Case	$Field_1	$Field_2	diameter	petitjean	petitjeanSC	radius	VDistEq	VDistMa	weinerPath	weinerPol	a_aro	a_count	a_IC	a_ICM	a_nH	b_1rotN	b_1rotR	b_ar	b_count	b_double	b_rotN	b_rotR	b_single	b_triple	chi0v	chi0v_C	chi1v	chi1v_C	reactive	Weight	a_heavy	a_nBr	a_nC	a_nCl	a_nF	a_nI	a_nN	a_nO	a_nP	a_nS	b_heavy	chi0	chi0_C	chi1	chi1_C	FCharge	VAdjEq	VAdjMa	zagreb	balabanJ	PEOE_PC+	PEOE_PC-	PEOE_RPC+	PEOE_RPC-	PEOE_VSA+0	PEOE_VSA+1	PEOE_VSA+2	PEOE_VSA+3	PEOE_VSA+4	PEOE_VSA+5	PEOE_VSA+6	PEOE_VSA-0	PEOE_VSA-1	PEOE_VSA-2	PEOE_VSA-3	PEOE_VSA-4	PEOE_VSA-5	PEOE_VSA-6	PEOE_VSA_FHYD	PEOE_VSA_FNEG	PEOE_VSA_FPNEG	PEOE_VSA_FPOL	PEOE_VSA_FPOS	PEOE_VSA_FPPOS	PEOE_VSA_HYD	PEOE_VSA_NEG	PEOE_VSA_PNEG	PEOE_VSA_POL	PEOE_VSA_POS	PEOE_VSA_PPOS	PC+	PC-	Q_PC+	Q_PC-	Q_RPC+	Q_RPC-	Q_VSA_FHYD	Q_VSA_FNEG	Q_VSA_FPNEG	Q_VSA_FPOL	Q_VSA_FPOS	Q_VSA_FPPOS	Q_VSA_HYD	Q_VSA_NEG	Q_VSA_PNEG	Q_VSA_POL	Q_VSA_POS	Q_VSA_PPOS	RPC+	RPC-	Kier1	Kier2	Kier3	KierA1	KierA2	KierA3	KierFlex	apol	bpol	mr	a_acc	a_acid	a_base	a_don	a_hyd	vsa_acc	vsa_acid	vsa_base	vsa_don	vsa_hyd	vsa_other	vsa_pol	SlogP	SlogP_VSA0	SlogP_VSA1	SlogP_VSA2	SlogP_VSA3	SlogP_VSA4	SlogP_VSA5	SlogP_VSA6	SlogP_VSA7	SlogP_VSA8	SlogP_VSA9	SMR	SMR_VSA0	SMR_VSA1	SMR_VSA2	SMR_VSA3	SMR_VSA4	SMR_VSA5	SMR_VSA6	SMR_VSA7	TPSA	density	vdw_area	vdw_vol	logP(o/w)	AM1_dipole	AM1_E	AM1_Eele	AM1_HF	AM1_HOMO	AM1_IP	AM1_LUMO	E	E_ang	E_ele	E_nb	E_oop	E_sol	E_stb	E_str	E_strain	E_tor	E_vdw	MNDO_dipole	MNDO_E	MNDO_Eele	MNDO_HF	MNDO_HOMO	MNDO_IP	MNDO_LUMO	dipole	pmi	rgyr	PM3_dipole	PM3_E	PM3_Eele	PM3_HF	PM3_HOMO	PM3_IP	PM3_LUMO	ASA	ASA+	ASA-	ASA_H	ASA_P	CASA+	CASA-	DASA	DCASA	FASA+	FASA-	FASA_H	FASA_P	FCASA+	FCASA-	VSA	dens	glob	std_dim1	std_dim2	std_dim3	vol
0	O=C1Cc2ccccc21	14	5	0.40000001	0.66666669	3	2.0374763	6.0111661	82	9	6	15	19.093584	1.2729056	6	0	0	6	16	1	0	0	9	0	4.9247561	4.5165076	2.9885812	2.784457	0	118.13499	9	0	8	0	0	0	0	1	0	0	10	6.2675848	5.2675848	4.3770099	3.7996597	0	0.80634952	4.321928	48	1.9917506	0.55215758	-0.55215758	0.3037563	0.52829289	19.440624	17.061544	0	8.458519	0	0	0	2.2085397	49.019615	0	0	0	13.566921	0	0.87638992	0.59035695	0.1236101	0.1236101	0.40964308	0	96.188843	64.795074	13.566921	13.566921	44.96069	0	0.551	-0.551	0.551	-0.551	0.30490017	0.52994555	0.87638992	0.59035695	0.1236101	0.1236101	0.40964308	0	96.188843	64.795074	13.566921	13.566921	44.96069	0	0.30490017	0.52994555	5.7600002	2	0.79778391	3.7926028	1.2373525	0.46401188	0.52142072	18.882757	7.517242	3.5572324	1	0	0	0	7	13.566921	0	0	0	83.459549	8.458519	0	1.42537	0	5.6876111	0	0	30.233366	18.868406	0	70.572739	0	0	3.44765	23.862217	0	0	6.37115	0	89.441139	5.6876111	0	17.07	0.71592176	109.75577	165.01105	1.539	3.0087588	-61.790962	-262.13068	34.34016	-9.7786903	9.7786903	-0.38433	32.127831	18.653997	0.10108809	14.236102	0.0000183	-2.0459037	-3.0502079	2.5897408	0.00868984	-0.30181804	14.135015	2.8890061	-61.930481	-261.95663	13.33594	-9.6495199	9.6495199	-0.44925001	0.55485678	465.92532	1.9859525	2.7227166	-57.766014	-255.49719	21.30443	-9.8412399	9.8412399	-0.44209	292.80704	173.26636	119.54068	254.99756	37.809479	95.469757	65.866913	53.72567	29.602844	0.59174246	0.40825754	0.87087238	0.12912764	0.3260501	0.22494991	138.13699	0.95898527	0.031031912	1.8531234	1.3826824	0.32644394	123.1875
0	Clc1ccc(cc1)C1c2c(OC(N)=C1C#N)[nH][nH0]c2C(F)(F)F	20.5	9	0.44444445	0.80000001	5	2.9548724	8.8052044	1046	40	11	31	63.522228	2.0491042	8	4	0.12121212	11	33	1	4	0.12121212	20	1	12.034564	7.3867512	6.6890297	3.9373927	0	340.69199	23	0	14	1	3	0	4	1	0	0	25	16.775656	8.654336	10.824718	5.3299165	0	0.45137304	5.643856	126	1.8910733	1.984028	-1.984028	0.21990655	0.14190939	10.993672	39.569592	30.187557	28.268095	0	0	9.0455017	26.718348	54.091755	0	62.889435	0	13.030231	0	0.9196645	0.57035327	0.047418144	0.080335513	0.4296467	0.032917369	252.71844	156.72977	13.030231	22.075731	118.06441	9.0455017	1.984	-1.984	1.984	-1.984	0.21975806	0.1421371	0.9196645	0.57035327	0.047418144	0.080335513	0.4296467	0.032917369	252.71844	156.72977	13.030231	22.075731	118.06441	9.0455017	0.21975806	0.1421371	17.811199	6.7188368	3.3833141	13.498437	5.0228677	2.5031736	2.9478636	39.027344	15.350656	7.7298865	2	0	0	2	15	27.163528	0	0	27.163528	171.24074	35.102367	0	3.6378839	43.897076	16.663008	16.663008	47.661102	9.1278973	8.0001755	12.170312	74.073341	0	88.843582	7.47961	0	103.60259	24.422523	42.955215	36.397793	70.572739	0	39.148643	87.720001	0.94282818	274.79419	361.3511	3.22276	6.5034299	-211.47655	-1294.2518	-38.420712	-9.3132095	9.3132095	-0.47703001	41.255032	10.493586	-1.36944	27.960054	0.013658823	-6.7040586	-0.019503847	4.4555321	0.4709495	-1.6482971	29.329494	6.7072964	-210.07507	-1280.2761	-73.319733	-9.6653404	9.6653404	-0.88665003	0.3312842	3913.7197	3.3893304	6.3207178	-189.06262	-1253.5502	-65.299553	-9.3517199	9.3517199	-0.76929998	490.86124	209.61472	281.24655	461.88745	28.973785	415.87558	557.9931	71.631828	142.11754	0.42703456	0.57296544	0.94097358	0.059026428	0.84723651	1.1367635	296.30197	1.2962539	0.25844708	2.3941593	1.9663773	1.2171353	262.82812
0	O=C(OC)C(=Cc1ccccc1)Cc1ccccc1	27.5	10	0.5	1	5	3.0835316	8.2117624	742	24	12	35	44.038036	1.2582296	16	6	0.16666667	12	36	2	7	0.19444445	22	0	10.874456	10.05796	6.1723208	5.3558245	0	252.31299	19	0	17	0	0	0	0	2	0	0	20	13.501789	11.794683	9.2920246	7.5993195	0	0.5023343	5.321928	90	1.8370569	1.2819585	-1.2819585	0.22611396	0.24570718	44.438282	59.715405	0	0	0	14.708499	0	16.671984	122.54904	0	0	0	13.566921	2.503756	0.8877303	0.56643993	0.058619183	0.11226971	0.4335601	0.053650524	243.37471	155.2917	16.070677	30.779177	118.86218	14.708499	1.2819999	-1.2819999	1.2819999	-1.2819999	0.22620904	0.24570982	0.8877303	0.56643993	0.058619183	0.11226971	0.4335601	0.053650524	243.37471	155.2917	16.070677	30.779177	118.86218	14.708499	0.22620904	0.24570982	15.39	8.3232002	5.1199999	10.64176	5.6256971	3.3992798	3.1509113	42.192688	20.365313	7.7993441	1	0	0	0	16	13.566921	0	0	0	231.98598	17.212255	0	3.4856701	0	7.7454643	34.862103	0	6.37115	57.437847	0	176.43184	17.643185	0	7.6581001	34.862103	0	0	9.5567245	0	195.30025	25.388649	35.383869	26.299999	0.67839164	274.1539	371.92822	4.2849998	1.9225819	-131.68051	-861.04773	-21.47216	-9.4770603	9.4770603	-0.040350001	53.640881	4.3658018	0.33600736	37.155846	0.089875452	-3.0116112	0.30334929	3.089937	0.18448219	8.6360712	36.819839	2.1363261	-131.95346	-854.63446	-20.477301	-9.3541203	9.3541203	-0.16594	0.15838133	2827.0093	3.3472936	1.911006	-123.45357	-846.66418	-19.763069	-9.5960798	9.5960798	-0.14751001	500.93936	319.46854	181.47081	477.54193	23.397421	409.55869	232.64558	137.99774	176.9131	0.63773894	0.36226103	0.95329291	0.046707094	0.81758136	0.46441865	296.54431	0.94632161	0.16213861	3.1647453	1.5520428	1.2743303	266.625
0	FC(F)(F)c1[nH0]cc2ccccc2c1	30.5	7	0.42857143	0.75	4	2.6168272	7.3132687	288	20	10	20	32.954617	1.6477309	6	1	0.047619049	11	21	0	1	0.047619049	10	0	7.0452085	5.4641018	3.9921281	2.9433756	0	197.159	14	0	10	0	3	0	1	0	0	0	15	10.181798	6.4746914	6.5714984	4.16325	0	0.61744827	4.9068904	74	1.97798	1.0108126	-1.0108126	0.42958131	0.24767613	18.954454	25.592316	6.6995511	0	0	0	9.0455017	14.463444	49.019615	0	35.725906	0	5.6825762	0	0.91083801	0.63500065	0.034401625	0.089161992	0.36499935	0.054760367	150.45529	104.89154	5.6825762	14.728078	60.291824	9.0455017	1.01	-1.0089999	1.01	-1.0089999	0.42970297	0.24777007	0.91083801	0.63500065	0.034401625	0.089161992	0.36499935	0.054760367	150.45529	104.89154	5.6825762	14.728078	60.291824	9.0455017	0.42970297	0.24777007	10.515555	3.8677685	2.3431952	7.3165379	2.6076245	1.5418365	1.3627703	24.371758	11.488242	4.7291932	1	0	0	0	12	5.6825762	0	0	0	148.53047	6.6995511	0	3.5651	0	16.78553	0	0	2.7567475	0	7.7595162	110.57621	0	44.880341	4.6862001	0	61.665871	7.7595162	2.7567475	5.1459289	105.43027	0	0	12.89	0.87367022	165.18336	225.66753	2.82776	5.3826761	-131.1913	-594.28638	-104.1743	-9.5545998	9.5545998	-1.10334	34.557411	0.87890446	3.6402795	29.928194	0.007670505	-1.6035827	0.092017502	3.0656118	0.24413507	0.58501393	26.287914	5.9925723	-130.46506	-592.12701	-104.33779	-9.4886999	9.4886999	-1.26582	0.64992213	1528.7289	2.7845623	5.2036252	-119.71445	-569.76172	-109.90796	-9.6817503	9.6817503	-1.24756	354.6434	146.73663	202.04015	338.79492	15.848473	148.20399	203.85851	55.303513	55.654507	0.41375828	0.56969947	0.95531154	0.044688474	0.41789585	0.57482678	187.43799	1.1952425	0.018572623	2.524826	1.4468987	0.34408686	164.95312
0	O=C(OC1Cc2ccccc21)C	31	7	0.42857143	0.75	4	2.6096692	6.8331542	203	13	6	22	29.668934	1.3485879	10	3	0.13043478	6	23	1	3	0.13043478	16	0	6.9103546	6.0938582	4.0217776	3.3778272	1	162.188	12	0	10	0	0	0	0	2	0	0	13	8.552042	6.8449349	5.7708569	4.3770099	0	0.68129086	4.7004399	62	1.8244798	0.86278003	-0.86278003	0.30090076	0.35584843	48.775921	26.231859	0	0	0	14.708499	0	4.4170794	49.019615	0	0	0	13.566921	2.503756	0.80669218	0.43653923	0.10093147	0.19330782	0.56346077	0.092376344	128.44447	69.50737	16.070677	30.779177	89.716278	14.708499	0.86299998	-0.86199999	0.86299998	-0.86199999	0.30127463	0.35614848	0.80669218	0.43653923	0.10093147	0.19330782	0.56346077	0.092376344	128.44447	69.50737	16.070677	30.779177	89.716278	14.708499	0.30127463	0.35614848	8.5917158	3.3950617	1.7013233	6.3585672	2.4361072	1.1912398	1.2908459	25.871929	13.80607	4.6511531	1	0	0	0	9	13.566921	0	0	0	121.32652	17.212255	0	1.9423701	0	7.7454643	34.862103	0	6.37115	18.868406	0	70.572739	6.4686494	33.326015	4.4763999	34.862103	0	0	12.839799	0	89.441139	7.7454643	33.326015	26.299999	0.7223419	159.22365	224.53079	2	1.7004311	-89.209412	-448.621	-23.96839	-9.3915701	9.3915701	0.37239999	24.830553	7.376596	-2.4037392	15.472651	0.001794678	-0.59398741	-0.61217117	1.8005885	0.4978838	0.79109317	17.87639	1.6653627	-89.477844	-445.91672	-40.239811	-9.3772297	9.3772297	0.10964	0.21240608	1042.4988	2.5352945	1.7598478	-83.474678	-438.95264	-32.226189	-9.51367	9.51367	0.24089999	371.57895	256.3645	115.21445	332.96268	38.616283	221.24257	99.31485	141.15007	121.92773	0.68993282	0.31006721	0.89607519	0.10392484	0.59541202	0.26727793	193.42802	0.97823316	0.088156484	2.5504565	1.4300616	0.75726008	165.79688
0	O=C(OC)C1=Cc2ccccc2C1C	31.5	7	0.42857143	0.75	4	2.5758195	7.3247094	284	21	6	26	34.172333	1.3143204	12	4	0.14814815	6	27	2	4	0.14814815	19	0	8.2805986	7.4641018	4.6258979	3.809401	0	188.226	14	0	12	0	0	0	0	2	0	0	15	10.129392	8.4222851	6.736382	5.0436769	0	0.61744827	4.9068904	72	2.04267	0.96165657	-0.96165657	0.30170053	0.32753846	44.267742	34.123089	0	0	0	14.708499	0	16.671984	67.767296	0	0	0	13.566921	2.503756	0.84102428	0.5191381	0.083005719	0.15897572	0.4808619	0.075970009	162.83011	100.50996	16.070677	30.779177	93.099327	14.708499	0.963	-0.96100003	0.963	-0.96100003	0.30114228	0.32778355	0.84102428	0.5191381	0.083005719	0.15897572	0.4808619	0.075970009	162.83011	100.50996	16.070677	30.779177	93.099327	14.708499	0.30114228	0.32778355	10.515555	4.2448978	1.8834721	7.6497684	3.0045149	1.3052555	1.6417031	30.725515	15.992484	5.5333524	1	0	0	0	11	13.566921	0	0	0	152.94351	17.212255	0	2.3601	0	7.7454643	34.862103	0	6.37115	38.569443	4.4107962	70.572739	17.643185	33.326015	5.4850001	34.862103	0	0	13.967521	0	70.572739	25.388649	68.709885	26.299999	0.70368159	193.60928	267.48746	2.6849999	2.1550584	-101.5477	-558.48047	-41.600399	-9.2268496	9.2268496	-0.69450003	37.142136	18.010353	-0.46487749	21.225626	0.012559767	-0.96392262	-0.93294942	2.1248426	0.079121366	-3.2982965	21.690504	2.4577909	-101.81185	-554.61652	-46.620201	-9.1463604	9.1463604	-0.74189001	0.13211727	1509.6597	2.8320422	2.0467196	-95.119629	-548.08368	-45.920109	-9.3129301	9.3129301	-0.76433998	398.2843	265.50952	132.77478	362.94916	35.335155	255.68567	127.59656	132.73474	128.08911	0.66663319	0.33336684	0.91128159	0.088718422	0.64196771	0.32036552	218.67284	0.97416008	0.042736348	2.8430035	1.5812628	0.58772761	193.21875
0	O=C(C)c1cccc(c1)C(=O)C	32	6	0.5	1	3	2.4735358	6.8644905	197	15	6	22	29.668934	1.3485879	10	4	0.18181819	6	22	2	4	0.18181819	14	0	7.1258979	6.309401	3.7296154	3.3213673	0	162.188	12	0	10	0	0	0	0	2	0	0	12	9.1378279	7.1378284	5.6090608	4.4543605	0	0.65002245	4.5849624	56	2.4419808	0.79123646	-0.79123646	0.20238221	0.36949208	30.009396	17.061544	0	16.917038	0	0	0	49.750259	36.764713	0	0	0	27.133842	0	0.847251	0.63978195	0.152749	0.152749	0.36021805	0	150.50294	113.64881	27.133842	27.133842	63.98798	0	0.79100001	-0.78899997	0.79100001	-0.78899997	0.2022756	0.37008873	0.847251	0.63978195	0.152749	0.152749	0.36021805	0	150.50294	113.64881	27.133842	27.133842	63.98798	0	0.2022756	0.37008873	10.083333	4.296875	2.7777777	6.8251495	2.7922201	1.7475294	1.58811	25.871929	12.84807	4.7723527	2	0	0	0	8	27.133842	0	0	0	126.46796	16.917038	0	2.0918	0	11.375222	0	0	54.095581	0	0	70.572739	0	66.652031	4.6451001	47.724434	0	0	6.37115	0	70.572739	11.375222	66.652031	34.139999	0.70841682	177.6368	228.94431	1.649	5.6278486	-89.260017	-437.34857	-50.881962	-10.16655	10.16655	-0.76618999	31.139599	4.2001481	-0.98646563	24.398819	0.000257923	-1.8604668	1.2451984	1.7854387	0.033280939	-0.49026462	25.385284	5.1932311	-89.490517	-433.9411	-46.98151	-9.9387903	9.9387903	-0.84895998	1.0342183	1135.4902	2.6459544	5.3303537	-83.522888	-427.86823	-57.865002	-10.22357	10.22357	-0.81760001	362.94653	198.38605	164.5605	303.58328	59.363251	156.92337	129.83823	33.82555	27.085131	0.54659855	0.45340148	0.8364408	0.16355921	0.43235943	0.35773376	188.1205	0.96837687	0.019073732	2.7844853	1.3592166	0.38455883	167.48438
0	O=C(OC)[nH0]1[nH0]c(C)cc1	32.5	6	0.5	1	3	2.3319473	6.3110805	120	10	5	18	31.548876	1.7527152	8	4	0.22222222	5	18	1	4	0.22222222	12	0	5.8656244	4.1547008	2.8439176	1.1220084	0	140.142	10	0	6	0	0	0	2	2	0	0	10	7.5604777	4.5689139	4.736382	1.4855986	0	0.72192812	4.321928	46	2.3300586	0.92756629	-0.92756629	0.4176544	0.32314461	54.53973	28.026482	0	0	0	0	19.199511	31.002581	0	0	9.4210396	13.566921	2.503756	0	0.77713776	0.35697138	0.10154603	0.22286227	0.64302862	0.12131624	122.98983	56.494297	16.070677	35.270187	101.76572	19.199511	0.92699999	-0.92799997	0.92699999	-0.92799997	0.41747573	0.32327586	0.77713776	0.35697138	0.10154603	0.22286227	0.64302862	0.12131624	122.98983	56.494297	16.070677	35.270187	101.76572	19.199511	0.41747573	0.32327586	8.1000004	3.4082839	1.9911112	5.697825	2.2910638	1.2890133	1.305408	19.698343	13.599656	3.6829855	2	0	0	0	4	22.987961	0	0	0	101.17488	28.402819	0	0.80602002	0	25.756214	10.999887	0	2.7567475	35.383869	0	34.85754	0	57.188232	3.4767001	34.862103	18.439579	0	2.7567475	0	34.85754	7.3166366	68.709885	44.119999	0.7826699	158.26003	179.05632	0.70999998	0.67930037	-83.731621	-368.60028	-7.3491402	-10.02875	10.02875	-0.04786	14.140152	4.8759155	-0.13104346	8.187561	0.000129065	-2.3311033	0.5617162	0.83024782	0.78831542	-0.31541729	8.3186045	0.30374166	-84.060715	-369.31448	-43.015289	-10.02927	10.02927	-0.071029998	0.23842317	756.5108	2.3233969	0.41135263	-75.668877	-357.25024	-36.660049	-9.8552303	9.8552303	-0.33465999	337.74954	245.65567	92.09388	286.78741	50.962143	227.72281	85.46312	153.5618	142.25969	0.72733086	0.27266914	0.84911263	0.15088737	0.6742357	0.25303695	166.62454	1.025273	0.025260894	2.6331077	1.3347625	0.41849762	136.6875
0	Nc1ccccc1CCc1ccccc1N	33	9	0.44444445	0.80000001	5	2.9646072	7.6786094	472	21	12	32	40.697033	1.2717823	16	5	0.15151516	12	33	0	5	0.15151516	21	0	9.1877165	8.0330153	5.4391575	4.8618073	0	212.29599	16	0	14	0	0	0	2	0	0	0	17	11.380469	9.3804693	7.7708569	6.6161566	0	0.56510133	5.0874629	78	1.7368677	1.1526109	-1.1526109	0.10751978	0.26204559	30.460646	34.123089	34.476051	0	0	0	0	46.329514	73.529427	0	0	0	0	13.302238	0.94271731	0.57342446	0.057282679	0.057282679	0.42657557	0	218.91872	133.16118	13.302238	13.302238	99.059784	0	1.154	-1.15	1.154	-1.15	0.10745234	0.26260871	0.94271731	0.57342446	0.057282679	0.057282679	0.42657557	0	218.91872	133.16118	13.302238	13.302238	99.059784	0	0.10745234	0.26260871	12.456747	6.0743804	3.495199	9.0254297	4.2972898	2.4285064	2.4240556	37.50869	16.171312	6.7096963	0	0	0	2	12	0	0	0	35.484978	162.50203	13.399102	0	2.6361401	65.794373	0	0	0	6.37115	37.736813	0	141.14548	0	5.513495	6.9116802	0	0	0	6.37115	5.513495	244.67667	0	0	52.040001	0.65921247	232.22096	322.04486	2.694	1.3588823	-105.23702	-658.15967	33.311081	-8.42241	8.42241	0.47220999	63.156868	9.8909006	-0.88000304	33.576294	0.034879494	0.19678012	-0.1009605	4.052834	0.41722912	15.702921	34.456299	0.48182362	-105.39079	-653.69373	45.210258	-8.6510401	8.6510401	0.18527	0.097260922	2359.9792	3.3341351	0.69427013	-96.69281	-643.62	35.035561	-8.5363798	8.5363798	0.27434999	446.24527	280.065	166.18027	429.26575	16.9795	323.19501	191.1073	113.88473	132.08769	0.62760329	0.37239671	0.9619503	0.038049702	0.72425419	0.42825621	261.96707	0.9132852	0.031045016	3.156831	1.6372904	0.55622083	232.45312
0	c1ccc2c(c1)CCc1ccccc12	34	7	0.42857143	0.75	4	2.4920335	7.3316159	271	22	12	26	25.888914	0.99572748	12	0	0	12	28	0	0	0	16	0	8.0330153	8.0330153	5.1118073	5.1118073	0	180.25	14	0	14	0	0	0	0	0	0	0	16	9.3804693	9.3804693	6.9494896	6.9494896	0	0.64206427	5	76	1.7617754	0.62251961	-0.62251961	0.10018999	0.098736748	17.061544	34.123089	0	0	0	0	0	26.236786	98.03923	0	0	0	0	0	1	0.70828426	0	0	0.29171574	0	175.46065	124.27602	0	0	51.184631	0	0.62400001	-0.62	0.62400001	-0.62	0.099358976	0.0983871	1	0.70828426	0	0	0.29171574	0	175.46065	124.27602	0	0	51.184631	0	0.099358976	0.0983871	9.2421875	3.8677685	1.648283	6.3596392	2.5762124	1.0706551	1.1702701	32.641518	13.118484	5.9094687	0	0	0	0	14	0	0	0	0	166.9191	0	0	3.4521401	0	0	0	0	6.37115	37.736813	0	147.51663	0	0	5.9285998	0	0	0	6.37115	6.37115	178.88228	0	0	0	0.64650667	175.46065	278.80609	4.3717999	0.39126205	-84.878731	-507.30838	38.751099	-8.6711798	8.6711798	-0.17828999	41.609116	1.3992172	0.28688753	36.803204	0.027021075	-0.17569833	-0.51972061	5.0425911	0.019859774	-1.1431977	36.516319	0.021283796	-84.953079	-504.48648	38.545078	-8.6364202	8.6364202	-0.36418	0.04582721	1256.7207	2.6404731	0.37148082	-79.932259	-497.8685	38.499821	-8.7980003	8.7980003	-0.30645001	389.4639	220.4446	169.0193	389.4639	0	137.55743	104.79197	51.425293	32.765461	0.56602061	0.43397939	1	0	0.35319686	0.26906723	211.11229	0.90906221	0.035266899	2.5168386	1.7491477	0.47264928	198.28125
0	O=C1Cc2cccc(OC)c21	35	5	0.40000001	0.66666669	3	2.2150841	6.6212654	144	14	6	19	26.181297	1.3779631	8	2	0.1	6	20	1	2	0.1	13	0	6.2556543	5.4391575	3.5176203	2.7011237	0	148.161	11	0	9	0	0	0	0	2	0	0	12	7.8449349	6.1378284	5.3256984	3.6329932	0	0.71860999	4.5849624	58	2.0280442	0.81311208	-0.81311208	0.20930909	0.42700821	42.229744	36.259377	0	8.458519	0	0	0	14.463444	24.509808	0	0	0	13.566921	2.503756	0.88681948	0.38765633	0.1131805	0.1131805	0.61234367	0	125.92089	55.04393	16.070677	16.070677	86.947639	0	0.81199998	-0.81300002	0.81199998	-0.81300002	0.2093596	0.42681426	0.88681948	0.38765633	0.1131805	0.1131805	0.61234367	0	125.92089	55.04393	16.070677	16.070677	86.947639	0	0.2093596	0.42681426	7.6388888	2.8027682	1.1111112	5.4812407	1.9360536	0.74157411	0.96472508	22.778343	11.619656	4.1979575	1	0	0	0	7	13.566921	0	0	0	103.30949	19.420795	0	1.43397	10.999887	5.6876111	0	0	30.233366	54.252274	0	52.929554	0	5.2434282	4.10285	23.862217	10.999887	0	11.614578	0	71.797958	5.6876111	35.383869	26.299999	0.74042881	141.99156	200.10162	1.493	4.0929909	-82.424042	-385.18719	-2.35974	-9.4170904	9.4170904	-0.33048999	44.961304	25.023657	1.207027	20.246119	0.000021	-4.341979	-2.7337642	2.7235641	0.01137758	-0.29829463	19.039091	3.821974	-82.675201	-384.70554	-25.69199	-9.2293997	9.2293997	-0.42116001	0.86508983	753.85205	2.2556729	3.5785794	-76.967438	-377.39288	-14.80852	-9.4398003	9.4398003	-0.40700001	332.91949	232.90829	100.0112	289.75742	43.162071	189.12154	81.309105	132.89709	107.81243	0.69959342	0.30040658	0.8703528	0.12964718	0.56806988	0.24423054	169.23441	0.97826308	0.034130197	2.2325788	1.5488141	0.41245463	151.45312
0	O=C(C)CCc1oc2ccc(OC)cc2c1c1oc(C)cc1	35.5	10	0.5	1	5	3.1035256	8.651907	1016	32	14	40	54.759823	1.3689955	18	8	0.19047619	15	42	1	8	0.19047619	26	0	12.933958	11.300965	7.2388172	5.6058245	1	298.33798	22	0	18	0	0	0	0	4	0	0	24	15.68987	12.568549	10.579719	7.2540202	0	0.46637034	5.5849624	116	1.7231181	1.6773492	-1.6773492	0.082896888	0.27415422	87.26268	44.790146	42.292599	0	0	0	0	98.769875	0	0	0	0	13.566921	7.5112681	0.92835265	0.40737838	0.071647368	0.071647368	0.59262162	0	273.1153	119.84806	21.07819	21.07819	174.34543	0	1.682	-1.676	1.682	-1.676	0.082639717	0.274463	0.92835265	0.40737838	0.071647368	0.071647368	0.59262162	0	273.1153	119.84806	21.07819	21.07819	174.34543	0	0.082639717	0.274463	16.84375	7.2664361	3.7530863	12.1495	5.1527615	2.6285985	2.8456123	46.890274	26.383726	8.487114	1	0	0	0	12	13.566921	0	0	0	209.55186	58.262386	0	4.5313902	10.999887	5.6876111	23.862217	0	10.897642	73.266968	0	104.25949	18.868406	71.895454	8.4207001	42.876907	10.999887	0	16.141069	16.043571	125.95274	5.6876111	102.0359	52.580002	0.7282117	294.19348	409.68579	2.925	2.9846778	-166.1454	-1126.3418	-64.801361	-8.4372997	8.4372997	-0.51401001	31.195599	10.422353	-6.2614746	17.478998	0.049381055	-4.0317135	0.17543511	1.8398173	0.093966566	1.2296132	23.740473	2.7427557	-166.6685	-1118.8973	-99.008949	-8.4860401	8.4860401	-0.59638	1.1739167	4196.4194	3.7504654	2.5691876	-155.37418	-1109.1975	-87.866089	-8.5305595	8.5305595	-0.57644999	537.50873	363.35837	174.15033	483.70804	53.800671	611.16882	291.87595	189.20805	319.29285	0.67600465	0.32399535	0.89990735	0.10009265	1.1370398	0.5430162	333.74268	1.0145934	0.032526102	3.6678734	2.0446198	0.66150075	294.04688
0	O=C(OCC)c1[nH0][nH0](Cc2ccccc2)c(C)c1	37	11	0.45454547	0.83333331	6	3.1723533	8.0212154	657	23	11	34	51.670769	1.5197284	16	7	0.2	11	35	1	7	0.2	23	0	10.589239	8.878315	5.9590588	4.2986941	0	244.29399	18	0	14	0	0	0	2	2	0	0	19	12.957819	9.9662552	8.7027082	5.6590319	0	0.52150291	5.2479277	88	1.7964398	1.3927065	-1.3927065	0.22547927	0.22296163	32.291866	70.797478	0	6.6995511	0	0	14.708499	51.958797	61.274521	0	9.4210396	0	13.566921	2.503756	0.88306779	0.52702588	0.0610536	0.11693219	0.47297412	0.055878595	232.44325	138.72504	16.070677	30.779177	124.4974	14.708499	1.392	-1.393	1.392	-1.393	0.22557472	0.22325915	0.88306779	0.52702588	0.0610536	0.11693219	0.47297412	0.055878595	232.44325	138.72504	16.070677	30.779177	124.4974	14.708499	0.22557472	0.22325915	14.409972	6.9632001	3.9958377	10.347971	4.8937588	2.7636702	2.8133595	39.112686	22.345312	7.1340847	2	0	0	0	11	22.987961	0	0	0	198.23439	30.611359	0	2.68292	0	26.185041	10.999887	20.926258	32.561287	0	0	105.85911	0	85.091606	6.86695	34.862103	18.439579	0	8.69907	0	124.29868	28.671722	66.652031	44.119999	0.71245891	263.22244	342.88855	2.21	4.1581135	-132.93182	-826.18298	3.46331	-9.6129799	9.6129799	-0.042720001	29.168854	3.2349362	1.6740065	24.94754	0.00578677	-0.97060966	0.38161689	2.3551741	0.24867235	-1.756201	23.273535	3.8694928	-133.31781	-822.07263	-26.54319	-9.65135	9.65135	-0.19032	0.26223624	2864.3892	3.4242039	4.2657528	-122.11575	-808.53198	-20.73987	-9.7301798	9.7301798	-0.21233	505.19934	323.47772	181.72162	463.08224	42.117104	450.28101	253.13821	141.7561	197.14278	0.64029717	0.3597028	0.91663271	0.083367303	0.8912937	0.50106603	290.32471	0.97980922	0.079125822	3.2345254	2.0663612	0.9098497	249.32812
0	O=C(O)C(C)Cc1ccccc1	37.200001	7	0.42857143	0.75	4	2.6459539	6.8380055	212	13	6	24	31.800268	1.3250113	12	5	0.20833333	6	24	1	5	0.20833333	17	0	7.0266705	6.1712084	3.9662416	3.5385108	0	164.20399	12	0	10	0	0	0	0	2	0	0	12	8.9746914	6.9746914	5.6983771	4.5436769	0	0.65002245	4.5849624	54	2.2183652	1.0135571	-1.0135571	0.25923502	0.32663038	25.592316	21.326929	0	0	10.324173	14.708499	0	10.909853	80.022194	0	0	0	13.566921	7.7675405	0.74830353	0.60942066	0.11581068	0.2516965	0.39057937	0.13588582	137.8513	112.26651	21.334461	46.367134	71.95192	25.032671	1.015	-1.016	1.015	-1.016	0.25911331	0.3257874	0.74830353	0.60942066	0.11581068	0.2516965	0.39057937	0.13588582	137.8513	112.26651	21.334461	46.367134	71.95192	25.032671	0.25911331	0.3257874	10.083333	4.8888888	3.515625	7.4624853	3.5079942	2.4615855	2.1815295	27.205517	14.076484	4.8384042	2	0	0	2	9	0	0	0	0	128.6765	14.708499	27.133842	1.94977	0	7.7454643	23.862217	25.385227	7.5963712	18.868406	0	88.215919	0	33.326015	4.6945801	23.862217	0	29.796022	3.185575	0	107.08433	7.7454643	33.326015	37.299999	0.69493246	184.21843	236.2877	2.1289999	4.2869339	-90.499588	-469.90143	-80.254448	-9.8195496	9.8195496	0.041170001	20.973379	1.5530516	-1.104256	19.487707	0.005338033	-2.9643435	0.10491165	2.1290166	0.20972754	-2.3066452	20.591963	4.1754041	-90.764931	-466.3956	-71.368141	-9.7084198	9.7084198	-0.19021	0.66352355	1060.5073	2.5413527	4.1596141	-84.892799	-461.06119	-79.211182	-9.9456301	9.9456301	-0.09787	362.0607	210.05002	152.0107	287.27954	74.781166	213.20076	154.44287	58.039318	58.757896	0.58015138	0.41984865	0.79345679	0.20654318	0.58885366	0.42656621	199.011	0.94471914	0.14378922	2.3868401	1.2411798	0.90507895	173.8125
0	Cc1cc2CCc2c(C)c1C	37.5	5	0.40000001	0.66666669	3	2.1168346	6.6353545	138	16	6	25	24.739689	0.98958755	14	3	0.11538462	6	26	0	3	0.11538462	20	0	7.4915638	7.4915638	4.2844572	4.2844572	0	146.233	11	0	11	0	0	0	0	0	0	0	12	8.0080719	8.0080719	5.1983771	5.1983771	0	0.71860999	4.5849624	60	2.0968785	0.43879008	-0.43879008	0.14199902	0.12561795	55.45002	4.2653861	0	0	0	0	0	84.688354	12.254904	0	0	0	0	0	1	0.6188184	0	0	0.38118163	0	156.65866	96.94326	0	0	59.715405	0	0.442	-0.43700001	0.442	-0.43700001	0.1402715	0.12585813	1	0.6188184	0	0	0.38118163	0	156.65866	96.94326	0	0	59.715405	0	0.1402715	0.12585813	7.6388888	2.5	1.024	6.0332351	1.9227798	0.76899815	1.0545985	28.695103	15.304898	4.7685595	0	0	0	0	11	0	0	0	0	146.69353	0	0	2.7104001	0	0	0	0	15.927875	37.736813	0	17.643185	0	99.978043	4.8060999	0	0	0	15.927875	0	55.379993	0	99.978043	0	0.61670524	156.65866	237.11977	3.8515	0.20471688	-69.386269	-391.68628	36.41164	-8.8054705	8.8054705	0.52899998	34.421101	7.6140943	-0.76664925	21.311188	0.0000833	-0.21606299	-0.33313236	3.6340427	0.97221297	2.1948256	22.077837	0.16302454	-69.572029	-389.70221	22.27499	-9.0499601	9.0499601	0.11258	0.026018776	785.89642	2.3182483	0.21822236	-65.855301	-384.71301	23.912769	-8.9333296	8.9333296	0.40998	361.73199	241.85095	119.88107	361.73199	0	106.89812	52.388023	121.96989	54.510094	0.6685915	0.3314085	1	0	0.29551744	0.14482552	192.30621	0.83123827	0.065099329	2.2088275	1.8016465	0.56357282	175.92188
0	OC1Cc2cc(OC)ccc21	38	7	0.42857143	0.75	4	2.4408393	6.5839596	152	13	6	21	28.490061	1.3566695	10	3	0.13636364	6	22	0	3	0.13636364	16	0	6.3719697	5.5165076	3.6590819	2.7885108	0	150.177	11	0	9	0	0	0	0	2	0	0	12	7.8449349	6.1378284	5.3088617	3.6161563	0	0.71860999	4.5849624	58	1.9019715	0.8995409	-0.8995409	0.2337238	0.4300504	42.229744	43.221149	0	0	10.324173	0	0	28.926888	12.254904	0	0	0	0	10.271297	0.86011189	0.3494786	0.069764487	0.13988812	0.6505214	0.070123628	126.63268	51.453087	10.271297	20.595469	95.775063	10.324173	0.89899999	-0.89899999	0.89899999	-0.89899999	0.23359288	0.4304783	0.86011189	0.3494786	0.069764487	0.13988812	0.6505214	0.070123628	126.63268	51.453087	10.271297	20.595469	95.775063	10.324173	0.23359288	0.4304783	7.6388888	2.8027682	1.2098299	6.0332351	2.1556423	0.90855169	1.182318	24.111931	12.84807	4.2431846	1	0	0	1	8	0	0	0	0	111.76801	10.962276	13.566921	1.38017	36.385113	0	0	0	6.37115	54.252274	0	52.929554	6.4686494	5.2434282	4.1768799	0	36.385113	0	18.083227	0	71.797958	0	35.383869	29.459999	0.72393644	147.22815	207.44501	1.404	2.2413056	-83.65123	-402.11407	-25.14753	-8.9624004	8.9624004	0.36704001	35.815586	12.582563	0.037854761	19.874935	0.001208594	-3.2938826	-0.231905	2.0420625	0.040032249	1.5467217	19.83708	2.2069929	-83.939758	-400.69543	-44.841202	-8.8950796	8.8950796	0.10674	0.49674448	947.18079	2.5113933	2.064827	-78.327431	-394.02515	-30.87907	-9.06042	9.06042	0.27304	348.28967	254.5369	93.752777	289.57538	58.714283	228.82866	84.283745	160.78412	144.54492	0.73081952	0.26918048	0.83142114	0.16857888	0.65700674	0.24199325	178.11615	0.97260958	0.043325294	2.6026695	1.293131	0.54173863	154.40625
0	O=C1C(C)C2CCC1(C)C2(C)C	38	4	0.25	0.33333334	3	1.8649843	6.9305148	156	23	0	30	34.094318	1.1364774	18	4	0.12903225	0	31	1	4	0.12903225	30	0	8.4771624	8.0689144	4.9539595	4.7498355	0	166.26399	12	0	11	0	0	0	0	1	0	0	13	9.1462641	8.1462641	5.4105191	4.833169	0	0.68129086	4.7004399	72	2.4429059	0.65486795	-0.65486795	0.21801157	0.45278695	76.776947	0	8.458519	0	0	0	0	17.402626	74.990707	0	0	0	13.566921	0	0.92904174	0.55419785	0.070958287	0.070958287	0.44580215	0	177.6288	105.96026	13.566921	13.566921	85.235466	0	0.65899998	-0.65499997	0.65899998	-0.65499997	0.21699545	0.45343512	0.92904174	0.55419785	0.070958287	0.070958287	0.44580215	0	177.6288	105.96026	13.566921	13.566921	85.235466	0	0.21699545	0.45343512	8.5917158	2.0793951	0.73469388	7.9262309	1.9031436	0.66823101	1.257063	32.164272	20.635727	4.9038696	1	0	0	0	10	13.566921	0	0	0	153.66786	8.458519	0	2.6477001	0	5.6876111	23.862217	0	8.8215923	0	0	0	37.736813	133.30406	4.8783002	23.862217	0	8.8215923	0	0	37.736813	5.6876111	133.30406	17.07	0.64945936	191.19572	256.00369	2.27	0.11797457	-85.621727	-513.14838	11.1758	-10.27349	10.27349	0.97509003	605.66504	275.89969	0.31751069	142.14073	0.018393973	-1.3133556	-2.9166319	179.65427	0.041872177	10.873846	141.82217	2.4723513	-85.986908	-512.6076	-10.55081	-9.9886503	9.9886503	0.74005997	0.60670471	858.22339	2.2719619	0.26619917	-81.254967	-490.12115	-19.21365	-10.6444	10.6444	1.00011	367.69727	255.7802	111.91706	332.77301	34.924259	168.55916	73.305672	143.86314	95.253479	0.69562715	0.30437285	0.90501899	0.094981022	0.45841831	0.19936422	208.65715	0.8797037	0.36198372	1.9452828	1.427529	1.1703811	189
0	O=[N+]([O-])c1cc(ccc1C=NCC(OCC)OCC)C=NCC(OCC)OCC	38	17	0.47058824	0.8888889	9	3.8977468	9.3990974	2782	38	6	60	94.130127	1.5688354	31	19	0.31666666	6	60	3	21	0.34999999	51	0	17.575224	13.784093	9.7954264	5.9603081	0	409.483	29	0	20	0	0	0	3	6	0	0	29	21.484917	14.664926	14.048774	6.9277468	0	0.36205125	5.8579812	128	2.3948886	2.752162	-2.752162	0.10181933	0.12706636	156.73654	113.66356	0	22.309816	0	6.6995511	0	89.454155	12.254904	0	0	0	45.2962	10.015024	0.8641395	0.34401852	0.12118234	0.1358605	0.65598148	0.014678165	394.41898	157.02028	55.311226	62.010777	299.40945	6.6995511	2.7539999	-2.7509999	2.7539999	-2.7509999	0.1016703	0.12722646	0.8641395	0.34401852	0.12118234	0.1358605	0.65598148	0.014678165	394.41898	157.02028	55.311226	62.010777	299.40945	6.6995511	0.1016703	0.12722646	27.034483	16.662857	11.259964	22.402634	13.710188	9.2162666	10.591184	63.982582	45.449417	11.075198	6	0	0	0	20	21.380177	0	0	0	372.3533	40.6306	0	3.2307999	0	7.0856161	95.48127	171.5192	6.37115	33.57106	0	52.929554	0	136.06081	11.20984	51.085167	33.57106	50.935009	23.424154	2.7567475	52.929554	120.58419	167.73277	107.46	0.73604357	456.42975	556.32983	3.2639999	3.7365837	-239.69897	-1827.5166	-132.25627	-9.8361597	9.8361597	-1.26668	69.436844	13.018601	-1.2912307	43.687237	0.15853766	-1.4063966	1.6385041	3.0882788	1.3264015	7.845686	44.978466	4.3823433	-240.54553	-1815.1204	-107.60868	-10.07059	10.07059	-1.4536099	0.91950482	12162.983	5.4500704	4.0444155	-220.84607	-1797.7275	-129.95673	-9.8266802	9.8266802	-1.37762	787.40045	569.91785	217.48262	701.15991	86.240524	1569.5537	598.29468	352.43521	971.25903	0.72379667	0.2762033	0.89047438	0.10952563	1.9933361	0.7598353	482.2153	1.0110691	0.075144269	5.715179	1.6422261	1.5666709	405
0	O=C(O)C1(C)CCCCC1	38.200001	5	0.40000001	0.66666669	3	2.1110144	6.3436699	111	13	0	24	30.736132	1.2806721	14	3	0.125	0	24	1	3	0.125	23	0	6.390996	5.5355339	3.8848376	3.4571068	0	142.198	10	0	8	0	0	0	0	2	0	0	10	7.612884	5.612884	4.6504827	3.4957819	0	0.72192812	4.321928	48	2.4908791	0.88029075	-0.88029075	0.30165103	0.37584978	55.45002	0	0	0	10.324173	14.708499	0	17.402626	44.851616	0	0	0	13.566921	7.7675405	0.71739662	0.50946546	0.13003157	0.28260338	0.49053457	0.15257183	117.70426	83.588707	21.334461	46.367134	80.482689	25.032671	0.88499999	-0.88099998	0.88499999	-0.88099998	0.30056497	0.37570941	0.71739662	0.50946546	0.13003157	0.28260338	0.49053457	0.15257183	117.70426	83.588707	21.334461	46.367134	80.482689	25.032671	0.30056497	0.37570941	8.1000004	2.9387755	1.75	7.3419299	2.6317501	1.5517305	1.9322125	25.019102	16.262897	3.9634869	2	0	0	2	7	0	0	0	0	108.45092	14.708499	27.133842	2.0414	0	7.7454643	23.862217	25.385227	0	0	0	0	94.342026	33.326015	3.8827801	23.862217	0	25.385227	0	0	94.342026	7.7454643	33.326015	37.299999	0.69319409	164.0714	205.13446	1.954	4.2657948	-80.637558	-422.24445	-119.70251	-10.87166	10.87166	1.23139	18.636349	4.0990729	-0.057058252	15.53009	0.002358873	-2.9289615	0.32950085	2.7595692	0.02841633	-4.0842438	15.587148	4.0586329	-80.958298	-417.00848	-102.36205	-11.08968	11.08968	1.06329	0.68700838	589.55432	2.0361753	4.1500545	-76.001251	-414.52719	-115.43751	-10.90575	10.90575	1.18243	320.55508	225.24388	95.311195	248.295	72.260078	199.34084	83.969162	129.93268	115.37167	0.70266825	0.29733172	0.77457827	0.22542173	0.6218614	0.26194924	173.44606	0.9548496	0.38264462	1.6896912	1.2970744	1.0452138	148.92188
0	O=C(OCC)c1[nH0]cc(OC)cc1	39	9	0.44444445	0.80000001	5	2.8413632	7.0577445	270	16	6	24	38.701141	1.6125475	11	6	0.25	6	24	1	6	0.25	17	0	7.6111159	5.9391575	3.947567	2.1564655	0	181.19099	13	0	9	0	0	0	1	3	0	0	13	9.681798	6.5604777	6.2743869	2.7651849	0	0.6193822	4.7004399	58	2.2573307	1.2584426	-1.2584426	0.24811198	0.27526319	37.793816	74.278816	6.6995511	0	0	0	14.708499	43.257484	0	0	0	5.6825762	13.566921	5.0075121	0.80613708	0.33590108	0.12068453	0.1938629	0.66409892	0.073178366	162.02966	67.514496	24.25701	38.965508	133.48068	14.708499	1.257	-1.2589999	1.257	-1.2589999	0.24821003	0.27482128	0.80613708	0.33590108	0.12068453	0.1938629	0.66409892	0.073178366	162.02966	67.514496	24.25701	38.965508	133.48068	14.708499	0.24821003	0.27482128	11.076923	5.671875	3.3240998	8.3212299	4.148612	2.3765538	2.6555042	26.680723	18.135277	4.9196095	2	0	0	0	6	19.249496	0	0	0	139.04185	34.874081	0	1.2668999	10.999887	24.530994	10.999887	20.926258	26.618963	35.383869	0	52.500725	0	38.569443	4.6745501	34.862103	27.785418	0	8.0001755	0	52.500725	28.671722	68.709885	48.419998	0.75492257	200.99518	240.0127	0.87199998	5.1490016	-107.17449	-534.04034	-90.058647	-9.6118698	9.6118698	-0.56645	38.647659	10.62569	2.8888743	28.086458	0.000115741	-1.6215327	1.1833175	1.5415717	0.31025338	-2.7894945	25.197584	5.0222321	-107.53823	-530.67413	-93.543022	-9.4835396	9.4835396	-0.68603998	0.72773808	1637.8044	3.0065105	4.8365793	-98.8125	-521.97717	-91.45443	-9.7263203	9.7263203	-0.63572001	397.80066	294.03098	103.76967	336.02969	61.770947	369.59692	130.64601	190.26131	238.95093	0.73914152	0.26085848	0.84471881	0.15528117	0.92910087	0.32842082	209.9157	1.0058309	0.036819827	3.3738656	1.1613165	0.647394	180.14062
0	N#CC1=Cc2ccccc2C1	39.799999	6	0.33333334	0.5	4	2.3427186	6.599185	147	13	6	18	22.187885	1.2326603	7	1	0.052631579	6	19	1	1	0.052631579	11	1	6.0410719	5.5938582	3.5854142	3.3618073	0	141.173	11	0	10	0	0	0	1	0	0	0	12	7.6817985	6.6817985	5.3981781	4.6910715	0	0.71860999	4.5849624	56	1.9620881	0.52228391	-0.52228391	0.18218818	0.36606175	19.440624	41.626434	0	0	0	0	0	16.671984	49.019615	0	17.742489	0	0	0	1	0.57739395	0	0	0.42260605	0	144.50114	83.43409	0	0	61.067062	0	0.52200001	-0.52200001	0.52200001	-0.52200001	0.18199234	0.3659004	1	0.57739395	0	0	0.42260605	0	144.50114	83.43409	0	0	61.067062	0	0.18199234	0.3659004	7.6388888	3.1640625	1.4512472	4.7341013	1.853357	0.80743444	0.79763454	23.367552	8.3124495	4.4763436	1	0	0	0	10	17.742489	0	0	0	121.77609	0	0	2.1496539	0	0	0	47.661102	6.37115	22.05398	0	70.572739	17.643185	0	4.3736	0	31.059357	0	26.158472	0	89.441139	17.643185	0	23.790001	0.67940295	144.50114	207.78979	2.0339999	3.364701	-68.596123	-328.65421	75.908249	-9.2257099	9.2257099	-0.72688001	25.833656	13.742536	0.010366698	13.85326	0.0000272	-2.1027572	-0.89696336	1.6684364	0.0165873	-2.5336401	13.842894	3.557827	-68.638275	-327.83685	66.764023	-9.1693201	9.1693201	-0.81317002	0.45272473	869.98328	2.482445	3.5912004	-63.00737	-319.6246	75.112228	-9.3440704	9.3440704	-0.87576002	339.39334	186.05049	153.34285	339.39334	0	97.118362	80.044968	32.707642	17.073389	0.54818547	0.45181456	1	0	0.28615281	0.23584719	168.94328	0.91931945	0.017800566	2.2498426	1.4106801	0.3001712	153.5625
0	O=C(OC)c1ccc(N2N=N2)cc1	40	8	0.5	1	4	2.7638619	7.0589142	261	17	6	20	36.032188	1.8016095	7	4	0.19047619	6	21	2	4	0.19047619	13	0	6.9675384	4.809401	3.7114706	2.0713673	0	177.16299	13	0	8	0	0	0	3	2	0	0	14	9.2591486	5.5604777	6.3088617	2.9663265	0	0.64772749	4.8073549	66	1.765523	0.88789958	-0.88789958	0.33061922	0.35449705	27.206198	36.557255	0	0	0	14.708499	0	75.338623	0	1.0995896	0	0	13.566921	2.503756	0.81998467	0.54104829	0.093991101	0.18001536	0.45895171	0.086024255	140.20166	92.508888	16.070677	30.779177	78.471947	14.708499	0.88999999	-0.88800001	0.88999999	-0.88800001	0.33033708	0.35472974	0.81998467	0.54104829	0.093991101	0.18001536	0.45895171	0.086024255	140.20166	92.508888	16.070677	30.779177	78.471947	14.708499	0.33033708	0.35472974	9.5510206	4.0221605	1.92	6.6133852	2.6897349	1.2461784	1.3683271	23.65155	11.186449	4.5913391	3	0	0	0	6	39.885925	0	0	0	101.10094	25.011396	0	1.5754	2.8792696	7.7454643	10.999887	0	27.047791	68.464836	0	70.572739	0	2.7567475	4.5116501	34.862103	33.080971	2.8792696	3.185575	2.7567475	70.572739	7.7454643	35.383869	54.029999	0.82040912	170.98083	215.94469	-1.6849999	5.584765	-102.99763	-488.24176	126.83315	-8.7026196	8.7026196	-1.88753	78.449577	55.06065	-0.24333879	22.973457	0.0000247	-1.6946659	-9.4222193	10.155046	0.56909788	-0.31738111	23.216797	2.3906553	-103.33971	-487.1684	61.623779	-9.5743504	9.5743504	-0.95918	0.34016478	1570.8297	2.9776802	6.7448721	-92.063301	-471.83844	110.84802	-9.8481903	9.8481903	-2.08042	372.20221	190.13281	182.06938	329.67596	42.526218	169.2182	161.67761	8.0634365	7.5405974	0.51083207	0.48916793	0.88574433	0.11425569	0.45464054	0.43438113	192.14456	1.1168668	0.009320415	2.9075513	1.2583431	0.28070167	158.625
0	Fc1cccc2CC(=O)c21	40.5	5	0.40000001	0.66666669	3	2.0690141	6.3412924	108	12	6	15	22.993719	1.5329145	5	0	0	6	16	1	0	0	9	0	5.2253704	4.4391575	3.0942302	2.7011237	0	136.125	10	0	8	0	1	0	0	1	0	0	11	7.1378284	5.1378284	4.7876935	3.6329932	0	0.76016748	4.4594316	54	2.0546129	0.6648317	-0.6648317	0.25640976	0.4386161	17.232086	15.004698	9.0208454	8.458519	0	0	0	14.463444	24.509808	0	0	11.908636	13.566921	0	0.77685308	0.56452358	0.2231469	0.2231469	0.43547642	0	88.6894	64.448807	25.475557	25.475557	49.716148	0	0.66299999	-0.66600001	0.66299999	-0.66600001	0.25641027	0.43843845	0.77685308	0.56452358	0.2231469	0.2231469	0.43547642	0	88.6894	64.448807	25.475557	25.475557	49.716148	0	0.25641027	0.43843845	6.6942148	2.25	0.92561984	4.5256515	1.4455887	0.57008106	0.65422308	18.772964	7.6270351	3.605546	1	0	0	0	8	13.566921	0	0	0	88.580536	8.458519	0	1.83577	0	5.6876111	0	0	30.233366	18.868406	0	62.050571	0	14.960114	3.5081501	23.862217	14.960114	0	6.37115	9.1210184	71.797958	5.6876111	0	17.07	0.80952919	114.16496	168.15329	1.6900001	4.0645003	-82.231209	-331.39099	-9.71735	-9.9507999	9.9507999	-0.64772999	32.371529	19.437939	-0.039887086	13.927481	0.00000545	-3.8208802	-3.4481564	2.7560937	0.007613356	-0.30183405	13.967368	4.2485399	-82.109238	-331.21753	-32.714211	-9.8653898	9.8653898	-0.78127998	0.91813415	581.24536	2.0663829	3.8560805	-76.188515	-320.47861	-20.9034	-10.09209	10.09209	-0.71122998	294.13632	159.24854	134.88777	222.78134	71.354965	105.58178	89.835258	24.36076	15.74652	0.54141068	0.45858935	0.7574085	0.24259149	0.35895526	0.30542049	143.44342	1.0719823	0.030908721	1.8557675	1.4104296	0.32626018	126.98438
0	ClC1Cc2cc(OC)c(C)cc21	41	7	0.42857143	0.75	4	2.4511197	6.8609343	188	16	6	23	32.768898	1.4247346	11	3	0.125	6	24	0	3	0.125	18	0	7.9812994	6.4391575	4.4722033	3.2051773	1	182.64999	12	0	10	1	0	0	0	1	0	0	13	8.7151785	7.0080719	5.7195454	4.0268402	0	0.68129086	4.7004399	64	1.9788445	0.67217565	-0.67217565	0.11750187	0.51718897	46.324589	35.016991	0	0	0	0	0	46.329514	12.254904	29.581947	0	0	0	2.503756	0.98544425	0.527116	0.014555732	0.014555732	0.472884	0	169.50795	90.67012	2.503756	2.503756	81.341576	0	0.67299998	-0.67299998	0.67299998	-0.67299998	0.11738484	0.51708764	0.98544425	0.527116	0.014555732	0.014555732	0.472884	0	169.50795	90.67012	2.503756	2.503756	81.341576	0	0.11738484	0.51708764	8.5917158	3.0470915	1.3313609	7.8742747	2.7687118	1.2015673	1.8167998	27.916723	14.361277	5.0420504	0	0	0	0	10	0	0	0	0	153.21968	10.962276	0	2.9350901	10.999887	0	0	0	9.5567245	54.252274	0	35.286369	4.7258277	77.718086	5.0139999	0	10.999887	0	19.52598	0	54.154774	0	107.85853	9.2299995	0.7632426	172.0117	239.30791	2.9849999	2.3017247	-92.12188	-463.25565	7.5159798	-8.78265	8.78265	0.21111	39.568363	12.645378	-0.19864765	22.23023	0.002701968	-1.8835608	-0.21030645	2.7715733	0.019894291	2.1287851	22.428879	2.8581104	-91.514458	-459.35397	-14.33062	-8.9588499	8.9588499	-0.20652001	0.42640918	1377.7125	2.7464359	2.0263984	-85.145592	-453.18753	-1.61158	-8.9164495	8.9164495	0.12876	383.18729	236.87665	146.31064	380.32721	2.8600833	159.41798	98.467056	90.566002	60.95092	0.61817461	0.38182542	0.99253607	0.007463931	0.41603151	0.2569685	206.14227	1.0021948	0.058401044	2.3598993	1.7456276	0.57030052	182.25
0	O=C(Oc1ccccc1)C1CC2(C)CCC1C2(C)C	41	9	0.44444445	0.80000001	5	3.0114975	8.1903753	688	31	6	41	50.065269	1.2211041	22	6	0.13953489	6	43	1	6	0.13953489	36	0	11.979269	11.162772	7.2073431	6.5949707	1	258.36099	19	0	17	0	0	0	0	2	0	0	21	13.673362	11.966255	8.9392881	7.5454416	0	0.51875818	5.3923173	108	1.6420634	1.1668425	-1.1668425	0.23184626	0.2378267	72.511559	29.78545	0	0	0	14.708499	0	50.613747	93.007744	0	0	0	16.070677	0	0.88876241	0.57713592	0.058080275	0.11123756	0.42286408	0.053157292	245.9185	159.69217	16.070677	30.779177	117.00551	14.708499	1.1720001	-1.1670001	1.1720001	-1.1670001	0.23122866	0.23821765	0.88876241	0.57713592	0.058080275	0.11123756	0.42286408	0.053157292	245.9185	159.69217	16.070677	30.779177	117.00551	14.708499	0.23122866	0.23821765	13.959184	4.7768593	2.1776938	11.633225	3.937845	1.7800096	2.4110441	46.193447	26.924555	7.5997186	1	0	0	0	15	13.566921	0	0	0	219.11038	25.670774	0	4.0544	10.999887	7.7454643	23.862217	0	8.8215923	0	0	88.215919	56.605217	105.22147	7.4796	23.862217	10.999887	8.8215923	5.2434282	0	144.82114	7.7454643	99.978043	26.299999	0.67697752	276.69769	381.63895	4.4520001	2.3059096	-135.30296	-947.95459	-58.402641	-9.3525295	9.3525295	0.31268001	286.2254	186.46979	-1.837152	58.757668	0.30217904	-1.5306071	1.356052	30.59902	0.029069232	9.5759926	60.427761	1.6866001	-135.29756	-949.60095	161.1599	-7.7060299	7.7060299	-0.32931	0.20387717	3169.9153	3.5027597	2.3253131	-127.51878	-934.18457	-60.130348	-9.53263	9.53263	0.17669	498.69574	320.60107	178.0947	465.20953	33.48621	375.74445	207.8365	142.50636	167.90793	0.64287907	0.35712093	0.93285245	0.067147568	0.75345427	0.41676012	296.70996	0.95839006	0.12084598	3.4553754	1.354939	1.201189	269.57812
0	[Si](OC(=C)c1c(C)c(C)c(C)c(C)c1C)(C)(C)C	41	8	0.5	1	4	2.8152382	8.0741701	567	30	6	44	54.003559	1.2273536	26	11	0.25	6	44	1	12	0.27272728	37	0	14.115355	12.207107	9.9200497	4.6035533	0	262.46799	18	0	16	0	0	0	0	1	0	0	18	14.248559	13.041451	8.0592365	5.7974348	0	0.50325835	5.1699252	92	2.8718498	0.93128026	-0.93128026	0.11434133	0.34499839	104.5778	16.989292	9.5922184	0	0	0	0	164.7348	22.301268	0	0	0	0	4.748003	0.98529774	0.59386283	0.014702276	0.014702276	0.40613717	0	318.19537	191.78407	4.748003	4.748003	131.15932	0	0.93000001	-0.93000001	0.93000001	-0.93000001	0.1139785	0.34516129	0.98529774	0.59386283	0.014702276	0.014702276	0.40613717	0	318.19537	191.78407	4.748003	4.748003	131.15932	0	0.1139785	0.34516129	16.055555	5.5510206	3.5261707	15.302099	5.2748179	3.3433652	4.4842105	51.678619	44.819382	8.6182995	0	0	0	0	16	0	0	0	0	291.23019	13.206522	0	5.0509	0	18.842514	5.4142828	0	19.113449	0	0	5.2434282	0	284.39139	8.3591995	5.4142828	0	0	19.113449	5.2434282	0	0	303.23389	9.2299995	0.6307891	322.94339	416.0947	4.033	1.0742481	-121.96098	-894.75732	-79.369331	-8.6910696	8.6910696	0.45434999	57.968136	10.412653	-2.4035461	36.292053	0.038720142	-0.50229436	-6.6746392	10.284471	0.062230065	7.6148777	38.695599	0.75728065	-122.56979	-891.07953	-84.441849	-8.9904404	8.9904404	0.080219999	0.26653376	2975.6082	3.3670511	1.0041658	-115.59626	-877.54913	-101.77249	-8.7799597	8.7799597	0.41433999	532.91302	354.92133	177.99173	530.5484	2.3646729	330.07681	165.53232	176.92958	164.54451	0.66600227	0.3339977	0.99556273	0.004437259	0.61938214	0.31061786	342.15201	0.85459661	0.1264804	3.2752521	1.926175	1.1648134	307.125
0	O=C(O)C(C)c1ccc(C)cc1	41	7	0.42857143	0.75	4	2.5823689	6.8466625	202	15	6	24	31.800268	1.3250113	12	5	0.20833333	6	24	1	5	0.20833333	17	0	7.2422132	6.3867512	3.9037986	3.4760678	0	164.20399	12	0	10	0	0	0	0	2	0	0	12	9.1378279	7.1378284	5.6090608	4.4543605	0	0.65002245	4.5849624	56	2.366498	1.0020629	-1.0020629	0.26624617	0.33013821	29.857702	17.061544	0	0	10.324173	14.708499	0	39.703896	51.228157	0	0	0	13.566921	7.7675405	0.74830353	0.60942066	0.11581068	0.2516965	0.39057937	0.13588582	137.8513	112.26651	21.334461	46.367134	71.95192	25.032671	1.003	-1.0039999	1.003	-1.0039999	0.26620141	0.32968128	0.74830353	0.60942066	0.11581068	0.2516965	0.39057937	0.13588582	137.8513	112.26651	21.334461	46.367134	71.95192	25.032671	0.26620141	0.32968128	10.083333	4.296875	2.7777777	7.4624853	3.0831981	1.9449564	1.9173599	27.205517	14.076484	4.816957	2	0	0	2	9	0	0	0	0	128.6765	14.708499	27.133842	2.18312	0	7.7454643	23.862217	25.385227	6.37115	0	4.4107962	70.572739	0	66.652031	4.72298	23.862217	0	25.385227	10.781946	0	70.572739	7.7454643	66.652031	37.299999	0.69493246	184.21843	236.2877	2.339	4.8389535	-90.501198	-464.98209	-81.112846	-9.6705198	9.6705198	-0.10824	24.478237	1.7833056	-0.84566987	21.575741	0.058395166	-2.6179221	0.28591165	2.5026102	0.44588774	-1.7277262	22.42141	4.5120611	-90.773392	-461.77805	-75.870758	-9.6816397	9.6816397	-0.37786001	0.67931205	1136.572	2.6309137	4.6933737	-84.902184	-456.20578	-84.202522	-9.7783604	9.7783604	-0.22209001	368.69211	216.83768	151.85443	282.83182	85.860291	217.48819	152.46185	64.983246	65.026337	0.58812672	0.41187328	0.76712197	0.23287803	0.58989108	0.41352078	202.72173	0.95632505	0.16762458	2.5349371	1.1434216	1.0378535	171.70312
0	OCc1[nH0][nH0](C)c(C)c1	41	5	0.40000001	0.66666669	3	2.1121972	6.0075059	86	9	5	19	29.981567	1.5779772	10	4	0.21052632	5	19	0	4	0.21052632	14	0	5.6260977	4.2844572	2.8415587	1.4309037	0	126.159	9	0	6	0	0	0	2	1	0	0	9	6.8533711	4.5689139	4.236382	1.8020952	0	0.7642045	4.1699252	42	2.392966	0.8725149	-0.8725149	0.24058264	0.44565472	55.530556	34.447002	0	0	10.324173	0	0	31.002581	0	0	9.4210396	0	0	7.7675405	0.87816447	0.32453513	0.05230917	0.12183554	0.67546487	0.069526374	130.40118	48.191162	7.7675405	18.091713	100.30173	10.324173	0.87	-0.87300003	0.87	-0.87300003	0.24137931	0.44558993	0.87816447	0.32453513	0.05230917	0.12183554	0.67546487	0.069526374	130.40118	48.191162	7.7675405	18.091713	100.30173	10.324173	0.24137931	0.44558993	7.1111112	2.7222223	1.4693878	5.3962159	1.9847554	1.0301479	1.1900188	20.229931	12.91207	3.5526929	2	0	0	1	4	9.4210396	0	0	0	101.17488	13.399102	13.566921	0.84641999	25.385227	18.439579	0	0	5.513495	0	0	17.643185	0	87.14946	3.43538	0	43.824806	0	5.513495	0	38.569443	0	66.223206	38.049999	0.71787983	148.49289	175.73833	-0.382	4.1843457	-71.061981	-320.854	11.24401	-9.4388599	9.4388599	0.72527999	8.4454584	1.7491094	0.39391649	5.801321	0.000482361	-2.5762327	0.21055914	0.33713233	1.0336931	0.34685448	5.4074044	3.7980092	-71.350243	-320.5209	-20.158001	-9.64398	9.64398	0.46764001	0.58805937	610.95569	2.2006235	4.2109313	-64.289803	-310.55902	-10.16893	-9.5345402	9.5345402	0.33565	318.96533	242.94498	76.02034	269.07062	49.894707	211.36214	66.365753	166.92464	144.99637	0.76166582	0.23833419	0.84357327	0.15642674	0.66264927	0.20806575	162.03949	0.95236802	0.089619987	2.1799343	1.3706027	0.6525982	132.46875
0	O=C(O)CCC(C)c1ccc(C)cc1	41.5	9	0.44444445	0.80000001	5	2.9448397	7.2743459	339	16	6	30	38.187168	1.2729056	16	7	0.23333333	6	30	1	7	0.23333333	23	0	8.6564264	7.8009648	4.8769255	4.4491944	0	192.258	14	0	12	0	0	0	0	2	0	0	14	10.552042	8.552042	6.5922241	5.4375238	0	0.59167278	4.8073549	64	2.2150505	1.0784371	-1.0784371	0.24072462	0.30717346	55.62056	17.061544	0	0	10.324173	14.708499	0	29.65753	69.97583	0	0	0	13.566921	7.7675405	0.78797066	0.55316621	0.097559027	0.21202937	0.44683379	0.11447034	172.31546	120.96783	21.334461	46.367134	97.714775	25.032671	1.0829999	-1.0779999	1.0829999	-1.0779999	0.24007387	0.30705008	0.78797066	0.55316621	0.097559027	0.21202937	0.44683379	0.11447034	172.31546	120.96783	21.334461	46.367134	97.714775	25.032671	0.24007387	0.30705008	12.071428	5.7777777	4.3878117	9.3661032	4.3870897	3.2767985	2.9349954	33.392689	18.449312	5.7465672	2	0	0	2	11	0	0	0	0	160.29349	14.708499	27.133842	2.96332	0	7.7454643	23.862217	25.385227	6.37115	0	4.4107962	70.572739	37.736813	66.652031	5.6463799	23.862217	0	25.385227	10.781946	0	108.30955	7.7454643	66.652031	37.299999	0.67424393	218.6826	285.14606	2.869	4.589211	-104.01505	-605.35297	-94.08017	-9.4787903	9.4787903	0.11095	23.673162	3.2675514	-2.107136	21.881115	0.01591268	-2.1550343	0.17558268	2.855618	0.43379858	-4.5226169	23.988251	4.2368183	-104.33646	-599.37384	-82.519943	-9.5163603	9.5163603	-0.19837999	0.66597158	1540.2809	2.8304648	4.4757857	-97.870422	-595.29895	-94.449242	-9.6227198	9.6227198	-0.032590002	409.9523	263.68341	146.26888	330.12885	79.823433	285.56915	157.67784	117.41455	127.8913	0.64320517	0.35679486	0.80528605	0.19471395	0.69659114	0.38462487	238.42363	0.92815202	0.20299052	2.5152934	1.4638803	1.133252	207.14062
0	O(CCCCC)c1ccc(N=Nc2ccc(cc2)CCCC)cc1	41.799999	19	0.47368422	0.89999998	10	3.9170706	8.798213	1812	29	12	52	67.578262	1.299582	28	12	0.2264151	12	53	1	13	0.24528302	40	0	14.871225	13.568549	9.0505142	7.9105015	0	324.46799	24	0	21	0	0	0	2	1	0	0	25	17.037323	14.916003	11.813193	9.5884485	0	0.42571631	5.643856	110	1.4941456	1.3947759	-1.3947759	0.061891705	0.24713035	76.776947	79.462776	0	0	0	0	0	101.8419	88.1091	18.842079	0	0	0	2.503756	0.99318773	0.57490021	0.006812264	0.006812264	0.42509982	0	365.03281	211.29684	2.503756	2.503756	156.23972	0	1.392	-1.395	1.392	-1.395	0.061781608	0.24731183	0.99318773	0.57490021	0.006812264	0.006812264	0.42509982	0	365.03281	211.29684	2.503756	2.503756	156.23972	0	0.061781608	0.24731183	20.313601	12.368889	8.297143	15.742625	9.4717903	6.2992578	6.2129517	58.632202	33.845795	10.188725	2	0	0	0	18	18.842079	0	0	0	304.40283	24.361378	0	7.0135698	10.999887	0	0	20.926258	3.185575	52.19442	0	141.14548	94.342026	77.408951	10.0692	0	44.325901	0	8.4290028	5.513495	254.35591	20.926258	66.652031	33.950001	0.65106982	367.53656	498.36127	7.3639998	1.1198201	-165.12267	-1156.5558	13.37159	-8.7081604	8.7081604	0.080059998	48.368816	9.0489597	-1.653918	42.548603	0.027180946	1.6169294	0.25006151	4.2697935	1.3712765	-7.7757831	44.202522	1.0733886	-165.5601	-1147.6426	5.4135799	-8.7663498	8.7663498	-0.10041	0.3356795	11983.866	6.0773263	1.009696	-153.38864	-1137.0325	11.01874	-8.8199501	8.8199501	-0.01445	709.0282	482.40356	226.62462	703.52167	5.5064964	671.50574	316.14136	255.77895	355.36441	0.68037289	0.31962711	0.99223375	0.007766259	0.94707906	0.44587979	411.07907	0.89744377	0.008327732	6.9391298	1.2231348	0.63324004	361.54688
0	O=C(OC1Cc2ccccc21)Cc1ccccc1	42	11	0.45454547	0.83333331	6	3.2282119	8.0040331	680	22	12	32	40.697033	1.2717823	14	4	0.11764706	12	34	1	4	0.11764706	21	0	10.004212	9.1877165	6.1395679	5.4956174	1	238.286	18	0	16	0	0	0	0	2	0	0	20	12.372033	10.664926	8.8264999	7.432653	0	0.53921634	5.321928	94	1.400157	1.2004194	-1.2004194	0.22249267	0.25538325	25.762857	56.260101	0	0	0	14.708499	0	6.6256189	110.29414	0	0	0	13.566921	2.503756	0.86601549	0.57891929	0.0699571	0.13398452	0.42108071	0.064027414	198.94272	132.99043	16.070677	30.779177	96.731461	14.708499	1.2	-1.2	1.2	-1.2	0.2225	0.25583333	0.86601549	0.57891929	0.0699571	0.13398452	0.42108071	0.064027414	198.94272	132.99043	16.070677	30.779177	96.731461	14.708499	0.2225	0.25583333	13.005	5.9698215	3.1346939	9.249011	4.1523809	2.1446583	2.1336341	39.099102	18.178898	7.1529312	1	0	0	0	15	13.566921	0	0	0	188.97758	17.212255	0	3.1651399	0	7.7454643	34.862103	0	9.5567245	37.736813	0	158.78867	6.4686494	0	6.9236002	34.862103	0	0	16.025373	0	196.52547	7.7454643	0	26.299999	0.70186371	229.72189	339.50467	3.75	4.1954918	-124.87604	-757.42645	10.41936	-9.5607204	9.5607204	0.1619	50.289074	11.851989	0.73452985	34.527069	0.006455298	-3.417712	-0.065437093	3.5271993	0.089832276	0.44179887	33.792538	3.9597719	-125.14944	-751.38489	-5.1940398	-9.43929	9.43929	-0.0074	0.79654527	3411.3801	3.7836921	3.9493952	-116.9444	-744.35913	-1.31789	-9.6261997	9.6261997	0.045109998	489.69989	275.44171	214.25818	438.06165	51.638248	330.53006	257.1098	61.183533	73.420235	0.56247044	0.43752956	0.89455122	0.10544877	0.67496455	0.5250355	272.89349	0.99616587	0.03109158	3.8819635	1.2879386	0.68449903	239.20312
0	O=C(OC1CC(C)CCC1C(C)C)C(Cc1ccccc1)Cc1ccccc1	42.5	11	0.45454547	0.83333331	6	3.3804581	9.3596163	2077	40	12	62	71.974998	1.1608871	34	11	0.171875	12	64	1	11	0.171875	51	0	17.512285	16.695787	10.809307	10.165357	1	378.556	28	0	26	0	0	0	0	2	0	0	30	19.93251	18.225405	13.524878	12.13103	0	0.38983503	5.9068904	140	1.6212473	1.7062951	-1.7062951	0.15598972	0.18247713	98.103882	51.824173	0	0	0	14.708499	0	39.222332	187.49338	0	0	0	13.566921	2.503756	0.92445397	0.59590751	0.039444704	0.075546004	0.40409249	0.036101304	376.64377	242.78639	16.070677	30.779177	164.63655	14.708499	1.705	-1.712	1.705	-1.712	0.15601173	0.18165888	0.92445397	0.59590751	0.039444704	0.075546004	0.40409249	0.036101304	376.64377	242.78639	16.070677	30.779177	164.63655	14.708499	0.15601173	0.18165888	22.68	11.4075	7.038734	18.356659	9.1562958	5.616241	6.0028214	70.034966	40.043037	11.723754	1	0	0	0	25	13.566921	0	0	0	347.06253	17.212255	0	6.0919399	0	7.7454643	41.330753	0	24.014334	37.736813	0	176.43184	56.605217	99.978043	11.5005	34.862103	0	17.643185	12.839799	0	270.77386	7.7454643	99.978043	26.299999	0.64843833	407.42294	583.79645	7.2509999	1.7627419	-192.50945	-1729.9536	-88.652962	-9.4022703	9.4022703	0.29091999	71.321007	9.0557594	-1.305112	52.442089	0.001643953	0.24833716	0.32361895	7.0774612	1.6552333	2.4204326	53.7472	1.7024338	-192.98279	-1702.8241	-48.00753	-9.3449097	9.3449097	0.090369999	0.2182364	6362.6602	4.099721	1.707382	-181.82889	-1707.2361	-75.572342	-9.5575199	9.5575199	0.14399999	675.27002	437.93777	237.33224	650.6969	24.573097	746.6839	406.31281	200.60553	340.37109	0.64853728	0.35146272	0.96360999	0.036390033	1.105756	0.60170418	462.06027	0.90092158	0.12969851	3.3954537	2.6101179	1.2228279	420.1875
0	N1=NC(C)=C(CC)C1C	42.5	4	0.5	1	2	1.9372084	6.0310769	83	10	0	20	26.73333	1.3366665	11	4	0.2	0	20	2	4	0.2	18	0	6.1015339	5.2071066	3.2078738	2.5606601	1	123.179	9	0	7	0	0	0	2	0	0	0	9	6.8533711	5.4391575	4.2532187	2.9367223	0	0.7642045	4.1699252	42	2.4878621	0.46571559	-0.46571559	0.14096124	0.33917379	46.919247	15.607642	0	0	0	0	0	46.196667	18.747677	0	18.842079	0	0	0	1	0.57265073	0	0	0.42734927	0	146.31331	83.786423	0	0	62.52689	0	0.491	-0.491	0.491	-0.491	0.27087575	0.35437882	1	0.58774531	0	0	0.41225469	0	146.31331	85.994965	0	0	60.318348	0	0.27087575	0.35437882	7.1111112	2.7222223	1.28	5.3962159	1.9847554	0.89737326	1.1900188	21.854723	13.345277	3.719048	2	0	0	0	5	18.842079	0	0	0	106.24239	13.399102	0	1.82129	0	5.513495	0	4.4107962	0	33.326015	0	0	18.868406	99.978043	3.9751999	0	33.326015	4.4107962	0	0	18.868406	5.513495	99.978043	24.719999	0.66173625	146.31331	186.14516	1.569	3.5680127	-63.284462	-305.32617	69.96888	-9.8797798	9.2221603	-5.6202502	53.391079	30.120981	-0.3282409	3.2093232	0.012026245	-0.060021579	-8.4155827	30.081161	38.936386	-1.6168293	3.537564	3.0902889	-63.507324	-303.83557	37.21207	-10.16617	9.66782	-5.9692302	0.6158607	532.85706	2.079874	3.656842	-57.324009	-296.35004	51.712261	-10.1119	9.2950802	-5.7569399	318.55499	199.46242	119.09258	318.55499	0	93.148949	55.61623	80.36985	37.532719	0.62614751	0.37385246	1	0	0.29241091	0.1745891	168.11327	0.89564371	0.14578243	1.869831	1.553964	0.71392882	137.53125
0	O=C1Cc2cc(OC)c(cc21)C(C)C	43	7	0.42857143	0.75	4	2.5572817	7.3307681	286	20	6	28	36.283421	1.2958364	14	5	0.1724138	6	29	1	5	0.1724138	22	0	8.7556543	7.9391575	4.8716798	4.0551829	0	190.24199	14	0	12	0	0	0	0	2	0	0	15	10.292529	8.5854216	6.630229	4.9375238	0	0.61744827	4.9068904	74	2.0307994	0.88894594	-0.88894594	0.18868747	0.39105105	74.295982	29.78545	0	8.458519	0	0	0	28.926888	37.495354	0	0	0	13.566921	2.503756	0.91760015	0.42296931	0.082399838	0.082399838	0.57703072	0	178.96219	82.49292	16.070677	16.070677	112.53996	0	0.89200002	-0.88999999	0.89200002	-0.88999999	0.18834081	0.39101124	0.91760015	0.42296931	0.082399838	0.082399838	0.57703072	0	178.96219	82.49292	16.070677	16.070677	112.53996	0	0.18834081	0.39101124	10.515555	3.8677685	1.76	8.1589165	2.9368122	1.3143603	1.7115147	32.059101	18.178898	5.5546579	1	0	0	0	10	13.566921	0	0	0	150.73497	19.420795	0	2.5573699	10.999887	5.6876111	0	0	33.418941	54.252274	4.4107962	35.286369	0	71.895454	5.5117502	23.862217	10.999887	0	19.210949	0	54.154774	5.6876111	102.0359	26.299999	0.69586521	195.03287	273.38916	2.71	3.7799373	-102.68884	-582.23798	-18.62752	-9.0936203	9.0936203	-0.29328999	52.342327	25.148649	-0.30575839	26.372324	0.000437839	-1.4045281	-2.4353819	4.9455485	0.019668916	-1.6892508	26.678083	3.602829	-103.01743	-578.24036	-34.40004	-9.0666599	9.0666599	-0.43065	0.63247973	1441.951	2.7531004	3.4458029	-96.422897	-571.48102	-31.82781	-9.1989803	9.1989803	-0.35163	414.82651	306.41385	108.41265	373.51511	41.311394	273.32114	96.487259	198.00119	176.83388	0.73865545	0.26134458	0.90041286	0.099587165	0.65888065	0.23259667	226.78214	0.94142795	0.14754549	2.3357084	1.9328703	0.89718419	202.07812
0	C1=CC2c3ccccc3C1C12CC1	43	5	0.40000001	0.66666669	3	2.1980956	7.1308017	203	21	6	25	24.971138	0.99884552	12	0	0	6	28	1	0	0	21	0	7.5330157	7.5330157	5.1891575	5.1891575	0	168.239	13	0	13	0	0	0	0	0	0	0	16	8.4662552	8.4662552	6.4174504	6.4174504	0	0.70010787	5	84	1.7585814	0.56856847	-0.56856847	0.10914427	0.1395887	25.592316	25.592316	0	0	0	0	0	21.819706	73.529427	0	0	0	0	0	1	0.65069735	0	0	0.34930265	0	146.53377	95.349129	0	0	51.184631	0	0.56999999	-0.56699997	0.56999999	-0.56699997	0.10877193	0.13932981	1	0.65069735	0	0	0.34930265	0	146.53377	95.349129	0	0	51.184631	0	0.10877193	0.13932981	7.3125	2.147929	0.64899945	5.6119308	1.6083573	0.47587147	0.69430691	30.881516	13.118484	5.2429304	0	0	0	0	13	0	0	0	0	135.30211	0	0	3.2174001	0	0	0	0	6.37115	0	8.8215923	105.85911	37.736813	0	5.2730999	0	0	0	15.192742	0	143.59592	0	0	0	0.66686285	146.53377	252.28426	3.9793	1.126633	-79.097084	-467.29218	156.40973	-6.86801	6.86801	-1.66737	436.57346	347.11316	-0.22602597	55.100952	0.9633407	-1.0684842	-13.116785	42.503052	0.12768443	6.9915595	54.730614	0.2592952	-79.293877	-468.06201	98.356461	-8.21453	8.21453	-0.42218	0.019727904	826.20886	2.2160604	0.215	-74.690132	-457.07535	90.301247	-8.8516998	8.8516998	-0.13600001	358.51218	245.02252	113.48965	358.51218	0	139.66284	64.348633	131.53287	75.314201	0.68344265	0.31655732	1	0	0.38956231	0.179488	193.00163	0.92957747	0.30933896	2.0656223	1.2546732	1.148863	180.98438
0	SCC(O)C(O)CS	43	5	0.40000001	0.66666669	3	2.1055162	5.6514521	68	8	0	18	29.839369	1.6577427	10	7	0.41176471	0	17	0	7	0.41176471	17	0	6.1466227	2.5689142	3.5635943	1.1498299	1	154.254	8	0	4	0	0	0	0	2	0	2	7	6.5689139	2.5689142	3.718744	1.1498299	0	0.75787848	3.8073549	30	3.2924781	1.1280578	-1.1280578	0.18609218	0.34431458	38.416294	18.34063	15.562195	0	20.648346	0	0	0	0	0	52.725979	0	0	15.535081	0.77557677	0.42338079	0.096354418	0.22442323	0.57661921	0.1280688	125.0451	68.261055	15.535081	36.183426	92.967461	20.648346	1.128	-1.128	1.128	-1.128	0.18617021	0.34397164	0.77557677	0.42338079	0.096354418	0.22442323	0.57661921	0.1280688	125.0451	68.261055	15.535081	36.183426	92.967461	20.648346	0.18617021	0.34397164	8	3.9375	2.8125	11.755101	6.125	4.59375	8.999999	21.111931	15.49207	3.802494	2	0	0	2	6	0	0	0	0	115.25517	0	27.133842	-0.88819999	50.770454	0	12.937299	34.467129	0	92.214218	0	0	0	0	3.9721601	0	50.770454	0	12.937299	0	0	34.467129	92.214218	118.06	0.9004932	161.22852	171.29945	0.046	1.8241069	-72.874779	-318.60977	-103.47021	-9.0687304	9.0687304	0.52472001	17.057394	2.8902369	1.0371737	9.6114502	0	-2.5930424	0.21573102	1.4363106	0.48288676	2.9036658	8.5742769	1.5428143	-76.14711	-319.21536	-92.532501	-9.8113804	9.8113804	1.62633	0.28990233	815.05597	2.2986641	2.0010185	-68.869957	-308.72253	-87.154121	-9.4091301	9.4091301	0.05525	312.96323	175.93657	137.02667	249.19376	63.769493	198.45645	154.56609	38.909908	43.890373	0.56216371	0.43783629	0.79623967	0.20376033	0.63412064	0.49387935	167.53784	1.1681761	0.25684285	1.7113446	1.2232813	0.86730379	132.04688
0	O=C1CCC2(C)C=3CCC4(C)CCCC4C=3CCC2C1	43.799999	9	0.44444445	0.80000001	5	2.871006	8.3704844	699	40	0	48	52.761639	1.0992008	28	2	0.039215688	0	51	2	2	0.039215688	49	0	13.134017	12.725768	8.7697678	8.5656443	0	272.43201	20	0	19	0	0	0	0	1	0	0	23	13.957819	12.957819	9.5284405	8.9510899	0	0.51481563	5.523562	120	1.6248987	0.94563454	-0.94563454	0.14137371	0.31449816	136.83344	0	8.458519	0	0	0	0	60.909191	50.613747	0	0	0	13.566921	0	0.94982308	0.46264154	0.0501769	0.0501769	0.53735846	0	256.81488	125.08986	13.566921	13.566921	145.29196	0	0.94599998	-0.94400001	0.94599998	-0.94400001	0.14164905	0.31461865	0.94982308	0.46264154	0.0501769	0.0501769	0.53735846	0	256.81488	125.08986	13.566921	13.566921	145.29196	0	0.14164905	0.31461865	13.648394	4.4967132	1.8888888	12.495752	4.0968533	1.7147754	2.5596633	52.912205	31.567797	8.1582804	1	0	0	0	18	13.566921	0	0	0	225.73601	8.458519	0	5.0524998	0	5.6876111	23.862217	0	8.8215923	6.37115	0	0	188.68405	66.652031	8.1396999	23.862217	0	8.8215923	6.37115	0	188.68405	5.6876111	66.652031	17.07	0.65215176	270.38181	417.74326	3.27	3.1089435	-136.17863	-1111.6292	-69.681671	-9.08603	9.08603	0.93646997	60.258984	15.732968	-1.7216862	37.809994	0.16096006	-3.3059754	0.044621069	8.3872967	0.010753688	-1.8768547	39.531677	2.7412553	-136.5507	-1095.4067	-35.63728	-9.5789604	9.5789604	0.49952	0.54643381	2977.1387	3.3057537	2.9649289	-129.15402	-1097.9344	-68.393433	-9.2277603	9.2277603	0.87182999	485.73547	381.94409	103.79136	449.77972	35.955757	361.31912	97.97905	278.15274	263.34009	0.78632122	0.21367878	0.92597669	0.074023329	0.74385989	0.20171277	307.94467	0.9146809	0.14802013	2.9410715	1.6034296	1.1315298	297.84375
0	OC(C)CCc1ccc(cc1)CCC(O)C	44	11	0.45454547	0.83333331	6	3.2600389	7.6362495	536	17	6	38	46.01078	1.2108101	22	10	0.2631579	6	38	0	10	0.2631579	32	0	10.186956	9.2925291	6.0160689	5.499671	0	222.32799	16	0	14	0	0	0	0	2	0	0	16	11.966255	9.9662552	7.5753875	6.4206867	0	0.54356444	5	72	2.0962296	1.2867167	-1.2867167	0.16302301	0.3046886	59.715405	35.402172	0	0	20.648346	0	0	76.71769	49.019615	0	0	0	0	15.535081	0.85922945	0.5496161	0.060438775	0.14077055	0.45038393	0.08033178	220.85487	141.27238	15.535081	36.183426	115.76592	20.648346	1.2819999	-1.284	1.2819999	-1.284	0.16380656	0.30529594	0.85922945	0.5496161	0.060438775	0.14077055	0.45038393	0.08033178	220.85487	141.27238	15.535081	36.183426	115.76592	20.648346	0.16380656	0.30529594	14.0625	7.3499999	6.3699999	12.021921	6.2130165	5.3391747	4.6682749	40.913445	24.050554	6.7104325	2	0	0	2	14	0	0	0	0	206.61897	0	27.133842	2.3133399	50.770454	0	12.937299	0	6.37115	37.736813	0	70.572739	37.736813	66.652031	6.6445599	0	50.770454	0	19.308449	0	146.04636	0	66.652031	40.459999	0.65132391	257.0383	341.34781	2.846	1.2001121	-118.7318	-722.1582	-116.91475	-9.1386604	9.1386604	0.43573001	30.313284	4.0486298	-0.56556082	26.464369	0.009174311	-0.63387012	0.1495271	2.928611	1.4079653	-3.2870259	27.029928	1.5598811	-119.14299	-715.35321	-97.091103	-9.2048101	9.2048101	0.12620001	0.39915588	3859.1992	4.1663094	1.2494715	-112.16618	-710.88123	-103.49589	-9.2435398	9.2435398	0.32857001	505.07739	347.34671	157.73067	411.99887	93.078514	445.29849	202.52617	189.61606	242.77232	0.68770993	0.31229007	0.81571436	0.18428566	0.88164413	0.40098047	290.81848	0.89170843	0.044987198	4.2450137	1.1785783	0.90037525	249.32812
0	o1c(cc(c2ccccc2)c1C)c1ccccc1	44	10	0.5	1	5	3.0474527	8.0321035	614	25	17	32	37.210163	1.1628176	14	3	0.088235296	17	34	0	3	0.088235296	17	0	10.259101	9.850853	6.0569658	5.6487174	0	234.29799	18	0	17	0	0	0	0	1	0	0	20	12.372033	11.664926	8.8433371	8.0268402	0	0.53921634	5.321928	94	1.5776198	1.0655659	-1.0655659	0.12741481	0.43109429	17.213238	46.919247	16.917038	0	0	0	0	33.211121	122.54904	0	0	0	0	2.503756	0.98953778	0.6613248	0.010462246	0.010462246	0.33867517	0	236.80968	158.26392	2.503756	2.503756	81.049522	0	1.0650001	-1.066	1.0650001	-1.066	0.12769952	0.4305816	0.98953778	0.6613248	0.010462246	0.010462246	0.33867517	0	236.80968	158.26392	2.503756	2.503756	81.049522	0	0.12769952	0.4305816	13.005	5.9698215	2.9629629	8.5665236	3.8253386	1.8599899	1.8205473	40.057102	17.220898	7.4695268	0	0	0	0	15	0	0	0	0	209.92751	19.420795	0	4.92202	0	0	0	0	5.4488211	9.5073462	0	209.08057	0	33.326015	7.4317002	9.5073462	0	0	5.4488211	15.005546	194.07503	0	33.326015	13.14	0.66760767	239.31345	350.9516	4.7529998	0.18253219	-116.54571	-728.01288	48.265179	-8.3290195	8.3290195	-0.28549999	43.654182	3.6495819	-0.45088771	35.564938	0.000128352	-2.3802061	0.75093561	3.6787415	2.6015301	0.009856759	36.015827	0.1508708	-116.72649	-723.49469	33.96188	-8.3606796	8.3606796	-0.37613001	0.45646706	3086.6262	3.6295915	0.31814149	-109.35571	-715.737	38.237282	-8.4444399	8.4444399	-0.39127001	481.82263	264.9671	216.85555	479.10333	2.7193215	282.18994	231.16801	48.111546	51.021938	0.54992664	0.45007339	0.99435616	0.005643822	0.58567184	0.47977823	270.15378	0.89432049	0.003760931	3.6604517	1.7883011	0.22448243	261.98438
0	O=C(OC)C1(C)CCC(CCc2ccccc2)C1(C)C	44	11	0.45454547	0.83333331	6	3.1793637	8.3347197	830	34	6	46	54.813766	1.1916037	26	9	0.19148937	6	47	1	9	0.19148937	40	0	13.109025	12.292529	7.5394588	6.7229619	1	274.40399	20	0	18	0	0	0	0	2	0	0	21	14.803119	13.096012	9.4148502	7.7221451	0	0.48464775	5.3923173	104	1.9298812	1.3107297	-1.3107297	0.20475896	0.24268816	101.7746	34.123089	0	0	0	14.708499	0	55.761471	98.769875	0	0	0	13.566921	2.503756	0.90417689	0.53112596	0.05003196	0.095823132	0.46887404	0.045791168	290.42905	170.60202	16.070677	30.779177	150.60619	14.708499	1.3150001	-1.314	1.3150001	-1.314	0.20380229	0.24200913	0.90417689	0.53112596	0.05003196	0.095823132	0.46887404	0.045791168	290.42905	170.60202	16.070677	30.779177	150.60619	14.708499	0.20380229	0.24200913	16.371881	6.405827	3.1224489	13.777123	5.3384519	2.5837185	3.6774256	50.620617	31.297382	8.2849722	1	0	0	0	17	13.566921	0	0	0	270.5773	17.212255	0	4.2346702	0	7.7454643	34.862103	0	7.5963712	54.252274	0	88.215919	56.605217	99.978043	8.1391001	34.862103	0	4.4107962	3.185575	0	163.68954	7.7454643	135.36191	26.299999	0.65339851	321.20822	419.9642	4.6960001	1.6726452	-143.3067	-1063.3069	-98.110939	-9.4124603	9.4124603	0.46985999	67.237587	10.476624	0.17613214	38.873177	0.091839135	-0.34347048	0.26994222	6.8221054	0.075006634	10.703898	38.697044	1.7386487	-143.71777	-1048.4697	-59.005638	-9.3370399	9.3370399	0.20715	0.19122231	4204.1958	3.9142292	1.6924601	-135.38696	-1047.1108	-94.128349	-9.5592804	9.5592804	0.31826001	534.97607	376.164	158.81207	516.86566	18.110394	494.65567	208.67906	217.35193	285.97659	0.70314175	0.29685828	0.9661473	0.033852715	0.92463136	0.39007178	335.53516	0.91225678	0.10516836	3.6167185	1.3670099	1.1728899	300.79688
0	Fc1ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)c(F)c1F	44	9	0.44444445	0.80000001	5	3.0282574	8.6527348	985	42	6	28	52.513088	1.8754675	6	6	0.21428572	6	28	1	6	0.21428572	21	0	10.464629	6.1547008	5.3156481	2.9106836	0	339.15698	22	0	11	0	9	0	1	1	0	0	22	17.508072	6.8009648	9.7310696	3.6051717	0	0.43949699	5.4594316	116	2.9705002	2.2997026	-2.2997026	0.17917787	0.1403618	12.796158	15.230323	0	35.681549	12.949531	0	18.091003	43.257484	0	0	83.360451	23.817272	13.566921	0.13689101	0.7351684	0.63401657	0.14493196	0.26483163	0.36598343	0.11989967	190.32596	164.13902	37.521084	68.561615	94.748566	31.040535	2.3	-2.2980001	2.3	-2.2980001	0.17913043	0.14055701	0.78116763	0.63401657	0.098932698	0.21883237	0.36598343	0.11989967	202.2346	164.13902	25.612448	56.652981	94.748566	31.040535	0.17913043	0.14055701	20.045454	6.4814816	3.7530863	15.840407	5.0603108	2.9045608	3.6435175	30.275759	19.004242	5.5356956	1	0	0	1	18	13.566921	0	0	5.6825762	213.3567	19.649082	0	4.9871998	0	38.788567	23.862217	0	0	0	0	62.649422	0	170.72379	5.7103701	23.862217	134.64102	15.519032	0	48.130554	35.286369	5.2587838	33.326015	29.1	1.1428586	258.88757	296.76199	3.3505199	2.8801093	-276.90781	-1484.7249	-444.10574	-9.5299902	9.5299902	-0.92176998	48.526279	7.5167747	-3.820739	24.43951	0.13532217	-4.6418829	0.59003907	2.1424353	1.275084	13.702198	28.26025	2.983613	-274.73239	-1466.5071	-415.92511	-9.9783401	9.9783401	-1.2988	0.74425524	3876.5149	3.3808067	2.9187863	-252.20604	-1425.2157	-449.5408	-9.7211504	9.7211504	-1.0125	433.3414	131.68408	301.65732	353.77023	79.571167	302.87341	693.2085	169.97322	390.33511	0.30388069	0.69611931	0.81637764	0.18362236	0.69892561	1.5996822	251.10867	1.5400914	0.09218315	2.952636	1.363526	0.89646983	220.21875
0	O=C1OC(OC)c2ccccc21	44	6	0.5	1	3	2.2977209	6.8838658	179	17	6	20	29.15435	1.4577174	8	2	0.095238097	6	21	1	2	0.095238097	14	0	6.6114964	5.3867512	3.6539266	2.3660254	0	164.15999	12	0	9	0	0	0	0	3	0	0	13	8.552042	6.1378284	5.8256984	3.3164966	0	0.68129086	4.7004399	62	2.080425	1.1095661	-1.1095661	0.26742229	0.31541646	27.206198	36.331627	0	11.154908	0	14.708499	0	12.254904	36.764713	0	0	0	16.070677	2.503756	0.7880004	0.43054828	0.11831205	0.21199957	0.56945169	0.093687527	123.71235	67.594048	18.574432	33.282932	89.40123	14.708499	1.11	-1.109	1.11	-1.109	0.26756757	0.31559965	0.7880004	0.43054828	0.11831205	0.21199957	0.56945169	0.093687527	123.71235	67.594048	18.574432	33.282932	89.40123	14.708499	0.26756757	0.31559965	8.5917158	3.3950617	1.4400001	6.3585672	2.4361072	1.0082654	1.2908459	23.580343	13.535656	4.3639331	2	0	0	0	8	16.070677	0	0	0	118.01799	17.212255	0	1.5975	0	7.7454643	21.999775	0	30.233366	35.383869	0	70.572739	8.5265026	0	4.1718502	45.861992	0	0	14.897653	0	70.572739	7.7454643	35.383869	35.529999	0.77888429	156.99529	210.763	1.781	4.5996246	-96.401123	-464.61258	-86.248329	-10.25694	10.25694	-0.65445	29.767794	10.724711	-0.3550826	15.818526	0.00331504	-2.865118	-0.12050171	1.4191552	0.093034767	1.9225873	16.173609	4.3868437	-96.700378	-463.35153	-94.363472	-10.08046	10.08046	-0.78187001	0.60787529	911.9834	2.3570011	4.2917237	-89.765968	-455.60648	-88.993309	-10.27715	10.27715	-0.69845998	344.35361	222.57988	121.77372	271.94516	72.408424	247.06367	135.04706	100.80616	112.01662	0.64637011	0.35362986	0.78972656	0.21027346	0.71747082	0.39217553	178.3811	1.069011	0.045617487	2.4082234	1.4221706	0.51435441	153.5625
0	O=C1CC(c2ccccc21)C(=O)OC	44.5	7	0.42857143	0.75	4	2.5272348	7.333715	280	21	6	24	34.011185	1.4171326	10	3	0.12	6	25	2	3	0.12	17	0	7.818603	6.5938582	4.4371228	3.4165022	1	190.198	14	0	11	0	0	0	0	3	0	0	15	10.129392	7.4222851	6.736382	4.4663267	0	0.61744827	4.9068904	72	2.0760753	1.128909	-1.128909	0.23901136	0.28174001	48.703667	29.857702	0	8.458519	0	14.708499	0	2.2085397	49.019615	0	0	0	27.133842	2.503756	0.75713295	0.44287157	0.16231407	0.24286704	0.55712843	0.080552965	138.24805	80.865753	29.637598	44.346096	101.72839	14.708499	1.13	-1.128	1.13	-1.128	0.23893805	0.28191489	0.75713295	0.44287157	0.16231407	0.24286704	0.55712843	0.080552965	138.24805	80.865753	29.637598	44.346096	101.72839	14.708499	0.23893805	0.28191489	10.515555	4.2448978	1.8834721	7.5733685	2.9717793	1.290114	1.6075987	28.433929	14.76407	5.2156219	2	0	0	0	9	27.133842	0	0	0	121.32652	25.670774	0	1.5296	0	13.433075	34.862103	0	30.233366	35.383869	4.4107962	70.572739	18.868406	0	5.0146499	58.724319	0	0	10.781946	0	89.441139	13.433075	35.383869	43.369999	0.76036984	182.59415	250.13879	1.253	2.1666105	-108.7154	-578.77979	-91.112457	-9.9661999	9.9661999	-0.55000001	31.823618	9.4949322	-2.0111063	17.666636	0.018783879	-2.6395643	-0.047282234	1.8636513	0.13741043	2.8268964	19.677742	2.1000822	-109.02238	-575.01569	-94.358727	-9.8131399	9.8131399	-0.65464002	0.3881138	1238.1107	2.5513895	1.938632	-101.39577	-567.43079	-94.632187	-10.03634	10.03634	-0.61347997	380.30243	246.42705	133.87538	312.34152	67.960907	278.46255	151.01143	112.55167	127.45113	0.64797652	0.35202345	0.82129771	0.17870227	0.7322135	0.39708248	206.59572	1.0460317	0.24041681	2.2482219	1.5380497	1.1023552	181.82812
0	O=[N+]([O-])c1ccccc1O	44.5	5	0.40000001	0.66666669	3	2.1508632	6.3392239	114	12	6	15	26.729055	1.7819371	5	2	0.13333334	6	15	1	2	0.13333334	8	0	5.0203247	3.309401	2.6397123	1.8273503	0	139.11	10	0	6	0	0	0	1	3	0	0	10	7.5604777	3.9831276	4.7152143	2.6498299	0	0.72192812	4.321928	46	2.4522195	1.010088	-1.010088	0.29743874	0.35072041	12.254904	21.089579	0	8.458519	10.324173	0	6.6995511	12.254904	24.509808	0	0	0	33.931049	7.7675405	0.57227546	0.57151496	0.30372629	0.42772454	0.42848507	0.12399825	78.567711	78.463303	41.698589	58.722313	58.826725	17.023724	1.011	-1.0089999	1.011	-1.0089999	0.29673591	0.35084242	0.57227546	0.57151496	0.30372629	0.42772454	0.42848507	0.12399825	78.567711	78.463303	41.698589	58.722313	58.826725	17.023724	0.29673591	0.35084242	8.1000004	3.4082839	1.9911112	5.5139828	2.2070715	1.2370057	1.2169753	17.399965	6.7220349	3.4237249	1	0	0	1	5	0	0	0	0	67.262009	49.089119	13.566921	1.3004	25.385227	7.0856161	0	50.935009	0	0	0	70.572739	0	8.0001755	3.47612	7.0856161	25.385227	50.935009	5.2434282	2.7567475	70.572739	0	0	66.050003	0.86246127	137.29002	161.2942	1.531	6.0678082	-86.79763	-361.01126	-14.19365	-9.98423	9.98423	-0.70207	30.826572	3.3956351	2.6109464	19.623648	0.057203729	-8.3239079	0.36239609	1.2463509	0.15794609	6.1413398	17.012701	6.0765729	-87.058914	-360.32571	-11.92927	-9.7737198	9.7737198	-0.82950997	1.4481798	605.43921	2.0862007	6.0154891	-79.270485	-349.78745	-28.40559	-10.04903	10.04903	-0.80021	297.88852	140.61638	157.27216	166.84288	131.04565	142.16316	158.68761	16.655779	16.524448	0.4720436	0.52795637	0.56008494	0.43991509	0.47723609	0.53270799	145.33247	1.1449382	0.044767052	1.7467071	1.5294324	0.36957222	121.5
0	O=C1OOC(=O)C1(C)C	44.5	4	0.5	1	2	1.7018182	6.0582328	77	12	0	15	23.483944	1.5655962	6	2	0.13333334	0	15	2	2	0.13333334	13	0	5.1329932	3.5	2.4831634	1.5	1	130.099	9	0	5	0	0	0	0	4	0	0	9	7.0689139	3.6547005	4.0485473	1.5773503	0	0.7642045	4.1699252	46	2.7029426	0.90263611	-0.90263611	0.34100991	0.28931275	25.592316	0	0	0	0	0	29.416998	37.495354	0	14.466941	0	0	27.133842	0	0.57831067	0.58980554	0.20233212	0.42168933	0.41019446	0.21935722	77.554611	79.096138	27.133842	56.550838	55.009315	29.416998	0.89999998	-0.90200001	0.89999998	-0.90200001	0.34222221	0.28935698	0.57831067	0.58980554	0.20233212	0.42168933	0.41019446	0.21935722	77.554611	79.096138	27.133842	56.550838	55.009315	29.416998	0.34222221	0.28935698	7.1111112	2	0.99653977	5.6788149	1.5464489	0.74665743	0.97577751	16.008759	10.391242	2.8051159	2	0	0	0	3	27.133842	0	0	0	58.816898	43.883938	0	0.0276	0	15.490929	75.15567	0	0	0	0	0	0	66.652031	2.5964999	75.15567	0	0	0	0	0	15.490929	66.652031	52.599998	0.90187705	134.10545	144.25359	0.99000001	3.5146136	-86.78994	-353.06253	-83.806107	-11.54245	11.54245	-0.10111	11.199961	4.3962388	0.37554398	4.8145638	0.0000124	-1.4536779	0.31327441	0.362564	0.025678346	1.3133069	4.4390202	3.1732669	-87.182877	-352.26648	-95.392517	-11.67754	11.67754	-0.19305	0.48286074	443.48471	1.8463004	2.6289141	-80.558998	-343.22791	-111.66758	-11.72044	11.72044	-1.0393	277.2637	131.56332	145.70039	181.15436	96.109352	118.40699	131.42175	14.137066	13.01476	0.47450611	0.52549392	0.65336484	0.34663516	0.42705548	0.47399551	134.86139	1.2046204	0.79136503	1.2289094	1.1437559	1.0932218	108
0	O=C1C(=C)C2CCC1(C)C2(C)C	44.799999	4	0.25	0.33333334	3	1.8649843	6.9305148	156	23	0	28	32.552189	1.1625782	16	3	0.10344828	0	29	2	4	0.13793103	27	0	8.1069193	7.6986704	4.6468296	4.4427052	0	164.248	12	0	11	0	0	0	0	1	0	0	13	9.1462641	8.1462641	5.4105191	4.833169	0	0.68129086	4.7004399	72	2.4501946	0.66707689	-0.66707689	0.24781808	0.43742958	59.715405	8.5307722	0	8.458519	0	0	0	19.611166	78.544304	0	0	0	13.566921	0	0.92799908	0.59292108	0.072000906	0.072000906	0.40707892	0	174.86017	111.72239	13.566921	13.566921	76.704697	0	0.671	-0.66799998	0.671	-0.66799998	0.24590164	0.43712574	0.92799908	0.59292108	0.072000906	0.072000906	0.40707892	0	174.86017	111.72239	13.566921	13.566921	76.704697	0	0.24590164	0.43712574	8.5917158	2.0793951	0.73469388	7.3780284	1.7586881	0.61397451	1.0813042	30.830688	18.449312	4.8576775	1	0	0	0	10	13.566921	0	0	0	153.66786	8.458519	0	2.5678	0	5.6876111	23.862217	0	4.4107962	3.185575	0	0	37.736813	132.07884	4.8758998	23.862217	0	4.4107962	3.185575	0	37.736813	5.6876111	132.07884	17.07	0.6567241	188.42708	250.10199	2.05	2.7850578	-84.496559	-514.44708	-20.287251	-10.0569	10.0569	0.22279	309.20325	215.13237	0.66071254	46.46627	0.12806025	-2.0376632	-5.4387732	44.10918	0.018824384	9.4157839	45.683628	2.4955883	-84.762146	-509.42441	-12.56646	-10.31817	10.31817	0.08732	0.58616698	763.8219	2.1564829	2.614651	-79.950089	-505.98318	-32.448101	-10.26951	10.26951	0.086000003	366.74982	238.98569	127.76412	336.02026	30.729551	160.35939	85.346436	111.22156	75.012955	0.65163136	0.34836861	0.91621113	0.083788864	0.43724465	0.23271024	207.58119	0.87489569	0.614039	1.6789978	1.4850204	1.3156735	187.73438
0	C1=CC2(CC2)C2C1C1C=CC2C21CC2	45	5	0.40000001	0.66666669	3	2.2230415	7.3527708	242	24	0	30	29.903749	0.99679166	16	0	0	0	34	2	0	0	32	0	8.4472294	8.4472294	6.2355809	6.2355809	0	184.282	14	0	14	0	0	0	0	0	0	0	18	8.9662552	8.9662552	6.8585372	6.8585372	0	0.68804765	5.1699252	100	1.6624572	0.58499122	-0.58499122	0.098241143	0.14305954	51.184631	17.061544	0	0	0	0	0	34.805252	49.019615	0	0	0	0	0	1	0.55122179	0	0	0.44877824	0	152.07104	83.824867	0	0	68.246178	0	0.58099997	-0.58499998	0.58099997	-0.58499998	0.098106712	0.14358975	1	0.55122179	0	0	0.44877824	0	152.07104	83.824867	0	0	68.246178	0	0.098106712	0.14358975	7.3024693	1.828125	0.52363634	6.4799857	1.6061954	0.45658293	0.74343741	35.308689	17.491312	5.4954333	0	0	0	0	14	0	0	0	0	135.30211	0	0	3.1647999	0	0	0	0	17.643185	0	0	70.572739	75.473625	0	5.5574002	0	0	17.643185	0	0	146.04636	0	0	0	0.67104179	152.07104	274.62076	4.0616002	0.23993541	-86.869888	-533.00067	239.51414	-9.2459698	9.2459698	1.09991	475.89352	386.18088	-0.46354198	44.931286	0.57259244	-4.8651204	-30.23353	64.455177	0.24545568	11.859192	45.020416	0.58341497	-87.037323	-569.22595	236.83408	-7.1474199	7.1474199	-1.41078	0.034976181	1035.3489	2.3702922	1.4502238	-82.221352	-565.04181	235.50171	-7.21697	7.21697	-1.81784	384.75793	253.36014	131.39781	384.75793	0	147.20224	76.867714	121.96233	70.334518	0.65849227	0.34150773	1	0	0.38258401	0.19978201	216.7986	0.89328545	0.30554423	2.1317501	1.3715584	1.1783473	206.29688
0	CC(C)CC1c2ccccc2c2ccccc21	45	7	0.42857143	0.75	4	2.6616149	7.9118023	465	27	12	35	34.979385	0.99941105	18	4	0.10810811	12	37	0	4	0.10810811	25	0	10.48061	10.48061	6.453248	6.453248	0	222.33099	17	0	17	0	0	0	0	0	0	0	19	11.828063	11.828063	8.2708569	8.2708569	0	0.56150466	5.2479277	92	1.8086368	0.77065384	-0.77065384	0.08093188	0.081278093	42.653858	34.123089	0	0	0	0	0	17.535471	135.53459	0	0	0	0	0	1	0.66596496	0	0	0.33403501	0	229.847	153.07005	0	0	76.776947	0	0.77100003	-0.76999998	0.77100003	-0.76999998	0.080415048	0.081818178	1	0.66596496	0	0	0.33403501	0	229.847	153.07005	0	0	76.776947	0	0.080415048	0.081818178	12.055402	4.9382715	2.1717451	8.9181442	3.5779824	1.547536	1.8769978	41.922276	19.677727	7.2513747	0	0	0	0	17	0	0	0	0	214.34459	0	0	4.8449998	0	0	0	0	10.781946	0	4.4107962	147.51663	18.868406	66.652031	7.3175998	0	0	4.4107962	10.781946	6.37115	160.01389	0	66.652031	0	0.63145417	229.847	352.09363	6.4085002	0.36059672	-105.11714	-734.79529	36.51244	-8.6872501	8.6872501	-0.20582999	54.651699	23.11437	0.37193561	32.032368	0.010699278	1.5181671	-1.7069319	5.0372972	0.020145355	-3.836103	31.660431	0.033136085	-105.2823	-728.52087	36.750809	-8.6007099	8.6007099	-0.37367001	0.044406202	1805.516	2.84971	0.33065391	-99.368889	-722.78876	31.49305	-8.8366299	8.8366299	-0.33904999	448.07663	279.61108	168.46553	448.07663	0	215.58014	129.71846	111.14555	85.861687	0.62402517	0.37597483	1	0	0.48112339	0.28950062	272.69531	0.89474839	0.23259273	2.2443094	2.1538651	1.0823827	248.48438
0	Clc1cc(Cl)c([N+](=O)[O-])c(c1)C(Cl)Cl	45	6	0.5	1	3	2.3943377	7.3570795	278	21	6	17	35.080498	2.0635586	3	2	0.11764706	6	17	1	2	0.11764706	10	0	9.5313349	3.7320509	4.9753318	1.9433757	0	274.918	14	0	7	4	0	0	1	2	0	0	14	10.878315	4.3009648	6.430428	2.6329932	0	0.59167278	4.8073549	68	2.7838635	0.92436814	-0.92436814	0.31912971	0.27941617	4.5197463	19.032732	7.7971091	0	0	6.6995511	0	24.509808	118.32779	0	0	0	33.931049	0	0.81086016	0.82287717	0.1579527	0.18913983	0.17712285	0.031187136	174.18718	176.76865	33.931049	40.6306	38.049137	6.6995511	0.92500001	-0.92199999	0.92500001	-0.92199999	0.31891891	0.27982646	0.81086016	0.82287717	0.1579527	0.18913983	0.17712285	0.031187136	174.18718	176.76865	33.931049	40.6306	38.049137	6.6995511	0.31891891	0.27982646	12.071428	4.6799998	2.75	14.087385	5.5286775	3.2790132	5.5631862	25.744379	6.215621	5.5548635	0	0	0	0	11	0	0	0	0	172.0518	40.6306	0	4.5258999	0	7.0856161	0	50.935009	3.185575	0	0	42.287582	5.0408592	159.35132	5.8354402	7.0856161	0	50.935009	8.2264338	9.7579603	35.286369	0	156.59457	45.82	1.1406207	214.81778	241.0249	4.36936	3.8248971	-142.09607	-636.04449	5.1651101	-10.62714	10.62714	-1.4425	32.423	3.3865895	-3.3138776	17.915129	0.086219594	-4.2770715	0.83461571	2.2166693	0.11465723	7.9837785	21.229008	3.6850531	-138.89873	-627.05676	15.06369	-10.96966	10.96966	-1.99325	0.89824778	2332.248	2.9126332	4.0908151	-125.26977	-615.18555	-3.3306899	-10.27648	10.27648	-1.454	398.23846	52.770504	345.46796	325.65961	72.578873	48.812717	318.52145	292.69748	269.70874	0.13250981	0.86749017	0.81775022	0.18224977	0.12257157	0.79982597	222.24545	1.4259464	0.10894016	1.903891	1.6779165	0.62839985	192.79688
0	OCc1[nH0][nH0](c2[nH0]cccc2)c(C)c1	45	8	0.5	1	4	2.70417	7.3073969	300	18	11	25	40.068489	1.6027396	11	4	0.15384616	11	26	0	4	0.15384616	15	0	7.8827124	6.0938582	4.3884325	2.7195787	0	189.218	14	0	10	0	0	0	3	1	0	0	15	9.9662552	6.9746914	6.8088617	3.7103434	0	0.61744827	4.9068904	70	1.9142004	1.1662489	-1.1662489	0.17998898	0.33341101	36.241623	51.508545	0	11.190562	10.324173	0	0	55.51239	12.254904	0	9.4210396	5.6825762	0	7.7675405	0.88107109	0.45341134	0.067283094	0.11892892	0.54658866	0.051645819	176.12907	90.638451	13.450116	23.774288	109.26491	10.324173	1.164	-1.165	1.164	-1.165	0.18041237	0.33390558	0.88107109	0.45341134	0.067283094	0.11892892	0.54658866	0.051645819	176.12907	90.638451	13.450116	23.774288	109.26491	10.324173	0.18041237	0.33390558	10.515555	4.6799998	2.3431952	7.2543383	3.1259215	1.5265734	1.6197494	29.036722	15.325277	5.4316878	3	0	0	1	7	15.103616	0	0	0	135.00041	24.589664	13.566921	1.33442	25.385227	35.225109	0	0	5.513495	0	0	90.115013	0	54.252274	5.2223802	0	60.610332	0	5.513495	2.3279202	108.71336	0	33.326015	50.939999	0.735663	199.90335	257.20746	0.64052999	5.0046229	-102.78946	-557.94904	62.113419	-9.1723404	9.1723404	-0.48186001	35.591248	6.2389507	0.34466705	24.011507	0.006828924	-2.9409461	0.85086918	3.4464214	3.2749078	1.036669	23.66684	4.3473196	-103.06992	-559.72638	21.368521	-9.2525101	9.2525101	-0.52972001	0.86710644	1505.338	2.8205628	5.1406794	-92.507156	-542.04047	28.995979	-9.1209898	9.1209898	-0.74465001	391.50348	264.10645	127.39705	338.4747	53.02879	307.41989	148.41756	136.70938	159.00233	0.67459536	0.32540464	0.86455089	0.13544908	0.78522903	0.37909639	211.80658	1.0147437	0.018382799	2.7129998	1.8136188	0.36783713	186.46875
0	O=C1Cc2ccc(C)cc21	45.5	5	0.40000001	0.66666669	3	2.1657391	6.3247519	111	11	6	18	22.529325	1.2516291	8	1	0.052631579	6	19	1	1	0.052631579	12	0	5.8474059	5.4391575	3.3992648	3.1951406	0	132.162	10	0	9	0	0	0	0	1	0	0	11	7.1378284	6.1378284	4.7708569	4.1935067	0	0.76016748	4.4594316	54	1.9858123	0.57442975	-0.57442975	0.29199329	0.50780934	32.236782	12.796158	0	8.458519	0	0	0	35.419662	24.509808	0	0	0	13.566921	0	0.89316362	0.57876712	0.10683637	0.10683637	0.42123291	0	113.42093	73.496391	13.566921	13.566921	53.491459	0	0.57499999	-0.57499999	0.57499999	-0.57499999	0.29217392	0.50782609	0.89316362	0.57876712	0.10683637	0.10683637	0.42123291	0	113.42093	73.496391	13.566921	13.566921	53.491459	0	0.29217392	0.50782609	6.6942148	2.25	1.0158731	4.6241279	1.4814855	0.64282876	0.68505788	21.976343	9.7036562	4.0031233	1	0	0	0	8	13.566921	0	0	0	99.268044	8.458519	0	1.73379	0	5.6876111	0	0	33.418941	18.868406	0	52.929554	0	33.326015	3.92135	23.862217	0	0	9.5567245	0	71.797958	5.6876111	33.326015	17.07	0.69764483	126.98785	189.44023	1.874	3.1354344	-68.549866	-314.65787	26.80372	-9.4916697	9.4916697	-0.35229999	34.207664	18.657887	-0.24140905	15.926722	0.0000818	-2.0128582	-3.0066307	3.0227835	0.007369413	-0.3931765	16.168131	2.9264355	-68.718544	-314.29669	6.5399299	-9.5436697	9.5436697	-0.47553	0.55300367	652.52106	2.2219996	2.8522773	-64.257889	-307.75714	12.05771	-9.5502701	9.5502701	-0.41632	323.48697	197.54097	125.946	284.42227	39.064716	113.58606	72.418953	71.594978	41.16711	0.61066127	0.3893387	0.87923867	0.12076132	0.35113025	0.22386976	157.33072	0.94359303	0.035348311	2.2390451	1.3409538	0.42096618	140.0625
0	O=C(OC1CC(C)CCC1C(C)C)C(=O)C=Cc1ccccc1	45.5	12	0.5	1	6	3.4488747	8.7375946	1330	32	6	49	61.7159	1.2595081	26	9	0.18000001	6	50	3	10	0.2	41	0	14.196918	12.972174	8.4511528	7.6030779	1	314.42499	23	0	20	0	0	0	0	3	0	0	24	16.819626	14.112519	10.969234	8.9980373	0	0.43892586	5.5849624	112	1.773798	1.6222326	-1.6222326	0.20593433	0.18826267	76.776947	39.028015	0	0	8.458519	0	14.708499	31.86607	138.47377	0	0	0	27.133842	2.503756	0.84421092	0.58999199	0.087439589	0.15578908	0.41000801	0.068349488	286.14481	199.97743	29.637598	52.804615	138.97198	23.167019	1.62	-1.623	1.62	-1.623	0.20617284	0.1879236	0.84421092	0.58999199	0.087439589	0.15578908	0.41000801	0.068349488	286.14481	199.97743	29.637598	52.804615	138.97198	23.167019	0.20617284	0.1879236	19.326389	9.4746094	6.094183	15.372139	7.4522691	4.7528701	4.9807529	54.942619	32.255383	9.3071556	2	0	0	0	18	27.133842	0	0	0	263.60297	25.670774	0	4.2729001	0	13.433075	65.19297	0	16.417963	0	0	105.85911	74.248398	99.978043	9.1705999	58.724319	0	13.232388	9.6542244	0	162.46432	31.07626	99.978043	43.369999	0.67749453	338.94943	464.0997	5.5409999	3.8963473	-168.26808	-1259.504	-109.41143	-9.6316605	9.6316605	-0.85582	60.599072	8.9317636	3.2397678	42.492554	0.036484439	-0.93312156	0.35810047	4.777597	0.42706022	4.0025759	39.252785	3.7040269	-168.75551	-1242.2726	-85.915329	-9.4983702	9.4983702	-0.72659999	0.54970932	5321.5479	4.1139636	3.562207	-158.35518	-1241.6464	-104.62644	-9.6919899	9.6919899	-0.87080997	596.89746	363.77567	233.12178	526.78748	70.110008	589.31659	378.35666	130.6539	210.95995	0.60944414	0.39055583	0.88254261	0.11745738	0.98729956	0.63387209	376.24384	0.95185655	0.059077635	3.9521816	1.8749074	0.96061295	330.32812
0	O=[N+]([O-])c1cc(ccc1C(=O)C)C(=O)C	46	7	0.42857143	0.75	4	2.6571841	7.5369945	354	22	6	24	40.290493	1.6787705	9	5	0.20833333	6	24	3	5	0.20833333	15	0	8.3122578	6.2320509	4.2350373	3.2380338	0	207.185	15	0	10	0	0	0	1	4	0	0	15	11.585422	7.0080719	6.930428	4.2876935	0	0.56650949	4.9068904	72	2.6807275	1.1979553	-1.1979553	0.23555489	0.24404332	40.055759	19.032732	0	16.917038	0	6.6995511	0	49.750259	12.254904	0	0	0	61.064888	0	0.67068696	0.59808028	0.29675543	0.32931307	0.40191969	0.032557633	138.0107	123.07005	61.064888	67.764442	82.705078	6.6995511	1.199	-1.196	1.199	-1.196	0.23519599	0.24414715	0.67068696	0.59808028	0.29675543	0.32931307	0.40191969	0.032557633	138.0107	123.07005	61.064888	67.764442	82.705078	6.6995511	0.23519599	0.24414715	13.066667	5.3650794	3.2256	8.9004564	3.5430558	2.0763693	2.1023209	27.909138	13.010863	5.3064208	2	0	0	0	8	27.133842	0	0	0	114.6875	57.547638	0	2	0	18.460838	0	50.935009	54.095581	0	0	52.929554	0	69.408775	5.3105402	54.810047	0	50.935009	6.37115	2.7567475	52.929554	11.375222	66.652031	79.959999	0.81941068	205.77513	252.84634	1.582	2.7088811	-125.27599	-653.07684	-40.12014	-10.93027	10.93027	-1.54617	42.616398	7.0972705	-5.161077	22.608389	0.071897529	-3.9535809	1.5401533	1.9335402	0.20214866	9.3651447	27.769466	3.2768469	-125.63387	-647.4519	-30.4797	-10.76185	10.76185	-1.57611	0.71243387	1671.8407	2.8406537	2.7705307	-115.22737	-636.91632	-60.019428	-10.97056	10.97056	-1.58257	391.70425	185.70395	206.00031	257.06268	134.64157	222.65904	246.37637	20.296356	23.717331	0.47409225	0.52590775	0.65626729	0.34373271	0.56843662	0.6289857	215.29102	1.1085895	0.053482145	2.7203517	1.4633547	0.62911421	186.89062
0	ClCCc1ccc(cc1)CCCl	46.5	9	0.44444445	0.80000001	5	2.8314564	6.8046589	224	13	6	24	31.800268	1.3250113	12	4	0.16666667	6	24	0	4	0.16666667	18	0	8.4056149	6.1378284	5.1320415	3.5284741	1	203.112	12	0	10	2	0	0	0	0	0	0	12	8.8115549	6.8115549	5.8637033	4.4494896	0	0.65002245	4.5849624	52	2.1362631	0.60415918	-0.60415918	0.10268408	0.20703156	56.148129	17.061544	0	0	0	0	0	21.819706	49.019615	59.163895	0	0	0	0	1	0.63973904	0	0	0.36026096	0	203.21289	130.00322	0	0	73.209671	0	0.602	-0.602	0.602	-0.602	0.10299003	0.2076412	1	0.63973904	0	0	0.36026096	0	203.21289	130.00322	0	0	73.209671	0	0.10299003	0.2076412	10.083333	5.6122451	3.515625	10.439736	5.8301287	3.6617184	5.072084	29.961515	13.958484	5.5614614	0	0	0	0	12	0	0	0	0	194.67134	0	0	3.24914	0	0	0	38.366875	6.37115	37.736813	0	70.572739	0	78.297287	5.5289998	0	0	0	6.37115	0	108.30955	38.366875	78.297287	0	0.78573751	203.21289	258.49854	3.5339999	0.078249604	-95.136978	-453.961	-20.16428	-9.43894	9.43894	0.086439997	24.640814	3.7288566	-0.082195453	22.243134	0.001297705	-1.212327	0.13743617	2.4112971	2.7682059	-3.8812065	22.325329	0.11278741	-93.603348	-447.83215	-16.21608	-9.6772699	9.6772699	-0.35126999	0.061908625	2965.4912	3.8210306	0.18060455	-86.887993	-442.1922	-9.0153503	-9.5073004	9.5073004	-0.00022	418.77747	197.40688	221.37061	418.77747	0	118.83894	133.26511	23.963718	14.426158	0.47138849	0.52861154	1	0	0.28377587	0.31822413	226.64648	1.0093305	0.030840363	2.9225619	1.3122847	0.5132435	201.23438
0	O=CNN(C)c1ccccc1	46.799999	7	0.42857143	0.75	4	2.5454869	6.5837879	164	12	6	21	33.019386	1.5723517	10	4	0.19047619	6	21	1	4	0.19047619	14	0	6.3195634	4.9641018	3.3294883	1.9106836	1	150.181	11	0	8	0	0	0	2	1	0	0	11	8.1044483	5.8199911	5.342535	2.8164966	0	0.68403846	4.4594316	48	2.2337356	1.0210532	-1.0210532	0.21783376	0.28086397	42.734398	21.326929	4.2653861	8.6190128	22.995895	0	0	24.509808	36.764713	0	0	0	17.442276	0	0.77365649	0.44059941	0.097629182	0.2263435	0.55940056	0.12871431	138.22025	78.716797	17.442276	40.438171	99.94162	22.995895	1.02	-1.021	1.02	-1.021	0.21764706	0.28109697	0.77365649	0.44059941	0.097629182	0.2263435	0.55940056	0.12871431	138.22025	78.716797	17.442276	40.438171	99.94162	22.995895	0.21764706	0.28109697	9.090909	4.7928996	2.8444445	6.5231295	3.3107662	1.8984298	1.9633234	23.749929	13.21007	4.4149528	1	0	0	1	7	13.566921	0	0	9.4210396	139.49142	6.6995511	0	0.78380001	20.89002	0	43.578609	0	0	32.897186	0	88.215919	0	2.7567475	4.40447	23.862217	0	20.89002	0	2.7567475	88.215919	0	52.613579	32.34	0.70744956	178.65842	212.2851	0.722	2.2044804	-82.148384	-406.15823	29.5723	-8.7095699	8.7095699	0.40428999	35.709164	10.132345	0.79192185	22.294147	0.002727899	-3.729969	0.31462538	1.6962496	0.25957108	1.2690691	21.502226	2.902343	-82.355003	-403.84937	27.29339	-8.4320202	8.4320202	0.37233001	0.43155652	890.54022	2.4351139	2.9874043	-74.521561	-390.55991	20.525471	-8.2737398	8.2737398	0.46070001	345.87418	232.08865	113.78551	290.36417	55.510014	236.73042	116.17501	118.30314	120.55541	0.67102051	0.32897952	0.83950806	0.16049193	0.68444091	0.33588809	185.08186	0.9569478	0.068599544	2.2717991	1.5073172	0.59501857	156.9375
0	OC(CCCc1ccccc1)c1ccccc1	47	11	0.45454547	0.83333331	6	3.2462375	7.8270402	614	20	12	35	40.466255	1.1561787	18	6	0.16666667	12	36	0	6	0.16666667	24	0	9.9193869	9.4721737	6.130043	5.8718438	0	226.319	17	0	16	0	0	0	0	1	0	0	18	11.924439	10.924439	8.3601732	7.7828231	0	0.54234898	5.1699252	80	1.5723618	1.1488005	-1.1488005	0.18300022	0.33703154	25.592316	51.824173	0	0	10.324173	0	0	30.521019	122.54904	0	0	0	0	7.7675405	0.92721927	0.64703	0.031247865	0.072780751	0.35296997	0.041532885	230.48654	160.8376	7.7675405	18.091713	87.740662	10.324173	1.148	-1.149	1.148	-1.149	0.18292683	0.33681461	0.92721927	0.64703	0.031247865	0.072780751	0.35296997	0.041532885	230.48654	160.8376	7.7675405	18.091713	87.740662	10.324173	0.18292683	0.33681461	13.432098	7.4380164	4.6390533	9.936574	5.3891511	3.3056834	3.1499825	40.964275	19.677727	7.2425733	1	0	0	1	16	0	0	0	0	218.38603	0	13.566921	3.8383701	25.385227	0	0	0	6.37115	18.868406	0	176.43184	44.20546	0	7.0892801	0	25.385227	0	12.839799	0	233.03706	0	0	20.23	0.64647287	248.57826	350.08276	4.2649999	1.4757062	-113.47799	-708.68414	-17.683121	-9.4339504	9.4339504	0.39341	42.71637	3.7051501	0.70983756	36.589275	0.008446583	-0.97519189	0.091539659	4.0709224	1.5486078	-1.7489678	35.87944	1.3068305	-113.71091	-703.79456	-5.4148598	-9.2878704	9.2878704	0.15837	0.32525033	3595.4631	3.9858129	1.3573408	-106.95899	-697.19214	-8.8112497	-9.54251	9.54251	0.25316	489.56799	293.35178	196.21622	457.48422	32.08379	336.76785	225.45244	97.135551	111.3154	0.59920537	0.40079463	0.93446511	0.065534905	0.68788779	0.46051303	281.97363	0.90925395	0.035205666	3.862324	1.3090705	0.72469449	248.90625
0	[Si](C)(C)(C)C#CC1(O)Cc2ccccc21	47.200001	8	0.5	1	4	2.829078	7.4964108	374	18	6	31	41.474369	1.3378829	16	6	0.1875	6	32	0	7	0.21875	25	1	10.463721	8.5165081	8.7580643	3.284457	0	216.355	15	0	13	0	0	0	0	1	0	0	16	11.104448	9.6044483	6.9074135	4.5538602	0	0.59002918	5	82	1.8778584	0.97569549	-0.97569549	0.21702924	0.38133246	55.62056	21.765911	0	0	10.324173	0	0	4.4170794	141.82721	0	0	0	0	7.7675405	0.92515504	0.63714319	0.032134123	0.074844979	0.36285681	0.042710852	223.63077	154.01184	7.7675405	18.091713	87.710648	10.324173	0.97399998	-0.97600001	0.97399998	-0.97600001	0.21765913	0.38114753	0.92515504	0.62800652	0.032134123	0.074844979	0.37199348	0.042710852	223.63077	151.8033	7.7675405	18.091713	89.919182	10.324173	0.21765913	0.38114753	11.484375	3.7855999	2.3971462	10.423274	3.4104409	2.1465418	2.369864	39.730686	31.971312	6.9797645	1	0	0	1	14	0	0	0	0	212.95383	0	13.566921	2.6225779	25.385227	16.439919	0	29.288635	6.37115	18.868406	0	70.572739	0	85.660507	6.5281801	0	25.385227	0	35.659786	0	89.441139	0	102.10043	20.23	0.67316645	241.72247	321.39896	1.978	1.3741536	-99.174736	-583.42944	18.146629	-9.4204798	9.4204798	0.34147	23.00659	8.9627724	-0.59253532	13.869403	0.000429343	-2.6027906	-5.6372275	4.7153196	0.10761384	1.0958922	14.461938	1.1813763	-99.652985	-584.07501	-13.2598	-9.3299503	9.3299503	0.17321999	0.36374146	2360.3232	3.3029521	2.2130806	-93.302803	-567.12756	10.14973	-9.3654604	9.3654604	0.37616	491.22433	324.29041	165.19717	444.58395	46.640385	315.85886	161.23244	159.09323	154.62642	0.66016763	0.3362968	0.90505278	0.094947219	0.64300328	0.32822567	275.58231	0.91742659	0.15213317	3.2689903	1.5524968	1.2750453	235.82812
0	O=C(N(CC)CC)c1ccccc1CC(=O)c1ccccc1C	47.200001	11	0.45454547	0.83333331	6	3.2641833	8.7703133	1210	36	12	46	61.603363	1.3392036	23	10	0.21276596	12	47	2	10	0.21276596	33	0	14.003833	12.740123	8.0403318	6.776021	0	309.409	23	0	20	0	0	0	1	2	0	0	24	16.819626	14.242276	11.078918	8.7743874	0	0.43892586	5.5849624	112	1.9776067	1.5600814	-1.5600814	0.16335034	0.21716766	103.48383	34.123089	0	8.458519	0	12.949531	0	72.915016	85.784325	0	0	0	27.133842	0	0.88376516	0.5388841	0.078683451	0.11623485	0.4611159	0.037551399	304.76477	185.83319	27.133842	40.083374	159.01497	12.949531	1.566	-1.558	1.566	-1.558	0.16283526	0.21758665	0.88376516	0.5388841	0.078683451	0.11623485	0.4611159	0.037551399	304.76477	185.83319	27.133842	40.083374	159.01497	12.949531	0.16283526	0.21758665	19.326389	9.4746094	4.9886622	14.241593	6.8770709	3.5795858	4.2582803	53.240238	29.039761	9.4679356	2	0	0	0	18	27.133842	0	0	0	279.93497	21.408051	0	3.90239	0	14.070708	0	36.879158	60.466732	18.868406	0	141.14548	0	99.978043	9.2907	47.724434	3.1243138	0	12.7423	0	160.01389	47.82555	99.978043	37.380001	0.6733048	344.84814	459.53778	3.9809999	2.6947312	-161.51311	-1240.192	-30.262779	-9.4455795	9.4455795	-0.18858001	63.933189	5.5346179	0.66684556	45.698292	0.055175703	-0.26205906	1.4644755	4.7910628	0.38391528	6.3895655	45.031445	2.7809319	-161.89716	-1226.8525	-24.199909	-9.5304899	9.5304899	-0.28015	0.30897343	3825.3145	3.5161476	2.6787529	-150.63715	-1219.3156	-45.2822	-9.2204704	9.2204704	-0.28110999	554.2193	346.47046	207.74884	523.78326	30.436008	542.57269	323.6727	138.7216	218.90004	0.6251505	0.37484953	0.94508308	0.054916907	0.97898567	0.58401555	368.04163	0.92954868	0.199698	3.0630717	2.073154	1.3688127	332.85938
0	O=C1Cc2cc(C)cc(C)c21	47.5	6	0.5	1	3	2.2260542	6.619483	142	14	6	21	25.800104	1.2285764	10	2	0.090909094	6	22	1	2	0.090909094	15	0	6.7700558	6.3618073	3.8159316	3.6118073	0	146.189	11	0	10	0	0	0	0	1	0	0	12	8.0080719	7.0080719	5.1815405	4.6041903	0	0.71860999	4.5849624	60	2.0522735	0.59849495	-0.59849495	0.28065908	0.48737565	45.03294	8.5307722	0	8.458519	0	0	0	44.120975	24.509808	0	0	0	13.566921	0	0.90592897	0.56994689	0.094071053	0.094071053	0.43005311	0	130.65302	82.197701	13.566921	13.566921	62.022232	0	0.59799999	-0.59899998	0.59799999	-0.59899998	0.28093645	0.48747912	0.90592897	0.56994689	0.094071053	0.094071053	0.43005311	0	130.65302	82.197701	13.566921	13.566921	62.022232	0	0.28093645	0.48747912	7.6388888	2.5	1.1111112	5.4812407	1.726912	0.74157411	0.86051095	25.069929	11.89007	4.4501791	1	0	0	0	9	13.566921	0	0	0	115.07654	8.458519	0	2.0422101	0	5.6876111	0	0	36.604515	18.868406	0	35.286369	0	66.652031	4.39505	23.862217	0	0	12.7423	0	54.154774	5.6876111	66.652031	17.07	0.68354326	144.21994	213.8694	2.207	3.2130973	-75.30825	-374.83231	19.547171	-9.5352497	9.5352497	-0.37158999	36.353722	19.003616	-0.27915326	17.63118	0.000038	-1.8972571	-2.8257897	3.025429	0.23043104	-0.48075154	17.910334	2.8712397	-75.50885	-373.47739	-1.44805	-9.5541296	9.5541296	-0.55846	0.55226141	792.60303	2.3284693	2.9368973	-70.748482	-367.14365	3.4905901	-9.6100302	9.6100302	-0.42774001	342.65723	223.89856	118.75868	310.8139	31.843325	133.89134	71.136452	105.13988	62.754887	0.65341842	0.34658155	0.90706944	0.092930548	0.39074424	0.20760235	179.5493	0.90475738	0.050771922	2.1168098	1.7665073	0.47697282	161.57812
0	O=C(O)CCCc1ccccc1	48	8	0.5	1	4	2.8430476	6.8023958	233	11	6	24	31.800268	1.3250113	12	5	0.20833333	6	24	1	5	0.20833333	17	0	6.8635335	6.0080719	4.0455213	3.6177905	0	164.20399	12	0	10	0	0	0	0	2	0	0	12	8.8115549	6.8115549	5.7876935	4.6329932	0	0.65002245	4.5849624	52	1.9952642	1.0129637	-1.0129637	0.25627521	0.32702786	34.293629	21.326929	0	0	10.324173	14.708499	0	19.611166	61.274521	0	0	0	13.566921	7.7675405	0.74645227	0.55896682	0.11666247	0.25354776	0.44103321	0.13688527	136.50624	102.22015	21.334461	46.367134	80.653229	25.032671	1.013	-1.0140001	1.013	-1.0140001	0.25666338	0.32642999	0.74645227	0.55896682	0.11666247	0.25354776	0.44103321	0.13688527	136.50624	102.22015	21.334461	46.367134	80.653229	25.032671	0.25666338	0.32642999	10.083333	5.6122451	4.5918369	7.4624853	4.0270343	3.215132	2.504307	27.205517	14.076484	4.8627081	2	0	0	2	9	0	0	0	0	128.6765	14.708499	27.133842	2.0938699	0	7.7454643	23.862217	25.385227	3.185575	18.868406	0	88.215919	37.736813	0	4.70158	23.862217	0	25.385227	3.185575	0	144.82114	7.7454643	0	37.299999	0.69493246	182.87338	236.2877	2.201	4.1426067	-90.503769	-449.87283	-82.479988	-9.47824	9.47824	0.35225001	18.110819	3.0095205	-1.2082838	18.835091	0.013210719	-4.0421414	0.094092205	2.113235	1.5118742	-5.9543295	20.043373	4.079936	-90.770348	-445.65854	-74.251312	-9.4171305	9.4171305	0.10478	0.65646052	1493.5286	3.0158858	4.005661	-84.893806	-441.50827	-79.749077	-9.5671597	9.5671597	0.23243	372.91882	220.72781	152.19099	279.05499	93.863838	223.59727	154.32167	68.536819	69.275604	0.59189242	0.40810758	0.74829954	0.25170046	0.59958702	0.4138211	202.99535	0.95632505	0.066385023	2.7591364	1.2431381	0.71089953	171.70312
0	O=C(OC)c1cc2ccccc2cc1C(=O)OC	48.5	8	0.375	0.60000002	5	2.8022113	8.0774822	569	29	10	30	42.884197	1.4294733	12	6	0.19354838	11	31	2	6	0.19354838	18	0	10.097095	8.4641018	5.3650441	3.7320509	0	244.24599	18	0	14	0	0	0	0	4	0	0	19	13.120955	9.7067423	8.6682339	5.2828231	0	0.52150291	5.2479277	90	2.1009264	1.4932479	-1.4932479	0.19710952	0.21077664	49.995316	55.601711	0	0	0	29.416998	0	28.926888	49.019615	0	0	0	27.133842	5.0075121	0.74884588	0.44915143	0.13113467	0.25115415	0.5508486	0.12001947	183.54353	110.08786	32.141354	61.558353	135.01402	29.416998	1.492	-1.492	1.492	-1.492	0.19705094	0.211126	0.74884588	0.44915143	0.13113467	0.25115415	0.5508486	0.12001947	183.54353	110.08786	32.141354	61.558353	135.01402	29.416998	0.19705094	0.211126	14.409972	6.43787	3.1346939	10.168867	4.4408741	2.1260498	2.5088143	35.849518	18.866484	6.7516179	2	0	0	0	12	27.133842	0	0	0	175.00198	34.424511	0	2.4130001	0	15.490929	21.999775	0	54.095581	70.767738	0	111.00504	0	0	6.6627002	69.724205	0	0	6.37115	5.1459289	105.85911	15.490929	70.767738	52.599998	0.75785881	245.10188	322.2843	3.082	2.0364602	-140.45067	-836.66925	-117.90887	-9.2543402	9.2543402	-0.92032999	58.143921	6.879673	-1.9725146	37.666687	0.22749108	-1.4079692	0.41683453	3.1693757	0.25403705	9.7838612	39.639202	1.9900643	-140.83371	-829.07922	-119.10461	-9.1013699	9.1013699	-0.94920999	0.016677346	2338.2515	3.0940824	1.7121521	-130.86237	-820.33929	-117.84226	-9.3069801	9.3069801	-0.98320001	455.40033	284.31561	171.0847	382.43472	72.965599	424.19888	255.25838	113.2309	168.94051	0.62432021	0.37567982	0.83977699	0.16022299	0.93148571	0.56051427	261.60651	1.0903078	0.048150774	3.1465144	1.7557157	0.69044864	224.01562
0	O=C(OCC)C(C#N)=Cc1ccccc1	48.5	9	0.44444445	0.80000001	5	2.9166269	7.5061231	398	18	6	26	39.138134	1.5053129	11	6	0.23076923	6	26	2	7	0.26923078	17	1	8.4349184	7.1712084	4.6156707	3.6951406	0	201.22499	15	0	12	0	0	0	1	2	0	0	15	11.096012	8.3889055	7.2743869	5.0816817	0	0.56650949	4.9068904	66	2.3252144	1.1495088	-1.1495088	0.26461262	0.27071324	12.796158	49.074383	22.508045	0	0	0	14.708499	33.211121	61.274521	0	17.742489	0	13.566921	2.503756	0.86463904	0.56423378	0.07067579	0.13536097	0.43576619	0.064685188	196.60672	128.29881	16.070677	30.779177	99.087082	14.708499	1.149	-1.15	1.149	-1.15	0.2645779	0.2704348	0.86463904	0.56423378	0.07067579	0.13536097	0.43576619	0.064685188	196.60672	128.29881	16.070677	30.779177	99.087082	14.708499	0.2645779	0.2704348	13.066667	7.3024693	4.5714288	8.6901541	4.6987882	2.8622282	2.722213	31.158724	15.559277	5.9437623	2	0	0	0	11	31.30941	0	0	0	171.03447	17.212255	0	2.1566839	0	7.7454643	34.862103	68.587364	3.185575	3.185575	0	88.215919	17.643185	33.326015	5.6665001	34.862103	31.059357	0	22.972897	0	88.215919	46.314907	33.326015	50.09	0.71259236	227.38589	282.38443	2.2379999	4.8951683	-109.89674	-587.13818	-15.81296	-9.8930902	9.8930902	-0.88031	33.33741	3.9775877	-0.90853584	24.734785	0.003902174	-1.4276358	0.39110303	1.6069791	0.12670809	2.6230545	25.64332	4.9384894	-110.13477	-583.15833	-15.04669	-9.7695904	9.7695904	-0.84855998	0.58029693	2038.2307	3.1826267	4.9996538	-101.4304	-573.97125	-7.4238601	-9.97227	9.97227	-1.01827	443.63553	255.59108	188.04446	403.00333	40.632225	293.67416	216.25113	67.546623	77.423027	0.57612848	0.42387149	0.90841079	0.091589198	0.66197163	0.48745221	237.63838	0.97541463	0.069066532	3.3228199	1.366021	0.87325406	206.29688
0	O=C1C=Cc2ccccc2C=C1CC	49	7	0.42857143	0.75	4	2.5215614	7.3354659	280	23	6	26	31.086166	1.1956217	12	2	0.074074075	6	27	3	2	0.074074075	18	0	8.1568069	7.7485585	4.8301682	4.6260443	1	184.23799	14	0	13	0	0	0	0	1	0	0	15	9.9662552	8.9662552	6.8088617	6.2315116	0	0.61744827	4.9068904	70	2.0269275	0.75344074	-0.75344074	0.2417534	0.38173884	21.326929	29.857702	0	8.458519	0	0	0	39.836739	80.022194	0	0	0	13.566921	0	0.92973018	0.6910786	0.070269801	0.070269801	0.30892143	0	179.50209	133.42586	13.566921	13.566921	59.64315	0	0.75199997	-0.75300002	0.75199997	-0.75300002	0.24202128	0.38247013	0.92973018	0.67963946	0.070269801	0.070269801	0.32036054	0	179.50209	131.21732	13.566921	13.566921	61.851692	0	0.24202128	0.38247013	10.515555	4.6799998	2.3431952	7.16224	3.0825601	1.5039999	1.5770025	31.683516	14.076484	5.780138	1	0	0	0	12	13.566921	0	0	0	162.50203	8.458519	0	3.0759001	0	5.6876111	23.862217	0	6.37115	3.185575	0	88.215919	54.154774	33.326015	5.8751001	23.862217	0	0	9.5567245	0	107.08433	40.97398	33.326015	17.07	0.66909617	193.06902	275.35352	3.2579999	3.9840674	-93.176582	-526.16022	18.05596	-9.1083803	9.1083803	-0.77610999	47.951736	20.792292	-0.042033646	29.848076	0.004386098	-1.8520643	-0.74162692	2.9840555	0.97170085	-4.9354463	29.890108	3.3275995	-93.351967	-525.47498	12.18096	-9.1314497	9.1314497	-0.69332999	0.48760071	1417.5836	2.7738614	3.7685001	-87.485558	-516.06897	17.76808	-9.1988401	9.1988401	-0.87326998	395.71872	214.91222	177.20322	371.69168	24.027056	161.614	133.43402	37.709011	28.179972	0.54309338	0.44780093	0.93928248	0.060717508	0.40840623	0.33719409	217.74184	0.93314588	0.042476621	2.7458992	1.6413859	0.5659259	197.4375
0	BrCC(=O)c1ccccc1	49	6	0.5	1	3	2.3375406	6.3134742	121	11	6	17	25.835384	1.5197284	7	2	0.11764706	6	17	1	2	0.11764706	10	0	6.9660673	4.5938582	4.1070914	2.5142369	1	199.047	10	1	8	0	0	0	0	1	0	0	10	7.3973413	5.3973413	4.842535	3.5580783	0	0.72192812	4.321928	44	2.2869501	0.66090435	-0.66090435	0.26247057	0.44057286	10.739311	30.071911	0	8.458519	0	0	0	0	104.89937	0	0	0	13.566921	0	0.91911745	0.70626622	0.080882564	0.080882564	0.29373381	0	154.16911	118.46629	13.566921	13.566921	49.269741	0	0.65899998	-0.66000003	0.65899998	-0.66000003	0.26251897	0.44090909	0.91911745	0.70626622	0.080882564	0.080882564	0.29373381	0	154.16911	118.46629	13.566921	13.566921	49.269741	0	0.26251897	0.44090909	8.1000004	4	2.2857144	7.3404922	3.5813148	2.0262625	2.6288612	22.59955	9.9004488	4.5214429	1	0	0	0	8	13.566921	0	0	0	140.72803	8.458519	0	2.2642	0	5.6876111	0	18.737934	27.047791	0	0	88.215919	0	45.954094	4.4566498	23.862217	0	0	3.185575	0	88.215919	24.425547	45.954094	17.07	0.95744151	167.73604	207.89468	2.3929999	3.0486519	-77.789917	-332.61151	-7.5385199	-10.04767	10.04767	-0.64530998	26.681705	3.487473	0.34577581	19.351377	0.000859156	-1.7201889	0.46291301	1.5739515	0.20660695	1.8051317	19.0056	3.0405507	-77.669212	-331.41269	-8.3018904	-9.7817497	9.7817497	-0.70687002	0.51487136	1224.0216	2.4798005	2.8811903	-73.820503	-327.11627	-6.2313099	-10.08718	10.08718	-0.96034002	342.59882	142.90366	199.69518	314.49426	28.10457	94.173508	131.79881	56.791531	37.625313	0.41711658	0.58288342	0.91796654	0.08203347	0.27487981	0.38470307	180.36493	1.2481881	0.043784171	2.1919219	1.34068	0.45865238	159.46875
0	O=C(O)CCc1ccccc1	49	7	0.42857143	0.75	4	2.6487896	6.559793	174	10	6	21	28.490061	1.3566695	10	4	0.19047619	6	21	1	4	0.19047619	14	0	6.1564269	5.3009648	3.5455213	3.1177905	0	150.177	11	0	9	0	0	0	0	2	0	0	11	8.1044483	6.1044478	5.2876935	4.1329932	0	0.68403846	4.4594316	48	2.0736187	0.96386474	-0.96386474	0.26964459	0.3436788	25.762857	21.326929	0	0	10.324173	14.708499	0	10.909853	61.274521	0	0	0	13.566921	7.7675405	0.72007501	0.56458646	0.12879917	0.27992496	0.43541354	0.15112579	119.27416	93.518837	21.334461	46.367134	72.122459	25.032671	0.96499997	-0.96600002	0.96499997	-0.96600002	0.26943004	0.34265012	0.72007501	0.56458646	0.12879917	0.27992496	0.43541354	0.15112579	119.27416	93.518837	21.334461	46.367134	72.122459	25.032671	0.26943004	0.34265012	9.090909	4.7928996	3.7869823	6.5231295	3.3107662	2.5274951	1.9633234	24.111931	11.89007	4.3948345	2	0	0	2	8	0	0	0	0	112.868	14.708499	27.133842	1.70377	0	7.7454643	23.862217	25.385227	3.185575	18.868406	0	88.215919	18.868406	0	4.2398801	23.862217	0	25.385227	3.185575	0	125.95274	7.7454643	0	37.299999	0.70885509	165.6413	211.85852	1.7589999	4.3818951	-83.74691	-389.35077	-76.032822	-9.6933804	9.6933804	0.15479	18.158701	2.5088701	-1.4428979	17.383617	0.019257188	-4.1390777	0.09561158	1.832774	1.5089872	-3.6814296	18.826515	4.4267926	-83.98735	-386.88397	-70.147987	-9.5979099	9.5979099	-0.077579997	0.64282417	1205.7598	2.8335357	4.1748252	-78.409966	-381.53879	-74.77343	-9.7641201	9.7641201	0.042210001	351.27258	196.73369	154.53889	249.60481	101.66776	189.84801	149.28456	42.194798	40.563438	0.56005991	0.43994009	0.71057302	0.28942698	0.54045779	0.42498213	180.39536	0.96732366	0.065615922	2.5351729	1.2117929	0.64939988	155.25
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N(Cc1ccccc1)Cc1ccccc1	49	15	0.46666667	0.875	8	3.7244084	10.532425	5579	91	12	56	98.380112	1.7567878	14	13	0.22807017	12	57	1	13	0.22807017	44	0	19.968575	12.687716	10.801358	6.5284739	0	643.33698	42	0	23	0	17	0	1	1	0	0	43	32.794682	14.217332	18.715345	8.4881649	0	0.28107527	6.4262648	230	2.513037	4.4153376	-4.4153376	0.10425854	0.074439391	26.384649	59.715405	0	0	0	0	37.627407	4.4170794	122.54904	0	202.44681	0	13.566921	0	0.89030743	0.73489279	0.029069442	0.10969258	0.26510718	0.080623135	415.51297	342.97986	13.566921	51.194328	123.72746	37.627407	4.4169998	-4.4159999	4.4169998	-4.4159999	0.10414308	0.074501812	0.89030743	0.73489279	0.029069442	0.10969258	0.26510718	0.080623135	415.51297	342.97986	13.566921	51.194328	123.72746	37.627407	0.10414308	0.074501812	38.183884	12.654321	6.631948	30.792522	10.148444	5.2982016	7.4403858	61.186104	38.693897	10.871271	1	0	0	0	39	13.566921	0	0	0	430.22571	12.949531	0	8.7575998	0	28.911123	23.862217	0	6.37115	0	0	176.43184	0	291.20108	10.8232	23.862217	257.44623	20.528027	6.37115	0	213.311	5.2587838	0	20.309999	1.0995998	466.70731	585.06464	11.0782	4.797338	-516.55579	-4027.8818	-757.5329	-9.6001797	9.6001797	-1.02709	80.857475	9.767664	8.7291698	51.672016	0.029493021	4.1998649	1.0148053	6.2271976	1.093861	12.146301	42.942848	5.5780783	-512.39661	-3923.0796	-701.87683	-9.6225996	9.6225996	-1.66599	0.5356108	15684.483	4.9375992	4.5813332	-472.00021	-3887.8374	-808.73065	-9.7767696	9.7767696	-1.48443	699.85059	238.4874	461.36322	685.46783	14.382787	1053.3988	2037.38	222.87582	983.98114	0.34076899	0.65923101	0.9794488	0.020551223	1.5051767	2.911164	478.32227	1.4863031	0.083695754	4.7229915	1.6898493	1.3663719	432.84375
0	N1c2ccccc2CC1c1ccccc1	49	8	0.5	1	4	2.7873948	7.4974613	361	20	12	28	33.197254	1.1856161	13	1	0.033333335	12	30	0	1	0.033333335	18	0	8.4806099	7.9806094	5.3271856	4.7885108	0	195.265	15	0	14	0	0	0	1	0	0	0	17	10.087576	9.3804693	7.432653	6.6161566	0	0.61261392	5.0874629	80	1.5995756	0.86541677	-0.86541677	0.14827596	0.32401687	18.376284	42.653858	8.6190128	0	0	0	0	25.373297	98.03923	0	0	0	0.13689101	0	0.99929142	0.63949448	0.000708551	0.000708551	0.36050555	0	193.06169	123.54942	0.13689101	0.13689101	69.649155	0	0.86500001	-0.86400002	0.86500001	-0.86400002	0.14797688	0.32407406	0.99929142	0.63949448	0.000708551	0.000708551	0.36050555	0	193.06169	123.54942	0.13689101	0.13689101	69.649155	0	0.14797688	0.32407406	10.173011	4.47259	2.0978148	7.1968455	3.0776324	1.4109057	1.4766164	34.40831	14.871691	6.2428622	0	0	0	1	13	0	0	0	5.6825762	169.20158	6.6995511	0	3.49137	0	18.01075	0	0	6.37115	18.868406	0	158.78867	3.9819686	2.7567475	6.3062701	0	0	0	10.353119	20.767498	177.65706	0	0	12.03	0.66170615	193.19858	295.09323	3.368	1.4825988	-94.419533	-571.61084	60.586262	-8.0505104	8.0505104	0.30638	55.386829	13.115556	-0.062329911	29.496857	0.003327115	-0.29302192	-0.097851865	3.5511923	0.088471368	9.317749	29.559187	1.3447086	-94.536224	-568.42157	53.27306	-8.1573801	8.1573801	0.092600003	0.10405961	1741.5511	2.9864547	1.5381645	-87.616829	-559.21857	53.1577	-7.9537601	7.9537601	0.12279	420.28735	254.27296	166.0144	418.67456	1.612803	219.94612	143.43645	88.258568	76.509674	0.60499787	0.39500213	0.99616259	0.003837382	0.52332318	0.34128183	232.94484	0.92017967	0.13544334	2.9387167	1.2276902	1.081525	212.20312
0	[N-]=[N+]=Nc1ccccc1c1ccccc1	49	8	0.5	1	4	2.7413402	7.5227513	364	20	12	24	33.735336	1.4056391	9	2	0.079999998	12	25	2	3	0.12	11	0	8.0377932	6.6961522	4.6116405	3.9880338	1	195.22499	15	0	12	0	0	0	3	0	0	0	16	10.510225	8.0960121	7.4150147	5.7996597	0	0.59002918	5	72	1.9221773	0.6116181	-0.6116181	0.10197654	0.10091688	19.859055	38.388474	0	0	0	0	0	25.898033	119.71517	0	0	0	0	0	1	0.71427786	0	0	0.28572217	0	203.86073	145.6132	0	0	58.247528	0	0.611	-0.611	0.611	-0.611	0.101473	0.101473	1	0.71427786	0	0	0.28572217	0	203.86073	145.6132	0	0	58.247528	0	0.101473	0.101473	11.484375	5.915	2.9822485	7.0311842	3.4781659	1.6958803	1.6303749	30.421137	10.498863	6.0092039	2	0	0	0	11	30.901993	0	0	0	146.69353	19.859055	0	4.2954001	0	0	0	0	0	16.663008	0	212.02452	0	2.7567475	6.0683999	0	16.663008	46.864708	0	9.1278973	158.78867	0	0	24.719999	0.71268761	203.86073	273.92786	2.9219999	1.7771478	-98.762932	-558.24841	138.50864	-9.3038797	9.3038797	-0.26071	44.959164	0.92214626	0.43431947	30.721939	0.006689122	-0.11458545	-0.49975339	3.9395628	0.11864579	9.8685808	30.287621	1.5975235	-98.844391	-556.17224	124.74774	-9.1863298	9.1863298	-0.31029999	0.16408624	1428.2303	2.7047768	1.7150755	-88.619102	-541.7533	129.33997	-9.4806499	9.4806499	-0.32717001	405.73053	192.15546	213.57509	405.73053	0	117.40698	130.49438	21.41964	13.087399	0.47360361	0.52639639	1	0	0.28937182	0.32162818	223.94655	0.99731797	0.15661171	2.5835416	1.3988228	1.0224159	195.75
0	Oc1ccc(N=Nc2ccc(cc2)CCCC)cc1	49.200001	14	0.5	1	7	3.5032287	8.1310673	872	23	12	37	51.691124	1.3970574	18	7	0.18421052	12	38	1	8	0.21052632	25	0	11.081763	9.7401228	6.5742149	5.7033944	0	254.33299	19	0	16	0	0	0	2	1	0	0	20	13.501789	11.087576	9.2751884	7.3813415	0	0.5023343	5.321928	90	1.5618943	1.209149	-1.209149	0.17972414	0.2975902	38.388474	55.980709	0	0	10.324173	0	0	93.140587	51.958797	18.842079	0	0	0	7.7675405	0.93454576	0.62122846	0.028102294	0.06545426	0.37877157	0.03735197	258.31064	171.70901	7.7675405	18.091713	104.69336	10.324173	1.207	-1.209	1.207	-1.209	0.1797846	0.29776675	0.93454576	0.62122846	0.028102294	0.06545426	0.37877157	0.03735197	258.31064	171.70901	7.7675405	18.091713	104.69336	10.324173	0.1797846	0.29776675	15.39	8.3232002	5.4791913	11.081227	5.8735375	3.805994	3.4255793	43.164272	20.997726	7.830359	3	0	0	1	13	18.842079	0	0	0	205.51044	21.857622	13.566921	5.1501698	25.385227	0	0	0	3.185575	52.19442	0	141.14548	37.736813	44.082939	7.7336798	0	58.711243	0	8.4290028	5.513495	197.75069	0	33.326015	44.950001	0.67989618	276.40237	374.0762	5.2610002	1.3579253	-131.36826	-807.24506	29.71608	-9.0035696	9.0035696	-0.48427999	39.845482	1.8808632	-1.5991066	33.639942	0.025574701	-0.87417293	-0.040344041	3.3380704	0.088903189	1.001375	35.239048	1.2120475	-131.67017	-805.3587	12.60142	-8.86485	8.86485	-0.18588001	0.34083274	5362.1079	4.5916252	1.2248902	-120.99611	-791.80609	21.707581	-9.0127096	9.0127096	-0.41007	546.11835	331.80963	214.30875	497.03702	49.081364	400.4942	259.09927	117.50088	141.39494	0.60757822	0.39242178	0.91012686	0.08987312	0.73334688	0.47443795	308.93539	0.95389777	0.024758544	4.8606529	1.2293481	0.76481634	266.625
0	[S+2]([O-])([O-])(OCCOCc1ccccc1)c1ccc(C)cc1	49.5	14	0.5	1	7	3.5639384	8.4324636	1144	27	12	39	59.072037	1.5146676	18	8	0.2	12	40	0	8	0.2	28	0	12.675211	9.8174725	8.064002	5.0856042	0	306.38199	21	0	16	0	0	0	0	4	0	1	22	15.131546	11.217332	10.077317	6.9350882	0	0.46827638	5.4594316	102	1.5631868	1.6032077	-1.6032077	0.1855177	0.23412259	60.788033	85.352608	11.512783	0	0	4.1846013	0	47.674564	61.274521	0	0	32.016521	4.945097	2.503756	0.85930818	0.4783667	0.12720406	0.14069179	0.52163327	0.013487728	266.60251	148.41446	39.465378	43.649979	161.83801	4.1846013	1.605	-1.601	1.605	-1.601	0.18504673	0.23422861	0.85930818	0.4783667	0.12720406	0.14069179	0.52163327	0.013487728	266.60251	148.41446	39.465378	43.649979	161.83801	4.1846013	0.18504673	0.23422861	17.355371	8.5850182	5.9504132	14.778819	7.248178	4.9909005	5.1009293	46.270275	29.985725	8.4273987	4	0	0	0	16	39.465378	0	0	0	246.46201	11.512783	0	3.1835201	0	48.171688	28.12845	41.852516	6.37115	1.5507339	0	158.78867	0	54.252274	8.0619802	67.716988	0	1.5507339	6.37115	0	179.71492	41.852516	41.909164	52.599998	0.76343733	310.25247	401.31912	3.00174	5.4737144	-163.55957	-1028.4454	-115.76963	-9.5437002	9.5437002	-0.91055	37.531605	3.0184705	-1.4188763	33.899593	0.012732551	-9.4399748	0.10480564	2.8310413	0.8809523	-2.3350382	35.31847	6.4459314	-165.24619	-1017.609	36.343208	-9.4183702	9.4183702	-1.70434	1.6815145	6843.8662	4.7262764	5.463521	-153.19838	-1003.061	-105.67579	-9.6513996	9.6513996	-0.75817001	592.36621	374.45651	217.90968	522.76788	69.598328	601.00269	348.87338	156.54683	252.1293	0.63213688	0.36786312	0.88250792	0.11749207	1.0145797	0.58894885	337.80991	1.0571162	0.048252754	5.029696	1.2267585	1.1048486	289.82812
0	O(CC=C)C1(C#Cc2ccccc2)Cc2ccccc21	49.799999	10	0.5	1	5	3.1455853	8.3527203	844	27	12	36	41.406677	1.1501855	16	5	0.13157895	12	38	1	7	0.18421052	24	1	11.303071	10.894823	6.7544365	6.2616372	0	260.336	20	0	19	0	0	0	0	1	0	0	22	13.838653	13.131546	9.8392649	8.9857121	0	0.49991596	5.4594316	104	1.5565662	1.1865207	-1.1865207	0.13465737	0.29709104	19.440624	74.666695	0	0	0	0	0	28.926888	129.65622	22.301268	0	0	0	2.503756	0.99097729	0.66086894	0.009022692	0.009022692	0.33913103	0	274.9917	183.38814	2.503756	2.503756	94.107323	0	1.186	-1.186	1.186	-1.186	0.13490725	0.29763913	0.99097729	0.65291011	0.009022692	0.009022692	0.34708989	0	274.9917	181.1796	2.503756	2.503756	96.315865	0	0.13490725	0.29763913	14.917356	6.8400002	3.2766211	10.271152	4.6081052	2.1723971	2.3665276	44.910686	19.407312	8.2295647	1	0	0	0	19	2.503756	0	0	0	263.60297	0	0	4.003778	0	0	10.999887	54.987408	9.5567245	18.868406	0	176.43184	0	32.100792	8.1409998	10.999887	0	0	43.617874	0	195.30025	20.926258	32.100792	9.2299995	0.66090512	277.49545	393.90826	5.2849998	1.3912278	-128.71243	-846.85864	121.86912	-9.2465096	9.2465096	-0.11482	42.934177	8.1925526	0.5784266	32.700649	0.001221887	-1.9624571	-0.7630536	3.4196665	0.094724245	-0.61685705	32.122223	1.3558064	-128.92738	-843.17316	98.372261	-9.0964003	9.0964003	-0.18915001	0.31337658	3648.9221	3.7438221	1.2663637	-120.83391	-832.14655	113.22213	-9.3735704	9.3735704	-0.20472001	564.56921	327.09338	235.69919	559.45062	5.1186299	387.93277	279.53925	91.394203	108.39352	0.57936811	0.417485	0.99093354	0.009066434	0.68713057	0.49513721	317.58075	0.92656565	0.13097113	3.3145695	2.2789886	1.1995405	280.96875
0	CC1(C)CC(C)(c2ccccc21)c1ccccc1	50	8	0.5	1	4	2.7034385	8.0805683	527	32	12	38	37.924034	0.99800086	20	4	0.1	12	40	0	4	0.1	28	0	11.403259	11.403259	6.6951408	6.6951408	0	236.358	18	0	18	0	0	0	0	0	0	0	20	12.803119	12.803119	8.5394583	8.5394583	0	0.53921634	5.321928	102	1.8672614	0.84831691	-0.84831691	0.073162355	0.072780609	46.919247	38.388474	0	0	0	0	0	15.326932	166.53717	0	0	0	0	0	1	0.6807009	0	0	0.3192991	0	267.17181	181.86411	0	0	85.307716	0	0.85100001	-0.84600002	0.85100001	-0.84600002	0.072855465	0.073286049	1	0.6807009	0	0	0.3192991	0	267.17181	181.86411	0	0	85.307716	0	0.072855465	0.073286049	13.005	4.528616	2.0767982	9.7979765	3.3501041	1.5156424	1.8235691	45.015862	21.86414	7.6567888	0	0	0	0	18	0	0	0	0	252.93591	0	0	4.6739001	0	0	0	0	9.5567245	0	0	158.78867	18.868406	99.978043	7.6981001	0	0	0	9.5567245	0	177.65706	0	99.978043	0	0.62773883	267.17181	376.5228	6.9164	0.40062577	-111.86503	-823.26385	34.837769	-9.2167196	9.2167196	0.48252001	69.611801	7.9911137	-0.41201681	41.927631	0.014522405	3.4754295	0.25995943	6.4450183	0.029726693	12.973554	42.339649	0.028653098	-112.03832	-816.56128	46.99604	-9.1646204	9.1646204	0.21702	0.062002666	2058.1873	2.9509192	0.37884167	-105.85239	-810.49121	26.69986	-9.3995104	9.3995104	0.32758	464.16574	290.86948	173.29626	464.16574	0	247.52994	146.60864	117.57321	100.92129	0.62665004	0.37334996	1	0	0.53327918	0.31585407	288.36276	0.89784616	0.30988866	2.5528715	1.6592661	1.4211234	263.25
0	O=C(c1ccccc1)c1ccc(C)cc1	50	9	0.44444445	0.80000001	5	2.8773861	7.494626	378	20	12	27	32.059444	1.1873868	12	3	0.10714286	12	28	1	3	0.10714286	15	0	8.6044006	8.1961527	4.9361749	4.7320509	0	196.24899	15	0	14	0	0	0	0	1	0	0	16	10.673362	9.6733618	7.2708569	6.6935067	0	0.59002918	5	74	1.828325	0.88017344	-0.88017344	0.2194317	0.32567912	17.213238	38.388474	0	8.458519	0	0	0	18.747677	112.50268	0	0	0	13.566921	0	0.93504846	0.69331199	0.064951569	0.064951569	0.30668804	0	195.31058	144.81728	13.566921	13.566921	64.060234	0	0.87900001	-0.88099998	0.87900001	-0.88099998	0.21956769	0.32576618	0.93504846	0.69331199	0.064951569	0.064951569	0.30668804	0	195.31058	144.81728	13.566921	13.566921	64.060234	0	0.21956769	0.32576618	11.484375	5.3650794	2.9822485	7.5647187	3.4162567	1.846494	1.722868	33.443516	14.076484	6.243608	1	0	0	0	13	13.566921	0	0	0	178.31052	8.458519	0	3.2260201	0	5.6876111	0	0	33.418941	0	0	158.78867	0	33.326015	6.10535	23.862217	0	0	9.5567245	0	158.78867	5.6876111	33.326015	17.07	0.66778386	208.8775	293.88101	3.7190001	3.0396063	-98.741722	-562.87701	15.53518	-9.5041504	9.5041504	0.045559999	54.849228	2.174123	1.4267632	30.94792	0.007501895	-1.5503275	0.40526187	2.3486617	5.7972479	18.965759	29.521156	2.8444967	-98.905281	-560.2702	8.6796303	-9.47439	9.47439	-0.18127	0.51799417	1796.2739	3.0253983	2.8573711	-92.647827	-552.23755	8.4315996	-9.62609	9.62609	-0.04662	426.80072	223.78944	203.01129	391.07986	35.720882	196.71092	178.85295	20.778158	17.857979	0.52434176	0.47565824	0.91630548	0.083694518	0.4608964	0.41905493	234.61644	0.93223006	0.095985465	3.1160274	1.3673272	0.96539265	210.51562
0	[nH0]1ccc(C)c(c1)C=NN(C)C	50	7	0.42857143	0.75	4	2.6518269	6.8353572	213	13	6	25	34.706474	1.3882591	13	5	0.2	6	25	1	6	0.23999999	18	0	7.651042	6.309401	3.8183825	1.9493587	0	163.224	12	0	9	0	0	0	3	0	0	0	12	8.9746914	6.9831276	5.6983771	2.6354284	0	0.65002245	4.5849624	54	2.2271557	0.79189914	-0.79189914	0.10719094	0.33161956	120.56622	33.807461	0	0	0	0	0	33.211121	0	0	0	9.4210396	5.6825762	0	0.92548358	0.23836949	0.074516423	0.074516423	0.76163048	0	187.58481	48.314735	15.103616	15.103616	154.37369	0	0.79400003	-0.79299998	0.79400003	-0.79299998	0.1070529	0.33165196	0.92548358	0.23836949	0.074516423	0.074516423	0.76163048	0	187.58481	48.314735	15.103616	15.103616	154.37369	0	0.1070529	0.33165196	10.083333	4.8888888	3.515625	7.3753104	3.4625843	2.427237	2.1281362	27.80831	17.51169	4.9516077	2	0	0	0	9	15.103616	0	0	0	178.33147	0	0	1.28552	0	19.787321	17.214357	0	6.37115	82.457382	0	52.071899	0	33.326015	5.0254998	0	36.450329	0	6.37115	0	52.071899	0	116.33475	28.49	0.66880322	202.68842	244.05385	0.991	3.3576844	-84.57135	-453.12451	74.192253	-8.7714195	8.7714195	-0.13563	35.14257	3.842133	-0.30036536	24.704826	0.00065592	-0.96872532	0.89708573	1.7774974	0.036589097	3.9203706	25.005192	1.4861945	-84.782158	-451.81631	60.478851	-9.3238001	9.3238001	-0.59732997	0.31337622	1246.7417	2.7637341	1.9495982	-75.976501	-438.41663	59.13522	-9.1071701	9.1071701	-0.60562998	387.0434	327.00864	60.034779	366.94034	20.103056	259.64484	47.607578	266.97385	212.03728	0.84488875	0.15511122	0.94805992	0.051940057	0.67084169	0.12300321	211.08437	0.9168278	0.083389811	2.7567699	1.3993602	0.79608059	178.03125
0	O=C(OC1CC(C)CCC1C(C)C)C1(C)CCC(C)C1(C)C	50	9	0.44444445	0.80000001	5	3.03847	8.6505051	998	40	0	58	65.207039	1.1242592	36	11	0.18644068	0	59	1	11	0.18644068	58	0	15.738782	14.922285	9.3034887	8.6595373	1	308.50598	22	0	20	0	0	0	0	2	0	0	23	16.706743	14.999636	10.09206	8.6982126	0	0.4530769	5.523562	118	2.1091752	1.3493508	-1.3493508	0.19928189	0.23059928	149.28851	9.1703148	0	0	0	14.708499	0	53.552929	121.18738	0	0	0	13.566921	2.503756	0.9154368	0.52423722	0.044152841	0.084563218	0.47576275	0.040410373	333.19913	190.81099	16.070677	30.779177	173.16733	14.708499	1.35	-1.35	1.35	-1.35	0.19925927	0.23037037	0.9154368	0.52423722	0.044152841	0.084563218	0.47576275	0.040410373	333.19913	190.81099	16.070677	30.779177	173.16733	14.708499	0.19925927	0.23037037	18.340265	6.4814816	3.2986112	17.577	6.1986599	3.1498625	4.9524474	60.808548	42.22945	9.1765108	1	0	0	0	19	13.566921	0	0	0	302.19431	17.212255	0	5.4527998	0	7.7454643	41.330753	0	17.643185	0	0	0	94.342026	233.2821	9.1508999	34.862103	0	17.643185	6.4686494	0	94.342026	7.7454643	233.2821	26.299999	0.63409752	363.9783	486.52768	6.3860002	1.7150434	-160.46007	-1398.9749	-157.08031	-10.57735	10.57735	1.3588901	67.645279	13.491133	-0.27253756	38.377121	0.1074525	2.2500999	0.36184484	7.9651098	0.079948179	7.3426151	38.649658	1.7063906	-161.03055	-1375.7335	-100.9755	-11.05755	11.05755	1.0921	0.20844337	3859.3091	3.5369015	1.7084987	-152.42818	-1380.9387	-148.86996	-10.71393	10.71393	1.18717	567.44666	430.49777	136.9489	553.8136	13.633073	581.172	184.88101	293.54886	396.29095	0.75865769	0.24134234	0.97597468	0.024025295	1.0241878	0.32581216	390.54861	0.8831805	0.16016749	3.2525072	1.9925398	1.3016835	349.3125
0	O=C(C=C1Cc2ccccc21)c1ccccc1	50.099998	10	0.5	1	5	3.0781248	7.848321	554	22	12	29	33.8619	1.1676517	12	2	0.064516127	12	31	2	3	0.096774191	17	0	9.3888578	8.9806099	5.726615	5.522491	0	220.271	17	0	16	0	0	0	0	1	0	0	19	11.664926	10.664926	8.3433371	7.7659864	0	0.56150466	5.2479277	90	1.4747792	0.90445083	-0.90445083	0.20603143	0.31761986	10.739311	42.653858	0	8.458519	0	0	0	27.581837	110.29414	0	0	0	13.566921	0	0.9363935	0.7100175	0.063606493	0.063606493	0.28998247	0	199.72766	151.44289	13.566921	13.566921	61.851692	0	0.90399998	-0.90399998	0.90399998	-0.90399998	0.20575221	0.31747788	0.9363935	0.7100175	0.063606493	0.063606493	0.28998247	0	199.72766	151.44289	13.566921	13.566921	61.851692	0	0.20575221	0.31747788	12.055402	5.3254437	2.5599999	7.9409904	3.406234	1.5991392	1.5911101	36.963516	14.076484	6.9150057	1	0	0	0	15	13.566921	0	0	0	182.7276	8.458519	0	3.50897	0	5.6876111	0	0	33.418941	18.868406	0	179.61742	0	0	6.8895502	23.862217	0	0	9.5567245	3.185575	195.30025	5.6876111	0	17.07	0.68207693	213.29459	322.94156	3.8889999	2.3226333	-109.74257	-643.72522	79.32769	-9.2654104	9.2654104	-0.71491998	61.770058	21.166895	0.43514541	37.787579	0.00024219	-2.1298351	-0.45379677	3.2614083	0.93410242	0.007730698	37.352432	2.3277771	-109.90285	-638.33398	59.673538	-9.0872898	9.0872898	-0.67962003	0.47315767	2877.0884	3.6140816	2.2340879	-102.82931	-631.2926	65.844223	-9.3646498	9.3646498	-0.77201998	459.06723	239.81139	219.25584	442.10159	16.965643	216.78949	198.20728	20.555553	18.58222	0.5223884	0.4776116	0.96304321	0.036956772	0.47223911	0.43176091	253.79137	0.90962338	0.003894599	3.7388978	1.519456	0.23333237	242.15625
0	O=C(OC)[nH0]1c2ccccc2c(C)c1C	50.200001	7	0.42857143	0.75	4	2.5114875	7.5508218	328	25	9	28	41.480671	1.4814526	13	5	0.1724138	10	29	1	5	0.1724138	18	0	9.0731115	7.809401	4.8146672	3.3273504	0	203.241	15	0	12	0	0	0	1	2	0	0	16	10.999636	8.7151785	7.1639023	4.4711971	0	0.59002918	5	78	2.174521	1.0914674	-1.0914674	0.3405613	0.27555698	59.498066	36.557255	0	0	0	0	19.199511	51.958797	36.764713	0	0	13.566921	0	2.503756	0.83971667	0.4762311	0.07303226	0.16028333	0.5237689	0.087251067	184.77882	104.79419	16.070677	35.270187	115.25483	19.199511	1.0930001	-1.091	1.0930001	-1.091	0.34034768	0.27589369	0.83971667	0.4762311	0.07303226	0.16028333	0.5237689	0.087251067	184.77882	104.79419	16.070677	35.270187	115.25483	19.199511	0.34034768	0.27589369	11.484375	4.47259	1.8512397	8.2204742	3.1170719	1.262076	1.7082539	32.49231	19.065691	5.938642	1	0	0	0	9	13.566921	0	0	0	162.12639	35.102367	0	2.8726399	0	9.2157297	10.999887	0	5.9423227	35.383869	0	75.289841	0	90.514244	5.9215002	34.862103	1.8990928	0	5.9423227	4.7171016	70.572739	7.3166366	102.0359	31.23	0.71215093	220.04901	285.39035	2.9449999	2.2817366	-111.10777	-647.5769	-30.014021	-8.5218601	8.5218601	-0.13687	35.562546	6.2129641	-2.6707194	24.715254	0.006224884	-1.264536	-0.039601378	3.957428	0.13426748	0.71027648	27.385973	2.0025029	-111.41579	-644.47034	-42.946289	-8.5894899	8.5894899	-0.26424	0.19502032	1525.7314	2.7398918	2.245929	-102.8457	-633.2381	-53.330139	-8.5675402	8.5675402	-0.26563001	412.17389	282.22498	129.9489	380.60654	31.56735	308.47189	141.77425	152.27608	166.69765	0.68472308	0.31527689	0.92341256	0.076587461	0.74840236	0.34396708	231.79874	0.97324532	0.025534462	2.6184053	2.0114138	0.41840824	208.82812
0	Fc1ccc(cc1)C(=O)C=C(C)c1ccc(F)cc1	50.5	12	0.5	1	6	3.2803087	8.1684132	780	26	12	31	44.560535	1.4374366	12	4	0.125	12	32	2	5	0.15625	18	0	10.36033	9.1961527	5.8021731	5.2200847	0	258.267	19	0	16	0	2	0	0	1	0	0	20	13.828063	10.828063	9.0585508	7.3264999	0	0.5023343	5.321928	94	1.7430774	1.1127174	-1.1127174	0.16745384	0.25817138	15.004698	38.388474	18.041691	8.458519	0	0	0	108.94908	24.509808	0	0	23.817272	13.566921	0	0.85090244	0.68136513	0.14909755	0.14909755	0.31863487	0	213.35228	170.84308	37.384193	37.384193	79.893379	0	1.114	-1.113	1.114	-1.113	0.16696589	0.25786164	0.85090244	0.68136513	0.14909755	0.14909755	0.31863487	0	213.35228	170.84308	37.384193	37.384193	79.893379	0	0.16696589	0.25786164	15.39	7.1358023	4.5	10.411591	4.7119937	2.9154558	2.5820708	38.077515	16.482485	7.2261415	1	0	0	0	17	13.566921	0	0	0	220.16948	8.458519	0	4.7936001	0	5.6876111	0	0	30.233366	0	0	180.21626	0	63.246243	7.20755	23.862217	29.920227	0	6.37115	21.42761	158.78867	5.6876111	33.326015	17.07	0.75269693	250.73647	343.12213	4.415	1.0468477	-151.90735	-834.8205	-61.93858	-9.4917803	9.4917803	-0.76370001	56.907017	4.3632765	-0.91683525	38.319839	0.072745837	-3.517828	1.0569627	3.3252935	0.08337225	9.7689009	39.236671	0.71598113	-151.54729	-827.16479	-63.468182	-9.5183897	9.5183897	-0.84850001	0.097617343	4213.3257	4.0390391	0.95950717	-141.0851	-814.17706	-61.65834	-9.7192602	9.7192602	-0.83143002	478.33096	229.92351	248.40746	387.259	91.071953	256.1348	276.47751	18.483953	20.342716	0.48067871	0.51932132	0.8096047	0.19039527	0.53547609	0.5780046	272.01822	1.0628271	0.043308184	3.5073605	1.6325667	0.72990346	243
0	O=[N+]([O-])c1ccccc1C(C)C#N	50.5	6	0.5	1	3	2.4461732	7.1224508	238	18	6	21	35.709339	1.7004448	8	4	0.19047619	6	21	1	4	0.19047619	13	1	7.0976753	5.3867512	3.7944129	2.9820509	0	176.175	13	0	9	0	0	0	2	2	0	0	13	9.8449354	6.2675848	6.1639023	3.9687619	0	0.6193822	4.7004399	60	2.5913503	0.92506182	-0.92506182	0.29780135	0.27924824	27.259602	45.654469	0	0	0	6.6995511	0	18.747677	36.764713	0	17.742489	0	33.931049	0	0.78249091	0.57380188	0.18164417	0.21750909	0.42619815	0.035864923	146.16895	107.18593	33.931049	40.6306	79.613625	6.6995511	0.92699999	-0.92400002	0.92699999	-0.92400002	0.29665589	0.27922079	0.78249091	0.57380188	0.18164417	0.21750909	0.42619815	0.035864923	146.16895	107.18593	33.931049	40.6306	79.613625	6.6995511	0.29665589	0.27922079	11.076923	5.0242214	2.7210884	7.296	3.1797371	1.664	1.7845663	24.978344	10.661656	4.8291974	1	0	0	0	9	17.742489	0	0	0	121.38705	40.6306	0	2.221884	0	7.0856161	0	98.596107	3.185575	0	4.4107962	70.572739	0	36.082764	4.71244	7.0856161	31.059357	50.935009	24.198118	2.7567475	70.572739	0	33.326015	69.610001	0.7758947	186.79955	227.06044	1.957	6.1470618	-100.2956	-510.15607	54.986118	-10.62125	10.62125	-0.94003999	35.132687	5.8592291	-1.1210201	20.351543	0.001824461	-4.6389346	0.65891618	2.7632465	0.27647933	5.4979291	21.472563	6.2469878	-100.49175	-506.02484	68.214104	-10.45963	10.45963	-1.11303	1.3663319	1018.0536	2.4038823	6.3737144	-90.943024	-495.02795	48.432549	-10.74743	10.74743	-1.09438	356.79736	179.30542	177.49194	291.36642	65.430931	166.21613	164.00255	1.8134741	2.2135663	0.5025413	0.49745867	0.816616	0.183384	0.46585581	0.45965183	196.30537	1.0285714	0.18173274	2.080085	1.4583652	0.88674283	171.28125
0	[S+2]([O-])([O-])(OCC#N)c1ccc(C)cc1	50.5	9	0.44444445	0.80000001	5	2.832751	7.292419	318	18	6	23	42.228386	1.8360169	9	5	0.2173913	6	23	0	5	0.2173913	16	1	8.4132109	5.5165076	5.2995749	2.6749206	0	211.241	14	0	9	0	0	0	1	3	0	1	14	10.604448	6.3973413	6.5596786	3.7103434	0	0.59167278	4.8073549	66	2.3972075	1.0931442	-1.0931442	0.27210948	0.24863926	45.836739	52.312344	11.512783	0	0	4.1846013	0	45.466026	0	0	17.742489	32.016521	4.945097	0	0.80774283	0.46804842	0.17270446	0.19225715	0.53195155	0.019552695	172.87038	100.17014	36.96162	41.146221	113.84647	4.1846013	1.094	-1.0930001	1.094	-1.0930001	0.2714808	0.24885637	0.80774283	0.46804842	0.17270446	0.19225715	0.53195155	0.019552695	172.87038	100.17014	36.96162	41.146221	113.84647	4.1846013	0.2714808	0.24885637	12.071428	5.1855955	3.5918367	10.120332	4.2835793	2.9335532	3.0965176	28.247137	18.890863	5.4338293	4	0	0	0	9	54.704109	0	0	0	141.39355	11.512783	0	1.223904	0	48.171688	17.128563	68.587364	3.185575	1.5507339	0	70.572739	0	33.326015	4.99298	56.717102	31.059357	1.5507339	19.787321	0	70.572739	20.926258	41.909164	67.160004	0.8374086	214.0166	252.25558	1.0319999	6.0974503	-114.37724	-586.81256	-62.37513	-10.51918	10.51918	-1.05022	14.76151	2.133894	-2.5838099	16.08774	0.009165838	-6.6788554	-0.026742965	1.4087932	0.44471249	-4.8513403	18.671549	6.541266	-115.89561	-579.37561	87.124329	-10.50612	10.50612	-2.02806	1.609998	1758.5469	2.8852794	5.8978214	-105.49769	-565.59271	-56.784821	-10.50659	10.50659	-0.93808001	406.94812	230.40457	176.54355	337.49368	69.45443	252.06261	192.9621	53.861038	59.100517	0.56617677	0.43382323	0.82932854	0.17067146	0.6193974	0.47416878	223.98407	1.148439	0.10117558	2.838114	1.3515913	0.90275037	183.9375
0	O=C1C=C(c2ccccc21)c1ccccc1	50.799999	8	0.5	1	4	2.729423	7.7132759	409	24	12	26	30.388792	1.1687998	10	1	0.035714287	12	28	2	1	0.035714287	14	0	8.6817513	8.2735023	5.2695084	5.0653839	0	206.24399	16	0	15	0	0	0	0	1	0	0	18	10.957819	9.957819	7.8601732	7.2828231	0	0.58587331	5.1699252	86	1.7141757	0.84128666	-0.84128666	0.22255985	0.34143072	2.2085397	42.653858	0	8.458519	0	0	0	18.880524	110.29414	0	0	0	13.566921	0	0.93080306	0.72804123	0.069196917	0.069196917	0.2719588	0	182.49557	142.74158	13.566921	13.566921	53.320919	0	0.83999997	-0.83899999	0.83999997	-0.83899999	0.22261904	0.34207389	0.93080306	0.72804123	0.069196917	0.069196917	0.2719588	0	182.49557	142.74158	13.566921	13.566921	53.320919	0	0.22261904	0.34207389	11.111111	4.704	2.0799999	7.1068339	2.9084978	1.2535039	1.2918882	33.86993	11.89007	6.4461298	1	0	0	0	14	13.566921	0	0	0	166.9191	8.458519	0	3.1318901	0	5.6876111	0	3.185575	33.418941	0	0	176.43184	0	0	6.3231502	23.862217	0	3.185575	9.5567245	0	176.43184	5.6876111	0	17.07	0.69090599	196.0625	298.51239	3.8010001	3.4269314	-103.04577	-594.26868	53.834049	-9.3506498	9.3506498	-1.0321	50.781528	13.301797	0.034573805	27.544037	0.00015493	-1.7973353	-0.68076408	2.6690869	0.7387169	7.9472151	27.509464	3.2292993	-103.16788	-592.10626	38.241482	-9.1936102	9.1936102	-0.95902997	0.51847214	1840.8459	2.9875698	3.1513555	-96.398033	-582.37384	42.861511	-9.4621296	9.4621296	-1.08254	429.66797	220.76366	208.90431	394.25726	35.410694	185.44147	175.27072	11.859342	10.170752	0.51380056	0.48619941	0.91758591	0.082414091	0.43159249	0.40792131	233.05489	0.95297205	0.11238322	2.8885891	1.4399626	0.96835923	216.42188
0	O=C1Cc2c1cc(C)c(OC)c2C	51	7	0.42857143	0.75	4	2.4301844	7.1164784	226	20	6	25	33.023106	1.3209243	12	4	0.15384616	6	26	1	4	0.15384616	19	0	8.1009541	7.2844572	4.3509536	3.534457	0	176.215	13	0	11	0	0	0	0	2	0	0	14	9.5854216	7.878315	6.1470656	4.4543605	0	0.64772749	4.8073549	70	2.0877032	0.81851816	-0.81851816	0.20494325	0.42440054	70.030602	25.520063	0	8.458519	0	0	0	56.375877	0	0	0	0	13.566921	2.503756	0.90892518	0.41056502	0.091074832	0.091074832	0.58943498	0	160.38506	72.446556	16.070677	16.070677	104.00918	0	0.81999999	-0.81900001	0.81999999	-0.81900001	0.20487805	0.42368743	0.90892518	0.41056502	0.091074832	0.091074832	0.58943498	0	160.38506	72.446556	16.070677	16.070677	104.00918	0	0.20487805	0.42368743	9.5510206	3.2925169	1.3333334	7.2521281	2.4367299	0.96540564	1.3593444	28.965515	15.992484	5.0967531	1	0	0	0	9	13.566921	0	0	0	134.92648	19.420795	0	2.0508101	10.999887	5.6876111	0	0	36.604515	54.252274	0	17.643185	0	71.895454	5.0502501	23.862217	10.999887	0	17.985727	0	36.511589	5.6876111	102.0359	26.299999	0.7078045	176.45573	248.95998	2.122	3.1736233	-95.937004	-517.09509	-14.8525	-9.4172401	9.4172401	-0.46893999	51.771973	20.443365	-0.41038987	21.664005	0.045411728	-2.9547579	-2.4539354	3.7646611	0.040008061	8.3084669	22.074394	2.6620064	-96.247169	-514.41547	-37.07394	-9.46558	9.46558	-0.63981003	0.51106322	1155.0121	2.5601878	2.8135989	-89.947189	-507.27689	-31.17771	-9.4969101	9.4969101	-0.50199997	375.96222	259.68411	116.27808	329.3204	46.641811	212.94098	95.23175	143.40604	117.70923	0.69071871	0.30928132	0.87594014	0.12405984	0.56638932	0.25330138	209.26617	0.97138327	0.091312818	2.2055056	1.8183273	0.66645992	181.40625
0	O=C(OC)CCc1cccc(c1)CCC(=O)OC	51	12	0.5	1	6	3.33393	8.006197	725	21	6	36	49.75568	1.3821023	18	10	0.27777779	6	36	2	10	0.27777779	28	0	10.770822	9.1378279	5.8685741	4.2355809	1	250.29399	18	0	14	0	0	0	0	4	0	0	18	13.380469	9.9662552	8.6513968	5.2659864	0	0.50325835	5.1699252	80	2.2012722	1.5312775	-1.5312775	0.17124175	0.20800574	101.52103	42.653858	0	0	0	29.416998	0	21.819706	49.019615	0	0	0	27.133842	5.0075121	0.77742422	0.37234595	0.1162131	0.22257577	0.62765402	0.10636268	215.01421	102.98067	32.141354	61.558353	173.59189	29.416998	1.5319999	-1.534	1.5319999	-1.534	0.17101827	0.20795307	0.77742422	0.37234595	0.1162131	0.22257577	0.62765402	0.10636268	215.01421	102.98067	32.141354	61.558353	173.59189	29.416998	0.17101827	0.20795307	16.055555	8.9917355	6.6666665	12.515496	6.8981147	5.0541644	4.7962961	39.850273	25.425726	7.0158143	2	0	0	0	12	27.133842	0	0	0	202.20189	34.424511	0	1.89774	0	15.490929	69.724205	0	6.37115	108.50455	0	70.572739	37.736813	0	6.7115998	69.724205	0	0	6.37115	0	146.04636	15.490929	70.767738	52.599998	0.7192691	276.57257	347.9838	2.177	3.4795177	-144.1069	-838.62665	-172.80763	-9.6560097	9.6560097	0.11498	30.381695	3.1985471	-3.6155751	24.358265	0.033577483	-0.77965021	0.14856762	2.2989323	0.1140683	0.34380475	27.973841	3.6587651	-144.5963	-832.15332	-160.01143	-9.5913801	9.5913801	-0.14203	0.33697587	4552.4624	4.2647929	3.4963903	-134.93866	-825.7583	-164.09657	-9.7580996	9.7580996	-0.00337	528.11139	389.14529	138.96609	437.74716	90.364212	596.17059	213.17398	250.1792	382.99658	0.73686212	0.26313785	0.82889175	0.17110825	1.1288729	0.40365347	300.27078	0.98226732	0.032082994	4.2155933	1.4853171	0.75508553	254.8125
0	O=C(OCCC(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1	51	14	0.5	1	7	3.5816307	9.2239761	2052	37	18	47	62.58519	1.3315997	20	9	0.18367347	18	49	2	9	0.18367347	29	0	14.784811	13.151818	8.7698479	7.4289742	0	360.409	27	0	23	0	0	0	0	4	0	0	29	18.89913	15.484917	13.237184	10.357738	0	0.40063059	5.8579812	132	1.4671735	2.0110877	-2.0110877	0.1463744	0.15480925	21.649164	96.633171	0	0	0	29.416998	0	51.228157	134.80394	0	0	0	27.133842	5.0075121	0.83174932	0.5963096	0.08784844	0.16825069	0.4036904	0.080402263	304.31442	218.17345	32.141354	61.558353	147.69933	29.416998	2.0139999	-2.01	2.0139999	-2.01	0.14597815	0.15472637	0.83174932	0.5963096	0.08784844	0.16825069	0.4036904	0.080402263	304.31442	218.17345	32.141354	61.558353	147.69933	29.416998	0.14597815	0.15472637	21.702734	11.869978	7.0775046	15.213118	8.1972256	4.8334851	4.6187167	57.023861	27.612141	10.606797	2	0	0	0	21	27.133842	0	0	0	290.07852	34.424511	0	4.9273	0	15.490929	21.999775	20.926258	57.281158	0	0	264.64777	25.337055	0	10.2493	69.724205	0	0	16.025373	0	283.51617	36.417187	0	52.599998	0.71418464	365.87277	504.64401	5.7550001	3.8639588	-195.17711	-1412.3875	-88.875427	-9.6291704	9.6291704	-0.37334999	74.641953	8.9003963	-0.3487711	59.291107	0.008423735	-0.56206203	1.0342836	4.7610459	0.31249982	0.64669579	59.639877	3.8936214	-195.58313	-1398.3912	-73.701576	-9.4478302	9.4478302	-0.48741999	0.34634063	8141.1147	4.7527409	3.7503285	-182.4133	-1391.1564	-80.292603	-9.7380505	9.7380505	-0.45651001	672.84033	379.38391	293.45642	604.0451	68.795204	764.07922	589.84741	85.927498	174.2318	0.56385428	0.43614569	0.89775401	0.10224596	1.1356026	0.87665284	398.2836	0.99337536	0.072671324	4.3730426	2.2793095	1.1788682	362.8125
0	O=C1Cc2cc(OC)ccc21	51.5	7	0.42857143	0.75	4	2.4408393	6.5839596	152	13	6	19	26.181297	1.3779631	8	2	0.1	6	20	1	2	0.1	13	0	6.2556543	5.4391575	3.5116372	2.6951406	0	148.161	11	0	9	0	0	0	0	2	0	0	12	7.8449349	6.1378284	5.3088617	3.6161563	0	0.71860999	4.5849624	58	1.9067109	0.77360839	-0.77360839	0.21680792	0.44971475	44.438282	34.050835	0	8.458519	0	0	0	38.973251	0	0	0	0	13.566921	2.503756	0.88681948	0.38765633	0.1131805	0.1131805	0.61234367	0	125.92089	55.04393	16.070677	16.070677	86.947639	0	0.773	-0.77399999	0.773	-0.77399999	0.21733506	0.44961241	0.88681948	0.38765633	0.1131805	0.1131805	0.61234367	0	125.92089	55.04393	16.070677	16.070677	86.947639	0	0.21733506	0.44961241	7.6388888	2.8027682	1.2098299	5.4812407	1.9360536	0.80746067	0.96472508	22.778343	11.619656	4.1942191	1	0	0	0	7	13.566921	0	0	0	103.30949	19.420795	0	1.43397	10.999887	5.6876111	0	0	30.233366	54.252274	0	52.929554	0	5.2434282	4.10285	23.862217	10.999887	0	11.614578	0	71.797958	5.6876111	35.383869	26.299999	0.74042881	141.99156	200.10162	1.5319999	3.3652525	-82.427528	-379.78217	-4.21384	-9.3247099	9.3247099	-0.32710999	43.523769	24.554951	-0.59214127	18.859856	0.000062	-3.2755413	-2.6629121	3.0711889	0.018397197	-0.29937696	19.451996	3.2433071	-82.675934	-378.84555	-26.081909	-9.1788597	9.1788597	-0.43375	0.36370865	913.62476	2.4832304	3.066381	-76.97213	-371.66901	-17.30327	-9.3740101	9.3740101	-0.37347999	335.87225	230.76868	105.10359	287.96219	47.910088	178.38419	81.350182	125.66508	97.034004	0.68707275	0.31292728	0.85735625	0.14264378	0.53110725	0.24220571	169.04561	1.0034184	0.027173527	2.5033715	1.2792834	0.41266564	147.65625
0	OC1(CC)c2ccccc2C1C	51.5	6	0.5	1	3	2.2885394	6.885026	178	18	6	26	30.854715	1.1867199	14	4	0.14814815	6	27	0	4	0.14814815	21	0	7.5410719	7.0938582	4.5163178	4.2927108	0	162.23199	12	0	11	0	0	0	0	1	0	0	13	8.7675848	7.7675848	5.698524	5.198524	0	0.68129086	4.7004399	66	2.1169858	0.80713302	-0.80713302	0.26097476	0.47496679	38.388474	17.061544	0	0	10.324173	0	0	13.118393	86.514969	0	0	0	0	7.7675405	0.89552939	0.62018681	0.04485368	0.10447064	0.37981322	0.059616961	155.08337	107.4009	7.7675405	18.091713	65.774193	10.324173	0.80800003	-0.80599999	0.80800003	-0.80599999	0.26113862	0.47518611	0.89552939	0.62018681	0.04485368	0.10447064	0.37981322	0.059616961	155.08337	107.4009	7.7675405	18.091713	65.774193	10.324173	0.26113862	0.47518611	8.5917158	2.75	1	6.9343848	2.1719646	0.77641004	1.2551032	29.497103	15.304898	4.9491234	1	0	0	1	11	0	0	0	0	144.48499	0	13.566921	2.7128	25.385227	0	0	0	6.37115	0	4.4107962	70.572739	18.868406	66.652031	4.9161801	0	25.385227	0	10.781946	0	89.441139	0	66.652031	20.23	0.66044086	173.17509	245.64197	2.802	1.2353319	-83.276207	-471.01434	-1.13447	-9.3688698	9.3688698	0.43134001	27.24301	7.3861899	0.014558515	19.003222	0.000972671	0.85281914	-0.32582378	2.4394829	0.053049192	-1.2610348	18.988665	1.3346568	-83.538727	-467.15512	-15.29563	-9.3359499	9.3359499	0.15624	0.32646692	925.75873	2.3888047	1.2002454	-78.576752	-462.43198	-9.2792997	-9.5169001	9.5169001	0.28362	374.58459	246.98784	127.59675	343.2298	31.354801	199.56618	102.84298	119.39109	96.723198	0.65936464	0.34063533	0.91629446	0.08370553	0.53276664	0.27455208	207.53783	0.90482336	0.16233805	2.240828	1.5542177	0.90285641	179.29688
0	O=C(O)CC=C1C(O)C2(C)CCC1C2(C)C	51.5	7	0.42857143	0.75	4	2.6790473	7.7067614	405	28	0	36	46.818134	1.3005037	20	7	0.1891892	0	37	2	8	0.21621622	35	0	10.156047	8.8533716	5.9029088	5.216979	0	224.29999	16	0	13	0	0	0	0	3	0	0	17	12.137828	9.1378279	7.3043661	5.5723152	0	0.56510133	5.0874629	90	2.1384618	1.3911279	-1.3911279	0.18931945	0.27814242	68.246178	22.137014	0	0	20.648346	14.708499	0	19.611166	68.49794	0	0	0	13.566921	15.535081	0.73468393	0.48244724	0.11978541	0.2653161	0.51755279	0.14553069	178.49229	117.21111	29.102001	64.458847	125.74004	35.356846	1.3940001	-1.392	1.3940001	-1.392	0.1886657	0.27801725	0.73468393	0.48244724	0.11978541	0.2653161	0.51755279	0.14553069	178.49229	117.21111	29.102001	64.458847	125.74004	35.356846	0.1886657	0.27801725	12.456747	3.75	1.5925	11.139965	3.3269761	1.4044262	2.3163998	38.621861	22.82214	6.1020794	3	0	0	3	12	0	0	0	0	164.33493	14.708499	40.700764	2.2045	25.385227	7.7454643	30.330866	25.385227	4.4107962	3.185575	0	17.643185	56.605217	99.978043	6.0954599	23.862217	25.385227	29.796022	9.6542244	0	74.248398	7.7454643	99.978043	57.529999	0.70979941	242.95114	316.00476	1.882	5.5231304	-125.83381	-823.25433	-131.49072	-9.8308697	9.8308697	0.75739002	53.288017	24.937428	-0.39010239	24.713623	0.034340341	-6.9469099	-0.41966388	5.1873965	0.35773021	-1.165107	25.103725	5.11619	-126.29118	-814.29486	-111.6777	-10.01193	10.01193	0.48668	1.0093708	1854.4005	2.8753264	5.1633863	-118.41766	-810.85754	-139.09111	-9.9976997	9.9976997	0.62165999	427.29941	301.65308	125.64634	299.07675	128.22266	420.50436	174.8997	176.00673	245.60466	0.70595247	0.29404753	0.69992316	0.30007687	0.98409772	0.40931419	260.27026	0.97914189	0.30860406	2.3952835	1.4040929	1.3306313	229.07812
0	O=C(OC)[nH0]1[nH0]c(C)cc1C	51.5	6	0.5	1	3	2.3342371	6.6134276	151	13	5	21	35.367901	1.6841857	10	5	0.23809524	5	21	1	5	0.23809524	15	0	6.7882738	5.0773501	3.2646673	1.5773503	0	154.16899	11	0	7	0	0	0	2	2	0	0	11	8.4307213	5.4391575	5.1470656	1.9711971	0	0.68403846	4.4594316	52	2.4883201	0.94350004	-0.94350004	0.41085255	0.31768078	57.289524	23.761095	0	0	0	0	19.199511	49.750259	0	0	9.4210396	13.566921	2.503756	0	0.79902124	0.42874849	0.09157493	0.20097877	0.57125151	0.10940384	140.22192	75.241974	16.070677	35.270187	100.25013	19.199511	0.94199997	-0.94400001	0.94199997	-0.94400001	0.41188958	0.31779662	0.79902124	0.42874849	0.09157493	0.20097877	0.57125151	0.10940384	140.22192	75.241974	16.070677	35.270187	100.25013	19.199511	0.41188958	0.31779662	9.090909	3.5999999	1.9753087	6.6297121	2.5323665	1.3449712	1.5262601	22.791929	15.78607	4.138351	2	0	0	0	4	22.987961	0	0	0	110.28382	35.102367	0	1.11444	0	25.756214	10.999887	0	5.513495	35.383869	0	17.643185	0	90.514244	3.9504001	34.862103	18.439579	0	5.513495	0	17.643185	7.3166366	102.0359	44.119999	0.7576412	175.49211	203.4855	1.006	3.5682609	-90.488564	-434.85495	-13.84273	-9.73071	9.73071	-0.01447	17.620972	5.7529082	-0.62068039	9.9339294	0.002540741	-2.3124654	0.77166122	1.4384621	0.99826258	-0.27853024	10.55461	3.5588007	-90.848625	-434.31586	-49.730068	-9.8567696	9.8567696	-0.091499999	0.50963771	881.45233	2.3911173	3.6962008	-82.156792	-421.86438	-43.80109	-9.77528	9.77528	-0.27849999	353.50027	251.04521	102.45506	307.44464	46.055637	236.48459	96.717583	148.59015	139.767	0.71016979	0.28983024	0.86971539	0.13028459	0.66897994	0.27359974	185.68967	1.0236348	0.032858964	2.6294217	1.4451548	0.47663638	150.60938
0	O=C(OC1CCCc2c(C)ccc(C)c21)C	52	7	0.42857143	0.75	4	2.6538036	7.7310624	405	25	6	34	42.612118	1.2532976	18	5	0.14285715	6	35	1	5	0.14285715	28	0	10.169868	9.3533716	5.8551111	5.2111602	1	218.29599	16	0	14	0	0	0	0	2	0	0	17	11.706742	9.9996357	7.5922241	6.1983771	0	0.56510133	5.0874629	82	2.0943348	1.0047932	-1.0047932	0.2583636	0.3058736	82.72847	17.701086	0	0	0	14.708499	0	72.433456	24.509808	0	0	0	13.566921	2.503756	0.86509353	0.49534497	0.070438467	0.13490646	0.50465506	0.064467989	197.37282	113.01394	16.070677	30.779177	115.13805	14.708499	1.0039999	-1.0039999	1.0039999	-1.0039999	0.25896415	0.30577689	0.86509353	0.49534497	0.070438467	0.13490646	0.50465506	0.064467989	197.37282	113.01394	16.070677	30.779177	115.13805	14.708499	0.25896415	0.30577689	12.456747	5.1041665	2.6514049	10.003442	4.0340548	2.0705128	2.5221519	38.246273	22.551725	6.4775977	1	0	0	0	13	13.566921	0	0	0	184.5605	17.212255	0	3.3394101	0	7.7454643	34.862103	0	12.7423	18.868406	0	35.286369	44.20546	99.978043	6.3471999	34.862103	0	0	19.210949	0	91.891586	7.7454643	99.978043	26.299999	0.67741716	228.15199	322.2475	3.4760001	4.4308348	-116.29768	-750.72253	-82.109154	-9.0433502	9.0433502	0.36199	45.802116	11.460741	-1.397784	32.519608	0.050460931	-1.3963332	0.26352361	4.8916779	0.078025028	-3.3838978	33.917393	3.9080074	-116.63246	-742.44281	-68.681221	-9.2669201	9.2669201	-0.03272	0.79131711	1858.2111	2.9175925	4.1850266	-109.46798	-737.9953	-82.939461	-9.1363697	9.1363697	0.27228999	434.59128	295.57233	139.01895	388.02066	46.570633	296.75461	139.57503	156.55338	157.17958	0.68011564	0.31988436	0.89284039	0.10715961	0.68283612	0.32116389	257.67526	0.92898089	0.10790031	2.5685217	1.8782744	0.84371275	234.98438
0	c1ccc(cc1)CC(c1ccccc1)c1ccccc1	52	9	0.44444445	0.80000001	5	2.9927657	8.3763571	802	27	18	38	37.924034	0.99800086	18	4	0.1	18	40	0	4	0.1	22	0	11.444711	11.444711	7.0712028	7.0712028	0	258.36398	20	0	20	0	0	0	0	0	0	0	22	13.62311	13.62311	9.9326534	9.9326534	0	0.49991596	5.4594316	100	1.6173334	1.0457908	-1.0457908	0.059330724	0.059038293	12.796158	63.980789	0	0	0	0	0	15.326932	183.82356	0	0	0	0	0	1	0.72174948	0	0	0.27825052	0	275.92743	199.1505	0	0	76.776947	0	1.0470001	-1.0470001	1.0470001	-1.0470001	0.059216809	0.059216809	1	0.72174948	0	0	0.27825052	0	275.92743	199.1505	0	0	76.776947	0	0.059216809	0.059216809	14.917356	7.8520408	4.25	10.127338	5.2112565	2.7740386	2.638808	47.202274	19.677727	8.6019306	0	0	0	0	20	0	0	0	0	261.77008	0	0	5.0611701	0	0	0	0	9.5567245	18.868406	4.4107962	264.64777	0	0	8.4872999	0	0	0	13.967521	0	283.51617	0	0	0	0.63374829	275.92743	407.67606	6.0288	0.051195703	-121.73991	-875.22223	67.58696	-9.2786999	9.2786999	0.36293	59.044018	2.6301808	0.5781517	47.858643	0.005015568	0.099098884	0.057980075	6.1944122	0.30080003	2.297785	47.280491	0.10026465	-121.84959	-867.1864	75.526711	-9.1774597	9.1774597	0.15944999	0.015673742	2962.2515	3.3860624	0.058266629	-114.7324	-860.78687	69.061287	-9.42803	9.42803	0.20473	522.63171	297.43399	225.19774	522.63171	0	311.41339	235.78204	72.236259	75.631363	0.56910819	0.43089181	1	0	0.59585625	0.45114374	317.95813	0.89404142	0.1865263	2.8671	2.01056	1.2382629	288.98438
0	O=C1Cc2cc(C)ccc21	52.5	6	0.5	1	3	2.226959	6.3159904	112	11	6	18	22.529325	1.2516291	8	1	0.052631579	6	19	1	1	0.052631579	12	0	5.8474059	5.4391575	3.3992648	3.1951406	0	132.162	10	0	9	0	0	0	0	1	0	0	11	7.1378284	6.1378284	4.7708569	4.1935067	0	0.76016748	4.4594316	54	1.9696565	0.57420808	-0.57420808	0.29209211	0.50800562	32.236782	12.796158	0	8.458519	0	0	0	20.956217	38.973251	0	0	0	13.566921	0	0.89316362	0.57876712	0.10683637	0.10683637	0.42123291	0	113.42093	73.496391	13.566921	13.566921	53.491459	0	0.57300001	-0.57499999	0.57300001	-0.57499999	0.29319373	0.50782609	0.89316362	0.57876712	0.10683637	0.10683637	0.42123291	0	113.42093	73.496391	13.566921	13.566921	53.491459	0	0.29319373	0.50782609	6.6942148	2.25	1.0158731	4.6241279	1.4814855	0.64282876	0.68505788	21.976343	9.7036562	4.0031233	1	0	0	0	8	13.566921	0	0	0	99.268044	8.458519	0	1.73379	0	5.6876111	0	0	33.418941	18.868406	0	52.929554	0	33.326015	3.92135	23.862217	0	0	9.5567245	0	71.797958	5.6876111	33.326015	17.07	0.69764483	126.98785	189.44023	1.874	3.3637292	-68.550034	-314.3876	26.71545	-9.5608196	9.5608196	-0.38304001	34.221405	18.688923	-0.24717711	15.883339	0.0000453	-2.0160239	-3.0532393	3.0951221	0.062566444	-0.39278573	16.130516	2.9285731	-68.719604	-313.74796	5.9770198	-9.5616503	9.5616503	-0.52960998	0.5739432	669.3241	2.250427	3.0595205	-64.258041	-307.38635	11.97676	-9.6233702	9.6233702	-0.43643001	322.73685	198.38081	124.35605	284.94165	37.795193	113.6722	71.50473	74.024765	42.167477	0.61468285	0.38531715	0.8828916	0.11710839	0.35221326	0.22155736	159.21262	0.93794274	0.036020067	2.2180645	1.3627081	0.42096543	140.90625
0	OC(c1ccccc1)c1cccc(C)c1	52.5	8	0.5	1	4	2.8027289	7.5080318	370	20	12	29	34.275513	1.1819142	14	4	0.13333334	12	30	0	4	0.13333334	18	0	8.7207165	8.2735023	5.0675998	4.809401	0	198.265	15	0	14	0	0	0	0	1	0	0	16	10.673362	9.6733618	7.2708569	6.6935067	0	0.59002918	5	74	1.8632858	1.0264105	-1.0264105	0.20526873	0.37268576	12.796158	42.653858	4.9049287	0	10.324173	0	0	23.164757	112.50268	0	0	0	0	7.7675405	0.91550434	0.6698997	0.036277577	0.084495664	0.33010027	0.04821809	196.02238	143.43497	7.7675405	18.091713	70.679123	10.324173	1.027	-1.028	1.027	-1.028	0.20545277	0.3725681	0.91550434	0.6698997	0.036277577	0.084495664	0.33010027	0.04821809	196.02238	143.43497	7.7675405	18.091713	70.679123	10.324173	0.20545277	0.3725681	11.484375	5.3650794	2.9822485	8.1245642	3.6917632	2.0057402	1.9995978	34.777103	15.304898	6.2920823	1	0	0	1	14	0	0	0	0	186.76904	0	13.566921	3.17222	25.385227	0	0	0	9.5567245	0	0	158.78867	6.4686494	33.326015	6.1793799	0	25.385227	0	16.025373	0	158.78867	0	33.326015	20.23	0.65819699	214.11409	301.2244	3.628	1.5313631	-99.965126	-594.90863	-5.2429099	-9.2117901	9.2117901	0.20914	41.265762	1.0940003	0.63276303	34.350082	0.003820329	-0.94986248	0.084332772	3.7456961	0.37443534	1.987832	33.717319	1.7229477	-100.15445	-590.67828	-2.2821901	-9.1992998	9.1992998	0.00407	0.31266236	1727.4772	2.9517741	1.5208334	-93.999092	-584.11523	-2.9976399	-9.3188601	9.3188601	0.063210003	427.65546	251.81322	175.84224	388.69846	38.957012	258.61218	180.76582	75.970985	77.846359	0.58882266	0.41117734	0.90890563	0.09109439	0.60472089	0.4226903	241.45949	0.93617821	0.15471385	2.8599057	1.4559293	1.1249062	211.78125
0	O=C(OC1CC(C)CCC1C(C)C)C(c1ccccc1)c1ccccc1	52.5	10	0.5	1	5	3.2346129	9.1483192	1613	40	12	56	65.966057	1.1779653	30	9	0.15517241	12	58	1	9	0.15517241	45	0	16.09807	15.281574	9.8630533	9.2191029	1	350.50198	26	0	24	0	0	0	0	2	0	0	28	18.518297	16.81119	12.558551	11.164703	0	0.41210872	5.8073549	132	1.695825	1.6374452	-1.6374452	0.16751316	0.18985653	81.042336	51.824173	0	0	0	14.708499	0	21.819706	187.49338	0	0	0	13.566921	2.503756	0.91747296	0.60431284	0.043089688	0.082527019	0.39568719	0.039437331	342.1796	225.38377	16.070677	30.779177	147.57501	14.708499	1.636	-1.637	1.636	-1.637	0.16748166	0.18998167	0.91747296	0.60431284	0.043089688	0.082527019	0.39568719	0.039437331	342.1796	225.38377	16.070677	30.779177	147.57501	14.708499	0.16748166	0.18998167	20.727041	9.9722996	5.5177011	16.487238	7.855094	4.3158669	4.9811082	63.84779	35.670212	10.802534	1	0	0	0	23	13.566921	0	0	0	315.44553	17.212255	0	5.8225002	0	7.7454643	41.330753	0	19.603539	0	4.4107962	176.43184	56.605217	99.978043	10.595	34.862103	0	13.232388	17.250595	0	233.03706	7.7454643	99.978043	26.299999	0.65521973	372.95877	534.93811	7.0749998	1.5041057	-178.99153	-1526.5568	-73.524239	-9.47507	9.47507	0.19158	70.870811	7.1428514	0.38611653	53.261665	0.014772932	1.1095945	0.5587371	7.6234231	1.5535636	2.2693582	52.875549	1.4608662	-179.41518	-1504.2668	-38.943779	-9.3577805	9.3577805	0.01088	0.21383572	5270.1675	3.8776352	1.5107759	-168.85547	-1504.8474	-62.570782	-9.6074696	9.6074696	0.063960001	649.34033	429.71921	219.62112	635.61505	13.72525	703.02063	359.51978	210.09807	343.50082	0.66177809	0.33822191	0.97886276	0.021137221	1.0826689	0.55366927	421.46487	0.91399288	0.17923367	3.2940214	2.4122491	1.3945568	383.48438
0	[nH0]1(C)c2ccccc2c2CCCCc12	52.5	6	0.33333334	0.5	4	2.3885098	7.3449554	262	23	9	29	34.172375	1.1783577	15	1	0.032258064	10	31	0	1	0.032258064	21	0	8.585042	8.1378279	5.428884	4.5344572	0	185.26999	14	0	13	0	0	0	1	0	0	0	16	9.5436058	8.9662552	6.8770099	5.6329932	0	0.64206427	5	78	1.8438885	0.70972568	-0.70972568	0.089931913	0.48831922	85.765579	17.061544	0	0	0	0	0	49.268696	36.764713	0	0	0	0	0	1	0.45553938	0	0	0.54446059	0	188.86053	86.033409	0	0	102.82712	0	0.71100003	-0.70999998	0.71100003	-0.70999998	0.090014063	0.4887324	1	0.45553938	0	0	0.54446059	0	188.86053	86.033409	0	0	102.82712	0	0.090014063	0.4887324	9.2421875	3.5387523	1.3702422	6.9447751	2.5947828	0.9859792	1.287156	33.981895	18.378105	5.886899	0	0	0	0	11	0	0	0	0	164.7845	13.399102	0	3.41624	0	1.8990928	0	0	5.9423227	37.736813	0	75.289841	37.736813	32.897186	5.9842	0	1.8990928	0	5.9423227	4.7171016	146.04636	0	32.897186	4.9299998	0.65216804	188.86053	284.08322	3.674	2.2787588	-90.084351	-560.62616	38.847729	-8.0086899	8.0086899	0.34347999	23.779228	3.9537077	0.1250343	23.417913	0.010422351	-0.11362992	-0.47519407	2.8893571	0.016628698	-6.0169792	23.292879	1.9077647	-90.274269	-557.63879	23.375469	-8.2212896	8.2212896	0.10511	0.037992239	1277.6582	2.626061	2.2817321	-83.858597	-548.80908	22.99531	-8.0341101	8.0341101	0.21662	398.80524	300.09875	98.706512	398.80524	0	213.37021	70.081619	201.39223	143.28857	0.75249445	0.24750555	1	0	0.53502357	0.17572893	224.52354	0.89078808	0.05000427	2.5098588	1.8179768	0.56124544	207.98438
0	O=C(C)C=C(C)c1ccc(OC)cc1	52.799999	9	0.44444445	0.80000001	5	2.9172971	7.2776785	332	17	6	28	36.283421	1.2958364	14	6	0.21428572	6	28	2	7	0.25	20	0	8.703248	7.8867512	4.4652143	3.6487174	0	190.24199	14	0	12	0	0	0	0	2	0	0	14	10.552042	8.8449354	6.630229	4.9375238	0	0.59167278	4.8073549	64	2.2867725	0.92589396	-0.92589396	0.1655768	0.37575787	50.589973	42.581608	0	8.458519	0	0	0	78.677147	24.509808	0	0	0	13.566921	2.503756	0.92724502	0.53990155	0.072754957	0.072754957	0.46009845	0	204.81705	119.25763	16.070677	16.070677	101.6301	0	0.92500001	-0.926	0.92500001	-0.926	0.16540541	0.37580994	0.92724502	0.53990155	0.072754957	0.072754957	0.46009845	0	204.81705	119.25763	16.070677	16.070677	101.6301	0	0.16540541	0.37580994	12.071428	5.7777777	3.96	8.7816219	4.0894785	2.7442997	2.5651612	32.059101	18.178898	5.7409253	1	0	0	0	10	13.566921	0	0	0	177.93488	19.420795	0	2.6875	10.999887	5.6876111	23.862217	0	3.185575	35.383869	0	91.401497	0	71.895454	5.7326002	23.862217	10.999887	0	8.4290028	3.185575	88.215919	5.6876111	102.0359	26.299999	0.67609501	220.88773	281.38351	2.4030001	3.658407	-102.73688	-557.83887	-44.175949	-8.9896603	8.9896603	-0.20040999	45.970901	9.014925	-1.4052292	27.078302	0.030290021	-2.7013407	0.61828303	2.3274069	0.061833829	6.9016967	28.48353	3.5238657	-103.03999	-553.22119	-46.395142	-8.92344	8.92344	-0.05486	0.73568249	2045.725	3.2792192	3.4473772	-96.453636	-547.54932	-48.17358	-9.1195898	9.1195898	-0.27057001	431.78641	283.32193	148.46448	396.30557	35.480824	262.07278	137.4781	134.85744	124.59467	0.6561622	0.3438378	0.91782784	0.08217217	0.60695004	0.3183938	236.85651	0.92786831	0.051387202	3.2564876	1.4960643	0.73820484	205.03125
0	O=CNc1ccccc1C	53	6	0.5	1	3	2.3375406	6.3134742	121	11	6	19	28.181297	1.4832262	9	3	0.15789473	6	19	1	3	0.15789473	12	0	5.7949996	4.8867512	3.1017277	2.3273504	0	135.166	10	0	8	0	0	0	1	1	0	0	10	7.3973413	5.6902347	4.842535	3.2271802	0	0.72192812	4.321928	44	2.2968578	0.88607073	-0.88607073	0.23954058	0.3707194	19.495708	17.061544	4.2653861	8.6190128	22.995895	0	0	33.211121	36.764713	0	0	0	13.566921	0.13689101	0.76492208	0.53600532	0.087779008	0.23507793	0.46399468	0.14729893	119.41749	83.679642	13.703812	36.699707	72.437546	22.995895	0.88599998	-0.88599998	0.88599998	-0.88599998	0.23927765	0.37020317	0.76492208	0.53600532	0.087779008	0.23507793	0.46399468	0.14729893	119.41749	83.679642	13.703812	36.699707	72.437546	22.995895	0.23927765	0.37020317	8.1000004	4	2.2857144	5.5951948	2.6337521	1.4463648	1.4736356	21.983137	11.456863	4.1110687	1	0	0	1	7	13.566921	0	0	5.6825762	121.40045	6.6995511	0	1.56332	0	18.01075	43.578609	0	3.185575	0	0	70.572739	0	36.082764	4.0865698	23.862217	0	0	3.185575	20.767498	70.572739	0	53.042408	29.1	0.69246918	156.11719	195.19424	1.47	3.0667524	-72.648361	-335.98666	-14.1613	-8.9006596	8.9006596	0.0502	31.823874	9.7972202	-1.5100901	18.85405	0.000239702	-2.4421022	0.27766526	2.1926906	0.36269459	0.7020092	20.36414	3.3858438	-72.822304	-335.20773	-14.52373	-9.3780403	9.3780403	-0.17598	0.51444471	748.43164	2.3531106	3.1178823	-66.888115	-327.63367	-21.16013	-8.9977102	8.9977102	-0.08326	318.82529	183.87659	134.94872	249.12315	69.702148	162.91466	119.56456	48.927879	43.350101	0.5767315	0.42326853	0.78137827	0.21862176	0.51098412	0.37501591	166.43707	0.9313764	0.020865945	2.0265965	1.6064547	0.29274285	145.125
0	O=Cc1ccc(OC)c(C)c1C	53	7	0.42857143	0.75	4	2.4276154	6.8735018	190	18	6	24	31.800268	1.3250113	12	5	0.20833333	6	24	1	5	0.20833333	17	0	7.5485473	6.7320509	3.7974334	2.9493587	1	164.20399	12	0	10	0	0	0	0	2	0	0	12	9.1378279	7.4307213	5.7019072	3.8794453	0	0.65002245	4.5849624	56	2.5627458	0.85049099	-0.85049099	0.17690985	0.40875405	52.798512	29.78545	4.2653861	18.504883	0	0	0	66.422241	0	0	0	0	13.566921	2.503756	0.91444814	0.43914917	0.08555188	0.08555188	0.56085086	0	171.77647	82.49292	16.070677	16.070677	105.35423	0	0.85100001	-0.852	0.85100001	-0.852	0.17626321	0.40845069	0.91444814	0.43914917	0.08555188	0.08555188	0.56085086	0	171.77647	82.49292	16.070677	16.070677	105.35423	0	0.17626321	0.40845069	10.083333	4.296875	2.0408163	7.4624853	3.0831981	1.4289476	1.9173599	27.205517	15.992484	4.8684382	1	0	0	0	9	13.566921	0	0	0	154.77641	10.962276	0	2.1245401	10.999887	0	20.14522	0	33.418941	35.383869	0	35.286369	0	71.895454	4.7855501	23.862217	10.999887	0	14.800153	0	35.286369	0	122.18112	26.299999	0.68869752	187.84715	238.42688	2.3789999	2.7929678	-90.458954	-466.47598	-58.64679	-9.1622	9.1622	-0.31580999	42.381886	8.1052113	-0.002363612	30.134071	0.000107187	-2.8128216	1.0020374	3.3300328	0.037086096	-0.18957588	30.136435	2.5776289	-90.729599	-463.39536	-52.580502	-9.1418505	9.1418505	-0.48817	0.19650607	1092.074	2.578898	2.6258953	-84.858757	-457.59378	-61.109928	-9.2249498	9.2249498	-0.35324001	366.68701	254.39297	112.29405	331.70825	34.978771	216.48842	95.67453	142.09892	120.81389	0.69376051	0.30623949	0.90460867	0.095391348	0.59039021	0.26091605	199.31833	0.92672449	0.035864517	2.3707831	1.7447747	0.4489772	177.1875
0	FC(F)(F)C(C(=O)N(C(C)C)C(C)C)C(F)(F)F	53	6	0.5	1	3	2.54038	8.1071625	547	28	0	33	59.132591	1.7918967	15	10	0.3125	0	32	1	10	0.3125	31	0	10.3553	7.2320509	5.2534485	3.1754265	0	279.224	18	0	10	0	6	0	1	1	0	0	17	14.886751	7.309401	7.7974348	3.2200847	0	0.48445687	5.0874629	88	5.3847437	1.8049012	-1.8049012	0.226936	0.18650678	57.476555	12.796158	0	0	12.949531	0	18.091003	74.990707	0	0	71.451813	0	13.566921	0	0.82930124	0.612306	0.051916353	0.17069875	0.38769403	0.11878239	216.71524	160.00945	13.566921	44.607456	101.31325	31.040535	1.807	-1.809	1.807	-1.809	0.22689541	0.18629077	0.82930124	0.612306	0.051916353	0.17069875	0.38769403	0.11878239	216.71524	160.00945	13.566921	44.607456	101.31325	31.040535	0.22689541	0.18629077	18	5.9698215	4.8979592	16.040106	5.2815623	4.3101969	4.70649	32.845894	26.554106	5.3934813	1	0	0	0	15	13.566921	0	0	0	222.78426	12.949531	0	3.3726001	0	23.90213	31.826153	0	4.4107962	0	0	0	0	223.06474	5.2718	23.862217	92.884995	19.929829	7.9639373	0	0	5.2587838	133.30406	20.309999	0.94293231	261.32269	296.12305	2.69052	5.496449	-213.66351	-1206.535	-356.59628	-10.20223	10.20223	0.19298001	26.232069	8.2432251	-9.8850327	9.9899206	0.004314721	1.1208309	0.29753605	3.29298	0.9262079	4.4040928	19.874954	5.4516521	-212.41653	-1189.5818	-321.11041	-10.69212	10.69212	-0.17102	0.87546486	2118.5139	2.754478	5.5027523	-195.88075	-1159.1863	-375.41309	-10.01738	10.01738	-0.11302	419.04211	188.64766	230.39445	403.50391	15.53822	340.88632	416.78357	41.746799	75.897255	0.45018783	0.5498122	0.96291965	0.037080329	0.81348938	0.99461025	259.4545	1.2535309	0.37513736	2.1194682	1.6237079	1.2981416	222.75
0	OC(C)(C#CC(O)(C)CC)CC	53	7	0.42857143	0.75	4	2.5940459	6.8494782	212	13	0	30	36.928787	1.2309595	18	10	0.34482759	0	29	0	11	0.37931034	28	1	8.3086405	7.4142137	4.3185339	3.8713202	0	170.252	12	0	10	0	0	0	0	2	0	0	11	9.8284273	7.8284273	5.3284273	4.3284273	0	0.61674827	4.4594316	54	3.8427057	1.0882435	-1.0882435	0.19423039	0.34626997	68.246178	0	0	0	20.648346	0	0	54.89798	69.112343	0	0	0	0	15.535081	0.84160638	0.61086261	0.0680051	0.15839362	0.38913742	0.090388514	192.2565	139.54541	15.535081	36.183426	88.894524	20.648346	1.0880001	-1.09	1.0880001	-1.09	0.19393383	0.34587157	0.84160638	0.61086261	0.0680051	0.15839362	0.38913742	0.090388514	192.2565	139.54541	15.535081	36.183426	88.894524	20.648346	0.19393383	0.34587157	12	4.296875	5.3254437	10.653696	3.7699859	4.6291671	3.3470237	31.206274	19.677727	4.9424357	2	0	0	2	10	0	0	0	0	180.86778	0	27.133842	1.311808	50.770454	0	0	34.061146	0	0	0	0	37.736813	133.30406	4.9605598	0	50.770454	0	34.061146	0	37.736813	0	133.30406	40.459999	0.64629209	228.43993	263.42886	2.6140001	1.861065	-94.048286	-514.46655	-77.965202	-10.58898	10.58898	1.3939	12.394119	2.4850953	-2.9599495	9.7158518	0	0.53050941	-0.057384305	1.6398884	0.26376402	-1.3893318	12.675801	1.455806	-94.448891	-511.06625	-70.464958	-10.73393	10.73393	1.30165	0.5068298	1537.6376	3.0052519	1.6142352	-88.877029	-506.47186	-76.514442	-10.92264	10.92264	1.32165	422.89014	308.15683	114.73331	348.99136	73.898781	335.27463	125.05931	193.42351	210.2153	0.72869235	0.27130762	0.82525301	0.17474699	0.79281729	0.29572532	237.66742	0.87540191	0.092326507	3.100981	1.3079424	0.94224173	194.48438
0	O(C)c1ccc(N=Nc2ccccc2)cc1	53	11	0.45454547	0.83333331	6	3.1917551	7.6432638	512	19	12	28	41.480671	1.4814526	12	4	0.13793103	12	29	1	5	0.1724138	16	0	8.9988279	7.6961522	4.9916368	3.7320509	0	212.252	16	0	13	0	0	0	2	1	0	0	17	11.217332	9.0960121	7.8813415	5.4494896	0	0.56510133	5.0874629	76	1.6046894	1.0201256	-1.0201256	0.084621981	0.3410469	24.997658	73.042252	0	0	0	0	0	73.529427	36.764713	18.842079	0	0	0	2.503756	0.98909891	0.57314539	0.010901068	0.010901068	0.42685458	0	227.17613	131.63997	2.503756	2.503756	98.039909	0	1.02	-1.022	1.02	-1.022	0.084313728	0.34050882	0.98909891	0.57314539	0.010901068	0.010901068	0.42685458	0	227.17613	131.63997	2.503756	2.503756	98.039909	0	0.084313728	0.34050882	12.456747	6.6666665	4.0767999	8.3726683	4.3491406	2.6002417	2.2758694	33.883514	16.354485	6.4752598	2	0	0	0	10	18.842079	0	0	0	177.93488	24.361378	0	4.1106	10.999887	0	0	0	0	68.709885	0	158.78867	0	10.756924	6.3611999	0	44.325901	0	5.2434282	5.513495	158.78867	0	35.383869	33.950001	0.70066845	229.67989	302.92786	3.868	1.3831829	-111.06757	-616.87073	65.068619	-8.8305597	8.8305597	-0.18752	48.754704	6.6754231	-1.2834924	32.526756	0.021170922	-1.320012	0.19789292	2.8573058	0.059731785	6.4761539	33.810249	1.150934	-111.28464	-617.16156	44.338291	-8.8086205	8.8086205	-0.23113	0.34574965	2901.4463	3.6972718	1.1952945	-101.50766	-603.83917	56.26741	-9.0001602	9.0001602	-0.18989	454.3157	278.11664	176.19908	444.36945	9.9462652	283.67896	180.07547	101.91754	103.60349	0.61216599	0.38783401	0.97810715	0.021892847	0.62440932	0.39636636	249.92001	1.0002303	0.019065909	3.9701643	1.3015175	0.54819775	212.20312
0	O=C(C)CCc1oc2ccccc2c1c1oc(C)cc1	53.5	9	0.44444445	0.80000001	5	2.989589	8.3715668	781	28	14	36	47.875546	1.3298762	16	6	0.15789473	15	38	1	6	0.15789473	22	0	11.60306	10.378315	6.7157612	5.6951408	1	268.31198	20	0	17	0	0	0	0	3	0	0	22	14.112519	11.698306	9.6478672	7.4375238	0	0.49991596	5.4594316	106	1.7032896	1.4529713	-1.4529713	0.095697679	0.31649101	62.265026	27.800856	42.292599	0	0	0	0	74.260063	36.764713	0	0	0	13.566921	5.0075121	0.92909378	0.49473336	0.070906237	0.070906237	0.50526661	0	243.38326	129.59921	18.574432	18.574432	132.35847	0	1.456	-1.452	1.456	-1.452	0.095467031	0.31680441	0.92909378	0.49473336	0.070906237	0.070906237	0.50526661	0	243.38326	129.59921	18.574432	18.574432	132.35847	0	0.095467031	0.31680441	14.917356	6.405827	3.2766211	10.379901	4.3641539	2.1979012	2.2649744	42.994686	22.281313	7.853301	1	0	0	0	12	13.566921	0	0	0	189.70193	47.30011	0	4.52279	0	5.6876111	23.862217	0	10.897642	37.883099	0	121.90268	18.868406	66.652031	7.7655001	42.876907	0	0	10.897642	16.043571	143.59592	5.6876111	66.652031	43.349998	0.71627176	261.9577	374.59525	2.9319999	1.6019444	-145.51178	-943.88837	-27.81608	-8.3687	8.3687	-0.44736999	21.785862	4.8650622	-4.4310865	14.422707	0.066643827	-3.0087271	-0.072120659	1.6472863	0.047179725	0.85628343	18.853794	1.5921416	-145.92709	-939.07074	-61.740841	-8.4477997	8.4477997	-0.52598	0.14953147	3271.3052	3.4917285	1.7844716	-136.17096	-928.6593	-50.796619	-8.4621696	8.4621696	-0.51998001	514.39557	318.66583	195.72974	472.34421	42.051373	463.97745	284.19958	122.93609	179.77786	0.61949569	0.38050434	0.91825092	0.081749089	0.9019857	0.55249226	303.21667	1.001573	0.038164306	3.0728602	2.5008774	0.60030437	267.89062
0	CC=1C(=CC(C=1C)C(C)C)Cc1ccccc1	53.5	9	0.44444445	0.80000001	5	2.9679177	7.8704491	528	24	6	39	38.536324	0.98811084	22	7	0.175	6	40	2	7	0.175	32	0	11.325909	11.325909	6.5165076	6.5165076	0	226.36299	17	0	17	0	0	0	0	0	0	0	18	12.413849	12.413849	8.0922241	8.0922241	0	0.54234898	5.1699252	86	1.8940787	0.81582576	-0.81582576	0.076043807	0.089380719	68.246178	25.592316	0	0	0	0	0	52.822289	113.23331	0	0	0	0	0	1	0.63893563	0	0	0.36106434	0	259.8941	166.0556	0	0	93.838493	0	0.81300002	-0.815	0.81300002	-0.815	0.07626076	0.089570552	1	0.63893563	0	0	0.36106434	0	259.8941	166.0556	0	0	93.838493	0	0.07626076	0.089570552	13.432098	5.7600002	3.0625	10.471027	4.4144688	2.3153934	2.7190604	44.589447	24.050554	7.4254069	0	0	0	0	17	0	0	0	0	241.54449	0	0	4.7776699	0	0	0	0	12.007167	28.425131	0	105.85911	0	133.30406	7.4931002	0	0	8.8215923	12.7423	0	124.72751	0	133.30406	0	0.60868037	259.8941	371.89142	6.3758998	0.42968476	-107.50153	-755.91724	28.155939	-8.5705795	8.5705795	0.40648001	39.922375	18.70644	-0.37387124	26.546173	0.054269582	-1.3132275	-0.61393696	4.064343	0.071300231	-8.8349113	26.920044	0.21823382	-107.74817	-749.43842	32.094238	-8.9011602	8.9011602	0.09747	0.008320157	2542.2017	3.3512149	0.36719748	-102.05111	-745.69287	19.553869	-8.7574301	8.7574301	0.25766	485.37344	318.85117	166.52229	485.37344	0	259.22598	135.71567	152.32887	123.51033	0.65691924	0.34308076	1	0	0.53407532	0.27961081	296.79092	0.85713118	0.10965592	3.2064247	1.6467276	1.0617863	264.09375
0	O=C(OCC)C=Cc1cccc(c1)C=CC(=O)OCC	53.5	14	0.5	1	7	3.5203266	8.3079357	1001	23	6	38	52.362595	1.3779631	18	10	0.2631579	6	38	4	12	0.31578946	28	0	11.666009	10.033015	6.4507947	5.0569482	0	274.31598	20	0	16	0	0	0	0	4	0	0	20	14.794683	11.380469	9.6513968	6.6802001	0	0.4689956	5.321928	88	2.1856959	1.5895939	-1.5895939	0.1802924	0.19636837	50.102123	81.087219	0	0	0	29.416998	0	78.677147	36.764713	0	0	0	27.133842	5.0075121	0.80025816	0.47887155	0.10429086	0.19974186	0.52112842	0.09545099	246.6312	147.58321	32.141354	61.558353	160.60634	29.416998	1.589	-1.59	1.589	-1.59	0.18061674	0.19622642	0.80025816	0.47887155	0.10429086	0.19974186	0.52112842	0.09545099	246.6312	147.58321	32.141354	61.558353	160.60634	29.416998	0.18061674	0.19622642	18.049999	10.6875	8.1479292	13.231552	7.6952968	5.7900457	5.0910363	43.370274	25.425726	7.8492823	2	0	0	0	14	27.133842	0	0	0	233.81888	34.424511	0	2.8392	0	15.490929	69.724205	41.852516	6.37115	0	0	105.85911	35.286369	66.652031	7.7775998	69.724205	0	0	6.37115	0	105.85911	92.629814	66.652031	52.599998	0.71243739	308.18954	385.03876	3.7950001	1.2682023	-155.12869	-940.12738	-120.15517	-9.3693895	9.3693895	-0.47141001	48.605377	13.314013	-2.8244929	27.695927	0.068230607	-2.4851079	0.014695303	2.033735	1.3817781	5.4787745	30.52042	0.9311552	-155.61223	-934.95807	-118.78688	-9.2998304	9.2998304	-0.42747	0.19290362	5683.0732	4.551621	1.3373803	-145.13219	-925.14374	-113.09462	-9.4173002	9.4173002	-0.52388	571.76678	406.91199	164.8548	506.78116	64.985596	646.58313	262.11911	242.05719	384.46402	0.71167475	0.28832525	0.88634247	0.11365753	1.1308511	0.45843714	324.20886	0.98819226	0.03030912	5.0442977	1.1861444	0.87818772	277.59375
0	S(C)C(SC)=NC#N	53.5	5	0.40000001	0.66666669	3	2.2157803	5.6351542	72	7	0	14	25.793194	1.842371	6	5	0.38461539	0	13	1	6	0.46153846	11	1	6.3439169	3	4.3450551	0	0	146.23801	8	0	4	0	0	0	2	0	0	2	7	6.4057775	3.284457	3.8460653	0	0	0.75787848	3.8073549	28	3.1457727	0.55557215	-0.55557215	0.37192473	0.30499256	25.592316	0	10.651674	0	24.790518	0	0	41.447479	0	39.521236	23.425066	0	0	0	0.85014343	0.63105154	0	0.14985658	0.36894843	0.14985658	140.63777	104.39378	0	24.790518	61.034508	24.790518	0.55299997	-0.55699998	0.55299997	-0.55699998	0.37432188	0.30341113	0.85014343	0.63105154	0	0.14985658	0.36894843	0.14985658	140.63777	104.39378	0	24.790518	61.034508	24.790518	0.37432188	0.30341113	8	5.1428571	3.6734693	8.7448044	5.7006173	4.1214986	6.231348	19.040758	13.099242	3.8774312	2	0	0	0	5	23.425066	0	0	0	127.08077	10.651674	0	1.093484	0	0	0	47.232273	0	80.167877	0	0	0	64.439079	4.0079999	0	47.844887	0	16.172918	0	0	0	127.82143	36.150002	0.87656164	165.42828	166.83141	1.4809999	3.4845581	-60.555069	-241.70999	51.689129	-9.34167	9.34167	-0.99128997	11.2091	2.7839558	-0.87693292	5.394846	0.001187657	-0.57349569	0.055689935	0.046255764	0.1189999	2.9271646	6.2717791	3.2223713	-63.632164	-245.77292	45.138161	-10.245	10.245	-1.04509	0.29335842	672.62347	2.1446474	2.9648814	-54.705975	-228.26242	62.219711	-9.6219301	9.6219301	-1.3724101	320.66074	148.16162	172.4991	287.32632	33.334393	81.93338	96.082001	24.337482	14.148624	0.46205103	0.53794897	0.89604467	0.10395533	0.25551423	0.29963759	163.78093	1.1145924	0.073958896	2.1901903	1.3317667	0.59563071	131.20312
0	O=C(C)CCc1ccc2CCC(Nc2c1)C	53.5	9	0.44444445	0.80000001	5	3.0016077	7.6703572	466	21	6	35	45.511314	1.3003232	19	5	0.1388889	6	36	1	5	0.1388889	29	0	10.046077	9.1378279	6.027092	5.2842927	1	217.312	16	0	14	0	0	0	1	1	0	0	17	11.543606	9.8364992	7.6478672	6.2540202	0	0.56510133	5.0874629	80	1.7966298	0.94780332	-0.94780332	0.1378244	0.31408745	82.527618	12.796158	17.077532	0	0	0	0	80.271278	24.509808	0	0	0	13.703812	0	0.94064689	0.51317441	0.059353098	0.059353098	0.48682556	0	217.18239	118.4849	13.703812	13.703812	112.40131	0	0.94700003	-0.94700003	0.94700003	-0.94700003	0.13833158	0.31467792	0.94064689	0.51317441	0.059353098	0.059353098	0.48682556	0	217.18239	118.4849	13.703812	13.703812	112.40131	0	0.13833158	0.31467792	12.456747	5.5576558	3.495199	10.003442	4.392468	2.7294412	2.7462373	39.211067	22.388933	6.6381497	1	0	0	1	12	13.566921	0	0	5.6825762	180.59299	15.158071	0	2.95474	0	23.698362	27.844185	0	6.37115	37.736813	0	52.929554	37.736813	69.408775	6.6849699	23.862217	0	0	10.353119	20.767498	128.40317	5.6876111	66.652031	29.1	0.66279274	230.8862	327.87323	2.4289999	4.1944537	-111.97622	-703.48761	-37.44659	-8.0300503	8.0300503	0.63161999	37.922737	8.964179	-1.9378998	28.311689	0.02130265	-0.16392177	0.14082696	2.922729	1.4633199	-2.4379909	30.24959	3.7116072	-112.27475	-696.60895	-30.1213	-8.24965	8.24965	0.22789	0.50674325	2700.6606	3.5252764	4.0656095	-104.44086	-689.85883	-40.27681	-7.9650302	7.9650302	0.51468003	467.78787	326.87714	140.91074	436.35626	31.431589	309.55264	133.44247	185.96638	176.11017	0.69877213	0.30122787	0.93280804	0.067191973	0.6617372	0.28526279	266.68649	0.92148465	0.048915125	3.4831882	1.5888165	0.77036852	235.82812
0	FC(F)(F)C(C(=O)N(C)C)C(F)(F)F	54	5	0.40000001	0.66666669	3	2.2671473	7.3708754	275	20	0	21	41.567631	1.979411	7	6	0.30000001	0	20	1	6	0.30000001	19	0	7.2005992	4.0773501	3.322077	0.86602539	0	223.116	14	0	6	0	6	0	1	1	0	0	13	11.732051	4.1547008	5.9760675	0.91068363	0	0.56466961	4.7004399	68	4.9509563	1.6368681	-1.6368681	0.25023183	0.21235092	72.069695	4.2653861	0	0	12.949531	0	18.091003	0	0	0	71.451813	0	13.566921	0	0.76814568	0.44189829	0.070516214	0.23185429	0.55810171	0.16133808	147.7869	85.018738	13.566921	44.607456	107.37562	31.040535	1.636	-1.64	1.636	-1.64	0.25061125	0.21219513	0.76814568	0.44189829	0.070516214	0.23185429	0.55810171	0.16133808	147.7869	85.018738	13.566921	44.607456	107.37562	31.040535	0.25061125	0.21219513	14	4.2448978	3.96	12.039984	3.6048858	3.3306079	3.1001976	20.471552	17.808449	3.5084982	1	0	0	0	11	13.566921	0	0	0	159.55028	12.949531	0	1.8154	0	23.90213	23.862217	0	4.4107962	65.794373	0	0	0	89.760681	3.4294	23.862217	92.884995	19.929829	0	0	0	5.2587838	65.794373	20.309999	1.1245407	192.39435	198.40633	1.08452	5.1942081	-186.65373	-843.96558	-340.18909	-10.28706	10.28706	0.065559998	20.781134	6.8819871	-7.4225497	6.1716661	0.003791307	-2.8415465	0.097976364	1.0155184	0.89908534	6.6101937	13.594216	5.0740762	-185.30502	-834.30762	-315.59451	-10.88016	10.88016	-0.26751	0.85101956	1224.1014	2.3423045	5.1775761	-169.94504	-802.422	-355.32129	-9.9736004	9.9736004	-0.21439999	337.112	154.52464	182.58734	307.76501	29.346985	252.80231	299.44324	28.062702	46.64093	0.45837778	0.54162222	0.91294587	0.087054111	0.74990606	0.88826042	183.44693	1.4982083	0.2043578	2.054023	1.2349275	0.92854071	148.92188
0	S(C)C(SC)=C(C#N)C(=O)OCC	54	7	0.42857143	0.75	4	2.6064324	7.1143632	258	17	0	24	43.985352	1.832723	11	9	0.39130434	0	23	2	10	0.43478259	20	1	9.4203072	5.7071066	6.0518718	1.4571068	0	217.313	13	0	8	0	0	0	1	2	0	2	12	10.267585	6.1462646	6.2054372	1.7820218	0	0.5894835	4.5849624	52	4.1549373	1.0679317	-1.0679317	0.2863076	0.29135585	38.388474	29.642729	22.508045	0	0	0	14.708499	60.195156	0	39.521236	17.742489	0	13.566921	2.503756	0.87109673	0.55922216	0.067304038	0.12890327	0.44077784	0.061599236	207.99812	133.52956	16.070677	30.779177	105.24775	14.708499	1.066	-1.067	1.066	-1.067	0.28705442	0.29147142	0.87109673	0.55922216	0.067304038	0.12890327	0.44077784	0.061599236	207.99812	133.52956	16.070677	30.779177	105.24775	14.708499	0.28705442	0.29147142	13	7.4081631	4.1522493	12.873744	7.3298688	4.1053672	7.2586808	29.918722	20.119276	5.7755604	2	0	0	0	9	31.30941	0	0	0	182.42589	17.212255	0	1.554684	0	7.7454643	34.862103	68.587364	0	66.567924	0	0	0	97.765099	5.6304002	34.862103	31.059357	0	19.787321	0	0	28.671722	161.14745	50.09	0.83250612	238.7773	261.0347	1.939	5.1516218	-104.57395	-550.59174	-37.374031	-8.9622498	8.9622498	-1.1768399	27.305519	5.4467063	-0.58149582	10.537434	0.13548088	-1.8298694	-0.51194876	1.3161017	0.1630246	10.381746	11.11893	5.0519319	-107.85724	-552.05219	-45.92849	-9.9226503	9.9226503	-1.3688999	0.66576409	1508.5552	2.6347399	5.4120831	-97.041557	-535.51331	-23.655939	-9.1185999	9.1185999	-1.65133	404.10922	200.18929	203.91992	371.2793	32.82991	213.40178	217.58257	3.7306356	4.1807775	0.49538413	0.5046159	0.91875982	0.081240185	0.52807945	0.53842515	241.71248	1.0776408	0.11202738	2.5026178	1.6016129	0.8376385	201.65625
0	O=[N+]([O-])c1ccccc1COC(=O)Cc1ccccc1	54	11	0.45454547	0.83333331	6	3.324121	8.3232565	920	26	12	33	51.755932	1.5683615	13	6	0.17647059	12	34	2	6	0.17647059	20	0	10.690573	8.6103659	6.0843725	4.7986941	1	271.272	20	0	15	0	0	0	1	4	0	0	21	14.372033	10.087576	9.6647034	6.6910715	0	0.48464775	5.3923173	96	1.6993973	1.5962651	-1.5962651	0.17319465	0.19421075	20.785675	76.808426	0	0	0	21.408051	0	14.463444	85.784325	0	0	0	47.497971	2.503756	0.73478425	0.55802625	0.18570629	0.26521575	0.44197372	0.079509452	197.84187	150.2495	50.001724	71.409775	119.00215	21.408051	1.596	-1.595	1.596	-1.595	0.17293233	0.19435737	0.73478425	0.55802625	0.18570629	0.26521575	0.44197372	0.079509452	197.84187	150.2495	50.001724	71.409775	119.00215	21.408051	0.17293233	0.19435737	16.371881	8.4444447	5.3789062	11.392	5.7530208	3.6080782	3.2769206	39.376308	18.34169	7.4796228	1	0	0	0	14	13.566921	0	0	0	188.58853	57.842854	0	3.1470699	0	14.83108	34.862103	50.935009	6.37115	18.868406	0	158.78867	0	23.683006	7.3243399	41.94772	0	50.935009	6.37115	2.7567475	198.58333	7.7454643	0	72.120003	0.76875114	269.25165	352.8736	3.6559999	4.4963837	-155.43111	-946.95831	-31.85795	-9.6398296	9.6398296	-0.87317997	50.267574	4.2097101	-1.8906126	36.91481	0.039505187	-6.36554	0.74131769	3.6892669	0.90732378	4.6729631	38.805424	4.7881751	-155.79973	-940.79962	-17.230141	-9.4502201	9.4502201	-1.02713	1.149685	4017.2224	3.8482249	4.5018778	-143.57248	-926.83148	-39.80022	-9.7133198	9.7133198	-0.97680002	507.17612	278.79849	228.37761	403.88629	103.28983	444.9624	364.26227	50.420898	80.700134	0.54970747	0.45029253	0.79634327	0.20365673	0.87733316	0.71821654	292.09402	1.0541232	0.051941615	3.9336445	1.3835149	0.89650524	257.34375
0	O=C1Cc2ccc(OC)cc21	54.5	6	0.5	1	3	2.3752093	6.5962768	150	13	6	19	26.181297	1.3779631	8	2	0.1	6	20	1	2	0.1	13	0	6.2556543	5.4391575	3.5116372	2.6951406	0	148.161	11	0	9	0	0	0	0	2	0	0	12	7.8449349	6.1378284	5.3088617	3.6161563	0	0.71860999	4.5849624	58	1.9293922	0.77625155	-0.77625155	0.2161689	0.44816947	44.438282	34.050835	0	8.458519	0	0	0	26.718348	12.254904	0	0	0	13.566921	2.503756	0.88681948	0.38765633	0.1131805	0.1131805	0.61234367	0	125.92089	55.04393	16.070677	16.070677	86.947639	0	0.77499998	-0.77600002	0.77499998	-0.77600002	0.2167742	0.44845361	0.88681948	0.38765633	0.1131805	0.1131805	0.61234367	0	125.92089	55.04393	16.070677	16.070677	86.947639	0	0.2167742	0.44845361	7.6388888	2.8027682	1.2098299	5.4812407	1.9360536	0.80746067	0.96472508	22.778343	11.619656	4.1942191	1	0	0	0	7	13.566921	0	0	0	103.30949	19.420795	0	1.43397	10.999887	5.6876111	0	0	30.233366	54.252274	0	52.929554	0	5.2434282	4.10285	23.862217	10.999887	0	11.614578	0	71.797958	5.6876111	35.383869	26.299999	0.74042881	141.99156	200.10162	1.5319999	4.1785841	-82.423691	-380.27124	-2.1707101	-9.2115803	9.2115803	-0.43909001	43.32653	24.570013	-0.767914	18.696674	0.0000377	-3.5227249	-2.7078605	3.0567303	0.015819918	-0.28906292	19.464588	3.8937204	-82.673744	-379.23102	-24.917801	-9.1135702	9.1135702	-0.49495	0.86906415	888.35437	2.448647	3.7792504	-76.968506	-371.94333	-15.37637	-9.2806597	9.2806597	-0.48256001	335.5405	228.28584	107.25465	286.92422	48.616264	176.92152	83.229607	121.0312	93.691925	0.68035257	0.3196474	0.85511059	0.14488941	0.52727324	0.24804638	167.33107	1.0150186	0.027010173	2.5120454	1.26773	0.41284892	145.96875
0	O=[N+]([O-])c1ccccc1C#Cc1[nH0]cccc1	54.799999	9	0.44444445	0.80000001	5	3.0377553	7.8614016	558	22	12	25	39.990688	1.5996275	8	3	0.11538462	12	26	1	4	0.15384616	12	1	8.8297262	7.1188021	4.9365864	3.8660254	0	224.21899	17	0	13	0	0	0	2	2	0	0	18	12.087576	8.8031187	8.2708569	5.8745747	0	0.54234898	5.1699252	82	1.7649049	1.1412184	-1.1412184	0.25090474	0.22633512	29.00082	38.151123	8.9080906	0	0	6.6995511	0	52.573208	52.573208	0	0	5.6825762	33.931049	0	0.79644316	0.636253	0.1741108	0.20355684	0.36374703	0.029446037	181.20645	144.76004	39.613625	46.313175	82.759583	6.6995511	1.142	-1.142	1.142	-1.142	0.25043783	0.22591944	0.79644316	0.636253	0.1741108	0.20355684	0.36374703	0.029446037	181.20645	144.76004	39.613625	46.313175	82.759583	6.6995511	0.25043783	0.22591944	13.432098	6.8052931	4	8.3705997	4.1005316	2.3457046	2.0190535	32.018345	11.321656	6.4274645	1	0	0	0	12	5.6825762	0	0	0	168.81253	47.330151	0	2.3896079	0	23.871145	0	84.996155	5.9423227	0	0	140.71664	0	2.7567475	6.3313398	7.0856161	16.78553	50.935009	40.003471	2.7567475	140.71664	0	0	58.709999	0.75820041	227.51962	295.72525	3.2739999	4.3197656	-122.41317	-661.52991	120.94626	-9.7079096	9.7079096	-0.96112001	41.547741	3.1595643	-0.29014146	29.990316	0.025254663	-5.3928757	0.62325013	2.1124709	0.30340999	5.6368833	30.280458	4.4291964	-122.59283	-659.77997	113.87091	-9.5187702	9.5187702	-1.04608	1.0618432	2649.4285	3.4374778	4.3711824	-111.42332	-643.22327	100.8527	-9.8596296	9.8596296	-1.02598	450.98709	228.81435	222.17274	356.87204	94.115059	261.30597	253.72127	6.6416044	7.5847125	0.50736338	0.49263659	0.79131317	0.20868681	0.579409	0.56259102	241.9256	1.0587292	0.061452035	3.6140656	1.3183279	0.89590961	211.78125
0	ClC1Cc2cc3OCOc3cc21	55	6	0.5	1	3	2.3573334	6.8636999	179	15	6	19	30.529814	1.6068323	7	0	0	6	21	0	0	0	15	0	7.0966544	5.1462646	4.3454294	2.7051773	1	182.606	12	0	9	1	0	0	0	2	0	0	14	8.1293917	5.7151785	5.8433366	3.4494898	0	0.71067685	4.8073549	70	1.7494224	0.86509126	-0.86509126	0.18498744	0.36417288	8.5307722	22.293085	16.917038	21.201273	0	0	0	37.628201	0	29.581947	0	0	0	5.0075121	0.96452594	0.51160204	0.035474058	0.035474058	0.48839793	0	136.15231	72.217659	5.0075121	5.0075121	68.942169	0	0.86500001	-0.86400002	0.86500001	-0.86400002	0.18497109	0.36458334	0.96452594	0.51160204	0.035474058	0.035474058	0.48839793	0	136.15231	72.217659	5.0075121	5.0075121	68.942169	0	0.18497109	0.36458334	7.4081631	2.4943311	1	6.7895532	2.2664511	0.90251058	1.2823492	24.291552	11.904449	4.5467548	0	0	0	0	8	0	0	0	0	114.25271	21.924551	0	2.34677	21.999775	0	0	22.984112	6.37115	18.868406	0	35.286369	4.7258277	49.635502	4.4973998	0	21.999775	0	21.583834	0	54.154774	22.984112	39.148643	18.459999	0.86279774	141.15984	211.64404	2.401	1.3696222	-98.04081	-457.31491	-10.02233	-8.8587503	8.8587503	-0.1154	32.241276	11.751681	0.3241367	15.951629	0.000620542	-2.3195434	-0.43274671	1.5222666	0.011438824	3.4478266	15.627492	1.95788	-97.461243	-456.45023	-43.354542	-8.9914799	8.9914799	-0.48822001	0.28599876	1278.2155	2.6457238	1.279966	-90.034683	-446.71707	-19.85998	-8.9511499	8.9511499	-0.14364	351.52756	192.62907	158.89848	319.22888	32.29866	166.62415	137.28828	33.730595	29.335861	0.54797715	0.45202282	0.90811914	0.091880888	0.47400025	0.39054772	181.06688	1.1301405	0.051818341	2.4279537	1.2568213	0.55269068	161.57812
0	O=C1C=C(OC)C2CCC1(C)C2(C)C	55	6	0.33333334	0.5	4	2.2254391	7.3692794	248	29	0	32	39.921799	1.2475562	18	5	0.15151516	0	33	2	5	0.15151516	31	0	9.3854103	8.5689144	5.2329988	4.416502	0	194.274	14	0	12	0	0	0	0	2	0	0	15	10.560478	8.8533716	6.4316874	4.7389817	0	0.61744827	4.9068904	80	2.3614197	0.90858698	-0.90858698	0.18114184	0.38715741	96.967964	25.520063	0	8.458519	0	0	0	17.402626	56.243034	0	0	0	13.566921	2.503756	0.92717093	0.40657645	0.07282909	0.07282909	0.59342355	0	204.59221	89.716339	16.070677	16.070677	130.94655	0	0.91299999	-0.90799999	0.91299999	-0.90799999	0.18072289	0.38766521	0.92717093	0.40657645	0.07282909	0.07282909	0.59342355	0	204.59221	89.716339	16.070677	16.070677	130.94655	0	0.18072289	0.38766521	10.515555	2.9951999	1.1570489	9.243948	2.6049082	0.99804264	1.719974	34.726273	22.551725	5.5324841	1	0	0	0	10	13.566921	0	0	0	173.51781	19.420795	0	2.5418999	0	5.6876111	34.862103	0	4.4107962	40.627296	0	17.643185	37.736813	99.978043	5.4710999	34.862103	0	4.4107962	5.2434282	0	55.379993	5.6876111	135.36191	26.299999	0.68120289	220.66289	285.19257	2.1489999	4.5999646	-104.93298	-675.60913	47.598969	-9.0615797	9.0615797	0.18906	182.20093	93.127968	-0.039786868	56.661644	0.032653872	-2.9595277	0.23862658	23.396492	0.021380156	8.7489033	56.700359	4.3330312	-105.2848	-667.55902	66.504562	-9.23557	9.23557	0.074089997	0.75281775	1105.6633	2.3856356	3.9858277	-98.964615	-663.75824	30.829081	-9.2357101	9.2357101	0.0779	380.77594	281.98651	98.789406	335.96469	44.811234	257.4537	89.700775	183.19713	167.75291	0.74055767	0.25944236	0.88231599	0.117684	0.6761291	0.23557366	226.21405	0.96138066	0.45467272	1.9529365	1.4063807	1.3168539	202.07812
0	O=C(C)c1ccc2ccccc2c1	55	7	0.42857143	0.75	4	2.5712812	7.0909653	238	18	10	23	27.803095	1.2088301	10	2	0.083333336	11	24	1	2	0.083333336	12	0	7.4497004	7.0414519	4.2695084	4.0653839	0	170.211	13	0	12	0	0	0	0	1	0	0	14	9.2591486	8.2591486	6.2708569	5.6935067	0	0.64772749	4.8073549	66	1.9373349	0.70680743	-0.70680743	0.22655576	0.41362837	15.004698	29.857702	0	8.458519	0	0	0	35.419662	73.529427	0	0	0	13.566921	0	0.92284375	0.69675928	0.077156268	0.077156268	0.30324075	0	162.27	122.51601	13.566921	13.566921	53.320919	0	0.70599997	-0.70599997	0.70599997	-0.70599997	0.2266289	0.41359773	0.92284375	0.69675928	0.077156268	0.077156268	0.30324075	0	162.27	122.51601	13.566921	13.566921	53.320919	0	0.2266289	0.41359773	9.5510206	4.0221605	2.0833333	6.2909389	2.5455513	1.274	1.2318391	28.58993	11.89007	5.3709898	1	0	0	0	11	13.566921	0	0	0	146.69353	8.458519	0	3.0423999	0	5.6876111	0	0	27.047791	0	0	128.64822	0	33.326015	5.3952498	23.862217	0	0	3.185575	5.1459289	123.50229	5.6876111	33.326015	17.07	0.67833591	175.83693	250.92435	3.0179999	2.8743293	-86.458908	-456.62219	3.66682	-8.9337797	8.9337797	-0.68826002	37.850826	2.2994394	-0.44446397	32.024212	0.0000318	-0.74764174	0.51323831	3.2614191	0.027045058	-0.2475145	32.468674	2.7304149	-86.592476	-453.66882	3.78389	-8.81215	8.81215	-0.74961001	0.51615214	1263.7117	2.7247722	2.7203619	-81.045273	-447.00827	-0.42192999	-9.0479898	9.0479898	-0.76691002	368.98602	193.44229	175.54375	339.48306	29.502974	136.57025	123.93388	17.898539	12.636368	0.52425367	0.47574633	0.92004311	0.079956889	0.37012309	0.33587691	202.37903	0.92537409	0.008848072	2.8247228	1.4506536	0.26570526	183.9375
0	Nc1ccccc1Cc1ccccc1N	55	8	0.5	1	4	2.7818773	7.5091352	372	20	12	29	37.472763	1.2921642	14	4	0.13333334	12	30	0	4	0.13333334	18	0	8.4806099	7.3259091	4.9391575	4.3618073	0	198.269	15	0	13	0	0	0	2	0	0	0	16	10.673362	8.6733618	7.2708569	6.1161566	0	0.59002918	5	74	1.8472828	1.0995274	-1.0995274	0.11271078	0.27468941	30.631187	34.123089	34.476051	0	0	0	0	28.926888	73.529427	0	0	0	0	13.302238	0.93812591	0.53843969	0.06187408	0.06187408	0.46156028	0	201.68665	115.75855	13.302238	13.302238	99.230331	0	1.099	-1.098	1.099	-1.098	0.11282984	0.27504554	0.93812591	0.53843969	0.06187408	0.06187408	0.46156028	0	201.68665	115.75855	13.302238	13.302238	99.230331	0	0.11282984	0.27504554	11.484375	5.3650794	2.9822485	8.1245642	3.6917632	2.0057402	1.9995978	34.4151	13.984898	6.2431636	0	0	0	2	11	0	0	0	35.484978	146.69353	13.399102	0	2.4417701	65.794373	0	0	0	6.37115	18.868406	0	141.14548	0	5.513495	6.4514799	0	0	0	6.37115	5.513495	225.80826	0	0	52.040001	0.66619134	214.98888	297.61569	2.6059999	1.2665836	-98.469772	-598.25079	45.286572	-8.092	8.092	0.64853001	62.978668	10.339882	-0.66666609	32.595181	0.000491252	-0.46400312	0.01098934	4.1525373	0.29248416	15.879586	33.261848	2.1702781	-98.602081	-593.39783	52.347889	-8.7477703	8.7477703	0.12986	0.028081983	1642.5999	2.8783162	2.3916306	-90.204987	-585.53375	42.127979	-8.5038795	8.5038795	0.34378001	417.74429	262.00287	155.74142	400.82812	16.916162	287.94113	171.00409	106.26143	116.93706	0.62718481	0.37281522	0.95950592	0.040494062	0.6892761	0.40935111	240.40817	0.95328796	0.17360294	2.611069	1.6102269	1.0879197	207.98438
0	c1ccc(cc1)CCc1ccccc1	55	9	0.44444445	0.80000001	5	2.948199	7.2638764	343	15	12	28	28	1	14	3	0.10344828	12	29	0	3	0.10344828	17	0	8.1877165	8.1877165	5.0284739	5.0284739	0	182.26599	14	0	14	0	0	0	0	0	0	0	15	9.6399822	9.6399822	6.9494896	6.9494896	0	0.61744827	4.9068904	66	1.6127447	0.74522322	-0.74522322	0.083235331	0.08284995	17.061544	42.653858	0	0	0	0	0	21.819706	122.54904	0	0	0	0	0	1	0.70739812	0	0	0.29260188	0	204.08415	144.36874	0	0	59.715405	0	0.74800003	-0.75	0.74800003	-0.75	0.082887702	0.082666665	1	0.70739812	0	0	0.29260188	0	204.08415	144.36874	0	0	59.715405	0	0.082887702	0.082666665	10.515555	5.7777777	3.5918367	7.2358561	3.8484161	2.3331056	1.9890417	33.975101	15.304898	6.1378355	0	0	0	0	14	0	0	0	0	194.11902	0	0	3.47174	0	0	0	0	6.37115	37.736813	0	176.43184	0	0	6.0292001	0	0	0	6.37115	0	214.16866	0	0	0	0.62270117	204.08415	292.70218	4.3838	0.14257981	-86.069099	-497.03006	35.54221	-9.3385	9.3385	0.45164999	36.645519	2.1776278	0.19081973	32.158051	0.003611965	-0.47127423	0.02010021	3.3150451	1.4362993	-1.0289143	31.96723	0.065726705	-86.177025	-493.82867	55.48476	-9.2653198	9.2653198	0.24412	0.005278146	2094.5449	3.38994	0.15995938	-81.262016	-487.95847	40.956291	-9.4310598	9.4310598	0.28636	421.03214	244.67177	176.36037	421.03214	0	183.01448	132.27028	68.311394	50.744205	0.58112371	0.41887626	1	0	0.43468055	0.31415719	233.91162	0.87104416	0.088282131	3.3283343	1.0793604	0.98892504	209.25
0	O=C(C=C1Cc2ccccc21)c1ccccc1	55.200001	10	0.5	1	5	3.0781248	7.848321	554	22	12	29	33.8619	1.1676517	12	2	0.064516127	12	31	2	3	0.096774191	17	0	9.3888578	8.9806099	5.726615	5.522491	0	220.271	17	0	16	0	0	0	0	1	0	0	19	11.664926	10.664926	8.3433371	7.7659864	0	0.56150466	5.2479277	90	1.4747792	0.90445083	-0.90445083	0.20603143	0.31761986	10.739311	42.653858	0	8.458519	0	0	0	27.581837	110.29414	0	0	0	13.566921	0	0.9363935	0.7100175	0.063606493	0.063606493	0.28998247	0	199.72766	151.44289	13.566921	13.566921	61.851692	0	0.90399998	-0.90399998	0.90399998	-0.90399998	0.20575221	0.31747788	0.9363935	0.7100175	0.063606493	0.063606493	0.28998247	0	199.72766	151.44289	13.566921	13.566921	61.851692	0	0.20575221	0.31747788	12.055402	5.3254437	2.5599999	7.9409904	3.406234	1.5991392	1.5911101	36.963516	14.076484	6.9150057	1	0	0	0	15	13.566921	0	0	0	182.7276	8.458519	0	3.50897	0	5.6876111	0	0	33.418941	18.868406	0	179.61742	0	0	6.8895502	23.862217	0	0	9.5567245	3.185575	195.30025	5.6876111	0	17.07	0.68207693	213.29459	322.94156	3.8889999	2.3259141	-109.74258	-643.71545	79.317451	-9.2645197	9.2645197	-0.71467	61.765335	21.117561	0.43512201	37.779163	0.000869197	-2.1313486	-0.44600978	3.2786019	0.92937875	0.035147537	37.34404	2.4904203	-109.91061	-639.0321	55.555019	-9.1184301	9.1184301	-0.60944003	0.47321114	2876.1313	3.6134803	2.2169633	-102.82872	-631.36493	72.369293	-9.3285398	9.3285398	-0.77565002	463.48846	240.83658	222.6519	446.12766	17.360813	217.71626	201.27731	18.184681	16.438951	0.5196172	0.4803828	0.96254319	0.03745684	0.46973392	0.43426606	253.12434	0.91600674	0.004014626	3.7380471	1.5192248	0.23684669	240.46875
0	O=C(C)c1c(O)c2ccccc2cc1c1ccccc1	55.200001	9	0.44444445	0.80000001	5	2.8743007	8.3879709	733	34	16	34	42.612118	1.2532976	14	4	0.11111111	17	36	1	4	0.11111111	18	0	11.128964	10.273502	6.4931149	6.0653839	0	262.30798	20	0	18	0	0	0	0	2	0	0	22	14.112519	12.112519	9.6815405	8.5268402	0	0.49991596	5.4594316	106	1.7946721	1.2536497	-1.2536497	0.17338523	0.28597087	15.004698	53.320919	0	8.458519	10.324173	0	0	37.628201	110.29414	0	0	0	13.566921	7.7675405	0.87650961	0.66021776	0.083219051	0.12349042	0.33978224	0.040271364	224.70647	169.25679	21.334461	31.658634	87.108307	10.324173	1.253	-1.253	1.253	-1.253	0.17318435	0.28651237	0.87650961	0.66021776	0.083219051	0.12349042	0.33978224	0.040271364	224.70647	169.25679	21.334461	31.658634	87.108307	10.324173	0.17318435	0.28651237	14.917356	6.405827	2.9789076	10.055938	4.2195845	1.929179	2.121594	42.619102	16.262897	7.9961743	2	0	0	1	16	13.566921	0	0	0	198.53609	16.917038	13.566921	4.415	25.385227	5.6876111	0	0	27.047791	0	0	187.94893	0	38.569443	8.1053305	23.862217	25.385227	0	8.4290028	11.517078	176.43184	5.6876111	33.326015	37.299999	0.7005707	256.36511	374.42044	4.664	3.2272542	-136.02939	-901.89978	-7.0091801	-8.7113504	8.7113504	-0.59053999	72.575478	2.9539268	0.21986869	46.429558	0.005561779	-2.1162016	-0.057641562	5.8103776	0.65998691	17.433691	46.20969	3.0405118	-136.26407	-895.89319	-16.45644	-8.6171904	8.6171904	-0.66813999	0.63732129	2792.0549	3.2625427	3.2048533	-127.26151	-887.58527	-16.036301	-8.7692499	8.7692499	-0.68924999	488.17044	274.3374	213.83305	428.39072	59.779747	343.74475	267.93283	60.504345	75.811943	0.56197053	0.4380295	0.87754327	0.12245671	0.70414907	0.54885095	285.862	0.96100014	0.10013466	3.0795541	1.83892	0.97449601	272.95312
0	O=C1Cc2c1cccc2C	55.5	5	0.40000001	0.66666669	3	2.1166077	6.3344417	109	12	6	18	22.529325	1.2516291	8	1	0.052631579	6	19	1	1	0.052631579	12	0	5.8474059	5.4391575	3.4052479	3.2011237	0	132.162	10	0	9	0	0	0	0	1	0	0	11	7.1378284	6.1378284	4.7876935	4.2103434	0	0.76016748	4.4594316	54	2.0336859	0.57418656	-0.57418656	0.29213217	0.50802428	32.236782	12.796158	0	8.458519	0	0	0	23.164757	36.764713	0	0	0	13.566921	0	0.89316362	0.57876712	0.10683637	0.10683637	0.42123291	0	113.42093	73.496391	13.566921	13.566921	53.491459	0	0.57499999	-0.57499999	0.57499999	-0.57499999	0.29217392	0.50782609	0.89316362	0.57876712	0.10683637	0.10683637	0.42123291	0	113.42093	73.496391	13.566921	13.566921	53.491459	0	0.29217392	0.50782609	6.6942148	2.25	0.92561984	4.6241279	1.4814855	0.58571798	0.68505788	21.976343	9.7036562	4.0068617	1	0	0	0	8	13.566921	0	0	0	99.268044	8.458519	0	1.73379	0	5.6876111	0	0	33.418941	18.868406	0	52.929554	0	33.326015	3.92135	23.862217	0	0	9.5567245	0	71.797958	5.6876111	33.326015	17.07	0.69764483	126.98785	189.44023	1.835	3.2414963	-68.549965	-316.67786	26.75326	-9.6652002	9.6652002	-0.34761	33.714363	18.728367	-0.18807021	15.546506	0.0000407	-2.004272	-2.9221737	2.7530279	0.057311822	-0.39140445	15.734576	2.9107685	-68.721596	-316.10504	4.9172902	-9.6287298	9.6287298	-0.45218	0.57466632	615.09955	2.1573441	2.9581985	-64.257729	-309.59296	12.14416	-9.7263002	9.7263002	-0.41040999	318.70523	192.96222	125.743	280.05725	38.647961	110.95328	72.302231	67.219215	38.651051	0.60545671	0.39454329	0.87873447	0.12126554	0.34813762	0.22686239	160.38553	0.91600257	0.052497592	1.8373181	1.6820445	0.42097279	144.28125
0	Brc1c(C)c(C)cc(C)c1C	55.5	5	0.40000001	0.66666669	3	2.1073608	6.6431947	140	17	6	24	28.714102	1.1964209	13	4	0.16666667	6	24	0	4	0.16666667	18	0	9.0413113	7.0773501	4.5593309	3.5773504	0	213.118	11	1	10	0	0	0	0	0	0	0	11	8.5938578	7.5938582	5.036581	4.4592309	0	0.68403846	4.4594316	54	2.6751878	0.41982141	-0.41982141	0.14839487	0.13185197	53.43684	4.2653861	0	0	0	0	0	127.44971	12.254904	0	0	0	0	0	1	0.70769894	0	0	0.29230103	0	197.40685	139.70462	0	0	57.702225	0	0.42199999	-0.417	0.42199999	-0.417	0.14691943	0.13189448	1	0.70769894	0	0	0.29230103	0	197.40685	139.70462	0	0	57.702225	0	0.14691943	0.13189448	9.090909	3.1640625	1.6	9.0893536	3.1634629	1.5996706	2.6139848	29.31831	15.501691	5.2594309	0	0	0	0	11	0	0	0	0	188.1535	0	0	3.7560799	0	0	0	0	12.7423	0	0	20.698288	0	179.25815	5.3814001	0	0	0	12.7423	3.0551045	17.643185	0	179.25815	0	0.83387911	197.40685	255.57422	3.925	1.532724	-78.622986	-410.92474	3.8419399	-9.0443201	9.0443201	0.20630001	37.214672	3.4353223	-0.45208368	29.170506	0.0000219	-0.24273151	0.48193252	4.4693851	3.6559947	-0.34249723	29.622589	1.3340694	-78.524307	-408.66772	6.5805702	-9.3206797	9.3206797	-0.21273001	0.21743757	1277.1311	2.447979	1.1616458	-75.428024	-405.35306	0.2473	-9.1457796	9.1457796	0.00961	378.95728	202.99478	175.96249	378.95728	0	85.663795	73.376358	27.032286	12.287437	0.53566664	0.46433333	1	0	0.22605133	0.193627	205.42766	1.1127062	0.048278712	2.344852	1.7172363	0.51522064	191.53125
0	O=C(O)CCC(C)Cc1ccccc1	55.5	9	0.44444445	0.80000001	5	2.9979811	7.2692428	353	14	6	30	38.187168	1.2729056	16	7	0.23333333	6	30	1	7	0.23333333	23	0	8.4408836	7.585422	4.9393682	4.5116372	0	192.258	14	0	12	0	0	0	0	2	0	0	14	10.388906	8.3889055	6.6815405	5.5268402	0	0.59167278	4.8073549	62	2.0975263	1.1132112	-1.1132112	0.23319617	0.29757819	51.355175	21.326929	0	0	10.324173	14.708499	0	19.611166	80.022194	0	0	0	13.566921	7.7675405	0.78797066	0.55316621	0.097559027	0.21202937	0.44683379	0.11447034	172.31546	120.96783	21.334461	46.367134	97.714775	25.032671	1.114	-1.114	1.114	-1.114	0.23339318	0.29712746	0.78797066	0.55316621	0.097559027	0.21202937	0.44683379	0.11447034	172.31546	120.96783	21.334461	46.367134	97.714775	25.032671	0.23339318	0.29712746	12.071428	6.4775085	5.480969	9.3661032	4.9183984	4.0931635	3.2904449	33.392689	18.449312	5.7680144	2	0	0	2	11	0	0	0	0	160.29349	14.708499	27.133842	2.72997	0	7.7454643	23.862217	25.385227	7.5963712	18.868406	0	88.215919	37.736813	33.326015	5.61798	23.862217	0	29.796022	3.185575	0	144.82114	7.7454643	33.326015	37.299999	0.67424393	218.6826	285.14606	3.0009999	4.4819722	-104.01414	-579.47345	-93.597343	-9.5973997	9.5973997	0.28036001	22.43574	2.6482899	-1.2327551	21.484856	0.002554794	-3.119807	0.10941079	2.8718269	0.049228556	-4.6811991	22.717611	4.4688497	-104.33086	-575.69122	-79.535812	-9.4997501	9.4997501	0.024979999	0.64396054	2247.7634	3.4192677	4.2969537	-97.864273	-570.14746	-91.179642	-9.7151499	9.7151499	0.13773	422.58093	258.10162	164.47931	322.59857	99.982353	287.52521	183.22995	93.622322	104.29527	0.6107744	0.38922557	0.76340073	0.2365993	0.6804027	0.4335973	242.80902	0.92065185	0.11161686	2.9213908	1.2694869	0.97601068	208.82812
0	O=C(C)CCc1ccc(cc1)CCC(=O)C	55.5	11	0.45454547	0.83333331	6	3.2600389	7.6362495	536	17	6	34	42.612118	1.2532976	18	8	0.23529412	6	34	2	8	0.23529412	26	0	9.9543247	9.1378279	5.6438289	5.2355809	1	218.29599	16	0	14	0	0	0	0	2	0	0	16	11.966255	9.9662552	7.5753875	6.4206867	0	0.54356444	5	72	2.0987968	0.97663254	-0.97663254	0.13375597	0.30481592	77.118034	17.061544	16.917038	0	0	0	0	59.31506	49.019615	0	0	0	27.133842	0	0.88995266	0.54942286	0.11004736	0.11004736	0.45057714	0	219.43129	135.46852	27.133842	27.133842	111.09661	0	0.98000002	-0.97600001	0.98000002	-0.97600001	0.13367347	0.30532786	0.88995266	0.54942286	0.11004736	0.11004736	0.45057714	0	219.43129	135.46852	27.133842	27.133842	111.09661	0	0.13367347	0.30532786	14.0625	7.3499999	6.3699999	10.59404	5.4229527	4.6266308	3.5906863	38.246273	21.593725	6.6361246	2	0	0	0	12	27.133842	0	0	0	189.70193	16.917038	0	2.7297399	0	11.375222	47.724434	0	6.37115	37.736813	0	70.572739	37.736813	66.652031	6.4446001	47.724434	0	0	6.37115	0	146.04636	11.375222	66.652031	34.139999	0.66826463	246.56512	326.66101	1.964	0.23248442	-116.29423	-671.78845	-80.273621	-9.3596897	9.3596897	0.25049001	24.879137	2.3410406	-2.6792831	22.101152	0.00941451	-1.7303139	-0.04691802	2.503912	0.049053218	-2.0294642	24.780436	0.30991289	-116.63632	-665.83728	-70.734367	-9.3841801	9.3841801	-0.056129999	0.046224788	3707.498	4.1211419	0.23987913	-109.46812	-660.6123	-83.008797	-9.5274296	9.5274296	0.10763	490.80872	316.56497	174.24376	432.23215	58.576584	310.23367	170.0619	142.32121	140.17177	0.64498645	0.35501358	0.8806529	0.11934707	0.63208669	0.34649324	278.95364	0.89678049	0.050791778	4.1513305	1.0009886	0.93558663	243.42188
0	[S+2]([O-])([O-])(CC(OCc1ccccc1)COCc1ccccc1)c1ccccc1	55.5	13	0.46153846	0.85714287	7	3.5504599	9.3406296	2261	37	18	52	74.341843	1.4296508	24	10	0.18518518	18	54	0	10	0.18518518	36	0	16.423769	13.566031	10.83578	7.2556543	0	396.50699	28	0	23	0	0	0	0	4	0	1	30	19.658644	15.74443	13.632959	10.082483	0	0.38983503	5.9068904	138	1.4796636	2.5992296	-2.5992296	0.097692221	0.18177494	24.509808	138.69237	8.5307722	4.9049287	10.677375	4.1846013	0	4.4170794	159.31375	6.5127993	0	0	0	37.024036	0.86988407	0.51977068	0.092846163	0.13011594	0.48022932	0.037269775	346.8815	207.26767	37.024036	51.886013	191.49986	14.861977	2.602	-2.595	2.602	-2.595	0.097617216	0.18188825	0.86988407	0.51977068	0.092846163	0.13011594	0.48022932	0.037269775	346.8815	207.26767	37.024036	51.886013	191.49986	14.861977	0.097617216	0.18188825	22.68	12	7.9867673	18.399944	9.6555119	6.3887625	6.3450313	62.59103	36.544968	11.398545	4	0	0	0	23	37.024036	0	0	0	338.14761	6.5127993	0	4.7953	0	48.171688	35.347691	38.159824	6.37115	1.5507339	0	264.64777	0	41.852516	11.00218	70.171463	0	1.5507339	12.839799	0	306.50027	38.159824	6.8792672	52.599998	0.73240501	398.76752	541.37671	4.3887401	4.358573	-205.94823	-1585.1476	-69.423813	-9.5068102	9.5068102	-0.61272001	59.394138	4.3167696	-5.2947626	46.672379	0.005479737	-18.633108	0.39279485	4.7014036	1.4395804	3.3053148	51.96714	6.4252443	-207.70222	-1565.5747	66.520248	-9.32094	9.32094	-1.40539	2.0695081	8390.6465	4.600153	5.0495152	-193.10349	-1550.9514	-53.97538	-9.5721502	9.5721502	-0.55550998	719.62408	428.20752	291.41653	664.70062	54.923412	1114.1959	756.22589	136.791	357.97009	0.59504336	0.40495664	0.92367762	0.076322369	1.5483029	1.0508624	442.00558	1.0260572	0.061191816	3.7492344	3.1658394	0.92744738	386.4375
0	O=C(OC1=CC(c2ccccc21)c1ccccc1)C	55.599998	9	0.44444445	0.80000001	5	2.9485047	8.2189779	673	28	12	33	41.675167	1.2628839	14	4	0.11428571	12	35	2	4	0.11428571	21	0	10.66735	9.850853	6.2997651	5.6873927	1	250.297	19	0	17	0	0	0	0	2	0	0	21	13.242276	11.53517	9.2540197	7.8601732	0	0.51875818	5.3923173	100	1.7025256	1.1776621	-1.1776621	0.22417656	0.23573062	38.017761	51.112381	0	0	0	14.708499	0	16.671984	110.29414	0	0	0	16.070677	0	0.87532508	0.57938856	0.065096296	0.12467492	0.42061147	0.059578627	216.09625	143.03679	16.070677	30.779177	103.83864	14.708499	1.179	-1.178	1.179	-1.178	0.22391857	0.23599321	0.87532508	0.57938856	0.065096296	0.12467492	0.42061147	0.059578627	216.09625	143.03679	16.070677	30.779177	103.83864	14.708499	0.22391857	0.23599321	13.959184	6.1854935	3.0295858	9.6523895	4.1808095	2.0114081	2.1239369	40.8591	18.178898	7.5513177	1	0	0	0	15	13.566921	0	0	0	196.32756	25.670774	0	3.7361	0	7.7454643	34.862103	0	9.5567245	0	4.4107962	181.67528	0	33.326015	7.447	34.862103	0	0	13.967521	5.2434282	176.43184	7.7454643	33.326015	26.299999	0.69909084	246.87544	358.03214	4.2849998	4.4632072	-130.44897	-842.26215	3.6331699	-9.07621	9.07621	-0.35878	61.624916	25.226255	-1.3500099	32.253353	0.095300093	-2.5544658	-0.79766512	4.0305624	0.038462155	0.81710756	33.603363	4.2374382	-130.70058	-836.75879	-7.54211	-9.0005703	9.0005703	-0.46825001	0.76679826	2590.5073	3.2171004	4.1378217	-122.10553	-827.92114	-10.04531	-9.2026501	9.2026501	-0.45699	474.46423	280.51807	193.94617	414.71609	59.74815	330.7308	228.4686	86.571892	102.26221	0.59123123	0.4087688	0.87407237	0.12592761	0.6970616	0.48152962	279.08594	0.98390812	0.19509371	2.5482566	2.0923274	1.12555	254.39062
0	Fc1cccc2CC(O)c21	55.799999	5	0.40000001	0.66666669	3	2.0690141	6.3412924	108	12	6	17	25.835384	1.5197284	7	1	0.055555556	6	18	0	1	0.055555556	12	0	5.3416858	4.5165076	3.2416749	2.7944937	0	138.14099	10	0	8	0	1	0	0	1	0	0	11	7.1378284	5.1378284	4.7876935	3.6329932	0	0.76016748	4.4594316	54	2.046339	0.7709114	-0.7709114	0.27272344	0.50168693	19.440624	21.966473	9.0208454	0	10.324173	0	0	14.463444	24.509808	0	0	11.908636	0	7.7675405	0.74874407	0.49119487	0.16478996	0.25125596	0.5088051	0.086465992	89.401192	58.649426	19.676176	30.000349	60.752117	10.324173	0.77100003	-0.77100003	0.77100003	-0.77100003	0.27237353	0.5019455	0.74874407	0.49119487	0.16478996	0.25125596	0.5088051	0.086465992	89.401192	58.649426	19.676176	30.000349	60.752117	10.324173	0.27237353	0.5019455	6.6942148	2.25	0.92561984	5.0427961	1.6348637	0.65281034	0.82442844	20.10655	8.8554487	3.6628251	1	0	0	1	9	0	0	0	0	97.039055	0	13.566921	1.78197	25.385227	0	0	0	6.37115	18.868406	0	62.050571	6.4686494	14.960114	3.58218	0	40.345341	0	12.839799	9.1210184	71.797958	0	0	20.23	0.78714305	119.40154	175.49669	1.562	2.6562791	-83.454315	-352.98703	-30.33548	-9.5432901	9.5432901	0.13090999	24.8839	7.1038008	1.0776145	15.305875	0.001711048	-3.8994341	-0.73018777	1.6649634	0.016453074	1.537737	14.22826	2.7676032	-83.37326	-352.5838	-51.57626	-9.4864798	9.4864798	-0.12874	0.67390358	611.20703	2.1034534	2.6525099	-77.54406	-342.41846	-34.611118	-9.7167101	9.7167101	0.01708	305.42151	185.81447	119.60706	220.4305	84.991028	143.26295	92.217041	66.20742	51.045918	0.60838693	0.39161304	0.72172546	0.27827454	0.46906635	0.30193365	151.71565	1.0495043	0.064300783	2.0074444	1.3613759	0.5090397	131.625
0	[Si](C)(C)(C)C1=CC2(CCCCC2)CC1=O	56	7	0.42857143	0.75	4	2.6124458	7.5302668	337	22	0	37	46.536564	1.2577449	22	4	0.10526316	0	38	2	4	0.10526316	36	0	11.228239	9.3199911	9.6956882	4.2415638	1	222.403	15	0	13	0	0	0	0	1	0	0	16	11.104448	9.6044483	6.930069	4.5640435	0	0.59002918	5	82	2.0891249	0.8212893	-0.8212893	0.19273169	0.35622165	98.274422	8.9697542	0	8.458519	0	0	0	20.848061	98.312561	0	0	0	13.566921	0	0.94538939	0.53426486	0.054610588	0.054610588	0.46573517	0	234.86331	132.72754	13.566921	13.566921	115.70269	0	0.82599998	-0.82099998	0.82599998	-0.82099998	0.19128329	0.35688186	0.94538939	0.53426486	0.054610588	0.054610588	0.46573517	0	234.86331	132.72754	13.566921	13.566921	115.70269	0	0.19128329	0.35688186	11.484375	3.7855999	2.24	11.984021	3.9628689	2.3509552	3.1660736	43.731445	39.488552	7.0984445	1	0	0	0	13	13.566921	0	0	0	210.7453	8.458519	0	3.7135	0	22.127531	23.862217	0	0	0	0	17.643185	113.21043	85.660507	6.6571002	23.862217	0	0	0	0	130.85362	5.6876111	102.10043	17.07	0.65865493	248.43024	337.66238	1.544	3.4882448	-102.92073	-684.38489	-84.486313	-10.12629	10.12629	0.017270001	13.948892	7.7977309	-0.58082157	11.067428	0.000160941	-1.8630759	-5.872725	5.1799908	0.064931259	-4.2236934	11.64825	3.1370192	-103.48236	-682.22742	-89.691719	-10.33429	10.33429	-0.1513	0.52919668	2086.7336	3.0631142	2.820971	-97.477356	-667.70667	-88.364754	-9.7873096	9.7873096	0.11999	464.31226	351.72095	112.59132	440.13361	24.178644	290.52148	92.437477	239.12962	198.08403	0.75750947	0.24249052	0.94792593	0.052074105	0.62570286	0.19908471	279.11328	0.88009596	0.17277955	3.0898249	1.2916682	1.28434	252.70312
0	O=C1C=CC2C3C=CC(C3)C12	56	5	0.40000001	0.66666669	3	2.0240872	6.6358538	129	13	0	21	25.800104	1.2285764	10	0	0	0	23	3	0	0	20	0	6.2341571	5.8259091	4.2646375	4.0605135	1	146.189	11	0	10	0	0	0	0	1	0	0	13	7.4222851	6.4222851	5.3601732	4.7828231	0	0.75070029	4.7004399	66	1.9270388	0.63156033	-0.63156033	0.25331625	0.46290827	25.592316	17.061544	0	8.458519	0	0	0	20.956217	36.764713	0	0	0	13.566921	0	0.88915932	0.582416	0.11084065	0.11084065	0.41758403	0	108.83331	71.287849	13.566921	13.566921	51.112381	0	0.63300002	-0.63099998	0.63300002	-0.63099998	0.25276461	0.46275753	0.88915932	0.582416	0.11084065	0.11084065	0.41758403	0	108.83331	71.287849	13.566921	13.566921	51.112381	0	0.25276461	0.46275753	6.5088758	2.0250001	0.71111113	5.0762901	1.5356395	0.5258345	0.70866835	25.069929	11.89007	4.2500515	1	0	0	0	9	13.566921	0	0	0	87.876633	8.458519	0	1.5635999	0	5.6876111	23.862217	0	17.643185	0	0	70.572739	18.868406	0	4.1863999	23.862217	0	17.643185	0	0	89.441139	5.6876111	0	17.07	0.71008611	122.40023	205.87503	0.29899999	3.3072689	-75.221466	-393.0719	65.696632	-9.8436203	9.8436203	0.070830002	90.337898	72.932114	-0.019207321	19.151018	0.45005238	-5.5073071	-1.2638608	2.9610598	0.031065369	-3.8924825	19.170225	2.9754748	-75.389801	-392.12268	61.861012	-9.8487797	9.8487797	0.00051	0.55524039	640.48639	2.0931368	3.0930147	-70.655846	-385.53271	52.756828	-10.0102	10.0102	-0.018610001	324.02133	197.25908	126.76225	286.0589	37.962444	124.865	79.986984	70.496826	44.878014	0.60878426	0.39121577	0.88283968	0.11716032	0.38536042	0.24685715	166.31354	0.97887588	0.30520022	1.81235	1.1983957	1.0012316	149.34375
0	O=C1OC(=CCN=[N+]=[N-])C(OC)=C1OC	56	9	0.44444445	0.80000001	5	2.9046116	7.5005641	389	20	0	24	44.754887	1.864787	9	6	0.25	0	24	5	8	0.33333334	19	0	8.2590914	5.2844572	4.0002685	1.4469234	1	211.177	15	0	8	0	0	0	3	4	0	0	15	11.259149	5.7236147	7.239912	1.9082483	0	0.56650949	4.9068904	68	2.4492502	1.3498024	-1.3498024	0.24050128	0.25396663	84.877914	29.857702	16.917038	8.458519	0	0	14.708499	33.735859	9.4210396	0	0	0	16.070677	5.0075121	0.8366313	0.29323757	0.096223377	0.16336869	0.70676243	0.06714531	183.26807	64.235085	21.07819	35.78669	154.81967	14.708499	1.35	-1.349	1.35	-1.349	0.24074075	0.25426242	0.8366313	0.29323757	0.096223377	0.16336869	0.70676243	0.06714531	183.26807	64.235085	21.07819	35.78669	154.81967	14.708499	0.24074075	0.25426242	13.066667	6.5540166	3.2256	9.5516529	4.6729436	2.2530558	2.9756224	26.589136	17.204863	5.0819125	3	0	0	0	4	44.468914	0	0	0	107.42486	60.754829	0	1.2418	0	7.7454643	56.861881	18.439579	0	103.16103	0	64.507896	0	0	4.9232001	56.861881	16.663008	46.864708	15.730285	0	17.643185	26.185041	70.767738	69.480003	0.85539341	219.05476	246.87703	-0.046259999	4.5705786	-132.0865	-670.17548	-14.55179	-9.0451002	9.0451002	-0.94310999	37.307579	21.075945	4.4785843	18.672697	0.000958699	-2.0104351	0.25344232	0.68243259	0.63090003	-3.3778982	14.194112	4.5097275	-132.56015	-667.33337	-44.629589	-9.0505505	9.0505505	-0.96210998	0.45149094	2180.5671	3.2133751	4.4032383	-118.9793	-652.4303	-31.76265	-9.1087999	9.1087999	-0.94787002	416.43973	276.36005	140.07968	356.40555	60.034191	373.08606	188.96748	136.28036	184.11858	0.66362554	0.33637443	0.85583943	0.14416057	0.89589453	0.45376912	221.88333	1.1376538	0.024139587	2.9369643	1.5355861	0.45631379	185.625
0	O=C(Oc1ccccc1C=Cc1ccccc1)C	56	10	0.5	1	5	3.1486831	8.0286398	666	22	12	32	40.697033	1.2717823	14	5	0.15151516	12	33	2	6	0.18181819	19	0	10.16735	9.350853	5.7610898	5.1487174	1	238.286	18	0	16	0	0	0	0	2	0	0	19	12.794683	11.087576	8.7540197	7.3601732	0	0.52150291	5.2479277	86	1.7483493	1.168965	-1.168965	0.22585173	0.23724703	33.752377	55.377766	0	0	0	14.708499	0	14.463444	122.54904	0	0	0	16.070677	0	0.88020021	0.59583563	0.06255085	0.11979979	0.40416437	0.057248935	226.14262	153.08316	16.070677	30.779177	103.83864	14.708499	1.168	-1.169	1.168	-1.169	0.2260274	0.23695466	0.88020021	0.59583563	0.06255085	0.11979979	0.40416437	0.057248935	226.14262	153.08316	16.070677	30.779177	103.83864	14.708499	0.2260274	0.23695466	14.409972	7.5555553	4.8979592	9.7397804	4.9769053	3.1650367	2.6929979	39.099102	18.178898	7.3164573	1	0	0	0	14	13.566921	0	0	0	207.71896	25.670774	0	3.7823	10.999887	7.7454643	23.862217	0	6.37115	0	0	158.78867	35.286369	38.569443	7.3120999	23.862217	10.999887	0	11.614578	0	158.78867	43.031834	33.326015	26.299999	0.68571699	256.92181	347.49905	4.441	1.4385611	-124.91975	-763.60889	-12.94599	-8.8849897	8.8849897	-0.23039	53.988686	5.4625902	-1.9624139	35.000572	0.038687803	-0.90391254	0.19808935	3.4600105	0.15979382	9.8287373	36.962986	1.4410655	-125.17431	-757.45233	-18.420179	-8.8250999	8.8250999	-0.33063999	0.17561969	2816.7598	3.4381566	1.5117453	-116.9724	-750.18976	-16.211691	-9.0152597	9.0152597	-0.33526999	486.58694	283.12686	203.46008	447.99405	38.592899	330.69217	237.84485	79.666771	92.847336	0.58186281	0.41813716	0.92068654	0.079313464	0.6796158	0.48880234	281.73102	0.96882689	0.027466575	3.2000749	2.0729368	0.53034979	245.95312
0	O=C(OCC)C#Cc1cccc(C#CC(=O)OCC)c1	56	14	0.5	1	7	3.5203266	8.3079357	1001	23	6	34	47.670769	1.4020814	14	10	0.29411766	6	34	2	12	0.35294119	24	2	11.356607	9.7236147	6.1294274	4.7355809	0	270.284	20	0	16	0	0	0	0	4	0	0	20	14.794683	11.380469	9.6513968	6.6802001	0	0.4689956	5.321928	88	2.1866815	1.4860855	-1.4860855	0.22846289	0.2054764	61.626385	64.025673	0	0	0	0	29.416998	74.260063	43.871895	0	0	27.133842	0	5.0075121	0.79839563	0.49214694	0.10526333	0.20160435	0.50785303	0.096341029	243.78401	150.27332	32.141354	61.558353	155.06906	29.416998	1.4859999	-1.484	1.4859999	-1.484	0.22880216	0.20552561	0.79839563	0.49214694	0.10526333	0.20160435	0.50785303	0.096341029	243.78401	150.27332	32.141354	61.558353	155.06906	29.416998	0.22880216	0.20552561	18.049999	10.6875	8.1479292	12.428094	7.2001648	5.4020705	4.474216	40.703102	21.052898	7.6573954	2	0	0	0	14	27.133842	0	0	0	233.81888	34.424511	0	1.515816	0	15.490929	69.724205	109.97482	6.37115	0	0	70.572739	0	66.652031	7.3463998	69.724205	0	0	74.493446	0	70.572739	57.343445	66.652031	52.599998	0.72416508	305.34238	373.23532	3.9990001	2.3179479	-152.61316	-840.76282	-42.05534	-9.8306999	9.8306999	-0.88532001	20.334162	2.1358681	-0.37818992	20.919308	0.000187374	-2.564009	0.062712573	1.521592	0.22892785	-4.3055067	21.297497	2.3810482	-153.03836	-837.52625	-56.691959	-9.6053104	9.6053104	-0.88621998	0.14154783	6624.2578	4.9506068	2.1723292	-142.34212	-824.60901	-43.675251	-9.8371401	9.8371401	-0.85376	598.20215	379.38089	218.82127	494.27106	103.93112	563.76001	324.73077	160.55963	239.02925	0.63420182	0.36579818	0.82626086	0.17373914	0.94242388	0.54284453	318.84821	0.99329174	0.03214214	5.3435693	1.7541912	0.95800728	272.10938
0	Brc1ccccc1C(c1oc(C)cc1)c1oc(C)cc1	56.5	8	0.5	1	4	2.8375516	8.3928051	748	28	16	35	49.434677	1.4124194	15	5	0.13513513	16	37	0	5	0.13513513	21	0	12.97661	10.196153	7.31322	5.5147429	0	331.20898	20	1	17	0	0	0	0	2	0	0	22	14.112519	11.698306	9.6478672	7.4375238	0	0.49991596	5.4594316	106	1.7602278	1.3122027	-1.3122027	0.091417357	0.35344732	27.844524	38.388474	33.834076	0	0	0	0	144.60326	36.764713	0	0	0	0	5.0075121	0.98251826	0.65065569	0.017481733	0.017481733	0.34934428	0	281.43506	186.37549	5.0075121	5.0075121	100.06708	0	1.313	-1.311	1.313	-1.311	0.091393754	0.3539283	0.98251826	0.65065569	0.017481733	0.017481733	0.34934428	0	281.43506	186.37549	5.0075121	5.0075121	100.06708	0	0.091393754	0.3539283	14.917356	6.405827	3.2766211	11.942724	5.0640655	2.5664232	3.023937	44.575893	21.520105	8.4518204	0	0	0	0	14	0	0	0	0	235.57899	38.841591	0	5.5054402	0	0	0	0	24.980858	19.014692	4.4107962	144.20058	0	112.60612	8.2700996	19.014692	0	0	29.391655	3.0551045	141.14548	0	112.60612	26.280001	0.83532685	286.44257	396.50226	4.1789999	0.89732099	-146.31027	-963.8656	34.957249	-8.7381697	8.7381697	0.084449999	27.207476	5.1044836	-2.8645267	17.517315	0.036065191	-3.0807905	0.49284497	3.2783217	0.20159738	0.7784453	20.381842	0.69594109	-146.38518	-960.55304	-0.39166	-8.8887901	8.8887901	-0.122	0.65344828	3187.6567	3.1023066	0.88637519	-138.05859	-953.30511	16.35397	-8.8527498	8.8527498	-0.01596	532.05438	293.67773	238.37662	522.99231	9.0620146	385.59888	312.51175	55.301113	73.08712	0.55196941	0.44803059	0.98296785	0.01703212	0.72473586	0.58736807	316.85367	1.1427773	0.16704565	2.8822658	2.2332082	1.1780173	289.82812
0	c1ccc(cc1)C1(C=CC=CC1)c1ccccc1	56.5	8	0.5	1	4	2.7343216	8.082798	549	29	12	34	33.915085	0.99750257	16	2	0.055555556	12	36	2	2	0.055555556	22	0	10.29001	10.29001	6.3718438	6.3718438	0	232.32599	18	0	18	0	0	0	0	0	0	0	20	12.261302	12.261302	8.91745	8.91745	0	0.53921634	5.321928	94	1.7786101	0.96419293	-0.96419293	0.064371184	0.085638218	8.5307722	59.715405	0	0	0	0	0	13.118393	171.56865	0	0	0	0	0	1	0.73018104	0	0	0.26981896	0	252.93323	184.68704	0	0	68.246178	0	0.963	-0.96200001	0.963	-0.96200001	0.064382136	0.086278588	1	0.73018104	0	0	0.26981896	0	252.93323	184.68704	0	0	68.246178	0	0.064382136	0.086278588	13.005	5.9698215	2.6592798	8.8597345	3.9656992	1.7336993	1.9519469	42.348686	17.491312	7.6612854	0	0	0	0	18	0	0	0	0	241.54449	0	0	4.4888	0	0	0	0	6.37115	0	0	247.00458	18.868406	0	7.6560998	0	0	0	6.37115	0	265.87299	0	0	0	0.63699925	252.93323	364.71939	6.3534002	0.25482151	-109.40258	-763.19232	84.708267	-8.9119196	8.9119196	0.26203999	58.792927	4.227314	0.59017527	46.914322	0.055954393	-0.98152155	-0.58331645	9.5727711	0.18114753	-1.3941205	46.324146	0.064474799	-109.49427	-755.43744	93.235161	-8.9576998	8.9576998	0.11673	0.027908167	2043.1423	2.965517	0.24578649	-103.08492	-749.53168	84.100311	-9.0745401	9.0745401	0.090120003	467.99921	278.52728	189.47192	467.99921	0	268.22177	182.27199	89.055367	85.949791	0.59514481	0.40485522	1	0	0.57312441	0.38947073	274.4093	0.89690334	0.25881588	2.400001	2.0122957	1.2209754	259.03125
0	Brc1ccc(C)c(c1O)C(=O)O	56.5	5	0.40000001	0.66666669	3	2.2189748	6.8996458	181	18	6	19	32.304253	1.7002237	7	4	0.21052632	6	19	1	4	0.21052632	12	0	7.9213371	4.6547008	4.0440021	2.4106836	0	231.045	12	1	8	0	0	0	0	3	0	0	12	9.3009653	5.3009648	5.536581	3.2271802	0	0.65002245	4.5849624	58	2.6930974	1.1680979	-1.1680979	0.25171235	0.30642968	15.048366	19.19783	0	0	20.648346	14.708499	0	76.835968	12.254904	0	0	0	13.566921	15.535081	0.65676117	0.62936872	0.1549661	0.3432388	0.37063128	0.1882727	123.33707	118.19288	29.102001	64.458847	69.603043	35.356846	1.169	-1.168	1.169	-1.168	0.251497	0.30650684	0.65676117	0.62936872	0.1549661	0.3432388	0.37063128	0.1882727	123.33707	118.19288	29.102001	64.458847	69.603043	35.356846	0.251497	0.30650684	10.083333	3.8062284	2.0408163	9.3008223	3.482995	1.8558466	2.6995597	24.20355	9.9004488	4.7671223	3	0	0	3	7	0	0	0	0	111.31957	23.167019	40.700764	2.2346201	25.385227	7.7454643	0	25.385227	30.233366	0	0	38.341473	0	84.523537	4.82271	23.862217	25.385227	25.385227	11.614578	3.0551045	35.286369	7.7454643	79.280106	57.529999	1.0271446	187.79591	224.93912	2.365	3.2472541	-105.61012	-484.77267	-104.07425	-9.6829004	9.6829004	-0.79290003	36.920509	4.4475465	0.66941422	24.223341	0.023538707	-4.5032911	0.60462618	1.9109688	0.66562843	5.7104883	23.553926	3.4049232	-105.6534	-481.34229	-110.45299	-9.66043	9.66043	-0.86224997	0.56083816	1586.2332	2.6202047	2.9690993	-99.327011	-476.04092	-106.44567	-9.6790895	9.6790895	-0.70029002	357.64389	145.54689	212.09698	246.55174	111.09214	170.14432	247.72928	66.550087	77.584961	0.4069604	0.59303963	0.68937778	0.31062225	0.47573671	0.69267029	192.1163	1.3555995	0.08449211	1.8450681	1.7420361	0.53631568	170.4375
0	O=C1N(CCCCC1)c1ccccc1	56.5	7	0.42857143	0.75	4	2.6085963	7.3232503	292	21	6	29	39.258541	1.3537427	15	1	0.033333335	6	30	1	1	0.033333335	23	0	8.2777472	7.4222851	5.2318025	4.2642369	0	189.258	14	0	12	0	0	0	1	1	0	0	15	9.8031187	8.2257681	6.8770099	5.2247448	0	0.61744827	4.9068904	68	1.9248919	0.97266293	-0.97266293	0.23420319	0.32093105	71.247047	21.326929	0	0	12.949531	0	0	41.912434	45.466026	0	0	0	13.566921	0	0.87157166	0.48891327	0.065709271	0.12842831	0.5110867	0.06271904	179.95244	100.94538	13.566921	26.516451	105.52351	12.949531	0.97399998	-0.97399998	0.97399998	-0.97399998	0.23408625	0.32032853	0.87157166	0.48891327	0.065709271	0.12842831	0.5110867	0.06271904	179.95244	100.94538	13.566921	26.516451	105.52351	12.949531	0.23408625	0.32032853	10.515555	5.1855955	2.75	8.1589165	3.9374435	2.053688	2.2946625	33.023895	19.336105	5.7642298	1	0	0	0	10	13.566921	0	0	0	162.57596	19.649082	0	2.5936	3.1243138	5.2587838	23.862217	18.439579	0	0	0	88.215919	75.473625	2.7567475	5.7262998	23.862217	0	3.1243138	0	2.7567475	163.68954	23.698362	0	20.309999	0.67440242	206.46889	280.63065	2.3299999	3.6461773	-98.451447	-590.6098	-18.508671	-8.71632	8.71632	0.42451999	43.536755	5.4714851	-1.1976275	31.538994	0.065488808	-0.84207958	1.0144823	3.9910932	0.092749096	1.4552113	32.736622	3.1276371	-98.70105	-587.11249	-17.81848	-9.2803097	9.2803097	0.21856	0.56068307	1405.8878	2.7255127	3.4854977	-91.459236	-577.8642	-22.909901	-8.7035103	8.7035103	0.27699	392.83682	270.72656	122.11025	361.59677	31.240065	263.68768	118.93539	148.61632	144.75229	0.68915784	0.31084219	0.92047572	0.079524279	0.67123973	0.30276027	221.04698	0.94048542	0.076896191	2.6862524	1.4749627	0.74490213	201.23438
0	s1cc([nH0]c1C)C(=O)OCC	56.5	7	0.42857143	0.75	4	2.5412788	6.5809832	163	11	5	20	36.257751	1.8128877	9	5	0.25	5	20	1	5	0.25	14	0	7.272912	4.7844572	4.2093983	1.7457819	0	171.22	11	0	7	0	0	0	1	2	0	1	11	8.2675848	5.1462646	5.236382	2.0260386	0	0.68403846	4.4594316	50	2.2785947	0.98920202	-0.98920202	0.31470379	0.3139773	25.592316	27.747452	6.6995511	19.760618	0	0	14.708499	46.170967	14.230966	0	0	0	19.249496	2.503756	0.79360914	0.46503738	0.12313374	0.20639083	0.53496265	0.083257094	140.20187	82.15519	21.753254	36.461754	94.508438	14.708499	0.98799998	-0.991	0.98799998	-0.991	0.31477731	0.31382442	0.79360914	0.46503738	0.12313374	0.20639083	0.53496265	0.083257094	140.20187	82.15519	21.753254	36.461754	94.508438	14.708499	0.31477731	0.31382442	9.090909	4.1326532	2.5	7.8076897	3.4900007	2.0796483	2.4771674	23.925137	16.312862	4.5852861	2	0	0	0	5	19.249496	0	0	0	118.42055	32.587418	0	1.62822	0	24.530994	10.999887	20.926258	27.548538	0	0	15.81601	0	97.929718	4.2807498	34.862103	16.78553	0	3.6863215	0	15.81601	28.671722	97.929718	39.189999	0.82010734	176.66362	208.77754	1.094	2.6495926	-89.421158	-417.65912	-53.899632	-9.8062801	9.8062801	-0.70547998	10.474545	3.7370961	2.4227428	8.7719917	0.001266925	-1.6520964	-0.13067999	0.91079658	0.14687206	-2.8159261	6.3492489	1.8999511	-91.18956	-418.3266	-63.618622	-10.13708	10.13708	-0.93742001	0.37046951	1210.6196	2.6590507	1.7805036	-82.540962	-405.30386	-52.393799	-10.08247	10.08247	-1.0217299	370.97546	253.92255	117.05291	319.59009	51.385368	250.87547	115.99944	136.86963	134.87604	0.68447262	0.31552738	0.86148578	0.13851421	0.67625898	0.31268764	191.65511	1.0880826	0.058169089	2.8909838	1.2980988	0.69725525	157.35938
0	O=C1C=C2CCCC(O)C2(C)CC1	57	6	0.5	1	3	2.3204713	7.1285686	216	22	0	29	36.827702	1.2699207	16	2	0.06666667	0	30	2	2	0.06666667	28	0	8.0456963	7.1902347	5.0472569	4.5849338	0	180.24699	13	0	11	0	0	0	0	2	0	0	14	9.4746914	7.4746914	6.1268458	4.9721451	0	0.64772749	4.8073549	70	2.1413717	0.95228475	-0.95228475	0.22032596	0.41052032	64.151329	13.4357	0	8.458519	10.324173	0	0	47.060158	20.956217	0	0	0	13.566921	7.7675405	0.8295362	0.48110363	0.11487399	0.1704638	0.51889634	0.055589821	154.06192	89.350838	21.334461	31.658634	96.36972	10.324173	0.954	-0.95300001	0.954	-0.95300001	0.22012578	0.41028333	0.8295362	0.48110363	0.11487399	0.1704638	0.51889634	0.055589821	154.06192	89.350838	21.334461	31.658634	96.36972	10.324173	0.22012578	0.41028333	9.5510206	3.2925169	1.5306122	8.3064671	2.8274076	1.3003311	1.8065976	31.632689	18.449312	5.0949755	2	0	0	1	10	13.566921	0	0	0	134.92648	8.458519	13.566921	1.8268	25.385227	5.6876111	30.330866	0	0	3.185575	0	17.643185	94.342026	33.326015	5.0288801	23.862217	25.385227	0	9.6542244	0	111.98521	5.6876111	33.326015	37.299999	0.69694561	185.72057	258.62421	0.93300003	2.4990027	-98.456223	-586.51666	-94.9142	-10.06422	10.06422	-0.10283	26.983038	4.9036279	-0.39152136	21.214853	0.2606028	-3.825125	0.23128323	3.700659	0.055852793	-3.3279877	21.606375	2.0429945	-98.781326	-579.60126	-78.049896	-10.19296	10.19296	-0.28801	0.25775701	1049.6804	2.4132068	2.1275485	-92.720085	-577.17798	-91.46109	-10.26414	10.26414	-0.19701999	363.05414	258.33817	104.71596	290.81827	72.235847	246.45462	99.794312	153.62221	146.66031	0.71156931	0.28843072	0.80103284	0.19896716	0.67883712	0.27487448	206.54532	0.97102761	0.37216824	1.8606937	1.5110945	1.1351272	185.625
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N(C)C1CCCCC1	57	14	0.5	1	7	3.5287848	9.9974375	3324	82	0	49	88.330948	1.8026724	14	11	0.22448979	0	49	1	11	0.22448979	48	0	16.893742	9.6128845	9.1623383	4.8164964	0	559.26001	35	0	16	0	17	0	1	1	0	0	35	28.267584	9.6902342	15.176538	4.8551717	0	0.31599712	6.129283	194	3.5367315	3.9911404	-3.9911404	0.11533962	0.084493354	81.834671	4.2653861	0	0	0	12.949531	24.677876	17.402626	26.103939	0	202.44681	0	13.566921	0	0.86641973	0.67716062	0.035399869	0.13358024	0.32283935	0.098180369	332.05344	259.52029	13.566921	51.194328	123.72746	37.627407	3.993	-3.9909999	3.993	-3.9909999	0.1152016	0.084439993	0.86641973	0.67716062	0.035399869	0.13358024	0.32283935	0.098180369	332.05344	259.52029	13.566921	51.194328	123.72746	37.627407	0.1152016	0.084439993	33.028572	9.6321545	4.8188233	29.416386	8.5483618	4.2656641	7.1846256	48.8661	38.693897	7.9571857	1	0	0	0	32	13.566921	0	0	0	346.76617	12.949531	0	6.7869	0	28.911123	27.844185	0	0	32.897186	0	0	94.342026	254.32193	8.0326996	23.862217	257.44623	20.528027	3.9819686	0	94.342026	5.2587838	32.897186	20.309999	1.206949	383.24774	463.36673	9.4812002	4.6541824	-477.76996	-3549.2195	-830.38416	-10.2287	10.2287	-1.08813	53.073193	13.027641	9.4832335	32.426224	0.046976149	4.3286576	0.80579168	4.4006944	0.65363419	2.365865	22.942989	4.8239827	-473.6969	-3456.9617	-769.64075	-10.85204	10.85204	-1.75736	0.57667702	8062.1548	3.7968085	4.3884106	-436.12772	-3405.9749	-883.45764	-10.16973	10.16973	-1.5761	582.38861	211.82114	370.5675	561.53326	20.855364	845.80176	1478.9349	158.74637	633.13312	0.36371097	0.63628906	0.96418995	0.035810046	1.4522979	2.5394297	391.12308	1.634591	0.12336139	3.5986784	1.7241119	1.2639581	342.14062
0	O=C1CCCCC1c1ccccc1	57.200001	7	0.42857143	0.75	4	2.5574133	7.0980163	240	17	6	27	32.059444	1.1873868	14	1	0.035714287	6	28	1	1	0.035714287	21	0	7.7007771	7.2925286	4.9539595	4.7498355	0	174.243	13	0	12	0	0	0	0	1	0	0	14	9.0960121	8.0960121	6.3770099	5.7996597	0	0.64772749	4.8073549	64	1.9017943	0.77195489	-0.77195489	0.18224192	0.38443643	47.089787	21.326929	8.458519	0	0	0	0	19.611166	69.97583	0	0	0	13.566921	0	0.92464042	0.57298452	0.075359575	0.075359575	0.42701548	0	166.46223	103.15392	13.566921	13.566921	76.875237	0	0.77499998	-0.77100003	0.77499998	-0.77100003	0.18193549	0.385214	0.92464042	0.57298452	0.075359575	0.075359575	0.42701548	0	166.46223	103.15392	13.566921	13.566921	76.875237	0	0.18193549	0.385214	9.5510206	4.4814816	2.2684309	7.2521281	3.3166602	1.6424671	1.8502188	31.257101	16.262897	5.4226389	1	0	0	0	11	13.566921	0	0	0	146.69353	8.458519	0	2.9133	0	5.6876111	23.862217	0	3.185575	0	4.4107962	88.215919	75.473625	0	5.2658	23.862217	0	0	7.5963712	0	163.68954	5.6876111	0	17.07	0.66320741	180.02916	262.72775	2.6400001	2.8338265	-88.8936	-510.35577	-31.44599	-9.4175301	9.4175301	0.47762001	24.656656	2.2977455	0.64953661	24.009174	0.20813295	-1.0633109	0.14617686	2.7350795	0.075401105	-4.7396522	23.359636	2.368866	-89.104675	-505.87988	-25.51466	-9.3239603	9.3239603	0.21471	0.56044704	1231.7776	2.6588173	2.6781547	-83.758423	-500.8902	-28.933649	-9.54842	9.54842	0.31525001	384.10358	258.78912	125.31445	355.69836	28.405201	200.56157	96.617439	133.47469	103.94414	0.67374831	0.32625172	0.92604804	0.07395193	0.52215493	0.25154006	210.20468	0.92813581	0.15708646	2.6466727	1.1424401	1.0489858	187.73438
0	OC1(C)Cc2cc(C)cc(C)c21	57.5	6	0.5	1	3	2.2917132	6.8806396	178	16	6	26	30.854715	1.1867199	14	4	0.14814815	6	27	0	4	0.14814815	21	0	7.809021	7.3618073	4.3354139	4.1118073	0	162.23199	12	0	11	0	0	0	0	1	0	0	13	8.9307213	7.9307213	5.504837	5.004837	0	0.68129086	4.7004399	68	2.1063113	0.74700218	-0.74700218	0.28195038	0.51390439	55.62056	8.5307722	0	0	10.324173	0	0	65.077194	24.509808	0	0	0	0	7.7675405	0.89471161	0.56657463	0.045204785	0.10528842	0.4334254	0.060083628	153.73833	97.354538	7.7675405	18.091713	74.475502	10.324173	0.74800003	-0.74800003	0.74800003	-0.74800003	0.28208557	0.51336896	0.89471161	0.56657463	0.045204785	0.10528842	0.4334254	0.060083628	153.73833	97.354538	7.7675405	18.091713	74.475502	10.324173	0.28208557	0.51336896	8.5917158	2.4943311	1.2345679	6.9343848	1.9700359	0.9585309	1.1384156	29.497103	15.304898	4.9132113	1	0	0	1	11	0	0	0	0	144.48499	0	13.566921	2.37851	25.385227	0	0	0	12.7423	18.868406	0	35.286369	0	99.978043	4.9307799	0	25.385227	0	12.7423	0	54.154774	0	99.978043	20.23	0.66044086	171.83005	245.64197	2.4860001	1.7174405	-83.28521	-465.99435	-5.9215899	-9.1489401	9.1489401	0.38815001	29.368416	6.9688005	-0.90399402	18.85227	0.023120711	-0.48483774	-0.47142249	2.4413521	0.13618377	1.5542938	19.756264	1.4524521	-83.553062	-463.28641	-22.920971	-9.2720804	9.2720804	0.038800001	0.35216361	963.89911	2.4375162	1.5855037	-78.594902	-457.70935	-18.93033	-9.2634201	9.2634201	0.26951	376.39923	251.03542	125.36381	337.93268	38.466553	187.77449	93.772125	125.67161	94.002365	0.66693926	0.33306074	0.89780384	0.10219615	0.49887055	0.24912944	207.98975	0.90058529	0.10930958	2.360626	1.6212635	0.78047013	180.14062
0	O=C(OCC)C(Cc1ccccc1)(Cc1ccccc1)C(=O)C	57.5	10	0.5	1	5	3.0589368	8.8034506	1128	35	12	45	57.832443	1.2851654	22	10	0.2173913	12	46	2	10	0.2173913	32	0	13.619568	12.394823	7.8437352	6.9426875	1	310.39301	23	0	20	0	0	0	0	3	0	0	24	16.708897	14.001789	11.081352	9.018404	0	0.43892586	5.5849624	112	2.1419845	1.6282136	-1.6282136	0.16965376	0.19329154	42.653858	66.135925	8.458519	0	0	14.708499	0	59.31506	122.54904	0	0	0	27.133842	2.503756	0.8708837	0.61579984	0.086291641	0.12911631	0.38420013	0.042824678	299.1124	211.50169	29.637598	44.346096	131.9568	14.708499	1.63	-1.6339999	1.63	-1.6339999	0.16932516	0.19277845	0.8708837	0.61579984	0.086291641	0.12911631	0.38420013	0.042824678	299.1124	211.50169	29.637598	44.346096	131.9568	14.708499	0.16932516	0.19277845	19.326389	9.4746094	5.2349792	14.241593	6.8770709	3.7563293	4.2582803	52.275448	27.882553	9.3043928	2	0	0	0	18	27.133842	0	0	0	274.99438	25.670774	0	3.61024	0	13.433075	58.724319	20.926258	6.37115	37.736813	0	176.43184	0	66.652031	9.0038996	58.724319	0	0	6.37115	0	214.16866	34.359333	66.652031	43.369999	0.68626034	343.4585	452.29626	4.2709999	2.6662073	-165.8463	-1271.0664	-81.166962	-9.3660498	9.3660498	0.24484999	60.144238	6.4592962	-2.1937225	43.476444	0.056250188	-1.0175387	0.31375387	6.6225305	0.5600881	3.2159598	45.670166	2.3877423	-166.23891	-1249.7466	-54.268131	-9.3355799	9.3355799	0.015690001	0.56073022	3649.2087	3.4288099	2.6416376	-155.64522	-1247.78	-77.816811	-9.5305004	9.5305004	0.10779	547.42291	333.49722	213.92569	518.02179	29.401129	543.60046	349.55457	119.57155	194.04591	0.60921311	0.39078686	0.94629174	0.053708255	0.99301744	0.63854575	360.19006	0.93965054	0.2611399	3.0138924	1.8035648	1.5401547	330.32812
0	ClC(=Cc1ccccc1)c1cc2c([nH0](c(c3ccccc3)c2OC(=O)C)C(=O)C)cc1[N+](=O)[O-]	57.5	14	0.5	1	7	3.4991717	9.9306555	3175	58	21	53	87.048088	1.6424167	19	9	0.16071428	22	56	4	10	0.17857143	30	0	19.075115	15.005553	10.696437	8.0534182	1	474.89999	34	0	26	1	0	0	2	5	0	0	37	24.405048	17.543242	16.273766	11.237184	0	0.34317648	6.2094536	180	1.6016014	2.3655477	-2.3655477	0.11903648	0.11719296	79.759651	79.605438	8.458519	0	12.949531	21.408051	0	26.718348	152.13098	0	0	0	63.568645	0	0.77974266	0.54525065	0.14297968	0.22025733	0.45474938	0.077277653	346.67294	242.41798	63.568645	97.926224	202.1812	34.357582	2.365	-2.3670001	2.365	-2.3670001	0.1192389	0.11702577	0.77974266	0.54525065	0.14297968	0.22025733	0.45474938	0.077277653	346.67294	242.41798	63.568645	97.926224	202.1812	34.357582	0.1192389	0.11702577	27.046019	12.029903	6.123457	19.360813	8.5176878	4.3023334	4.8502755	66.819069	28.258932	12.940167	2	0	0	0	22	27.133842	0	0	0	311.29123	92.650009	0	6.5387998	10.999887	21.988956	23.862217	50.935009	30.233366	0	0	225.87825	17.643185	113.80085	13.18039	54.810047	12.898981	50.935009	11.614578	16.916779	211.71822	30.647432	105.80067	94.120003	0.79238278	444.59918	599.33154	7.2379999	9.7786045	-259.04233	-2095.8157	26.497601	-9.1535997	9.1535997	-1.0517	107.58901	11.162225	-7.0508366	53.776855	0.15401867	-3.0746028	0.61070484	7.1607046	0.19552006	34.724506	60.827694	8.5950041	-258.71964	-2071.3076	3.7844801	-9.1570196	9.1570196	-1.08619	1.7518721	10361.762	4.6710629	9.2691202	-237.54153	-2057.717	-17.968639	-9.1566896	9.1566896	-1.15821	733.40192	409.5231	323.87881	598.9552	134.44669	968.52209	766.62109	85.644295	201.901	0.55838835	0.44161162	0.81668073	0.18331924	1.3205885	1.0452948	469.36456	1.118975	0.053542107	4.6633754	2.1401956	1.0790663	424.40625
0	O=[N+]([O-])c1cc(ccc1CCC(=O)C)CCC(=O)C	57.5	11	0.45454547	0.83333331	6	3.2361398	8.187109	776	24	6	36	55.327461	1.5368739	17	9	0.25	6	36	3	9	0.25	27	0	11.140685	9.0604782	6.149251	5.1522474	1	263.293	19	0	14	0	0	0	1	4	0	0	19	14.413849	9.8364992	8.8967543	6.2540202	0	0.48546076	5.2479277	88	2.461977	1.3098642	-1.3098642	0.20957457	0.22727023	91.581474	16.824192	16.917038	0	0	6.6995511	0	57.106522	24.509808	0	0	0	61.064888	0	0.75331783	0.51940084	0.22229384	0.24668214	0.48059914	0.024388302	206.93904	142.68121	61.064888	67.764442	132.02226	6.6995511	1.313	-1.311	1.313	-1.311	0.20944402	0.22730739	0.75331783	0.51940084	0.22229384	0.24668214	0.48059914	0.024388302	206.93904	142.68121	61.064888	67.764442	132.02226	6.6995511	0.20944402	0.22730739	17.052631	8.3232002	6.3209877	12.686603	6.0816455	4.5538979	4.0608115	40.283482	21.756519	7.2028561	2	0	0	0	12	27.133842	0	0	0	177.92148	57.547638	0	2.6379399	0	18.460838	47.724434	50.935009	6.37115	37.736813	0	52.929554	37.736813	69.408775	7.1100402	54.810047	0	50.935009	6.37115	2.7567475	128.40317	11.375222	66.652031	79.959999	0.75105745	274.70346	350.56305	1.934	6.8706484	-152.31146	-917.29456	-70.185364	-10.11902	10.11902	-0.95113999	42.795723	7.4780588	-2.6527824	27.871435	0.053907372	-6.1175423	0.74260151	3.5531154	1.4706541	3.0966065	30.524218	6.4433885	-152.7661	-906.03973	-47.008518	-10.25517	10.25517	-1.16743	1.520357	4296.8232	4.0397463	6.804132	-141.17171	-898.51343	-84.68808	-10.21358	10.21358	-1.05158	513.04706	286.33081	226.71623	366.306	146.74103	375.95233	297.22498	59.614574	78.727371	0.55809855	0.44190145	0.71398133	0.28601864	0.73278338	0.57933283	299.91812	1.0298711	0.040681537	3.9746797	1.4279608	0.80167955	255.65625
0	FC(F)(F)C(=O)OC1OC(=O)c2ccccc21	57.5	8	0.5	1	4	2.848175	7.8839836	505	25	6	22	40.523685	1.8419857	5	3	0.13043478	6	23	2	3	0.13043478	15	0	8.1536379	5.3867512	4.4708734	2.6160254	1	246.14	17	0	10	0	3	0	0	4	0	0	18	12.629392	6.2151785	7.8928652	3.6051717	0	0.54234898	5.1699252	90	1.9850332	1.7714957	-1.7714957	0.27042297	0.15588833	2.2085397	23.535469	0	0	11.154908	14.708499	23.754002	12.254904	36.764713	0	35.725906	0	32.141354	0	0.57472306	0.60799956	0.16718668	0.42527694	0.39200044	0.25809023	110.48953	116.88688	32.141354	81.758766	75.36142	49.617409	1.773	-1.7690001	1.773	-1.7690001	0.27016357	0.15602034	0.57472306	0.60799956	0.16718668	0.42527694	0.39200044	0.25809023	110.48953	116.88688	32.141354	81.758766	75.36142	49.617409	0.27016357	0.15602034	13.432098	4.9382715	2.8797061	9.9437046	3.5807369	2.0536792	2.0944581	25.812965	14.823035	4.9570575	2	0	0	0	11	27.133842	0	0	0	127.13097	34.424511	0	2.0566001	0	23.250444	45.861992	0	30.233366	0	0	70.572739	8.5265026	44.880341	4.6856499	69.724205	44.880341	7.7595162	14.897653	0	70.572739	15.490929	0	52.599998	1.0013924	192.24829	245.79774	2.3947599	4.8499336	-177.18945	-862.27905	-265.13406	-10.66602	10.66602	-1.13337	38.28101	12.098369	4.1283798	21.799175	0.014958749	-2.8197041	-0.074510418	1.6266488	0.72124642	2.8163702	17.670795	5.3450475	-176.74983	-858.09717	-269.95505	-10.5307	10.5307	-1.22812	0.69189698	2245.2764	3.0202565	4.4418383	-162.95091	-835.61786	-276.07578	-10.67865	10.67865	-1.12976	393.04465	138.87225	254.17241	274.88962	118.15504	246.22049	449.63098	115.30016	203.41049	0.35332435	0.64667565	0.69938523	0.3006148	0.6264441	1.1439692	210.42006	1.3663769	0.093994491	2.5660107	1.4937242	0.7867009	180.14062
0	OC1Cc2ccccc21	58	5	0.40000001	0.66666669	3	2.0374763	6.0111661	82	9	6	17	21.486868	1.2639334	8	1	0.055555556	6	18	0	1	0.055555556	12	0	5.0410719	4.5938582	3.1360259	2.8778272	0	120.15099	9	0	8	0	0	0	0	1	0	0	10	6.2675848	5.2675848	4.3770099	3.7996597	0	0.80634952	4.321928	48	1.9813217	0.6782769	-0.6782769	0.30996799	0.57033926	17.232086	26.231859	0	0	10.324173	0	0	4.4170794	49.019615	0	0	0	0	7.7675405	0.84267032	0.53224611	0.06754832	0.15732971	0.46775386	0.089781389	96.900642	61.204235	7.7675405	18.091713	53.788116	10.324173	0.67799997	-0.67799997	0.67799997	-0.67799997	0.30973452	0.57079649	0.84267032	0.53224611	0.06754832	0.15732971	0.46775386	0.089781389	96.900642	61.204235	7.7675405	18.091713	53.788116	10.324173	0.30973452	0.57079649	5.7600002	2	0.79778391	4.2849545	1.4251543	0.54496801	0.67852461	20.216345	8.745656	3.6075165	1	0	0	1	8	0	0	0	0	91.918068	0	13.566921	1.37157	25.385227	0	0	0	6.37115	18.868406	0	70.572739	6.4686494	0	3.5216801	0	25.385227	0	12.839799	0	89.441139	0	0	20.23	0.69711578	114.99236	172.35445	1.411	1.3352944	-63.016068	-281.89969	12.65896	-9.4094801	9.4094801	0.35554999	24.236429	6.6597958	0.53076625	14.98621	0.000652421	-1.7755554	-0.60358834	1.645607	0.039093513	1.5477518	14.455443	1.3922654	-63.194782	-281.50443	-5.6753898	-9.3361397	9.3361397	0.14334001	0.32439944	489.29233	2.017997	1.248765	-59.121979	-275.55753	7.3747702	-9.50455	9.50455	0.22634999	299.89117	194.00601	105.88517	251.83351	48.057674	131.53607	71.790146	88.120842	59.74593	0.64692134	0.35307863	0.83974963	0.16025038	0.43861267	0.23938732	148.10522	0.93994182	0.07140132	1.9167817	1.4056062	0.51218373	127.82812
0	CC1c2ccccc2C=C1c1ccccc1	58	8	0.5	1	4	2.7729602	7.7047305	415	24	12	30	29.903749	0.99679166	14	2	0.0625	12	32	1	2	0.0625	19	0	9.350853	9.350853	5.7200847	5.7200847	0	206.28799	16	0	16	0	0	0	0	0	0	0	18	10.957819	10.957819	7.8601732	7.8601732	0	0.58587331	5.1699252	86	1.6823493	0.7392627	-0.7392627	0.084760033	0.083492413	17.061544	42.653858	0	0	0	0	0	21.089062	129.04181	0	0	0	0	0	1	0.71543264	0	0	0.28456739	0	209.84628	150.13087	0	0	59.715405	0	0.74000001	-0.73699999	0.74000001	-0.73699999	0.085135132	0.084124833	1	0.71543264	0	0	0.28456739	0	209.84628	150.13087	0	0	59.715405	0	0.085135132	0.084124833	11.111111	4.704	2.0799999	7.6025982	3.1284554	1.3539428	1.4865243	37.495102	15.304898	6.7666011	0	0	0	0	16	0	0	0	0	198.53609	0	0	4.3442998	0	0	0	0	9.5567245	0	4.4107962	161.97423	17.643185	33.326015	6.9169998	0	0	0	13.967521	3.185575	158.78867	17.643185	33.326015	0	0.64111835	209.84628	321.76276	5.3875999	0.45617759	-97.131592	-611.36102	66.721138	-8.4546099	8.4546099	-0.37402999	50.767075	15.500091	0.14308769	32.368355	0.022622401	0.55367941	-0.51383209	3.6380537	0.039555151	-0.2482166	32.225269	0.11643453	-97.234215	-607.09009	60.285488	-8.4645796	8.4645796	-0.43481001	0.038998473	2032.8818	3.1392007	0.4030062	-91.51104	-600.14032	59.994461	-8.61936	8.61936	-0.49247	443.03003	245.0941	197.93593	443.03003	0	181.36963	145.87878	47.158161	35.490849	0.5532223	0.4467777	1	0	0.40938452	0.32927516	246.89383	0.89067203	0.059080407	3.0796747	1.530005	0.74855989	231.60938
0	CC=1Cc2ccccc2C=1c1ccccc1	58.200001	8	0.5	1	4	2.7057326	7.7181115	405	24	12	30	29.903749	0.99679166	14	2	0.0625	12	32	1	2	0.0625	19	0	9.4032593	9.4032593	5.6951408	5.6951408	0	206.28799	16	0	16	0	0	0	0	0	0	0	18	10.957819	10.957819	7.8601732	7.8601732	0	0.58587331	5.1699252	86	1.7307861	0.71213716	-0.71213716	0.087582082	0.086672328	21.326929	38.388474	0	0	0	0	0	36.28315	112.50268	0	0	0	0	0	1	0.71359688	0	0	0.28640312	0	208.50124	148.78583	0	0	59.715405	0	0.71100003	-0.71200001	0.71100003	-0.71200001	0.087201126	0.087078653	1	0.71359688	0	0	0.28640312	0	208.50124	148.78583	0	0	59.715405	0	0.087201126	0.087078653	11.111111	4.704	2.0799999	7.6025982	3.1284554	1.3539428	1.4865243	37.495102	15.304898	6.7719474	0	0	0	0	16	0	0	0	0	198.53609	0	0	3.8817599	0	0	0	3.185575	9.5567245	22.05398	0	158.78867	0	33.326015	6.7221999	0	0	3.185575	12.7423	0	177.65706	0	33.326015	0	0.64111835	208.50124	321.76276	5.1915998	0.8267678	-97.136147	-615.65625	64.125862	-8.6245699	8.6245699	0.01381	48.371464	13.78054	0.199513	28.88821	0.0000776	-0.14093354	-0.94788808	3.3437939	0.11018506	3.3067307	28.688698	0.12567021	-97.247887	-612.94147	53.01244	-8.6950598	8.6950598	-0.20788001	0.047769833	1790.9264	2.9464691	0.76650769	-91.51741	-604.56561	56.606819	-8.7748404	8.7748404	-0.10871	446.646	265.91949	180.72652	446.646	0	189.06876	128.67728	85.192963	60.391472	0.5953697	0.40463033	1	0	0.42330784	0.28809679	248.74153	0.87787962	0.1240859	2.7209768	1.7893553	0.95848662	234.98438
0	O=C1OC(CC1)(c1ccc(OC)cc1)C(C)(C)C(=O)OCC	58.799999	11	0.45454547	0.83333331	6	3.0726247	8.6548471	976	39	6	44	61.010986	1.3866134	22	10	0.22222222	6	45	2	10	0.22222222	37	0	13.471963	11.430721	7.407249	5.4855809	1	306.358	22	0	17	0	0	0	0	5	0	0	23	16.380468	12.259149	10.369357	6.4292517	0	0.4530769	5.523562	114	2.2193382	1.8237282	-1.8237282	0.14858076	0.19076975	89.148987	61.798286	0	0	0	29.416998	0	91.662697	24.509808	0	0	0	27.133842	7.5112681	0.80656517	0.45539209	0.10461053	0.19343482	0.54460794	0.088824295	267.11978	150.81761	34.645111	64.062111	180.36427	29.416998	1.821	-1.823	1.821	-1.823	0.14881933	0.19089413	0.80656517	0.45539209	0.10461053	0.19343482	0.54460794	0.088824295	267.11978	150.81761	34.645111	64.062111	180.36427	29.416998	0.14881933	0.19089413	18.340265	7.2664361	3.4404707	15.004827	5.8843775	2.7654738	4.0133667	48.599445	31.714554	8.2832861	2	0	0	0	14	27.133842	0	0	0	243.00175	45.386787	0	3.1283	10.999887	15.490929	69.724205	20.926258	3.185575	35.383869	0	70.572739	37.736813	105.22147	8.0529003	69.724205	10.999887	0	8.4290028	0	108.30955	36.417187	135.36191	61.830002	0.7328496	331.18188	418.03665	3.092	2.1146219	-176.99806	-1306.9789	-184.48299	-9.1463203	9.1463203	0.18833999	61.630211	13.806518	-1.6365089	38.940456	0.007631	-2.7923179	0.89233232	6.878212	0.18108809	1.1050611	40.576965	1.8847212	-177.59277	-1285.9315	-161.6817	-9.08041	9.08041	-0.10805	0.42414439	3278.1426	3.2711413	2.0383682	-165.73648	-1285.7819	-188.08459	-9.2649899	9.2649899	0.058010001	534.01984	379.20889	154.81091	454.82266	79.197166	690.53943	282.22031	224.39798	408.31912	0.71010268	0.28989732	0.85169619	0.14830379	1.293097	0.52848279	338.36581	1.0085859	0.25525999	2.7030599	2.1758475	1.3656741	303.75
0	O=C(O)CCCc1ccc(OC)cc1	59	10	0.5	1	5	3.0911796	7.2468467	364	15	6	28	38.494335	1.3747976	14	7	0.25	6	28	1	7	0.25	21	0	8.1944313	6.9307213	4.5685773	3.5284741	0	194.23	14	0	11	0	0	0	0	3	0	0	14	10.388906	7.6817985	6.7195454	4.4494896	0	0.59167278	4.8073549	62	2.0554647	1.2339666	-1.2339666	0.2103764	0.28194618	59.291286	38.316223	0	0	10.324173	14.708499	0	44.120975	24.509808	0	0	0	13.566921	10.271297	0.77280891	0.42987007	0.11081915	0.22719109	0.57012993	0.11637194	166.2383	92.469002	23.838217	48.870888	122.64018	25.032671	1.233	-1.232	1.233	-1.232	0.21086781	0.28246754	0.77280891	0.42987007	0.11081915	0.22719109	0.57012993	0.11637194	166.2383	92.469002	23.838217	48.870888	122.64018	25.032671	0.21086781	0.28246754	12.071428	6.4775085	4.8888888	9.3661032	4.9183984	3.651001	3.2904449	31.101103	18.178898	5.4935536	2	0	0	2	9	0	0	0	0	148.52643	25.670774	27.133842	2.1024699	10.999887	7.7454643	23.862217	25.385227	3.185575	54.252274	0	70.572739	37.736813	5.2434282	5.3567801	23.862217	10.999887	25.385227	8.4290028	0	127.17796	7.7454643	35.383869	46.529999	0.71571684	215.10918	271.37827	2.1570001	4.7609062	-111.13816	-582.21027	-119.87436	-8.9771795	8.9771795	0.32554001	29.857506	9.3869934	-1.7843056	23.526224	0.013172691	-3.4905338	0.41436943	2.400888	1.4034941	-5.8841419	25.31053	4.6424408	-111.51511	-577.09583	-113.29782	-8.9624901	8.9624901	0.01045	0.75527674	2408.0237	3.5210502	4.5758367	-104.09785	-571.53296	-117.2577	-9.0812397	9.0812397	0.21044999	422.33624	283.578	138.75822	318.15009	104.18614	349.6517	170.95013	144.81979	178.70155	0.67145079	0.32854918	0.75330997	0.24669003	0.82789886	0.40477258	232.36115	0.97956812	0.037710737	3.3747387	1.2219929	0.65534902	198.28125
0	[Si](C)(C)(C)C1=CC2CCCCC2C1=O	59	6	0.33333334	0.5	4	2.4593339	7.3367205	273	21	0	34	43.515625	1.2798713	20	4	0.11428571	0	35	2	4	0.11428571	33	0	10.468726	8.5604782	9.2646379	3.8105135	1	208.37599	14	0	12	0	0	0	0	1	0	0	15	10.344935	8.8449354	6.4990187	4.1329932	0	0.61744827	4.9068904	76	2.1116552	0.78166854	-0.78166854	0.20605129	0.37391067	81.042336	8.9697542	0	8.458519	0	0	0	20.848061	89.611244	0	0	0	13.566921	0	0.93902421	0.55742919	0.060975794	0.060975794	0.44257084	0	208.92992	124.02623	13.566921	13.566921	98.470604	0	0.78799999	-0.77999997	0.78799999	-0.77999997	0.20431472	0.37435898	0.93902421	0.55742919	0.060975794	0.060975794	0.44257084	0	208.92992	124.02623	13.566921	13.566921	98.470604	0	0.20431472	0.37435898	10.515555	3.5387523	1.8834721	11.007969	3.7181568	1.9845365	2.9235253	40.637859	37.302139	6.6500912	1	0	0	0	12	13.566921	0	0	0	183.54538	8.458519	0	3.1793001	0	22.127531	23.862217	0	8.8215923	0	0	17.643185	75.473625	85.660507	6.1883998	23.862217	0	8.8215923	0	0	93.116806	5.6876111	102.10043	17.07	0.66524237	222.49684	313.23322	1.1160001	3.342531	-96.151344	-609.44672	-71.376793	-10.00754	10.00754	0.038789999	23.407644	15.072182	0.14651099	11.487638	0.14347349	-2.0039794	-6.1558681	5.0573225	0.075905763	-2.1971025	11.341126	3.0347681	-96.691811	-607.31018	-81.572906	-10.27176	10.27176	-0.12456	0.53157353	1790.5244	2.9313407	2.7291284	-90.975319	-594.33813	-73.710678	-9.71278	9.71278	0.14103	449.90155	334.92285	114.97871	428.51959	21.38195	263.91919	89.683395	219.94412	174.23579	0.74443585	0.25556415	0.95247418	0.047525842	0.58661544	0.19934005	264.03638	0.89805144	0.13024196	3.0130029	1.4264494	1.0873642	232.03125
0	N(CC1(C)CCC(C)C1(C)C)c1ccccc1	59	9	0.44444445	0.80000001	5	2.9253745	7.8641815	523	27	6	42	46.380928	1.1043078	25	7	0.1627907	6	43	0	7	0.1627907	37	0	11.585422	11.085422	6.7456174	6.1420641	0	231.383	17	0	16	0	0	0	1	0	0	0	18	12.518661	11.811555	7.9561253	7.0478768	0	0.54234898	5.1699252	90	1.892768	0.96828282	-0.96828282	0.1318669	0.29696468	100.93421	21.326929	8.6190128	0	0	0	0	41.912434	111.75542	0	0	0	0.13689101	0	0.99951917	0.54026312	0.000480851	0.000480851	0.45973688	0	284.548	153.80475	0.13689101	0.13689101	130.88016	0	0.972	-0.96899998	0.972	-0.96899998	0.13168724	0.29721361	0.99951917	0.54026312	0.000480851	0.000480851	0.45973688	0	284.548	153.80475	0.13689101	0.13689101	130.88016	0	0.13168724	0.29721361	13.432098	4.9382715	2.5599999	11.59672	4.2216897	2.1714082	2.8798678	45.929825	27.990175	7.3434639	0	0	0	1	15	0	0	0	5.6825762	250.8013	6.6995511	0	4.5609002	0	18.01075	0	18.439579	4.4107962	0	0	88.215919	37.736813	136.06081	7.52177	0	0	4.4107962	0	20.767498	125.95274	18.439579	133.30406	12.03	0.61611313	284.68491	375.55276	4.77	1.8956215	-112.76836	-835.7746	-4.3038101	-8.1195202	8.1195202	0.77991003	72.093689	13.846403	-0.71883994	36.394417	0.000392198	1.436235	0.29594222	6.9920115	0.048127867	14.564526	37.113255	1.1837099	-113.04534	-825.46747	29.697359	-8.5414896	8.5414896	0.42037001	0.048898857	2538.9158	3.3125193	1.3944318	-106.00205	-820.67755	-9.1545897	-8.4440498	8.4440498	0.47913	484.75821	327.89096	156.86726	484.75821	0	318.70999	152.00438	171.02368	166.70563	0.67640102	0.32359898	1	0	0.65746176	0.31356743	295.17722	0.85831517	0.17341982	2.9959168	1.5108587	1.2476108	269.57812
0	O=C(C)C(C(=O)C)C(c1oc(C)cc1)c1oc(C)cc1	59.5	8	0.5	1	4	2.7763407	8.4048882	741	28	10	38	52.362595	1.3779631	18	9	0.23076923	10	39	2	9	0.23076923	27	0	12.097095	10.464102	6.5341458	5.309401	1	274.31598	20	0	16	0	0	0	0	4	0	0	21	14.861443	11.447229	9.3967543	6.6090608	0	0.48464775	5.3923173	102	2.1910303	1.6262298	-1.6262298	0.087039538	0.28538269	59.715405	17.061544	50.751118	0	0	0	0	124.01032	0	0	0	0	27.133842	5.0075121	0.88669842	0.55045056	0.11330155	0.11330155	0.44954941	0	251.53839	156.15167	32.141354	32.141354	127.52807	0	1.631	-1.626	1.631	-1.626	0.087063149	0.28536284	0.88669842	0.55045056	0.11330155	0.11330155	0.44954941	0	251.53839	156.15167	32.141354	32.141354	127.52807	0	0.087063149	0.28536284	16.371881	6.8400002	3.8144045	11.836827	4.8533549	2.6694868	2.8724163	43.370274	25.425726	7.6873465	2	0	0	0	10	27.133842	0	0	0	185.28485	55.758629	0	3.41554	0	11.375222	47.724434	0	26.206079	19.014692	4.4107962	70.572739	0	133.30406	7.3585	66.739128	0	4.4107962	26.206079	0	70.572739	11.375222	133.30406	60.419998	0.727543	283.67975	377.04437	0.90200001	3.429589	-155.04352	-1051.2277	-74.862907	-8.85748	8.85748	0.38317001	12.468346	6.119916	-9.6626949	2.6030445	0.018431835	-3.0738487	0.28174666	1.8717581	0.55645299	1.5734488	12.265739	2.9636185	-155.57825	-1040.9261	-100.71358	-9.0021896	9.0021896	0.17938	0.47382241	2713.4009	3.1450779	3.598963	-145.10748	-1033.3724	-99.958023	-8.9906502	8.9906502	0.27482	523.62421	318.52078	205.10339	475.85828	47.7659	519.50739	333.49811	113.4174	186.00929	0.60830039	0.39169961	0.90877825	0.09122172	0.99213791	0.63690358	314.75305	0.99575883	0.30228999	2.7301743	2.0129521	1.5010746	275.48438
0	O=C(OC)CCC(C)C1CCC2C3C=CC4CCCCC4(C)C3CCC21C	59.5	14	0.5	1	7	3.4632087	9.2047396	1796	53	0	67	75.454445	1.1261858	40	9	0.12857144	0	70	2	9	0.12857144	68	0	18.006367	17.189871	11.650449	10.833953	1	372.59299	27	0	25	0	0	0	0	2	0	0	30	19.233841	17.526733	12.897849	11.205144	0	0.41024774	5.9068904	152	1.4785652	1.5759782	-1.5759782	0.16619156	0.20211063	182.98749	21.326929	0	0	0	14.708499	0	60.909191	98.155464	0	0	0	13.566921	2.503756	0.9219116	0.44432747	0.040772144	0.078088373	0.55567253	0.037316229	363.37906	175.13533	16.070677	30.779177	219.0229	14.708499	1.58	-1.577	1.58	-1.577	0.16582279	0.20228282	0.9219116	0.44432747	0.040772144	0.078088373	0.55567253	0.037316229	363.37906	175.13533	16.070677	30.779177	219.0229	14.708499	0.16582279	0.20228282	20.280001	7.679584	3.3361549	19.013109	7.181313	3.1137426	5.0570035	72.275719	46.60228	11.09429	1	0	0	0	24	13.566921	0	0	0	326.83694	17.212255	0	6.4007001	0	7.7454643	34.862103	0	26.464777	35.383869	0	35.286369	188.68405	99.978043	11.0154	34.862103	0	26.464777	0	0	223.97043	7.7454643	135.36191	26.299999	0.64801067	394.15823	574.97968	6.2839999	1.6681834	-190.56711	-1747.0609	-123.24443	-9.02209	9.02209	0.97733998	447.38513	238.15089	-1.9919361	112.77186	0.21249461	-2.4290366	1.8371842	79.842102	0.10324396	15.399035	114.59811	1.6921413	-191.16914	-1710.1344	-73.22744	-9.48456	9.48456	0.54957002	0.19619666	8437.2783	4.7586508	1.490787	-180.76292	-1732.4048	-123.14218	-9.1879797	9.1879797	0.85802001	655.1521	517.01062	138.14143	617.72711	37.424961	816.87677	217.84904	378.8692	599.02777	0.78914601	0.21085401	0.94287592	0.057124082	1.2468507	0.33251676	426.2955	0.91902536	0.067995906	4.4796562	1.5331964	1.1681162	405.42188
0	O=[N+]([O-])c1ccccc1C(C#N)C(=O)OCC	59.5	8	0.5	1	4	2.8015974	7.9101877	506	25	6	27	47.108932	1.7447753	10	7	0.25925925	6	27	2	7	0.25925925	18	1	9.1212788	6.5938582	4.9097676	3.4004824	1	234.211	17	0	11	0	0	0	2	4	0	0	17	12.836499	7.5520415	8.1125908	4.4318519	0	0.52255934	5.0874629	78	2.7125556	1.4971769	-1.4971769	0.18963653	0.20989324	25.051062	71.345078	0	0	0	21.408051	0	18.747677	36.764713	0	17.742489	0	47.497971	2.503756	0.70376861	0.51130921	0.20742372	0.29623139	0.48869079	0.08880768	169.65102	123.25661	50.001724	71.409775	117.80418	21.408051	1.4960001	-1.495	1.4960001	-1.495	0.18983957	0.21003345	0.70376861	0.51130921	0.20742372	0.29623139	0.48869079	0.08880768	169.65102	123.25661	50.001724	71.409775	117.80418	21.408051	0.18983957	0.21003345	15.058824	7.4380164	4	10.38765	4.999382	2.6331391	3.0548139	31.43593	15.72207	6.0355597	2	0	0	0	10	31.30941	0	0	0	143.44553	57.842854	0	1.765084	0	14.83108	34.862103	119.52237	3.185575	0	4.4107962	70.572739	0	36.082764	5.8083401	41.94772	31.059357	50.935009	24.198118	2.7567475	70.572739	28.671722	33.326015	95.910004	0.8139137	241.06079	287.759	1.554	8.017539	-140.38411	-807.19141	-21.96549	-10.67337	10.67337	-1.1744699	36.222523	7.1191549	-4.7418303	23.015982	0.16820437	-5.6950774	1.2021666	3.2573409	1.7698479	1.4596746	27.757812	8.0332499	-140.74678	-797.88983	-6.72438	-10.54681	10.54681	-1.2681299	1.6365809	1829.7041	2.795032	8.3757458	-128.02013	-786.48975	-25.935221	-10.79296	10.79296	-1.32122	433.18219	235.59592	197.58626	346.5033	86.678886	352.45151	295.39145	38.009663	57.060043	0.54387259	0.45612741	0.79990202	0.20009801	0.81363344	0.68191046	245.07835	1.1423185	0.22605911	2.5626862	1.5388834	1.2184464	205.03125
0	ClC1OC(=O)c2ccccc21	59.5	5	0.40000001	0.66666669	3	2.1151943	6.6342177	137	15	6	16	26.39036	1.6493975	5	0	0	6	17	1	0	0	10	0	6.3371415	4.3867512	3.6646297	2.3660254	1	168.57899	11	0	8	1	0	0	0	2	0	0	12	7.8449349	5.1378284	5.2876935	3.3164966	0	0.71860999	4.5849624	58	2.1077495	0.85663188	-0.85663188	0.34538576	0.3353377	2.2085397	23.535469	0	7.2161355	0	14.708499	0	12.254904	66.346657	0	0	0	16.070677	0	0.7837643	0.66510928	0.11290275	0.21623567	0.33489075	0.10333292	111.56171	94.672241	16.070677	30.779177	47.668644	14.708499	0.85699999	-0.85500002	0.85699999	-0.85500002	0.34539089	0.33567253	0.7837643	0.66510928	0.11290275	0.21623567	0.33489075	0.10333292	111.56171	94.672241	16.070677	30.779177	47.668644	14.708499	0.34539089	0.33567253	7.6388888	2.8027682	1.2098299	6.3341284	2.2760167	0.96423846	1.3105983	21.197966	8.7600346	4.2059121	1	0	0	0	8	13.566921	0	0	0	108.00273	17.212255	0	2.1898999	0	7.7454643	10.999887	0	30.233366	0	0	70.572739	6.7836809	39.148643	4.0562501	34.862103	0	0	13.154831	0	70.572739	7.7454643	39.148643	26.299999	0.87971836	142.34088	191.62837	2.4170001	5.2554021	-91.363861	-395.57822	-46.067261	-10.43106	10.43106	-0.95337999	25.373732	10.159202	0.15398303	13.755362	0.002843607	-2.4241917	-0.27071798	1.3446667	0.056624442	0.38237712	13.601378	5.3261342	-90.718323	-394.01373	-60.564281	-10.32479	10.32479	-1.1479	0.73947519	871.02728	2.273077	4.761919	-83.623947	-385.77435	-53.761398	-10.41509	10.41509	-0.97030997	323.51764	135.07773	188.4399	253.81551	69.702126	115.76162	161.11612	53.362167	45.354496	0.41752818	0.58247179	0.78454924	0.21545076	0.35782167	0.49801341	161.47293	1.1718318	0.05071111	1.8491838	1.5082585	0.41642007	143.85938
0	ClC1(Cc2ccccc21)c1ccccc1	60	8	0.5	1	4	2.7025421	7.514926	346	22	12	26	30.854715	1.1867199	11	1	0.035714287	12	28	0	1	0.035714287	16	0	9.0371523	7.9032593	5.5120873	4.9451408	1	214.69499	15	0	14	1	0	0	0	0	0	0	17	10.303119	9.3031187	7.3054786	6.8054786	0	0.61261392	5.0874629	84	1.6980041	0.72357535	-0.72357535	0.13685146	0.14872599	17.232086	38.388474	0	0	0	0	0	6.6256189	110.29414	29.581947	0	0	0	0	1	0.72481728	0	0	0.27518275	0	202.12225	146.50169	0	0	55.62056	0	0.72500002	-0.72299999	0.72500002	-0.72299999	0.13655172	0.1493776	1	0.72481728	0	0	0.27518275	0	202.12225	146.50169	0	0	55.62056	0	0.13655172	0.1493776	10.173011	3.7855999	1.5555556	7.9963245	2.9198756	1.181329	1.5565516	34.154724	12.445277	6.3871312	0	0	0	0	15	0	0	0	0	194.29251	0	0	4.0365701	0	0	0	0	9.5567245	18.868406	0	158.78867	0	39.148643	6.3337998	0	0	0	9.5567245	0	177.65706	0	39.148643	0	0.72836721	202.12225	294.76202	4.513	1.5846097	-100.40172	-577.45331	80.962509	-9.4963398	9.4963398	0.01545	43.563381	10.673262	0.63513505	28.543491	0.017907273	-0.23189922	-5.0989046	7.56809	0.03885676	1.859534	27.908356	2.3873005	-99.65815	-572.53613	63.94418	-9.4890804	9.4890804	-0.29201999	0.26241013	1717.3909	2.8282878	1.4172289	-92.928802	-565.2229	71.045769	-9.5877304	9.5877304	-0.09967	420.42877	201.49211	210.31166	420.42877	0	146.08177	152.05533	8.8195543	5.9735532	0.47925386	0.50023139	1	0	0.34745905	0.36166728	238.36156	0.97678822	0.10166112	2.737839	1.546339	0.87294191	219.79688
0	O=C(N1c2ccccc2C(C)(C1=C)C(=O)OC)C	60	7	0.42857143	0.75	4	2.5878942	8.1023035	516	35	6	33	49.803791	1.5092058	15	6	0.17647059	6	34	3	7	0.20588236	25	0	10.688466	9.0165081	5.622345	3.9309037	1	245.278	18	0	14	0	0	0	1	3	0	0	19	13.499636	10.215178	8.4406118	5.1705561	0	0.52150291	5.2479277	96	2.3626654	1.4718736	-1.4718736	0.18897121	0.21576305	76.037201	45.088024	0	0	12.949531	14.708499	0	33.211121	59.065979	0	0	0	27.133842	2.503756	0.7883411	0.45037171	0.10948586	0.21165888	0.54962832	0.10217303	213.40233	121.9147	29.637598	57.295628	148.78326	27.65803	1.472	-1.472	1.472	-1.472	0.1888587	0.21603261	0.7883411	0.45037171	0.10948586	0.21165888	0.54962832	0.10217303	213.40233	121.9147	29.637598	57.295628	148.78326	27.65803	0.1888587	0.21603261	14.409972	5.1747918	2.0767982	10.69199	3.7662063	1.4899731	2.2371244	38.147896	22.210106	6.8386536	2	0	0	0	10	27.133842	0	0	0	189.32629	43.56089	0	1.9974999	3.1243138	13.004248	58.724319	0	3.185575	38.140617	0	70.572739	0	101.50957	6.8109999	58.724319	0	3.1243138	5.9423227	2.7567475	70.572739	13.004248	134.13669	46.610001	0.73123991	270.69797	335.42752	2.711	2.7312918	-137.28517	-884.05957	-58.160629	-8.6779203	8.6779203	0.045460001	65.654129	22.011501	-1.834944	32.37067	0.12623721	-0.39892599	-1.3052709	6.1542177	0.16239104	6.2967739	34.205616	1.3738774	-137.6749	-877.6778	-64.775627	-8.5315199	8.5315199	-0.05711	0.55780458	2008.6088	2.8616624	2.6012638	-127.1733	-865.65485	-79.581833	-8.5930099	8.5930099	-0.05748	455.79831	308.27576	147.52257	397.18307	58.615261	453.78189	217.15323	160.75317	236.62868	0.67634243	0.32365757	0.87140089	0.12859912	0.99557608	0.47642392	269.4451	1.0308505	0.22151804	2.4104137	2.0523558	1.1344782	237.9375
0	P(CCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	60	12	0.5	1	6	3.470005	9.451972	2324	42	24	55	65.381386	1.1887525	26	8	0.13793103	24	58	0	8	0.13793103	34	0	18.351606	15.668325	13.223383	8.6427345	1	412.453	29	0	27	0	0	0	0	0	2	0	32	19.727558	18.572857	14.415816	12.265986	0	0.38828552	6	146	1.347465	1.6751336	-1.6751336	0.09117683	0.037757002	25.592316	85.307716	0	20.475479	0	0	0	0	289.15924	0	0	0	0	0	1	0.68759894	0	0	0.31240109	0	420.53476	289.15924	0	0	131.37552	0	1.682	-1.675	1.682	-1.675	0.09096314	0.037611939	1	0.68759894	0	0	0.31240109	0	420.53476	289.15924	0	0	131.37552	0	0.09096314	0.037611939	22.203125	12.142772	6.4910836	17.759773	9.6305351	5.1159587	5.8977976	72.116615	39.643383	13.404886	0	0	0	0	29	0	0	0	0	402.02811	0	0	5.6423001	1.4256408	0	0	32.07848	0	0	0	352.86368	18.868406	47.297157	13.2495	0	0	0	0	1.4256408	371.73209	32.07848	47.297157	27.18	0.68199331	420.53476	604.77576	5.8540001	1.5661896	-176.36279	-1506.589	128.00935	-8.2996998	8.2996998	0.28479001	86.463966	5.5125651	2.1602085	65.387566	0.029191419	1.1365222	-0.3342706	7.7217083	0.21669081	8.1472054	63.227356	1.9043537	-179.19664	-1485.3357	45.956249	-9.0437698	9.0437698	0.057999998	0.065171294	8741.0664	4.6035724	1.214777	-166.49342	-1453.4261	114.60146	-8.6591101	8.6591101	0.11588	733.61731	435.37128	298.24603	733.61731	0	732.29449	499.56213	137.12524	232.73238	0.59345829	0.40654171	1	0	0.99819684	0.68095738	467.81967	0.95103729	0.2289115	4.0821486	2.074363	1.9530916	433.6875
0	OCC(CCC(O)(C)C(O)C(C)C)C(C)C	60	8	0.5	1	4	2.9115047	7.7022142	468	22	0	44	52.748451	1.1988285	28	15	0.3488372	0	43	0	15	0.3488372	43	0	11.272362	9.9307213	6.2328262	5.434793	0	232.364	16	0	13	0	0	0	0	3	0	0	15	12.930721	9.9307213	7.2192497	5.434793	0	0.521222	4.9068904	72	4.2617707	1.5903409	-1.5903409	0.13220997	0.24820171	108.78979	17.701086	0	0	30.972517	0	0	36.150303	74.990707	0	0	0	0	23.30262	0.81406701	0.46057007	0.079828911	0.18593296	0.53942996	0.10610405	237.63188	134.44363	23.30262	54.275139	157.46339	30.972517	1.586	-1.589	1.586	-1.589	0.13240857	0.24858402	0.81406701	0.46057007	0.079828911	0.18593296	0.53942996	0.10610405	237.63188	134.44363	23.30262	54.275139	157.46339	30.972517	0.13240857	0.24858402	16	6.6666665	5.2644629	16	6.6666665	5.2644629	6.6666665	43.956203	30.609797	6.5885005	3	0	0	3	13	0	0	0	0	215.80185	0	40.700764	1.799	76.155678	0	6.4686494	20.926258	13.232388	0	0	0	37.736813	166.63008	6.61164	0	76.155678	13.232388	6.4686494	0	37.736813	20.926258	166.63008	60.689999	0.65080291	291.90701	357.04202	2.654	0.47378686	-130.70616	-908.74017	-203.29256	-10.59973	10.59973	3.08724	46.652073	6.9317565	2.6184719	27.413218	0	-0.083064787	0.53696895	5.9726706	0.20613648	5.7974601	24.794744	0.75928587	-131.28407	-892.46643	-153.51718	-11.00871	11.00871	2.72457	0.23540397	2471.5481	3.2613704	0.7015276	-123.82381	-895.49438	-185.40128	-10.7302	10.7302	2.73177	479.53366	359.46298	120.07069	381.90714	97.626518	570.10828	190.79233	239.39229	379.31595	0.74960947	0.25039053	0.7964136	0.20358637	1.1888807	0.39787054	306.24603	0.89124388	0.16117461	2.8018632	1.7250986	1.1248516	260.71875
0	Oc1ccc(cc1)Cc1ccc(OCC#C)cc1	60	13	0.46153846	0.85714287	7	3.3823667	7.9796562	723	22	12	32	40.697033	1.2717823	14	6	0.18181819	12	33	0	7	0.21212122	20	1	9.9658279	9.1103659	5.7084756	4.9920697	0	238.286	18	0	16	0	0	0	0	2	0	0	19	12.794683	11.087576	8.7751884	7.2895899	0	0.52150291	5.2479277	86	1.6198981	1.32333	-1.32333	0.16421698	0.27191427	8.5307722	59.5709	19.216679	0	10.324173	0	0	62.138008	64.82811	25.854858	0	0	0	10.271297	0.9210099	0.62551022	0.039393652	0.078990102	0.37448981	0.03959645	240.13933	163.09227	10.271297	20.595469	97.642525	10.324173	1.321	-1.324	1.321	-1.324	0.16426949	0.27190334	0.9210099	0.62551022	0.039393652	0.078990102	0.37448981	0.03959645	240.13933	163.09227	10.271297	20.595469	97.642525	10.324173	0.16426949	0.27190334	14.409972	7.5555553	4.8979592	9.9722996	5.1041665	3.25	2.8277931	39.099102	17.220898	7.2655387	1	0	0	1	14	0	0	0	0	213.96895	19.420795	13.566921	2.994978	36.385113	0	0	37.956833	37.859333	18.868406	0	141.14548	0	10.486856	7.1682801	0	36.385113	0	33.88858	0	160.01389	52.41444	0	29.459999	0.68288386	260.7348	348.94073	3.908	0.63885993	-124.85629	-737.02026	20.800579	-8.8753996	8.8753996	0.32098001	46.95903	7.6221399	-0.56769389	34.721275	0.002374899	-2.579499	0.31053591	3.3086271	0.085482292	0.99407852	35.288971	0.56597352	-125.11332	-735.1391	14.01049	-8.73841	8.73841	0.12763	0.32063678	3806.1943	3.9966509	0.39535806	-116.90934	-723.89923	17.326651	-9.00105	9.00105	0.23253	499.22687	259.91522	239.31165	445.12848	54.098408	343.34802	316.84863	20.603592	26.499409	0.52063549	0.47936451	0.89163566	0.10836437	0.68775952	0.6346786	285.51556	0.98060077	0.10221718	3.7688065	1.3139989	1.204941	243
0	O=C(Oc1cc(cc2ccccc12)c1ccccc1)C	60.099998	9	0.44444445	0.80000001	5	2.9997556	8.3710165	781	30	16	34	42.612118	1.2532976	14	4	0.11111111	17	36	1	4	0.11111111	18	0	11.16735	10.350853	6.5051069	5.8927345	1	262.30798	20	0	18	0	0	0	0	2	0	0	22	13.949383	12.242276	9.7371836	8.3433371	0	0.49991596	5.4594316	104	1.679337	1.1783868	-1.1783868	0.22404628	0.23531793	33.752377	55.377766	0	0	0	14.708499	0	31.135427	110.29414	0	0	0	16.070677	0	0.88222504	0.60266668	0.061493631	0.11777496	0.39733329	0.056281328	230.55971	157.50024	16.070677	30.779177	103.83864	14.708499	1.178	-1.179	1.178	-1.179	0.22410867	0.23494487	0.88222504	0.60266668	0.061493631	0.11777496	0.39733329	0.056281328	230.55971	157.50024	16.070677	30.779177	103.83864	14.708499	0.22410867	0.23494487	14.917356	6.8400002	3.6213019	10.055938	4.5055785	2.3452017	2.2653909	42.619102	18.178898	8.0311403	1	0	0	0	16	13.566921	0	0	0	212.13605	25.670774	0	4.4320998	10.999887	7.7454643	23.862217	0	0	0	0	205.5921	0	38.569443	8.0692997	23.862217	10.999887	0	5.2434282	11.517078	194.07503	7.7454643	33.326015	26.299999	0.6965909	261.33887	376.5596	5.0929999	1.4017682	-136.03148	-883.13257	-8.12362	-8.6168699	8.6168699	-0.51626998	64.798782	5.085165	-2.1742055	44.977547	0.028429754	-0.70799249	-0.65969819	6.0837679	0.053000659	9.2835703	47.151752	1.3628272	-136.26025	-876.63751	-14.42181	-8.5445204	8.5445204	-0.58757001	0.17684284	3147.1443	3.463798	1.4879614	-127.25661	-866.97363	-13.43125	-8.7403402	8.7403402	-0.61684	507.35513	293.41202	213.94313	467.07599	40.279163	345.63934	252.23895	79.468872	93.400383	0.57831681	0.42168319	0.92060953	0.079390466	0.68125719	0.49716449	293.19574	0.9838087	0.047341842	3.221765	2.2290964	0.70099741	266.625
0	CC1=CC(c2ccccc21)c1ccccc1	60.5	8	0.5	1	4	2.729423	7.7132759	409	24	12	30	29.903749	0.99679166	14	2	0.0625	12	32	1	2	0.0625	19	0	9.350853	9.350853	5.6873927	5.6873927	0	206.28799	16	0	16	0	0	0	0	0	0	0	18	10.957819	10.957819	7.8601732	7.8601732	0	0.58587331	5.1699252	86	1.7113103	0.77148294	-0.77148294	0.08083225	0.089213677	17.061544	42.653858	0	0	0	0	0	27.581837	122.54904	0	0	0	0	0	1	0.71543264	0	0	0.28456739	0	209.84628	150.13087	0	0	59.715405	0	0.77200001	-0.76999998	0.77200001	-0.76999998	0.080310881	0.08961039	1	0.71543264	0	0	0.28456739	0	209.84628	150.13087	0	0	59.715405	0	0.080310881	0.08961039	11.111111	4.704	2.0799999	7.6025982	3.1284554	1.3539428	1.4865243	37.495102	15.304898	6.7685494	0	0	0	0	16	0	0	0	0	198.53609	0	0	4.2354002	0	0	0	0	9.5567245	0	4.4107962	179.61742	0	33.326015	6.8378	0	0	0	13.967521	3.185575	176.43184	0	33.326015	0	0.64111835	209.84628	321.76276	5.0005999	0.20172754	-97.128731	-618.36798	68.069221	-8.76194	8.76194	0.038899999	45.04953	14.74976	0.17837206	30.558092	0.001574585	0.76853317	-0.96855897	3.7072666	0.033382766	-2.9986029	30.379721	0.22896506	-97.233673	-615.4281	60.572479	-8.7431898	8.7431898	-0.13049001	0.015900467	1752.8588	2.9149861	0.22072834	-91.509102	-607.24292	61.02581	-8.9169798	8.9169798	-0.1008	436.20413	257.50452	178.69963	436.20413	0	198.79349	137.59871	78.804886	61.194771	0.5903303	0.40966973	1	0	0.45573497	0.31544569	247.64499	0.90217519	0.16807011	2.6944389	1.7057773	1.1046218	228.65625
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)OCCC(C)C	60.5	10	0.5	1	5	3.2070608	8.3467693	872	27	6	34	59.141441	1.7394542	14	9	0.2647059	6	34	3	9	0.2647059	25	0	11.067532	7.7236147	5.9194336	4.0449996	0	282.25198	20	0	12	0	0	0	2	6	0	0	20	15.284093	8.4222851	9.3074379	4.8457718	0	0.4689956	5.321928	94	2.5409317	1.8002841	-1.8002841	0.16343987	0.17298336	62.898281	58.797733	0	0	0	28.107601	0	8.701313	37.495354	0	0	0	81.429016	2.503756	0.59976012	0.46485913	0.2998316	0.40023988	0.53514087	0.10040829	167.89268	130.12944	83.93277	112.04037	149.80362	28.107601	1.798	-1.8	1.798	-1.8	0.16351502	0.17277777	0.59976012	0.46485913	0.2998316	0.40023988	0.53514087	0.10040829	167.89268	130.12944	83.93277	112.04037	149.80362	28.107601	0.16351502	0.17277777	18.049999	8.4444447	6.1199999	13.553123	6.2370868	4.4659567	4.2266002	37.467102	20.690899	6.8480864	1	0	0	0	11	13.566921	0	0	0	156.5825	98.473457	0	2.7059	0	21.916697	10.999887	122.79627	31.458588	0	0	52.929554	18.868406	72.165527	6.9488301	49.033337	0	106.28081	3.185575	5.513495	71.797958	28.671722	66.652031	117.94	0.84231871	279.93307	335.08929	3.5829999	4.5697565	-176.04237	-1035.2837	-70.103073	-11.6319	11.6319	-2.07219	39.558842	10.61003	-13.220142	28.198221	0.000514873	-6.7941852	2.0787933	3.294044	0.50328535	-4.6227612	41.418362	4.3489075	-176.5948	-1020.9767	-34.431011	-11.45471	11.45471	-2.07587	1.1026982	4333.292	3.9182351	4.5482702	-161.26338	-1011.3326	-90.24556	-11.63421	11.63421	-2.10495	500.93954	287.92822	213.01132	297.35544	203.58409	517.69495	383.42038	74.916916	134.2746	0.57477641	0.42522359	0.5935955	0.40640453	1.033448	0.7654025	288.75278	1.1595178	0.056029823	3.777349	1.5367637	0.89412194	243.42188
0	O=C(OC)c1ccc(cc1)C1(C)C=CC=CC=C1	61	10	0.5	1	5	3.0786383	8.0221024	624	30	6	34	42.973736	1.2639334	16	5	0.14285715	6	35	4	5	0.14285715	25	0	10.589999	9.7735023	5.8818808	5.0653839	0	240.30199	18	0	16	0	0	0	0	2	0	0	19	13.010225	11.303119	8.6548138	6.9621086	0	0.52150291	5.2479277	90	1.8875816	1.2603914	-1.2603914	0.23290801	0.2497302	40.002354	55.45002	0	0	0	14.708499	0	45.466026	98.03923	0	0	0	13.566921	2.503756	0.8858918	0.59159869	0.059579104	0.11410818	0.40840134	0.054529078	238.95763	159.57593	16.070677	30.779177	110.16087	14.708499	1.2589999	-1.263	1.2589999	-1.263	0.23351866	0.24940617	0.8858918	0.59159869	0.059579104	0.11410818	0.40840134	0.054529078	238.95763	159.57593	16.070677	30.779177	110.16087	14.708499	0.23351866	0.24940617	14.409972	6.43787	3.5261707	10.248212	4.4779372	2.4124944	2.5494914	40.43269	20.365313	7.2893181	1	0	0	0	15	13.566921	0	0	0	227.56891	17.212255	0	3.4131	0	7.7454643	10.999887	0	30.233366	35.383869	0	176.43184	0	33.326015	7.2553501	34.862103	0	0	6.37115	0	176.43184	7.7454643	68.709885	26.299999	0.67997026	269.73682	353.40076	4.5500002	2.2794442	-126.10136	-792.96942	-11.02096	-8.7448101	8.7448101	-0.43939999	59.344421	16.498728	0.084908664	38.826797	0.009602484	-3.3757229	-0.1440043	5.4467731	0.25963935	-1.2934759	38.74189	2.2961996	-126.37802	-787.53778	-5.21244	-8.7934704	8.7934704	-0.57033002	0.15430717	3044.7566	3.5595706	2.2447882	-118.28668	-779.31439	-7.97263	-8.9087	8.9087	-0.52318001	483.103	323.71982	159.38319	441.43317	41.669819	407.56323	201.30096	164.33662	206.26227	0.67008448	0.32991555	0.91374546	0.086254522	0.84363633	0.41668335	277.33466	0.93994182	0.093535155	3.4682076	1.5154654	1.0606998	255.65625
0	O=CC=C1OC(=O)C(OC)=C1OC	61	7	0.42857143	0.75	4	2.5266771	7.1130333	241	18	0	21	32.629025	1.5537632	8	5	0.23809524	0	21	4	6	0.2857143	17	0	7.1959419	5.1547008	3.444828	1.3720084	1	184.14699	13	0	8	0	0	0	0	5	0	0	13	9.8449354	5.7236147	6.239912	1.9082483	0	0.6193822	4.7004399	60	2.6051307	1.5056094	-1.5056094	0.21562003	0.22767965	62.250217	29.857702	39.687309	8.458519	0	0	14.708499	0	0	0	0	0	29.637598	5.0075121	0.73970628	0.18272029	0.18272029	0.26029375	0.8172797	0.077573463	140.25375	34.645111	34.645111	49.353611	154.96225	14.708499	1.507	-1.506	1.507	-1.506	0.21566026	0.22775565	0.73970628	0.18272029	0.18272029	0.26029375	0.8172797	0.077573463	140.25375	34.645111	34.645111	49.353611	154.96225	14.708499	0.21566026	0.22775565	11.076923	5.0242214	2.2684309	8.3212299	3.674895	1.621807	2.3522806	23.424343	16.409657	4.3521833	2	0	0	0	4	27.133842	0	0	0	109.18383	47.595325	0	0.1304	0	7.7454643	100.86932	0	0	86.498024	0	17.643185	0	0	4.1283002	80.724098	0	0	15.730285	0	17.643185	7.7454643	90.912956	61.830002	0.8448202	189.60736	217.97183	0.68874002	4.9326215	-118.55883	-562.36084	-128.49033	-9.4214602	9.4214602	-1.4866	36.935909	24.03252	2.7871523	16.440758	0.0000413	-3.2134035	-0.084103212	0.55741215	0.0509618	-4.0107174	13.653605	4.2710881	-119.04808	-559.52643	-148.78909	-9.3113499	9.3113499	-1.31747	0.69880277	1299.8387	2.6568217	4.6915631	-110.035	-550.89612	-139.88075	-9.4496603	9.4496603	-1.43792	362.62967	284.72003	77.909637	265.51834	97.111343	429.07309	117.33191	206.81041	311.74118	0.78515375	0.21484627	0.73220241	0.26779756	1.1832267	0.32355848	193.08725	1.1608951	0.02640151	2.4336591	1.6322523	0.39543408	158.625
0	S(C)C(SC)=C(C(=O)C)C(=O)C	61	5	0.40000001	0.66666669	3	2.2740369	6.8998671	195	16	0	24	39.01955	1.6258146	12	8	0.34782609	0	23	3	9	0.39130434	20	0	9.2659864	6	5.8324828	1.75	0	204.314	12	0	8	0	0	0	0	2	0	2	11	9.7236147	6.309401	5.5401111	2.1547005	0	0.61674827	4.4594316	50	4.316144	0.85496914	-0.85496914	0.19298811	0.34175092	51.184631	8.3692026	0	16.917038	0	0	0	78.942833	0	39.521236	0	0	27.133842	0	0.87781334	0.65564328	0.12218665	0.12218665	0.34435669	0	194.93494	145.59792	27.133842	27.133842	76.470871	0	0.85299999	-0.85399997	0.85299999	-0.85399997	0.19343494	0.34192038	0.87781334	0.65564328	0.12218665	0.12218665	0.34435669	0	194.93494	145.59792	27.133842	27.133842	76.470871	0	0.19343494	0.34192038	12	5.6122451	3.515625	12.450984	5.8439302	3.6709809	6.0635571	29.485516	19.594484	5.4944534	2	0	0	0	8	27.133842	0	0	0	169.47636	16.917038	0	1.646	0	11.375222	47.724434	0	0	66.567924	0	0	0	131.09111	5.5419998	47.724434	0	0	3.185575	0	0	11.375222	194.47346	34.139999	0.815458	222.06879	250.55122	1.7029999	1.8396741	-96.21489	-506.96335	-57.830349	-8.7311401	8.7311401	-0.52768999	32.505268	5.3976297	-1.7099905	8.0615482	0.19967684	-1.8238984	-0.46840921	1.2491006	0.31476745	18.065723	9.7715387	2.4376721	-99.519005	-505.68536	-69.357018	-9.6780195	9.6780195	-0.81550002	0.38516	1215.804	2.4393983	3.2356141	-90.721527	-491.92276	-56.804371	-8.8783598	8.8783598	-1.03942	392.18787	186.76506	205.42279	339.10672	53.081131	159.31059	175.43106	18.657738	16.120472	0.47621328	0.52378672	0.86465383	0.13534619	0.40620992	0.44731387	231.31355	1.0834448	0.19639765	2.0979154	1.7998652	0.92972839	188.57812
0	S(C)C(SC)=C(C#N)C#N	61	5	0.40000001	0.66666669	3	2.2476878	6.3378067	125	12	0	16	28.98045	1.8112781	6	6	0.40000001	0	15	1	7	0.46666667	12	2	7.3439169	4	4.871448	0.75	0	170.25999	10	0	6	0	0	0	2	0	0	2	9	7.9831276	4.5689139	4.7947536	1.1498299	0	0.68007702	4.1699252	38	3.7727957	0.64596772	-0.64596772	0.22865762	0.29428336	25.592316	6.1606631	42.807552	0	0	0	0	41.447479	0	39.521236	35.484978	0	0	0	1	0.60965979	0	0	0.39034021	0	191.01422	116.45369	0	0	74.560532	0	0.64399999	-0.64600003	0.64399999	-0.64600003	0.22981367	0.29411766	1	0.60965979	0	0	0.39034021	0	191.01422	116.45369	0	0	74.560532	0	0.22981367	0.29411766	10	5.7600002	3.1111112	9.3077106	5.3143935	2.8498788	4.9464831	22.560759	12.439242	4.6548386	2	0	0	0	8	35.484978	0	0	0	151.25847	0	0	1.515168	0	0	0	95.322205	0	66.567924	0	0	0	64.439079	4.5283999	0	62.118713	0	36.389069	0	0	0	127.82143	47.580002	0.84564662	191.01422	201.33707	1.317	2.6628332	-71.611382	-315.05243	85.982689	-8.8467598	8.8467598	-1.75638	16.868528	2.7375567	0.11130613	7.9904437	0.000000193	-2.3678474	-0.87317669	1.3786778	0.085555807	5.635026	7.879138	2.4180226	-74.680359	-318.22595	70.65683	-10.06139	10.06139	-1.71153	0.38252527	936.65527	2.34549	2.5008199	-64.929459	-299.89847	97.289558	-9.2904301	9.2904301	-2.0014801	355.34836	148.41095	206.93741	355.34836	0	95.576645	133.68156	58.526474	38.104923	0.41764915	0.58235085	1	0	0.26896605	0.37619865	189.1799	1.1179481	0.16185775	2.028513	1.6653173	0.81610221	152.29688
0	ClC(=Cc1ccccc1[N+](=O)[O-])c1[nH0]cccc1	61	9	0.44444445	0.80000001	5	3.0234296	8.0442839	626	25	12	27	47.746922	1.7684045	9	3	0.10714286	12	28	2	4	0.14285715	14	0	10.04097	7.1961522	5.580883	3.9433756	0	260.67999	18	0	13	1	0	0	2	2	0	0	19	12.957819	8.6733618	8.6815405	5.7079082	0	0.52150291	5.2479277	88	1.8651139	1.1806015	-1.1806015	0.23565695	0.21879867	29.00082	55.844345	0	0	0	6.6995511	0	49.019615	66.346657	0	0	0	39.613625	0	0.8121357	0.62865895	0.16068831	0.1878643	0.37134108	0.027175993	200.21144	154.9799	39.613625	46.313175	91.544716	6.6995511	1.181	-1.1799999	1.181	-1.1799999	0.23539373	0.21864407	0.8121357	0.62865895	0.16068831	0.1878643	0.37134108	0.027175993	200.21144	154.9799	39.613625	46.313175	91.544716	6.6995511	0.23539373	0.21864407	14.409972	6.9632001	3.9958377	10.480404	4.9607291	2.8033249	2.8883581	34.865135	12.834863	7.0264077	1	0	0	0	13	5.6825762	0	0	0	187.10573	47.330151	0	3.7267001	0	23.871145	0	50.935009	5.9423227	0	0	144.21725	17.643185	41.905392	7.1057401	7.0856161	16.78553	50.935009	5.9423227	6.2573543	140.71664	17.643185	39.148643	58.709999	0.8208251	246.52461	317.58289	3.8429999	2.6087811	-139.28165	-790.47845	77.45594	-9.9783401	9.9783401	-0.74539	59.277233	4.2414536	-0.39125651	33.093193	0.011419453	-4.5706687	0.87766713	2.5739355	0.512335	18.479567	33.484447	2.7184148	-138.64377	-784.59497	76.882492	-9.8885698	9.8885698	-0.91048002	0.81768709	2694.7241	3.2151651	2.716944	-125.88674	-770.05042	60.483479	-9.7795897	9.7795897	-0.84789002	457.81094	223.75931	234.05164	376.35226	81.458679	264.25974	276.18094	10.292316	11.921174	0.48875922	0.51124078	0.82206917	0.17793083	0.57722461	0.60326415	263.54843	1.1255157	0.032640956	3.3372591	1.5129943	0.60293615	231.60938
0	O(CC)C(OCC)CN=Cc1cccc(c1)C=NCC(OCC)OCC	61	16	0.5	1	8	3.8463507	9.0733986	2155	31	6	58	83.324333	1.4366264	32	18	0.31034482	6	58	2	20	0.34482759	50	0	16.388863	13.861443	9.2900038	6.0436411	0	364.48599	26	0	20	0	0	0	2	4	0	0	26	19.037323	14.794683	12.727407	7.0944133	0	0.39124358	5.7004399	112	2.20491	2.3615413	-2.3615413	0.075483769	0.14808431	144.48163	111.69237	0	22.309816	0	0	0	91.662697	36.764713	0	0	0	11.365152	10.015024	0.95008028	0.34977958	0.049919695	0.049919695	0.65022045	0	406.91122	149.80759	21.380177	21.380177	278.48383	0	2.3610001	-2.362	2.3610001	-2.362	0.075391784	0.14817952	0.95008028	0.34977958	0.049919695	0.049919695	0.65022045	0	406.91122	149.80759	21.380177	21.380177	278.48383	0	0.075391784	0.14817952	24.038462	16	11.460208	20.318945	13.428348	9.5693636	10.494226	61.945377	45.286625	10.538256	6	0	0	0	20	21.380177	0	0	0	384.13379	0	0	3.3225999	0	0	95.48127	120.58419	6.37115	33.57106	0	70.572739	0	133.30406	10.5444	43.99955	33.57106	0	23.424154	0	70.572739	120.58419	167.73277	61.639999	0.68457353	428.29141	532.4278	3.3310001	2.1336873	-203.67726	-1469.7534	-139.95811	-9.4147596	9.4147596	-0.38099	55.429173	8.3518286	0.86382478	41.414814	0.001566344	-1.3036801	1.2533994	2.7488496	0.6103738	1.6587154	40.550991	1.8568624	-204.40695	-1459.3413	-126.64673	-9.47369	9.47369	-0.52329999	0.58416098	12963.085	5.9636722	1.9631141	-189.1349	-1446.9408	-124.24406	-9.3982096	9.3982096	-0.52348	775.34222	582.85059	192.49164	749.65656	25.685635	1376.1102	454.66525	390.35892	921.44495	0.7517333	0.24826668	0.96687186	0.033128127	1.7748424	0.58640593	460.194	0.93604201	0.020328064	6.1937723	1.9276763	0.8830865	389.39062
0	O1COc2cc3CCc3cc12	61.5	5	0.40000001	0.66666669	3	2.1868451	6.6139441	138	13	6	19	26.181297	1.3779631	8	0	0	6	21	0	0	0	15	0	6.0925174	5.276021	3.8474059	2.8618073	0	148.161	11	0	9	0	0	0	0	2	0	0	13	7.2591486	5.8449349	5.432653	3.6161563	0	0.75070029	4.7004399	64	1.7713119	0.81048483	-0.81048483	0.19745097	0.38870904	17.061544	17.061544	16.917038	21.201273	0	0	0	46.329514	0	0	0	0	0	5.0075121	0.95947909	0.41542062	0.040520925	0.040520925	0.58457941	0	118.57092	51.337025	5.0075121	5.0075121	72.241402	0	0.81199998	-0.81	0.81199998	-0.81	0.19704433	0.3888889	0.95947909	0.41542062	0.040520925	0.040520925	0.58457941	0	118.57092	51.337025	5.0075121	5.0075121	72.241402	0	0.19704433	0.3888889	6.5088758	2.2437673	0.87791497	5.1407447	1.7257081	0.65929198	0.80649316	22.778343	12.577656	4.0650377	0	0	0	0	7	0	0	0	0	95.959511	21.924551	0	1.51384	21.999775	0	0	22.984112	6.37115	37.736813	0	35.286369	0	10.486856	3.9972999	0	21.999775	0	16.858006	0	73.023178	22.984112	0	18.459999	0.7571283	123.57842	195.68811	1.814	0.99625146	-82.426224	-392.84195	-3.5201099	-8.6332102	8.6332102	0.18301	32.148602	11.485042	0.39326397	16.05143	0	-2.0123444	-0.46505576	1.3756276	0.008270382	3.7015581	15.658165	0.79576945	-82.693848	-393.42404	-35.6105	-8.7046099	8.7046099	-0.11089	0.26427332	760.1604	2.2650912	0.81561267	-76.96859	-384.64838	-15.42183	-8.73909	8.73909	0.15436	330.97742	217.04945	113.92797	298.55872	32.418701	176.24416	92.281662	103.12148	83.962494	0.65578324	0.34421676	0.90205163	0.097948372	0.53249598	0.27881557	160.21495	0.99208033	0.042821027	2.4101207	1.2322619	0.49873212	149.34375
0	O=C1N2CCCCC2=Cc2cc(C)cc(C)c12	61.5	8	0.5	1	4	2.6874769	7.9063091	458	30	6	34	44.883511	1.3201032	17	2	0.055555556	6	36	2	2	0.055555556	28	0	10.41594	9.5604782	6.3031697	5.3356042	0	227.30699	17	0	15	0	0	0	1	1	0	0	19	11.991199	10.413849	8.1647034	6.5124388	0	0.56150466	5.2479277	94	1.8082917	0.9880954	-0.9880954	0.26260272	0.31561026	81.815819	12.796158	0	0	0	12.949531	0	82.47982	24.509808	0	0	0	13.566921	0	0.88375998	0.52848315	0.059473243	0.11624004	0.47151685	0.056766797	201.60161	120.55655	13.566921	26.516451	107.56151	12.949531	0.98900002	-0.98900002	0.98900002	-0.98900002	0.2618807	0.31547016	0.88375998	0.52848315	0.059473243	0.11624004	0.47151685	0.056766797	201.60161	120.55655	13.566921	26.516451	107.56151	12.949531	0.2618807	0.31547016	12.055402	4.5918369	2.0618014	9.0090914	3.3633821	1.4861548	1.7824128	39.637482	21.522518	6.8449473	1	0	0	0	13	13.566921	0	0	0	182.80153	19.649082	0	3.28404	0	8.3830976	0	18.439579	36.604515	2.7567475	0	35.286369	74.248398	66.652031	6.8780499	23.862217	3.1243138	0	15.499047	0	91.891586	41.341545	66.652031	20.309999	0.6803146	228.11806	334.12039	3.2690001	3.1114652	-116.31794	-765.724	-19.184	-8.2467403	8.2467403	-0.13689999	44.489479	5.9768758	-0.26313126	40.517426	0.057270948	-0.49615294	1.4986825	4.0963054	0.10145588	-7.6570787	40.780556	2.8068378	-116.57317	-759.76404	-19.611521	-8.4202995	8.4202995	-0.46735001	0.4930076	2114.2917	3.0498331	2.9742632	-108.23606	-750.2074	-28.94519	-8.3277798	8.3277798	-0.30272001	450.66089	315.05099	135.60989	424.59647	26.064436	311.58545	134.11818	179.4411	177.46725	0.69908661	0.30091339	0.94216394	0.05783603	0.69139665	0.29760334	255.45638	0.94526625	0.031055478	3.1768141	1.8060435	0.55983609	240.46875
0	O=[N+]([O-])c1ccccc1C(O)C(=O)OC	61.5	7	0.42857143	0.75	4	2.6487961	7.5406094	356	22	6	24	41.370808	1.7237837	9	6	0.25	6	24	2	6	0.25	16	0	7.9141717	5.3867512	4.068151	2.4047005	1	211.17299	15	0	9	0	0	0	1	5	0	0	15	11.422285	6.1378284	7.0745859	3.3164966	0	0.56650949	4.9068904	70	2.6482413	1.6370642	-1.6370642	0.18052027	0.23025343	37.25256	40.359661	0	4.9049287	10.324173	21.408051	0	12.254904	24.509808	0	0	0	47.497971	10.271297	0.57131886	0.45278504	0.27669477	0.42868116	0.54721498	0.15198636	119.28186	94.533974	57.769264	89.501488	114.24937	31.732224	1.637	-1.636	1.637	-1.636	0.18081857	0.2304401	0.57131886	0.45278504	0.27669477	0.42868116	0.54721498	0.15198636	119.28186	94.533974	57.769264	89.501488	114.24937	31.732224	0.18081857	0.2304401	13.066667	5.915	3.2256	9.5516529	4.2173319	2.2530558	2.6854992	26.951138	13.968863	5.0790095	2	0	0	1	8	13.566921	0	0	0	113.5875	57.842854	13.566921	0.89670002	25.385227	14.83108	34.862103	50.935009	3.185575	35.383869	0	70.572739	6.4686494	2.7567475	5.0183201	41.94772	25.385227	50.935009	9.6542244	2.7567475	70.572739	7.7454643	35.383869	92.349998	0.85695696	208.78336	246.42195	1.207	4.3488498	-133.64529	-710.98822	-98.816589	-10.46624	10.46624	-0.85699999	39.3302	5.4644103	-0.18951657	25.739319	0.126407	-6.7388153	0.88002163	2.8168905	0.99199194	4.3031521	25.928835	4.539937	-134.08714	-704.42493	-85.7593	-10.29894	10.29894	-0.91001999	1.2067213	1439.9557	2.6112916	4.2510219	-122.8242	-693.14978	-103.8965	-10.47097	10.47097	-0.92290998	385.59268	231.01877	154.57391	254.10332	131.48936	378.1777	252.88293	76.444839	125.29478	0.5991264	0.40087357	0.65899414	0.34100586	0.98076993	0.65582919	214.75175	1.1861569	0.11998226	2.6181338	1.3794502	0.90688109	178.03125
0	O=C(C)c1c(cc2ccccc2c1O)CCCC	61.799999	9	0.44444445	0.80000001	5	2.8611639	8.0692711	574	29	10	36	45.058651	1.2516291	18	7	0.1891892	11	37	1	7	0.1891892	25	0	10.863534	10.008072	6.3930917	5.9653606	0	242.31799	18	0	16	0	0	0	0	2	0	0	19	13.120955	11.120955	8.6470661	7.4923654	0	0.52150291	5.2479277	90	2.0904305	1.1759126	-1.1759126	0.18484724	0.30488464	53.393173	31.99399	0	8.458519	10.324173	0	0	40.567383	88.723511	0	0	0	13.566921	7.7675405	0.87574869	0.59116244	0.0837318	0.12425129	0.40883756	0.040519495	223.13658	150.62535	21.334461	31.658634	104.16985	10.324173	1.176	-1.176	1.176	-1.176	0.18452381	0.3052721	0.87574869	0.59116244	0.0837318	0.12425129	0.40883756	0.040519495	223.13658	150.62535	21.334461	31.658634	104.16985	10.324173	0.18452381	0.3052721	14.409972	6.43787	3.1346939	10.774028	4.7238817	2.2682645	2.827513	41.766273	20.635727	7.3736258	2	0	0	1	14	13.566921	0	0	0	194.11902	16.917038	13.566921	4.09057	25.385227	5.6876111	0	0	30.233366	18.868406	0	93.361847	37.736813	71.895454	7.4229298	23.862217	25.385227	0	11.614578	5.1459289	144.82114	5.6876111	66.652031	37.299999	0.6784516	254.79521	357.16327	4.3610001	3.417274	-127.38015	-832.56256	-61.729229	-8.6672602	8.6672602	-0.61347997	49.997353	3.7566583	0.16940098	38.630554	0.014687357	-0.57882923	0.53156692	4.7678709	0.26553974	2.2960138	38.461151	3.2990525	-127.71072	-824.5481	-60.599941	-8.6384096	8.6384096	-0.69387001	0.60393471	2606.2197	3.2795382	3.3447671	-119.72463	-819.52417	-65.504478	-8.7563	8.7563	-0.68917	487.76465	310.40021	177.36444	435.60141	52.163231	365.03064	208.58058	133.03575	156.45004	0.63637286	0.36362711	0.89305657	0.10694344	0.74837452	0.42762548	286.68097	0.95730567	0.072750784	3.1431408	1.9849532	0.84777898	253.125
0	O=C(OC)c1ccc(C#N)cc1	62	8	0.5	1	4	2.6851485	6.8286514	210	15	6	19	30.529814	1.6068323	7	4	0.21052632	6	19	1	4	0.21052632	11	1	6.5731111	5.309401	3.3614707	2.3213673	0	161.16	12	0	9	0	0	0	1	2	0	0	12	8.9746914	6.2675848	5.7743869	3.3745749	0	0.65002245	4.5849624	54	2.289006	0.94741094	-0.94741094	0.30985072	0.33222941	27.206198	52.365749	0	0	0	14.708499	0	49.019615	0	0	17.742489	0	13.566921	2.503756	0.82621753	0.46768266	0.090736739	0.17378248	0.53231734	0.083045743	146.33405	82.832779	16.070677	30.779177	94.280441	14.708499	0.949	-0.949	0.949	-0.949	0.30979979	0.33192834	0.82621753	0.46768266	0.090736739	0.17378248	0.53231734	0.083045743	146.33405	82.832779	16.070677	30.779177	94.280441	14.708499	0.30979979	0.33192834	10.083333	4.8888888	2.7777777	6.4607358	2.9886453	1.6357346	1.6090707	23.211552	11.186449	4.5784049	2	0	0	0	8	31.30941	0	0	0	123.60899	17.212255	0	1.344884	0	7.7454643	10.999887	47.661102	30.233366	35.383869	0	70.572739	0	0	4.24965	34.862103	31.059357	0	22.972897	0	70.572739	7.7454643	35.383869	50.09	0.74958622	177.11322	214.99861	1.507	2.2850544	-90.869171	-416.54913	-27.67234	-10.38658	10.38658	-1.11263	29.61904	4.581265	0.57055688	23.223383	0.0000376	-2.822865	0.57756507	1.5459443	0.56780118	-0.30915636	22.652826	2.3313835	-91.055992	-414.06772	-24.89407	-10.16884	10.16884	-1.18243	0.42093587	1292.2505	2.8316836	2.6093743	-83.360558	-405.41702	-20.528009	-10.39381	10.39381	-1.20481	361.97604	218.55446	143.42159	319.8634	42.112648	207.40817	136.10709	75.132866	71.301086	0.60378152	0.39621845	0.88365901	0.11634097	0.57298869	0.37601131	186.70236	1.0352544	0.010707194	2.784076	1.2703776	0.28808388	155.67188
0	C(#Cc1ccccc1)c1ccccc1	62.5	9	0.44444445	0.80000001	5	2.948199	7.2638764	343	15	12	24	23.51685	0.97986877	10	2	0.079999998	12	25	0	3	0.12	12	1	7.7735028	7.7735028	4.5713673	4.5713673	0	178.23399	14	0	14	0	0	0	0	0	0	0	15	9.6399822	9.6399822	6.9494896	6.9494896	0	0.61744827	4.9068904	66	1.617644	0.67313641	-0.67313641	0.093550622	0.091640256	4.4170794	42.653858	0	0	0	0	0	49.019615	105.14642	0	0	0	0	0	1	0.766092	0	0	0.23390801	0	201.23697	154.16603	0	0	47.070938	0	0.67400002	-0.67400002	0.67400002	-0.67400002	0.09347181	0.091988131	1	0.766092	0	0	0.23390801	0	201.23697	154.16603	0	0	47.070938	0	0.09347181	0.091988131	10.515555	5.7777777	3.5918367	6.4533334	3.3950617	2.0408163	1.5649618	31.30793	10.93207	5.9939332	0	0	0	0	14	0	0	0	0	194.11902	0	0	3.0864079	0	0	0	34.061146	6.37115	0	0	176.43184	0	0	5.8864002	0	0	0	40.432297	0	176.43184	0	0	0	0.63451326	201.23697	280.89877	4.612	0.030099833	-83.582825	-441.87933	98.085907	-9.2319403	9.2319403	-0.05466	29.193432	0.11858317	0.24713515	26.928419	0.0000371	-0.78361934	-0.054020163	2.2001259	0.01402014	0.000287545	26.681284	0.00663325	-83.627968	-441.02039	89.896111	-9.0274696	9.0274696	-0.11514	0.001452272	2194.2769	3.508734	0.010246951	-78.489532	-432.19363	98.57077	-9.34303	9.34303	-0.12783	439.48376	225.09648	214.3873	439.48376	0	151.71503	144.49704	10.70919	7.2179947	0.51218385	0.48781618	1	0	0.34521189	0.3287881	224.62167	0.84665447	0.073660284	3.7030401	1.0113707	1.005021	210.51562
0	[nH0]1cc2ccccc2cc1C	62.5	6	0.5	1	3	2.2845867	6.6107807	144	14	10	20	24.689957	1.2344978	9	1	0.047619049	11	21	0	1	0.047619049	10	0	6.4113154	5.9641018	3.6751814	3.1933756	0	143.189	11	0	10	0	0	0	1	0	0	0	12	7.6817985	6.9746914	5.3601732	4.4519253	0	0.71860999	4.5849624	56	1.97184	0.55837476	-0.55837476	0.14965662	0.46481648	38.450165	25.592316	0	0	0	0	0	33.211121	49.019615	0	0	0	5.6825762	0	0.96260375	0.57854533	0.037396245	0.037396245	0.42145467	0	146.27322	87.913315	5.6825762	5.6825762	64.04248	0	0.55800003	-0.55900002	0.55800003	-0.55900002	0.15053764	0.46511629	0.96260375	0.57854533	0.037396245	0.037396245	0.42145467	0	146.27322	87.913315	5.6825762	5.6825762	64.04248	0	0.15053764	0.46511629	7.6388888	3.1640625	1.6	5.0309548	1.9848856	0.96029872	0.90780634	24.701138	11.158863	4.6495109	1	0	0	0	9	5.6825762	0	0	0	133.16751	6.6995511	0	2.54322	0	16.78553	0	0	2.7567475	0	0	110.57621	0	33.326015	4.6479998	0	16.78553	0	2.7567475	5.1459289	105.43027	0	33.326015	12.89	0.66217387	151.9558	216.24078	2.3619001	1.8638257	-69.840378	-353.8241	44.043671	-8.8771801	8.8771801	-0.50883001	30.215717	0.79490381	-0.2218831	26.718845	0.0000496	-0.98965418	0.015530582	2.7197022	0.011455601	-0.033314403	26.940729	2.1136799	-69.924034	-352.65292	36.341438	-8.83325	8.83325	-0.60426003	0.26834756	776.65967	2.3289521	1.8908046	-64.406479	-344.35025	38.23613	-9.0425797	9.0425797	-0.64989001	342.29831	208.45752	128.30519	328.54828	13.750045	116.31929	71.722603	80.152328	44.596691	0.60899371	0.37483442	0.95983022	0.040169772	0.33981848	0.20953244	173.99884	0.90751594	0.012854743	2.4865592	1.4315515	0.281923	157.78125
0	Brc1c(C)c(C)cc2ccccc21	63	6	0.33333334	0.5	4	2.3503425	7.1261792	220	21	10	24	28.965803	1.2069085	11	2	0.079999998	11	25	0	2	0.079999998	14	0	9.3507128	7.3867512	5.1366811	4.1547008	0	235.12399	13	1	12	0	0	0	0	0	0	0	14	9.4222851	8.4222851	6.1983771	5.621027	0	0.64772749	4.8073549	68	2.1079845	0.50633597	-0.50633597	0.12369867	0.12080048	27.844524	21.326929	0	0	0	0	0	89.954361	61.274521	0	0	0	0	0	1	0.7546339	0	0	0.24536613	0	200.40033	151.22888	0	0	49.171455	0	0.50800002	-0.50599998	0.50800002	-0.50599998	0.12401575	0.12055336	1	0.7546339	0	0	0.24536613	0	200.40033	151.22888	0	0	49.171455	0	0.12401575	0.12055336	9.5510206	3.6300001	1.6460905	8.3902969	3.1516173	1.414995	2.0340772	31.504723	13.315277	5.976151	0	0	0	0	13	0	0	0	0	192.57059	0	0	4.2924399	0	0	0	0	6.37115	0	0	96.416954	0	112.60612	6.1845999	0	0	0	6.37115	8.2010336	88.215919	0	112.60612	0	0.84354532	200.40033	278.73309	4.553	1.4882652	-88.499458	-479.54517	35.743488	-8.6929998	8.6929998	-0.50708002	45.317322	2.673331	0.073585019	37.078835	0.0000541	-0.30602172	0.082431003	5.6545115	1.8342053	-0.17184062	37.005249	1.3635817	-88.336357	-477.26367	34.692402	-8.7187901	8.7187901	-0.65219998	0.21074213	1602.1042	2.6103389	1.2059942	-84.324303	-472.09579	33.957272	-8.8283796	8.8283796	-0.58328998	394.08255	181.42589	212.65666	394.08255	0	92.164345	107.60427	31.230778	15.439922	0.46037534	0.53962469	1	0	0.23387067	0.27305007	214.95644	1.1304888	0.019562421	2.6044388	1.6716324	0.36427173	207.98438
0	O=Cc1ccc(OCc2ccccc2)c(OC)c1	63	11	0.45454547	0.83333331	6	3.1935105	8.0186787	669	24	12	32	43.338783	1.354337	14	6	0.18181819	12	33	1	6	0.18181819	20	0	10.128004	8.9032593	5.6318202	4.290946	1	242.27399	18	0	15	0	0	0	0	3	0	0	19	12.794683	10.380469	8.8300295	6.0993195	0	0.52150291	5.2479277	86	1.7425393	1.39368	-1.39368	0.10783004	0.2477766	27.206198	70.401314	21.182425	18.504883	0	0	0	38.973251	61.274521	0	0	0	13.566921	5.0075121	0.92747676	0.46393716	0.072523229	0.072523229	0.53606284	0	237.54259	118.8222	18.574432	18.574432	137.29482	0	1.3940001	-1.392	1.3940001	-1.392	0.10760402	0.24784483	0.92747676	0.46393716	0.072523229	0.072523229	0.53606284	0	237.54259	118.8222	18.574432	18.574432	137.29482	0	0.10760402	0.24784483	14.409972	7.5555553	4.2666669	10.248212	5.2553568	2.9191182	2.9921117	38.141102	20.094898	7.1016893	1	0	0	0	13	13.566921	0	0	0	210.66042	21.924551	0	3.3531001	21.999775	0	20.14522	0	30.233366	35.383869	0	141.14548	0	31.413115	6.9360499	23.862217	21.999775	0	16.858006	0	162.07173	0	55.529087	35.529999	0.71334064	256.11703	339.63297	3.3197401	4.013453	-133.25288	-796.3985	-52.402691	-9.0508204	9.0508204	-0.41510001	64.423653	13.448359	1.9498565	42.736217	0.038426366	-3.1882482	0.92696869	3.2538338	0.11443237	4.0198522	40.786362	3.7457883	-133.59488	-789.39197	-56.312462	-8.9535503	8.9535503	-0.47668001	0.36027315	3225.7751	3.6489141	3.5029325	-124.55401	-781.79724	-51.994759	-9.1322403	9.1322403	-0.44156	480.48425	309.80942	170.67482	437.03134	43.4529	431.87433	237.57935	139.13461	194.295	0.64478582	0.35521418	0.90956438	0.090435639	0.89883143	0.49445814	276.20438	0.98673385	0.078173287	3.4186273	1.4883966	0.95583063	245.53125
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1c(C)cc(C)cc1C	63	15	0.46666667	0.875	8	3.63518	10.150248	3962	86	6	49	87.555717	1.7868513	12	13	0.26530612	6	49	1	13	0.26530612	42	0	17.988344	10.6547	9.0715227	5.1547008	0	581.26599	37	0	18	0	17	0	1	1	0	0	37	30.008072	11.300965	15.964232	6.0703859	0	0.30337483	6.2094536	206	3.4967487	4.0802717	-4.0802717	0.11282009	0.078567788	45.088024	8.5307722	0	8.6190128	0	0	37.627407	62.868652	24.509808	0	202.44681	0	13.566921	0.13689101	0.87275177	0.75243771	0.033971258	0.12724826	0.24756229	0.093276992	352.06308	303.52908	13.703812	51.331219	99.865219	37.627407	4.0809999	-4.0840001	4.0809999	-4.0840001	0.11271747	0.078599416	0.87275177	0.75243771	0.033971258	0.12724826	0.24756229	0.093276992	352.06308	303.52908	13.703812	51.331219	99.865219	37.627407	0.11271747	0.078599416	35.027027	10.123967	5.2538819	29.348267	8.4389343	4.3631644	6.6937323	51.052517	35.187485	8.7393408	1	0	0	1	33	13.566921	0	0	5.6825762	353.59265	19.649082	0	7.5597601	0	43.797562	23.862217	0	9.5567245	0	0	35.286369	0	357.05673	8.9966698	23.862217	254.32193	20.528027	9.5567245	20.767498	35.286369	5.2587838	99.978043	29.1	1.1792676	403.39429	492.90421	9.9231997	4.1655469	-487.6622	-3537.6277	-806.83185	-9.1982603	9.1982603	-1.15098	74.393326	11.709905	6.325882	39.473125	0.15448871	3.315402	1.0581955	4.5434933	1.6675558	17.454119	33.147243	4.595233	-483.54199	-3439.9634	-759.06909	-9.6749601	9.6749601	-1.78626	0.47830537	11842.078	4.5136356	4.320467	-445.04248	-3404.6599	-859.05133	-9.46313	9.46313	-1.5580699	644.31708	187.07658	457.24048	620.6059	23.711138	763.45953	1867.3701	270.16388	1103.9105	0.29034865	0.70965135	0.96319956	0.036800418	1.1849128	2.8982162	415.7312	1.6039764	0.04549849	4.663507	1.6281767	0.99474347	362.39062
0	N#CC=1Cc2ccccc2C=1C	63.299999	6	0.33333334	0.5	4	2.3426573	6.8760843	181	17	6	21	25.655594	1.2216949	9	2	0.090909094	6	22	1	2	0.090909094	14	1	6.9637213	6.5165076	4.0080638	3.784457	0	155.2	12	0	11	0	0	0	1	0	0	0	13	8.552042	7.5520415	5.8256984	5.1185918	0	0.68129086	4.7004399	62	2.0605118	0.5458073	-0.5458073	0.17481627	0.35026932	32.236782	37.36105	0	0	0	0	0	25.373297	49.019615	0	17.742489	0	0	0	1	0.56967515	0	0	0.43032488	0	161.73323	92.135399	0	0	69.597832	0	0.546	-0.54500002	0.546	-0.54500002	0.17399268	0.35045871	1	0.56967515	0	0	0.43032488	0	161.73323	92.135399	0	0	69.597832	0	0.17399268	0.35045871	8.5917158	3.3950617	1.4400001	5.5730286	2.1040452	0.86062366	0.97715855	26.461138	10.498863	4.9302101	1	0	0	0	11	17.742489	0	0	0	137.58459	0	0	2.5397539	0	0	0	47.661102	6.37115	22.05398	0	73.758316	0	33.326015	4.8353	0	31.059357	0	26.158472	3.185575	89.441139	0	33.326015	23.790001	0.66833472	161.73323	232.21898	2.2079999	3.3848114	-75.355995	-391.17538	67.904388	-9.1282701	9.1282701	-0.67840999	27.620504	14.441085	0.072292067	15.920967	0.0000267	-1.1602477	-0.91928965	1.9061685	0.017436163	-3.728452	15.848675	3.4702582	-75.429153	-389.52029	58.470669	-9.14116	9.14116	-0.82683998	0.44643775	988.59961	2.5238547	3.6324408	-69.499916	-381.33286	65.508858	-9.2567501	9.2567501	-0.83256	359.2417	203.49632	155.74539	359.2417	0	111.10899	84.881241	47.750923	26.227749	0.56646073	0.43353927	1	0	0.30928755	0.23627891	188.12952	0.91970366	0.030566644	2.2330317	1.658021	0.39040807	168.75
0	O=C1N(CCOCCO)C(=O)c2ccccc21	63.5	10	0.5	1	5	3.0712223	7.8484402	547	25	6	30	48.081451	1.602715	13	6	0.19354838	6	31	2	6	0.19354838	23	0	9.257	7.1378284	5.3926182	3.3273504	0	235.239	17	0	12	0	0	0	1	4	0	0	18	12.250712	7.9662552	8.2532187	4.3164964	0	0.54234898	5.1699252	84	1.8545742	1.7943408	-1.7943408	0.14600837	0.21887989	0	113.64792	0	0	10.324173	25.899061	0	24.509808	24.509808	0	0	0	27.133842	10.271297	0.68840605	0.36574799	0.15829787	0.31159395	0.63425201	0.15329607	162.66753	86.424751	37.40514	73.628372	149.87115	36.223236	1.7970001	-1.796	1.7970001	-1.796	0.14579855	0.2188196	0.68840605	0.36574799	0.15829787	0.31159395	0.63425201	0.15329607	162.66753	86.424751	37.40514	73.628372	149.87115	36.223236	0.14579855	0.2188196	13.432098	6.25	2.8797061	10.304591	4.7084622	2.1381502	2.8540459	34.09631	20.023691	6.1870222	4	0	0	1	10	29.637598	0	0	0	154.12599	25.899061	13.566921	0.2915	25.385227	13.641881	10.999887	81.218353	54.095581	0	0	70.572739	0	0	5.9713802	58.724319	28.509541	0	6.37115	0	70.572739	91.735924	0	66.839996	0.7815429	236.2959	300.99307	0.29499999	4.7277737	-138.91341	-774.13214	-118.80572	-10.3917	10.3917	-1.15859	35.082157	15.540038	0.01576541	19.600615	0.011187501	-4.7849789	-0.25776136	1.607847	0.21016312	-1.4197673	19.58485	4.8390455	-139.38017	-771.61279	-134.56639	-10.28155	10.28155	-1.17986	0.73564327	3197.9563	3.687072	4.331553	-128.30612	-758.19403	-129.03581	-10.11073	10.11073	-1.21638	457.46616	297.24823	160.21791	323.0394	134.42677	534.15509	287.75137	137.03032	246.4037	0.64977098	0.350229	0.70614928	0.29385075	1.1676384	0.62901127	253.56041	1.0764548	0.047934964	3.7985713	1.1802365	0.83166128	218.53125
0	O=C(Oc1ccccc1)C1=CC2(C)CCC1C2(C)C	63.5	9	0.44444445	0.80000001	5	3.0114975	8.1903753	688	31	6	39	48.205257	1.2360322	20	6	0.14634146	6	41	2	6	0.14634146	33	0	11.772162	10.955666	6.939558	6.3271856	0	256.345	19	0	17	0	0	0	0	2	0	0	21	13.673362	11.966255	8.9392881	7.5454416	0	0.51875818	5.3923173	108	1.6442233	1.1356437	-1.1356437	0.25954521	0.24143706	61.923943	34.050835	0	0	0	14.708499	0	41.912434	105.26265	0	0	0	16.070677	0	0.88763815	0.59594178	0.058667298	0.11236186	0.40405822	0.053694561	243.14986	163.24576	16.070677	30.779177	110.68328	14.708499	1.138	-1.135	1.138	-1.135	0.25922671	0.24140969	0.88763815	0.59594178	0.058667298	0.11236186	0.40405822	0.053694561	243.14986	163.24576	16.070677	30.779177	110.68328	14.708499	0.25922671	0.24140969	13.959184	4.7768593	2.1776938	11.114812	3.7517219	1.6921048	2.19472	44.859859	24.73814	7.558238	1	0	0	0	15	13.566921	0	0	0	219.11038	25.670774	0	3.9744999	10.999887	7.7454643	23.862217	0	4.4107962	3.185575	0	105.85911	37.736813	105.22147	7.4772	23.862217	10.999887	4.4107962	8.4290028	0	143.59592	7.7454643	99.978043	26.299999	0.68224537	273.92905	375.73724	3.9000001	6.3461332	-133.97163	-920.33936	19.77087	-6.9896498	6.9896498	-2.05022	318.15182	201.30338	-1.0280317	69.03643	0.86459559	-2.8352275	2.4481852	32.033325	0.072167829	12.701795	70.017288	1.7842472	-134.43275	-921.93622	-32.277382	-9.2945004	9.2945004	0.06577	0.22038129	2890.481	3.3579378	2.1558731	-126.14065	-918.18103	-34.409161	-9.4895201	9.4895201	0.18088999	500.21014	320.37738	179.83278	471.43851	28.771643	364.58945	204.1102	140.5446	160.47926	0.64048558	0.35951445	0.94248086	0.057519108	0.72887254	0.4080489	293.17566	0.95539713	0.12306015	3.2787709	1.5735229	1.1501905	268.3125
0	Brc1ccc(cc1)C(c1oc(C)cc1)c1oc(C)cc1	63.5	9	0.44444445	0.80000001	5	2.9587057	8.377821	774	27	16	35	49.434677	1.4124194	15	5	0.13513513	16	37	0	5	0.13513513	21	0	12.97661	10.196153	7.3072367	5.50876	0	331.20898	20	1	17	0	0	0	0	2	0	0	22	14.112519	11.698306	9.6310301	7.4206867	0	0.49991596	5.4594316	106	1.7014769	1.3082367	-1.3082367	0.091668129	0.35451919	27.844524	38.388474	33.834076	0	0	0	0	113.23331	68.134659	0	0	0	0	5.0075121	0.98251826	0.65065569	0.017481733	0.017481733	0.34934428	0	281.43506	186.37549	5.0075121	5.0075121	100.06708	0	1.309	-1.306	1.309	-1.306	0.091673031	0.35528332	0.98251826	0.65065569	0.017481733	0.017481733	0.34934428	0	281.43506	186.37549	5.0075121	5.0075121	100.06708	0	0.091673031	0.35528332	14.917356	6.405827	3.4425001	11.942724	5.0640655	2.6963482	3.023937	44.575893	21.520105	8.448082	0	0	0	0	14	0	0	0	0	235.57899	38.841591	0	5.5054402	0	0	0	0	24.980858	19.014692	4.4107962	144.20058	0	112.60612	8.2700996	19.014692	0	0	29.391655	3.0551045	141.14548	0	112.60612	26.280001	0.83532685	286.44257	396.50226	4.1810002	1.8673545	-146.31989	-945.18994	29.84309	-8.8883495	8.8883495	-0.036830001	22.119337	2.3813946	-3.2673769	16.063679	0.008484972	-3.2274938	0.1957054	2.6674049	0.11246534	0.80267	19.331055	1.5949841	-146.39333	-941.68799	-4.72575	-8.9982004	8.9982004	-0.23173	0.49691653	4784.6758	3.8008015	1.4294226	-138.06587	-930.99915	12.48066	-9.0286798	9.0286798	-0.083070002	555.14905	284.28186	270.86722	548.93542	6.2136378	372.12494	353.75259	13.414618	18.372335	0.51208198	0.48791802	0.98880726	0.011192737	0.67031533	0.63722092	325.62878	1.1477895	0.26708257	2.6394958	2.3492596	1.3640924	288.5625
0	Brc1ccc(O)cc1C	63.5	5	0.40000001	0.66666669	3	2.0374763	6.0213828	84	10	6	16	24.697031	1.5435644	7	2	0.125	6	16	0	2	0.125	10	0	6.6432252	4.2320509	3.4436212	2.2380338	0	187.036	9	1	7	0	0	0	0	1	0	0	9	6.8533711	4.8533711	4.1983771	3.0436769	0	0.7642045	4.1699252	42	2.4091668	0.58642292	-0.58642292	0.37057456	0.61358982	15.048366	21.254677	0	0	10.324173	0	0	57.720928	43.624847	0	0	0	0	7.7675405	0.88383424	0.70060962	0.049874879	0.11616573	0.29939038	0.066290848	137.64882	109.11332	7.7675405	18.091713	46.627216	10.324173	0.58700001	-0.58700001	0.58700001	-0.58700001	0.36967632	0.61328793	0.88383424	0.70060962	0.049874879	0.11616573	0.29939038	0.066290848	137.64882	109.11332	7.7675405	18.091713	46.627216	10.324173	0.36967632	0.61328793	7.1111112	2.7222223	1.704142	7.109601	2.7215645	1.7036827	2.1499155	20.839552	8.9424486	4.084281	1	0	0	1	7	0	0	0	0	124.91953	8.458519	13.566921	2.5364201	25.385227	0	0	0	3.185575	0	0	55.984657	0	84.523537	4.12678	0	25.385227	0	8.4290028	3.0551045	52.929554	0	79.280106	20.23	0.98022681	155.74054	190.8089	2.7290001	1.1428198	-72.260803	-296.29239	-24.17848	-9.1249504	9.1249504	0.03534	19.930109	1.3560493	-0.67295939	16.926682	0.0000474	-1.8732495	0.20130406	1.5502748	0.025590075	-0.10424776	17.59964	1.5810699	-72.163582	-295.9498	-30.1595	-9.07265	9.07265	-0.18917	0.18644328	991.83026	2.3027992	1.1408856	-68.706902	-291.97086	-22.77846	-9.2490196	9.2490196	0.00313	323.04953	142.04669	181.00282	274.78052	48.268997	83.381409	106.24866	38.956135	22.867252	0.43970564	0.56029439	0.85058331	0.14941671	0.25810722	0.3288928	165.47665	1.2703283	0.02499787	2.0016119	1.4450046	0.31646916	147.23438
0	BrC(c1ccccc1)C(=O)c1cccc2ccccc21	63.5	10	0.5	1	5	3.0639687	8.3587685	790	32	16	33	43.30064	1.3121406	13	3	0.085714288	17	35	1	3	0.085714288	17	0	12.377763	10.005553	7.3974185	6.059401	1	325.20499	20	1	18	0	0	0	0	1	0	0	22	13.949383	11.949383	9.7708569	8.6161566	0	0.49991596	5.4594316	104	1.6404705	1.1096513	-1.1096513	0.16352245	0.26178899	2.2085397	55.45002	0	8.458519	0	0	0	6.6256189	190.6837	0	0	0	13.566921	0	0.95102078	0.76130444	0.048979238	0.048979238	0.23869558	0	263.42639	210.87624	13.566921	13.566921	66.117081	0	1.109	-1.108	1.109	-1.108	0.16321009	0.26173285	0.95102078	0.76130444	0.048979238	0.048979238	0.23869558	0	263.42639	210.87624	13.566921	13.566921	66.117081	0	0.16321009	0.26173285	14.917356	6.8400002	3.2766211	11.508739	5.1993446	2.4637291	2.9918947	44.20031	16.45969	8.6085129	1	0	0	0	18	13.566921	0	0	0	244.41315	8.458519	0	5.2542	0	5.6876111	0	0	30.233366	0	0	216.86414	4.2803254	45.954094	8.64995	23.862217	0	0	10.651476	5.1459289	211.71822	5.6876111	45.954094	17.07	0.82354194	276.99332	394.88577	5.5219998	3.1625426	-136.84999	-881.8634	44.00425	-8.9674301	8.9674301	-0.70428002	66.544144	3.0835648	1.6013633	47.101124	0.004288873	-1.8883369	0.68451506	5.3412161	0.099865429	10.329436	45.49976	3.1715214	-136.73056	-874.54834	40.427898	-8.8518105	8.8518105	-0.74247998	0.6208095	3704.5073	3.3750999	3.2376127	-129.17188	-868.22516	39.029251	-9.08494	9.08494	-0.86588001	506.01807	223.51112	282.50696	486.6481	19.369976	247.87383	313.0177	58.995842	65.143883	0.44170579	0.55829418	0.96172076	0.03827922	0.48985174	0.61859	305.32904	1.1386355	0.061850637	3.4616368	1.5991936	0.86090171	285.60938
0	O=C(OC1CC(C)CCC1C(C)C)C#Cc1ccccc1	63.5	11	0.45454547	0.83333331	6	3.3375733	8.4722004	1034	28	6	45	54.383667	1.2085259	24	8	0.17391305	6	46	1	9	0.19565217	38	1	13.133969	12.317472	7.8363447	7.1923943	0	284.39899	21	0	19	0	0	0	0	2	0	0	22	15.242276	13.53517	10.058551	8.6647034	0	0.46827638	5.4594316	102	1.7494167	1.2846382	-1.2846382	0.26450083	0.23467153	94.793983	30.497244	0	0	0	0	14.708499	41.912434	117.51756	0	0	13.566921	0	2.503756	0.90244329	0.5562613	0.050937105	0.097556695	0.44373867	0.04661959	284.72122	175.50066	16.070677	30.779177	139.99973	14.708499	1.284	-1.284	1.284	-1.284	0.26479751	0.23442368	0.90244329	0.5562613	0.050937105	0.097556695	0.44373867	0.04661959	284.72122	175.50066	16.070677	30.779177	139.99973	14.708499	0.26479751	0.23442368	17.355371	8.5850182	5.6055365	13.745088	6.7141156	4.3416872	4.394577	51.047031	29.110968	8.6523447	1	0	0	0	18	13.566921	0	0	0	263.60297	17.212255	0	4.0421081	0	7.7454643	41.330753	34.061146	16.417963	0	0	88.215919	56.605217	99.978043	8.4542999	34.862103	0	13.232388	43.71537	0	144.82114	7.7454643	99.978043	26.299999	0.65743315	315.5004	432.59	6.0879998	2.6740205	-147.57895	-1053.0204	-42.576012	-9.6593199	9.6593199	-0.60707998	43.047901	5.689209	-0.040722363	33.739582	0.001060133	0.41083711	0.14250299	4.6033044	0.094985768	-1.1277575	33.780304	2.6678655	-147.97171	-1040.1786	-26.101669	-9.4397898	9.4397898	-0.62805998	0.18603255	4847.5464	4.1285443	2.5095117	-139.09312	-1035.7466	-36.272888	-9.7047005	9.7047005	-0.62312001	588.29303	391.34467	196.94838	556.81793	31.475128	502.48657	252.88171	194.39629	249.60484	0.66522062	0.33477938	0.94649756	0.053502463	0.85414326	0.42985672	353.63486	0.90853226	0.11751008	3.8633657	1.9381517	1.3243518	313.03125
0	[nH0]1cc2ccccc2cc1Cc1ccccc1	63.5	10	0.5	1	5	3.0646787	7.846169	546	23	16	30	35.101002	1.1700333	13	2	0.0625	17	32	0	2	0.0625	15	0	9.5051737	9.0579596	5.7929716	5.3111663	0	219.28699	17	0	16	0	0	0	1	0	0	0	19	11.501789	10.794683	8.4158163	7.5075679	0	0.56150466	5.2479277	88	1.4878438	0.87754208	-0.87754208	0.095225938	0.29506865	42.886093	46.919247	0	0	0	0	0	16.671984	110.29414	0	0	0	5.6825762	0	0.97445506	0.59629709	0.025544945	0.025544945	0.40370288	0	216.77145	132.6487	5.6825762	5.6825762	89.805336	0	0.87900001	-0.87699997	0.87900001	-0.87699997	0.095563143	0.29532498	0.97445506	0.59629709	0.025544945	0.025544945	0.40370288	0	216.77145	132.6487	5.6825762	5.6825762	89.805336	0	0.095563143	0.29532498	12.055402	5.7600002	3.0625	7.9409904	3.6841829	1.9130327	1.7209446	37.92831	15.531691	7.1416631	1	0	0	0	15	5.6825762	0	0	0	200.81857	6.6995511	0	3.8255701	0	16.78553	0	0	5.9423227	18.868406	0	198.79213	0	0	7.0991001	0	16.78553	0	5.9423227	5.1459289	212.5146	0	0	12.89	0.66206914	222.45403	331.21466	4.1118999	1.9526412	-105.51988	-656.97595	71.46431	-8.8913403	8.8913403	-0.52296001	48.29023	1.0918757	0.32207766	42.021706	0.007125046	-0.85621756	0.022330813	4.3819747	0.16134582	0.76522124	41.699627	2.0920775	-105.60603	-653.93164	65.859299	-8.8171902	8.8171902	-0.59842002	0.26390776	2362.6187	3.2823915	2.0143652	-97.879585	-642.8717	67.346039	-9.0775805	9.0775805	-0.67398	456.82959	272.69522	179.40138	446.89383	9.9357424	239.6991	157.33501	93.293846	82.36409	0.59692985	0.39270964	0.97825068	0.02174934	0.52470136	0.34440634	254.86511	0.9298594	0.12718087	3.176054	1.4676627	1.1326579	235.82812
0	N1=C2C=CCC=C2C(C)=C1CC	63.5	6	0.33333334	0.5	4	2.3426573	6.8760843	181	17	0	24	28.965803	1.2069085	12	3	0.12	0	25	4	3	0.12	21	0	7.4637213	7.0165076	4.3352242	3.8880105	0	158.224	12	0	11	0	0	0	1	0	0	0	13	8.552042	7.8449349	5.8256984	5.009202	0	0.68129086	4.7004399	62	2.0583644	0.56201363	-0.56201363	0.1263845	0.44721517	59.551468	19.495708	0	0	0	0	0	41.912434	43.257484	0	0	0	5.6825762	0	0.96655333	0.534742	0.033446658	0.033446658	0.46525797	0	164.2171	90.852493	5.6825762	5.6825762	79.04718	0	0.56199998	-0.56099999	0.56199998	-0.56099999	0.12633452	0.44741532	0.96655333	0.534742	0.033446658	0.033446658	0.46525797	0	164.2171	90.852493	5.6825762	5.6825762	79.04718	0	0.12633452	0.44741532	8.5917158	3.3950617	1.4400001	6.119277	2.3346159	0.96301973	1.1905135	28.461515	14.438484	4.9910116	1	0	0	0	9	5.6825762	0	0	0	142.27646	13.399102	0	2.82549	0	2.7567475	0	0	0	25.913427	18.868406	52.929554	18.868406	66.652031	5.1949	0	16.78553	0	9.1278973	18.868406	71.797958	2.7567475	66.652031	12.36	0.6494683	169.89967	243.62082	1.869	2.6545293	-77.126511	-423.20593	71.04084	-8.95578	8.3042097	-5.12256	83.149956	31.550615	-0.28946257	10.715815	2.1577418	-3.2139797	-5.3369164	27.374636	52.716862	16.688063	11.005277	2.3864021	-77.288353	-421.68845	49.765461	-8.96105	8.4421701	-5.26054	0.37075558	989.77942	2.5011113	2.6643531	-71.514137	-413.93713	55.100681	-9.1535301	8.4194498	-5.2669501	378.79865	253.31377	125.48489	365.79175	13.006912	142.36234	70.397026	127.82887	71.965309	0.66872931	0.33127069	0.96566272	0.034337271	0.37582588	0.18584286	202.40865	0.8866418	0.06512624	2.5630035	1.5477978	0.65407449	178.45312
0	O=C(Oc1ccc(N=Nc2ccc(cc2)CCCC)cc1)CCCCCCC	63.599998	22	0.5	1	11	4.1317043	9.2465992	2857	34	12	60	80.374336	1.3395723	32	15	0.24590164	12	61	2	16	0.26229507	47	0	17.193687	15.482763	10.523641	9.2640543	1	380.53198	28	0	24	0	0	0	2	2	0	0	29	20.028887	16.907566	13.70704	10.996696	0	0.38060221	5.8579812	128	1.4855138	1.7140143	-1.7140143	0.15584105	0.16202898	111.07058	55.980709	0	0	0	14.708499	0	101.8419	105.51173	18.842079	0	0	16.070677	0	0.92741209	0.57134771	0.037900202	0.072587915	0.42865229	0.034687717	393.24701	242.26639	16.070677	30.779177	181.75978	14.708499	1.715	-1.714	1.715	-1.714	0.15568513	0.1621937	0.92741209	0.57134771	0.037900202	0.072587915	0.42865229	0.034687717	393.24701	242.26639	16.070677	30.779177	181.75978	14.708499	0.15568513	0.1621937	24.271107	14.899591	10.5625	18.868052	11.46752	8.0717697	7.7274919	67.381378	39.176624	11.696666	3	0	0	0	20	32.409	0	0	0	329.76984	39.069878	0	7.7104702	10.999887	7.7454643	23.862217	0	3.185575	52.19442	0	141.14548	150.94725	77.408951	11.4683	23.862217	44.325901	0	8.4290028	5.513495	310.96112	7.7454643	66.652031	51.02	0.66430455	424.02618	572.82764	8.1870003	1.5984124	-198.09183	-1458.3578	-39.79108	-8.9284496	8.9284496	-0.34279999	49.930786	8.4969835	-2.8684888	44.101387	0.071328454	2.3747437	-0.10461675	4.8997293	1.5993503	-7.5340257	46.969875	1.7152781	-198.64619	-1449.9551	-43.901451	-9.0610905	9.0610905	-0.49928999	0.19622765	17584.41	6.7977991	1.4385635	-184.24156	-1436.5925	-42.268959	-9.0113697	9.0113697	-0.34239	805.25549	553.25525	252.00021	766.25824	38.997265	948.83276	431.92838	301.25507	516.90442	0.68705559	0.31294441	0.95157158	0.048428435	1.1783003	0.53638673	476.15601	0.91666847	0.018953308	7.7150793	1.2439101	1.0621428	415.125
0	[Si](OC1(C#Cc2ccccc2)Cc2ccccc21)(C)(C)C	64	10	0.5	1	5	3.11356	8.5058689	928	28	12	41	52.510448	1.2807426	20	7	0.1627907	12	43	0	8	0.18604651	30	1	13.811507	11.903259	10.761638	5.4451408	0	292.453	21	0	19	0	0	0	0	1	0	0	23	14.924439	13.717332	9.9857121	7.778605	0	0.48250595	5.523562	114	1.6252227	1.1431509	-1.1431509	0.14360128	0.29194975	60.03764	38.388474	9.5922184	0	0	0	0	86.672066	117.40131	0	0	0	0	4.748003	0.9850145	0.6590758	0.014985505	0.014985505	0.3409242	0	312.09171	208.82138	4.748003	4.748003	108.01833	0	1.1390001	-1.142	1.1390001	-1.142	0.14398596	0.29246935	0.9850145	0.6590758	0.014985505	0.014985505	0.3409242	0	312.09171	208.82138	4.748003	4.748003	108.01833	0	0.14398596	0.29246935	15.879017	6.2456746	3.6734693	13.155828	5.1227126	2.9897513	3.2092156	52.957859	38.260139	9.5126848	1	0	0	0	20	4.748003	0	0	0	297.8558	0	0	4.652678	0	18.842514	5.4142828	34.061146	9.5567245	18.868406	0	158.78867	0	85.660507	8.9692001	5.4142828	0	0	43.617874	0	177.65706	0	104.50302	9.2299995	0.66772646	316.83972	437.98325	4.4029999	1.455514	-134.84187	-948.82544	52.145561	-9.0164604	9.0164604	0.062679999	46.168995	15.902697	-0.85014194	29.615103	0.000613646	-2.3793538	-8.6940346	8.0512657	0.065537326	1.2933486	30.465244	1.0182505	-135.34129	-947.46924	12.89764	-8.9282398	8.9282398	-0.06256	0.31969041	4272.3037	3.8221085	1.4022429	-126.79881	-929.95203	30.08202	-9.1199503	9.1199503	0.01469	589.24695	360.35031	228.34106	586.32379	2.9231915	410.439	260.7655	132.00923	149.67349	0.61154377	0.38751334	0.99503911	0.004960894	0.69654834	0.44254023	358.50534	0.91574889	0.13835339	3.5190032	2.1837952	1.3089244	319.35938
0	O=C(NCc1ccccc1C(c1oc(C)cc1)c1oc(C)cc1)C	64.5	10	0.5	1	5	3.1348643	8.9196348	1273	33	16	45	63.701275	1.4155838	21	9	0.19148937	16	47	1	9	0.19148937	30	0	14.128004	12.403259	7.9924703	6.3682961	0	323.392	24	0	20	0	0	0	1	3	0	0	26	17.104084	13.982763	11.541714	8.4231224	0	0.43739632	5.7004399	124	1.74418	1.9317256	-1.9317256	0.11291024	0.24009354	70.328476	46.919247	33.834076	8.6190128	12.949531	0	0	90.932053	49.019615	0	0	0	13.566921	5.1444035	0.90443832	0.47889104	0.056476217	0.095561668	0.52110893	0.039085452	299.65247	158.66299	18.711325	31.660854	172.65034	12.949531	1.932	-1.931	1.932	-1.931	0.11283644	0.24029	0.90443832	0.47889104	0.056476217	0.095561668	0.52110893	0.039085452	299.65247	158.66299	18.711325	31.660854	172.65034	12.949531	0.11283644	0.24029	18.781065	8.5895061	4.8034024	13.443114	6.0512424	3.3453624	3.3894808	52.708652	28.407347	9.5231285	1	0	0	1	15	13.566921	0	0	5.6825762	241.61842	51.791122	0	4.5721402	18.01075	5.2587838	23.862217	0	28.166433	19.014692	4.4107962	141.14548	0	118.41763	9.2002697	42.876907	0	18.01075	32.577229	0	159.58505	5.2587838	99.978043	55.380001	0.70568281	331.31332	458.26819	2.806	4.206418	-174.12015	-1314.2323	-15.35716	-8.9949398	8.9949398	0.080519997	28.057953	3.5141058	-5.7688732	19.274666	0.030208891	-2.9756906	0.26883081	4.0912695	0.59198511	0.87887132	25.043539	4.1327519	-174.59627	-1303.8735	-40.947819	-9.0833502	9.0833502	-0.13758001	1.1764399	3901.7075	3.4734633	3.650142	-161.95779	-1294.7079	-39.965069	-9.1098499	9.1098499	-0.064609997	588.01819	380.94296	207.07526	539.32971	48.688511	735.98175	399.86234	173.86769	336.11945	0.64784211	0.35215789	0.91719896	0.082801022	1.2516309	0.68001693	369.2612	0.9852941	0.5147804	2.7268407	2.0787101	1.9564592	328.21875
0	S=C=Nc1ccccc1C(c1oc(C)cc1)c1oc(C)cc1	64.5	9	0.44444445	0.80000001	5	2.9571693	8.6742611	977	31	16	37	57.087765	1.5429126	15	6	0.15384616	16	39	2	7	0.17948718	21	0	13.184608	10.696153	7.3908253	5.5147429	0	309.38901	22	0	18	0	0	0	1	2	0	1	24	15.526733	12.405413	10.685872	7.4375238	0	0.46637034	5.5849624	114	1.7733296	1.5302801	-1.5302801	0.10531382	0.30307791	25.592316	45.088024	33.834076	31.384512	0	0	0	100.97842	59.040279	0	0	5.6825762	0	5.0075121	0.96513432	0.55676609	0.034865685	0.034865685	0.44323391	0	295.91763	170.70879	10.690088	10.690088	135.89893	0	1.531	-1.53	1.531	-1.53	0.10516003	0.30326799	0.96513432	0.55676609	0.034865685	0.034865685	0.44323391	0	295.91763	170.70879	10.690088	10.690088	135.89893	0	0.10516003	0.30326799	16.84375	7.7134986	3.9256198	12.1495	5.4697814	2.749438	3.0206869	47.285896	22.690105	9.1540899	2	0	0	0	13	37.067089	0	0	0	211.97751	45.541142	0	5.17594	0	13.945737	0	0	24.980858	35.80022	4.4107962	141.14548	0	114.60081	8.8964005	19.014692	16.78553	0	29.391655	2.7567475	141.14548	13.945737	111.84406	70.730003	0.74381423	306.60773	415.94928	4.6620002	2.3098125	-153.91231	-1071.1642	66.416481	-8.8297596	8.8297596	-0.62263	28.154934	2.2167268	-3.261668	18.4167	0.011682692	-4.4711637	0.078729197	3.4178507	0.1267118	4.0132451	21.678368	3.1949887	-155.69209	-1066.1375	41.240761	-9.0085402	9.0085402	-0.67908001	0.71475118	3689.0598	3.4530702	3.4510744	-142.92896	-1050.0914	50.348511	-9.0403099	9.0403099	-0.94635999	577.9516	369.10721	208.84438	557.75531	20.196283	565.10315	319.53189	160.26283	245.57124	0.63864726	0.36135271	0.96505541	0.034944594	0.97776902	0.55286968	340.53601	1.0185646	0.31236804	2.6853564	2.3343089	1.5008428	303.75
0	Oc1ccccc1C(c1oc(C)cc1)c1oc(C)cc1	64.5	8	0.5	1	4	2.8375516	8.3928051	748	28	16	36	47.875546	1.3298762	16	6	0.15789473	16	38	0	6	0.15789473	22	0	11.459863	10.196153	6.5548463	5.5147429	0	268.31198	20	0	17	0	0	0	0	3	0	0	22	14.112519	11.698306	9.6478672	7.4375238	0	0.49991596	5.4594316	106	1.7602278	1.5873163	-1.5873163	0.13691358	0.29218742	27.800856	46.846992	33.834076	0	10.324173	0	0	98.769875	36.764713	0	0	0	0	12.775052	0.91352355	0.55522615	0.047825906	0.086476468	0.44477385	0.038650557	244.01651	148.30965	12.775052	23.099226	118.8061	10.324173	1.587	-1.587	1.587	-1.587	0.13673598	0.29237556	0.91352355	0.55522615	0.047825906	0.086476468	0.44477385	0.038650557	244.01651	148.30965	12.775052	23.099226	118.8061	10.324173	0.13673598	0.29237556	14.917356	6.405827	3.2766211	10.452825	4.3967223	2.2150145	2.2979085	42.994686	21.323313	7.8385134	1	0	0	1	12	0	0	0	0	189.70193	47.30011	13.566921	4.3752398	25.385227	0	0	0	24.980858	19.014692	4.4107962	141.14548	0	71.895454	7.5941801	19.014692	25.385227	0	34.635082	0	141.14548	0	66.652031	46.509998	0.71352565	267.11575	376.03693	3.073	1.3406767	-145.48918	-968.6756	-15.79482	-8.66012	8.66012	0.25996	24.523361	3.8456519	-4.2373562	16.617975	0.000219637	-5.4621987	0.37049219	2.8937159	0.75867391	0.7953071	20.855331	1.7756988	-145.90642	-963.84503	-50.741531	-8.7721796	8.7721796	0.079010002	0.78176093	2801.7822	3.2314477	1.1504091	-136.14328	-952.20874	-36.07513	-8.8136396	8.8136396	0.15439001	530.30261	331.31909	197.89964	491.24954	39.053059	525.80341	314.06674	133.41946	211.73668	0.62477368	0.37318248	0.92635703	0.073642969	0.99151582	0.59224063	304.02267	0.96951038	0.29569784	2.6771953	2.3209686	1.455808	276.75
0	O=Cc1c(OC)cc(OC)cc1C	64.5	7	0.42857143	0.75	4	2.4958198	7.1174631	238	19	6	25	35.102688	1.4041075	12	6	0.23999999	6	25	1	6	0.23999999	18	0	7.9567957	6.7320509	3.9038229	2.4433756	1	180.203	13	0	10	0	0	0	0	3	0	0	13	9.8449354	7.4307213	6.2230754	3.2852583	0	0.6193822	4.7004399	60	2.6010339	1.0937202	-1.0937202	0.13982026	0.31801614	65.000015	51.040127	4.2653861	18.504883	0	0	0	45.466026	0	0	0	0	13.566921	5.0075121	0.90843308	0.31570217	0.091566943	0.091566943	0.68429786	0	184.27643	64.040459	18.574432	18.574432	138.81041	0	1.096	-1.094	1.096	-1.094	0.13959853	0.31809872	0.90843308	0.31570217	0.091566943	0.091566943	0.68429786	0	184.27643	64.040459	18.574432	18.574432	138.81041	0	0.13959853	0.31809872	11.076923	5.0242214	2.4793389	8.4107523	3.7183318	1.7951758	2.4056897	28.007517	17.908484	5.0503426	1	0	0	0	8	13.566921	0	0	0	158.81786	21.924551	0	1.82472	21.999775	0	20.14522	0	30.233366	70.767738	0	35.286369	0	43.81287	4.9670501	23.862217	21.999775	0	16.858006	0	35.286369	0	124.23897	35.529999	0.72345036	202.85086	249.08826	2.1129999	3.7073064	-104.33993	-542.76086	-91.423683	-9.1925097	9.1925097	-0.24465001	49.556156	14.348589	-1.2973748	31.279928	0.000055	-2.9234774	1.3873874	2.6488247	0.030075835	-0.10862734	32.577305	3.4677222	-104.701	-538.75848	-92.654152	-9.0103598	9.0103598	-0.15899	0.51195478	1292.2653	2.6779029	3.3801341	-97.575035	-532.7663	-91.550957	-9.2413397	9.2413397	-0.28531	385.70197	301.55258	84.149361	348.33127	37.37067	330.50165	92.059402	217.40323	238.44225	0.78182805	0.21817198	0.90310997	0.096890025	0.85688353	0.23868015	211.53799	0.97522336	0.035460267	2.3476903	2.0636973	0.44209114	184.78125
0	O=[N+]([O-])c1cc(C)cc([N+](=O)[O-])c1NC(=O)OCC	64.5	9	0.44444445	0.80000001	5	2.9066341	8.2384834	680	28	6	30	55.669025	1.8556342	11	8	0.26666668	6	30	3	8	0.26666668	21	0	10.205725	6.3618073	5.2362409	2.8618073	0	269.21298	19	0	10	0	0	0	3	6	0	0	19	14.576985	7.0080719	8.8622799	3.5841169	0	0.48546076	5.2479277	90	2.8298593	1.978155	-1.978155	0.18469813	0.15070294	50.102123	40.068905	0	15.318564	0	0	32.598614	39.703896	0	0	0	13.566921	70.502747	0	0.55446619	0.47266755	0.32104596	0.44553384	0.52733243	0.12448787	145.19348	123.77356	84.069664	116.66827	138.08821	32.598614	1.976	-1.977	1.976	-1.977	0.1847166	0.15073344	0.55446619	0.47266755	0.32104596	0.44553384	0.52733243	0.12448787	145.19348	123.77356	84.069664	116.66827	138.08821	32.598614	0.1847166	0.15073344	17.052631	7.6952662	4.7950053	12.595114	5.5796795	3.4267516	3.6987739	33.046722	18.071278	6.1999402	1	0	0	1	8	13.566921	0	0	5.6825762	122.75697	109.66402	0	2.3798201	0	39.498619	10.999887	122.79627	3.185575	0	0	35.286369	0	98.784492	6.5132499	49.033337	0	101.87002	3.185575	26.280993	35.286369	28.242895	66.652031	129.97	0.88990718	261.86176	302.51807	2.062	2.849227	-172.10005	-1013.8784	-51.590618	-10.13292	10.13292	-1.69648	53.768791	11.200534	-10.782298	27.183779	0.55321431	-8.9469538	1.9308652	3.351697	1.974905	9.5487041	37.966076	3.3028705	-172.64734	-1004.5316	-30.22048	-10.6919	10.6919	-1.74418	1.0026411	2724.1992	3.181057	2.8366187	-156.00446	-986.88379	-78.336304	-9.9288397	9.9288397	-1.73142	462.70242	255.29286	207.40958	282.93085	179.77158	504.45868	410.04874	47.883278	94.40995	0.55174303	0.44825694	0.61147475	0.38852525	1.0902443	0.88620394	263.6521	1.2131835	0.028091358	3.4701517	1.5798864	0.58161396	221.90625
0	O=C(OC1CC(C)CCC1C(C)C)C(=Cc1ccccc1)Cc1ccccc1	64.5	11	0.45454547	0.83333331	6	3.3804581	9.3596163	2077	40	12	60	70.202003	1.1700333	32	10	0.16129032	12	62	2	11	0.17741935	48	0	17.305178	16.488682	10.531486	9.8875351	0	376.53998	28	0	26	0	0	0	0	2	0	0	30	19.93251	18.225405	13.524878	12.13103	0	0.38983503	5.9068904	140	1.6220933	1.6773306	-1.6773306	0.1731244	0.18365352	96.217575	56.089561	0	0	0	14.708499	0	34.074608	187.49338	0	0	0	13.566921	2.503756	0.92393708	0.58726341	0.039714582	0.076062888	0.41273656	0.036348309	373.87512	237.63867	16.070677	30.779177	167.01564	14.708499	1.675	-1.677	1.675	-1.677	0.17313433	0.1836613	0.92393708	0.58726341	0.039714582	0.076062888	0.41273656	0.036348309	373.87512	237.63867	16.070677	30.779177	167.01564	14.708499	0.17313433	0.1836613	22.68	11.4075	7.038734	17.800102	8.8674555	5.4341612	5.6372008	68.701378	37.856625	11.684229	1	0	0	0	25	13.566921	0	0	0	347.06253	17.212255	0	6.3166699	0	7.7454643	41.330753	0	19.603539	22.05398	0	176.43184	74.248398	99.978043	11.5788	34.862103	0	13.232388	16.025373	0	251.90547	25.388649	99.978043	26.299999	0.65157193	404.6543	577.89471	7.7800002	2.0189521	-191.27005	-1711.167	-59.37133	-9.3211002	9.3211002	-0.15313999	74.894608	8.4456024	-0.62873018	55.797783	0.024006872	0.74412888	0.89314491	6.8599763	1.1230508	2.8740966	56.426514	1.9976356	-191.71815	-1682.9769	-28.82193	-9.2690802	9.2690802	-0.16635001	0.2148478	5955.1118	3.9768519	1.9277244	-180.45261	-1689.7133	-50.839031	-9.4567699	9.4567699	-0.23508	660.17804	438.12119	222.05687	636.24939	23.928637	733.85297	372.38937	216.06432	361.46362	0.66364092	0.33635905	0.9637543	0.03624573	1.1115986	0.56407416	456.71323	0.91730654	0.22763661	3.4892948	2.0300457	1.6647871	410.48438
0	O=C(OCCc1ccc(cc1)CCOC(=O)C)C	64.5	13	0.46153846	0.85714287	7	3.4968863	7.96977	787	19	6	36	49.75568	1.3821023	18	10	0.27777779	6	36	2	10	0.27777779	28	0	10.770822	9.1378279	5.9223208	4.5284739	1	250.29399	18	0	14	0	0	0	0	4	0	0	18	13.380469	9.9662552	8.575387	5.6041903	0	0.50325835	5.1699252	80	2.0267959	1.4911343	-1.4911343	0.17372666	0.21130058	80.149216	64.025673	0	0	0	29.416998	0	21.819706	49.019615	0	0	0	27.133842	5.0075121	0.77742422	0.37234595	0.1162131	0.22257577	0.62765402	0.10636268	215.01421	102.98067	32.141354	61.558353	173.59189	29.416998	1.492	-1.49	1.492	-1.49	0.17359249	0.21140939	0.77742422	0.37234595	0.1162131	0.22257577	0.62765402	0.10636268	215.01421	102.98067	32.141354	61.558353	173.59189	29.416998	0.17359249	0.21140939	16.055555	8.9917355	7.9338841	12.515496	6.8981147	6.0148735	4.7962961	39.850273	25.425726	6.9941254	2	0	0	0	12	27.133842	0	0	0	202.20189	34.424511	0	1.89774	0	15.490929	69.724205	41.852516	6.37115	37.736813	0	70.572739	0	66.652031	6.7115998	69.724205	0	0	6.37115	0	108.30955	57.343445	66.652031	52.599998	0.7192691	276.57257	347.9838	2.2160001	2.1725924	-144.10777	-831.42969	-173.27477	-9.4027996	9.4027996	0.20976999	25.812668	3.6583989	-5.2499995	21.682775	0.007997247	2.158282	0.12510744	2.3726201	0.27366561	-2.0342298	26.932774	2.0527291	-144.59407	-827.68439	-158.83069	-9.40345	9.40345	-0.090230003	0.23614712	5222.5552	4.5678968	2.1856949	-134.94112	-818.30316	-165.4034	-9.5123796	9.5123796	0.10936	534.04462	394.8652	139.17943	440.15787	93.886772	589.13892	207.37735	255.68579	381.76154	0.73938614	0.26061386	0.82419676	0.17580323	1.1031642	0.38831463	302.96207	0.97741264	0.029573273	4.6535869	1.0381738	0.80027181	256.07812
0	O=C([nH0]1cc(C)c2ccccc12)C	64.5	6	0.5	1	3	2.374434	7.1226959	223	19	9	24	33.931606	1.4138168	11	3	0.12	10	25	1	3	0.12	14	0	7.7422132	6.8867512	4.2755618	3.3660254	0	173.215	13	0	11	0	0	0	1	1	0	0	14	9.4222851	7.8449349	6.1983771	4.5461121	0	0.64772749	4.8073549	68	2.1073833	0.83246833	-0.83246833	0.27474803	0.34480631	63.294449	28.026482	0	0	12.949531	0	0	33.211121	36.764713	0	0	0	13.566921	0	0.85881478	0.44481829	0.07223624	0.14118522	0.55518168	0.068948984	161.29677	83.542755	13.566921	26.516451	104.27046	12.949531	0.83200002	-0.833	0.83200002	-0.833	0.27524039	0.34453782	0.85881478	0.44481829	0.07223624	0.14118522	0.55518168	0.068948984	161.29677	83.542755	13.566921	26.516451	104.27046	12.949531	0.27524039	0.34453782	9.5510206	3.6300001	1.6460905	6.45082	2.3618262	1.037202	1.1719781	28.596724	14.963277	5.2872248	1	0	0	0	9	13.566921	0	0	0	146.76746	19.649082	0	2.6098199	0	7.1578765	0	0	27.047791	0	0	92.504196	0	66.652031	5.2975502	23.862217	1.8990928	0	3.185575	4.7171016	87.787094	5.2587838	66.652031	22	0.69203019	187.81322	250.29977	2.401	2.2783632	-90.457397	-492.17941	15.88263	-8.6610899	8.6610899	-0.18266	30.311024	6.5464196	-1.7583996	20.081516	0.000167293	-0.91821414	-0.048086181	3.2193553	0.045524567	0.51165116	21.839916	2.0609932	-90.662201	-490.34174	0.79685003	-8.6433201	8.6433201	-0.25156999	0.53288954	1100.8247	2.5209622	2.2054636	-83.627785	-480.19424	-8.4467297	-8.6585503	8.6585503	-0.31924	369.83487	247.57834	122.25652	325.86066	43.974213	205.98517	101.83968	125.32181	104.14549	0.66942942	0.33057058	0.88109773	0.1189023	0.55696529	0.27536529	201.0757	0.95930767	0.026022401	2.2740734	1.9363843	0.36684123	180.5625
0	O=[N+]([O-])c1cc(C)ccc1NC(=O)OCC	64.5	9	0.44444445	0.80000001	5	2.9117048	7.7042832	455	21	6	28	48.367107	1.7273967	12	7	0.25	6	28	2	7	0.25	20	0	9.0193644	6.4391575	4.7308192	2.9451406	0	224.21599	16	0	10	0	0	0	2	4	0	0	16	12.129392	7.1378284	7.5409126	3.7507834	0	0.54356444	5	74	2.5043364	1.5614027	-1.5614027	0.2338939	0.19092791	37.847221	40.306255	6.6995511	8.6190128	0	6.6995511	19.199511	51.958797	12.254904	0	0	13.566921	36.571693	0	0.67466813	0.48926342	0.21452114	0.32533187	0.51073658	0.11081073	157.68575	114.35232	50.138615	76.037682	119.3711	25.899061	1.5599999	-1.559	1.5599999	-1.559	0.23397435	0.19114818	0.67466813	0.48926342	0.21452114	0.32533187	0.51073658	0.11081073	157.68575	114.35232	50.138615	76.037682	119.3711	25.899061	0.23397435	0.19114818	14.0625	6.6666665	4.4236112	10.50309	4.8732924	3.181613	3.1990392	31.009516	17.908484	5.7176585	1	0	0	1	8	13.566921	0	0	5.6825762	134.53743	69.033417	0	2.4716201	0	32.413002	10.999887	71.861267	3.185575	0	0	52.929554	0	96.02774	5.8478098	41.94772	0	50.935009	3.185575	23.524246	52.929554	28.242895	66.652031	84.150002	0.80474907	233.72342	278.61603	2.092	3.2447336	-136.08679	-745.32794	-63.84174	-9.3700399	9.3700399	-1.16845	38.264091	8.7333851	-7.0328269	27.685715	0.016588325	-4.1680675	1.3363571	2.7710962	2.3390257	-2.2790501	34.71854	4.5252767	-136.5101	-740.95563	-49.954369	-9.8494596	9.8494596	-1.04044	1.0469005	2308.8262	3.2089455	3.0146451	-124.30739	-728.11517	-80.28701	-9.2444096	9.2444096	-1.22408	440.51065	262.93756	177.57309	317.80905	122.7016	410.18259	276.83646	85.364464	133.34613	0.5968926	0.40310737	0.72145599	0.27854401	0.93115246	0.62844443	240.35953	1.089088	0.013202166	3.585727	1.4633719	0.41200244	205.875
0	ClCc1cc2ccccc2cc1C	65	7	0.42857143	0.75	4	2.5055313	7.1040564	232	19	10	24	28.965803	1.2069085	11	2	0.079999998	11	25	0	2	0.079999998	14	0	8.3051014	7.1712084	4.8873878	4.0856042	1	190.67299	13	0	12	1	0	0	0	0	0	0	14	9.2591486	8.2591486	6.3088617	5.6017551	0	0.64772749	4.8073549	66	1.9928889	0.6004687	-0.6004687	0.10438048	0.20048949	32.339451	25.592316	0	0	0	0	0	39.836739	61.274521	29.581947	0	0	0	0	1	0.6928733	0	0	0.3071267	0	188.62497	130.69321	0	0	57.931767	0	0.602	-0.60000002	0.602	-0.60000002	0.10465116	0.2	1	0.6928733	0	0	0.3071267	0	188.62497	130.69321	0	0	57.931767	0	0.10465116	0.2	9.5510206	4.0221605	1.92	7.718595	3.1873667	1.4963194	1.8924611	30.634724	12.445277	5.7468557	0	0	0	0	13	0	0	0	0	180.79523	0	0	4.15342	0	0	0	0	6.37115	0	0	111.00504	0	91.658096	5.8446999	0	0	0	6.37115	5.1459289	125.04254	0	72.474655	0	0.71762115	188.62497	265.70148	4.224	1.6091765	-89.397339	-477.01901	19.052139	-8.7380505	8.7380505	-0.44299999	36.227802	0.937298	0.12760881	31.058107	0.00589437	-0.69435346	-0.046733093	3.8538527	0.010468339	0.41938406	30.930498	2.4776554	-88.652145	-473.10953	17.43646	-8.76861	8.76861	-0.66232002	0.25846314	1513.4265	2.8173194	1.464096	-82.73378	-466.44379	20.83647	-8.8469896	8.8469896	-0.56971997	390.46628	188.90285	201.56343	390.46628	0	113.71951	120.93806	12.660589	7.2185478	0.48378786	0.51621217	1	0	0.2912403	0.30972728	216.70047	0.97196907	0.029978311	2.5898883	1.626092	0.44841966	196.17188
0	BrCC(Br)c1cccc(c1)C(Br)CBr	65	8	0.5	1	4	2.7419138	7.3118234	311	19	6	24	35.600536	1.4833558	10	4	0.16666667	6	24	0	4	0.16666667	18	0	13.734159	5.878315	8.2604609	3.215214	1	449.806	14	4	10	0	0	0	0	0	0	0	14	10.552042	6.5520415	6.6850705	4.1161566	0	0.59167278	4.8073549	64	2.4458148	0.63986683	-0.63986683	0.097471029	0.14110957	43.082279	17.061544	0	0	0	0	0	4.4170794	223.51901	0	0	0	0	0	1	0.79122519	0	0	0.20877479	0	288.07993	227.9361	0	0	60.143822	0	0.63999999	-0.63800001	0.63999999	-0.63800001	0.096874997	0.14106584	1	0.79122519	0	0	0.20877479	0	288.07993	227.9361	0	0	60.143822	0	0.096874997	0.14106584	12.071428	5.7777777	3.2727273	19.608795	9.7312698	5.664866	13.629891	36.46793	16.09207	7.4193072	0	0	0	0	14	0	0	0	0	278.35919	0	0	5.5394001	0	0	0	37.475868	6.37115	0	0	70.572739	8.5606508	183.81638	7.7588	0	0	0	14.931801	0	70.572739	37.475868	183.81638	0	1.3131608	288.07993	342.53687	5.5689998	1.4713562	-122.79369	-608.92792	23.46954	-9.8067398	9.8067398	-0.39552	33.500484	6.4550686	0.40885171	23.735222	0.008064173	-1.0196571	0.55559301	2.6179326	0.045179643	0.1286052	23.32637	1.1950803	-121.91198	-605.33429	17.64385	-9.8249702	9.8249702	-0.71342999	0.33481699	5814.3379	3.5953197	1.5092416	-119.40768	-605.79755	21.07527	-9.9484501	9.9484501	-1.2511801	491.20935	142.61888	348.59045	491.20935	0	91.276085	222.40073	205.97159	131.12463	0.29034236	0.70965761	1	0	0.18581912	0.45276156	294.70779	1.6352865	0.15622775	2.4648409	1.5733045	0.97424459	275.0625
0	CC(c1ccccc1)=C(C)c1ccccc1	65	9	0.44444445	0.80000001	5	2.9087234	7.6952562	448	22	12	32	32	1	16	4	0.12121212	12	33	1	5	0.15151516	20	0	9.7735023	9.7735023	5.5713673	5.5713673	0	208.304	16	0	16	0	0	0	0	0	0	0	17	11.380469	11.380469	7.7876935	7.7876935	0	0.56510133	5.0874629	78	1.8527932	0.7867077	-0.7867077	0.079257071	0.078457125	25.592316	42.653858	0	0	0	0	0	46.329514	122.54904	0	0	0	0	0	1	0.71219289	0	0	0.28780708	0	237.12473	168.87856	0	0	68.246178	0	0.78799999	-0.78600001	0.78799999	-0.78600001	0.078680202	0.078880407	1	0.71219289	0	0	0.28780708	0	237.12473	168.87856	0	0	68.246178	0	0.078680202	0.078880407	12.456747	6.0743804	3.25	8.5233278	4.0398445	2.1155355	2.1520574	38.82869	17.491312	6.9814196	0	0	0	0	16	0	0	0	0	225.73601	0	0	4.6371999	0	0	0	0	6.37115	0	0	182.80299	0	66.652031	7.1046	0	0	0	6.37115	6.37115	176.43184	0	66.652031	0	0.62058252	237.12473	335.65884	5.4116001	0.31202886	-98.339165	-645.43976	54.19273	-9.3232899	9.3232899	0.54465002	56.674934	2.0940559	-0.066363625	35.224827	0.000420113	1.8564451	0.12744173	3.8824422	0.24727063	15.345748	35.291191	0.042755116	-98.478073	-641.17694	52.14632	-9.2446804	9.2446804	0.28209001	0.03274399	1619.4481	2.7882693	0.37716573	-92.862404	-635.17426	48.51075	-9.4858398	9.4858398	0.40057001	444.45853	277.47577	166.98273	444.45853	0	218.65092	131.24843	110.49306	87.402489	0.62430078	0.37569925	1	0	0.49194899	0.29529962	268.93802	0.86776382	0.33689561	2.1942852	2.01736	1.2736225	240.04688
0	O=C(OC1CC(C)CCC1C(C)C)C(=Cc1ccccc1)C(=O)c1ccccc1	65	11	0.45454547	0.83333331	6	3.3705947	9.467473	2218	44	12	59	72.902901	1.2356424	30	10	0.16393442	12	61	3	11	0.18032786	46	0	17.506319	16.281574	10.528502	9.6804285	1	390.52298	29	0	26	0	0	0	0	3	0	0	31	20.802753	18.095648	13.952397	11.9812	0	0.3796615	5.9541965	146	1.6851747	1.8967361	-1.8967361	0.15702079	0.16224074	78.985489	58.2981	0	8.458519	0	14.708499	0	31.86607	187.49338	0	0	0	27.133842	2.503756	0.89169288	0.60812914	0.072384335	0.10830712	0.39187086	0.035922784	365.10156	248.99706	29.637598	44.346096	160.45061	14.708499	1.8940001	-1.897	1.8940001	-1.897	0.15733896	0.16236162	0.89169288	0.60812914	0.072384335	0.10830712	0.39187086	0.035922784	365.10156	248.99706	29.637598	44.346096	160.45061	14.708499	0.15733896	0.16236162	23.658689	11.571428	6.7383409	18.098087	8.7612429	5.0633321	5.4676461	68.169792	36.628208	11.792748	2	0	0	0	24	27.133842	0	0	0	331.25403	25.670774	0	5.9569001	0	13.433075	41.330753	0	43.465755	3.185575	0	176.43184	74.248398	99.978043	11.64145	58.724319	0	13.232388	16.025373	0	233.03706	31.07626	99.978043	43.369999	0.6743927	409.44766	579.07355	7.2470002	3.4298036	-203.94278	-1763.4952	-79.434113	-9.7361097	9.7361097	-0.42576	90.033775	11.505613	-0.68368053	57.505943	0.027981406	-1.4743943	1.1930664	6.2367859	0.67142493	13.564388	58.189625	3.6815422	-204.43765	-1738.0012	-56.476822	-9.5840502	9.5840502	-0.39884999	0.57261533	6628.7866	4.119967	3.3465717	-191.82771	-1738.9723	-75.214203	-9.8273602	9.8273602	-0.48546001	701.13666	442.60202	258.53464	660.41998	40.71669	838.28827	490.44022	184.06738	347.84802	0.63126355	0.36873645	0.94192761	0.058072403	1.1956131	0.69949305	454.39313	0.9523499	0.15704423	3.5535958	2.5357099	1.4082476	410.0625
0	[nH0]1c2[nH0]([nH0]cc2c(C)cc1C)c1ccccc1	65.5	8	0.5	1	4	2.8103054	7.8881254	486	26	15	30	41.043144	1.3681048	13	3	0.09375	16	32	0	3	0.09375	16	0	9.8830929	8.5414515	5.6293349	4.2767091	0	223.27899	17	0	14	0	0	0	3	0	0	0	19	11.828063	9.8364992	8.2540197	5.8626084	0	0.56150466	5.2479277	92	1.7083285	1.0069941	-1.0069941	0.16256984	0.23082031	34.500408	53.303169	0	11.190562	0	0	0	76.468605	36.764713	0	9.4210396	5.6825762	0	0	0.97500306	0.56453758	0.024996918	0.024996918	0.43546242	0	221.6485	128.33693	5.6825762	5.6825762	98.994141	0	1.008	-1.007	1.008	-1.007	0.16269842	0.23038729	0.97500306	0.56453758	0.024996918	0.024996918	0.43546242	0	221.6485	128.33693	5.6825762	5.6825762	98.994141	0	0.16269842	0.23038729	12.055402	4.9382715	2.2907231	8.0251808	3.1946306	1.4482	1.5080875	36.608311	17.51169	6.839747	2	0	0	0	11	15.103616	0	0	0	178.38445	24.589664	0	3.0373399	0	35.225109	0	0	5.9423227	0	0	130.11848	0	66.652031	6.8339	0	35.225109	0	5.9423227	7.0450215	123.07346	0	66.652031	30.709999	0.69621855	227.33107	320.70245	2.73753	2.3310068	-112.28394	-701.45715	121.73513	-8.57763	8.57763	-0.47225001	45.540134	4.3295994	-0.94231898	36.444939	0.000167139	-1.3730992	0.99303097	3.836313	0.075553648	-0.063917018	37.38726	1.9957047	-112.47243	-700.59564	83.530869	-8.5929499	8.5929499	-0.63896	0.48822474	2142.3589	3.0975776	2.0902069	-101.65254	-683.2442	84.419144	-8.5623598	8.5623598	-0.68660998	450.09631	285.48114	164.61517	446.45255	3.6437507	287.76498	165.76747	120.86596	121.99751	0.63426679	0.36573324	0.9919045	0.008095491	0.63934094	0.36829334	253.27998	0.94006026	0.010627167	3.1583292	1.9333595	0.32558632	237.51562
0	BrCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	65.5	7	0.42857143	0.75	4	2.6247249	7.9281411	478	27	6	21	44.322517	2.1105962	4	4	0.19047619	6	21	3	4	0.19047619	12	0	9.6168985	3.8618073	5.1632495	2.0082538	1	306.02798	17	1	7	0	0	0	3	6	0	0	17	13.162772	4.4307213	7.8791165	2.7079082	0	0.52255934	5.0874629	82	2.8978567	1.6361911	-1.6361911	0.17601363	0.15788192	17.275753	45.124683	2.2085397	0	0	20.098654	0	0	43.624847	0	0	0	101.79314	0	0.47032496	0.63190699	0.4423373	0.52967507	0.36809298	0.087337747	108.23383	145.418	101.79314	121.8918	84.707626	20.098654	1.636	-1.6339999	1.636	-1.6339999	0.17603911	0.15789473	0.47032496	0.63190699	0.4423373	0.52967507	0.36809298	0.087337747	108.23383	145.418	101.79314	121.8918	84.707626	20.098654	0.17603911	0.15789473	15.058824	6.25	3.4844444	12.406591	5.0821805	2.8038983	3.7089725	26.149172	9.4308281	5.4301391	0	0	0	0	8	0	0	0	0	105.38664	121.8918	0	2.5725	0	21.256849	0	152.80502	3.185575	0	0	35.286369	0	72.962273	5.9241199	21.256849	0	152.80502	3.185575	8.2702427	54.024303	0	45.954094	137.46001	1.2048688	230.12563	253.99278	2.7130001	1.0714617	-166.40723	-847.17938	51.791561	-11.56194	11.56194	-2.6622601	36.824398	8.4707279	-19.235847	10.489394	0.023865199	-10.266574	2.060178	3.1198196	0.84803683	12.660414	29.725241	0.92389071	-166.57742	-840.38812	83.255966	-11.97175	11.97175	-2.855	0.21600164	2754.4692	3.0001183	1.0483396	-151.0744	-821.9126	16.97361	-11.83564	11.83564	-2.79054	401.771	107.59065	294.18033	170.42542	231.34558	176.01831	480.69067	186.58969	304.67236	0.267791	0.73220903	0.42418545	0.57581455	0.43810606	1.1964295	230.42781	1.5838422	0.081844799	2.1294346	1.7916571	0.60919994	193.21875
0	O=C(OC)C=1Cc2ccccc2C=1C	65.699997	7	0.42857143	0.75	4	2.5758195	7.3247094	284	21	6	26	34.172333	1.3143204	12	4	0.14814815	6	27	2	4	0.14814815	19	0	8.333004	7.5165076	4.6009536	3.784457	0	188.226	14	0	12	0	0	0	0	2	0	0	15	10.129392	8.4222851	6.736382	5.0436769	0	0.61744827	4.9068904	72	2.0440459	0.93514043	-0.93514043	0.31024471	0.33682635	57.23444	29.857702	0	0	0	14.708499	0	25.373297	49.019615	0	0	0	13.566921	2.503756	0.83991212	0.47051701	0.08358641	0.1600879	0.52948302	0.076501489	161.48506	90.463593	16.070677	30.779177	101.80064	14.708499	0.935	-0.935	0.935	-0.935	0.31016043	0.33689839	0.83991212	0.47051701	0.08358641	0.1600879	0.52948302	0.076501489	161.48506	90.463593	16.070677	30.779177	101.80064	14.708499	0.31016043	0.33689839	10.515555	4.2448978	1.8834721	7.6497684	3.0045149	1.3052555	1.6417031	30.725515	15.992484	5.5386987	1	0	0	0	11	13.566921	0	0	0	152.94351	17.212255	0	2.1891699	0	7.7454643	34.862103	0	6.37115	57.437847	0	73.758316	0	33.326015	5.4755998	34.862103	0	0	9.5567245	3.185575	89.441139	7.7454643	68.709885	26.299999	0.70368159	192.26424	267.48746	2.4890001	2.3590496	-101.55379	-558.21649	-44.843121	-9.1690502	9.1690502	-0.67934	39.664265	21.34816	-0.52144665	21.964077	0.001307595	-0.9841578	-0.86516899	2.0892382	0.98885649	-4.8733501	22.485523	2.4127998	-101.81453	-554.46722	-48.04417	-9.13972	9.13972	-0.77886999	0.16721159	1521.3203	2.8429585	2.2260237	-95.124252	-547.83881	-48.376411	-9.2521801	9.2521801	-0.72248	401.45786	269.02228	132.43559	362.46994	38.98793	251.53583	123.82727	136.5867	127.70856	0.67011338	0.32988665	0.90288413	0.097115874	0.62655598	0.30844399	217.76816	0.93732208	0.022106132	2.8862031	1.5768265	0.42912444	200.8125
0	OC12CCCC2c2ccccc21	66	5	0.40000001	0.66666669	3	2.1950407	6.88656	170	17	6	24	28.965803	1.2069085	12	1	0.03846154	6	26	0	1	0.03846154	20	0	6.9552851	6.5080719	4.6401091	4.416502	0	160.216	12	0	11	0	0	0	0	1	0	0	14	8.181798	7.1817985	5.8223152	5.3223152	0	0.71067685	4.8073549	72	1.8696473	0.77879304	-0.77879304	0.27047193	0.49222672	29.857702	17.061544	0	0	10.324173	0	0	30.521019	49.019615	0	0	0	0	7.7675405	0.87484252	0.60399318	0.053735416	0.12515748	0.39600682	0.071422063	126.45988	87.308174	7.7675405	18.091713	57.24342	10.324173	0.77999997	-0.77700001	0.77999997	-0.77700001	0.27051282	0.4929215	0.87484252	0.60399318	0.053735416	0.12515748	0.39600682	0.071422063	126.45988	87.308174	7.7675405	18.091713	57.24342	10.324173	0.27051282	0.4929215	7.4081631	2.2727273	0.77854669	5.9791379	1.7950121	0.6044715	0.8943854	28.163515	13.118484	4.75881	1	0	0	1	11	0	0	0	0	117.28508	0	13.566921	2.4668	25.385227	0	0	0	6.37115	0	4.4107962	70.572739	56.605217	0	4.7047801	0	25.385227	0	10.781946	0	127.17796	0	0	20.23	0.69134343	144.55159	231.7459	2.3080001	1.2018719	-82.001648	-454.89868	46.847698	-9.4036703	9.4036703	0.2296	77.634262	41.204285	-0.070066877	23.691088	1.1158438	-0.31700617	-3.5968461	5.1292195	0.078722708	10.090673	23.761154	1.3449123	-82.2192	-452.79343	33.08503	-9.3407001	9.3407001	0.02107	0.34002975	854.72327	2.3097227	1.1684083	-77.153252	-446.3121	40.56662	-9.5198097	9.5198097	0.093350001	356.09161	234.89609	121.19554	321.31174	34.779888	183.21895	94.168938	113.70055	89.050011	0.65965068	0.34034932	0.90232885	0.097671174	0.51452756	0.26445141	188.11223	0.94470459	0.12222207	2.3154058	1.2912952	0.8094722	169.59375
0	O=C1C=C(C=Cc2ccccc2)CCC1	66	9	0.44444445	0.80000001	5	3.0020404	7.4711604	412	17	6	29	34.275513	1.1819142	14	2	0.06666667	6	30	3	3	0.1	21	0	8.6483707	8.2401228	5.3099484	5.1058245	0	198.265	15	0	14	0	0	0	0	1	0	0	16	10.510225	9.5102253	7.3433366	6.7659864	0	0.59002918	5	72	1.64475	0.85257763	-0.85257763	0.18339729	0.34327951	34.293629	34.123089	0	8.458519	0	0	0	34.074608	85.784325	0	0	0	13.566921	0	0.9354881	0.63445157	0.064511888	0.064511888	0.36554843	0	196.73418	133.42586	13.566921	13.566921	76.875237	0	0.84899998	-0.85299999	0.84899998	-0.85299999	0.18374558	0.34349355	0.9354881	0.63445157	0.064511888	0.064511888	0.36554843	0	196.73418	133.42586	13.566921	13.566921	76.875237	0	0.18374558	0.34349355	11.484375	5.915	3.8109641	8.0483751	4.02876	2.5353196	2.1616647	34.777103	16.262897	6.2591605	1	0	0	0	13	13.566921	0	0	0	178.31052	8.458519	0	3.3792	0	5.6876111	23.862217	0	3.185575	3.185575	0	123.50229	74.248398	0	6.2417002	23.862217	0	0	6.37115	0	180.10751	23.330795	0	17.07	0.66136235	210.3011	299.78271	3.105	3.9240313	-99.946312	-566.80554	4.7634702	-9.0532198	9.0532198	-0.73418999	29.282312	3.8527079	-0.66587859	28.395039	0.11167502	-2.9611061	0.33524629	2.4222741	0.1081222	-5.8346291	29.060917	3.3824422	-100.13839	-562.38855	6.25876	-9.1714497	9.1714497	-0.62124002	0.54425228	2539.8909	3.5791879	3.6650305	-93.982353	-556.43707	5.9046102	-9.16504	9.16504	-0.82666999	441.29092	261.89951	179.39143	404.39127	36.899662	222.35268	153.02089	82.508064	69.331779	0.59348488	0.40651512	0.91638243	0.083617538	0.50386864	0.34675738	240.93483	0.93246323	0.030229824	3.4875474	1.3536508	0.60637033	212.625
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1[nH0]cccc1	66	14	0.5	1	7	3.5267775	9.9094143	3114	78	6	39	69.731209	1.7879797	5	10	0.25641027	6	39	1	10	0.25641027	32	0	15.090259	7.309401	7.6873031	3.2886751	0	540.17297	34	0	14	0	17	0	2	1	0	0	34	27.397341	7.9831276	14.749019	3.9469235	0	0.32275695	6.0874629	188	3.4668634	4.0970645	-4.0970645	0.11235768	0.07465595	16.745916	17.061544	11.190562	8.6190128	0	0	37.627407	24.509808	12.254904	0	202.44681	5.6825762	13.566921	0.13689101	0.83703005	0.73918414	0.055414639	0.16296996	0.26081589	0.10755532	292.82855	258.5979	19.386389	57.013794	91.244438	37.627407	4.0949998	-4.098	4.0949998	-4.098	0.11233211	0.074670568	0.83703005	0.73918414	0.055414639	0.16296996	0.26081589	0.10755532	292.82855	258.5979	19.386389	57.013794	91.244438	37.627407	0.11233211	0.074670568	32.029411	9.3866663	4.8382869	26.297535	7.6583633	3.9299617	5.9234138	40.444965	28.855036	7.0850897	2	0	0	1	29	19.249496	0	0	5.6825762	294.84967	24.140093	0	6.0295	0	60.583092	23.862217	0	0	0	0	70.143913	0	256.64984	7.3550701	23.862217	271.10745	20.528027	0	20.338671	70.143913	5.2587838	0	41.990002	1.3157586	349.84235	410.54111	8.1322002	4.9172454	-470.19888	-3164.4587	-771.62128	-9.6510801	9.6510801	-1.2234401	58.147736	10.909002	6.6735282	28.918118	0.009024202	2.4021699	0.72936118	2.5348947	1.1486648	15.047336	22.244589	5.1347256	-466.00009	-3090.6047	-731.5921	-9.64394	9.64394	-1.84246	0.73324054	9142.7441	4.1140718	4.8904362	-426.79529	-3034.623	-819.42444	-9.5842199	9.5842199	-1.63792	569.92352	139.57793	430.34561	525.53265	44.390877	571.57159	1763.5563	290.76767	1191.9846	0.24490641	0.75509357	0.9221108	0.077889182	1.0028918	3.0943735	356.23615	1.7758808	0.07225509	4.2058043	1.3907815	1.1305331	304.17188
0	O(CC#C)Cc1cc(COCC#C)c(cc1COCC#C)COCC#C	66	13	0.46153846	0.85714287	7	3.5032296	9.1345053	1847	33	6	48	63.863209	1.3304836	22	16	0.33333334	6	48	0	20	0.41666666	38	4	14.753949	13.120955	7.9472294	5.6378284	0	350.414	26	0	22	0	0	0	0	4	0	0	26	19.037323	16.208897	12.76108	8.7610798	0	0.39124358	5.7004399	112	2.6634977	2.3932235	-2.3932235	0.051340349	0.15157375	0	136.58212	76.866714	0	0	0	0	8.8341589	87.74379	103.41943	0	0	0	10.015024	0.97634959	0.49594244	0.023650393	0.023650393	0.50405753	0	413.44623	210.01241	10.015024	10.015024	213.44884	0	2.392	-2.392	2.392	-2.392	0.051421404	0.15175585	0.97634959	0.49594244	0.023650393	0.023650393	0.50405753	0	413.44623	210.01241	10.015024	10.015024	213.44884	0	0.051421404	0.15175585	24.038462	16	10.222222	17.506559	11.492822	7.2704296	7.7384529	56.597446	31.714554	10.32721	4	0	0	0	22	10.015024	0	0	0	397.78671	0	0	3.3514321	0	0	43.99955	151.82733	138.69504	0	0	35.286369	0	83.705032	10.1218	43.99955	0	0	80.864594	0	118.9914	209.65776	0	36.919998	0.68019271	423.46124	515.1687	3.5599999	0.058745213	-190.48288	-1383.7935	80.27079	-9.3105497	9.3105497	0.10306	56.70948	4.2851481	3.7384512	36.104626	0.002313542	0.60095876	0.20886827	3.9142163	0.48465648	12.194308	32.366173	0.038509738	-190.96222	-1372.3392	96.513992	-9.2671204	9.2671204	0.00558	0.006803358	7199.832	4.5328407	0.072594769	-178.28125	-1361.311	88.334892	-9.3874102	9.3874102	0.039659999	704.79504	343.62314	361.17188	687.45557	17.339449	821.94653	863.9231	17.548727	41.976555	0.48755047	0.5124495	0.97539788	0.024602117	1.1662208	1.2257793	436.45129	0.92598766	0.18377948	4.0760021	1.8642334	1.7473621	378.42188
0	FC(F)(F)C(C(=O)NCCCCCCCCCC)C(F)(F)F	66	14	0.5	1	7	3.6569748	8.5613298	1354	27	0	45	74.278717	1.6506382	23	14	0.31818181	0	44	1	14	0.31818181	43	0	12.617347	9.4413109	7.5147033	5.573132	0	335.332	22	0	14	0	6	0	1	1	0	0	21	17.225769	9.5186615	10.103389	5.6177902	0	0.42561889	5.3923173	98	3.8993857	2.1183298	-2.1183298	0.19335513	0.16768835	102.76543	4.2653861	0	8.6190128	12.949531	0	18.091003	8.701313	79.656868	0	71.451813	0	13.566921	0.13689101	0.86026305	0.5418849	0.042797107	0.13973692	0.4581151	0.096939817	275.45984	173.51381	13.703812	44.744347	146.69037	31.040535	2.125	-2.119	2.125	-2.119	0.19294117	0.16753185	0.86026305	0.5418849	0.042797107	0.13973692	0.4581151	0.096939817	275.45984	173.51381	13.703812	44.744347	146.69037	31.040535	0.19294117	0.16753185	22	10.714286	10.425241	20.040232	9.7143888	9.4203882	8.8490267	45.220238	33.979759	7.3697867	1	0	0	1	19	13.566921	0	0	5.6825762	267.92728	12.949531	0	4.9840999	18.01075	20.777815	23.862217	18.439579	4.4107962	0	0	0	150.94725	123.08669	7.1219702	23.862217	89.760681	37.940578	0	0	150.94725	23.698362	33.326015	29.1	0.85495025	320.20416	392.22397	4.9365201	4.7827711	-240.74048	-1398.9275	-408.68723	-10.59072	10.59072	0.07277	6.8589339	5.2962065	-8.0787096	10.317728	0.012398446	-2.4576993	-0.16785328	1.484639	1.0098313	-10.084185	18.396439	4.7320647	-239.60349	-1381.5475	-366.7485	-11.0651	11.0651	-0.31722	0.74576908	8787.7939	5.119204	4.7854476	-221.83173	-1354.9579	-403.46164	-10.28106	10.28106	-0.28134999	590.39197	353.04971	237.34227	564.99243	25.399548	750.23065	502.92825	115.70746	247.3024	0.59799206	0.40200794	0.9569785	0.043021496	1.2707331	0.8518548	348.14169	1.1536444	0.038205128	4.9545074	1.3211881	0.96841455	290.67188
0	ClC1c2ccccc2C1=O	66.5	5	0.40000001	0.66666669	3	2.1166077	6.3344417	109	12	6	15	22.993719	1.5329145	5	0	0	6	16	1	0	0	9	0	5.9288931	4.3867512	3.5134783	2.6547005	1	152.58	10	0	8	1	0	0	0	1	0	0	11	7.1378284	5.1378284	4.8045306	3.6498299	0	0.76016748	4.4594316	54	2.0378513	0.63952267	-0.63952267	0.28990003	0.45365003	2.2085397	21.326929	0.96615577	8.458519	0	0	0	2.2085397	49.019615	29.581947	0	0	13.566921	0	0.8934567	0.74115849	0.10654329	0.10654329	0.25884151	0	113.77025	94.377022	13.566921	13.566921	32.960144	0	0.639	-0.639	0.639	-0.639	0.28951487	0.45383412	0.8934567	0.74115849	0.10654329	0.10654329	0.25884151	0	113.77025	94.377022	13.566921	13.566921	32.960144	0	0.28951487	0.45383412	6.6942148	2.25	0.84688091	5.4361062	1.7799941	0.65571117	0.96762365	20.395966	6.8440351	4.0344481	1	0	0	0	8	13.566921	0	0	0	101.75275	8.458519	0	2.2583001	0	5.6876111	0	0	30.233366	0	0	70.572739	4.7258277	39.148643	3.9477501	23.862217	0	0	11.096977	0	70.572739	5.6876111	39.148643	17.07	0.8431372	127.33717	180.96698	2.1259999	3.5923131	-77.40255	-321.33578	29.43338	-10.06151	10.06151	-0.6293	32.994225	18.513668	0.83760762	14.685646	0.000425561	-2.1295362	-2.9190438	2.6871393	0.030484695	0.02638947	13.848039	3.8133333	-76.695442	-319.61172	6.8870001	-9.9664097	9.9664097	-0.74580002	0.59322357	759.90033	2.2316675	3.1273394	-70.82782	-312.34839	19.145161	-10.06611	10.06611	-0.65197003	314.40082	128.61458	185.78624	276.21744	38.183376	82.184715	118.7174	57.171658	36.532692	0.40907839	0.59092164	0.8785519	0.12144808	0.26140109	0.37759891	156.18571	1.1162689	0.05295068	1.8816924	1.3971061	0.43299651	136.6875
0	O(C)c1cc2CC(C#N)c2cc1C	66.5	8	0.5	1	4	2.6248126	7.0849495	242	18	6	24	33.931606	1.4138168	11	4	0.16	6	25	0	4	0.16	18	1	7.7946196	6.9391575	4.3298316	3.4938524	0	173.215	13	0	11	0	0	0	1	1	0	0	14	9.4222851	7.7151785	6.2575502	4.4350882	0	0.64772749	4.8073549	68	1.9471102	0.75372362	-0.75372362	0.10478858	0.46123248	46.324589	54.350342	0	0	0	0	0	46.329514	12.254904	0	17.742489	0	0	2.503756	0.98605192	0.43915436	0.013948067	0.013948067	0.56084561	0	177.00183	78.830666	2.503756	2.503756	100.67493	0	0.755	-0.755	0.755	-0.755	0.10463576	0.46092716	0.98605192	0.43915436	0.013948067	0.013948067	0.56084561	0	177.00183	78.830666	2.503756	2.503756	100.67493	0	0.10463576	0.46092716	9.5510206	3.6300001	1.5306122	6.9090858	2.547195	1.0464321	1.353753	28.596724	14.601277	5.1801219	1	0	0	0	10	17.742489	0	0	0	141.62602	10.962276	0	2.1668739	10.999887	0	0	47.661102	9.5567245	54.252274	4.4107962	35.286369	0	38.569443	4.9789	0	42.059242	0	35.812695	0	54.154774	0	68.709885	33.02	0.69625193	179.50558	248.78207	1.743	3.5601265	-90.403473	-481.74948	44.56213	-8.9161196	8.9161196	0.13494	40.425766	12.510468	-0.20958643	23.376137	0.003012793	-2.6545501	-0.099259079	2.7083254	0.018401057	1.9270846	23.585724	3.4503572	-90.611198	-479.18207	27.92108	-8.9855099	8.9855099	-0.16873001	0.55914199	1300.5931	2.7401731	3.7684572	-83.537079	-470.75961	39.78989	-9.0805597	9.0805597	0.00345	394.10294	265.39395	128.70898	390.98056	3.122385	200.37244	97.175285	136.68495	103.19714	0.67341274	0.32658723	0.99207723	0.007922765	0.50842661	0.24657336	209.04102	0.95042521	0.071838789	2.4647443	1.7161847	0.6606195	182.25
0	O=C1c2ccccc2CC(c2ccccc2)C1C(=O)C	66.5	9	0.44444445	0.80000001	5	2.8743007	8.3879709	733	34	12	36	45.058651	1.2516291	16	3	0.078947365	12	38	2	3	0.078947365	24	0	11.374456	10.55796	6.8574424	6.4491944	1	264.32401	20	0	18	0	0	0	0	2	0	0	22	14.112519	12.112519	9.6815405	8.5268402	0	0.49991596	5.4594316	106	1.7911429	1.2244905	-1.2244905	0.14221416	0.24249259	32.066242	38.388474	8.458519	8.458519	0	0	0	31.86607	110.29414	0	0	0	27.133842	0	0.89428335	0.65958941	0.10571662	0.10571662	0.34041059	0	229.53197	169.29405	27.133842	27.133842	87.371758	0	1.225	-1.222	1.225	-1.222	0.14204082	0.24304418	0.89428335	0.65958941	0.10571662	0.10571662	0.34041059	0	229.53197	169.29405	27.133842	27.133842	87.371758	0	0.14204082	0.24304418	14.917356	6.405827	2.9789076	10.452825	4.3967223	2.0137584	2.2979085	43.952686	19.407312	7.979949	2	0	0	0	16	27.133842	0	0	0	198.53609	16.917038	0	3.4143701	0	11.375222	23.862217	0	37.829739	18.868406	4.4107962	158.78867	0	33.326015	7.7830501	47.724434	0	4.4107962	13.967521	0	177.65706	11.375222	33.326015	34.139999	0.69764483	256.6658	378.88046	2.898	3.9430153	-137.24278	-958.75818	-22.46711	-9.6389704	9.6389704	-0.55067998	57.249527	7.7169418	-1.9310687	41.22739	0.18902585	-1.4111009	0.80178791	4.789887	0.11129776	2.5244935	43.158463	3.8783176	-137.4859	-946.83588	-12.88067	-9.5628004	9.5628004	-0.63423002	0.6081441	2446.3899	3.0422475	3.6748052	-128.60938	-940.9906	-25.659	-9.7762699	9.7762699	-0.62119001	471.89487	268.61215	203.2827	422.87851	49.01635	329.0499	248.41145	65.32946	80.638435	0.56922036	0.43077964	0.89612865	0.10387134	0.69729495	0.52641273	284.664	0.98824251	0.25884673	2.6045451	1.7053351	1.325114	267.46875
0	O=C1OC(OCC)c2cccc(OC)c21	67	8	0.5	1	4	2.6498792	7.5319748	343	23	6	27	39.308666	1.4558765	12	5	0.17857143	6	28	1	5	0.17857143	21	0	8.6495008	7.0165076	4.7704992	2.9897988	0	208.213	15	0	11	0	0	0	0	4	0	0	16	10.836499	7.7151785	7.2743869	3.8569367	0	0.59002918	5	76	2.0811493	1.4137926	-1.4137926	0.21165097	0.24552576	54.953648	49.055534	0	11.154908	0	14.708499	0	31.002581	24.509808	0	0	0	16.070677	5.0075121	0.8266679	0.37096485	0.10209177	0.17333207	0.62903517	0.071240306	170.67648	76.590576	21.07819	35.78669	129.87259	14.708499	1.413	-1.414	1.413	-1.414	0.21160652	0.24540311	0.8266679	0.37096485	0.10209177	0.17333207	0.62903517	0.071240306	170.67648	76.590576	21.07819	35.78669	129.87259	14.708499	0.21160652	0.24540311	11.484375	4.8884296	2.0978148	9.076623	3.7928848	1.6031878	2.2951057	30.569515	19.824484	5.4635148	2	0	0	0	9	16.070677	0	0	0	153.67642	28.17453	0	1.9962	10.999887	7.7454643	21.999775	20.926258	30.233366	35.383869	0	52.929554	8.5265026	38.569443	5.2887502	45.861992	10.999887	0	20.141081	0	52.929554	28.671722	68.709885	44.759998	0.77035248	206.46317	270.28275	2.076	5.3047042	-123.78822	-677.64404	-127.88024	-9.5879602	9.5879602	-0.60505998	40.232723	17.31398	-0.13998619	21.855494	0.003229969	-3.4287148	0.28235924	1.5993381	0.098667219	-0.82167792	21.99548	5.1266799	-124.2291	-674.78326	-138.03046	-9.4348202	9.4348202	-0.72152001	0.91006029	1719.1958	2.8734839	4.8698959	-115.45184	-666.06201	-130.40199	-9.6270103	9.6270103	-0.64791	422.99609	304.48074	118.51537	353.59219	69.403908	430.23129	167.58072	185.96538	262.65057	0.71981925	0.28018075	0.83592308	0.16407694	1.0171046	0.39617556	228.5276	1.0591028	0.062270373	3.1766617	1.3996377	0.79270518	196.59375
0	O(CCC)c1ccc(N=Nc2ccc(cc2)CCCC)cc1	67	17	0.47058824	0.8888889	9	3.7542171	8.5503263	1371	27	12	46	61.334126	1.3333505	24	10	0.21276596	12	47	1	11	0.23404256	34	0	13.457011	12.154336	8.0505142	6.9105015	0	296.414	22	0	19	0	0	0	2	1	0	0	23	15.62311	13.501789	10.813193	8.5884485	0	0.4530769	5.523562	102	1.5296594	1.2884753	-1.2884753	0.066997841	0.26752588	59.715405	79.462776	0	0	0	0	0	101.8419	70.706474	18.842079	0	0	0	2.503756	0.99248284	0.58213836	0.007517153	0.007517153	0.41786164	0	330.56863	193.89421	2.503756	2.503756	139.17818	0	1.284	-1.289	1.284	-1.289	0.066978194	0.26764935	0.99248284	0.58213836	0.007517153	0.007517153	0.41786164	0	330.56863	193.89421	2.503756	2.503756	139.17818	0	0.066978194	0.26764935	18.340265	10.714286	6.9788799	13.861401	7.9813151	5.1442895	5.0287366	52.44503	29.472967	9.2588491	2	0	0	0	16	18.842079	0	0	0	272.78586	24.361378	0	6.2333698	10.999887	0	0	20.926258	3.185575	52.19442	0	141.14548	56.605217	77.408951	9.1457996	0	44.325901	0	8.4290028	5.513495	216.61909	20.926258	66.652031	33.950001	0.65942615	333.07239	449.50293	6.48	1.5422938	-151.61411	-1018.3907	23.52396	-8.7020502	8.7020502	-0.48739001	48.190216	8.9654427	-1.8629957	41.832405	0.018794665	1.18358	0.37067288	4.0208755	0.87121952	-7.0179758	43.6954	1.5296212	-151.99889	-1011.5681	11.07721	-8.7051802	8.7051802	-0.64159	0.35485652	8753.2598	5.4341993	1.3644494	-140.42532	-1000.0652	18.64772	-8.8462601	8.8462601	-0.56150001	646.67627	436.40677	210.26949	641.00806	5.6681862	560.34631	271.03738	226.13728	289.30893	0.67484581	0.32515419	0.9912349	0.008765106	0.86650205	0.41912374	373.76123	0.90659475	0.023217231	6.1792431	1.0325928	0.9415437	326.95312
0	O=C1CCC2C3CCC(=O)C3C12	67	5	0.40000001	0.66666669	3	2.2190821	6.8812876	172	16	0	24	31.800268	1.3250113	12	0	0	0	26	2	0	0	24	0	6.9543247	6.1378284	4.842535	4.4342871	0	164.20399	12	0	10	0	0	0	0	2	0	0	14	8.2925291	6.2925286	5.7876935	4.6329932	0	0.71067685	4.8073549	72	1.8517258	0.73331797	-0.73331797	0.1873271	0.4051241	68.587257	0	16.917038	0	0	0	0	17.402626	0	0	0	0	27.133842	0	0.79134357	0.34248081	0.20865643	0.20865643	0.65751916	0	102.90692	44.536469	27.133842	27.133842	85.504295	0	0.73000002	-0.73400003	0.73000002	-0.73400003	0.18767123	0.40463215	0.79134357	0.34248081	0.20865643	0.20865643	0.65751916	0	102.90692	44.536469	27.133842	27.133842	85.504295	0	0.18767123	0.40463215	7.4081631	2.2727273	0.77854669	6.2909389	1.8986447	0.64206231	0.99535477	27.205517	15.034484	4.4399891	2	0	0	0	8	27.133842	0	0	0	72.068138	16.917038	0	1.1906	0	11.375222	47.724434	0	17.643185	0	0	0	75.473625	0	4.2442002	47.724434	0	17.643185	0	0	75.473625	11.375222	0	34.139999	0.75027895	130.04077	218.85725	-0.132	5.4454784	-90.305023	-475.90527	23.21269	-10.00519	10.00519	0.77414	117.51706	100.07389	-0.43924978	12.814122	0.003147932	-6.0103455	-7.1247497	7.4931836	0.00546372	4.257462	13.253372	4.841083	-90.605171	-474.61221	13.5889	-10.27681	10.27681	0.63293999	1.1165352	972.48834	2.4336064	5.099411	-84.720711	-468.33643	12.3061	-10.18495	10.18495	0.72507	349.9631	247.68156	102.28155	276.52148	73.441643	180.80754	75.074654	145.40002	105.73289	0.70773619	0.29226381	0.79014462	0.20985538	0.5166474	0.21452163	183.69867	1.0269771	0.13202612	2.2876556	1.1802876	0.83122885	159.89062
0	Brc1cc(C#CC(=O)O)cc(c1)C=CC(=O)O.O.O	67	10	1	0	0	3.1320345	7.8574986	584	19	6	30	50.623646	1.6874548	11	6	0.21428572	6	28	3	8	0.2857143	18	1	11.061636	6.3867512	5.2301769	3.3927345	0	331.11798	19	1	12	0	0	0	0	6	0	0	17	12.836499	7.8364987	7.9692345	5.0824828	0	0.45027953	5.0874629	78	0	2.2692409	-2.2692409	0.14848453	0.18088274	32.524147	21.326929	0	0	61.945034	14.708499	14.708499	51.228157	59.433342	0	0	13.566921	13.566921	41.597729	0.50680667	0.55264837	0.21173833	0.49319333	0.44735166	0.28145501	164.51257	179.39307	68.731567	160.09361	145.2131	91.362038	2.2690001	-2.2690001	2.2690001	-2.2690001	0.14852358	0.18069634	0.50680667	0.55264837	0.21173833	0.49319333	0.44735166	0.28145501	164.51257	179.39307	68.731567	160.09361	145.2131	91.362038	0.14852358	0.18069634	21.301039	10.747934	9.5206614	17.079035	8.5039864	7.4551387	7.6442046	36.316723	11.399277	7.3243165	6	0	0	6	11	0	0	0	0	160.9536	29.416998	103.52785	0.40690801	79.54113	15.490929	47.724434	84.831604	6.37115	0	0	73.627838	17.643185	45.954094	7.3277202	47.724434	0	50.770454	119.97343	3.0551045	70.572739	33.134113	45.954094	74.599998	0.95508993	324.60617	346.68777	3.559	4.6001868	-171.83812	-778.48413	-189.01408	-10.34896	10.34896	-1.50887	31.70063	3.9013097	-2.8018293	20.174423	0.060711455	-12.409605	0.1322929	1.5527179	0.40118814	5.8791747	22.976254	3.8714294	-172.16505	-775.2132	-205.90585	-10.14658	10.14658	-1.3830301	0.54026037	14707.517	6.6646643	4.2835717	-160.68544	-763.81091	-182.45615	-10.33763	10.33763	-1.4683	714.07898	347.32864	366.75034	262.46686	451.61212	788.08868	832.15649	19.421696	44.067829	0.48640087	0.5135991	0.36755997	0.63244003	1.1036435	1.1653564	330.85519	1.4427799	0.003596122	6.858387	4.3053923	0.4112815	229.5
0	O=C(Oc1ccccc1)c1ccccc1	67	9	0.44444445	0.80000001	5	2.9336774	7.487884	394	18	12	25	32.771408	1.3108563	10	3	0.11538462	12	26	1	3	0.11538462	13	0	8.0899992	7.2735028	4.6837397	4.0713673	0	198.22099	15	0	13	0	0	0	0	2	0	0	16	10.510225	8.8031187	7.3601732	5.9663267	0	0.59002918	5	72	1.7323105	1.0565864	-1.0565864	0.28276739	0.25927806	2.2085397	51.112381	0	0	0	14.708499	0	49.019615	73.529427	0	0	0	16.070677	0	0.85105586	0.67079747	0.077767938	0.14894414	0.32920253	0.071176194	175.86996	138.61972	16.070677	30.779177	68.029419	14.708499	1.058	-1.057	1.058	-1.057	0.28260869	0.25922421	0.85105586	0.67079747	0.077767938	0.14894414	0.32920253	0.071176194	175.86996	138.61972	16.070677	30.779177	68.029419	14.708499	0.28260869	0.25922421	11.484375	5.915	3.5	7.5647187	3.7664227	2.1670659	1.8994619	31.15193	13.80607	5.9804749	1	0	0	0	11	13.566921	0	0	0	160.29349	25.670774	0	2.9058001	10.999887	7.7454643	0	0	27.047791	0	0	176.43184	0	5.2434282	5.7842498	23.862217	10.999887	0	8.4290028	0	176.43184	7.7454643	0	26.299999	0.70764601	206.64914	280.11322	3.5009999	1.8006363	-105.87969	-573.48517	-18.164869	-9.5809298	9.5809298	-0.40158999	49.419666	6.7178211	-0.10160953	34.179279	0.033622295	-1.42846	0.58408874	2.6428936	0.071238101	5.2619643	34.280888	2.0708823	-106.08822	-568.36157	-24.38555	-9.2890596	9.2890596	-0.50313002	0.16511217	1968.7838	3.1515498	1.8120047	-98.886368	-561.80011	-20.280769	-9.6444902	9.6444902	-0.48569	419.9567	221.78394	198.17274	387.70483	32.251846	234.64742	209.4686	23.611191	25.178812	0.52811146	0.47188854	0.92320198	0.076798029	0.55874193	0.49878618	225.70947	0.99546009	0.075998783	3.3827536	1.1145623	0.93255335	199.125
0	O=C(O)c1cccc(c1)C(=O)O	67.5	6	0.5	1	3	2.4735358	6.8644905	197	15	6	18	27.548876	1.530493	6	4	0.22222222	6	18	2	4	0.22222222	10	0	6.0203247	4.309401	3.1768291	2.3213673	0	166.13199	12	0	8	0	0	0	0	4	0	0	12	9.1378279	5.1378284	5.6090608	3.2996597	0	0.65002245	4.5849624	56	2.4419808	1.3678089	-1.3678089	0.21293634	0.23942621	4.4170794	17.061544	0	0	20.648346	29.416998	0	36.764713	12.254904	0	0	0	27.133842	15.535081	0.43188849	0.56170517	0.26139966	0.56811154	0.43829486	0.30671185	70.498238	91.688538	42.668922	92.734268	71.543968	50.065342	1.369	-1.3660001	1.369	-1.3660001	0.21256392	0.23938507	0.43188849	0.56170517	0.26139966	0.56811154	0.43829486	0.30671185	70.498238	91.688538	42.668922	92.734268	71.543968	50.065342	0.21256392	0.23938507	10.083333	4.296875	2.7777777	6.8251495	2.7922201	1.7475294	1.58811	21.288757	8.4752417	4.1059151	4	0	0	4	6	0	0	0	0	67.651054	29.416998	54.267685	1.0829999	0	15.490929	0	50.770454	54.095581	0	0	70.572739	0	0	4.0360599	47.724434	0	50.770454	6.37115	0	70.572739	15.490929	0	74.599998	0.84275186	163.2325	197.13039	1.2970001	2.0820599	-103.5853	-455.64075	-144.51892	-10.91651	10.91651	-1.08919	36.714684	5.97435	-0.85339743	20.022367	0.032651421	-7.7387037	0.33558577	1.2156599	0.28319904	9.1340694	20.875765	3.0544231	-103.92377	-453.09476	-148.94536	-10.58029	10.58029	-1.06259	0.2359591	1095.7408	2.5681908	1.7473761	-96.067398	-445.20035	-151.15132	-10.89405	10.89405	-1.08719	329.57904	154.09303	175.48601	134.72704	194.85201	210.95337	239.71388	21.392971	28.760519	0.467545	0.53245497	0.40878519	0.59121478	0.64006913	0.72733355	165.56523	1.1155647	0.10441437	1.9788444	1.5367826	0.6394282	148.92188
0	O=[N+]([O-])c1ccccc1C(C#N)=C(OC)C	67.5	7	0.42857143	0.75	4	2.6524751	7.7409215	419	24	6	26	44.183517	1.699366	10	6	0.23076923	6	26	2	7	0.26923078	17	1	8.9285736	6.809401	4.5020847	3.0773504	0	218.21199	16	0	11	0	0	0	2	3	0	0	16	12.129392	7.8449349	7.6125908	4.3020949	0	0.54356444	5	74	2.7391899	1.2381548	-1.2381548	0.22572634	0.2836113	50.048717	46.761333	20.299505	0	0	6.6995511	0	31.002581	24.509808	0	17.742489	0	33.931049	2.503756	0.81526947	0.46976551	0.15603851	0.18473053	0.53023446	0.028692016	190.36444	109.68968	36.434803	43.134354	123.80911	6.6995511	1.24	-1.238	1.24	-1.238	0.22499999	0.2835218	0.81526947	0.46976551	0.15603851	0.18473053	0.53023446	0.028692016	190.36444	109.68968	36.434803	43.134354	123.80911	6.6995511	0.22499999	0.2835218	14.0625	6.6666665	3.495199	9.5367451	4.3913107	2.2521381	2.6174257	30.63393	14.76407	5.8985133	1	0	0	0	10	17.742489	0	0	0	157.04547	51.592876	0	2.495784	0	7.0856161	10.999887	98.596107	3.185575	40.627296	0	73.758316	0	36.082764	5.8312402	18.085505	31.059357	50.935009	25.03075	5.9423227	70.572739	0	68.709885	78.839996	0.77744472	233.49879	280.67847	2.2869999	7.389914	-126.45633	-710.91693	35.703449	-9.83741	9.83741	-0.77661002	49.243793	6.0462136	-2.1190917	25.869717	0.039468754	-5.0888567	0.88495862	2.8822176	0.22777422	13.521217	27.988808	7.1884079	-126.7604	-706.93274	41.31535	-9.99687	9.99687	-0.98329997	1.4655374	1590.03	2.6993759	7.3463225	-115.26273	-694.10254	26.37566	-10.06108	10.06108	-0.96570998	421.4422	235.84521	185.59697	342.02649	79.415703	292.44806	229.76906	50.248241	62.679016	0.55961466	0.44038537	0.81156206	0.18843795	0.69392216	0.54519707	240.07022	1.0731188	0.17714536	2.4415958	1.6391158	1.0276345	203.34375
0	OC1(Cc2ccccc21)c1ccccc1	67.800003	8	0.5	1	4	2.7025421	7.514926	346	22	12	27	32.059444	1.1873868	12	2	0.068965517	12	29	0	2	0.068965517	17	0	8.3504725	7.9032593	5.1687474	4.9451408	0	196.24899	15	0	14	0	0	0	0	1	0	0	17	10.303119	9.3031187	7.3054786	6.8054786	0	0.61261392	5.0874629	84	1.6980041	0.96803749	-0.96803749	0.21806142	0.39146334	17.232086	38.388474	0	0	10.324173	0	0	6.6256189	110.29414	0	0	0	0	7.7675405	0.90509617	0.65407318	0.040746249	0.094903849	0.34592682	0.054157596	172.54031	124.68729	7.7675405	18.091713	65.944733	10.324173	0.96899998	-0.96700001	0.96899998	-0.96700001	0.21775025	0.39193383	0.90509617	0.65407318	0.040746249	0.094903849	0.34592682	0.054157596	172.54031	124.68729	7.7675405	18.091713	65.944733	10.324173	0.21775025	0.39193383	10.173011	3.7855999	1.5555556	7.1968455	2.6049082	1.046204	1.2498081	33.443516	13.118484	6.0666757	1	0	0	1	14	0	0	0	0	164.71057	0	13.566921	2.7900701	25.385227	0	0	0	9.5567245	18.868406	0	158.78867	0	0	5.9703798	0	25.385227	0	9.5567245	0	177.65706	0	0	20.23	0.68301308	190.63202	287.32831	3.2650001	1.7549545	-98.683891	-583.91467	46.288368	-9.2974396	9.2974396	0.16305999	43.006931	9.858901	0.58674496	29.029234	0.019673711	-1.4856976	-3.7546754	6.6508508	0.098648526	1.2029467	28.44249	1.5238409	-98.865189	-579.95605	30.00141	-9.2364998	9.2364998	0.049419999	0.35357118	1552.2715	2.8124197	1.6386778	-92.595627	-572.74866	36.19418	-9.4020901	9.4020901	0.059379999	415.31213	234.58284	180.72931	372.30435	43.007801	227.31078	174.76524	53.853531	52.545528	0.56483501	0.43516499	0.89644462	0.10355537	0.54732513	0.42080456	229.5668	0.9611215	0.14317678	2.6599989	1.5347019	1.0065092	204.1875
0	O(C)C1=CC(c2ccccc21)c1ccccc1	68	8	0.5	1	4	2.7871652	7.8952274	485	26	12	31	36.277115	1.1702296	14	3	0.090909094	12	33	1	3	0.090909094	20	0	9.7591009	9.350853	5.7997651	5.1873927	0	222.28699	17	0	16	0	0	0	0	1	0	0	19	11.664926	10.957819	8.3981781	7.2828231	0	0.56150466	5.2479277	90	1.7192255	0.98341995	-0.98341995	0.081551097	0.35345936	31.471582	63.908539	0	0	0	0	0	16.671984	110.29414	0	0	0	0	2.503756	0.98886478	0.57580554	0.011135229	0.011135229	0.42419446	0	222.34624	129.46988	2.503756	2.503756	95.380119	0	0.98500001	-0.98400003	0.98500001	-0.98400003	0.081218272	0.35365853	0.98886478	0.57580554	0.011135229	0.011135229	0.42419446	0	222.34624	129.46988	2.503756	2.503756	95.380119	0	0.081218272	0.35365853	12.055402	5.3254437	2.2907231	8.4550667	3.6438489	1.5366231	1.8122932	38.297104	17.220898	7.002099	0	0	0	0	15	0	0	0	0	202.57753	10.962276	0	3.8194001	0	0	10.999887	0	9.5567245	35.383869	4.4107962	181.67528	0	0	6.9713001	10.999887	0	0	13.967521	5.2434282	176.43184	0	35.383869	9.2299995	0.6686849	224.84999	332.42413	4.3080001	0.91140002	-111.00351	-700.77948	38.586231	-8.6931496	8.6931496	0.00117	51.569786	19.425686	0.39713839	33.74448	0.001988885	-1.5476598	-0.99706829	3.8468635	0.027269099	-4.4521661	33.347343	0.69224054	-111.1897	-697.16852	28.673149	-8.64221	8.64221	-0.14783999	0.3670533	2035.4868	3.026057	0.81618381	-104.22115	-688.58862	32.830551	-8.8281403	8.8281403	-0.12797999	455.02554	297.1138	157.91173	448.23862	6.7869072	292.6571	155.38515	139.20207	137.27196	0.65296072	0.34703928	0.98508453	0.014915443	0.6431663	0.34148663	261.90634	0.93754894	0.16948684	2.633316	1.9930825	1.0841041	237.09375
0	Clc1cc(Cl)cc(c1)C=O	68	5	0.40000001	0.66666669	3	2.1999946	6.3309751	116	11	6	14	23.651484	1.6893917	4	1	0.071428575	6	14	1	1	0.071428575	7	0	6.4854364	3.809401	3.3903217	2.020726	1	175.01399	10	0	7	2	0	0	0	1	0	0	10	7.5604777	4.5604777	4.7195454	2.857738	0	0.72192812	4.321928	46	2.4008286	0.55382228	-0.55382228	0.27136159	0.53392363	11.248033	12.796158	4.2653861	18.504883	0	0	0	36.764713	59.163895	0	0	0	13.566921	0	0.91320503	0.70050246	0.086794972	0.086794972	0.29949757	0	142.74307	109.49553	13.566921	13.566921	46.814461	0	0.55400002	-0.55299997	0.55400002	-0.55299997	0.27075812	0.53526223	0.91320503	0.70050246	0.086794972	0.086794972	0.29949757	0	142.74307	109.49553	13.566921	13.566921	46.814461	0	0.27075812	0.53526223	8.1000004	3.4082839	2.2857144	7.6687832	3.2053838	2.1379428	2.4581394	20.149172	6.1708279	4.2488179	1	0	0	0	9	13.566921	0	0	0	139.89589	0	0	2.8585	0	0	20.14522	0	27.047791	0	0	59.930767	0	78.297287	4.2529502	23.862217	0	0	3.185575	7.0012131	52.929554	0	98.442505	17.07	0.93896759	156.30998	186.38982	3.128	2.0035491	-87.540047	-335.98227	-21.37179	-9.9648504	9.9648504	-0.90263999	19.065077	1.1965187	-0.64434618	16.457449	0.0000511	-2.1267848	0.37558556	1.0353153	0.028631914	0.000157374	17.101795	1.6548493	-85.957321	-331.88754	-22.775311	-10.16276	10.16276	-1.14328	0.41498744	1165.173	2.5802324	2.0062308	-78.820038	-325.42288	-22.97011	-9.6322899	9.6322899	-0.85170001	327.25186	111.46523	215.78664	294.30182	32.950043	61.75174	119.33001	104.3214	57.578266	0.34060994	0.65939009	0.89931291	0.10068711	0.1886979	0.36464271	168.47966	1.2201412	0.000000186	1.8608834	1.5042351	0.000801597	143.4375
0	OCC(O)c1ccccc1	68	6	0.5	1	3	2.3375406	6.3134742	121	11	6	20	27.21928	1.3609641	10	4	0.2	6	20	0	4	0.2	14	0	5.5656357	4.6712084	3.1820338	2.6076071	0	138.166	10	0	8	0	0	0	0	2	0	0	10	7.3973413	5.3973413	4.842535	3.5580783	0	0.72192812	4.321928	44	2.2750158	1.0906768	-1.0906768	0.19284426	0.35952312	0	49.074383	4.9049287	0	20.648346	0	0	2.2085397	61.274521	0	0	0	0	15.535081	0.76450104	0.51428771	0.1011097	0.23549896	0.48571232	0.13438927	117.46237	79.018143	15.535081	36.183426	74.627655	20.648346	1.092	-1.09	1.092	-1.09	0.1923077	0.35963303	0.76450104	0.51428771	0.1011097	0.23549896	0.48571232	0.13438927	117.46237	79.018143	15.535081	36.183426	74.627655	20.648346	0.1923077	0.35963303	8.1000004	4	2.2857144	6.2298064	2.9756629	1.6542789	1.8537804	22.351931	10.93207	3.9857152	2	0	0	2	8	0	0	0	0	111.76801	0	27.133842	0.80779999	50.770454	0	0	20.926258	3.185575	0	0	88.215919	6.4686494	0	3.8598599	0	50.770454	0	9.6542244	0	88.215919	20.926258	0	40.459999	0.70937032	153.6458	194.77274	0.81099999	2.7215526	-78.197365	-361.09711	-81.804047	-9.77985	9.77985	0.12969001	26.248322	0.95003945	1.1317135	19.39456	0.001552054	-1.7662375	0.042043161	1.9080101	0.64663684	3.9521167	18.262846	1.9421382	-78.450783	-358.48169	-75.555702	-9.5413303	9.5413303	0.018610001	0.53564554	784.23206	2.3824387	2.5125697	-73.257019	-353.6738	-70.396523	-9.8952703	9.8952703	-0.00403	326.22589	203.10497	123.12093	241.86356	84.36235	221.79062	134.20181	79.984032	87.588806	0.62258995	0.37741005	0.74139899	0.25860101	0.67986822	0.41137695	169.90242	0.96324879	0.13264163	2.2203023	1.1919122	0.80863404	143.4375
0	O=C(OC1CC(C)CCC1C(C)C)C1=CCC(=CC1)C(=O)OC1CC(C)CCC1C(C)C	68	15	0.46666667	0.875	8	3.8224795	9.6823063	3346	51	0	76	92.021561	1.2108101	44	14	0.17948718	0	78	4	14	0.17948718	74	0	21.063351	19.430357	12.952276	11.664375	0	444.65598	32	0	28	0	0	0	0	4	0	0	34	23.413485	19.999271	15.150775	12.363081	0	0.35236704	6.0874629	164	1.4720527	2.0873852	-2.0873852	0.13895792	0.14757949	175.03252	26.871401	0	0	0	29.416998	0	52.207878	154.3985	0	0	0	27.133842	5.0075121	0.86904389	0.5078997	0.068375871	0.13095608	0.4921003	0.06258022	408.51031	238.74773	32.141354	61.558353	231.32092	29.416998	2.0840001	-2.086	2.0840001	-2.086	0.13915548	0.147651	0.86904389	0.5078997	0.068375871	0.13095608	0.4921003	0.06258022	408.51031	238.74773	32.141354	61.558353	231.32092	29.416998	0.13915548	0.147651	26.602076	12.109375	7.25	23.849575	10.816643	6.4592881	8.061636	81.826889	53.84911	12.93228	2	0	0	0	26	27.133842	0	0	0	369.121	34.424511	0	6.6409998	0	15.490929	82.661507	0	26.464777	6.37115	0	35.286369	150.94725	199.95609	12.7846	69.724205	0	26.464777	19.308449	0	186.23361	15.490929	199.95609	52.599998	0.66555125	470.06866	668.10181	7.7659998	0.26634002	-237.44708	-2191.6096	-225.04945	-9.7360201	9.7360201	-0.097259998	68.776855	17.688229	-1.3694221	56.842342	0.025104299	-1.0535876	0.84948933	7.6154995	1.0460821	-14.243805	58.211761	0.15887731	-238.23624	-2159.5925	-167.72839	-10.13572	10.13572	-0.31259	0.029967431	13167.822	5.4418292	0.27259311	-224.32584	-2165.0518	-203.52513	-9.7587605	9.7587605	-0.20163	798.4483	599.57562	198.87267	748.54022	49.908081	1249.5156	414.84836	400.70297	834.66724	0.75092608	0.24907394	0.93749368	0.06250634	1.56493	0.5195682	533.07855	0.92294168	0.046200395	5.5489278	2.0617278	1.1927019	481.78125
0	O=C(OC1CC(C)CCC1C(C)C)C(Cc1ccccc1)C(=O)C	68	11	0.45454547	0.83333331	6	3.3132885	8.8961039	1374	35	6	54	66.563652	1.2326603	30	11	0.2	6	55	2	11	0.2	47	0	15.326674	14.10193	9.1296206	8.2815466	1	330.46799	24	0	21	0	0	0	0	3	0	0	25	17.689871	14.982763	11.379918	9.408721	0	0.42571631	5.643856	118	1.9575449	1.6367382	-1.6367382	0.16683267	0.1900426	102.36926	30.497244	8.458519	0	0	14.708499	0	47.060158	126.21886	0	0	0	27.133842	2.503756	0.87645608	0.56530583	0.082567446	0.12354389	0.43469414	0.040976439	314.60406	202.91663	29.637598	44.346096	156.03352	14.708499	1.6339999	-1.638	1.6339999	-1.638	0.16707467	0.18986569	0.87645608	0.56530583	0.082567446	0.12354389	0.43469414	0.040976439	314.60406	202.91663	29.637598	44.346096	156.03352	14.708499	0.16707467	0.18986569	20.313601	9.6297579	6.046401	16.917025	7.9519782	4.9625926	5.6051583	59.369789	36.628208	9.7916336	2	0	0	0	19	27.133842	0	0	0	279.41147	25.670774	0	4.4382701	0	13.433075	65.19297	0	20.82876	18.868406	0	88.215919	56.605217	133.30406	9.5539999	58.724319	0	17.643185	9.6542244	0	163.68954	13.433075	133.30406	43.369999	0.66838098	358.95013	494.43057	5.0560002	1.4736855	-176.26462	-1451.8705	-145.28561	-9.5879803	9.5879803	0.26866999	52.758308	7.2756734	-3.1790934	36.936527	0.067698181	0.84423155	0.1471847	5.5238638	0.83052826	2.8073602	40.115623	1.2878734	-176.80443	-1429.9178	-109.88228	-9.4706697	9.4706697	0.035980001	0.35684225	4364.8022	3.6342733	1.4176999	-166.21999	-1431.0846	-136.82764	-9.6936398	9.6936398	0.14524999	591.03375	389.17105	201.86269	544.85016	46.183567	635.90552	330.65106	187.30836	305.25443	0.65845829	0.34154174	0.92185968	0.078140326	1.0759208	0.55944538	399.85553	0.92811793	0.15633497	3.0962794	2.2520325	1.2242446	356.0625
0	N1c2ccccc2CCC1CCc1ccc(N(C)C)cc1	68.199997	13	0.46153846	0.85714287	7	3.4767766	8.4348459	1076	30	12	45	54.383667	1.2085259	24	6	0.12765957	12	47	0	6	0.12765957	35	0	12.971793	12.02458	7.82903	6.1723208	0	280.41501	21	0	19	0	0	0	2	0	0	0	23	14.656489	13.372033	10.220346	7.9158163	0	0.48250595	5.523562	108	1.3646655	1.1992	-1.1992	0.10672499	0.23746914	80.525856	34.123089	8.6190128	0	0	0	0	122.46442	61.274521	0	0	0	0.13689101	0	0.99955434	0.59866369	0.00044569	0.00044569	0.40133631	0	307.0069	183.87584	0.13689101	0.13689101	123.26795	0	1.193	-1.197	1.193	-1.197	0.10729254	0.23809524	0.99955434	0.59866369	0.00044569	0.00044569	0.40133631	0	307.0069	183.87584	0.13689101	0.13689101	123.26795	0	0.10729254	0.23809524	15.879017	7.5130072	4.260355	12.495752	5.8362045	3.2766898	3.4727507	51.643032	28.876968	8.8378859	0	0	0	1	17	0	0	0	5.6825762	268.61749	13.399102	0	4.11204	3.1243138	18.01075	3.9819686	0	6.37115	103.53119	0	141.14548	37.736813	5.513495	9.1263704	0	0	3.1243138	10.353119	23.524246	216.61909	0	65.794373	15.27	0.64442182	307.1438	435.142	4.2550001	2.7558129	-137.75412	-1002.6349	45.135712	-7.9450002	7.9450002	0.74154001	73.958275	16.334595	-0.65723509	49.698418	0.051893651	-0.38096976	0.78834331	5.1896944	1.5916979	1.8953338	50.355652	2.3492436	-138.02222	-994.6532	53.950642	-8.1410198	8.1410198	0.41040999	0.077274211	5319.2437	4.3553624	2.6632464	-127.73106	-983.60309	37.38158	-7.88832	7.88832	0.57630998	574.95459	378.61224	196.34235	573.59222	1.3623773	451.68442	235.02179	182.2699	216.66261	0.65850806	0.34149191	0.99763048	0.002369539	0.78560013	0.40876582	341.87833	0.89459944	0.086448103	4.2262402	1.5735682	1.2426016	313.45312
0	O=[N+]([O-])c1ccccc1C(C)(C#N)C(=O)OCC	68.199997	8	0.5	1	4	2.7694929	8.0880394	564	30	6	30	51.167618	1.7055873	12	8	0.26666668	6	30	2	8	0.26666668	21	1	10.043928	7.5165076	5.2937427	3.784457	1	248.23799	18	0	12	0	0	0	2	4	0	0	18	13.759149	8.4746914	8.4685793	4.7878404	0	0.50325835	5.1699252	86	2.90646	1.529043	-1.529043	0.1875571	0.20538321	37.847221	67.079689	0	0	0	21.408051	0	37.495354	36.764713	0	17.742489	0	47.497971	2.503756	0.73388249	0.52919686	0.18633772	0.26611754	0.47080314	0.079779796	196.92946	142.00429	50.001724	71.409775	126.33496	21.408051	1.527	-1.528	1.527	-1.528	0.18795022	0.20549738	0.73388249	0.52919686	0.18633772	0.26611754	0.47080314	0.079779796	196.92946	142.00429	50.001724	71.409775	126.33496	21.408051	0.18795022	0.20549738	16.055555	6.9632001	3.5261707	11.330127	4.8032498	2.391562	3.0234125	34.529514	17.908484	6.4773459	2	0	0	0	11	31.30941	0	0	0	170.64543	57.842854	0	1.939184	0	14.83108	34.862103	119.52237	3.185575	0	0	70.572739	0	69.408775	6.2694402	41.94772	31.059357	50.935009	19.787321	2.7567475	70.572739	28.671722	66.652031	95.910004	0.79515499	268.33923	312.18817	2.5599999	8.1845608	-147.12698	-906.48639	-20.978479	-10.63326	10.63326	-1.0751801	46.781982	6.6293421	-3.5762887	29.118446	0.15794303	-4.5814033	1.0916091	5.601738	1.82098	4.1829052	32.694736	8.2467146	-147.50914	-896.53119	0.14924	-10.51462	10.51462	-1.27569	1.65172	1893.4247	2.7617853	8.4245205	-134.49495	-883.30219	-26.108669	-10.75265	10.75265	-1.2366	447.47955	242.1024	205.37715	364.987	82.492538	369.69037	313.81628	36.72525	55.874081	0.54103565	0.45896432	0.8156507	0.1843493	0.8261615	0.70129746	262.20432	1.0856384	0.4300321	2.2195787	1.7463803	1.4555295	228.65625
0	Brc1oc(cc1)C=CC(=O)c1oc(C)cc1	68.5	10	0.5	1	5	3.0944102	7.6581273	494	17	10	25	39.792641	1.5917057	9	4	0.15384616	10	26	2	5	0.1923077	14	0	10.152807	6.9641018	5.484652	3.4820509	1	281.10498	16	1	12	0	0	0	0	3	0	0	17	11.543606	8.1293917	7.6478672	4.8601732	0	0.56510133	5.0874629	80	1.6666508	1.2843982	-1.2843982	0.17202616	0.35560006	12.796158	25.592316	16.917038	16.960707	8.458519	0	0	135.90195	0	0	0	0	13.566921	5.0075121	0.88506454	0.65678424	0.078972556	0.11493547	0.34321579	0.035962921	208.16817	154.47638	18.574432	27.032953	80.724739	8.458519	1.286	-1.284	1.286	-1.284	0.1718507	0.355919	0.88506454	0.65678424	0.078972556	0.11493547	0.34321579	0.035962921	208.16817	154.47638	18.574432	27.032953	80.724739	8.458519	0.1718507	0.355919	12.456747	5.5576558	3.495199	9.8345413	4.3127294	2.6772742	2.6508572	32.577137	15.918863	6.4762974	1	0	0	0	8	13.566921	0	0	0	167.88426	47.343777	0	3.91292	0	5.6876111	0	0	40.208679	19.014692	0	93.534271	17.643185	79.280106	6.3941498	42.876907	0	0	16.346462	5.3183503	88.215919	23.330795	79.280106	43.349998	0.93317604	235.20113	301.23468	2.6819999	2.5798609	-128.83568	-660.98792	2.4857299	-9.1001596	9.1001596	-0.99457002	16.809755	7.734931	-2.0514135	6.2974801	0.02630173	-4.3368168	-0.74851388	1.2800591	0.260997	2.2194972	8.3488941	2.0007858	-128.9312	-660.6095	-37.234631	-9.1142397	9.1142397	-0.60820001	0.27292615	4190.6128	3.8610415	2.9270227	-121.06622	-650.27966	-16.34392	-9.1754799	9.1754799	-0.91161001	472.8067	199.0457	273.76099	415.64374	57.162952	255.97278	351.50912	74.715302	95.536354	0.42098749	0.57901251	0.87909865	0.12090132	0.54138988	0.74345207	256.77655	1.2716087	0.026512567	3.2252803	1.6980872	0.52516204	221.0625
0	OC1C=C(C)c2ccccc21	68.900002	5	0.40000001	0.66666669	3	2.1151943	6.6342177	137	15	6	21	25.800104	1.2285764	10	2	0.090909094	6	22	1	2	0.090909094	15	0	6.4113154	5.9641018	3.7462327	3.4880338	0	146.189	11	0	10	0	0	0	0	1	0	0	12	7.8449349	6.8449349	5.2876935	4.7103434	0	0.71860999	4.5849624	58	2.1101902	0.7706942	-0.7706942	0.27334565	0.49706331	12.796158	30.497244	0	0	10.324173	0	0	37.628201	49.019615	0	0	0	0	7.7675405	0.87778586	0.63779968	0.052471705	0.12221411	0.36220032	0.069742404	129.94122	94.415359	7.7675405	18.091713	53.617577	10.324173	0.77100003	-0.76899999	0.77100003	-0.76899999	0.27367055	0.49804941	0.87778586	0.63779968	0.052471705	0.12221411	0.36220032	0.069742404	129.94122	94.415359	7.7675405	18.091713	53.617577	10.324173	0.27367055	0.49804941	7.6388888	2.8027682	1.2098299	5.5528107	1.9644289	0.82048529	0.99164557	25.069929	10.93207	4.4730487	1	0	0	1	10	0	0	0	0	123.53506	0	13.566921	2.2323999	25.385227	0	0	0	6.37115	0	0	91.401497	6.4686494	33.326015	4.5163798	0	25.385227	0	12.839799	3.185575	88.215919	0	33.326015	20.23	0.6789664	148.03293	215.3111	2.0109999	1.6367202	-75.347397	-380.8461	-1.27382	-8.9310198	8.9310198	-0.10874	28.12616	14.572543	0.52217269	15.79675	0.001720024	-1.3444234	-0.93652064	1.8185906	0.11881936	-3.1269236	15.274577	1.3746436	-75.527908	-379.58664	-11.58411	-8.8770103	8.8770103	-0.26141	0.33515957	734.19299	2.2410305	1.5467298	-70.766129	-373.2067	-5.8945498	-9.0472202	9.0472202	-0.21277	343.54956	199.46214	144.08742	297.64337	45.906197	153.78531	110.80322	55.374729	42.98209	0.58059204	0.41940793	0.86637676	0.13362321	0.44763649	0.3225247	177.17458	0.90240121	0.054339495	2.0521214	1.7502532	0.47836661	162
0	ClCCOC(=O)c1cc(OC)c(OC)c(OC)c1	69	10	0.5	1	5	3.0268285	8.052536	621	27	6	33	53.232456	1.6131047	15	10	0.30303031	6	33	1	10	0.30303031	26	0	11.244049	8.0689144	5.7405248	2.4047005	1	274.69998	18	0	12	1	0	0	0	5	0	0	18	13.543606	8.7151785	8.6717634	3.1329932	0	0.50325835	5.1699252	82	2.6289575	1.7581635	-1.7581635	0.16722409	0.1963601	94.536263	72.609848	25.375559	0	0	14.708499	0	24.509808	0	29.581947	0	0	13.566921	10.015024	0.86560225	0.27263126	0.082771584	0.13439777	0.72736877	0.051626183	246.61343	77.673698	23.581945	38.290443	207.23018	14.708499	1.76	-1.757	1.76	-1.757	0.16704546	0.19635743	0.86560225	0.27263126	0.082771584	0.13439777	0.72736877	0.051626183	246.61343	77.673698	23.581945	38.290443	207.23018	14.708499	0.16704546	0.19635743	16.055555	8.2268429	4.2666669	14.381735	7.3186188	3.7763488	5.8474689	37.311893	25.440105	6.8355927	1	0	0	0	9	13.566921	0	0	0	210.56094	50.099083	0	2.108	32.999664	7.7454643	10.999887	40.109695	27.047791	106.1516	0	35.286369	0	54.878929	6.7100501	34.862103	32.999664	0	18.915859	0	35.286369	47.85516	145.30025	53.990002	0.81944877	284.90387	335.22534	1.8424799	1.8335946	-161.23885	-933.31311	-180.99199	-9.4095697	9.4095697	-0.69471002	71.828064	17.827219	3.8748486	41.896732	0.033104289	-2.5795753	1.5783268	2.6244314	0.1848287	7.8682489	38.021885	1.8331625	-160.96715	-921.75018	-183.40779	-9.2669697	9.2669697	-0.79762	0.61673003	3896.1992	3.7660949	1.6619179	-149.0517	-916.77271	-172.32039	-9.4553804	9.4553804	-0.68664002	510.48419	373.49463	136.98956	458.66565	51.818554	657.35059	240.69066	236.50508	416.65991	0.73164779	0.26835221	0.89849138	0.10150863	1.2877002	0.47149482	294.85867	1.1055021	0.051406492	3.1010695	2.1535306	0.70310545	248.48438
0	N(C)(C)C(c1ccccc1)c1ccccc1	69	8	0.5	1	4	2.7296617	7.7256403	423	22	12	33	38.374779	1.1628721	17	5	0.14705883	12	34	0	5	0.14705883	22	0	9.7980661	9.350853	5.5513434	4.3987174	0	211.308	16	0	15	0	0	0	1	0	0	0	17	11.380469	10.803119	7.7876935	6.2996597	0	0.56510133	5.0874629	78	1.9796326	0.9701004	-0.9701004	0.064002477	0.30686498	25.592316	50.065208	0	0	0	0	0	50.894459	122.54904	0	0	0	0	0	1	0.69627774	0	0	0.30372226	0	249.10101	173.4435	0	0	75.657524	0	0.97000003	-0.97000003	0.97000003	-0.97000003	0.063917525	0.3072165	1	0.69627774	0	0	0.30372226	0	249.10101	173.4435	0	0	75.657524	0	0.063917525	0.3072165	12.456747	6.0743804	3.25	9.0254297	4.2972898	2.2581394	2.4240556	38.83548	20.56452	6.9064341	1	0	0	0	15	0	0	0	0	237.0005	0	0	3.4331	0	3.1243138	0	0	6.37115	65.794373	0	176.43184	3.9819686	0	6.8525	0	3.1243138	0	10.353119	0	176.43184	0	65.794373	3.24	0.63070565	249.10101	335.03424	3.8640001	0.81661129	-102.34959	-678.41272	60.064739	-9.2484798	9.2484798	0.33853	51.406181	2.6914747	1.4379696	41.551079	0.009193872	0.074708082	0.40248156	5.669064	0.076239742	1.0828887	40.11311	0.60256451	-102.51645	-672.37024	65.832298	-9.1836004	9.1836004	0.10959	0.19922829	1758.6727	2.8849251	0.89913404	-95.428642	-664.44983	49.137539	-9.1708803	9.1708803	0.18437	456.19424	274.99442	181.19984	455.49319	0.70105517	266.74457	175.76385	93.794556	90.980721	0.60280114	0.39719889	0.99846327	0.001536747	0.58471709	0.3852829	265.27908	0.87413299	0.28728494	2.3810856	1.8850205	1.2762374	241.73438
0	[O-][nH0+]1o[nH0]c2ccccc12	69	5	0.40000001	0.66666669	3	2.0432658	6.3442574	106	12	9	14	25.793194	1.842371	4	0	0	10	15	0	0	0	5	0	5.0203247	3.309401	2.8222864	1.8273503	0	136.11	10	0	6	0	0	0	2	2	0	0	11	6.9746914	3.9831276	4.8770099	2.6498299	0	0.76016748	4.4594316	52	2.0616221	0.76551229	-0.76551229	0.32329154	0.37376478	10.885262	17.061544	0	0	13.399102	0	0	24.509808	28.537842	0	0	0	26.266487	0	0.67126161	0.65733552	0.21769001	0.32873839	0.34266445	0.11104838	80.994453	79.314133	26.266487	39.665588	41.345909	13.399102	0.76499999	-0.764	0.76499999	-0.764	0.32287583	0.37434554	0.67126161	0.65733552	0.21769001	0.32873839	0.34266445	0.11104838	80.994453	79.314133	26.266487	39.665588	41.345909	13.399102	0.32287583	0.37434554	6.6942148	2.5599999	1.12	4.2789927	1.5428258	0.64271903	0.66017401	17.031172	6.5868282	3.4767592	2	0	0	0	4	27.850786	0	0	0	63.233978	26.7281	0	0.4612	6.8576536	19.596598	0	26.836138	0	9.9608955	0	74.861008	0	0	3.2969	16.81855	19.596598	26.836138	0	4.2882738	70.572739	0	0	51.490002	0.86871177	120.66004	156.68028	1.2920001	4.2969694	-81.126747	-343.09479	118.26346	-9.0304699	9.0304699	-1.54008	22.679316	10.488458	-1.4525528	10.860104	0.00000503	-9.1168728	-0.77740812	2.1080933	0.041424353	0.0000644	12.312656	4.1300783	-81.36554	-343.64099	83.589783	-9.0441904	9.0441904	-1.6287301	1.6277016	558.12231	2.0249751	3.693013	-72.770325	-327.80579	90.447441	-8.9614296	8.9614296	-1.52738	278.06967	133.18001	144.88966	192.08658	85.983086	101.88271	110.69571	11.709665	8.8130045	0.47894472	0.52105528	0.69078583	0.30921417	0.3663927	0.39808622	135.45895	1.1861438	0.0000000298	1.7845201	1.4131638	0.000308227	114.75
0	[nH0]1(C)c2ccccc2c(C)c1c1ccccc1	69	8	0.5	1	4	2.7541864	7.8980927	473	28	15	32	37.396641	1.168645	15	3	0.088235296	16	34	0	3	0.088235296	18	0	10.143366	9.6961527	5.8824611	4.9880338	0	221.30299	17	0	16	0	0	0	1	0	0	0	19	11.828063	11.250712	8.287694	7.0436769	0	0.56150466	5.2479277	92	1.7607154	0.89832163	-0.89832163	0.071051478	0.38148978	57.739098	45.088024	0	0	0	0	0	35.419662	98.03923	0	0	0	0	0	1	0.56481928	0	0	0.43518072	0	236.28601	133.45889	0	0	102.82712	0	0.89999998	-0.89899999	0.89999998	-0.89899999	0.071111113	0.38153505	1	0.56481928	0	0	0.43518072	0	236.28601	133.45889	0	0	102.82712	0	0.071111113	0.38153505	12.055402	4.9382715	2.0618014	8.1611204	3.2528586	1.3286021	1.5615865	39.261894	18.378105	7.1763425	0	0	0	0	14	0	0	0	0	212.20998	13.399102	0	4.5129199	0	1.8990928	0	0	3.185575	0	0	169.44809	0	66.223206	7.3372998	0	1.8990928	0	3.185575	10.659424	158.78867	0	66.223206	4.9299998	0.65153188	236.28601	339.66565	4.8800001	2.1972439	-106.68811	-698.66327	80.028221	-8.0946503	8.0946503	0.02974	44.238598	2.1752932	0.58116382	32.869175	0.001576903	-0.61286277	-0.41683057	3.5052543	0.048382994	6.1041288	32.288013	2.17834	-106.84445	-695.59424	60.606071	-8.2135096	8.2135096	-0.10937	0.020297587	2118.689	3.0941401	2.1606677	-99.227104	-684.34607	57.904812	-8.1023102	8.1023102	-0.064839996	452.48914	288.24509	164.24403	452.48914	0	259.42056	147.6554	124.00105	111.76518	0.63702101	0.36297897	1	0	0.5733189	0.32631811	266.71057	0.89977711	0.084744297	2.9755139	1.6790731	0.86619812	245.95312
0	N#CC=1c2ccccc2CC=1C	69.5	6	0.5	1	3	2.2977209	6.8838658	179	17	6	21	25.655594	1.2216949	9	2	0.090909094	6	22	1	2	0.090909094	14	1	6.9637213	6.5165076	4.0080638	3.784457	0	155.2	12	0	11	0	0	0	1	0	0	0	13	8.552042	7.5520415	5.8256984	5.1185918	0	0.68129086	4.7004399	62	2.0857935	0.56038487	-0.56038487	0.17793411	0.34057197	21.326929	39.569592	0	0	0	0	0	31.86607	51.228157	0	17.742489	0	0	0	1	0.62347555	0	0	0.37652448	0	161.73323	100.83672	0	0	60.896519	0	0.55900002	-0.56	0.55900002	-0.56	0.17889088	0.34107143	1	0.62347555	0	0	0.37652448	0	161.73323	100.83672	0	0	60.896519	0	0.17889088	0.34107143	8.5917158	3.3950617	1.4400001	5.5730286	2.1040452	0.86062366	0.97715855	26.461138	10.498863	4.9302101	1	0	0	0	11	17.742489	0	0	0	137.58459	0	0	2.5397539	0	0	0	47.661102	6.37115	22.05398	0	73.758316	0	33.326015	4.8353	0	31.059357	0	26.158472	3.185575	89.441139	0	33.326015	23.790001	0.66833472	161.73323	232.21898	2.2079999	3.6390154	-75.355469	-391.5321	68.136589	-9.03267	9.03267	-0.53627002	27.12462	14.143542	0.72379732	16.195084	0.0000295	-1.1115347	-0.97143739	1.9652685	0.007782771	-4.2078676	15.471287	3.2660902	-75.428818	-390.15945	58.65107	-9.08251	9.08251	-0.72751999	0.48604059	940.46387	2.4616437	3.8916235	-69.49939	-381.61746	65.788582	-9.1961403	9.1961403	-0.70007998	359.33148	198.28796	161.04352	359.33148	0	110.84297	90.184372	37.244434	20.658594	0.55182463	0.44817537	1	0	0.30846995	0.2509782	187.6494	0.8929162	0.027016113	2.3732247	1.5620438	0.39007694	173.8125
0	Clc1cc(C)c(Cl)cc1C	69.5	5	0.40000001	0.66666669	3	2.1110144	6.3436699	111	13	6	18	25.058651	1.3921472	8	2	0.11111111	6	18	0	2	0.11111111	12	0	7.4224873	5.1547008	3.788594	2.6547005	0	175.058	10	0	8	2	0	0	0	0	0	0	10	7.7236147	5.7236147	4.6090608	3.4543605	0	0.72192812	4.321928	48	2.5164964	0.38224727	-0.38224727	0.16617978	0.21781638	34.631809	8.5307722	0	0	0	0	0	66.422241	59.163895	0	0	0	0	0	1	0.74421978	0	0	0.25578019	0	168.74872	125.58614	0	0	43.162582	0	0.384	-0.382	0.384	-0.382	0.16666667	0.21727748	1	0.74421978	0	0	0.25578019	0	168.74872	125.58614	0	0	43.162582	0	0.16666667	0.21727748	8.1000004	2.9387755	1.75	8.4487906	3.0808337	1.842157	2.6029317	23.774343	9.5856562	4.5754676	0	0	0	0	10	0	0	0	0	163.05435	0	0	3.6628399	0	0	0	0	6.37115	0	0	42.287582	0	144.94931	4.6616001	0	0	0	6.37115	7.0012131	35.286369	0	144.94931	0	0.83504033	168.74872	209.64018	3.756	0.005385165	-81.618362	-352.49997	-4.6652002	-9.2892704	9.2892704	-0.12839	24.539827	2.1765351	-0.26645139	20.168255	0.0000267	-0.41163406	0.24804728	2.107846	1.998817	-0.16088165	20.434706	0.029427879	-80.031586	-348.22336	-4.94835	-9.7123404	9.7123404	-0.64063001	0.000122875	1123.4641	2.5333116	0.01640122	-73.935326	-343.39963	-7.0496802	-9.0927801	9.0927801	-0.16018	348.97296	143.54442	205.42854	348.97296	0	55.121056	78.473701	61.884129	23.352648	0.41133392	0.58866608	1	0	0.15795222	0.22487044	182.91417	1.0639802	0.032794386	2.3180964	1.3582913	0.41978917	164.53125
0	O=C1OC(=O)C2C1C1OC2(C)C=C1	69.5	5	0.40000001	0.66666669	3	2.1251898	7.1442227	200	20	0	21	31.709341	1.5099686	8	1	0.043478262	0	23	3	1	0.043478262	20	0	7.0197444	5.3867512	4.2443566	2.9880338	1	180.159	13	0	9	0	0	0	0	4	0	0	15	9.2151785	5.8009648	6.1168089	3.38381	0	0.67461002	4.9068904	80	1.996994	1.2735969	-1.2735969	0.21699321	0.28329375	21.326929	17.701086	0	0	0	29.416998	0	18.747677	24.509808	0	0	2.503756	27.133842	2.503756	0.57204741	0.52417141	0.22344615	0.42795262	0.47582856	0.20450647	82.2855	75.398842	32.141354	61.558353	68.445015	29.416998	1.274	-1.274	1.274	-1.274	0.2166405	0.2833595	0.57204741	0.52417141	0.22344615	0.42795262	0.47582856	0.20450647	82.2855	75.398842	32.141354	61.558353	68.445015	29.416998	0.2166405	0.2833595	8.3199997	2.3232	0.87655222	6.6958628	1.8326565	0.67978901	0.94393975	24.382343	14.493656	4.2078485	3	0	0	0	7	29.637598	0	0	0	73.901039	31.920755	0	0.0295	0	15.490929	76.192856	0	8.8215923	0	0	35.286369	0	33.326015	4.0496998	69.724205	0	8.8215923	6.4686494	0	35.286369	15.490929	33.326015	52.599998	0.85851663	143.84386	209.84915	-0.045000002	6.1358876	-110.24168	-566.34924	-97.535431	-10.84031	10.84031	-0.041930001	289.40347	182.94792	-5.1343274	49.620541	0.64326727	-4.5837197	-5.0279498	60.269157	0.25527954	2.2307022	54.498833	5.8205609	-110.62321	-563.69208	-108.6052	-10.80314	10.80314	-0.12955	0.90962481	910.51709	2.2481024	5.5204372	-102.41327	-535.54712	-82.747337	-10.70099	10.70099	-0.65515	333.39545	179.17369	154.22177	194.67944	138.71602	228.26727	196.47853	24.95192	31.788746	0.53742093	0.4625791	0.58392948	0.41607049	0.68467426	0.58932579	175.2637	1.1541717	0.20760386	1.7948492	1.4340203	0.8177973	156.09375
0	O=C1OC(C)(C)c2ccccc21	69.5	5	0.40000001	0.66666669	3	2.144737	6.9010563	170	18	6	22	29.668934	1.3485879	10	2	0.086956523	6	23	1	2	0.086956523	16	0	7.1258979	6.309401	3.9397228	3.3273504	0	162.188	12	0	10	0	0	0	0	2	0	0	13	8.7675848	7.0604777	5.6109905	4.2718382	0	0.68129086	4.7004399	66	2.1931896	0.85120839	-0.85120839	0.34653005	0.3531349	25.592316	19.270084	0	0	0	14.708499	0	51.958797	36.764713	0	0	0	13.566921	2.503756	0.81273896	0.63756961	0.097774275	0.18726103	0.36243036	0.089486763	133.58591	104.79419	16.070677	30.779177	59.5709	14.708499	0.85100001	-0.85100001	0.85100001	-0.85100001	0.34665099	0.35370153	0.81273896	0.63756961	0.097774275	0.18726103	0.36243036	0.089486763	133.58591	104.79419	16.070677	30.779177	59.5709	14.708499	0.34665099	0.35370153	8.5917158	2.75	1.3313609	6.3585672	1.9732467	0.93219805	1.0455852	25.871929	13.80607	4.6075096	1	0	0	0	9	13.566921	0	0	0	126.46796	17.212255	0	2.4036	0	7.7454643	10.999887	0	30.233366	0	0	70.572739	0	66.652031	4.5000501	34.862103	0	0	6.37115	0	70.572739	7.7454643	66.652031	26.299999	0.7223419	164.36508	224.53079	2.5339999	5.0816336	-89.259537	-461.3306	-50.62627	-10.13143	10.13143	-0.57521999	32.178692	10.587605	-0.55612791	16.571415	0.0000688	-0.48396724	-0.15735781	1.7417641	0.029344341	3.4351978	17.127542	4.8724084	-89.51049	-459.68536	-57.60149	-9.9762497	9.9762497	-0.71775001	0.76403016	824.85266	2.2551677	4.7007213	-83.53064	-452.55063	-61.98785	-10.21782	10.21782	-0.64644003	346.7359	201.98299	144.75293	284.39124	62.344681	171.88751	123.18474	57.230053	48.702778	0.58252686	0.41747314	0.8201955	0.1798045	0.49573037	0.35526964	186.76691	0.98323691	0.20666927	2.070401	1.4005784	0.94122273	164.95312
0	O=C(C=Cc1ccc(OC)cc1OC)c1ccccc1	69.5	12	0.5	1	6	3.3215697	8.325964	902	28	12	36	47.875546	1.3298762	16	7	0.1891892	12	37	2	8	0.21621622	23	0	11.498247	10.273502	6.2382703	4.809401	1	268.31198	20	0	17	0	0	0	0	3	0	0	21	14.372033	11.957819	9.7407131	6.932653	0	0.48464775	5.3923173	96	1.7497863	1.4120891	-1.4120891	0.13177554	0.24632244	54.412395	85.163216	0	8.458519	0	0	0	61.274521	61.274521	0	0	0	13.566921	5.0075121	0.93576366	0.48805037	0.064236365	0.064236365	0.51194966	0	270.58316	141.12347	18.574432	18.574432	148.03413	0	1.413	-1.4119999	1.413	-1.4119999	0.13163482	0.24645892	0.93576366	0.48805037	0.064236365	0.064236365	0.51194966	0	270.58316	141.12347	18.574432	18.574432	148.03413	0	0.13163482	0.24645892	16.371881	8.4444447	4.7647057	11.552443	5.8390999	3.2459819	3.3727932	42.994686	22.281313	7.9709325	1	0	0	0	14	13.566921	0	0	0	233.81888	30.38307	0	3.5999	21.999775	5.6876111	0	0	30.233366	70.767738	0	158.78867	17.643185	10.486856	7.9352498	23.862217	21.999775	0	16.858006	0	158.78867	23.330795	70.767738	35.529999	0.70130497	289.15759	382.5896	4.0120001	1.6163861	-145.52916	-922.1626	-37.054352	-8.6711102	8.6711102	-0.31772	79.120232	17.828577	0.51701224	47.752831	0.072068729	-4.7004175	1.4516122	3.5196185	0.28871375	8.4955301	47.235817	1.5973697	-145.89053	-915.12701	-42.299358	-8.61376	8.61376	-0.31848001	0.49554074	3922.6494	3.8235757	1.58254	-136.14886	-907.08868	-39.0481	-8.7659397	8.7659397	-0.39208999	533.21497	365.88022	167.33476	502.50372	30.711254	516.98877	236.27667	198.54546	280.71207	0.68617767	0.31382233	0.94240361	0.057596385	0.96956909	0.44311711	308.0614	0.97396445	0.083210446	3.7200727	1.9205221	1.0731003	275.48438
0	O(C)c1ccc(cc1)C1(N=NC(C)=C1)C	69.5	9	0.44444445	0.80000001	5	2.8418741	7.4921837	367	21	6	29	42.558929	1.4675493	14	5	0.16666667	6	30	2	5	0.16666667	22	0	9.1894264	7.8867512	4.9083037	3.6487174	0	202.25699	15	0	12	0	0	0	2	1	0	0	16	10.888906	8.7675848	7.1379771	4.7608204	0	0.59002918	5	78	1.9111927	0.94179869	-0.94179869	0.13245802	0.36941245	50.589973	49.281158	0	0	0	0	0	76.468605	24.509808	0	18.842079	0	0	2.503756	0.98873174	0.55052561	0.011268264	0.011268264	0.44947439	0	219.69162	122.32425	2.503756	2.503756	99.871132	0	0.94099998	-0.94	0.94099998	-0.94	0.1328374	0.37021276	0.98873174	0.55052561	0.011268264	0.011268264	0.44947439	0	219.69162	122.32425	2.503756	2.503756	99.871132	0	0.1328374	0.37021276	11.484375	4.47259	2.3971462	8.4733639	3.2211871	1.6924366	1.8196193	33.457104	18.540897	5.9893351	2	0	0	0	10	18.842079	0	0	0	175.72633	17.661827	0	3.5915	10.999887	0	0	0	3.185575	71.466629	0	88.215919	0	71.895454	5.9075999	0	44.325901	0	11.185751	0	88.215919	0	102.0359	33.950001	0.6967122	222.19539	290.30209	3.411	4.1192827	-106.70984	-623.75092	55.319832	-9.0454302	9.0454302	-0.1663	43.494034	17.371899	-1.4570009	24.973629	0.006219508	-1.7627249	-0.2983979	3.7501273	0.13141431	-2.3094435	26.43063	3.9509032	-106.99529	-621.13788	29.005501	-8.9846897	8.9846897	-0.39825001	0.87737483	1923.8906	3.0841708	4.0136333	-97.729195	-609.26996	36.869141	-9.1838303	9.1838303	-0.43445	435.45807	285.99152	149.46657	425.90204	9.5560331	269.11801	140.49857	136.52495	128.61945	0.65676016	0.34323984	0.97805524	0.021944784	0.6180113	0.32264546	239.0273	0.96463579	0.12107357	3.1139557	1.3451443	1.0835204	209.67188
0	S1CC(SC1C=Cc1ccccc1[N+](=O)[O-])C	69.5	9	0.44444445	0.80000001	5	3.0368116	7.8596973	557	21	6	30	52.081451	1.7360483	13	4	0.12903225	6	31	2	5	0.16129032	23	0	11.039109	7.3259091	7.3443913	3.7682905	0	267.37299	17	0	12	0	0	0	1	2	0	2	18	12.250712	8.2591486	8.1647034	4.9519253	0	0.54234898	5.1699252	84	1.769469	1.1241423	-1.1241423	0.24744478	0.22978766	49.155605	38.701347	0	0	0	6.6995511	0	12.254904	67.767296	39.521236	0	0	33.931049	0	0.83618742	0.61877137	0.13680165	0.16381259	0.3812286	0.027010944	207.40039	153.47449	33.931049	40.6306	94.556503	6.6995511	1.127	-1.124	1.127	-1.124	0.24667259	0.22953737	0.83618742	0.61877137	0.13680165	0.16381259	0.3812286	0.027010944	207.40039	153.47449	33.931049	40.6306	94.556503	6.6995511	0.24667259	0.22953737	13.432098	6.25	3.7288942	12.515496	5.7963324	3.4453967	4.2672925	38.292309	20.027691	7.2717414	0	0	0	0	14	0	0	0	0	198.14705	40.6306	0	3.3466001	0	7.0856161	3.9170692	68.168571	3.185575	0	0	88.215919	17.643185	100.52184	7.5431399	7.0856161	0	50.935009	7.102644	2.7567475	88.215919	34.876747	97.765099	45.82	0.82442367	248.03099	324.31506	4.243	4.9614449	-127.84503	-771.32129	45.010262	-8.9032202	8.9032202	-0.90930003	43.754658	5.0516229	-0.20115963	23.723129	0.029220464	-4.3516288	0.50845152	2.150285	0.19733933	12.291947	23.924288	4.8514371	-131.10744	-770.59698	41.967869	-9.8571901	9.8571901	-0.85285997	1.1417543	2815.5439	3.2450573	4.9778614	-118.82573	-749.75171	42.5354	-9.4264297	9.4264297	-0.90882999	467.19632	253.52687	213.66945	393.55621	73.640114	285.72479	240.16446	39.857426	45.560326	0.54265594	0.45734403	0.84237868	0.15762135	0.61157328	0.51405472	273.7822	1.1060611	0.11675934	3.2798698	1.4150707	1.1207336	241.73438
0	O=C(OC)CC(C)CCC1C(O)(C)CCC2C(C)(C)CCCC21C	69.800003	11	0.45454547	0.83333331	6	3.2558177	8.886817	1297	43	0	62	72.745369	1.1733124	38	13	0.20634921	0	63	1	13	0.20634921	62	0	16.652615	15.388906	9.8193607	8.7792578	1	338.53198	24	0	21	0	0	0	0	3	0	0	25	18.173363	15.466255	11.026658	8.8339529	0	0.42571631	5.643856	128	2.1188238	1.6877878	-1.6877878	0.15532866	0.23021512	178.72209	12.796158	0	0	10.324173	14.708499	0	70.955559	83.692024	0	0	0	13.566921	10.271297	0.87628776	0.45182076	0.060344309	0.12371227	0.54817921	0.063367963	346.16583	178.48579	23.838217	48.870888	216.55092	25.032671	1.693	-1.692	1.693	-1.692	0.15475488	0.22990544	0.87628776	0.45182076	0.060344309	0.12371227	0.54817921	0.063367963	346.16583	178.48579	23.838217	48.870888	216.55092	25.032671	0.15475488	0.22990544	20.313601	7.3188691	4.2332363	19.539797	7.0277467	4.0597348	5.7216978	64.704132	44.415867	9.8040199	2	0	0	1	20	13.566921	0	0	0	315.79425	17.212255	13.566921	4.9594002	25.385227	7.7454643	34.862103	0	13.232388	35.383869	0	0	150.94725	166.63008	9.7607803	34.862103	25.385227	13.232388	0	0	150.94725	7.7454643	202.01395	46.529999	0.65167588	395.03671	519.47906	5.6300001	1.9300244	-181.10577	-1576.5326	-200.49738	-10.29828	10.29828	1.13902	92.280228	15.429099	-2.473752	47.213005	0.0000133	0.49126616	0.89553934	13.734434	0.16081142	15.008132	49.686756	2.1644328	-181.74069	-1548.3771	-121.61196	-10.94183	10.94183	0.94744003	0.25856951	5920.2666	4.1818724	1.9979415	-171.63602	-1558.0295	-188.39233	-10.58789	10.58789	1.02895	612.05481	476.00555	136.04927	541.30103	70.753769	805.87738	230.19537	339.95627	575.68201	0.77771717	0.22228283	0.88439959	0.11560038	1.3166752	0.37610254	404.93536	0.88864475	0.11178791	3.7204762	1.8173839	1.24393	380.95312
0	O=C(OC1(C)Cc2c1c(C)c(C)c(C)c2C)C	69.900002	8	0.5	1	4	2.7474723	7.901794	474	29	6	37	45.707855	1.2353474	20	8	0.21052632	6	38	1	8	0.21052632	31	0	11.523603	10.707107	6.069479	5.4571066	1	232.323	17	0	15	0	0	0	0	2	0	0	18	12.955666	11.248559	7.7763801	6.4372282	0	0.54234898	5.1699252	94	2.1736553	0.97293013	-0.97293013	0.26709098	0.31242025	112.75671	0	0	0	0	14.708499	0	106.98962	0	0	0	0	13.566921	2.503756	0.87714154	0.49120867	0.064147867	0.12285845	0.50879133	0.058710583	219.74634	123.0603	16.070677	30.779177	127.46521	14.708499	0.97399998	-0.97299999	0.97399998	-0.97299999	0.26694044	0.31243578	0.87714154	0.49120867	0.064147867	0.12285845	0.50879133	0.058710583	219.74634	123.0603	16.070677	30.779177	127.46521	14.708499	0.26694044	0.31243578	13.432098	4.2806182	1.96	10.937944	3.4375679	1.5565886	2.2117603	41.339859	24.73814	6.8657866	1	0	0	0	14	13.566921	0	0	0	205.51044	17.212255	0	3.56615	0	7.7454643	34.862103	0	19.113449	18.868406	0	0	0	199.95609	6.8329	34.862103	0	0	19.113449	0	18.868406	7.7454643	199.95609	26.299999	0.67014313	250.52551	346.67667	3.589	1.8265916	-122.98604	-822.43921	-52.131271	-8.9113798	8.9113798	0.40141001	40.363159	8.4893675	-3.8557529	26.288231	0.039265946	0.56653947	0.27015859	4.7749953	0.1388769	0.50114185	30.143984	1.6770346	-123.39191	-814.61371	-60.258209	-9.1945295	9.1945295	-0.018479999	0.18449128	2178.0322	3.0618651	1.83173	-115.91834	-809.16547	-70.110428	-9.0236397	9.0236397	0.28696999	474.63052	344.66269	129.96783	442.8963	31.734219	335.70145	126.4587	214.69485	209.24275	0.72617054	0.27382949	0.93313909	0.066860892	0.70729005	0.2664361	283.46454	0.93022221	0.14875282	2.8615191	1.8491167	1.1036446	249.75
0	Brc1ccc(C)c([N+](=O)[O-])c1C	70	5	0.40000001	0.66666669	3	2.2189748	6.8996458	181	18	6	20	36.43856	1.8219281	8	3	0.15000001	6	20	1	3	0.15000001	13	0	8.3823719	5.1547008	4.2314191	2.6606836	0	230.06099	12	1	8	0	0	0	1	2	0	0	12	9.3009653	5.7236147	5.536581	3.4711971	0	0.65002245	4.5849624	58	2.6930974	0.73011887	-0.73011887	0.38060188	0.35379833	32.261604	12.558806	0	0	0	6.6995511	0	93.375107	12.254904	0	0	0	33.931049	0	0.78736454	0.73037636	0.17757414	0.21263546	0.26962364	0.035061311	150.45042	139.56107	33.931049	40.6306	51.519958	6.6995511	0.73100001	-0.72899997	0.73100001	-0.72899997	0.38030097	0.35390946	0.78736454	0.73037636	0.17757414	0.21263546	0.26962364	0.035061311	150.45042	139.56107	33.931049	40.6306	51.519958	6.6995511	0.38030097	0.35390946	10.083333	3.8062284	2.0408163	9.1998472	3.4414127	1.8321084	2.6383727	25.168344	11.291656	4.9562411	0	0	0	0	9	0	0	0	0	144.75606	40.6306	0	3.0474401	0	7.0856161	0	50.935009	6.37115	0	0	38.341473	0	115.36287	5.0994401	7.0856161	0	50.935009	6.37115	5.811852	35.286369	0	112.60612	45.82	0.99758518	191.08102	230.61789	3.2290001	3.8361604	-101.1347	-482.02469	22.461121	-9.9668398	9.9668398	-0.76969999	36.871674	3.422622	-0.28755677	23.024927	0.002114298	-4.0417972	0.86041313	2.6008854	0.034965727	6.9607115	23.312483	4.1780295	-101.10081	-479.5076	31.73628	-10.14143	10.14143	-1.0642999	1.0274224	1598.58	2.6360016	4.1107645	-94.160843	-471.31787	10.16114	-10.13522	10.13522	-0.89520001	365.03241	143.90721	221.1252	292.25879	72.773613	105.19617	161.20027	77.217987	56.004097	0.39423132	0.60576868	0.80063796	0.19936205	0.28818309	0.44160536	198.44345	1.3204111	0.067514017	2.0408337	1.6661912	0.53027922	174.23438
0	O=C1C=CC(=O)C(NCC(OCC)OCC)=C1	70	9	0.44444445	0.80000001	5	3.0716653	7.867847	578	21	0	34	52.467319	1.5431564	17	9	0.2647059	0	34	4	9	0.2647059	30	0	10.063715	7.9307213	5.6210523	3.5604956	1	239.271	17	0	12	0	0	0	1	4	0	0	17	12.673362	8.552042	8.1682339	4.2887883	0	0.52255934	5.0874629	76	2.3120251	1.6586419	-1.6586419	0.11867788	0.21117915	76.280579	54.014965	8.6190128	28.071947	0	0	0	62.005161	0	0	0	0	27.270733	5.0075121	0.87645632	0.36086592	0.12354367	0.12354367	0.63913405	0	228.99167	94.283409	32.278244	32.278244	166.9865	0	1.661	-1.6569999	1.661	-1.6569999	0.11860325	0.21122511	0.87645632	0.36086592	0.12354367	0.12354367	0.63913405	0	228.99167	94.283409	32.278244	32.278244	166.9865	0	0.11860325	0.21122511	15.058824	8.1632652	5.4444447	12.1663	6.5004478	4.2856054	4.6521411	36.763481	24.992519	6.4033971	4	0	0	1	9	32.141354	0	0	5.6825762	185.36734	23.61659	0	0.56699997	18.01075	11.375222	78.25071	60.292095	0	2.7567475	0	52.929554	0	66.652031	6.2279701	69.724205	0	18.01075	11.28325	0	52.929554	71.66732	66.652031	64.629997	0.74466348	261.2699	321.31427	0.778	4.8847451	-141.30003	-836.54156	-128.35005	-8.8247299	8.8247299	-1.35523	31.899597	11.987711	-1.0042678	20.170755	0.004372169	-3.4750454	0.74718696	1.3456351	0.38366657	-2.3560636	21.175022	3.588547	-141.80695	-828.41626	-118.44086	-9.2135801	9.2135801	-1.25747	0.58696246	2856.2871	3.4550624	3.8691912	-130.95364	-820.42053	-122.64242	-8.9262695	8.9262695	-1.44665	498.04846	347.53601	150.51245	433.935	64.113449	577.25732	249.39912	197.02357	327.85822	0.69779557	0.30220443	0.87127066	0.12872934	1.1590384	0.50075275	278.39316	1.009183	0.14968248	3.079998	1.8522357	1.1916149	237.09375
0	O=C(Oc1ccc(C)cc1)c1ccccc1	70	10	0.5	1	5	3.053201	7.6684985	478	20	12	28	36.283421	1.2958364	12	4	0.13793103	12	29	1	4	0.13793103	16	0	9.0126486	8.1961527	5.0944233	4.4820509	0	212.248	16	0	14	0	0	0	0	2	0	0	17	11.380469	9.6733618	7.7540202	6.3601732	0	0.56510133	5.0874629	78	1.7244143	1.078643	-1.078643	0.27698523	0.25397605	15.004698	46.846992	0	0	0	14.708499	0	67.767296	63.483059	0	0	0	16.070677	0	0.86252004	0.65803212	0.071782157	0.13747993	0.34196791	0.065697782	193.10205	147.32103	16.070677	30.779177	76.560188	14.708499	1.08	-1.079	1.08	-1.079	0.27685186	0.25393882	0.86252004	0.65803212	0.071782157	0.13747993	0.34196791	0.065697782	193.10205	147.32103	16.070677	30.779177	76.560188	14.708499	0.27685186	0.25393882	12.456747	6.0743804	3.7692308	8.4477739	4.0011735	2.4287112	2.1125631	34.245518	15.992484	6.4275556	1	0	0	0	12	13.566921	0	0	0	176.10197	25.670774	0	3.21422	10.999887	7.7454643	0	0	30.233366	0	0	158.78867	0	38.569443	6.2579498	23.862217	10.999887	0	11.614578	0	158.78867	7.7454643	33.326015	26.299999	0.69694072	223.88123	304.54239	3.799	1.5552907	-112.63873	-637.79199	-25.7687	-9.2773104	9.2773104	-0.39605999	51.560238	6.7500143	-0.47238177	36.032959	0.030596144	-1.3971084	0.59401995	2.911885	0.10466516	5.2407641	36.505341	1.81784	-112.87393	-633.74438	-29.93099	-9.2195702	9.2195702	-0.47773001	0.15118834	2461.4507	3.4054441	1.5660045	-105.37829	-625.77795	-29.55398	-9.3711004	9.3711004	-0.46144	451.46948	247.34151	204.12798	419.38171	32.087757	267.12881	220.25409	43.213524	46.874733	0.54785872	0.45214126	0.92892599	0.071074031	0.59168744	0.48786041	243.96523	0.97880614	0.061332058	3.7786539	1.0650485	0.93579531	216.84375
0	Clc1ccc(cc1[N+](=O)[O-])C=1Sc2[nH0][nH0]c([nH0]2N=1)c1ccc(OCCCC)cc1	70	17	0.47058824	0.8888889	9	3.8103967	9.3824511	2541	45	17	45	86.058235	1.9124053	16	8	0.16666667	17	48	2	8	0.16666667	29	0	16.982224	11.162772	10.157788	5.7665076	0	429.888	29	0	19	1	0	0	5	3	0	1	32	20.380104	12.68987	14.062881	7.473093	0	0.38828552	6	154	1.2746775	1.9447844	-1.9447844	0.14904717	0.17723957	46.529686	65.826317	13.195359	11.190562	13.166624	6.6995511	0	89.73645	69.285843	18.842079	9.4210396	0	33.931049	2.503756	0.85196745	0.58822918	0.095798291	0.14803258	0.41177082	0.052234281	324.02734	223.72021	36.434803	56.30098	156.60811	19.866175	1.943	-1.944	1.943	-1.944	0.14925373	0.17746913	0.85196745	0.58822918	0.095798291	0.14803258	0.41177082	0.052234281	324.02734	223.72021	36.434803	56.30098	156.60811	19.866175	0.14925373	0.17746913	22.203125	10.08	5.0868044	17.492928	7.8696871	3.9448099	4.7470298	57.094688	26.663313	11.185033	3	0	0	0	17	28.263119	0	0	0	256.05081	84.625671	0	4.7995	10.999887	43.310108	0	71.861267	3.185575	17.356087	0	132.51639	37.736813	112.69437	11.21004	7.0856161	62.76548	51.628086	8.4290028	11.770849	161.23911	22.048164	104.6942	98.120003	0.85195053	380.32831	504.59265	6.007	6.1611581	-225.8979	-1564.692	140.67159	-8.76229	8.76229	-1.8878599	78.052559	24.517931	-1.3018578	46.517067	0.021986181	-4.1441951	1.0750064	5.3546648	0.3663606	0.56590539	47.818924	6.7751727	-227.00836	-1558.6953	91.314621	-8.9525099	8.9525099	-2.0473299	1.1895192	13210.131	5.543396	6.4717307	-203.20293	-1526.5281	106.87924	-8.9928198	8.9928198	-2.1749699	692.70404	325.1236	367.58047	591.70966	100.99442	631.71515	714.57642	42.45686	82.861259	0.46935427	0.53064573	0.85420263	0.14579736	0.9119553	1.0315753	414.05002	1.1347369	0.006203893	5.6041622	1.88466	0.44141069	378.84375
0	N#Cc1ccc(N2N=N2)cc1	70	7	0.42857143	0.75	4	2.545253	6.5664177	161	13	6	15	22.951874	1.530125	4	2	0.125	6	16	1	2	0.125	8	1	5.5982556	3.809401	3.1185808	2.0713673	0	144.13699	11	0	7	0	0	0	4	0	0	0	12	7.6817985	4.6902347	5.3981781	3.0412414	0	0.71860999	4.5849624	56	1.7758838	0.49477544	-0.49477544	0.20040408	0.38576925	0	46.269142	0	0	0	0	0	75.338623	0	1.0995896	17.742489	0	0	0	1	0.67056465	0	0	0.32943535	0	140.44984	94.180702	0	0	46.269142	0	0.495	-0.493	0.495	-0.493	0.2	0.38742393	1	0.67056465	0	0	0.32943535	0	140.44984	94.180702	0	0	46.269142	0	0.2	0.38742393	7.6388888	3.1640625	1.4512472	4.6059999	1.7968125	0.78019047	0.75237441	19.387173	5.6928282	3.9116585	3	0	0	0	6	44.061497	0	0	0	85.742027	7.7991409	0	1.660484	2.8792696	0	0	47.661102	3.185575	33.080971	0	70.572739	0	2.7567475	3.8492	0	64.140327	2.8792696	19.787321	2.7567475	70.572739	0	0	51.52	0.79776406	140.44984	180.67622	-1.966	2.5005548	-76.984138	-330.90811	141.51718	-9.2550497	9.2550497	-0.92153001	61.586842	37.727009	0.11948331	20.950686	0.000127819	-1.2640823	-4.1047225	7.0130992	0.014165689	0.000642157	20.831203	2.643364	-77.026733	-331.03101	129.63406	-9.2289801	9.2289801	-0.97236001	0.08745259	977.43073	2.6040857	2.2853694	-66.605469	-315.18283	136.21294	-9.4628696	9.4628696	-0.98313999	319.09317	116.354	202.73918	319.09317	0	57.595226	99.950417	86.385185	42.355186	0.36463955	0.63536042	1	0	0.18049659	0.31323269	159.54607	1.0710285	0.00000176	2.1694572	1.3048632	0.002879331	134.57812
0	O=C1c2ccc(OC)cc2CCC1C(=O)C(=O)OC	70.5	11	0.45454547	0.83333331	6	3.0919175	8.1931543	700	32	6	33	48.249428	1.4621038	14	6	0.17647059	6	34	3	6	0.17647059	25	0	10.764856	8.7236147	5.9143033	4.0771856	1	262.26099	19	0	14	0	0	0	0	5	0	0	20	13.991199	9.5769854	9.0789175	5.1161566	0	0.5023343	5.321928	96	1.9957674	1.6928895	-1.6928895	0.19491664	0.20550853	73.530785	46.846992	0	8.458519	8.458519	0	14.708499	56.375877	0	0	0	0	40.700764	5.0075121	0.72893077	0.40176776	0.17989188	0.27106923	0.59823227	0.091177337	185.21217	102.08415	45.708275	68.87529	152.00331	23.167019	1.692	-1.694	1.692	-1.694	0.19503546	0.20543094	0.72893077	0.40176776	0.17989188	0.27106923	0.59823227	0.091177337	185.21217	102.08415	45.708275	68.87529	152.00331	23.167019	0.19503546	0.20543094	15.39	6.6352043	3.1911356	11.532626	4.8856416	2.3176026	2.9654884	37.985104	22.010899	6.8614721	3	0	0	0	10	40.700764	0	0	0	156.98495	45.091568	0	1.1823699	10.999887	19.120686	58.724319	0	34.644161	89.636139	0	52.929554	18.868406	5.2434282	6.61585	82.58654	10.999887	4.4107962	11.614578	0	90.666367	19.120686	70.767738	69.669998	0.78224623	254.08746	335.26654	1.243	3.5030894	-155.53926	-930.83386	-163.07672	-9.4262304	9.4262304	-0.51652002	53.349312	11.237947	1.34128	36.61861	0.10302689	-3.3348665	0.92723215	2.3224182	2.2833893	2.1400766	35.277328	3.4548738	-156.04234	-921.76984	-163.79379	-9.31707	9.31707	-0.65722001	0.43062934	3530.8938	3.6692345	3.2865527	-144.94235	-913.61426	-166.32782	-9.4702997	9.4702997	-0.53566998	483.61096	329.52829	154.08266	376.12653	107.48442	557.56189	261.01602	175.44563	296.54584	0.6813913	0.3186087	0.77774608	0.22225389	1.152914	0.53972316	273.68964	1.0830239	0.031374328	3.8948903	1.3117456	0.68989414	242.15625
0	O=C1OC(OC(=O)C)c2ccccc21	70.5	7	0.42857143	0.75	4	2.6038618	7.3205299	289	19	6	22	32.888214	1.4949188	8	3	0.13043478	6	23	2	3	0.13043478	15	0	7.5197444	5.8867512	4.1539264	2.8660254	1	192.17	14	0	10	0	0	0	0	4	0	0	15	10.129392	6.7151785	6.6815405	3.8938468	0	0.61744827	4.9068904	72	2.0046718	1.3043681	-1.3043681	0.22749332	0.21475883	33.752377	23.535469	0	0	11.154908	29.416998	0	12.254904	36.764713	0	0	0	32.141354	0	0.59382766	0.45336077	0.17953986	0.40617231	0.54663926	0.22663246	106.30746	81.160973	32.141354	72.713264	97.859749	40.571907	1.307	-1.303	1.307	-1.303	0.22723795	0.21488872	0.59382766	0.45336077	0.17953986	0.40617231	0.54663926	0.22663246	106.30746	81.160973	32.141354	72.713264	97.859749	40.571907	0.22723795	0.21488872	10.515555	4.2448978	2.1728394	7.5733685	2.9717793	1.4883209	1.6075987	26.142344	14.493656	4.8871908	2	0	0	0	8	27.133842	0	0	0	111.76801	34.424511	0	1.5142	0	15.490929	45.861992	0	30.233366	0	0	70.572739	8.5265026	33.326015	4.6475501	69.724205	0	0	14.897653	0	70.572739	15.490929	33.326015	52.599998	0.81300157	179.02072	236.371	1.758	5.0140061	-115.85053	-585.6698	-123.29887	-10.45601	10.45601	-0.89028001	31.112448	15.720497	-2.7476766	15.280717	0.001124924	-2.7456374	-0.078202315	1.5322325	0.15691325	-1.3439218	18.028393	4.8308229	-116.21177	-582.03925	-130.85149	-10.24139	10.24139	-0.96283001	0.76390672	1381.3235	2.6810498	4.4070454	-107.65311	-574.20154	-133.3436	-10.42746	10.42746	-0.87711	370.26907	218.39168	151.8774	245.41042	124.85867	285.43793	197.89624	66.51429	87.541687	0.58981884	0.41018113	0.6627894	0.33721063	0.77089322	0.53446603	196.53078	1.116456	0.051150672	2.6583159	1.3745873	0.6012184	172.125
0	O=C1C(=C)C2CC(OC(=O)C)C3C45CCCC(C)(COC4OC)C5CC(OC(=O)C)C13C2OC(=O)C	70.699997	9	0.44444445	0.80000001	5	3.030705	10.149651	2998	83	0	72	101.20601	1.4056391	36	12	0.15789473	0	76	5	13	0.17105263	71	0	21.665434	17.991199	12.827579	9.5232744	1	504.57599	36	0	27	0	0	0	0	9	0	0	40	26.206377	18.670843	16.928284	10.145789	0	0.33426812	6.321928	210	1.7773999	3.081193	-3.081193	0.084169306	0.11486924	187.87534	76.585327	0	19.613428	0	44.125496	0	37.013794	49.750259	0	0	0	54.267685	12.518781	0.76977283	0.31873479	0.138633	0.23022717	0.68126523	0.09159416	370.83813	153.55052	66.786461	110.91196	328.19958	44.125496	3.0780001	-3.0810001	3.0780001	-3.0810001	0.084145546	0.11489776	0.76977283	0.31873479	0.138633	0.23022717	0.68126523	0.09159416	370.83813	153.55052	66.786461	110.91196	328.19958	44.125496	0.084145546	0.11489776	27.5625	9.5763311	3.8148	24.28446	8.405653	3.339618	5.6701875	78.742546	52.767452	12.758245	6	0	0	0	23	59.275196	0	0	0	332.71985	60.095287	0	2.7421	0	28.924004	178.38075	20.926258	13.232388	38.569443	0	0	94.342026	165.40485	12.4086	150.4483	0	13.232388	31.118025	0	94.342026	49.850262	200.78873	114.43	0.76902533	481.75012	656.12402	2.1229999	1.2661315	-296.29404	-3056.6091	-250.58914	-9.6647902	9.6647902	0.17640001	231.03856	106.33867	-7.0400033	68.781158	0.14935766	-6.9822178	-0.51494658	28.089062	0.37399906	28.239378	75.812332	0.47830221	-297.27713	-2992.6594	-179.22589	-10.32211	10.32211	0.037560001	0.1206933	6933.96	3.707041	0.90122193	-277.23608	-3005.9998	-233.14374	-9.9896698	9.9896698	0.081040002	695.93518	524.90485	171.03032	579.8692	116.06599	1615.6571	526.9444	353.87454	1088.7128	0.75424391	0.2457561	0.83322299	0.16677701	2.3215628	0.75717455	501.62549	1.074602	0.42455253	2.6696422	2.5714707	1.7394773	469.54688
0	Clc1cccc2CC(=O)c21	71	5	0.40000001	0.66666669	3	2.0690141	6.3412924	108	12	6	15	22.993719	1.5329145	5	0	0	6	16	1	0	0	9	0	5.9812994	4.4391575	3.4721947	2.7011237	0	152.58	10	0	8	1	0	0	0	1	0	0	11	7.1378284	5.1378284	4.7876935	3.6329932	0	0.76016748	4.4594316	54	2.0546129	0.56267822	-0.56267822	0.30055869	0.5183301	19.440624	17.315905	0	8.458519	0	0	0	14.463444	54.091755	0	0	0	13.566921	0	0.8934567	0.64491868	0.10654329	0.10654329	0.35508132	0	113.77025	82.122116	13.566921	13.566921	45.21505	0	0.56199998	-0.56300002	0.56199998	-0.56300002	0.30071175	0.51865011	0.8934567	0.64491868	0.10654329	0.10654329	0.35508132	0	113.77025	82.122116	13.566921	13.566921	45.21505	0	0.30071175	0.51865011	6.6942148	2.25	0.92561984	5.4361062	1.7799941	0.71667606	0.96762365	20.395966	6.8440351	4.0366731	1	0	0	0	8	13.566921	0	0	0	101.75275	8.458519	0	2.1050701	0	5.6876111	0	0	30.233366	18.868406	0	56.430161	0	39.148643	3.98265	23.862217	0	0	6.37115	3.5006065	71.797958	5.6876111	39.148643	17.07	0.8431372	127.33717	180.96698	2.1289999	3.6830156	-77.404808	-321.52661	28.23263	-9.9013205	9.9013205	-0.62655002	32.602802	19.308266	0.045757409	14.315904	0.0000336	-2.4665236	-3.3763971	2.6567426	0.00978009	-0.30174658	14.270146	3.9877646	-76.695526	-319.74585	6.8408599	-9.9207296	9.9207296	-0.78113002	0.76698291	718.87903	2.1705966	3.1591818	-70.83403	-312.58252	15.84011	-9.6103001	9.6103001	-0.62835997	317.06982	154.65222	162.4176	282.91394	34.155865	86.914551	91.441109	7.765379	4.5265603	0.48775446	0.51224554	0.89227653	0.10772348	0.27411801	0.28839424	154.31087	1.1060278	0.030890735	1.8573506	1.4608061	0.32644349	137.95312
0	O=C(OCC)c1[nH0][nH0](CO)c(C)c1	71	8	0.5	1	4	2.7149882	7.0811963	257	16	5	25	42.321968	1.6928787	12	7	0.28	5	25	1	7	0.28	19	0	7.6497011	5.4915638	4.0110497	2.034457	0	184.19499	13	0	8	0	0	0	2	3	0	0	13	9.8449354	5.8533711	6.1850705	2.4342871	0	0.6193822	4.7004399	60	2.4019008	1.4186342	-1.4186342	0.22135898	0.26323104	32.291866	36.278225	19.442305	6.6995511	10.324173	0	14.708499	49.750259	0	0	9.4210396	0	13.566921	10.271297	0.75896478	0.40940973	0.11757204	0.24103522	0.59059024	0.12346319	153.88324	83.009514	23.838217	48.870888	119.74462	25.032671	1.4170001	-1.418	1.4170001	-1.418	0.22159491	0.26304653	0.75896478	0.40940973	0.11757204	0.24103522	0.59059024	0.12346319	153.88324	83.009514	23.838217	48.870888	119.74462	25.032671	0.22159491	0.26304653	11.076923	5.0242214	2.7210884	8.5235538	3.7731068	2.0014877	2.4738677	26.687515	17.972485	4.7705059	3	0	0	1	5	22.987961	0	0	0	123.23335	30.611359	13.566921	0.58442003	25.385227	26.185041	10.999887	20.926258	29.375711	0	0	17.643185	0	87.14946	4.53443	34.862103	43.824806	0	5.513495	0	38.140617	28.671722	66.652031	64.349998	0.7790451	202.75414	236.43689	-0.162	3.6370118	-111.15829	-564.14246	-70.033653	-9.7848501	9.7848501	0.17347001	15.253869	3.6454012	-0.84319413	12.20725	0.001111718	-1.1686283	0.29770377	1.1511062	3.5340362	-2.0487034	13.050444	3.5593319	-111.61748	-563.64642	-101.59226	-9.8381004	9.8381004	0.12247	0.51656365	1480.7323	2.8353024	3.5086701	-101.37592	-549.15594	-89.32534	-9.8603497	9.8603497	-0.14747	398.35382	272.50095	125.85288	315.03836	83.315445	386.13382	178.45938	146.64806	207.67444	0.68406761	0.31593242	0.79085064	0.20914936	0.96932375	0.44799218	213.86542	1.0445224	0.050425604	3.0738404	1.4153054	0.69025075	176.34375
0	[nH0]1[nH0](CN(C[nH0]2[nH0]c(C)cc2C)Cc2ccccc2)c(C)cc1C	71	10	0.5	1	5	3.1892862	8.9080429	1366	31	16	49	66.704117	1.3613085	25	10	0.19607843	16	51	0	10	0.19607843	35	0	14.89884	12.662772	8.2945032	5.4189377	0	323.444	24	0	19	0	0	0	5	0	0	0	26	17.104084	13.957819	11.50804	7.1671391	0	0.43739632	5.7004399	124	1.5911101	1.5737214	-1.5737214	0.060938578	0.16525115	86.306831	95.68502	0	0	0	0	0	101.70906	61.274521	0	18.842079	0	0	0	1	0.4997716	0	0	0.5002284	0	363.8175	181.82565	0	0	181.99185	0	1.571	-1.573	1.571	-1.573	0.061107576	0.16528925	1	0.4997716	0	0	0.5002284	0	363.8175	181.82565	0	0	181.99185	0	0.061107576	0.16528925	18.781065	8.5895061	5.25	13.872889	6.2545524	3.7835665	3.6153626	55.609825	33.270176	9.7286329	3	0	0	0	15	18.842079	0	0	0	300.38235	26.798204	0	4.2298799	0	40.003471	0	0	14.212565	0	0	123.50229	0	187.76514	9.6001997	0	40.003471	0	14.212565	0	177.96336	0	133.30406	38.880001	0.67688471	363.8175	477.84207	2.471	2.9248857	-165.0985	-1323.5814	160.47144	-9.1653996	9.1653996	0.30138999	43.005669	9.0864115	-4.2463202	28.293051	0.084750295	1.2119954	1.6976405	3.4480643	0.59723765	0.39575246	32.539371	2.4491415	-165.54031	-1313.9761	99.626389	-9.4111795	9.4111795	0.065470003	0.52212286	4359.3516	3.6712284	3.0860631	-149.41982	-1296.0469	100.06696	-9.1391602	9.1391602	0.1224	607.48944	396.35419	211.13525	606.79822	0.69125819	622.67242	332.11575	185.21895	290.55667	0.65244621	0.34755379	0.99886209	0.001137893	1.0249931	0.54670209	391.05069	0.92931157	0.17234468	2.9811354	2.5340269	1.237601	348.04688
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1CCC(=O)OC)CCC(=O)OC	71	12	0.5	1	6	3.3269989	8.9017525	1387	35	6	40	69.574158	1.7393539	16	12	0.30000001	6	40	4	12	0.30000001	30	0	13.143541	8.9831276	6.8794174	4.0689139	1	340.28799	24	0	14	0	0	0	2	8	0	0	24	18.275656	9.7067423	11.294131	4.932653	0	0.41381684	5.5849624	112	2.7782686	2.2673037	-2.2673037	0.12381723	0.14048162	105.93811	54.434059	0	0	0	42.816101	0	29.65753	0	0	0	0	94.995941	5.0075121	0.5709182	0.38954866	0.30044669	0.4290818	0.61045134	0.12863511	190.02969	129.66098	100.00345	142.81955	203.18826	42.816101	2.267	-2.267	2.267	-2.267	0.12395236	0.1407146	0.5709182	0.38954866	0.30044669	0.4290818	0.61045134	0.12863511	190.02969	129.66098	100.00345	142.81955	203.18826	42.816101	0.12395236	0.1407146	22.041666	10.871094	7.0387812	16.701962	8.1306829	5.2151055	5.6582651	43.924686	25.751312	8.0617266	2	0	0	0	12	27.133842	0	0	0	178.64098	115.68571	0	1.7141401	0	29.662161	69.724205	101.87002	6.37115	108.50455	0	35.286369	37.736813	5.513495	8.0424805	83.895439	0	101.87002	6.37115	5.513495	110.75999	15.490929	70.767738	144.24001	0.8597737	332.84924	395.78787	2.0799999	6.4323049	-216.14206	-1391.6489	-153.00169	-11.2336	11.2336	-1.90219	50.51228	8.8831358	-10.920806	24.546528	0.056254748	0.55248952	1.2035543	3.1250563	0.39815965	12.697749	35.467335	6.7515941	-216.8645	-1372.0892	-117.17178	-11.21161	11.21161	-1.99884	1.379392	5842.8271	4.1436992	6.739953	-198.34709	-1364.0487	-168.12529	-11.39945	11.39945	-1.88515	584.31439	355.8685	228.44588	346.27667	238.0377	806.75385	517.88678	127.42262	288.8671	0.60903603	0.39096397	0.59262049	0.40737951	1.3806846	0.88631535	346.65796	1.1572577	0.048854493	3.5532084	2.3587041	0.78536749	294.04688
0	Cc1ccc(C)c2Cc1c(C)ccc2C	71.5	6	0.5	1	3	2.3487628	7.5707169	312	30	10	33	32.802998	0.99403024	18	4	0.11764706	10	34	0	4	0.11764706	24	0	10.016508	10.016508	5.5284739	5.5284739	0	198.30899	15	0	15	0	0	0	0	0	0	0	16	10.999636	10.999636	7.0922241	7.0922241	0	0.59002918	5	78	2.2175927	0.65364027	-0.65364027	0.094909802	0.089201376	59.715405	17.061544	0	0	0	0	0	96.94326	49.019615	0	0	0	0	0	1	0.65530658	0	0	0.34469339	0	222.73982	145.96288	0	0	76.776947	0	0.65600002	-0.65100002	0.65600002	-0.65100002	0.094512194	0.0890937	1	0.65530658	0	0	0.34469339	0	222.73982	145.96288	0	0	76.776947	0	0.094512194	0.0890937	11.484375	4.47259	2.24	8.6315355	3.2863951	1.6155812	1.891109	38.402275	19.677727	6.5439053	0	0	0	0	15	0	0	0	0	209.92751	0	0	3.9488499	0	0	0	0	19.113449	18.868406	0	70.572739	0	133.30406	6.5823998	0	0	0	19.113449	0	89.441139	0	133.30406	0	0.61389691	222.73982	323.03305	5.3365002	0.78846937	-93.950615	-634.94055	60.83083	-7.8820601	7.8820601	-0.58657998	96.645561	19.643246	-0.76859993	39.03051	0.57102042	-0.09486188	-6.4263821	13.955923	0.011830384	29.871243	39.79911	0.36684328	-94.138184	-629.0528	63.692402	-8.5801601	8.5801601	-0.46991	0.065164454	1401.475	2.658407	0.56697267	-89.039612	-626.01703	52.682301	-8.2705402	8.2705402	-0.42117	416.1886	256.2323	159.95631	416.1886	0	168.08838	104.13156	96.27597	63.956818	0.61566389	0.38433614	1	0	0.4038755	0.25020283	244.42659	0.87210715	0.10122462	2.4632564	1.944872	0.78370517	227.39062
0	Brc1c(Br)c(C)c(C)c(C)c1C	71.5	5	0.2	0.25	4	2.1339197	6.9102907	174	21	6	24	31.800268	1.3250113	12	4	0.16666667	6	24	0	4	0.16666667	18	0	10.927922	7	5.4639611	3.5	0	292.01401	12	2	10	0	0	0	0	0	0	0	12	9.4641018	7.4641018	5.4641018	4.309401	0	0.65002245	4.5849624	60	2.8055034	0.40385893	-0.40385893	0.087241344	0.12099408	55.689049	0	0	0	0	0	0	171.07457	0	0	0	0	0	0	1	0.75441808	0	0	0.24558194	0	226.76361	171.07457	0	0	55.689049	0	0.40599999	-0.40200001	0.40599999	-0.40200001	0.086206898	0.12189054	1	0.75441808	0	0	0.24558194	0	226.76361	171.07457	0	0	55.689049	0	0.086206898	0.12189054	10.083333	3.3950617	1.5625	12.312102	4.2237639	1.9724538	4.3336177	31.701515	15.698484	5.9796476	0	0	0	0	12	0	0	0	0	218.22208	0	0	4.5918798	0	0	0	0	12.7423	0	0	6.110209	0	225.21225	6.2238002	0	0	0	12.7423	6.110209	0	0	225.21225	0	1.0261884	226.76361	284.56177	4.6820002	2.8749597	-93.347191	-480.21228	10.04202	-9.2438698	9.2438698	-0.13896	45.113964	2.9364328	-0.29225761	35.7794	0.00000757	-0.30536062	0.7218473	6.0578327	1.8088086	-0.38155749	36.071659	2.2136717	-92.975807	-477.81195	16.147579	-9.5107698	9.5107698	-0.48343	0.39558294	1984.0814	2.6066213	2.0453706	-90.087509	-475.64041	7.4053502	-9.3350401	9.3350401	-0.33557999	403.76312	173.84554	229.91757	403.76312	0	70.581284	92.426865	56.072052	21.845583	0.43056318	0.56943679	1	0	0.17480865	0.22891361	224.54941	1.3492813	0.053893983	2.2245939	1.7994897	0.51644123	216.42188
0	Brc1c(OC)c(C)c(C)c(OC)c1C	71.5	7	0.42857143	0.75	4	2.4110274	7.3563838	273	25	6	29	42.224342	1.4560118	15	7	0.24137931	6	29	0	7	0.24137931	23	0	10.780457	8	5.2067256	3	0	259.14301	14	1	11	0	0	0	0	2	0	0	14	10.878315	8.4641018	6.5401111	3.7320509	0	0.59167278	4.8073549	68	2.8464475	0.88374633	-0.88374633	0.10554998	0.39303559	88.383789	44.761562	0	0	0	0	0	106.4935	0	0	0	0	0	5.0075121	0.97953165	0.45576403	0.020468369	0.020468369	0.54423594	0	239.63885	111.50101	5.0075121	5.0075121	133.14536	0	0.88499999	-0.884	0.88499999	-0.884	0.10508475	0.39253393	0.97953165	0.45576403	0.020468369	0.020468369	0.54423594	0	239.63885	111.50101	5.0075121	5.0075121	133.14536	0	0.10508475	0.39253393	12.071428	4.6799998	2.0204082	12.069829	4.6793294	2.020102	4.0341935	34.015896	21.520105	6.1382108	0	0	0	0	10	0	0	0	0	212.04488	21.924551	0	3.46486	21.999775	0	0	0	9.5567245	70.767738	0	3.0551045	0	156.41899	6.2181001	0	21.999775	0	20.043581	3.0551045	0	0	216.69987	18.459999	0.86000824	244.64636	301.32617	3.4979999	1.5876375	-113.12642	-645.70618	-58.899719	-9.2502003	9.2502003	-0.10777	60.534061	4.7336712	0.46645519	33.303108	0.057077739	-1.9797915	0.913387	3.9677804	0.020710494	17.559034	32.836655	1.2684112	-113.2168	-641.2326	-59.954609	-9.22826	9.22826	-0.46281001	0.23310259	1900.4259	2.7080441	1.3504181	-107.33621	-637.5213	-61.246109	-9.3434696	9.3434696	-0.08653	421.40894	272.64258	148.76633	406.63998	14.768951	241.2887	131.50945	123.87625	109.77925	0.64697868	0.35302132	0.96495342	0.035046604	0.57257611	0.31207085	250.50282	1.1611812	0.082531437	2.4146883	1.9151028	0.69369859	223.17188
0	ON=C1CC(CC=C1C)C(=C)C	71.5	6	0.5	1	3	2.457655	6.8668957	195	16	0	27	36.559322	1.354049	15	4	0.14814815	0	27	3	6	0.22222222	24	0	7.6704483	6.776021	4.1828089	3.759202	0	165.23599	12	0	10	0	0	0	1	1	0	0	12	9.1378279	7.4307213	5.6470656	4.5317106	0	0.65002245	4.5849624	56	2.4623365	0.81292778	-0.81292778	0.30337545	0.32685769	46.919247	19.495708	0	0	10.324173	0	0	57.106522	36.764713	10.885262	0	0	11.166143	0	0.88845575	0.60168988	0.057957236	0.11154427	0.3983101	0.053587034	171.17145	115.92264	11.166143	21.490316	76.739128	10.324173	0.81	-0.81300002	0.81	-0.81300002	0.30493826	0.32718328	0.88845575	0.60168988	0.057957236	0.11154427	0.3983101	0.053587034	171.17145	115.92264	11.166143	21.490316	76.739128	10.324173	0.30493826	0.32718328	10.083333	4.296875	2.4930749	8.0459042	3.3511446	1.9095519	2.2469158	29.503895	16.398106	4.9802604	2	0	0	1	9	10.885262	0	0	0	142.27646	6.6995511	16.965525	2.7490001	0	2.7567475	25.604103	0	4.4107962	25.771011	0	17.643185	37.736813	98.752823	5.13588	0	19.399862	30.014898	6.37115	0	55.379993	2.7567475	98.752823	32.59	0.66271377	192.66177	249.33238	1.2539999	0.72800684	-87.277473	-495.99225	9.6045303	-9.0541801	9.0541801	0.28402001	24.789431	8.3694792	-0.015468225	20.434679	0.022688443	-2.6975431	0.49885336	2.3409157	0.038306065	-6.8771853	20.450148	0.72894716	-87.561821	-490.79538	6.51965	-9.3254204	9.3254204	0.01439	0.14462359	972.12	2.4255352	0.9706549	-81.097008	-484.64755	15.79895	-9.2492104	9.2492104	0.00633	375.32608	252.55884	122.76724	331.5163	43.80978	204.57266	99.809769	129.7916	104.76289	0.67290509	0.32709488	0.88327539	0.11672458	0.54505312	0.26592815	210.69283	0.9066447	0.2723389	2.1811738	1.3934416	1.1382694	182.25
0	ClC1C2OC(CC2)C(C)(C)C1O	71.5	4	0.25	0.33333334	3	1.9438366	6.9210067	162	21	0	27	39.249279	1.4536769	15	3	0.10714286	0	28	0	3	0.10714286	28	0	8.2129698	6.2236147	4.9447708	3.5605135	1	190.67	12	0	9	1	0	0	0	2	0	0	13	8.9307213	6.2236147	5.5317106	3.5605135	0	0.68129086	4.7004399	68	2.2633471	1.0336933	-1.0336933	0.20302321	0.37693614	42.653858	32.742485	0	0	10.324173	0	0	17.402626	37.495354	29.581947	0	0	0	10.271297	0.88587981	0.52501971	0.056913599	0.11412019	0.47498026	0.057206586	159.87628	94.751228	10.271297	20.595469	85.72052	10.324173	1.035	-1.034	1.035	-1.034	0.20289855	0.37717602	0.88587981	0.52501971	0.056913599	0.11412019	0.47498026	0.057206586	159.87628	94.751228	10.271297	20.595469	85.72052	10.324173	0.20289855	0.37717602	8.5917158	2.4943311	1.0701545	9.672637	2.8399541	1.2292138	2.2891538	29.625895	18.734104	4.757803	2	0	0	1	10	2.503756	0	0	0	149.91113	0	13.566921	1.5421	25.385227	0	35.131664	0	0	0	0	0	37.736813	105.80067	4.7323799	10.999887	25.385227	0	24.131775	0	37.736813	0	105.80067	29.459999	0.7908138	180.47174	241.10605	1.931	3.7054071	-102.97104	-584.12061	-112.59748	-10.59232	10.59232	1.27248	54.533283	6.56989	0.44968152	23.950989	0	-0.50745082	0.06877923	4.8496246	0.47279739	19.094002	23.501307	3.6165113	-102.45947	-575.10651	-88.03405	-11.04307	11.04307	0.59776002	0.87320125	967.995	2.2531774	3.5906527	-95.510101	-573.96539	-103.00544	-10.31378	10.31378	1.12687	352.366	219.86026	132.50572	316.95569	35.410301	227.55537	137.01093	87.35453	90.544441	0.62395424	0.37604573	0.89950705	0.10049296	0.64579266	0.38883129	199.55214	1.0535164	0.4205828	1.7116486	1.3986673	1.1100444	180.98438
0	Clc1[nH0]c(c[nH0]c1)C(=O)Nc1ccccc1OC	71.5	9	0.44444445	0.80000001	5	3.0457866	8.0393162	633	25	12	28	51.612221	1.8432935	10	5	0.1724138	12	29	1	5	0.1724138	16	0	10.308919	6.9641018	5.5017552	2.6547005	0	263.68399	18	0	12	1	0	0	3	2	0	0	19	12.957819	8.1293917	8.7027082	3.7996597	0	0.52150291	5.2479277	88	1.8404285	1.6600965	-1.6600965	0.16640382	0.20834148	24.997658	87.038376	15.710309	8.6190128	0	12.949531	0	24.509808	54.091755	0	0	5.6825762	19.249496	2.6406472	0.84139347	0.41557255	0.10792129	0.15860653	0.58442748	0.050685246	214.96692	106.17429	27.57272	40.522251	149.31488	12.949531	1.659	-1.661	1.659	-1.661	0.16636528	0.20830825	0.84139347	0.41557255	0.10792129	0.15860653	0.58442748	0.050685246	214.96692	106.17429	27.57272	40.522251	149.31488	12.949531	0.16636528	0.20830825	14.409972	6.9632001	3.9958377	11.014063	5.2309833	2.9635203	3.2007987	34.871929	17.52607	6.93887	3	0	0	1	8	24.932074	0	0	5.6825762	169.07336	46.321667	0	2.4172001	10.999887	56.840595	0	0	26.618963	35.383869	0	108.07323	0	47.148819	6.8329201	23.862217	44.570946	0	8.0001755	23.839277	105.00145	5.2587838	74.532509	64.110001	0.82754427	255.48917	318.63431	1.50053	3.2169032	-143.44458	-808.99524	2.2216499	-8.6182804	8.6182804	-1.13281	59.569511	11.370033	2.1114352	43.431587	0.000983179	-2.8707728	1.4690768	3.2786374	0.3314673	0.019193323	41.320152	2.9419181	-142.87474	-810.41302	-11.26647	-9.0546904	9.0546904	-1.21503	0.39530113	3144.6069	3.4533556	3.4397194	-128.58551	-787.73639	-9.3360901	-8.57442	8.57442	-1.18056	474.2543	287.81134	186.44295	410.22134	64.032959	477.47903	309.68173	101.3684	167.79729	0.60687137	0.39312863	0.86498177	0.1350182	1.0067996	0.65298665	263.11932	1.0965416	0.005776627	3.1979716	1.9113266	0.24305902	240.46875
0	O=C(OCC)c1[nH0][nH0](c2[nH0][nH0](C)c(C)c2)c(C)c1	71.5	10	0.5	1	5	3.0681438	8.0327129	622	25	10	34	55.954185	1.6457114	16	8	0.22857143	10	35	1	8	0.22857143	24	0	10.967158	8.3618069	5.7739782	3.1118073	0	248.286	18	0	12	0	0	0	4	2	0	0	19	13.284093	9.0080719	8.5240755	3.8281338	0	0.52150291	5.2479277	92	1.9219704	1.4582877	-1.4582877	0.21534841	0.21293467	100.07732	32.012836	0	17.890114	0	0	14.708499	68.49794	0	0	18.842079	0	13.566921	2.503756	0.88519496	0.38571763	0.059942964	0.11480507	0.61428237	0.054862097	237.3203	103.41069	16.070677	30.779177	164.68878	14.708499	1.455	-1.459	1.455	-1.459	0.21580756	0.2131597	0.88519496	0.38571763	0.059942964	0.11480507	0.61428237	0.054862097	237.3203	103.41069	16.070677	30.779177	164.68878	14.708499	0.21580756	0.2131597	14.409972	5.9698215	3.1346939	10.448375	4.2391367	2.1916535	2.4606717	37.792686	24.325312	6.8034754	3	0	0	0	7	32.409	0	0	0	175.80028	48.501472	0	1.75854	0	44.624619	10.999887	20.926258	32.132458	0	0	37.614288	0	132.87523	6.6041498	34.862103	36.879158	0	8.2702427	2.3279202	35.286369	28.671722	132.87523	61.939999	0.7470026	268.09946	332.37634	1.1450599	6.0014515	-139.68959	-849.32343	57.079681	-9.0303497	9.0303497	-0.00028	23.597404	6.6452484	1.4191433	16.419508	0.001089065	-3.4303133	0.83852041	1.8863316	0.65639955	-2.1932926	15.000365	5.2406607	-140.18224	-848.44165	-7.80129	-9.2492104	9.2492104	-0.10383	0.79118329	3397.1648	3.6989818	6.4547024	-125.88171	-827.33569	0.060830001	-9.01968	9.01968	-0.3242	508.0813	368.96793	139.11336	461.61966	46.461617	536.84833	202.9664	229.85457	333.88193	0.72619861	0.27380139	0.90855473	0.091445245	1.0566189	0.39947623	285.34045	0.99582022	0.013830313	4.1193304	1.7054501	0.48444295	249.32812
0	O=C(OCCCC)c1ccc(O)cc1	71.5	10	0.5	1	5	3.0235333	7.262784	350	16	6	28	38.494335	1.3747976	14	7	0.25	6	28	1	7	0.25	21	0	8.1944313	6.9307213	4.6990042	3.7784741	0	194.23	14	0	11	0	0	0	0	3	0	0	14	10.388906	7.6817985	6.736382	4.6734333	0	0.59167278	4.8073549	62	2.1520786	1.2339159	-1.2339159	0.23811293	0.29161802	32.066242	49.002129	0	0	10.324173	14.708499	0	57.720928	27.44899	0	0	0	13.566921	10.271297	0.77280891	0.50675726	0.11081915	0.22719109	0.49324274	0.11637194	166.2383	109.00814	23.838217	48.870888	106.10104	25.032671	1.235	-1.232	1.235	-1.232	0.23805667	0.29220778	0.77280891	0.50675726	0.11081915	0.22719109	0.49324274	0.11637194	166.2383	109.00814	23.838217	48.870888	106.10104	25.032671	0.23805667	0.29220778	12.071428	6.4775085	4.3878117	9.3661032	4.9183984	3.2767985	3.2904449	31.101103	18.178898	5.4898767	2	0	0	1	9	13.566921	0	0	0	148.52643	25.670774	13.566921	2.3491001	25.385227	7.7454643	10.999887	20.926258	27.047791	0	0	70.572739	37.736813	38.569443	5.32973	34.862103	25.385227	0	8.4290028	0	108.30955	28.671722	33.326015	46.529999	0.71571684	215.10918	271.37827	2.9360001	1.3036947	-111.14744	-595.00745	-124.80804	-9.5104599	9.5104599	-0.35687	25.773802	5.4184432	-0.77516699	24.289768	0.007103222	-1.2937799	0.59176582	1.7237949	0.10195681	-6.2570739	25.064936	1.594403	-111.52713	-590.43866	-119.6921	-9.3008699	9.3008699	-0.48162001	0.19018495	1948.0593	3.1669626	1.4004121	-104.10087	-584.49561	-118.8594	-9.5036497	9.5036497	-0.39629	421.2243	279.65045	141.57387	342.03964	79.184662	345.36829	174.41901	138.07658	170.9493	0.66389912	0.33610088	0.81201309	0.18798693	0.81991541	0.4140763	232.69231	0.98797643	0.11291407	3.1793566	1.2659323	1.0683494	196.59375
0	O=[N+]([O-])c1ccccc1C(C#N)C(=O)C	71.5	6	0.5	1	3	2.5306921	7.5534048	348	22	6	23	40.067757	1.7420764	8	5	0.2173913	6	23	2	5	0.2173913	14	1	8.0059233	5.8867512	4.2098618	3.1933756	1	204.185	15	0	10	0	0	0	2	3	0	0	15	11.422285	6.8449349	7.0745859	4.3020949	0	0.56650949	4.9068904	70	2.7184408	1.1793499	-1.1793499	0.23395094	0.2509639	25.051062	47.86301	0	8.458519	0	6.6995511	0	18.747677	36.764713	0	17.742489	0	47.497971	0	0.74046439	0.57824904	0.22745347	0.25953561	0.42175096	0.032082133	154.62747	120.75285	47.497971	54.197521	88.072144	6.6995511	1.181	-1.177	1.181	-1.177	0.23370026	0.25148684	0.74046439	0.57824904	0.22745347	0.25953561	0.42175096	0.032082133	154.62747	120.75285	47.497971	54.197521	88.072144	6.6995511	0.23370026	0.25148684	13.066667	5.915	3.2256	8.5243158	3.7271025	1.9749136	2.1180665	27.540344	11.619656	5.3805742	2	0	0	0	9	31.30941	0	0	0	121.38705	49.089119	0	1.790984	0	12.773228	23.862217	98.596107	3.185575	0	4.4107962	70.572739	0	36.082764	5.21314	30.947832	31.059357	50.935009	24.198118	2.7567475	70.572739	5.6876111	33.326015	86.68	0.80811435	208.825	252.66844	1.125	5.2214966	-119.73051	-633.77661	25.649	-10.70754	10.70754	-1.22442	33.86615	4.1270785	-4.1143036	19.203941	0.021916749	-4.6247497	0.62639201	2.931385	0.6316911	6.9554381	23.318245	5.1558838	-119.99048	-628.74402	38.46357	-10.58118	10.58118	-1.2535	1.041031	1405.2944	2.6234438	5.3395138	-108.80885	-616.8739	15.41694	-10.85734	10.85734	-1.35162	388.2464	172.56201	215.6844	287.53961	100.70678	203.79573	253.86053	43.122391	50.064808	0.44446516	0.55553484	0.7406112	0.25938883	0.52491337	0.6538645	217.28238	1.1100781	0.32686639	2.0942578	1.4797817	1.1973338	183.9375
0	O=C(OC)NN	71.5	4	0.5	1	2	1.8256052	4.7600174	31	4	0	12	21.509775	1.7924813	6	4	0.36363637	0	11	1	4	0.36363637	10	0	3.3938468	1.5	1.3551717	0	1	90.082001	6	0	2	0	0	0	2	2	0	0	5	4.9915638	1.5773503	2.8080604	0	0	0.85240519	3.321928	20	2.8371687	1.0523515	-1.0523515	0.35587206	0.28552008	24.997658	12.796158	17.238026	8.6190128	0	0	19.199511	0	0	0	0	23.956503	3.8753545	2.503756	0.56235635	0.26801565	0.26801565	0.43764365	0.73198432	0.16962799	63.650856	30.335615	30.335615	49.535126	82.850365	19.199511	1.053	-1.051	1.053	-1.051	0.35612535	0.28544244	0.56235635	0.26801565	0.26801565	0.43764365	0.73198432	0.16962799	63.650856	30.335615	30.335615	49.535126	82.850365	19.199511	0.35612535	0.28544244	6	3.2	3	5.03652	2.57372	2.3101876	2.1604321	11.324758	8.1132421	2.016156	2	0	0	2	1	13.566921	0	0	9.4210396	35.658428	21.703266	21.480953	-0.78390002	50.662895	7.3166366	10.999887	0	0	35.383869	0	0	0	23.862217	1.97281	34.862103	0	17.888229	0	32.774666	0	7.3166366	35.383869	64.349998	0.86004472	113.18598	104.74106	-0.94099998	3.6498635	-60.396999	-204.02492	-55.907799	-10.49103	10.49103	1.0061899	9.1249838	3.8482668	0.67251188	5.1785269	0.0000786	-4.1201186	0.19731478	0.21439967	1.2148371	-0.31360313	4.5060148	3.4376626	-60.676376	-204.10266	-59.551208	-10.6595	10.6595	1.36701	0.29688707	277.59912	1.7554564	3.3230128	-53.800365	-195.32768	-56.658138	-9.96947	9.96947	0.94270998	251.97466	197.80583	54.168823	177.69505	74.279594	208.28954	56.931435	143.63701	151.35811	0.78502274	0.21497728	0.70521009	0.29478994	0.82662892	0.22594112	114.49982	1.1063612	0.053379301	2.1358724	0.72995889	0.49347112	81.421875
0	[S+2]([O-])([O-])(OCCCCCCO[S+2]([O-])([O-])c1ccc(C)cc1)c1ccc(C)cc1	71.800003	19	0.47368422	0.89999998	10	3.9988627	9.2540979	2736	39	12	54	84.604156	1.5667436	26	13	0.23636363	12	55	0	13	0.23636363	43	0	17.760422	12.861443	11.94483	7.1427345	0	426.55399	28	0	20	0	0	0	0	6	0	2	29	20.62311	14.208896	13.205144	8.9206867	0	0.38060221	5.8579812	138	1.4999909	2.0287316	-2.0287316	0.14660518	0.1410443	155.69914	34.123089	23.025566	0	0	8.3692026	0	90.932053	34.805252	0	0	64.033043	9.8901939	0	0.80447417	0.47439104	0.17564073	0.19552585	0.52560896	0.019885125	338.58511	199.66054	73.923241	82.292442	221.21701	8.3692026	2.0320001	-2.026	2.0320001	-2.026	0.14616142	0.14116485	0.80447417	0.47439104	0.17564073	0.19552585	0.52560896	0.019885125	338.58511	199.66054	73.923241	82.292442	221.21701	8.3692026	0.14616142	0.14116485	24.271107	11.4075	8.3456793	22.80925	10.694874	7.8110676	8.7122164	63.148617	45.207382	11.209068	6	0	0	0	20	73.923241	0	0	0	305.42206	23.025566	0	3.9746399	0	96.343376	34.257126	41.852516	6.37115	3.1014678	0	141.14548	75.473625	66.652031	10.71016	113.4342	0	3.1014678	6.37115	0	216.61909	41.852516	83.818329	86.739998	0.79363072	420.87756	537.47162	4.566	8.4691267	-226.80702	-1607.2932	-217.185	-10.30427	10.30427	-0.77278	26.764013	5.5084028	-6.5033731	34.942764	0.021486489	-12.974081	0.19275089	3.4206388	1.0184275	-17.322031	41.446136	11.100551	-229.96004	-1588.0309	92.209396	-10.30664	10.30664	-1.6669	1.9564629	17329.344	6.3738828	8.6093702	-212.6828	-1570.0139	-184.18683	-10.24861	10.24861	-0.63010001	744.66956	483.7774	260.89212	611.07666	133.5929	983.03571	528.56744	222.8853	454.46829	0.64965385	0.35034618	0.82060111	0.17939889	1.3200966	0.70980132	452.72186	1.090713	0.025742767	6.3747039	1.6832469	1.0227928	391.07812
0	O=C1Cc2c1ccc1ccccc21	72	7	0.42857143	0.75	4	2.4614966	7.1029301	224	19	10	21	25.219116	1.2009103	8	0	0	11	23	1	0	0	11	0	7.0794568	6.6712084	4.3992648	4.1951408	0	168.19499	13	0	12	0	0	0	0	1	0	0	15	8.8364992	7.8364987	6.3601732	5.7828231	0	0.67461002	4.9068904	74	1.757561	0.67848331	-0.67848331	0.24725576	0.42993015	19.440624	25.592316	0	8.458519	0	0	0	6.6256189	73.529427	0	0	0	13.566921	0	0.9078418	0.63664007	0.092158176	0.092158176	0.36335993	0	133.6465	93.721962	13.566921	13.566921	53.491459	0	0.67699999	-0.67900002	0.67699999	-0.67900002	0.24815361	0.43004417	0.9078418	0.63664007	0.092158176	0.092158176	0.36335993	0	133.6465	93.721962	13.566921	13.566921	53.491459	0	0.24815361	0.43004417	8.3199997	3	1.171875	5.4801068	1.8986447	0.71662498	0.8003673	27.256344	9.7036562	5.1576471	1	0	0	0	11	13.566921	0	0	0	119.49362	8.458519	0	2.5785699	0	5.6876111	0	0	30.233366	18.868406	0	111.00504	0	0	5.1982498	23.862217	0	0	6.37115	5.1459289	124.72751	5.6876111	0	17.07	0.7095989	147.21342	237.02827	2.7590001	3.331511	-85.178261	-441.81039	54.885029	-8.8403797	8.8403797	-0.85258001	46.541004	18.671167	-0.070553117	26.66799	0.000065	-2.1069472	-2.9980502	4.5014944	0.010361838	-0.30166173	26.738543	3.1717556	-85.311768	-440.45834	31.518339	-8.7628803	8.7628803	-0.89736998	0.55342746	1087.6307	2.5429287	2.9941206	-79.638725	-432.0011	40.410488	-8.9438896	8.9438896	-0.91970998	352.50269	194.33267	158.17003	314.22351	38.279182	131.56322	107.39745	36.162636	24.165766	0.55129415	0.44870588	0.89140743	0.1085926	0.37322614	0.30467129	183.25786	0.94029349	0.014176926	2.3171506	1.6560779	0.27589592	178.875
0	Clc1cc(c(Cl)cc1C(Cl)Cl)C(Cl)Cl	72	7	0.42857143	0.75	4	2.5928702	7.3271637	291	21	6	18	27.548876	1.530493	4	2	0.11111111	6	18	0	2	0.11111111	12	0	11.112761	4.309401	5.9845591	2.2320509	0	312.83798	14	0	8	6	0	0	0	0	0	0	14	10.878315	4.878315	6.430428	2.9663265	0	0.59167278	4.8073549	68	2.642576	0.6355949	-0.6355949	0.21094665	0.15631743	13.456573	17.061544	6.5547252	0	0	0	0	24.509808	177.49168	0	0	0	0	0	1	0.84493172	0	0	0.15506826	0	239.07433	202.0015	0	0	37.072842	0	0.63599998	-0.634	0.63599998	-0.634	0.21069182	0.15615141	1	0.84493172	0	0	0.15506826	0	239.07433	202.0015	0	0	37.072842	0	0.21069182	0.15615141	12.071428	4.6799998	2.75	18.20701	7.2813678	4.3802891	9.4694242	29.827171	6.892828	6.3157439	0	0	0	0	14	0	0	0	0	236.22714	0	0	6.1894002	0	0	0	0	6.37115	0	0	42.287582	10.081718	234.89186	6.6258001	0	0	0	16.452868	7.0012131	35.286369	0	234.89186	0	1.1439828	239.07433	273.46393	5.7087202	0.014177447	-144.06075	-635.14764	-22.184719	-9.8890696	9.8890696	-1.10315	30.597954	4.0620198	0.30285966	21.656662	0.000110877	-1.8265654	0.54303932	2.7515969	0.068857267	1.5845253	21.353802	0.010723805	-139.0732	-622.52185	-21.048929	-10.44037	10.44037	-1.79873	0.000917341	3332.2793	3.2637055	0.030232433	-126.18117	-619.22253	-14.95345	-9.4807701	9.4807701	-1.08404	433.62305	63.588566	370.03448	433.62305	0	40.442326	234.60187	306.44592	194.15955	0.1466448	0.85335523	1	0	0.093266092	0.54102719	250.09491	1.3757734	0.081954286	2.4214642	1.3759818	0.69320852	227.39062
0	S=C(N1CCCCC1)c1ccc(OCc2ccccc2)c(OCC)c1	72	14	0.5	1	7	3.5465937	8.9829941	1644	36	12	50	71.857742	1.4371548	25	8	0.15384616	12	52	1	8	0.15384616	39	0	15.557005	13.068549	9.4134111	6.9593778	0	355.50198	25	0	21	0	0	0	1	2	0	1	27	17.484917	14.493353	12.275188	8.7315111	0	0.42433795	5.7548876	124	1.4874269	1.6073525	-1.6073525	0.067801423	0.21300505	81.834671	81.087219	48.301552	0	0	0	0	73.752808	82.230736	0	0	0	0	5.0075121	0.9865467	0.43252227	0.013453297	0.013453297	0.56747776	0	367.20697	160.99106	5.0075121	5.0075121	211.22343	0	1.609	-1.6059999	1.609	-1.6059999	0.067743942	0.21295144	0.9865467	0.43252227	0.013453297	0.013453297	0.56747776	0	367.20697	160.99106	5.0075121	5.0075121	211.22343	0	0.067743942	0.21295144	19.753086	10.364081	5.7362962	16.665066	8.678421	4.7763429	5.785058	59.233826	34.282173	10.610175	1	0	0	0	18	31.384512	0	0	0	292.43494	30.600164	0	4.8641	21.999775	3.8376627	0	57.805416	6.37115	0	0	141.14548	56.605217	109.93116	10.5715	0	25.12409	0	16.858006	0	218.67696	58.518764	78.518044	53.790001	0.70593607	372.21448	503.58951	4.4637399	5.0644341	-176.65501	-1349.9736	-7.9477401	-8.1429996	8.1429996	-0.079810001	84.737381	15.460514	3.4478519	61.096291	0.010059578	-1.4164822	1.5497686	5.9924822	0.11808057	0.62826335	57.648441	4.1099443	-178.56984	-1344.2917	-9.1665096	-8.5721903	8.5721903	-0.18275	0.60130119	7238.5854	4.5123816	5.7823915	-165.10513	-1326.8049	0.79909998	-8.3763599	8.3763599	-0.59344	677.28003	507.08667	170.19339	672.04578	5.2342525	815.90247	273.3306	336.89328	542.57184	0.74871045	0.25128955	0.99227166	0.007728343	1.2046751	0.40357101	402.55859	0.97193933	0.09069863	4.3783484	1.9233581	1.3185927	365.76562
0	Clc1cc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)ccc1F	72	9	0.44444445	0.80000001	5	3.0337141	8.5087709	886	38	6	28	57.249222	2.044615	7	6	0.21428572	6	28	1	6	0.21428572	21	0	10.919944	6.2320509	5.5819802	2.9880338	0	337.62198	21	0	11	1	7	0	1	1	0	0	21	16.637829	6.9307213	9.3035488	3.7550015	0	0.45371634	5.3923173	110	2.8733432	2.0062139	-2.0062139	0.20538978	0.16206731	19.495708	17.315905	9.0208454	8.6190128	12.949531	0	18.091003	55.51239	29.581947	0	71.451813	11.908636	13.566921	0.13689101	0.78833234	0.68058354	0.095693588	0.21166769	0.31941646	0.11597409	210.99762	182.1586	25.612448	56.652981	85.492004	31.040535	2.0079999	-2.0050001	2.0079999	-2.0050001	0.20517929	0.16209476	0.78833234	0.68058354	0.095693588	0.21166769	0.31941646	0.11597409	210.99762	182.1586	25.612448	56.652981	85.492004	31.040535	0.20517929	0.16209476	19.047619	6.2456746	3.8548484	16.28084	5.2940321	3.2465901	4.1043472	32.008553	18.111448	6.0494967	1	0	0	1	17	13.566921	0	0	5.6825762	221.40793	19.649082	0	4.8460999	0	38.788567	23.862217	0	0	0	0	65.551178	0	179.95219	6.1243701	23.862217	104.72079	15.519032	0	33.389122	52.929554	5.2587838	72.474655	29.1	1.1017792	267.6506	306.43344	3.67752	1.6890202	-251.65233	-1342.4449	-368.11093	-9.30583	9.30583	-0.71732002	42.849915	6.3858557	-8.0567436	22.429058	0.000168108	-2.9671075	0.45430738	2.1435761	1.2353376	11.436948	30.485802	2.5929029	-249.14067	-1326.4951	-330.71805	-9.4985504	9.4985504	-1.01835	0.58132988	4226.2988	3.5380561	1.7039703	-228.43498	-1290.3812	-373.8812	-9.3436699	9.3436699	-0.78408003	450.60153	120.05925	330.5423	394.70178	55.899757	241.07898	662.7373	210.48305	421.65833	0.26644215	0.73355782	0.87594414	0.12405585	0.53501588	1.4707835	260.59305	1.4603816	0.090020105	2.9657831	1.3714212	0.88983428	231.1875
0	O=C(OC)C1(C)c2ccccc2N=C1CC	72	7	0.42857143	0.75	4	2.5217855	7.7486525	383	29	6	31	44.87101	1.4474519	15	6	0.1875	6	32	2	6	0.1875	24	0	9.7802181	8.5165081	5.4017205	4.1380105	1	217.26799	16	0	13	0	0	0	1	2	0	0	17	11.759149	9.3449354	7.6404123	5.1312103	0	0.56510133	5.0874629	84	2.2552865	1.1662313	-1.1662313	0.2382798	0.27231586	65.820297	36.557255	0	0	0	14.708499	0	41.912434	55.51239	0	0	0	19.249496	2.503756	0.84567374	0.50442731	0.092071757	0.15432623	0.49557269	0.062254477	199.80237	119.17808	21.753254	36.461754	117.08605	14.708499	1.166	-1.1670001	1.166	-1.1670001	0.23842196	0.27249357	0.84567374	0.50442731	0.092071757	0.15432623	0.49557269	0.062254477	199.80237	119.17808	21.753254	36.461754	117.08605	14.708499	0.23842196	0.27249357	12.456747	4.704	1.8612126	9.3843403	3.4706898	1.3518279	2.0356333	35.585896	20.592106	6.3128982	2	0	0	0	10	19.249496	0	0	0	175.72633	30.611359	0	2.6134	0	10.502212	34.862103	0	3.185575	52.169399	0	70.572739	18.868406	69.408775	6.3196001	34.862103	16.78553	0	3.185575	2.7567475	89.441139	10.502212	102.0359	38.66	0.70709091	236.26413	307.27023	2.6889999	2.3204834	-117.86166	-735.85486	-34.876518	-9.2126102	9.2126102	-0.40202001	42.123371	14.677656	0.088679329	22.33559	0.005597246	0.46411964	-1.1269513	3.3656085	0.22782227	2.8658719	22.246912	2.0529184	-118.19129	-729.68097	-43.06308	-9.1509895	9.1509895	-0.57454997	0.34173751	1597.3562	2.7114589	2.3305273	-109.30542	-721.10571	-45.476219	-9.3717699	9.3717699	-0.50663	434.95023	289.30908	145.64114	397.04596	37.904274	337.33438	169.96321	143.66795	167.37119	0.66515446	0.33484554	0.91285378	0.087146237	0.77557009	0.39076474	253.29181	0.98096311	0.19522963	2.5245357	1.6847475	1.115461	221.48438
0		72.5	7	0.42857143	0.75	4	2.4270782	6.8641462	186	17	6	22	29.668934	1.3485879	10	3	0.13043478	6	23	1	3	0.13043478	16	0	7.1783037	6.3618073	3.9342871	3.1177905	0	162.188	12	0	10	0	0	0	0	2	0	0	13	8.7151785	7.0080719	5.736382	4.0436769	0	0.68129086	4.7004399	64	2.0127058	0.79594964	-0.79594964	0.21074383	0.43676308	57.23444	29.78545	0	8.458519	0	0	0	47.674564	0	0	0	0	13.566921	2.503756	0.89906853	0.40035033	0.10093147	0.10093147	0.59964967	0	143.15297	63.745243	16.070677	16.070677	95.478409	0	0.79699999	-0.79699999	0.79699999	-0.79699999	0.21079047	0.4366374	0.89906853	0.40035033	0.10093147	0.10093147	0.59964967	0	143.15297	63.745243	16.070677	16.070677	95.478409	0	0.21079047	0.4366374	8.5917158	3.0470915	1.2345679	6.3585672	2.1864231	0.86442506	1.1585431	25.871929	13.80607	4.648396	1	0	0	0	8	13.566921	0	0	0	119.11798	19.420795	0	1.74239	10.999887	5.6876111	0	0	33.418941	54.252274	0	35.286369	0	38.569443	4.57655	23.862217	10.999887	0	14.800153	0	54.154774	5.6876111	68.709885	26.299999	0.7223419	159.22365	224.53079	1.789	3.5328817	-89.184525	-446.13486	-10.73607	-9.2454901	9.2454901	-0.29102999	46.349602	24.447517	-0.38851336	21.286112	0.000455889	-3.0944676	-2.4710562	3.45452	0.024245132	-0.36794683	21.674623	3.2637687	-89.464203	-444.41794	-32.996681	-9.1611204	9.1611204	-0.43134001	0.36367369	1033.8099	2.5247071	3.2153416	-83.460915	-437.21622	-24.906349	-9.2971802	9.2971802	-0.33478999	357.93146	253.44022	104.49123	317.17804	40.753403	201.99185	83.27951	148.94899	118.71234	0.70806915	0.29193085	0.8861419	0.11385813	0.56433111	0.23266889	187.44798	0.97575033	0.040038217	2.3438158	1.6331601	0.46898702	166.21875
0	ClCc1c2CCc2c(C)c2CCc21	72.5	6	0.33333334	0.5	4	2.2974224	7.1297936	216	21	6	26	31.086166	1.1956217	13	2	0.071428575	6	28	0	2	0.071428575	22	0	8.6694269	7.5355339	5.5695505	4.767767	1	192.689	13	0	12	1	0	0	0	0	0	0	15	8.9996357	7.9996357	6.3256984	5.6185918	0	0.67461002	4.9068904	76	1.8477308	0.48037878	-0.48037878	0.10022075	0.25059068	66.46254	0	0	0	0	0	0	66.804169	0	29.581947	0	0	0	0	1	0.59187543	0	0	0.40812457	0	162.84865	96.386116	0	0	66.46254	0	0.484	-0.479	0.484	-0.479	0.099173553	0.25052193	1	0.59187543	0	0	0.40812457	0	162.84865	96.386116	0	0	66.46254	0	0.099173553	0.25052193	8.3199997	2.7448015	0.92592591	7.6802454	2.5156	0.84346265	1.4861866	31.968309	14.631691	5.5535436	0	0	0	0	13	0	0	0	0	153.59532	0	0	3.1973	0	0	0	0	19.113449	75.473625	0	0	0	91.658096	5.5756998	0	0	0	19.113449	0	94.657059	0	72.474655	0	0.73096573	162.84865	263.6088	3.2539999	1.8351493	-90.491592	-505.41879	66.955132	-8.9355898	8.9355898	0.2018	37.704796	13.777152	-0.46300113	17.884108	0.005478018	-0.6307534	-0.73046964	1.3788567	0.075399369	5.3896718	18.347109	2.3201528	-89.861542	-502.4437	27.62163	-9.1793699	9.1793699	-0.29275	0.26899743	1316.9236	2.6142783	1.6871043	-84.006783	-495.42969	51.025291	-9.0777903	9.0777903	0.097769998	399.67917	248.33185	151.34732	399.67917	0	120.19261	72.495361	96.984528	47.69725	0.621328	0.37867203	1	0	0.30072275	0.18138389	221.84045	0.94368654	0.097184531	2.0964415	2.0152326	0.65355372	204.1875
0	BrCCc1ccc(cc1)CCBr	72.5	9	0.44444445	0.80000001	5	2.8314564	6.8046589	224	13	6	24	31.800268	1.3250113	12	4	0.16666667	6	24	0	4	0.16666667	18	0	10.06575	6.1378284	6.3059344	3.5284741	1	292.01401	12	2	10	0	0	0	0	0	0	0	12	8.8115549	6.8115549	5.8637033	4.4494896	0	0.65002245	4.5849624	52	2.1362631	0.54527533	-0.54527533	0.11377261	0.16767018	51.613052	17.061544	0	0	0	0	0	21.819706	136.26932	0	0	0	0	0	1	0.69715339	0	0	0.30284661	0	226.76361	158.08902	0	0	68.674599	0	0.546	-0.54400003	0.546	-0.54400003	0.11355311	0.16727941	1	0.69715339	0	0	0.30284661	0	226.76361	158.08902	0	0	68.674599	0	0.11355311	0.16727941	10.083333	5.6122451	3.515625	12.312102	6.9821405	4.4380212	7.1637354	31.701515	15.698484	6.0404439	0	0	0	0	12	0	0	0	0	218.22208	0	0	3.5613401	0	0	0	37.475868	6.37115	37.736813	0	70.572739	0	91.908188	6.1437998	0	0	0	6.37115	0	108.30955	37.475868	91.908188	0	1.0261884	226.76361	284.56177	3.9460001	0.047095649	-93.354637	-447.76175	6.0853701	-9.43258	9.43258	0.088710003	25.012392	4.0145221	-0.077403694	22.622412	0.000714673	-0.96045232	0.18746039	2.3089557	2.6659927	-4.1216731	22.699816	0.044068128	-92.992706	-444.89798	7.1619501	-9.5838804	9.5838804	-0.26604	0.002346811	5998.5571	4.5323305	0.020322401	-90.078545	-442.28519	12.17012	-9.5619001	9.5619001	-0.33111	446.15176	184.42789	261.72388	446.15176	0	100.69763	142.37779	77.29599	41.680161	0.41337478	0.58662522	1	0	0.22570263	0.31912413	244.63239	1.291383	0.029171698	3.0049505	1.2410847	0.51323724	226.125
0	O=C1C=CC(=O)C2C3C=CC(C3)C12	72.5	5	0.40000001	0.66666669	3	2.1961002	7.1360421	207	19	0	23	30.768896	1.3377781	10	0	0	0	25	4	0	0	21	0	7.1424055	6.3259091	4.7127786	4.3045306	1	174.19899	13	0	11	0	0	0	0	2	0	0	15	8.9996357	6.9996357	6.2708569	5.1161566	0	0.67461002	4.9068904	76	1.9046139	0.84638721	-0.84638721	0.18962675	0.34539914	25.592316	17.061544	0	16.917038	0	0	0	33.211121	24.509808	0	0	0	27.133842	0	0.81212592	0.58753246	0.18787409	0.18787409	0.41246754	0	117.29182	84.854774	27.133842	27.133842	59.5709	0	0.84399998	-0.847	0.84399998	-0.847	0.18957347	0.34474617	0.81212592	0.58753246	0.18787409	0.18787409	0.41246754	0	117.29182	84.854774	27.133842	27.133842	59.5709	0	0.18957347	0.34474617	8.3199997	2.7448015	1.0380623	6.2501683	2.0076458	0.74215907	0.96524036	27.631929	12.84807	4.8090024	2	0	0	0	9	27.133842	0	0	0	87.876633	16.917038	0	1.1327	0	11.375222	47.724434	0	17.643185	0	0	70.572739	18.868406	0	4.6870999	47.724434	0	17.643185	0	0	89.441139	11.375222	0	34.139999	0.75253463	144.42567	231.48303	-0.146	1.0429046	-94.735306	-516.99939	-5.6202502	-10.07157	10.07157	-0.96157002	213.89203	147.24017	-1.6754972	49.379158	0.095237039	-6.4245696	1.3432783	21.26572	0.076573536	-5.1893425	51.006218	1.2924616	-94.641144	-514.87231	163.66911	-8.8956499	8.8956499	-0.93256998	0.11579302	910.71246	2.2864821	0.25053743	-88.569778	-505.39966	-5.8382301	-10.1636	10.1636	-0.91223001	348.45233	194.1618	154.29051	278.24515	70.207184	163.87256	130.68407	39.871288	33.188496	0.557212	0.44278803	0.79851711	0.20148289	0.47028691	0.37504146	182.69357	1.0322903	0.24063493	1.9032044	1.3527217	0.93360847	168.75
0	O=C1OC(Cc2ccccc12)C1CCCCC1	72.5	9	0.44444445	0.80000001	5	2.8853006	7.8777628	500	26	6	35	43.862896	1.2532256	18	1	0.027027028	6	37	1	1	0.027027028	30	0	10.023239	9.2067423	6.6329322	5.9889817	0	230.30699	17	0	15	0	0	0	0	2	0	0	19	11.664926	9.957819	8.3433371	6.9494896	0	0.56150466	5.2479277	90	1.6355618	1.0955303	-1.0955303	0.26868004	0.28068927	66.359871	26.231859	0	0	0	14.708499	0	31.86607	62.868652	0	0	0	13.566921	2.503756	0.85887951	0.50803548	0.073683001	0.14112051	0.49196452	0.067437507	187.32645	110.8054	16.070677	30.779177	107.30023	14.708499	1.1	-1.097	1.1	-1.097	0.26727274	0.28076571	0.85887951	0.50803548	0.073683001	0.14112051	0.49196452	0.067437507	187.32645	110.8054	16.070677	30.779177	107.30023	14.708499	0.26727274	0.28076571	12.055402	5.3254437	2.5599999	9.8168802	4.2766194	2.0330954	2.4695919	40.006275	22.551725	6.7738705	1	0	0	0	14	13.566921	0	0	0	173.16908	17.212255	0	3.3483701	0	7.7454643	17.468536	0	34.644161	18.868406	0	70.572739	94.342026	0	6.5924501	34.862103	0	4.4107962	12.839799	0	183.78317	7.7454643	0	26.299999	0.69206858	218.10562	332.78061	4.0190001	4.7467294	-121.86178	-791.95618	-84.07972	-9.9293098	9.9293098	-0.48376	46.50943	10.181462	1.1336532	35.382534	0.023061844	-1.7763745	0.4315255	3.2722147	0.037073698	-2.7813687	34.248878	4.5172625	-122.18533	-783.03271	-71.948441	-9.8434	9.8434	-0.65144002	0.75589764	2460.7766	3.2687564	4.4346647	-114.60162	-778.09412	-77.047188	-10.02162	10.02162	-0.57393003	454.39459	310.00089	141.32721	402.32776	52.066837	341.00098	155.03595	168.67368	185.96503	0.68222833	0.31102306	0.8854149	0.11458507	0.75045121	0.34119231	261.85764	0.96111423	0.046954852	3.2625618	1.4497547	0.70696676	239.625
0	N#CC1(C)c2ccccc2N=C1C	72.5	6	0.5	1	3	2.2794807	7.1350412	214	22	6	23	30.768896	1.3377781	10	3	0.125	6	24	1	3	0.125	16	1	7.7038283	6.809401	4.2481709	3.5773504	1	170.215	13	0	11	0	0	0	2	0	0	0	14	9.4746914	7.7675848	6.1816874	4.6580839	0	0.64772749	4.8073549	70	2.2069788	0.72307187	-0.72307187	0.16436899	0.35198274	34.500408	44.0606	0	0	0	0	0	49.750259	36.764713	0	17.742489	0	5.6825762	0	0.96985388	0.58323306	0.030146126	0.030146126	0.41676697	0	182.81847	109.94003	5.6825762	5.6825762	78.561005	0	0.72399998	-0.72299999	0.72399998	-0.72299999	0.16436464	0.3526971	0.96985388	0.58323306	0.030146126	0.030146126	0.41676697	0	182.81847	109.94003	5.6825762	5.6825762	78.561005	0	0.16436464	0.3526971	9.5510206	3.2925169	1.3333334	6.3616672	2.1096282	0.82630974	1.0323656	28.22793	12.91207	5.1929746	2	0	0	0	9	23.425066	0	0	0	144.55893	13.399102	0	2.573884	0	2.7567475	0	47.661102	3.185575	16.78553	0	70.572739	0	69.408775	5.2175999	0	47.844887	0	19.787321	2.7567475	70.572739	2.7567475	66.652031	36.150002	0.6875357	188.50104	247.57259	1.933	2.5476973	-84.908295	-468.80231	83.581253	-9.3700304	9.3700304	-0.55189002	34.924553	12.9943	-0.012075971	16.966578	0.006369472	0.39482868	-1.2341654	2.5841854	0.05829927	3.6072879	16.978653	2.5078018	-85.019089	-467.22903	69.588989	-9.34268	9.34268	-0.73536998	0.4445022	991.89233	2.4139783	2.8342996	-77.198318	-456.15414	72.8106	-9.61127	9.61127	-0.71607	367.17603	197.35295	169.82306	351.20483	15.971176	142.88354	122.78207	27.5299	20.101469	0.5374887	0.4625113	0.95650268	0.043497328	0.38914183	0.33439568	200.91907	0.9275232	0.13873938	2.300801	1.4640311	0.8569963	183.51562
0	O=C(OC(CCC(=O)c1ccccc1)c1ccccc1)C	72.5	11	0.45454547	0.83333331	6	3.2660942	8.4932213	1008	27	12	39	51.258499	1.3143204	18	8	0.2	12	40	2	8	0.2	26	0	11.989811	10.765066	6.9699187	6.1218438	1	282.33899	21	0	18	0	0	0	0	3	0	0	22	15.07914	12.372033	10.164703	8.1935062	0	0.46827638	5.4594316	100	1.7974753	1.4810075	-1.4810075	0.17528737	0.20752496	59.515232	51.824173	0	8.458519	0	14.708499	0	10.909853	122.54904	0	0	0	27.133842	2.503756	0.85098904	0.54803389	0.099587724	0.14901096	0.45196608	0.049423236	253.25682	163.0965	29.637598	44.346096	134.50642	14.708499	1.4809999	-1.479	1.4809999	-1.479	0.17555706	0.20757268	0.85098904	0.54803389	0.099587724	0.14901096	0.45196608	0.049423236	253.25682	163.0965	29.637598	44.346096	134.50642	14.708499	0.17555706	0.20757268	17.355371	9.2091837	5.9504132	12.388686	6.4530191	4.1103358	3.8068776	46.088272	23.509726	8.3917751	2	0	0	0	16	27.133842	0	0	0	231.98598	25.670774	0	4.0493999	0	13.433075	34.862103	0	30.233366	0	0	176.43184	44.20546	33.326015	8.1066504	58.724319	0	0	12.839799	0	214.16866	13.433075	33.326015	43.369999	0.69983256	297.60291	403.43793	3.967	5.7400942	-152.33936	-1036.2244	-71.872917	-9.7904396	9.7904396	-0.37766001	55.001129	11.086617	-1.6550705	40.258842	0.030176843	-1.9553242	0.90230262	4.1667585	0.37064189	-1.443572	41.913914	5.5786047	-152.69545	-1024.4297	-58.052589	-9.6285801	9.6285801	-0.49298999	0.98995531	3587.1924	3.5644448	5.3604097	-142.69144	-1020.0889	-75.255211	-9.8718996	9.8718996	-0.45697001	526.81769	309.83069	216.987	447.40762	79.410088	458.85925	320.92377	92.843689	137.93549	0.58811748	0.41188252	0.84926456	0.15073541	0.87100196	0.60917425	323.25723	0.97843271	0.12972036	2.9222481	2.1483161	1.0524977	288.5625
0	O=C1Cc2c1c(C)c(C)cc2C	73	5	0.40000001	0.66666669	3	2.2133	6.8933167	176	18	6	24	28.965803	1.2069085	12	3	0.12	6	25	1	3	0.12	18	0	7.6927052	7.2844572	4.2385812	4.0344572	0	160.216	12	0	11	0	0	0	0	1	0	0	13	8.878315	7.878315	5.6090608	5.0317106	0	0.68129086	4.7004399	66	2.1334465	0.62027115	-0.62027115	0.27084622	0.47026452	57.829098	4.2653861	0	8.458519	0	0	0	65.077194	12.254904	0	0	0	13.566921	0	0.91596931	0.56300944	0.084030665	0.084030665	0.43699053	0	147.8851	90.899017	13.566921	13.566921	70.553001	0	0.62199998	-0.62	0.62199998	-0.62	0.27009645	0.47096774	0.91596931	0.56300944	0.084030665	0.084030665	0.43699053	0	147.8851	90.899017	13.566921	13.566921	70.553001	0	0.27009645	0.47096774	8.5917158	2.75	1.1479592	6.3585672	1.9732467	0.803783	1.0455852	28.163515	14.076484	4.899334	1	0	0	0	10	13.566921	0	0	0	130.88504	8.458519	0	2.35063	0	5.6876111	0	0	39.790092	18.868406	0	17.643185	0	99.978043	4.8687501	23.862217	0	0	15.927875	0	36.511589	5.6876111	99.978043	17.07	0.672333	161.45203	238.29858	2.464	3.13463	-82.065987	-439.33649	12.62919	-9.2785997	9.2785997	-0.28478	39.650547	19.373173	-0.52882022	19.96365	0.000102647	-1.8633212	-2.5364027	3.4217536	0.6758697	-0.57173079	20.49247	2.8179832	-82.295914	-437.39676	-7.71172	-9.4597597	9.4597597	-0.47169	0.56064296	933.36517	2.4136422	2.826154	-77.239151	-431.09415	-5.1141601	-9.3464003	9.3464003	-0.34365001	366.25922	240.02991	126.22932	333.90201	32.357193	149.2986	78.262177	113.80059	71.036423	0.65535527	0.34464476	0.91165495	0.088345066	0.40763098	0.21367975	197.36873	0.89780438	0.054763947	2.2019835	1.8373978	0.51530153	178.45312
0	O=C(Cc1ccccc1)c1ccc(OC)c(OC)c1	73	11	0.45454547	0.83333331	6	3.2052441	8.183238	756	27	12	35	46.77002	1.3362862	16	7	0.19444445	12	36	1	7	0.19444445	23	0	11.050653	9.8259087	6.0346932	4.6058245	0	256.30099	19	0	16	0	0	0	0	3	0	0	20	13.664926	11.250712	9.2407131	6.432653	0	0.5023343	5.321928	92	1.8100687	1.41913	-1.41913	0.11803862	0.24334706	69.435936	59.715405	16.917038	8.458519	0	0	0	38.973251	61.274521	0	0	0	13.566921	5.0075121	0.93204868	0.4346903	0.067951322	0.067951322	0.5653097	0	254.77467	118.8222	18.574432	18.574432	154.5269	0	1.42	-1.418	1.42	-1.418	0.11830986	0.24330042	0.93204868	0.4346903	0.067951322	0.067951322	0.5653097	0	254.77467	118.8222	18.574432	18.574432	154.5269	0	0.11830986	0.24330042	15.39	7.6952662	4.2314048	11.162408	5.4727874	2.9632921	3.2152362	41.234688	22.281313	7.5520701	1	0	0	0	13	13.566921	0	0	0	218.01039	30.38307	0	3.1291699	21.999775	5.6876111	0	0	30.233366	89.636139	0	141.14548	0	10.486856	7.4022498	23.862217	21.999775	0	16.858006	0	160.01389	5.6876111	70.767738	35.529999	0.70400345	273.34912	364.06213	3.2077401	2.8517115	-140.00899	-865.53748	-58.450459	-9.0619097	9.0619097	-0.35262999	70.929558	13.775662	2.0012486	47.470779	0.031439643	-4.0629778	1.487721	3.8934672	0.22150409	4.2704864	45.469532	2.2137358	-140.37773	-857.12415	-60.338219	-9.0048399	9.0048399	-0.43346	0.26399469	3912.9248	3.9072895	2.6465666	-131.04111	-850.48242	-58.699829	-9.1720896	9.1720896	-0.40395999	512.64893	353.33871	159.31021	479.30017	33.348759	501.74097	225.90189	194.0285	275.83908	0.68924111	0.31075889	0.93494815	0.065051846	0.97872239	0.44065613	294.51956	0.99922413	0.053905588	4.032516	1.4492368	0.93625242	256.5
0	Fc1ccc(O)c([N+](=O)[O-])c1	73	5	0.40000001	0.66666669	3	2.2397416	6.6242061	148	14	6	15	30.338696	2.0225797	4	2	0.13333334	6	15	1	2	0.13333334	8	0	5.3209391	3.2320509	2.739378	1.7380339	0	157.09999	11	0	6	0	1	0	1	3	0	0	11	8.4307213	3.8533711	5.1090608	2.4663265	0	0.68403846	4.4594316	52	2.5185201	1.1221316	-1.1221316	0.27017525	0.31569985	0	29.079096	9.0208454	8.458519	10.324173	0	6.6995511	24.509808	0	0	0	11.908636	33.931049	7.7675405	0.5015431	0.55128765	0.378317	0.49845687	0.44871232	0.12013986	71.068268	78.117035	53.607224	70.630951	63.582184	17.023724	1.124	-1.122	1.124	-1.122	0.26957294	0.31550801	0.5015431	0.55128765	0.378317	0.49845687	0.44871232	0.12013986	71.068268	78.117035	53.607224	70.630951	63.582184	17.023724	0.26957294	0.31550801	9.090909	3.5999999	2.2145329	6.3158407	2.3982153	1.4201926	1.3769768	17.290173	6.8318281	3.4637687	1	0	0	1	6	0	0	0	0	72.382996	49.089119	13.566921	1.7108001	25.385227	7.0856161	0	50.935009	0	0	0	62.050571	0	22.960289	3.5366199	7.0856161	40.345341	50.935009	5.2434282	11.877766	52.929554	0	0	66.050003	0.95538425	141.69922	164.43645	1.721	5.4178433	-107.23523	-432.79309	-56.843948	-9.8978996	9.8978996	-0.93475002	27.741953	3.4210503	-0.68260765	15.650871	0.053114139	-8.7365122	0.38198525	1.0495597	0.34907499	7.1853728	16.333479	5.4587693	-107.23435	-432.30148	-56.21537	-9.8477898	9.8477898	-1.16383	1.2633162	818.64069	2.2827511	5.4384971	-97.691826	-417.69925	-69.994682	-10.09336	10.09336	-1.06779	302.25363	128.90393	173.34969	135.23865	167.01497	144.88802	194.49835	44.445755	49.610332	0.42647606	0.57352394	0.44743437	0.55256563	0.47935909	0.64349389	149.11928	1.2538221	0.052607086	1.7556909	1.539245	0.4026894	125.29688
0	ClCc1ccc(OCc2ccccc2)c(OC)c1	73	11	0.45454547	0.83333331	6	3.1935105	8.0186787	669	24	12	33	47.258289	1.4320693	15	6	0.17647059	12	34	0	6	0.17647059	22	0	10.983406	9.0330153	6.2627797	4.3558245	1	262.73599	18	0	15	1	0	0	0	2	0	0	19	12.794683	10.380469	8.8300295	6.0993195	0	0.52150291	5.2479277	86	1.7419525	1.2607316	-1.2607316	0.084443666	0.27391398	44.540951	70.401314	16.917038	0	0	0	0	28.926888	73.529427	29.581947	0	0	0	5.0075121	0.98137814	0.50964367	0.018621858	0.018621858	0.49035633	0	263.89755	137.04578	5.0075121	5.0075121	131.8593	0	1.262	-1.2589999	1.262	-1.2589999	0.083993658	0.27402702	0.98137814	0.50964367	0.018621858	0.018621858	0.49035633	0	263.89755	137.04578	5.0075121	5.0075121	131.8593	0	0.083993658	0.27402702	14.409972	7.5555553	4.2666669	11.826138	6.1234283	3.4259112	4.0231395	40.185894	20.650105	7.5105386	0	0	0	0	14	0	0	0	0	236.30359	21.924551	0	4.5458002	21.999775	0	0	0	6.37115	35.383869	0	141.14548	0	89.745193	7.3734999	0	21.999775	0	16.858006	0	181.25517	0	74.532509	18.459999	0.74133331	268.90506	354.41006	4.1187401	2.9396594	-136.18964	-816.94507	-36.127178	-8.8523798	8.8523798	0.047040001	63.030415	12.427097	2.3245502	41.610176	0.037363645	-2.7695835	0.69276381	3.5709372	0.074571952	4.6920767	39.285625	3.3565962	-135.65353	-808.94067	-42.125301	-8.8725004	8.8725004	-0.33103999	0.54713333	3954.9805	3.8798273	2.5690475	-126.24036	-801.33691	-29.59223	-8.9516401	8.9516401	-0.054439999	506.22076	300.11133	206.10945	495.90204	10.318742	378.74048	259.49182	94.001854	119.24867	0.59284669	0.40715331	0.97961611	0.020383876	0.74817252	0.51260602	292.43234	1.017617	0.07731612	3.53263	1.4593902	0.98227513	258.1875
0	BrC(c1ccccc1)C(=O)C(=O)Cc1ccccc1	73	11	0.45454547	0.83333331	6	3.2095311	8.1844721	760	26	12	32	45.894283	1.4341964	13	5	0.15151516	12	33	2	5	0.15151516	19	0	11.838417	9.0579596	6.8979659	5.3558245	1	317.18201	19	1	16	0	0	0	0	2	0	0	20	13.664926	10.664926	9.1815405	7.4494896	0	0.5023343	5.321928	92	1.7830285	1.316475	-1.316475	0.16413838	0.21922292	17.232086	46.919247	0	0	16.917038	0	0	4.4170794	166.17389	0	0	0	27.133842	0	0.8419944	0.70921683	0.097326063	0.1580056	0.2907832	0.060679529	234.74229	197.72481	27.133842	44.05088	81.068367	16.917038	1.317	-1.314	1.317	-1.314	0.16400911	0.21993911	0.8419944	0.70921683	0.097326063	0.1580056	0.2907832	0.060679529	234.74229	197.72481	27.133842	44.05088	81.068367	16.917038	0.16400911	0.21993911	15.39	7.6952662	4.5	12.166417	5.9978871	3.4687698	3.8406737	41.482307	17.41769	8.0398932	2	0	0	0	15	27.133842	0	0	0	224.18758	16.917038	0	3.5989699	0	11.375222	47.724434	0	6.37115	18.868406	0	176.43184	4.2803254	45.954094	7.8381	47.724434	0	0	10.651476	0	195.30025	11.375222	45.954094	34.139999	0.85056883	278.79318	372.90573	3.9449999	1.8527186	-139.64334	-839.49762	-6.4191599	-9.5721502	9.5721502	-0.76275998	47.658844	2.2167211	1.2096288	36.909641	0.04439871	-1.7933905	0.5882594	3.3871162	0.83297807	4.5127082	35.700012	2.1892765	-139.62555	-833.21729	-8.7139397	-9.4758196	9.4758196	-0.70188999	0.18794174	4251.0044	3.6609306	1.9534729	-131.64111	-827.52588	-13.96532	-9.67593	9.67593	-0.90303999	520.16949	246.22794	273.94156	475.30301	44.866493	324.2822	359.95923	27.713631	35.677029	0.47336096	0.52663904	0.91374642	0.086253606	0.62341636	0.69200367	303.7933	1.1802807	0.10576601	3.5593038	1.5082413	1.1575456	268.73438
0	Brc1ccc(OC)c2c1CC2=O	73.5	6	0.5	1	3	2.3230491	6.8814173	182	17	6	19	30.529814	1.6068323	7	2	0.1	6	20	1	2	0.1	13	0	8.1422653	5.3618073	4.4162674	2.6177905	0	227.05699	12	1	9	0	0	0	0	2	0	0	13	8.7151785	6.0080719	5.736382	3.4663265	0	0.68129086	4.7004399	64	2.0682592	0.77676481	-0.77676481	0.21919122	0.44698814	44.481949	31.99399	0	8.458519	0	0	0	70.343193	0	0	0	0	13.566921	2.503756	0.90621048	0.50431699	0.093789518	0.093789518	0.49568301	0	155.27765	86.413872	16.070677	16.070677	84.934456	0	0.77600002	-0.77700001	0.77600002	-0.77700001	0.21907216	0.44658944	0.90621048	0.50431699	0.093789518	0.093789518	0.49568301	0	155.27765	86.413872	16.070677	16.070677	84.934456	0	0.21907216	0.44658944	8.5917158	3.0470915	1.2345679	7.9249611	2.7883258	1.1226727	1.8414477	25.161551	11.816449	4.9341283	1	0	0	0	8	13.566921	0	0	0	133.37805	19.420795	0	2.2697699	10.999887	5.6876111	0	0	30.233366	54.252274	0	38.341473	0	51.197521	4.94525	23.862217	10.999887	0	11.614578	3.0551045	54.154774	5.6876111	81.337959	26.299999	0.99112934	171.34833	229.08917	2.289	3.5718794	-97.151001	-446.77625	2.3800399	-9.4300003	9.4300003	-0.56708997	44.642345	25.415117	0.56195801	19.608892	0.0000523	-4.1111193	-2.886337	2.8003688	0.01572427	-0.29574823	19.046934	3.3938525	-97.140511	-446.14343	-23.467331	-9.3638296	9.3638296	-0.63818997	0.75011748	1651.8004	2.6971889	3.068604	-91.625145	-438.88754	-6.7049799	-9.5151596	9.5151596	-0.59838998	370.80554	201.23483	169.57071	327.48221	43.323334	156.15823	131.75644	31.664118	24.401785	0.54269642	0.45730361	0.88316429	0.11683572	0.42113239	0.35532489	196.66151	1.2906694	0.032929081	2.273175	1.5862236	0.41249883	175.92188
0	O=C(O)C1Cc2ccccc21	73.5	6	0.5	1	3	2.3752093	6.5962768	150	13	6	19	26.181297	1.3779631	8	2	0.1	6	20	1	2	0.1	13	0	5.9493198	5.0938582	3.5942333	3.1665022	0	148.161	11	0	9	0	0	0	0	2	0	0	12	7.8449349	5.8449349	5.2876935	4.1329932	0	0.71860999	4.5849624	58	1.9361223	0.91917419	-0.91917419	0.29090151	0.35989326	12.796158	17.061544	0	0	10.324173	14.708499	0	13.118393	49.019615	0	0	0	13.566921	7.7675405	0.66488737	0.60328674	0.15419212	0.3351126	0.39671326	0.18092048	91.995712	83.472473	21.334461	46.367134	54.890373	25.032671	0.91799998	-0.917	0.91799998	-0.917	0.29084969	0.36095965	0.66488737	0.60328674	0.15419212	0.3351126	0.39671326	0.18092048	91.995712	83.472473	21.334461	46.367134	54.890373	25.032671	0.29084969	0.36095965	7.6388888	2.8027682	1.2098299	5.4812407	1.9360536	0.80746067	0.96472508	22.778343	9.7036562	4.1615872	2	0	0	2	8	0	0	0	0	85.668091	14.708499	27.133842	1.41087	0	7.7454643	23.862217	25.385227	6.37115	18.868406	4.4107962	70.572739	0	0	4.0522799	23.862217	0	25.385227	10.781946	0	89.441139	7.7454643	0	37.299999	0.74842983	138.36284	197.96245	1.434	4.29423	-82.470543	-385.37036	-27.08741	-9.6722498	9.6722498	0.02788	25.488539	7.348217	-0.63737887	15.03271	0.005349842	-4.5100112	-0.61324245	1.8791103	0.15180698	1.836393	15.67009	4.2471652	-82.707809	-384.17236	-43.03289	-9.5810299	9.5810299	-0.14481001	0.66974002	802.92651	2.3279355	4.1080761	-77.008789	-377.2493	-36.798512	-9.7378902	9.7378902	-0.048980001	329.53323	179.74141	149.79181	234.24141	95.291801	165.00262	137.35909	29.94961	27.643534	0.54544246	0.45455754	0.71082795	0.28917208	0.50071621	0.41682926	170.17348	0.99489075	0.10476464	2.0714519	1.4296327	0.67047441	148.92188
0	Brc1cc(C)c(Br)cc1C	73.5	5	0.40000001	0.66666669	3	2.1110144	6.3436699	111	13	6	18	25.058651	1.3921472	8	2	0.11111111	6	18	0	2	0.11111111	12	0	9.0826225	5.1547008	4.6186614	2.6547005	0	263.95999	10	2	8	0	0	0	0	0	0	0	10	7.7236147	5.7236147	4.6090608	3.4543605	0	0.72192812	4.321928	48	2.5164964	0.3352302	-0.3352302	0.18840526	0.1491829	30.096731	8.5307722	0	0	0	0	0	66.422241	87.249695	0	0	0	0	0	1	0.79912835	0	0	0.20087163	0	192.29944	153.67194	0	0	38.627502	0	0.336	-0.336	0.336	-0.336	0.1875	0.14880952	1	0.79912835	0	0	0.20087163	0	192.29944	153.67194	0	0	38.627502	0	0.1875	0.14880952	8.1000004	2.9387755	1.75	10.307292	3.8450606	2.3417828	3.9632163	25.514343	11.325656	5.0749383	0	0	0	0	10	0	0	0	0	186.60509	0	0	3.97504	0	0	0	0	6.37115	0	0	41.396576	0	158.56021	5.2764001	0	0	0	6.37115	6.110209	35.286369	0	158.56021	0	1.119882	192.29944	235.70341	4.1680002	0.020712316	-79.838966	-345.99704	20.0166	-9.3945103	9.3945103	-0.28334001	26.243324	2.8039954	-0.22462864	21.089502	0	-0.24141131	0.3174879	2.1903572	2.4385366	-0.15801935	21.314131	0.019104972	-79.425613	-345.43582	15.94759	-9.5945396	9.5945396	-0.54720002	2.22000000E-17	2165.6733	2.8643589	0.025514701	-77.110344	-342.28281	22.39831	-9.5518303	9.5518303	-0.26458001	374.51892	133.39128	241.12766	374.51892	0	44.819469	81.01889	107.73637	36.199421	0.35616699	0.64383304	1	0	0.1196721	0.21632789	201.4964	1.4317688	0.032607019	2.3247488	1.394341	0.41978946	184.35938
0	ClCCCOc1ccc(cc1)C=CC(=O)c1ccccc1	73.5	15	0.46666667	0.875	8	3.6310186	8.425787	1166	26	12	38	52.875729	1.3914665	17	7	0.17948718	12	39	2	8	0.20512821	25	0	12.422564	10.472174	7.3914413	5.8927345	1	300.785	21	0	18	1	0	0	0	2	0	0	22	14.916003	12.208896	10.292025	8.0993195	0	0.46827638	5.4594316	98	1.56095	1.3146009	-1.3146009	0.14154699	0.2621749	30.282604	78.859833	0	8.458519	0	0	0	47.674564	98.03923	29.581947	0	0	13.566921	2.503756	0.94798583	0.61937422	0.052014157	0.052014157	0.38062581	0	292.8967	191.36642	16.070677	16.070677	117.60095	0	1.314	-1.314	1.314	-1.314	0.14155251	0.26255709	0.94798583	0.61937422	0.052014157	0.052014157	0.38062581	0	292.8967	191.36642	16.070677	16.070677	117.60095	0	0.14155251	0.26255709	17.355371	9.9039783	6.328125	13.43143	7.559032	4.77845	4.8346958	46.79948	21.878519	8.7831793	1	0	0	0	17	13.566921	0	0	0	263.87915	19.420795	0	4.5904002	10.999887	5.6876111	0	40.109695	30.233366	0	0	176.43184	36.511589	44.392071	8.7080498	23.862217	10.999887	0	11.614578	0	195.30025	63.440491	39.148643	26.299999	0.72950584	308.96738	412.31332	5.0170002	3.5668321	-154.0249	-951.56586	-20.030661	-8.8826799	8.8826799	-0.45273	64.975708	12.27158	-0.012907173	42.942455	0.083977029	-2.4559255	0.99271441	3.0388577	0.16315661	5.6461244	42.955364	3.9524851	-153.48639	-940.86652	-23.03924	-8.8688097	8.8688097	-0.40009999	0.90815192	7637.4404	5.0390172	3.3611679	-142.97673	-934.73761	-14.94196	-8.9909697	8.9909697	-0.51266998	583.5177	321.59015	261.92755	560.94769	22.570005	422.56946	344.17282	59.662601	78.39666	0.5511232	0.4488768	0.96132076	0.038679212	0.72417593	0.58982408	335.51984	1.0084467	0.041812666	4.7064395	1.4112211	0.96237963	298.26562
0	O=[N+]([O-])c1ccccc1NN=C(C(=O)OCC)C(=O)C	73.5	10	0.5	1	5	3.1587744	8.3592472	862	28	6	33	58.975212	1.7871276	13	9	0.27272728	6	33	4	10	0.30303031	23	0	10.952176	7.5165076	5.7214732	3.534457	0	279.25198	20	0	12	0	0	0	3	5	0	0	20	15.120955	8.4222851	9.4684334	4.6009536	0	0.4689956	5.321928	92	2.5331035	1.9275905	-1.9275905	0.16443688	0.16105431	56.594898	44.571644	6.6995511	23.777084	0	6.6995511	14.708499	31.002581	24.509808	0	13.296394	0	61.064888	2.503756	0.70228392	0.46378466	0.2227129	0.29771605	0.53621536	0.075003155	200.45197	132.37743	63.568645	84.9767	153.05122	21.408051	1.927	-1.926	1.927	-1.926	0.16450441	0.16095535	0.70228392	0.46378466	0.2227129	0.29771605	0.53621536	0.075003155	200.45197	132.37743	63.568645	84.9767	153.05122	21.408051	0.16450441	0.16095535	18.049999	9.1065092	5.7315297	12.960002	6.4142303	3.9805398	4.1564217	37.098309	19.95969	6.9959378	3	0	0	1	8	36.554882	0	0	9.4210396	148.13739	79.700478	0	1.5148	0	41.163666	58.724319	71.861267	0	16.663008	0	70.572739	0	72.165527	7.1468101	65.809937	16.663008	50.935009	0	23.401724	70.572739	37.116081	66.652031	113.58	0.82792097	285.42865	337.29306	1.6670001	6.4919868	-170.58148	-1027.6785	-49.324162	-9.3635302	9.3635302	-1.33398	59.671989	13.379632	1.6994565	36.99572	0.068079606	-5.7606444	1.2877386	2.7401407	3.4643452	5.2006774	35.296265	6.0871453	-171.10367	-1023.8826	-46.458061	-9.8969097	9.8969097	-0.89775002	1.412515	3524.2793	3.5525241	6.2193332	-154.93904	-1003.7334	-64.892853	-9.22297	9.22297	-1.3914	508.83035	286.32935	199.88071	379.9967	128.83365	551.75665	384.97021	86.448639	166.78641	0.56272066	0.39282387	0.7468043	0.2531957	1.0843626	0.75657874	289.31702	1.1257324	0.048116855	3.3699315	2.0258999	0.73921317	248.0625
0	O=C(C)CCc1ccc2CCC(N(c2c1)C(=O)c1ccccc1)C	73.5	12	0.5	1	6	3.3137574	8.8881235	1330	38	12	47	62.785084	1.3358529	23	7	0.14285715	12	49	2	7	0.14285715	35	0	14.28829	13.02458	8.5586367	7.4449763	1	321.41998	24	0	21	0	0	0	1	2	0	0	26	17.104084	14.526733	11.558551	9.4038506	0	0.43739632	5.7004399	124	1.6631783	1.4934975	-1.4934975	0.17350896	0.20431341	80.470772	38.388474	8.458519	0	0	12.949531	0	104.78108	61.274521	0	0	0	27.133842	0	0.87979436	0.57935387	0.081371397	0.12020562	0.42064616	0.038834214	293.37338	193.18945	27.133842	40.083374	140.26729	12.949531	1.497	-1.493	1.497	-1.493	0.17301269	0.20428666	0.87979436	0.57935387	0.081371397	0.12020562	0.42064616	0.038834214	293.37338	193.18945	27.133842	40.083374	140.26729	12.949531	0.17301269	0.20428666	18.781065	8.5895061	4.6011772	14.031412	6.329597	3.3571327	3.7005491	55.00024	29.039761	9.705678	2	0	0	0	18	27.133842	0	0	0	261.84399	28.107601	0	4.18964	3.1243138	10.946395	27.844185	0	33.418941	37.736813	0	141.14548	37.736813	69.408775	9.64785	47.724434	0	3.1243138	13.538693	2.7567475	216.61909	10.946395	66.652031	37.380001	0.68376923	333.45673	470.07089	3.9319999	5.1511188	-167.07336	-1257.1187	-30.18594	-8.7242298	8.7242298	-0.070220001	79.266052	7.4260588	-1.468508	52.908695	0.20202018	-2.096411	1.4454242	6.9606729	1.8574623	10.323185	54.377201	4.3098221	-167.44681	-1244.7847	-25.7526	-8.9630499	8.9630499	-0.20904	0.84137362	5578.7139	4.1661086	5.0160108	-155.78036	-1235.3109	-44.486698	-8.6913099	8.6913099	-0.23113	594.84808	366.19479	228.65327	535.96179	58.886265	548.1936	341.37933	137.5415	206.81425	0.6156106	0.38438937	0.90100622	0.098993786	0.92156911	0.57389337	365.16348	0.96685839	0.080453232	3.9258711	1.9897287	1.1135451	332.4375
0	O=C([nH0]1c2ccccc2c(C)c1C)C	73.5	6	0.5	1	3	2.3684244	7.3542361	266	23	9	27	37.256695	1.3798777	13	4	0.14285715	10	28	1	4	0.14285715	17	0	8.6648626	7.809401	4.7022948	3.8273504	0	187.24199	14	0	12	0	0	0	1	1	0	0	15	10.292529	8.7151785	6.6258979	5.0485473	0	0.61744827	4.9068904	74	2.1970358	0.85007787	-0.85007787	0.2693035	0.33447301	66.044243	23.761095	0	0	12.949531	0	0	51.958797	36.764713	0	0	0	13.566921	0	0.87068003	0.49886748	0.066165477	0.12931997	0.50113255	0.063154489	178.52885	102.29043	13.566921	26.516451	102.75487	12.949531	0.84799999	-0.85000002	0.84799999	-0.85000002	0.27004716	0.33411765	0.87068003	0.49886748	0.066165477	0.12931997	0.50113255	0.063154489	178.52885	102.29043	13.566921	26.516451	102.75487	12.949531	0.27004716	0.33411765	10.515555	3.8677685	1.648283	7.3285823	2.6123157	1.0866603	1.3674693	31.69031	17.149691	5.7386231	1	0	0	0	9	13.566921	0	0	0	155.8764	26.348633	0	2.9182401	0	7.1578765	0	0	29.804539	0	0	75.289841	0	99.978043	5.7712498	23.862217	1.8990928	0	5.9423227	4.7171016	70.572739	5.2587838	99.978043	22	0.68155175	205.0453	274.72894	2.6589999	3.3192754	-97.210793	-566.40253	11.27707	-8.44909	8.44909	-0.15242	36.483692	6.1475992	-2.4343176	22.436041	0.068219118	-0.99042833	-0.038212437	3.8699222	0.064170204	4.0001245	24.870359	2.4656208	-97.451714	-563.57379	-6.76721	-8.4809999	8.4809999	-0.12181	0.55560392	1246.1106	2.5797443	3.0370777	-90.113876	-553.28174	-14.62182	-8.5049601	8.5049601	-0.27950999	386.13058	252.45747	133.67311	350.2963	35.834297	214.08394	113.62214	118.78436	100.4618	0.65381372	0.34618628	0.9071964	0.092803568	0.55443406	0.29425833	217.36719	0.92658222	0.042061333	2.3882742	1.943	0.48980778	202.07812
0	O=COCC1C(=O)C2(C)CCC1C2(C)C	74	7	0.42857143	0.75	4	2.5893347	7.5242748	331	27	0	33	43.63192	1.3221793	18	6	0.17647059	0	34	2	6	0.17647059	32	0	9.5781164	8.3533716	5.5449376	4.5807338	0	210.27299	15	0	12	0	0	0	0	3	0	0	16	11.267585	8.5604782	6.948524	4.6640668	0	0.59002918	5	84	2.1879265	1.1824523	-1.1824523	0.2106975	0.26801807	63.980789	23.482065	12.723906	0	24.754864	0	0	17.402626	56.243034	0	0	0	27.133842	2.503756	0.76167166	0.45255038	0.12986138	0.23832835	0.54744965	0.10846698	173.83241	103.28326	29.637598	54.39246	124.94163	24.754864	1.183	-1.182	1.183	-1.182	0.21048182	0.26818952	0.76167166	0.45255038	0.12986138	0.23832835	0.54744965	0.10846698	173.83241	103.28326	29.637598	54.39246	124.94163	24.754864	0.21048182	0.26818952	11.484375	3.5	1.3254437	10.10025	3.0479052	1.1449467	2.0523071	35.528275	23.509726	5.6915717	2	0	0	0	11	27.133842	0	0	0	174.62634	10.962276	0	1.8008	0	5.6876111	80.927391	20.926258	8.8215923	0	0	0	37.736813	99.978043	5.5124998	58.724319	0	8.8215923	0	0	37.736813	26.613869	122.18112	43.369999	0.71944016	228.22488	292.27307	1.6289999	3.1103089	-119.07153	-747.1228	-122.15978	-10.36886	10.36886	0.62559003	315.66196	209.46973	0.72481561	55.961445	0.14974676	-3.659853	-3.8994865	41.181747	0.084210873	13.504603	55.095467	2.6828473	-119.49259	-736.72455	-99.2864	-10.66584	10.66584	0.45950001	0.5155437	1583.1465	2.7439032	2.7378271	-111.93162	-735.33887	-132.94736	-10.53813	10.53813	0.59174001	413.88156	272.76404	141.11752	305.33075	108.5508	322.67984	166.80092	131.6465	155.87894	0.65903884	0.34096113	0.73772496	0.26227504	0.779643	0.40301606	240.77956	0.96407133	0.33142471	2.1956556	1.4272839	1.264028	218.10938
0	Nc1ccccc1CCCCc1ccccc1N	74	11	0.45454547	0.83333331	6	3.2714078	7.9938922	721	23	12	38	46.982685	1.2363864	20	7	0.17948718	12	39	0	7	0.17948718	27	0	10.60193	9.4472294	6.4391575	5.8618073	0	240.34999	18	0	16	0	0	0	2	0	0	0	19	12.794683	10.794683	8.7708569	7.6161566	0	0.52150291	5.2479277	86	1.5782768	1.2587308	-1.2587308	0.098455109	0.2399534	47.52219	34.123089	34.476051	0	0	0	0	63.73214	73.529427	0	0	0	0	13.302238	0.95012003	0.56457514	0.049879942	0.049879942	0.43542483	0	253.38289	150.5638	13.302238	13.302238	116.12133	0	1.258	-1.258	1.258	-1.258	0.098569155	0.24006359	0.95012003	0.56457514	0.049879942	0.049879942	0.43542483	0	253.38289	150.5638	13.302238	13.302238	116.12133	0	0.098569155	0.24006359	14.409972	7.5555553	4.5659928	10.856484	5.589323	3.3322506	3.3711331	43.695862	20.54414	7.6402202	0	0	0	2	14	0	0	0	35.484978	194.11902	13.399102	0	3.4163401	65.794373	0	0	0	6.37115	37.736813	0	141.14548	37.736813	5.513495	7.8350801	0	0	0	6.37115	5.513495	282.41348	0	0	52.040001	0.6480127	266.68512	370.90323	3.5780001	1.6401954	-118.75166	-778.77698	19.923861	-8.4275103	8.4275103	0.56239003	62.774261	10.156357	-0.69605762	36.038307	0.002294892	0.071582906	-0.10986923	4.4324708	0.052701306	12.2547	36.734364	2.7384255	-118.95778	-773.53302	36.474659	-8.6741505	8.6741505	0.1869	0.094781071	4126.7222	4.1436262	1.0989782	-109.66013	-763.11548	25.279751	-8.5447502	8.5447502	0.36825001	519.19727	339.66672	179.53056	500.43832	18.75897	427.30075	225.84944	160.13617	201.45131	0.65421516	0.34578484	0.96386927	0.036130719	0.82300264	0.43499735	300.03888	0.90864193	0.033229534	3.899107	1.5244012	0.71076703	264.51562
0	BrCC(OC(=O)C)C1OC(=O)C(OC)=C1OC	74	8	0.5	1	4	2.7979169	7.908762	503	25	0	30	50.371944	1.6790649	13	9	0.30000001	0	30	3	9	0.30000001	27	0	11.275258	6.8618073	5.931633	2.0302567	1	309.112	17	1	10	0	0	0	0	6	0	0	17	12.999636	7.1712084	8.0444422	2.3189318	0	0.52255934	5.0874629	80	2.7464054	1.9039029	-1.9039029	0.16806358	0.18210913	98.814903	34.123089	18.268377	8.458519	0	14.708499	14.708499	0	43.624847	0	0	0	29.637598	7.5112681	0.75332785	0.29932198	0.13766202	0.24667217	0.70067799	0.10901015	203.28973	80.773712	37.148865	66.565865	189.08189	29.416998	1.903	-1.904	1.903	-1.904	0.16815555	0.18224789	0.75332785	0.29932198	0.13766202	0.24667217	0.70067799	0.10901015	203.28973	80.773712	37.148865	66.565865	189.08189	29.416998	0.16815555	0.18224789	15.058824	6.8052931	3.4844444	14.836842	6.6984568	3.4270961	5.8461142	34.13031	25.081692	6.2216043	2	0	0	0	7	27.133842	0	0	0	177.11935	56.34906	0	0.7428	0	15.490929	104.66129	18.737934	0	81.254593	0	0	0	79.280106	6.0272002	91.723984	0	0	23.424154	0	0	34.228863	150.04785	71.059998	0.98953575	269.85559	312.38083	1.0697401	5.9534221	-161.93625	-930.73242	-207.41724	-9.2551098	9.2551098	-0.26581001	37.981125	20.980644	2.9597516	19.964808	0.004002064	-1.2707011	0.55028301	1.542926	0.23654298	-5.0615382	17.005056	5.8005247	-162.31422	-919.93085	-207.5493	-9.3754997	9.3754997	-0.49006	0.63461316	2708.9514	2.9603474	5.7470784	-151.77182	-916.44458	-206.94452	-9.3883305	9.3883305	-0.44896999	473.0097	329.8974	143.1123	387.2876	85.722115	627.79474	272.48581	186.78511	355.30893	0.69744319	0.30255678	0.81877303	0.18122695	1.3272344	0.57606816	274.86905	1.2945405	0.14364171	2.801774	1.5642053	1.061875	238.78125
0	O=C(OCC1(C)CCC(C)C1(C)C)c1ccc(N)cc1	74	11	0.45454547	0.83333331	6	3.2045288	8.3281174	850	33	6	45	59.550117	1.3233359	25	9	0.19565217	6	46	1	9	0.19565217	39	0	12.901918	11.508072	7.2883463	6.3027477	0	275.392	20	0	17	0	0	0	1	2	0	0	21	14.966255	12.259149	9.2606554	7.1977072	0	0.48464775	5.3923173	106	1.8586258	1.4505415	-1.4505415	0.20256388	0.21431267	81.419655	40.54361	17.238026	0	0	14.708499	0	66.422241	74.990707	0	0	0	13.566921	9.1548758	0.88231117	0.51607472	0.071442187	0.11768885	0.48392525	0.046246666	280.61423	164.13475	22.721796	37.430294	153.90979	14.708499	1.454	-1.449	1.454	-1.449	0.20220083	0.21463078	0.88231117	0.51607472	0.071442187	0.11768885	0.48392525	0.046246666	280.61423	164.13475	22.721796	37.430294	153.90979	14.708499	0.20220083	0.21463078	16.371881	6.0117188	3.2766211	13.777123	5.0100121	2.7112906	3.4511778	49.293823	29.544174	8.111145	1	0	0	1	15	13.566921	0	0	17.742489	238.96033	23.911806	0	3.888	32.897186	7.7454643	10.999887	20.926258	31.458588	0	0	70.572739	37.736813	136.06081	8.1422901	34.862103	0	4.4107962	3.185575	2.7567475	141.20674	28.671722	133.30406	52.32	0.67134982	318.04453	410.20639	4.3920002	3.5395992	-146.13535	-1066.5161	-93.5942	-8.8347502	8.8347502	-0.14497	82.620804	14.766409	-1.3345695	40.285912	0.001447129	0.084415987	0.46941489	6.6511354	0.081258595	20.446489	41.62048	3.0749278	-146.54431	-1052.7428	-55.468819	-9.1310701	9.1310701	-0.44977999	0.17912206	3965.1829	3.7945123	2.8841262	-136.61688	-1048.1569	-90.014137	-8.9013996	8.9013996	-0.34654999	526.61078	356.98294	169.62782	478.3736	48.237171	519.05322	245.79071	187.35513	273.26251	0.67788768	0.32211232	0.90840071	0.091599286	0.98564869	0.46674076	330.35132	0.93521637	0.10877355	3.6976829	1.4387084	1.2195266	294.46875
0	O=C(OC(COc1ccc(cc1)C=CC(=O)c1ccccc1)COc1ccc(cc1)C(=O)C=Cc1ccccc1)c1ccc(OC)cc1	74	26	0.5	1	13	4.4476438	10.871977	11272	69	30	82	109.03441	1.329688	34	17	0.19767442	30	86	5	19	0.22093023	51	0	26.360409	23.50267	15.323503	12.673332	1	638.716	48	0	41	0	0	0	0	7	0	0	52	33.555622	27.727194	23.461861	17.981462	0	0.26537687	6.7004399	240	1.0205132	3.4078393	-3.4078393	0.086332202	0.10209164	31.623276	200.30127	4.9049287	16.917038	0	14.708499	0	151.47592	171.56865	0	0	0	40.700764	10.015024	0.8981272	0.58198601	0.07897006	0.10187281	0.41801399	0.022902751	576.79108	373.76038	50.715786	65.424286	268.45502	14.708499	3.4059999	-3.408	3.4059999	-3.408	0.086318262	0.10211267	0.8981272	0.58198601	0.07897006	0.10187281	0.41801399	0.022902751	576.79108	373.76038	50.715786	65.424286	268.45502	14.708499	0.086318262	0.10211267	39.213017	21.507786	13.494898	27.420359	14.916666	9.3062553	8.5212574	100.44496	47.707039	18.706989	3	0	0	0	35	40.700764	0	0	0	510.29745	67.016121	0	8.1708002	32.999664	19.120686	17.468536	41.852516	87.514526	35.383869	0	423.43643	35.286369	15.730285	18.568451	82.58654	32.999664	0	38.126808	0	423.43643	96.259575	35.383869	88.129997	0.71615767	642.21539	891.86499	8.8894796	4.5756407	-345.01587	-3040.0911	-90.648537	-9.0273199	9.0273199	-0.68358999	166.05922	29.127468	-1.2057137	112.53113	0.10988654	-5.1469817	2.9989562	8.2913561	0.74721545	13.000415	113.73685	4.1610513	-345.73749	-3009.5974	-87.091766	-9.0788298	9.0788298	-0.47749999	0.38971427	39394.004	7.8534622	4.1261048	-322.31564	-3001.5813	-86.492622	-9.1382999	9.1382999	-0.70771003	1123.3647	622.61365	500.7511	1026.5864	96.778259	2120.6221	1706.5597	121.86253	414.06229	0.55423999	0.44576004	0.91384965	0.086150348	1.8877413	1.5191501	693.16223	1.0033091	0.025999282	6.8630433	4.305954	1.1066172	636.60938
0	O=C(C)CC(=O)c1c(C)c(C)c(C)c(C)c1C	74.400002	8	0.5	1	4	2.7645199	7.9074397	486	29	6	37	45.707855	1.2353474	20	9	0.24324325	6	37	2	9	0.24324325	29	0	11.523603	10.707107	5.865355	5.4571066	1	232.323	17	0	15	0	0	0	0	2	0	0	17	13.325909	11.325909	7.7686319	6.6139317	0	0.52255934	5.0874629	84	2.8400013	0.99416834	-0.99416834	0.1717446	0.29899114	87.516258	8.701313	8.458519	8.458519	0	0	0	123.52876	0	0	0	0	27.133842	0	0.89714128	0.57113039	0.10285871	0.10285871	0.42886961	0	236.66338	150.6626	27.133842	27.133842	113.13461	0	0.99900001	-0.99599999	0.99900001	-0.99599999	0.17117117	0.29819277	0.89714128	0.57113039	0.10285871	0.10285871	0.42886961	0	236.66338	150.6626	27.133842	27.133842	113.13461	0	0.17117117	0.29819277	15.058824	5.7600002	3.0625	11.552552	4.3393188	2.2738726	2.9488358	41.339859	23.78014	7.0288582	2	0	0	0	13	27.133842	0	0	0	205.51044	16.917038	0	3.3905001	0	11.375222	23.862217	0	42.975666	0	0	0	18.868406	199.95609	6.9755502	47.724434	0	0	19.113449	0	18.868406	11.375222	199.95609	34.139999	0.66171885	263.79721	351.09018	2.8800001	3.4521661	-123.03759	-814.20691	-79.544678	-9.0881004	9.0881004	0.12043	52.979206	3.3652761	-2.6907985	33.044651	0.08344876	-1.3612775	0.65137315	5.517056	0.094421983	10.3174	35.735451	2.9258015	-123.40068	-804.61267	-64.92276	-9.3621302	9.3621302	-0.31562001	0.64699	2243.8418	3.1077783	3.3247588	-115.96007	-801.95959	-92.298424	-9.1877003	9.1877003	0.025909999	460.66287	288.49692	172.16595	411.44968	49.213196	288.2084	171.47729	116.33096	116.73112	0.62626475	0.37373525	0.89316875	0.10683126	0.62563848	0.37224033	282.26089	0.92709017	0.062088273	2.9326437	1.9548761	0.73074204	250.59375
0	O=C1CCC(c2ccccc2)c2ccccc12	74.5	8	0.5	1	4	2.7800088	7.8959751	482	27	12	31	36.277115	1.1702296	14	1	0.030303031	12	33	1	1	0.030303031	20	0	9.5959644	9.1877165	6.0313101	5.8271856	0	222.28699	17	0	16	0	0	0	0	1	0	0	19	11.664926	10.664926	8.3601732	7.7828231	0	0.56150466	5.2479277	90	1.712339	0.92815703	-0.92815703	0.17612563	0.31465626	32.236782	38.388474	0	8.458519	0	0	0	13.118393	110.29414	0	0	0	13.566921	0	0.93720853	0.63397855	0.062791437	0.062791437	0.36602145	0	202.49631	136.97945	13.566921	13.566921	79.083778	0	0.92900002	-0.926	0.92900002	-0.926	0.17545748	0.31533477	0.93720853	0.63397855	0.062791437	0.062791437	0.36602145	0	202.49631	136.97945	13.566921	13.566921	79.083778	0	0.17545748	0.31533477	12.055402	5.3254437	2.4197531	8.3852787	3.6115484	1.6079842	1.7814023	38.297104	16.262897	6.9670429	1	0	0	0	15	13.566921	0	0	0	182.7276	8.458519	0	3.7950001	0	5.6876111	0	0	33.418941	0	4.4107962	158.78867	37.736813	0	6.8291502	23.862217	0	0	13.967521	0	196.52547	5.6876111	0	17.07	0.67596638	216.06323	328.84329	3.714	3.1968749	-111.06257	-707.45245	7.1774802	-9.5493002	9.5493002	-0.32223001	46.642338	2.8316367	0.14026105	40.497429	0.10009868	-1.5349312	0.78622025	4.3327346	0.04648307	-1.9057829	40.357166	3.0050919	-111.221	-702.61725	12.03095	-9.4236803	9.4236803	-0.46022999	0.5200628	2016.9537	3.0122495	3.0151515	-104.27059	-694.53815	6.5404801	-9.6736298	9.6736298	-0.40413001	440.27097	265.48965	174.78133	409.78268	30.488279	246.63988	161.84752	90.708305	84.792358	0.60301417	0.39698583	0.93075109	0.069248892	0.56020015	0.36760888	251.80341	0.92928129	0.14782232	2.6245337	1.7397578	1.0090719	239.20312
0	O1C(=Cc2ccccc2C11OCCO1)c1ccccc1C	74.5	9	0.44444445	0.80000001	5	2.9205871	8.5245819	829	36	12	37	48.936237	1.322601	16	2	0.050000001	12	40	1	2	0.050000001	27	0	11.835111	10.610366	7.1258979	5.7320509	0	280.323	21	0	18	0	0	0	0	3	0	0	24	14.286246	12.164926	10.284424	7.815515	0	0.49641782	5.5849624	118	1.5656531	1.4992344	-1.4992344	0.21336207	0.21352591	17.213238	93.811127	0	0	0	0	7.3585243	35.419662	98.03923	0	0	0	2.503756	5.0075121	0.94266582	0.54354542	0.028961558	0.057334173	0.45645458	0.028372616	244.48325	140.97015	7.5112681	14.869793	118.38289	7.3585243	1.497	-1.498	1.497	-1.498	0.21376085	0.21361816	0.94266582	0.54354542	0.028961558	0.057334173	0.45645458	0.028372616	244.48325	140.97015	7.5112681	14.869793	118.38289	7.3585243	0.21376085	0.21361816	14.583333	5.8938775	2.592	11.005604	4.3803024	1.9037544	2.2956131	44.754688	23.239311	8.0514307	2	0	0	0	17	5.0075121	0	0	0	231.99454	10.962276	0	3.99192	0	0	32.999664	41.852516	12.7423	0	0	146.3889	17.643185	33.326015	8.0276003	32.999664	0	0	12.7423	5.2434282	141.14548	59.495701	33.326015	27.690001	0.72116381	259.35306	388.7092	4.5999999	0.729168	-151.12764	-1050.3353	-57.311932	-8.5988798	8.5988798	-0.17207	61.333408	7.7736669	-1.4034286	40.410213	0.035763945	-2.9806314	0.24699576	4.3819265	0.050854456	8.4848423	41.813644	0.53516448	-151.48535	-1042.1727	-67.86795	-8.55585	8.55585	-0.30757999	0.23334308	3021.7271	3.2832069	0.8260569	-141.33075	-1034.0214	-58.811779	-8.6690598	8.6690598	-0.26139	511.71793	322.26608	189.45186	492.27237	19.445553	482.43231	283.79889	132.81421	198.63342	0.6297729	0.37022713	0.96199948	0.038000528	0.94277	0.55460024	300.62903	1.0022162	0.17202254	3.0429525	1.9025917	1.2620828	279.70312
0	Clc1ccc2oc(CCC(=O)C)c(c2c1)c1oc(C)cc1	74.5	9	0.44444445	0.80000001	5	3.0269096	8.5168753	888	30	14	36	53.272186	1.4797829	15	6	0.15789473	15	38	1	6	0.15789473	22	0	12.659603	10.300965	7.1933918	5.6058245	1	302.75699	21	0	17	1	0	0	0	3	0	0	23	14.982763	11.568549	10.041714	7.2540202	0	0.48250595	5.523562	112	1.7238977	1.4374259	-1.4374259	0.096733026	0.31991383	66.784775	23.535469	42.292599	0	0	0	0	98.769875	29.581947	0	0	0	13.566921	5.0075121	0.93355334	0.5256018	0.06644664	0.06644664	0.4743982	0	260.96466	146.92625	18.574432	18.574432	132.61284	0	1.4400001	-1.437	1.4400001	-1.437	0.096527778	0.32011133	0.93355334	0.5256018	0.06644664	0.06644664	0.4743982	0	260.96466	146.92625	18.574432	18.574432	132.61284	0	0.096527778	0.32011133	15.879017	6.6299357	3.5045972	12.13147	4.9917092	2.6090777	2.8836558	44.507896	21.608105	8.3523493	1	0	0	0	13	13.566921	0	0	0	207.99513	47.30011	0	5.2024899	0	5.6876111	23.862217	0	10.897642	37.883099	0	107.7601	18.868406	105.80067	8.3004999	42.876907	0	0	10.897642	19.544178	125.95274	5.6876111	105.80067	43.349998	0.77520442	279.53909	390.55118	3.5610001	1.4200778	-161.12692	-1034.5867	-34.61227	-8.4693003	8.4693003	-0.61338001	21.060154	4.2183404	-5.1943421	14.162243	0.038945738	-3.6306317	-0.037173372	1.6905226	0.19899443	0.98727542	19.356585	1.6390259	-160.69348	-1027.6912	-68.94899	-8.6060305	8.6060305	-0.77732998	0.63297206	4275.2251	3.7577891	1.6096437	-149.23987	-1016.9361	-56.73864	-8.5455599	8.5455599	-0.65805	535.46576	299.16223	236.3035	500.45239	35.013351	430.79364	339.56815	62.858742	91.225494	0.55869538	0.44130462	0.93461138	0.06538859	0.80452138	0.63415474	320.07446	1.064757	0.042361915	2.9993849	2.4656696	0.61733371	284.34375
0	CC=1c2ccccc2CC=1c1ccccc1	74.5	8	0.5	1	4	2.7729602	7.7047305	415	24	12	30	29.903749	0.99679166	14	2	0.0625	12	32	1	2	0.0625	19	0	9.4032593	9.4032593	5.6951408	5.6951408	0	206.28799	16	0	16	0	0	0	0	0	0	0	18	10.957819	10.957819	7.8601732	7.8601732	0	0.58587331	5.1699252	86	1.6830692	0.71368867	-0.71368867	0.087377995	0.086484239	21.326929	38.388474	0	0	0	0	0	38.491688	110.29414	0	0	0	0	0	1	0.71359688	0	0	0.28640312	0	208.50124	148.78583	0	0	59.715405	0	0.71399999	-0.71200001	0.71399999	-0.71200001	0.086834736	0.087078653	1	0.71359688	0	0	0.28640312	0	208.50124	148.78583	0	0	59.715405	0	0.086834736	0.087078653	11.111111	4.704	2.0799999	7.6025982	3.1284554	1.3539428	1.4865243	37.495102	15.304898	6.7719474	0	0	0	0	16	0	0	0	0	198.53609	0	0	4.1733699	0	0	0	0	9.5567245	18.868406	0	165.15981	0	33.326015	6.9075999	0	0	0	9.5567245	6.37115	177.65706	0	33.326015	0	0.64111835	208.50124	321.76276	5.1915998	0.21633539	-97.136963	-609.49512	63.69334	-8.2990704	8.2990704	-0.47183001	55.65519	17.427969	0.13384859	35.74638	0.000145881	0.43749455	0.090473823	4.1608353	4.0563245	-1.7706145	35.61253	0.21646246	-97.23217	-605.92737	61.372929	-8.3436699	8.3436699	-0.61342001	0.019047327	2070.9475	3.1684551	0.14343292	-91.515732	-598.46631	57.498989	-8.45259	8.45259	-0.57835001	435.03818	232.00403	203.03416	435.03818	0	165.65088	144.56033	28.96986	21.090548	0.53329575	0.46670422	1	0	0.38077319	0.33229342	244.18604	0.88104314	0.01120029	3.1018569	1.717393	0.32827395	234.14062
0	O=Cc1ccc(N(C)C)cc1	74.5	7	0.42857143	0.75	4	2.5410447	6.5738969	162	13	6	22	31.524424	1.4329283	11	4	0.18181819	6	22	1	4	0.18181819	15	0	6.7422132	5.8867512	3.4637785	2.1100423	1	149.19299	11	0	9	0	0	0	1	1	0	0	11	8.2675848	6.6902347	5.236382	3.0412414	0	0.68403846	4.4594316	50	2.2785854	0.77869415	-0.77869415	0.19288667	0.37973827	34.500408	17.061544	4.2653861	18.504883	0	0	0	70.987183	24.509808	0	0	0	13.566921	0	0.92602396	0.59469038	0.073976047	0.073976047	0.40530965	0	169.82921	109.06391	13.566921	13.566921	74.332222	0	0.77399999	-0.778	0.77399999	-0.778	0.19379845	0.38046274	0.92602396	0.59469038	0.073976047	0.073976047	0.40530965	0	169.82921	109.06391	13.566921	13.566921	74.332222	0	0.19379845	0.38046274	9.090909	4.1326532	2.5	6.5231295	2.8546913	1.6685418	1.6928656	25.076723	14.963277	4.5602221	1	0	0	0	8	13.566921	0	0	0	155.29991	6.6995511	0	1.5651	3.1243138	0	20.14522	0	27.047791	65.794373	0	70.572739	0	2.7567475	4.6156502	23.862217	0	3.1243138	3.185575	2.7567475	70.572739	0	85.939598	20.309999	0.67435151	183.39613	221.2392	1.748	5.1210713	-79.368309	-392.00232	-0.97785997	-8.4081697	8.4081697	-0.1036	39.838799	8.8164148	0.17960174	26.026514	0.000213261	-2.1168902	0.80707639	1.9178084	0.039621916	2.2707708	25.846912	4.5368023	-79.568062	-389.36011	1.15628	-8.6177902	8.6177902	-0.23395	0.51138484	1042.5703	2.6434948	4.1963363	-73.344879	-381.35562	-11.92073	-8.5754404	8.5754404	-0.31707999	350.25598	216.68352	133.57248	316.49564	33.760372	167.71304	103.91939	83.111031	63.793648	0.61864328	0.38135675	0.90361232	0.096387699	0.47882989	0.29669553	189.58904	0.91855234	0.022384703	2.5496016	1.4378556	0.38145909	162.42188
0	BrC(Br)=Cc1ccccc1	74.5	6	0.5	1	3	2.4245358	6.2958374	126	9	6	16	22.490225	1.4056391	6	1	0.0625	6	16	1	2	0.125	9	0	8.392024	4.4641018	4.4519949	2.4880338	0	261.944	10	2	8	0	0	0	0	0	0	0	10	7.3973413	5.3973413	4.7876935	3.6329932	0	0.72192812	4.321928	44	2.176122	0.43504989	-0.43504989	0.14701946	0.14187576	0	27.888191	0	0	0	0	0	101.71314	61.274521	0	0	0	0	0	1	0.85389358	0	0	0.14610644	0	190.87585	162.98766	0	0	27.888191	0	0.435	-0.435	0.435	-0.435	0.14712644	0.14252874	1	0.85389358	0	0	0.14610644	0	190.87585	162.98766	0	0	27.888191	0	0.14712644	0.14252874	8.1000004	4	3.1111112	9.5308962	4.7971139	3.7891924	4.5720797	24.180758	9.1392422	5.0628572	0	0	0	0	10	0	0	0	0	186.60509	0	0	3.7748001	0	0	0	0	3.185575	2.924634	0	88.215919	17.643185	91.908188	5.2273002	0	0	0	6.110209	0	88.215919	17.643185	91.908188	0	1.1398697	190.87585	229.80171	4.3543601	1.7881968	-78.604416	-322.08801	46.7234	-9.7647305	9.7647305	-0.00951	24.620604	1.5816921	0.0753759	16.095743	0.00014797	-0.2340336	-0.38252625	1.6046749	0.006097097	5.7208714	16.020369	1.8493072	-78.146248	-321.43625	42.971149	-9.6050396	9.6050396	-0.088509999	0.19238803	1743.0045	2.5795565	1.3120922	-75.710571	-316.83603	59.624222	-9.8354101	9.8354101	-0.63261998	371.72922	123.0673	248.66191	371.72922	0	53.534275	108.16793	125.5946	54.633652	0.33106709	0.66893291	1	0	0.14401418	0.29098582	199.57486	1.4748321	0.11173193	2.1756899	1.2378185	0.7272532	177.60938
0	S=C(N1CCOCC1)C(=O)c1ccccc1	74.5	9	0.44444445	0.80000001	5	2.9087234	7.6952562	448	22	6	29	47.756184	1.6467649	13	3	0.1	6	30	2	3	0.1	22	0	9.7036333	7.2151785	5.6605926	3.4106836	0	235.30699	16	0	12	0	0	0	1	2	0	1	17	11.380469	8.0960121	7.7876935	4.4831634	0	0.56510133	5.0874629	78	1.8478674	1.2259599	-1.2259599	0.15677702	0.30769208	54.330345	68.291061	31.384512	8.458519	0	0	0	0	61.274521	0	0	0	13.566921	2.503756	0.93298566	0.32252747	0.067014307	0.067014307	0.67747253	0	223.73895	77.3452	16.070677	16.070677	162.46443	0	1.223	-1.226	1.223	-1.226	0.156991	0.30750409	0.93298566	0.32252747	0.067014307	0.067014307	0.67747253	0	223.73895	77.3452	16.070677	16.070677	162.46443	0	0.156991	0.30750409	12.456747	6.0743804	3.25	10.474344	5.0442286	2.6735811	3.3021867	35.392307	20.20569	6.6395183	3	0	0	0	10	47.455189	0	0	0	165.96698	17.134132	0	1.3009	0	9.5252733	10.999887	78.731674	27.047791	0	0	88.215919	0	45.192028	6.5763502	34.862103	3.1243138	0	3.185575	0	88.215919	85.132637	45.192028	61.630001	0.76936549	239.80963	305.84552	0.78299999	4.4369235	-119.52206	-714.11731	-16.799629	-8.69594	8.69594	-0.68362999	46.46841	6.7974582	4.5766006	36.775875	0.04599398	-2.9258404	1.4580086	3.100471	0.27973223	-1.7093959	32.199276	4.1757607	-121.28361	-711.6134	-12.18483	-9.1421099	9.1421099	-0.74008	0.5734868	2151.9407	3.024111	5.0633659	-110.84135	-696.68884	-8.3978701	-8.8626404	8.8626404	-1.04773	439.23856	319.20435	120.03422	399.02335	40.215225	390.38693	147.16194	199.17014	243.22498	0.72672206	0.27327794	0.90844333	0.091556676	0.88878107	0.33503878	253.73582	1.0563726	0.13241193	2.9472861	1.2738976	1.0724717	222.75
0	O=C(OC)C1=Nc2ccccc2C1(C)C	74.5	7	0.42857143	0.75	4	2.5513561	7.5426445	329	25	6	28	41.480671	1.4814526	13	5	0.1724138	6	29	2	5	0.1724138	21	0	9.0731115	7.809401	4.8410606	3.5773504	0	203.241	15	0	12	0	0	0	1	2	0	0	16	11.052042	8.6378279	7.0697155	4.5605135	0	0.59002918	5	80	2.1662939	1.1399828	-1.1399828	0.27080914	0.27530065	50.589973	36.557255	6.6995511	0	0	0	14.708499	14.463444	74.260063	0	0	5.6825762	13.566921	2.503756	0.83353233	0.50438631	0.09931539	0.16646767	0.49561369	0.067152269	182.57028	110.47676	21.753254	36.461754	108.55527	14.708499	1.1390001	-1.14	1.1390001	-1.14	0.2712906	0.27543861	0.83353233	0.50438631	0.09931539	0.16646767	0.49561369	0.067152269	182.57028	110.47676	21.753254	36.461754	108.55527	14.708499	0.2712906	0.27543861	11.484375	4.1076388	1.8512397	8.4733639	2.9583471	1.3070148	1.6711434	32.49231	18.405691	5.8301954	2	0	0	0	9	19.249496	0	0	0	159.91785	30.611359	0	2.2233	0	10.502212	34.862103	0	3.185575	52.169399	0	70.572739	0	69.408775	5.8579001	34.862103	16.78553	0	3.185575	2.7567475	70.572739	10.502212	102.0359	38.66	0.71856964	219.03204	282.84106	2.6010001	2.7651989	-111.10174	-646.2323	-21.60631	-9.4317102	9.4317102	-0.61948001	47.859684	17.602398	2.6089787	22.325457	0.015793433	0.39561236	-1.2354863	2.6231878	0.26153964	6.5283318	19.716478	2.7769446	-111.41094	-642.84869	-40.367569	-9.3490896	9.3490896	-0.73063999	0.39653152	1555.3427	2.7663517	2.8332968	-102.82431	-632.77222	-41.955051	-9.64223	9.64223	-0.68088001	416.65161	267.33176	149.31985	362.73798	53.913658	304.49088	170.22464	118.0119	134.26624	0.64161938	0.35838059	0.87060255	0.12939745	0.7308045	0.4085539	232.45082	0.99536455	0.12635912	2.7141001	1.48172	0.964782	204.1875
0	O=C(Nc1ccccc1)C1CCCCC1=CCc1ccccc1	74.800003	13	0.46153846	0.85714287	7	3.4407332	8.7435036	1308	31	12	46	57.803261	1.2565926	23	5	0.10416666	12	48	2	6	0.125	34	0	13.371985	12.463737	8.4151201	7.7109962	0	305.42099	23	0	21	0	0	0	1	1	0	0	25	15.907567	14.200459	11.3265	9.9326534	0	0.45137304	5.643856	114	1.4632884	1.5208176	-1.5208176	0.15277162	0.21412766	53.618797	46.919247	0	8.6190128	12.949531	0	0	61.523602	121.20399	0	0	0	13.566921	0.13689101	0.91632599	0.61666554	0.043020967	0.083673984	0.38333446	0.04065302	291.88464	196.4314	13.703812	26.653343	122.10659	12.949531	1.526	-1.52	1.526	-1.52	0.15203145	0.21447368	0.91632599	0.61666554	0.043020967	0.083673984	0.38333446	0.04065302	291.88464	196.4314	13.703812	26.653343	122.10659	12.949531	0.15203145	0.21447368	17.811199	9.4746094	5.5	13.203322	6.920228	3.972203	3.9726088	54.198238	26.761761	9.5906458	1	0	0	1	19	13.566921	0	0	5.6825762	259.56152	19.649082	0	4.9843702	0	23.269535	23.862217	0	7.5963712	22.05398	0	194.07503	75.473625	2.7567475	9.5258703	23.862217	0	4.4107962	6.37115	20.767498	288.41705	5.2587838	0	29.1	0.66198051	318.53799	461.37457	4.5159998	3.1060286	-153.18091	-1174.1177	8.7044001	-8.7577	8.7577	0.32170999	55.363678	12.004557	-1.0019745	46.247501	0.020241359	-3.3436677	0.28761563	5.5760899	0.1989056	-8.7723246	47.249474	2.5971563	-153.45639	-1161.1342	24.44063	-8.6882	8.6882	0.21636	0.51505965	4244.4604	3.7278788	3.0209055	-143.01523	-1154.3826	11.94873	-8.7424803	8.7424803	0.16315	583.71112	366.85416	216.85695	568.72589	14.9852	559.81946	329.62256	149.99722	230.1969	0.62848586	0.37151417	0.97432768	0.025672289	0.95906937	0.56470156	360.01138	0.93054098	0.20527801	2.9987307	2.4230254	1.3586534	328.21875
0	O(C)c1ccc2CC3(CCC(CC3)c3ccc(cc3)C(C)(C)C)Cc2c1	75	15	0.46666667	0.875	8	3.6490889	9.0575056	1841	43	12	58	63.666492	1.0976982	32	7	0.1147541	12	61	0	7	0.1147541	49	0	16.769691	16.361443	10.148266	9.5358934	0	348.53	26	0	25	0	0	0	0	1	0	0	29	18.363596	17.65649	12.38389	11.268535	0	0.42228913	5.8579812	146	1.2763909	1.310472	-1.310472	0.058061238	0.26547953	118.83615	51.112381	0	0	0	0	0	85.551849	117.51756	0	0	0	0	2.503756	0.99333256	0.5474335	0.006667408	0.006667408	0.45256647	0	373.01791	205.57315	2.503756	2.503756	169.94853	0	1.312	-1.309	1.312	-1.309	0.05792683	0.2658518	0.99333256	0.5474335	0.006667408	0.006667408	0.45256647	0	373.01791	205.57315	2.503756	2.503756	169.94853	0	0.05792683	0.2658518	19.322235	7.4380164	4.0775623	15.966893	6.0967441	3.3229268	3.7440794	66.139374	36.898624	10.870771	0	0	0	0	24	0	0	0	0	340.43692	10.962276	0	6.4354401	10.999887	0	0	0	12.7423	73.120682	4.4107962	123.50229	75.473625	105.22147	10.9186	0	10.999887	0	22.396524	0	236.71272	0	135.36191	9.2299995	0.64033598	375.5217	544.29236	6.8860002	1.0797246	-171.84338	-1420.1108	-33.779362	-8.7121201	8.7121201	0.49441999	90.018631	17.438568	-1.2194637	57.886913	0.017766193	0.69194162	0.66100323	8.8812008	0.025229076	5.1331825	59.106377	1.0834366	-172.23831	-1409.7146	-9.1077099	-8.7549801	8.7549801	0.15802	0.34375295	8981.915	5.0764999	0.9550665	-162.62238	-1401.743	-27.601139	-8.8352804	8.8352804	0.32424	659.33398	486.78458	172.54941	648.53082	10.803212	638.66138	225.86719	314.23517	412.79419	0.7382974	0.2617026	0.98361498	0.016385037	0.96864623	0.3425687	412.81238	0.90685529	0.045102105	5.0531578	1.5750399	1.0731521	384.32812
0	S=C1NC(C)=C(C(=O)OC(C)C)C(N1)c1ccc([N+](=O)[O-])cc1	75	11	0.45454547	0.83333331	6	3.2379751	8.7701368	1180	36	6	40	72.032005	1.8008002	17	8	0.19512194	6	41	4	8	0.19512194	31	0	13.769053	9.4641018	7.4371715	4.5534182	0	335.384	23	0	15	0	0	0	3	4	0	1	24	17.145901	10.447229	10.790602	5.6983771	0	0.43892586	5.5849624	116	2.0634332	1.8559344	-1.8559344	0.15791318	0.16639814	82.764458	39.87978	48.622536	0	0	21.408051	0	58.451572	24.509808	0	0	0	47.771751	2.503756	0.78005224	0.40881282	0.15426113	0.21994779	0.59118718	0.065686658	254.22815	133.23689	50.275509	71.683556	192.67482	21.408051	1.855	-1.853	1.855	-1.853	0.15795149	0.16675662	0.78005224	0.40881282	0.15426113	0.21994779	0.59118718	0.065686658	254.22815	133.23689	50.275509	71.683556	192.67482	21.408051	0.15795149	0.16675662	19.326389	8.3927336	4.9886622	15.776988	6.7840919	4.0024076	4.6535883	47.143482	25.174519	8.7595053	2	0	0	2	12	44.951431	0	0	11.365152	175.06252	77.70903	0	2.2067001	36.0215	15.115602	41.330753	50.935009	3.185575	5.9423227	0	70.572739	3.9819686	147.92682	8.8746796	41.94772	0	86.956512	19.578516	2.7567475	70.572739	8.0299854	145.17007	128.27	0.81442481	325.91171	411.80472	2.6429999	5.6775289	-184.20448	-1296.9667	-24.507681	-9.1406097	9.1406097	-1.35575	51.053795	9.437746	-3.0305607	35.502956	0.18276954	-7.3103838	0.96052688	3.5856736	0.85248059	1.3841208	38.533516	5.562315	-186.16313	-1285.0133	-10.59002	-9.3330698	9.3330698	-1.482	1.1801926	4462.4351	3.6476636	5.9897265	-168.39696	-1268.1588	-34.636581	-9.1576004	9.1576004	-1.63548	542.59344	374.71924	167.87421	430.89169	111.70174	695.10419	311.07089	206.84503	384.03329	0.69060779	0.30939224	0.7941336	0.20586638	1.2810774	0.57330382	346.47284	1.1228591	0.1902011	2.6037858	2.3100417	1.1355644	298.6875
0	S1C(=N)N(N=C1C(=O)c1cccc2ccccc21)c1ccc(OC)cc1	75	14	0.5	1	7	3.5087187	9.0946589	1720	43	16	41	67.862823	1.6551908	15	5	0.11363637	17	44	3	6	0.13636364	24	0	14.786522	11.350853	8.8047962	5.6427345	0	361.42499	26	0	20	0	0	0	3	2	0	1	29	18.095648	13.396976	12.669035	8.0993195	0	0.42228913	5.8579812	140	1.3636018	1.8400744	-1.8400744	0.11974199	0.18907426	27.206198	74.873474	0	30.46125	8.458519	0	0	73.197311	85.784325	0	9.4210396	0	25.763725	2.503756	0.8912369	0.5824337	0.083713435	0.10876312	0.41756627	0.025049692	300.9436	196.67017	28.267481	36.726002	140.99944	8.458519	1.8380001	-1.839	1.8380001	-1.839	0.11969532	0.18923327	0.8912369	0.5824337	0.083713435	0.10876312	0.41756627	0.025049692	300.9436	196.67017	28.267481	36.726002	140.99944	8.458519	0.11969532	0.18923327	19.322235	8.56633	4.0775623	13.595586	5.9354954	2.7943022	3.103713	53.005894	23.532104	10.327164	3	0	0	1	16	22.987961	0	0	0	235.93811	47.962582	17.742489	4.30477	14.001679	7.5025969	0	0	27.047791	52.046875	0	230.89293	0	40.219715	10.65052	23.862217	27.662895	34.673759	8.4290028	7.9026761	194.07503	7.5025969	67.603409	65.75	0.77180785	337.66962	468.28366	5.9029999	2.9503515	-182.96033	-1296.822	94.165077	-8.5742502	8.5742502	-0.82880998	96.337708	25.525808	-0.62513018	53.404316	0.10391613	-4.1304417	-1.0652289	7.0273533	0.35159618	11.341541	54.029446	2.7278688	-184.7424	-1293.0994	61.216351	-8.7664003	8.7664003	-0.75893998	0.37098712	7176.481	4.4560151	3.2386339	-167.25128	-1264.3936	83.115059	-8.7850599	8.7850599	-0.86205	606.36194	320.61108	285.75089	536.80267	69.559258	589.28314	525.49585	34.860191	63.787277	0.52874535	0.47125465	0.88528425	0.11471574	0.971834	0.86663729	361.52374	1.0817059	0.054836504	4.7270799	1.5662806	1.1069496	334.125
0	O=C(O)C(=CN(O)c1ccccc1)c1ccccc1	75	10	0.5	1	5	3.0751772	8.2094946	724	26	12	32	48.536037	1.5167512	13	6	0.18181819	12	33	2	7	0.21212122	19	0	10.100742	8.350853	5.7195787	4.6100426	1	255.27299	19	0	15	0	0	0	1	3	0	0	20	13.664926	10.087576	9.1815405	6.7079082	0	0.5023343	5.321928	92	1.8833477	1.5927781	-1.5927781	0.18384965	0.20558465	23.445467	49.127785	0	0	20.648346	14.708499	0	26.718348	98.03923	0	0	0	13.566921	18.933683	0.74411595	0.59300578	0.12255672	0.25588405	0.40699422	0.13332732	197.33083	157.25818	32.500603	67.857452	107.9301	35.356846	1.5930001	-1.591	1.5930001	-1.591	0.1839297	0.20553111	0.74411595	0.59300578	0.12255672	0.25588405	0.40699422	0.13332732	197.33083	157.25818	32.500603	67.857452	107.9301	35.356846	0.1839297	0.20553111	15.39	7.6952662	4.5	10.64176	5.201273	2.9876482	2.9131947	38.57431	15.829691	7.3102736	3	0	0	3	13	0	0	0	0	182.80153	21.408051	44.099365	3.0079	5.7386465	7.7454643	49.46632	25.385227	3.185575	0	0	196.83177	0	2.7567475	7.3604598	23.862217	0	56.727974	3.185575	5.9423227	193.64619	7.7454643	0	60.77	0.7373023	265.18829	346.22571	2.2279999	5.1620479	-141.57755	-867.849	-13.65528	-9.0682898	9.0682898	-0.50509	66.422417	4.4624801	-0.44714066	42.304352	0.10401756	-5.3009005	0.82318985	3.6186135	0.92714596	15.109763	42.751492	4.9344606	-141.90703	-860.30444	-19.01565	-9.1120195	9.1120195	-0.34865999	0.88008827	3117.5942	3.4946795	4.897809	-130.87959	-847.05933	-20.520109	-9.0655003	9.0655003	-0.58012003	482.26733	246.93735	235.32997	378.6619	103.60545	393.37122	374.41	11.607374	18.961208	0.51203418	0.48796582	0.78517008	0.21482992	0.81567043	0.77635366	275.22723	1.0273201	0.08675158	3.4164324	1.5382501	1.006263	248.48438
0	O=C(OCC)C(=CN(O)c1ccccc1)c1ccccc1	75	10	0.5	1	5	3.1344311	8.5137825	948	29	12	38	55.692623	1.4655952	17	8	0.20512821	12	39	2	9	0.23076923	25	0	11.768884	10.05796	6.695878	5.3171492	1	283.327	21	0	17	0	0	0	1	3	0	0	22	15.07914	11.794683	10.219545	7.4150147	0	0.46827638	5.4594316	100	1.9348679	1.6177553	-1.6177553	0.1825968	0.19265482	36.241623	72.609848	0	0	10.324173	14.708499	0	45.466026	98.03923	0	0	0	13.566921	13.6699	0.82841432	0.56049699	0.089410625	0.17158566	0.43950301	0.082175039	252.35674	170.74208	27.23682	52.269493	133.88414	25.032671	1.6160001	-1.617	1.6160001	-1.617	0.18254951	0.19294991	0.82841432	0.56049699	0.089410625	0.17158566	0.43950301	0.082175039	252.35674	170.74208	27.23682	52.269493	133.88414	25.032671	0.18254951	0.19294991	17.355371	9.2091837	5.2897959	12.470724	6.4982491	3.680717	3.8589461	44.761482	22.118519	8.283742	2	0	0	1	15	13.566921	0	0	0	234.26845	23.911806	16.965525	3.4863999	5.7386465	7.7454643	60.466206	20.926258	3.185575	0	0	196.83177	0	36.082764	8.2601805	34.862103	0	31.342749	3.185575	5.9423227	193.64619	28.671722	33.326015	49.77	0.71326894	304.62622	397.22324	2.8329999	1.6635441	-155.07384	-1034.1482	-17.28149	-8.7509699	8.7509699	-0.27474999	68.230881	6.4964733	-2.0830264	47.307365	0.073770322	-1.4324194	0.86168152	4.0290084	3.3509388	9.4625769	49.390392	1.5244937	-155.45277	-1025.7562	-16.33407	-8.8861599	8.8861599	-0.17701	0.48017907	3799.1143	3.6618218	1.735792	-143.8288	-1013.414	-21.92062	-8.6150198	8.6150198	-0.48394001	551.85248	336.02103	215.83148	507.36804	44.484455	543.00995	348.99951	120.18953	194.01045	0.60889643	0.39110357	0.91939068	0.080609322	0.9839766	0.63241446	320.92834	1.0083933	0.10477685	3.3867133	2.166914	1.0962538	280.96875
0	O=C(OC1CC(C)CCC1C(C)C)c1ccc(cc1)C(=O)OC1CC(C)CCC1C(C)C	75	15	0.46666667	0.875	8	3.8224795	9.6823063	3346	51	6	74	90.416283	1.2218416	42	14	0.18421052	6	76	2	14	0.18421052	68	0	20.803837	19.170843	12.672689	11.384789	0	442.63998	32	0	28	0	0	0	0	4	0	0	34	23.413485	19.999271	15.150775	12.363081	0	0.35236704	6.0874629	164	1.4723945	2.1312785	-2.1312785	0.13797991	0.1444293	157.97098	35.402172	0	0	0	29.416998	0	83.824867	129.88869	0	0	0	27.133842	5.0075121	0.86864609	0.52460796	0.068583578	0.13135388	0.47539207	0.062770315	407.0867	245.85492	32.141354	61.558353	222.79015	29.416998	2.1300001	-2.1300001	2.1300001	-2.1300001	0.13802817	0.14460094	0.86864609	0.52460796	0.068583578	0.13135388	0.47539207	0.062770315	407.0867	245.85492	32.141354	61.558353	222.79015	29.416998	0.13802817	0.14460094	26.602076	12.109375	7.25	23.239002	10.530327	6.2843509	7.6473212	80.493309	51.662693	12.941715	2	0	0	0	26	27.133842	0	0	0	369.121	34.424511	0	6.9218001	0	15.490929	34.937073	0	80.560356	0	0	70.572739	113.21043	199.95609	12.7535	69.724205	0	26.464777	19.308449	0	183.78317	15.490929	199.95609	52.599998	0.66843837	468.64505	662.20013	8.7779999	0.325326	-236.24393	-2157.5928	-215.04079	-10.22908	10.22908	-0.96432	92.482903	18.722876	-0.6766426	64.647034	0.004846267	2.2498863	1.3508067	8.8134689	0.23815764	-1.056132	65.323677	0.13492961	-236.98698	-2118.7375	-143.51144	-9.9246702	9.9246702	-0.92044002	0.02541811	13142.226	5.4489036	0.2876178	-222.98068	-2129.4966	-195.34866	-10.28342	10.28342	-0.99236	778.70856	556.43884	222.26971	726.13525	52.573315	1185.2147	473.43451	334.16913	711.78027	0.71456623	0.28543377	0.93248653	0.067513466	1.5220261	0.60797393	524.94061	0.93932027	0.048137907	5.6615238	1.9202459	1.2421583	471.23438
0	O1N=C(CC1c1ccccc1)c1ccccc1	75	10	0.5	1	5	3.0590513	7.8484721	543	22	12	30	40.497643	1.3499215	13	2	0.0625	12	32	1	2	0.0625	19	0	9.4134216	8.5579596	5.7637272	5.1218438	0	223.27499	17	0	15	0	0	0	1	1	0	0	19	11.501789	10.087576	8.4326534	7.1161566	0	0.56150466	5.2479277	88	1.5074487	0.98190075	-0.98190075	0.12130146	0.24622588	17.232086	53.618797	4.9049287	0	0	0	0	4.4170794	122.54904	10.885262	0	5.9023595	0	0	0.97311115	0.65488601	0.026888849	0.026888849	0.34511396	0	213.60719	143.75374	5.9023595	5.9023595	75.755814	0	0.98199999	-0.98100001	0.98199999	-0.98100001	0.12118126	0.24668705	0.97311115	0.65488601	0.026888849	0.026888849	0.34511396	0	213.60719	143.75374	5.9023595	5.9023595	75.755814	0	0.12118126	0.24668705	12.055402	5.7600002	2.8797061	8.3852787	3.9062507	1.9136341	1.9267647	36.97031	16.127691	6.8817291	1	0	0	0	14	10.885262	0	0	0	186.76904	12.601911	0	3.6478	0	2.7567475	11.218763	0	6.37115	19.399862	0	176.43184	25.337055	0	6.7975001	11.218763	19.399862	0	12.839799	0	195.30025	2.7567475	0	21.59	0.69293046	219.50955	322.21848	3.967	3.1221125	-113.78158	-684.26678	69.997337	-9.1574402	9.1574402	-0.31038001	50.091606	6.640193	0.2047731	34.173645	0.025061389	-2.2369649	0.46660665	3.0644734	0.13727492	5.7216244	33.968872	3.047107	-113.9772	-680.1275	54.237629	-9.1506596	9.1506596	-0.45706001	0.67787015	2785.2473	3.5319281	3.1951501	-105.38796	-668.82166	70.503159	-9.4370804	9.4370804	-0.54658997	455.04907	245.08347	209.96561	442.6539	12.395185	240.67197	205.97626	35.117863	34.695709	0.53858691	0.46141312	0.9727608	0.02723923	0.52889234	0.45264626	254.24602	0.98008227	0.053236607	3.6133282	1.267472	0.83370537	227.8125
0	O=C1C(=Cc2ccccc2)CCc2cc(OC)ccc21	75.199997	12	0.5	1	6	3.2453952	8.3242626	842	31	12	36	45.058651	1.2516291	16	3	0.078947365	12	38	2	4	0.10526316	24	0	11.426863	10.610366	6.749671	5.9331746	1	264.32401	20	0	18	0	0	0	0	2	0	0	22	13.949383	12.242276	9.7751884	8.0824833	0	0.49991596	5.4594316	104	1.5507454	1.184296	-1.184296	0.16000111	0.29376373	46.47628	59.64315	0	8.458519	0	0	0	70.839325	61.274521	0	0	0	13.566921	2.503756	0.93883955	0.56394857	0.061160471	0.061160471	0.43605143	0	246.69179	148.18452	16.070677	16.070677	114.57795	0	1.186	-1.186	1.186	-1.186	0.15935919	0.29342327	0.93883955	0.56394857	0.061160471	0.061160471	0.43605143	0	246.69179	148.18452	16.070677	16.070677	114.57795	0	0.15935919	0.29342327	14.917356	6.8400002	3.4425001	10.526089	4.729671	2.345222	2.4892468	43.952686	20.365313	8.0323277	1	0	0	0	16	13.566921	0	0	0	218.38603	19.420795	0	3.90767	10.999887	5.6876111	0	0	33.418941	57.437847	0	141.14548	36.511589	5.2434282	8.0064497	23.862217	10.999887	0	17.985727	0	178.88228	23.330795	35.383869	26.299999	0.691113	262.76248	382.4613	3.97	2.1858757	-137.22536	-890.45123	-13.20164	-9.1960201	9.1960201	-0.43762001	64.189651	9.5552778	-0.12844011	47.182526	0.016241405	-3.142637	1.2810465	3.5939174	0.05115103	2.5606468	47.310966	1.8369175	-137.49078	-881.48657	-15.47695	-9.0897303	9.0897303	-0.46739	0.21245682	4075.1838	3.9264972	2.1110723	-128.58954	-875.36462	-15.11145	-9.2898903	9.2898903	-0.49724999	517.37201	332.16528	185.20674	482.40375	34.968277	393.94803	219.6552	146.95856	174.29285	0.64202404	0.35797593	0.93241173	0.067588262	0.76144052	0.42455947	297.9921	0.97289717	0.052229989	4.0621986	1.2665532	0.92837006	271.6875
0	FC(F)(F)Cc1cc2ccccc2cc1C	75.199997	8	0.5	1	4	2.8109412	7.7038312	427	22	10	27	37.467609	1.3876894	11	3	0.10714286	11	28	0	3	0.10714286	17	0	8.8051014	7.6712084	5.0061045	4.4391575	0	224.22499	16	0	13	0	3	0	0	0	0	0	17	11.759149	8.7591486	7.4553084	5.9553084	0	0.56510133	5.0874629	84	1.9649028	0.99915165	-0.99915165	0.39435589	0.17053162	21.326929	34.293629	0	0	0	0	9.0455017	27.581837	73.529427	0	35.725906	0	0	0	0.95510989	0.67908174	0	0.044890109	0.32091823	0.044890109	192.45773	136.83717	0	9.0455017	64.666061	9.0455017	1	-0.99699998	1	-0.99699998	0.39399999	0.17051153	0.95510989	0.67908174	0	0.044890109	0.32091823	0.044890109	192.45773	136.83717	0	9.0455017	64.666061	9.0455017	0.39399999	0.17051153	12.456747	4.704	3.25	9.1908236	3.3936224	2.3052759	1.9493865	31.885723	15.634277	5.7997146	0	0	0	0	16	0	0	0	0	193.67348	0	0	4.2529898	0	7.7595162	0	0	6.37115	18.868406	0	111.00504	0	78.206352	5.8443999	0	44.880341	7.7595162	6.37115	5.1459289	124.72751	0	33.326015	0	0.79063416	201.50323	283.60144	4.5207601	2.7601233	-141.89522	-739.64374	-131.60637	-8.8355999	8.8355999	-0.53891999	40.232723	2.4051991	-0.44581759	31.268753	0.004591501	-2.1994095	-0.076466672	4.0122828	0.033196218	2.6183658	31.714571	3.5072517	-141.21063	-732.17505	-120.59544	-8.8680801	8.8680801	-0.72830999	0.47187471	2043.0692	3.018558	2.6081264	-131.46951	-715.12769	-133.16953	-8.9665003	8.9665003	-0.66977	401.02676	182.69002	218.33675	397.28656	3.7402124	182.69002	217.68173	35.646736	34.991726	0.45555565	0.54444432	0.99067342	0.009326591	0.45555565	0.54281098	228.27745	1.0913681	0.054875996	2.6923947	1.67345	0.6307103	205.45312
0	O=C(OC1(Cc2ccccc21)c1ccccc1)C	75.5	8	0.5	1	4	2.7688944	8.0774784	560	27	12	32	40.697033	1.2717823	14	4	0.11764706	12	34	1	4	0.11764706	21	0	10.219756	9.4032593	6.0575132	5.4451408	1	238.286	18	0	16	0	0	0	0	2	0	0	20	12.587576	10.880469	8.721981	7.3828287	0	0.53921634	5.321928	98	1.7678303	1.1513685	-1.1513685	0.22597481	0.25960261	48.775921	38.388474	0	0	0	14.708499	0	6.6256189	110.29414	0	0	0	16.070677	0	0.86894858	0.56624603	0.068425655	0.13105144	0.43375394	0.062625781	204.08415	132.99043	16.070677	30.779177	101.87289	14.708499	1.152	-1.149	1.152	-1.149	0.22569445	0.26022628	0.86894858	0.56624603	0.068425655	0.13105144	0.43375394	0.062625781	204.08415	132.99043	16.070677	30.779177	101.87289	14.708499	0.22569445	0.26022628	13.005	5.1747918	2.2843544	9.249011	3.5993884	1.562883	1.8494879	39.099102	18.178898	7.1227489	1	0	0	0	15	13.566921	0	0	0	194.11902	17.212255	0	3.3608699	0	7.7454643	34.862103	0	9.5567245	18.868406	0	158.78867	0	33.326015	6.9250998	34.862103	0	0	9.5567245	0	177.65706	7.7454643	33.326015	26.299999	0.70186371	234.86333	339.50467	3.8540001	4.5225134	-124.86388	-807.80371	16.762779	-9.5070601	9.5070601	-0.031410001	51.585125	16.536556	-1.091273	31.236958	0.010984305	-1.5942311	-3.577873	7.523387	0.061627828	-0.14488538	32.328232	4.2855597	-125.13273	-800.67175	3.69175	-9.4085398	9.4085398	-0.15479	0.78788775	2113.5205	2.9782007	4.2311854	-116.943	-794.69666	-0.57463998	-9.5899696	9.5899696	-0.14184999	459.41531	271.63016	187.78517	403.5239	55.891415	312.91794	215.76517	83.844971	97.152763	0.59125185	0.40874818	0.87834227	0.12165771	0.68112212	0.46965164	268.40091	0.98918748	0.27316108	2.4761589	1.827606	1.2941598	240.89062
0	O=C(OCC)NC1C(O)C2(C)CCC1C2(C)C	75.5	8	0.5	1	4	2.807229	7.8823771	485	30	0	40	55.974594	1.3993648	23	9	0.21951219	0	41	1	9	0.21951219	40	0	11.117082	9.3533716	6.4567227	4.9629254	0	241.33099	17	0	13	0	0	0	1	3	0	0	18	12.844935	9.4307213	7.842371	4.9629254	0	0.54234898	5.1699252	94	2.1175549	1.5943797	-1.5943797	0.22639966	0.24410222	72.511559	40.063725	0	8.6190128	10.324173	0	19.199511	36.150303	56.243034	0	0	13.566921	2.503756	7.9044313	0.79969484	0.43569583	0.089765355	0.20030516	0.56430417	0.11053981	213.58763	116.36845	23.975109	53.498791	150.71799	29.523684	1.598	-1.594	1.598	-1.594	0.22590739	0.24404015	0.79969484	0.43569583	0.089765355	0.20030516	0.56430417	0.11053981	213.58763	116.36845	23.975109	53.498791	150.71799	29.523684	0.22590739	0.24404015	13.432098	4.2806182	1.7777778	12.704885	4.0340228	1.6704836	3.0148115	41.72224	28.677761	6.5084581	2	0	0	2	12	13.566921	0	0	5.6825762	188.67587	21.703266	13.566921	1.9181	43.395977	7.3166366	21.450506	20.926258	4.4107962	0	0	0	37.736813	157.16628	6.45645	34.862103	25.385227	22.421547	10.450618	0	37.736813	28.242895	133.30406	58.560001	0.70910299	267.08643	340.33276	2.0699999	2.1584709	-136.63023	-922.37085	-147.24174	-8.7250605	8.7250605	0.96807998	295.72482	179.71591	-4.0972376	65.334099	0.091801204	-1.4341885	0.59920806	45.748215	0.39536127	4.6443992	69.349579	0.95900261	-137.16106	-910.55743	-127.66996	-9.4384203	9.4384203	0.39322001	0.35279953	2261.8462	3.0614345	2.868876	-127.47259	-906.44788	-144.96323	-9.4956903	9.4956903	0.89962	464.6496	345.0217	119.6279	392.87973	71.769867	551.34467	190.68686	225.3938	360.65781	0.74254167	0.2574583	0.84553981	0.15446019	1.1865816	0.41038853	274.26474	0.97286367	0.16704214	2.9341552	1.5433705	1.1992124	248.0625
0	O=C(C)CCc1oc2ccc(C)cc2c1c1oc(C)cc1	75.5	9	0.44444445	0.80000001	5	3.0269096	8.5168753	888	30	14	39	51.258499	1.3143204	18	7	0.17073171	15	41	1	7	0.17073171	25	0	12.52571	11.300965	7.1264448	6.1058245	1	282.33899	21	0	18	0	0	0	0	3	0	0	23	14.982763	12.568549	10.041714	7.8313704	0	0.48250595	5.523562	112	1.7238977	1.4752587	-1.4752587	0.094252005	0.31170967	75.061188	23.535469	42.292599	0	0	0	0	107.47119	12.254904	0	0	0	13.566921	5.0075121	0.93347025	0.49536386	0.066529773	0.066529773	0.50463617	0	260.61536	138.30052	18.574432	18.574432	140.88925	0	1.479	-1.474	1.479	-1.474	0.093982421	0.31207597	0.93347025	0.49536386	0.066529773	0.066529773	0.50463617	0	260.61536	138.30052	18.574432	18.574432	140.88925	0	0.093982421	0.31207597	15.879017	6.6299357	3.5045972	11.260098	4.6132894	2.4032407	2.4736233	46.088272	24.467726	8.2983685	1	0	0	0	13	13.566921	0	0	0	205.51044	47.30011	0	4.8312101	0	5.6876111	23.862217	0	14.083217	37.883099	0	104.25949	18.868406	99.978043	8.2391996	42.876907	0	0	14.083217	16.043571	125.95274	5.6876111	99.978043	43.349998	0.70757324	279.18979	399.02441	3.267	1.8388399	-152.27081	-1031.4028	-35.417671	-8.3306599	8.3306599	-0.40397999	23.268732	4.4236231	-4.771347	16.019661	0.051069856	-3.4173086	-0.12532642	1.9898717	0.18865587	0.90983158	20.791008	1.859996	-152.71625	-1025.1857	-69.11615	-8.4526796	8.4526796	-0.51941001	0.8906607	3612.4502	3.5769715	1.8461086	-142.66171	-1015.4746	-59.446011	-8.4314404	8.4314404	-0.48269001	538.55743	344.97696	193.58046	503.89365	34.663784	510.22095	285.33762	151.3965	224.88333	0.64055741	0.35944256	0.93563586	0.064364143	0.94738442	0.52981836	323.41098	0.9841882	0.038073566	3.34444	2.370338	0.65258217	286.875
0	O=C1C(=CN(OC)c2ccccc2)C2CCC1(C)C2(C)C	75.5	9	0.44444445	0.80000001	5	3.0139861	8.5058842	871	38	6	44	59.114418	1.3435094	23	7	0.15217391	6	46	2	8	0.17391305	38	0	13.219376	11.955666	7.5652628	6.2885108	1	285.38699	21	0	18	0	0	0	1	2	0	0	23	15.250712	12.966255	9.9148502	7.4805636	0	0.48250595	5.523562	118	1.7278805	1.2544252	-1.2544252	0.13302271	0.23257323	85.369408	63.386131	0	8.458519	0	0	0	41.912434	93.007744	0	0	0	19.46928	0	0.93751907	0.49546763	0.062480938	0.062480938	0.50453234	0	292.13425	154.38947	19.46928	19.46928	157.21407	0	1.257	-1.2539999	1.257	-1.2539999	0.13285601	0.23285486	0.93751907	0.49546763	0.062480938	0.062480938	0.50453234	0	292.13425	154.38947	19.46928	19.46928	157.21407	0	0.13285601	0.23285486	15.879017	5.5709877	2.3068707	12.940502	4.4904313	1.8437834	2.7670681	49.720238	28.677761	8.3697567	2	0	0	0	16	19.46928	0	0	0	259.25983	15.158071	0	3.9635	5.7386465	5.6876111	35.080978	0	4.4107962	38.569443	0	105.43027	37.736813	102.73479	8.3632002	35.080978	0	10.149443	3.185575	2.7567475	143.16708	5.6876111	135.36191	29.540001	0.68448102	311.60352	416.93921	2.5580001	2.5246634	-150.00613	-1128.4827	175.10497	-8.1242199	8.1242199	0.06202	256.55029	153.21458	-0.49510843	64.956863	0.20994507	-3.8344316	-3.32816	33.204662	0.065142915	8.6745234	65.375549	2.2441645	-150.42664	-1116.9575	176.31801	-8.8756704	8.8756704	-0.00175	0.62110239	3580.3074	3.5419552	3.5496392	-140.33429	-1081.8439	-38.14225	-9.1137896	9.1137896	0.15377	524.31464	345.45511	178.85951	486.55838	37.756241	434.23709	224.28983	166.59561	209.94727	0.65886986	0.34113011	0.92798936	0.072010659	0.82819945	0.42777717	331.47256	0.95143867	0.11622652	3.4302809	1.5227641	1.1694517	299.95312
0	OC1(C=C(C)c2ccccc21)c1ccccc1	75.5	8	0.5	1	4	2.6976359	7.9056072	461	29	12	31	36.277115	1.1702296	14	3	0.090909094	12	33	1	3	0.090909094	20	0	9.7207165	9.2735023	5.788991	5.5653839	0	222.28699	17	0	16	0	0	0	0	1	0	0	19	11.880469	10.880469	8.2161617	7.7161622	0	0.56150466	5.2479277	94	1.8135724	1.0489277	-1.0489277	0.20156229	0.35813442	12.796158	42.653858	0	0	10.324173	0	0	39.836739	110.29414	0	0	0	0	7.7675405	0.91911519	0.70593542	0.034727275	0.080884792	0.29406458	0.04615752	205.58089	157.89842	7.7675405	18.091713	65.774193	10.324173	1.05	-1.048	1.05	-1.048	0.20095238	0.35877863	0.91911519	0.69606143	0.034727275	0.080884792	0.30393857	0.04615752	205.58089	155.68988	7.7675405	18.091713	67.982727	10.324173	0.20095238	0.35877863	12.055402	4.5918369	1.96	8.4550667	3.14189	1.3147732	1.5626405	38.297104	15.304898	6.930119	1	0	0	1	16	0	0	0	0	196.32756	0	13.566921	3.6508999	25.385227	0	0	0	9.5567245	0	0	179.61742	0	33.326015	6.9650798	0	25.385227	0	9.5567245	3.185575	176.43184	0	33.326015	20.23	0.67301577	223.67261	330.28497	3.865	1.5348984	-111.01578	-713.42761	32.06094	-8.8528795	8.8528795	-0.10191	52.145969	15.606788	0.22389707	32.991943	0.022343354	-0.38393804	-0.84292459	4.2356997	0.21120842	0.13211933	32.768047	1.6151127	-111.19728	-708.87793	24.64286	-8.7964296	8.7964296	-0.20759	0.31618497	1864.6761	2.8963077	1.4018826	-104.23717	-700.66754	24.313999	-8.9795103	8.9795103	-0.21557	444.22263	250.67392	192.42058	411.57211	32.650494	263.20761	201.65677	58.253349	61.550858	0.56429797	0.43316248	0.92649972	0.073500298	0.59251291	0.45395431	256.92944	0.94426972	0.18142642	2.6684411	1.7332612	1.1366006	235.40625
0	Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	75.5	6	0.33333334	0.5	4	2.5098557	7.7498035	392	25	6	38	48.01078	1.2634416	22	10	0.2631579	6	38	0	10	0.2631579	32	0	11.943555	10.1547	6.0491276	5.1547008	1	238.395	16	0	14	0	0	0	0	1	0	1	16	12.723615	10.723615	7.0317106	5.8770099	0	0.54356444	5	84	2.9298363	0.96478277	-0.96478277	0.22527006	0.37236631	80.961548	16.989292	7.7810974	0	10.324173	0	0	28.926888	112.48607	26.362989	0	0	0	7.7675405	0.93795699	0.60200179	0.026637692	0.062042996	0.39799818	0.035405304	273.50787	175.54349	7.7675405	18.091713	116.05611	10.324173	0.96700001	-0.96399999	0.96700001	-0.96399999	0.22440538	0.37240663	0.93795699	0.60200179	0.026637692	0.062042996	0.39799818	0.035405304	273.50787	175.54349	7.7675405	18.091713	116.05611	10.324173	0.22440538	0.37240663	14.0625	4.3491125	3.25	13.305408	4.0989189	3.0540719	3.4086118	43.011448	26.330553	7.1615648	1	0	0	1	14	0	0	0	0	248.05388	8.458519	13.566921	4.0479002	25.385227	0	0	0	6.37115	47.657845	0	35.286369	0	205.19952	7.27598	0	25.385227	1.5507339	11.614578	0	35.286369	0	246.0632	59.029999	0.67315322	291.59958	354.1467	5.1550002	1.856396	-113.22008	-793.21277	-46.973148	-8.3771095	8.3771095	0.07801	64.243027	4.7578349	-0.85400134	40.48333	0.003043492	3.7954524	0.84764326	8.3968754	0.079907008	9.7543001	41.33733	1.8500903	-115.02469	-783.94153	-18.42942	-8.8705902	8.8705902	-0.27860001	0.3093127	2159.2146	3.0095346	1.3326174	-107.49106	-779.05017	-52.320721	-8.5017595	8.5017595	0.033840001	473.63089	304.76642	168.86447	462.80829	10.822582	294.70911	162.78535	135.90193	131.92377	0.6434682	0.3565318	0.97714972	0.022850247	0.62223375	0.34369665	287.22656	0.91142648	0.14861533	2.7853563	1.7171589	1.0737733	261.5625
0	O=C1OC(=CC1=Cc1oc(cc1)c1ccccc1)CC(C)C	75.5	13	0.46153846	0.85714287	7	3.4647596	8.5896578	1182	28	11	40	52.352962	1.3088241	18	6	0.14285715	11	42	3	7	0.16666667	28	0	12.705355	11.48061	7.4131908	6.39257	0	294.35001	22	0	19	0	0	0	0	3	0	0	24	15.526733	13.112519	10.614194	8.4038506	0	0.46637034	5.5849624	114	1.4418563	1.5069132	-1.5069132	0.19819517	0.3022145	40.597015	49.055534	16.917038	0	0	14.708499	0	57.720928	98.769875	0	0	0	16.070677	2.503756	0.88768792	0.59075141	0.062678762	0.11231207	0.40924859	0.049633309	263.06039	175.06523	18.574432	33.282932	121.27808	14.708499	1.507	-1.505	1.507	-1.505	0.19840743	0.30232558	0.88768792	0.59075141	0.062678762	0.11231207	0.40924859	0.049633309	263.06039	175.06523	18.574432	33.282932	121.27808	14.708499	0.19840743	0.30232558	16.84375	7.7134986	4.5211182	11.978756	5.3886881	3.1177828	2.9340808	47.848274	24.467726	8.651556	1	0	0	0	15	13.566921	0	0	0	223.52747	45.091568	0	4.8168001	0	7.7454643	34.862103	0	9.8596172	17.93635	0	149.77988	36.511589	66.652031	8.5750999	44.36945	0	4.4107962	13.877824	8.6343956	160.01389	25.388649	66.652031	39.439999	0.70494235	296.34332	417.55188	4.7729998	3.327141	-157.80157	-1031.8036	-19.65406	-8.41644	8.41644	-1.1565599	44.288784	21.797754	-2.5219548	24.959288	0.036844917	-3.760931	-0.37736312	3.4995129	0.15812528	-5.6272511	27.481243	3.3542159	-158.21222	-1026.0802	-42.11731	-8.4767704	8.4767704	-1.10111	0.46774304	6123.4473	4.5610619	3.1503799	-147.76694	-1015.1005	-38.449348	-8.5173502	8.5173502	-1.17093	571.05066	346.35147	224.6992	512.96674	58.083954	521.95166	338.1723	121.65226	183.77934	0.60651618	0.39348385	0.89828581	0.10171419	0.91401988	0.59219319	336.81741	0.98826981	0.027724009	4.9731083	1.4228382	0.82804883	297.84375
0	Clc1ccc(NN=C(C(=O)OCC)C(=O)C(F)(F)F)cc1	75.5	11	0.45454547	0.83333331	6	3.2317009	8.5000305	984	29	6	31	65.831482	2.1235962	10	8	0.25806451	6	31	3	9	0.29032257	22	0	11.456253	7.0165076	6.0106287	3.2784741	1	322.66998	21	0	12	1	3	0	2	3	0	0	21	16.043606	7.9222851	9.7522373	4.2954416	0	0.45371634	5.3923173	100	2.5707502	1.9946808	-1.9946808	0.22921863	0.1556357	24.015455	40.54361	0	8.6190128	6.6995511	8.458519	23.754002	67.767296	29.581947	0	49.022301	0	27.133842	2.503756	0.76206237	0.61093223	0.10287286	0.23793766	0.38906777	0.1350648	219.54962	176.00914	29.637598	68.549667	112.09015	38.912071	1.993	-1.995	1.993	-1.995	0.22930256	0.15538847	0.76206237	0.61093223	0.10287286	0.23793766	0.38906777	0.1350648	219.54962	176.00914	29.637598	68.549667	112.09015	38.912071	0.22930256	0.15538847	19.047619	8.5850182	6.328125	15.374566	6.850141	5.004776	5.0151401	36.24493	19.45307	7.1001377	3	0	0	1	12	36.554882	0	0	9.4210396	193.57401	39.069878	0	2.8287001	0	41.837566	58.724319	20.926258	0	16.663008	0	74.073341	0	120.11175	7.0544701	58.724319	61.543346	7.7595162	0	24.145582	70.572739	37.116081	72.474655	67.760002	0.9524647	288.09927	338.77368	2.96276	5.6854229	-211.51248	-1180.0775	-204.93958	-9.2686996	9.2686996	-1.12828	48.495068	12.48204	1.7919879	27.011822	0.088313259	-1.5578096	-0.000925301	1.5765991	2.0297129	7.3372207	25.219833	5.5746021	-210.25523	-1170.9407	-204.2057	-9.3668804	9.3668804	-1.24665	0.63151294	4713.4575	3.8219984	5.4013252	-191.59807	-1142.3055	-209.71185	-9.1627197	9.1627197	-1.1614799	505.0723	190.03709	315.03522	424.03485	81.037468	378.74393	628.49524	124.99812	249.75133	0.37625721	0.62374282	0.83955276	0.16044727	0.74988061	1.2443669	297.27481	1.2642106	0.060884874	2.8463864	2.2720573	0.70234185	255.23438
0	O=C(OC1CC(C)CCC1C(C)C)c1ccc2ccccc2c1	75.5	11	0.45454547	0.83333331	6	3.3151894	8.7508335	1228	36	10	49	58.670685	1.1973609	26	7	0.13725491	11	51	1	7	0.13725491	39	0	14.28867	13.472174	8.741045	8.0970945	0	310.43698	23	0	21	0	0	0	0	2	0	0	25	16.396976	14.68987	11.041714	9.6478672	0	0.45137304	5.643856	120	1.5588717	1.3774499	-1.3774499	0.21350451	0.22347014	78.985489	39.028015	0	0	0	14.708499	0	46.329514	126.21886	0	0	0	13.566921	2.503756	0.90421647	0.58697462	0.050011277	0.095783517	0.41302535	0.045772236	290.56189	188.61905	16.070677	30.779177	132.722	14.708499	1.375	-1.376	1.375	-1.376	0.21381818	0.22383721	0.90421647	0.58697462	0.050011277	0.095783517	0.41302535	0.045772236	290.56189	188.61905	16.070677	30.779177	132.722	14.708499	0.21381818	0.22383721	17.811199	7.9200001	4.3456788	14.249318	6.2675462	3.4106786	3.8829679	55.90062	31.297382	9.463376	1	0	0	0	20	13.566921	0	0	0	268.02005	17.212255	0	5.4573998	0	7.7454643	17.468536	0	40.280178	0	0	128.64822	56.605217	99.978043	9.4494495	34.862103	0	13.232388	9.6542244	5.1459289	180.10751	7.7454643	99.978043	26.299999	0.66396213	321.34106	467.55225	6.6009998	1.9173095	-159.95163	-1242.4458	-78.823669	-8.98032	8.98032	-0.71187001	67.164642	10.297983	-0.54315114	50.479111	0.005338644	1.3143777	0.63291407	6.5009313	0.076746717	-0.75163287	51.022263	1.9357071	-160.33847	-1224.2632	-49.898571	-8.8238497	8.8238497	-0.76666999	0.18522623	5070.4297	4.0414357	1.8810524	-150.77467	-1222.9338	-69.430168	-9.08008	9.08008	-0.80357999	578.07843	371.37924	206.69919	548.93085	29.147568	510.64645	284.41809	164.68007	226.22839	0.64243746	0.35756251	0.94957852	0.050421476	0.8833515	0.49200603	361.88049	0.92676407	0.11489643	3.9327147	1.5725064	1.3330477	334.96875
0	O=C1N(C=NC2=C1N=CC2C1(OC(=O)C)COC(COC(=O)C)C1OC(=O)C)C1(OC(=O)C)COC(COC(=O)C)C1OC(=O)C	75.5	18	0.5	1	9	3.8950481	10.789747	7391	80	0	79	133.56949	1.690753	33	22	0.2682927	0	82	10	22	0.2682927	72	0	25.835243	18.369879	14.0067	7.1783037	1	651.578	46	0	28	0	0	0	3	15	0	0	49	33.973961	19.325544	21.60644	7.9286451	0	0.27052692	6.6147099	244	1.6398399	5.16715	-5.16715	0.054576319	0.071336016	210.27432	121.95474	51.821579	0	0	101.20052	0	0	0	0	0	5.6825762	103.15478	17.526293	0.62792891	0.20660658	0.20660658	0.37207106	0.79339343	0.16546448	384.05063	126.36365	126.36365	227.56418	485.25116	101.20052	5.1659999	-5.1659999	5.1659999	-5.1659999	0.054587688	0.071428575	0.62792891	0.20660658	0.20660658	0.37207106	0.79339343	0.16546448	384.05063	126.36365	126.36365	227.56418	485.25116	101.20052	0.054587688	0.071428575	38.796333	16.348284	8.6680546	31.301651	13.124009	6.9343119	8.9305029	86.614166	62.729832	15.096217	11	0	0	0	19	111.34111	0	0	0	345.81723	129.62216	0	-0.88239998	0	54.855881	314.90909	83.705032	4.4107962	39.084553	0	0	0	199.95609	14.7194	255.03462	36.695374	4.4107962	31.388092	0	0	135.4366	233.95598	221.28999	0.8497625	611.61481	766.77661	-0.97851998	7.273488	-410.42844	-4153.0854	-498.08115	-9.1787996	9.1787996	-1.09249	142.21889	60.086044	-6.7711101	48.477844	0.21287079	0.49623743	1.4024494	8.9268475	2.0084515	23.112823	55.248955	5.8679266	-411.9035	-4052.0583	-475.15601	-9.2993002	9.2993002	-1.21404	1.0952655	16329.938	5.0062099	5.5148106	-378.00815	-4067.6548	-525.2326	-9.3534803	9.3534803	-1.24192	843.61615	635.98236	207.63376	587.07635	256.53979	3285.4849	1072.636	428.3486	2212.8489	0.75387651	0.24612351	0.69590461	0.30409539	3.894526	1.271474	616.3974	1.1700615	0.15654838	4.5312057	2.254683	1.7928256	556.875
0	O=C(O)CCCCC(=O)c1cc(OC)ccc1OC	76	11	0.45454547	0.83333331	6	3.2801092	8.1787434	798	25	6	37	52.778515	1.4264463	18	11	0.2972973	6	37	2	11	0.2972973	29	0	11.140685	9.0604782	6.0517406	4.1951408	0	266.293	19	0	14	0	0	0	0	5	0	0	19	14.250712	9.8364992	9.0789175	5.1161566	0	0.48546076	5.2479277	86	2.3659844	1.7492648	-1.7492648	0.14839819	0.19887803	103.72957	55.305511	0	8.458519	10.324173	14.708499	0	54.167339	0	0	0	0	27.133842	12.775052	0.77340895	0.32824638	0.13924824	0.22659107	0.67175364	0.087342821	221.66093	94.076233	39.908894	64.941566	192.52628	25.032671	1.752	-1.75	1.752	-1.75	0.14840183	0.19885714	0.77340895	0.32824638	0.13924824	0.22659107	0.67175364	0.087342821	221.66093	94.076233	39.908894	64.941566	192.52628	25.032671	0.14840183	0.19885714	17.052631	9.03125	5.8775511	13.4822	7.0399666	4.5311632	4.9954858	40.652275	25.425726	7.1438589	3	0	0	2	10	13.566921	0	0	0	184.18486	45.091568	27.133842	2.5315001	21.999775	13.433075	23.862217	25.385227	27.047791	70.767738	0	52.929554	75.473625	10.486856	6.9980302	47.724434	21.999775	25.385227	13.672431	0	128.40317	13.433075	70.767738	72.830002	0.74695235	286.60251	356.50601	2.145	7.2711072	-157.96025	-939.95837	-190.89391	-9.1261902	9.1261902	-0.38755	51.159779	11.90744	-1.2596992	31.922018	0.11353764	-3.6796679	1.1449603	2.4927588	0.86692119	3.5790648	33.181717	6.8362012	-158.54253	-932.65198	-186.69818	-9.0301504	9.0301504	-0.50550002	1.202041	4598.1045	4.1553683	6.8211761	-147.64769	-925.4325	-190.68652	-9.2173004	9.2173004	-0.4596	527.11206	380.23215	146.87991	386.64514	140.46693	666.16675	257.03986	233.35223	409.12689	0.72134972	0.27865025	0.73351598	0.26648399	1.2638048	0.48763797	304.47955	1.0213803	0.048480745	3.7297037	1.981419	0.82121897	260.71875
0	FC(F)(F)C(C(=O)N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F	76	10	0.5	1	5	3.1423008	9.1607132	1589	38	12	41	70.487846	1.7192159	15	8	0.19047619	12	42	1	8	0.19047619	29	0	13.388315	10.265066	7.5885792	5.3944993	0	375.31198	26	0	18	0	6	0	1	1	0	0	27	19.372032	11.794683	12.087354	7.3601732	0	0.40176207	5.7548876	132	2.1549881	2.2751689	-2.2751689	0.1800293	0.14637682	26.384649	63.980789	0	0	12.949531	0	18.091003	4.4170794	122.54904	0	71.451813	0	13.566921	0	0.86620069	0.63584489	0.040693745	0.13379928	0.36415511	0.093105547	288.78339	211.98485	13.566921	44.607456	121.40598	31.040535	2.279	-2.277	2.279	-2.277	0.17990346	0.14624506	0.86620069	0.63584489	0.040693745	0.13379928	0.36415511	0.093105547	288.78339	211.98485	13.566921	44.607456	121.40598	31.040535	0.17990346	0.14624506	22.29081	9.4674559	6.8429751	16.942978	7.1114187	5.0966511	4.6341777	46.925896	26.554106	8.6172905	1	0	0	0	23	13.566921	0	0	0	294.85239	12.949531	0	5.4889998	0	23.90213	23.862217	0	10.781946	0	0	176.43184	0	126.63984	8.3148003	23.862217	92.884995	19.929829	6.37115	0	213.311	5.2587838	0	20.309999	0.8761723	333.39084	428.35406	4.6605201	5.3514366	-258.01331	-1715.5386	-275.64029	-9.7820997	9.7820997	-0.092479996	55.788288	6.8046579	-8.1969423	34.130383	0.027894726	-3.1479268	0.28325891	4.5225911	0.93212169	10.019502	42.327324	5.4879475	-256.6691	-1697.0944	-256.6062	-9.6331797	9.6331797	-0.34527001	0.8715781	4680.7212	3.5315077	5.3310094	-236.89584	-1660.8458	-299.5528	-9.8964901	9.8964901	-0.29896	545.2569	230.14316	315.11374	523.95099	21.305908	524.49628	717.51398	84.970566	193.01768	0.4220821	0.57791793	0.96092498	0.039074991	0.96192509	1.315919	347.29813	1.1941321	0.16451617	2.9535158	2.0580475	1.1979636	314.29688
0	O=C(C=Cc1ccc(OC)cc1)c1ccccc1	76	12	0.5	1	6	3.3181145	7.993443	709	23	12	32	40.697033	1.2717823	14	5	0.15151516	12	33	2	6	0.18181819	19	0	10.16735	9.350853	5.7092309	4.8927345	1	238.286	18	0	16	0	0	0	0	2	0	0	19	12.794683	11.087576	8.7920246	7.0993195	0	0.52150291	5.2479277	86	1.6291165	1.1770498	-1.1770498	0.15808831	0.29557961	27.206198	68.173927	0	8.458519	0	0	0	38.973251	98.03923	0	0	0	13.566921	2.503756	0.93744916	0.59583563	0.06255085	0.06255085	0.40416437	0	240.85112	153.08316	16.070677	16.070677	103.83864	0	1.176	-1.177	1.176	-1.177	0.15816326	0.29566696	0.93744916	0.59583563	0.06255085	0.06255085	0.40416437	0	240.85112	153.08316	16.070677	16.070677	103.83864	0	0.15816326	0.29566696	14.409972	7.5555553	4.5659928	9.7397804	4.9769053	2.9505217	2.6929979	39.099102	18.178898	7.3287907	1	0	0	0	14	13.566921	0	0	0	213.96895	19.420795	0	3.5913	10.999887	5.6876111	0	0	30.233366	35.383869	0	176.43184	17.643185	5.2434282	7.2800498	23.862217	10.999887	0	11.614578	0	176.43184	23.330795	35.383869	26.299999	0.68571699	256.92181	347.49905	4.0209999	2.5127387	-124.89198	-746.13495	1.82127	-8.7971401	8.7971401	-0.46733999	66.948448	13.844796	0.45239097	42.802238	0.011256177	-3.3386357	1.305903	3.1118431	1.6477618	5.8724074	42.349846	2.4374416	-125.14267	-740.99982	-1.5968699	-8.7254696	8.7254696	-0.43814	0.71963513	3460.5486	3.8108621	2.4167371	-116.94392	-733.27209	-1.06074	-8.9089699	8.9089699	-0.52227002	491.3959	302.28259	189.11331	467.90125	23.494658	355.48434	222.58638	113.16927	132.89795	0.61515081	0.38484919	0.9521879	0.047812074	0.72341734	0.45296749	276.80649	0.96386701	0.045690138	3.8918552	1.5442239	0.83189386	247.21875
0	O=[N+]([O-])c1ccc2c(c1)CC2=O	76	7	0.42857143	0.75	4	2.5340929	6.8431425	194	15	6	17	29.122341	1.7130789	5	1	0.055555556	6	18	2	1	0.055555556	10	0	6.1111159	4.4391575	3.4880199	2.6951406	0	163.132	12	0	8	0	0	0	1	3	0	0	13	8.7151785	5.1378284	5.6815405	3.6161563	0	0.68129086	4.7004399	64	1.9145128	0.87598962	-0.87598962	0.30985913	0.33299583	43.950432	16.824192	0	8.458519	0	6.6995511	0	14.463444	0	0	0	0	47.497971	0	0.60696274	0.44934055	0.3444525	0.39303723	0.55065948	0.048584752	83.696587	61.961414	47.497971	54.197521	75.932693	6.6995511	0.87699997	-0.87599999	0.87699997	-0.87599999	0.30900797	0.33333334	0.60696274	0.44934055	0.3444525	0.39303723	0.55065948	0.048584752	83.696587	61.961414	47.497971	54.197521	75.932693	6.6995511	0.30900797	0.33333334	8.5917158	3.0470915	1.4400001	5.7455287	1.9535875	0.8928197	0.93536609	20.919966	7.6800351	4.0783148	1	0	0	0	7	13.566921	0	0	0	71.679092	49.089119	0	1.33357	0	12.773228	0	50.935009	30.233366	18.868406	0	52.929554	0	2.7567475	4.11309	30.947832	0	50.935009	6.37115	2.7567475	71.797958	5.6876111	0	62.889999	0.86352938	137.8941	188.91309	1.511	2.6132121	-97.81694	-434.98926	39.775021	-10.63553	10.63553	-1.65016	41.28466	21.1493	-1.8646396	19.145767	0.0000133	-6.7664623	-2.0244467	3.31566	0.10639654	-0.30163088	21.010406	2.8005559	-98.070343	-433.65997	31.69338	-10.53026	10.53026	-1.74749	0.71809894	1092.5834	2.587961	2.8837657	-89.47979	-421.57553	14.20934	-10.64881	10.64881	-1.65464	320.55304	180.72554	139.82751	197.1797	123.37334	158.49629	122.4889	40.898029	36.007401	0.56379294	0.43620709	0.61512345	0.38487652	0.4944464	0.38211739	162.63133	1.1542784	0.0201499	2.1602428	1.4169039	0.30664721	141.32812
0	O=C1CC(c2ccccc21)c1ccccc1	76.5	8	0.5	1	4	2.729423	7.7132759	409	24	12	28	32.983028	1.1779653	12	1	0.033333335	12	30	1	1	0.033333335	17	0	8.8888578	8.4806099	5.5313101	5.3271856	0	208.25999	16	0	15	0	0	0	0	1	0	0	18	10.957819	9.957819	7.8601732	7.2828231	0	0.58587331	5.1699252	86	1.7104039	0.89214265	-0.89214265	0.1841965	0.327324	23.706011	38.388474	0	8.458519	0	0	0	4.4170794	110.29414	0	0	0	13.566921	0	0.93176663	0.64516121	0.068233378	0.068233378	0.35483882	0	185.26422	128.27814	13.566921	13.566921	70.553001	0	0.89099997	-0.89099997	0.89099997	-0.89099997	0.18406285	0.32772166	0.93176663	0.64516121	0.068233378	0.068233378	0.35483882	0	185.26422	128.27814	13.566921	13.566921	70.553001	0	0.18406285	0.32772166	11.111111	4.704	2.0799999	7.5352058	3.0985086	1.340252	1.4592439	35.203514	14.076484	6.4994211	1	0	0	0	14	13.566921	0	0	0	166.9191	8.458519	0	3.4049001	0	5.6876111	0	0	33.418941	0	4.4107962	158.78867	18.868406	0	6.3674502	23.862217	0	0	13.967521	0	177.65706	5.6876111	0	17.07	0.68413389	198.83115	304.41409	3.2720001	3.1373279	-104.29835	-629.15765	17.5441	-9.5820103	9.5820103	-0.36085999	45.926029	8.5147352	-0.042414937	30.345987	0.005458963	-1.2012767	-0.13370928	3.4413073	0.048262343	3.752248	30.388403	3.0082238	-104.44412	-625.76001	12.87916	-9.4343204	9.4343204	-0.46281001	0.53518718	1733.3887	2.884995	2.9687586	-97.786423	-617.28845	11.68964	-9.7217503	9.7217503	-0.44606	418.44302	239.95305	178.48997	384.0116	34.431416	213.79817	159.03456	61.463081	54.763607	0.57344258	0.42655739	0.91771543	0.0822846	0.51093733	0.38006264	234.32649	0.95855016	0.19104972	2.6175518	1.4822673	1.1441119	217.26562
0	O=C(OCC)C=Cc1ccccc1N	76.5	9	0.44444445	0.80000001	5	2.9484601	7.2769566	344	16	6	27	40.2225	1.4897221	13	6	0.22222222	6	27	2	7	0.25925925	19	0	8.0650549	6.6712084	4.4307394	3.4451406	0	191.23	14	0	11	0	0	0	1	2	0	0	14	10.388906	7.6817985	6.736382	4.6734333	0	0.59167278	4.8073549	62	2.1735649	1.1874934	-1.1874934	0.24134223	0.26286119	31.750612	49.074383	17.238026	0	0	14.708499	0	45.466026	36.764713	0	0	0	13.566921	9.1548758	0.82808375	0.4820438	0.10436053	0.17191622	0.5179562	0.067555696	180.29376	104.95253	22.721796	37.430294	112.77152	14.708499	1.188	-1.187	1.188	-1.187	0.2415825	0.26284751	0.82808375	0.4820438	0.10436053	0.17191622	0.5179562	0.067555696	180.29376	104.95253	22.721796	37.430294	112.77152	14.708499	0.2415825	0.26284751	12.071428	6.4775085	4.3878117	8.7816219	4.5847445	3.0407753	2.8758209	30.732309	16.425692	5.6119614	1	0	0	1	9	13.566921	0	0	17.742489	148.52643	23.911806	0	1.8451	32.897186	7.7454643	34.862103	20.926258	3.185575	0	0	88.215919	17.643185	36.082764	5.6521401	34.862103	0	0	3.185575	2.7567475	121.11311	46.314907	33.326015	52.32	0.70402026	217.72406	271.6257	2.158	3.2804372	-105.57831	-576.99127	-46.461369	-8.6450396	8.6450396	-0.090230003	54.146301	12.764316	-0.30409488	23.186012	0.050791115	-2.6481702	0.082094826	2.0059776	0.21158299	16.05711	23.490107	2.7064593	-105.87276	-571.00287	-44.915581	-8.9057703	8.9057703	-0.22682001	0.75389206	1593.811	2.8869576	3.047817	-97.688568	-565.35492	-46.727959	-8.7291498	8.7291498	-0.23472001	414.97101	271.51514	143.45587	355.15253	59.818493	322.56	170.28212	128.05928	152.27788	0.65429908	0.34570095	0.85584897	0.14415102	0.77730727	0.41034701	230.651	0.97690928	0.063652024	2.9523735	1.5254242	0.74486476	195.75
0	N#CC1(C=Cc2ccccc21)c1ccccc1	76.599998	8	0.5	1	4	2.6834199	7.9100366	461	29	12	28	32.552189	1.1625782	11	2	0.06666667	12	30	1	2	0.06666667	16	1	9.2980661	8.850853	5.6223245	5.3987174	0	217.271	17	0	16	0	0	0	1	0	0	0	19	11.717332	10.717332	8.3661385	7.6590319	0	0.56150466	5.2479277	92	1.8157471	0.88793808	-0.88793808	0.14189574	0.21955839	0	67.21875	0	0	0	0	0	6.6256189	134.80394	0	17.742489	0	0	0	1	0.7030853	0	0	0.29691467	0	226.39081	159.17206	0	0	67.21875	0	0.88800001	-0.88499999	0.88800001	-0.88499999	0.1418919	0.22033899	1	0.7030853	0	0	0.29691467	0	226.39081	159.17206	0	0	67.21875	0	0.1418919	0.22033899	12.055402	4.9382715	1.96	7.6427784	3.0311015	1.1721206	1.3627081	36.594723	12.685277	6.9377494	1	0	0	0	16	17.742489	0	0	0	200.81857	0	0	3.5230839	0	0	0	47.661102	9.5567245	0	0	176.43184	17.643185	0	6.8311	0	31.059357	0	26.158472	0	176.43184	17.643185	0	23.790001	0.67315817	226.39081	322.76367	4.2540002	3.052634	-104.25255	-655.82257	115.60331	-9.1891899	9.1891899	-0.35100999	51.609913	14.637116	1.3751491	33.753597	0.0234315	-1.0134765	-1.4674813	5.4943023	0.13881247	-0.8310554	32.378448	3.0777996	-104.29217	-652.70294	111.22311	-9.0714903	9.0714903	-0.43024001	0.46387976	1749.8118	2.8378849	3.3999498	-96.465164	-641.29065	112.36413	-9.3749905	9.3749905	-0.54832	435.86417	218.60039	217.26376	435.86417	0	194.11714	192.27843	1.3366286	1.8387175	0.50153333	0.4984667	1	0	0.44536158	0.44114304	247.355	0.95549673	0.26486343	2.5711753	1.4663985	1.3232523	227.39062
0	ClC(=Cc1ccccc1)c1ccc2CCc3cccc1c32	77	10	0.5	1	5	3.1387773	8.4870892	905	34	16	36	41.075378	1.1409827	15	2	0.051282052	17	39	1	3	0.07692308	21	0	12.39896	11.265066	7.6667881	7.0998411	0	290.793	21	0	20	1	0	0	0	0	0	0	24	14.23384	13.23384	10.3265	9.7491493	0	0.49641782	5.5849624	116	1.4231477	0.86138046	-0.86138046	0.074082732	0.09623491	23.789829	46.919247	0	0	0	0	0	40.70023	152.13098	0	0	0	0	0	1	0.73169541	0	0	0.26830462	0	263.54028	192.83121	0	0	70.709076	0	0.86199999	-0.86199999	0.86199999	-0.86199999	0.074245937	0.096287705	1	0.73169541	0	0	0.26830462	0	263.54028	192.83121	0	0	70.709076	0	0.074245937	0.096287705	14.583333	6.2456746	2.8125	10.891579	4.5909257	2.0421386	2.381068	47.381893	16.818106	8.8861446	0	0	0	0	21	0	0	0	0	252.86336	0	0	5.67524	0	0	0	0	12.7423	37.736813	0	185.07838	17.643185	39.148643	9.1521997	0	0	0	12.7423	8.6465349	214.16866	17.643185	39.148643	0	0.70970833	263.54028	409.7359	6.5650001	1.5878832	-136.13632	-917.71527	79.080887	-8.57656	8.57656	-0.43799999	77.08345	12.249341	0.41337872	44.762154	0.005845154	-0.97343582	-0.039554656	5.4907241	0.036547765	14.614944	44.348774	1.778356	-135.39085	-910.78253	66.491524	-8.6434097	8.6434097	-0.63461	0.28508186	3994.8013	3.7064283	1.2903507	-126.4482	-901.13141	75.538162	-8.6433401	8.6433401	-0.53877997	533.30157	284.29926	249.00233	533.30157	0	245.06595	214.64001	35.296906	30.425932	0.5330928	0.46690717	1	0	0.459526	0.40247399	312.37415	0.98189044	0.033411294	3.8515544	1.7055678	0.70401627	296.15625
0	S=C(N1CCCCC1)c1ccc(F)cc1	77	9	0.44444445	0.80000001	5	2.8773861	7.494626	378	20	6	29	44.558929	1.5365149	14	2	0.06666667	6	30	1	2	0.06666667	23	0	9.3948584	7.3449349	5.7287841	4.0713673	0	223.315	15	0	12	0	1	0	1	0	0	1	16	10.673362	8.0960121	7.2708569	4.9663267	0	0.59002918	5	74	1.8210903	0.8285889	-0.8285889	0.14897509	0.34224173	69.038513	17.061544	40.405357	0	0	0	0	52.796585	33.211121	0	0	11.908636	0	0	0.94693637	0.43630505	0.053063642	0.053063642	0.56369495	0	212.51312	97.916344	11.908636	11.908636	126.50541	0	0.82999998	-0.829	0.82999998	-0.829	0.14819278	0.34258142	0.94693637	0.43630505	0.053063642	0.053063642	0.56369495	0	212.51312	97.916344	11.908636	11.908636	126.50541	0	0.14819278	0.34258142	11.484375	5.3650794	2.9822485	10.058727	4.6513553	2.564023	3.1191144	35.0121	19.627897	6.3815589	1	0	0	0	12	31.384512	0	0	0	174.3965	8.6756124	0	3.0304	0	3.8376627	0	36.879158	3.185575	0	0	79.693756	56.605217	60.152142	6.4172001	0	18.084427	0	3.185575	9.1210184	127.17796	37.592506	45.192028	35.330002	0.75152898	224.42175	297.14755	2.789	4.9099641	-113.40691	-655.03503	-6.8681002	-8.3449297	8.3449297	-0.30498999	38.529179	4.5786495	-0.63392168	29.919485	0.003954672	-1.0710043	0.86936855	3.4885628	0.047671944	-0.33084354	30.553408	4.033751	-114.79822	-654.27142	-4.7340498	-8.88307	8.88307	-0.53811997	0.47312841	2029.8947	3.0149341	5.6186376	-105.17765	-636.97351	1.46266	-8.5899601	8.5899601	-0.81463999	424.43472	312.61026	111.82447	388.5152	35.919548	259.46652	92.702484	200.7858	166.76404	0.73653316	0.26346681	0.91537088	0.084629141	0.61132252	0.21841399	244.17529	1.0399592	0.14823496	2.7025652	1.3172956	1.0405226	214.73438
0	Brc1oc(cc1)C=CC(=O)c1occc1	77	9	0.44444445	0.80000001	5	3.0020142	7.4699707	412	15	10	22	35.647377	1.6203352	7	3	0.13043478	10	23	2	4	0.17391305	11	0	9.2301579	6.0414519	5.0608883	3.0267091	1	267.078	15	1	11	0	0	0	0	3	0	0	16	10.673362	7.2591486	7.2540202	4.3745747	0	0.59002918	5	74	1.6527549	1.2842197	-1.2842197	0.17203952	0.35795155	0	44.097198	12.723906	16.960707	8.458519	0	0	117.15427	0	0	0	0	13.566921	5.0075121	0.87597799	0.62269717	0.085215926	0.12402198	0.37730283	0.038806058	190.93608	135.7287	18.574432	27.032953	82.240334	8.458519	1.286	-1.285	1.286	-1.285	0.1718507	0.35797665	0.87597799	0.62269717	0.085215926	0.12402198	0.37730283	0.038806058	190.93608	135.7287	18.574432	27.032953	82.240334	8.458519	0.1718507	0.35797665	11.484375	5.3650794	3.2256	8.9118509	4.0810018	2.4136624	2.4246187	29.483551	13.732449	6.0201173	1	0	0	0	8	13.566921	0	0	0	160.53429	38.885258	0	3.6045001	0	5.6876111	0	0	34.759857	19.014692	0	113.4407	17.643185	45.954094	5.9204502	42.876907	0	0	10.897642	5.3183503	108.12235	23.330795	45.954094	43.349998	0.96485794	217.96904	276.80551	2.5050001	3.4891448	-122.07169	-595.67072	12.72525	-9.04214	9.04214	-0.93695998	23.05871	8.7611732	1.8063853	8.9328089	0.069537133	-7.2249584	-0.72852397	1.1905794	0.090755701	4.8331361	7.1264234	3.4340427	-122.1357	-593.01538	-26.485331	-9.0899496	9.0899496	-0.68893999	1.0754677	3893.3452	3.8180568	2.8028867	-114.56915	-584.31677	-4.3330898	-9.1171904	9.1171904	-0.87124002	437.77472	189.66721	248.10753	387.58847	50.186264	243.91203	318.81818	58.440315	74.906136	0.43325299	0.56674701	0.88536054	0.11463947	0.55716336	0.72826993	236.24297	1.2815259	0.031234521	3.2094133	1.281987	0.56720895	208.40625
0	O=C1CCC2(C)C=3CCC4(C)CCCC4C=3CCC2C1	77.5	9	0.44444445	0.80000001	5	2.871006	8.3704844	699	40	0	48	52.761639	1.0992008	28	2	0.039215688	0	51	2	2	0.039215688	49	0	13.134017	12.725768	8.7697678	8.5656443	0	272.43201	20	0	19	0	0	0	0	1	0	0	23	13.957819	12.957819	9.5284405	8.9510899	0	0.51481563	5.523562	120	1.6248987	0.94563454	-0.94563454	0.14137371	0.31449816	136.83344	0	8.458519	0	0	0	0	60.909191	50.613747	0	0	0	13.566921	0	0.94982308	0.46264154	0.0501769	0.0501769	0.53735846	0	256.81488	125.08986	13.566921	13.566921	145.29196	0	0.94599998	-0.94400001	0.94599998	-0.94400001	0.14164905	0.31461865	0.94982308	0.46264154	0.0501769	0.0501769	0.53735846	0	256.81488	125.08986	13.566921	13.566921	145.29196	0	0.14164905	0.31461865	13.648394	4.4967132	1.8888888	12.495752	4.0968533	1.7147754	2.5596633	52.912205	31.567797	8.1582804	1	0	0	0	18	13.566921	0	0	0	225.73601	8.458519	0	5.0524998	0	5.6876111	23.862217	0	8.8215923	6.37115	0	0	188.68405	66.652031	8.1396999	23.862217	0	8.8215923	6.37115	0	188.68405	5.6876111	66.652031	17.07	0.65215176	270.38181	417.74326	3.27	3.1057935	-136.17868	-1111.6787	-69.699799	-9.0861397	9.0861397	0.93734002	60.26207	15.780428	-1.7218617	37.73315	0.15976876	-3.3032892	0.04245808	8.4562988	0.013841406	-1.9100327	39.455013	2.7296393	-136.55112	-1095.4672	-35.862228	-9.5859499	9.5859499	0.50307	0.54642296	2977.4849	3.3059456	2.9624434	-129.15402	-1097.6104	-68.390411	-9.2314701	9.2314701	0.86317003	485.01328	381.24747	103.76581	449.05753	35.955757	360.66013	97.954918	277.48166	262.7052	0.78605574	0.21394426	0.92586643	0.074133553	0.74360871	0.20196338	307.08823	0.91597831	0.14799196	2.9411273	1.6040992	1.1314435	297.42188
0	[S+2]([O-])([O-])(c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1	77.5	11	0.45454547	0.83333331	6	3.2139184	8.6260366	1036	37	16	33	56.411259	1.709432	11	3	0.085714288	17	35	1	3	0.085714288	17	0	12.155805	8.850853	7.9502516	5.1367512	0	313.33301	22	0	16	0	0	0	1	4	0	1	24	15.742276	10.664926	10.4812	7.4158163	0	0.46637034	5.5849624	118	1.6472926	1.8730344	-1.8730344	0.14983919	0.24897996	49.019615	50.947281	12.254904	0	0	15.068754	0	28.926888	55.532413	0	0	0	33.931049	32.016521	0.70825684	0.54162139	0.23747995	0.29174316	0.45837858	0.054263208	196.68111	150.40688	65.947571	81.016327	127.29055	15.068754	1.872	-1.872	1.872	-1.872	0.15010683	0.24893162	0.70825684	0.54162139	0.23747995	0.29174316	0.45837858	0.054263208	196.68111	150.40688	65.947571	81.016327	127.29055	15.068754	0.15010683	0.24893162	16.84375	6.8571429	3.5916824	12.691062	5.0914226	2.6385727	2.9370708	42.702724	19.757277	8.3604145	2	0	0	0	16	32.016521	0	0	0	190.70776	47.143398	0	3.5808001	0	55.257305	6.8792672	50.935009	0	3.1014678	0	199.22096	0	2.7567475	8.2496204	55.257305	0	54.036476	0	7.9026761	194.07503	0	6.8792672	79.959999	0.82705605	277.69742	378.85339	3.9890001	5.356194	-168.15482	-1081.4453	16.803789	-9.3675604	9.3675604	-1.43021	38.007515	6.4785814	-13.400314	35.681419	0.00374045	-18.472506	0.690813	4.4885073	0.333065	-9.3355474	49.081734	6.6259456	-169.71788	-1068.3267	155.96748	-9.3858299	9.3858299	-1.7785701	1.5575231	3977.3743	3.5628304	5.2297568	-155.38271	-1047.7195	5.3298898	-9.4214802	9.4214802	-1.43352	506.19925	253.57304	252.62622	362.98837	143.21089	474.68872	472.91629	0.94681603	1.7724396	0.5009352	0.49906477	0.71708596	0.28291407	0.93775076	0.93424928	299.58063	1.1550782	0.19595118	3.2495451	1.5436518	1.4384557	271.26562
0	O=C(OC)CCc1ccc(OC)c(O)c1	77.5	10	0.5	1	5	3.0479109	7.47328	414	19	6	29	41.524731	1.4318873	14	8	0.27586207	6	29	1	8	0.27586207	22	0	8.818223	7.1462646	4.5976167	2.9451406	1	210.22899	15	0	11	0	0	0	0	4	0	0	15	11.259149	7.8449349	7.1682339	3.7828231	0	0.56650949	4.9068904	68	2.2402685	1.4600637	-1.4600637	0.17959397	0.24468982	75.758171	38.388474	16.917038	0	10.324173	14.708499	0	35.419662	12.254904	0	0	0	13.566921	12.775052	0.77674156	0.32165316	0.11447413	0.22325844	0.67834687	0.10878431	178.73825	74.016541	26.341974	51.374645	156.09636	25.032671	1.46	-1.46	1.46	-1.46	0.17945206	0.24452055	0.77674156	0.32165316	0.11447413	0.22325844	0.67834687	0.10878431	178.73825	74.016541	26.341974	51.374645	156.09636	25.032671	0.17945206	0.24452055	13.066667	6.5540166	4.1652894	10.32718	5.0851974	3.1831889	3.50105	31.903103	20.094898	5.6547508	2	0	0	1	8	13.566921	0	0	0	152.56787	36.633049	13.566921	1.5063699	36.385113	7.7454643	34.862103	0	3.185575	89.636139	0	52.929554	18.868406	10.486856	5.4995799	34.862103	36.385113	0	13.672431	0	90.666367	7.7454643	70.767738	55.759998	0.74538809	230.1129	282.03964	1.706	0.26345778	-125.0241	-666.54388	-155.29498	-8.7867002	8.7867002	0.18172	41.135529	10.733876	-0.24481048	27.322235	0.017603727	-7.3839669	0.58699501	2.2621369	0.11552698	0.21268229	27.567047	0.59580785	-125.48509	-661.64502	-152.61807	-8.7006598	8.7006598	-0.025459999	0.34136981	2660.782	3.55761	0.32690212	-116.81595	-654.76862	-148.66589	-8.8780899	8.8780899	0.10303	442.85767	334.76288	108.09479	354.10629	88.751389	488.75381	157.81839	226.66811	330.93542	0.75591528	0.2440847	0.79959387	0.20040612	1.1036364	0.35636368	246.18561	1.0381678	0.031406365	3.6466701	1.2244297	0.6462571	202.5
0	ClCc1cc(CCl)c(C)cc1OC	77.5	7	0.42857143	0.75	4	2.5234036	7.1130562	240	19	6	25	37.857574	1.514303	12	5	0.2	6	25	0	5	0.2	19	0	9.2449493	6.5689139	5.0777473	2.8618073	1	219.11099	13	0	10	2	0	0	0	1	0	0	13	9.8449354	7.1378284	6.2230754	3.6935067	0	0.6193822	4.7004399	60	2.5726941	0.78188962	-0.78188962	0.1027919	0.44455767	65.867882	40.79797	0	0	0	0	0	37.628201	12.254904	59.163895	0	0	0	2.503756	0.98852628	0.5111928	0.01147372	0.01147372	0.4888072	0	215.71284	111.55075	2.503756	2.503756	106.66585	0	0.78299999	-0.78100002	0.78299999	-0.78100002	0.10217114	0.4455826	0.98852628	0.5111928	0.01147372	0.01147372	0.4888072	0	215.71284	111.55075	2.503756	2.503756	106.66585	0	0.10217114	0.4455826	11.076923	5.0242214	2.4793389	11.436269	5.2018061	2.5730534	4.5760965	30.763515	15.874484	5.7496758	0	0	0	0	11	0	0	0	0	198.71278	10.962276	0	4.01402	10.999887	0	0	0	9.5567245	35.383869	0	35.286369	0	155.23361	5.7255001	0	10.999887	0	14.800153	0	73.653244	0	147.00717	9.2299995	0.81405509	218.2166	269.15991	3.6819999	2.5520432	-109.01589	-553.94128	-51.847481	-9.1097403	9.1097403	-0.12857001	36.917725	7.1046433	-0.11849813	25.545586	0.009420144	-2.0975668	0.47080216	2.8393006	0.040699605	0.94797206	25.664083	2.9158282	-107.57049	-547.40509	-54.00922	-9.2817097	9.2817097	-0.64089	0.42443845	1927.0819	2.965637	2.2342896	-99.614334	-542.04218	-44.811531	-9.1771202	9.1771202	-0.22218999	417.89105	235.73769	182.15338	416.56577	1.3252863	184.58261	142.2618	53.584309	42.32082	0.56411278	0.43588722	0.99682862	0.003171368	0.44170031	0.34042794	236.67378	1.0492408	0.069703236	2.3602841	1.8658186	0.62314737	208.82812
0	OC(CCC)C(O)(CC)C1CCCCC1	77.5	8	0.5	1	4	2.6868107	7.536015	356	23	0	41	47.342484	1.1546947	26	9	0.21951219	0	41	0	9	0.21951219	41	0	10.205982	9.3115549	6.5516677	6.0698619	0	214.349	15	0	13	0	0	0	0	2	0	0	15	11.311555	9.3115549	7.1472125	6.0698619	0	0.56650949	4.9068904	70	2.6333122	1.2677016	-1.2677016	0.16587713	0.30680987	98.103882	9.1703148	0	0	20.648346	0	0	34.805252	72.300606	0	0	0	0	15.535081	0.85559177	0.48946056	0.062000576	0.14440823	0.51053941	0.082407638	214.38005	122.64095	15.535081	36.183426	127.92254	20.648346	1.2690001	-1.2690001	1.2690001	-1.2690001	0.16548464	0.30654058	0.85559177	0.48946056	0.062000576	0.14440823	0.51053941	0.082407638	214.38005	122.64095	15.535081	36.183426	127.92254	20.648346	0.16548464	0.30654058	13.066667	5.915	2.9822485	13.066667	5.915	2.9822485	5.1526222	41.820618	28.423382	6.3074093	2	0	0	2	13	0	0	0	0	195.95192	0	27.133842	2.8687999	50.770454	0	6.4686494	0	4.4107962	0	0	0	150.94725	66.652031	6.2730598	0	50.770454	4.4107962	6.4686494	0	150.94725	0	66.652031	40.459999	0.64056724	250.56348	334.62375	3.707	0.14135416	-115.60577	-819.98584	-151.8569	-10.33632	10.33632	3.06476	37.258446	9.9537153	1.2286658	23.900633	0	1.5617733	0.54638243	5.6970954	0.068129234	-2.8393824	22.671967	0.12123118	-116.08086	-801.82874	-111.71144	-10.83514	10.83514	2.77934	0.034055665	1668.0096	2.7895782	0.11470833	-109.7353	-807.49341	-132.37352	-10.48565	10.48565	2.85377	451.02869	357.80209	93.226601	399.0795	51.949203	454.05087	118.30455	264.5755	335.74631	0.7933023	0.2066977	0.88482064	0.11517937	1.0067006	0.26229939	277.92938	0.88362873	0.26537412	2.2548621	1.9847776	1.1615803	242.57812
0	O=C1OC(=CC1=Cc1oc(cc1)c1ccc(C)cc1)CC(C)C	77.5	14	0.5	1	7	3.543607	8.7143803	1351	30	11	43	55.697372	1.2952877	20	7	0.15555556	11	45	3	8	0.17777778	31	0	13.628004	12.403259	7.8238745	6.8032537	0	308.37698	23	0	20	0	0	0	0	3	0	0	25	16.396976	13.982763	11.00804	8.7976971	0	0.45137304	5.643856	120	1.4339421	1.5289711	-1.5289711	0.19533588	0.29785457	53.393173	44.790146	16.917038	0	0	14.708499	0	76.468605	88.723511	0	0	0	16.070677	2.503756	0.89385986	0.58603621	0.059234343	0.10614012	0.41396376	0.046905782	280.29248	183.76656	18.574432	33.282932	129.80885	14.708499	1.529	-1.527	1.529	-1.527	0.19555265	0.29796988	0.89385986	0.58603621	0.059234343	0.10614012	0.41396376	0.046905782	280.29248	183.76656	18.574432	33.282932	129.80885	14.708499	0.19555265	0.29796988	17.811199	7.9200001	4.7593293	12.872809	5.6324601	3.3433883	3.1524167	50.94186	26.65414	9.0960217	1	0	0	0	16	13.566921	0	0	0	239.33595	45.091568	0	5.1252198	0	7.7454643	34.862103	0	13.045192	17.93635	0	132.13669	36.511589	99.978043	9.0488005	44.36945	0	4.4107962	17.063398	8.6343956	142.3707	25.388649	99.978043	39.439999	0.6977154	313.57541	441.98105	5.0710001	3.5975618	-164.56088	-1105.606	-27.406759	-8.35215	8.35215	-1.15479	46.450417	22.346094	-2.9541039	26.883772	0.054266825	-3.2556241	-0.4005844	3.653187	0.25109026	-6.0863166	29.837875	3.3978162	-165.00175	-1100.491	-49.69545	-8.4521503	8.4521503	-1.12437	0.45137131	7060.9946	4.7851105	3.3762531	-154.25903	-1088.3805	-47.814301	-8.4492598	8.4492598	-1.18261	602.10919	371.18359	230.92561	543.69409	58.415108	567.53973	352.62341	140.25798	214.91631	0.61647224	0.38352779	0.90298253	0.09701746	0.942586	0.58564693	353.3519	0.97074062	0.015753318	5.2853937	1.6229135	0.66338146	317.67188
0	O=C1OC(C)(C)C2(OC(C)(C)C1CC2)C	77.5	5	0.2	0.25	4	2.135936	7.5902047	288	33	0	35	45.311905	1.2946259	20	5	0.1388889	0	36	1	5	0.1388889	35	0	10.216309	8.9915638	5.6097727	4.5891519	1	212.289	15	0	12	0	0	0	0	3	0	0	16	11.483128	9.0689144	6.680069	4.63381	0	0.59002918	5	88	2.4357357	1.160172	-1.160172	0.23152402	0.31387967	85.307716	0	0	0	0	14.708499	0	111.14101	0	0	0	0	13.566921	5.0075121	0.85512257	0.56463897	0.080852732	0.14487742	0.43536106	0.064024694	196.44873	129.71545	18.574432	33.282932	100.01622	14.708499	1.1619999	-1.16	1.1619999	-1.16	0.23149742	0.31379309	0.85512257	0.56463897	0.080852732	0.14487742	0.43536106	0.064024694	196.44873	129.71545	18.574432	33.282932	100.01622	14.708499	0.23149742	0.31379309	11.484375	3.0178571	1.5555556	10.777512	2.8184605	1.4470625	2.0250661	36.861858	26.65414	5.68327	2	0	0	0	11	16.070677	0	0	0	180.86778	17.212255	0	2.2857001	0	7.7454643	45.861992	0	4.4107962	0	0	0	37.736813	166.63008	5.6464	45.861992	0	4.4107962	0	0	37.736813	7.7454643	166.63008	35.529999	0.70351291	229.73167	301.75565	2.368	4.0293012	-120.28142	-817.46869	-135.75009	-10.58197	10.58197	1.09571	61.148178	16.267061	-2.3267286	23.758596	0.12843895	2.0953798	0.74469125	4.9429035	0.071295753	15.306486	26.085323	3.7151332	-120.73661	-806.64526	-107.51079	-10.84962	10.84962	0.91829997	0.64062136	1161.4036	2.3389871	3.7289581	-113.2797	-804.56079	-142.68822	-10.86888	10.86888	1.00287	397.10992	268.76974	128.34018	350.26465	46.845276	312.31042	148.8746	140.42955	163.43582	0.6768145	0.32318553	0.88203448	0.11796551	0.78645843	0.37489522	239.09006	0.9733144	0.42734927	2.0084152	1.4713116	1.3129404	218.10938
0	O=C(Nc1ccccc1OC)c1[nH0]cc([nH0]c1)C(C)(C)C	77.5	11	0.45454547	0.83333331	6	3.3261323	8.4649563	1010	31	12	40	61.411613	1.5352904	19	9	0.21951219	12	41	1	9	0.21951219	28	0	12.675025	10.464102	6.6848087	4.4047008	0	285.34698	21	0	16	0	0	0	3	2	0	0	22	15.457819	11.629392	9.9140339	5.588335	0	0.46827638	5.4594316	106	1.8087378	1.7804428	-1.7804428	0.15512496	0.19425896	63.386131	93.73793	6.6995511	8.6190128	0	12.949531	0	24.509808	80.752838	0	0	5.6825762	19.249496	2.6406472	0.87266266	0.41742262	0.086644672	0.12733735	0.58257735	0.04069268	277.70526	132.83537	27.57272	40.522251	185.39215	12.949531	1.7819999	-1.784	1.7819999	-1.784	0.15488215	0.19394618	0.87266266	0.41742262	0.086644672	0.12733735	0.58257735	0.04069268	277.70526	132.83537	27.57272	40.522251	185.39215	12.949531	0.15488215	0.19394618	17.355371	7.5130072	4.7333822	12.844377	5.4695601	3.4025567	3.3453853	45.733067	26.944933	8.2456074	3	0	0	1	11	24.932074	0	0	5.6825762	227.71677	44.01046	0	3.0350001	10.999887	56.840595	0	0	29.375711	35.383869	0	105.00145	0	107.97822	8.1679201	23.862217	44.570946	0	10.756924	20.767498	105.00145	5.2587838	135.36191	64.110001	0.71266359	318.22751	400.39508	1.9635299	3.7822948	-154.84229	-1035.6163	-8.9530602	-8.6724796	8.6724796	-0.7942	78.708237	14.24467	3.4906859	55.496258	0.00126923	-0.91977322	2.0606866	5.4762249	0.84901375	1.4291234	52.005573	3.594317	-155.22546	-1031.0215	-13.04441	-8.9386902	8.9386902	-0.84979999	0.53092527	4745.0308	4.0778651	3.7445018	-141.45087	-1014.5414	-22.72789	-8.5432997	8.5432997	-1.03234	552.23975	395.40378	156.83598	491.5455	60.694248	704.6095	279.79538	238.56778	424.81412	0.7160002	0.2839998	0.8900944	0.10990562	1.2759123	0.50665563	324.77457	0.97883946	0.02966905	4.3597565	1.7145505	0.75095528	291.51562
0	O=C(C)CC(=O)c1ccc2ccccc2c1	77.5	9	0.44444445	0.80000001	5	2.9430466	7.6839004	451	22	10	28	36.283421	1.2958364	12	4	0.13793103	11	29	2	4	0.13793103	16	0	9.0650549	8.248559	5.1807394	4.772491	1	212.248	16	0	14	0	0	0	0	2	0	0	17	11.543606	9.5436058	7.6647038	6.5100031	0	0.56510133	5.0874629	80	1.8581153	1.0074822	-1.0074822	0.16897795	0.29504001	23.535469	38.559017	8.458519	8.458519	0	0	0	35.419662	73.529427	0	0	0	27.133842	0	0.87385148	0.63266593	0.12614849	0.12614849	0.3673341	0	187.9606	136.08293	27.133842	27.133842	79.01152	0	1.007	-1.008	1.007	-1.008	0.16881827	0.29464287	0.87385148	0.63266593	0.12614849	0.12614849	0.3673341	0	187.9606	136.08293	27.133842	27.133842	79.01152	0	0.16881827	0.29464287	12.456747	5.5576558	3.25	8.3726683	3.625654	2.0728967	1.8972749	34.245518	15.034484	6.3990588	2	0	0	0	12	27.133842	0	0	0	162.50203	16.917038	0	3.0016	0	11.375222	23.862217	0	27.047791	0	0	128.64822	18.868406	33.326015	6.3576498	47.724434	0	0	3.185575	5.1459289	142.3707	11.375222	33.326015	34.139999	0.70523298	215.09445	300.96152	2.661	4.8304796	-112.64897	-636.33972	-31.214899	-9.1002197	9.1002197	-0.92377001	40.638897	2.7146678	-1.722497	33.357845	0.025544198	-2.3181636	0.54796058	3.5618186	0.11289853	0.43105853	35.080341	4.5253406	-112.87243	-630.52185	-29.130341	-8.9455299	8.9455299	-0.94079	0.77813447	2391.1204	3.3564403	4.5709467	-105.39294	-624.06555	-37.221569	-9.19172	9.19172	-1.00019	432.10406	227.17041	204.93367	376.59244	55.511635	228.7606	206.57314	22.236734	22.187458	0.52573079	0.47426924	0.87153178	0.1284682	0.5294109	0.4780634	240.33315	0.97880614	0.031962153	3.3457708	1.4571176	0.59815568	216.84375
0	O=C(O)C(C)(C)CCc1cc(C)ccc1C	77.5	8	0.5	1	4	2.8870716	7.6941705	460	22	6	36	44.375771	1.2326603	20	9	0.25	6	36	1	9	0.25	29	0	10.501726	9.6462641	5.6228714	5.1951408	0	220.312	16	0	14	0	0	0	0	2	0	0	16	12.344935	10.344935	7.3262043	6.171504	0	0.54356444	5	78	2.4265707	1.1513097	-1.1513097	0.23042016	0.2873804	68.246178	12.796158	0	0	10.324173	14.708499	0	59.31506	76.468605	0	0	0	13.566921	7.7675405	0.82382846	0.59696895	0.081060097	0.17617151	0.40303105	0.095111415	216.826	157.11813	21.334461	46.367134	106.075	25.032671	1.152	-1.151	1.152	-1.151	0.23003472	0.28757602	0.82382846	0.59696895	0.081060097	0.17617151	0.40303105	0.095111415	216.826	157.11813	21.334461	46.367134	106.075	25.032671	0.23003472	0.28757602	14.0625	5.5576558	4.0767999	11.292948	4.392468	3.1836202	3.1002445	39.579861	22.82214	6.6129203	2	0	0	2	13	0	0	0	0	203.3019	14.708499	27.133842	3.3468101	0	7.7454643	23.862217	25.385227	9.5567245	18.868406	0	52.929554	18.868406	133.30406	6.5653801	23.862217	0	25.385227	9.5567245	0	90.666367	7.7454643	133.30406	37.299999	0.65960807	263.19315	334.00439	3.5580001	4.1720695	-117.52116	-748.26056	-102.92938	-8.97295	8.97295	0.49713999	37.799484	3.5409715	-1.0225035	30.121239	0.032698799	-2.8426924	0.34834898	4.6080604	0.049646474	-0.851834	31.143744	3.9049451	-117.88441	-742.48468	-81.119682	-9.1430397	9.1430397	0.10642	0.68758535	2351.6333	3.2671249	4.0480494	-110.84294	-737.15082	-106.97192	-9.0879002	9.0879002	0.37529001	457.20166	281.78372	175.41795	389.59888	67.602791	324.61484	201.90607	106.36577	122.70878	0.61632258	0.38367742	0.85213792	0.14786208	0.71000361	0.44161269	276.1041	0.90821046	0.096333213	3.0038149	1.6715664	0.93231183	242.57812
0	O=C(O)C(CCCc1ccccc1)c1ccccc1	77.5	11	0.45454547	0.83333331	6	3.2462385	8.1807661	790	24	12	37	46.204258	1.2487637	18	7	0.18421052	12	38	1	7	0.18421052	25	0	10.827635	9.9721737	6.5882502	6.1605191	0	254.32899	19	0	17	0	0	0	0	2	0	0	20	13.501789	11.501789	9.2708569	8.1161566	0	0.5023343	5.321928	90	1.7050561	1.3922031	-1.3922031	0.19182767	0.23761788	29.857702	42.653858	0	0	10.324173	14.708499	0	30.521019	122.54904	0	0	0	13.566921	7.7675405	0.8295005	0.64131391	0.0784503	0.17049952	0.35868609	0.092049226	225.58162	174.40453	21.334461	46.367134	97.544235	25.032671	1.3940001	-1.395	1.3940001	-1.395	0.19153515	0.23727599	0.8295005	0.64131391	0.0784503	0.17049952	0.35868609	0.092049226	225.58162	174.40453	21.334461	46.367134	97.544235	25.032671	0.19153515	0.23727599	15.39	8.3232002	5.1199999	11.162408	5.9193668	3.5855834	3.4775994	43.526276	20.635727	7.8129239	2	0	0	2	16	0	0	0	0	212.13605	14.708499	27.133842	3.87767	0	7.7454643	23.862217	25.385227	6.37115	18.868406	4.4107962	176.43184	37.736813	0	7.6198802	23.862217	0	25.385227	10.781946	0	233.03706	7.7454643	0	37.299999	0.67696369	271.94876	375.69073	4.2880001	4.4958496	-132.93506	-849.64246	-58.804482	-9.3030996	9.3030996	-0.11543	43.73777	3.8742518	-0.15702213	38.828712	0.029562049	-2.7773442	0.23502228	4.8641882	1.9829606	-4.0939655	38.985733	4.31463	-133.22565	-842.26349	-43.684731	-9.2526503	9.2526503	-0.28016999	0.67536974	4175.9854	4.0521131	4.3885856	-124.84968	-834.84717	-55.044239	-9.4092197	9.4092197	-0.24788	519.85547	296.44061	223.41489	442.56473	77.290749	413.23819	311.66376	73.025719	101.57443	0.57023656	0.42976344	0.85132265	0.14867736	0.79490978	0.59952003	302.45773	0.95691097	0.069944151	3.8961833	1.3182782	1.0304219	265.78125
0	O=C(O)CC1CCC(OC)CC1	77.5	8	0.5	1	4	2.7511475	6.8165073	217	13	0	28	37.321724	1.3329188	16	5	0.17857143	0	28	1	5	0.17857143	27	0	7.4539447	6.1902347	4.4664764	3.3947949	0	172.224	12	0	9	0	0	0	0	3	0	0	12	8.9746914	6.2675848	5.7195454	3.4494898	0	0.65002245	4.5849624	54	2.174844	1.1556077	-1.1556077	0.22486268	0.32862771	80.618217	21.966473	0	0	10.324173	14.708499	0	34.805252	0	0	0	0	13.566921	10.271297	0.73762125	0.31484595	0.12798299	0.26237878	0.68515402	0.13439579	137.38994	58.643471	23.838217	48.870888	127.61736	25.032671	1.156	-1.154	1.156	-1.154	0.22491349	0.32928944	0.73762125	0.31484595	0.12798299	0.26237878	0.68515402	0.13439579	137.38994	58.643471	23.838217	48.870888	127.61736	25.032671	0.22491349	0.32928944	10.083333	4.8888888	3.515625	9.3023129	4.4745021	3.1975899	3.4686015	28.914688	20.365313	4.6283131	3	0	0	2	8	2.503756	0	0	0	125.36796	14.708499	27.133842	1.6663001	0	7.7454643	41.330753	25.385227	4.4107962	35.383869	0	0	94.342026	0	4.5007801	34.862103	0	29.796022	6.4686494	0	94.342026	7.7454643	35.383869	46.529999	0.71692777	186.26083	240.22502	1.625	4.7788525	-101.29017	-538.37585	-166.92268	-10.54558	10.54558	1.04619	15.278916	4.0097799	-0.88022667	13.061975	0.010905379	-5.5480466	0.21563374	1.5612274	0.051145487	-3.5806055	13.942202	4.6428766	-101.71588	-532.89264	-148.23187	-10.97182	10.97182	0.92205	0.8175661	1444.6088	2.8961983	4.6355004	-95.211357	-529.29309	-156.16545	-10.75241	10.75241	1.01464	378.42517	294.62354	83.80162	277.60602	100.81914	340.58481	96.707069	210.82191	243.87775	0.7785517	0.22144833	0.73358238	0.26641765	0.90000576	0.25555137	209.64546	0.98369795	0.10554035	2.5240693	1.2775861	0.81999379	175.07812
0	N#Cc1c(N)[nH0]([nH0]c1C)Cc1ccccc1	77.5	9	0.44444445	0.80000001	5	2.9147141	7.6899428	449	22	11	28	40.566837	1.4488156	12	5	0.1724138	11	29	0	5	0.1724138	17	1	9.0128489	7.0938582	4.9899602	3.5142369	0	212.256	16	0	12	0	0	0	4	0	0	0	17	11.543606	8.2591486	7.7195454	4.8770099	0	0.56510133	5.0874629	80	1.8656895	1.241634	-1.241634	0.10095953	0.23030752	12.796158	49.749577	50.936634	0	0	0	0	20.956217	61.274521	0	27.163528	0	6.6511192	0	0.97102261	0.50558323	0.028977407	0.028977407	0.49441677	0	222.87663	116.04539	6.6511192	6.6511192	113.48237	0	1.24	-1.2410001	1.24	-1.2410001	0.10080645	0.2304593	0.97102261	0.50558323	0.028977407	0.028977407	0.49441677	0	222.87663	116.04539	6.6511192	6.6511192	113.48237	0	0.10080645	0.2304593	12.456747	5.5576558	2.8311112	8.205308	3.5473795	1.7645372	1.8192087	33.521515	15.098484	6.2648497	2	0	0	1	10	27.163528	0	0	17.742489	153.46701	17.890114	0	1.960104	32.897186	18.439579	0	47.661102	9.1278973	0	0	88.215919	0	54.093513	6.1840401	0	49.498936	0	25.729645	2.3279202	139.55269	0	33.326015	67.629997	0.71259785	229.52776	297.86224	1.319	4.8260598	-109.56506	-648.41162	119.4017	-9.0003204	9.0003204	-0.12147	25.107023	4.1111302	-0.6672045	18.367325	0.010660063	-2.5650368	0.3110998	1.8997033	0.36606196	0.40710384	19.034531	4.290843	-109.75372	-645.29138	87.560303	-9.5185804	9.5185804	-0.26704001	0.23507519	2004.2421	3.0728765	4.6347899	-97.718788	-629.54852	98.613533	-9.2690201	9.2690201	-0.30502	442.86996	268.50751	174.36244	435.24258	7.6273837	332.94931	216.38379	94.145065	116.56552	0.60628974	0.39371026	0.98277736	0.017222626	0.75179929	0.48859441	250.48514	0.99040419	0.13508914	2.7611856	1.6733389	1.0148592	214.3125
0	OC1(C)Cc2ccccc21	78	5	0.40000001	0.66666669	3	2.1091723	6.3333778	108	11	6	20	24.689957	1.2344978	10	2	0.095238097	6	21	0	2	0.095238097	15	0	5.9637213	5.5165076	3.5080638	3.284457	0	134.17799	10	0	9	0	0	0	0	1	0	0	11	7.1902347	6.1902347	4.7003069	4.2003069	0	0.76016748	4.4594316	56	2.0479777	0.70329297	-0.70329297	0.29947323	0.54585564	30.028244	17.061544	0	0	10.324173	0	0	23.164757	49.019615	0	0	0	0	7.7675405	0.86829543	0.5820362	0.05654636	0.13170457	0.41796377	0.075158209	119.27416	79.951912	7.7675405	18.091713	57.41396	10.324173	0.70300001	-0.70300001	0.70300001	-0.70300001	0.30014226	0.54623044	0.86829543	0.5820362	0.05654636	0.13170457	0.41796377	0.075158209	119.27416	79.951912	7.7675405	18.091713	57.41396	10.324173	0.30014226	0.54623044	6.6942148	1.9930795	0.92561984	5.1486006	1.4826832	0.66991454	0.76337433	23.309931	10.93207	4.0287161	1	0	0	1	9	0	0	0	0	112.868	0	13.566921	1.76167	25.385227	0	0	0	6.37115	18.868406	0	70.572739	0	33.326015	3.9833801	0	25.385227	0	6.37115	0	89.441139	0	33.326015	20.23	0.6818555	137.36588	196.78362	1.818	1.4135958	-69.768051	-341.7916	8.8016005	-9.37953	9.37953	0.39965999	25.570017	6.7863746	-0.55106455	15.727302	0.000296265	-0.5925082	-0.59344012	1.8790411	0.04596201	1.7704443	16.278366	1.4172512	-69.974335	-340.8569	-7.94662	-9.3433599	9.3433599	0.152	0.3350797	605.8183	2.124861	1.3202314	-65.610893	-334.80707	-0.29767001	-9.48489	9.48489	0.27076	328.13416	211.35287	116.78127	285.66049	42.473648	148.58107	82.097237	94.571602	66.483833	0.64410508	0.35589492	0.87056011	0.12943989	0.45280588	0.25019413	167.19667	0.91922414	0.14838499	2.0439448	1.3517989	0.78734338	145.96875
0	Brc1cccc2cc(ccc12)C=O	78	7	0.42857143	0.75	4	2.5356405	7.097064	234	19	10	20	28.73333	1.4366665	7	1	0.047619049	11	21	1	1	0.047619049	9	0	8.413661	6.0414519	4.7384086	3.520726	1	235.08	13	1	11	0	0	0	0	1	0	0	14	9.2591486	7.2591486	6.3088617	5.0244045	0	0.64772749	4.8073549	66	1.9820845	0.67366415	-0.67366415	0.22298484	0.43894234	4.4607477	25.592316	4.2653861	18.504883	0	0	0	72.551735	49.019615	0	0	0	13.566921	0	0.9278208	0.71896744	0.072179213	0.072179213	0.28103256	0	174.39468	135.13828	13.566921	13.566921	52.823334	0	0.67299998	-0.67400002	0.67299998	-0.67400002	0.22288261	0.43916914	0.9278208	0.71896744	0.072179213	0.072179213	0.28103256	0	174.39468	135.13828	13.566921	13.566921	52.823334	0	0.22288261	0.43916914	9.5510206	4.0221605	1.92	7.7661924	3.2089069	1.5071923	1.9169991	27.879551	9.9004488	5.6678262	1	0	0	0	12	13.566921	0	0	0	169.41212	0	0	3.4881001	0	0	20.14522	0	27.047791	0	0	114.06014	0	45.954094	5.77595	23.862217	0	0	3.185575	8.2010336	105.85911	0	66.099312	17.07	0.92014045	187.96161	255.48273	3.888	3.4525685	-94.42556	-457.39014	16.686609	-9.1047096	9.1047096	-1.05282	38.276501	2.2718756	0.54398477	32.076756	0.0000882	-2.0962553	0.26272404	3.6641636	0.029685594	0.000896208	31.53277	3.2959652	-94.270172	-455.63187	12.56582	-9.0295095	9.0295095	-1.05992	0.59973508	1941.1919	2.8736005	3.1077726	-89.213081	-448.94989	15.87589	-9.2125902	9.2125902	-1.0844001	377.81375	156.37589	221.43785	344.65744	33.1563	105.24097	149.24911	65.061974	44.008148	0.41389677	0.58610326	0.9122417	0.087758318	0.27855253	0.3950336	204.22725	1.230081	0.00000177	2.4469984	1.5877395	0.003253534	191.10938
0	Cc1ccc(cc1)CCc1ccc(C)cc1	78	11	0.45454547	0.83333331	6	3.1719527	7.6433506	508	19	12	34	33.915085	0.99750257	18	5	0.14285715	12	35	0	5	0.14285715	23	0	10.033015	10.033015	5.8498411	5.8498411	0	210.31999	16	0	16	0	0	0	0	0	0	0	17	11.380469	11.380469	7.7371836	7.7371836	0	0.56510133	5.0874629	78	1.6123732	0.78930646	-0.78930646	0.078596964	0.07421755	42.653858	34.123089	0	0	0	0	0	59.31506	102.45631	0	0	0	0	0	1	0.67814928	0	0	0.32185072	0	238.54832	161.77138	0	0	76.776947	0	0.792	-0.79000002	0.792	-0.79000002	0.078282826	0.074683547	1	0.67814928	0	0	0.32185072	0	238.54832	161.77138	0	0	76.776947	0	0.078282826	0.074683547	12.456747	6.0743804	4.0767999	9.0254297	4.2972898	2.8326099	2.4240556	40.162273	19.677727	7.0146976	0	0	0	0	16	0	0	0	0	225.73601	0	0	4.0885801	0	0	0	0	12.7423	37.736813	0	141.14548	0	66.652031	6.9766002	0	0	0	12.7423	0	178.88228	0	66.652031	0	0.615762	238.54832	341.56055	5.3216	0.006557439	-99.588356	-621.9032	19.700291	-9.0114002	9.0114002	0.35154	39.577888	1.0915984	-0.45109665	34.616993	0.031605154	-0.4555476	0.012884544	3.5350344	0.049656898	0.28977275	35.068089	0.007483315	-99.761856	-619.70886	22.77265	-9.0768003	9.0768003	0.05099	0.001858408	3153.937	3.8724537	0.014866069	-94.248558	-611.98749	18.5249	-9.1819201	9.1819201	0.22869	489.23029	299.77591	189.45439	489.23029	0	237.42252	149.66898	110.3215	87.75354	0.61275005	0.38724992	1	0	0.48529807	0.30592746	276.02753	0.85365802	0.022533067	4.0836143	1.2714967	0.61299211	246.375
0	[S+2]([O-])([O-])(OCC(O[S+2]([O-])([O-])C)C1OC(=O)C(OC)=C1OC)C	78	9	0.44444445	0.80000001	5	3.0137844	8.6698675	1022	30	0	38	66.982681	1.7627022	16	12	0.31578946	0	38	2	12	0.31578946	36	0	13.89378	7.3618073	9.3728189	1.5302567	1	360.35999	22	0	10	0	0	0	0	10	0	2	22	17.129393	7.5938582	9.9814939	1.7415817	0	0.43949699	5.4594316	110	2.8939731	2.7267339	-2.7267339	0.11731748	0.12718418	77.742767	57.788197	38.955765	49.905998	0	0	14.708499	0	0	0	0	64.033043	25.960871	5.0075121	0.67162806	0.28434801	0.28434801	0.32837191	0.71565199	0.044023894	224.39273	95.001427	95.001427	109.70993	239.10123	14.708499	2.727	-2.7279999	2.727	-2.7279999	0.11734506	0.12719941	0.67162806	0.28434801	0.28434801	0.32837191	0.71565199	0.044023894	224.39273	95.001427	95.001427	109.70993	239.10123	14.708499	0.11734506	0.12719941	20.045454	7.7134986	6.2040815	21.31214	8.2254314	6.6301284	7.9682517	42.088688	40.981312	7.288393	7	0	0	0	7	87.490158	0	0	0	173.0614	62.162373	0	-1.2628	0	104.08884	104.0563	20.926258	0	144.63693	0	0	0	0	7.1436601	170.29608	0	0	23.424154	0	0	28.671722	151.31638	131.5	0.97461122	334.10266	369.74744	-1.22952	5.4316778	-220.80847	-1455.0933	-350.02649	-9.2424803	9.2424803	-0.96070999	26.578815	19.12126	-9.9018393	4.7710013	0.002807176	-21.17238	0.54126692	1.0033489	0.8674013	1.139133	14.67284	5.9820108	-224.2318	-1430.8988	-66.080719	-9.4367104	9.4367104	-2.2309999	2.0565825	4331.895	3.4671345	5.4613824	-205.50835	-1415.193	-357.58603	-9.3343601	9.3343601	-0.34303999	552.59387	385.7117	166.88216	371.65152	180.94234	1051.8358	455.25452	218.82954	596.5813	0.69800216	0.30199784	0.67255819	0.32744181	1.9034519	0.82385015	335.85016	1.3222704	0.19265315	2.9635067	2.0822542	1.3007504	272.53125
0	ON=C(c1ccccc1)c1ccc(O)cc1	78	9	0.44444445	0.80000001	5	2.87918	7.7015262	442	22	12	27	40.2225	1.4897221	11	4	0.14285715	12	28	1	5	0.17857143	15	0	8.5377932	7.1961522	4.8792644	4.2320509	0	213.23599	16	0	13	0	0	0	1	2	0	0	17	11.380469	8.6733618	7.8088617	6.1161566	0	0.56510133	5.0874629	78	1.8943249	1.2117245	-1.2117245	0.20353937	0.29695868	4.4170794	46.846992	6.6995511	0	20.648346	0	0	24.509808	85.784325	10.885262	0	0	11.166143	7.7675405	0.81903297	0.64059001	0.086563855	0.18096706	0.35940999	0.0944032	179.14302	140.11308	18.933683	39.582027	78.611969	20.648346	1.21	-1.21	1.21	-1.21	0.20413223	0.29752067	0.81903297	0.64059001	0.086563855	0.18096706	0.35940999	0.0944032	179.14302	140.11308	18.933683	39.582027	78.611969	20.648346	0.20413223	0.29752067	12.456747	6.0743804	3.25	8.4477739	4.0011735	2.0941439	2.1125631	32.918724	12.025277	6.2895885	3	0	0	2	11	10.885262	0	0	0	146.69353	15.158071	30.532444	2.6187999	25.385227	2.7567475	25.604103	0	6.37115	19.399862	0	158.78867	0	5.2434282	6.2816601	0	44.785088	25.604103	11.614578	0	158.78867	2.7567475	0	52.82	0.72618359	218.72505	293.63922	3.359	1.2250106	-115.4062	-651.42853	11.27219	-9.0746002	9.0746002	0.21699999	59.883091	3.9354634	1.1252825	32.902962	0.002115095	-4.2411528	0.76346791	2.2399597	3.2341235	20.039124	31.777678	1.2713221	-115.66901	-647.82159	-8.4017496	-8.9443703	8.9443703	0.036040001	0.34500664	1954.152	3.0272543	1.2932571	-106.53551	-636.1817	13.22139	-9.2139797	9.2139797	0.11599	436.54456	237.04198	199.50259	337.20203	99.342522	286.8208	241.39813	37.539383	45.422657	0.54299605	0.45700395	0.77243441	0.22756559	0.65702522	0.55297476	242.29335	1.0149564	0.23812683	2.7438869	1.4018621	1.3389685	210.09375
0	O=C1N2C(C)=CC=CC2=Cc2ccccc12	78	7	0.42857143	0.75	4	2.5904255	7.7323394	385	28	6	27	37.025246	1.3713053	11	1	0.034482758	6	29	4	1	0.034482758	19	0	8.9742641	8.1188021	5.2736621	4.3987174	0	209.248	16	0	14	0	0	0	1	1	0	0	18	11.120955	9.5436058	7.7708569	6.1935067	0	0.58587331	5.1699252	88	1.8120431	0.97473437	-0.97473437	0.27049661	0.28823569	21.704248	40.822639	0	0	0	12.949531	0	69.97583	49.019615	0	0	0	13.566921	0	0.87254083	0.63720024	0.065213419	0.12745917	0.36279973	0.062245753	181.52234	132.56236	13.566921	26.516451	75.476418	12.949531	0.97399998	-0.97600001	0.97399998	-0.97600001	0.27104723	0.28790984	0.87254083	0.63720024	0.065213419	0.12745917	0.36279973	0.062245753	181.52234	132.56236	13.566921	26.516451	75.476418	12.949531	0.27104723	0.28790984	11.111111	4.3491125	1.8612126	7.2532282	2.7490432	1.1481311	1.2462149	33.876724	14.963277	6.3023772	1	0	0	0	11	13.566921	0	0	0	160.29349	26.348633	0	2.9568999	0	8.3830976	0	0	30.233366	5.513495	0	123.50229	17.643185	33.326015	6.3485498	23.862217	3.1243138	0	11.884645	0	123.50229	22.901968	33.326015	20.309999	0.70243889	208.03879	297.88782	3.1600001	2.1688352	-107.10022	-643.19586	36.293339	-7.8434401	7.8434401	-0.59144002	52.61779	3.848526	-0.69683605	43.453495	0.0000745	-1.565975	1.6899205	5.0078993	0.035248227	-1.3821251	44.150333	2.123064	-107.24417	-639.28778	31.76371	-7.9071002	7.9071002	-0.66478002	0.49085188	1644.1189	2.8030829	2.1511517	-99.005905	-627.47736	21.348181	-7.92939	7.92939	-0.76536	407.8938	226.84824	181.04558	380.66348	27.230312	220.95018	176.70049	45.802654	44.249695	0.55614531	0.44385469	0.93324167	0.066758342	0.54168552	0.43320218	224.89877	0.96309757	0.007402778	2.8345106	1.7858622	0.24387957	217.26562
0	O=C1c2ccccc2CC2CCCC(O)=C12	78.5	7	0.42857143	0.75	4	2.5904255	7.7323394	385	28	6	30	38.60078	1.2866926	14	1	0.03125	6	32	2	1	0.03125	24	0	9.0706406	8.2151785	5.8173599	5.3896289	0	214.26399	16	0	14	0	0	0	0	2	0	0	18	11.120955	9.1209555	7.7708569	6.6161566	0	0.58587331	5.1699252	88	1.8084176	1.0416737	-1.0416737	0.2082153	0.34915867	42.805553	25.520063	0	8.458519	10.324173	0	0	37.013794	49.019615	0	0	0	13.566921	7.7675405	0.83721071	0.55208749	0.10970218	0.16278927	0.44791248	0.053087082	162.81755	107.36787	21.334461	31.658634	87.108307	10.324173	1.041	-1.0420001	1.041	-1.0420001	0.20845342	0.34932822	0.83721071	0.55208749	0.10970218	0.16278927	0.44791248	0.053087082	162.81755	107.36787	21.334461	31.658634	87.108307	10.324173	0.20845342	0.34932822	11.111111	4.3491125	1.8612126	8.4428749	3.2387052	1.3650938	1.7089989	35.579102	16.262897	6.2261553	2	0	0	2	12	0	0	0	0	135.30211	16.917038	27.133842	3.03757	0	5.6876111	0	25.385227	34.644161	27.297409	0	70.572739	56.605217	0	6.1472301	23.862217	0	29.796022	14.800153	0	146.04636	5.6876111	0	37.299999	0.71347475	194.47618	300.31055	2.5020001	5.1857052	-113.8791	-701.2804	-55.56995	-9.6668701	9.6668701	-0.63462001	206.24953	119.30591	2.1213114	69.170692	0.10523564	-4.749784	0.18866022	23.123287	169.56924	-5.3671007	66.99395	2.4164796	-114.15363	-694.91351	-57.125751	-9.5328503	9.5328503	-0.45964	0.88310927	1785.1478	2.8864398	3.0474148	-106.75375	-688.12415	-53.85247	-9.6549301	9.6549301	-0.37709001	417.89944	273.79568	144.10376	351.39362	66.505814	285.0213	150.15611	129.69193	134.8652	0.65517122	0.34482878	0.84085691	0.15914311	0.68203324	0.35931158	232.70711	1.0017456	0.042891975	2.836935	1.6499872	0.58753997	213.89062
0	Brc1ccc2oc(CCC(=O)C)c(c2c1)c1oc(C)cc1	78.5	9	0.44444445	0.80000001	5	3.0269096	8.5168753	888	30	14	36	53.272186	1.4797829	15	6	0.15789473	15	38	1	6	0.15789473	22	0	13.489671	10.300965	7.6084256	5.6058245	1	347.20801	21	1	17	0	0	0	0	3	0	0	23	14.982763	11.568549	10.041714	7.2540202	0	0.48250595	5.523562	112	1.7238977	1.4132484	-1.4132484	0.0983878	0.32538679	64.517235	23.535469	42.292599	0	0	0	0	98.769875	43.624847	0	0	0	13.566921	5.0075121	0.93623924	0.55256152	0.063760765	0.063760765	0.44743848	0	272.74002	160.96916	18.574432	18.574432	130.34531	0	1.4170001	-1.4119999	1.4170001	-1.4119999	0.098094568	0.32577905	0.93623924	0.55256152	0.063760765	0.063760765	0.44743848	0	272.74002	160.96916	18.574432	18.574432	130.34531	0	0.098094568	0.32577905	15.879017	6.6299357	3.5045972	12.776382	5.2724533	2.7620611	3.2077563	45.377895	22.478106	8.6020842	1	0	0	0	13	13.566921	0	0	0	219.77049	47.30011	0	5.3585901	0	5.6876111	23.862217	0	10.897642	37.883099	0	107.3146	18.868406	112.60612	8.6078997	42.876907	0	0	10.897642	19.098675	125.95274	5.6876111	112.60612	43.349998	0.86031419	291.31445	403.58279	3.767	2.9882572	-160.23795	-1035.8256	-22.657909	-8.6201496	8.6201496	-0.67866999	20.72448	4.1214037	-5.3101234	13.791006	0.049413543	-4.0798326	-0.022243096	1.5905573	0.078593999	1.1943429	19.10113	2.4975967	-160.39038	-1029.7495	-58.436352	-8.67556	8.67556	-0.75883001	1.2998019	5476.543	3.971535	2.5789897	-150.82928	-1021.0215	-43.02335	-8.7010498	8.7010498	-0.74769998	531.84796	275.23477	256.61316	488.29736	43.550575	390.00766	362.3378	18.621597	27.669868	0.51750648	0.48249349	0.9181146	0.08188539	0.73330671	0.68128079	330.55276	1.1624457	0.041451309	3.1059995	2.1477814	0.63236892	298.6875
0	o1c(C)ccc1C(c1cc(OC)c(OC)cc1N)c1oc(C)cc1	78.5	10	0.5	1	5	3.0960913	8.9220734	1238	37	16	45	66.184097	1.4707578	21	10	0.21276596	16	47	0	10	0.21276596	31	0	14.251796	12.041451	7.6720099	5.342093	0	327.38	24	0	19	0	0	0	1	4	0	0	26	17.26722	13.438793	11.528407	7.0873537	0	0.43739632	5.7004399	126	1.7919538	2.0572	-2.0572	0.060241945	0.22544931	82.287186	55.45002	67.989143	0	0	0	0	113.23331	0	0	0	0	0	16.666143	0.95034307	0.38703656	0.04965692	0.04965692	0.61296344	0	318.95966	129.89946	16.666143	16.666143	205.72635	0	2.0580001	-2.056	2.0580001	-2.056	0.060252674	0.22568093	0.95034307	0.38703656	0.04965692	0.04965692	0.61296344	0	318.95966	129.89946	16.666143	16.666143	205.72635	0	0.060252674	0.22568093	18.781065	8.1314831	4.0655999	14.031412	5.9920802	2.9663625	3.5032225	51.750652	29.961348	9.2882462	0	0	0	1	12	0	0	0	17.742489	229.40181	67.465691	0	4.2690401	54.896965	0	0	0	24.980858	89.782425	4.4107962	105.85911	0	79.89563	9.1793404	19.014692	21.999775	0	39.87851	2.7567475	138.75629	0	137.41977	70.760002	0.7237041	335.62579	452.36719	2.4447401	1.7475036	-182.439	-1342.9819	-47.253819	-8.1398602	8.1398602	0.33232	67.276581	19.610331	-1.9392706	30.422033	0.053458951	-6.3391619	0.87298709	4.0504527	0.45604721	12.26732	32.361305	3.0491529	-183.01221	-1330.7858	-76.442497	-8.3803701	8.3803701	-0.00734	0.93198657	4398.7817	3.6655583	1.4132438	-169.5193	-1321.0798	-65.800079	-8.2594995	8.2594995	0.20706999	608.56915	445.61966	162.94949	580.46149	28.107681	917.08527	335.02417	282.67017	582.0611	0.73224163	0.2677584	0.95381349	0.046186503	1.5069532	0.55051124	365.17133	0.99234247	0.26367709	3.0349028	2.4684515	1.5584073	329.90625
0	O=C(c1ccc(OC)cc1)c1ccc(OC)c(OC)c1	78.5	12	0.5	1	6	3.2681844	8.3289042	862	31	12	36	50.117302	1.3921472	16	8	0.21621622	12	37	1	8	0.21621622	24	0	11.674445	10.041451	6.1006427	4.059401	0	272.29999	20	0	16	0	0	0	0	4	0	0	21	14.53517	11.413849	9.6894016	5.7659864	0	0.48464775	5.3923173	98	1.8602892	1.5793475	-1.5793475	0.12234291	0.2202884	79.410049	76.704697	16.917038	8.458519	0	0	0	85.784325	0	0	0	0	13.566921	7.5112681	0.9269014	0.37059641	0.073098607	0.073098607	0.62940359	0	267.27463	106.86252	21.07819	21.07819	181.49031	0	1.58	-1.577	1.58	-1.577	0.1221519	0.22067216	0.9269014	0.37059641	0.073098607	0.073098607	0.62940359	0	267.27463	106.86252	21.07819	21.07819	181.49031	0	0.1221519	0.22067216	16.371881	7.8520408	4.0233746	12.084268	5.695106	2.8809087	3.4410594	42.03669	24.197311	7.716011	1	0	0	0	12	13.566921	0	0	0	222.05183	41.345345	0	2.9433999	32.999664	5.6876111	0	0	30.233366	106.1516	0	123.50229	0	15.730285	7.59725	23.862217	32.999664	0	22.101435	0	123.50229	5.6876111	106.1516	44.759998	0.72666907	288.35281	374.72351	3.0757401	4.3646593	-153.8869	-957.24335	-89.599953	-9.1639996	9.1639996	-0.41832	87.556282	18.162619	1.8730732	50.148418	0.034387477	-2.464906	1.8082025	3.331347	0.15145206	14.071307	48.275345	4.0846186	-154.34134	-949.26611	-96.265991	-9.04807	9.04807	-0.46768001	0.85602391	4219.3433	3.9363945	3.938592	-143.76312	-940.90936	-92.201683	-9.2510099	9.2510099	-0.46748999	521.05536	380.77115	140.28423	470.86218	50.193169	601.61841	221.22821	240.48692	380.3902	0.7307691	0.26923093	0.90367019	0.096329816	1.1546152	0.42457718	302.80679	1.0069451	0.036287896	4.0976968	1.6038905	0.78058594	270.42188
0	O=C1CCCC2Cc3ccccc3C(=O)C12	78.5	7	0.42857143	0.75	4	2.5904255	7.7323394	385	28	6	30	38.60078	1.2866926	14	0	0	6	32	2	0	0	24	0	9.109025	8.2925291	5.9198856	5.5116372	0	214.26399	16	0	14	0	0	0	0	2	0	0	18	11.120955	9.1209555	7.7708569	6.6161566	0	0.58587331	5.1699252	88	1.8063906	0.99402553	-0.99402553	0.17487688	0.29843009	53.563713	17.061544	8.458519	8.458519	0	0	0	28.312479	49.019615	0	0	0	27.133842	0	0.85868394	0.54407007	0.14131603	0.14131603	0.45592991	0	164.87439	104.46593	27.133842	27.133842	87.542297	0	0.99400002	-0.99299997	0.99400002	-0.99299997	0.1750503	0.29909366	0.85868394	0.54407007	0.14131603	0.14131603	0.45592991	0	164.87439	104.46593	27.133842	27.133842	87.542297	0	0.1750503	0.29909366	11.111111	4.3491125	1.8612126	8.3705997	3.2088478	1.3518279	1.6787488	35.579102	17.220898	6.2228727	2	0	0	0	12	27.133842	0	0	0	135.30211	16.917038	0	2.4107699	0	11.375222	23.862217	0	39.054958	18.868406	0	70.572739	56.605217	0	6.0314498	47.724434	0	8.8215923	6.37115	0	146.04636	11.375222	0	34.139999	0.71691644	192.00824	298.86887	1.946	5.2954392	-113.88633	-701.61633	-59.41346	-9.7795801	9.7795801	-0.44775	39.348194	3.6398015	0.36511776	32.084755	0.010619365	-3.9577777	0.59907281	3.0854013	0.55418909	-0.071456529	31.719639	4.7195249	-114.14545	-696.11548	-52.780239	-9.6874704	9.6874704	-0.57464999	0.98999196	1726.3049	2.838469	4.9731946	-106.76417	-689.11078	-59.39233	-9.8531904	9.8531904	-0.52993	410.09164	259.29358	150.79805	352.97321	57.118416	257.73782	149.74246	108.49552	107.99535	0.63228208	0.36771795	0.86071789	0.13928208	0.62848836	0.36514392	229.86914	0.99196291	0.064396217	2.747041	1.493122	0.6971004	216
0	Cl.N(CCC(C)CCCC(=C)C)c1ccccc1	78.5	12	1	0	0	3.413789	7.812614	674	17	6	44	54.003559	1.2273536	26	10	0.23255815	6	43	1	11	0.25581396	36	0	12.431487	10.706742	6.6151905	6.0116372	0	267.84399	18	0	16	1	0	0	1	0	0	0	17	12.510225	11.803119	8.1815405	7.2732921	0	0.48445687	5.0874629	74	0.000000135	1.2010565	-1.2010565	0.12105981	0.23984979	92.403435	29.857702	16.592377	0	0	0	0	69.361427	88.723511	36.07946	0	0	0.13689101	0	0.99958909	0.58321625	0.000410893	0.000410893	0.41678378	0	333.01791	194.30128	0.13689101	0.13689101	138.85352	0	1.2	-1.2	1.2	-1.2	0.12083333	0.23999999	0.99958909	0.58321625	0.000410893	0.000410893	0.41678378	0	333.01791	194.30128	0.13689101	0.13689101	138.85352	0	0.12083333	0.23999999	18	10.88	9.6000004	16.23963	9.7530622	8.5648155	8.7992287	48.776619	29.503382	8.3675165	0	0	0	1	16	0	0	0	5.6825762	296.38708	6.6995511	0	5.6731	0	18.01075	0	18.439579	4.4107962	3.185575	0	88.215919	75.473625	154.01106	8.4342699	0	0	4.4107962	3.185575	20.767498	163.68954	18.439579	151.25432	12.03	0.64971858	333.15482	412.24615	5.5669999	2.6512136	-129.59486	-816.98859	-25.471001	-8.4182196	8.4182196	0.62545002	40.003151	10.929113	-0.49654311	29.878065	0.003588817	1.711557	0.12637593	6.0463719	4.3205037	-6.9803653	30.374607	2.6913955	-129.07288	-809.31976	5.1592002	-8.4247303	8.4247303	0.40762001	0.16970293	8917.6826	5.770123	2.3492928	-120.4114	-803.37726	-20.76963	-8.5882702	8.5882702	0.38047999	667.95435	394.41745	273.5369	666.06378	1.8905414	473.30093	328.24426	120.88056	145.05667	0.59048563	0.40951434	0.99716967	0.002830345	0.70858276	0.49141723	367.7045	0.90958375	0.042733438	4.7537465	1.549335	0.98269773	294.46875
0	OC(C)CCc1ccc2CCC(Nc2c1)C	78.5	9	0.44444445	0.80000001	5	3.0016077	7.6703572	466	21	6	37	47.208141	1.2758957	21	6	0.15789473	6	38	0	6	0.15789473	32	0	10.162392	9.2151785	6.213212	5.416338	0	219.32799	16	0	14	0	0	0	1	1	0	0	17	11.543606	9.8364992	7.6478672	6.2540202	0	0.56510133	5.0874629	80	1.7955018	1.1028446	-1.1028446	0.19020306	0.35548785	73.826302	21.966473	8.6190128	0	10.324173	0	0	88.972588	24.509808	0	0	0	0.13689101	7.7675405	0.9228003	0.5140835	0.033475935	0.077199683	0.4859165	0.043723743	217.89418	121.38683	7.9044313	18.228603	114.73596	10.324173	1.098	-1.102	1.098	-1.102	0.19125684	0.35571688	0.9228003	0.5140835	0.033475935	0.077199683	0.4859165	0.043723743	217.89418	121.38683	7.9044313	18.228603	114.73596	10.324173	0.19125684	0.35571688	12.456747	5.5576558	3.495199	10.649176	4.6979332	2.9295883	3.1268198	40.544655	23.617348	6.6752648	1	0	0	2	13	0	0	0	5.6825762	189.05151	6.6995511	13.566921	2.7465401	25.385227	18.01075	10.450618	0	6.37115	37.736813	0	52.929554	37.736813	69.408775	6.7849498	0	25.385227	0	16.821768	20.767498	128.40317	0	66.652031	32.259998	0.65428734	236.12279	335.21661	2.8699999	2.3405659	-113.19601	-743.79114	-56.29829	-8.0021	8.0021	0.64072001	39.261662	8.7110271	-1.0725551	28.548525	0.044806506	0.71210492	0.19338271	3.0241404	0.044664331	-1.2602189	29.62108	1.7405326	-113.53106	-737.33929	-44.88332	-8.2249804	8.2249804	0.26074001	0.37836355	2339.1501	3.265743	2.0797558	-105.79217	-730.81268	-51.73032	-7.9135699	7.9135699	0.51719999	463.80777	346.42242	117.38537	416.29019	47.517578	380.37183	129.35867	229.03705	251.01314	0.74690944	0.25309056	0.89754897	0.10245101	0.82010657	0.27890578	274.26474	0.92837244	0.13620922	3.1239409	1.5112834	1.1529384	236.25
0	O=[N+]([O-])c1ccccc1c1oc(cc1)C(=O)C	78.5	8	0.5	1	4	2.8783486	7.8844962	511	24	11	26	42.66256	1.6408676	9	4	0.14814815	11	27	2	4	0.14814815	14	0	9.0443087	6.9641018	4.9391613	3.7380338	0	231.207	17	0	12	0	0	0	1	4	0	0	18	12.413849	8.1293917	8.0922241	5.2103434	0	0.54234898	5.1699252	86	1.9747975	1.4452606	-1.4452606	0.19491871	0.31255111	43.79874	31.82889	8.458519	16.917038	0	6.6995511	0	36.764713	24.509808	0	0	0	47.497971	2.503756	0.7410652	0.50815946	0.2283403	0.2589348	0.49184054	0.030594494	162.27771	111.27625	50.001724	56.701275	107.70274	6.6995511	1.447	-1.4450001	1.447	-1.4450001	0.19488597	0.31280276	0.7410652	0.50815946	0.2283403	0.2589348	0.49184054	0.030594494	162.27771	111.27625	50.001724	56.701275	107.70274	6.6995511	0.19488597	0.31280276	13.432098	5.7600002	3.0625	8.86654	3.6925642	1.9176352	1.9258982	31.429136	13.968863	6.0929608	1	0	0	0	9	13.566921	0	0	0	130.49599	68.509911	0	3.0574	0	12.773228	0	50.935009	29.311037	9.5073462	0	114.4935	0	36.082764	6.0802898	40.455177	0	50.935009	5.4488211	11.391144	105.85911	5.6876111	33.326015	76.029999	0.80986655	218.97899	285.48776	2.2460001	5.771996	-136.31171	-753.22662	5.12533	-9.4137297	9.4137297	-1.3824199	36.895271	5.0518703	-2.6371257	20.778299	0.005277254	-4.8477712	0.74402279	2.5666616	0.65429133	7.7491393	23.415424	5.577271	-136.67325	-749.78192	-1.72024	-9.3432703	9.3432703	-1.40828	1.0190846	2264.1172	3.1293128	5.8555636	-125.44141	-735.65509	-19.92557	-9.5380096	9.5380096	-1.4577301	424.06195	228.61885	195.4431	315.7803	108.28166	330.81149	282.41528	33.175747	48.396191	0.53911662	0.46088338	0.74465603	0.25534397	0.78010178	0.66597646	237.56992	1.0724975	0.01875153	2.8940525	1.7952446	0.39630064	215.57812
0	O=C(O)C1(CCCCC1)C1=CCCCC1	78.800003	7	0.42857143	0.75	4	2.5380704	7.5484586	334	24	0	35	42.980629	1.2280179	20	3	0.083333336	0	36	2	3	0.083333336	34	0	9.296773	8.4413109	6.1853147	5.7575836	0	208.30099	15	0	13	0	0	0	0	2	0	0	16	10.725768	8.7257681	7.2556543	6.1009536	0	0.59002918	5	76	2.0947592	1.1257019	-1.1257019	0.23972254	0.29369196	76.776947	4.2653861	0	0	10.324173	14.708499	0	52.207878	40.567383	0	0	0	13.566921	7.7675405	0.78941715	0.5182454	0.096893467	0.21058287	0.4817546	0.11368941	173.8176	114.10973	21.334461	46.367134	106.075	25.032671	1.13	-1.127	1.13	-1.127	0.23893805	0.2937001	0.78941715	0.5182454	0.096893467	0.21058287	0.4817546	0.11368941	173.8176	114.10973	21.334461	46.367134	106.075	25.032671	0.23893805	0.2937001	11.484375	4.8884296	2.24	10.188864	4.2972898	1.9543791	2.918967	37.819859	22.82214	6.0538349	2	0	0	2	12	0	0	0	0	160.29349	14.708499	27.133842	3.5218999	0	7.7454643	23.862217	25.385227	0	3.185575	0	17.643185	169.81564	0	5.97048	23.862217	0	25.385227	3.185575	0	187.45883	7.7454643	0	37.299999	0.67744005	220.18472	307.48257	3.3610001	4.3016152	-111.98943	-737.40411	-118.17787	-9.8227997	9.8227997	0.58504999	16.89356	5.7266378	0.43115461	26.20719	0.003666309	-4.0638132	0.38531837	5.7785854	0.49685639	-21.207836	25.776035	4.2019897	-112.36315	-726.64764	-94.668678	-10.15052	10.15052	0.21984001	0.6742819	1553.5089	2.7309339	4.1819296	-105.70599	-726.12305	-111.10456	-9.9326696	9.9326696	0.46086001	411.67203	306.22012	105.4519	349.32391	62.348106	346.02875	118.84429	200.76822	227.18445	0.74384487	0.25615513	0.84854907	0.15145092	0.8405447	0.28868684	243.34598	0.9476977	0.17288134	2.6210604	1.3485836	1.0898107	219.79688
0	O=C(O)C(C)(C)c1ccccc1	79	6	0.5	1	3	2.3822954	6.878418	188	17	6	24	31.800268	1.3250113	12	5	0.20833333	6	24	1	5	0.20833333	17	0	7.2422132	6.3867512	3.8384144	3.4106836	0	164.20399	12	0	10	0	0	0	0	2	0	0	12	9.1902342	7.1902347	5.5485473	4.393847	0	0.65002245	4.5849624	58	2.5632811	1.0202121	-1.0202121	0.2642982	0.32406563	25.592316	21.326929	0	0	10.324173	14.708499	0	39.703896	61.274521	0	0	0	13.566921	7.7675405	0.76131994	0.62961936	0.10982155	0.23868006	0.37038064	0.12885851	147.89766	122.31287	21.334461	46.367134	71.95192	25.032671	1.0190001	-1.021	1.0190001	-1.021	0.26496565	0.32419196	0.76131994	0.62961936	0.10982155	0.23868006	0.37038064	0.12885851	147.89766	122.31287	21.334461	46.367134	71.95192	25.032671	0.26496565	0.32419196	10.083333	3.8062284	2.25	7.4624853	2.7311373	1.5754148	1.6984227	27.205517	14.076484	4.7999296	2	0	0	2	9	0	0	0	0	140.06792	14.708499	27.133842	2.0488	0	7.7454643	23.862217	25.385227	3.185575	0	0	88.215919	0	66.652031	4.7103801	23.862217	0	25.385227	3.185575	0	88.215919	7.7454643	66.652031	37.299999	0.69493246	194.2648	236.2877	3.0469999	4.3369765	-90.482811	-477.79932	-71.335289	-9.6682301	9.6682301	0.25867999	34.246964	2.5970194	0.51218522	26.7062	0.015636567	-2.2332854	0.38091472	4.8179784	0.23212914	-0.27078423	26.194014	4.0912457	-90.740524	-473.81216	-58.388969	-9.4900799	9.4900799	0.045899998	0.67567313	967.54272	2.4274104	4.1685233	-84.887428	-468.96811	-76.35688	-9.7249002	9.7249002	0.13786	353.83649	197.11771	156.71878	276.3678	77.468697	200.86295	160.00987	40.398933	40.853077	0.557087	0.442913	0.78106076	0.21893924	0.56767166	0.45221415	194.15681	0.94471914	0.16492006	2.2372515	1.3457161	0.90855569	173.8125
0	O=C(OCC)C(Nc1cccc(NC(C(=O)OCC)C(=O)OCC)c1)C(=O)OCC	79	14	0.5	1	7	3.6431699	9.5406837	2661	43	6	58	92.718399	1.5985931	28	20	0.34482759	6	58	4	20	0.34482759	48	0	17.558516	13.292529	9.6695385	5.8044949	1	424.44998	30	0	20	0	0	0	2	8	0	0	30	22.518297	14.275657	14.370141	6.7947536	0	0.35335934	5.9068904	136	2.7671375	3.1785569	-3.1785569	0.091110118	0.09875448	64.583733	119.52058	17.238026	6.2919211	0	58.833996	0	111.75542	12.254904	0	0	0	54.541466	10.015024	0.72883302	0.41440061	0.14187147	0.27116698	0.58559936	0.12929553	331.64459	188.56682	64.556488	123.39049	266.46826	58.833996	3.1730001	-3.181	3.1730001	-3.181	0.091396153	0.098711096	0.72883302	0.41440061	0.14187147	0.27116698	0.58559936	0.12929553	331.64459	188.56682	64.556488	123.39049	266.46826	58.833996	0.091396153	0.098711096	28.033333	15.745152	10.00378	22.729836	12.66872	8.0054588	9.5985975	62.486202	43.425797	10.963866	4	0	0	2	14	54.267685	0	0	11.365152	282.50076	82.248123	0	1.5	0	67.003357	147.41235	83.705032	0	0	0	70.572739	0	138.81755	10.77954	139.44841	0	0	7.9639373	41.534996	70.572739	114.68689	133.30406	129.25999	0.77058744	455.03506	550.81354	1.919	0.27922213	-256.90775	-1961.2941	-311.09033	-8.5994501	8.5994501	0.31625	73.88739	22.149775	-0.081493795	42.158825	0.008758277	2.4251926	0.94563699	4.2551227	4.0814915	4.3692775	42.240318	0.70397514	-257.84171	-1945.9685	-290.2724	-8.7769003	8.7769003	0.037919998	0.21455784	10202.576	4.9027715	0.93145961	-237.45784	-1933.3147	-308.43448	-8.81038	8.81038	0.054170001	790.77319	531.1543	259.61893	668.69043	122.0828	1685.3527	825.84778	271.5354	859.50482	0.67168981	0.32831019	0.84561592	0.15438409	2.1312718	1.0443548	473.68564	1.0557226	0.14771849	4.3910642	2.705694	1.6876688	402.04688
0	s1cc([nH0]c1C(C#N)=Cc1ccc(C)cc1)c1ccccc1	79	13	0.46153846	0.85714287	7	3.415791	8.6025696	1152	30	17	36	50.10371	1.3917696	14	5	0.13157895	17	38	1	6	0.15789473	19	1	12.970025	10.850853	7.838376	5.8480763	0	302.401	22	0	19	0	0	0	2	0	0	1	24	15.363597	12.949383	10.758351	8.3264999	0	0.46637034	5.5849624	112	1.4744279	1.1990294	-1.1990294	0.14998855	0.2154551	21.471771	55.827335	20.299505	19.760618	0	0	0	35.419662	126.73364	0	17.742489	0	5.6825762	0	0.98124176	0.61259604	0.018758239	0.018758239	0.38740399	0	297.25504	185.57837	5.6825762	5.6825762	117.35923	0	1.199	-1.199	1.199	-1.199	0.1501251	0.21517931	0.98124176	0.61259604	0.018758239	0.018758239	0.38740399	0	297.25504	185.57837	5.6825762	5.6825762	117.35923	0	0.1501251	0.21517931	16.84375	8.203125	4.5211182	11.56813	5.5235281	3.0007689	2.9044042	47.875103	19.564898	9.3493633	2	0	0	0	18	23.425066	0	0	0	254.17224	15.375164	0	5.182704	0	16.78553	0	47.661102	7.3007236	0	0	183.73257	17.643185	64.603706	9.2213001	0	47.844887	0	23.90247	9.1278973	174.60468	17.643185	64.603706	36.68	0.71661669	302.93759	421.98428	4.7820001	4.4553952	-140.10303	-922.276	134.77316	-8.6622601	8.6622601	-1.2695301	64.017296	11.673019	0.27846968	46.823055	0.010794709	-2.520014	0.29967445	4.9288893	5.5813241	0.28186542	46.544586	3.822571	-141.67223	-921.11633	124.62083	-8.7873402	8.7873402	-1.34562	0.86975241	5923.7568	4.4259553	3.8976855	-128.97319	-899.76221	137.97984	-8.93822	8.93822	-1.5365	570.76495	304.60342	266.16153	566.56506	4.1998787	365.21951	319.12766	38.441902	46.091843	0.53367579	0.46632424	0.99264169	0.007358333	0.63987726	0.55912274	328.67117	0.9725948	0.002107765	4.9657111	1.5267686	0.22797781	310.92188
0	OCC=1N=NC(C)C=1	79	5	0.40000001	0.66666669	3	2.0400712	5.6417408	63	6	0	15	25.342234	1.6894822	7	3	0.2	0	15	2	3	0.2	13	0	4.6260977	3.284457	2.394345	1.4309037	1	111.124	8	0	5	0	0	0	2	1	0	0	8	5.9831276	3.5689142	3.8256986	1.8020952	0	0.8112781	4	36	2.2734241	0.72684354	-0.72684354	0.28878093	0.53539777	23.761095	42.43652	0	0	10.324173	0	0	18.747677	0	0	18.842079	0	0	7.7675405	0.85156018	0.37214997	0.063731529	0.14843985	0.62785006	0.084708318	103.78737	45.357296	7.7675405	18.091713	76.52179	10.324173	0.77899998	-0.778	0.77899998	-0.778	0.26957637	0.5	0.85156018	0.47269964	0.063731529	0.14843985	0.52730036	0.084708318	103.78737	57.612202	7.7675405	18.091713	64.266884	10.324173	0.26957637	0.5	6.125	2.52	1.4876033	4.4656997	1.7413608	0.98008496	0.9720493	16.469551	8.9724493	2.9877169	3	0	0	1	3	18.842079	0	0	0	67.275421	13.399102	13.566921	0.01349	25.385227	5.513495	0	20.926258	0	33.326015	18.868406	0	0	33.326015	3.1929801	0	58.711243	0	0	18.868406	0	26.439754	33.326015	44.950001	0.76212025	121.87908	145.80901	-0.028000001	3.4564533	-63.673477	-254.27567	38.514278	-10.45895	9.5346098	-5.9236102	54.584301	28.212282	0.58521807	3.4723263	0.016055645	-2.4038804	-7.5132537	28.000275	36.237671	2.3966155	2.8871081	3.0384698	-63.907787	-254.44086	7.9686799	-10.5305	9.8408203	-6.1222501	0.67672265	472.87787	2.0628638	3.3513899	-57.080734	-245.20491	26.895901	-10.37816	9.5763998	-6.0387201	283.79395	189.21184	94.582108	235.5033	48.290649	137.55701	68.761192	94.62973	68.795815	0.6667226	0.3332774	0.82983905	0.17016095	0.48470733	0.24229267	137.7354	1.0170078	0.04993071	2.2553177	0.95827562	0.50395483	109.26562
0	O=C(C)C=C1Cc2ccccc21	79.300003	7	0.42857143	0.75	4	2.6096692	6.8331542	203	13	6	22	26.834467	1.2197485	10	2	0.086956523	6	23	2	3	0.13043478	15	0	7.0021062	6.5938582	4.0659313	3.8618073	0	158.2	12	0	11	0	0	0	0	1	0	0	13	8.552042	7.5520415	5.7708569	5.1935067	0	0.68129086	4.7004399	62	1.8321416	0.63189632	-0.63189632	0.24264295	0.46363199	21.326929	21.326929	0	8.458519	0	0	0	46.329514	49.019615	0	0	0	13.566921	0	0.91522181	0.6806044	0.08477819	0.08477819	0.31939563	0	146.4615	108.91605	13.566921	13.566921	51.112381	0	0.63200003	-0.63099998	0.63200003	-0.63099998	0.2420886	0.46434233	0.91522181	0.6806044	0.08477819	0.08477819	0.31939563	0	146.4615	108.91605	13.566921	13.566921	51.112381	0	0.2420886	0.46434233	8.5917158	3.3950617	1.7013233	5.8860607	2.23598	1.0859476	1.0967596	26.829929	11.89007	4.8903327	1	0	0	0	10	13.566921	0	0	0	130.88504	8.458519	0	2.21507	0	5.6876111	23.862217	0	6.37115	18.868406	0	91.401497	0	33.326015	4.8804002	23.862217	0	0	6.37115	3.185575	107.08433	5.6876111	33.326015	17.07	0.68073201	160.02843	232.39688	2.227	2.649364	-80.823601	-405.75159	43.50198	-9.2908697	9.2908697	-0.55847001	36.882866	18.472368	-1.0246305	17.947638	0.0000768	-1.1926287	-1.3557558	1.8714669	0.088606231	-0.052928187	18.972267	2.5491338	-81.011513	-403.76315	21.987209	-9.1436005	9.1436005	-0.61212999	0.49680477	1175.334	2.7256958	2.4876223	-75.842339	-397.19006	30.53834	-9.3834	9.3834	-0.63692999	373.21637	210.82231	162.39406	348.4411	24.775255	133.2397	102.47065	48.428249	30.769047	0.5648796	0.4351204	0.93361694	0.066383086	0.3570039	0.27456099	192.83708	0.91909945	0.017678192	2.8568056	1.3805637	0.37983906	172.125
0	O=[N+]([O-])c1ccccc1C(c1oc(C)cc1)c1oc(C)cc1	79.5	8	0.5	1	4	2.8912141	8.6792192	958	32	16	37	56.659546	1.5313392	15	6	0.15384616	16	39	1	6	0.15384616	22	0	12.27636	10.196153	6.9199948	5.5147429	0	297.31	22	0	17	0	0	0	1	4	0	0	24	15.68987	11.698306	10.558551	7.4375238	0	0.46637034	5.5849624	116	1.8053842	1.7045459	-1.7045459	0.16154291	0.27209124	40.055759	42.416508	33.834076	0	0	6.6995511	0	86.514969	36.764713	0	0	0	33.931049	5.0075121	0.83999211	0.56873953	0.13651916	0.16000788	0.43126047	0.023488725	239.58603	162.21825	38.93856	45.638111	123.0059	6.6995511	1.704	-1.7029999	1.704	-1.7029999	0.16138497	0.27246037	0.83999211	0.56873953	0.13651916	0.16000788	0.43126047	0.023488725	239.58603	162.21825	38.93856	45.638111	123.0059	6.6995511	0.16138497	0.27246037	16.84375	7.2664361	3.7530863	11.586589	4.9010596	2.4953704	2.5812073	44.229897	21.486105	8.2645664	0	0	0	0	13	0	0	0	0	193.72997	79.472191	0	4.5778399	0	7.0856161	0	50.935009	24.980858	19.014692	4.4107962	141.14548	0	69.408775	8.0931396	26.100309	0	50.935009	29.391655	2.7567475	141.14548	0	66.652031	72.099998	0.75957406	285.22415	391.41675	3.316	4.8353305	-167.61267	-1143.9794	33.861519	-9.0167503	9.0167503	-0.61059999	33.340775	4.706099	-5.1872244	17.426844	0.044684477	-8.692812	0.73477972	3.3921719	0.57628065	7.0361972	22.614069	5.2099433	-168.06937	-1136.3596	10.62433	-9.1375999	9.1375999	-0.78131998	1.7461365	3181.1501	3.2710512	4.6669316	-155.11642	-1122.1503	0.22025999	-9.1726904	9.1726904	-0.74772	537.85645	305.82709	232.02939	455.98819	81.868271	521.12933	395.14606	73.797699	125.98331	0.56860352	0.43139648	0.84778786	0.15221211	0.96890038	0.7346682	320.9606	1.0534153	0.22500852	2.7343102	2.3238049	1.2970216	282.23438
0	CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC21C	79.5	14	0.5	1	7	3.4886498	9.199544	1818	52	0	75	70.701241	0.94268316	48	10	0.12820514	0	78	0	10	0.12820514	78	0	19.233841	19.233841	12.859844	12.859844	0	372.681	27	0	27	0	0	0	0	0	0	0	30	19.233841	19.233841	12.859844	12.859844	0	0.41024774	5.9068904	152	1.4623539	1.2604175	-1.2604175	0.024505423	0.049717627	204.73853	0	0	0	0	0	0	69.610504	137.24495	0	0	0	0	0	1	0.50257164	0	0	0.49742839	0	411.59399	206.85545	0	0	204.73853	0	1.268	-1.261	1.268	-1.261	0.02444795	0.049960349	1	0.50257164	0	0	0.49742839	0	411.59399	206.85545	0	0	204.73853	0	0.02444795	0.049960349	20.280001	7.679584	3.4380164	20.280001	7.679584	3.4380164	5.7682209	79.526062	52.473934	11.640449	0	0	0	0	27	0	0	0	0	368.01245	0	0	8.4977999	0	0	0	0	30.875572	0	0	0	245.28928	166.63008	11.7687	0	0	30.875572	0	0	245.28928	0	166.63008	0	0.60314173	411.59399	617.89954	14.1623	0.069828361	-178.7317	-1839.1508	-94.070091	-10.01893	10.01893	3.3965001	113.92732	32.409786	-0.79113376	56.557407	0	1.8549685	0.70447022	13.687206	0.16739862	10.568453	57.348541	0.066045441	-179.27754	-1810.873	-16.231331	-11.01222	11.01222	2.85078	0.03193742	7224.1948	4.402771	0.11170049	-170.98413	-1827.8037	-86.32415	-10.22508	10.22508	3.1337399	667.02271	532.85986	134.16287	667.02271	0	675.66626	169.17938	398.69696	506.48691	0.79886311	0.20113689	1	0	1.0129584	0.25363362	461.55991	0.84616089	0.11632124	4.2336965	1.6357157	1.4439403	440.4375
0	O=C(C=Cc1oc(cc1)c1ccccc1)c1ccccc1	79.5	13	0.46153846	0.85714287	7	3.4678996	8.4444914	1077	27	17	35	43.511314	1.2431804	14	4	0.10810811	17	37	2	5	0.13513513	18	0	11.399401	10.582904	6.7551069	6.1427345	1	274.319	21	0	19	0	0	0	0	2	0	0	23	14.493353	12.786246	10.3265	8.9326534	0	0.48250595	5.523562	106	1.3648976	1.3722383	-1.3722383	0.13567115	0.331889	4.4170794	59.715405	16.917038	8.458519	0	0	0	49.019615	122.54904	0	0	0	13.566921	2.503756	0.94201398	0.67703807	0.057986032	0.057986032	0.3229619	0	261.07669	187.63933	16.070677	16.070677	89.508041	0	1.374	-1.372	1.374	-1.372	0.13537118	0.33163264	0.94201398	0.67703807	0.057986032	0.057986032	0.3229619	0	261.07669	187.63933	16.070677	16.070677	89.508041	0	0.13537118	0.33163264	15.879017	8.0222225	4.4875345	10.160821	5.0064173	2.7467823	2.422348	44.379101	18.178898	8.4691849	1	0	0	0	16	13.566921	0	0	0	225.73601	27.879314	0	4.8427	0	5.6876111	0	0	32.496613	9.5073462	0	237.99579	17.643185	0	8.39505	33.369564	0	0	8.6343956	8.6343956	229.36139	23.330795	0	30.209999	0.69432539	277.14737	395.0871	4.619	1.8221649	-141.48859	-892.08911	46.804508	-8.4331799	8.4331799	-0.74773002	58.626919	9.5294237	-1.1719598	37.758884	0.054896757	-4.8368053	0.45283142	3.2057383	0.16864522	7.6251431	38.930843	2.0661612	-141.73183	-884.29938	25.54818	-8.45576	8.45576	-0.52086002	0.44706833	5260.3164	4.3790307	1.9168873	-132.30885	-875.96198	35.74461	-8.5496397	8.5496397	-0.77531999	545.57837	292.41251	253.16589	526.59546	18.982969	401.77478	347.3436	39.246613	54.431175	0.53596789	0.46403211	0.96520579	0.034794211	0.73641986	0.63665205	308.94269	0.98371804	0.031247271	4.5710897	1.4503785	0.80802685	278.85938
0	O=C(OCC1(C)CCC(C)C1(C)C)c1ccccc1C(=O)OCC1(C)CCC(C)C1(C)C	79.5	15	0.46666667	0.875	8	3.6924782	9.7044201	3100	60	6	74	90.416283	1.2218416	42	16	0.21052632	6	76	2	16	0.21052632	68	0	21.339735	19.706743	12.183958	10.790112	0	442.63998	32	0	28	0	0	0	0	4	0	0	34	23.949383	20.53517	14.750455	11.779258	0	0.35236704	6.0874629	176	1.5907454	2.1515479	-2.1515479	0.13691805	0.14447905	145.02312	68.442757	0	0	0	29.416998	0	59.31506	174.49123	0	0	0	27.133842	5.0075121	0.87901992	0.52266449	0.06316711	0.12098007	0.47733551	0.057812959	447.27216	265.94763	32.141354	61.558353	242.88287	29.416998	2.158	-2.152	2.158	-2.152	0.13670065	0.14451672	0.87901992	0.52266449	0.06316711	0.12098007	0.47733551	0.057812959	447.27216	265.94763	32.141354	61.558353	242.88287	29.416998	0.13670065	0.14451672	26.602076	9.5679016	4.8977294	23.239002	8.3202581	4.2453861	6.0423279	80.493309	51.662693	12.84948	2	0	0	0	26	27.133842	0	0	0	414.68665	34.424511	0	6.9250002	0	15.490929	21.999775	41.852516	62.917175	0	0	70.572739	75.473625	266.60812	12.7579	69.724205	0	8.8215923	6.37115	0	146.04636	57.343445	266.60812	52.599998	0.66843837	508.83051	662.20013	8.2200003	2.7244027	-236.20721	-2220.9827	-195.521	-10.24758	10.24758	-0.57331002	129.26775	21.637196	-2.2144599	60.616901	0.037942957	0.007402828	0.72400409	11.488359	0.19053458	34.763344	62.83136	2.5696073	-236.94206	-2188.7954	-132.83119	-10.01949	10.01949	-0.62006998	0.22754608	11077.571	5.0026135	2.5880055	-222.98001	-2193.9402	-194.99091	-10.29021	10.29021	-0.57494003	748.98059	514.83899	234.14162	700.78131	48.19931	1111.0225	503.87277	280.69736	607.14978	0.68738627	0.31261373	0.93564677	0.06435322	1.4833796	0.67274475	515.63983	0.94100511	0.070693709	5.1540256	1.951565	1.3703672	470.39062
0	O=C1N2CCCCC2=Cc2cc(OC)ccc12	79.5	9	0.44444445	0.80000001	5	2.8192563	7.8853421	480	29	6	32	46.093674	1.4404273	15	2	0.05882353	6	34	2	2	0.05882353	26	0	9.9015388	8.6378279	5.9988756	4.4189377	0	229.27899	17	0	14	0	0	0	1	2	0	0	19	11.828063	9.5436058	8.2920246	5.5244045	0	0.56150466	5.2479277	92	1.7267348	1.1635165	-1.1635165	0.22279367	0.29900166	81.221161	38.316223	0	0	0	12.949531	0	77.332092	0	0	0	0	13.566921	2.503756	0.87152928	0.41348845	0.071143918	0.1284707	0.58651155	0.057326794	196.86948	93.402771	16.070677	29.020208	132.48691	12.949531	1.163	-1.164	1.163	-1.164	0.22269991	0.29896906	0.87152928	0.41348845	0.071143918	0.1284707	0.58651155	0.057326794	196.86948	93.402771	16.070677	29.020208	132.48691	12.949531	0.22269991	0.29896906	12.055402	4.9382715	2.1717451	9.0090914	3.6171353	1.5654026	1.9168884	37.345894	21.252106	6.6019197	1	0	0	0	11	13.566921	0	0	0	171.03447	30.611359	0	2.6758001	10.999887	8.3830976	0	18.439579	30.233366	38.140617	0	52.929554	74.248398	5.2434282	6.5858498	23.862217	14.124202	0	14.371325	0	109.53477	41.341545	35.383869	29.540001	0.7157082	225.88968	320.3526	2.5940001	2.1497762	-123.43808	-765.23505	-43.398849	-8.4205399	8.4205399	-0.20209	46.930607	9.3599405	-1.0163991	39.914696	0.000767406	-1.4626937	1.0411307	3.43681	0.061099283	-6.8227396	40.931095	1.8716266	-123.74953	-760.84045	-49.177792	-8.5023499	8.5023499	-0.43961	0.17343979	2362.5125	3.2099993	2.1370094	-114.46272	-749.62189	-52.168091	-8.4410105	8.4410105	-0.35949999	439.48444	318.90524	120.57921	393.58032	45.904118	370.88678	140.3542	198.32602	230.53258	0.72563487	0.27436513	0.89555007	0.10444993	0.84391332	0.31936103	251.51501	1.0045769	0.03354368	3.4600451	1.4548844	0.63370496	228.23438
0	O=C1OC(C)(C)C2CCCCC12	79.5	5	0.40000001	0.66666669	3	2.144737	6.9010563	170	18	0	28	35.386658	1.2638092	16	2	0.068965517	0	29	1	2	0.068965517	28	0	7.7996244	6.9831276	4.8395524	4.22718	1	168.23599	12	0	10	0	0	0	0	2	0	0	13	8.7675848	7.0604777	5.6109905	4.2718382	0	0.68129086	4.7004399	66	2.1695154	0.83635861	-0.83635861	0.31820753	0.36898625	68.246178	0	0	0	0	14.708499	0	54.89798	17.402626	0	0	0	13.566921	2.503756	0.82034725	0.51580793	0.093801759	0.17965274	0.4841921	0.085850969	140.54678	88.371284	16.070677	30.779177	82.954674	14.708499	0.83999997	-0.83700001	0.83999997	-0.83700001	0.31666666	0.36917561	0.82034725	0.51580793	0.093801759	0.17965274	0.4841921	0.085850969	140.54678	88.371284	16.070677	30.779177	82.954674	14.708499	0.31666666	0.36917561	8.5917158	2.75	1.3313609	7.9262309	2.5169075	1.2109216	1.6624658	29.872688	20.365313	4.6821108	1	0	0	0	9	13.566921	0	0	0	126.46796	17.212255	0	2.1282001	0	7.7454643	34.862103	0	8.8215923	0	0	0	75.473625	66.652031	4.5619001	34.862103	0	8.8215923	0	0	75.473625	7.7454643	66.652031	26.299999	0.69451302	171.32596	242.2359	2.224	4.7972345	-92.924484	-543.0484	-110.15475	-10.8317	10.8317	1.28325	23.557238	8.24582	-1.2540814	10.719223	0.003920917	-1.0492681	0.18087143	1.5043414	0.012525441	2.9030612	11.973305	4.3739009	-93.276833	-536.65253	-100.50853	-11.03095	11.03095	1.0510401	0.8107968	841.61841	2.2366507	4.4663167	-87.613808	-534.49243	-111.90085	-10.91346	10.91346	1.16915	349.73215	248.05331	101.67882	289.95062	59.781525	208.36479	85.105171	146.3745	123.25961	0.7092666	0.29073343	0.82906485	0.17093518	0.59578395	0.24334387	197.16031	0.95860964	0.33408266	1.8781644	1.3738265	1.0855769	175.5
0	O=C(NN)c1occc1	79.5	5	0.40000001	0.66666669	3	2.167346	6.0009203	89	8	5	15	27.483944	1.8322629	6	3	0.2	5	15	1	3	0.2	9	0	4.6258979	2.7320509	2.3879676	1.2053418	1	126.115	9	0	5	0	0	0	2	2	0	0	9	6.6902347	3.2760208	4.342535	1.7415817	0	0.7642045	4.1699252	40	2.2858844	1.2890434	-1.2890434	0.23355465	0.35534775	0	27.035656	21.503412	17.077532	0	0	12.949531	24.509808	0	0	0	10.389583	17.442276	2.503756	0.67555177	0.41109949	0.22738372	0.32444826	0.58890051	0.09706454	90.126411	54.845421	30.335615	43.285145	78.566132	12.949531	1.291	-1.289	1.291	-1.289	0.2331526	0.3553142	0.67555177	0.41109949	0.22738372	0.32444826	0.58890051	0.09706454	90.126411	54.845421	30.335615	43.285145	78.566132	12.949531	0.2331526	0.3553142	7.1111112	3.2396693	1.704142	4.8594098	2.0925777	1.0411344	1.1298548	16.604757	8.1132421	3.206624	2	0	0	2	3	13.566921	0	0	9.4210396	53.675465	23.911806	21.480953	-0.1169	50.662895	5.2587838	0	0	29.311037	9.5073462	0	55.192799	0	0	3.03616	33.369564	0	17.888229	5.4488211	32.774666	55.192799	5.2587838	0	68.260002	0.82791138	133.41156	152.3291	-0.85000002	2.6902716	-76.98616	-311.26111	-6.9519401	-9.7635698	9.7635698	-0.32178	12.240952	1.6541154	5.4605145	9.8290529	0.0000183	-3.413481	0.16399412	0.59367347	0.29041564	0.0000977	4.3685384	2.8756685	-77.246651	-311.35416	-22.318501	-9.6782598	9.6782598	-0.3594	0.60523438	581.70306	2.1476688	2.6098266	-69.154953	-299.88553	-14.89649	-9.7249098	9.7249098	-0.43287	295.75656	190.85654	104.90002	221.37631	74.380241	246.39578	135.21613	85.95652	111.17966	0.64531636	0.35468367	0.74850857	0.25149146	0.83310342	0.45718724	143.77342	1.0950155	0.016221555	2.3150904	1.1127896	0.29485887	115.17188
0	O(C)c1ccc2c(CC2C#N)c1C	80	8	0.5	1	4	2.6081016	7.0862556	240	19	6	24	33.931606	1.4138168	11	4	0.16	6	25	0	4	0.16	18	1	7.7946196	6.9391575	4.335815	3.4998355	0	173.215	13	0	11	0	0	0	1	1	0	0	14	9.4222851	7.7151785	6.2743869	4.4519253	0	0.64772749	4.8073549	68	1.971091	0.75323963	-0.75323963	0.10485676	0.46152878	46.324589	54.350342	0	0	0	0	0	46.329514	12.254904	0	17.742489	0	0	2.503756	0.98605192	0.43915436	0.013948067	0.013948067	0.56084561	0	177.00183	78.830666	2.503756	2.503756	100.67493	0	0.75400001	-0.75400001	0.75400001	-0.75400001	0.10477453	0.46153846	0.98605192	0.43915436	0.013948067	0.013948067	0.56084561	0	177.00183	78.830666	2.503756	2.503756	100.67493	0	0.10477453	0.46153846	9.5510206	3.6300001	1.4268727	6.9090858	2.547195	0.97550869	1.353753	28.596724	14.601277	5.1838603	1	0	0	0	10	17.742489	0	0	0	141.62602	10.962276	0	2.1668739	10.999887	0	0	47.661102	9.5567245	54.252274	4.4107962	35.286369	0	38.569443	4.9789	0	42.059242	0	35.812695	0	54.154774	0	68.709885	33.02	0.69625193	179.50558	248.78207	1.6670001	3.180752	-90.404175	-483.23792	44.189621	-9.0730104	9.0730104	0.18903001	39.890617	12.695243	-0.1786627	22.8622	0.004240996	-2.6232827	0.016208779	2.3938787	0.018601531	1.9188482	23.040861	3.0781524	-90.61422	-481.03326	26.314541	-9.0519505	9.0519505	-0.099760003	0.42194045	1278.7755	2.7170923	3.4953701	-83.537949	-472.22449	39.326988	-9.2058496	9.2058496	0.034820002	389.53177	264.89059	124.64119	386.04666	3.4850974	199.72749	93.979454	140.24939	105.74804	0.68002307	0.31997696	0.9910531	0.008946889	0.51273739	0.24126261	209.85178	0.9417057	0.069146529	2.4980454	1.6131246	0.65687925	183.9375
0	OC(C#N)c1cc(OC)c(OC)cc1C	80	8	0.5	1	4	2.7063849	7.5324707	358	23	6	28	43.691586	1.5604138	13	8	0.2857143	6	28	0	8	0.2857143	21	1	8.942975	7.2320509	4.4386015	2.7320509	0	207.22899	15	0	11	0	0	0	1	3	0	0	15	11.422285	8.0080719	7.133759	3.6185918	0	0.56650949	4.9068904	70	2.6473799	1.3857497	-1.3857497	0.15265279	0.26916099	65.000015	58.687981	16.917038	4.9049287	10.324173	0	0	45.466026	0	0	17.742489	0	0	12.775052	0.90035605	0.32777295	0.055108186	0.099643923	0.67222708	0.044535737	208.71848	75.983566	12.775052	23.099226	155.83414	10.324173	1.387	-1.3839999	1.387	-1.3839999	0.15284787	0.26950866	0.90035605	0.32777295	0.055108186	0.099643923	0.67222708	0.044535737	208.71848	75.983566	12.775052	23.099226	155.83414	10.324173	0.15284787	0.26950866	13.066667	5.915	2.9822485	9.9115839	4.3898091	2.1738586	2.9006641	31.534309	18.703691	5.7238207	2	0	0	1	9	17.742489	0	0	0	165.5174	21.924551	13.566921	1.664704	47.385002	0	0	47.661102	6.37115	70.767738	0	35.286369	6.4686494	43.81287	5.4966798	0	78.444359	0	39.928402	0	35.286369	0	104.09375	62.48	0.73521501	231.8177	281.86176	1.02474	5.3526278	-119.44128	-668.48682	-69.669327	-9.0914402	9.0914402	-0.14836	57.395508	12.981416	3.5572681	34.102711	0.027139788	-5.119936	0.76428008	3.4454451	0.18213081	6.0745168	30.545443	5.0324335	-119.81484	-662.07196	-69.396942	-9.1104698	9.1104698	-0.40222001	0.74369425	1780.509	2.9312093	4.7039704	-110.38235	-654.18408	-65.209648	-9.3161297	9.3161297	-0.2669	419.7132	291.91037	127.39269	370.35706	49.356159	404.8797	176.31149	164.51768	228.56819	0.6954996	0.30352321	0.88240504	0.11759496	0.96465796	0.4200761	238.849	1.0045184	0.093435399	2.6001897	1.7724417	0.79480535	206.29688
0	O(C)C1(OC)CCC2(C)C(CCC3C4CCCC4(C)CCC32)C1	80	10	0.5	1	5	3.0937304	8.7637157	1060	48	0	59	66.719971	1.130847	36	6	0.096774191	0	62	0	6	0.096774191	62	0	15.696965	14.880469	10.066445	8.8417006	0	320.517	23	0	21	0	0	0	0	2	0	0	26	16.294682	14.880469	10.963021	8.8417006	0	0.46357921	5.7004399	136	1.5855145	1.392408	-1.392408	0.12174069	0.25267079	195.35953	25.592316	0	1.1085443	0	0	0	60.909191	46.196667	0	0	0	0	5.0075121	0.98501527	0.33549425	0.014984756	0.014984756	0.66450572	0	329.16623	112.11337	5.0075121	5.0075121	222.06038	0	1.397	-1.39	1.397	-1.39	0.12168933	0.2532374	0.98501527	0.33549425	0.014984756	0.014984756	0.66450572	0	329.16623	112.11337	5.0075121	5.0075121	222.06038	0	0.12168933	0.2532374	16.467455	5.5	2.2892821	16.467455	5.5	2.2892821	3.9378698	62.568546	43.18745	9.3618345	2	0	0	0	21	5.0075121	0	0	0	298.16141	0	0	5.4082999	0	0	21.999775	0	17.643185	70.767738	0	0	188.68405	66.652031	9.3093004	21.999775	0	17.643185	0	0	188.68405	0	137.41977	18.459999	0.65060139	334.17377	492.64728	6.4590001	2.301934	-165.98724	-1491.2252	-139.41376	-10.13809	10.13809	2.7971001	108.83569	29.209963	-2.8308721	46.292938	0	-2.6970034	0.69092673	9.9742384	0.043042332	22.667627	49.12381	1.9314997	-166.53006	-1466.9569	-75.858589	-10.77751	10.77751	2.7860999	0.55860627	4263.2847	3.6470914	2.1720705	-157.52739	-1472.9027	-124.6696	-10.33333	10.33333	2.5995901	555.01111	471.95624	83.054909	542.26624	12.744884	659.32281	115.44632	388.90131	543.87653	0.85035449	0.14964548	0.97703671	0.022963293	1.1879452	0.20800722	368.36926	0.90987301	0.16712247	3.4172664	1.4533366	1.3969996	352.26562
0	O=[N+]([O-])c1cc(cc(c1)C=C(C(=O)OCC)C(=O)OCC)C=C(C(=O)OCC)C(=O)OCC	80	14	0.5	1	7	3.6206393	9.8395977	3268	49	6	58	92.339714	1.592064	25	19	0.3275862	6	58	7	21	0.36206895	45	0	18.744875	14.215178	10.091627	6.7151785	0	463.439	33	0	22	0	0	0	1	10	0	0	33	24.965891	15.560114	15.674671	8.2442436	0	0.32984608	6.044394	152	3.0149441	3.1154468	-3.1154468	0.096176513	0.1000061	75.694443	119.28323	4.4170794	0	0	65.533546	0	116.1725	0	0	0	0	88.19873	10.015024	0.65837193	0.44727677	0.2049046	0.34162807	0.55272323	0.13672347	315.56723	214.38626	98.213753	163.7473	264.92828	65.533546	3.1129999	-3.1170001	3.1129999	-3.1170001	0.096370064	0.10009625	0.65837193	0.44727677	0.2049046	0.34162807	0.55272323	0.13672347	315.56723	214.38626	98.213753	163.7473	264.92828	65.533546	0.096370064	0.10009625	31.030304	16.631693	10.650887	23.549326	12.505928	7.9550033	8.9244299	64.509827	40.082176	11.68207	4	0	0	0	18	54.267685	0	0	0	297.77237	109.47962	0	2.6140001	0	38.067474	139.44841	134.64005	6.37115	6.37115	0	52.929554	35.286369	136.06081	11.55824	146.53403	0	50.935009	12.7423	2.7567475	52.929554	149.97327	133.30406	151.02	0.80014151	479.31454	579.19629	3.8599999	5.3856826	-284.84625	-2242.4944	-281.97849	-10.69768	10.69768	-1.48704	79.456467	13.864385	-6.3658028	42.924156	0.065290876	-2.8742087	1.4177797	2.8137128	1.2445164	18.371145	49.289959	5.2104726	-285.84451	-2221.5723	-267.21686	-10.69649	10.69649	-1.66286	1.179051	10165.41	4.6834531	5.3759317	-263.9873	-2208.5237	-289.21075	-10.70752	10.70752	-1.5269099	776.04578	488.61844	287.42734	563.84808	212.19772	1521.0692	895.91107	201.1911	625.15814	0.6296258	0.3703742	0.72656548	0.27343455	1.9600251	1.1544564	492.69431	1.0908859	0.18234667	4.3661814	2.285959	1.8644499	424.82812
0	S(C)C(Nc1ccccc1)=C(C#N)C#N	80	8	0.5	1	4	2.8367798	7.5170131	388	19	6	24	38.701141	1.6125475	9	6	0.25	6	24	1	7	0.29166666	15	2	9.0059233	6.3867512	5.4450145	2.6606836	0	215.28	15	0	11	0	0	0	3	0	0	1	15	11.096012	7.6817985	7.3123918	3.9663265	0	0.56650949	4.9068904	66	2.3850865	1.0284123	-1.0284123	0.14829537	0.24458382	19.495708	30.002542	49.218025	2.2085397	0	0	0	45.233547	36.764713	19.760618	35.484978	0	0.13689101	0	0.99942559	0.57648987	0.000574435	0.000574435	0.4235101	0	238.16867	137.38075	0.13689101	0.13689101	100.92482	0	1.027	-1.029	1.027	-1.029	0.14897761	0.24489796	0.99942559	0.57648987	0.000574435	0.000574435	0.4235101	0	238.16867	137.38075	0.13689101	0.13689101	100.92482	0	0.14897761	0.24489796	13.066667	7.3024693	4.1652894	9.375	5.1022377	2.8473656	3.1888986	31.561136	14.098863	6.3069782	2	0	0	1	10	35.484978	0	0	5.6825762	172.99515	15.375164	0	2.4922681	0	18.01075	0	95.322205	0	35.998657	0	88.215919	0	34.976288	6.18327	0	62.118713	0	37.510975	20.767498	88.215919	0	63.910713	59.610001	0.75329095	238.30556	285.78598	2.026	6.391923	-101.69172	-560.0401	111.89416	-9.02458	9.02458	-1.1123199	46.976765	8.6499214	-0.01159623	24.914707	0.043872207	-3.789331	-1.7395027	4.0822978	0.20136991	11.025466	24.926304	6.1614313	-103.25822	-558.38568	106.18935	-9.2924099	9.2924099	-1.0494	0.53944415	1939.5228	3.0015502	6.1885066	-91.567726	-539.53839	122.32321	-9.1561804	9.1561804	-1.4195	432.55145	207.84761	224.70384	432.09402	0.45740765	213.4595	231.22025	16.856226	17.760752	0.48051536	0.51948464	0.99894255	0.001057464	0.49348927	0.53454971	242.78369	1.0064957	0.17548676	2.6271119	1.474944	1.1005272	213.89062
0	ON=C(C)c1ccc(OC)cc1	80	8	0.5	1	4	2.6851485	6.8286514	210	15	6	23	35.458851	1.5416893	11	5	0.2173913	6	23	1	6	0.26086956	16	0	7.1120768	5.809401	3.6073465	2.5713673	0	165.192	12	0	9	0	0	0	1	2	0	0	12	8.9746914	6.5604777	5.7743869	3.5436769	0	0.65002245	4.5849624	54	2.2865584	0.93798518	-0.93798518	0.26292777	0.3709141	37.793816	45.015774	0	0	10.324173	0	0	45.466026	24.509808	10.885262	0	0	11.166143	2.503756	0.87214398	0.50372267	0.072842129	0.12785605	0.4962773	0.055013914	163.67068	94.530991	13.6699	23.994072	93.133759	10.324173	0.93599999	-0.93800002	0.93599999	-0.93800002	0.2638889	0.37100214	0.87214398	0.50372267	0.072842129	0.12785605	0.4962773	0.055013914	163.67068	94.530991	13.6699	23.994072	93.133759	10.324173	0.2638889	0.37100214	10.083333	4.8888888	2.7777777	7.4624853	3.5079942	1.9449564	2.1815295	25.878723	13.941277	4.7510386	2	0	0	1	7	10.885262	0	0	0	130.5094	17.661827	16.965525	1.8934	10.999887	2.7567475	25.604103	0	3.185575	54.78373	0	70.572739	0	38.569443	4.78338	0	30.39975	25.604103	8.4290028	0	70.572739	2.7567475	68.709885	41.82	0.7192803	187.66475	229.66289	1.961	1.1462848	-93.220871	-458.78018	-18.648861	-8.8124599	8.8124599	0.026419999	41.78495	8.8518648	-0.50172281	26.430508	0.005945373	-2.6029358	1.0510383	1.812209	0.068702735	3.6333869	26.93223	1.1205477	-93.521935	-456.35526	-29.59296	-8.7865105	8.7865105	-0.13606	0.25677139	1358.5687	2.8677831	0.91400057	-86.008766	-447.40286	-14.5027	-8.9604597	8.9604597	-0.147	373.22192	247.78331	125.43863	310.48914	62.732796	231.92517	117.66144	122.34468	114.26374	0.66390342	0.33609661	0.83191556	0.16808443	0.62141359	0.31525862	197.39786	0.98880357	0.030470164	2.9471955	1.3399814	0.51445377	167.0625
0	S1c2[nH0][nH0]c([nH0]2N=C1C=Cc1ccccc1)c1ccc(OCCCC)cc1	80	18	0.5	1	9	3.8382702	9.1633177	2217	37	17	47	74.388451	1.5827329	20	8	0.16	17	50	2	9	0.18000001	31	0	15.894021	12.472174	9.8354197	6.5998411	0	376.48401	27	0	21	0	0	0	4	1	0	1	30	18.47648	14.363597	13.330832	8.806426	0	0.41024774	5.9068904	140	1.1895621	1.6639444	-1.6639444	0.13134016	0.20715402	32.066242	78.859833	8.6756124	11.190562	13.166624	0	0	91.944992	100.97842	18.842079	9.4210396	0	0	2.503756	0.95737678	0.60843408	0.006810178	0.042623192	0.39156589	0.035813015	351.97876	223.69028	2.503756	15.670381	143.95888	13.166624	1.6619999	-1.665	1.6619999	-1.665	0.13176896	0.2072072	0.95737678	0.60843408	0.006810178	0.042623192	0.39156589	0.035813015	351.97876	223.69028	2.503756	15.670381	143.95888	13.166624	0.13176896	0.2072072	20.280001	10.15625	5.3314347	14.957877	7.3965216	3.8462341	4.0976391	58.397861	29.36014	11.036063	3	0	0	0	18	28.263119	0	0	0	281.15506	43.995075	0	4.8766999	10.999887	36.224491	0	20.926258	3.185575	17.356087	0	181.94534	55.379993	70.788986	11.0028	0	62.76548	0.69307917	8.4290028	5.513495	214.16866	39.691349	65.545555	52.299999	0.74156082	367.64914	507.69135	6.0890002	4.3418608	-186.54974	-1324.46	148.50261	-8.4714403	8.4714403	-1.29826	69.544472	23.540932	0.002760086	44.976341	0.01392407	0.47981578	0.11824306	5.0986505	0.31187043	-4.2036152	44.973579	4.3353143	-188.40681	-1319.4073	89.369003	-8.6615601	8.6615601	-1.23071	0.085888095	11541.889	5.536881	4.7800684	-170.02289	-1293.9562	147.7431	-8.7822704	8.7822704	-1.64159	694.93579	385.68668	309.24911	675.85394	19.081804	641.01123	514.89978	76.437561	126.11147	0.55499613	0.44500387	0.97254163	0.02745837	0.92240357	0.74093145	408.02414	1.0129472	0.009809978	6.0574436	1.9756151	0.59996152	371.67188
0	Clc1ccc([nH0]2[nH0]cc(C=O)c2N)cc1	80	9	0.44444445	0.80000001	5	2.8341997	7.4985766	368	21	11	23	42.067757	1.8290329	8	3	0.125	11	24	1	3	0.125	12	0	8.4780207	5.4641018	4.6454539	2.6487174	1	221.64699	15	0	10	1	0	0	3	1	0	0	16	10.836499	6.5520415	7.2195454	3.7828231	0	0.59002918	5	76	1.9051217	1.2115444	-1.2115444	0.12770134	0.24393888	4.5197463	46.980938	32.693974	18.504883	0	0	0	49.019615	29.581947	0	9.4210396	0	20.21804	0	0.90415275	0.5131343	0.095847271	0.095847271	0.4868657	0	190.72214	108.24064	20.21804	20.21804	102.69954	0	1.211	-1.212	1.211	-1.212	0.12799339	0.24422443	0.90415275	0.5131343	0.095847271	0.095847271	0.4868657	0	190.72214	108.24064	20.21804	20.21804	102.69954	0	0.12799339	0.24422443	11.484375	4.8884296	2.3971462	8.5243235	3.5436316	1.7041839	2.0138042	29.216345	11.443656	5.8478394	2	0	0	1	9	22.987961	0	0	17.742489	141.90219	17.890114	0	1.9467	32.897186	18.439579	20.14522	0	27.047791	0	0	94.044449	0	41.476562	5.8713899	23.862217	18.439579	0	3.185575	8.5852747	120.68428	0	59.293865	60.91	0.83596927	210.94019	265.13773	1.786	1.9758165	-117.21138	-605.55255	60.0434	-9.0555696	9.0555696	-0.59285003	38.864445	10.613879	-2.3483987	23.478619	0.000648852	-3.2074249	1.2517114	3.5161915	3.2965682	0.003396186	25.827017	0.98722893	-116.56355	-601.13678	37.668041	-9.2989798	9.2989798	-0.86572999	0.43556297	2521.4927	3.3728571	1.8656484	-104.22276	-585.00085	35.577358	-9.0725002	9.0725002	-0.85292	403.43658	220.49425	182.94234	364.05045	39.38612	267.01852	221.7261	37.551918	45.292431	0.54654008	0.45345995	0.90237343	0.097626545	0.66185999	0.54959345	220.02016	1.0968381	0.00000569	2.8728783	1.5301746	0.006852511	202.07812
0	s1cccc1C(=O)C1=NOC2C(=O)N(C(=O)C12)c1cccc2ccccc12	80	12	0.5	1	6	3.3368421	9.2330656	1719	48	15	39	66.672577	1.7095532	12	3	0.069767445	16	43	4	3	0.069767445	23	0	14.680368	10.928204	9.220623	5.9760675	0	376.392	27	0	20	0	0	0	2	4	0	1	31	18.543242	12.84457	13.164703	8.2079077	0	0.41972107	5.9541965	154	1.3528787	2.1110139	-2.1110139	0.126505	0.13559726	10.739311	49.353413	6.6995511	33.124065	12.949531	12.949531	0	18.648045	98.03923	25.116228	0	5.9023595	40.700764	0	0.76926446	0.59959716	0.14831272	0.23073553	0.40040287	0.082422808	241.71985	188.40663	46.603123	72.502182	125.8154	25.899061	2.1110001	-2.1110001	2.1110001	-2.1110001	0.12648034	0.13548082	0.76926446	0.59959716	0.14831272	0.23073553	0.40040287	0.082422808	241.71985	188.40663	46.603123	72.502182	125.8154	25.899061	0.12648034	0.13548082	18.992716	7.679584	3.1455576	13.779967	5.497643	2.2294526	2.8058274	51.509518	22.168484	10.109374	4	0	0	0	16	51.586025	0	0	0	199.09036	53.659042	0	3.0283999	3.1243138	18.961926	65.411842	0	29.631414	19.399862	0	179.7506	0	34.034435	10.08885	82.805412	19.399862	7.53511	7.8270507	7.9026761	174.60468	18.961926	31.277687	76.040001	0.82815844	314.22202	454.49274	2.8180001	3.5850062	-199.8665	-1434.995	76.239563	-8.7727604	8.7727604	-1.0773	97.884819	38.159611	-4.3798904	35.460464	0.27999291	-4.7493792	-0.75569665	7.0377202	0.4278515	17.702728	39.840355	3.7017329	-201.7587	-1424.3698	26.787741	-8.7504597	8.7504597	-1.02242	0.47310489	6478.8672	4.1488652	3.7116923	-183.60196	-1400.1748	43.490791	-8.9025803	8.9025803	-1.33913	577.20923	275.39011	301.81912	463.40775	113.80151	581.34851	637.1402	26.429022	55.791668	0.47710621	0.52289379	0.80284184	0.19715816	1.0071712	1.1038288	347.81433	1.1438314	0.041722327	4.043304	1.7516881	0.82588702	329.0625
0	Fc1ccc(N=Nc2ccccc2)cc1	80	10	0.5	1	5	3.0677631	7.4599185	420	17	12	24	36.490227	1.520426	9	2	0.079999998	12	25	1	3	0.12	12	0	7.968544	6.6961522	4.5682468	3.7320509	0	200.21599	15	0	12	0	1	0	2	0	0	0	16	10.510225	8.0960121	7.3433366	5.4494896	0	0.59002918	5	72	1.6166075	0.86667544	-0.86667544	0.14253654	0.23709764	0	51.787575	9.0208454	0	0	0	0	73.529427	36.764713	18.842079	0	11.908636	0	0	0.9410035	0.69874936	0.058996495	0.058996495	0.30125061	0	189.94464	141.04485	11.908636	11.908636	60.808422	0	0.86799997	-0.86699998	0.86799997	-0.86699998	0.14285715	0.23644751	0.9410035	0.69874936	0.058996495	0.058996495	0.30125061	0	189.94464	141.04485	11.908636	11.908636	60.808422	0	0.14285715	0.23644751	11.484375	5.915	3.8109641	7.3860908	3.6697767	2.2949986	1.8070202	29.878138	12.361863	5.8547239	2	0	0	0	11	18.842079	0	0	0	163.20593	13.399102	0	4.5124002	0	0	0	0	0	33.326015	0	167.90968	0	20.473608	5.7665	0	48.286129	0	0	14.634513	158.78867	0	0	24.719999	0.73886019	201.85327	270.97952	4.0650001	1.7460324	-110.87646	-556.40076	56.79937	-9.1100397	9.1100397	-0.54598999	36.443779	0.72528285	-1.4854366	27.263485	0.019302769	-1.1741755	-0.056628969	2.5917599	0.098576218	5.9005799	28.74892	2.1483579	-110.71899	-558.0705	37.143021	-9.25424	9.25424	-0.60097998	0.3908357	2410.6177	3.4698827	1.7575943	-100.72775	-541.05078	50.702	-9.4148998	9.4148998	-0.51700997	416.42862	207.20573	209.2229	380.45166	35.976986	179.85457	181.39626	2.0171728	1.5416832	0.497578	0.50242198	0.91360587	0.086394124	0.4318977	0.43559986	222.50955	1.0593439	0.03770145	3.4123569	1.2824391	0.66257262	189
0	[P+]([O-])(OC)(NC(CCC(=O)OCC)C(=O)OCC)C(NC(=O)CCCCN1C(=O)c2ccccc2C1=O)C	80.5	20	0.5	1	10	4.117187	10.187346	5599	59	6	74	124.00163	1.6756977	36	23	0.30666667	6	75	5	23	0.30666667	64	0	23.084045	16.620956	14.269066	7.7229443	1	553.54901	38	0	25	0	0	0	3	9	1	0	39	28.294317	17.681435	18.071936	8.8661385	0	0.30322024	6.2854023	184	1.8268013	3.7674637	-3.7674637	0.071714364	0.090735041	180.97493	80.207726	4.2653861	13.285486	12.949531	67.562912	0	88.1091	24.509808	0	0	17.931307	67.834602	9.8103752	0.68967932	0.36690181	0.16843383	0.31032068	0.63309819	0.14188686	391.35245	208.19519	95.576286	176.08873	359.24597	80.512444	3.766	-3.767	3.766	-3.767	0.071694106	0.090788424	0.68967932	0.36690181	0.16843383	0.31032068	0.63309819	0.14188686	391.35245	208.19519	95.576286	176.08873	359.24597	80.512444	0.071694106	0.090788424	34.202499	17.070845	10.1047	29.649265	14.738741	8.6997242	11.499812	82.15255	61.631451	14.373477	7	0	0	2	20	88.229713	0	0	13.430432	349.91339	85.519958	0	1.549	54.535038	34.391594	105.64283	60.292095	54.095581	35.383869	0	70.572739	94.342026	112.22187	13.66174	170.66626	3.1243138	32.101273	11.505922	0	164.91476	91.559372	147.60574	157.41	0.78666055	567.44116	703.66943	1.498	2.1306131	-317.95309	-2799.9595	-395.52744	-10.19486	10.19486	-0.98799002	40.170578	24.571814	-8.0936632	30.127766	0.089754462	-0.75431883	0.065093562	4.051055	1.9244032	-18.734903	38.221428	3.0603063	-320.24234	-2765.7405	-335.51382	-10.20188	10.20188	-1.3836499	0.83619028	17343.998	5.5975318	2.3837929	-293.61044	-2729.2454	-385.2547	-9.8231697	9.8231697	-1.09525	915.11877	648.80798	266.31076	740.10876	175.00995	2443.4109	1003.1927	382.49719	1440.2181	0.70898771	0.29101226	0.80875713	0.19124289	2.6700478	1.0962431	597.19116	1.0641656	0.11877757	4.963841	2.5603087	1.7107443	520.17188
0	Brc1ccccc1c1ccccc1Br	80.5	7	0.42857143	0.75	4	2.5616851	7.3295994	287	20	12	22	29.087946	1.3221793	8	1	0.043478262	12	23	0	1	0.043478262	11	0	10.546724	6.6188021	5.8686614	3.9047005	0	312.004	14	2	12	0	0	0	0	0	0	0	15	9.9662552	7.9662552	6.7876935	5.6329932	0	0.61744827	4.9068904	70	1.9888167	0.54888433	-0.54888433	0.11454782	0.11135029	4.5044155	34.123089	0	0	0	0	0	116.17658	73.529427	0	0	0	0	0	1	0.83082861	0	0	0.16917142	0	228.33351	189.70601	0	0	38.627502	0	0.55000001	-0.55000001	0.55000001	-0.55000001	0.11454546	0.11090909	1	0.83082861	0	0	0.16917142	0	228.33351	189.70601	0	0	38.627502	0	0.11454546	0.11090909	10.515555	4.6799998	2.3431952	10.512769	4.678659	2.3424854	3.5132616	32.554344	11.325656	6.6605468	0	0	0	0	14	0	0	0	0	222.63914	0	0	5.0251999	0	0	0	0	0	0	0	153.62683	0	91.908188	6.8726001	0	0	0	0	12.481359	141.14548	0	91.908188	0	1.0337456	228.33351	301.81894	5.4580002	1.7278837	-102.00366	-526.28247	60.914478	-9.5395498	9.5395498	-0.01273	42.765495	1.3734689	0.52994162	29.788166	0.000605454	-0.2848798	-0.12666021	3.7319958	0.010831906	7.9979172	29.258224	1.7498245	-101.54011	-524.89777	54.46801	-9.5183601	9.5183601	-0.15477	0.2451579	2165.5859	2.6345572	1.3605896	-97.604897	-519.35571	67.2388	-9.7256098	9.7256098	-0.099009998	428.94531	161.91345	267.03186	428.94531	0	89.052399	146.86752	105.1184	57.815121	0.37746876	0.62253124	1	0	0.20760782	0.34239218	245.94144	1.3277649	0.17239405	2.6933398	1.1441669	1.1182845	234.98438
0	o1c(ccc1C(c1ccc(cc1)C(c1oc(cc1)CC)c1oc(cc1)CC)c1oc(cc1)CC)CC	80.5	15	0.46666667	0.875	8	3.732204	10.071667	4094	55	26	70	88.076073	1.2582296	34	14	0.1891892	26	74	0	14	0.1891892	48	0	21.544325	19.911331	13.071786	11.438793	0	482.62	36	0	32	0	0	0	0	4	0	0	40	25.070339	22.241911	17.626387	14.3604	0	0.33426812	6.321928	192	1.2623653	2.53511	-2.53511	0.047310334	0.18284249	120.11298	59.715405	67.668152	0	0	0	0	102.45631	124.01032	0	0	0	0	10.015024	0.97930688	0.48862049	0.020693131	0.020693131	0.51137954	0	473.96317	236.48166	10.015024	10.015024	247.49654	0	2.53	-2.5320001	2.53	-2.5320001	0.047430828	0.18325435	0.97930688	0.48862049	0.020693131	0.020693131	0.51137954	0	473.96317	236.48166	10.015024	10.015024	247.49654	0	0.047430828	0.18325435	27.5625	12.901786	6.2702169	20.07918	9.3077021	4.4926577	5.1914172	82.198959	44.833038	14.523279	0	0	0	0	24	0	0	0	0	379.40387	77.683182	0	8.6684799	0	0	0	0	49.961716	113.50301	8.8215923	211.71822	0	133.30406	14.0676	38.029385	0	0	58.78331	0	287.19183	0	133.30406	52.560001	0.68566036	483.97818	703.87616	6.7600002	0.72108114	-253.33356	-2311.2966	5.4567199	-8.7627296	8.7627296	0.22994	23.861231	5.0830522	-3.9088254	25.166883	0.015437391	-2.6685512	0.51740605	4.8958311	0.58101976	-11.81738	29.07571	0.9478845	-254.07141	-2299.5496	-56.592258	-8.8777704	8.8777704	-0.00781	0.90878785	11945.076	4.9749851	0.34998715	-237.93431	-2285.801	-32.529598	-8.9443102	8.9443102	0.092030004	898.26611	635.10016	263.16595	885.30029	12.965824	1606.8033	666.33618	371.9342	940.46716	0.70702899	0.29297104	0.98556572	0.01443428	1.7887833	0.74180269	566.24463	0.9454447	0.095763639	4.319952	3.2603469	1.3368394	510.46875
0	O=C(Nc1ccccc1C)c1[nH0]cc([nH0]c1)C(C)(C)C	80.5	11	0.45454547	0.83333331	6	3.2854471	8.3179255	885	29	12	39	56.665176	1.4529532	19	8	0.2	12	40	1	8	0.2	27	0	12.266777	10.464102	6.5724359	4.9047008	0	269.34799	20	0	16	0	0	0	3	1	0	0	21	14.750712	11.629392	9.376029	6.1656852	0	0.48464775	5.3923173	102	1.788576	1.5331557	-1.5331557	0.1801105	0.20912234	57.884182	65.783699	6.6995511	8.6190128	0	12.949531	0	33.211121	93.007744	0	0	5.6825762	19.249496	0.13689101	0.87461901	0.49893123	0.082674786	0.12538096	0.50106877	0.04270618	265.20532	151.28783	25.068964	38.018494	151.93597	12.949531	1.536	-1.536	1.536	-1.536	0.1796875	0.20898438	0.87461901	0.49893123	0.082674786	0.12538096	0.50106877	0.04270618	265.20532	151.28783	25.068964	38.018494	151.93597	12.949531	0.1796875	0.20898438	16.371881	6.8400002	4.4963264	11.918928	4.8890853	3.1708813	2.9136329	44.931068	25.028933	8.0374374	3	0	0	1	12	24.932074	0	0	5.6825762	223.67532	33.048183	0	3.33482	0	56.840595	0	0	32.561287	0	0	105.00145	0	136.06081	7.9864202	23.862217	33.57106	0	8.69907	20.767498	105.00145	5.2587838	133.30406	54.880001	0.69110781	303.22382	389.7337	2.3055301	4.1159129	-140.97115	-944.59442	18.54105	-8.6629896	8.6629896	-0.93493998	65.113777	7.1696897	1.2684309	50.341965	0.001674612	0.71358258	1.3800673	5.4851284	0.44308153	0.73525405	49.073532	3.54614	-141.25987	-938.16248	23.844521	-8.6254597	8.6254597	-1.12488	0.52164459	4241.4355	3.9682548	4.0595937	-128.74286	-924.87537	3.29948	-8.58004	8.58004	-1.12563	537.3089	364.97046	172.33842	491.93585	45.373043	560.59467	264.71182	192.63205	295.88284	0.67925632	0.32074365	0.915555	0.084444992	1.0433377	0.49266225	312.71957	0.94306427	0.03251186	4.2071633	1.5772783	0.75859559	285.60938
0	O=C(OC)C1(C)c2ccccc2N=C1C	80.5	7	0.42857143	0.75	4	2.469681	7.55509	320	27	6	28	41.480671	1.4814526	13	5	0.1724138	6	29	2	5	0.1724138	21	0	9.0731115	7.809401	4.8410606	3.5773504	1	203.241	15	0	12	0	0	0	1	2	0	0	16	11.052042	8.6378279	7.1024075	4.5932055	0	0.59002918	5	80	2.2339551	1.1155376	-1.1155376	0.24909937	0.28469089	57.289524	36.557255	0	0	0	14.708499	0	51.958797	36.764713	0	0	0	19.249496	2.503756	0.83353233	0.50438631	0.09931539	0.16646767	0.49561369	0.067152269	182.57028	110.47676	21.753254	36.461754	108.55527	14.708499	1.117	-1.1160001	1.117	-1.1160001	0.24888094	0.28494623	0.83353233	0.50438631	0.09931539	0.16646767	0.49561369	0.067152269	182.57028	110.47676	21.753254	36.461754	108.55527	14.708499	0.24888094	0.28494623	11.484375	4.1076388	1.6457143	8.4733639	2.9583471	1.1619095	1.6711434	32.49231	18.405691	5.8381467	2	0	0	0	9	19.249496	0	0	0	159.91785	30.611359	0	2.2233	0	10.502212	34.862103	0	3.185575	52.169399	0	70.572739	0	69.408775	5.8579001	34.862103	16.78553	0	3.185575	2.7567475	70.572739	10.502212	102.0359	38.66	0.71856964	219.03204	282.84106	2.214	2.1494513	-111.10648	-657.117	-29.32695	-9.1890497	9.1890497	-0.39802	44.284565	14.412895	-0.19687481	21.886372	0.052241646	0.20015898	-1.1337028	3.2777143	0.55364764	5.7890444	22.083246	1.7773447	-111.40797	-652.42261	-38.785339	-9.1456604	9.1456604	-0.57458001	0.28991538	1398.8993	2.6235392	2.0644975	-102.82342	-642.6153	-41.480049	-9.3409204	9.3409204	-0.50375003	405.83661	267.55255	138.28406	365.41656	40.420044	298.8562	154.32501	129.26848	144.53117	0.6592617	0.34073827	0.90040314	0.099596843	0.73639536	0.38026389	232.595	0.97917974	0.19877833	2.5049403	1.5382526	1.1168166	207.5625
0	O=C(OCC)[nH0]1[nH0]c(C)cc1C(=O)OCC	80.5	9	0.44444445	0.80000001	5	2.8542697	7.7144408	445	21	5	30	50.684467	1.6894822	14	9	0.30000001	5	30	2	9	0.30000001	23	0	9.5189838	6.9915638	5.0062313	2.7415638	0	226.23199	16	0	10	0	0	0	2	4	0	0	16	12.129392	7.4307213	7.5957541	3.1413937	0	0.54356444	5	74	2.5967197	1.5473105	-1.5473105	0.25099072	0.20071036	38.388474	57.929066	6.6995511	0	0	0	33.908009	68.49794	0	0	9.4210396	13.566921	16.070677	2.503756	0.73257792	0.44561467	0.13013461	0.26742211	0.55438536	0.13728748	180.93607	110.06033	32.141354	66.049362	136.92511	33.908009	1.544	-1.549	1.544	-1.549	0.25129533	0.2007747	0.73257792	0.44561467	0.13013461	0.26742211	0.55438536	0.13728748	180.93607	110.06033	32.141354	66.049362	136.92511	33.908009	0.25129533	0.2007747	14.0625	6.6666665	3.7692308	10.708464	4.9760318	2.7712607	3.3303537	32.343102	23.032898	5.8145308	3	0	0	0	6	36.554882	0	0	0	148.15079	52.314625	0	1.37282	0	33.501678	21.999775	41.852516	29.375711	0	0	17.643185	0	123.84026	5.53405	69.724205	18.439579	0	5.513495	0	17.643185	56.914619	99.978043	70.419998	0.78385866	246.98543	288.61325	1.331	4.691947	-137.32112	-781.18408	-90.426857	-10.35629	10.35629	-0.55071998	32.57835	8.9835739	0.58149499	15.501335	0.24571221	-2.0022583	0.64023811	1.4152435	0.68279666	5.7922482	14.919841	4.1881461	-137.88715	-777.70752	-128.79031	-10.4832	10.4832	-0.60852998	0.76079947	2033.7201	2.998255	4.0648966	-125.7188	-763.21436	-123.70201	-10.20396	10.20396	-0.81194001	465.61969	310.8688	154.75089	380.9509	84.6688	479.98145	239.70911	156.11792	240.27232	0.66764534	0.33235466	0.81815886	0.18184111	1.0308443	0.51481742	257.02698	1.0514777	0.095241129	2.9869938	2.0299623	0.92182094	215.15625
0	O=C(OCC)[N+]1=NC(=CC1C)C(=O)OCC	80.5	10	0.5	1	5	2.9918911	7.6891451	465	21	0	30	50.684467	1.6894822	14	9	0.30000001	0	30	4	9	0.30000001	26	0	9.5189838	6.9915638	5.0062313	2.7415638	1	226.23199	16	0	10	0	0	0	2	4	0	0	16	12.129392	7.4307213	7.5957541	3.1413937	1	0.54356444	5	74	2.476078	2.0100055	-1.0100056	0.31399918	0.30763966	42.653858	50.967293	14.951293	6.6995511	0	0	33.908009	69.809952	9.4210396	0	2.503756	0	13.566921	2.503756	0.79764521	0.39599675	0.065067306	0.2023548	0.60400325	0.13728748	197.00674	97.805428	16.070677	49.978687	149.18001	33.908009	2.036	-1.034	2.036	-1.034	0.30844793	0.29980657	0.79764521	0.44561467	0.065067306	0.2023548	0.55438536	0.13728748	197.00674	110.06033	16.070677	49.978687	136.92511	33.908009	0.30844793	0.29980657	14.0625	6.6666665	3.7692308	10.708464	4.9760318	2.7712607	3.3303537	32.343102	23.032898	5.7506013	3	0	1	0	6	36.554882	0	0	0	148.15079	52.314625	0	0.75329	0	22.352167	45.861992	41.852516	0	16.663008	18.868406	0	0	123.84026	5.6331401	71.500778	16.663008	0	0	18.868406	0	62.428112	99.978043	67.970001	0.78385866	246.98543	288.61325	1.335	6.0253482	-136.94034	-760.74658	112.07134	-14.21593	15.46042	-11.86149	80.80809	38.026844	7.6837883	21.605959	0.01487664	-40.557522	-8.896924	30.923306	44.544437	-0.86597109	13.922172	5.719255	-137.4953	-759.42163	79.339844	-14.76274	16.04141	-12.13153	2.2392385	2401.5291	3.2581186	5.1965456	-125.32028	-740.68353	88.22541	-14.3595	15.75569	-12.07759	478.05792	347.75299	130.30493	420.20563	57.852299	698.98352	131.47768	217.44806	567.50586	0.72742856	0.27257144	0.87898475	0.12101525	1.4621314	0.27502456	258.46643	1.0556173	0.027311966	3.1104326	2.362973	0.51404041	214.3125
0	ClC1=CC(c2ccccc21)c1ccccc1	80.699997	8	0.5	1	4	2.729423	7.7132759	409	24	12	27	31.724855	1.1749947	11	1	0.034482758	12	29	1	1	0.034482758	16	0	9.484746	8.350853	5.7543392	5.1873927	0	226.70599	16	0	15	1	0	0	0	0	0	0	18	10.957819	9.957819	7.8601732	7.2828231	0	0.58587331	5.1699252	86	1.7113103	0.73594278	-0.73594278	0.084784083	0.1130758	8.7851324	42.653858	0	0	0	0	0	6.6256189	152.13098	0	0	0	0	0	1	0.75528038	0	0	0.24471965	0	210.1956	158.75661	0	0	51.438992	0	0.736	-0.73500001	0.736	-0.73500001	0.084239133	0.11292517	1	0.75528038	0	0	0.24471965	0	210.1956	158.75661	0	0	51.438992	0	0.084239133	0.11292517	11.111111	4.704	2.0799999	8.3992481	3.4834886	1.5166116	1.8286676	35.914722	12.445277	6.8195257	0	0	0	0	16	0	0	0	0	201.0208	0	0	4.4117999	0	0	0	0	9.5567245	0	4.4107962	179.93245	0	39.148643	6.8557	0	0	0	13.967521	3.5006065	176.43184	0	39.148643	0	0.72363096	210.1956	313.28952	4.9439998	1.2921029	-105.98521	-621.38281	68.682747	-8.9734602	8.9734602	-0.20931	46.117844	15.858362	0.30983511	29.502384	0.003036072	-0.44389138	-1.7606759	3.9635584	0.02274603	-1.4488189	29.192549	1.8141612	-105.20872	-617.09558	61.900051	-8.9981098	8.9981098	-0.41215	0.26421466	2055.6829	3.0112484	0.88956618	-98.085365	-608.69916	64.744614	-9.0054197	9.0054197	-0.31529	429.14096	209.5424	219.59856	429.14096	0	154.22321	161.40494	10.056155	7.1817312	0.4882834	0.5117166	1	0	0.35937658	0.37611172	244.90445	1.0063243	0.17665039	2.688282	1.4583672	1.1298795	225.28125
0	S(C)C(SC)=C(C#N)C(=O)NCc1ccccc1	81	10	0.5	1	5	3.1551111	8.0326614	673	24	6	32	54.591316	1.7059786	14	9	0.28125	6	32	2	10	0.3125	23	1	11.898809	8.0938578	7.7197561	3.0142369	0	278.39999	18	0	13	0	0	0	2	1	0	2	18	13.380469	9.2591486	8.7230749	4.2996597	0	0.50325835	5.1699252	80	2.3479972	1.3983229	-1.3983229	0.18892871	0.24843436	38.784641	36.018364	22.508045	8.6190128	0	12.949531	0	43.656017	61.274521	39.521236	17.742489	0	13.566921	0.13689101	0.90958154	0.59671438	0.046488635	0.090418458	0.40328562	0.043929823	268.12433	175.89807	13.703812	26.653343	118.87959	12.949531	1.397	-1.397	1.397	-1.397	0.18897638	0.24838941	0.90958154	0.59671438	0.046488635	0.090418458	0.40328562	0.043929823	268.12433	175.89807	13.703812	26.653343	118.87959	12.949531	0.18897638	0.24838941	16.055555	8.9917355	5.2674899	13.881461	7.7032981	4.4822102	5.9407239	41.017101	22.142899	7.9508853	2	0	0	1	14	31.30941	0	0	5.6825762	232.50949	12.949531	0	2.574384	18.01075	5.2587838	23.862217	47.661102	3.185575	66.567924	0	88.215919	0	82.878662	7.8164701	23.862217	31.059357	18.01075	22.972897	0	106.6555	5.2587838	127.82143	52.889999	0.77938408	294.77768	357.20514	2.744	4.3440614	-129.16466	-805.02478	46.751011	-8.7732201	8.7732201	-1.2295001	47.34304	6.3966684	-0.13113649	24.777925	0.029250512	-4.5228286	-0.43162456	2.6434987	0.44021359	13.927322	24.909061	3.9852536	-132.39061	-806.39825	30.48723	-9.7938499	9.7938499	-1.23785	0.54473799	3364.1094	3.4761655	4.2288599	-119.0118	-781.55731	48.819092	-9.2209301	9.2209301	-1.4766999	504.37344	236.14058	268.23288	464.37991	39.99353	329.8884	374.72134	32.092297	44.832939	0.46818596	0.53181404	0.92070651	0.079293489	0.65405583	0.74294418	308.10281	1.0592474	0.056413066	3.4215484	1.6434256	0.81266683	262.82812
0	FC(F)(F)C(=O)C(=NNc1ccccc1)C(=O)OCC	81	10	0.5	1	5	3.1153426	8.3669825	848	27	6	31	60.997013	1.9676455	11	8	0.25806451	6	31	3	9	0.29032257	22	0	10.39971	7.0938582	5.5329981	3.3677905	1	288.22501	20	0	12	0	3	0	2	3	0	0	20	15.173362	8.052042	9.3583908	4.4789453	0	0.4689956	5.321928	94	2.5787613	2.012296	-2.012296	0.2272121	0.1542733	19.495708	44.808994	0	8.6190128	6.6995511	8.458519	23.754002	43.257484	36.764713	0	49.022301	0	27.133842	2.503756	0.74659836	0.58658636	0.10955874	0.25340161	0.41341367	0.14384288	201.96822	158.6821	29.637598	68.549667	111.83579	38.912071	2.0120001	-2.0109999	2.0120001	-2.0109999	0.22713718	0.15415217	0.74659836	0.58658636	0.10955874	0.25340161	0.41341367	0.14384288	201.96822	158.6821	29.637598	68.549667	111.83579	38.912071	0.22713718	0.15415217	18.049999	8.4444447	6.1199999	13.330985	6.1287184	4.3851209	4.085093	34.731724	20.126278	6.6098595	3	0	0	1	11	36.554882	0	0	9.4210396	175.28081	39.069878	0	2.1489999	0	41.837566	58.724319	20.926258	0	16.663008	0	88.215919	0	80.963104	6.5194702	58.724319	61.543346	7.7595162	0	20.644976	88.215919	37.116081	33.326015	67.760002	0.89284116	270.51788	322.81775	2.37076	6.7847271	-195.89711	-1093.7335	-198.01714	-9.2037601	9.2037601	-0.89371997	48.657684	12.521688	1.8648353	27.124157	0.069570012	-1.8065223	0.026084783	1.5392878	2.4970598	7.3768964	25.259321	6.6351662	-195.49078	-1086.9077	-198.02625	-9.2390699	9.2390699	-1.00954	0.68701279	3375.1956	3.4220288	6.3598967	-178.528	-1061.0084	-202.29309	-9.1922102	9.1922102	-1.03625	493.65912	217.55527	276.10385	411.78589	81.873245	437.72119	555.24487	58.548599	117.52368	0.44069937	0.55930066	0.83415025	0.16584976	0.8866871	1.1247536	280.66898	1.1964973	0.049224742	2.8385284	2.3554287	0.62977433	240.89062
0	S1c2[nH0][nH0]c([nH0]2NC1C=CC)c1ccc(OC)cc1	81	12	0.5	1	6	3.2098279	8.1698065	737	27	11	33	57.05632	1.7289795	14	5	0.14285715	11	35	1	6	0.17142858	23	0	11.516086	8.0414515	6.8539448	3.3153841	0	274.34799	19	0	13	0	0	0	4	1	0	1	21	13.242276	9.1293917	9.3131933	4.5816817	0	0.51875818	5.3923173	100	1.5553163	1.4485933	-1.4485933	0.14375515	0.24017227	40.002354	56.234402	8.6190128	11.190562	13.166624	0	0	67.767296	44.270424	18.842079	0	3.8753545	0	2.503756	0.92664993	0.5150972	0.023939153	0.073350087	0.4849028	0.049410935	246.92613	137.25891	6.3791108	19.545734	129.21295	13.166624	1.448	-1.45	1.448	-1.45	0.1436464	0.23999999	0.92664993	0.5150972	0.023939153	0.073350087	0.4849028	0.049410935	246.92613	137.25891	6.3791108	19.545734	129.21295	13.166624	0.1436464	0.23999999	13.959184	6.1854935	2.8800001	11.173826	4.8854685	2.2510231	2.8731251	40.317101	22.140898	7.6273475	2	0	0	1	11	18.842079	0	0	9.4210396	190.56262	35.319462	0	2.2771001	10.999887	52.990814	2.3471277	0	0	36.076946	0	111.3726	0	70.788986	7.5830698	0	46.102474	0.69307917	7.5905557	23.401724	105.85911	0	100.92942	51.970001	0.78229946	266.47186	350.69434	2.5480001	5.0377545	-138.55199	-870.85541	128.06123	-8.4071398	8.4071398	-0.43447	49.365936	17.814175	1.6812644	28.335608	0.038080025	-2.2331758	-0.22085658	4.054605	0.30111074	-0.65567303	26.654343	4.6645193	-140.39044	-869.78265	66.432083	-8.79809	8.79809	-0.54358	0.31380662	3835.1414	3.7388651	5.5653362	-124.93002	-845.07959	99.903961	-8.80867	8.80867	-0.75357997	510.99246	305.47031	205.52214	488.00006	22.992399	442.32101	298.00711	99.948181	144.31392	0.59779811	0.40220189	0.95500445	0.044995572	0.86561167	0.58319277	292.67957	1.0784516	0.045222767	3.9313889	1.5822574	0.83603519	254.39062
0	O=[N+]([O-])c1ccc2OC3(N(CCCCCCCCCCCCCCCCCC)c4ccccc4C3(C)C)C=Cc2c1	81	26	0.5	1	13	4.3988795	10.353394	7471	68	12	93	118.84672	1.2779217	52	21	0.21875	12	96	2	21	0.21875	82	0	25.83614	23.716969	16.443619	14.683174	0	560.823	41	0	36	0	0	0	2	3	0	0	44	29.133335	25.271528	19.903831	16.623739	0	0.29629606	6.4594316	208	1.1610906	2.4331927	-2.4331927	0.1117241	0.13049941	230.02182	50.875027	0	0	0	6.6995511	0	47.674564	235.78235	0	0	0	33.931049	2.503756	0.92899555	0.52658105	0.059976161	0.071004443	0.47341898	0.011028283	564.35376	319.89172	36.434803	43.134354	287.59641	6.6995511	2.448	-2.4300001	2.448	-2.4300001	0.11111111	0.1308642	0.92899555	0.52658105	0.059976161	0.071004443	0.47341898	0.011028283	564.35376	319.89172	36.434803	43.134354	287.59641	6.6995511	0.11111111	0.1308642	33.884296	16.9	8.5901251	28.726065	14.265529	7.2286873	9.9949389	102.63924	61.998764	16.926552	0	0	0	0	34	0	0	0	0	512.18231	58.292427	0	10.756	14.124202	7.0856161	0	69.374588	6.37115	0	0	141.14548	319.53766	110.73497	17.18494	7.0856161	10.999887	54.059322	11.614578	5.513495	443.03995	36.082764	99.978043	58.290001	0.66063386	607.4881	848.91656	12.845	5.6709466	-290.50375	-2768.8149	-52.78587	-8.4544201	8.4544201	-0.97488999	90.159523	32.54723	-3.8932686	69.542496	0.77725935	0.53351802	1.1159981	9.9153881	0.37050876	-23.738855	73.435768	5.3731308	-291.33841	-2749.6794	-17.24119	-8.5859299	8.5859299	-1.22478	1.1154984	37540.059	8.181531	5.3001132	-271.98621	-2734.0063	-69.560043	-8.39153	8.39153	-1.13553	1035.3098	765.00616	270.30368	947.83514	87.474693	1872.7351	656.83795	494.70248	1215.8971	0.73891521	0.26108482	0.91550869	0.08449132	1.8088644	0.63443613	677.02521	0.92832273	0.035817392	8.0071697	2.2290709	1.5153955	604.125
0	O(C)c1cc2CCN(C)C(C)c2cc1OCc1ccccc1	81.5	11	0.45454547	0.83333331	6	3.2643299	8.6221352	1083	35	12	45	60.38084	1.3417965	23	7	0.14893617	12	47	0	7	0.14893617	35	0	13.503833	12.240123	7.7653284	5.6385164	0	297.39798	22	0	19	0	0	0	1	2	0	0	24	15.526733	13.53517	10.685872	7.3433366	0	0.46637034	5.5849624	114	1.5707622	1.4854451	-1.4854451	0.071875595	0.23247728	83.989799	70.401314	16.917038	0	0	0	0	81.823105	61.274521	0	0	0	0	5.0075121	0.98432279	0.46367869	0.015677219	0.015677219	0.53632128	0	314.40579	148.10513	5.0075121	5.0075121	171.30815	0	1.489	-1.483	1.489	-1.483	0.071860306	0.23263654	0.98432279	0.46367869	0.015677219	0.015677219	0.53632128	0	314.40579	148.10513	5.0075121	5.0075121	171.30815	0	0.071860306	0.23263654	16.84375	7.7134986	3.9256198	13.410684	6.0700212	3.0631125	3.7001426	51.48024	30.955761	8.9463921	1	0	0	0	17	0	0	0	0	281.11746	21.924551	0	4.1849699	21.999775	3.1243138	0	18.439579	9.5567245	87.14946	0	123.50229	3.9819686	64.739128	8.8832998	0	25.12409	0	24.025549	0	163.29695	18.439579	101.60707	21.700001	0.6756317	319.4133	440.17767	3.84674	2.1831126	-155.93661	-1135.0483	-21.697519	-8.7177401	8.7177401	0.21822999	76.767929	12.551628	2.893667	54.667583	0.054873403	-0.90579253	0.97330731	5.6221261	0.15126806	2.8984103	51.773914	1.6546558	-156.35208	-1123.9752	-25.080709	-8.7267504	8.7267504	-0.031709999	0.58284217	4834.6182	4.0319219	1.9777659	-145.46606	-1115.4916	-31.257931	-8.8431702	8.8431702	0.13657001	577.37256	404.83322	172.53934	566.83075	10.54182	602.79663	255.87584	232.29387	346.92081	0.70116466	0.29883537	0.98174173	0.018258262	1.0440341	0.44317284	346.20206	0.94877982	0.050594743	3.9357412	2.0268466	0.88527709	313.45312
0	O(C)c1cc2CC(C#N)c2cc1OC	81.5	8	0.5	1	4	2.6828392	7.3125787	297	20	6	25	37.988911	1.5195564	11	5	0.1923077	6	26	0	5	0.1923077	19	1	8.2028675	6.9391575	4.442204	2.9938524	0	189.21399	14	0	11	0	0	0	1	2	0	0	15	10.129392	7.7151785	6.7955551	3.857738	0	0.61744827	4.9068904	72	1.9645541	1.0074434	-1.0074434	0.10518061	0.34278113	58.526085	58.687981	16.917038	0	0	0	0	37.628201	0	0	17.742489	0	0	5.0075121	0.97425568	0.31041291	0.025744332	0.025744332	0.68958706	0	189.5018	60.378201	5.0075121	5.0075121	134.1311	0	1.0089999	-1.007	1.0089999	-1.007	0.10505451	0.34260178	0.97425568	0.31041291	0.025744332	0.025744332	0.68958706	0	189.5018	60.378201	5.0075121	5.0075121	134.1311	0	0.10505451	0.34260178	10.515555	4.2448978	1.76	7.8041048	3.0707047	1.2483174	1.7117217	29.398724	16.517277	5.3775411	1	0	0	0	9	17.742489	0	0	0	145.66747	21.924551	0	1.867054	21.999775	0	0	47.661102	6.37115	89.636139	4.4107962	35.286369	0	10.486856	5.1603999	0	53.059132	0	37.870548	0	54.154774	0	70.767738	42.25	0.72930723	194.50931	259.44345	1.15274	2.5673428	-104.27406	-559.53754	17.30582	-8.6241198	8.6241198	0.13875	53.752861	18.109724	3.6130261	30.423496	0.001843276	-5.3615484	0.34019837	2.8385217	0.018142663	2.0390794	26.810471	2.5013328	-104.56525	-556.2132	-2.9241099	-8.5992899	8.5992899	-0.12728	0.58505452	1507.2913	2.822422	2.9408493	-96.24604	-547.51752	13.23661	-8.7938299	8.7938299	-0.00648	407.12225	298.63733	108.48491	392.12766	14.994595	301.32507	109.24431	190.15244	192.08078	0.73353237	0.26646766	0.96316934	0.036830693	0.74013412	0.26833293	219.74304	0.96869814	0.075641841	2.3722181	2.0488997	0.65243268	195.32812
0	ClC(=O)C1CC(OC)C(OC)C(OC)C1	81.5	7	0.42857143	0.75	4	2.6064122	7.5469317	350	23	0	32	49.29385	1.5404328	17	7	0.21875	0	32	1	7	0.21875	31	0	9.9905014	7.2236147	5.2912574	2.588335	1	236.69499	15	0	10	1	0	0	0	4	0	0	15	11.422285	7.3009648	7.133759	2.6329932	0	0.56650949	4.9068904	70	2.6921623	1.4777806	-1.4777806	0.15226497	0.25518143	96.319901	60.994488	4.9049287	0	10.769726	0	0	46.984573	0	0	0	0	13.566921	7.5112681	0.86787939	0.28235739	0.087442569	0.13212062	0.71764261	0.044678055	209.20389	68.062759	21.07819	31.847916	172.98904	10.769726	1.474	-1.477	1.474	-1.477	0.15264586	0.25524712	0.86787939	0.28235739	0.087442569	0.13212062	0.71764261	0.044678055	209.20389	68.062759	21.07819	31.847916	172.98904	10.769726	0.15264586	0.25524712	13.066667	5.915	2.9822485	13.498098	6.1251526	3.0943058	5.5118608	34.323483	25.71052	5.7993493	4	0	0	0	10	21.07819	0	0	0	195.75832	10.769726	0	1.2068	0	6.0026426	76.26783	0	4.4107962	106.1516	0	0	37.736813	39.148643	5.5974998	56.861881	0	4.4107962	19.405949	0	37.736813	6.0026426	145.30025	44.759998	0.80670196	241.0518	293.41071	0.79247999	4.3536549	-137.48743	-814.69397	-183.31648	-10.05066	10.05066	0.36263999	52.032494	9.6073408	4.0253501	23.584772	0.019691395	-3.7180591	0.1733648	3.2023385	0.22355595	15.444987	19.559422	4.7438951	-137.17332	-798.83527	-165.92377	-10.44671	10.44671	0.11597	0.79559833	1981.8507	2.8936162	3.9915447	-127.42069	-798.55359	-165.7767	-10.28568	10.28568	0.26052001	428.25397	313.81598	114.438	383.1131	45.140881	462.56476	169.02492	199.37799	293.53986	0.7327801	0.26721993	0.89459318	0.1054068	1.0801178	0.39468384	258.8476	1.0707153	0.3762075	2.1284475	1.5304019	1.3054993	221.0625
0	O=C1OC(O)C(C)=C1C	81.5	4	0.25	0.33333334	3	1.8520451	6.0431309	80	11	0	17	25.222206	1.4836591	8	3	0.17647059	0	17	2	3	0.17647059	15	0	5.3410606	4.0773501	2.6908245	1.7886752	0	128.127	9	0	6	0	0	0	0	3	0	0	9	7.0165076	4.309401	4.1258979	2.1547005	0	0.7642045	4.1699252	44	2.5942118	0.98106819	-0.98106819	0.29773563	0.37015498	27.800856	4.2653861	0	11.154908	10.324173	14.708499	0	39.703896	0	0	0	0	16.070677	7.7675405	0.62919277	0.48212498	0.18087217	0.37080726	0.51787502	0.18993509	82.925049	63.54211	23.838217	48.870888	68.253822	25.032671	0.98199999	-0.98000002	0.98199999	-0.98000002	0.29735234	0.37040818	0.62919277	0.48212498	0.18087217	0.37080726	0.51787502	0.18993509	82.925049	63.54211	23.838217	48.870888	68.253822	25.032671	0.29735234	0.37040818	7.1111112	2.3195267	1.125	5.7677083	1.82582	0.86006403	1.1700886	18.300344	11.619656	3.1526411	2	0	0	1	5	13.566921	0	0	0	77.942474	17.212255	13.566921	0.198	25.385227	7.7454643	43.388607	0	0	6.37115	0	0	0	66.652031	3.0472801	34.862103	25.385227	0	14.897653	0	0	7.7454643	66.652031	46.529999	0.79564303	131.79593	161.03578	0.072999999	3.9124942	-79.782806	-337.07605	-119.68418	-10.30634	10.30634	-0.46066999	-0.61169696	6.0767918	-1.8217089	1.5062573	0.002706219	-4.4875259	0.068830006	0.10008422	0.17809878	-8.3663664	3.3279662	4.0112476	-80.121902	-336.15643	-127.1872	-10.59486	10.59486	-0.64445001	0.6904043	508.34842	1.9918673	4.0549235	-74.397919	-330.40125	-124.14773	-10.31837	10.31837	-0.44297001	295.29584	181.45186	113.84397	177.55043	117.74541	178.18573	111.56709	67.607887	66.618629	0.61447483	0.38552517	0.60126287	0.3987371	0.6034143	0.37781465	148.44942	1.0545431	0.11100464	1.7701468	1.438867	0.58976614	121.5
0	S(Cc1ccccc1)C(SCc1ccccc1)=C(C#N)C#N	81.5	12	0.5	1	6	3.3507519	8.6306381	1175	28	12	36	53.75568	1.4932134	14	8	0.21621622	12	37	1	9	0.24324325	22	2	13.531633	10.187716	8.6824837	5.2784739	0	322.45599	22	0	18	0	0	0	2	0	0	2	23	15.62311	12.208896	10.830029	7.5993195	0	0.4530769	5.523562	102	1.7652307	1.2787863	-1.2787863	0.11553227	0.14865467	38.416294	48.814522	42.807552	0	0	0	0	4.4170794	122.54904	39.521236	35.484978	0	0	0	1	0.60833079	0	0	0.39166921	0	332.01071	201.97234	0	0	130.03838	0	1.281	-1.278	1.281	-1.278	0.11553474	0.14866979	1	0.60833079	0	0	0.39166921	0	332.01071	201.97234	0	0	130.03838	0	0.11553474	0.14866979	18.340265	10.714286	6.5743942	14.11992	8.1383066	4.9450655	5.2232838	49.015102	21.184898	9.7076244	2	0	0	0	20	35.484978	0	0	0	286.56058	0	0	5.1887679	0	0	0	95.322205	6.37115	3.185575	0	176.43184	0	98.906212	9.4138002	0	62.118713	0	42.760216	0	210.89897	0	64.439079	47.580002	0.74766374	332.01071	431.28482	4.8930001	3.1119061	-142.97316	-940.8078	139.35159	-8.7854605	8.7854605	-1.77661	49.612564	2.9521916	0.44009379	36.547508	0.004737187	-1.2980219	-0.89229923	4.3328772	0.12483454	6.6675467	36.107414	3.0398092	-146.05148	-943.36597	124.44688	-9.5632896	9.5632896	-1.6501	0.37026995	5494.4336	4.127872	2.9723165	-131.87106	-915.46252	157.96088	-9.2418299	9.2418299	-2.0019801	584.79535	286.42734	298.36801	584.79535	0	366.91345	381.3143	11.94065	14.400868	0.48979074	0.51020926	1	0	0.62742192	0.65204746	357.54013	1.0177631	0.024807861	4.1357279	2.0957112	0.6513983	316.82812
0	ClCc1c(C)c(C)c(C)c(C)c1C	81.800003	6	0.33333334	0.5	4	2.2806838	7.1425867	220	23	6	30	34.700298	1.1566767	17	6	0.2	6	30	0	6	0.2	24	0	9.8410006	8.7071066	5.1553373	4.3535533	1	196.72099	13	0	12	1	0	0	0	0	0	0	13	10.171208	9.1712084	6.0021062	5.2949996	0	0.6193822	4.7004399	64	2.8247223	0.56041312	-0.56041312	0.085875206	0.21480349	83.524086	0	0	0	0	0	0	106.98962	0	29.581947	0	0	0	0	1	0.6205101	0	0	0.37948993	0	220.09566	136.57158	0	0	83.524086	0	0.56400001	-0.55900002	0.56400001	-0.55900002	0.08510638	0.21466905	1	0.6205101	0	0	0.37948993	0	220.09566	136.57158	0	0	83.524086	0	0.08510638	0.21466905	11.076923	4.0221605	1.7751479	10.225179	3.6862948	1.6170527	2.8994634	34.635483	19.004519	5.9230604	0	0	0	0	13	0	0	0	0	207.99513	0	0	4.2339001	0	0	0	0	19.113449	0	0	0	0	224.96216	5.9889002	0	0	0	19.113449	0	19.183437	0	205.77872	0	0.67508698	220.09566	291.40094	4.1100001	1.9182855	-93.027588	-552.7038	-22.02634	-8.9227304	8.9227304	0.16177	44.479633	2.593751	-0.8146767	34.342365	0.03272799	-0.5329659	0.29448777	6.3518276	0.007527798	0.86447114	35.157043	2.3550663	-92.383789	-546.69269	-7.0212798	-9.2846203	9.2846203	-0.40933999	0.27870896	1436.3202	2.7020929	1.7578777	-86.807655	-543.16803	-24.13489	-9.0295095	9.0295095	0.039670002	400.38058	236.41951	163.96109	400.38058	0	133.34061	91.654243	72.45842	41.686356	0.59048694	0.40951306	1	0	0.33303463	0.22891781	234.95006	0.89501268	0.083427005	2.1440525	2.1334691	0.61928242	219.79688
0	O=[N+]([O-])c1ccc(cc1)CC(C#N)(c1ccccc1)C(=O)C	81.800003	11	0.45454547	0.83333331	6	3.2150786	8.6333427	1051	36	12	36	56.572575	1.5714605	14	7	0.1891892	12	37	2	7	0.1891892	22	1	12.022431	9.9032593	6.7056437	5.6891575	1	294.31	22	0	17	0	0	0	2	3	0	0	23	16.164927	11.587576	10.492036	7.7195454	0	0.4530769	5.523562	110	2.0159335	1.4785681	-1.4785681	0.18338111	0.19996518	54.538052	62.716015	0	8.458519	0	6.6995511	0	23.164757	85.784325	0	17.742489	0	47.497971	0	0.82323152	0.56812978	0.15491751	0.17676851	0.43187022	0.021850994	252.40416	174.18954	47.497971	54.197521	132.41214	6.6995511	1.482	-1.478	1.482	-1.478	0.182861	0.20027064	0.82323152	0.56812978	0.15491751	0.17676851	0.43187022	0.021850994	252.40416	174.18954	47.497971	54.197521	132.41214	6.6995511	0.182861	0.20027064	18.340265	8.203125	4.3083901	12.257514	5.3668728	2.7753475	2.9902053	43.861103	18.178898	8.348032	2	0	0	0	16	31.30941	0	0	0	216.23802	49.089119	0	3.1878541	0	12.773228	23.862217	98.596107	6.37115	18.868406	0	158.78867	0	36.082764	8.1214399	30.947832	31.059357	50.935009	22.972897	2.7567475	177.65706	5.6876111	33.326015	86.68	0.75065392	306.60168	392.0715	3.4960001	8.6521158	-162.15802	-1076.3743	51.32201	-10.1907	10.1907	-1.19519	64.821136	7.1173816	-0.8869167	46.153843	0.021233933	-5.2249837	0.2165934	7.5265813	0.54851961	3.7855048	47.04076	8.4322634	-162.43373	-1065.5784	75.436722	-10.00024	10.00024	-1.3659	1.7585503	4250.3047	3.8002093	8.6815186	-148.76584	-1052.8748	42.6035	-10.33296	10.33296	-1.29953	509.61938	253.93202	255.68738	397.54449	112.07491	376.32724	377.90594	1.7553526	1.578683	0.49827778	0.50172222	0.78008115	0.21991885	0.73844767	0.74154544	309.3277	1.0304633	0.11596204	3.3793502	1.346613	1.1507769	285.60938
0	O=C(OCC)C=1N=NC(C)C=1	81.800003	7	0.42857143	0.75	4	2.5412788	6.5809832	163	11	0	20	34.257751	1.7128876	9	5	0.25	0	20	3	5	0.25	17	0	6.4953809	4.7844572	3.3785942	2.034457	1	153.161	11	0	7	0	0	0	2	2	0	0	11	8.2675848	5.1462646	5.236382	2.4342871	0	0.68403846	4.4594316	50	2.2773018	0.93871081	-0.93871081	0.33081898	0.33103919	36.557255	35.736969	6.6995511	0	0	0	14.708499	37.495354	0	9.4210396	9.4210396	0	13.566921	2.503756	0.8147065	0.43590358	0.096746974	0.18529351	0.56409639	0.088546537	135.33121	72.408112	16.070677	30.779177	93.702271	14.708499	0.98100001	-0.98199999	0.98100001	-0.98199999	0.32008156	0.31670061	0.8147065	0.50967926	0.096746974	0.18529351	0.49032074	0.088546537	135.33121	84.663017	16.070677	30.779177	81.447372	14.708499	0.32008156	0.31670061	9.090909	4.1326532	2.5	6.6297121	2.9070535	1.7022291	1.7520844	22.125137	14.032863	4.0410204	3	0	0	0	4	32.409	0	0	0	96.683868	30.611359	0	0.58429003	0	13.258959	34.862103	20.926258	0	33.326015	18.868406	0	0	66.652031	4.1476998	34.862103	33.326015	0	0	18.868406	0	34.185219	66.652031	51.02	0.7735976	166.11038	197.98537	0.77600002	3.1550183	-89.855728	-412.62881	7.7839799	-10.92479	9.9584799	-6.3241801	64.142982	31.97509	0.45154592	5.8049927	0.040548638	-0.87381303	-6.1649485	27.639921	38.936073	4.8473792	5.353447	3.555109	-90.174484	-410.18716	-17.89238	-10.66099	10.98883	-6.8925099	0.49940312	1030.6318	2.5940461	3.1949093	-81.424576	-400.28741	-7.9944401	-10.54304	9.9503298	-6.3781099	357.84985	231.44673	126.40313	317.90912	39.940735	217.09703	118.81894	105.0436	98.278091	0.64677048	0.35322949	0.88838691	0.11161311	0.60667074	0.33203572	181.62938	1.0372808	0.056380678	3.0446253	0.95375103	0.7229346	147.65625
0	O=[N+]([O-])c1ccccc1CC#N	82	6	0.5	1	3	2.4521687	6.8721547	197	15	6	18	31.548876	1.7527152	6	3	0.16666667	6	18	1	3	0.16666667	10	1	6.2274318	4.5165076	3.3468189	2.534457	0	162.14799	12	0	8	0	0	0	2	2	0	0	12	8.9746914	5.3973413	5.7532187	3.5580783	0	0.65002245	4.5849624	54	2.4611568	0.8804161	-0.8804161	0.31260237	0.29340896	22.994215	50.090397	0	0	0	6.6995511	0	0	36.764713	0	17.742489	0	33.931049	0	0.75847095	0.52572215	0.20170349	0.24152905	0.47427785	0.039825555	127.59181	88.438248	33.931049	40.6306	79.784164	6.6995511	0.88	-0.87900001	0.88	-0.87900001	0.3125	0.29351535	0.75847095	0.52572215	0.20170349	0.24152905	0.47427785	0.039825555	127.59181	88.438248	33.931049	40.6306	79.784164	6.6995511	0.3125	0.29351535	10.083333	4.8888888	2.7777777	6.3815556	2.94784	1.6115556	1.5676504	21.884758	8.4752417	4.3739648	1	0	0	0	8	17.742489	0	0	0	105.57855	40.6306	0	1.660854	0	7.0856161	0	98.596107	3.185575	18.868406	0	70.572739	0	2.7567475	4.2413402	7.0856161	31.059357	50.935009	19.787321	2.7567475	89.441139	0	0	69.610001	0.80021214	168.22241	202.63126	1.587	6.5014501	-93.551491	-438.40463	54.655949	-10.63166	10.63166	-1.15453	29.670681	3.7546787	-1.9598444	18.590168	0.013474989	-5.8425345	0.74469626	2.3462217	0.81650054	4.2214398	20.550013	6.3331947	-93.719147	-435.29465	66.792488	-10.48941	10.48941	-1.1026599	1.4131194	892.0921	2.3455734	6.6634216	-84.467873	-423.57281	48.78656	-10.75739	10.75739	-1.2363	332.80643	163.92288	168.88354	259.63098	73.17543	144.25214	148.44864	4.96066	4.196497	0.49254724	0.50745279	0.78012615	0.21987385	0.43344155	0.44605097	175.19395	1.0530159	0.11992966	1.9335606	1.5424898	0.66960871	153.98438
0	O=C(OCC(=O)C1(C)CCC(C)C1(C)C)c1ccccc1	82	11	0.45454547	0.83333331	6	3.2303841	8.4745436	967	36	6	45	57.28075	1.2729056	24	9	0.19565217	6	46	2	9	0.19565217	38	0	13.310166	12.085422	7.5431118	6.6420641	0	288.38699	21	0	18	0	0	0	0	3	0	0	22	15.673362	12.966255	9.787529	7.7245803	0	0.46827638	5.4594316	110	1.8799888	1.5174173	-1.5174173	0.19388098	0.20018993	74.7201	29.857702	14.951293	8.458519	0	14.708499	0	41.912434	111.75542	0	0	0	27.133842	2.503756	0.86396968	0.56228393	0.090912439	0.13603032	0.43771604	0.045117877	281.65549	183.30545	29.637598	44.346096	142.69612	14.708499	1.521	-1.518	1.521	-1.518	0.19329388	0.2002635	0.86396968	0.56228393	0.090912439	0.13603032	0.43771604	0.045117877	281.65549	183.30545	29.637598	44.346096	142.69612	14.708499	0.19329388	0.2002635	17.355371	6.6299357	3.3471074	14.054422	5.3083997	2.6566625	3.55269	50.089031	30.068968	8.3761101	2	0	0	0	16	27.133842	0	0	0	254.76881	25.670774	0	3.8749001	0	13.433075	34.862103	20.926258	31.458588	0	0	88.215919	37.736813	133.30406	8.2017498	58.724319	0	4.4107962	3.185575	0	125.95274	34.359333	133.30406	43.369999	0.68477207	326.00156	421.14304	4.2340002	0.83089167	-155.97844	-1130.7333	-117.64522	-9.9718199	9.9718199	-0.37619001	72.208359	11.784424	1.3803642	43.933212	0.041123711	-1.1529329	0.58308917	7.3698764	0.20501187	8.4966345	42.552849	0.66263944	-156.42868	-1113.6497	-83.350708	-9.70154	9.70154	-0.47843	0.37986758	4410.019	3.910501	0.73110121	-146.76028	-1112.3291	-101.73349	-10.04701	10.04701	-0.46204999	538.8479	339.1055	199.7424	481.75171	57.096176	515.77942	303.20895	139.36308	212.57048	0.62931579	0.37068421	0.89404029	0.10595973	0.95718932	0.5626986	335.08801	0.95472622	0.10877112	3.8201761	1.4226531	1.2599119	302.0625
0	O=[N+]([O-])c1ccccc1C=C1c2ccccc2NC1=O	82	9	0.44444445	0.80000001	5	3.0043113	8.3662996	782	31	12	30	48.629192	1.620973	10	2	0.0625	12	32	3	3	0.09375	17	0	10.368111	8.1961527	6.02493	4.7320509	0	266.25598	20	0	15	0	0	0	2	3	0	0	22	14.112519	9.828063	9.6647034	6.7828231	0	0.49991596	5.4594316	106	1.6669354	1.515221	-1.515221	0.18359853	0.21223621	23.371534	44.62505	0	8.6190128	0	19.649082	0	36.764713	61.274521	0	0	0	47.497971	0.13689101	0.72189683	0.6021114	0.19688807	0.27810317	0.3978886	0.081215106	174.65483	145.67409	47.634861	67.283943	96.264679	19.649082	1.517	-1.515	1.517	-1.515	0.18325643	0.21254125	0.72189683	0.6021114	0.19688807	0.27810317	0.3978886	0.081215106	174.65483	145.67409	47.634861	67.283943	96.264679	19.649082	0.18325643	0.21254125	14.917356	6.405827	3.1224489	9.9141445	4.1563697	1.990526	2.0603423	37.673931	13.80607	7.3202324	1	0	0	1	13	13.566921	0	0	5.6825762	152.9301	60.279682	0	3.0875001	0	30.35515	23.862217	50.935009	6.37115	0	0	144.33105	17.643185	5.513495	7.60391	30.947832	0	50.935009	6.37115	26.70982	141.14548	22.901968	0	74.919998	0.78610802	241.93877	338.70154	3.1719999	4.5811491	-148.65771	-922.78375	57.09066	-8.90938	8.90938	-0.85597003	70.817116	23.734087	-2.1574473	32.527775	0.042443283	-6.8611598	-0.37560228	3.4186459	0.32610959	11.469768	34.685223	4.7339234	-148.93433	-916.58508	48.23875	-8.7988997	8.7988997	-0.96355999	1.1281012	2775.9651	3.2289202	4.7165465	-135.83624	-901.1778	29.23007	-8.8676004	8.8676004	-1.0261101	464.67175	247.04791	217.62384	355.98541	108.68634	374.7717	329.70013	29.42407	45.071564	0.53166115	0.46833888	0.76610082	0.23389916	0.80652994	0.70953339	270.80981	1.1033659	0.13132675	3.2479279	1.2958976	1.1770176	241.3125
0	O=C(OC)C1=NNC(C)=C1	82	6	0.5	1	3	2.3319473	6.3110805	120	10	0	17	30.325609	1.7838594	7	4	0.23529412	0	17	3	4	0.23529412	14	0	5.7882738	4.0773501	2.7910604	1.3273503	0	139.134	10	0	6	0	0	0	2	2	0	0	10	7.5604777	4.4391575	4.736382	1.7271802	0	0.72192812	4.321928	46	2.3354018	1.0954164	-1.0954164	0.28616503	0.28626409	37.793816	17.061544	6.6995511	15.318564	0	0	14.708499	31.002581	0	0	9.4210396	0	17.442276	2.503756	0.77193707	0.39729521	0.13126567	0.22806291	0.60270482	0.09679725	117.2971	60.369652	19.946032	34.65453	91.58197	14.708499	0.98799998	-0.98900002	0.98799998	-0.98900002	0.31680161	0.31749243	0.79744095	0.39729521	0.1057618	0.20255904	0.60270482	0.09679725	121.17245	60.369652	16.070677	30.779177	91.58197	14.708499	0.31680161	0.31749243	8.1000004	3.4082839	1.9911112	5.697825	2.2910638	1.2890133	1.305408	19.031551	11.846449	3.5686612	3	0	0	0	4	32.409	0	0	0	87.574928	23.911806	0	1.06099	0	7.7454643	34.862103	3.9819686	0	71.466629	0	17.643185	0	33.326015	3.3872001	34.862103	33.326015	3.9819686	2.7567475	0	17.643185	7.7454643	68.709885	38.66	0.78979695	151.95163	177.44055	1.283	3.2161896	-83.099037	-353.71924	14.14329	-10.92146	10.00211	-6.36971	26.34553	18.998648	1.2422342	6.4967909	0.02688605	-1.8564667	-0.60412592	0.48734975	1.1245617	0.93998021	5.2545567	3.0721967	-83.400909	-353.28278	-18.801121	-10.90097	10.25166	-6.4885602	0.46229535	790.81824	2.3840847	3.0264916	-74.938965	-342.41544	-2.0773699	-10.57912	9.9967604	-6.4375	324.88263	199.83279	125.04986	278.22287	46.659782	188.64215	118.04707	74.782936	70.595085	0.61509222	0.38490778	0.85637957	0.14362042	0.58064705	0.36335292	160.79115	1.0536712	0.035460565	2.8675189	0.88283348	0.53998178	132.04688
0	c1ccc(cc1)C=CCCC=Cc1ccccc1	82	13	0.46153846	0.85714287	7	3.50792	7.9632692	809	19	12	36	36	1	18	5	0.13513513	12	37	2	7	0.1891892	23	0	10.497117	10.497117	6.3818808	6.3818808	0	234.342	18	0	18	0	0	0	0	0	0	0	19	12.468409	12.468409	8.9494896	8.9494896	0	0.52150291	5.2479277	82	1.3925889	0.98267007	-0.98267007	0.063443094	0.084629551	17.061544	59.715405	0	0	0	0	0	21.819706	171.56865	0	0	0	0	0	1	0.71581495	0	0	0.28418508	0	270.16531	193.38837	0	0	76.776947	0	0.98199999	-0.98400003	0.98199999	-0.98400003	0.063136458	0.084349595	1	0.71581495	0	0	0.28418508	0	270.16531	193.38837	0	0	76.776947	0	0.063136458	0.084349595	14.409972	8.9917355	6.1440001	9.8168802	5.9731297	4.0055389	3.2576389	43.682274	19.677727	7.9015384	0	0	0	0	18	0	0	0	0	257.353	0	0	5.1933999	0	0	0	0	6.37115	0	0	211.71822	73.023178	0	8.0186005	0	0	0	6.37115	0	249.45502	35.286369	0	0	0.61894459	270.16531	378.61548	6.3554001	0.14978318	-110.62787	-681.27972	62.92968	-8.9057703	8.9057703	0.041730002	42.785118	2.4407306	0.25635532	38.230091	0.029966239	-0.80899155	0.23401068	3.2565732	0.1079429	-1.4062518	37.973736	0.042930175	-110.77319	-678.23114	66.45327	-8.8659401	8.8659401	-0.076049998	0.006733176	5509.3213	4.8486853	0.11406139	-104.44554	-669.55774	67.689819	-9.0506697	9.0506697	-0.11809	543.67212	311.9772	231.69493	543.67212	0	306.36163	227.98781	80.282288	78.373817	0.57383335	0.42616662	1	0	0.56350434	0.41934797	305.68506	0.86120516	0.034148328	4.7434402	1.1785651	0.87655294	272.10938
0	S(Cc1ccccc1)C(SCc1ccccc1)=C(C#N)C(=O)OCC	82	12	0.5	1	6	3.3828871	9.0215349	1614	33	12	44	69.065804	1.5696775	19	11	0.24444444	12	45	2	12	0.26666668	30	1	15.608023	11.894823	9.8629065	5.9855809	0	369.509	25	0	20	0	0	0	1	2	0	2	26	17.907566	13.786246	12.240713	8.2315111	0	0.41335541	5.7004399	116	1.8788195	1.7007173	-1.7007173	0.17978145	0.18295112	51.212452	72.296585	22.508045	0	0	0	14.708499	23.164757	122.54904	39.521236	17.742489	0	13.566921	2.503756	0.9189539	0.57678598	0.042316448	0.081046082	0.42321402	0.038729634	348.9946	219.0482	16.070677	30.779177	160.72559	14.708499	1.7029999	-1.699	1.7029999	-1.699	0.17968291	0.18304886	0.9189539	0.57678598	0.042316448	0.081046082	0.42321402	0.038729634	348.9946	219.0482	16.070677	30.779177	160.72559	14.708499	0.17968291	0.18304886	21.301775	12.398438	7.6370807	17.368616	10.017875	6.1288519	6.9598646	56.373066	28.864933	10.833107	2	0	0	0	21	31.30941	0	0	0	317.728	17.212255	0	5.2282839	0	7.7454643	34.862103	68.587364	6.37115	3.185575	0	176.43184	0	132.23222	10.5158	34.862103	31.059357	0	26.158472	0	210.89897	28.671722	97.765099	50.09	0.75259101	379.77377	490.98245	5.5149999	1.9056576	-175.92688	-1265.2074	20.698721	-8.5038605	8.5038605	-1.52072	59.925545	5.0264874	-0.21801877	39.47411	0.080761515	-1.8372066	-0.52467024	4.2229452	0.28069827	11.645909	39.692131	2.0935769	-179.22923	-1259.1757	8.8443403	-9.4651699	9.4651699	-1.38143	0.347287	6598.7461	4.2258902	2.5197279	-163.98152	-1236.7061	37.879051	-8.94238	8.94238	-1.7408299	657.29712	350.8548	306.44232	638.40771	18.889376	597.50568	520.64551	44.41246	76.860191	0.53378415	0.46621585	0.97126204	0.028737957	0.90903443	0.79210073	411.55661	1.043949	0.032364469	3.8814342	2.9121583	0.69827497	353.95312
0	O=COC1OC(=O)c2ccccc21	82	7	0.42857143	0.75	4	2.5113611	7.1038613	233	18	6	19	28.671522	1.5090275	6	2	0.1	6	20	2	2	0.1	12	0	6.597095	4.9641018	3.7170827	2.3660254	0	178.14299	13	0	9	0	0	0	0	4	0	0	14	9.2591486	5.8449349	6.3256984	3.3164966	0	0.64772749	4.8073549	66	2.0165558	1.310043	-1.310043	0.22650777	0.21552484	2.2085397	23.535469	4.2653861	0	11.154908	39.463364	0	12.254904	36.764713	0	0	0	32.141354	0	0.4884707	0.50164813	0.19866262	0.51152927	0.49835184	0.31286666	79.029015	81.160973	32.141354	82.759628	80.62767	50.618271	1.311	-1.309	1.311	-1.309	0.22654462	0.21543163	0.4884707	0.50164813	0.19866262	0.51152927	0.49835184	0.31286666	79.029015	81.160973	32.141354	82.759628	80.62767	50.618271	0.22654462	0.21543163	9.5510206	4.0221605	1.7751479	6.6865039	2.7224972	1.1673266	1.4003068	23.048758	12.307242	4.439919	2	0	0	0	8	27.133842	0	0	0	110.66801	19.716011	0	1.1241	0	7.7454643	68.065063	0	30.233366	0	0	70.572739	8.5265026	0	4.1858501	69.724205	0	0	14.897653	0	70.572739	7.7454643	22.203074	52.599998	0.84052777	161.78864	211.94183	1.735	5.497745	-109.10303	-516.35724	-121.83103	-10.39178	10.39178	-0.81132001	27.957352	10.940139	-1.8303193	15.195157	0.004468234	-3.4382305	-0.18271443	1.37471	0.2491806	0.62559283	17.025476	5.873405	-109.42986	-513.83716	-127.32971	-10.2345	10.2345	-0.93427002	0.82179213	1121.9636	2.509603	5.0139928	-101.16727	-505.52185	-127.30131	-10.39836	10.39836	-0.83428001	342.84906	189.6727	153.17636	199.4436	143.40546	248.66092	200.50786	36.496342	48.153057	0.5532251	0.4467749	0.58172423	0.41827577	0.72527808	0.58482838	178.83218	1.1537292	0.051759291	2.3204854	1.4504731	0.52792597	154.40625
0	Brc1cccc2CC(=O)c21	82.199997	5	0.40000001	0.66666669	3	2.0690141	6.3412924	108	12	6	15	22.993719	1.5329145	5	0	0	6	16	1	0	0	9	0	6.811367	4.4391575	3.8872283	2.7011237	0	197.03099	10	1	8	0	0	0	0	1	0	0	11	7.1378284	5.1378284	4.7876935	3.6329932	0	0.76016748	4.4594316	54	2.0546129	0.53451413	-0.53451413	0.31576172	0.54566336	21.692833	12.796158	0	8.458519	0	0	0	58.088291	24.509808	0	0	0	13.566921	0	0.90247518	0.69127506	0.097524792	0.097524792	0.30872497	0	125.54561	96.165024	13.566921	13.566921	42.94751	0	0.53399998	-0.53399998	0.53399998	-0.53399998	0.31647941	0.54681647	0.90247518	0.69127506	0.097524792	0.097524792	0.30872497	0	125.54561	96.165024	13.566921	13.566921	42.94751	0	0.31647941	0.54681647	6.6942148	2.25	0.92561984	6.0665226	2.0144897	0.82055259	1.2220947	21.265965	7.714035	4.2864084	1	0	0	0	8	13.566921	0	0	0	113.52811	8.458519	0	2.2611699	0	5.6876111	0	0	30.233366	18.868406	0	55.984657	0	45.954094	4.29005	23.862217	0	0	6.37115	3.0551045	71.797958	5.6876111	45.954094	17.07	1.015631	139.11253	193.99861	2.335	3.7167313	-76.515831	-318.4342	40.18996	-9.9062996	9.9062996	-0.66854	32.764404	19.410685	0.052411769	14.399148	0.0000376	-2.2750287	-3.4023952	2.6586444	0.006850762	-0.30171555	14.346736	3.6036706	-76.392662	-318.45056	17.224199	-9.8569603	9.8569603	-0.73311001	0.71825284	959.3465	2.206584	3.2905164	-72.419853	-311.9187	31.46217	-10.00209	10.00209	-0.67151999	325.0173	148.61977	176.39755	293.51221	31.505117	79.362953	94.196289	27.777784	14.833337	0.45726722	0.54273278	0.90306634	0.096933655	0.24418069	0.2898193	164.77628	1.3268081	0.030829884	1.8581433	1.4841204	0.32626098	148.5
0	Oc1ccc(C)cc1C(O)Cc1ccccc1	82.5	9	0.44444445	0.80000001	5	2.9895866	7.8693442	538	23	12	33	41.861649	1.2685348	16	6	0.17647059	12	34	0	6	0.17647059	22	0	9.7976866	8.9032593	5.6809998	5.1991944	0	228.291	17	0	15	0	0	0	0	2	0	0	18	12.250712	10.250712	8.1647034	7.0100031	0	0.54234898	5.1699252	84	1.8330228	1.3206614	-1.3206614	0.16455851	0.29286286	32.236782	51.751923	0	0	20.648346	0	0	35.419662	85.784325	0	0	0	0	15.535081	0.85009527	0.56649792	0.06436047	0.14990474	0.43350208	0.085544273	205.19269	136.73907	15.535081	36.183426	104.63705	20.648346	1.321	-1.321	1.321	-1.321	0.16426949	0.29295987	0.85009527	0.56649792	0.06436047	0.14990474	0.43350208	0.085544273	205.19269	136.73907	15.535081	36.183426	104.63705	20.648346	0.16426949	0.29295987	13.432098	6.25	3.7288942	9.936574	4.5283842	2.6571248	2.6468601	38.672688	17.491312	6.9035163	2	0	0	2	14	0	0	0	0	186.76904	8.458519	27.133842	3.07219	50.770454	0	0	0	9.5567245	18.868406	0	141.14548	6.4686494	38.569443	6.8060598	0	50.770454	0	21.268803	0	160.01389	0	33.326015	40.459999	0.68314642	241.37611	334.17578	3.4059999	1.4027919	-120.62758	-744.3103	-57.559952	-8.8583899	8.8583899	0.30237001	44.286793	1.6539674	-0.23561184	36.667458	0.02036446	-2.4991729	0.14175314	3.9426005	0.26198319	1.8606515	36.903069	1.4996179	-120.92175	-739.48834	-53.31781	-8.8078299	8.8078299	0.11157	0.30609208	2653.0913	3.4090369	1.3785655	-113.22771	-732.07697	-53.57346	-8.91576	8.91576	0.17835	465.69189	291.34537	174.34653	400.1799	65.511978	384.86722	230.31177	116.99883	154.55545	0.62561828	0.37438172	0.85932332	0.14067666	0.82644176	0.49455824	271.68774	0.9394691	0.03723773	3.4237671	1.5820909	0.66068709	243
0	O=C(c1ccccc1)C1=Nc2ccccc2C1(C)C	82.5	9	0.44444445	0.80000001	5	2.9272316	8.2154722	655	32	12	34	44.883511	1.3201032	15	4	0.11111111	12	36	2	4	0.11111111	22	0	11.051615	10.196153	6.3893714	5.7380338	0	249.31299	19	0	17	0	0	0	1	1	0	0	21	13.457819	11.750712	9.1041899	7.7103434	0	0.51875818	5.3923173	104	1.7332215	1.1416168	-1.1416168	0.18218645	0.2499442	27.800856	51.787575	0	0	8.458519	0	0	14.463444	135.53459	0	0	5.6825762	13.566921	0	0.89231008	0.65779698	0.074815042	0.1076899	0.34220302	0.032874856	229.58646	169.24753	19.249496	27.708015	88.046951	8.458519	1.141	-1.141	1.141	-1.141	0.18229623	0.24978089	0.89231008	0.65779698	0.074815042	0.1076899	0.34220302	0.032874856	229.58646	169.24753	19.249496	27.708015	88.046951	8.458519	0.18229623	0.24978089	13.959184	5.4131112	2.4921579	9.5810661	3.6299412	1.6409315	1.8304583	41.823895	18.676105	7.6641994	2	0	0	0	14	19.249496	0	0	0	205.51044	21.857622	0	3.9331999	0	8.4443588	0	0	30.233366	16.78553	0	158.78867	0	69.408775	7.7335501	23.862217	16.78553	0	6.37115	2.7567475	158.78867	8.4443588	66.652031	29.43	0.6873346	257.29446	362.72437	4.1750002	3.1532042	-126.12032	-842.36011	52.392921	-9.32759	9.32759	-0.60654998	62.806873	17.275618	2.1159322	35.854977	0.017397787	0.075715169	-0.52844858	3.745275	0.27642453	6.4420538	33.739044	3.2331276	-126.33076	-835.08453	37.456032	-9.2247	9.2247	-0.61132002	0.57291883	2633.9194	3.25034	3.1195292	-117.07705	-825.01843	33.336819	-9.5324497	9.5324497	-0.65109998	478.57629	263.61063	214.96568	439.21768	39.358627	300.77972	245.27585	48.644928	55.503864	0.55082256	0.44917744	0.91775894	0.082241073	0.62848854	0.51251149	283.79352	0.96562767	0.11417942	3.1167443	1.6119986	1.0531617	258.1875
0	O=C1OCc2ccccc2C1	82.5	6	0.5	1	3	2.2845867	6.6107807	144	14	6	19	26.181297	1.3779631	8	0	0	6	20	1	0	0	13	0	6.0401111	5.2236147	3.5849338	2.8880105	1	148.161	11	0	9	0	0	0	0	2	0	0	12	7.6817985	5.9746914	5.3601732	3.8745749	0	0.71860999	4.5849624	56	1.9624009	0.86174035	-0.86174035	0.30963862	0.36000368	8.5307722	49.244923	0	0	0	14.708499	0	4.4170794	49.019615	0	0	0	13.566921	2.503756	0.78323239	0.4895176	0.1131805	0.21676764	0.51048237	0.10358714	111.21239	69.50737	16.070677	30.779177	72.484192	14.708499	0.86199999	-0.861	0.86199999	-0.861	0.30974478	0.36004645	0.78323239	0.4895176	0.1131805	0.21676764	0.51048237	0.10358714	111.21239	69.50737	16.070677	30.779177	72.484192	14.708499	0.30974478	0.36004645	7.6388888	3.1640625	1.6	5.4812407	2.1856229	1.0678667	1.0890841	22.778343	11.619656	4.2057762	1	0	0	0	8	13.566921	0	0	0	105.51803	17.212255	0	1.5522701	0	7.7454643	34.862103	0	6.37115	18.868406	0	70.572739	0	20.926258	4.0146999	34.862103	0	0	6.37115	0	110.3674	7.7454643	0	26.299999	0.74042881	141.99156	200.10162	1.753	4.7559891	-82.530655	-391.5921	-59.022839	-9.8701	9.8701	-0.14667	27.055326	6.0051785	-0.028327527	20.386656	0.061403915	-2.8725536	0.19271527	1.6230907	0.036174666	-1.2137178	20.414984	4.7259774	-82.740524	-390.1514	-60.433441	-9.8354197	9.8354197	-0.40037999	0.75943512	783.2182	2.2991877	4.3881516	-77.054756	-383.31543	-61.2435	-9.9284801	9.9284801	-0.21926001	319.72714	190.93359	128.79353	252.12582	67.601311	164.58476	110.89124	62.140053	53.69352	0.59717667	0.4028233	0.78856564	0.21143438	0.51476634	0.34683087	164.5336	1.0209199	0.059939075	1.9981006	1.5094635	0.48918414	145.125
0	ClCCOc1ccc(cc1)C=CC(=O)c1ccc(OCCCl)cc1	82.5	18	0.5	1	9	3.8297908	8.8103285	1724	31	12	42	63.953171	1.5226946	18	9	0.20930232	12	43	2	10	0.23255815	29	0	14.594461	11.10193	8.5967083	5.8034182	1	365.25598	24	0	19	2	0	0	0	3	0	0	25	17.20046	12.786246	11.723877	7.9158163	0	0.42571631	5.643856	112	1.5676732	1.6355112	-1.6355112	0.11377472	0.21004634	41.295124	106.53503	0	8.458519	0	0	0	87.992867	36.764713	59.163895	0	0	13.566921	5.0075121	0.94822955	0.56439412	0.051770434	0.051770434	0.43560588	0	340.21014	202.49591	18.574432	18.574432	156.28867	0	1.6339999	-1.637	1.6339999	-1.637	0.11383109	0.2101405	0.94822955	0.56439412	0.051770434	0.051770434	0.43560588	0	340.21014	202.49591	18.574432	18.574432	156.28867	0	0.11383109	0.2101405	20.313601	11.583767	7.4243975	17.317402	9.8028355	6.2497663	7.0733185	52.208275	25.307726	9.9143381	1	0	0	0	18	13.566921	0	0	0	302.02228	30.38307	0	4.8179002	21.999775	5.6876111	0	80.219391	30.233366	0	0	158.78867	17.643185	88.784142	9.8678503	23.862217	21.999775	0	16.858006	0	158.78867	103.55019	78.297287	35.529999	0.78827721	358.78458	463.35983	5.085	2.1728489	-190.28285	-1167.8051	-68.698303	-9.0655699	9.0655699	-0.69810998	72.768379	15.906276	-1.2975298	48.562412	0.040552795	-4.8622627	1.4153906	3.4422059	0.087925464	3.4015453	49.85994	1.1773496	-189.00198	-1153.1708	-71.658257	-8.9925404	8.9925404	-0.68537003	0.40220082	13338.205	6.0429645	2.0164509	-175.25046	-1146.545	-58.794559	-9.1348	9.1348	-0.74610001	654.81805	333.30353	321.51453	619.64972	35.168354	544.61798	526.31927	11.788981	18.298653	0.50900173	0.49099827	0.94629294	0.053707063	0.83170879	0.80376416	386.11725	1.0849524	0.011190495	5.3115807	1.9087793	0.56188625	336.65625
0	O=C(OC)C=1C(=NNC=1C)C	82.5	5	0.40000001	0.66666669	3	2.2174721	6.6281962	147	14	0	21	35.367901	1.6841857	10	5	0.23809524	0	21	3	5	0.23809524	18	0	6.76371	5	3.2637103	1.75	0	154.16899	11	0	7	0	0	0	2	2	0	0	11	8.4307213	5.309401	5.1639023	2.1547005	0	0.68403846	4.4594316	52	2.5719633	1.0067546	-1.0067546	0.29459107	0.31257191	57.289524	21.704248	0	8.6190128	0	14.708499	0	37.495354	0	0	3.8753545	9.4210396	13.566921	2.503756	0.76238722	0.39520603	0.15067478	0.2376128	0.60479397	0.086938031	128.98349	66.862427	25.491716	40.200214	102.32129	14.708499	1.007	-1.006	1.007	-1.006	0.29493546	0.31312126	0.81807244	0.39520603	0.094989501	0.18192753	0.60479397	0.086938031	138.40454	66.862427	16.070677	30.779177	102.32129	14.708499	0.29493546	0.31312126	9.090909	3.5999999	1.7728531	6.6297121	2.5323665	1.207121	1.5262601	22.791929	14.46607	4.0767636	2	0	0	1	4	22.987961	0	0	9.4210396	96.683868	30.611359	0	0.41249999	17.888229	10.502212	34.862103	0	0	57.989197	0	0	0	66.652031	4.0960698	34.862103	16.663008	17.888229	5.9423227	0	0	10.502212	102.0359	50.689999	0.76370537	169.18372	201.86972	2.5739999	3.8247645	-90.526985	-437.5954	-34.272949	-9.7139702	9.7139702	0.098540001	72.239189	33.981144	-0.64675105	8.2004604	0.004498913	-1.8216932	-1.0187632	28.540995	38.430275	2.5308561	8.8472118	3.8538165	-90.861641	-434.69635	-56.650021	-9.9163399	9.9163399	-0.065820001	0.3545731	826.61292	2.3155415	4.0260181	-82.170418	-425.02902	-51.047031	-9.7219896	9.7219896	-0.049690001	346.75345	252.84442	93.909042	291.26727	55.486191	254.61433	94.472496	158.93538	160.14183	0.72917634	0.27082366	0.83998376	0.16001625	0.73428059	0.2724486	182.51486	1.0039495	0.051083598	2.1488621	1.8022583	0.48567894	153.5625
0	O=C(CC#N)c1ccccc1	82.5	7	0.42857143	0.75	4	2.5454869	6.5837879	164	12	6	18	26.87784	1.4932134	7	3	0.16666667	6	18	1	3	0.16666667	10	1	5.9493198	5.0938582	3.2955213	2.8677905	0	145.161	11	0	9	0	0	0	1	1	0	0	11	8.1044483	6.1044478	5.342535	4.0580783	0	0.68403846	4.4594316	48	2.2446206	0.77348238	-0.77348238	0.22860648	0.37619737	10.739311	50.327751	0	8.458519	0	0	0	0	61.274521	0	17.742489	0	13.566921	0	0.91631013	0.57111967	0.083689854	0.083689854	0.42888033	0	148.54259	92.583931	13.566921	13.566921	69.525581	0	0.773	-0.773	0.773	-0.773	0.22897801	0.37645537	0.91631013	0.57111967	0.083689854	0.083689854	0.42888033	0	148.54259	92.583931	13.566921	13.566921	69.525581	0	0.22897801	0.37645537	9.090909	4.7928996	2.8444445	5.5573983	2.7644045	1.5557208	1.3966271	22.409552	9.2704487	4.413806	2	0	0	0	8	31.30941	0	0	0	117.35902	8.458519	0	1.782984	0	5.6876111	0	47.661102	27.047791	0	0	88.215919	18.868406	0	4.1002498	23.862217	31.059357	0	19.787321	0	107.08433	5.6876111	0	40.860001	0.71039915	162.10951	204.33722	1.209	5.4277368	-76.961136	-349.85892	19.497419	-10.20975	10.20975	-0.69450998	23.949024	2.1064188	-0.24435484	20.18955	0.001324794	-2.9075451	0.64170384	1.5496391	0.085349917	-0.53961194	20.433905	5.0568681	-77.072548	-347.16873	21.584089	-9.9158401	9.9158401	-0.69483	0.86886042	1005.6048	2.6320171	5.5167413	-70.619728	-339.59869	22.97271	-10.28605	10.28605	-0.78105998	337.05814	175.73401	161.32413	312.12347	24.934662	135.84239	124.70354	14.409891	11.138845	0.52137595	0.47862402	0.92602265	0.073977336	0.40302363	0.36997637	172.90962	0.94789344	0.016532522	2.4327235	1.3046756	0.3127968	153.14062
0	O=C(OC(C)(C)C)C(c1ccccc1)C(=O)Cc1ccccc1	82.800003	10	0.5	1	5	3.1777675	8.7859459	1190	31	12	45	57.832443	1.2851654	22	10	0.2173913	12	46	2	10	0.2173913	32	0	13.782704	12.55796	7.7109962	6.8944993	1	310.39301	23	0	20	0	0	0	0	3	0	0	24	16.872032	14.164926	10.865992	8.9494896	0	0.43892586	5.5849624	114	2.0143116	1.6440153	-1.6440153	0.16873674	0.1877237	55.62056	46.919247	0	8.458519	0	14.708499	0	60.66011	122.54904	0	0	0	27.133842	2.503756	0.86901307	0.62869442	0.087541826	0.13098694	0.37130556	0.043445118	294.20749	212.84676	29.637598	44.346096	125.70683	14.708499	1.648	-1.643	1.648	-1.643	0.16808252	0.1880706	0.86901307	0.62869442	0.087541826	0.13098694	0.37130556	0.043445118	294.20749	212.84676	29.637598	44.346096	125.70683	14.708499	0.16808252	0.1880706	19.326389	8.909091	6.4280496	14.241593	6.4665937	4.6124101	4.0041127	52.275448	27.882553	9.2526188	2	0	0	0	18	27.133842	0	0	0	268.74442	25.670774	0	3.9236701	0	13.433075	58.724319	0	6.37115	18.868406	4.4107962	176.43184	0	99.978043	9.0180998	58.724319	0	0	10.781946	0	195.30025	13.433075	99.978043	43.369999	0.68626034	338.55356	452.29626	4.4330001	2.8432281	-165.84282	-1221.3883	-79.310638	-9.4464903	9.4464903	0.088890001	55.696621	5.9979963	-1.389402	41.017776	0.059808683	-0.250366	0.2993058	4.9709139	0.30061397	3.3508217	42.407177	2.6770015	-166.26067	-1207.6869	-63.99081	-9.3574495	9.3574495	-0.060109999	0.6076169	4302.2773	3.723002	2.7258267	-155.65402	-1201.7455	-82.496841	-9.5626898	9.5626898	0.00646	592.45374	363.05011	229.40366	562.99664	29.4571	598.30658	376.91022	133.64645	221.39636	0.61279064	0.38720939	0.95027947	0.049720507	1.009879	0.63618499	368.00174	0.94812673	0.15776646	2.9877126	2.69644	1.1867143	327.375
0	OC12CC=CCC2(O)CC=CC1	83	5	0.40000001	0.66666669	3	2.0746634	6.9107509	166	21	0	26	33.689182	1.2957377	14	2	0.074074075	0	27	2	2	0.074074075	25	0	7.0322552	6.1378284	4.411087	3.9638734	0	166.22	12	0	10	0	0	0	0	2	0	0	13	8.6568546	6.6568542	5.6642137	4.6642137	0	0.68129086	4.7004399	66	2.2114067	1.1212974	-1.1212974	0.18755949	0.34344044	34.123089	17.061544	0	0	20.648346	0	0	34.805252	49.019615	0	0	0	0	15.535081	0.78863949	0.58039749	0.090746045	0.21136051	0.41960248	0.12061448	135.00951	99.359947	15.535081	36.183426	71.832977	20.648346	1.124	-1.122	1.124	-1.122	0.18683274	0.34313726	0.78863949	0.58039749	0.090746045	0.21136051	0.41960248	0.12061448	135.00951	99.359947	15.535081	36.183426	71.832977	20.648346	0.18683274	0.34313726	8.5917158	2.75	1.2345679	7.4606686	2.3546045	1.045406	1.4639103	28.539103	15.304898	4.6375356	2	0	0	2	10	0	0	0	0	126.46796	0	27.133842	1.1486	50.770454	0	0	0	0	0	0	70.572739	75.473625	0	4.6647601	0	50.770454	0	0	0	146.04636	0	0	40.459999	0.70540786	171.19293	235.63672	0.212	0.66500902	-91.679138	-527.31488	-77.710243	-9.5252304	9.5252304	1.18538	23.296585	3.4589589	1.1593056	20.423878	0.000583756	-2.3486679	0.20992316	3.7977698	0.42431155	-4.5945268	19.264572	0.30562395	-91.977592	-522.00824	-62.919861	-9.7530003	9.7530003	0.89833999	0.24005018	744.09479	2.1157897	0.31889027	-86.203545	-517.2934	-69.094421	-9.6071796	9.6071796	1.05181	341.54712	233.929	107.61812	281.59955	59.947567	262.93619	120.74753	126.31088	142.18867	0.68490988	0.31509009	0.82448232	0.17551771	0.76983875	0.35353109	190.73357	0.99495697	0.48933285	1.7480251	1.3538787	1.2227843	167.0625
0	O=C1Cc2cc(OC)cc(C)c21	83	7	0.42857143	0.75	4	2.4349732	6.8634858	187	16	6	22	29.668934	1.3485879	10	3	0.13043478	6	23	1	3	0.13043478	16	0	7.1783037	6.3618073	3.928304	3.1118073	0	162.188	12	0	10	0	0	0	0	2	0	0	13	8.7151785	7.0080719	5.7195454	4.0268402	0	0.68129086	4.7004399	64	2.0003548	0.7980777	-0.7980777	0.21047552	0.43591562	57.23444	29.78545	0	8.458519	0	0	0	47.674564	0	0	0	0	13.566921	2.503756	0.89906853	0.40035033	0.10093147	0.10093147	0.59964967	0	143.15297	63.745243	16.070677	16.070677	95.478409	0	0.79799998	-0.79799998	0.79799998	-0.79799998	0.21052632	0.43609023	0.89906853	0.40035033	0.10093147	0.10093147	0.59964967	0	143.15297	63.745243	16.070677	16.070677	95.478409	0	0.21052632	0.43609023	8.5917158	3.0470915	1.3313609	6.3585672	2.1864231	0.93219805	1.1585431	25.871929	13.80607	4.6446576	1	0	0	0	8	13.566921	0	0	0	119.11798	19.420795	0	1.74239	10.999887	5.6876111	0	0	33.418941	54.252274	0	35.286369	0	38.569443	4.57655	23.862217	10.999887	0	14.800153	0	54.154774	5.6876111	68.709885	26.299999	0.7223419	159.22365	224.53079	1.865	3.3266516	-89.185661	-444.83353	-11.3397	-9.2639704	9.2639704	-0.32256001	45.760746	24.852472	-0.55122244	20.709835	0.0000126	-3.1243045	-2.4693587	3.0548966	0.17808722	-0.38711369	21.261057	3.186348	-89.464417	-442.69205	-33.10202	-9.1776896	9.1776896	-0.47143999	0.36459458	1042.1073	2.5348186	3.0250356	-83.462273	-435.8959	-25.627041	-9.3217497	9.3217497	-0.37020001	356.90771	254.3036	102.60411	315.00241	41.905319	202.93428	81.878082	151.69949	121.0562	0.71251923	0.2874808	0.88258779	0.11741219	0.56859034	0.22940966	186.99637	0.96594375	0.039321944	2.3613946	1.6969602	0.46825892	167.90625
0	O=C1CC(Cc2cc[nH0]cc12)c1ccccc1	83	9	0.44444445	0.80000001	5	2.8853006	7.8777628	500	26	12	30	40.497643	1.3499215	13	1	0.03125	12	32	1	1	0.03125	19	0	9.4658279	8.6103659	5.8541675	5.1336455	0	223.27499	17	0	15	0	0	0	1	1	0	0	19	11.664926	9.957819	8.3433371	6.7659864	0	0.56150466	5.2479277	90	1.6398221	0.99709332	-0.99709332	0.16593887	0.29283106	65.728615	34.123089	0	8.458519	0	0	0	25.373297	61.274521	0	0	0	19.249496	0	0.91013622	0.49436784	0.08986377	0.08986377	0.50563216	0	194.95804	105.89732	19.249496	19.249496	108.31022	0	0.99900001	-0.99699998	0.99900001	-0.99699998	0.16516517	0.29287863	0.91013622	0.49436784	0.08986377	0.08986377	0.50563216	0	194.95804	105.89732	19.249496	19.249496	108.31022	0	0.16516517	0.29287863	12.055402	5.3254437	2.5599999	8.3158751	3.5794394	1.685209	1.7509513	36.97031	16.489691	6.8391566	2	0	0	0	14	19.249496	0	0	0	175.90112	8.458519	0	2.9942701	0	22.473141	0	0	33.418941	18.868406	4.4107962	140.28783	18.868406	0	6.6071501	23.862217	16.78553	0	13.967521	0	178.02463	5.6876111	0	29.959999	0.69824123	214.20753	319.7677	2.1270001	4.342773	-113.88026	-719.91046	17.515591	-9.6169395	9.6169395	-0.63331997	47.508167	5.6021028	-0.15451795	39.283546	0.035811398	-1.9836656	0.75684088	3.9223793	0.072486557	-2.0925121	39.438065	3.9353497	-114.04044	-714.5481	20.601299	-9.5239401	9.5239401	-0.74852002	0.74563313	1838.7551	2.8697357	4.2018838	-105.49364	-704.34723	14.30326	-9.7445202	9.7445202	-0.72593999	426.38147	278.68042	147.70103	379.44412	46.937332	278.40173	147.25793	130.97939	131.14381	0.65359414	0.34640586	0.88991702	0.11008295	0.65294057	0.34536666	244.46257	0.97466749	0.34614298	2.3854611	1.5114903	1.4034601	229.07812
0	OCCC1C(O)C2(C)CCC1C2(C)C	83	6	0.5	1	3	2.3647516	7.3467569	259	26	0	36	42.990253	1.1941737	22	7	0.1891892	0	37	0	7	0.1891892	37	0	9.4549055	8.5604782	5.7384934	5.1640668	0	198.306	14	0	12	0	0	0	0	2	0	0	15	10.560478	8.5604782	6.448524	5.1640668	0	0.61744827	4.9068904	80	2.2918291	1.1415768	-1.1415768	0.18379167	0.34600925	87.462852	17.701086	0	0	20.648346	0	0	26.103939	56.243034	0	0	0	0	15.535081	0.83824611	0.43757054	0.069447801	0.16175388	0.56242949	0.09230607	187.51091	97.88205	15.535081	36.183426	125.81229	20.648346	1.146	-1.141	1.146	-1.141	0.18324608	0.34618756	0.83824611	0.43757054	0.069447801	0.16175388	0.56242949	0.09230607	187.51091	97.88205	15.535081	36.183426	125.81229	20.648346	0.18324608	0.34618756	10.515555	2.9951999	1.0969529	10.515555	2.9951999	1.0969529	2.249728	37.393448	24.050554	5.5857797	2	0	0	2	12	0	0	0	0	170.5849	0	27.133842	1.802	50.770454	0	6.4686494	20.926258	8.8215923	0	0	0	56.605217	99.978043	5.5811601	0	50.770454	8.8215923	6.4686494	0	56.605217	20.926258	99.978043	40.459999	0.66927779	223.69434	296.29849	2.1040001	1.8269061	-107.61958	-705.22766	-121.48319	-9.4923	9.4923	0.98725998	305.13324	180.2726	0.90683532	68.289062	0	-2.6108429	0.68928295	45.480442	0.18931998	10.401843	67.382233	1.6665839	-108.04179	-691.04266	-92.979317	-9.0964298	9.0964298	0.60343999	0.35252467	1331.9899	2.591687	1.745351	-101.8867	-690.38989	-108.78869	-8.9502697	8.9502697	0.96302998	394.39194	294.14502	96.00705	314.39377	79.998154	337.09021	109.54404	198.13799	227.54617	0.74581909	0.24343055	0.79716074	0.20283923	0.85470867	0.27775428	230.36891	0.94961345	0.25968409	2.1635275	1.5743022	1.1025164	208.82812
0	O=Cc1ccc(OC)c(OC)c1C(=O)OC	83	7	0.42857143	0.75	4	2.593312	7.7491145	408	26	6	28	41.923	1.49725	12	8	0.2857143	6	28	2	8	0.2857143	20	0	9.2732925	7.2320509	4.4763026	2.1993587	1	224.21199	16	0	11	0	0	0	0	5	0	0	16	12.129392	8.0080719	7.6886005	3.0580783	0	0.54356444	5	74	2.8401432	1.6359719	-1.6359719	0.18143433	0.21107879	77.201515	49.127785	21.182425	18.504883	0	14.708499	0	24.509808	0	0	0	0	27.133842	7.5112681	0.7942571	0.2466021	0.14442682	0.2057429	0.75339788	0.061316065	190.52641	59.154919	34.645111	49.353611	180.72511	14.708499	1.636	-1.636	1.636	-1.636	0.18154034	0.21088019	0.7942571	0.2466021	0.14442682	0.2057429	0.75339788	0.061316065	190.52641	59.154919	34.645111	49.353611	180.72511	14.708499	0.18154034	0.21088019	14.0625	6.6666665	3.0297265	10.59404	4.9187779	2.2005379	3.2568583	31.371515	20.782484	5.7756839	2	0	0	0	8	27.133842	0	0	0	165.06783	39.136806	0	1.3029	21.999775	7.7454643	31.145109	0	54.095581	106.1516	0	35.286369	0	10.486856	5.6272998	58.724319	21.999775	0	16.858006	0	35.286369	7.7454643	126.29682	61.830002	0.78572273	239.88002	285.35767	1.43174	3.9129739	-137.664	-767.73547	-157.8969	-9.4886503	9.4886503	-0.77424002	66.432739	13.334354	1.638384	34.359669	0.12991259	-4.1501102	1.1638616	2.0616753	0.63345724	15.383265	32.721283	3.8601899	-138.17145	-762.50287	-162.43304	-9.3385696	9.3385696	-0.82078999	0.29860002	1793.2737	2.8280942	3.5166423	-128.16507	-754.12122	-159.22238	-9.5316	9.5316	-0.77086997	431.31491	328.41101	102.90389	356.87088	74.444031	537.2804	168.35077	225.50711	368.92963	0.76141816	0.23858182	0.82740211	0.17259787	1.2456801	0.39031985	242.5022	1.0846235	0.098479837	2.6484394	1.8658506	0.83111989	206.71875
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(C)cc1C	83	15	0.46666667	0.875	8	3.6213756	10.068931	3694	83	6	46	81.890831	1.7802355	10	12	0.26086956	6	46	1	12	0.26086956	39	0	17.065695	9.7320509	8.6548557	4.7380338	0	567.23895	36	0	17	0	17	0	1	1	0	0	36	29.137829	10.430721	15.553549	5.6597023	0	0.30954343	6.1699252	200	3.461405	4.0574403	-4.0574403	0.11345493	0.07906694	32.291866	12.796158	0	8.6190128	0	0	37.627407	51.958797	26.718348	0	202.44681	0	13.566921	0.13689101	0.86707342	0.76348168	0.03548719	0.13292657	0.23651834	0.097439378	334.83099	294.82776	13.703812	51.331219	91.334442	37.627407	4.0580001	-4.0599999	4.0580001	-4.0599999	0.11335633	0.079064041	0.86707342	0.76348168	0.03548719	0.13292657	0.23651834	0.097439378	334.83099	294.82776	13.703812	51.331219	91.334442	37.627407	0.11335633	0.079064041	34.027779	9.8779297	5.1579232	28.364195	8.1889009	4.2595954	6.4519887	47.958931	33.001068	8.2549372	1	0	0	1	32	13.566921	0	0	5.6825762	337.78415	19.649082	0	7.2513399	0	43.797562	23.862217	0	6.37115	0	0	52.929554	0	323.73071	8.5229702	23.862217	254.32193	20.528027	6.37115	20.767498	52.929554	5.2587838	66.652031	29.1	1.2108201	386.1622	468.47501	9.5902004	3.834621	-480.90704	-3397.3792	-801.2865	-9.18641	9.18641	-1.0922	68.707588	11.995559	6.2466068	36.033344	0.11988147	3.5910625	0.9338572	3.6690011	1.2702969	15.955948	29.786736	4.4149709	-476.75891	-3306.0393	-754.51709	-9.5794401	9.5794401	-1.75372	0.449379	10511.357	4.3047347	3.9171901	-438.5549	-3258.7058	-852.15466	-9.2947998	9.2947998	-1.5454299	625.47101	167.76123	457.70978	608.3595	17.111534	680.77509	1858.3018	289.94855	1177.5266	0.26821584	0.73178416	0.97264218	0.027357837	1.0884199	2.9710436	399.02924	1.6357256	0.10784103	4.205132	1.7880973	1.3809299	346.78125
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1)c1ccccc1	83	11	0.45454547	0.83333331	6	3.1744545	8.3320932	817	29	17	32	50.37709	1.5742841	12	2	0.057142857	17	35	0	2	0.057142857	18	0	11.417238	8.350853	7.2862306	4.3600426	0	280.35501	20	0	15	0	0	0	4	0	0	1	23	13.363597	9.957819	9.9158163	6.2996597	0	0.51481563	5.523562	110	1.3885803	1.3468204	-1.3468204	0.1546313	0.17140777	2.2085397	46.919247	13.741035	11.190562	13.166624	0	0	2.2085397	142.30966	18.842079	0	3.8753545	0	0	0.93302733	0.65721351	0.015229622	0.06697268	0.34278646	0.05174306	237.41966	167.23563	3.8753545	17.041979	87.226006	13.166624	1.347	-1.347	1.347	-1.347	0.15441722	0.1714922	0.93302733	0.65721351	0.015229622	0.06697268	0.34278646	0.05174306	237.41966	167.23563	3.8753545	17.041979	87.226006	13.166624	0.15441722	0.1714922	13.648394	6.0117188	2.72	10.126044	4.3842001	1.9587572	2.2197304	41.701515	18.038485	8.0847893	2	0	0	1	14	18.842079	0	0	9.4210396	190.93826	24.357187	0	3.1605999	0	52.990814	0	0	3.185575	0.69307917	0	181.94534	2.3471277	32.21954	7.9970698	0	35.102585	0.69307917	5.5327024	23.401724	176.43184	0	32.21954	42.740002	0.77191991	254.46164	363.1918	3.6099999	6.1637549	-134.56447	-884.03552	183.71136	-8.5156298	8.5156298	-0.69677001	52.855694	8.9914837	2.9090734	34.212635	0.015007702	-2.6482575	-1.1271176	5.38307	0.23693743	5.3806124	31.303562	5.7331767	-136.24945	-884.51514	124.85255	-9.0377998	9.0377998	-0.57135999	0.54336929	3444.3733	3.5051045	6.5105886	-121.12352	-857.375	157.13986	-8.9722099	8.9722099	-0.98579001	492.98697	236.95486	256.0321	482.80707	10.179897	319.17819	344.87524	19.077248	25.697054	0.48065138	0.51934862	0.97935057	0.020649424	0.64743739	0.69956261	288.03073	1.0666857	0.076060936	3.4937785	1.5886737	0.96355432	262.82812
0	OCCN(C[nH0]1[nH0]c(C)cc1C)C[nH0]1[nH0]c(C)cc1C	83	10	0.5	1	5	3.1195543	8.3594465	848	25	10	43	64.374847	1.4970895	23	11	0.25	10	44	0	11	0.25	34	0	12.666409	9.9831276	6.8464942	3.6547005	0	277.37201	20	0	14	0	0	0	5	1	0	0	21	14.698306	10.552042	9.4904022	4.4423943	0	0.48464775	5.3923173	100	1.8710761	1.6369858	-1.6369858	0.12794898	0.24053089	86.306831	97.840157	0	0	10.324173	0	0	99.500519	0	0	18.842079	0	0	7.7675405	0.94356591	0.3933796	0.024229549	0.056434087	0.60662043	0.032204539	302.48959	126.11014	7.7675405	18.091713	194.47116	10.324173	1.633	-1.638	1.633	-1.638	0.1279853	0.24053724	0.94356591	0.3933796	0.024229549	0.056434087	0.60662043	0.032204539	302.48959	126.11014	7.7675405	18.091713	194.47116	10.324173	0.1279853	0.24053724	16.371881	7.3198571	4.4963264	12.933925	5.7056432	3.4704511	3.6898179	46.27824	31.083761	7.8907933	4	0	0	1	10	18.842079	0	0	0	241.1898	26.798204	13.566921	1.7555799	25.385227	40.003471	0	39.365837	11.02699	0	0	35.286369	0	169.32556	7.7603798	0	65.388695	0	11.02699	0	71.307869	39.365837	133.30406	59.110001	0.70075357	320.5813	395.81961	-0.011	2.0526776	-150.071	-1087.0463	93.152977	-9.2393799	9.2393799	0.52187002	21.773554	5.8339992	-3.2784564	14.030004	0.020626534	-1.5138727	1.4186189	2.2756636	0.29302126	-1.8053577	17.30846	1.8430458	-150.6138	-1083.4346	25.35796	-9.4553404	9.4553404	0.43316001	0.63565481	3135.2717	3.3620665	1.775162	-135.16602	-1061.5328	25.337761	-9.3007698	9.3007698	0.18738	529.32739	371.7251	157.60229	477.8222	51.505188	607.0271	258.15256	214.12282	348.87454	0.70225936	0.29774067	0.90269691	0.097303085	1.1467896	0.48769921	342.12024	0.95702237	0.19124433	2.908159	1.9854803	1.2717813	289.82812
0	O=NN1CCc2ccccc12	83	6	0.5	1	3	2.2612374	6.6150665	143	14	6	19	30.710623	1.6163486	8	1	0.050000001	6	20	1	1	0.050000001	13	0	6.0262899	4.7236147	3.6033125	2.6809037	0	148.16499	11	0	8	0	0	0	2	1	0	0	12	7.6817985	5.3973413	5.4150147	3.5580783	0	0.71860999	4.5849624	56	2.0127599	0.59238976	-0.59238976	0.11225414	0.38549662	21.723097	46.915592	0	0	0	0	0	23.164757	36.764713	16.965525	0	0	0	0	1	0.52836561	0	0	0.47163439	0	145.53368	76.894989	0	0	68.638687	0	0.59100002	-0.59299999	0.59100002	-0.59299999	0.11167513	0.38448566	1	0.52836561	0	0	0.47163439	0	145.53368	76.894989	0	0	68.638687	0	0.11167513	0.38448566	7.6388888	3.1640625	1.322314	5.4102879	2.1538994	0.86844933	1.0593833	22.416344	10.363656	4.1988926	2	0	0	0	7	31.589249	0	0	0	101.55052	6.6995511	0	1.7304699	3.0017917	0	0	42.538448	3.185575	38.570442	0	70.572739	0	2.7567475	4.3287001	0	19.702038	27.10066	3.185575	2.7567475	89.441139	18.439579	0	32.669998	0.75469095	145.53368	196.32539	1.3789999	3.1367292	-80.938385	-389.96213	43.012718	-8.9800501	8.9800501	-0.11422	30.354128	8.4673309	-0.52757359	16.871899	0.022621522	-1.1589575	0.12403092	1.4851484	0.015064477	3.3830984	17.399473	2.8021145	-81.135086	-389.3876	22.42264	-8.9735804	8.9735804	-0.24539	0.52543747	780.36896	2.294971	3.2955875	-73.140663	-376.98029	47.69347	-9.0269699	9.0269699	-0.2462	324.85083	195.31863	129.53221	323.92285	0.92799932	115.43331	76.812599	65.78643	38.620716	0.60125637	0.39874363	0.99714333	0.002856694	0.35534251	0.23645498	165.27353	1.0209475	0.039727304	2.0663676	1.5122381	0.4118624	145.125
0	[S+2]([O-])([O-])(N(C)C)c1cccc(c1)C(=O)c1ccccc1	83	10	0.5	1	5	3.1129844	8.3530807	812	32	12	35	57.563301	1.6446657	15	6	0.16666667	12	36	1	6	0.16666667	23	0	12.092855	9.1961527	7.4906969	4.2320509	0	289.35501	20	0	15	0	0	0	1	3	0	1	21	14.750712	10.673362	9.4255571	6.1161566	0	0.48464775	5.3923173	102	1.9635255	1.3679155	-1.3679155	0.20682986	0.20955208	52.369907	50.643379	0	8.458519	0	4.1846013	0	46.477379	85.784325	0	0	32.016521	13.566921	0	0.83043343	0.60594279	0.15530904	0.16956654	0.39405721	0.014257509	243.73351	177.84515	45.583443	49.768044	115.65641	4.1846013	1.3710001	-1.368	1.3710001	-1.368	0.20641868	0.20979533	0.83043343	0.60594279	0.15530904	0.16956654	0.39405721	0.014257509	243.73351	177.84515	45.583443	49.768044	115.65641	4.1846013	0.20641868	0.20979533	16.371881	6.8400002	3.8144045	13.152384	5.4270363	2.9989982	3.5689232	42.807896	25.812105	8.0143023	3	0	0	0	14	45.583443	0	0	0	218.67705	18.564127	0	2.1679001	0	55.377861	6.6407428	0	30.233366	67.345108	0	158.78867	0	0	7.7189298	72.033905	1.5185606	1.5507339	6.37115	0	158.78867	5.6876111	72.43512	54.450001	0.77189147	293.50156	374.86487	2.204	6.7715201	-151.24065	-974.68677	-34.725769	-10.10751	10.10751	-0.95617998	50.728428	5.552578	-3.0502384	36.035751	0.015673628	-7.30655	1.0248168	2.553107	0.4862377	5.546504	39.085987	7.8140526	-152.8456	-963.90607	95.663879	-9.9221201	9.9221201	-1.6817501	1.6714736	3882.8086	3.6631734	6.5844383	-140.33647	-946.30243	-46.777229	-9.9039698	9.9039698	-1.01491	512.34265	280.948	231.39465	428.51208	83.830574	385.17969	316.54788	49.553337	68.631813	0.54835957	0.45164043	0.83637792	0.16362208	0.75180095	0.6178441	302.67886	1.0683466	0.12159455	3.6227202	1.4021443	1.2632574	270.84375
0	O=C(CC1(O)Cc2ccccc21)c1ccccc1	83.199997	10	0.5	1	5	3.0592182	8.0296602	620	25	12	32	40.697033	1.2717823	14	4	0.11764706	12	34	1	4	0.11764706	21	0	9.9658279	9.1103659	6.0799785	5.6522474	0	238.286	18	0	16	0	0	0	0	2	0	0	20	12.587576	10.587576	8.6892881	7.6119385	0	0.53921634	5.321928	98	1.5561949	1.2486726	-1.2486726	0.16869473	0.30687565	36.67271	38.388474	0	8.458519	10.324173	0	0	4.4170794	110.29414	0	0	0	13.566921	7.7675405	0.86228764	0.5917871	0.092803091	0.13771236	0.40821287	0.044909272	198.23091	136.04567	21.334461	31.658634	93.84388	10.324173	1.249	-1.247	1.249	-1.247	0.16893515	0.30713713	0.86228764	0.5917871	0.092803091	0.13771236	0.40821287	0.044909272	198.23091	136.04567	21.334461	31.658634	93.84388	10.324173	0.16893515	0.30713713	13.005	5.1747918	2.5246549	9.249011	3.5993884	1.7272888	1.8494879	39.099102	16.262897	7.0947571	2	0	0	1	15	13.566921	0	0	0	180.51906	8.458519	13.566921	3.01477	25.385227	5.6876111	0	0	33.418941	18.868406	0	158.78867	18.868406	0	6.9549298	23.862217	25.385227	0	9.5567245	0	196.52547	5.6876111	0	37.299999	0.70631409	229.88956	337.36548	2.908	3.7520816	-124.88295	-773.25391	6.6245198	-9.3674803	9.3674803	-0.53707999	50.46085	8.7777491	-1.2417799	36.716217	0.010689227	-1.8486165	-0.049437229	3.7707331	1.3055433	1.2348979	37.957996	3.0419796	-125.1466	-765.86481	-3.6856301	-9.3131399	9.3131399	-0.50799	0.73895013	2919.2034	3.5001199	4.0197926	-116.94703	-759.77466	-2.7165599	-9.4300404	9.4300404	-0.72009999	471.58221	269.4614	202.12083	423.52682	48.055405	336.55728	252.04468	67.340569	84.512611	0.57139856	0.42860144	0.89809752	0.10190249	0.71367675	0.53446603	265.33093	0.97049153	0.078122243	3.4519784	1.4022185	0.96484029	245.53125
0	O=C(OC1CCC2(C)C(C=CC3C4CCC(C(C)CCC(=O)OCC)C4(C)C(OC(=O)C)CC32)C1)C	83.5	18	0.5	1	9	3.7622912	10.053712	3937	68	0	82	104.51892	1.274621	46	16	0.1882353	0	85	4	16	0.1882353	81	0	23.086954	20.637465	14.18575	12.200926	1	502.69199	36	0	30	0	0	0	0	6	0	0	39	26.250347	21.129028	17.000111	12.726818	0	0.3281796	6.2854023	196	1.5444999	2.5470266	-2.5470266	0.10292791	0.12385853	216.8121	50.353466	0	0	0	44.125496	0	79.656868	80.752838	0	0	0	40.700764	7.5112681	0.82239807	0.40126294	0.092730992	0.17760195	0.59873706	0.084870957	427.57529	208.62173	48.212032	92.337532	311.29108	44.125496	2.5450001	-2.5450001	2.5450001	-2.5450001	0.10294695	0.1237721	0.82239807	0.40126294	0.092730992	0.17760195	0.59873706	0.084870957	427.57529	208.62173	48.212032	92.337532	311.29108	44.125496	0.10294695	0.1237721	28.994083	11.623096	5.6734085	26.230686	10.484136	5.106833	7.6390572	88.284477	58.909523	13.946245	3	0	0	0	27	40.700764	0	0	0	386.76239	51.636765	0	5.8740001	0	23.236393	117.52361	20.926258	26.464777	0	0	35.286369	150.94725	199.95609	13.6645	104.58631	0	26.464777	12.937299	0	186.23361	44.162651	199.95609	78.900002	0.6974026	519.91284	720.80603	5.7729998	8.4902325	-277.44754	-2768.2847	-255.18158	-9.2599001	9.2599001	0.52429003	419.80005	222.92438	-4.8003874	120.10004	0.10363214	-5.4532986	2.5015302	53.725372	0.49139774	20.743341	124.84078	7.8877234	-278.37262	-2704.8271	-179.57343	-9.7209501	9.7209501	0.074819997	1.4513123	14302.992	5.3341165	8.4413357	-261.35196	-2739.4683	-247.56931	-9.3210802	9.3210802	0.38572001	804.5155	591.76917	212.74632	652.21259	152.3029	1506.0525	541.43939	379.02283	964.6131	0.7355597	0.2644403	0.81068993	0.18931009	1.8719994	0.67300057	543.98267	0.9735018	0.082806185	4.8493662	1.7757534	1.3954567	516.375
0	Clc1[nH0]c(c[nH0]c1)C(=O)Nc1cccc(C)c1	83.5	9	0.44444445	0.80000001	5	3.0390334	7.8595505	552	22	12	27	47.388245	1.7551202	10	4	0.14285715	12	28	1	4	0.14285715	15	0	9.9006701	6.9641018	5.3833995	3.1487174	0	247.685	17	0	12	1	0	0	3	1	0	0	18	12.250712	8.1293917	8.1478672	4.3601732	0	0.54234898	5.1699252	84	1.7818691	1.4121689	-1.4121689	0.19557601	0.22719619	19.495708	59.084148	15.710309	8.6190128	0	12.949531	0	45.466026	54.091755	0	0	5.6825762	19.249496	0.13689101	0.84190935	0.51822984	0.10424316	0.15809062	0.48177013	0.053847462	202.46696	124.62675	25.068964	38.018494	115.85871	12.949531	1.4119999	-1.413	1.4119999	-1.413	0.19546743	0.22717622	0.84190935	0.51822984	0.10424316	0.15809062	0.48177013	0.053847462	202.46696	124.62675	25.068964	38.018494	115.85871	12.949531	0.19546743	0.22717622	13.432098	6.25	4	10.090631	4.6037292	2.9003494	2.7326198	34.069931	15.61007	6.7351127	3	0	0	1	9	24.932074	0	0	5.6825762	165.03192	35.35939	0	2.71702	0	56.840595	0	0	29.804539	0	0	108.07323	0	75.231407	6.6514201	23.862217	33.57106	0	5.9423227	23.839277	105.00145	5.2587838	72.474655	54.880001	0.80424279	240.48546	307.97293	1.88153	3.6191585	-129.56601	-710.4007	33.75045	-8.9339504	8.9339504	-1.15969	53.798431	4.9546685	3.0466614	38.186363	0.01469126	-4.4656692	1.084546	2.8200254	1.3762197	6.7381353	35.139702	3.3914299	-128.91348	-705.38354	22.869671	-8.8828001	8.8828001	-1.36516	0.58710301	3478.2537	3.7474062	3.2923155	-115.87427	-688.55981	18.41127	-8.8560896	8.8560896	-1.17343	462.13992	242.27257	219.86736	396.81659	65.323341	342.08887	310.67258	22.405212	31.416292	0.52424073	0.47575927	0.85865027	0.1413497	0.74022788	0.67224789	257.57773	1.0892489	0.038848046	3.5458031	1.4101346	0.69887453	227.39062
0	O=C1OC(C=Cc2ccccc2)Cc2ccccc12	83.5	11	0.45454547	0.83333331	6	3.2143795	8.1691418	758	27	12	33	41.675167	1.2628839	14	2	0.057142857	12	35	2	3	0.085714288	21	0	10.451807	9.6353102	6.3491278	5.7051773	0	250.297	19	0	17	0	0	0	0	2	0	0	21	13.07914	11.372033	9.3264999	7.932653	0	0.51875818	5.3923173	98	1.4646263	1.2522132	-1.2522132	0.23528597	0.24248031	19.440624	56.089561	0	0	0	14.708499	0	16.671984	122.54904	0	0	0	13.566921	2.503756	0.87464207	0.63247448	0.065452904	0.12535791	0.36752552	0.059905007	214.75121	155.2917	16.070677	30.779177	90.238686	14.708499	1.2539999	-1.253	1.2539999	-1.253	0.23524721	0.24261771	0.87464207	0.63247448	0.065452904	0.12535791	0.36752552	0.059905007	214.75121	155.2917	16.070677	30.779177	90.238686	14.708499	0.23524721	0.24261771	13.959184	6.6352043	3.5555556	9.6523895	4.4847713	2.360611	2.2783558	40.8591	18.178898	7.5694494	1	0	0	0	16	13.566921	0	0	0	204.78607	17.212255	0	3.4814701	0	7.7454643	17.468536	0	33.418941	18.868406	0	176.43184	17.643185	0	7.4825501	34.862103	0	0	16.025373	0	195.30025	25.388649	0	26.299999	0.69909084	245.53038	358.03214	4.3060002	4.5768771	-130.48122	-806.56549	-13.51537	-9.1300402	9.1300402	-0.53876001	56.430386	8.8132992	0.6738922	43.186729	0.039227135	-2.7463968	0.62845588	3.3650274	0.1030662	0.39764586	42.512836	4.3535485	-130.71288	-801.58643	-14.07673	-9.09764	9.09764	-0.639	0.75674254	3876.7786	3.9355702	4.2984972	-122.11462	-792.40131	-14.88438	-9.2410698	9.2410698	-0.61540997	497.90295	279.26724	218.63571	445.38266	52.520313	350.20114	273.95053	60.631546	76.250595	0.56088692	0.43911308	0.89451694	0.10548303	0.70335215	0.55020869	279.64017	0.97903728	0.012919286	4.007504	1.4485115	0.45550507	255.65625
0	O=[N+]([O-])c1cccc2c(cccc12)C=Nc1ccccc1	83.5	11	0.45454547	0.83333331	6	3.2479067	8.4798536	960	32	16	33	49.958588	1.5138966	12	3	0.085714288	17	35	2	4	0.11428571	16	0	11.139127	9.4282036	6.5079536	5.4373927	0	276.29498	21	0	17	0	0	0	2	2	0	0	23	14.656489	11.372033	10.25402	7.857738	0	0.48250595	5.523562	108	1.5554008	1.2963295	-1.2963295	0.21503629	0.19926557	31.209358	64.120758	0	0	0	6.6995511	0	38.973251	85.784325	0	0	0	39.613625	0	0.82615232	0.61700702	0.1486993	0.17384769	0.38299298	0.025148382	220.08769	164.3712	39.613625	46.313175	102.02967	6.6995511	1.299	-1.2970001	1.299	-1.2970001	0.2147806	0.19892059	0.82615232	0.61700702	0.1486993	0.17384769	0.38299298	0.025148382	220.08769	164.3712	39.613625	46.313175	102.02967	6.6995511	0.2147806	0.19892059	15.879017	7.5130072	3.8548484	10.318296	4.765727	2.4000635	2.3416278	41.725517	15.694484	8.1471672	1	0	0	0	16	5.6825762	0	0	0	204.8466	47.330151	0	4.4986	0	7.0856161	17.214357	50.935009	3.185575	16.78553	0	199.22096	0	5.513495	8.4298401	7.0856161	16.78553	50.935009	3.185575	10.659424	194.07503	0	17.214357	58.18	0.73946023	266.40088	373.64417	4.691	4.8138604	-147.05498	-919.67725	104.17503	-9.3760595	9.3760595	-1.41308	73.128166	5.3502927	-0.72386241	50.561008	0.015413112	-5.7399497	0.91472864	6.1387663	0.22311965	10.147956	51.28487	4.9550877	-147.25262	-914.02411	105.48666	-9.1143799	9.1143799	-1.35623	1.3023344	4472.6035	4.0234046	5.2836041	-134.67744	-900.12494	113.73229	-9.3855495	9.3855495	-1.41757	509.12509	255.42516	253.69992	422.629	86.496063	331.79727	329.0488	1.7252321	2.7484765	0.50169432	0.49830568	0.8301084	0.16989158	0.65170091	0.64630246	294.22116	1.0329992	0.047837906	3.7847559	1.6207683	0.82779723	267.46875
0	O=C(OC1CC(C)CCC1C(C)C)CC#N	83.5	8	0.5	1	4	2.863801	7.7099714	452	21	0	37	50.405392	1.3623079	21	8	0.21621622	0	37	1	8	0.21621622	35	1	10.401539	9.1378279	6.1063747	5.2388172	1	223.31599	16	0	13	0	0	0	1	2	0	0	16	12.129392	9.4222851	7.5409126	5.439959	0	0.54356444	5	74	2.5057018	1.1730679	-1.1730679	0.23558852	0.26496923	76.776947	38.000591	8.701313	0	0	14.708499	0	17.402626	64.944344	0	17.742489	0	13.566921	2.503756	0.87898767	0.45669857	0.063183941	0.12101231	0.5433014	0.057828363	223.56831	116.16014	16.070677	30.779177	138.18735	14.708499	1.17	-1.173	1.17	-1.173	0.23589744	0.26513213	0.87898767	0.45669857	0.063183941	0.12101231	0.5433014	0.057828363	223.56831	116.16014	16.070677	30.779177	138.18735	14.708499	0.23589744	0.26513213	14.0625	6.6666665	4.4236112	12.021921	5.6353893	3.7077601	4.2342629	39.586655	26.491346	6.4766431	2	0	0	0	12	31.30941	0	0	0	186.84297	17.212255	0	2.904084	0	7.7454643	41.330753	47.661102	13.232388	0	0	0	75.473625	99.978043	6.1452999	34.862103	31.059357	13.232388	23.070396	0	75.473625	7.7454643	99.978043	50.09	0.67585409	254.34749	330.42044	3.1300001	4.0493178	-121.53542	-795.54321	-99.097618	-10.90927	10.90927	0.73967999	27.02458	5.7532558	-2.6325357	20.121914	0.008166127	-0.35870174	0.17726082	3.6774306	0.22680256	-2.7134464	22.75445	3.95207	-121.92773	-783.0448	-70.063629	-11.49261	11.49261	0.54860997	0.61242884	2203.0781	3.1409068	4.4393878	-113.36738	-781.06073	-84.116158	-11.12895	11.12895	0.56676	467.03287	333.81339	133.21948	441.42758	25.605278	390.56165	156.26645	200.59389	234.2952	0.71475351	0.28524649	0.94517457	0.054825433	0.83626163	0.33459413	281.08929	0.9205941	0.18836644	2.3200235	2.1503599	1.0069181	242.57812
0	S(SCC(NC(=O)OCc1ccccc1)C(=O)O)CC(NC(=O)OCc1ccccc1)C(=O)O	83.5	21	0.47619048	0.90909094	11	4.145947	9.8551168	4493	43	12	58	103.6163	1.7864879	24	19	0.32203391	12	59	4	19	0.32203391	43	0	19.550037	12.75663	12.48103	5.9223208	1	508.57199	34	0	22	0	0	0	2	8	0	2	35	24.760939	14.518297	16.346245	7.932653	0	0.32963872	6.129283	158	1.6289753	3.7057235	-3.7057235	0.097585753	0.088970326	38.416294	98.148766	6.2919211	17.238026	20.648346	29.416998	38.399021	4.4170794	166.0224	0	0	27.133842	32.141354	15.808863	0.66898584	0.4969278	0.15196651	0.33101413	0.5030722	0.17904761	330.53448	245.52353	75.084061	163.54842	248.55937	88.464363	3.71	-3.7019999	3.71	-3.7019999	0.097574122	0.089141004	0.66898584	0.4969278	0.15196651	0.33101413	0.5030722	0.17904761	330.53448	245.52353	75.084061	163.54842	248.55937	88.464363	0.097574122	0.089141004	30.225306	17.454546	13.221158	25.685083	14.756021	11.136501	11.147342	69.13903	37.500969	12.997184	6	0	0	6	20	27.133842	0	0	11.365152	299.06055	72.823532	54.267685	3.2038	36.0215	30.124201	77.688148	85.237579	6.37115	0	0	176.43184	0	149.94044	12.7701	117.44864	0	86.791954	14.335087	0	218.28436	64.591331	60.363499	151.25999	0.83596992	494.08292	608.36157	3.7019999	2.3139653	-282.46072	-2106.8076	-231.28314	-9.8645897	9.8645897	-2.39815	67.139771	10.654263	-16.468107	47.362774	0.65195024	-1.4378312	0.54540068	6.541863	22.156982	1.3835175	63.830883	2.3116524	-286.26038	-2096.1997	-265.09052	-9.6184597	9.6184597	-0.65596002	0.27574757	20000.596	6.271122	2.973155	-261.17935	-2070.7869	-270.793	-10.01877	10.01877	-2.70819	836.08673	446.57953	389.5072	614.82776	221.25894	1656.8101	1441.9557	57.072327	214.85439	0.53413063	0.46586937	0.73536366	0.26463637	1.9816246	1.7246485	504.93051	1.1415757	0.026094416	6.59835	1.7952552	1.065882	445.5
0	O=C(O)c1ccccc1CC=C	83.800003	6	0.5	1	3	2.4521687	6.8721547	197	15	6	22	29.668934	1.3485879	10	4	0.18181819	6	22	2	5	0.22727273	14	0	6.6564269	5.8009648	3.6751311	3.2474003	0	162.188	12	0	10	0	0	0	0	2	0	0	12	8.9746914	6.9746914	5.7532187	4.5985184	0	0.65002245	4.5849624	54	2.4601386	1.0443907	-1.0443907	0.27911907	0.31356356	10.739311	29.857702	0	0	10.324173	14.708499	0	23.164757	49.019615	22.301268	0	0	13.566921	7.7675405	0.74446303	0.63830388	0.11757777	0.255537	0.36169612	0.13795923	135.08266	115.8201	21.334461	46.367134	65.629684	25.032671	1.0470001	-1.044	1.0470001	-1.044	0.27889207	0.31321838	0.74446303	0.63830388	0.11757777	0.255537	0.36169612	0.13795923	135.08266	115.8201	21.334461	46.367134	65.629684	25.032671	0.27889207	0.31321838	10.083333	4.8888888	2.7777777	6.9079466	3.2198112	1.7730441	1.8535236	25.871929	11.89007	4.795404	2	0	0	2	9	0	0	0	0	128.6765	14.708499	27.133842	2.11327	0	7.7454643	0	25.385227	30.233366	18.868406	0	88.215919	0	32.100792	4.7302299	23.862217	0	25.385227	6.37115	0	107.08433	7.7454643	32.100792	37.299999	0.70398372	181.44978	230.386	2.503	2.2051597	-89.263489	-447.13419	-52.727852	-9.8076296	9.8076296	-0.26223999	31.572906	5.2201529	-1.3009337	19.09169	0.15083614	-2.1262388	0.19895132	2.2477379	1.1579801	4.6635394	20.392624	1.9386679	-89.499023	-443.64447	-51.50391	-9.63799	9.63799	-0.24866	0.24579154	959.57178	2.4323685	2.0610099	-83.511581	-438.08249	-51.849449	-9.8887701	9.8887701	-0.29916	359.20187	191.45926	167.7426	280.29269	78.909157	200.45786	175.12328	23.716671	25.334581	0.53301299	0.46698698	0.78032088	0.21967913	0.55806464	0.4875344	194.15367	0.99083924	0.14701153	2.1232727	1.6850537	0.81410694	163.6875
0	O=C(OC1CCC2(C)C(C=CC3C4CCC(C(C)CCC(=O)OC)C4(C)C(OC(=O)C)CC32)C1)C	84	17	0.47058824	0.8888889	9	3.6956301	9.9769039	3584	67	0	79	101.39246	1.2834489	44	15	0.18292683	0	82	4	15	0.18292683	78	0	22.379847	19.930357	13.598217	11.493819	1	488.66498	35	0	29	0	0	0	0	6	0	0	38	25.543242	20.421921	16.500111	12.019711	0	0.33549348	6.2479277	192	1.565136	2.5091074	-2.5091074	0.10438544	0.12694632	229.01361	39.667561	0	0	0	44.125496	0	60.909191	80.752838	0	0	0	40.700764	7.5112681	0.81630981	0.37772298	0.095909849	0.18369021	0.62227702	0.087780364	410.3432	189.87407	48.212032	92.337532	312.80667	44.125496	2.5090001	-2.5079999	2.5090001	-2.5079999	0.10442407	0.12719299	0.81630981	0.37772298	0.095909849	0.18369021	0.62227702	0.087780364	410.3432	189.87407	48.212032	92.337532	312.80667	44.125496	0.10442407	0.12719299	28.01939	11.00654	5.3065081	25.273737	9.8967657	4.7606015	7.1465211	85.190895	56.723106	13.486455	3	0	0	0	26	40.700764	0	0	0	370.95389	51.636765	0	5.4839001	0	23.236393	117.52361	0	26.464777	35.383869	0	35.286369	150.94725	166.63008	13.2028	104.58631	0	26.464777	12.937299	0	186.23361	23.236393	202.01395	78.900002	0.70172495	502.68073	696.37683	5.4320002	4.6991329	-270.76227	-2718.5361	-286.80112	-9.6097803	9.6097803	1.13389	128.60587	35.617065	-6.8716865	59.431595	0.012054792	-3.064369	0.66308403	15.916825	0.50056046	16.965235	66.303284	4.8265281	-271.63605	-2671.4451	-200.16965	-9.8799696	9.8799696	0.78881001	0.51211441	10982.621	4.7407537	4.7771292	-254.92203	-2692.6992	-274.47873	-9.8059101	9.8059101	0.99665999	751.0531	605.37299	145.68015	666.47327	84.579857	1518.8807	365.36578	459.69284	1153.515	0.80603218	0.19396783	0.88738501	0.11261501	2.0223348	0.48647133	534.95972	0.97748274	0.12496957	4.1850681	2.1200285	1.4794649	499.92188
0	O=C(Oc1[nH0]c([nH0][nH0]1c1ccccc1)CCC)C	84	9	0.44444445	0.80000001	5	2.9583955	8.0581789	613	23	11	33	53.001041	1.6060922	15	7	0.20588236	11	34	1	7	0.20588236	22	0	10.459103	8.3009653	5.9017501	3.9713438	1	245.282	18	0	13	0	0	0	3	2	0	0	19	12.957819	9.2591486	8.7027082	5.009202	0	0.52150291	5.2479277	88	1.9547814	1.4031754	-1.4031754	0.19880201	0.18871953	70.102852	28.026482	0	11.190562	0	32.14904	0	33.211121	55.51239	9.4210396	5.6825762	2.503756	13.566921	0	0.81550938	0.45873398	0.061487079	0.18449065	0.54126602	0.12300357	213.14702	119.8978	16.070677	48.219719	141.46893	32.14904	1.404	-1.404	1.404	-1.404	0.19871795	0.18874644	0.81550938	0.45873398	0.061487079	0.18449065	0.54126602	0.12300357	213.14702	119.8978	16.070677	48.219719	141.46893	32.14904	0.19871795	0.18874644	14.409972	6.9632001	3.9958377	10.268112	4.8533936	2.7397771	2.7686214	37.785896	22.572105	6.9580646	3	0	0	0	9	28.670536	0	0	0	169.47636	52.542912	0	2.1450701	10.999887	42.970573	23.862217	0	2.3279202	18.868406	0	90.972672	18.868406	71.037804	6.6662998	23.862217	46.224995	0	6.7136936	2.7567475	125.95274	7.7454643	66.652031	57.009998	0.73478866	261.36673	333.81299	1.975	3.3791387	-135.72359	-836.05341	27.590969	-9.0565901	9.0565901	-0.36673999	34.206837	8.5158558	-4.3772273	23.68565	0.26434597	0.06234758	0.68970233	2.2757809	1.2692628	-1.2244983	28.062878	3.5867379	-136.14919	-832.61951	-24.317129	-9.1535301	9.1535301	-0.48085999	0.30815849	2700.4531	3.3180695	3.814187	-123.34157	-814.72992	-14.44371	-9.2681103	9.2681103	-0.63927001	501.70273	335.79303	165.90971	449.92224	51.780491	471.45343	232.93723	169.88332	238.51619	0.66930676	0.33069324	0.8967905	0.1032095	0.93970668	0.46429333	277.12576	1.0041609	0.042454824	3.2235169	2.2912416	0.66419178	244.26562
0	Clc1ccc(Cl)c(NN=C(C(=O)C)C(=O)C(F)(F)F)c1	84	9	0.44444445	0.80000001	5	3.0848317	8.3610353	838	29	6	27	59.921844	2.2193274	7	6	0.22222222	6	27	3	7	0.25925925	18	0	11.397441	6.2320509	5.7943358	2.9880338	1	327.08899	20	0	11	2	3	0	2	2	0	0	20	15.499636	7.085422	9.1249161	3.9990187	0	0.4689956	5.321928	98	2.5970604	1.6989396	-1.6989396	0.26906785	0.17103066	36.063583	24.015455	0	23.777084	0	8.458519	9.0455017	36.764713	59.163895	0	49.022301	0	27.133842	0	0.83675736	0.62932152	0.099229656	0.16324262	0.37067851	0.064012975	228.80702	172.08475	27.133842	44.637863	101.36015	17.504021	1.698	-1.699	1.698	-1.699	0.26914015	0.17127723	0.83675736	0.62932152	0.099229656	0.16324262	0.37067851	0.064012975	228.80702	172.08475	27.133842	44.637863	101.36015	17.504021	0.26914015	0.17127723	18.049999	7.3198571	5.3789062	15.529761	6.2449217	4.5607548	4.8491073	33.862553	14.677449	6.881403	3	0	0	1	12	36.554882	0	0	9.4210396	189.80873	30.316141	0	3.5343001	0	39.779713	47.724434	0	0	16.663008	0	59.930767	0	159.26039	6.9942698	47.724434	61.543346	7.7595162	0	27.646189	52.929554	14.131969	111.62331	58.529999	1.0233073	273.44489	319.63907	3.1607599	3.1186197	-206.46904	-1087.9515	-161.47745	-9.3449497	9.3449497	-1.22135	47.788742	7.9684377	1.6602966	28.236948	0.010256229	-1.7895387	0.53551465	1.9570181	2.8277688	9.0805683	26.576653	3.6093853	-204.26126	-1077.8127	-164.06551	-9.6236401	9.6236401	-1.22823	0.29656059	4320.8506	3.6345584	3.2918568	-185.45091	-1053.0862	-171.7467	-9.2058096	9.2058096	-1.32411	488.25589	140.11252	326.12732	431.97305	56.282845	237.91104	554.09033	186.0148	316.17926	0.28696534	0.66794342	0.88472676	0.11527325	0.48726714	1.1348358	280.45892	1.3820357	0.057104822	3.1551945	1.7008951	0.75398469	236.67188
0	Fc1ccc(cc1)C1C(C(=O)OCC)C(O)(NC(O)(C1C(=O)OCC)C(F)(F)F)C(F)(F)F	84	10	0.5	1	5	3.0732672	9.8920479	2542	66	6	53	101.26934	1.9107423	20	13	0.24074075	6	54	2	13	0.24074075	46	0	17.128838	11.455666	9.5095596	5.845623	1	491.35599	33	0	19	0	7	0	1	6	0	0	34	25.405413	12.284093	15.046878	6.7912235	0	0.33706582	6.0874629	176	2.7947297	3.6287026	-3.6287026	0.119294	0.10098856	38.388474	64.025673	17.639858	0	20.648346	29.416998	18.091003	64.213699	24.509808	0	71.451813	12.045527	27.133842	20.542593	0.68665546	0.53882176	0.14633875	0.31334457	0.46117821	0.16700581	280.22934	219.89728	59.721962	127.87831	188.21036	68.156349	3.6240001	-3.625	3.6240001	-3.625	0.11948124	0.10096551	0.68665546	0.53882176	0.14633875	0.31334457	0.46117821	0.16700581	280.22934	219.89728	59.721962	127.87831	188.21036	68.156349	0.11948124	0.10096551	29.231834	10.545954	5.5555553	24.63554	8.8378878	4.636734	6.5977612	56.586861	36.693138	9.8891277	5	0	0	3	24	27.133842	0	0	0	285.47427	34.424511	32.816418	2.6442001	68.781204	31.00996	69.724205	41.852516	12.007167	0	4.4107962	79.693756	0	171.37282	9.51793	69.724205	155.49124	42.351376	7.5963712	9.1210184	70.572739	57.343445	66.652031	105.09	0.96050346	408.10764	511.56088	3.2825201	5.9755673	-357.12299	-2818.8228	-573.98743	-9.6384401	9.6384401	-0.21148001	83.656433	26.012291	-0.75028163	44.338215	0.000592738	-10.283425	0.75443619	8.9854317	5.3097801	3.5654643	45.088497	5.7962236	-355.98459	-2766.0039	-528.19727	-9.7575302	9.7575302	-0.60394001	1.1008595	6654.8916	3.680208	6.4565105	-328.18109	-2743.0725	-572.33319	-9.99298	9.99298	-0.41802001	615.1347	324.8905	290.2442	499.11798	116.01672	1177.4032	1052.1353	34.64629	125.26791	0.52816153	0.47183844	0.81139624	0.18860377	1.9140575	1.7104144	415.16513	1.3220155	0.25888088	2.9842865	2.2007999	1.5184151	371.67188
0	O=[N+]([O-])c1ccc(cc1)C(=Cc1ccccc1[N+](=O)[O-])C(=O)O.N1CCCCC1	84	11	0.72727275	2.6666667	3	3.280869	8.8270397	1249	38	12	50	83.250916	1.6650184	21	6	0.11764706	12	51	4	7	0.13725491	35	0	15.614569	11.731687	9.0384159	6.7260675	0	399.40298	29	0	20	0	0	0	3	6	0	0	30	21.225405	13.363597	13.896754	8.7659864	0	0.37091795	5.9068904	138	0.0000000198	2.3813963	-2.3813963	0.12254507	0.137514	79.418571	50.861622	8.6190128	0	10.324173	28.107601	0	95.015434	33.211121	0	0	0	81.429016	7.9044313	0.67645442	0.55093688	0.22622307	0.32354555	0.44906312	0.097322494	267.12576	217.56	89.33345	127.76522	177.33098	38.431774	2.385	-2.378	2.385	-2.378	0.12243187	0.13751051	0.67645442	0.55093688	0.22622307	0.32354555	0.44906312	0.097322494	267.12576	217.56	89.33345	127.76522	177.33098	38.431774	0.12243187	0.13751051	25.262222	13.420118	8.5685835	18.486719	9.7029114	6.1401758	6.1853452	57.314651	27.087347	10.587569	3	0	0	3	19	0	0	0	0	244.98264	95.969696	32.816418	3.8880999	18.01075	21.916697	23.862217	164.1344	6.37115	0	0	144.33105	74.248398	5.513495	10.84203	38.033447	0	145.26599	6.37115	8.69907	197.75069	62.267803	0	140.97	0.78751653	394.89099	507.16776	4.7360001	11.929976	-233.56931	-1664.9456	-21.64193	-8.9344597	8.9344597	-1.56555	75.132507	11.110814	-1.3878857	51.1124	0.12602256	-12.225552	1.7012686	4.3861527	2.2385092	6.6958485	52.500286	11.650126	-234.20488	-1652.3201	-2.3684599	-9.6041498	9.6041498	-1.62195	2.3736961	11982.668	5.4773579	12.060526	-214.04292	-1633.6621	-47.898079	-8.78407	8.78407	-1.6691099	703.46643	427.69574	275.77069	511.10468	192.36172	1020.0543	655.78265	151.92505	364.27164	0.60798317	0.39201686	0.72655165	0.27344835	1.4500399	0.93221605	426.16299	1.094489	0.036443386	5.783391	1.4181936	1.1040581	364.92188
0	OC(C)(CCc1oc2ccc(C)cc2c1c1oc(C)cc1)c1ccccc1	84.5	12	0.5	1	6	3.3897307	9.2358694	1824	42	20	51	64.460602	1.2639334	24	9	0.16666667	21	54	0	9	0.16666667	33	0	15.951427	14.687716	9.3066111	8.2665081	0	360.453	27	0	24	0	0	0	0	3	0	0	30	19.018297	16.604084	12.93749	10.804497	0	0.41024774	5.9068904	148	1.4318122	1.9135053	-1.9135053	0.11006196	0.24031937	66.359871	44.8624	33.834076	0	10.324173	0	0	118.38104	73.529427	0	0	0	0	12.775052	0.93584728	0.5684666	0.035479747	0.064152747	0.4315334	0.028672997	336.96683	204.68552	12.775052	23.099226	155.38052	10.324173	1.915	-1.911	1.915	-1.911	0.11018277	0.24071167	0.93584728	0.5684666	0.035479747	0.064152747	0.4315334	0.028672997	336.96683	204.68552	12.775052	23.099226	155.38052	10.324173	0.11018277	0.24071167	20.280001	8.3935947	4.4518433	14.69529	6.0008335	3.1509895	3.2660735	60.649033	30.068968	10.803546	1	0	0	1	20	0	0	0	0	286.76144	38.841591	13.566921	6.46141	25.385227	0	0	0	17.268791	37.883099	0	192.47542	18.868406	99.978043	10.78408	19.014692	25.385227	0	17.268791	16.043571	214.16866	0	99.978043	46.509998	0.69139493	360.06604	521.34167	5.5619998	2.3555441	-189.15797	-1499.1766	-20.402309	-8.3599596	8.3599596	-0.37461999	52.009277	5.2295012	-4.0817885	37.098274	0.025013147	-2.4598408	0.12667084	5.1554551	0.25884166	4.3743644	41.180061	1.9605402	-189.62996	-1487.0693	-41.278938	-8.4582901	8.4582901	-0.47156	1.2754219	6295.5474	4.179193	1.9643233	-177.48169	-1477.5042	-39.438782	-8.4794397	8.4794397	-0.45172	634.54279	394.35001	240.19278	597.97919	36.563644	755.1803	459.00842	154.15723	296.17188	0.62147111	0.37852889	0.94237798	0.05762203	1.1901171	0.7233687	408.90341	0.97870231	0.11890824	3.8033545	2.2603779	1.3115135	368.29688
0	Clc1ccc(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1	84.5	8	0.5	1	4	2.8707612	8.5380926	850	30	16	36	53.272186	1.4797829	15	6	0.15789473	16	38	0	6	0.15789473	22	0	12.516406	10.118802	7.0324764	5.4254265	0	302.75699	21	0	17	1	0	0	0	3	0	0	23	14.982763	11.568549	10.041714	7.2540202	0	0.48250595	5.523562	112	1.7806312	1.5714196	-1.5714196	0.13829863	0.29514325	32.320602	42.581608	33.834076	0	10.324173	0	0	123.27969	29.581947	0	0	0	0	12.775052	0.91886389	0.58179957	0.044872429	0.08113613	0.4182004	0.036263704	261.59793	165.63669	12.775052	23.099226	119.06046	10.324173	1.5700001	-1.572	1.5700001	-1.572	0.13821656	0.29516539	0.91886389	0.58179957	0.044872429	0.08113613	0.4182004	0.036263704	261.59793	165.63669	12.775052	23.099226	119.06046	10.324173	0.13821656	0.29516539	15.879017	6.6299357	3.5045972	12.210001	5.025866	2.6276784	2.9221823	44.507896	20.650105	8.3375616	1	0	0	1	13	0	0	0	0	207.99513	47.30011	13.566921	5.0549402	25.385227	0	0	0	24.980858	19.014692	4.4107962	127.0029	0	111.04411	8.12918	19.014692	25.385227	0	34.635082	3.5006065	123.50229	0	105.80067	46.509998	0.77235335	284.69714	391.99286	3.7019999	1.8657446	-161.10425	-1054.3679	-22.55072	-8.7419205	8.7419205	0.015869999	24.622528	3.8928292	-4.9266882	16.645638	0.000533134	-5.9017806	0.42030081	2.865967	0.80430907	0.79726166	21.572325	2.8686652	-160.67317	-1047.5662	-58.14677	-8.8915901	8.8915901	-0.25946	0.97629327	3670.1965	3.48175	1.4279461	-149.21329	-1035.6995	-42.60207	-8.8626204	8.8626204	-0.047899999	552.44098	309.22177	243.21919	515.224	37.216934	485.47818	382.34058	66.002579	103.13762	0.55973721	0.44026276	0.93263185	0.067368172	0.87878746	0.69209307	321.93738	1.0252088	0.30909801	2.6675415	2.3480906	1.4830619	295.3125
0	O(C)c1ccc2CC3(CCC(CC3)c3ccc(cc3)C(C)(C)C)Cc2c1	84.5	15	0.46666667	0.875	8	3.6490889	9.0575056	1841	43	12	58	63.666492	1.0976982	32	7	0.1147541	12	61	0	7	0.1147541	49	0	16.769691	16.361443	10.148266	9.5358934	0	348.53	26	0	25	0	0	0	0	1	0	0	29	18.363596	17.65649	12.38389	11.268535	0	0.42228913	5.8579812	146	1.2763909	1.310472	-1.310472	0.058061238	0.26547953	118.83615	51.112381	0	0	0	0	0	85.551849	117.51756	0	0	0	0	2.503756	0.99333256	0.5474335	0.006667408	0.006667408	0.45256647	0	373.01791	205.57315	2.503756	2.503756	169.94853	0	1.312	-1.309	1.312	-1.309	0.05792683	0.2658518	0.99333256	0.5474335	0.006667408	0.006667408	0.45256647	0	373.01791	205.57315	2.503756	2.503756	169.94853	0	0.05792683	0.2658518	19.322235	7.4380164	4.0775623	15.966893	6.0967441	3.3229268	3.7440794	66.139374	36.898624	10.870771	0	0	0	0	24	0	0	0	0	340.43692	10.962276	0	6.4354401	10.999887	0	0	0	12.7423	73.120682	4.4107962	123.50229	75.473625	105.22147	10.9186	0	10.999887	0	22.396524	0	236.71272	0	135.36191	9.2299995	0.64033598	375.5217	544.29236	6.8860002	0.97469741	-171.83693	-1423.0894	-30.98181	-8.7065296	8.7065296	0.50369	97.081261	19.132784	-1.2790319	59.799416	0.018302763	1.1837773	0.71521932	9.2487001	0.03569027	8.1668434	61.078445	1.0397024	-172.2326	-1408.1157	-6.0764599	-8.7556496	8.7556496	0.16571	0.3353931	8818.0078	5.0299673	0.79478109	-162.61372	-1403.4733	-32.155609	-8.8191299	8.8191299	0.33899	660.66028	488.46783	172.19246	650.53851	10.121765	640.86981	225.39992	316.27539	415.46988	0.73936307	0.2606369	0.98467934	0.01532068	0.97004437	0.34117371	417.03592	0.89798385	0.046503287	5.0215263	1.6282947	1.082873	388.125
0	O=C(Nc1c(C)cccc1C)c1[nH0]cc([nH0]c1)C(C)(C)C	84.5	11	0.45454547	0.83333331	6	3.2919841	8.4667931	994	32	12	42	59.99691	1.4284979	21	9	0.20930232	12	43	1	9	0.20930232	30	0	13.189426	11.386751	6.9891028	5.3213673	0	283.375	21	0	17	0	0	0	3	1	0	0	22	15.620955	12.499636	9.7867126	6.5763688	0	0.46827638	5.4594316	108	1.8374751	1.5560025	-1.5560025	0.17747007	0.20590305	70.680344	61.518311	6.6995511	8.6190128	0	12.949531	0	41.912434	93.007744	0	0	5.6825762	19.249496	0.13689101	0.88136125	0.49925479	0.078229062	0.11863878	0.50074518	0.040409714	282.43741	159.98914	25.068964	38.018494	160.46675	12.949531	1.559	-1.559	1.559	-1.559	0.17703657	0.20525979	0.88136125	0.49925479	0.078229062	0.11863878	0.50074518	0.040409714	282.43741	159.98914	25.068964	38.018494	160.46675	12.949531	0.17703657	0.20525979	17.355371	7.0507812	4.4875345	12.844377	5.1330543	3.2258313	3.1395657	48.024654	27.215347	8.4854441	3	0	0	1	13	24.932074	0	0	5.6825762	239.48383	33.048183	0	3.64324	0	56.840595	0	0	35.746861	0	0	87.358269	0	169.38683	8.4601202	23.862217	33.57106	0	11.884645	20.767498	87.358269	5.2587838	166.63008	54.880001	0.68421149	320.4559	414.16287	2.6015301	3.7873168	-147.7235	-1038.7257	14.69395	-8.9331799	8.9331799	-0.82620001	77.462448	10.290009	1.3752497	53.549248	0.13626236	0.75384092	1.486468	6.463779	0.72904867	5.5366821	52.174	3.2388117	-148.0547	-1032.651	13.67822	-9.2917299	9.2917299	-0.92386001	0.51973307	4470.8315	3.972038	3.5525498	-135.23184	-1016.4191	-3.7634001	-9.0434599	9.0434599	-0.97119999	549.95795	385.93719	164.02075	517.21893	32.73901	601.67609	255.70836	221.91644	345.96774	0.70175767	0.29824236	0.94046998	0.05953002	1.0940402	0.46495983	330.11514	0.93813366	0.041023385	4.154089	1.7064905	0.84137881	302.0625
0	OCc1ccc(OC)c(OCc2ccccc2)c1	84.5	10	0.5	1	5	3.1127043	8.0318394	657	24	12	34	45.61549	1.341632	16	7	0.2	12	35	0	7	0.2	23	0	10.296726	9.0330153	5.7772236	4.3558245	0	244.28999	18	0	15	0	0	0	0	3	0	0	19	12.794683	10.380469	8.8300295	6.0993195	0	0.52150291	5.2479277	86	1.7737186	1.5180286	-1.5180286	0.13823654	0.25718573	24.997658	93.883377	16.917038	0	10.324173	0	0	28.926888	73.529427	0	0	0	0	12.775052	0.91161698	0.44090214	0.048880339	0.088383034	0.55909789	0.039502699	238.25438	115.23136	12.775052	23.099226	146.12224	10.324173	1.52	-1.517	1.52	-1.517	0.13815789	0.25708637	0.91161698	0.44090214	0.048880339	0.088383034	0.55909789	0.039502699	238.25438	115.23136	12.775052	23.099226	146.12224	10.324173	0.13815789	0.25708637	14.409972	7.5555553	4.2666669	10.856484	5.589323	3.1138031	3.3711331	39.474689	21.323313	7.1541362	1	0	0	1	13	0	0	0	0	210.66042	21.924551	13.566921	3.2993	47.385002	0	0	0	6.37115	35.383869	0	141.14548	0	52.339375	7.0100799	0	47.385002	0	16.858006	0	182.99799	0	35.383869	38.689999	0.70405376	261.35361	346.97635	2.8707399	2.7651374	-134.47827	-821.99524	-74.237503	-8.9351101	8.9351101	0.13818	65.743088	12.164124	2.3822656	43.61504	0.038112413	-2.5100925	0.71340609	3.6807997	0.25068304	5.5316038	41.232773	2.6021707	-134.85883	-814.69238	-75.136627	-8.8171701	8.8171701	-0.07666	0.63190901	3132.313	3.5807972	2.4684703	-125.91159	-807.70911	-66.786957	-9.04389	9.04389	0.057	501.86154	338.41022	163.45132	448.60822	53.253334	514.38354	247.95566	174.95891	266.42789	0.67430991	0.32569006	0.89388841	0.1061116	1.0249511	0.49407184	283.8725	0.96670747	0.090362959	3.3050747	1.963794	0.99351972	252.70312
0	O=C1c2ccccc2C(C)C1c1ccccc1	84.800003	8	0.5	1	4	2.7541864	7.8980927	473	28	12	31	36.277115	1.1702296	14	2	0.060606062	12	33	1	2	0.060606062	20	0	9.7591009	9.350853	5.9688668	5.7647429	0	222.28699	17	0	16	0	0	0	0	1	0	0	19	11.828063	10.828063	8.287694	7.7103434	0	0.56150466	5.2479277	92	1.7588781	0.95383298	-0.95383298	0.17961393	0.30548486	23.535469	38.388474	0	8.458519	0	0	0	4.4170794	129.04181	0	0	0	13.566921	0	0.93759704	0.67626595	0.062402964	0.062402964	0.32373405	0	203.84135	147.02582	13.566921	13.566921	70.382462	0	0.95599997	-0.95200002	0.95599997	-0.95200002	0.17887029	0.30567226	0.93759704	0.67626595	0.062402964	0.062402964	0.32373405	0	203.84135	147.02582	13.566921	13.566921	70.382462	0	0.17887029	0.30567226	12.055402	4.9382715	2.0618014	8.3852787	3.3489804	1.3701167	1.6518903	38.297104	16.262897	6.9458308	1	0	0	0	15	13.566921	0	0	0	182.7276	8.458519	0	3.7702	0	5.6876111	0	0	33.418941	0	8.8215923	158.78867	0	33.326015	6.83705	23.862217	0	0	18.378317	0	158.78867	5.6876111	33.326015	17.07	0.67596638	217.40828	328.84329	3.642	3.0095153	-111.04532	-708.84882	16.351521	-9.4667397	9.4667397	-0.34827	52.783482	11.050611	1.1228721	34.271954	0.047876481	-0.97048813	0.067931294	4.0312061	0.060567975	3.3139033	33.149082	2.7823324	-111.21834	-703.46637	13.4439	-9.3378401	9.3378401	-0.46169999	0.55824697	2052.1716	3.038434	2.815191	-104.26425	-696.0401	9.9118404	-9.6000299	9.6000299	-0.43842	439.1257	249.12473	190.00096	411.36417	27.761536	238.16324	180.88092	59.123764	57.282322	0.56731987	0.43268013	0.93677998	0.063220024	0.5423578	0.41191149	252.61607	0.96150094	0.1148385	2.9562569	1.3856579	1.0018113	231.1875
0	O=C1CCCc2[nH0](C)ccc21	85	5	0.40000001	0.66666669	3	2.1151943	6.6342177	137	15	5	22	31.524424	1.4329283	11	1	0.043478262	5	23	1	1	0.043478262	17	0	6.6314826	5.776021	3.9622586	2.8291152	0	149.19299	11	0	9	0	0	0	1	1	0	0	12	7.8449349	6.2675848	5.2876935	3.3914115	0	0.71860999	4.5849624	58	2.095885	0.73018038	-0.73018038	0.2257963	0.48320127	95.982483	8.5307722	0	8.458519	0	0	0	29.65753	0	0	0	0	13.566921	0	0.91314179	0.27673173	0.086858183	0.086858183	0.72326827	0	142.6293	43.224453	13.566921	13.566921	112.97177	0	0.73299998	-0.73000002	0.73299998	-0.73000002	0.22510232	0.48356164	0.91314179	0.27673173	0.086858183	0.086858183	0.72326827	0	142.6293	43.224453	13.566921	13.566921	112.97177	0	0.22510232	0.48356164	7.6388888	2.8027682	1.2098299	5.6431446	2.0002854	0.83696085	1.0261728	25.076723	14.963277	4.4020863	1	0	0	0	7	13.566921	0	0	0	119.64149	15.158071	0	1.90327	0	7.5867038	0	0	29.804539	18.868406	0	34.85754	37.736813	32.897186	4.2962499	23.862217	1.8990928	0	5.9423227	0	91.462761	5.6876111	32.897186	22	0.69963247	156.19623	213.24483	1.355	5.7219815	-79.37233	-408.5889	-3.1179299	-8.7743397	8.7743397	0.39039999	10.61268	3.1171317	0.040444471	10.335944	0.083558202	-1.4780954	-0.2706508	1.411117	0.028242724	-4.0644202	10.2955	5.0599651	-79.603775	-406.84641	-17.835171	-8.8577299	8.8577299	0.24105	0.55772835	754.82288	2.2493048	5.6761546	-73.366196	-398.52658	-23.25429	-9.0031996	9.0031996	0.29414001	340.04306	274.70358	65.33947	306.91986	33.123196	201.35773	47.697811	209.36412	153.65993	0.80784941	0.19215056	0.90259117	0.097408831	0.59215361	0.14026992	179.12968	0.95838118	0.076970205	2.0998187	1.5319161	0.58256328	155.67188
0	O=C(OC)c1cc(OC)c(OC)c(OC)c1	85	8	0.375	0.60000002	5	2.7310653	7.7309613	424	25	6	30	44.24036	1.4746786	14	9	0.30000001	6	30	1	9	0.30000001	23	0	9.6959419	7.6547008	4.5583143	1.9047005	0	226.228	16	0	11	0	0	0	0	5	0	0	16	12.129392	8.3009653	7.6717639	2.6329932	0	0.54356444	5	74	2.7153308	1.6396307	-1.6396307	0.17913736	0.21055542	99.990631	61.923943	25.375559	0	0	14.708499	0	24.509808	0	0	0	0	13.566921	10.015024	0.84689355	0.19229749	0.094293691	0.15310642	0.80770248	0.058812734	211.79994	48.091755	23.581945	38.290443	201.99863	14.708499	1.641	-1.6390001	1.641	-1.6390001	0.17915905	0.21049421	0.84689355	0.19229749	0.094293691	0.15310642	0.80770248	0.058812734	211.79994	48.091755	23.581945	38.290443	201.99863	14.708499	0.17915905	0.21049421	14.0625	6.6666665	3.25	11.292948	5.2689695	2.5379627	3.7188873	32.705101	23.926897	5.8471498	1	0	0	0	7	13.566921	0	0	0	176.45924	50.099083	0	1.499	32.999664	7.7454643	10.999887	0	27.047791	141.53548	0	35.286369	0	15.730285	5.7437501	34.862103	32.999664	0	18.915859	0	35.286369	7.7454643	141.53548	53.990002	0.76729012	250.09038	294.84021	1.28848	2.0723505	-138.86664	-784.047	-167.63306	-9.3068895	9.3068895	-0.54040003	72.1017	17.189548	4.5185227	41.439327	0.031277951	-4.6807008	1.5768261	2.4056787	0.078987502	9.4590464	36.920803	1.8975165	-139.41516	-776.92371	-170.71065	-9.1601496	9.1601496	-0.68046999	0.86188227	2057.7224	3.0159228	1.8737071	-129.50534	-770.29028	-164.80965	-9.3587904	9.3587904	-0.55974001	456.80054	386.95828	69.842278	395.254	61.546558	634.99854	114.4715	317.116	520.52704	0.8471055	0.15289447	0.86526603	0.13473397	1.3901001	0.25059405	256.29739	1.0352204	0.052105788	2.7219245	2.2328479	0.62132531	218.53125
0	S=C(N1CCCCC1)c1ccccc1OC	85	8	0.5	1	4	2.804951	7.7122855	432	23	6	33	48.872421	1.4809824	17	4	0.11764706	6	34	1	4	0.11764706	27	0	10.425141	8.3449354	6.1581573	4.0773501	0	235.351	16	0	13	0	0	0	1	1	0	1	17	11.380469	9.0960121	7.8256984	4.9831634	0	0.56510133	5.0874629	78	1.9313656	0.99778408	-0.99778408	0.10929394	0.34807643	96.244705	38.316223	31.384512	0	0	0	0	38.333145	45.466026	0	0	0	0	2.503756	0.99007422	0.34213471	0.009925758	0.009925758	0.65786529	0	249.74461	86.302925	2.503756	2.503756	165.94543	0	1	-0.99800003	1	-0.99800003	0.109	0.34769538	0.99007422	0.34213471	0.009925758	0.009925758	0.65786529	0	249.74461	86.302925	2.503756	2.503756	165.94543	0	0.109	0.34769538	12.456747	6.0743804	3.0297265	11.139965	5.3891511	2.6719167	3.7521849	39.017483	23.62052	6.9952726	1	0	0	0	11	31.384512	0	0	0	189.12544	19.637888	0	2.6285999	10.999887	3.8376627	0	36.879158	3.185575	35.383869	0	70.572739	56.605217	50.435455	7.0118999	0	14.124202	0	8.4290028	0	127.17796	37.592506	80.575897	44.560001	0.71514416	252.24837	329.09589	2.5899999	5.5391421	-113.59578	-740.49701	2.3525701	-8.0623798	8.0623798	0.038789999	53.681877	10.527414	1.7193789	38.199387	0.014226679	-0.98958284	1.2448897	4.0778704	0.21670341	-0.38191101	36.480007	4.7994752	-115.3618	-737.81537	3.5564499	-8.5642204	8.5642204	-0.14063001	0.26947886	1958.1152	2.8844373	6.1904974	-105.95345	-724.33124	9.2169399	-8.3174601	8.3174601	-0.48627001	457.37378	378.47504	78.89875	454.88831	2.4854686	378.47504	78.740952	299.57629	299.73407	0.82749611	0.17250387	0.99456578	0.005434218	0.82749611	0.17215887	268.14755	0.95525521	0.17804705	2.7404122	1.5968891	1.1563339	246.375
0	Oc1ccccc1CCc1ccccc1	85	9	0.44444445	0.80000001	5	2.9578743	7.4788661	404	18	12	29	34.275513	1.1819142	14	4	0.13333334	12	30	0	4	0.13333334	18	0	8.55758	8.1103659	5.1687474	4.9451408	0	198.265	15	0	14	0	0	0	0	1	0	0	16	10.510225	9.5102253	7.3601732	6.7828231	0	0.59002918	5	72	1.679095	0.97915322	-0.97915322	0.22195165	0.3672165	17.061544	46.846992	0	0	10.324173	0	0	34.074608	98.03923	0	0	0	0	7.7675405	0.91550434	0.65330303	0.036277577	0.084495664	0.34669697	0.04821809	196.02238	139.88138	7.7675405	18.091713	74.232712	10.324173	0.98100001	-0.98100001	0.98100001	-0.98100001	0.22120285	0.36697248	0.91550434	0.65330303	0.036277577	0.084495664	0.34669697	0.04821809	196.02238	139.88138	7.7675405	18.091713	74.232712	10.324173	0.22120285	0.36697248	11.484375	5.915	3.5	8.1245642	4.070169	2.3539591	2.2045565	34.777103	15.304898	6.315083	1	0	0	1	13	0	0	0	0	178.31052	8.458519	13.566921	3.17734	25.385227	0	0	0	6.37115	37.736813	0	158.78867	0	5.2434282	6.1956801	0	25.385227	0	11.614578	0	196.52547	0	0	20.23	0.65819699	214.11409	301.2244	3.7320001	1.348401	-99.970772	-579.34821	-8.2452698	-9.0074797	9.0074797	0.31817999	37.558311	1.4916222	-0.1438095	32.317665	0.006470109	-1.4958417	0.077918634	3.1721811	0.099114224	0.49245459	32.461475	1.298851	-100.16523	-576.2099	-8.0139904	-8.8487396	8.8487396	0.13719	0.32509133	2204.8201	3.3347521	1.2716292	-94.004578	-568.99005	-5.9167299	-9.1007099	9.1007099	0.21697	436.8829	256.88583	179.99706	399.72382	37.159077	252.005	176.5771	76.888794	75.427902	0.58799702	0.41200298	0.91494501	0.085055009	0.57682508	0.40417492	242.99052	0.93246323	0.031746395	3.2711885	1.4458989	0.58284461	212.625
0	BrC(C)C(Br)C(=O)O	85	4	0.5	1	2	1.9437546	5.6679201	65	8	0	14	25.793194	1.842371	6	4	0.30769232	0	13	1	4	0.30769232	12	0	7.4380846	2.6547005	3.8948765	1.1993587	1	245.89799	8	2	4	0	0	0	0	2	0	0	7	6.7320509	2.7320509	3.5534179	1.2440169	0	0.75787848	3.8073549	32	3.499558	0.80848974	-0.80848974	0.33929276	0.40867376	17.061544	4.2653861	0	0	10.324173	14.708499	0	0	105.99738	0	0	0	13.566921	7.7675405	0.73304886	0.73309219	0.12282966	0.26695117	0.26690781	0.14412151	127.3243	127.33183	21.334461	46.367134	46.3596	25.032671	0.80800003	-0.80800003	0.80800003	-0.80800003	0.33910891	0.40841585	0.73304886	0.73309219	0.12282966	0.26695117	0.26690781	0.14412151	127.3243	127.33183	21.334461	46.367134	46.3596	25.032671	0.33910891	0.40841585	8	3.1111112	2.8125	12.888314	5.3723669	5.152823	8.6550941	18.744759	10.097242	3.7580853	2	0	0	2	5	0	0	0	0	121.16256	14.708499	27.133842	1.6179	0	7.7454643	32.422867	25.385227	0	0	0	0	0	125.2342	3.87398	23.862217	0	25.385227	8.5606508	0	0	7.7454643	125.2342	37.299999	1.371518	173.69144	179.28894	1.898	3.2724626	-84.256462	-307.69977	-88.870491	-11.2173	11.2173	-0.53109998	10.85614	4.7648206	-0.95861149	8.3278198	0.027376546	-2.6849759	0.68113893	0.43288618	0.33240965	-3.3779023	9.2864313	2.9939659	-84.001137	-306.67572	-89.828888	-11.58687	11.58687	-0.72793001	0.60290515	1031.9749	2.0485995	3.6817093	-80.739662	-307.60141	-94.539886	-11.40237	11.40237	-1.37218	311.39127	98.555176	212.83609	237.89273	73.498528	79.632584	171.97156	114.28091	92.338974	0.3164995	0.68350053	0.76396728	0.23603274	0.25573158	0.55226839	165.60275	1.7244655	0.28255269	1.6423743	1.0441278	0.87301528	142.59375
0	S=C(Cc1cccc(c1)CC(=S)C(=O)O)C(=O)O	85	10	0.5	1	5	3.1737585	8.0257387	673	23	6	28	48.367107	1.7273967	10	8	0.2857143	6	28	4	8	0.2857143	18	0	10.884028	6.7236147	5.8157873	3.7355807	0	282.34	18	0	12	0	0	0	0	4	0	2	18	13.706742	7.7067423	8.3967543	4.932653	0	0.50325835	5.1699252	84	2.3775036	1.5803852	-1.5803852	0.17454539	0.20780915	17.061544	79.830566	0	0	20.648346	29.416998	0	30.188908	49.019615	0	0	0	27.133842	15.535081	0.65505123	0.45335427	0.15871795	0.34494877	0.54664576	0.18623082	176.10063	121.87745	42.668922	92.734268	146.95746	50.065342	1.58	-1.58	1.58	-1.58	0.17468354	0.20759493	0.65505123	0.45335427	0.15871795	0.34494877	0.54664576	0.18623082	176.10063	121.87745	42.668922	92.734268	146.95746	50.065342	0.17468354	0.20759493	16.055555	7.5555553	5.6804733	13.580791	6.3237252	4.7172465	4.7711778	36.795929	15.12807	7.3227482	6	0	0	4	8	62.769024	0	0	0	99.268044	37.786201	54.267685	1.22454	0	17.77528	47.724434	50.770454	6.37115	37.736813	0	70.572739	0	90.384056	7.4319601	47.724434	0	50.770454	6.37115	0	108.30955	17.77528	90.384056	138.78	0.87154335	268.8349	323.95404	0.29499999	2.9963245	-144.96831	-829.0589	-88.400558	-9.4607697	9.4607697	-2.0996201	51.06205	9.0991077	-4.2502046	26.930664	0.080158032	-7.2946105	0.32263941	2.0030177	6.8436675	12.626462	31.180868	3.5142188	-148.30963	-827.64569	-90.710548	-9.87117	9.87117	-1.91752	0.75770158	3662.1265	3.6014755	2.8756235	-135.31572	-810.78723	-71.17897	-9.8069601	9.8069601	-2.58653	471.76553	293.66376	178.10178	304.64331	167.12221	463.98871	281.40082	115.56197	182.58792	0.62247819	0.37752181	0.64575154	0.35424846	0.98351556	0.59648448	279.04999	1.1908369	0.16315961	2.8069584	1.4769517	1.1338153	237.09375
0	Cl.Cl.N1C(C=Cc2ccccc12)=CC(c1ccccc1)c1ccc(N(C)C)cc1	85	13	1	0	0	3.4577007	9.230999	1886	42	18	55	75.666946	1.3757627	26	6	0.10714286	18	56	2	7	0.125	36	0	18.211658	14.814955	9.2874775	7.6694436	0	425.40298	29	0	25	2	0	0	2	0	0	0	30	18.639618	17.35516	13.20351	10.898979	0	0.37091795	5.9068904	142	0.0000000698	1.7907803	-1.7907803	0.081193469	0.1564845	49.956356	68.246178	24.565741	0	0	0	0	102.12261	147.05885	72.15892	0	0	0.13689101	0	0.99970514	0.69247252	0.000294868	0.000294868	0.30752751	0	464.10864	321.47726	0.13689101	0.13689101	142.76828	0	1.7869999	-1.7869999	1.7869999	-1.7869999	0.081141576	0.15668719	0.99970514	0.69247252	0.000294868	0.000294868	0.30752751	0	464.10864	321.47726	0.13689101	0.13689101	142.76828	0	0.081141576	0.15668719	25.262222	12.142772	6.4910836	20.39987	9.726265	5.1682501	6.8418803	67.896622	31.903381	12.798887	0	0	0	1	24	0	0	0	5.6825762	411.90637	20.098654	0	7.5113001	3.1243138	18.01075	0	0	9.5567245	68.551125	4.4107962	264.64777	17.643185	110.51648	13.01657	0	0	3.1243138	16.724268	23.524246	264.64777	17.643185	170.79736	15.27	0.71411031	464.24554	595.71051	8.3999996	3.909888	-204.64232	-1485.2303	70.445923	-7.6444001	7.6444001	-0.2137	102.50482	14.39845	-0.16682956	69.847641	0.018408736	-3.8367434	0.71332353	12.116065	5.0810432	5.4109302	70.014473	3.7238352	-203.19165	-1474.8992	93.158279	-7.7579498	7.7579498	-0.30629	0.34067717	32541.262	8.74615	3.1144249	-187.32939	-1458.9154	61.306709	-7.70435	7.70435	-0.41714001	936.82129	455.93216	480.88913	934.29303	2.5282633	814.75079	859.34888	24.956955	44.598076	0.48667997	0.51332003	0.99730122	0.002698768	0.86969715	0.91730285	497.53876	1.0830963	0.04801945	6.0359583	3.3480775	1.3226801	392.76562
0	N(Nc1ccccc1)=C(C)Cc1ccccc1	85	11	0.45454547	0.83333331	6	3.2458289	7.8301878	612	19	12	33	41.861649	1.2685348	16	5	0.14705883	12	34	1	6	0.17647059	21	0	9.9278231	8.9806099	5.7256875	5.0284739	1	224.30699	17	0	15	0	0	0	2	0	0	0	18	11.924439	10.510225	8.3433371	7.0268402	0	0.54234898	5.1699252	80	1.581718	1.0212011	-1.0212011	0.15161948	0.20044895	43.427345	42.653858	0	8.6190128	0	0	0	45.466026	98.03923	0	3.8753545	9.4210396	0	0	0.96254086	0.62346119	0.037459124	0.037459124	0.37653881	0	242.08083	156.80165	9.4210396	9.4210396	94.700218	0	1.022	-1.02	1.022	-1.02	0.15166341	0.2009804	0.96254086	0.62346119	0.037459124	0.037459124	0.37653881	0	242.08083	156.80165	9.4210396	9.4210396	94.700218	0	0.15166341	0.2009804	13.432098	7.4380164	5.0176001	9.3428564	5.044229	3.334316	2.7722063	39.268688	18.151312	7.1830287	1	0	0	1	13	9.4210396	0	0	9.4210396	205.51044	13.399102	0	3.7170701	0	20.644976	0	0	3.185575	35.531414	0	176.43184	0	36.082764	7.3319702	0	16.663008	0	3.185575	20.644976	195.30025	2.7567475	33.326015	24.389999	0.65575653	251.50188	342.05832	3.9449999	1.8268752	-110.70558	-688.80109	82.151909	-8.1846104	8.1846104	0.33445001	53.384651	7.4435358	-0.46032959	34.749367	0.009086846	-0.45955101	-0.03915029	3.2168701	0.29773131	8.0049419	35.209698	1.679229	-110.87539	-686.77856	78.250938	-8.2746696	8.2746696	0.14352	0.24852408	3115.0996	3.7266152	2.0760643	-101.7533	-672.81207	79.830093	-8.1280499	8.1280499	0.15751	492.95657	295.45847	197.49808	490.93588	2.0206766	301.95856	201.44804	97.960388	100.51051	0.59936005	0.40063992	0.99590093	0.004099097	0.61254597	0.40865272	279.23672	0.9088729	0.083379947	3.6287742	1.4378371	1.0478299	246.79688
0	OCC1C2C=CC(C2)C1CO	85.199997	5	0.40000001	0.66666669	3	2.1706996	6.6246939	140	13	0	25	32.264111	1.2905644	14	4	0.15384616	0	26	1	4	0.15384616	25	0	6.4798493	5.585422	4.2654486	3.6329932	0	154.209	11	0	9	0	0	0	0	2	0	0	12	7.8449349	5.8449349	5.3637033	3.9494898	0	0.71860999	4.5849624	58	2.0825765	1.0440657	-1.0440657	0.20056935	0.37804589	55.494904	25.592316	0	0	20.648346	0	0	8.701313	24.509808	0	0	0	0	15.535081	0.75954944	0.32393429	0.10323563	0.24045056	0.67606574	0.13721493	114.29834	48.746201	15.535081	36.183426	101.73557	20.648346	1.044	-1.044	1.044	-1.044	0.20019157	0.37835249	0.75954944	0.32393429	0.10323563	0.24045056	0.67606574	0.13721493	114.29834	48.746201	15.535081	36.183426	101.73557	20.648346	0.20019157	0.37835249	7.6388888	2.8027682	1.024	7.075542	2.5744472	0.93360007	1.6559644	26.779102	15.304898	4.2634473	2	0	0	2	9	0	0	0	0	100.37659	0	27.133842	0.4093	50.770454	0	0	41.852516	17.643185	0	0	35.286369	18.868406	0	4.1888599	0	50.770454	17.643185	0	0	54.154774	41.852516	0	40.459999	0.71028298	150.48177	217.10924	-0.252	2.4623723	-86.104568	-474.39432	-70.174088	-9.5213499	9.5213499	1.28453	54.368404	33.522583	-0.46438915	18.288612	0.020463135	-3.6340911	-0.40198043	3.5036199	3.4084589	-0.5648945	18.753	1.8939149	-86.422577	-466.00137	-58.511848	-9.5316	9.5316	1.09881	0.63537544	663.10156	2.0736487	2.7794437	-81.04348	-464.7977	-60.935249	-9.7729197	9.7729197	1.04238	330.31595	263.49765	66.818298	268.48013	61.835796	275.09152	69.758301	196.67934	205.33324	0.79771399	0.20228602	0.81279802	0.18720198	0.83281338	0.21118662	178.2308	0.95940274	0.42851862	1.6617771	1.3708916	1.0878215	160.73438
0	O=C1Cc2c1cc(C)c(C)c2C	85.5	6	0.33333334	0.5	4	2.2885394	6.885026	178	18	6	24	28.965803	1.2069085	12	3	0.12	6	25	1	3	0.12	18	0	7.6927052	7.2844572	4.2385812	4.0344572	0	160.216	12	0	11	0	0	0	0	1	0	0	13	8.878315	7.878315	5.6090608	5.0317106	0	0.68129086	4.7004399	66	2.1024354	0.61754519	-0.61754519	0.27163517	0.47235504	57.829098	4.2653861	0	8.458519	0	0	0	77.332092	0	0	0	0	13.566921	0	0.91596931	0.56300944	0.084030665	0.084030665	0.43699053	0	147.8851	90.899017	13.566921	13.566921	70.553001	0	0.62	-0.61699998	0.62	-0.61699998	0.27096775	0.47325769	0.91596931	0.56300944	0.084030665	0.084030665	0.43699053	0	147.8851	90.899017	13.566921	13.566921	70.553001	0	0.27096775	0.47325769	8.5917158	2.75	1.1479592	6.3585672	1.9732467	0.803783	1.0455852	28.163515	14.076484	4.899334	1	0	0	0	10	13.566921	0	0	0	130.88504	8.458519	0	2.35063	0	5.6876111	0	0	39.790092	18.868406	0	17.643185	0	99.978043	4.8687501	23.862217	0	0	15.927875	0	36.511589	5.6876111	99.978043	17.07	0.672333	161.45203	238.29858	2.464	3.6168075	-82.062416	-438.76337	14.55782	-9.2842999	9.2842999	-0.31213999	42.085609	19.412428	-0.77550387	21.031191	0.0000764	-1.9885021	-2.7021701	4.9269495	0.98478144	-0.58286601	21.806694	2.9207027	-82.286285	-436.79749	-2.59288	-9.4521103	9.4521103	-0.52598	0.59146893	973.17175	2.4645736	3.3149171	-77.235588	-430.30917	-3.21996	-9.3530798	9.3530798	-0.36278999	362.25928	233.64624	128.61304	324.4498	37.809479	144.86067	79.354248	105.03321	65.506432	0.64496964	0.35503036	0.89562869	0.10437132	0.39988118	0.21905372	194.68289	0.89993185	0.056819677	2.1645727	1.8216606	0.51596653	178.03125
0	O=C(O)C1Cc2cc(OC)c(cc21)C(C)C	85.5	8	0.5	1	4	2.7845795	7.7125201	424	24	6	32	43.139397	1.3481061	16	7	0.21212122	6	33	1	7	0.21212122	26	0	9.7802181	8.5165081	5.4773316	4.4372282	0	220.26799	16	0	13	0	0	0	0	3	0	0	17	11.869879	9.1627722	7.5409126	5.2708569	0	0.56510133	5.0874629	84	2.0209515	1.2554371	-1.2554371	0.21298502	0.27689451	67.65152	29.78545	0	0	10.324173	14.708499	0	27.581837	49.750259	0	0	0	13.566921	10.271297	0.78147513	0.45238033	0.10659195	0.21852486	0.5476197	0.11193292	174.76906	101.17031	23.838217	48.870888	122.46964	25.032671	1.256	-1.257	1.256	-1.257	0.21257962	0.27684963	0.78147513	0.45238033	0.10659195	0.21852486	0.5476197	0.11193292	174.76906	101.17031	23.838217	48.870888	122.46964	25.032671	0.21257962	0.27684963	12.456747	4.704	2.2041523	10.003442	3.7177849	1.721248	2.3244152	35.954689	20.365313	6.1553979	2	0	0	2	11	0	0	0	0	152.94351	25.670774	27.133842	2.54287	10.999887	7.7454643	23.862217	25.385227	9.5567245	54.252274	8.8215923	35.286369	0	71.895454	6.1163802	23.862217	10.999887	25.385227	23.621746	0	54.154774	7.7454643	102.0359	46.529999	0.71902984	223.63995	306.34055	2.605	4.3318768	-123.36871	-738.01556	-80.210602	-8.96492	8.96492	0.10792	45.962009	13.924952	-0.71744317	27.61673	0.006019746	-4.1661191	-0.046195325	4.0841622	0.14473969	0.37634161	28.334173	4.3206196	-123.79495	-732.35919	-90.872841	-8.9940701	8.9940701	-0.18052	0.68948627	2027.7312	3.0340972	4.1779385	-115.66643	-725.58868	-90.328972	-9.0790005	9.0790005	0.02716	454.05905	317.60751	136.45154	356.83954	97.219521	398.91504	171.51959	181.15598	227.39545	0.699485	0.30051497	0.78588796	0.21411206	0.87855321	0.37774733	256.04019	0.95276773	0.14644894	2.5230842	2.0307732	0.96555018	231.1875
0	O=[N+]([O-])c1cc2OCCOc2cc1C(c1oc(cc1)CC)c1oc(cc1)CC	85.5	11	0.45454547	0.83333331	6	3.2168257	9.3767395	1854	45	16	49	75.133675	1.5333403	21	8	0.15384616	16	52	1	8	0.15384616	35	0	15.766582	12.869879	9.3542643	6.9634137	0	383.39999	28	0	21	0	0	0	1	6	0	0	31	19.672998	14.26722	13.600886	8.6633635	0	0.39893496	5.9541965	150	1.5800171	2.337981	-2.337981	0.11889748	0.19825773	74.519928	80.849869	50.751118	0	0	6.6995511	0	61.274521	37.495354	0	0	0	33.931049	10.015024	0.85755152	0.40141022	0.12360498	0.14244848	0.59858978	0.018843502	304.89078	142.71594	43.946072	50.645622	212.82047	6.6995511	2.335	-2.336	2.335	-2.336	0.11905782	0.19863014	0.85755152	0.40141022	0.12360498	0.14244848	0.59858978	0.018843502	304.89078	142.71594	43.946072	50.645622	212.82047	6.6995511	0.11905782	0.19863014	21.240376	9.4276857	4.54179	15.927549	6.9887009	3.339324	3.9754601	56.874653	31.877348	10.274806	0	0	0	0	15	0	0	0	0	237.84692	101.39674	0	4.8569398	21.999775	7.0856161	0	92.787521	24.980858	56.751503	4.4107962	105.85911	0	79.89563	10.12034	26.100309	21.999775	50.935009	39.87851	2.7567475	143.59592	41.852516	66.652031	90.559998	0.77211189	355.53641	496.56015	3.898	5.9582634	-221.19418	-1724.975	-44.973999	-8.9463596	8.9463596	-0.60721999	47.888557	10.81148	-3.995414	30.349594	0.020797169	-4.1075668	1.2989644	3.8558154	3.9344053	1.5519073	34.345009	5.6559162	-221.89171	-1713.8864	-40.465279	-9.0668697	9.0668697	-0.86040002	0.43927997	5332.4248	3.7293773	6.1349626	-205.14825	-1697.9094	-77.20858	-9.13515	9.13515	-0.71464002	641.24255	434.75882	206.48375	549.61871	91.623863	1015.1619	482.34604	228.27507	532.8158	0.67799431	0.32200569	0.85711515	0.14288488	1.5831168	0.75220525	405.71039	1.0831943	0.45906287	2.9322014	2.3051338	1.9866891	353.95312
0	O=C(Oc1ccc(N=Nc2ccc(cc2)CCCC)cc1)CC	85.5	17	0.47058824	0.8888889	9	3.7867498	8.6815672	1542	29	12	45	64.315269	1.4292282	22	10	0.2173913	12	46	2	11	0.23913044	32	0	13.658153	11.947229	8.0236406	6.7640548	1	310.397	23	0	19	0	0	0	2	2	0	0	24	16.493353	13.372033	11.20704	8.4966965	0	0.43892586	5.5849624	108	1.5461825	1.4460865	-1.4460865	0.18453231	0.19205406	68.416718	55.980709	0	0	0	14.708499	0	93.140587	70.706474	18.842079	0	0	16.070677	0	0.90890115	0.5882805	0.047565274	0.091098838	0.41171953	0.04353356	307.08658	198.75983	16.070677	30.779177	139.10593	14.708499	1.442	-1.446	1.442	-1.446	0.1851595	0.1922545	0.90890115	0.5882805	0.047565274	0.091098838	0.41171953	0.04353356	307.08658	198.75983	16.070677	30.779177	139.10593	14.708499	0.1851595	0.1922545	19.326389	10.78	7.1836734	14.157	7.7756801	5.1211691	4.7860999	51.913445	28.244555	9.364975	3	0	0	0	15	32.409	0	0	0	250.72737	39.069878	0	5.7599702	10.999887	7.7454643	23.862217	0	3.185575	52.19442	0	141.14548	56.605217	77.408951	9.1597996	23.862217	44.325901	0	8.4290028	5.513495	216.61909	7.7454643	66.652031	51.02	0.68872768	337.86575	450.68173	5.9770002	5.0034924	-164.29851	-1102.5476	-2.75021	-9.1565199	9.1565199	-0.61583	58.447067	13.045863	-2.2532017	38.529087	0.17430465	-1.1359624	-0.06562601	4.4792142	1.4132993	2.2842238	40.782291	4.3417015	-164.71895	-1096.6757	-16.87562	-9.2240105	9.2240105	-0.62094003	0.7830112	8475.627	5.225492	4.6469712	-151.8222	-1082.7389	-17.314529	-9.1922903	9.1922903	-0.60289001	626.63477	393.01712	233.61765	570.02509	56.609703	566.73071	337.81113	159.39948	228.91957	0.62718689	0.37281311	0.90966076	0.090339229	0.90440351	0.53908771	370.38214	0.95058894	0.02701241	5.5409317	1.3269297	0.91067719	326.53125
0	O=C1OCc2cccc(C)c21	85.5	5	0.40000001	0.66666669	3	2.0662858	6.6394262	136	15	6	19	26.181297	1.3779631	8	1	0.050000001	6	20	1	1	0.050000001	13	0	6.2556543	5.4391575	3.5444937	2.8475704	0	148.161	11	0	9	0	0	0	0	2	0	0	12	7.8449349	6.1378284	5.2876935	3.8020952	0	0.71860999	4.5849624	58	2.1217792	0.82513237	-0.82513237	0.35716376	0.37167969	12.796158	38.486763	0	0	0	14.708499	0	23.164757	36.764713	0	0	0	13.566921	2.503756	0.78323239	0.53524411	0.1131805	0.21676764	0.46475592	0.10358714	111.21239	76.000145	16.070677	30.779177	65.991417	14.708499	0.82700002	-0.82499999	0.82700002	-0.82499999	0.356711	0.37212121	0.78323239	0.53524411	0.1131805	0.21676764	0.46475592	0.10358714	111.21239	76.000145	16.070677	30.779177	65.991417	14.708499	0.356711	0.37212121	7.6388888	2.8027682	1.2098299	5.4812407	1.9360536	0.80746067	0.96472508	22.778343	11.619656	4.1871128	1	0	0	0	8	13.566921	0	0	0	105.51803	17.212255	0	1.93182	0	7.7454643	10.999887	0	33.418941	0	0	52.929554	0	54.252274	4.0503502	34.862103	0	0	9.5567245	0	73.855812	7.7454643	33.326015	26.299999	0.74042881	141.99156	200.10162	1.961	4.8468094	-82.518211	-392.5318	-52.43829	-9.9119196	9.9119196	-0.60099	29.644377	11.285714	0.98334211	17.385902	0.0000598	-2.5109453	0.026612181	1.4861718	1.2657961	-0.54008478	16.402561	4.827826	-82.738678	-391.56998	-59.449741	-9.9097996	9.9097996	-0.76779997	0.748806	700.14197	2.1738327	4.4440665	-77.050865	-384.27972	-59.173302	-9.9421301	9.9421301	-0.64915001	320.58728	195.21526	125.37204	254.24951	66.337776	161.44301	103.43193	69.843208	58.011078	0.60893011	0.39106989	0.79307419	0.20692578	0.50358522	0.32263267	164.198	1.0005597	0.043813877	1.9630564	1.6361487	0.41090235	148.07812
0	O=Cc1c(OC)c(C)c(C)c(OC)c1C	85.800003	7	0.42857143	0.75	4	2.4726379	7.5632982	330	27	6	31	41.805649	1.3485693	16	8	0.25806451	6	31	1	8	0.25806451	24	0	9.8020954	8.5773506	4.7491221	3.2886751	1	208.25699	15	0	12	0	0	0	0	3	0	0	15	11.585422	9.1712084	7.0781159	4.1402993	0	0.56650949	4.9068904	72	2.900532	1.1371171	-1.1371171	0.13456154	0.30547267	90.592331	42.509354	4.2653861	18.504883	0	0	0	62.868652	0	0	0	0	13.566921	5.0075121	0.92173088	0.34318551	0.078269094	0.078269094	0.65681446	0	218.7406	81.443085	18.574432	18.574432	155.87195	0	1.14	-1.138	1.14	-1.138	0.13421053	0.30492091	0.92173088	0.34318551	0.078269094	0.078269094	0.65681446	0	218.7406	81.443085	18.574432	18.574432	155.87195	0	0.13421053	0.30492091	13.066667	5.3650794	2.24	10.32718	4.1627126	1.7118484	2.8659389	34.194687	22.281313	5.9544487	1	0	0	0	10	13.566921	0	0	0	190.43484	21.924551	0	2.44156	21.999775	0	20.14522	0	36.604515	70.767738	0	0	0	110.4649	5.9144502	23.862217	21.999775	0	23.229156	0	0	0	190.89101	35.529999	0.69897419	237.31503	297.94662	2.6270001	3.1878219	-117.84021	-705.37262	-97.173828	-9.2877903	9.2877903	-0.53035998	64.682579	6.383112	-1.2259305	35.060497	0.0452356	-2.5745013	1.3204257	4.0445461	0.025326291	17.828756	36.28643	2.6186039	-118.25571	-698.33362	-94.852699	-9.2669897	9.2669897	-0.49111	0.54128134	1528.7206	2.7093446	3.0052283	-110.53873	-693.47443	-99.378014	-9.3797903	9.3797903	-0.54992998	410.68512	310.25562	100.4295	371.39777	39.287361	353.69141	114.28876	209.82613	239.40263	0.75545865	0.24454136	0.90433705	0.095662974	0.86122286	0.27828807	244.84061	0.99325192	0.0883784	2.3606758	2.0274615	0.70179361	209.67188
0	O=C1N(C)C(C)=C(C(=O)OCc2ccccc2)C(N1C)c1ccccc1	86	12	0.5	1	6	3.3321252	9.1313171	1621	44	12	48	70.97715	1.4786906	22	8	0.16	12	50	3	8	0.16	35	0	15.177132	13.05796	8.4767647	5.7522707	0	350.418	26	0	21	0	0	0	2	3	0	0	28	18.681435	14.819627	12.502908	7.9519253	0	0.41210872	5.8073549	134	1.7020533	2.089411	-2.089411	0.15588269	0.15123762	91.565407	75.755814	0	0	0	14.708499	17.440542	23.164757	122.54904	0	0	13.566921	13.566921	2.503756	0.83515722	0.46782622	0.079071201	0.16484277	0.53217381	0.085771568	313.035	175.35139	29.637598	61.78664	199.47026	32.14904	2.0899999	-2.0869999	2.0899999	-2.0869999	0.15598086	0.15141352	0.83515722	0.46782622	0.079071201	0.16484277	0.53217381	0.085771568	313.035	175.35139	29.637598	61.78664	199.47026	32.14904	0.15598086	0.15141352	20.727041	9.4674559	4.716269	15.334712	6.9134941	3.4119017	4.0775552	56.235447	31.842554	10.162653	2	0	0	0	18	27.133842	0	0	0	290.67596	41.352348	0	4.1041999	0	18.824049	34.862103	0	6.37115	71.736694	0	176.43184	3.9819686	78.114487	9.9358997	58.724319	6.2486277	0	16.295441	0	197.35811	12.57542	99.120392	49.849998	0.71117151	374.82166	492.73346	3.5650001	2.8143263	-189.29135	-1493.1847	-30.780199	-9.0343304	9.0343304	0.00348	71.281807	6.9355435	-2.2122788	54.673271	0.2496928	-1.8902574	0.52189499	5.7765331	1.8776281	3.1248732	56.885548	3.1497507	-189.74213	-1479.8167	-34.7826	-9.3611498	9.3611498	-0.11799	0.46297395	4817.4287	3.7077842	2.8118098	-174.84242	-1464.4644	-55.47134	-9.0711498	9.0711498	-0.16933	599.20825	396.88684	202.32141	541.95624	57.251984	829.49347	422.24478	194.56541	407.24869	0.66235209	0.33764791	0.90445393	0.095546059	1.3843158	0.7046712	387.92892	0.99356508	0.18833244	3.1614995	2.2062392	1.372005	352.6875
0	O=C1OC(=Cc2ccccc12)c1ccccc1C	86	9	0.44444445	0.80000001	5	2.9022305	8.0530376	576	29	12	30	38.187168	1.2729056	12	2	0.0625	12	32	2	2	0.0625	18	0	10.012649	9.1961527	5.8444233	5.2320509	0	236.26999	18	0	16	0	0	0	0	2	0	0	20	12.53517	10.828063	8.7540197	7.3601732	0	0.53921634	5.321928	96	1.676944	1.1011035	-1.1011035	0.27187103	0.24821693	15.004698	49.055534	0	0	0	14.708499	0	47.674564	85.784325	0	0	0	16.070677	0	0.86518002	0.65497452	0.070393324	0.13482	0.34502548	0.064426668	197.51912	149.52957	16.070677	30.779177	78.76873	14.708499	1.102	-1.101	1.102	-1.101	0.27132487	0.24795641	0.86518002	0.65497452	0.070393324	0.13482	0.34502548	0.064426668	197.51912	149.52957	16.070677	30.779177	78.76873	14.708499	0.27132487	0.24795641	13.005	5.5510206	2.6592798	8.4984856	3.5267243	1.6544485	1.6651009	37.765514	15.992484	7.0818696	1	0	0	0	14	13.566921	0	0	0	180.51906	25.670774	0	3.6635201	0	7.7454643	10.999887	0	36.604515	0	0	146.3889	17.643185	33.326015	7.0907502	34.862103	0	0	12.7423	5.2434282	141.14548	25.388649	33.326015	26.299999	0.70823711	228.29829	333.60297	4.5100002	4.3316097	-123.72958	-760.1416	-9.8463898	-9.0349398	9.0349398	-0.66457999	62.967552	12.038132	0.70042878	42.096188	0.005808077	-2.4192119	0.55782515	3.4476924	0.028844053	4.8219075	41.39576	4.0766892	-123.95033	-756.31976	-20.855659	-8.9084396	8.9084396	-0.74768001	0.73972368	2450.2937	3.2203627	3.9835572	-115.65122	-746.66925	-20.776979	-9.1071901	9.1071901	-0.73591	453.27652	240.97537	212.30116	395.93179	57.34473	265.55487	233.74358	28.674215	31.811285	0.53162992	0.46837005	0.87348843	0.12651159	0.5858562	0.51567543	259.06107	1.0127439	0.10814722	3.2252905	1.3975537	1.0606607	233.29688
0	O=C(Cc1ccccc1)C(=O)Cc1ccccc1	86	11	0.45454547	0.83333331	6	3.2255883	8.0140867	683	22	12	32	40.697033	1.2717823	14	5	0.15151516	12	33	2	5	0.15151516	19	0	10.004212	9.1877165	5.8938289	5.4855809	1	238.286	18	0	16	0	0	0	0	2	0	0	19	12.794683	10.794683	8.7540197	7.5993195	0	0.52150291	5.2479277	86	1.6864164	1.2589972	-1.2589972	0.16097443	0.22926331	34.464172	42.653858	0	0	16.917038	0	0	4.4170794	122.54904	0	0	0	27.133842	0	0.82247216	0.62103266	0.10935111	0.17752786	0.37896731	0.068176746	204.08415	154.09996	27.133842	44.05088	94.035072	16.917038	1.26	-1.258	1.26	-1.258	0.16111112	0.22972973	0.82247216	0.62103266	0.10935111	0.17752786	0.37896731	0.068176746	204.08415	154.09996	27.133842	44.05088	94.035072	16.917038	0.16111112	0.22972973	14.409972	7.5555553	4.8979592	9.663084	4.9349594	3.1370478	2.6492739	39.099102	17.220898	7.2965326	2	0	0	0	14	27.133842	0	0	0	194.11902	16.917038	0	2.6099401	0	11.375222	47.724434	0	6.37115	37.736813	0	176.43184	0	0	7.0306001	47.724434	0	0	6.37115	0	214.16866	11.375222	0	34.139999	0.69285661	248.13503	343.91818	3.152	2.151582	-124.93031	-782.31177	-18.560249	-9.4639502	9.4639502	-0.18065	42.8535	1.000507	0.80804002	32.008717	0.044368993	-1.2225053	0.20771711	2.9818153	0.1736301	6.610373	31.200678	2.4110589	-125.17608	-773.17035	-19.36342	-9.4110699	9.4110699	-0.15219	0.3548499	2330.5906	3.1274023	1.9324487	-116.98665	-768.65125	-23.788071	-9.5982103	9.5982103	-0.20963	457.573	261.77463	195.79836	392.02481	65.548195	329.83606	246.31433	65.97628	83.521713	0.57209373	0.42790627	0.8567481	0.14325188	0.72083807	0.53830612	279.32828	0.97551996	0.12933661	2.7553759	1.821974	0.99092686	244.26562
0	FC(F)(F)c1cccc(NN=C(C(=O)C)C(=O)C(F)(F)F)c1	86	10	0.5	1	5	3.2520101	8.6269245	1114	32	6	30	60.677391	2.0225797	8	7	0.23333333	6	30	3	8	0.26666668	21	0	10.840899	6.809401	5.5607224	3.3213673	1	326.19598	22	0	12	0	6	0	2	2	0	0	22	17.129393	7.7151785	9.9255571	4.4543605	0	0.43949699	5.4594316	110	2.5933597	2.1104832	-2.1104832	0.2165997	0.13767974	38.243385	19.270084	0	23.777084	0	8.458519	18.091003	24.509808	24.509808	0	84.748207	0	27.133842	0	0.80024183	0.59872228	0.10096624	0.19975819	0.40127772	0.098791957	215.05838	160.90167	27.133842	53.683365	107.84008	26.549524	2.109	-2.112	2.109	-2.112	0.21669038	0.13778409	0.80024183	0.59872228	0.10096624	0.19975819	0.40127772	0.098791957	215.05838	160.90167	27.133842	53.683365	107.84008	26.549524	0.21669038	0.13778409	20.045454	7.7134986	6.2040815	14.841189	5.6224561	4.4712033	3.7929063	33.600346	18.539656	6.4027772	3	0	0	1	14	36.554882	0	0	9.4210396	184.39378	30.316141	0	3.5051999	0	39.779713	47.724434	0	3.185575	16.663008	7.7595162	70.572739	0	125.84344	6.4361701	47.724434	106.42369	15.519032	3.185575	20.644976	70.572739	14.131969	33.326015	58.529999	1.0143443	268.74173	321.5831	2.9135201	1.4901117	-243.34987	-1284.1062	-304.31647	-9.5572996	9.5572996	-1.2987601	49.31834	8.117672	2.1731131	29.439833	0.016584959	-3.5658073	0.39451939	2.0876467	3.2122173	9.262084	27.26672	2.1558318	-242.05544	-1276.1442	-295.98633	-9.6731195	9.6731195	-1.42382	0.46426925	5338.7642	4.0455823	1.4152293	-221.11403	-1237.3331	-317.84348	-9.5012598	9.5012598	-1.44303	489.88641	151.99924	315.73407	426.78391	63.10252	320.56641	666.83032	163.73482	346.26395	0.31027445	0.64450461	0.87118948	0.12881051	0.65436882	1.3611938	279.6098	1.3758101	0.042739119	3.4762499	1.6865034	0.71866047	237.09375
0	S=C(N1CCOCC1)c1ccccc1OC	86	8	0.5	1	4	2.804951	7.7122855	432	23	6	31	49.957176	1.6115218	15	4	0.125	6	32	1	4	0.125	25	0	10.126284	7.6378284	5.735508	3.0773504	0	237.323	16	0	12	0	0	0	1	2	0	1	17	11.380469	8.3889055	7.8256984	3.9831634	0	0.56510133	5.0874629	78	1.9313656	1.2401346	-1.2401346	0.087936893	0.30417514	70.65239	85.28035	31.384512	0	0	0	0	20.930517	36.764713	0	0	0	0	5.0075121	0.97997153	0.25079089	0.020028448	0.020028448	0.74920911	0	245.01248	62.70274	5.0075121	5.0075121	187.31726	0	1.238	-1.24	1.238	-1.24	0.088045232	0.30403227	0.97997153	0.25079089	0.020028448	0.020028448	0.74920911	0	245.01248	62.70274	5.0075121	5.0075121	187.31726	0	0.088045232	0.30403227	12.456747	6.0743804	3.0297265	11.139965	5.3891511	2.6719167	3.7521849	36.725895	23.350105	6.72293	2	0	0	0	10	33.888268	0	0	0	185.81691	19.637888	0	1.4749	10.999887	3.8376627	10.999887	78.731674	3.185575	35.383869	0	70.572739	0	50.435455	6.7087002	10.999887	14.124202	0	8.4290028	0	70.572739	79.445023	80.575897	53.790001	0.75262243	250.01999	315.32809	1.182	4.6286812	-120.72328	-750.08099	-25.778681	-8.2163296	8.2163296	-0.11164	62.853825	11.140527	4.1898642	40.486	0.028056597	-2.940244	1.3800589	4.226676	0.26331407	5.5925059	36.296139	4.1023617	-122.5358	-747.07336	-24.75563	-8.7001896	8.7001896	-0.23373	0.60238338	1982.0864	2.889957	5.1679182	-112.18573	-733.3335	-16.16329	-8.4710703	8.4710703	-0.63761997	450.16748	378.16507	72.002419	434.1897	15.977777	468.16837	89.282997	306.16266	378.88538	0.84005415	0.15994585	0.96450704	0.03549296	1.0399871	0.19833285	260.45212	1.0302993	0.18199067	2.6413214	1.6318784	1.1267973	230.34375
0	O=C1c2ccccc2C(c2ccccc2)=C1C	86.5	8	0.5	1	4	2.7138939	7.9051843	468	28	12	29	33.8619	1.1676517	12	2	0.064516127	12	31	2	2	0.064516127	17	0	9.6044006	9.1961527	5.6921582	5.4880338	0	220.271	17	0	16	0	0	0	0	1	0	0	19	11.828063	10.828063	8.287694	7.7103434	0	0.56150466	5.2479277	92	1.7852839	0.8669672	-0.8669672	0.21928331	0.33099419	17.213238	38.388474	0	8.458519	0	0	0	25.373297	110.29414	0	0	0	13.566921	0	0.9363935	0.6996631	0.063606493	0.063606493	0.3003369	0	199.72766	149.23436	13.566921	13.566921	64.060234	0	0.86699998	-0.866	0.86699998	-0.866	0.21914648	0.33140877	0.9363935	0.6996631	0.063606493	0.063606493	0.3003369	0	199.72766	149.23436	13.566921	13.566921	64.060234	0	0.21914648	0.33140877	12.055402	4.9382715	2.0618014	7.9409904	3.1585929	1.2879326	1.4754328	36.963516	14.076484	6.9000802	1	0	0	0	15	13.566921	0	0	0	182.7276	8.458519	0	3.5219901	0	5.6876111	0	3.185575	33.418941	3.185575	0	158.78867	0	33.326015	6.7848501	23.862217	0	3.185575	12.7423	0	158.78867	5.6876111	33.326015	17.07	0.68207693	213.29459	322.94156	3.9749999	3.0443268	-109.80516	-673.79962	46.040859	-9.1125898	9.1125898	-0.99483001	52.38538	13.539301	0.58261263	29.473673	0.0000718	-1.5186071	-0.56984514	2.9029768	1.2916828	7.0392041	28.89106	3.1746926	-109.95911	-670.7309	29.758789	-9.1213102	9.1213102	-0.97865999	0.50664926	1977.365	2.9961584	2.8368385	-102.88945	-661.21997	33.858139	-9.2349901	9.2349901	-1.0456001	441.96332	246.77168	195.19162	412.65622	29.3071	213.95105	169.03595	51.580063	44.915104	0.5583533	0.44164667	0.93368882	0.066311158	0.48409232	0.38246602	252.06131	0.94587654	0.11890894	2.7452753	1.7777056	0.94665807	232.875
0	O=C1C(CC1=C(C)C)=C(C)C	86.5	6	0.5	1	3	2.4360549	6.5930772	158	13	0	25	29.574156	1.1829662	14	4	0.16	0	25	3	6	0.23999999	22	0	7.615355	7.2071066	3.911231	3.7071068	0	150.22099	11	0	10	0	0	0	0	1	0	0	11	8.5938578	7.5938582	5.036581	4.4592309	0	0.68403846	4.4594316	54	2.415391	0.59798771	-0.59798771	0.31066799	0.48046157	72.833794	0	0	8.458519	0	0	0	74.990707	4.4170794	0	0	0	13.566921	0	0.92214864	0.53351867	0.077851333	0.077851333	0.46648133	0	160.7001	92.974709	13.566921	13.566921	81.292313	0	0.59299999	-0.597	0.59299999	-0.597	0.31365937	0.48073703	0.92214864	0.53351867	0.077851333	0.077851333	0.46648133	0	160.7001	92.974709	13.566921	13.566921	81.292313	0	0.31365937	0.48073703	9.090909	3.1640625	1.6	7.0900249	2.399437	1.1831275	1.5465516	27.737103	16.262897	4.6338787	1	0	0	0	9	13.566921	0	0	0	142.27646	8.458519	0	2.632	0	5.6876111	23.862217	0	0	12.7423	0	0	18.868406	133.30406	4.6371999	23.862217	0	0	12.7423	0	18.868406	5.6876111	133.30406	17.07	0.64288443	174.26703	233.66719	1.3049999	2.7333462	-77.722145	-405.55252	-4.5061698	-9.6728802	9.6728802	-0.20708001	5.0547915	4.0558825	0.7151382	9.2299767	0.00000674	-2.7114294	-0.24555285	0.91426438	0.022257196	-8.899786	8.5148392	2.4493511	-78.001129	-403.38608	-20.153521	-10.01325	10.01325	-0.44521999	0.57911259	1030.415	2.6190319	2.5897517	-73.452225	-398.56152	-20.01799	-9.7143402	9.7143402	-0.26073	379.78497	260.68021	119.10478	357.34766	22.437328	154.58336	71.105553	141.57541	83.477806	0.68638891	0.31361109	0.94092095	0.059079032	0.40702862	0.18722582	209.95813	0.83980989	0.039090086	2.8346016	1.4423752	0.56043512	178.875
0	OC1c2ccccc2C=C1C	86.5	5	0.40000001	0.66666669	3	2.1474566	6.6291604	138	15	6	21	25.800104	1.2285764	10	2	0.090909094	6	22	1	2	0.090909094	15	0	6.4113154	5.9641018	3.7402496	3.4820509	0	146.189	11	0	10	0	0	0	0	1	0	0	12	7.8449349	6.8449349	5.2876935	4.7103434	0	0.71860999	4.5849624	58	2.0908773	0.77469862	-0.77469862	0.27194718	0.49416953	12.796158	25.592316	4.9049287	0	10.324173	0	0	25.373297	61.274521	0	0	0	0	7.7675405	0.87778586	0.63779968	0.052471705	0.12221411	0.36220032	0.069742404	129.94122	94.415359	7.7675405	18.091713	53.617577	10.324173	0.77600002	-0.77499998	0.77600002	-0.77499998	0.27190721	0.49419355	0.87778586	0.63779968	0.052471705	0.12221411	0.36220032	0.069742404	129.94122	94.415359	7.7675405	18.091713	53.617577	10.324173	0.27190721	0.49419355	7.6388888	2.8027682	1.2098299	5.5528107	1.9644289	0.82048529	0.99164557	25.069929	10.93207	4.4734054	1	0	0	1	10	0	0	0	0	123.53506	0	13.566921	2.2323999	25.385227	0	0	0	6.37115	3.185575	0	70.572739	24.111834	33.326015	4.5163798	0	25.385227	0	16.025373	0	70.572739	17.643185	33.326015	20.23	0.6789664	148.03293	215.3111	2.0109999	1.6694313	-75.348381	-380.4104	-1.7944	-8.8072395	8.8072395	-0.12931	27.1392	14.219881	0.72491574	15.606164	0.004869761	-1.959313	-0.96549398	1.8912323	0.095324643	-3.6174519	14.881248	1.2901787	-75.52874	-379.0163	-12.02726	-8.8217297	8.8217297	-0.30081999	0.33063629	764.92841	2.2874577	1.6264123	-70.766991	-372.74011	-6.3517499	-8.9317398	8.9317398	-0.22651	339.59232	196.00552	143.58678	299.83231	39.760021	152.1003	111.27975	52.418747	40.820534	0.57717896	0.42282107	0.88291836	0.11708163	0.44789085	0.32768631	178.94975	0.92160124	0.040288184	2.3832138	1.4163831	0.47835672	158.625
0	o1c(C)ccc1C(c1ccccc1C#N)c1oc(C)cc1	86.5	8	0.5	1	4	2.8707612	8.5395889	852	30	16	36	50.455292	1.4015359	15	6	0.15789473	16	38	0	6	0.15789473	21	1	11.959863	10.696153	6.8048463	5.7647429	0	277.323	21	0	18	0	0	0	1	2	0	0	23	14.819627	12.405413	10.185872	7.8457718	0	0.48250595	5.523562	110	1.7781621	1.4459192	-1.4459192	0.082966357	0.32076102	25.592316	60.896519	33.834076	0	0	0	0	100.97842	36.764713	0	17.742489	0	0	5.0075121	0.98216802	0.57152408	0.017832002	0.017832002	0.42847592	0	275.80853	160.49313	5.0075121	5.0075121	120.32291	0	1.446	-1.4450001	1.446	-1.4450001	0.082987554	0.32110727	0.98216802	0.57152408	0.017832002	0.017832002	0.42847592	0	275.80853	160.49313	5.0075121	5.0075121	120.32291	0	0.082987554	0.32110727	15.879017	7.0507812	3.5045972	10.459633	4.537497	2.2151098	2.2600265	44.385895	20.890104	8.3350182	1	0	0	0	14	17.742489	0	0	0	212.20998	38.841591	0	4.5413241	0	0	0	47.661102	28.166433	19.014692	4.4107962	141.14548	0	66.652031	7.8992	19.014692	31.059357	0	49.178978	0	141.14548	0	66.652031	50.07	0.70575559	280.81604	392.94479	3.0409999	3.3409715	-145.48792	-988.53229	58.58215	-8.9452801	8.9452801	-0.37105	25.093985	2.3367691	-2.6384394	18.459534	0.011912447	-4.3291955	0.20404814	3.4859259	0.10482661	0.59579569	21.097973	3.6610584	-145.7961	-985.3252	25.4617	-9.0693703	9.0693703	-0.53209001	1.1459291	2978.9529	3.2774711	3.392108	-134.86595	-971.1546	41.232498	-9.0890903	9.0890903	-0.56383997	537.42682	308.8176	228.60922	526.08942	11.3374	446.55026	330.34033	80.208382	116.20992	0.57462263	0.4253774	0.97890431	0.02109571	0.8309043	0.61467034	317.09113	0.98259825	0.22047496	2.7661269	2.299063	1.2988282	282.23438
0	O=C1[nH0+]2ccccc2Cc2cc(C)cc(C)c12	86.5	8	0.5	1	4	2.6874769	7.9063091	458	30	12	31	41.673759	1.3443148	14	2	0.060606062	12	33	1	2	0.060606062	20	0	10.02667	9.1712084	5.810019	4.9004827	0	224.28299	17	0	15	0	0	0	1	1	0	0	19	11.991199	10.413849	8.1647034	6.5124388	1	0.56150466	5.2479277	94	1.8114474	1.5613036	-0.56130362	0.32249394	0.3105846	56.391323	21.326929	29.919392	0	0	0	12.949531	68.630783	36.764713	0	0	0	0	0	0.94269681	0.46638751	0	0.057303205	0.53361249	0.057303205	213.03314	105.39549	0	12.949531	120.58717	12.949531	1.564	-0.56099999	1.564	-0.56099999	0.32225063	0.31016043	0.94269681	0.46638751	0	0.057303205	0.53361249	0.057303205	213.03314	105.39549	0	12.949531	120.58717	12.949531	0.32225063	0.31016043	12.055402	4.5918369	2.0618014	8.3158751	3.0863533	1.3572525	1.5097488	37.6371	18.242899	6.8481197	1	0	1	0	13	13.566921	0	0	0	182.80153	19.649082	0	2.18361	1.8990928	5.2587838	0	0	39.361263	18.868406	0	105.43027	0	66.652031	6.50875	25.761309	0	0	15.499047	0	124.29868	5.2587838	66.652031	20.950001	0.68953323	225.98267	325.26785	3.369	6.6087184	-114.18668	-725.80176	169.47914	-12.83655	12.83655	-5.4837699	60.124821	4.3120961	7.4041867	50.828278	0.004294365	-41.386139	0.78004473	4.5810928	0.27475518	-0.38098487	43.424091	6.8906631	-114.37858	-720.20764	167.45377	-12.8251	12.8251	-5.5959702	1.1404589	2052.752	3.0253112	6.5701952	-105.88895	-709.56604	157.66698	-12.94579	12.94579	-5.7143698	441.76074	302.45343	139.30734	430.67163	11.089127	473.03714	78.151413	163.14609	394.88574	0.68465436	0.31534564	0.97489786	0.025102109	1.0707994	0.17690891	245.58176	0.94596756	0.016760146	3.0563033	1.8579344	0.39567202	237.09375
0	O=C1OC2(OC1c1ccccc1)CCCCC2	86.5	9	0.44444445	0.80000001	5	2.8772273	7.8782005	497	25	6	33	44.40715	1.3456712	16	1	0.028571429	6	35	1	1	0.028571429	28	0	9.7243805	8.4996357	6.2473397	5.1951408	1	232.27899	17	0	14	0	0	0	0	3	0	0	19	11.717332	9.3031187	8.2912235	6.1902699	0	0.56150466	5.2479277	92	1.6612802	1.3256775	-1.3256775	0.22506839	0.24909624	60.056488	25.592316	0	6.013473	0	14.708499	0	19.611166	69.97583	0	0	0	16.070677	2.503756	0.84485811	0.5041734	0.086581096	0.15514189	0.4958266	0.068560801	181.24927	108.16143	18.574432	33.282932	106.37077	14.708499	1.329	-1.326	1.329	-1.326	0.22422874	0.24886878	0.84485811	0.5041734	0.086581096	0.15514189	0.4958266	0.068560801	181.24927	108.16143	18.574432	33.282932	106.37077	14.708499	0.22422874	0.24886878	12.055402	4.9382715	2.4197531	9.8168802	3.9656992	1.9217144	2.2900467	37.714687	22.281313	6.4720068	2	0	0	0	13	16.070677	0	0	0	169.86055	17.212255	0	3.0569999	0	7.7454643	45.861992	0	3.185575	0	0	88.215919	100.81068	0	6.2287002	45.861992	0	0	9.6542244	0	182.55795	7.7454643	0	35.529999	0.72811806	214.53221	319.01282	4.1929998	3.0478122	-128.98576	-817.96075	-110.34458	-9.7319002	9.7319002	0.10801	29.175587	2.3074646	0.46655202	23.171164	0.030107589	-0.81999308	0.18677364	2.5496917	0.34122309	0.93038547	22.704613	2.7158635	-129.3726	-809.72174	-107.32028	-9.62502	9.62502	-0.13021	0.4580645	2129.2637	3.0276785	2.8362315	-120.84426	-804.43927	-107.94081	-9.8090096	9.8090096	-0.00441	445.77084	293.02338	152.74748	388.30569	57.465145	389.42807	202.54315	140.27589	186.88492	0.65734082	0.34265918	0.87108815	0.12891185	0.87360597	0.45436609	257.67044	1.0010678	0.10259768	3.0222664	1.4311783	0.96805829	232.03125
0	O=C(C=C(C)c1ccc(OC)cc1)c1ccc(OC)cc1	86.5	14	0.5	1	7	3.4700215	8.4490957	1064	30	12	39	51.258499	1.3143204	18	8	0.2	12	40	2	9	0.22499999	26	0	12.420897	11.196153	6.6489539	5.2200847	0	282.33899	21	0	18	0	0	0	0	3	0	0	22	15.242276	12.828063	10.134561	7.3264999	0	0.46827638	5.4594316	102	1.7173237	1.4196321	-1.4196321	0.13125136	0.2450719	65.000015	80.897827	0	8.458519	0	0	0	108.94908	24.509808	0	0	0	13.566921	5.0075121	0.93937641	0.49620903	0.06062356	0.06062356	0.50379097	0	287.81525	152.03333	18.574432	18.574432	154.35635	0	1.42	-1.421	1.42	-1.421	0.13098592	0.24489796	0.93937641	0.49620903	0.06062356	0.06062356	0.50379097	0	287.81525	152.03333	18.574432	18.574432	154.35635	0	0.13098592	0.24489796	17.355371	8.5850182	5	12.470724	6.0578203	3.4790728	3.5974002	46.088272	24.467726	8.4159994	1	0	0	0	15	13.566921	0	0	0	249.62738	30.38307	0	3.99	21.999775	5.6876111	0	0	30.233366	70.767738	0	161.97423	0	43.81287	8.3969498	23.862217	21.999775	0	16.858006	3.185575	158.78867	5.6876111	104.09375	35.529999	0.69367558	306.38968	407.0188	4.0209999	1.3997593	-152.29462	-970.46692	-48.07975	-8.9455204	8.9455204	-0.38969001	81.434937	16.659231	-0.7524451	49.872654	0.073831968	-4.0872121	1.5556883	3.9186177	0.11540794	9.3549109	50.625099	1.268472	-152.67735	-961.23016	-48.432072	-8.8336	8.8336	-0.43380001	0.29718253	5648.1572	4.472681	1.3871661	-142.64597	-954.94299	-51.088211	-9.0566797	9.0566797	-0.45346001	556.07184	374.40182	181.66998	517.55847	38.513348	531.65057	258.15305	192.73186	273.49756	0.67329764	0.32670239	0.93074036	0.069259666	0.95608264	0.46424407	325.37585	0.96294671	0.029857658	4.587934	1.6050348	0.79276603	293.20312
0	N#CC(=Nc1ccccc1)C#N	86.5	7	0.42857143	0.75	4	2.6552029	6.8411775	214	13	6	17	24.593016	1.446648	5	3	0.17647059	6	17	1	4	0.23529412	8	2	6.2283921	4.8867512	3.3051107	2.4106836	0	155.16	12	0	9	0	0	0	3	0	0	0	12	8.8115549	6.1044478	5.8637033	3.6329932	0	0.65002245	4.5849624	52	2.2163363	0.85732901	-0.85732901	0.2533268	0.26433659	0	28.026482	40.59901	0	6.6995511	0	0	24.509808	36.764713	0	35.484978	5.6825762	0	0	0.93034637	0.57627124	0.031966407	0.069653645	0.42372879	0.037687235	165.38499	102.44208	5.6825762	12.382127	75.325043	6.6995511	0.85699999	-0.85900003	0.85699999	-0.85900003	0.25320888	0.26426077	0.93034637	0.57627124	0.031966407	0.069653645	0.42372879	0.037687235	165.38499	102.44208	5.6825762	12.382127	75.325043	6.6995511	0.25320888	0.26426077	10.083333	5.6122451	3.515625	5.5528107	2.8965304	1.7226435	1.3403237	22.473965	8.1060352	4.6377802	3	0	0	0	7	41.167557	0	0	0	119.64149	13.399102	0	1.806268	0	2.7567475	0	95.322205	0	16.78553	0	88.215919	0	2.7567475	4.4762998	0	78.904243	0	33.203491	2.7567475	88.215919	2.7567475	0	59.939999	0.72636628	177.76712	213.61122	0.52600002	3.1463161	-79.74073	-366.42581	123.79662	-9.8914099	9.8914099	-1.0996	30.003231	6.580214	1.2838726	18.656458	0.010763982	-1.0937296	-0.068088897	1.1854162	0.11363972	3.6384676	17.372585	2.8900676	-79.769142	-366.38675	113.0203	-9.6941795	9.6941795	-1.0634201	0.41982189	1049.8121	2.6011531	3.4190915	-70.538292	-352.67441	122.49185	-9.9541702	9.9541702	-1.29106	356.80688	170.4498	186.35709	342.53696	14.269925	146.07549	160.08073	15.907284	14.005257	0.47770885	0.52229118	0.96000659	0.039993413	0.40939647	0.44864812	182.48482	0.98602319	0.12568887	2.3405516	1.1963831	0.82978702	157.35938
0	O=C(OCCCC)C1=C(NC(C)=C(C(=O)OCCCC)C1c1occc1)C	87	14	0.5	1	7	3.3746986	9.2506533	1803	41	5	56	80.482117	1.4371808	29	15	0.2631579	5	57	4	15	0.2631579	48	0	16.593283	14.052042	9.5692539	7.2355809	0	375.465	27	0	21	0	0	0	1	5	0	0	28	19.81119	14.982763	13.006437	8.3104954	0	0.39086518	5.8073549	130	2.1855254	2.2715881	-2.2715881	0.12854514	0.20551775	102.97221	78.416862	21.342918	0	0	29.416998	0	79.407791	54.89798	0	0	0	27.270733	7.5112681	0.83999723	0.42141646	0.086686976	0.16000278	0.57858354	0.073315814	337.03775	169.08777	34.782001	64.198997	232.14899	29.416998	2.2739999	-2.2720001	2.2739999	-2.2720001	0.12840809	0.20554577	0.83999723	0.42141646	0.086686976	0.16000278	0.57858354	0.073315814	337.03775	169.08777	34.782001	64.198997	232.14899	29.416998	0.12840809	0.20554577	23.280613	11.869978	6.237401	18.801125	9.5024137	4.9608755	6.6168914	61.406998	40.027004	10.513651	2	0	0	1	16	27.133842	0	0	5.6825762	285.2858	58.785889	0	4.2010002	18.01075	15.490929	69.724205	41.852516	5.4488211	21.391991	4.4107962	55.192799	75.473625	133.30406	10.17187	79.231552	0	18.01075	21.744263	0	130.66643	57.343445	133.30406	77.769997	0.71362352	401.23676	526.13879	4.0669999	4.5477872	-212.35039	-1706.1262	-171.64999	-8.6514502	8.6514502	-0.14663	34.725159	12.637516	-3.6083214	27.655544	0.035907581	-2.7455838	-0.25347191	3.4870005	1.5406693	-8.8373384	31.263866	3.9874375	-213.09464	-1687.7341	-171.48141	-8.8045902	8.8045902	-0.25279	0.34608805	6408.6284	4.1314054	4.1188869	-197.99547	-1681.3015	-176.74367	-8.63943	8.63943	-0.19948	686.68433	506.85101	179.83336	631.45197	55.232403	1152.5792	408.58139	327.01764	743.9978	0.73811352	0.26188648	0.91956651	0.080433466	1.6784701	0.59500611	439.67456	0.99218625	0.12135451	4.1571298	2.1870136	1.4481767	378.42188
0	[nH0]1c(C)cc2ccccc2c1c1ccccc1	87	8	0.5	1	4	2.7475598	7.9017339	480	26	16	30	35.101002	1.1700333	13	2	0.0625	17	32	0	2	0.0625	15	0	9.7207165	9.2735023	5.7625976	5.3153839	0	219.28699	17	0	16	0	0	0	1	0	0	0	19	11.664926	10.957819	8.3433371	7.5268402	0	0.56150466	5.2479277	90	1.7221422	0.8378734	-0.8378734	0.094212659	0.29986906	23.912788	49.353413	0	0	0	0	0	33.211121	110.29414	0	0	0	5.6825762	0	0.97445506	0.67064565	0.025544945	0.025544945	0.32935435	0	216.77145	149.18784	5.6825762	5.6825762	73.266197	0	0.83700001	-0.838	0.83700001	-0.838	0.094384708	0.29952267	0.97445506	0.67064565	0.025544945	0.025544945	0.32935435	0	216.77145	149.18784	5.6825762	5.6825762	73.266197	0	0.094384708	0.29952267	12.055402	5.3254437	2.5599999	7.9409904	3.406234	1.5991392	1.5911101	37.92831	15.531691	7.1223993	1	0	0	0	14	5.6825762	0	0	0	194.11902	13.399102	0	4.2102199	0	16.78553	0	0	2.7567475	0	0	187.5201	0	33.326015	7.1915998	0	16.78553	0	2.7567475	11.088251	176.43184	0	33.326015	12.89	0.66206914	222.45403	331.21466	4.2818999	1.6295564	-105.51384	-668.78125	74.677399	-8.7976503	8.7976503	-0.53737003	55.844475	1.6971678	0.15821418	41.364243	0.000295454	-0.46256617	-0.39049879	5.1949358	0.082897983	7.9783325	41.206028	1.9288012	-105.61342	-665.4873	61.926201	-8.7749996	8.7749996	-0.62142003	0.25853306	1988.5323	3.0113406	1.711733	-97.883499	-654.44958	65.264236	-8.9838104	8.9838104	-0.66562998	457.99393	265.89865	192.09525	451.21078	6.7831373	222.55717	160.97581	73.803413	61.581364	0.58057249	0.41942751	0.98518944	0.014810541	0.48593917	0.35148025	257.16946	0.91031766	0.11434975	2.7511106	2.0323911	0.9303056	240.89062
0	O=C(OCC)c1[nH0][nH0](C)c(C)c1	87	7	0.42857143	0.75	4	2.596791	6.8450351	204	14	5	24	39.01955	1.6258146	12	6	0.25	5	24	1	6	0.25	18	0	7.4953809	5.7844572	3.8258076	2.034457	0	168.196	12	0	8	0	0	0	2	2	0	0	12	9.1378279	6.1462646	5.6470656	2.4342871	0	0.65002245	4.5849624	56	2.374243	1.0763202	-1.0763202	0.29175907	0.28850162	68.326714	27.747452	0	6.6995511	0	0	14.708499	49.750259	0	0	9.4210396	0	13.566921	2.503756	0.84029418	0.39041272	0.08338692	0.15970583	0.60958725	0.076318905	161.94502	75.241974	16.070677	30.779177	117.48222	14.708499	1.074	-1.077	1.074	-1.077	0.29236498	0.2887651	0.84029418	0.39041272	0.08338692	0.15970583	0.60958725	0.076318905	161.94502	75.241974	16.070677	30.779177	117.48222	14.708499	0.29236498	0.2887651	10.083333	4.296875	2.4930749	7.5724158	3.133575	1.7763805	1.9773943	25.885515	17.972485	4.6079073	2	0	0	0	5	22.987961	0	0	0	130.58333	30.611359	0	1.26442	0	26.185041	10.999887	20.926258	29.375711	0	0	17.643185	0	99.549217	4.4182501	34.862103	18.439579	0	5.513495	0	17.643185	28.671722	99.549217	44.119999	0.73797792	192.7242	227.91467	0.42199999	4.3802433	-97.251938	-489.22885	-23.75601	-9.6809397	9.6809397	0.26828	11.499856	3.2382622	0.81649184	10.055279	0.001002097	-0.97800857	0.20845969	0.86551982	0.31219673	-2.8686662	9.2387867	3.9171553	-97.633064	-487.2579	-54.598839	-9.8116302	9.8116302	0.16241001	0.51463795	1281.5873	2.7603633	4.4825735	-88.639503	-476.19946	-48.177059	-9.7822199	9.7822199	-0.00882	390.20035	283.73621	106.46414	349.53287	40.66748	304.73267	114.66188	177.27205	190.07079	0.72715515	0.27284482	0.89577794	0.10422205	0.78096467	0.29385388	205.92953	0.99423146	0.050002836	3.1370518	1.2875031	0.70148599	169.17188
0	O=C(OCC)C1=NNC(C)=C1	87	7	0.42857143	0.75	4	2.5412788	6.5809832	163	11	0	20	34.257751	1.7128876	9	5	0.25	0	20	3	5	0.25	17	0	6.4953809	4.7844572	3.3785942	2.034457	0	153.161	11	0	7	0	0	0	2	2	0	0	11	8.2675848	5.1462646	5.236382	2.4342871	0	0.68403846	4.4594316	50	2.2769687	1.1333247	-1.1333247	0.27681014	0.27399716	25.592316	27.747452	6.6995511	15.318564	0	0	14.708499	49.750259	0	0	9.4210396	0	17.442276	2.503756	0.79516625	0.46764153	0.11789569	0.20483373	0.53235847	0.086938031	134.52917	79.117332	19.946032	34.65453	90.066383	14.708499	1.026	-1.027	1.026	-1.027	0.30604288	0.30282375	0.81807244	0.46764153	0.094989501	0.18192753	0.53235847	0.086938031	138.40454	79.117332	16.070677	30.779177	90.066383	14.708499	0.30604288	0.30282375	9.090909	4.1326532	2.5	6.6297121	2.9070535	1.7022291	1.7520844	22.125137	14.032863	4.0410204	3	0	0	0	5	32.409	0	0	0	103.38342	23.911806	0	1.45109	0	7.7454643	34.862103	24.908228	0	36.082764	0	17.643185	0	66.652031	3.8489001	34.862103	33.326015	3.9819686	2.7567475	0	17.643185	28.671722	66.652031	38.66	0.76370537	169.18372	201.86972	1.624	4.5882277	-89.853569	-412.60211	8.93503	-10.91112	9.9632101	-6.28297	23.640926	19.375923	0.76666778	5.4132962	0.048747886	-0.85667729	-0.72909391	0.5999518	1.0004526	-1.0678998	4.6466284	4.4175801	-90.184875	-411.18994	-23.42115	-10.89149	10.23488	-6.45894	0.61906737	1008.4946	2.5660357	4.4770069	-81.423546	-400.32376	-7.4465599	-10.5429	9.9570503	-6.3488202	356.40262	207.43121	148.97141	313.91629	42.486313	203.49002	146.28992	58.459805	57.200096	0.58201373	0.41798627	0.88079125	0.11920875	0.57095546	0.41046253	182.2574	1.0372808	0.054501418	2.9255877	1.0660911	0.68299419	147.65625
0	P(CC1OC(OC1CP(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1	87	13	0.46153846	0.85714287	7	3.5415688	10.017367	3579	53	24	67	88.847893	1.326088	32	10	0.14084508	24	71	0	10	0.14084508	47	0	22.115698	18.615919	15.252865	9.7925644	1	498.543	35	0	31	0	0	0	0	2	2	0	39	24.089365	21.520451	17.089249	13.415816	0	0.34185782	6.2854023	186	1.3191332	2.2639265	-2.2639265	0.07301899	0.15189789	42.653858	103.64835	0	21.584024	0	0	0	57.939007	260.01428	0	0	0	0	5.0075121	0.98979825	0.65796632	0.010201777	0.010201777	0.34203371	0	485.83954	322.96082	5.0075121	5.0075121	167.88623	0	2.2709999	-2.266	2.2709999	-2.266	0.072655216	0.15180935	0.98979825	0.65796632	0.010201777	0.010201777	0.34203371	0	485.83954	322.96082	5.0075121	5.0075121	167.88623	0	0.072655216	0.15180935	26.60092	12.697531	7.1053061	22.151533	10.513906	5.8592892	6.6542606	84.761375	50.034622	15.40273	2	0	0	0	33	5.0075121	0	0	0	463.06207	0	0	5.7722998	1.4256408	0	34.937073	32.07848	0	0	0	352.86368	0	113.94919	15.1703	21.999775	0	0	12.937299	1.4256408	352.86368	32.07848	113.94919	45.639999	0.70225322	490.84705	709.91913	6.6209998	1.2277076	-229.92572	-2245.7878	59.05587	-8.3519297	8.3519297	0.23853999	108.17423	13.186992	-1.4819399	64.330101	0.034063712	3.1448936	0.21862759	8.2309427	0.22902812	22.173506	65.812042	1.6507386	-232.98537	-2206.2942	-20.008789	-9.0863504	9.0863504	-0.027969999	0.30338261	10674.277	4.6271963	0.62109417	-216.51849	-2175.3167	40.775631	-8.7072697	8.7072697	0.044059999	779.54675	484.58649	294.96027	777.23486	2.3118856	1100.496	668.38	189.62621	432.11594	0.62162596	0.37837407	0.99703431	0.002965679	1.4117125	0.85739565	542.60638	0.97663766	0.23348214	4.0097852	2.154882	1.9375279	510.46875
0	O=C1OC(NC1=CC(C)C)c1ccccc1	87	9	0.44444445	0.80000001	5	2.945709	7.6859541	454	20	6	31	44.87101	1.4474519	15	4	0.125	6	32	2	5	0.15625	24	0	9.4352989	8.1188021	5.4086933	4.2260675	0	217.26799	16	0	13	0	0	0	1	2	0	0	17	11.543606	9.1293917	7.6647038	5.4543605	0	0.56510133	5.0874629	80	1.8543772	1.2985806	-1.2985806	0.23576292	0.22070974	29.857702	36.557255	18.014954	0	0	0	14.708499	2.2085397	111.02478	0	0	0	16.207567	0	0.86474687	0.56628442	0.070905671	0.13525315	0.43371561	0.064347468	197.66322	129.44089	16.207567	30.916067	99.138405	14.708499	1.302	-1.3	1.302	-1.3	0.23502304	0.22076923	0.86474687	0.56628442	0.070905671	0.13525315	0.43371561	0.064347468	197.66322	129.44089	16.207567	30.916067	99.138405	14.708499	0.23502304	0.22076923	12.456747	5.5576558	3.25	9.4653683	4.1386857	2.3836906	2.4483864	35.585896	19.932104	6.3185143	1	0	0	1	11	13.566921	0	0	5.6825762	171.03447	23.911806	0	2.467	18.01075	7.7454643	34.862103	0	7.5963712	2.7567475	0	105.85911	6.0398216	66.652031	6.1442699	34.862103	0	22.421547	11.982144	0	105.85911	7.7454643	66.652031	38.330002	0.70494926	228.5793	308.20374	3.0339999	4.0878239	-117.86602	-699.29211	-37.196678	-9.4826298	9.4826298	-0.11307	38.638245	15.419591	1.3712204	23.435324	0.007387266	-2.3038068	0.22266607	2.6758714	0.21969923	-3.1225963	22.064104	4.081284	-118.19694	-696.3974	-46.064381	-9.5982399	9.5982399	-0.27340999	0.6968627	2306.782	3.2584076	3.8580182	-109.31521	-685.78076	-50.681709	-9.3853197	9.3853197	-0.23089001	458.79538	287.06	171.73538	403.95544	54.839928	373.75211	223.256	115.32461	150.49611	0.62568194	0.37431803	0.88046974	0.11953025	0.8146379	0.48661345	257.93188	0.96987873	0.091404289	3.4333897	1.2663794	1.0380216	224.01562
0	BrC(C(=O)NC1CCCCC1)(C(F)(F)F)C(F)(F)F	87	8	0.5	1	4	2.868139	8.228075	660	33	0	31	61.831478	1.9945638	12	5	0.16129032	0	31	1	5	0.16129032	30	0	11.25288	6.112884	6.4251699	3.5664966	1	356.104	19	1	10	0	6	0	1	1	0	0	19	14.897341	6.1902347	8.4990187	3.6051717	0	0.48546076	5.2479277	98	2.8646498	1.9080384	-1.9080384	0.22109653	0.18426563	45.79982	4.2653861	0	8.6190128	0	12.949531	18.091003	17.402626	69.72879	0	71.451813	0	13.566921	0.13689101	0.82922775	0.65755451	0.052302271	0.17077225	0.34244549	0.11846999	217.26746	172.28705	13.703812	44.744347	89.724754	31.040535	1.91	-1.908	1.91	-1.908	0.22094241	0.18448637	0.82922775	0.65755451	0.052302271	0.17077225	0.34244549	0.11846999	217.26746	172.28705	13.703812	44.744347	89.724754	31.040535	0.22094241	0.18448637	17.052631	5.7800002	3.5555556	17.408211	5.9075375	3.6373651	5.4126134	33.895515	23.244484	5.9775534	1	0	0	1	16	13.566921	0	0	5.6825762	218.9097	12.949531	0	3.6935999	18.01075	20.777815	27.844185	0	0	0	0	0	94.342026	135.71477	5.8783698	23.862217	89.760681	33.529781	3.9819686	0	94.342026	5.2587838	45.954094	29.1	1.1502113	262.01181	309.59875	3.86852	4.7168393	-227.20679	-1243.4084	-352.1702	-10.57886	10.57886	-1.37527	19.312038	5.6377659	-5.5990872	13.078369	0.013861259	-3.324774	0.11389689	1.3138176	1.0430546	-0.84567273	18.677456	4.721005	-225.65717	-1231.455	-320.60184	-11.06496	11.06496	-1.8539701	0.56136316	3305.4194	3.0466661	4.3609967	-209.19785	-1199.8313	-361.52002	-10.21789	10.21789	-2.1298499	447.05627	186.20909	260.84717	422.27991	24.776358	355.65936	497.69641	74.638084	142.03705	0.41652271	0.58347726	0.94457889	0.055421118	0.79555839	1.1132747	269.28879	1.5127211	0.092634827	2.9608364	1.3024684	0.90115923	235.40625
0	O=C(c1ccccc1)C(=O)c1ccc2ccccc2c1	87	11	0.45454547	0.83333331	6	3.1865485	8.3366203	830	31	16	32	39.921799	1.2475562	12	3	0.088235296	17	34	2	3	0.088235296	15	0	10.744699	9.9282036	6.384316	5.9760675	1	260.29199	20	0	18	0	0	0	0	2	0	0	22	13.949383	11.949383	9.7540197	8.5993195	0	0.49991596	5.4594316	104	1.55533	1.2639788	-1.2639788	0.18428054	0.22404349	4.4170794	51.184631	0	0	16.917038	0	0	16.671984	134.80394	0	0	0	27.133842	0	0.8245883	0.71122855	0.10804763	0.1754117	0.28877148	0.067364067	207.07764	178.60977	27.133842	44.05088	72.518753	16.917038	1.263	-1.263	1.263	-1.263	0.1844814	0.22406967	0.8245883	0.71122855	0.10804763	0.1754117	0.28877148	0.067364067	207.07764	178.60977	27.133842	44.05088	72.518753	16.917038	0.1844814	0.22406967	14.917356	6.8400002	3.4425001	9.5310955	4.2559366	2.1005864	2.028187	41.285515	15.034484	7.9561672	2	0	0	0	16	27.133842	0	0	0	198.53609	16.917038	0	3.9054	0	11.375222	0	0	54.095581	0	0	216.86414	0	0	7.9050999	47.724434	0	0	6.37115	5.1459289	211.71822	11.375222	0	34.139999	0.70909363	251.12852	367.07706	4.2350001	3.7360361	-134.80594	-843.508	13.79299	-9.0299797	9.0299797	-0.90832001	63.361542	4.1091046	3.052495	51.114037	0.036148399	-2.0610235	0.94392657	4.3293962	0.68032956	2.8289282	48.061543	3.7022462	-134.98541	-836.49713	10.19213	-8.8941402	8.8941402	-0.89758998	0.52071333	3540.562	3.6881256	3.4665864	-125.88947	-827.08972	6.4406199	-9.1210403	9.1210403	-0.94977999	484.20309	232.49698	251.70612	424.22418	59.978909	293.64368	317.90485	19.209148	24.261154	0.48016417	0.51983583	0.87612861	0.12387139	0.60644734	0.65655267	280.5293	1.0016046	0.072146773	3.7735326	1.3918123	1.0135766	259.875
0	O=C1Cc2cc(OC)c(C)cc21	87.5	7	0.42857143	0.75	4	2.4511197	6.8609343	188	16	6	22	29.668934	1.3485879	10	3	0.13043478	6	23	1	3	0.13043478	16	0	7.1783037	6.3618073	3.928304	3.1118073	0	162.188	12	0	10	0	0	0	0	2	0	0	13	8.7151785	7.0080719	5.7195454	4.0268402	0	0.68129086	4.7004399	64	1.9827642	0.79619414	-0.79619414	0.21066813	0.436629	57.23444	29.78545	0	8.458519	0	0	0	47.674564	0	0	0	0	13.566921	2.503756	0.89906853	0.40035033	0.10093147	0.10093147	0.59964967	0	143.15297	63.745243	16.070677	16.070677	95.478409	0	0.79699999	-0.79699999	0.79699999	-0.79699999	0.21079047	0.4366374	0.89906853	0.40035033	0.10093147	0.10093147	0.59964967	0	143.15297	63.745243	16.070677	16.070677	95.478409	0	0.21079047	0.4366374	8.5917158	3.0470915	1.3313609	6.3585672	2.1864231	0.93219805	1.1585431	25.871929	13.80607	4.6446576	1	0	0	0	8	13.566921	0	0	0	119.11798	19.420795	0	1.74239	10.999887	5.6876111	0	0	33.418941	54.252274	0	35.286369	0	38.569443	4.57655	23.862217	10.999887	0	14.800153	0	54.154774	5.6876111	68.709885	26.299999	0.7223419	159.22365	224.53079	1.865	3.8237505	-89.182243	-444.89932	-9.5195503	-9.0670605	9.0670605	-0.30976	46.931389	24.309706	-0.37647563	21.841311	0.0000345	-3.2627428	-2.5901017	3.7671607	0.014625933	-0.3967202	22.217787	3.6171336	-89.46096	-442.73688	-31.26358	-9.0770597	9.0770597	-0.44865	0.6456157	1051.7593	2.54653	3.4726813	-83.459099	-435.93054	-23.93931	-9.1607599	9.1607599	-0.34614	361.54184	257.72931	103.81253	321.66907	39.872768	205.41026	82.738586	153.91678	122.67167	0.71286166	0.28713837	0.88971466	0.11028535	0.5681507	0.22884928	188.15984	0.95871729	0.042503048	2.2723343	1.7808408	0.46847054	169.17188
0	O=C1OCc2c1c(C)ccc2C	87.5	5	0.40000001	0.66666669	3	2.1544609	6.9005852	172	18	6	22	29.668934	1.3485879	10	2	0.086956523	6	23	1	2	0.086956523	16	0	7.1783037	6.3618073	3.9611604	3.2642369	0	162.188	12	0	10	0	0	0	0	2	0	0	13	8.7151785	7.0080719	5.6983771	4.2127786	0	0.68129086	4.7004399	64	2.1636212	0.84708714	-0.84708714	0.34791696	0.36203608	25.592316	34.221378	0	0	0	14.708499	0	44.120975	24.509808	0	0	0	13.566921	2.503756	0.80669218	0.53196532	0.10093147	0.19330782	0.46803468	0.092376344	128.44447	84.701462	16.070677	30.779177	74.522194	14.708499	0.84899998	-0.84600002	0.84899998	-0.84600002	0.3474676	0.36288416	0.80669218	0.53196532	0.10093147	0.19330782	0.46803468	0.092376344	128.44447	84.701462	16.070677	30.779177	74.522194	14.708499	0.3474676	0.36288416	8.5917158	3.0470915	1.3313609	6.3585672	2.1864231	0.93219805	1.1585431	25.871929	13.80607	4.6375518	1	0	0	0	9	13.566921	0	0	0	121.32652	17.212255	0	2.2402401	0	7.7454643	10.999887	0	36.604515	0	0	35.286369	0	87.578285	4.5240502	34.862103	0	0	12.7423	0	56.212627	7.7454643	66.652031	26.299999	0.7223419	159.22365	224.53079	2.257	5.0723095	-89.276703	-455.53625	-59.75647	-9.6543598	9.6543598	-0.54969001	32.223789	11.687866	0.74170679	19.388531	0.000116419	-2.4317648	0.086085372	1.6868824	1.636798	-0.62569296	18.646824	4.8811793	-89.527916	-453.89569	-66.871063	-9.8160896	9.8160896	-0.75897002	0.76996559	882.36145	2.3324585	4.6298013	-83.542412	-446.69403	-68.245781	-9.6938105	9.6938105	-0.59267002	348.54935	217.11374	131.43562	282.82019	65.729172	184.32956	111.19453	85.678108	73.135025	0.62290668	0.37709329	0.8114208	0.18857923	0.52884781	0.31902093	183.85934	0.98323691	0.04503721	2.200223	1.6539755	0.46693072	164.95312
0	Brc1cc(Br)c(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1	87.5	8	0.5	1	4	2.892611	8.67733	954	33	16	36	56.572575	1.5714605	14	6	0.15789473	16	38	0	6	0.15789473	22	0	15.233084	10.041451	8.3461571	5.342093	0	426.104	22	2	17	0	0	0	0	3	0	0	24	15.853006	11.438793	10.452397	7.0873537	0	0.46637034	5.5849624	118	1.8114964	1.5489891	-1.5489891	0.14033027	0.29941714	32.305271	38.316223	33.834076	0	10.324173	0	0	154.64963	43.624847	0	0	0	0	12.775052	0.92910635	0.64773041	0.039207812	0.070893645	0.35226959	0.031685837	302.73004	211.04953	12.775052	23.099226	114.77975	10.324173	1.548	-1.548	1.548	-1.548	0.14018089	0.2997416	0.92910635	0.64773041	0.039207812	0.070893645	0.35226959	0.031685837	302.73004	211.04953	12.775052	23.099226	114.77975	10.324173	0.14018089	0.2997416	16.84375	6.8571429	3.5916824	15.458867	6.2664247	3.2720895	4.403265	47.761101	21.716898	9.3071175	1	0	0	1	14	0	0	0	0	249.83907	47.30011	13.566921	6.0468402	25.385227	0	0	0	24.980858	19.014692	4.4107962	111.96931	0	163.80365	9.2789803	19.014692	25.385227	0	34.635082	6.110209	105.85911	0	158.56021	46.509998	0.98177922	325.82928	434.01202	4.7410002	3.1646698	-174.93768	-1150.4337	-3.4404299	-9.0414696	9.0414696	-0.24405	26.991896	4.2948565	-8.132494	16.868315	0.015828386	-2.5725174	0.61565131	3.2371843	1.1662345	1.96006	25.000809	2.5471759	-174.82248	-1141.0435	-38.54932	-9.0360003	9.0360003	-0.49287999	0.53033364	5959.9673	3.7399356	2.8358006	-165.4622	-1137.281	-21.74118	-9.1103296	9.1103296	-0.25593999	594.33325	255.36203	338.97122	581.57922	12.754049	395.30042	524.72742	83.609184	129.42702	0.42966136	0.57033867	0.9785406	0.021459423	0.66511577	0.8828842	353.89618	1.3220214	0.30109209	2.589649	2.3739164	1.4209886	322.3125
0	O=C1OC(=CC1=Cc1oc(C)cc1)CC(C)C	87.5	10	0.5	1	5	3.0993981	7.8503747	561	19	5	33	44.40715	1.3456712	16	6	0.17647059	5	34	3	7	0.20588236	26	0	10.318603	9.0938578	5.7525072	4.7318864	0	232.27899	17	0	14	0	0	0	0	3	0	0	18	12.413849	9.9996357	8.0417137	5.8313704	0	0.54234898	5.1699252	86	1.7855282	1.2378337	-1.2378337	0.24127871	0.37206462	51.184631	27.728603	16.917038	0	0	14.708499	0	76.468605	37.495354	0	0	0	16.070677	2.503756	0.86307669	0.54525232	0.076413728	0.13692331	0.45474765	0.060509589	209.79424	132.53839	18.574432	33.282932	110.53877	14.708499	1.239	-1.2359999	1.239	-1.2359999	0.24132365	0.37297735	0.86307669	0.54525232	0.076413728	0.13692331	0.45474765	0.060509589	209.79424	132.53839	18.574432	33.282932	110.53877	14.708499	0.24132365	0.37297735	13.432098	5.7600002	3.7288942	10.037908	4.2190266	2.6878021	2.491188	37.714687	22.281313	6.6125565	1	0	0	0	10	13.566921	0	0	0	171.68491	45.091568	0	3.45822	0	7.7454643	34.862103	0	15.308438	17.93635	0	52.929554	36.511589	99.978043	6.5051999	44.36945	0	4.4107962	19.326645	0	71.797958	25.388649	99.978043	39.439999	0.71031767	243.07716	327.0072	3.1110001	3.1839809	-128.87859	-760.43225	-53.342651	-8.5934401	8.5934401	-1.04435	24.850792	20.622404	-3.7616329	7.328855	0.047393683	-4.1841865	-0.44029546	1.7361304	0.16522713	-4.443697	11.090488	3.1024148	-129.31912	-755.26923	-78.876503	-8.7521296	8.7521296	-1.05785	0.46218833	3155.7981	3.6859517	3.109956	-120.7776	-748.22156	-72.49099	-8.6907101	8.6907101	-1.08223	485.89474	312.29718	173.59756	429.06723	56.827534	386.93622	214.56659	138.69963	172.36963	0.642726	0.357274	0.88304561	0.11695441	0.79633754	0.44159067	273.74332	0.99925089	0.029923974	4.1599584	1.2285998	0.71961236	232.45312
0	Oc1ccccc1C(O)c1ccccc1	87.5	8	0.5	1	4	2.7514255	7.5171309	362	21	12	27	35.256695	1.3058035	12	4	0.14285715	12	28	0	4	0.14285715	16	0	8.1679296	7.2735028	4.7971897	4.3153839	0	200.237	15	0	13	0	0	0	0	2	0	0	16	10.673362	8.6733618	7.2876935	6.1329932	0	0.59002918	5	74	1.9088787	1.2582257	-1.2582257	0.17272437	0.30395493	2.2085397	51.112381	4.9049287	0	20.648346	0	0	14.463444	98.03923	0	0	0	0	15.535081	0.82512647	0.61880308	0.075080633	0.17487355	0.38119689	0.099792913	170.72852	128.03775	15.535081	36.183426	78.874191	20.648346	1.26	-1.257	1.26	-1.257	0.17222223	0.30389816	0.82512647	0.61880308	0.075080633	0.17487355	0.38119689	0.099792913	170.72852	128.03775	15.535081	36.183426	78.874191	20.648346	0.17222223	0.30389816	11.484375	5.3650794	2.7654321	8.1245642	3.6917632	1.8599182	1.9995978	32.485516	13.118484	5.9944448	2	0	0	2	12	0	0	0	0	155.15205	8.458519	27.133842	2.5694001	50.770454	0	0	0	6.37115	0	0	158.78867	6.4686494	5.2434282	5.87216	0	50.770454	0	18.083227	0	158.78867	0	0	40.459999	0.70180428	206.91194	285.31744	2.983	1.5336105	-107.10751	-613.77545	-41.285889	-9.0312004	9.0312004	0.27941999	41.206051	1.4680693	0.45486966	33.701366	0.004450967	-2.3909841	0.18973732	3.5984116	0.24052769	2.2440143	33.246498	1.4147598	-107.34763	-609.66583	-40.816238	-8.8430099	8.8430099	0.14202	0.31957403	1548.3456	2.7807491	1.5193057	-100.24767	-602.5484	-37.05003	-9.0851803	9.0851803	0.156	405.47025	239.09053	166.37971	333.80786	71.662376	301.25409	209.1393	72.710823	92.114777	0.58966231	0.41033766	0.82326108	0.17673893	0.74297458	0.51579446	230.63522	0.9786306	0.18319933	2.5871105	1.5022563	1.1073296	204.60938
0	O=C(Oc1ccccc1)CCC(=O)Oc1ccccc1	87.5	13	0.46153846	0.85714287	7	3.4882014	8.3013306	992	23	12	34	47.670769	1.4020814	14	7	0.2	12	35	2	7	0.2	21	0	10.820709	9.1877165	6.2532187	5.0284739	1	270.284	20	0	16	0	0	0	0	4	0	0	21	14.208896	10.794683	9.7371836	6.9494896	0	0.48464775	5.3923173	94	1.5599557	1.56925	-1.56925	0.17052756	0.17697145	34.464172	59.5709	0	0	0	29.416998	0	49.019615	73.529427	0	0	0	32.141354	0	0.7786805	0.55615526	0.11555716	0.22131951	0.44384474	0.10576234	216.58411	154.6904	32.141354	61.558353	123.45206	29.416998	1.5700001	-1.5700001	1.5700001	-1.5700001	0.17070064	0.17707007	0.7786805	0.55615526	0.11555716	0.22131951	0.44384474	0.10576234	216.58411	154.6904	32.141354	61.558353	123.45206	29.416998	0.17070064	0.17707007	16.371881	9.1065092	6.549346	11.472034	6.2503705	4.4273949	3.5852232	40.703102	21.052898	7.6429682	2	0	0	0	12	27.133842	0	0	0	189.70193	51.341549	0	2.9777999	21.999775	15.490929	47.724434	0	0	0	0	176.43184	37.736813	10.486856	7.3388	47.724434	21.999775	0	10.486856	0	214.16866	15.490929	0	52.599998	0.74001557	278.14246	365.24097	3.312	4.5881634	-152.71634	-950.00146	-96.92572	-9.5107203	9.5107203	-0.23902	58.415619	15.880162	-5.0772491	30.449005	0.16724081	-2.89293	-0.15570353	3.5020483	0.27237985	8.5728664	35.526253	4.0338893	-153.12299	-937.85938	-101.69511	-9.3448601	9.3448601	-0.36477	0.78207523	3773.8088	3.7366273	4.2917213	-142.45543	-933.33722	-103.93782	-9.60672	9.60672	-0.30116001	506.98853	282.80063	224.18793	427.23303	79.755516	443.99698	351.97504	58.612694	92.021927	0.55780476	0.44219524	0.84268773	0.15731227	0.87575346	0.69424653	297.62619	1.0316799	0.062246688	3.8208952	1.355109	0.95328605	261.98438
0	O=[N+]([O-])c1ccccc1C(C#N)C(=O)OC	87.5	7	0.42857143	0.75	4	2.6524751	7.7409215	419	24	6	24	42.81982	1.7841592	8	6	0.25	6	24	2	6	0.25	15	1	8.4141722	5.8867512	4.3222342	2.6933756	1	220.18399	16	0	10	0	0	0	2	4	0	0	16	12.129392	6.8449349	7.6125908	3.7247448	0	0.54356444	5	74	2.7356901	1.4592582	-1.4592582	0.19439583	0.21743804	37.25256	60.659168	0	0	0	21.408051	0	0	36.764713	0	17.742489	0	47.497971	2.503756	0.68096238	0.46691477	0.22339281	0.31903762	0.53308523	0.095644794	152.41893	104.50893	50.001724	71.409775	119.31978	21.408051	1.46	-1.457	1.46	-1.457	0.19452055	0.21757035	0.68096238	0.46691477	0.22339281	0.31903762	0.53308523	0.095644794	152.41893	104.50893	50.001724	71.409775	119.31978	21.408051	0.19452055	0.21757035	14.0625	6.6666665	3.495199	9.4519567	4.3491406	2.2292881	2.5692432	28.342344	13.535656	5.5576315	2	0	0	0	9	31.30941	0	0	0	127.63702	57.842854	0	1.374984	0	14.83108	34.862103	98.596107	3.185575	35.383869	4.4107962	70.572739	0	2.7567475	5.3466401	41.94772	31.059357	50.935009	24.198118	2.7567475	70.572739	7.7454643	35.383869	95.910004	0.83615291	223.8287	263.32983	1.2130001	8.0160179	-133.62843	-732.98395	-16.14942	-10.71789	10.71789	-1.2113	38.965752	6.6192231	-4.4175892	23.166859	0.13969392	-6.6511402	1.2152838	3.2047706	1.9754617	4.6199231	27.584448	7.9414878	-133.96338	-724.58264	-2.4093599	-10.56848	10.56848	-1.25462	1.6121659	1512.6567	2.621062	8.2253418	-121.53572	-712.68738	-20.656719	-10.81454	10.81454	-1.34551	402.11563	220.27927	181.83636	309.69461	92.421036	321.60773	264.93558	38.442905	56.67215	0.54780078	0.45219919	0.77016306	0.22983696	0.79978919	0.65885425	225.55444	1.1395581	0.33380345	2.2402029	1.4780624	1.2942935	193.21875
0	O=C1OC2(Cc3ccccc32)Cc2ccccc12	87.5	9	0.44444445	0.80000001	5	2.8567903	8.0528049	554	30	12	30	38.187168	1.2729056	12	0	0	12	33	1	0	0	20	0	9.8495121	9.0330153	6.1812863	5.5689139	0	236.26999	18	0	16	0	0	0	0	2	0	0	21	12.164926	10.457819	8.7844238	7.4452715	0	0.55642158	5.3923173	106	1.537881	1.105067	-1.105067	0.26687339	0.27092049	36.67271	34.123089	0	0	0	14.708499	0	18.880524	85.784325	0	0	0	16.070677	0	0.85076028	0.58541328	0.077922277	0.14923973	0.41458675	0.071317457	175.46065	120.73553	16.070677	30.779177	85.504295	14.708499	1.104	-1.103	1.104	-1.103	0.26721016	0.27107888	0.85076028	0.58541328	0.077922277	0.14923973	0.41458675	0.071317457	175.46065	120.73553	16.070677	30.779177	85.504295	14.708499	0.26721016	0.27107888	11.795918	4.25	1.7383431	8.3891258	2.9561381	1.1893193	1.3777453	37.765514	15.992484	6.9043832	1	0	0	0	15	13.566921	0	0	0	166.9191	17.212255	0	3.16254	0	7.7454643	10.999887	0	36.604515	37.736813	0	141.14548	0	0	6.7502499	34.862103	0	0	12.7423	0	178.88228	7.7454643	0	26.299999	0.72562581	206.23982	325.60858	3.6340001	4.9513273	-123.67871	-774.85736	17.207491	-9.5333996	9.5333996	-0.53789002	57.27906	12.727548	0.67373407	38.287983	0.027298696	-2.60677	-0.098957345	3.4476898	0.056747183	2.8874974	37.61425	4.7626863	-123.91875	-770.89563	-4.05867	-9.4357405	9.4357405	-0.65546	0.77061975	2288.2551	3.1120598	4.5937448	-115.61104	-760.53119	0.58982998	-9.61306	9.61306	-0.60873997	447.69406	255.62767	192.06639	390.93314	56.760925	282.21295	211.84923	63.561268	70.363708	0.5709874	0.4290126	0.8732149	0.12678507	0.63037008	0.47320092	250.19687	1.0276099	0.12692977	3.0991235	1.2184685	1.104131	229.92188
0	O=C1c2ccccc2CC(C(=O)OC)C1C(=O)OC	87.800003	8	0.375	0.60000002	5	2.7783473	8.2475834	636	33	6	33	48.249428	1.4621038	14	6	0.17647059	6	34	3	6	0.17647059	25	0	10.71245	8.6712084	5.875628	4.0385108	1	262.26099	19	0	14	0	0	0	0	5	0	0	20	13.991199	9.5769854	9.0957537	5.1329932	0	0.5023343	5.321928	96	2.2033796	1.737757	-1.737757	0.15731554	0.18315661	69.265396	42.653858	0	8.458519	0	29.416998	0	10.909853	49.019615	0	0	0	40.700764	5.0075121	0.70588994	0.41356421	0.17894462	0.29411006	0.58643579	0.11516544	180.30725	105.63774	45.708275	75.125275	149.79477	29.416998	1.738	-1.737	1.738	-1.737	0.1570771	0.18307427	0.70588994	0.41356421	0.17894462	0.29411006	0.58643579	0.11516544	180.30725	105.63774	45.708275	75.125275	149.79477	29.416998	0.1570771	0.18307427	15.39	6.6352043	3.0295858	11.532626	4.8856416	2.2002749	2.9654884	37.985104	22.010899	6.8640118	3	0	0	0	11	40.700764	0	0	0	159.1935	42.88303	0	1.00377	0	21.178539	69.724205	0	39.054958	89.636139	0	70.572739	0	0	6.5488501	93.586426	0	8.8215923	6.37115	0	89.441139	21.178539	70.767738	69.669998	0.78224623	255.43253	335.26654	0.96700001	3.721297	-155.56232	-991.34216	-175.33182	-9.8800297	9.8800297	-0.57776999	40.493988	7.0774512	-5.4097238	28.258787	0.26871881	-4.4540009	0.80512863	2.6628444	0.5979048	1.4210571	33.66851	3.4903505	-156.04926	-979.79584	-167.47052	-9.7730598	9.7730598	-0.69413	0.59169334	2254.519	2.9319739	3.5624096	-144.95352	-973.64325	-172.27287	-9.9461899	9.9461899	-0.63599002	463.56339	316.17053	147.39287	384.4317	79.131691	549.50439	256.02142	168.77766	293.48297	0.68204379	0.31795624	0.82929695	0.17070305	1.185392	0.55228996	274.00858	1.088714	0.22621614	2.750164	1.5628974	1.308038	240.89062
0	[Si](OC1(C#N)c2ccccc2CCc2ccccc2C1(O[Si](C)(C)C)C#N)(C)(C)C	88	8	0.375	0.60000002	5	2.8150067	9.6278095	1879	60	12	60	91.167618	1.5194603	30	12	0.19354838	12	62	0	12	0.19354838	48	2	20.74394	16.033016	17.192015	6.1118073	0	434.686	30	0	24	0	0	0	2	2	0	0	32	22.208897	17.794682	13.97904	8.1506138	0	0.37005648	6	164	2.2481468	1.9230534	-1.9230534	0.12010098	0.17034346	98.255569	34.123089	59.783451	0	0	0	0	141.72714	98.03923	0	35.484978	0	0	9.496006	0.98008847	0.59706795	0.019911548	0.019911548	0.40293205	0	467.41345	284.74734	9.496006	9.496006	192.16211	0	1.916	-1.918	1.916	-1.918	0.12056367	0.17101148	0.98008847	0.59706795	0.019911548	0.019911548	0.40293205	0	467.41345	284.74734	9.496006	9.496006	192.16211	0	0.12056367	0.17101148	24.638672	9.0944004	4.8595042	22.225266	8.1732397	4.3558502	6.0550804	76.807793	66.908211	13.699755	4	0	0	0	26	44.980984	0	0	0	410.57462	0	0	6.2491078	0	37.685028	10.828566	95.322205	12.7423	37.736813	0	141.14548	0	171.32101	12.397	10.828566	62.118713	0	45.945793	0	178.88228	0	209.00604	66.040001	0.69798905	476.90945	622.76904	2.52774	2.5814478	-204.17989	-1958.4662	-46.749722	-9.2548904	9.2548904	0.13278	111.32749	24.170774	2.2707572	65.476501	0.047067132	-0.89259738	-13.735179	25.701811	0.244496	9.6665154	63.20575	2.68365	-205.02805	-1936.9994	-53.621189	-9.3358402	9.3358402	-0.18162	0.3746931	5304.394	3.4932532	3.1369352	-189.23582	-1911.5074	-62.081791	-9.3639202	9.3639202	0.032269999	649.49615	390.94113	258.55499	649.49615	0	749.04321	495.90848	132.38614	253.13474	0.60191447	0.3980855	1	0	1.1532682	0.76352799	483.1951	0.9567008	0.60832703	2.6712353	2.2747917	2.0834386	454.35938
0	Oc1cc(ccc1OC)C(NCC(OC)OC)C	88	11	0.45454547	0.83333331	6	3.2363722	8.0149498	685	25	6	39	57.786304	1.4817001	21	12	0.30769232	6	39	0	12	0.30769232	33	0	11.265817	9.0938578	5.7784166	3.0123076	0	255.314	18	0	13	0	0	0	1	4	0	0	18	13.543606	9.7151785	8.6169224	3.7852583	0	0.50325835	5.1699252	82	2.3274038	1.895767	-1.895767	0.11468801	0.18845263	112.65819	59.715405	25.536053	11.154908	10.324173	0	0	45.466026	12.254904	0	0	0	0	15.4157	0.91200805	0.25001809	0.052698679	0.087991938	0.74998194	0.035293259	266.78549	73.136627	15.4157	25.739872	219.38872	10.324173	1.892	-1.895	1.892	-1.895	0.11469345	0.18839051	0.91200805	0.25001809	0.052698679	0.087991938	0.74998194	0.035293259	266.78549	73.136627	15.4157	25.739872	219.38872	10.324173	0.11469345	0.18839051	16.055555	8.2268429	4.8979592	13.982661	7.1027164	4.201582	5.5174932	41.190655	29.365347	6.9909506	4	0	0	2	11	5.0075121	0	0	0	227.72531	19.420795	19.249496	1.7658	54.395866	0	30.526278	18.439579	3.185575	106.1516	0	52.929554	3.9819686	43.81287	6.8993502	21.999775	36.385113	18.01075	26.180902	0	52.929554	18.439579	139.47762	59.950001	0.71583158	292.52536	356.66769	1.8660001	3.8013275	-149.27014	-927.56586	-150.17509	-8.6984997	8.6984997	0.30059999	55.128075	13.28454	2.0079441	37.217106	0.000928326	-1.3424103	0.73872864	3.8695126	0.49930388	0.017259285	35.209164	3.3676901	-149.85179	-919.43634	-140.24329	-8.6084003	8.6084003	0.082970001	0.78486711	3981.4529	3.9489667	3.6167562	-138.79536	-911.8999	-142.57356	-8.79251	8.79251	0.20328	529.1123	435.50076	93.611557	466.12222	62.990105	823.96747	177.39389	341.88922	646.57355	0.8230781	0.17692189	0.88095134	0.11904864	1.5572637	0.33526698	308.51312	0.98085696	0.12473928	3.7668362	1.4376562	1.3303881	260.29688
0	O=C(Nc1ccccc1C(=O)c1ccccc1)C	88	9	0.44444445	0.80000001	5	2.9593053	8.057869	606	25	12	31	44.87101	1.4474519	13	5	0.15625	12	32	2	5	0.15625	18	0	10.012649	8.6961527	5.6462822	4.7380338	0	239.27399	18	0	15	0	0	0	1	2	0	0	19	12.957819	10.250712	8.6815405	6.7103434	0	0.52150291	5.2479277	88	1.9489136	1.3785274	-1.3785274	0.16115004	0.23629354	35.960915	45.088024	0	17.077532	12.949531	0	0	24.509808	85.784325	0	0	0	27.133842	0.13689101	0.83823955	0.5532673	0.1096792	0.16176046	0.44673267	0.052081265	208.42061	137.56487	27.270733	40.220264	111.076	12.949531	1.3789999	-1.38	1.3789999	-1.38	0.16098621	0.23623188	0.83823955	0.5532673	0.1096792	0.16176046	0.44673267	0.052081265	208.42061	137.56487	27.270733	40.220264	111.076	12.949531	0.16098621	0.23623188	14.409972	6.9632001	3.9958377	9.663084	4.5480585	2.5592566	2.4415708	37.772308	16.787691	7.1494684	2	0	0	1	12	27.133842	0	0	5.6825762	176.10197	28.107601	0	2.8759999	0	28.957146	23.862217	0	30.233366	0	0	158.78867	0	36.082764	7.0620198	47.724434	0	0	6.37115	20.767498	158.78867	10.946395	33.326015	46.169998	0.71259981	248.64087	335.77612	2.71	3.016288	-127.767	-779.78333	-18.300949	-8.9243202	8.9243202	-0.59132999	61.376839	6.6160021	-2.8903618	41.00996	0.034841694	-1.1055235	1.5751495	3.4530759	2.3258083	8.6878119	43.900322	4.2298727	-128.00725	-778.07019	-16.841631	-9.2129097	9.2129097	-0.45489001	0.5906024	2574.1252	3.2799489	3.2060709	-118.22548	-763.27991	-24.40147	-8.7597599	8.7597599	-0.72075999	466.15454	280.85208	185.30246	406.19019	59.96434	387.29501	255.71739	95.549614	131.57762	0.60248709	0.39751294	0.87136382	0.12863618	0.83082968	0.54856783	262.69833	1.0219243	0.075318724	3.0664744	1.9236718	0.84157109	234.14062
0	O=C(C=Cc1ccccc1)CC(C)c1ccc(C)cc1	88	13	0.46153846	0.85714287	7	3.4506729	8.3047295	963	25	12	40	45.72794	1.1431985	20	7	0.17073171	12	41	2	8	0.19512194	27	0	12.043558	11.63531	6.9746857	6.7705617	1	264.36798	20	0	19	0	0	0	0	1	0	0	21	14.372033	13.372033	9.6478672	9.0705166	0	0.48464775	5.3923173	96	1.6191232	1.1180516	-1.1180516	0.14013161	0.26176003	47.089787	46.919247	0	8.458519	0	0	0	35.419662	143.50525	0	0	0	13.566921	0	0.95400411	0.65260452	0.045995895	0.045995895	0.34739545	0	281.39246	192.49184	13.566921	13.566921	102.46755	0	1.119	-1.12	1.119	-1.12	0.14030384	0.26160714	0.95400411	0.65260452	0.045995895	0.045995895	0.34739545	0	281.39246	192.49184	13.566921	13.566921	102.46755	0	0.14030384	0.26160714	16.371881	8.4444447	5.7315297	11.552443	5.8390999	3.9046359	3.3727932	47.577862	22.82214	8.496007	1	0	0	0	18	13.566921	0	0	0	257.353	8.458519	0	4.7711201	0	5.6876111	23.862217	0	9.5567245	0	4.4107962	176.43184	36.511589	66.652031	8.4694004	23.862217	0	0	13.967521	0	195.30025	23.330795	66.652031	17.07	0.64460319	294.95938	410.12518	4.9089999	2.6563323	-131.29536	-862.39368	7.92941	-9.1746397	9.1746397	-0.49759001	51.756084	3.4529588	-0.93191046	42.109528	0.038355038	-0.91272146	0.28271627	4.3441253	0.074258953	1.5284038	43.041439	2.5307117	-131.53763	-855.38464	16.936029	-9.2163296	9.2163296	-0.55216002	0.51778209	5584.771	4.5961928	2.5258775	-123.69373	-848.2652	6.7101402	-9.32901	9.32901	-0.58613998	563.17114	331.1662	232.00491	541.62164	21.549458	370.57498	259.84552	99.161293	110.72948	0.58803833	0.41196167	0.96173549	0.038264494	0.65801489	0.46139708	330.60474	0.90818846	0.052437309	4.5930872	1.4248842	1.0517799	291.09375
0	Clc1ccccc1C=C(C#N)C(=O)OCC	88	9	0.44444445	0.80000001	5	2.9250064	7.704535	463	21	6	26	43.972603	1.6912539	10	6	0.23076923	6	26	2	7	0.26923078	17	1	9.4914618	7.0938582	5.0992842	3.6118073	0	235.67	16	0	12	1	0	0	1	2	0	0	16	11.966255	8.2591486	7.6850705	4.9150147	0	0.54356444	5	72	2.4328346	1.1369294	-1.1369294	0.2675409	0.27370852	17.315905	44.808994	22.508045	0	0	0	14.708499	45.466026	66.346657	0	17.742489	0	13.566921	2.503756	0.87435395	0.59447056	0.065603361	0.12564607	0.40552941	0.060042705	214.18813	145.62585	16.070677	30.779177	99.341446	14.708499	1.136	-1.136	1.136	-1.136	0.26760563	0.27376762	0.87435395	0.59447056	0.065603361	0.12564607	0.40552941	0.060042705	214.18813	145.62585	16.070677	30.779177	99.341446	14.708499	0.26760563	0.27376762	14.0625	7.3499999	4.4236112	10.630298	5.4429507	3.2254326	3.6162617	32.671928	14.88607	6.4377789	2	0	0	0	12	31.30941	0	0	0	189.32768	17.212255	0	2.8363841	0	7.7454643	34.862103	68.587364	3.185575	3.185575	0	74.073341	17.643185	72.474655	6.2014999	34.862103	31.059357	0	22.972897	3.5006065	70.572739	46.314907	72.474655	50.09	0.78993666	244.9673	298.34036	2.8280001	4.8281922	-125.50903	-669.18787	-21.09586	-9.9057503	9.9057503	-0.84402001	35.227291	4.1366043	-1.0192156	25.34037	0.001115754	-1.5090724	0.53201646	1.8385209	0.12791036	3.3786652	26.359585	5.0270052	-124.89938	-663.13098	-21.30621	-9.9924002	9.9924002	-0.87165999	0.5794661	2352.3467	3.1593556	4.8673396	-114.49771	-653.64258	-12.93122	-9.6980801	9.6980801	-0.98010999	458.70822	232.48167	226.22653	418.51886	40.189365	264.09918	256.99335	6.2551422	7.1058416	0.50681823	0.49318179	0.91238576	0.087614223	0.57574546	0.56025451	252.99963	1.0701631	0.09919332	3.3267949	1.2705998	1.047773	220.21875
0	O=[N+]([O-])c1cccc(c1)C=Cc1cccc([N+](=O)[O-])c1	88	11	0.45454547	0.83333331	6	3.323581	8.3202124	914	27	12	30	50.684467	1.6894822	10	4	0.12903225	12	31	3	5	0.16129032	16	0	10.300923	7.7735028	5.7309284	4.5534182	0	270.24399	20	0	14	0	0	0	2	4	0	0	21	14.53517	9.3804693	9.5585508	6.5824828	0	0.48464775	5.3923173	98	1.7237765	1.3961185	-1.3961185	0.19460076	0.18503399	49.019615	50.709927	0	0	0	13.399102	0	4.4170794	73.529427	0	0	0	67.862099	0	0.68617415	0.56310397	0.26207933	0.31382585	0.436896	0.051746525	177.67604	145.80859	67.862099	81.2612	113.12865	13.399102	1.398	-1.396	1.398	-1.396	0.19456366	0.18481375	0.68617415	0.56310397	0.26207933	0.31382585	0.436896	0.051746525	177.67604	145.80859	67.862099	81.2612	113.12865	13.399102	0.19456366	0.18481375	16.371881	7.8520408	5.0578513	10.803572	5.056282	3.198921	2.7312951	36.715931	13.44407	7.2063627	0	0	0	0	14	0	0	0	0	170.55809	81.2612	0	3.6733999	0	14.171232	0	101.87002	6.37115	0	0	141.14548	35.286369	5.513495	7.5120802	14.171232	0	101.87002	6.37115	5.513495	141.14548	35.286369	0	91.639999	0.80765188	258.93726	334.60455	4.454	0.033823069	-156.89456	-878.93616	68.837387	-9.5107203	9.5107203	-1.5500799	62.352512	9.1628828	-2.868474	46.97274	0.000073	-13.797166	1.8296919	4.2300634	0.99711013	0.15706283	49.841213	0.12782018	-157.19077	-873.54578	97.617058	-9.43715	9.43715	-1.64386	0.002655132	5369.2388	4.4573665	0.08363612	-143.32167	-857.91125	44.587101	-9.6009598	9.6009598	-1.61357	491.98538	227.6996	264.28577	319.98352	172.00185	318.32404	368.94293	36.586174	50.6189	0.46281782	0.53718215	0.65039235	0.34960765	0.64701933	0.7499063	271.29724	1.0729955	0.000000916	3.8833323	1.6046854	0.003715851	251.85938
0	O=C1CC(C)(C)CC(C)=C1O	88.5	5	0.40000001	0.66666669	3	2.1202097	6.6396933	140	15	0	25	32.264111	1.2905644	14	4	0.16	0	25	2	4	0.16	23	0	7.2696753	6.4142137	3.8419445	3.4142137	0	154.209	11	0	9	0	0	0	0	2	0	0	11	8.6462641	6.6462646	4.9223208	3.7676203	0	0.68403846	4.4594316	56	2.6504197	0.89245278	-0.89245278	0.24365325	0.39958772	64.151329	0	8.458519	8.458519	10.324173	0	0	29.65753	37.495354	0	0	0	13.566921	7.7675405	0.82400125	0.49192461	0.11860392	0.17599873	0.50807536	0.057394814	148.22125	88.48735	21.334461	31.658634	91.39254	10.324173	0.89700001	-0.89300001	0.89700001	-0.89300001	0.24191751	0.39977604	0.82400125	0.49192461	0.11860392	0.17599873	0.50807536	0.057394814	148.22125	88.48735	21.334461	31.658634	91.39254	10.324173	0.24191751	0.39977604	9.090909	2.8027682	1.9753087	7.6888099	2.3267999	1.6127715	1.626393	26.779102	16.262897	4.3412442	2	0	0	1	7	13.566921	0	0	0	122.05088	16.917038	13.566921	2.2075	0	5.6876111	23.862217	25.385227	0	8.4290028	0	0	37.736813	99.978043	4.3350801	23.862217	0	25.385227	8.4290028	0	37.736813	5.6876111	99.978043	37.299999	0.68947363	179.87988	223.66193	1.392	4.3478689	-86.141663	-457.70367	-89.903389	-9.2999496	9.2999496	-0.05119	23.473375	4.0847464	2.4523668	20.291889	0.055034384	-3.3623676	0.39718321	2.3638279	0.069245234	-3.7193055	17.839521	3.4103034	-86.470238	-454.00558	-83.855621	-9.4900703	9.4900703	-0.25606999	0.86861312	794.34955	2.2696087	4.0383282	-81.109505	-450.03113	-96.046608	-9.3524704	9.3524704	-0.10695	343.47232	229.07082	114.4015	268.84183	74.630478	205.47652	102.16054	114.66932	103.31599	0.66692656	0.33307341	0.78271765	0.21728237	0.59823316	0.29743457	189.51431	0.96701705	0.24340311	1.9978063	1.3778466	0.98563576	159.46875
0	O=C1OC(=CC1=Cc1oc(cc1)c1ccccc1OC)CC(C)C	88.5	13	0.46153846	0.85714287	7	3.5170431	8.8500338	1479	33	11	44	59.337868	1.3485879	20	8	0.17391305	11	46	3	9	0.19565217	32	0	14.036252	12.403259	7.9422297	6.3092365	0	324.37601	24	0	20	0	0	0	0	4	0	0	26	17.104084	13.982763	11.562881	8.2371836	0	0.43739632	5.7004399	124	1.4789766	1.7676798	-1.7676798	0.16895759	0.25758389	65.594673	66.044823	16.917038	0	0	14.708499	0	82.230736	62.005161	0	0	0	16.070677	5.0075121	0.89108652	0.50311804	0.064149506	0.10891346	0.49688193	0.044763949	292.79242	165.31409	21.07819	35.78669	163.26503	14.708499	1.768	-1.766	1.768	-1.766	0.16911764	0.25764439	0.89108652	0.50311804	0.064149506	0.10891346	0.49688193	0.044763949	292.79242	165.31409	21.07819	35.78669	163.26503	14.708499	0.16911764	0.25764439	18.781065	8.5895061	4.8034024	13.77442	6.207952	3.4350367	3.5629559	51.743858	28.570141	9.2906771	1	0	0	0	15	13.566921	0	0	0	243.3774	56.053844	0	4.8253999	10.999887	7.7454643	34.862103	0	9.8596172	53.320217	0	132.13669	36.511589	71.895454	9.2302999	44.36945	10.999887	4.4107962	19.121252	8.6343956	142.3707	25.388649	102.0359	48.669998	0.71662742	328.57913	452.64246	4.7270002	3.6109686	-178.43411	-1215.8689	-56.065418	-8.2185497	8.2185497	-1.0809799	59.63028	28.69503	-2.8246815	32.174263	0.039170459	-4.1666064	0.19463225	4.5024014	0.31435472	-5.9752145	34.998943	3.7087452	-178.94879	-1208.2665	-76.814407	-8.2729502	8.2729502	-1.04083	0.50457025	7269.4678	4.7339859	3.254823	-166.964	-1195.8597	-72.245392	-8.3365602	8.3365602	-1.1148	610.27454	407.32156	202.95297	550.42419	59.850334	720.14453	358.41495	204.36859	361.72958	0.66743988	0.33256012	0.90192884	0.098071165	1.1800337	0.58730114	362.14206	0.98072863	0.016440412	5.1843448	1.6837844	0.66473758	330.75
0	O=C[nH0]1c2ccccc2c(C)c1C	88.5	6	0.5	1	3	2.3080299	7.1322675	218	21	9	24	33.931606	1.4138168	11	3	0.12	10	25	1	3	0.12	14	0	7.7422132	6.8867512	4.268465	3.3273504	0	173.215	13	0	11	0	0	0	1	1	0	0	14	9.4222851	7.8449349	6.2532187	4.4711971	0	0.64772749	4.8073549	68	2.1646554	0.85583526	-0.85583526	0.25596476	0.33493561	34.500408	23.761095	4.2653861	0	22.995895	0	0	51.958797	36.764713	0	0	0	13.566921	0	0.80532354	0.54463917	0.07223624	0.19467649	0.45536083	0.12244024	151.2504	102.29043	13.566921	36.562817	85.522781	22.995895	0.85600001	-0.85600001	0.85600001	-0.85600001	0.25584114	0.33528039	0.80532354	0.54463917	0.07223624	0.19467649	0.45536083	0.12244024	151.2504	102.29043	13.566921	36.562817	85.522781	22.995895	0.25584114	0.33528039	9.5510206	3.6300001	1.4268727	6.45082	2.3618262	0.89907283	1.1719781	28.596724	14.963277	5.3009858	1	0	0	0	9	13.566921	0	0	0	153.01744	13.399102	0	2.2964399	0	1.8990928	43.578609	0	5.9423227	0	0	75.289841	0	66.652031	5.35605	23.862217	1.8990928	0	5.9423227	4.7171016	70.572739	0	86.368423	22	0.69203019	187.81322	250.29977	2.6359999	1.780013	-90.461418	-493.64386	13.74435	-8.56668	8.56668	-0.24538	27.366837	4.0253243	-0.62299633	20.62813	0.0000284	-1.8922145	-0.43778569	3.1501191	2.5431778	0.001021699	21.251125	1.644312	-90.664322	-491.58649	-0.33092001	-8.6276102	8.6276102	-0.34029001	0.51226711	1086.3762	2.5043635	1.5919026	-83.628342	-481.69574	-8.7427902	-8.6222496	8.6222496	-0.35843	369.69241	231.45125	138.24117	313.84198	55.850426	198.12227	118.33443	93.210083	79.787834	0.62606436	0.37393564	0.84892732	0.1510727	0.53591108	0.32008889	201.8573	0.92892241	0.024833051	2.2987404	1.8462229	0.36224717	186.46875
0	OC1OC2(CCCCC2)Cc2ccccc21	88.599998	8	0.5	1	4	2.6831167	7.7187243	397	26	6	34	42.612118	1.2532976	18	1	0.027777778	6	36	0	1	0.027777778	30	0	9.4848537	8.6293917	6.2282643	5.5302391	0	218.29599	16	0	14	0	0	0	0	2	0	0	18	11.010225	9.3031187	7.7912235	6.4520717	0	0.58587331	5.1699252	88	1.7459025	1.1752781	-1.1752781	0.18107601	0.3090899	62.094486	21.326929	0	11.154908	10.324173	0	0	19.611166	75.123558	0	0	0	0	10.271297	0.90188265	0.50025135	0.04893272	0.098117344	0.49974865	0.049184624	189.31105	105.00602	10.271297	20.595469	104.9005	10.324173	1.177	-1.173	1.177	-1.173	0.18096857	0.3094629	0.90188265	0.50025135	0.04893272	0.098117344	0.49974865	0.049184624	189.31105	105.00602	10.271297	20.595469	104.9005	10.324173	0.18096857	0.3094629	11.111111	4.3491125	2.0799999	9.4988022	3.6763413	1.7434039	2.1825523	38.246273	21.593725	6.3391576	2	0	0	1	14	2.503756	0	0	0	177.21053	0	13.566921	3.0485699	25.385227	0	10.999887	0	6.37115	18.868406	0	70.572739	102.86853	0	6.2117801	10.999887	25.385227	0	14.897653	0	183.78317	0	0	29.459999	0.69147789	209.90651	315.69482	3.451	1.0267979	-116.32307	-771.88641	-95.61338	-9.4316301	9.4316301	0.30371001	34.86393	6.5035543	-1.8684056	28.247807	0.012517304	-0.64581823	0.28426275	3.8886271	0.33987197	-4.0728388	30.116211	0.89827555	-116.65181	-760.79364	-78.970741	-9.4137096	9.4137096	0.01842	0.24652594	1678.4705	2.7728984	0.6763941	-109.46794	-757.87909	-82.915329	-9.5083599	9.5083599	0.21119	423.13477	305.77347	117.36131	378.06305	45.071709	359.89536	137.66481	188.41216	222.23055	0.72263849	0.27736154	0.89348143	0.10651857	0.85054547	0.32534507	243.69856	0.98937351	0.17500049	2.6028914	1.4728063	1.0888691	220.64062
0	OC1OC(Cc2ccccc21)C1CCCCC1	88.599998	9	0.44444445	0.80000001	5	2.8853006	7.8777628	500	26	6	37	45.707855	1.2353474	20	2	0.051282052	6	39	0	2	0.051282052	33	0	10.139554	9.2840929	6.7572603	6.027657	0	232.323	17	0	15	0	0	0	0	2	0	0	19	11.664926	9.957819	8.3433371	6.9494896	0	0.56150466	5.2479277	90	1.6338011	1.2471149	-1.2471149	0.17064549	0.29129106	57.658558	30.497244	0	11.154908	10.324173	0	0	28.312479	75.123558	0	0	0	0	10.271297	0.90778518	0.50911707	0.045989051	0.092214853	0.49088293	0.046225801	202.74675	113.70733	10.271297	20.595469	109.63488	10.324173	1.251	-1.247	1.251	-1.247	0.17026378	0.29109862	0.90778518	0.50911707	0.045989051	0.092214853	0.49088293	0.046225801	202.74675	113.70733	10.271297	20.595469	109.63488	10.324173	0.17026378	0.29109862	12.055402	5.3254437	2.5599999	10.408135	4.55268	2.1714082	2.787348	41.339859	23.78014	6.8169785	2	0	0	1	15	2.503756	0	0	0	187.87758	0	13.566921	3.29457	25.385227	0	17.468536	0	10.781946	18.868406	0	70.572739	102.86853	0	6.6664801	10.999887	25.385227	4.4107962	21.366301	0	183.78317	0	0	29.459999	0.68305385	223.34221	340.12399	3.6719999	1.1635437	-123.07934	-849.73022	-101.74753	-9.46486	9.46486	0.27566999	38.684566	7.8442116	-1.0415196	31.638767	0.008910679	-0.95851964	0.29859048	4.0698423	0.44622785	-5.175755	32.680286	1.1383888	-123.43331	-833.00708	-82.278687	-9.4459896	9.4459896	-0.01241	0.26392984	1956.9568	2.9023149	0.72974175	-115.94374	-834.75092	-82.193909	-9.5309095	9.5309095	0.21146999	446.59146	324.05951	122.53195	406.15518	40.43626	405.39844	152.79735	201.52754	252.60109	0.72562855	0.27437147	0.90945584	0.090544187	0.90776128	0.34214121	267.55811	0.95110804	0.22762701	2.6184559	1.5448545	1.2492725	244.26562
0	FC(F)(F)c1[nH0][nH0]2c(N=C(C)C=C2c2ccccc2)[nH0]1	89	9	0.44444445	0.80000001	5	2.9673944	8.3708735	758	31	11	29	51.49152	1.7755697	9	3	0.096774191	11	31	2	3	0.096774191	18	0	10.386849	7.4641018	5.8202281	3.4880338	0	278.237	20	0	13	0	3	0	4	0	0	0	22	14.328063	8.6293917	9.4485083	4.8323517	0	0.49991596	5.4594316	110	1.7412443	1.5511215	-1.5511215	0.2927455	0.13913479	21.704248	32.291866	0	0	0	26.872137	9.0455017	31.002581	61.274521	9.4210396	41.408482	5.6825762	0	0	0.82572395	0.62332368	0.023806056	0.17427608	0.37667635	0.15047002	197.10274	148.7892	5.6825762	41.600216	89.913757	35.917641	1.551	-1.552	1.551	-1.552	0.29271439	0.13917525	0.82572395	0.62332368	0.023806056	0.17427608	0.37667635	0.15047002	197.10274	148.7892	5.6825762	41.600216	89.913757	35.917641	0.29271439	0.13917525	14.917356	5.6528926	3.1224489	10.223417	3.789551	2.0595188	1.937108	34.952137	18.067863	6.6927943	3	0	0	0	12	20.786192	0	0	0	171.23936	40.27124	0	3.4208901	0	37.981853	0	2.7567475	5.513495	16.78553	7.7595162	105.85911	0	80.105446	6.6665001	0	96.890976	10.516264	5.513495	1.8990928	105.85911	2.7567475	33.326015	43.07	0.86663711	238.70296	321.05362	2.07476	7.8115921	-176.43073	-992.37292	-4.5307999	-10.06824	10.06824	-1.15332	47.324829	5.5428576	2.2764189	28.97374	0.003663563	-1.5016786	-0.30809221	3.1529617	0.92346019	9.9596977	26.697319	8.2737646	-175.85373	-992.22729	-59.641891	-10.03409	10.03409	-1.33333	0.72629088	3126.8589	3.3523295	7.8651104	-158.17041	-955.51013	-48.965199	-10.09419	10.09419	-1.4621	475.20435	215.42418	259.78015	433.37854	41.82579	334.12292	403.1788	44.355965	69.055878	0.45332959	0.54667044	0.91198355	0.088016436	0.70311421	0.84843248	264.99557	1.1714472	0.14096346	2.6341515	2.2897956	0.98899484	237.51562
0	Clc1ccc(O)c([N+](=O)[O-])c1	89	5	0.40000001	0.66666669	3	2.2397416	6.6242061	148	14	6	15	30.338696	2.0225797	4	2	0.13333334	6	15	1	2	0.13333334	8	0	6.0768681	3.2320509	3.1173425	1.7380339	0	173.55499	11	0	6	1	0	0	1	3	0	0	11	8.4307213	3.8533711	5.1090608	2.4663265	0	0.68403846	4.4594316	52	2.5185201	1.0184674	-1.0184674	0.29635522	0.34783405	16.774651	16.824192	0	8.458519	10.324173	0	6.6995511	24.509808	29.581947	0	0	0	33.931049	7.7675405	0.62083185	0.61851525	0.26924649	0.37916815	0.38148475	0.10992166	96.149117	95.790344	41.698589	58.722313	59.081085	17.023724	1.0190001	-1.018	1.0190001	-1.018	0.29636899	0.34774068	0.62083185	0.61851525	0.26924649	0.37916815	0.38148475	0.10992166	96.149117	95.790344	41.698589	58.722313	59.081085	17.023724	0.29636899	0.34774068	9.090909	3.5999999	2.2145329	7.4451408	2.8832083	1.7384502	1.9514447	18.913172	6.0488281	3.8948958	1	0	0	1	6	0	0	0	0	85.555214	49.089119	13.566921	1.9801	25.385227	7.0856161	0	50.935009	0	0	0	56.430161	0	47.148819	4.0111198	7.0856161	25.385227	50.935009	5.2434282	6.2573543	52.929554	0	39.148643	66.050003	0.97915298	154.87143	177.25014	2.1600001	5.5475812	-102.41019	-423.00763	-19.61545	-9.8916101	9.8916101	-0.91667998	29.956526	3.4089677	0.96412641	18.600588	0.062943831	-8.1887426	0.41641021	1.2235768	0.16911566	6.2440395	17.636461	5.4939742	-101.82287	-420.60876	-17.843451	-9.9486399	9.9486399	-1.15657	1.3232985	1060.5315	2.4719701	5.6730318	-92.338821	-409.56042	-34.037071	-9.7136297	9.7136297	-0.97741997	322.42624	117.06429	205.36192	193.10828	129.31795	119.28852	209.05844	88.29763	89.769928	0.36307311	0.63692689	0.59892237	0.40107766	0.36997151	0.64839154	163.72108	1.2815876	0.043811291	1.7825315	1.5747751	0.3731043	135.42188
0	[S+2]([O-])([O-])(OCC(O)C1OC(=O)C(OC)=C1OC)c1ccc(C)cc1	89	13	0.46153846	0.85714287	7	3.4413002	8.8659096	1426	38	6	42	68.815323	1.63846	18	11	0.25581396	6	43	2	11	0.25581396	35	0	14.200905	9.6712084	8.3795662	3.851624	0	358.367	24	0	15	0	0	0	0	8	0	1	25	17.905413	10.576985	11.296061	4.9519253	0	0.42571631	5.643856	122	1.8870696	2.5386217	-2.5386217	0.12604319	0.15321766	110.78335	56.089561	24.876232	8.458519	10.324173	4.1846013	14.708499	45.466026	0	0	0	32.016521	21.015774	12.775052	0.72108865	0.32660383	0.19315432	0.27891135	0.67339617	0.085757025	245.67368	111.27338	65.80735	95.02462	229.42493	29.217274	2.54	-2.539	2.54	-2.539	0.12598425	0.15320992	0.72108865	0.32660383	0.19315432	0.27891135	0.67339617	0.085757025	245.67368	111.27338	65.80735	95.02462	229.42493	29.217274	0.12598425	0.15320992	20.313601	8.5895061	4.8034024	18.196926	7.6558971	4.2658558	5.8047414	47.718273	34.775726	8.5024319	5	0	0	1	12	50.528542	0	0	0	209.32794	50.64959	13.566921	0.49101999	25.385227	55.917152	86.927742	20.926258	3.185575	82.805328	0	70.572739	0	33.326015	8.1247597	113.57898	25.385227	1.5507339	26.60973	0	70.572739	28.671722	112.6769	108.36	0.85382974	340.6983	419.71716	0.97474003	7.4662838	-213.55832	-1438.5889	-265.62885	-9.2065296	9.2065296	-0.99245	48.852013	19.683109	2.8893063	33.442875	0.023944981	-7.2861848	0.53679276	2.376261	0.45108211	-7.210969	30.553568	7.886837	-215.58064	-1424.238	-121.60058	-9.3057699	9.3057699	-1.80152	1.6178983	6233.2451	4.170548	6.9240065	-198.98398	-1408.7965	-262.12256	-9.3032198	9.3032198	-0.79126	605.25897	419.94769	185.31129	442.87531	162.38368	1066.6671	470.50537	234.6364	596.16174	0.69383138	0.30616859	0.73171204	0.26828793	1.7623317	0.77736205	356.57086	1.1557313	0.076367684	4.3771915	1.5230076	1.2096239	310.07812
0	O=C(OC)c1[nH0][nH0](CO)c(C)c1	89	7	0.42857143	0.75	4	2.5394223	6.8563161	199	15	5	22	38.481842	1.7491747	10	6	0.27272728	5	22	1	6	0.27272728	16	0	6.9425945	4.7844572	3.423516	1.3273503	0	170.168	12	0	7	0	0	0	2	3	0	0	12	9.1378279	5.1462646	5.6850705	1.7271802	0	0.65002245	4.5849624	56	2.449621	1.380726	-1.380726	0.22725835	0.27045813	44.493366	25.592316	19.442305	6.6995511	10.324173	0	14.708499	31.002581	0	0	9.4210396	0	13.566921	10.271297	0.73657638	0.34638384	0.12849264	0.26342362	0.65361619	0.13493098	136.65115	64.261841	23.838217	48.870888	121.26021	25.032671	1.38	-1.38	1.38	-1.38	0.22753623	0.27028987	0.73657638	0.34638384	0.12849264	0.26342362	0.65361619	0.13493098	136.65115	64.261841	23.838217	48.870888	121.26021	25.032671	0.22753623	0.27028987	10.083333	4.296875	2.25	7.5724158	3.133575	1.6031834	1.9773943	23.593929	15.78607	4.299582	3	0	0	1	4	22.987961	0	0	0	107.42486	30.611359	13.566921	0.19431999	25.385227	26.185041	10.999887	0	29.375711	35.383869	0	17.643185	0	53.823444	4.0727301	34.862103	43.824806	0	5.513495	0	38.140617	7.7454643	68.709885	64.349998	0.80265003	185.52205	212.00771	-0.50300002	3.8275707	-104.40282	-498.76004	-64.318657	-9.7833099	9.7833099	0.13687	17.73089	2.986748	-0.43655357	12.048384	0.0000208	-2.3281121	0.29287839	1.0385121	3.5355301	1.3643469	12.484938	3.5479193	-104.83399	-499.62393	-97.228302	-9.8631001	9.8631001	0.09928	0.52529156	1181.1045	2.6345425	3.8324854	-94.891579	-485.7301	-84.087479	-9.88943	9.88943	-0.15158001	370.73517	259.68192	111.05323	276.60324	94.131935	358.36105	153.25346	148.62869	205.1076	0.70045131	0.29954869	0.74609387	0.25390616	0.96662283	0.4133772	192.42035	1.0813973	0.028655021	2.7716839	1.4840381	0.46918494	157.35938
0	O=C1OC(Cc2ccccc12)C1CCCCC1	89	9	0.44444445	0.80000001	5	2.8853006	7.8777628	500	26	12	29	37.258541	1.2847773	12	1	0.032258064	12	31	1	1	0.032258064	18	0	9.2971058	8.4806099	5.6824613	5.0385108	0	224.25899	17	0	15	0	0	0	0	2	0	0	19	11.664926	9.957819	8.3433371	6.9494896	0	0.56150466	5.2479277	90	1.6398221	1.1375216	-1.1375216	0.25902385	0.26641333	19.440624	47.558788	0	0	0	14.708499	0	16.671984	98.03923	0	0	0	13.566921	2.503756	0.85514987	0.61547375	0.075630344	0.14485013	0.38452628	0.06921979	181.71063	130.78189	16.070677	30.779177	81.707916	14.708499	1.1390001	-1.137	1.1390001	-1.137	0.25899911	0.26649076	0.85514987	0.61547375	0.075630344	0.14485013	0.38452628	0.06921979	181.71063	130.78189	16.070677	30.779177	81.707916	14.708499	0.25899911	0.26649076	12.055402	5.3254437	2.5599999	8.3852787	3.6115484	1.7011817	1.7814023	36.005516	15.992484	6.6845956	1	0	0	0	14	13.566921	0	0	0	173.16908	17.212255	0	3.23627	0	7.7454643	10.999887	0	33.418941	18.868406	0	158.78867	6.4686494	0	6.4855499	34.862103	0	0	16.025373	0	177.65706	7.7454643	0	26.299999	0.71176273	212.48981	315.0755	3.6619999	4.8301315	-118.20142	-708.69037	-26.988779	-9.6914396	9.6914396	-0.53068	53.114796	7.5540695	1.2579696	40.017433	0.025921004	-2.5774257	0.47790506	3.2492845	0.079151474	1.7901847	38.759464	4.6199651	-118.41591	-704.58142	-27.399481	-9.4920197	9.4920197	-0.64797002	0.75984883	2299.0706	3.2018516	4.5202122	-110.52406	-695.77325	-30.11377	-9.7736502	9.7736502	-0.60580999	439.32626	241.57426	197.752	385.81107	53.515186	275.15308	224.84402	43.822266	50.309063	0.54987442	0.4501256	0.87818807	0.12181194	0.62630695	0.51179284	244.29675	1.0222632	0.071063995	3.2246256	1.317257	0.85961527	219.375
0	FC(F)(F)C(=O)Oc1cc(C)c(OC(=O)C(F)(F)F)cc1C	89	11	0.45454547	0.83333331	6	3.3104303	8.6114998	1119	33	6	30	56.677391	1.8892465	8	8	0.26666668	6	30	2	8	0.26666668	22	0	11.055481	7.1547008	5.513339	3.1547005	1	330.17999	22	0	12	0	6	0	0	4	0	0	22	17.292528	7.878315	9.8194046	4.0317106	0	0.43949699	5.4594316	112	2.6212845	2.1792493	-2.1792493	0.21995927	0.12422499	25.592316	25.447811	0	0	0	0	47.508003	66.422241	0	0	71.451813	0	32.141354	0	0.70342451	0.63305467	0.11967877	0.29657546	0.3669453	0.17689669	188.91418	170.01541	32.141354	79.649353	98.548126	47.508003	2.1800001	-2.1760001	2.1800001	-2.1760001	0.21972477	0.12454044	0.70342451	0.63305467	0.11967877	0.29657546	0.3669453	0.17689669	188.91418	170.01541	32.141354	79.649353	98.548126	47.508003	0.21972477	0.12454044	20.045454	7.2664361	5.8641977	15.54448	5.5615368	4.445807	3.9296	33.004345	21.711657	6.1233621	2	0	0	0	14	27.133842	0	0	0	184.39378	51.341549	0	3.2388401	21.999775	31.00996	47.724434	0	6.37115	0	0	35.286369	0	166.89957	5.9295998	47.724434	111.76045	15.519032	16.858006	0	35.286369	15.490929	66.652031	52.599998	1.0383707	268.56354	317.97891	3.71152	2.0060124	-253.23012	-1346.1522	-421.82886	-9.9499502	9.9499502	-0.97021002	64.287979	8.8517675	11.494861	36.791302	0.061083287	-4.7653623	0.079017952	3.2396739	0.25703987	15.265137	25.29644	2.3561335	-252.09633	-1334.5677	-424.64783	-10.12746	10.12746	-1.23576	0.21986429	5305.1509	4.0084224	2.0840585	-232.56296	-1301.83	-437.69534	-10.0043	10.0043	-0.96743	487.6972	151.18039	336.51682	406.17285	81.524345	329.57324	732.26056	185.33643	402.68735	0.30998823	0.6900118	0.83283818	0.16716181	0.67577434	1.5014657	278.61072	1.4281913	0.082617417	3.1623106	1.6448735	0.90895069	231.1875
0	O=C(N)NN=C(Cc1ccccc1)CC(C)C	89	9	0.44444445	0.80000001	5	3.0193481	7.8812318	574	18	6	36	52.546074	1.4596132	19	9	0.25	6	36	2	10	0.27777779	28	0	10.311128	8.378315	5.7243056	4.5342927	1	233.315	17	0	13	0	0	0	3	1	0	0	17	12.673362	9.2591486	8.075387	5.6041903	0	0.52255934	5.0874629	76	2.3342237	1.5233829	-1.5233829	0.21904041	0.23016635	62.32011	21.326929	0	25.857038	0	0	17.440542	10.909853	98.769875	0	9.4210396	17.442276	0	6.6511192	0.84624964	0.53007627	0.089188948	0.15375036	0.4699237	0.064561419	228.60484	143.19417	24.093395	41.533936	126.94462	17.440542	1.523	-1.523	1.523	-1.523	0.21930401	0.23046619	0.84624964	0.53007627	0.089188948	0.15375036	0.4699237	0.064561419	228.60484	143.19417	24.093395	41.533936	126.94462	17.440542	0.21930401	0.23046619	15.058824	8.1632652	7.1111112	11.552552	6.1498284	5.279922	4.1791892	39.651066	21.728933	6.9271588	2	0	0	2	11	22.987961	0	0	27.163528	173.89345	24.140093	0	2.2994699	50.785416	7.5867038	0	0	7.5963712	35.531414	0	88.215919	18.868406	90.514244	6.9755101	23.862217	16.663008	22.299025	3.185575	32.897186	125.95274	7.5867038	66.652031	67.480003	0.68490851	270.13879	340.65134	2.608	5.1420364	-124.31754	-794.33258	4.07934	-9.2299099	9.2299099	0.42456001	35.106693	8.3451271	-3.9218159	20.564278	0.007838009	-4.4441442	0.44690502	2.7640953	0.71700984	2.9784501	24.486094	4.8529224	-124.65292	-786.37421	6.16642	-9.3085299	9.3085299	0.20845	0.70556128	2645.9607	3.367599	5.3019004	-113.31217	-775.604	1.4574701	-9.1185503	9.1185503	0.28093001	488.99597	317.28891	171.70706	421.00934	67.986633	483.23102	261.50986	145.58186	221.72118	0.64885795	0.35114208	0.86096686	0.13903311	0.98821062	0.53478938	290.53915	0.94375932	0.11363031	2.8423924	2.0283647	0.95814478	247.21875
0	O=C(O)c1ccc(OC(=O)c2ccccc2)cc1	89	11	0.45454547	0.83333331	6	3.2419651	8.0024271	680	24	12	28	40.083687	1.4315603	10	5	0.1724138	12	29	2	5	0.1724138	15	0	9.3681107	7.6961522	5.2721543	4.2320509	0	242.23	18	0	14	0	0	0	0	4	0	0	19	12.957819	9.2507124	8.6647034	6.1161566	0	0.52150291	5.2479277	88	1.7109121	1.5546749	-1.5546749	0.19217405	0.21064822	4.4170794	46.846992	0	0	10.324173	29.416998	0	73.529427	36.764713	0	0	0	29.637598	7.7675405	0.67681253	0.61875355	0.15670058	0.32318747	0.38124642	0.16648689	161.55821	147.69928	37.40514	77.146309	91.005241	39.741173	1.557	-1.553	1.557	-1.553	0.19203597	0.2105602	0.67681253	0.61875355	0.15670058	0.32318747	0.38124642	0.16648689	161.55821	147.69928	37.40514	77.146309	91.005241	39.741173	0.19203597	0.2105602	14.409972	6.9632001	4.2666669	9.663084	4.5480585	2.7327173	2.4415708	34.51593	14.76407	6.6512384	3	0	0	2	11	13.566921	0	0	0	146.69353	40.379272	27.133842	2.6040001	10.999887	15.490929	0	25.385227	54.095581	0	0	158.78867	0	5.2434282	6.4801798	47.724434	10.999887	25.385227	11.614578	0	158.78867	15.490929	0	63.599998	0.77083552	238.70451	314.24344	3.178	6.5924339	-139.23631	-770.25873	-86.870071	-10.18778	10.18778	-0.69528002	60.630539	9.1184015	-0.93749017	38.020515	0.0597414	-4.1942034	0.75120521	2.716928	0.18434563	9.963747	38.958004	6.1076555	-139.58708	-764.55878	-109.488	-9.9292002	9.9292002	-0.69521999	0.68196315	3458.3708	3.7785208	6.1216383	-129.51414	-755.3324	-108.02194	-10.21835	10.21835	-0.71805	457.90445	230.88483	227.01964	330.69077	127.21369	359.48767	352.56149	3.8651745	6.9261556	0.50422049	0.49577948	0.72218293	0.2778171	0.78507131	0.76994556	253.49355	1.0652593	0.069485456	3.7415574	1.0823013	0.98627806	227.39062
0	O=C1N2C=CC(C)CC2=Cc2ccccc12	89	8	0.5	1	4	2.6758657	7.719099	395	27	6	29	39.472763	1.3611298	13	1	0.032258064	6	31	3	1	0.032258064	22	0	9.1813707	8.3259087	5.570056	4.6605191	0	211.26399	16	0	14	0	0	0	1	1	0	0	18	11.120955	9.5436058	7.7540202	6.1017551	0	0.58587331	5.1699252	88	1.7633066	0.97143716	-0.97143716	0.27094442	0.29609612	51.246323	29.857702	0	0	0	12.949531	0	35.419662	67.767296	0	0	0	13.566921	0	0.87421483	0.55384135	0.064356938	0.12578519	0.44615865	0.061428249	184.29099	116.75388	13.566921	26.516451	94.053558	12.949531	0.972	-0.97299999	0.972	-0.97299999	0.27057612	0.29599178	0.87421483	0.55384135	0.064356938	0.12578519	0.44615865	0.061428249	184.29099	116.75388	13.566921	26.516451	94.053558	12.949531	0.27057612	0.29599178	11.111111	4.3491125	1.9660494	7.6874018	2.9272921	1.2960676	1.4064544	35.210308	17.149691	6.3472238	1	0	0	0	12	13.566921	0	0	0	166.99304	19.649082	0	3.0367999	0	8.3830976	0	0	34.644161	2.7567475	0	105.43027	36.511589	33.326015	6.3509498	23.862217	3.1243138	4.4107962	9.1278973	0	124.29868	22.901968	33.326015	20.309999	0.69542885	210.80743	303.78952	2.3989999	3.2575827	-108.32665	-660.58099	14.02871	-8.4313803	8.4313803	-0.45653999	44.733318	3.8095527	-0.20977122	39.60701	0.063399523	-1.2182074	1.2083277	3.3068638	0.050858267	-3.2618361	39.816784	2.701411	-108.51488	-656.31354	9.3450804	-8.4650097	8.4650097	-0.63086998	0.54370081	1852.7601	2.9613986	3.1469207	-100.37303	-645.7569	1.48112	-8.4119501	8.4119501	-0.60387999	416.55109	266.9101	149.64101	378.88153	37.669556	259.43658	145.60071	117.26907	113.8359	0.64076191	0.35923806	0.90956801	0.090432018	0.62282062	0.34953865	233.72441	0.94664258	0.021504942	3.1478488	1.5089631	0.46161827	223.17188
0	Clc1ccc(cc1)C=C1SC(=S)N(CN(CC)CC)C1=O	89	12	0.5	1	6	3.3263755	8.4742632	997	30	6	38	67.331017	1.7718689	17	7	0.17948718	6	39	3	8	0.20512821	30	0	14.394131	9.5080719	8.3832436	4.0629311	0	340.89899	21	0	15	1	0	0	2	1	0	2	22	15.405413	10.543606	10.045244	5.1970367	0	0.46827638	5.4594316	104	1.8574558	1.3734268	-1.3734268	0.19387917	0.21757185	57.825279	51.725639	31.384512	0	0	12.949531	0	65.357903	111.34772	0	0	0	13.566921	0	0.92295259	0.55286473	0.039420672	0.07704743	0.44713527	0.037626758	317.64105	190.27255	13.566921	26.516451	153.88496	12.949531	1.368	-1.373	1.368	-1.373	0.19444445	0.21777131	0.92295259	0.55286473	0.039420672	0.07704743	0.44713527	0.037626758	317.64105	190.27255	13.566921	26.516451	153.88496	12.949531	0.19444445	0.21777131	17.355371	8.0222225	4.4875345	16.93829	7.8195353	4.3699203	6.3071218	48.71748	27.34252	9.3082981	3	0	0	0	15	44.951431	0	0	0	263.50436	23.601206	0	3.4108	0	11.507411	23.862217	54.889908	3.185575	1.5507339	0	74.073341	17.643185	183.21225	9.4594002	23.862217	6.2486277	0	4.7363091	3.5006065	70.572739	77.791878	183.21225	55.639999	0.81396729	344.1575	418.81168	3.8269999	1.5910612	-158.26891	-1058.1559	40.1315	-8.9250498	8.9250498	-1.30827	42.130142	9.7402267	-0.14908782	32.618134	0.065832213	0.3763499	0.48054281	3.0329056	0.52332544	-3.8074968	32.76722	1.884735	-160.70816	-1053.9138	52.910629	-9.4067802	9.4067802	-1.11562	0.61688286	5912.5615	4.1646161	2.5971525	-145.04663	-1030.5908	33.83585	-9.1195602	9.1195602	-1.76439	568.24304	334.84341	233.39961	537.7406	30.50243	458.06577	320.45767	101.44379	137.60809	0.58926094	0.41073909	0.94632149	0.053678494	0.80610895	0.56394476	353.17126	1.0964137	0.099527672	3.9086227	1.3668753	1.2330925	310.92188
0	ON=C1CCCCC1	89	5	0.40000001	0.66666669	3	2.0596514	5.6422834	64	7	0	19	27.1471	1.4287947	11	1	0.052631579	0	19	1	2	0.10526316	18	0	4.9299612	4.0355339	3.1307135	2.7071068	1	113.16	8	0	6	0	0	0	1	1	0	0	8	5.8199911	4.112884	3.9318516	2.8164966	0	0.8112781	4	34	2.1526299	0.58323163	-0.58323163	0.4228361	0.45605448	49.353413	0	0	0	10.324173	0	0	34.805252	8.701313	10.885262	0	0	11.166143	0	0.82840085	0.52347732	0.089161128	0.17159916	0.47652268	0.082438029	103.74524	65.557968	11.166143	21.490316	59.677586	10.324173	0.58700001	-0.583	0.58700001	-0.583	0.42078364	0.45626071	0.82840085	0.52347732	0.089161128	0.17159916	0.47652268	0.082438029	103.74524	65.557968	11.166143	21.490316	59.677586	10.324173	0.42078364	0.45626071	6.125	3.1111112	1.8	5.4008284	2.6874444	1.52703	1.8143032	19.796722	12.025277	3.2720456	2	0	0	1	5	10.885262	0	0	0	79.042473	6.6995511	16.965525	1.7807	0	2.7567475	25.604103	0	0	19.399862	0	0	94.342026	0	3.3148799	0	19.399862	25.604103	0	0	94.342026	2.7567475	0	32.59	0.69245279	125.23556	163.41908	1.2410001	0.86554664	-62.73996	-284.09146	-29.083611	-9.89995	9.89995	1.13175	7.8823495	2.8090239	-0.14203477	9.54951	0.0148794	-1.386814	0.13480912	0.79685354	0.013079492	-5.4227266	9.6915445	0.52204788	-62.995762	-282.33984	-34.94717	-10.12748	10.12748	0.80111998	0.14981699	445.29361	1.9837036	0.98164201	-57.922295	-276.01312	-18.07165	-10.15733	10.15733	0.76907003	295.84976	218.54607	77.30368	242.22546	53.62429	128.28654	45.068047	141.24239	83.218498	0.73870629	0.26129371	0.81874484	0.18125515	0.43362057	0.15233424	146.41072	0.92813534	0.20049234	1.7250336	1.3023169	0.77240747	121.92188
0	O=C1OC(Cc2cccc(OC)c12)(C(=O)OC)C(=O)OC	89.199997	9	0.44444445	0.80000001	5	2.906611	8.5349388	826	40	6	35	53.267483	1.5219281	14	8	0.22222222	6	36	3	8	0.22222222	27	0	11.796896	8.9391575	6.0588617	3.2011237	1	294.259	21	0	14	0	0	0	0	7	0	0	22	15.620955	9.7925291	9.9955664	4.1556487	0	0.46827638	5.4594316	108	2.2785466	2.219763	-2.219763	0.13747789	0.15637916	92.22506	61.851692	0	0	0	14.708499	29.416998	14.463444	24.509808	0	0	0	43.204517	7.5112681	0.67056561	0.31153786	0.17616299	0.32943437	0.68846214	0.15327139	193.05	89.689041	50.715786	94.841286	198.20224	44.125496	2.22	-2.22	2.22	-2.22	0.13738738	0.15630631	0.67056561	0.31153786	0.17616299	0.32943437	0.68846214	0.15327139	193.05	89.689041	50.715786	94.841286	198.20224	44.125496	0.13738738	0.15630631	17.355371	7.0507812	3.0623817	13.397159	5.3668728	2.3059511	3.4238498	39.589104	25.842897	7.164372	3	0	0	0	10	40.700764	0	0	0	174.62634	62.599041	0	0.49287	10.999887	23.236393	80.724098	0	30.233366	125.02001	0	52.929554	0	5.2434282	6.88765	104.58631	10.999887	0	11.614578	0	71.797958	23.236393	106.1516	88.129997	0.82520419	287.8913	356.58932	1.432	7.6751513	-183.30125	-1198.8263	-227.04233	-9.6288795	9.6288795	-0.73839998	85.791641	28.350834	6.8692541	47.639103	0.11791483	-5.7933216	1.5321131	4.072031	0.47583732	4.0796456	40.769848	7.5455251	-183.95477	-1185.2568	-227.78845	-9.5153999	9.5153999	-0.86932999	1.4523594	2874.1589	3.1252913	7.2843313	-170.39513	-1176.9136	-237.96925	-9.6972799	9.6972799	-0.78946	494.29004	345.36374	148.9263	370.21982	124.07022	766.70752	330.61636	196.43745	436.09113	0.69870669	0.30129334	0.7489931	0.25100693	1.5511287	0.66887122	288.8884	1.1605704	0.12779413	3.1345208	1.6493802	1.120538	253.54688
0	OC1(C)Cc2c1c(C)c(C)c(C)c2C	89.5	6	0.33333334	0.5	4	2.3509555	7.3554702	262	24	6	32	36.835632	1.1511135	18	6	0.18181819	6	33	0	6	0.18181819	27	0	9.6543207	9.2071066	5.1807137	4.9571066	0	190.286	14	0	13	0	0	0	0	1	0	0	15	10.671208	9.6712084	6.3598781	5.8598781	0	0.61744827	4.9068904	80	2.2377255	0.78939378	-0.78939378	0.26680923	0.48630652	81.212875	0	0	0	10.324173	0	0	106.98962	0	0	0	0	0	7.7675405	0.91230142	0.55627912	0.037652731	0.087698594	0.44372088	0.050045867	188.2025	114.75716	7.7675405	18.091713	91.537048	10.324173	0.792	-0.78899997	0.792	-0.78899997	0.26641414	0.48669201	0.91230142	0.55627912	0.037652731	0.087698594	0.44372088	0.050045867	188.2025	114.75716	7.7675405	18.091713	91.537048	10.324173	0.26641414	0.48669201	10.515555	2.9951999	1.2930613	8.7738733	2.46137	1.0502689	1.5425534	35.684273	19.677727	5.8060532	1	0	0	1	13	0	0	0	0	176.10197	0	13.566921	2.9953499	25.385227	0	0	0	19.113449	18.868406	0	0	0	166.63008	5.87818	0	25.385227	0	19.113449	0	18.868406	0	166.63008	20.23	0.64613169	206.29422	294.50034	3	1.4562156	-96.794609	-610.19794	-16.52112	-8.8610697	8.8610697	0.50654	38.954582	7.6277428	-1.0964744	25.45104	0.003014185	-0.8630079	-0.005450467	4.5407801	0.29527378	1.3374556	26.547514	1.4232333	-97.111748	-606.08362	-27.236059	-9.0993004	9.0993004	0.07903	0.3594293	1314.0127	2.6278245	1.3786407	-91.569115	-600.68311	-32.356522	-8.9527102	8.9527102	0.41402	411.22479	282.5899	128.6349	370.01468	41.21014	223.8112	101.49294	153.955	122.31827	0.68719083	0.3128092	0.89978683	0.10021317	0.54425514	0.24680646	241.87796	0.88789034	0.10464139	2.4036026	1.9549128	0.77752513	214.3125
0	CC(C)=C1C2CCC1c1ccccc12	89.5	6	0.33333334	0.5	4	2.4051967	7.340178	263	21	6	30	29.903749	0.99679166	16	2	0.0625	6	32	1	3	0.09375	25	0	8.878315	8.878315	5.5485473	5.5485473	0	184.282	14	0	14	0	0	0	0	0	0	0	16	9.7067423	9.7067423	6.7876935	6.7876935	0	0.64206427	5	80	1.8689307	0.61349118	-0.61349118	0.10115203	0.12275053	51.184631	17.061544	0	0	0	0	0	59.31506	53.436695	0	0	0	0	0	1	0.62294501	0	0	0.37705502	0	180.99792	112.75175	0	0	68.246178	0	0.60799998	-0.61500001	0.60799998	-0.61500001	0.10197368	0.12195122	1	0.62294501	0	0	0.37705502	0	180.99792	112.75175	0	0	68.246178	0	0.10197368	0.12195122	9.2421875	3.25	1.2222222	7.2414808	2.4941916	0.92315674	1.2901171	35.308689	17.491312	5.9065771	0	0	0	0	14	0	0	0	0	166.9191	0	0	3.9976001	0	0	0	0	6.37115	6.37115	8.8215923	70.572739	37.736813	66.652031	5.9531999	0	0	0	21.563892	0	108.30955	0	66.652031	0	0.63412237	180.99792	290.6095	4.5472002	1.9692651	-87.025894	-559.62891	156.55052	-6.8601799	6.8601799	-1.73313	235.93356	195.39221	-0.22665599	30.715973	1.1460687	0.032550339	-5.0750637	18.142565	0.022710292	-3.658967	30.796782	0.63216454	-87.119209	-559.8349	193.28691	-8.7164202	8.7164202	0.17584001	0.032925103	1102.059	2.4454622	2.2433267	-82.476768	-544.57922	99.668991	-8.50665	8.50665	-0.91475999	401.96533	278.03091	123.93443	401.96533	0	169.04279	76.219673	154.09647	92.823112	0.69167882	0.30832118	1	0	0.42054072	0.18961753	226.91855	0.89511597	0.44333437	2.0838482	1.5273395	1.3874962	205.875
0	O=C1C=C2CCCC(OC(=O)C)C2(C)CC1	89.5	8	0.5	1	4	2.7001867	7.7221894	405	26	0	34	45.054482	1.3251319	18	4	0.11428571	0	35	3	4	0.11428571	32	0	9.914979	8.6902342	5.9330087	5.0849338	1	222.284	16	0	13	0	0	0	0	3	0	0	17	11.759149	9.052042	7.5206923	5.5494952	0	0.56510133	5.0874629	84	2.0963714	1.1368918	-1.1368918	0.22809696	0.273745	95.695168	13.4357	0	8.458519	0	14.708499	0	47.060158	20.956217	0	0	0	27.133842	2.503756	0.80715054	0.42467138	0.1288861	0.19284949	0.57532865	0.063963383	185.60576	97.653969	29.637598	44.346096	132.29788	14.708499	1.137	-1.137	1.137	-1.137	0.22779244	0.27352682	0.80715054	0.42467138	0.1288861	0.19284949	0.57532865	0.063963383	185.60576	97.653969	29.637598	44.346096	132.29788	14.708499	0.22779244	0.27352682	12.456747	4.704	2.4882812	10.474344	3.9062507	2.0469606	2.5572135	37.288273	23.509726	6.1393094	2	0	0	0	11	27.133842	0	0	0	164.33493	25.670774	0	2.3975999	0	13.433075	65.19297	0	0	3.185575	0	17.643185	94.342026	66.652031	5.9836001	58.724319	0	0	9.6542244	0	111.98521	13.433075	66.652031	43.369999	0.71519816	229.95186	310.80057	1.522	3.7043054	-124.6488	-801.11005	-131.13535	-10.1072	10.1072	-0.071610004	29.608536	11.238522	-3.1550424	20.995476	0.095681041	-2.9443874	0.31897691	4.1269202	0.11645376	-7.1670403	24.150518	2.6149464	-125.05881	-787.67413	-109.64793	-10.27015	10.27015	-0.31441	0.48903462	1797.5532	2.8437197	3.1822226	-117.0666	-785.73877	-127.775	-10.25925	10.25925	-0.17241	423.54724	314.80029	108.74697	357.57288	65.974388	357.92792	123.6453	206.05331	234.28262	0.74324715	0.25675285	0.84423369	0.15576629	0.84507197	0.29192799	247.66307	0.99790794	0.18608139	2.2978156	1.7808003	0.99121225	222.75
0	Brc1c(Br)c(C)c(Br)c(OC)c1OC	89.5	6	0.33333334	0.5	4	2.3594894	7.3626356	271	25	6	23	40.228386	1.7490603	9	5	0.2173913	6	23	0	5	0.2173913	17	0	12.70838	6	6.1706862	2	0	388.88098	14	3	9	0	0	0	0	2	0	0	14	10.878315	6.4641018	6.5401111	2.5773504	0	0.59167278	4.8073549	68	2.8670244	0.88708293	-0.88708293	0.13723341	0.38801485	65.043678	30.096731	16.917038	0	0	0	0	151.83076	0	0	0	0	0	5.0075121	0.98137748	0.58326799	0.018622506	0.018622506	0.41673198	0	263.88821	156.83827	5.0075121	5.0075121	112.05745	0	0.88800001	-0.88599998	0.88800001	-0.88599998	0.13738738	0.38826185	0.98137748	0.58326799	0.018622506	0.018622506	0.41673198	0	263.88821	156.83827	5.0075121	5.0075121	112.05745	0	0.13738738	0.38826185	12.071428	4.6799998	2.0204082	16.823709	6.6904464	2.9445498	8.0398655	32.595139	17.540863	6.651679	0	0	0	0	10	0	0	0	0	240.56502	21.924551	0	4.5196199	21.999775	0	0	0	3.185575	70.767738	0	9.1653137	0	181.67516	6.9555001	0	21.999775	0	13.672431	9.1653137	0	0	241.95602	18.459999	1.252665	268.89572	310.44293	4.2497401	0.73486459	-129.0546	-647.4848	-31.222651	-9.6488504	9.6488504	-0.72780001	64.090492	5.4890513	3.5499754	36.553349	0.070371278	-1.6832236	1.3849798	3.86411	0.026439756	16.72863	33.003372	0.62660432	-128.57312	-644.38446	-42.89045	-9.6634703	9.6634703	-0.92369998	0.17156351	3521.3159	3.0091522	0.38861421	-123.6703	-641.97437	-27.837	-9.6794004	9.6794004	-0.64927	444.67682	200.9666	243.71021	435.67197	9.0048561	178.45834	215.92725	42.743607	37.468903	0.45193857	0.54806143	0.97974968	0.020250339	0.40132144	0.48558241	265.59637	1.6314902	0.12432726	2.3974679	1.6920455	0.84534889	238.35938
0	O=C(OCC)c1ccc[nH0]c1c1[nH0]cccc1C(=O)OCC	89.5	11	0.45454547	0.83333331	6	3.1159005	8.6586704	1021	34	12	38	61.421246	1.6163486	16	9	0.23076923	12	39	2	9	0.23076923	25	0	12.405736	9.878315	6.9323554	4.5748973	0	300.314	22	0	16	0	0	0	2	4	0	0	23	15.949383	11.120955	10.68507	5.897377	0	0.4530769	5.523562	106	2.0979347	1.9050734	-1.9050734	0.15533839	0.16359243	59.084148	76.973526	13.399102	0	0	29.416998	0	86.514969	0	0	0	0	38.498993	5.0075121	0.76392156	0.42092416	0.14084551	0.23607843	0.57907581	0.095232926	235.97174	130.02148	43.506508	72.923508	178.87378	29.416998	1.904	-1.906	1.904	-1.906	0.15546219	0.16369359	0.76392156	0.42092416	0.14084551	0.23607843	0.57907581	0.095232926	235.97174	130.02148	43.506508	72.923508	178.87378	29.416998	0.15546219	0.16369359	18.340265	9.333333	4.75	13.1461	6.5747046	3.3039994	3.9287148	44.236687	25.879313	8.2891235	4	0	0	0	12	38.498993	0	0	0	211.18391	47.823612	0	2.497	0	49.061989	21.999775	41.852516	54.095581	0	0	110.51495	0	66.652031	7.9380999	69.724205	33.57106	0	6.37115	5.513495	105.00145	57.343445	66.652031	78.379997	0.75846791	308.89526	395.94818	2.07953	1.9210739	-171.87665	-1205.4478	-95.105957	-9.8852596	9.8852596	-0.82748002	61.392799	9.2425127	-0.23962732	38.818207	0.37238869	-1.3484547	0.66046798	3.1826384	0.40261954	9.1165838	39.057835	2.0481863	-172.35382	-1193.0608	-106.55324	-9.8107996	9.8107996	-0.85132003	0.28451198	2757.1953	3.0300233	2.0203595	-157.87718	-1179.5774	-102.60156	-10.02224	10.02224	-0.87919003	500.59036	337.32727	163.26309	425.66589	74.924484	642.27112	311.17944	174.06419	331.09171	0.67385888	0.32614109	0.85032773	0.14967224	1.2830274	0.62162495	326.08594	1.0453089	0.43789905	2.445519	1.9839855	1.6182963	287.29688
0	ClCC(=O)c1cccc(c1)C(=O)CCl	89.5	8	0.5	1	4	2.7419138	7.3118234	311	19	6	22	36.888214	1.6767371	8	4	0.18181819	6	22	2	4	0.18181819	14	0	8.8078985	5.7236147	5.0402899	3.0284741	1	231.07799	14	0	10	2	0	0	0	2	0	0	14	10.552042	6.5520415	6.6850705	4.1161566	0	0.59167278	4.8073549	64	2.454025	1.0190865	-1.0190865	0.17430803	0.28535107	4.4170794	56.148129	0	16.917038	0	0	0	12.254904	36.764713	59.163895	0	0	27.133842	0	0.87249112	0.63589102	0.12750889	0.12750889	0.36410898	0	185.66576	135.31735	27.133842	27.133842	77.482246	0	1.017	-1.0190001	1.017	-1.0190001	0.17502458	0.28557408	0.87249112	0.63589102	0.12750889	0.12750889	0.36410898	0	185.66576	135.31735	27.133842	27.133842	77.482246	0	0.17502458	0.28557408	12.071428	5.7777777	3.2727273	10.842335	5.1435003	2.8936589	3.9833968	28.898344	11.501656	5.7705274	2	0	0	0	10	27.133842	0	0	0	163.05435	16.917038	0	2.5295999	0	11.375222	0	38.366875	54.095581	0	0	70.572739	0	78.297287	5.6543002	47.724434	0	0	6.37115	0	70.572739	49.742096	78.297287	34.139999	0.88584447	212.79959	260.85617	2.5050001	6.7633553	-120.47926	-567.43262	-58.600689	-10.50702	10.50702	-1.1277	36.959507	4.9228668	1.5158777	29.858829	0.001661697	-5.6737628	1.4799188	2.2017877	0.15990037	-1.5055583	28.342953	6.8346472	-119.01459	-559.72803	-56.76799	-10.35251	10.35251	-1.28877	1.3611743	3024.6653	3.6179235	6.3828101	-109.63875	-552.51459	-58.061378	-10.48551	10.48551	-1.11856	418.22678	161.93288	256.29388	367.38107	50.845711	164.68575	261.16348	94.361008	96.47773	0.38718918	0.61281079	0.87842548	0.1215745	0.39377141	0.6244542	224.11928	1.1555705	0.018427294	2.8641913	1.3903375	0.38880587	199.96875
0	O=C1OC(CC)(CC)C2(OC(C)(C)C1CC2)C	89.5	6	0.33333334	0.5	4	2.3484793	7.9525075	412	39	0	41	51.562675	1.2576263	24	7	0.16666667	0	42	1	7	0.16666667	41	0	11.630523	10.405777	6.7310929	5.7104721	1	240.34299	17	0	14	0	0	0	0	3	0	0	18	12.897341	10.483128	7.8013892	5.7551303	0	0.54234898	5.1699252	96	2.4661658	1.2657205	-1.2657205	0.21223031	0.28769004	102.36926	0	0	0	0	14.708499	0	91.048286	37.495354	0	0	0	13.566921	5.0075121	0.87402171	0.55685234	0.070305549	0.12597826	0.44314766	0.055672713	230.9129	147.11807	18.574432	33.282932	117.07777	14.708499	1.266	-1.265	1.266	-1.265	0.21248025	0.28774703	0.87402171	0.55685234	0.070305549	0.12597826	0.44314766	0.055672713	230.9129	147.11807	18.574432	33.282932	117.07777	14.708499	0.21248025	0.28774703	13.432098	4	1.7777778	12.704885	3.7695701	1.6704836	2.817174	43.04903	31.026968	6.6355267	2	0	0	0	13	16.070677	0	0	0	212.48477	17.212255	0	3.0659001	0	7.7454643	45.861992	0	4.4107962	0	0	0	75.473625	166.63008	6.5697999	45.861992	0	4.4107962	0	0	75.473625	7.7454643	166.63008	35.529999	0.68549174	264.19583	350.61401	3.596	4.2423844	-133.7829	-1000.2788	-142.14268	-10.44805	10.44805	1.18088	69.572563	22.450542	-1.0074986	27.969358	0.0602354	2.527822	0.88092738	7.1084247	0.039302871	11.103079	28.976856	3.8748891	-134.28188	-983.16266	-104.68797	-10.78504	10.78504	0.96950001	0.70160168	1537.5334	2.5292778	3.9532678	-126.23436	-984.5249	-145.71329	-10.77846	10.77846	1.07152	430.04434	292.2261	137.81827	385.68604	44.35833	369.95822	174.3401	154.40782	195.61813	0.67952549	0.32047454	0.89685172	0.10314827	0.86027926	0.40540028	273.80334	0.96071148	0.37530556	2.1629307	1.629928	1.3250588	250.17188
0	O=[N+]([O-])c1cccc([N+](=O)[O-])c1COC(=O)Cc1ccccc1	89.5	11	0.45454547	0.83333331	6	3.3500669	8.7531948	1276	33	12	35	60.392223	1.725492	12	7	0.19444445	12	36	3	7	0.19444445	21	0	11.876933	8.5330153	6.5897946	4.7153606	1	316.26898	23	0	15	0	0	0	2	6	0	0	24	16.819626	9.957819	10.986071	6.5244045	0	0.43892586	5.5849624	112	1.8604456	1.9953437	-1.9953437	0.14182167	0.15525012	33.040581	74.362534	2.2085397	0	0	28.107601	0	14.463444	61.274521	0	0	0	81.429016	2.503756	0.62325436	0.5369069	0.28223133	0.37674561	0.4630931	0.094514281	185.34962	159.67073	83.93277	112.04037	137.71925	28.107601	1.9960001	-1.994	1.9960001	-1.994	0.14178357	0.15546639	0.62325436	0.5369069	0.28223133	0.37674561	0.4630931	0.094514281	185.34962	159.67073	83.93277	112.04037	137.71925	28.107601	0.14178357	0.15546639	19.326389	9.4746094	5.7856674	13.451441	6.4759917	3.9003367	3.7874529	41.413517	18.504484	7.9827213	1	0	0	0	14	13.566921	0	0	0	176.80807	98.473457	0	3.05527	0	21.916697	34.862103	101.87002	6.37115	18.868406	0	141.14548	0	26.439754	7.9897799	49.033337	0	101.87002	6.37115	5.513495	180.94014	7.7454643	0	117.94	0.83940935	297.38998	376.77563	3.589	4.7787552	-191.44159	-1220.8677	-18.17552	-9.6367798	9.6367798	-1.6503	57.076237	6.7482724	-8.9112272	33.117558	0.043968096	-7.7681985	1.3553413	3.9953146	0.75101674	11.815784	42.028786	4.7483182	-191.93159	-1206.6924	5.3769002	-9.4759703	9.4759703	-1.73125	1.1816357	4778.3799	3.8869777	4.6252246	-175.27179	-1190.5139	-39.207741	-9.7163296	9.7163296	-1.65414	534.49225	266.68109	267.81119	357.34201	177.15025	532.29547	534.0155	1.1300905	1.7200382	0.49894285	0.50105715	0.66856349	0.33143651	0.9958899	0.99910796	316.93124	1.1551228	0.047092106	3.851279	1.614843	0.83575511	273.79688
0	O=C(NC=1CCCCC=1C)C	89.5	6	0.5	1	3	2.4257765	6.599061	158	12	0	26	35.078751	1.3491826	15	4	0.15384616	0	26	2	4	0.15384616	24	0	7.2366753	6.3284273	4.161231	3.4571068	0	153.22499	11	0	9	0	0	0	1	1	0	0	11	8.2675848	6.5604777	5.1983771	3.8045304	0	0.68403846	4.4594316	50	2.3167651	0.83746082	-0.83746082	0.26496971	0.39407533	85.162636	0	0	8.6190128	12.949531	0	0	53.552929	2.2085397	0	0	0	13.566921	0.13689101	0.84872943	0.39424902	0.077775754	0.1512706	0.60575098	0.073494844	149.54312	69.465279	13.703812	26.653343	106.73118	12.949531	0.83600003	-0.83600003	0.83600003	-0.83600003	0.26555023	0.39473686	0.84872943	0.39424902	0.077775754	0.1512706	0.60575098	0.073494844	149.54312	69.465279	13.703812	26.653343	106.73118	12.949531	0.26555023	0.39473686	9.090909	4.1326532	2.8444445	7.6888099	3.4308429	2.322391	2.3980997	27.743895	18.016106	4.5775194	1	0	0	1	7	13.566921	0	0	5.6825762	124.25941	19.649082	0	1.9705	18.01075	5.2587838	23.862217	0	0	5.9423227	0	0	75.473625	66.652031	4.4984698	23.862217	0	18.01075	5.9423227	0	75.473625	5.2587838	66.652031	29.1	0.66208827	176.19646	231.42683	1.1210001	3.5491555	-81.830971	-441.61121	-50.955891	-8.54916	8.54916	0.57292002	18.95989	14.172113	-3.7572792	13.700583	0.004918363	-0.38753122	0.20651685	1.8480536	0.66315436	-10.972295	17.457863	2.9671478	-82.106529	-437.81424	-42.105122	-8.8992996	8.8992996	0.29282001	0.54961294	959.07526	2.5018516	3.38431	-76.085953	-432.34171	-55.278439	-8.54284	8.54284	0.44881001	359.94278	275.08014	84.86264	306.27298	53.669815	229.96701	70.945168	190.21751	159.02184	0.76423299	0.23576702	0.8508935	0.14910652	0.63889879	0.19710122	194.03622	0.88369828	0.090162106	2.1786273	1.6741115	0.65417647	173.39062
0	O=C1OC(Cc2ccccc12)C(=O)OC	89.5	8	0.5	1	4	2.7017334	7.5227199	350	23	6	25	36.823376	1.4729351	10	3	0.11538462	6	26	2	3	0.11538462	18	0	8.2268515	6.5938582	4.588274	3.1278272	1	206.19699	15	0	11	0	0	0	0	4	0	0	16	10.836499	7.4222851	7.2195454	4.1329932	0	0.59002918	5	76	1.9965916	1.3957169	-1.3957169	0.21122156	0.22680445	44.438282	34.123089	0	4.9049287	0	29.416998	0	14.463444	36.764713	0	0	0	29.637598	2.503756	0.68633133	0.42480671	0.16377525	0.31366864	0.57519329	0.14989339	134.69446	83.369507	32.141354	61.558353	112.8833	29.416998	1.396	-1.397	1.396	-1.397	0.21131805	0.22691482	0.68633133	0.42480671	0.16377525	0.31366864	0.57519329	0.14989339	134.69446	83.369507	32.141354	61.558353	112.8833	29.416998	0.21131805	0.22691482	11.484375	4.8884296	2.3971462	8.4733639	3.5206776	1.6924366	1.9887987	29.235929	16.680071	5.3779683	2	0	0	0	9	27.133842	0	0	0	127.5765	34.424511	0	0.94107002	0	15.490929	52.330643	0	30.233366	54.252274	0	70.572739	0	0	5.1365499	69.724205	0	0	12.839799	0	89.441139	15.490929	35.383869	52.599998	0.79063207	196.25281	260.80017	1.643	5.7905321	-122.61781	-669.89618	-135.28606	-10.07971	10.07971	-0.62994999	40.830364	9.916831	1.8280876	29.478708	0.04566142	-3.2604129	0.62568635	2.1363914	0.19690283	-1.3729137	27.65062	5.865159	-122.99214	-665.75024	-133.50563	-9.9759102	9.9759102	-0.78639001	0.86487389	1408.703	2.6137772	5.4293833	-114.13332	-657.59509	-136.38783	-10.12845	10.12845	-0.67439002	395.23495	254.95505	140.27991	302.58551	92.64946	355.91724	195.97104	114.67513	159.94621	0.6450721	0.3549279	0.76558381	0.23441616	0.90052068	0.49583426	214.81415	1.0742049	0.23300837	2.3955507	1.4585359	1.1563549	191.95312
0	S(C)C(NCC(=O)OC)=C(C#N)C#N	89.5	8	0.5	1	4	2.8518648	7.3083658	339	17	0	23	44.757713	1.9459875	9	9	0.40909091	0	22	2	10	0.45454547	18	2	8.6427755	5.2071066	4.8079343	1.1035534	1	211.245	14	0	8	0	0	0	3	2	0	1	13	10.974691	5.8533711	6.6886005	1.5580782	0	0.56466961	4.7004399	56	3.9104242	1.3606627	-1.3606627	0.20300043	0.23338325	37.793816	43.194866	49.218025	2.2085397	0	14.708499	0	20.72374	0	19.760618	35.484978	0	13.703812	2.503756	0.87080657	0.38519287	0.067728892	0.12919341	0.61480713	0.061464518	208.38458	92.176903	16.207567	30.916067	147.12375	14.708499	1.359	-1.362	1.359	-1.362	0.2030905	0.23348017	0.87080657	0.38519287	0.067728892	0.12919341	0.61480713	0.061464518	208.38458	92.176903	16.207567	30.916067	147.12375	14.708499	0.2030905	0.23348017	14	8.3199997	5.480969	11.023046	6.4191713	4.1632967	5.0542016	27.885138	16.972862	5.520412	3	0	0	1	7	49.051899	0	0	5.6825762	149.91061	25.887869	0	0.142768	18.01075	7.7454643	34.862103	113.76178	0	71.382523	0	0	0	32.21954	5.1786699	34.862103	62.118713	18.01075	37.510975	0	0	26.185041	99.294586	85.910004	0.82536966	239.30064	255.93985	0.141	6.4226065	-112.86517	-571.36047	1.03652	-9.4550896	9.4550896	-1.12755	27.364986	7.7923574	1.4281317	16.06175	0.098967992	-5.4038463	-1.6159751	2.9910824	0.60605979	2.0368035	14.633618	6.2856898	-114.61773	-569.92352	-4.2167201	-9.7259703	9.7259703	-1.08312	0.64570785	1809.2777	2.9265733	6.2163982	-101.66071	-552.32739	11.14447	-9.6051598	9.6051598	-1.48008	424.29843	243.26102	181.0374	381.75809	42.540321	330.59174	246.57294	62.223618	84.018784	0.57332528	0.42667469	0.89973962	0.10026038	0.77914906	0.58113092	236.00969	1.1176984	0.14989652	2.6682475	1.5362647	1.0330513	189
0	O=C(OC)[nH0]1[nH0]c(C)c(c1C)C(=O)OC	89.5	8	0.5	1	4	2.6868186	7.5330367	353	23	5	27	46.833088	1.7345588	12	8	0.2962963	5	27	2	8	0.2962963	20	0	9.02742	6.5	4.2538137	1.75	0	212.205	15	0	9	0	0	0	2	4	0	0	15	11.585422	6.8867512	7.0232744	2.1547005	0	0.56650949	4.9068904	72	2.7151179	1.49642	-1.49642	0.25905749	0.21028252	75.587631	41.199959	0	0	0	14.708499	19.199511	37.495354	0	0	9.4210396	13.566921	16.070677	2.503756	0.71252054	0.34409836	0.13989504	0.28747943	0.65590167	0.14758439	163.70398	79.057747	32.141354	66.049362	150.6956	33.908009	1.495	-1.4960001	1.495	-1.4960001	0.25953177	0.2105615	0.71252054	0.34409836	0.13989504	0.28747943	0.65590167	0.14758439	163.70398	79.057747	32.141354	66.049362	150.6956	33.908009	0.25953177	0.2105615	13.066667	5.3650794	2.5714285	9.7530222	3.9127288	1.8398795	2.5440621	29.249516	20.846483	5.3321838	3	0	0	0	5	36.554882	0	0	0	132.3423	52.314625	0	0.90104002	0	33.501678	21.999775	0	32.561287	70.767738	0	0	0	90.514244	5.0843501	69.724205	18.439579	0	8.69907	0	0	15.0621	137.41977	70.419998	0.8032468	229.75334	264.18405	0.90600002	1.3554118	-130.59285	-705.22156	-99.181267	-10.08526	10.08526	-0.57521999	26.059349	5.5381403	-1.1230686	16.679621	0.001175978	-1.5359697	0.82420617	1.8198591	0.43611792	1.1963472	17.802689	1.7500929	-131.11339	-701.70801	-129.84802	-10.22631	10.22631	-0.64964002	0.20613393	1890.0232	2.9843915	1.5435207	-119.24991	-687.82483	-126.68022	-10.10276	10.10276	-0.72527999	425.20578	327.4212	97.784569	352.25385	72.951942	489.49472	146.28572	229.63664	343.20898	0.77003002	0.22996999	0.82843143	0.17156856	1.1511948	0.34403509	235.62941	1.0887542	0.024377998	3.1317477	1.6558324	0.48897403	194.90625
0	O=C(CC(C(=O)C)C(=O)c1ccccc1)c1ccccc1	89.800003	11	0.45454547	0.83333331	6	3.1949809	8.5023451	954	30	12	37	48.936237	1.322601	16	7	0.18421052	12	38	3	7	0.18421052	23	0	11.782704	10.55796	6.7728915	6.1605191	1	280.323	21	0	18	0	0	0	0	3	0	0	22	15.242276	12.242276	10.092224	8.3601732	0	0.46827638	5.4594316	102	1.9113463	1.4584411	-1.4584411	0.11910343	0.2035999	38.710709	42.653858	8.458519	16.917038	0	0	0	18.747677	122.54904	0	0	0	40.700764	0	0.85903895	0.63032138	0.14096107	0.14096107	0.36967865	0	248.03685	181.99748	40.700764	40.700764	106.74013	0	1.459	-1.457	1.459	-1.457	0.11925977	0.20384352	0.85903895	0.63032138	0.14096107	0.14096107	0.36967865	0	248.03685	181.99748	40.700764	40.700764	106.74013	0	0.11925977	0.20384352	17.355371	8.5850182	5	11.784836	5.7056432	3.2683353	3.2019081	44.754688	20.365313	8.301919	3	0	0	0	15	40.700764	0	0	0	209.92751	25.375559	0	3.3475001	0	17.062834	23.862217	0	58.506378	0	0	176.43184	18.868406	33.326015	8.0333004	71.586647	0	4.4107962	6.37115	0	195.30025	17.062834	33.326015	51.209999	0.71156031	288.73761	393.95535	2.6900001	3.0366328	-151.12253	-1003.9465	-54.591141	-9.8896303	9.8896303	-0.63595003	55.980202	6.6007962	-3.5813496	39.855976	0.050402403	-2.7420452	1.3719867	4.017446	1.3702744	4.0835977	43.437325	2.9033825	-151.4337	-990.32733	-40.398739	-9.6489	9.6489	-0.66031998	0.51541698	3613.6228	3.5903935	2.8483217	-141.33044	-986.06152	-48.676311	-9.9908705	9.9908705	-0.69003999	526.28394	270.08954	256.1944	458.67725	67.606674	394.06064	373.27524	13.895129	20.785383	0.51320118	0.48679882	0.87153953	0.12846047	0.74876052	0.70926589	310.77133	0.98585951	0.1424887	3.2738011	1.8618132	1.2357838	284.34375
0	O=C(O)C1CCCCC1C(=O)OCCO	90	8	0.5	1	4	2.8158534	7.5166616	378	20	0	31	44.751163	1.443586	16	7	0.22580644	0	31	2	7	0.22580644	29	0	8.5165129	6.3973413	5.1680622	3.7271802	1	216.233	15	0	10	0	0	0	0	5	0	0	15	11.259149	6.5520415	7.1639023	3.8164966	0	0.56650949	4.9068904	68	2.4776928	1.7514457	-1.7514457	0.15193063	0.22423019	42.653858	46.96413	0	0	20.648346	29.416998	0	17.402626	17.402626	0	0	0	27.133842	18.038837	0.56643236	0.36409664	0.20564699	0.43356767	0.63590336	0.22792068	124.42324	79.977928	45.17268	95.238022	139.68333	50.065342	1.751	-1.751	1.751	-1.751	0.1519132	0.22444318	0.56643236	0.36409664	0.20564699	0.43356767	0.63590336	0.22792068	124.42324	79.977928	45.17268	95.238022	139.68333	50.065342	0.1519132	0.22444318	13.066667	6.5540166	3.8109641	11.49184	5.7074351	3.2919924	4.3725953	32.278687	21.323313	5.3316135	4	0	0	3	8	13.566921	0	0	0	111.76801	31.920755	40.700764	0.4129	25.385227	15.490929	58.724319	67.237747	8.8215923	0	0	0	75.473625	0	5.1128602	58.724319	25.385227	34.206818	0	0	75.473625	57.343445	0	83.830002	0.78814971	219.66127	274.35522	0.176	5.6081023	-134.64124	-780.11902	-247.75571	-10.87638	10.87638	0.92282999	19.983639	6.5004888	-2.5375135	16.913471	0.070072249	-6.396481	0.4031662	2.5826902	0.501674	-6.4862494	19.450983	4.7374387	-135.19916	-769.8205	-225.04874	-11.05357	11.05357	0.77442998	0.94364172	1697.2607	2.8016462	5.3203316	-125.81395	-765.55206	-230.51614	-10.97424	10.97424	0.8229	408.06454	294.47992	113.58464	261.64941	146.41512	515.63434	198.8867	180.89528	316.74762	0.7216503	0.27834967	0.64119619	0.35880384	1.2636096	0.48739028	238.54395	1.0678172	0.13164942	2.6691787	1.3703004	0.96847212	202.5
0	S=C(Oc1ccc2ccccc2c1)N(C)C	90	9	0.44444445	0.80000001	5	2.9649563	7.6783481	458	22	10	29	44.670017	1.5403454	13	5	0.16666667	11	30	1	5	0.16666667	18	0	10.121658	8.0414515	5.4540386	3.3153841	0	231.319	16	0	13	0	0	0	1	1	0	1	17	11.543606	9.2591486	7.6647038	4.7828231	0	0.56510133	5.0874629	80	1.8193073	0.96382958	-0.96382958	0.13783582	0.32132861	25.592316	53.241814	31.384512	0	0	0	0	75.404266	61.274521	0	0	0	0	2.503756	0.98996091	0.5580669	0.010039071	0.010039071	0.44193313	0	246.89743	139.18254	2.503756	2.503756	110.21864	0	0.95999998	-0.963	0.95999998	-0.963	0.13854167	0.32191071	0.98996091	0.5580669	0.010039071	0.010039071	0.44193313	0	246.89743	139.18254	2.503756	2.503756	110.21864	0	0.13854167	0.32191071	12.456747	5.5576558	3.25	10.003442	4.392468	2.5379627	2.7462373	36.350307	19.24769	6.9284391	1	0	0	0	11	31.384512	0	0	0	182.87546	25.887869	0	2.8371	10.999887	5.8955159	0	0	0	65.794373	0	128.64822	0	50.435455	7.0862002	0	14.124202	0	5.2434282	5.1459289	123.50229	2.7712021	110.9864	44.560001	0.72904032	249.40118	317.29248	3.1989999	3.4138935	-111.14454	-660.93878	46.265808	-8.5910902	8.5910902	-0.47141999	61.192719	12.652435	-1.0065147	41.255764	0.030049097	-2.2201347	0.075203575	4.7905884	0.042943098	2.3886776	42.26228	2.9923401	-112.85212	-659.61694	31.51639	-8.7334995	8.7334995	-0.57756001	0.37135053	2525.5139	3.3042221	4.4769974	-103.23029	-644.27338	43.055569	-8.6660204	8.6660204	-0.61540997	465.71237	296.74896	168.96341	465.71237	0	284.879	162.71176	127.78556	122.16724	0.63719368	0.36280635	1	0	0.6117059	0.34938252	263.37912	0.98263747	0.060253091	3.5928116	1.3326223	0.88190967	235.40625
0	S1c2[nH0][nH0]c([nH0]2NC1CCC)c1ccc(OCC)cc1	90	13	0.46153846	0.85714287	7	3.3233962	8.3110723	873	28	11	38	63.059628	1.6594639	18	7	0.175	11	40	0	7	0.175	29	0	12.482706	9.0080719	7.8128166	4.3938289	0	290.39099	20	0	14	0	0	0	4	1	0	1	22	13.949383	9.8364992	9.8131933	5.2887883	0	0.49991596	5.4594316	104	1.5186418	1.445347	-1.445347	0.14387149	0.23867199	44.8624	58.389538	8.6190128	11.190562	13.166624	0	0	76.468605	47.20961	18.842079	0	3.8753545	0	2.503756	0.93144917	0.52222037	0.022372833	0.068550847	0.47777966	0.046178017	265.58182	148.8994	6.3791108	19.545734	136.22813	13.166624	1.443	-1.446	1.443	-1.446	0.14414415	0.23858921	0.93144917	0.52222037	0.022372833	0.068550847	0.47777966	0.046178017	265.58182	148.8994	6.3791108	19.545734	136.22813	13.166624	0.14414415	0.23858921	14.917356	6.8400002	3.2766211	12.61516	5.7300887	2.7260408	3.6142993	44.744274	26.513725	8.14217	2	0	0	1	12	18.842079	0	0	9.4210396	206.37111	35.319462	0	2.8912001	10.999887	52.990814	2.3471277	20.926258	0	0.69307917	0	76.086235	37.736813	104.115	8.0541697	0	46.102474	0.69307917	7.5905557	23.401724	108.30955	20.926258	98.871574	51.970001	0.76213068	285.12753	381.02521	3.516	5.6097755	-146.55122	-961.36298	90.744827	-8.3889599	8.3889599	-0.43869001	41.378075	17.086885	1.0670923	28.069473	0.036831517	-0.04177621	-0.94928503	4.9010663	0.28441298	-7.7668996	27.002382	5.0600677	-148.44926	-957.99701	37.191639	-8.7744703	8.7744703	-0.54474998	0.28214076	5042.9326	4.1672544	6.0504918	-132.79457	-934.81482	67.845688	-8.7690601	8.7690601	-0.76696002	553.06366	348.36758	204.69608	532.00726	21.056381	502.69443	295.99051	143.67151	206.7039	0.62988698	0.37011304	0.96192777	0.038072255	0.9089269	0.53518343	319.41037	1.0445132	0.023420023	4.6072483	1.5664535	0.70507491	278.01562
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(OCC)[nH0]1c2ccccc2c(C)c1C	90	8	0.5	1	4	2.6465778	8.7357864	813	51	15	50	89.894211	1.7978842	18	10	0.19607843	16	51	4	10	0.19607843	31	0	17.173264	11.671208	9.0467739	5.6891575	0	446.37198	32	0	19	0	0	0	4	9	0	0	33	24.162407	13.1459	15.005014	7.4779639	0	0.3448742	6.044394	160	0.0000000106	3.0283902	-3.0283902	0.12282418	0.11537386	47.296566	92.367844	0	0	18.782692	6.6995511	32.598614	70.706474	36.764713	0	0	13.566921	104.2969	7.7675405	0.57360297	0.5410322	0.29159105	0.426397	0.45896778	0.13480596	247.13559	233.10255	125.63136	183.71222	197.74527	58.080856	3.0280001	-3.026	3.0280001	-3.026	0.12285337	0.11533377	0.57360297	0.5410322	0.29159105	0.426397	0.45896778	0.13480596	247.13559	233.10255	125.63136	183.71222	197.74527	58.080856	0.12285337	0.11533377	28.23875	12.63015	6.7898021	20.199871	8.9294434	4.7607775	5.6366749	57.060272	28.299726	10.792149	2	0	0	1	15	13.566921	0	0	0	221.63597	165.45268	13.566921	4.37954	25.385227	30.472578	10.999887	173.73128	5.9423227	0	0	110.57621	0	137.35393	11.1902	56.118954	27.284319	152.80502	11.185751	12.987344	105.85911	28.242895	99.978043	188.92	0.8601979	430.84781	518.91779	4.8210001	1.2883881	-276.69955	-2043.4937	-31.575211	-8.5219498	8.5219498	-2.56902	69.998962	15.391152	-19.446039	41.087997	0.062419266	-11.678627	2.0005078	6.7217903	2.2325723	4.7350984	60.534035	0.84949517	-277.52246	-2011.8424	-14.30003	-8.6478596	8.6478596	-2.7058699	0.22821836	11343.974	5.0412025	0.84194654	-252.02296	-2001.4448	-97.611504	-8.5893097	8.5893097	-2.5873101	683.09552	322.08167	361.01389	403.64294	279.45261	975.26331	1092.428	38.93222	117.16474	0.47150308	0.52849692	0.59090263	0.40909737	1.4277114	1.5992316	442.05679	1.1795619	0.061053377	4.5920439	1.9037005	1.1346473	378.42188
0	ClC1(Cl)C(=O)C(Cl)(Cl)C2OC1C=C2C	90.199997	5	0.40000001	0.66666669	3	2.1024513	7.3818145	242	28	0	20	36.928787	1.8464394	6	1	0.047619049	0	21	2	1	0.047619049	19	0	10.084121	4.7320509	5.4313493	2.4880338	0	275.94598	14	0	8	4	0	0	0	2	0	0	15	10.723615	5.0165076	6.2757277	2.8818808	0	0.61744827	4.9068904	82	2.4019337	1.1410427	-1.1410427	0.18383765	0.31398058	12.796158	12.796158	9.8098574	0	8.458519	0	0	20.956217	130.58269	0	0	0	13.566921	2.503756	0.88400644	0.79259169	0.075994968	0.11599359	0.20740831	0.039998621	186.94109	167.60959	16.070677	24.529196	43.860695	8.458519	1.1440001	-1.1390001	1.1440001	-1.1390001	0.18356644	0.31431079	0.88400644	0.79259169	0.075994968	0.11599359	0.20740831	0.039998621	186.94109	167.60959	16.070677	24.529196	43.860695	8.458519	0.18356644	0.31431079	10.515555	2.7692308	1.2222222	13.801505	3.7119193	1.664672	3.6592908	28.404758	11.113242	5.5349631	2	0	0	0	11	16.070677	0	0	0	182.6703	8.458519	0	2.6306	0	5.6876111	47.799404	0	0	3.185575	0	17.643185	0	189.92059	5.6299	34.862103	0	0	16.122873	0	17.643185	5.6876111	189.92059	26.299999	1.0980757	211.47028	251.29959	3.39972	3.9056895	-140.55833	-694.034	-56.026489	-10.48741	10.48741	-0.60759997	37.666328	14.565446	3.9575591	17.973709	0.17267425	-3.1797445	0.246488	3.3468983	0.13038468	1.3611113	14.01615	4.1521034	-137.43269	-684.13989	-59.909271	-10.93058	10.93058	-1.14131	0.729029	1706.3384	2.4866836	3.1978245	-125.48429	-677.02069	-68.427139	-10.41259	10.41259	-0.56550997	380.77774	104.03338	276.74435	342.66916	38.108566	119.01418	315.21182	172.71097	196.19763	0.27321288	0.72678715	0.89991915	0.10008086	0.31255552	0.82781053	221.44254	1.3857929	0.28636169	1.8586104	1.399932	0.99459398	199.125
0	O(C)c1cc2CCNC(C)c2cc1OCc1ccccc1	90.5	11	0.45454547	0.83333331	6	3.2281272	8.4846039	960	32	12	42	57.180016	1.361429	21	6	0.13636364	12	44	0	6	0.13636364	32	0	12.556619	11.240123	7.3859167	5.6385164	0	283.371	21	0	18	0	0	0	1	2	0	0	23	14.656489	12.53517	10.275188	7.3433366	0	0.48250595	5.523562	108	1.5483328	1.4847596	-1.4847596	0.082511067	0.23258463	71.193642	70.401314	25.536053	0	0	0	0	58.584419	61.274521	0	0	0	0	5.1444035	0.98239028	0.42789677	0.017609717	0.017609717	0.57210326	0	286.98996	125.00334	5.1444035	5.1444035	167.13101	0	1.489	-1.484	1.489	-1.484	0.082605779	0.23247978	0.98239028	0.42789677	0.017609717	0.017609717	0.57210326	0	286.98996	125.00334	5.1444035	5.1444035	167.13101	0	0.082605779	0.23247978	15.879017	7.5130072	3.8548484	12.495752	5.8362045	2.9648097	3.4727507	48.386654	27.449347	8.496398	1	0	0	1	16	0	0	0	0	247.21799	21.924551	5.6825762	3.8427701	40.010525	0	0	18.439579	9.5567245	54.252274	0	123.50229	3.9819686	64.739128	8.4205704	0	21.999775	18.01075	24.025549	0	163.29695	18.439579	68.709885	30.49	0.68425167	292.13434	414.13272	3.5787399	2.5399666	-149.20084	-1049.234	-26.46789	-8.8397703	8.8397703	0.11846	73.088715	12.955189	2.9166281	52.19606	0.075222485	-1.3689418	0.68938977	4.9622192	0.2837083	2.2106345	49.27943	2.4399002	-149.58377	-1040.2911	-28.78603	-8.8570995	8.8570995	-0.16257	0.5885542	4208.2441	3.8536544	2.3391216	-138.98694	-1031.8221	-28.789721	-8.9971504	8.9971504	0.01393	552.52106	388.9942	154.47679	537.92462	14.596397	579.2124	229.24356	234.51743	349.96881	0.7040351	0.27958536	0.97358221	0.026417812	1.0483083	0.41490465	328.80157	0.96369326	0.04636582	3.6719372	2.0866079	0.79066807	294.04688
0	S=C=Nc1cc(OC)c(OC)cc1C(c1oc(C)cc1)c1oc(C)cc1	90.5	10	0.5	1	5	3.1061199	9.1677961	1519	40	16	45	71.984207	1.599649	19	10	0.21276596	16	47	2	11	0.23404256	29	0	15.846403	12.541451	8.4429207	5.342093	0	369.44098	26	0	20	0	0	0	1	4	0	1	28	18.681435	14.1459	12.566412	7.0873537	0	0.41210872	5.8073549	134	1.8412887	2.0319731	-2.0319731	0.0793119	0.22824815	75.587631	62.14957	50.751118	31.384512	0	0	0	113.23331	22.275568	0	0	5.6825762	0	10.015024	0.95769745	0.40747753	0.042302549	0.042302549	0.59252244	0	355.38171	151.20648	15.6976	15.6976	219.87283	0	2.0339999	-2.0320001	2.0339999	-2.0320001	0.079154372	0.22834645	0.95769745	0.40747753	0.042302549	0.042302549	0.59252244	0	355.38171	151.20648	15.6976	15.6976	219.87283	0	0.079154372	0.22834645	20.727041	9.4674559	4.716269	15.780857	7.1239133	3.519043	4.3239021	55.077068	30.894934	10.44305	2	0	0	0	13	37.067089	0	0	0	251.67737	67.465691	0	5.19314	21.999775	13.945737	0	0	24.980858	106.56796	4.4107962	105.85911	0	125.08766	10.2068	19.014692	38.785305	0	39.87851	2.7567475	105.85911	13.945737	182.6118	89.190002	0.75996274	371.07932	486.1304	4.3977399	1.8217893	-195.17455	-1476.936	-4.8920698	-8.64958	8.64958	-0.74041998	59.138222	12.806966	-0.17754368	31.641903	0.040869042	-5.8914943	0.76680845	3.7938452	5.1967497	10.087831	31.819447	1.6457342	-197.17662	-1463.7363	-34.206982	-8.8136196	8.8136196	-0.81379998	1.238261	5150.0659	3.7336521	2.5558393	-181.32742	-1449.3152	-19.544279	-8.8937397	8.8937397	-1.0103101	653.6947	478.14017	175.55453	632.29517	21.399508	972.53711	356.72684	302.58563	615.81024	0.73144263	0.2685574	0.96726376	0.032736242	1.4877542	0.5457086	400.26999	1.0388043	0.40693393	3.0543036	2.0817299	1.9483824	355.64062
0	S=C1Oc2ccccc2C=C1C(=O)OCC	90.5	9	0.44444445	0.80000001	5	2.8491554	7.7021065	431	24	6	26	41.217712	1.5852968	10	4	0.14814815	6	27	3	4	0.14814815	18	0	9.5433483	7.0938582	5.3293514	3.6118073	0	234.27499	16	0	12	0	0	0	0	3	0	1	17	11.543606	8.1293917	7.7195454	4.8400998	0	0.56510133	5.0874629	80	1.9593147	1.1725328	-1.1725328	0.25192633	0.27294213	25.43928	55.476055	31.384512	0	0	14.708499	0	43.257484	36.764713	0	0	0	13.566921	5.0075121	0.85247254	0.43703216	0.082331665	0.14752747	0.56296784	0.065195814	192.32204	98.596634	18.574432	33.282932	127.00835	14.708499	1.171	-1.173	1.171	-1.173	0.25192145	0.27280477	0.85247254	0.43703216	0.082331665	0.14752747	0.56296784	0.065195814	192.32204	98.596634	18.574432	33.282932	127.00835	14.708499	0.25192145	0.27280477	12.456747	5.5576558	2.8311112	9.5673075	4.1867099	2.1018682	2.5034714	33.093929	16.86207	6.3945518	2	0	0	0	9	44.951431	0	0	0	134.92648	38.609112	0	2.1249001	10.999887	10.945494	34.862103	20.926258	3.185575	3.185575	0	70.572739	17.643185	83.761475	6.4278998	34.862103	10.999887	0	11.614578	0	70.572739	49.514938	78.518044	67.620003	0.80038655	225.60498	292.7023	2.059	4.5158415	-122.62979	-683.99084	-45.832249	-8.9671402	8.9671402	-1.55715	48.317471	14.450006	-0.35855824	29.542004	0.10720011	-1.9492172	0.32312286	1.8382875	0.12466241	2.0568492	29.900562	4.9957805	-124.43417	-680.55908	-62.129299	-9.0581703	9.0581703	-1.44174	0.1656893	2250.9297	3.0996881	5.4610577	-114.51378	-668.39612	-37.802261	-9.1670599	9.1670599	-1.90738	441.55957	299.48523	142.07434	403.56741	37.992172	350.6972	166.6532	157.41089	184.04401	0.67824423	0.32175577	0.91395915	0.086040869	0.79422396	0.37741953	244.90559	1.1062121	0.039839633	3.3824015	1.3832519	0.67512292	211.78125
0	O=C(OC)C1CC(c2ccccc21)c1ccccc1	90.5	9	0.44444445	0.80000001	5	2.9026659	8.2253933	659	30	12	35	44.038036	1.2582296	16	4	0.10810811	12	37	1	4	0.10810811	24	0	10.874456	10.05796	6.5257277	5.7092309	1	252.31299	19	0	17	0	0	0	0	2	0	0	21	13.242276	11.53517	9.3088617	7.6161566	0	0.51875818	5.3923173	100	1.7371083	1.2544111	-1.2544111	0.21477659	0.25355905	42.0592	51.184631	0	0	0	14.708499	0	15.326932	110.29414	0	0	0	13.566921	2.503756	0.87670779	0.56757504	0.064374357	0.12329224	0.43242496	0.058917876	218.8649	141.69174	16.070677	30.779177	107.95233	14.708499	1.255	-1.253	1.255	-1.253	0.21434262	0.25379092	0.87670779	0.56757504	0.064374357	0.12329224	0.43242496	0.058917876	218.8649	141.69174	16.070677	30.779177	107.95233	14.708499	0.21434262	0.25379092	13.959184	6.1854935	2.7412255	10.124633	4.3990541	1.9197056	2.3441477	42.192688	20.365313	7.6164737	1	0	0	0	16	13.566921	0	0	0	204.78607	17.212255	0	3.4788001	0	7.7454643	34.862103	0	9.5567245	35.383869	8.8215923	158.78867	18.868406	0	7.4101	34.862103	0	0	18.378317	0	177.65706	7.7454643	35.383869	26.299999	0.69329357	249.64407	363.93384	3.7850001	1.6845109	-131.71045	-868.21375	-37.38723	-9.3541498	9.3541498	0.28536001	54.648197	10.316395	-0.40293768	37.017117	0.075742178	-0.58577347	0.26860911	3.7442503	0.23663193	3.2260852	37.420055	1.5298166	-131.98116	-862.3631	-35.202702	-9.28897	9.28897	0.065099999	0.22031537	2701.7583	3.2723024	1.7476947	-123.4842	-853.69849	-36.05101	-9.4595299	9.4595299	0.17895	490.79187	321.51053	169.28133	459.1842	31.607662	403.49573	212.10951	152.2292	191.3862	0.65508527	0.3449147	0.93559867	0.064401358	0.82213205	0.43217814	286.60349	0.97565293	0.14769781	2.833832	2.0613012	1.0890833	258.60938
0	ClC(SC)=N[S+2]([O-])([O-])c1ccc(C)cc1	90.5	9	0.44444445	0.80000001	5	2.8622742	7.5042858	378	20	6	25	50.347797	2.013912	10	5	0.2	6	25	1	6	0.23999999	18	0	10.656494	5.809401	7.1091332	2.3213673	0	263.76901	15	0	9	1	0	0	1	2	0	2	15	11.474691	6.5604777	6.9535255	3.2103434	0	0.56650949	4.9068904	72	2.4748309	1.0186231	-1.0186231	0.28296039	0.22512914	50.102123	27.167152	10.986819	0	0	4.1846013	0	66.189766	29.581947	19.760618	8.0752068	32.016521	0	0	0.85406584	0.62735254	0.12906519	0.14593416	0.37264743	0.016868988	211.86363	155.62405	32.016521	36.201126	92.440697	4.1846013	1.018	-1.017	1.018	-1.017	0.28290766	0.22517207	0.85406584	0.62735254	0.12906519	0.14593416	0.37264743	0.016868988	211.86363	155.62405	32.016521	36.201126	92.440697	4.1846013	0.28290766	0.22517207	13.066667	5.3650794	3.8109641	14.122987	5.8323126	4.1622787	5.4913116	33.191929	21.42807	6.5553656	3	0	0	0	10	40.091728	0	0	0	179.76265	21.092428	0	2.4135201	0	49.608627	6.6407428	0	3.185575	48.421684	0	70.572739	0	104.6942	6.51688	48.171688	15.179776	1.5507339	3.185575	0	70.572739	1.4369382	143.02612	46.5	0.9139604	248.06476	288.60004	3.8	6.7576241	-125.73105	-669.05524	-34.362259	-9.8159504	9.8159504	-0.91500998	20.899141	4.7860312	-2.529902	19.33197	0.018365189	-6.870554	-0.024154153	1.551121	0.71051776	-4.7641926	21.861872	7.4927316	-127.90347	-665.45691	88.800201	-10.26731	10.26731	-1.7408201	1.780998	2585.1226	3.1306081	5.9517193	-115.27152	-642.83881	-38.283691	-9.59624	9.59624	-0.91658002	453.84543	216.31607	237.52936	398.19	55.655426	220.20976	241.56735	21.213284	21.357594	0.47662941	0.52337062	0.87736923	0.1226308	0.48520872	0.53226793	258.45505	1.2211528	0.14034581	2.9733334	1.4424739	1.1138927	216
0	ClC1(Cl)CC(C)=C(C)CC(Cl)(Cl)C1=O	90.5	5	0.2	0.25	4	2.1872056	7.3777933	256	26	0	24	40.290493	1.6787705	10	2	0.083333336	0	24	2	2	0.083333336	22	0	10.858035	5.9142137	5.6361246	3.1642137	0	275.98999	14	0	9	4	0	0	0	1	0	0	14	11.146264	6.1462646	6.166338	3.5889876	0	0.59167278	4.8073549	74	2.9801962	0.88728034	-0.88728034	0.23055255	0.32801434	60.056488	0	0	0	8.458519	0	0	37.495354	122.74487	0	0	0	13.566921	0	0.90910679	0.71725655	0.055987127	0.090893216	0.28274348	0.034906093	220.29671	173.80714	13.566921	22.02544	68.515007	8.458519	0.88300002	-0.88499999	0.88300002	-0.88499999	0.23216309	0.32881355	0.90910679	0.71725655	0.055987127	0.090893216	0.28274348	0.034906093	220.29671	173.80714	13.566921	22.02544	68.515007	8.458519	0.23216309	0.32881355	12.071428	3.5387523	2.3431952	15.843565	4.7433977	3.1914423	5.3680234	32.02993	13.57007	6.0577912	1	0	0	0	12	13.566921	0	0	0	213.17876	8.458519	0	4.0335002	0	5.6876111	23.862217	0	0	6.37115	0	0	37.736813	223.24661	6.1489	23.862217	0	0	6.37115	0	37.736813	5.6876111	223.24661	17.07	0.98934102	242.32214	278.96344	3.94172	4.4802518	-134.6564	-695.18732	-49.822102	-9.8949604	9.8949604	-0.5406	39.565479	9.7547779	2.0919249	23.517406	0.31800258	-2.491148	0.11633898	4.4702029	0.17022201	1.3887517	21.425482	4.6524415	-131.5088	-683.92151	-43.058689	-10.47905	10.47905	-1.10087	0.83530444	1891.9814	2.6182539	3.9162641	-120.6176	-679.27576	-62.091549	-9.9401398	9.9401398	-0.50527	404.38657	139.63646	264.75012	378.28564	26.100946	123.299	234.30385	125.11366	111.00485	0.3453044	0.65469563	0.93545544	0.064544536	0.30490378	0.57940561	243.00194	1.2702883	0.22630115	1.8982831	1.7010992	0.90303457	217.26562
0	Clc1cc(Cl)c([N+](=O)[O-])c(c1)C=O	90.5	6	0.5	1	3	2.3759966	7.1314049	230	19	6	16	32.838741	2.0524213	3	2	0.125	6	16	2	2	0.125	8	0	7.6717963	3.7320509	3.9017265	1.9433757	1	220.011	13	0	7	2	0	0	1	3	0	0	13	10.008072	4.4307213	6.0577493	2.7079082	0	0.6193822	4.7004399	62	2.698642	1.0168937	-1.0168937	0.29445481	0.2905601	4.5197463	14.767345	8.7851324	18.504883	0	6.6995511	0	24.509808	59.163895	0	0	0	47.497971	0	0.70616424	0.71115673	0.25751367	0.29383579	0.28884327	0.036322102	130.25081	131.17168	47.497971	54.197521	53.276661	6.6995511	1.016	-1.015	1.016	-1.015	0.29429135	0.29064038	0.70616424	0.71115673	0.25751367	0.29383579	0.28884327	0.036322102	130.25081	131.17168	47.497971	54.197521	53.276661	6.6995511	0.29429135	0.29064038	11.076923	4.4814816	2.4793389	9.7613649	3.9042606	2.1391208	2.9316087	22.186378	6.333621	4.7642493	1	0	0	0	9	13.566921	0	0	0	128.11542	40.6306	0	2.7667	0	7.0856161	20.14522	50.935009	27.047791	0	0	42.287582	0	81.054039	4.9183898	30.947832	0	50.935009	3.185575	9.7579603	35.286369	0	98.442505	62.889999	1.0462174	184.44833	210.29185	3.0220001	3.7065349	-123.55007	-537.04694	-7.4502101	-10.66978	10.66978	-1.65704	31.717211	4.5682087	-4.6557117	17.760426	0.059091121	-4.6701851	0.87131757	1.2625113	0.086771645	7.1956577	22.416136	3.4254863	-122.08442	-531.74707	2.37044	-10.91171	10.91171	-1.94344	0.80774915	1616.3314	2.7104599	4.0415635	-110.51888	-520.12134	-22.127131	-10.31328	10.31328	-1.6262701	352.54456	86.324486	266.22009	245.82455	106.72001	87.705681	270.21338	179.89558	182.50771	0.2448612	0.75513881	0.69728649	0.30271354	0.24877898	0.7664659	188.76714	1.354565	0.043449018	1.8726089	1.6541559	0.39033464	162.42188
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(OCCOC(=O)C)cc1OCCOC(=O)C	90.5	14	0.5	1	7	3.5748138	9.1125689	1859	35	6	42	73.955078	1.7608353	16	14	0.33333334	6	42	4	14	0.33333334	32	0	13.960038	8.9831276	7.2116561	3.6547005	1	372.28598	26	0	14	0	0	0	2	10	0	0	26	19.689871	9.7067423	12.218122	4.4543605	0	0.39124358	5.7004399	120	2.6290443	2.8620234	-2.8620234	0.10737424	0.11744183	75.342575	122.77	0	16.917038	0	29.416998	13.399102	0	0	0	0	0	94.995941	10.015024	0.59260207	0.28940067	0.28940067	0.40739793	0.71059936	0.11799728	215.02962	105.01096	105.01096	147.82706	257.84573	42.816101	2.8610001	-2.8599999	2.8610001	-2.8599999	0.10730514	0.11748252	0.59260207	0.28940067	0.28940067	0.40739793	0.71059936	0.11799728	215.02962	105.01096	105.01096	147.82706	257.84573	42.816101	0.10730514	0.11748252	24.038462	12.456747	9.1745148	18.636497	9.5523195	6.9804387	6.8469911	45.528687	29.583311	8.3549414	2	0	0	0	10	27.133842	0	0	0	186.72385	137.61026	0	1.3868001	21.999775	29.662161	69.724205	185.57504	0	0	0	35.286369	0	82.652382	8.4006796	83.895439	21.999775	101.87002	10.486856	5.513495	35.286369	99.195961	66.652031	162.7	0.89253533	362.85669	417.11066	1.0514801	8.1813183	-243.88699	-1566.4952	-209.51083	-10.72181	10.72181	-1.64043	67.107941	14.374599	-7.9733911	30.599876	0.17070153	-3.6654699	1.4972384	2.4634213	1.5255097	18.002102	38.573269	7.5776687	-244.79149	-1551.1105	-188.90482	-10.65716	10.65716	-1.82048	1.4803607	8128.938	4.6728148	8.0860376	-223.77908	-1535.9625	-228.71262	-10.8996	10.8996	-1.69414	638.18054	407.41687	230.76369	372.16437	266.0162	1165.6198	659.98413	176.6532	505.63556	0.63840377	0.36159623	0.58316469	0.41683531	1.8264732	1.0341651	371.55493	1.23248	0.042931512	4.161808	2.5388088	0.86232334	302.0625
0	Clc1ccc(cc1)C=C(C#N)C#N	90.5	8	0.5	1	4	2.8029203	7.0672078	270	15	6	18	28.229729	1.5683182	5	3	0.16666667	6	18	1	4	0.22222222	9	2	7.415072	5.3867512	3.9128778	2.8987174	0	188.61699	13	0	10	1	0	0	2	0	0	0	13	9.681798	6.6817985	6.2575502	4.2659864	0	0.6193822	4.7004399	58	2.2387776	0.7056734	-0.7056734	0.18236901	0.26945862	4.5197463	21.326929	42.807552	0	0	0	0	38.973251	54.091755	0	35.484978	0	0	0	1	0.65186226	0	0	0.34813774	0	197.20421	128.54999	0	0	68.654228	0	0.704	-0.70599997	0.704	-0.70599997	0.18323864	0.26912183	1	0.65186226	0	0	0.34813774	0	197.20421	128.54999	0	0	68.654228	0	0.18323864	0.26912183	11.076923	5.671875	3.7037036	7.410768	3.6519501	2.3074565	2.0818274	25.313965	7.2060351	5.301806	2	0	0	0	11	35.484978	0	0	0	158.16026	0	0	2.7968681	0	0	0	95.322205	3.185575	3.185575	0	74.073341	17.643185	39.148643	5.0995002	0	62.118713	0	39.574642	3.5006065	70.572739	17.643185	39.148643	47.580002	0.79037392	197.20421	238.64273	2.2079999	3.2246683	-92.555183	-422.34482	97.619278	-9.8833904	9.8833904	-1.14257	26.222054	1.877058	-0.16734917	17.771391	0.005038758	-2.3197756	0.04169156	1.5628908	0.056922872	4.9639826	17.938742	3.0137022	-91.723022	-418.90204	93.555267	-10.0129	10.0129	-1.19136	0.36808512	1859.7644	3.1400642	3.5579798	-82.387566	-408.05234	106.97588	-9.7076397	9.7076397	-1.29211	387.35956	153.48103	233.87854	387.35956	0	108.05064	165.11824	80.397507	57.0676	0.39622366	0.60377634	1	0	0.27894145	0.42626607	204.83266	1.0904686	0.10457072	2.4451032	1.2528666	0.79068273	172.96875
0	O=C1N2c3ccccc3C=CC2Cc2ccccc12	90.5	9	0.44444445	0.80000001	5	2.8329768	8.2253466	620	35	12	32	42.407413	1.3252317	13	0	0	12	35	2	0	0	21	0	10.413422	9.5579596	6.5313807	5.6218438	0	247.297	19	0	17	0	0	0	1	1	0	0	22	12.819627	11.242276	9.3433371	7.7659864	0	0.53475124	5.4594316	108	1.5833969	1.1597215	-1.1597215	0.22393565	0.25909686	10.739311	56.764759	0	0	0	12.949531	0	37.628201	98.03923	0	0	0	13.566921	0	0.88455445	0.64972651	0.05906675	0.11544555	0.35027349	0.0563788	203.17151	149.23436	13.566921	26.516451	80.453598	12.949531	1.1619999	-1.159	1.1619999	-1.159	0.22375216	0.25884384	0.88455445	0.64972651	0.05906675	0.11544555	0.35027349	0.0563788	203.17151	149.23436	13.566921	26.516451	80.453598	12.949531	0.22375216	0.25884384	12.719008	5.0800781	2.0860119	8.7948427	3.4336531	1.3849487	1.5893915	40.490311	17.149691	7.4940424	1	0	0	0	15	13.566921	0	0	0	187.21861	19.649082	0	3.2848699	3.1243138	5.2587838	3.9819686	0	33.418941	18.868406	0	158.78867	17.643185	2.7567475	7.6219501	23.862217	0	3.1243138	13.538693	2.7567475	177.65706	22.901968	0	20.309999	0.70379281	229.68796	351.37756	3.5450001	3.4396031	-124.94591	-828.42188	46.844849	-8.3719702	8.3719702	-0.43342999	65.132683	5.9677696	0.20407557	52.537258	0.056229465	-2.1602499	2.2276893	5.6242447	0.13925686	-1.2805057	52.333183	3.1043406	-125.09801	-823.86676	39.691608	-8.3471498	8.3471498	-0.57833999	0.54901123	2483.3928	3.1689348	3.376276	-115.7504	-811.0517	31.677601	-8.4082403	8.4082403	-0.56502002	455.29529	255.7045	199.59079	426.25845	29.036852	297.12863	231.32573	56.113712	65.802902	0.56162345	0.43837658	0.93622416	0.063775867	0.65260643	0.50807846	257.7869	1.0159193	0.024554763	3.1578443	1.745422	0.49483293	243.42188
0	O=NN1c2ccccc2CCC1CCc1ccc(N(C)C)cc1	90.800003	13	0.46153846	0.85714287	7	3.4754291	8.7212629	1310	36	12	46	64.576416	1.4038351	23	7	0.14583333	12	48	1	7	0.14583333	35	0	13.774468	12.02458	8.1547346	6.1723208	0	309.41299	23	0	19	0	0	0	3	1	0	0	25	16.233841	13.372033	11.185872	7.9158163	0	0.45137304	5.643856	118	1.4640442	1.2326665	-1.2326665	0.054147199	0.22733591	66.414955	62.857712	0	0	0	0	0	122.46442	61.274521	16.965525	0	0	0	0	1	0.6082375	0	0	0.3917625	0	329.97714	200.70447	0	0	129.27266	0	1.229	-1.2309999	1.229	-1.2309999	0.054515865	0.22745734	1	0.6082375	0	0	0.3917625	0	329.97714	200.70447	0	0	129.27266	0	0.054515865	0.22745734	17.811199	8.3927336	4.3456788	13.639378	6.3431497	3.2518325	3.7615919	52.878239	28.74176	9.3005867	2	0	0	0	17	31.589249	0	0	0	268.61749	13.399102	0	4.1879401	6.1261058	0	3.9819686	24.098869	6.37115	123.23322	0	141.14548	37.736813	5.513495	9.5915003	0	19.702038	30.224974	10.353119	5.513495	216.61909	0	65.794373	35.91	0.68553078	329.97714	451.34805	4.1750002	2.9026918	-159.93913	-1176.87	62.080898	-7.9229498	7.9229498	0.049910001	82.369446	14.693492	-0.91057104	58.00251	0.15534101	-1.5376004	1.7135059	7.1223984	1.8412277	0.68219388	58.913082	2.5931187	-160.28197	-1167.2471	63.840118	-8.2377195	8.2377195	-0.11661	0.49713194	5988.2153	4.3992581	2.2017715	-146.72333	-1152.577	63.505531	-8.2965403	8.2965403	-0.11175	582.87274	359.9223	222.95042	582.64423	0.22854108	442.34451	274.45197	136.97188	167.89255	0.61749727	0.38250276	0.99960792	0.000392094	0.7589041	0.4708609	355.93268	0.95747179	0.068977959	4.4240661	1.46605	1.1619215	323.15625
0	O(C)c1cc2CCc2cc1OC	91	6	0.33333334	0.5	4	2.3962615	6.8717952	188	16	6	24	31.800268	1.3250113	12	4	0.16	6	25	0	4	0.16	19	0	7.3854108	6.5689139	4.0865521	2.8618073	0	164.20399	12	0	10	0	0	0	0	2	0	0	13	8.552042	7.1378284	5.8468666	3.6161563	0	0.68129086	4.7004399	62	1.9715452	0.87129468	-0.87129468	0.12157194	0.39634421	67.056862	34.123089	16.917038	0	0	0	0	46.329514	0	0	0	0	0	5.0075121	0.97044563	0.30299127	0.02955435	0.02955435	0.69700873	0	164.4265	51.337025	5.0075121	5.0075121	118.09698	0	0.87400001	-0.87	0.87400001	-0.87	0.12128147	0.39655173	0.97044563	0.30299127	0.02955435	0.02955435	0.69700873	0	164.4265	51.337025	5.0075121	5.0075121	118.09698	0	0.12128147	0.39655173	8.5917158	3.3950617	1.4400001	6.9343848	2.6814377	1.1180304	1.5495101	27.205517	16.950483	4.7471848	0	0	0	0	8	0	0	0	0	138.96791	21.924551	0	1.80234	21.999775	0	0	0	6.37115	108.50455	0	35.286369	0	10.486856	4.6954002	0	21.999775	0	16.858006	0	73.023178	0	70.767738	18.459999	0.70168644	169.43401	234.01337	1.80774	0.94191295	-90.378387	-475.53494	-15.80141	-9.0246496	9.0246496	0.14982	55.299652	11.725167	1.2074828	23.813702	0.015844159	-2.0739517	-0.078924224	2.1518438	0.082665548	17.672018	22.606218	1.0171548	-90.704437	-471.99969	-39.200081	-9.0384502	9.0384502	-0.1309	0.26696646	978.1181	2.4406402	0.88408428	-84.78775	-466.31439	-23.34721	-9.1505299	9.1505299	0.083240002	372.52817	286.12521	86.402931	354.87375	17.654408	250.07344	75.170547	199.72229	174.90289	0.76806337	0.23193665	0.95260918	0.0473908	0.67128736	0.20178488	200.27902	0.97063416	0.10160466	2.4781318	1.5024323	0.78991657	169.17188
0	FC(F)(F)c1ccc(c([N+](=O)[O-])c1)C(c1ccccc1)C(=O)C	91	10	0.5	1	5	3.099025	8.7914419	1116	37	12	35	62.995579	1.7998737	12	6	0.16666667	12	36	2	6	0.16666667	22	0	12.002005	9.1961527	6.6245689	5.2647429	1	323.26999	23	0	16	0	3	0	1	3	0	0	24	17.198307	10.620955	10.714232	7.1488485	0	0.43892586	5.5849624	118	2.1741416	1.7486451	-1.7486451	0.23883113	0.16967796	31.524988	40.359661	8.458519	0	0	6.6995511	9.0455017	33.211121	73.529427	0	35.725906	0	47.497971	0	0.77891123	0.66408902	0.16604625	0.22108875	0.33591098	0.055042502	222.80962	189.96442	47.497971	63.243023	96.088219	15.745053	1.75	-1.749	1.75	-1.749	0.23885715	0.16981132	0.77891123	0.66408902	0.16604625	0.22108875	0.33591098	0.055042502	222.80962	189.96442	47.497971	63.243023	96.088219	15.745053	0.23885715	0.16981132	19.326389	7.9200001	4.7593293	13.787792	5.5560355	3.2962942	3.3306723	41.338516	18.941484	7.8567615	1	0	0	0	18	13.566921	0	0	0	213.51001	49.089119	0	4.6459999	0	12.773228	23.862217	50.935009	9.5567245	0	12.170312	141.14548	0	80.963104	7.7181401	30.947832	44.880341	58.694523	13.967521	2.7567475	141.14548	5.6876111	33.326015	62.889999	0.85960484	286.05264	376.06812	4.39676	6.2225699	-209.61488	-1305.04	-130.85535	-9.9185305	9.9185305	-1.36181	62.509129	9.3512297	-3.4959176	39.415192	0.15210453	-5.8654966	1.6087964	5.6542754	1.5955248	6.3275304	42.91111	6.4289823	-209.11954	-1289.2192	-104.49409	-9.8642197	9.8642197	-1.62754	1.3252789	4098.1626	3.5605075	6.2450085	-192.61745	-1265.78	-146.2207	-10.07659	10.07659	-1.44918	499.46326	213.29945	286.16382	414.95209	84.511162	373.27402	500.50052	72.864365	127.22648	0.42705733	0.57294267	0.83079606	0.16920395	0.74735034	1.0020767	304.37799	1.1698773	0.17126952	2.9437277	1.7331451	1.2182536	276.32812
0	BrCC(=O)c1cccc(c1)C(=O)CBr	91	8	0.5	1	4	2.7419138	7.3118234	311	19	6	22	36.888214	1.6767371	8	4	0.18181819	6	22	2	4	0.18181819	14	0	10.468033	5.7236147	6.2141824	3.0284741	1	319.97998	14	2	10	0	0	0	0	2	0	0	14	10.552042	6.5520415	6.6850705	4.1161566	0	0.59167278	4.8073549	64	2.454025	0.95258528	-0.95258528	0.18212251	0.30566949	21.478622	34.551506	0	16.917038	0	0	0	12.254904	124.01441	0	0	0	27.133842	0	0.88519651	0.69136	0.11480349	0.11480349	0.30864003	0	209.21648	163.40315	27.133842	27.133842	72.947166	0	0.949	-0.95099998	0.949	-0.95099998	0.18229716	0.30599368	0.88519651	0.69136	0.11480349	0.11480349	0.30864003	0	209.21648	163.40315	27.133842	27.133842	72.947166	0	0.18229716	0.30599368	12.071428	5.7777777	3.2727273	12.564275	6.0331249	3.4257953	5.4144168	30.638344	13.241656	6.2495098	2	0	0	0	10	27.133842	0	0	0	186.60509	16.917038	0	2.8418	0	11.375222	0	37.475868	54.095581	0	0	70.572739	0	91.908188	6.2691002	47.724434	0	0	6.37115	0	70.572739	48.851093	91.908188	34.139999	1.115226	236.35033	286.9194	2.9170001	1.6193026	-118.70163	-569.20172	-34.858971	-10.47027	10.47027	-1.02723	38.826721	5.8856335	0.63280237	27.232765	0.012828486	-3.6109207	1.1022382	2.2070496	0.22651501	2.3862071	26.599962	1.6066939	-118.41109	-565.06561	-37.186958	-10.26077	10.26077	-1.09109	0.48586023	3784.8801	3.4392571	1.7807552	-112.82862	-563.35089	-36.513882	-10.46223	10.46223	-1.28299	431.73096	148.84534	282.88562	380.92847	50.802494	141.25423	269.02423	134.0403	127.77001	0.34476408	0.65523589	0.88232833	0.11767165	0.32718113	0.62312937	247.36453	1.4502316	0.050064698	2.3071537	1.8522414	0.51622891	220.64062
0	N1=C2C=CC=CC2=C(C)C1c1ccccc1	91	8	0.5	1	4	2.7729602	7.7047305	415	24	6	28	32.983028	1.1779653	12	2	0.06666667	6	30	4	2	0.06666667	20	0	9.1433659	8.6961527	5.4352474	4.9880338	0	206.26799	16	0	15	0	0	0	1	0	0	0	18	10.957819	10.250712	7.8601732	7.0436769	0	0.58587331	5.1699252	86	1.682011	0.85252023	-0.85252023	0.16621673	0.31027773	15.004698	45.088024	6.6995511	0	0	0	0	35.419662	98.03923	0	0	0	5.6825762	0	0.97240579	0.67566133	0.027594196	0.027594196	0.32433867	0	200.25116	139.14146	5.6825762	5.6825762	66.792274	0	0.85500002	-0.85299999	0.85500002	-0.85299999	0.16608188	0.31066823	0.97240579	0.67566133	0.027594196	0.027594196	0.32433867	0	200.25116	139.14146	5.6825762	5.6825762	66.792274	0	0.16608188	0.31066823	11.111111	4.704	2.0799999	7.3189321	3.002502	1.2963947	1.3734442	35.501514	14.438484	6.5468626	1	0	0	0	14	5.6825762	0	0	0	185.01007	6.6995511	0	3.4637899	0	2.7567475	0	3.9819686	3.185575	23.156679	0	158.78867	0	33.326015	6.7202001	0	16.78553	3.9819686	9.5567245	0	158.78867	2.7567475	33.326015	12.36	0.66594702	205.93375	309.73633	3.3789999	2.8479848	-99.270363	-604.74634	123.02268	-9.0155802	8.2720499	-5.10776	43.929611	14.421133	0.73846781	25.41226	0.010314309	-4.2149978	-1.233577	2.7673013	0.037249818	2.5521789	24.673792	2.4119678	-99.394966	-599.60938	92.471184	-8.9395199	8.39995	-5.2305498	0.34156621	1822.1823	2.9722133	2.7365227	-92.010963	-588.80939	98.729912	-9.2159204	8.4360905	-5.30053	427.1741	241.02713	186.14699	412.77234	14.401787	206.07819	158.78339	54.880138	47.294811	0.56423628	0.43576375	0.96628588	0.03371409	0.48242199	0.37170646	241.91193	0.92600673	0.11596513	2.932596	1.4777246	0.99865603	222.75
0	S1CCCSC1=C(C(=O)C)C(=O)C	91	6	0.5	1	3	2.467638	7.1195216	240	17	0	25	40.547531	1.6219012	12	4	0.16	0	25	3	5	0.2	22	0	9.3873062	6.1213202	6.1150441	2.75	0	216.325	13	0	9	0	0	0	0	2	0	2	13	9.8449354	6.4307213	6.1258979	3.1547005	0	0.6193822	4.7004399	60	2.5423121	0.85733026	-0.85733026	0.19245687	0.34080973	51.184631	8.3692026	0	16.917038	0	0	0	67.551414	0	39.521236	0	0	27.133842	0	0.87120664	0.63702381	0.12879334	0.12879334	0.36297622	0	183.54353	134.2065	27.133842	27.133842	76.470871	0	0.85799998	-0.85600001	0.85799998	-0.85600001	0.1923077	0.34112149	0.87120664	0.53566146	0.12879334	0.12879334	0.46433854	0	183.54353	112.85175	27.133842	27.133842	97.825623	0	0.1923077	0.34112149	11.076923	5.0242214	3	11.458982	5.2130418	3.1205747	4.5950885	31.245516	19.594484	5.7847681	2	0	0	0	9	27.133842	0	0	0	158.08495	16.917038	0	1.7901	0	11.375222	47.724434	34.467129	0	3.185575	0	0	18.868406	131.09111	5.7923002	47.724434	0	0	3.185575	0	18.868406	45.84235	131.09111	34.139999	0.82856375	210.67737	261.08432	1.793	5.5227284	-101.76714	-552.09064	-53.49828	-8.6235905	8.6235905	-0.47924	35.740231	7.1295514	-1.3692054	17.213425	0.23578262	-2.7599812	-0.073959179	1.9500717	0.19049859	9.2853603	18.58263	5.2759461	-105.06947	-552.99396	-71.340401	-9.4714098	9.4714098	-0.39750999	0.90551955	1447.7394	2.5869727	5.3876214	-95.854637	-535.3399	-50.63393	-9.1109695	9.1109695	-0.64317	397.34531	219.02039	160.90146	332.62598	64.719345	187.91949	137.73166	58.118919	50.187836	0.55120921	0.40494114	0.83712065	0.16287935	0.47293746	0.34662962	226.63657	1.0910008	0.10322779	2.640399	1.566052	0.84833592	198.28125
0	O=C(CCC)c1ccc(O)cc1	91	8	0.5	1	4	2.6897535	6.831584	211	14	6	24	31.800268	1.3250113	12	5	0.20833333	6	24	1	5	0.20833333	17	0	7.0790763	6.2236147	4.0597582	3.6320274	0	164.20399	12	0	10	0	0	0	0	2	0	0	12	8.9746914	6.9746914	5.736382	4.5816817	0	0.65002245	4.5849624	54	2.2673137	0.92589235	-0.92589235	0.23470685	0.38863274	40.767555	25.520063	0	8.458519	10.324173	0	0	57.720928	18.747677	0	0	0	13.566921	7.7675405	0.82688224	0.53481305	0.11666247	0.17311779	0.46518695	0.056455307	151.21474	97.80307	21.334461	31.658634	85.070312	10.324173	0.926	-0.926	0.926	-0.926	0.23434125	0.38876891	0.82688224	0.53481305	0.11666247	0.17311779	0.46518695	0.056455307	151.21474	97.80307	21.334461	31.658634	85.070312	10.324173	0.23434125	0.38876891	10.083333	4.8888888	3.1141868	7.4624853	3.5079942	2.1805048	2.1815295	27.205517	14.076484	4.8459344	2	0	0	1	8	13.566921	0	0	0	126.46796	16.917038	13.566921	2.375	25.385227	5.6876111	0	0	27.047791	0	0	70.572739	37.736813	38.569443	4.73453	23.862217	25.385227	0	8.4290028	0	108.30955	5.6876111	33.326015	37.299999	0.69493246	182.87338	236.2877	2.368	1.8187066	-90.482277	-457.91174	-71.047859	-9.3991804	9.3991804	-0.35923001	24.404264	4.1910491	-0.36358592	21.800745	0.001182924	-1.6532054	0.79564655	1.7924207	0.055397414	-4.1767802	22.164331	1.88021	-90.76268	-453.52966	-70.241203	-9.2139597	9.2139597	-0.44246	0.26648298	1243.077	2.7514217	1.8955258	-84.87896	-449.24304	-71.85054	-9.4310303	9.4310303	-0.39695999	369.26242	232.73972	136.52271	296.88345	72.378975	215.51697	126.42003	96.217003	89.096947	0.6302827	0.3697173	0.80399042	0.19600959	0.58364177	0.34235823	202.17459	0.95632505	0.088319711	2.736846	1.2305011	0.81335324	171.70312
0	S1CCSC1=C(C(=O)C)C(=O)C	91	5	0.40000001	0.66666669	3	2.2819316	6.8885632	190	14	0	22	36.888214	1.6767371	10	4	0.18181819	0	22	3	5	0.22727273	19	0	8.6801996	5.4142137	5.6150441	2.25	0	202.298	12	0	8	0	0	0	0	2	0	2	12	9.1378279	5.7236147	5.6258979	2.6547005	0	0.65002245	4.5849624	56	2.5475178	0.8205905	-0.8205905	0.20107362	0.35606855	64.008614	8.3692026	0	16.917038	0	0	0	37.495354	0	39.521236	0	0	27.133842	0	0.85973376	0.53839737	0.14026624	0.14026624	0.46160263	0	166.31145	104.15044	27.133842	27.133842	89.294853	0	0.82200003	-0.81999999	0.82200003	-0.81999999	0.20072992	0.35609755	0.85973376	0.53839737	0.14026624	0.14026624	0.46160263	0	166.31145	104.15044	27.133842	27.133842	89.294853	0	0.20072992	0.35609755	10.083333	4.296875	2.4930749	10.462285	4.4742589	2.6032441	3.9009147	28.15193	17.40807	5.3114486	2	0	0	0	8	27.133842	0	0	0	142.27644	16.917038	0	1.4	0	11.375222	47.724434	34.467129	0	3.185575	0	0	0	131.09111	5.3305998	47.724434	0	0	3.185575	0	0	45.84235	131.09111	34.139999	0.85482192	193.44528	236.65515	1.351	5.5899959	-95.018227	-483.14526	-51.273762	-8.7512503	8.7512503	-0.51888001	27.09831	6.1731372	-1.3251292	10.189761	0.2162399	-2.9931939	-0.87625974	1.4546235	0.15164247	9.9408092	11.51489	4.843461	-98.290619	-484.26587	-69.444557	-9.4969397	9.4969397	-0.49399	0.88679385	1246.776	2.4825523	5.2265868	-89.379013	-467.90112	-50.027161	-9.2368402	9.2368402	-0.72865999	377.5705	213.58345	163.98703	314.69525	62.875237	175.5656	134.46938	49.59642	41.09623	0.56567836	0.43432164	0.83347416	0.16652583	0.46498761	0.35614374	209.60564	1.1230004	0.11283754	2.4881101	1.5237565	0.83578849	180.14062
0	S(C)C(NCC=C)=C(C#N)C#N	91	7	0.42857143	0.75	4	2.6410465	6.8603539	218	14	0	21	34.954453	1.6644977	9	7	0.34999999	0	20	2	9	0.44999999	16	2	7.6107359	4.9915638	4.454381	1.5664966	0	179.24699	12	0	8	0	0	0	3	0	0	1	11	9.3973408	5.9831276	5.7947536	2.3569367	0	0.61674827	4.4594316	46	3.8000989	0.96371871	-0.96371871	0.15793008	0.28785494	34.519257	21.471771	49.218025	2.2085397	0	0	0	20.72374	12.254904	42.061886	35.484978	0	0.13689101	0	0.9993723	0.50743949	0.00062771	0.00062771	0.49256051	0	217.9431	110.6624	0.13689101	0.13689101	107.41759	0	0.96200001	-0.963	0.96200001	-0.963	0.15800416	0.28764278	0.9993723	0.50743949	0.00062771	0.00062771	0.49256051	0	217.9431	110.6624	0.13689101	0.13689101	107.41759	0	0.15800416	0.28764278	12	7.6388888	4.5918369	9.1439037	5.6613278	3.3291347	4.3138866	26.281137	14.098863	5.1546559	2	0	0	1	8	35.484978	0	0	5.6825762	159.46913	8.6756124	0	1.155768	18.01075	0	0	113.76178	0	35.998657	0	17.643185	0	64.320335	4.9967699	0	62.118713	18.01075	37.510975	0	17.643185	18.439579	96.011505	59.610001	0.75251281	218.07999	238.19794	1.034	6.107832	-85.03746	-422.08762	97.564789	-9.2658195	9.2658195	-0.91131997	21.407251	6.9944282	0.76781166	12.625093	0.03034449	-2.8670235	-1.8774393	2.688863	0.36222619	0.94596255	11.857282	5.9499435	-86.644089	-421.97244	92.330223	-9.4864702	9.4864702	-0.88721001	0.50138718	1241.7961	2.6320808	5.7266932	-76.15863	-405.21347	108.9991	-9.3711996	9.3711996	-1.31955	391.63495	202.76013	188.87482	390.4379	1.1970443	195.05525	181.88644	13.88532	13.168803	0.51772738	0.48227262	0.99694347	0.003056531	0.49805373	0.46442854	218.63579	0.98809713	0.20821217	2.206897	1.6240135	1.0070131	181.40625
0	FC(F)(F)C1(O)NC(O)(C(C(=O)OCC)C(c2ccccc2O)C1C(=O)OCC)C(F)(F)F	91	10	0.5	1	5	2.9966319	9.9000168	2490	67	6	54	102.65337	1.9009885	21	14	0.25454545	6	55	2	14	0.25454545	47	0	17.198086	11.455666	9.5501671	5.8516064	1	489.36499	33	0	19	0	6	0	1	7	0	0	34	25.405413	12.284093	15.063715	6.8080606	0	0.33706582	6.0874629	176	2.8503895	3.797899	-3.797899	0.11397945	0.096489519	38.388474	72.484192	8.6190128	0	30.972517	29.416998	18.091003	51.958797	36.764713	0	71.451813	0.13689101	27.133842	28.310133	0.67596763	0.52149236	0.13434143	0.32403237	0.47850764	0.18969092	279.66699	215.7562	55.580864	134.06139	197.9722	78.480522	3.793	-3.7950001	3.793	-3.7950001	0.11415766	0.096442685	0.67596763	0.52149236	0.13434143	0.32403237	0.47850764	0.18969092	279.66699	215.7562	55.580864	134.06139	197.9722	78.480522	0.11415766	0.096442685	29.231834	10.545954	5.4043913	24.778193	8.8908005	4.5382218	6.6756959	57.498653	36.583347	10.006335	6	0	0	4	22	27.133842	0	0	0	264.5448	42.88303	46.383339	1.9394	94.166428	31.00996	69.724205	41.852516	12.007167	0	4.4107962	70.572739	0	161.65614	9.62391	69.724205	165.91635	42.351376	12.839799	0	70.572739	57.343445	66.652031	125.32	0.94665569	413.72839	516.94086	2.81952	6.6995425	-350.58133	-2835.7524	-572.07623	-9.3014898	9.3014898	0.037020002	85.660294	25.765892	-1.4861572	45.649967	0.003316297	-11.401778	0.84469914	9.3319006	5.0763612	4.0645213	47.136124	6.9110179	-349.78668	-2784.4697	-499.19998	-9.2342501	9.2342501	-0.28178999	0.8932178	6320.2881	3.5937841	7.4409761	-322.49539	-2765.0859	-571.47986	-9.4657698	9.4657698	-0.161	630.47211	341.72598	288.74609	521.04468	109.42738	1296.1666	1095.7915	52.979874	200.37517	0.54201603	0.45798397	0.8264358	0.1735642	2.0558667	1.7380491	418.44574	1.2960628	0.33170861	2.8453677	2.2893929	1.6387653	377.57812
0	O=C(OC)C1CCC(OC1(C)C)(C)C(O)(c1ccccc1)c1ccccc1	91	11	0.45454547	0.83333331	6	3.1884453	9.2629414	1628	52	12	55	71.32692	1.2968531	28	10	0.1754386	12	57	1	10	0.1754386	44	0	16.437025	14.765066	9.3588705	7.9105191	1	368.47299	27	0	23	0	0	0	0	4	0	0	29	19.708897	16.294682	12.743966	9.8441534	0	0.40063059	5.8579812	146	1.9118845	2.0900137	-2.0900137	0.12811968	0.18009278	84.713058	55.45002	0	0	10.324173	14.708499	0	78.062737	122.54904	0	0	0	13.566921	12.775052	0.86899221	0.57874292	0.067173295	0.13100781	0.42125708	0.063834511	340.77487	226.95375	26.341974	51.374645	165.19576	25.032671	2.0910001	-2.086	2.0910001	-2.086	0.12816834	0.18024927	0.86899221	0.57874292	0.067173295	0.13100781	0.42125708	0.063834511	340.77487	226.95375	26.341974	51.374645	165.19576	25.032671	0.12816834	0.18024927	21.702734	8.3935947	4.0247245	17.419827	6.67665	3.1800418	4.3076329	62.358204	35.399796	10.616472	3	0	0	1	22	16.070677	0	0	0	320.21133	17.212255	13.566921	4.3709002	25.385227	7.7454643	45.861992	0	10.781946	35.383869	0	176.43184	37.736813	99.978043	10.43088	45.861992	25.385227	4.4107962	6.37115	0	214.16866	7.7454643	135.36191	55.759998	0.69563562	392.14951	529.6925	4.9200001	2.3972278	-199.97569	-1732.1034	-121.50314	-9.3132801	9.3132801	0.2246	107.61915	15.994253	0.79147774	61.628975	0.040492736	1.1816576	1.2405138	13.321862	0.37916854	15.393049	60.837494	2.4181914	-200.49715	-1703.4528	-73.596092	-9.1710396	9.1710396	-0.037659999	0.61504722	5045.0405	3.7002366	2.3480847	-187.80005	-1704.52	-116.28507	-9.4470997	9.4470997	0.061179999	605.48682	406.41714	199.06969	553.65356	51.833271	849.81824	415.25937	207.34746	434.5589	0.67122376	0.32877624	0.91439408	0.085605942	1.4035289	0.68582726	404.28305	0.97916758	0.22395597	3.1731131	1.9364069	1.5016437	376.3125
0	CC(C)=C1C2C=CC1c1ccccc12	91.5	6	0.33333334	0.5	4	2.4051967	7.340178	263	21	6	28	28	1	14	2	0.06666667	6	30	2	3	0.1	22	0	8.6188021	8.6188021	5.2320509	5.2320509	0	182.26599	14	0	14	0	0	0	0	0	0	0	16	9.7067423	9.7067423	6.7876935	6.7876935	0	0.64206427	5	80	1.8719355	0.66468316	-0.66468316	0.093376294	0.11382218	34.123089	25.592316	0	0	0	0	0	44.120975	75.737961	0	0	0	0	0	1	0.6674614	0	0	0.33253863	0	179.57434	119.85894	0	0	59.715405	0	0.66399997	-0.66399997	0.66399997	-0.66399997	0.093373492	0.11445783	1	0.6674614	0	0	0.33253863	0	179.57434	119.85894	0	0	59.715405	0	0.093373492	0.11445783	9.2421875	3.25	1.2222222	6.7910275	2.3255782	0.8569082	1.1280761	33.975101	15.304898	5.8634572	0	0	0	0	14	0	0	0	0	166.9191	0	0	3.7736001	0	0	0	0	6.37115	6.37115	8.8215923	105.85911	0	66.652031	5.9438	0	0	0	21.563892	0	105.85911	0	66.652031	0	0.64018613	179.57434	284.70779	4.3072	0.76349396	-85.984848	-529.66217	80.34639	-8.6625004	8.6625004	-0.00715	400.46307	339.42761	0.2576606	46.419727	0.46437684	-1.0006651	-1.4300741	23.178778	0.089995421	-6.6313705	45.968876	0.24353644	-86.129715	-524.09369	66.153641	-8.7034397	8.7034397	-0.16511001	0.028516615	975.13879	2.3130252	0.65766484	-81.198448	-518.01416	71.758362	-8.8238001	8.8238001	-0.14723	389.72705	267.46317	122.26388	389.72705	0	177.59554	81.183212	145.19928	96.412323	0.68628329	0.31371668	1	0	0.45569211	0.20830788	219.80379	0.9133994	0.51698774	1.9522403	1.4206221	1.4036971	199.54688
0	FC(F)(F)C(=O)OCc1cc2ccccc2cc1C	91.5	10	0.5	1	5	3.1529961	8.1827116	742	28	10	30	49.095112	1.6365038	11	5	0.16129032	11	31	1	5	0.16129032	19	0	10.121598	8.1712084	5.5994744	4.3356042	1	268.23398	19	0	14	0	3	0	0	2	0	0	20	14.043606	9.3364992	8.876029	5.89043	0	0.5023343	5.321928	98	1.8410672	1.5094657	-1.5094657	0.31731367	0.20123567	12.796158	49.074383	0	0	0	0	23.754002	39.836739	61.274521	0	35.725906	0	13.566921	2.503756	0.83304286	0.64103597	0.067373142	0.16695711	0.358964	0.099583969	198.7077	152.90784	16.070677	39.824677	85.624542	23.754002	1.512	-1.508	1.512	-1.508	0.31679896	0.20159151	0.83304286	0.64103597	0.067373142	0.16695711	0.358964	0.099583969	198.7077	152.90784	16.070677	39.824677	85.624542	23.754002	0.31679896	0.20159151	15.39	6.1854935	3.9861591	11.333207	4.4707465	2.839241	2.6667314	35.249722	18.508278	6.5879059	1	0	0	0	16	13.566921	0	0	0	199.92346	17.212255	0	4.0201201	0	15.50498	34.862103	0	6.37115	0	0	111.00504	0	99.132614	6.4741001	34.862103	44.880341	7.7595162	6.37115	5.1459289	126.78536	7.7454643	33.326015	26.299999	0.8385697	238.53238	319.87082	4.2017598	3.2805183	-175.21486	-948.94867	-195.72379	-8.9060802	8.9060802	-0.64349002	50.807388	2.1732976	6.7495356	41.223289	0.020104114	-0.34982774	0.11716149	4.1882505	0.51347488	3.0852857	34.473751	4.0148392	-174.67871	-942.93231	-189.33176	-8.8809204	8.8809204	-0.71803999	0.38981465	3585.0898	3.65589	3.1181927	-162.05376	-920.72992	-197.76329	-9.0085297	9.0085297	-0.73881	464.84985	192.78993	272.05991	420.72266	44.127193	291.49838	410.26636	79.269974	118.76797	0.41473594	0.58526409	0.90507215	0.09492784	0.62708074	0.88257819	262.28632	1.184011	0.082560249	3.1601851	1.6552607	0.90802544	226.54688
0	ClCc1c2CCc2c(C)c(CCl)c1C	91.5	6	0.33333334	0.5	4	2.3890717	7.3540993	270	24	6	28	36.283421	1.2958364	14	4	0.13793103	6	29	0	4	0.13793103	23	0	10.096214	7.8284273	6.0177808	4.4142137	1	229.14999	14	0	12	2	0	0	0	0	0	0	15	10.292529	8.2925291	6.7019072	5.2876935	0	0.61744827	4.9068904	74	2.1651921	0.58094966	-0.58094966	0.08285629	0.20721018	81.740448	0	0	0	0	0	0	68.149216	0	59.163895	0	0	0	0	1	0.60899758	0	0	0.39100242	0	209.05356	127.31311	0	0	81.740448	0	0.58399999	-0.57800001	0.58399999	-0.57800001	0.08219178	0.20761245	1	0.60899758	0	0	0.39100242	0	209.05356	127.31311	0	0	81.740448	0	0.08219178	0.20761245	10.515555	3.8677685	1.4545455	10.830789	3.9932425	1.5044719	3.0892832	34.815102	16.144897	6.2339659	0	0	0	0	14	0	0	0	0	199.08842	0	0	4.4123802	0	0	0	0	19.113449	37.736813	0	0	0	183.31619	6.2848001	0	0	0	19.113449	0	76.103683	0	144.94931	0	0.78085381	209.05356	293.46082	4.1100001	3.0191104	-107.37552	-604.10828	15.24703	-9.2079201	9.2079201	-0.05776	39.910843	7.815011	-0.26538163	23.956614	0.020737253	-1.0104042	0.037052341	4.7561345	0.015194306	3.325294	24.221994	3.8620343	-105.89198	-597.40338	1.53818	-9.5368204	9.5368204	-0.60856998	0.51636851	1895.0781	2.8757665	2.829567	-98.469734	-592.10364	10.90624	-9.29146	9.29146	-0.16179	422.32758	224.37744	197.95015	422.32758	0	131.03642	114.41519	26.427284	16.621235	0.53128767	0.46871233	1	0	0.31027198	0.27091575	247.92537	1.0096103	0.10097869	2.1241009	2.0904052	0.67497867	226.96875
0	O=C(NC(Cc1ccc2OCOc2c1)C(=O)O)C	91.5	9	0.44444445	0.80000001	5	3.0471692	8.038702	634	23	6	31	50.845181	1.6401671	13	7	0.21875	6	32	2	7	0.21875	24	0	9.8038216	7.2236147	5.4446397	3.2885108	0	251.23799	18	0	12	0	0	0	1	5	0	0	19	13.120955	7.9996357	8.5585508	4.1935067	0	0.52150291	5.2479277	90	1.8406389	1.992973	-1.992973	0.14174846	0.17259832	48.775921	25.592316	20.063	29.820286	23.273705	14.708499	0	26.718348	12.254904	0	0	0	27.133842	12.911943	0.67657161	0.32753628	0.16599099	0.32342836	0.67246372	0.15743738	163.22478	79.019035	40.045784	78.027985	162.23372	37.982204	1.9910001	-1.994	1.9910001	-1.994	0.14213963	0.17251755	0.67657161	0.32753628	0.16599099	0.32342836	0.67246372	0.15743738	163.22478	79.019035	40.045784	78.027985	162.23372	37.982204	0.14213963	0.17251755	14.409972	6.43787	3.9958377	11.232744	4.9388866	3.0293431	3.0820696	34.898308	20.619692	6.302155	3	0	0	3	8	13.566921	0	0	5.6825762	129.85898	49.582581	27.133842	0.54707003	40.010525	13.004248	51.706402	48.369339	3.185575	18.868406	0	52.929554	0	43.81287	6.15095	47.724434	21.999775	43.395977	17.6544	0	71.797958	35.988361	33.326015	84.860001	0.81034398	241.25276	310.0387	0.75	5.6026034	-152.82491	-898.99078	-167.7782	-9.2006302	9.2006302	-0.22482	35.011387	8.1752024	-2.9159927	22.255445	0.044986833	-7.8487992	0.37634259	3.7214539	1.0709515	0.43795529	25.171438	5.3304868	-153.34285	-893.89685	-169.98318	-9.2126904	9.2126904	-0.50708002	0.72021723	2610.6289	3.2235167	5.7604065	-141.05089	-880.89966	-174.07541	-9.3187103	9.3187103	-0.30746999	444.94736	289.27454	155.67284	303.16052	141.78683	575.94562	310.41162	133.6017	265.53397	0.65013206	0.34986797	0.68134022	0.31865978	1.2944129	0.69763672	256.71234	1.1173116	0.14027707	2.6953328	1.753947	1.0094986	224.85938
0	O=C(NCc1c[nH0]ccc1C)C	91.5	7	0.42857143	0.75	4	2.6518269	6.8353572	213	13	6	24	36.490227	1.520426	12	5	0.20833333	6	24	1	5	0.20833333	17	0	7.2946196	5.9391575	3.8383124	2.5142369	0	164.20799	12	0	9	0	0	0	2	1	0	0	12	8.9746914	6.5604777	5.6983771	3.2127788	0	0.65002245	4.5849624	54	2.2238128	1.0182849	-1.0182849	0.21419562	0.34581316	91.024147	21.326929	0	8.6190128	12.949531	0	0	35.419662	0	0	0	0	19.249496	0.13689101	0.8286618	0.29040059	0.10272258	0.17133822	0.70959938	0.06861563	156.38976	54.806049	19.386389	32.335918	133.91962	12.949531	1.0190001	-1.018	1.0190001	-1.018	0.21393523	0.34577602	0.8286618	0.29040059	0.10272258	0.17133822	0.70959938	0.06861563	156.38976	54.806049	19.386389	32.335918	133.91962	12.949531	0.21393523	0.34577602	10.083333	4.8888888	3.515625	7.3753104	3.4625843	2.427237	2.1281362	26.843515	16.056484	4.8501592	2	0	0	1	8	19.249496	0	0	5.6825762	139.94099	12.949531	0	1.29252	18.01075	22.044313	23.862217	0	6.37115	0	0	52.071899	0	85.091606	4.66997	23.862217	16.78553	18.01075	6.37115	0	70.511475	5.2587838	66.652031	41.990002	0.69882572	188.72568	234.97704	0.39399999	3.8172328	-88.980186	-458.42477	-16.940849	-9.9772196	9.9772196	-0.19660001	21.811087	1.2587414	-1.8745096	18.51042	0.010621645	-2.1931667	0.33580503	1.6713085	0.16129862	0.024188947	20.38493	3.4931424	-89.21389	-456.0463	-17.44346	-9.8739901	9.8739901	-0.39886999	0.4929921	1246.9695	2.7556925	3.6746144	-81.080437	-446.16187	-24.370449	-9.5306797	9.5306797	-0.37608999	378.6293	282.64899	95.980316	315.78851	62.840794	288.01932	97.707962	186.66869	190.31137	0.74650586	0.25349414	0.83403081	0.16596918	0.76068944	0.25805706	204.99805	0.95634836	0.13014089	2.549279	1.3504347	0.91965353	171.70312
0	O=C(C=Cc1ccc(OCC2OC2)cc1)c1ccccc1	91.5	14	0.5	1	7	3.592818	8.4277382	1147	26	12	37	48.936237	1.322601	16	6	0.15384616	12	39	2	7	0.17948718	25	0	11.567162	10.342417	6.930532	5.7092309	1	280.323	21	0	18	0	0	0	0	3	0	0	23	14.493353	12.07914	10.309663	7.9158163	0	0.48250595	5.523562	106	1.2781163	1.5405381	-1.5405381	0.12078754	0.23976427	2.2085397	106.60728	4.9049287	8.458519	0	0	0	38.973251	98.03923	0	0	0	13.566921	5.0075121	0.93312925	0.56013626	0.066870749	0.066870749	0.43986374	0	259.19174	155.58691	18.574432	18.574432	122.17927	0	1.54	-1.54	1.54	-1.54	0.12077922	0.23961039	0.93312925	0.56013626	0.066870749	0.066870749	0.43986374	0	259.19174	155.58691	18.574432	18.574432	122.17927	0	0.12077922	0.23961039	15.879017	8.0222225	4.7333822	11.409887	5.660697	3.293556	3.0756147	44.754688	22.281313	8.2215891	2	0	0	0	16	16.070677	0	0	0	230.88599	19.420795	0	3.3603001	10.999887	5.6876111	17.468536	41.852516	30.233366	0	0	176.43184	17.643185	5.2434282	8.1483498	34.862103	10.999887	0	18.083227	0	176.43184	65.183311	0	38.830002	0.71306741	277.76617	393.12271	3.7079999	4.3836179	-151.02206	-937.98645	-1.1661	-8.8695202	8.8695202	-0.47793999	71.64122	13.309241	1.521595	43.091454	0.10443712	-6.479682	0.96249115	3.1152329	0.54901665	11.058364	41.569859	4.5767484	-151.38177	-931.5307	-12.78919	-8.9157896	8.9157896	-0.31400999	1.1598192	5972.4048	4.6157818	4.1337943	-141.22556	-921.81335	-2.87322	-8.9678898	8.9678898	-0.53434998	556.15314	343.64465	212.50848	505.35416	50.799	529.21277	327.26306	131.13618	201.94971	0.61789572	0.38210425	0.90866005	0.091339953	0.95155942	0.58844054	317.45175	0.98439896	0.037567575	4.7417994	1.3210913	0.91907245	284.76562
0	O=C(ON=C(Cc1ccccc1)c1ccccc1)c1ccccc1	91.800003	12	0.5	1	6	3.3726585	8.8896847	1436	32	18	41	55.934097	1.3642462	17	6	0.13953489	18	43	2	7	0.1627907	23	0	13.131071	11.867361	7.7535868	6.9391575	0	315.37198	24	0	21	0	0	0	1	2	0	0	26	16.614674	14.200459	11.8265	9.9326534	0	0.43739632	5.7004399	118	1.5017946	1.4690262	-1.4690262	0.21600622	0.17506012	19.440624	70.680344	0	0	0	0	14.708499	28.926888	159.31375	10.885262	5.9023595	0	13.566921	0	0.91257495	0.67587668	0.041947704	0.087425061	0.32412329	0.04547736	295.14923	218.59518	13.566921	28.275419	104.82947	14.708499	1.471	-1.4680001	1.471	-1.4680001	0.21549965	0.17506813	0.91257495	0.67587668	0.041947704	0.087425061	0.32412329	0.04547736	295.14923	218.59518	13.566921	28.275419	104.82947	14.708499	0.21549965	0.17506813	18.781065	10.222222	6.046401	12.53642	6.6918907	3.9029756	3.4955146	50.999481	21.458519	9.6952686	2	0	0	0	19	24.452183	0	0	0	259.56152	27.31041	0	4.4903698	0	10.502212	11.218763	0	33.418941	38.268269	0	264.64777	0	0	9.49825	35.080978	19.399862	0	9.5567245	0	283.51617	10.502212	0	38.66	0.69731337	323.42465	452.26724	5.8369999	3.359524	-163.35925	-1165.0135	55.493641	-9.2911701	9.2911701	-0.51674998	76.545029	7.4886036	2.5397758	57.665073	0.057564065	-1.6926155	1.8110073	4.7791953	0.95783788	4.7435813	55.125298	3.3250656	-163.62959	-1157.3519	44.206291	-9.1959	9.1959	-0.53609997	0.4868868	4781.4863	3.8937664	3.4797952	-151.60475	-1145.1503	54.595409	-9.4388399	9.4388399	-0.53425002	585.61353	306.90536	278.70813	544.85999	40.75354	451.45779	409.14355	28.197235	42.314259	0.52407497	0.47592506	0.93040884	0.069591194	0.77091426	0.69865799	357.46198	0.97084212	0.10472302	3.5834043	2.1079218	1.1596231	324.84375
0	O=C(NNc1ccccc1)C1(C)CCC(C)C1(C)C	92	10	0.5	1	5	3.0834303	8.1859016	719	32	6	43	57.290283	1.3323323	24	8	0.18181819	6	44	1	8	0.18181819	37	0	12.286564	10.878315	6.9926348	6.0385108	1	260.38098	19	0	16	0	0	0	2	1	0	0	20	14.096012	11.681798	8.8768454	6.9829988	0	0.5023343	5.321928	100	1.9012483	1.3997815	-1.3997815	0.17261216	0.20436849	79.211113	21.326929	0	17.238026	12.949531	0	0	41.912434	111.75542	0	0	3.8753545	17.442276	0	0.88791001	0.57238841	0.069731295	0.11209001	0.42761159	0.042358723	271.44394	174.98549	21.317631	34.267162	130.7256	12.949531	1.404	-1.399	1.404	-1.399	0.17236467	0.20443174	0.88791001	0.57238841	0.069731295	0.11209001	0.42761159	0.042358723	271.44394	174.98549	21.317631	34.267162	130.7256	12.949531	0.17236467	0.20443174	15.39	5.7800002	2.8800001	12.825631	4.7647924	2.3540628	3.216393	47.165031	27.194967	7.8036571	1	0	0	2	14	13.566921	0	0	18.842079	230.5018	19.649082	0	3.5920999	17.888229	23.147013	23.862217	0	4.4107962	0	0	88.215919	37.736813	136.06081	7.84934	23.862217	0	22.299025	0	20.644976	125.95274	5.2587838	133.30406	41.130001	0.66388726	305.71109	392.20667	3.8	2.6251862	-134.995	-985.39148	-9.28302	-8.73458	8.73458	0.40439999	77.236198	16.614828	1.7387018	38.479729	0.26955551	-1.3572851	-0.27747139	6.4080935	0.58770728	15.741462	36.741028	2.3154552	-135.3475	-975.55688	18.39109	-8.8166599	8.8166599	0.25667	0.50960797	3329.8616	3.5760901	2.4299073	-125.06134	-965.02136	-17.341551	-8.7378101	8.7378101	0.29150999	508.56509	329.97968	178.58543	485.44522	23.119877	463.29144	249.84103	151.39423	213.45041	0.64884448	0.35115552	0.954539	0.045460995	0.91097766	0.49126658	315.1481	0.92951715	0.11334132	3.4529061	1.4661981	1.1624624	280.125
0	[S+2]([O-])([O-])(OCC1OC(OC1CO[S+2]([O-])([O-])c1ccc(C)cc1)(C)C)c1ccc(C)cc1	92	17	0.47058824	0.8888889	9	3.7697418	9.6098833	2951	47	12	57	92.024635	1.6144673	26	12	0.20338982	12	59	0	12	0.20338982	47	0	19.403193	13.687716	12.474312	6.7925644	0	470.56299	31	0	21	0	0	0	0	8	0	2	33	22.863596	15.03517	14.378577	8.5705166	0	0.36097246	6.044394	166	1.5305574	2.5251007	-2.5251007	0.11778679	0.13606578	147.16838	52.463718	23.025566	1.1085443	0	8.3692026	0	128.4274	0	0	0	64.033043	9.8901939	5.0075121	0.8013624	0.47181159	0.17959478	0.19863762	0.52818841	0.019042833	352.1936	207.35815	78.930756	87.299957	232.13541	8.3692026	2.5250001	-2.526	2.5250001	-2.526	0.11762376	0.13618369	0.8013624	0.47181159	0.17959478	0.19863762	0.52818841	0.019042833	352.1936	207.35815	78.930756	87.299957	232.13541	8.3692026	0.11762376	0.13618369	25.619835	10.092	6.9916768	24.226595	9.5248241	6.5894632	7.4436793	66.512619	49.039383	11.707892	8	0	0	0	21	78.930756	0	0	0	319.03058	23.025566	0	2.93434	0	96.343376	69.194199	41.852516	6.37115	3.1014678	0	141.14548	0	133.30406	11.24586	135.43398	0	3.1014678	19.308449	0	141.14548	41.852516	150.47035	105.2	0.82652426	439.49356	569.32751	4.007	1.9930916	-260.11813	-2051.7607	-276.76297	-10.24585	10.24585	-0.90524	51.001747	8.0561066	-7.0763645	35.238117	0.036743976	-14.298155	0.1364478	3.752624	1.743775	3.7817085	42.31448	2.8205779	-263.41464	-2013.8734	31.78054	-10.23478	10.23478	-1.73405	0.37624559	13375.19	5.331398	1.9483701	-243.26408	-1995.507	-268.81146	-10.22206	10.22206	-0.72106999	759.10876	481.19028	277.91849	625.27869	133.83005	1215.0055	702.02209	203.2718	512.9834	0.63388848	0.36611155	0.82370108	0.17629892	1.6005684	0.92479777	476.46646	1.1463603	0.041788541	5.607934	1.751442	1.1463876	410.48438
0	[S+2]([O-])([O-])(OCC1OC(OC1CO[S+2]([O-])([O-])c1ccc(C)cc1)(C)C)c1ccc(C)cc1	92	17	0.47058824	0.8888889	9	3.7697418	9.6098833	2951	47	12	57	92.024635	1.6144673	26	12	0.20338982	12	59	0	12	0.20338982	47	0	19.403193	13.687716	12.474312	6.7925644	0	470.56299	31	0	21	0	0	0	0	8	0	2	33	22.863596	15.03517	14.378577	8.5705166	0	0.36097246	6.044394	166	1.5305574	2.5251007	-2.5251007	0.11778679	0.13606578	147.16838	52.463718	23.025566	1.1085443	0	8.3692026	0	128.4274	0	0	0	64.033043	9.8901939	5.0075121	0.8013624	0.47181159	0.17959478	0.19863762	0.52818841	0.019042833	352.1936	207.35815	78.930756	87.299957	232.13541	8.3692026	2.5250001	-2.526	2.5250001	-2.526	0.11762376	0.13618369	0.8013624	0.47181159	0.17959478	0.19863762	0.52818841	0.019042833	352.1936	207.35815	78.930756	87.299957	232.13541	8.3692026	0.11762376	0.13618369	25.619835	10.092	6.9916768	24.226595	9.5248241	6.5894632	7.4436793	66.512619	49.039383	11.707892	8	0	0	0	21	78.930756	0	0	0	319.03058	23.025566	0	2.93434	0	96.343376	69.194199	41.852516	6.37115	3.1014678	0	141.14548	0	133.30406	11.24586	135.43398	0	3.1014678	19.308449	0	141.14548	41.852516	150.47035	105.2	0.82652426	439.49356	569.32751	4.007	3.0161395	-260.11823	-2045.0131	-276.80969	-10.24306	10.24306	-0.91873002	50.957016	7.9507699	-7.1648951	35.374001	0.028116461	-13.945593	0.08721967	3.736701	1.699056	3.7802088	42.538895	4.2150097	-263.41534	-2013.6731	30.26252	-10.24725	10.24725	-1.72016	0.55602109	13287.061	5.3138046	3.0705576	-243.26472	-1994.4934	-269.14984	-10.23027	10.23027	-0.71212	763.13214	477.4874	285.64474	622.14307	140.98909	1205.6556	721.53864	191.84267	484.11707	0.62569427	0.37430573	0.81524944	0.18475056	1.579878	0.94549632	477.04605	1.1289561	0.03670932	5.581965	1.7981532	1.0694864	416.8125
0	OC(C)C(O)(c1ccccc1)c1ccccc1	92	8	0.5	1	4	2.6970255	7.9155951	474	28	12	33	41.861649	1.2685348	16	6	0.17647059	12	34	0	6	0.17647059	22	0	9.7452803	8.850853	5.6691985	5.1873927	0	228.291	17	0	15	0	0	0	0	2	0	0	18	12.303119	10.303119	8.1537189	7.0763688	0	0.54234898	5.1699252	86	2.125098	1.4101369	-1.4101369	0.14976731	0.27552581	12.796158	51.824173	0	0	20.648346	0	0	23.164757	122.54904	0	0	0	0	15.535081	0.85322171	0.65410709	0.063018151	0.14677829	0.34589294	0.083760142	210.33412	161.24887	15.535081	36.183426	85.268677	20.648346	1.4119999	-1.408	1.4119999	-1.408	0.14943343	0.27627841	0.85322171	0.65410709	0.063018151	0.14677829	0.34589294	0.083760142	210.33412	161.24887	15.535081	36.183426	85.268677	20.648346	0.14943343	0.27627841	13.432098	5.7600002	2.7128029	9.936574	4.1733589	1.9330813	2.4393463	38.672688	17.491312	6.8914814	2	0	0	2	15	0	0	0	0	200.36899	0	27.133842	2.6148	50.770454	0	6.4686494	0	6.37115	0	0	176.43184	0	33.326015	6.7680602	0	50.770454	0	12.839799	0	176.43184	0	33.326015	40.459999	0.68314642	246.51755	334.17578	3.1270001	2.1065297	-120.60463	-785.87152	-45.356152	-9.5122805	9.5122805	0.14478999	57.619801	3.3447595	2.1300433	41.995193	0.015269468	-0.42134875	0.20376799	7.4871759	0.60144913	4.5736327	39.86515	2.1531162	-120.87293	-775.89801	-27.356979	-9.3371401	9.3371401	-0.037149999	0.5335111	1876.8882	2.867311	1.6549145	-113.20222	-773.09583	-40.01968	-9.6287403	9.6287403	0.02348	446.93472	260.78317	186.15154	391.52841	55.406296	368.22583	262.10138	74.63163	106.12447	0.58349276	0.41650724	0.87603045	0.12396955	0.82389182	0.58644217	265.92072	0.95102674	0.29530644	2.381947	1.8067024	1.2944001	240.04688
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N(c1ccccc1)c1ccccc1	92	14	0.5	1	7	3.6125364	10.394606	4707	91	12	50	87.247993	1.7449598	10	11	0.21568628	12	51	1	11	0.21568628	38	0	18.554361	11.273502	9.9090099	5.8213673	0	615.28296	40	0	21	0	17	0	1	1	0	0	41	31.380468	12.803119	17.749018	7.6716685	0	0.29168332	6.3575521	222	2.5834424	4.2223105	-4.2223105	0.10902481	0.065339386	13.399102	42.653858	0	0	0	0	37.627407	49.019615	73.529427	0	202.44681	0	13.566921	0	0.88156128	0.78326929	0.031387243	0.11843873	0.21673073	0.087051481	381.0488	338.56277	13.566921	51.194328	93.680367	37.627407	4.224	-4.2259998	4.224	-4.2259998	0.10890152	0.065309986	0.88156128	0.78326929	0.031387243	0.11843873	0.21673073	0.087051481	381.0488	338.56277	13.566921	51.194328	93.680367	37.627407	0.10890152	0.065309986	36.192741	11.493061	5.6783929	28.856953	9.1074238	4.4804697	6.5703125	54.998932	34.321072	9.8669167	1	0	0	0	35	13.566921	0	0	0	385.20963	26.348633	0	8.3606997	3.1243138	25.78681	23.862217	0	0	0	0	176.43184	0	259.83542	10.0714	23.862217	254.32193	23.65234	0	5.513495	176.43184	5.2587838	0	20.309999	1.1474743	432.24313	536.2063	10.8102	4.445086	-503.03897	-3713.7351	-743.00452	-9.1256704	9.1256704	-1.1189899	108.40208	7.5347772	6.602654	55.522762	0.022844439	4.5106754	2.0049126	6.2315669	0.65208298	37.085213	48.920105	4.7454405	-498.84915	-3633.5842	-703.54858	-9.2985401	9.2985401	-1.73124	0.5200671	14213.414	4.8063097	4.1656795	-459.03622	-3577.0107	-800.75616	-9.1900101	9.1900101	-1.53493	680.39313	186.55373	493.83939	655.26685	25.126232	788.00293	2086.9651	307.28564	1298.9623	0.27418521	0.72581476	0.96307099	0.036928993	1.1581583	3.0672934	438.90024	1.5801176	0.055090576	4.6218252	2.0438087	1.0848062	389.39062
0	OC(c1ccccc1)(c1ccccc1)C(N)C(C)C	92	8	0.5	1	4	2.7471521	8.2517881	634	32	12	40	51.151588	1.2787898	21	8	0.19512194	12	41	0	8	0.19512194	29	0	11.452767	10.428204	6.6550164	6.0980763	0	255.36099	19	0	17	0	0	0	1	1	0	0	20	13.880469	11.880469	9.0644026	7.9870524	0	0.5023343	5.321928	96	2.2009869	1.4637423	-1.4637423	0.14425203	0.25804883	37.269047	42.653858	17.238026	0	10.324173	0	0	4.4170794	160.04439	0	0	0	0	14.418659	0.91359693	0.62465727	0.050350592	0.086403057	0.37534273	0.036052465	261.62241	178.88013	14.418659	24.742832	107.48511	10.324173	1.464	-1.46	1.464	-1.46	0.14412569	0.2589041	0.91359693	0.62465727	0.050350592	0.086403057	0.37534273	0.036052465	261.62241	178.88013	14.418659	24.742832	107.48511	10.324173	0.14412569	0.2589041	15.39	6.6352043	3.1911356	11.783929	4.9989676	2.3739359	3.1003938	45.824654	22.297346	7.9521112	2	0	0	2	17	0	0	0	0	230.22702	0	31.30941	3.2172999	58.282413	0	3.9819686	0	10.781946	0	0	176.43184	0	66.652031	7.88132	0	25.385227	4.4107962	10.353119	32.897186	176.43184	0	66.652031	46.25	0.65614587	286.36523	389.18326	3.8770001	2.3019078	-129.77304	-956.47577	-0.90346998	-9.1544399	9.1544399	0.24171001	65.481216	6.9186821	1.5175481	48.95586	0.056487121	1.1349041	0.60979366	10.462166	1.0214587	-1.5217732	47.438309	2.457756	-130.03676	-942.73035	26.6429	-9.1211796	9.1211796	-0.071439996	0.31283298	2370.0193	3.0464823	2.4116788	-121.12093	-939.07336	4.3174	-9.2242002	9.2242002	-0.00354	488.85028	315.25769	173.59258	457.74438	31.105896	461.53726	253.44514	141.66513	208.09212	0.64489627	0.35510376	0.9363693	0.063630722	0.9441281	0.51845151	306.52438	0.91435063	0.20673464	2.4901047	2.1375153	1.1322029	279.28125
0	S(C)C(N(C)C)=C(C#N)C(=O)OCC	92	7	0.42857143	0.75	4	2.6306241	7.339777	309	19	0	28	48.773643	1.7419158	14	10	0.37037036	0	27	2	11	0.4074074	24	1	9.6427755	6.7071066	5.3327885	1.4571068	0	214.289	14	0	9	0	0	0	2	2	0	1	13	11.137828	7.1462646	6.5781159	1.7820218	0	0.56466961	4.7004399	58	4.3753648	1.2183731	-1.2183731	0.25134325	0.25536975	51.184631	32.157677	22.508045	0	0	0	14.708499	85.948792	0	19.760618	17.742489	0	13.566921	2.503756	0.88165563	0.5364573	0.061790943	0.11834438	0.46354273	0.056553438	229.30226	139.52258	16.070677	30.779177	120.55885	14.708499	1.2130001	-1.219	1.2130001	-1.219	0.25226709	0.25512716	0.88165563	0.5364573	0.061790943	0.11834438	0.46354273	0.056553438	229.30226	139.52258	16.070677	30.779177	120.55885	14.708499	0.25226709	0.25512716	14	7.3125	4.3878117	12.365009	6.3921552	3.8053422	5.645647	31.879103	23.098898	5.8405437	2	0	0	0	8	31.30941	0	0	0	192.91902	25.887869	0	0.98128402	0	10.869778	34.862103	68.587364	0	101.79303	0	0	0	65.545555	5.6475	34.862103	34.18367	0	20.909227	0	0	28.671722	163.0311	53.330002	0.76263803	260.08142	280.98389	1.262	5.8151956	-112.44733	-633.11737	-29.886789	-9.0613699	9.0613699	-0.62827998	42.270359	7.5994892	0.1262489	18.028803	0.12673144	-1.6696812	-2.2382548	3.6960473	0.18209043	15.057545	17.902554	5.1619744	-114.29828	-630.74176	-35.5942	-9.60777	9.60777	-0.72297001	0.5487799	1594.4061	2.7277184	5.7722883	-103.14957	-614.19843	-24.478319	-8.9731197	8.9731197	-0.94578999	430.19485	254.44751	175.74733	395.84296	34.351871	308.64484	214.23599	78.700188	94.408852	0.59147042	0.40852961	0.92014813	0.079851888	0.7174536	0.49799758	254.87654	1.0179244	0.12821284	2.7663569	1.5409027	0.99054444	210.51562
0	Clc1ccc2oc3CCC(C)c4cc(oc4c3c2c1)C	92.5	8	0.5	1	4	2.8096626	8.3865633	698	37	14	35	49.434677	1.4124194	15	2	0.052631579	15	38	0	2	0.052631579	23	0	12.251355	10.300965	7.3266544	5.9432111	0	286.758	20	0	17	1	0	0	0	2	0	0	23	13.853006	11.438793	9.6310301	7.4206867	0	0.51481563	5.523562	116	1.637446	1.2268856	-1.2268856	0.1161094	0.37457505	64.557388	19.270084	33.834076	0	0	0	0	76.468605	48.329624	0	0	0	0	5.0075121	0.97976494	0.52453697	0.020235047	0.020235047	0.47546303	0	242.45978	129.80574	5.0075121	5.0075121	117.66154	0	1.228	-1.227	1.228	-1.227	0.11563518	0.37489814	0.97976494	0.52453697	0.020235047	0.020235047	0.47546303	0	242.45978	129.80574	5.0075121	5.0075121	117.66154	0	0.11563518	0.37489814	13.648394	5.0253062	2.2032001	10.811134	3.9281788	1.7055298	2.1234033	43.705894	20.650105	8.0281019	0	0	0	0	14	0	0	0	0	196.60371	38.841591	0	5.7305899	0	0	0	0	14.083217	37.883099	4.4107962	90.116913	18.868406	105.80067	8.0739002	19.014692	0	0	18.494013	19.544178	108.30955	0	105.80067	26.280001	0.76371801	247.46729	375.47626	4.5469999	2.3495743	-147.24762	-971.76019	-2.7246499	-8.2426901	8.2426901	-0.47242999	25.012423	6.8687491	-2.9288683	20.656433	0.002878249	-2.5386114	-0.030356798	2.2913086	0.15235208	-4.7765894	23.5853	2.3298671	-146.74295	-964.6095	-39.971142	-8.4742498	8.4742498	-0.70692003	0.7156502	3285.717	3.3849895	1.7652564	-136.51511	-955.16211	-21.782801	-8.33428	8.33428	-0.51631999	492.68356	302.4476	190.23596	481.17996	11.50359	371.40564	233.41953	112.21162	137.98611	0.61387801	0.38612202	0.97665113	0.02334884	0.75384218	0.47377172	291.1192	1.0522022	0.076296858	2.7749786	2.2578454	0.76650143	272.53125
0	O=C1Cc2cc(C)cc(OC)c21	92.5	6	0.5	1	3	2.3291202	6.880477	183	16	6	22	29.668934	1.3485879	10	3	0.13043478	6	23	1	3	0.13043478	16	0	7.1783037	6.3618073	3.928304	3.1118073	0	162.188	12	0	10	0	0	0	0	2	0	0	13	8.7151785	7.0080719	5.7195454	4.0268402	0	0.68129086	4.7004399	64	2.0489068	0.83532965	-0.83532965	0.20374241	0.41564062	55.025902	31.99399	0	8.458519	0	0	0	35.419662	12.254904	0	0	0	13.566921	2.503756	0.89906853	0.40035033	0.10093147	0.10093147	0.59964967	0	143.15297	63.745243	16.070677	16.070677	95.478409	0	0.83499998	-0.83600003	0.83499998	-0.83600003	0.20359281	0.41507176	0.89906853	0.40035033	0.10093147	0.10093147	0.59964967	0	143.15297	63.745243	16.070677	16.070677	95.478409	0	0.20359281	0.41507176	8.5917158	3.0470915	1.3313609	6.3585672	2.1864231	0.93219805	1.1585431	25.871929	13.80607	4.6446576	1	0	0	0	8	13.566921	0	0	0	119.11798	19.420795	0	1.74239	10.999887	5.6876111	0	0	33.418941	54.252274	0	35.286369	0	38.569443	4.57655	23.862217	10.999887	0	14.800153	0	54.154774	5.6876111	68.709885	26.299999	0.7223419	159.22365	224.53079	1.865	2.3468928	-89.187477	-449.78372	-12.30417	-9.3447304	9.3447304	-0.36348	47.587196	27.270964	-0.48068163	20.782578	0.0000371	-2.5797312	-2.7598684	2.6806529	0.095379449	-0.38716504	21.26326	1.9410106	-89.466362	-447.00464	-34.134811	-9.2085505	9.2085505	-0.49395999	0.58710748	944.44696	2.4131229	2.190244	-83.463982	-440.46082	-26.539129	-9.3840799	9.3840799	-0.40792	353.25397	254.95651	98.297447	318.84302	34.410942	212.88869	82.176666	156.65907	130.71202	0.72173715	0.27826282	0.90258867	0.097411342	0.60265052	0.23262772	187.07941	0.98575801	0.040411498	2.3338451	1.7121398	0.46916381	164.53125
0	Cc1ccc2c(c1)c1CCCCc1c1CCCCc21	92.5	8	0.375	0.60000002	5	2.707185	8.245574	600	35	10	41	40.841515	0.99613446	22	1	0.022727273	11	44	0	1	0.022727273	33	0	11.888906	11.888906	7.9022474	7.9022474	0	250.38499	19	0	19	0	0	0	0	0	0	0	22	12.819627	12.819627	9.3433371	9.3433371	0	0.53475124	5.4594316	108	1.6461092	0.73581773	-0.73581773	0.085119829	0.079145946	81.042336	12.796158	0	0	0	0	0	103.81796	36.764713	0	0	0	0	0	1	0.59970129	0	0	0.40029871	0	234.42116	140.58267	0	0	93.838493	0	0.73500001	-0.73699999	0.73500001	-0.73699999	0.085714288	0.078697421	1	0.59970129	0	0	0.40029871	0	234.42116	140.58267	0	0	93.838493	0	0.085714288	0.078697421	12.719008	5.0800781	2.0860119	10.199077	4.0199051	1.6336365	2.1578591	48.109447	24.050554	8.0329723	0	0	0	0	19	0	0	0	0	218.76167	0	0	4.9057002	0	0	0	0	15.927875	75.473625	0	58.075481	75.473625	33.326015	8.1969004	0	0	0	15.927875	5.1459289	203.8768	0	33.326015	0	0.63718069	234.42116	392.95761	7.0950999	0.29360858	-118.68668	-894.46277	-6.0638299	-8.24862	8.24862	-0.16082001	50.088585	4.8750548	-0.10249869	49.917938	0.029468007	0.82499444	-0.11073711	8.4853125	0.10769888	-13.108455	50.020439	0.069885619	-118.89384	-884.93079	4.3294301	-8.4752598	8.4752598	-0.47156999	0.02108031	2517.9841	3.1711905	0.30738249	-112.38087	-881.52734	-2.01419	-8.3780499	8.3780499	-0.27873999	488.70184	348.08179	140.62006	488.70184	0	255.84012	103.63699	207.46172	152.20312	0.71225798	0.28774202	1	0	0.52350962	0.21206588	290.1116	0.88981283	0.05446431	2.7656257	2.4470713	0.64543039	281.39062
0	O=C(OC)C1CCCC=2c3cc(OC)ccc3N=C=21	92.5	10	0.5	1	5	2.9671855	8.2109175	661	32	0	35	52.16666	1.490476	16	5	0.13513513	0	37	5	5	0.13513513	32	0	11.10268	9.4307213	6.4532685	4.5771856	1	258.297	19	0	15	0	0	0	1	3	0	0	21	13.405413	10.284093	9.2407131	5.6161566	0	0.51875818	5.3923173	102	1.737739	1.4302479	-1.4302479	0.18721525	0.24323906	82.061554	53.546543	6.6995511	0	0	14.708499	0	65.077194	0	0	0	0	19.249496	5.0075121	0.84182888	0.3626307	0.098465495	0.1581711	0.63736928	0.059705615	207.38484	89.334198	24.25701	38.965508	157.01616	14.708499	1.398	-1.399	1.398	-1.399	0.1981402	0.24874911	0.84182888	0.38086089	0.098465495	0.1581711	0.61913913	0.059705615	207.38484	93.825211	24.25701	38.965508	152.52515	14.708499	0.1981402	0.24874911	13.959184	5.7800002	2.4921579	10.784314	4.3962359	1.8724943	2.4952836	40.574688	23.601313	7.1428423	2	0	0	0	12	19.249496	0	0	0	179.493	34.874081	0	2.3427899	0	10.502212	45.861992	3.9819686	4.4107962	99.167847	0	52.929554	56.605217	0	7.1293001	45.861992	16.78553	8.392765	11.614578	0	109.53477	10.502212	70.767738	47.889999	0.7381115	246.35036	349.94305	1.834	3.8970218	-143.41539	-916.46014	-46.272518	-8.7735205	8.4535904	-5.2766399	49.666981	18.422791	-0.81862926	22.342333	0.17263961	-5.8677988	-0.12541682	4.8826008	2.9847987	3.9720321	23.160963	3.8140574	-143.82974	-909.28333	-48.759602	-8.8451204	8.6156998	-5.4250202	0.22788209	2998.054	3.4069052	3.9826996	-132.93633	-898.8938	-54.80888	-8.94734	8.5490999	-5.3963799	494.48886	384.40012	110.08875	434.75873	59.730145	532.00977	152.25273	274.31137	379.75705	0.77736861	0.22263139	0.87920833	0.12079169	1.0758781	0.30789921	280.32007	1.0290077	0.085851081	3.2974644	1.8064919	0.96616876	251.01562
0	ON=C(CC)C1CC2(C)CCC1C2(C)C	92.5	6	0.5	1	3	2.4825389	7.5428123	324	26	0	38	47.273605	1.2440422	23	7	0.17948718	0	39	1	8	0.20512821	38	0	10.377555	9.4831276	6.1685538	5.744947	1	209.33299	15	0	13	0	0	0	1	1	0	0	16	11.267585	9.5604782	6.9596553	5.8443003	0	0.59002918	5	84	2.2155364	0.87611824	-0.87611824	0.28148198	0.30358666	100.53804	0	0	0	10.324173	0	0	34.805252	74.990707	10.885262	0	0	11.166143	0	0.91145664	0.54323101	0.046006192	0.088543333	0.45676902	0.042537145	221.21927	131.84737	11.166143	21.490316	110.86221	10.324173	0.87900001	-0.87699997	0.87900001	-0.87699997	0.28100115	0.30330673	0.91145664	0.54323101	0.046006192	0.088543333	0.45676902	0.042537145	221.21927	131.84737	11.166143	21.490316	110.86221	10.324173	0.28100115	0.30330673	11.484375	3.5	1.3961219	10.777512	3.2687471	1.2987486	2.3485973	40.11824	25.143761	6.1802521	2	0	0	1	12	10.885262	0	0	0	185.28485	6.6995511	16.965525	3.6889999	0	2.7567475	25.604103	0	8.8215923	19.399862	0	0	75.473625	133.30406	6.3073802	0	19.399862	34.425694	0	0	75.473625	2.7567475	133.30406	32.59	0.65308958	242.70958	320.52725	3.431	1.0107685	-108.69164	-750.16882	11.93183	-9.17869	9.17869	0.95613003	310.89713	207.27	-0.89984769	54.328743	0.29001358	-0.62093633	-3.3768239	41.982548	0.046831589	11.412578	55.026604	0.92864686	-109.01451	-734.91217	60.609371	-8.3376398	8.3376398	-0.6728	0.16909638	1666.0476	2.8211415	0.90525413	-101.88947	-738.35034	-5.06248	-9.2905998	9.2905998	0.72737002	438.82104	323.12424	115.69682	390.00162	48.819416	284.02621	101.4661	207.42743	182.5601	0.73634624	0.26365376	0.88874871	0.11125131	0.64724839	0.23122433	265.17545	0.88448614	0.22925937	2.5665965	1.4683838	1.2289131	236.67188
0	O=C(c1cccc(C)c1)c1ccc(OC)c(OC)c1	92.5	10	0.5	1	5	3.1046598	8.1972761	720	29	12	35	46.77002	1.3362862	16	7	0.19444445	12	36	1	7	0.19444445	23	0	11.266197	10.041451	5.9882703	4.559401	0	256.30099	19	0	16	0	0	0	0	3	0	0	20	13.828063	11.413849	9.1513968	6.3433366	0	0.5023343	5.321928	94	1.9141618	1.3804359	-1.3804359	0.13997626	0.25016817	67.208549	55.45002	16.917038	8.458519	0	0	0	69.97583	36.764713	0	0	0	13.566921	5.0075121	0.93204868	0.45844299	0.067951322	0.067951322	0.54155701	0	254.77467	125.31498	18.574432	18.574432	148.03413	0	1.382	-1.38	1.382	-1.38	0.13965268	0.25	0.93204868	0.45844299	0.067951322	0.067951322	0.54155701	0	254.77467	125.31498	18.574432	18.574432	148.03413	0	0.13965268	0.25	15.39	7.1358023	3.7616327	11.162408	5.074903	2.6343062	2.9814808	41.234688	22.281313	7.5296683	1	0	0	0	13	13.566921	0	0	0	218.01039	30.38307	0	3.2432201	21.999775	5.6876111	0	0	33.418941	70.767738	0	123.50229	0	43.81287	7.41575	23.862217	21.999775	0	20.043581	0	123.50229	5.6876111	104.09375	35.529999	0.70400345	273.34912	364.06213	3.45474	4.6589971	-140.0097	-879.51257	-58.82835	-9.1183596	9.1183596	-0.4357	78.65966	13.30065	2.5391934	47.906281	0.060137734	-5.9615288	1.636796	3.5241868	0.097061023	12.231614	45.367085	4.1566148	-140.38354	-872.40131	-63.016232	-9.0560102	9.0560102	-0.51046997	0.93189514	3297.4189	3.5868394	4.2365103	-131.04816	-864.52936	-62.453709	-9.2091503	9.2091503	-0.48537001	513.29932	350.46057	162.83876	475.58575	37.713573	484.33649	224.71748	187.62181	259.61902	0.6827606	0.31723937	0.92652714	0.073472865	0.9435752	0.43779033	292.7392	0.96740174	0.068673633	3.5977626	1.7361324	0.94281721	264.9375
0	O=[N+]([O-])c1cc(C)cc(c1O)C(c1oc(C)cc1)c1oc(C)cc1	92.5	9	0.44444445	0.80000001	5	3.0075727	8.9317675	1208	37	16	41	63.504475	1.5488896	17	8	0.18604651	16	43	1	8	0.18604651	26	0	13.568872	11.041451	7.4709516	5.842093	0	327.336	24	0	18	0	0	0	1	5	0	0	26	17.430357	12.438793	11.363081	7.6647038	0	0.43739632	5.7004399	128	1.8351313	2.0258129	-2.0258129	0.14857988	0.22894211	52.851917	33.885735	33.834076	8.458519	10.324173	0	6.6995511	107.47119	12.254904	0	0	0	33.931049	12.775052	0.79605556	0.5326066	0.14946614	0.20394446	0.4673934	0.054478329	248.75635	166.43219	46.7061	63.729824	146.05397	17.023724	2.027	-2.0250001	2.027	-2.0250001	0.14849532	0.2291358	0.79605556	0.5326066	0.14946614	0.20394446	0.4673934	0.054478329	248.75635	166.43219	46.7061	63.729824	146.05397	17.023724	0.14849532	0.2291358	18.781065	7.7091413	4.0655999	13.365939	5.3982859	2.8138499	3.0063818	48.125481	23.67252	8.8429899	1	0	0	1	13	0	0	0	0	193.72997	87.93071	13.566921	4.5918598	25.385227	7.0856161	0	50.935009	28.166433	19.014692	4.4107962	105.85911	0	107.97822	8.7333202	26.100309	25.385227	50.935009	37.82066	2.7567475	105.85911	0	99.978043	92.330002	0.77134913	312.48618	424.36813	3.378	5.0006633	-188.28258	-1327.4298	-22.425261	-8.9997702	8.9997702	-1.03461	39.34211	6.190269	-6.7127881	27.470461	0.039805792	-8.5909233	1.0333837	4.0437536	1.5702032	0.56443769	34.18325	5.0341816	-188.84364	-1315.7407	-34.360008	-9.1584797	9.1584797	-1.04435	1.4075767	4136.2573	3.5547321	4.6084161	-174.36111	-1305.0374	-36.43885	-9.1236095	9.1236095	-1.1015	581.23694	341.8212	239.41574	470.3371	110.89984	692.87158	484.81686	102.40546	208.05469	0.58809268	0.41190732	0.80920029	0.19079971	1.1920639	0.83411229	345.36145	1.0672731	0.44711331	2.5636191	2.4731247	1.7142032	306.70312
0	O=C1OC(OC(=O)C1=Cc1oc(C)cc1)(C)C	92.5	9	0.44444445	0.80000001	5	2.9414842	7.8712215	517	23	5	29	43.232708	1.4907831	12	4	0.13333334	5	30	3	5	0.16666667	22	0	9.7732925	7.7320509	5.121027	3.4880338	0	236.22299	17	0	12	0	0	0	0	5	0	0	18	12.629392	8.5080719	7.8718104	4.3770099	0	0.54234898	5.1699252	90	1.9307933	1.5980136	-1.5980136	0.1890898	0.28820261	38.388474	12.796158	19.125578	1.1085443	0	0	29.416998	93.007744	0	0	0	0	32.141354	2.503756	0.71962667	0.55868369	0.1516273	0.28037331	0.44131634	0.12874602	164.4265	127.65285	34.645111	64.062111	100.83575	29.416998	1.597	-1.598	1.597	-1.598	0.18910457	0.28848562	0.71962667	0.55868369	0.1516273	0.28037331	0.44131634	0.12874602	164.4265	127.65285	34.645111	64.062111	100.83575	29.416998	0.18910457	0.28848562	13.432098	4.9382715	3.2632675	9.9567862	3.5857904	2.3306828	2.1001732	33.131516	20.782484	5.9399743	2	0	0	0	8	27.133842	0	0	0	138.96791	53.845306	0	1.80752	0	15.490929	69.724205	0	10.897642	12.692922	0	35.286369	17.643185	99.978043	5.7684999	79.231552	0	0	14.083217	0	35.286369	33.134113	99.978043	65.739998	0.79834533	228.4886	295.89075	2.201	4.6419077	-143.19289	-818.14081	-141.1691	-9.3195105	9.3195105	-1.45401	33.454735	15.115213	-10.462816	8.4533806	0.063214324	-2.9951441	-0.35400715	1.0108372	0.50615358	9.1660948	18.916197	4.4571385	-143.71159	-810.79553	-159.14619	-9.4532003	9.4532003	-1.382	0.82474685	2333.2068	3.1427913	4.2040024	-133.31125	-802.24591	-158.41071	-9.3790302	9.3790302	-1.45423	440.89813	259.34744	181.55072	331.52405	109.37411	414.17786	290.11804	77.796715	124.0598	0.58822525	0.41177472	0.75192887	0.24807115	0.93939573	0.65801603	248.20729	1.0957651	0.062892906	3.4569361	1.2066015	0.86694628	215.57812
0	ClC(Cl)c1ccc(cc1)C(Cl)Cl	92.5	7	0.42857143	0.75	4	2.6133058	6.8320513	206	15	6	18	27.548876	1.530493	6	2	0.11111111	6	18	0	2	0.11111111	12	0	8.9996758	4.4641018	5.0173321	2.3987174	0	243.948	12	0	8	4	0	0	0	0	0	0	12	9.1378279	5.1378284	5.6090608	3.2996597	0	0.65002245	4.5849624	56	2.3220382	0.65073627	-0.65073627	0.20391476	0.15275449	0	25.592316	6.5547252	0	0	0	0	4.4170794	167.3474	0	0	0	0	0	1	0.8423481	0	0	0.15765192	0	203.91153	171.76448	0	0	32.147041	0	0.64999998	-0.64999998	0.64999998	-0.64999998	0.20461538	0.15230769	1	0.8423481	0	0	0.15765192	0	203.91153	171.76448	0	0	32.147041	0	0.20461538	0.15230769	10.083333	4.296875	2.7777777	13.13833	5.7375913	3.7805686	6.2818642	26.800758	8.2392416	5.4785461	0	0	0	0	12	0	0	0	0	199.64075	0	0	4.8299999	0	0	0	0	6.37115	0	0	70.572739	10.081718	156.59457	5.5558	0	0	0	16.452868	0	70.572739	0	156.59457	0	1.0099189	203.91153	241.55205	4.45472	2.0826545	-112.84225	-477.07834	-14.86186	-10.13227	10.13227	-0.68901002	24.112034	1.0409689	1.0035377	19.082191	0.0000467	-1.2546651	0.24086443	2.1638258	0.021937208	1.5841352	18.078655	2.5716271	-109.56047	-469.33054	-17.049641	-10.24977	10.24977	-1.28541	0.44640762	2553.1086	3.2350874	1.998955	-100.05081	-463.19687	-7.04878	-10.09197	10.09197	-0.78816003	400.76004	91.586319	309.17374	400.76004	0	59.531105	200.96292	217.5874	141.43181	0.22853157	0.77146846	1	0	0.14854552	0.50145447	217.36259	1.2462221	0.083595358	2.3829086	1.2662752	0.68896705	195.75
0	O=C(C=Cc1ccc(N(C)C)cc1)CCc1ccccc1	92.5	14	0.5	1	7	3.6049252	8.4290228	1166	26	12	42	53.528042	1.2744772	21	8	0.18604651	12	43	2	9	0.20930232	29	0	12.620528	11.765066	7.1719995	5.8498411	1	279.383	21	0	19	0	0	0	1	1	0	0	22	15.07914	13.501789	10.147867	8.0824833	0	0.46827638	5.4594316	100	1.5398586	1.2462534	-1.2462534	0.12551214	0.23484051	58.054726	46.919247	0	8.458519	0	0	0	96.360481	98.03923	0	0	0	13.566921	0	0.95778793	0.64706659	0.042212065	0.042212065	0.35293341	0	307.83221	207.96663	13.566921	13.566921	113.43249	0	1.243	-1.248	1.243	-1.248	0.12550281	0.23477565	0.95778793	0.64706659	0.042212065	0.042212065	0.35293341	0	307.83221	207.96663	13.566921	13.566921	113.43249	0	0.12550281	0.23477565	17.355371	9.2091837	6.328125	12.470724	6.4982491	4.4032016	3.8589461	49.344654	25.895348	8.8517723	1	0	0	0	17	13.566921	0	0	0	277.72644	15.158071	0	3.96767	3.1243138	5.6876111	23.862217	0	6.37115	84.662781	0	176.43184	36.511589	2.7567475	8.9573002	23.862217	0	3.1243138	6.37115	2.7567475	214.16866	23.330795	65.794373	20.309999	0.65272117	321.39914	428.02808	4.1560001	1.6655648	-140.83029	-949.25555	32.892132	-7.9709601	7.9709601	0.04445	69.993652	13.04711	-0.5359385	45.322468	0.016893933	-1.4714246	0.70809108	3.9024775	0.14890285	6.9966102	45.858406	1.4670576	-141.11197	-941.83728	36.352779	-8.2164402	8.2164402	0.00053	0.50910252	6017.5278	4.6409731	1.5755358	-131.37065	-931.6424	25.435551	-7.8901401	7.8901401	-0.049090002	585.71515	364.00714	221.70801	570.8623	14.852848	452.46088	276.69159	142.29913	175.76929	0.62147468	0.37852532	0.9746415	0.025358485	0.77249306	0.47239959	343.99219	0.92491782	0.05258083	4.7159848	1.5228207	1.0813993	302.0625
0	FC(F)(F)C1(O)NC(O)(C(C(=O)OCC)C(c2ccc(C)cc2)C1C(=O)OCC)C(F)(F)F	92.5	10	0.5	1	5	3.0732672	9.8920479	2542	66	6	56	103.71184	1.8519971	23	14	0.24561404	6	57	2	14	0.24561404	49	0	17.750874	12.455666	9.8205767	6.345623	1	487.39297	33	0	20	0	6	0	1	6	0	0	34	25.405413	13.284093	15.046878	7.3685741	0	0.33706582	6.0874629	176	2.7947297	3.5832033	-3.5832033	0.12080879	0.10227091	51.184631	64.025673	8.6190128	0	20.648346	29.416998	18.091003	58.451572	51.228157	0	71.451813	0.13689101	27.133842	20.542593	0.72449213	0.5439018	0.11358958	0.27550787	0.45609823	0.16191828	304.96085	228.94487	47.813324	115.96967	191.98567	68.156349	3.579	-3.5799999	3.579	-3.5799999	0.12098352	0.10223464	0.72449213	0.5439018	0.11358958	0.27550787	0.45609823	0.16191828	304.96085	228.94487	47.813324	115.96967	191.98567	68.156349	0.12098352	0.10223464	29.231834	10.545954	5.5555553	24.778193	8.8908005	4.6651592	6.6756959	59.790237	38.76976	10.335791	5	0	0	3	24	27.133842	0	0	0	296.1618	34.424511	32.816418	2.5422201	68.781204	31.00996	69.724205	41.852516	15.192742	0	4.4107962	70.572739	0	189.73872	9.9311304	69.724205	140.53113	42.351376	10.781946	0	70.572739	57.343445	99.978043	105.09	0.91469455	420.93054	532.84778	3.42752	6.0520372	-343.43939	-2819.9241	-536.27582	-9.5181398	9.5181398	0.040010002	85.936333	26.98794	-0.3814528	46.083454	0.034804642	-9.9019985	0.74198055	9.3490324	5.1954775	2.7391241	46.464905	6.1672778	-342.5936	-2761.3806	-488.79785	-9.6452799	9.6452799	-0.34266999	0.99630249	6351.9321	3.6100507	6.7332554	-316.25061	-2749.4753	-539.45081	-9.7258101	9.7258101	-0.17699	612.26965	348.0401	264.22952	527.49908	84.770576	1245.6356	945.94171	83.810593	299.69388	0.56844252	0.43155745	0.86154699	0.13845301	2.0344558	1.5449756	432.77917	1.2612466	0.33436367	2.6205595	2.551486	1.5153172	386.4375
0	O=C1CC2CCCCC2(C)C2CCC3(C)C(CCC3C(C)CCC(=O)OC)C12	92.900002	14	0.5	1	7	3.4570522	9.3182344	1939	56	0	68	80.219055	1.179692	40	9	0.12676056	0	71	2	9	0.12676056	69	0	18.467022	17.242277	11.90505	10.884429	1	388.59198	28	0	25	0	0	0	0	3	0	0	31	20.104084	17.396976	13.308533	11.038477	0	0.39893496	5.9541965	158	1.5208648	1.7005347	-1.7005347	0.15401877	0.18730693	200.21956	12.796158	8.458519	0	0	14.708499	0	60.909191	73.64566	0	0	0	27.133842	2.503756	0.88923866	0.41009647	0.074024558	0.11076135	0.58990353	0.03673679	356.02908	164.19244	29.637598	44.346096	236.18274	14.708499	1.7029999	-1.7029999	1.7029999	-1.7029999	0.15384616	0.18731651	0.88923866	0.41009647	0.074024558	0.11076135	0.58990353	0.03673679	356.02908	164.19244	29.637598	44.346096	236.18274	14.708499	0.15384616	0.18731651	21.240376	7.921875	3.4489796	19.8717	7.3924584	3.2126334	5.2464542	73.077721	47.56028	11.247841	2	0	0	0	23	27.133842	0	0	0	311.02844	25.670774	0	5.8037	0	13.433075	58.724319	0	26.464777	35.383869	0	0	207.55246	99.978043	11.0638	58.724319	0	26.464777	0	0	207.55246	13.433075	135.36191	43.369999	0.66761476	400.37518	582.06024	5.625	3.2804198	-204.48622	-1882.1479	-154.75244	-8.9787502	8.9787502	0.93883997	439.09366	233.84344	-2.1785567	106.33899	0.16074562	-3.8982475	0.92130136	77.355446	0.070146009	21.08964	108.39436	2.6523659	-205.13959	-1832.8409	-112.79141	-9.5047398	9.5047398	0.45491001	0.50859869	9023.9629	4.8189421	3.0225084	-193.51427	-1863.0618	-171.66039	-9.1387701	9.1387701	0.84819001	671.49731	532.92773	138.56963	600.14435	71.352989	907.57587	235.98407	394.35809	671.59186	0.79364085	0.20635915	0.89374048	0.10625952	1.3515704	0.35142964	436.75604	0.93229449	0.076175183	4.5062265	1.6430628	1.2437118	416.8125
0	Br.S(Cc1ccc([N+](=O)[O-])cc1)C(=NN)C(N)=NN	93	11	1	0	0	3.2747502	8.0059443	704	24	6	32	65.855186	2.0579746	13	8	0.25806451	6	31	3	10	0.32258064	22	0	12.252761	5.0165076	5.74436	2.4249206	0	349.21298	19	1	9	0	0	0	6	2	0	1	18	13.543606	5.8449349	8.5789175	3.3745749	0	0.46811688	5.1699252	82	0.000000151	2.0717897	-2.0717897	0.13087337	0.1836587	43.717957	21.089579	41.177071	37.104202	0	6.6995511	0	2.2085397	44.270424	50.81604	18.842079	20.779165	33.931049	6.6511192	0.79204512	0.54233301	0.18748492	0.20795488	0.45766699	0.020469973	259.22589	177.49841	61.361332	68.060883	149.78836	6.6995511	2.073	-2.0710001	2.073	-2.0710001	0.13072841	0.1839691	0.79204512	0.54233301	0.18748492	0.20795488	0.45766699	0.020469973	259.22589	177.49841	61.361332	68.060883	149.78836	6.6995511	0.13072841	0.1839691	19	9.8336487	6.3209877	17.66197	9.1021528	5.8313456	8.461154	38.662308	17.057692	7.7925944	2	0	0	3	9	18.842079	0	0	60.704395	162.43341	60.496777	0	1.3276	98.446518	10.535443	0	50.935009	3.185575	33.326015	0	70.572739	0	111.16569	8.2068596	7.0856161	33.326015	50.935009	3.185575	101.20326	87.806305	3.4498267	91.175369	148.60001	0.99178958	327.28677	352.10391	2.4130001	6.2694159	-162.92627	-942.19849	84.832878	-8.9567204	8.9567204	-1.2724299	76.836365	14.217181	1.0526949	31.085171	0.064872436	-4.6345334	-0.33118039	20.160564	19.162775	11.63976	30.032475	6.1255636	-164.49809	-935.17999	100.51571	-9.8561401	9.8561401	-1.3817199	1.0877786	5452.1216	3.951278	6.3178663	-145.77846	-908.2088	99.462128	-9.1363497	9.1363497	-1.4521101	537.29718	263.75748	273.53973	416.00659	121.29061	546.76923	566.50079	9.7822723	19.731571	0.49089679	0.50910324	0.7742579	0.22574212	1.017629	1.0543528	330.26566	1.3035656	0.1128832	3.3645384	1.7030699	1.1304208	267.89062
0	O=C1CC2(C)C(=CC=C3C(OC(=O)C)=C(CC=C)C(=O)C(O)=C32)C(C)=C1C	93	11	0.45454547	0.83333331	6	3.1329796	9.2682199	1580	56	0	49	67.29615	1.3733908	22	9	0.17647059	0	51	9	10	0.19607843	42	0	15.933578	13.853372	8.7820683	7.5378404	1	366.41299	27	0	22	0	0	0	0	5	0	0	29	20.093494	15.386387	12.628952	9.5030546	0	0.40063059	5.8579812	148	1.990074	1.9803011	-1.9803011	0.13332434	0.17982179	102.32079	21.326929	16.917038	8.458519	18.782692	14.708499	0	52.822289	55.51239	22.301268	0	0	43.204517	7.7675405	0.76803613	0.49875528	0.13998602	0.23196386	0.50124472	0.09197782	279.65921	181.608	50.972057	84.463249	182.51447	33.491192	1.982	-1.98	1.982	-1.98	0.13319878	0.17979798	0.76803613	0.49875528	0.13998602	0.23196386	0.50124472	0.09197782	279.65921	181.608	50.972057	84.463249	182.51447	33.491192	0.13319878	0.17979798	21.702734	8.0246916	3.5446153	16.16931	5.9059429	2.585063	3.5368526	57.399445	28.840553	10.058388	4	0	0	1	17	40.700764	0	0	0	239.33595	51.046333	13.566921	3.9563999	0	19.120686	82.58654	25.385227	0	29.600306	0	52.929554	37.736813	165.40485	10.05388	82.58654	0	25.385227	29.600306	0	90.666367	19.120686	165.40485	80.669998	0.73730946	364.12247	496.95959	3.1559999	7.5225577	-204.64359	-1609.3326	-101.27403	-8.5806198	8.5806198	-1.67154	76.56559	13.643129	-0.42019194	54.215729	0.1035358	-11.829013	0.29711369	9.4560547	0.37903985	-1.1499746	54.635921	6.2740588	-205.21259	-1589.465	-101.13702	-8.7337999	8.7337999	-1.58211	1.2479753	5432.209	3.850373	6.7608304	-191.33217	-1584.5916	-120.06723	-8.6337204	8.6337204	-1.68688	607.36145	379.58313	227.77831	486.14172	121.21971	752.33374	451.00104	151.80481	301.3327	0.62497073	0.37502927	0.80041587	0.19958414	1.238692	0.74255794	381.42599	1.0242152	0.087858006	3.6858876	2.0546234	1.0925285	357.75
0	O=C(O)C1Cc2ccc(OC)cc21	93	7	0.42857143	0.75	4	2.6071055	7.0877805	244	17	6	23	32.848476	1.4281946	10	4	0.16666667	6	24	1	4	0.16666667	17	0	7.2802181	6.0165076	4.1172891	3.0771859	0	178.187	13	0	10	0	0	0	0	3	0	0	14	9.4222851	6.7151785	6.2195454	3.9494898	0	0.64772749	4.8073549	68	1.9240057	1.1404505	-1.1404505	0.23446018	0.30505773	37.793816	34.050835	0	0	10.324173	14.708499	0	37.628201	12.254904	0	0	0	13.566921	10.271297	0.71353298	0.43213311	0.13973275	0.28646705	0.56786692	0.1467343	121.72775	73.721321	23.838217	48.870888	96.877319	25.032671	1.1390001	-1.1390001	1.1390001	-1.1390001	0.23441616	0.30553117	0.71353298	0.43213311	0.13973275	0.28646705	0.56786692	0.1467343	121.72775	73.721321	23.838217	48.870888	96.877319	25.032671	0.23441616	0.30553117	9.5510206	3.6300001	1.6460905	7.2521281	2.6864948	1.1918589	1.4986773	26.673929	13.80607	4.7920136	2	0	0	2	8	0	0	0	0	105.51803	25.670774	27.133842	1.41947	10.999887	7.7454643	23.862217	25.385227	6.37115	54.252274	4.4107962	52.929554	0	5.2434282	4.70748	23.862217	10.999887	25.385227	16.025373	0	71.797958	7.7454643	35.383869	46.529999	0.76457709	170.59865	233.05301	1.427	4.7373967	-103.10566	-516.6795	-64.871017	-9.1333199	9.1333199	0.00617	37.010899	13.218061	-1.1987278	19.970871	0.003876514	-5.9735556	-0.30309904	2.2812054	0.17076518	1.8399814	21.1696	4.5719428	-103.45251	-513.96619	-82.049309	-9.0751305	9.0751305	-0.20025	0.76828986	1340.0171	2.7423139	4.4234753	-96.213806	-506.65482	-74.819962	-9.1939402	9.1939402	-0.047249999	376.70038	240.3687	136.33167	271.96509	104.73529	273.77994	155.28177	104.03703	118.49818	0.6380899	0.3619101	0.72196656	0.27803341	0.72678441	0.41221562	199.39783	1.0008749	0.064568974	2.6527536	1.4404722	0.67407602	178.03125
0	BrC=1C=C(Br)C(=NN=C2C3=NC(=O)C=C(N3N=C2N)C(F)(F)F)=C(Br)C=1	93	12	0.5	1	6	3.3822477	9.1142035	1649	44	0	31	68.845177	2.2208123	5	3	0.090909094	0	33	9	5	0.15151516	24	0	16.979494	6.7320509	8.9529858	2.9820509	0	557.92999	26	3	13	0	3	0	6	1	0	0	28	19.223249	7.8174729	12.074406	4.0714984	0	0.41210872	5.8073549	142	1.672662	2.1183584	-2.1183584	0.20511559	0.17957403	14.507112	17.300573	0	53.018253	0	12.949531	9.0455017	118.45906	43.624847	28.263119	41.408482	0	13.566921	6.6511192	0.88234752	0.70227814	0.056349915	0.11765251	0.29772186	0.061302587	316.58145	251.97354	20.21804	42.213074	106.82097	21.995033	2.118	-2.115	2.118	-2.115	0.20538244	0.17966904	0.88234752	0.70227814	0.056349915	0.11765251	0.29772186	0.061302587	316.58145	251.97354	20.21804	42.213074	106.82097	21.995033	0.20538244	0.17966904	20.727041	7.7879934	4.3795042	19.716988	7.393137	4.1513095	5.6065531	44.436966	17.863035	9.3626509	5	0	0	1	13	47.512615	0	0	17.742489	229.82806	55.42931	0	3.3280001	32.897186	24.964205	23.862217	0	0	78.696609	0	52.929554	0	182.74261	10.13714	23.862217	114.65668	7.7595162	11.922061	32.897186	52.929554	14.202898	137.86227	95.769997	1.2812512	358.79453	435.45715	6.4647598	7.7134461	-251.72868	-1488.717	57.27005	-9.1730299	9.1087704	-6.4398599	84.029678	41.236481	-0.54986912	37.12019	0.009605561	-4.2890849	-0.61311477	5.1600003	0.59500128	1.1165196	37.670055	6.8636279	-250.42961	-1490.5125	-2.45926	-9.5189304	9.07481	-6.4063301	0.36783969	11759.42	4.5909557	3.1894615	-228.16005	-1448.7301	13.69174	-9.05966	9.1238804	-6.3190198	584.84534	155.33733	429.508	517.76599	67.079315	329.00446	908.40942	274.17065	579.40497	0.26560411	0.73439586	0.88530415	0.11469583	0.56254953	1.5532473	352.86737	1.6783004	0.010723911	3.9439564	1.7349578	0.40842161	332.4375
0	S=C(N1CCCCC1)c1ccc(C)cc1	93	9	0.44444445	0.80000001	5	2.8773861	7.494626	378	20	6	32	42.407413	1.3252317	17	3	0.090909094	6	33	1	3	0.090909094	26	0	10.016893	8.3449354	6.0398021	4.5713673	0	219.35201	15	0	13	0	0	0	1	0	0	1	16	10.673362	9.0960121	7.2708569	5.5436769	0	0.59002918	5	74	1.8210903	0.78307211	-0.78307211	0.13916968	0.36213484	81.834671	17.061544	31.384512	0	0	0	0	47.034458	59.92947	0	0	0	0	0	1	0.45085916	0	0	0.54914081	0	237.24464	106.96393	0	0	130.28072	0	0.78500003	-0.78399998	0.78500003	-0.78399998	0.13885351	0.3622449	1	0.45085916	0	0	0.54914081	0	237.24464	106.96393	0	0	130.28072	0	0.13885351	0.3622449	11.484375	5.3650794	2.9822485	10.188864	4.7163	2.601984	3.2035828	38.215481	21.704519	6.7565551	1	0	0	0	12	31.384512	0	0	0	185.084	8.6756124	0	2.9284201	0	3.8376627	0	36.879158	6.37115	0	0	70.572739	56.605217	78.518044	6.8304	0	3.1243138	0	6.37115	0	127.17796	37.592506	78.518044	35.330002	0.68884498	237.24464	318.43448	2.934	5.0984478	-99.724098	-641.20508	30.189369	-8.1897001	8.1897001	-0.1034	41.464943	4.6329999	-0.18918738	32.732956	0.018785262	0.68404603	0.77312112	3.7651825	0.076596394	-0.45810148	32.922142	4.2190228	-101.40885	-640.0542	33.81776	-8.7302799	8.7302799	-0.22013	0.060364082	1977.9053	3.0028384	5.7936654	-93.245399	-626.75525	35.286381	-8.4288101	8.4288101	-0.64331001	448.98938	349.94797	99.041412	448.98938	0	274.70917	77.648468	250.90657	197.0607	0.77941257	0.22058742	1	0	0.61183888	0.17294054	260.03696	0.94022691	0.10937227	3.0766265	1.3188918	1.0174859	233.29688
0	O=C1N2C=CC=CC2Cc2ccccc12	93	7	0.42857143	0.75	4	2.553652	7.5372267	326	25	6	26	36.051968	1.3866142	11	0	0	6	28	3	0	0	19	0	8.2587214	7.4032593	5.1166139	4.1724854	0	197.237	15	0	13	0	0	0	1	1	0	0	17	10.250712	8.6733618	7.3601732	5.7079082	0	0.61261392	5.0874629	82	1.7758961	1.0082908	-1.0082908	0.25711787	0.30504787	27.485228	41.534435	0	0	0	12.949531	0	35.419662	61.274521	0	0	0	13.566921	0	0.86205894	0.57358855	0.070576392	0.13794106	0.42641142	0.06736467	165.71384	110.2611	13.566921	26.516451	81.969193	12.949531	1.011	-1.008	1.011	-1.008	0.25618199	0.30555555	0.86205894	0.57358855	0.070576392	0.13794106	0.42641142	0.06736467	165.71384	110.2611	13.566921	26.516451	81.969193	12.949531	0.25618199	0.30555555	10.173011	4.1076388	1.7439446	7.1293564	2.79775	1.1601938	1.3297437	32.116722	14.963277	5.9041142	1	0	0	0	12	13.566921	0	0	0	157.88409	12.949531	0	2.13697	0	8.3830976	3.9819686	0	30.233366	18.868406	0	140.71664	0	0	5.8383498	23.862217	3.1243138	0	10.353119	0	159.58505	5.2587838	0	20.309999	0.70603079	192.2303	279.36035	1.9450001	3.2941954	-101.55311	-595.34326	29.223989	-8.3435001	8.3435001	-0.45521	42.719181	2.9703557	0.51067489	36.173126	0.068282232	-2.5433195	1.0338156	3.3648629	0.082297184	-0.89126313	35.662453	2.9949982	-101.71594	-592.32562	21.923189	-8.44524	8.44524	-0.56427997	0.55097181	1456.6074	2.7175469	3.1713498	-93.867935	-581.15295	17.76321	-8.39184	8.39184	-0.56404001	391.5376	237.8208	153.7168	354.66736	36.870243	240.43683	154.94652	84.104004	85.490303	0.60740221	0.39259779	0.90583217	0.094167821	0.61408365	0.39573857	212.16879	0.97808522	0.030097699	2.7154133	1.5366089	0.47108862	201.65625
0	O=C(OC)c1[nH0][nH0](C)c(C)c1	93	6	0.5	1	3	2.3945851	6.6012611	154	13	5	21	35.367901	1.6841857	10	5	0.23809524	5	21	1	5	0.23809524	15	0	6.7882738	5.0773501	3.2382741	1.3273503	0	154.16899	11	0	7	0	0	0	2	2	0	0	11	8.4307213	5.4391575	5.1470656	1.7271802	0	0.68403846	4.4594316	52	2.4344096	1.038412	-1.038412	0.3021732	0.30197147	80.528214	17.061544	0	6.6995511	0	0	14.708499	31.002581	0	0	9.4210396	0	13.566921	2.503756	0.8246122	0.32191932	0.09157493	0.17538781	0.67808068	0.083812885	144.71294	56.494297	16.070677	30.779177	118.99781	14.708499	1.0369999	-1.039	1.0369999	-1.039	0.30279654	0.30221367	0.8246122	0.32191932	0.09157493	0.17538781	0.67808068	0.083812885	144.71294	56.494297	16.070677	30.779177	118.99781	14.708499	0.30279654	0.30221367	9.090909	3.5999999	1.9753087	6.6297121	2.5323665	1.3449712	1.5262601	22.791929	15.78607	4.1399236	2	0	0	0	4	22.987961	0	0	0	114.77483	30.611359	0	0.87431997	0	26.185041	10.999887	0	29.375711	35.383869	0	17.643185	0	66.223206	3.9565499	34.862103	18.439579	0	5.513495	0	17.643185	7.7454643	101.60707	44.119999	0.7576412	175.49211	203.4855	0.081	4.4726095	-90.494141	-426.87485	-16.809521	-9.6752796	9.6752796	0.23563001	15.129275	3.8955443	1.2189397	10.488562	0.000286165	-2.1537921	0.22222246	0.84061915	1.4471086	-0.31795886	9.2696218	3.9708748	-90.846535	-425.93536	-48.61657	-9.8028402	9.8028402	0.14923	0.52354294	1001.2854	2.5484753	4.5896959	-82.152489	-414.76767	-41.510792	-9.7863903	9.7863903	-0.03568	359.31335	274.45432	84.859039	311.04022	48.273148	284.60913	88.168541	189.59529	196.4406	0.76383001	0.23616999	0.86565167	0.13434832	0.79209173	0.24538063	185.76552	1.0122926	0.028045636	2.8461967	1.3593467	0.47664773	152.29688
0	O=C(OC)C#Cc1cccc(C#CC(=O)OC)c1	93	12	0.5	1	6	3.33393	8.006197	725	21	6	28	40.083687	1.4315603	10	8	0.2857143	6	28	2	10	0.35714287	18	2	9.9423943	8.3094015	4.9543605	3.3213673	0	242.23	18	0	14	0	0	0	0	4	0	0	18	13.380469	9.9662552	8.6513968	5.2659864	0	0.50325835	5.1699252	80	2.2064054	1.410306	-1.410306	0.24056414	0.21867998	86.029381	42.653858	0	0	0	0	29.416998	36.764713	43.871895	0	0	27.133842	0	5.0075121	0.77274525	0.41634196	0.11865611	0.22725473	0.58365804	0.10859862	209.31985	112.77796	32.141354	61.558353	158.10023	29.416998	1.4119999	-1.408	1.4119999	-1.408	0.24008499	0.21875	0.77274525	0.41634196	0.11865611	0.22725473	0.58365804	0.10859862	209.31985	112.77796	32.141354	61.558353	158.10023	29.416998	0.24008499	0.21875	16.055555	8.9917355	6.6666665	10.554914	5.7494407	4.1756148	3.3713806	34.51593	16.680071	6.717001	2	0	0	0	12	27.133842	0	0	0	202.20189	34.424511	0	0.73561603	0	15.490929	69.724205	68.122292	6.37115	70.767738	0	70.572739	0	0	6.4229999	69.724205	0	0	74.493446	0	70.572739	15.490929	70.767738	52.599998	0.74675459	270.8782	324.37698	3.3169999	1.4689217	-139.1019	-708.40704	-30.46623	-9.8672104	9.8672104	-0.91842997	25.737066	2.1398635	0.44491979	20.918304	0.000272763	-4.559556	0.084078953	1.41389	0.2825143	1.1806566	20.473385	1.3230397	-139.4682	-705.96906	-46.270828	-9.61586	9.61586	-0.89816999	0.031867754	4838.0039	4.4690905	1.239814	-129.37508	-693.7384	-34.071819	-9.8620501	9.8620501	-0.87480003	518.96222	342.54523	176.41702	406.04724	112.915	483.67386	248.39517	166.12819	235.27869	0.66005808	0.33994192	0.78242153	0.21757844	0.93200201	0.47863823	278.22672	1.0144432	0.022371871	4.5392504	1.9337713	0.67894614	238.78125
0	S1c2[nH0][nH0]c([nH0]2N=C1C)C	93	5	0.40000001	0.66666669	3	2.0759168	6.3361936	106	11	5	16	28.880585	1.8050365	6	2	0.11764706	5	17	1	2	0.11764706	11	0	6.5135994	3.5	3.7427788	1	0	154.19701	10	0	5	0	0	0	4	0	0	1	11	7.1378284	3.7320509	4.7708569	1.1547005	0	0.76016748	4.4594316	54	2.0873735	0.65188056	-0.65188056	0.33433086	0.29229406	25.592316	8.6756124	0	11.190562	13.166624	0	0	57.255974	0	18.842079	9.4210396	0	0	0	0.9086566	0.59328842	0	0.091343418	0.40671155	0.091343418	130.97758	85.519089	0	13.166624	58.625114	13.166624	0.653	-0.65200001	0.653	-0.65200001	0.3338438	0.29294479	0.9086566	0.59328842	0	0.091343418	0.40671155	0.091343418	130.97758	85.519089	0	13.166624	58.625114	13.166624	0.3338438	0.29294479	6.6942148	2.25	1.0158731	5.2580328	1.714167	0.75471646	0.90131456	20.100758	12.139242	3.9098356	3	0	0	0	3	28.263119	0	0	0	78.577515	33.032799	0	0.64572001	0	36.224491	0	0	2.3279202	17.356087	0	0	0	98.871574	3.9124	0	51.765594	0.69307917	2.3279202	0	0	1.1219065	98.871574	43.07	0.87978238	144.14421	175.26721	0.76800001	4.9347801	-75.520668	-345.19476	123.51386	-9.0267801	9.0267801	-0.74374002	16.816744	12.470389	-0.75590456	1.2698876	0.000279284	-0.27916765	-0.306871	1.3003215	0.64965886	2.0827384	2.0257921	4.5424824	-77.217445	-348.65396	60.537338	-9.69065	9.69065	-0.95065999	0.38087139	709.08875	2.1444323	5.2106748	-65.79689	-328.03192	98.465042	-9.4967699	9.4967699	-1.18638	319.49478	154.76805	164.72672	305.43622	14.058558	101.06354	107.40182	9.9586639	6.3382807	0.48441499	0.51558501	0.95599753	0.04400247	0.31632298	0.33616143	159.38304	1.1828609	0.035138793	2.3666134	1.2367759	0.44362983	130.35938
0	ClC1CCC2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1	93.199997	15	0.46666667	0.875	8	3.5490704	9.3020458	2022	54	0	73	76.341843	1.0457786	45	10	0.13157895	0	76	1	10	0.13157895	75	0	20.03087	18.896976	13.026299	12.371646	1	405.10999	28	0	27	1	0	0	0	0	0	0	31	20.104084	19.104084	13.253692	12.676341	0	0.39893496	5.9541965	158	1.4606847	1.2895031	-1.2895031	0.044349905	0.094174303	188.64314	4.2653861	0	0	0	0	0	69.610504	134.30577	29.581947	0	0	0	0	1	0.54759502	0	0	0.45240495	0	426.40674	233.49823	0	0	192.90852	0	1.291	-1.293	1.291	-1.293	0.04415182	0.09358082	1	0.54759502	0	0	0.45240495	0	426.40674	233.49823	0	0	192.90852	0	0.04415182	0.09358082	21.240376	7.921875	3.6548443	21.700443	8.1000319	3.7391925	6.2776532	79.705688	49.614315	12.129563	0	0	0	0	28	0	0	0	0	386.30566	0	0	8.6351995	0	0	4.7258277	0	26.464777	3.185575	0	17.643185	207.55246	205.77872	12.2687	0	0	26.464777	7.9114027	0	225.19565	0	205.77872	0	0.64512706	426.40674	627.9538	8.5209999	2.1458645	-193.12958	-1878.9973	-83.353951	-9.3432999	9.3432999	1.06278	97.326958	28.876354	-1.0059929	53.252457	0.010715117	-0.25428405	0.52566385	12.395631	0.026415754	2.2661397	54.25845	2.4917145	-192.80415	-1854.2041	-17.466499	-9.8620901	9.8620901	0.55528998	0.29334083	9961.3555	4.958756	1.9119856	-182.69472	-1864.123	-77.07164	-9.47295	9.47295	0.90673	696.01239	503.70401	192.30838	696.01239	0	650.28192	248.65474	311.39563	401.62714	0.72369975	0.27630022	1	0	0.93429643	0.3572562	468.04141	0.89493078	0.078079708	4.486022	1.7395678	1.2535177	452.67188
0	O=C1N(C)C(OC(=O)c2ccccc2)c2ccccc21	93.199997	10	0.5	1	5	3.0747643	8.3540039	796	32	12	33	49.604401	1.5031637	13	4	0.11428571	12	35	2	4	0.11428571	21	0	10.945461	9.2735023	6.303803	4.5267091	0	267.284	20	0	16	0	0	0	1	3	0	0	22	14.112519	10.828063	9.6815405	6.4663267	0	0.49991596	5.4594316	106	1.634185	1.6267833	-1.6267833	0.18190907	0.19144039	42.660465	42.653858	0	9.3959408	0	27.65803	0	36.764713	73.529427	0	0	0	29.637598	0	0.78156453	0.53347969	0.11299121	0.21843547	0.46652034	0.10544425	205.00439	139.93173	29.637598	57.295628	122.36829	27.65803	1.6289999	-1.626	1.6289999	-1.626	0.18170656	0.19126691	0.78156453	0.53347969	0.11299121	0.21843547	0.46652034	0.10544425	205.00439	139.93173	29.637598	57.295628	122.36829	27.65803	0.18170656	0.19126691	14.917356	6.405827	2.9789076	10.452825	4.3967223	2.0137584	2.2979085	40.334309	20.023691	7.5692158	2	0	0	0	14	27.133842	0	0	0	195.75107	30.161787	0	2.7233	0	16.128561	10.999887	0	57.281158	32.897186	0	158.78867	6.0398216	0	7.3245001	58.724319	3.1243138	0	15.596547	0	158.78867	13.004248	32.897186	46.610001	0.74538243	262.30002	358.5864	2.9749999	4.5477939	-147.1795	-936.1095	-35.751671	-9.7483597	9.7483597	-0.55821002	54.711063	17.328619	-1.3606881	34.569622	0.010828557	-1.8916138	0.044061013	2.8401854	0.32622427	-0.082252137	35.930309	4.4608135	-147.52161	-929.23633	-55.094601	-9.83776	9.83776	-0.60802001	0.54909277	3150.7051	3.4333446	4.2475219	-136.08844	-916.59125	-55.904701	-9.3745499	9.3745499	-0.64054	492.25986	284.94299	207.31686	424.02969	68.230156	464.17212	337.09723	77.626122	127.07491	0.57884669	0.42115331	0.86139405	0.13860598	0.94294125	0.68479526	284.94522	1.0352321	0.11221046	3.229461	1.7797948	1.0817994	258.1875
0	Clc1cccc2CC(O)(C)c21	93.5	5	0.40000001	0.66666669	3	2.1262929	6.6318021	138	14	6	20	29.379911	1.4689956	9	2	0.095238097	6	21	0	2	0.095238097	15	0	7.0202646	5.4391575	3.9916773	3.2011237	0	168.623	11	0	9	1	0	0	0	1	0	0	12	8.0604782	6.0604777	5.1109905	4.0336399	0	0.71860999	4.5849624	62	2.1162124	0.69672287	-0.69672287	0.30229831	0.55093676	36.756531	12.796158	0	0	10.324173	0	0	33.211121	54.091755	0	0	0	0	7.7675405	0.88323957	0.61356622	0.050130215	0.11676045	0.38643378	0.066630229	136.85556	95.070419	7.7675405	18.091713	59.876862	10.324173	0.69700003	-0.69700003	0.69700003	-0.69700003	0.30272597	0.55093259	0.88323957	0.61356622	0.050130215	0.11676045	0.38643378	0.066630229	136.85556	95.070419	7.7675405	18.091713	59.876862	10.324173	0.30272597	0.55093259	7.6388888	2.2437673	1.024	6.9410062	2.0174868	0.91215193	1.2730353	24.823137	10.258863	4.5204782	1	0	0	1	10	0	0	0	0	131.16119	0	13.566921	2.44137	25.385227	0	0	0	6.37115	18.868406	0	56.430161	0	72.474655	4.5183802	0	25.385227	0	6.37115	3.5006065	71.797958	0	72.474655	20.23	0.79262644	154.94728	212.73955	2.408	1.4319686	-85.384003	-408.67374	1.57332	-9.6157799	9.6157799	0.11569	25.761568	7.0659461	-0.45724693	15.710115	0.000360181	-0.61082804	-0.70714921	1.9270891	0.040769726	1.765206	16.167362	1.7326102	-84.741524	-405.67767	-15.57995	-9.6745901	9.6745901	-0.21197	0.39617857	863.29559	2.2626708	1.1418735	-78.680023	-399.03192	-6.3544998	-9.4326897	9.4326897	0.043249998	343.32623	188.21469	155.11153	304.6481	38.678104	131.18564	108.11273	33.103165	23.072906	0.54820949	0.45179051	0.88734299	0.11265701	0.38210201	0.31489798	184.26828	1.0630292	0.1482642	2.0446386	1.4075402	0.78728998	158.625
0	Ic1ccc2oc(CCC(=O)C)c(c2c1)c1oc(C)cc1	93.5	9	0.44444445	0.80000001	5	3.0269096	8.5168753	888	30	14	36	53.272186	1.4797829	15	6	0.15789473	15	38	1	6	0.15789473	22	0	14.061172	10.300965	7.8941765	5.6058245	1	394.20801	21	0	17	0	0	1	0	3	0	0	23	14.982763	11.568549	10.041714	7.2540202	0	0.48250595	5.523562	112	1.7238977	1.4085381	-1.4085381	0.098716803	0.32647493	65.305122	23.535469	42.292599	0	0	0	0	145.75989	0	0	0	0	13.566921	5.0075121	0.93713546	0.55618405	0.062864557	0.062864557	0.44381592	0	276.89307	164.33432	18.574432	18.574432	131.13319	0	1.4119999	-1.408	1.4119999	-1.408	0.098441929	0.32670453	0.93713546	0.55618405	0.062864557	0.062864557	0.44381592	0	276.89307	164.33432	18.574432	18.574432	131.13319	0	0.098441929	0.32670453	15.879017	6.6299357	3.5045972	13.351407	5.523221	2.8988931	3.5115604	47.677895	24.778105	9.1911306	1	0	0	0	13	13.566921	0	0	0	223.92355	47.30011	0	5.3986902	0	5.6876111	23.862217	0	10.897642	37.883099	0	105.91914	18.868406	123.43404	9.1171999	42.876907	0	0	10.897642	17.703213	125.95274	5.6876111	123.43404	43.349998	0.96818757	295.4675	407.16077	4.1589999	3.0065072	-159.97781	-1032.9048	-11.21707	-8.6301699	8.6301699	-0.66681999	21.351006	4.1204209	-5.2370009	14.16481	0.056987345	-4.092124	-0.033367354	1.6310253	0.12011321	1.4111282	19.401812	2.4891648	-160.10803	-1026.7053	-49.78442	-8.7023296	8.7023296	-0.77250999	1.2962643	6637.6025	4.1033912	2.7336297	-148.01607	-1015.7662	-29.242371	-8.6709499	8.6709499	-0.69744998	540.03082	275.32257	264.70828	496.66248	43.368378	388.75549	372.70926	10.614309	16.046238	0.50982749	0.49017251	0.91969275	0.080307223	0.71987641	0.6901629	336.49216	1.314232	0.043020539	3.1079981	2.1581786	0.64464211	299.95312
0	O=C(OC1CCC2C3CCC4CC=CCC4(C)C3CCC21C)C	93.5	11	0.45454547	0.83333331	6	3.1311386	8.7619839	1072	46	0	55	63.736118	1.1588385	32	5	0.086206898	0	58	2	5	0.086206898	56	0	15.014803	14.198306	9.7717438	9.1277933	1	316.48499	23	0	21	0	0	0	0	2	0	0	26	16.242277	14.53517	10.949161	9.5553141	0	0.46357921	5.7004399	134	1.5756568	1.344638	-1.344638	0.19284931	0.2316826	142.44388	17.701086	0	0	0	14.708499	0	69.610504	62.005161	0	0	0	13.566921	2.503756	0.90457249	0.45788565	0.049825408	0.095427528	0.54211438	0.04560212	291.76062	147.68634	16.070677	30.779177	174.85345	14.708499	1.348	-1.344	1.348	-1.344	0.1921365	0.23214285	0.90457249	0.45788565	0.049825408	0.095427528	0.54211438	0.04560212	291.76062	147.68634	16.070677	30.779177	174.85345	14.708499	0.1921365	0.23214285	16.467455	5.7715645	2.4444444	15.258987	5.3286705	2.2506855	3.5352223	59.901375	37.856625	9.2591047	1	0	0	0	20	13.566921	0	0	0	263.60297	17.212255	0	5.1269002	0	7.7454643	41.330753	0	17.643185	0	0	35.286369	150.94725	99.978043	9.1803999	34.862103	0	17.643185	6.4686494	0	186.23361	7.7454643	99.978043	26.299999	0.66312492	322.53979	477.263	4.8899999	4.276701	-163.56262	-1414.6522	-109.66177	-9.5093603	9.5093603	1.16629	93.813606	26.603231	-1.4834194	46.776981	0.001914109	-3.5277596	0.29164931	9.5787296	0.060721897	10.561097	48.260399	3.8426135	-164.03743	-1394.2164	-56.971611	-9.7565403	9.7565403	0.92865998	0.79433072	4195.666	3.641027	4.063066	-154.83121	-1395.9423	-105.17791	-9.6225595	9.6225595	1.0762399	544.27673	412.03265	132.24405	491.6835	52.593201	555.42004	177.73599	279.78864	377.68405	0.75702792	0.24297208	0.9033705	0.096629523	1.0204736	0.32655448	358.34808	0.92959934	0.13567539	3.245115	1.6501235	1.1953102	340.45312
0	O=[N+]([O-])c1cc(ccc1C=CC(=O)OCCC(C)C)C=CC(=O)OCCC(C)C	93.5	19	0.47368422	0.89999998	10	3.9875824	9.383935	2874	36	6	58	85.264175	1.470072	29	17	0.29310346	6	58	5	19	0.3275862	47	0	17.421284	14.52458	9.667901	7.6852989	0	403.47498	29	0	22	0	0	0	1	6	0	0	29	21.81119	15.819627	13.684448	9.2252169	0	0.36205125	5.8579812	132	2.3277221	2.2635541	-2.2635541	0.12661624	0.13777545	113.54166	83.058403	0	0	0	36.11655	0	56.375877	87.245613	0	0	0	61.064888	5.0075121	0.76901782	0.47398037	0.14934637	0.2309822	0.52601963	0.081635833	340.22156	209.69389	66.072403	102.18895	232.71661	36.11655	2.266	-2.267	2.266	-2.267	0.12665489	0.13762683	0.76901782	0.47398037	0.14934637	0.2309822	0.52601963	0.081635833	340.22156	209.69389	66.072403	102.18895	232.71661	36.11655	0.12665489	0.13762683	27.034483	14.910153	12.444445	21.11455	11.535693	9.5611362	8.3989992	63.968998	38.707005	11.160771	2	0	0	0	20	27.133842	0	0	0	316.8894	75.055107	0	4.7997999	0	22.576544	69.724205	92.787521	15.192742	0	0	88.215919	73.023178	136.06081	11.19924	76.809822	0	59.756599	6.37115	2.7567475	125.95274	92.629814	133.30406	98.419998	0.72630692	442.41052	555.51587	6.5560002	3.7503655	-231.69504	-1662.4967	-152.98849	-10.0842	10.0842	-1.5736901	64.820152	13.04096	-3.5654125	44.171871	0.045016654	-5.6989565	1.1508572	4.0258021	0.3170594	2.3856437	47.737282	3.8152118	-232.44041	-1643.9924	-119.89894	-10.15218	10.15218	-1.4358	1.1067562	15597.64	6.2175765	3.9513714	-215.75923	-1637.1699	-139.73933	-10.14718	10.14718	-1.60314	778.94299	515.57977	263.36322	620.86121	158.08182	1168.3038	597.04437	252.21658	571.2594	0.66189671	0.33810332	0.79705596	0.20294401	1.4998579	0.76648021	472.71661	0.99416339	0.032077212	7.0010934	1.3449088	1.2539036	405.84375
0	OCC1(C)CCC(C)C1(C)C	94	5	0.40000001	0.66666669	3	1.9753089	6.6571431	133	19	0	31	33.922241	1.0942659	20	6	0.19354838	0	31	0	6	0.19354838	31	0	8.1458845	7.6986704	4.5476084	4.2313805	0	156.269	11	0	10	0	0	0	0	1	0	0	11	8.6986704	7.6986704	4.9384871	4.2313805	0	0.68403846	4.4594316	58	2.8550396	0.7920053	-0.7920053	0.26441643	0.49804154	72.511559	23.482065	0	0	10.324173	0	0	17.402626	74.990707	0	0	0	0	7.7675405	0.91237974	0.48509064	0.037619092	0.087620251	0.51490933	0.050001156	188.38696	100.16087	7.7675405	18.091713	106.3178	10.324173	0.79400003	-0.792	0.79400003	-0.792	0.26322418	0.49747476	0.91237974	0.48509064	0.037619092	0.087620251	0.51490933	0.050001156	188.38696	100.16087	7.7675405	18.091713	106.3178	10.324173	0.26322418	0.49747476	9.090909	2.5	1.1111112	9.090909	2.5	1.1111112	2.0661156	31.73786	21.86414	4.7060962	1	0	0	1	10	0	0	0	0	173.51781	0	13.566921	2.4410999	25.385227	0	0	20.926258	4.4107962	0	0	0	37.736813	133.30406	4.7371802	0	25.385227	4.4107962	0	0	37.736813	20.926258	133.30406	20.23	0.61811846	206.47868	252.814	2.813	1.5323378	-81.432259	-511.37039	-88.053749	-10.47074	10.47074	3.30055	47.424591	7.7669816	0.48379385	20.658052	0	0.2446803	0.15326814	5.3351045	0.017355565	13.511186	20.174259	1.3762282	-81.752609	-502.35852	-55.157089	-10.96022	10.96022	2.8424699	0.33964029	728.81384	2.1595929	1.4825239	-77.560715	-502.54941	-83.399078	-10.74947	10.74947	3.10602	353.78934	271.37866	82.41066	318.53278	35.256546	215.47466	65.269241	188.96802	150.20543	0.7670629	0.2329371	0.90034592	0.099654071	0.60904795	0.18448618	210.53209	0.84569728	0.59274536	1.7047741	1.3908294	1.3125049	184.78125
0	O(C)c1cc(C#N)cc(OC)c1OC	94	7	0.42857143	0.75	4	2.540473	7.3430252	291	21	6	25	40.068489	1.6027396	11	7	0.28	6	25	0	7	0.28	18	1	8.3266592	6.6547008	3.9654245	1.9047005	0	193.202	14	0	10	0	0	0	1	3	0	0	14	10.552042	7.4307213	6.7610803	2.7079082	0	0.59167278	4.8073549	64	2.6598055	1.2474457	-1.2474457	0.10879175	0.27673769	74.992973	69.427292	25.375559	0	0	0	0	24.509808	0	0	17.742489	0	0	7.5112681	0.96578938	0.22665197	0.034210645	0.034210645	0.77334803	0	212.04813	49.763565	7.5112681	7.5112681	169.79582	0	1.248	-1.248	1.248	-1.248	0.10897436	0.27644232	0.96578938	0.22665197	0.034210645	0.034210645	0.77334803	0	212.04813	49.763565	7.5112681	7.5112681	169.79582	0	0.10897436	0.27644232	12.071428	5.7777777	2.75	8.9587936	4.1795707	1.9504958	2.6745651	28.440723	18.433277	5.3064408	1	0	0	0	7	17.742489	0	0	0	161.10033	32.886826	0	1.584084	32.999664	0	0	47.661102	3.185575	106.1516	0	35.286369	0	15.730285	5.0812998	0	64.059021	0	35.517605	0	35.286369	0	106.1516	51.48	0.74431056	219.55939	259.57175	1.00748	4.284925	-112.66311	-603.61078	-51.88575	-9.5536604	9.5536604	-0.68700999	62.382442	11.465446	2.5031414	29.73354	0.056150433	-2.5828757	0.91599542	2.1958568	0.03218434	18.015451	27.230398	3.4658036	-113.02512	-596.8902	-61.71946	-9.6447802	9.6447802	-0.88235998	0.49370494	1395.2231	2.6872993	4.4105301	-103.87109	-590.40778	-45.648392	-9.7006998	9.7006998	-0.79421002	404.04224	302.5202	101.52203	382.8074	21.234825	377.5452	126.6995	200.99815	250.8457	0.74873412	0.25126591	0.94744402	0.052555952	0.93442017	0.31357986	222.37126	0.99556583	0.22445437	2.0746181	1.8925411	0.98288387	194.0625
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1[N+](=O)[O-]	94	14	0.5	1	7	3.6233966	10.152359	3966	85	6	42	80.022575	1.9052994	5	11	0.26190478	6	42	2	11	0.26190478	34	0	16.406755	7.809401	8.3329277	3.8273504	0	584.18201	37	0	15	0	17	0	2	3	0	0	37	29.844934	8.5604782	16.070385	4.6885052	0	0.30337483	6.2094536	204	3.493006	4.4120827	-4.4120827	0.10433545	0.07154306	12.254904	21.089579	6.6995511	8.6190128	0	6.6995511	37.627407	12.254904	24.509808	0	202.44681	0	47.497971	0.13689101	0.757891	0.75518405	0.12540889	0.24210903	0.24481595	0.11670014	287.87457	286.84637	47.634861	91.961815	92.990005	44.326958	4.4120002	-4.4130001	4.4120002	-4.4130001	0.10426111	0.071606614	0.757891	0.75518405	0.12540889	0.24210903	0.24481595	0.11670014	287.87457	286.84637	47.634861	91.961815	92.990005	44.326958	0.10426111	0.071606614	35.027027	10.43787	5.3739672	28.482815	8.4363794	4.3245368	6.4943743	43.808964	28.791035	7.8058395	1	0	0	1	30	13.566921	0	0	5.6825762	294.38669	60.279682	0	6.5426998	0	50.883179	23.862217	50.935009	0	0	0	70.572739	0	259.83542	8.2410097	30.947832	254.32193	71.463036	0	23.524246	70.572739	5.2587838	0	74.919998	1.317153	379.8364	443.51871	8.8922005	7.1601939	-503.40488	-3687.3032	-775.14496	-10.05448	10.05448	-1.40143	76.695465	14.84225	7.7921953	36.679138	0.43980375	-0.981659	1.3239026	3.3153954	1.8045623	20.094975	28.886944	7.1550617	-499.30478	-3616.0115	-712.61334	-10.07645	10.07645	-2.01666	1.5617166	7838.8735	3.6631336	7.2235174	-457.27643	-3546.5173	-836.59705	-10.17959	10.17959	-1.88262	563.25732	114.00757	449.24973	469.98743	93.269882	503.0014	1982.5391	335.24216	1479.5377	0.20240763	0.7975924	0.83440983	0.16559018	0.89302242	3.5197752	380.57599	1.7528198	0.22672345	2.6052353	2.3581848	1.2404954	333.28125
0	O=C(CC(C#N)(c1ccccc1)C(=O)C)c1ccccc1	94	10	0.5	1	5	3.041894	8.5218658	888	34	12	36	50.455292	1.4015359	15	7	0.1891892	12	37	2	7	0.1891892	22	1	11.74432	10.48061	6.6603289	6.0284739	1	277.323	21	0	18	0	0	0	1	2	0	0	22	15.294683	12.294683	10.098189	8.2363825	0	0.46827638	5.4594316	104	2.0762153	1.3913064	-1.3913064	0.11887787	0.21250579	32.236782	62.953365	0	16.917038	0	0	0	20.956217	122.54904	0	17.742489	0	27.133842	0	0.90970099	0.62691724	0.090299018	0.090299018	0.37308279	0	273.35492	188.38159	27.133842	27.133842	112.10719	0	1.392	-1.391	1.392	-1.391	0.11853448	0.21279655	0.90970099	0.62691724	0.090299018	0.090299018	0.37308279	0	273.35492	188.38159	27.133842	27.133842	112.10719	0	0.11853448	0.21279655	17.355371	8.0222225	4.0500002	11.432119	5.1626635	2.5598361	2.8104849	44.385895	18.974106	8.3690491	3	0	0	0	16	44.876331	0	0	0	228.01848	16.917038	0	3.309984	0	11.375222	23.862217	47.661102	30.233366	0	0	176.43184	18.868406	33.326015	7.98035	47.724434	31.059357	0	22.972897	0	195.30025	11.375222	33.326015	57.93	0.70426327	300.48877	393.77747	3.1159999	4.1891704	-145.56564	-988.84131	17.2465	-9.8666	9.8666	-0.24731	62.515713	4.2240534	-2.1771605	43.397079	0.19586425	-1.7500895	0.38239703	6.2274656	0.42020595	8.0888538	45.574238	4.221478	-145.78819	-975.11835	29.6647	-9.6102896	9.6102896	-0.35115001	0.73718601	3315.2605	3.4575295	4.375823	-134.91202	-968.43726	16.738159	-9.9785604	9.9785604	-0.37046	514.35364	262.67551	251.67815	480.42685	33.92683	365.64432	350.08432	10.997362	15.560006	0.51069045	0.48930952	0.93403989	0.065960117	0.71088111	0.68062955	308.09833	0.98702431	0.1574394	3.2493439	1.6272275	1.2892952	280.96875
0	FC(F)(F)C(C(=O)NCCCC)C(F)(F)F	94	8	0.5	1	4	2.8392715	7.708415	449	21	0	27	50.818439	1.8821645	11	8	0.30769232	0	26	1	8	0.30769232	25	0	8.3747053	5.1986704	4.5147033	2.5731323	0	251.17	16	0	8	0	6	0	1	1	0	0	15	12.983128	5.276021	7.1033888	2.6177905	0	0.521222	4.9068904	74	4.5418787	1.7999803	-1.7999803	0.22755246	0.19734624	51.580799	4.2653861	0	8.6190128	12.949531	0	18.091003	8.701313	27.44899	0	71.451813	0	13.566921	0.13689101	0.79362571	0.55949908	0.063206062	0.20637426	0.44050092	0.1431682	172.06732	121.30593	13.703812	44.744347	95.50573	31.040535	1.801	-1.802	1.801	-1.802	0.2276513	0.19700333	0.79362571	0.55949908	0.063206062	0.20637426	0.44050092	0.1431682	172.06732	121.30593	13.703812	44.744347	95.50573	31.040535	0.2276513	0.19700333	16	6.0743804	5.7777777	14.040041	5.2806654	4.9876509	4.6337976	26.658724	20.861277	4.5064025	1	0	0	1	13	13.566921	0	0	5.6825762	173.07631	12.949531	0	2.6435001	18.01075	20.777815	23.862217	18.439579	4.4107962	0	0	0	37.736813	123.08669	4.3517699	23.862217	89.760681	37.940578	0	0	37.736813	23.698362	33.326015	29.1	1.0224755	216.81166	245.64891	2.2845199	4.7347383	-200.1972	-970.36737	-368.86102	-10.6607	10.6607	0.057470001	7.1279507	3.7579	-8.2181454	3.1347737	0.022754002	-4.0350637	-0.14250563	0.61555213	1.0223166	-0.26052365	11.352919	4.8185387	-198.90083	-961.01306	-339.60284	-11.07428	11.07428	-0.25514999	0.72810417	2367.6296	3.0702448	4.786798	-182.92558	-929.61401	-371.60703	-10.35805	10.35805	-0.28659999	410.1087	193.45303	216.65567	381.29071	28.817995	348.40891	390.41351	23.202635	42.004601	0.47171161	0.52828842	0.92973083	0.070269167	0.84955257	0.9519757	229.08044	1.3531044	0.070549138	3.0684891	1.169848	0.81502402	185.625
0	O=[N+]([O-])c1ccccc1CCNC(=O)C	94	8	0.5	1	4	2.9175735	7.4946718	402	18	6	27	45.388245	1.6810461	12	6	0.22222222	6	27	2	6	0.22222222	19	0	8.3955727	6.2236147	4.5773363	3.1809037	0	208.217	15	0	10	0	0	0	2	3	0	0	15	11.259149	6.9746914	7.1090608	4.1354284	0	0.56650949	4.9068904	68	2.3113551	1.3183395	-1.3183395	0.20806609	0.26992849	76.261147	21.089579	0	8.6190128	12.949531	6.6995511	0	8.701313	36.764713	0	0	0	47.497971	0.13689101	0.69237363	0.42566299	0.21778952	0.30762634	0.57433701	0.089836814	151.43576	93.100883	47.634861	67.283943	125.61882	19.649082	1.316	-1.318	1.316	-1.318	0.20820668	0.27010623	0.69237363	0.42566299	0.21778952	0.30762634	0.57433701	0.089836814	151.43576	93.100883	47.634861	67.283943	125.61882	19.649082	0.20820668	0.27010623	13.066667	6.5540166	4.5714288	9.5516529	4.6729436	3.1931064	2.9756224	30.207516	15.992484	5.5687757	1	0	0	1	9	13.566921	0	0	5.6825762	134.987	53.580132	0	1.27337	18.01075	12.344399	23.862217	69.374588	3.185575	18.868406	0	70.572739	0	36.082764	5.5484099	30.947832	0	68.945755	3.185575	2.7567475	89.441139	23.698362	33.326015	74.919998	0.77706063	218.71971	267.95465	1.352	7.3902102	-122.18239	-652.87677	-18.60442	-10.09912	10.09912	-1.02306	38.637821	7.5282645	-2.4829226	22.473593	0.013384876	-7.1044011	0.82626671	2.8642092	0.52731085	4.9321036	24.956516	7.3656707	-122.52222	-645.99146	-1.22578	-10.35386	10.35386	-1.06791	1.5964819	2271.9287	3.3032334	7.360086	-111.55665	-635.49518	-31.36751	-9.6595497	9.6595497	-1.10478	419.69751	252.96483	166.73267	284.7868	134.91069	332.9017	219.75366	86.232162	113.14806	0.60273135	0.39726868	0.67855257	0.32144746	0.79319441	0.5236001	234.06369	1.0325344	0.029512104	2.981576	1.5429312	0.51220751	201.65625
0	O1COc2cc(C#N)ccc12	94	6	0.5	1	3	2.3427186	6.599185	147	13	6	16	26.39036	1.6493975	5	1	0.05882353	6	17	0	1	0.05882353	10	1	5.702868	4.4391575	3.1972392	1.9880339	0	147.133	11	0	8	0	0	0	1	2	0	0	12	7.6817985	5.2675848	5.3981781	2.8745749	0	0.71860999	4.5849624	56	1.9429339	0.90215433	-0.90215433	0.177388	0.34922048	0	43.834976	16.917038	21.201273	0	0	0	36.764713	0	0	17.742489	0	0	5.0075121	0.96460325	0.42069381	0.035396785	0.035396785	0.57930619	0	136.46049	59.514713	5.0075121	5.0075121	81.953285	0	0.90100002	-0.903	0.90100002	-0.903	0.17758046	0.3488372	0.96460325	0.42069381	0.035396785	0.035396785	0.57930619	0	136.46049	59.514713	5.0075121	5.0075121	81.953285	0	0.17758046	0.3488372	7.6388888	3.1640625	1.4512472	5.1667724	2.0452828	0.90031117	0.96068287	20.117966	9.9580355	3.9684141	1	0	0	0	6	17.742489	0	0	0	98.241982	21.924551	0	1.286984	21.999775	0	0	70.64521	3.185575	0	0	52.929554	0	10.486856	3.7279999	0	53.059132	0	30.274178	0	52.929554	22.984112	0	42.25	0.79037505	141.468	186.15593	1.271	3.1043558	-84.081245	-369.34302	-4.70327	-9.3618898	9.3618898	-0.63116002	22.487097	4.6284575	0.24238171	14.758516	0.000016	-2.2947991	0.11003098	1.7662964	0.01611275	1.2237799	14.516134	2.973963	-84.271332	-370.04385	-19.908621	-9.31073	9.31073	-0.79141998	0.29429263	845.41656	2.397068	3.518425	-76.854103	-359.05472	-3.5241201	-9.4429798	9.4429798	-0.72920001	319.57654	185.93193	133.64459	287.77353	31.802999	167.52467	120.68108	52.287327	46.843594	0.5818072	0.41819277	0.90048391	0.099516071	0.52420831	0.37762809	156.0256	1.0600599	0.02017786	2.2114434	1.3019361	0.31413287	138.79688
0	O=C(OC)C1CCCC=2c3ccc(OC)cc3N=C=21	94.5	10	0.5	1	5	2.9814844	8.2077389	665	32	0	35	52.16666	1.490476	16	5	0.13513513	0	37	5	5	0.13513513	32	0	11.10268	9.4307213	6.4532685	4.5771856	1	258.297	19	0	15	0	0	0	1	3	0	0	21	13.405413	10.284093	9.2407131	5.6161566	0	0.51875818	5.3923173	102	1.7272787	1.4315683	-1.4315683	0.18704258	0.24298167	82.061554	53.546543	6.6995511	0	0	14.708499	0	52.822289	12.254904	0	0	0	19.249496	5.0075121	0.84182888	0.3626307	0.098465495	0.1581711	0.63736928	0.059705615	207.38484	89.334198	24.25701	38.965508	157.01616	14.708499	1.399	-1.399	1.399	-1.399	0.19799857	0.24874911	0.84182888	0.38086089	0.098465495	0.1581711	0.61913913	0.059705615	207.38484	93.825211	24.25701	38.965508	152.52515	14.708499	0.19799857	0.24874911	13.959184	5.7800002	2.4921579	10.784314	4.3962359	1.8724943	2.4952836	40.574688	23.601313	7.1428423	2	0	0	0	12	19.249496	0	0	0	179.493	34.874081	0	2.3427899	0	10.502212	45.861992	3.9819686	4.4107962	99.167847	0	52.929554	56.605217	0	7.1293001	45.861992	16.78553	8.392765	11.614578	0	109.53477	10.502212	70.767738	47.889999	0.7381115	246.35036	349.94305	1.834	5.4665709	-143.41035	-918.24438	-43.600941	-9.1081305	8.1340199	-5.1399698	51.14547	17.634981	-1.4462883	24.1875	0.10813716	-7.696692	-0.94354564	2.6524394	4.012815	7.5059562	25.633789	4.9353561	-143.82475	-906.27637	-58.844791	-9.1874104	8.43223	-5.3951402	0.62338102	3067.4365	3.4461019	5.2305841	-132.92987	-896.40076	-51.381641	-9.2815599	8.4669905	-5.4109802	493.2168	370.32422	122.89259	431.86432	61.352493	529.5636	175.8593	247.43163	353.70435	0.75083452	0.24916545	0.87560743	0.12439254	1.0736934	0.35655576	279.73898	1.0290077	0.071983352	3.3859205	1.7582535	0.90843278	251.01562
0	O=C1OC=2CCCCC=2C(c2ccccc2)C1(C)C	94.5	8	0.5	1	4	2.7171364	8.2485142	612	34	6	39	48.205257	1.2360322	20	3	0.073170729	6	41	2	3	0.073170729	33	0	11.609025	10.792529	7.0961881	6.4838157	1	256.345	19	0	17	0	0	0	0	2	0	0	21	13.457819	11.750712	9.1041899	7.7103434	0	0.51875818	5.3923173	104	1.8575915	1.1500456	-1.1500456	0.23772964	0.24495555	63.980789	29.78545	0	0	0	14.708499	0	76.71769	61.274521	0	0	0	16.070677	0	0.88276279	0.58682209	0.061212853	0.1172372	0.41317788	0.05602435	231.75845	154.06288	16.070677	30.779177	108.47474	14.708499	1.149	-1.15	1.149	-1.15	0.23759791	0.2452174	0.88276279	0.58682209	0.061212853	0.1172372	0.41317788	0.05602435	231.75845	154.06288	16.070677	30.779177	108.47474	14.708499	0.23759791	0.2452174	13.959184	5.4131112	2.4921579	11.114812	4.251431	1.9364488	2.4870448	44.859859	24.73814	7.6025219	1	0	0	0	15	13.566921	0	0	0	207.71896	25.670774	0	4.1813002	0	7.7454643	34.862103	0	3.185575	8.4290028	4.4107962	88.215919	75.473625	66.652031	7.4549999	34.862103	0	0	16.025373	0	163.68954	7.7454643	66.652031	26.299999	0.68224537	262.53763	375.73724	3.7060001	4.0426798	-134.12558	-970.49359	-62.1007	-9.2235003	9.2235003	0.25018001	45.166607	12.002775	-0.074419685	38.345703	0.12846981	-1.9458693	0.069649912	5.635118	0.057617061	-11.01511	38.420124	3.588484	-134.47203	-959.26251	-53.16288	-9.4201603	9.4201603	-0.02358	0.78739929	2215.4727	2.9398203	3.739327	-126.20203	-955.46747	-67.049728	-9.3241901	9.3241901	0.11215	476.5112	317.27899	159.23221	431.38202	45.129166	364.55356	183.11703	158.04678	181.43652	0.66583741	0.33416256	0.90529251	0.094707459	0.76504719	0.38428697	289.38022	0.94499624	0.27032039	2.4457676	1.9203408	1.2716119	271.26562
0	O=C(Nc1cccc(C)c1)c1[nH0]cc([nH0]c1)C(C)(C)C	94.5	11	0.45454547	0.83333331	6	3.3146966	8.313098	898	28	12	39	56.665176	1.4529532	19	8	0.2	12	40	1	8	0.2	27	0	12.266777	10.464102	6.566453	4.8987174	0	269.34799	20	0	16	0	0	0	3	1	0	0	21	14.750712	11.629392	9.3591919	6.1488485	0	0.48464775	5.3923173	102	1.7622281	1.5325152	-1.5325152	0.18018162	0.20935518	57.884182	65.783699	6.6995511	8.6190128	0	12.949531	0	45.466026	80.752838	0	0	5.6825762	19.249496	0.13689101	0.87461901	0.49893123	0.082674786	0.12538096	0.50106877	0.04270618	265.20532	151.28783	25.068964	38.018494	151.93597	12.949531	1.535	-1.536	1.535	-1.536	0.17980456	0.20898438	0.87461901	0.49893123	0.082674786	0.12538096	0.50106877	0.04270618	265.20532	151.28783	25.068964	38.018494	151.93597	12.949531	0.17980456	0.20898438	16.371881	6.8400002	4.7647057	11.918928	4.8890853	3.3601465	2.9136329	44.931068	25.028933	8.033699	3	0	0	1	12	24.932074	0	0	5.6825762	223.67532	33.048183	0	3.33482	0	56.840595	0	0	32.561287	0	0	105.00145	0	136.06081	7.9864202	23.862217	33.57106	0	8.69907	20.767498	105.00145	5.2587838	133.30406	54.880001	0.69110781	303.22382	389.7337	2.3445301	3.5188351	-140.97266	-931.7771	17.732849	-8.7137604	8.7137604	-0.91456997	63.264202	7.1554127	1.2145783	49.045822	0.019987652	0.47035381	1.2121618	5.1123924	0.5783208	0.71842551	47.831245	3.5618119	-141.26624	-925.80865	27.89192	-8.6880198	8.6880198	-1.12205	0.4813737	4588.0825	4.1272306	3.4875791	-128.74635	-913.09442	1.4447	-8.6158504	8.6158504	-1.10583	538.35901	366.6889	171.6701	490.25955	48.099461	562.86749	263.68527	195.0188	299.18219	0.68112338	0.31887662	0.91065544	0.089344583	1.0455244	0.48979449	315.84198	0.94306427	0.027975848	4.5351324	1.4859098	0.75854546	285.60938
0	O=C(Oc1ccc(cc1)C=CC(=O)c1ccccc1)c1cc(OC)c(OC)c(OC)c1	94.5	18	0.5	1	9	3.9505725	9.5702753	3260	48	18	53	73.866112	1.3937001	22	12	0.21818182	18	55	3	13	0.23636363	34	0	17.455044	15.005553	9.4510489	6.7974348	1	418.44498	31	0	25	0	0	0	0	6	0	0	33	22.216969	17.38854	15.049575	9.7323132	0	0.36097246	6.044394	154	1.3792635	2.4262278	-2.4262278	0.12320866	0.14229214	77.201515	104.50555	25.375559	8.458519	0	14.708499	0	63.483059	98.03923	0	0	0	29.637598	7.5112681	0.87909806	0.46318844	0.086610086	0.12090196	0.53681153	0.034291878	377.06345	198.67116	37.148865	51.857365	230.24963	14.708499	2.4260001	-2.427	2.4260001	-2.427	0.12324814	0.1421508	0.87909806	0.46318844	0.086610086	0.12090196	0.53681153	0.034291878	377.06345	198.67116	37.148865	51.857365	230.24963	14.708499	0.12324814	0.1421508	25.619835	13.032024	7.2391505	18.335236	9.2144384	5.0732756	5.4499645	63.481445	33.630554	11.813014	2	0	0	0	19	27.133842	0	0	0	319.11133	67.016121	0	4.8277001	43.99955	13.433075	0	0	57.281158	106.1516	0	211.71822	17.643185	20.973713	11.7305	47.724434	43.99955	0	30.530437	0	211.71822	31.07626	106.1516	71.059998	0.73550314	428.92081	568.92346	5.10148	3.8955026	-235.16533	-1724.9061	-112.55596	-9.4048796	9.4048796	-0.72293001	133.10797	25.68939	4.0747881	76.454323	0.098456338	-6.2964072	2.30356	5.4595914	0.21270023	23.10264	72.379539	3.1806028	-235.79689	-1705.5167	-126.69915	-9.2026596	9.2026596	-0.74149001	0.89148968	14571.338	5.9010668	3.6823111	-219.42328	-1699.4359	-118.96622	-9.4505396	9.4505396	-0.7457	747.61304	492.73315	254.87985	663.62653	83.986504	1195.3707	618.59338	237.85332	576.77728	0.65907514	0.34092483	0.88766044	0.11233954	1.5989163	0.82742459	454.2692	1.0364363	0.047297738	5.850287	1.7714946	1.272323	403.73438
0	O=C(CCC(O)c1ccccc1)c1ccccc1	94.5	11	0.45454547	0.83333331	6	3.2346704	8.0095797	689	23	12	34	42.973736	1.2639334	16	6	0.17142858	12	35	1	6	0.17142858	22	0	10.120528	9.2650661	6.084167	5.6218438	0	240.30199	18	0	16	0	0	0	0	2	0	0	19	12.794683	10.794683	8.7708569	7.6161566	0	0.52150291	5.2479277	86	1.6640654	1.2973275	-1.2973275	0.1620492	0.29843703	27.971397	51.824173	0	8.458519	10.324173	0	0	10.909853	122.54904	0	0	0	13.566921	7.7675405	0.8750506	0.61093408	0.084202252	0.12494941	0.38906592	0.040747155	221.71298	154.79335	21.334461	31.658634	98.578262	10.324173	1.298	-1.296	1.298	-1.296	0.16178736	0.2986111	0.8750506	0.61093408	0.084202252	0.12494941	0.38906592	0.040747155	221.71298	154.79335	21.334461	31.658634	98.578262	10.324173	0.16178736	0.2986111	14.409972	7.5555553	4.5659928	10.248212	5.2553568	3.1239076	2.9921117	40.43269	18.449312	7.3465371	2	0	0	1	15	13.566921	0	0	0	202.57753	8.458519	13.566921	3.4786	25.385227	5.6876111	0	0	30.233366	0	0	176.43184	44.20546	0	7.1519299	23.862217	25.385227	0	12.839799	0	214.16866	5.6876111	0	37.299999	0.68411124	253.37161	351.26157	3.378	3.7373173	-126.15533	-789.19379	-40.19875	-9.3517799	9.3517799	-0.52736002	52.263184	5.7718282	-1.7788901	40.192375	0.04205199	-1.110496	0.73176062	4.1957431	4.6867752	1.3294233	41.971268	2.6926882	-126.41833	-777.74225	-26.64632	-9.36936	9.36936	-0.36432001	0.76978147	3273.0552	3.6906085	4.1264458	-118.33349	-775.16162	-32.866611	-9.3819199	9.3819199	-0.71631998	478.28232	274.37445	203.90787	441.50052	36.781803	356.13803	264.26459	70.466568	91.873421	0.57366627	0.4263337	0.92309606	0.076903962	0.74461883	0.5525285	273.96664	0.96054763	0.076589882	3.5906739	1.4023689	0.99371463	250.17188
0	S(C)c1[nH0][nH0](c(N)c1C(=O)OCC)C(=O)c1ccccc1	94.5	11	0.45454547	0.83333331	6	3.1437595	8.5054617	916	33	11	36	64.701195	1.7972555	15	9	0.24324325	11	37	2	9	0.24324325	24	0	12.515125	8.5938578	7.515451	3.6177905	0	305.358	21	0	14	0	0	0	3	3	0	1	22	15.405413	9.7067423	10.095754	4.8569369	0	0.46827638	5.4594316	104	2.040926	1.9024644	-1.9024644	0.15742655	0.16376999	27.800856	44.808994	39.31274	0	0	27.65803	0	63.981224	36.764713	19.760618	9.4210396	0	33.784962	2.503756	0.79088491	0.54355127	0.11866933	0.20911507	0.45644873	0.090445742	241.85019	166.21631	36.288715	63.946747	139.58063	27.65803	1.9	-1.902	1.9	-1.902	0.15736842	0.16403785	0.79088491	0.54355127	0.11866933	0.20911507	0.45644873	0.090445742	241.85019	166.21631	36.288715	63.946747	139.58063	27.65803	0.15736842	0.16403785	17.355371	8.0222225	3.8548484	13.548646	6.1792874	2.9388127	3.9867132	43.247894	23.830105	8.229454	3	0	0	1	11	36.554882	0	0	17.742489	186.07161	50.027962	0	1.8243999	32.897186	31.443827	10.999887	20.926258	54.095581	32.81308	0	88.215919	0	67.873474	8.0548401	58.724319	18.439579	1.1219065	6.37115	2.3279202	121.11311	33.930508	97.236732	87.209999	0.80120885	305.79694	381.12161	2.835	5.547842	-163.63094	-1076.7871	-17.02832	-8.6340303	8.6340303	-0.73049003	55.44511	7.2611423	-0.16428877	29.992039	0.055974912	-1.4729683	1.0585209	2.7347283	1.3827053	14.342705	30.156326	5.2395988	-165.57465	-1070.5671	-54.640282	-9.4805698	9.4805698	-0.53842998	0.76450598	3899.1885	3.5734069	5.8220844	-149.27647	-1047.1086	-41.576248	-9.01474	9.01474	-0.99141997	529.52826	312.83804	216.6902	442.2637	87.264549	594.39227	412.14474	96.14785	182.24753	0.59078634	0.40921366	0.83520323	0.16479678	1.122494	0.77832443	320.27972	1.0819305	0.088348582	3.5308704	1.8533829	1.0494978	282.23438
0	O=[N+]([O-])c1cccc(OC(=O)c2ccccc2)c1	94.5	10	0.5	1	5	3.1333439	8.0255594	653	24	12	27	43.746922	1.6202563	9	4	0.14285715	12	28	2	4	0.14285715	14	0	9.2763596	7.1961522	5.1831784	3.9820509	0	243.21799	18	0	13	0	0	0	1	4	0	0	19	12.957819	8.6733618	8.6647034	5.7828231	0	0.52150291	5.2479277	88	1.7808137	1.4142282	-1.4142282	0.2112606	0.19355373	26.718348	50.875027	0	0	0	21.408051	0	36.764713	49.019615	0	0	0	50.001724	0	0.69585353	0.578336	0.21296589	0.30414644	0.421664	0.091180548	163.3777	135.78606	50.001724	71.409775	99.001427	21.408051	1.4170001	-1.415	1.4170001	-1.415	0.21100917	0.19363958	0.69585353	0.578336	0.21296589	0.30414644	0.421664	0.091180548	163.3777	135.78606	50.001724	71.409775	99.001427	21.408051	0.21100917	0.19363958	14.409972	6.9632001	4.2666669	9.586792	4.5096192	2.7084799	2.4018211	33.189137	13.968863	6.5163264	1	0	0	0	11	13.566921	0	0	0	148.51303	66.301376	0	2.8139999	10.999887	14.83108	0	50.935009	27.047791	0	0	158.78867	0	8.0001755	6.4496899	30.947832	10.999887	50.935009	8.4290028	2.7567475	158.78867	7.7454643	0	72.120003	0.80001909	234.78748	304.01526	3.473	6.5397248	-141.90828	-784.47491	-14.11381	-10.30264	10.30264	-1.11675	57.076389	9.3556213	-3.6608524	37.67094	0.023894852	-4.3914852	1.3198277	3.1486733	0.1411937	5.5574336	41.331795	6.6189694	-142.22948	-776.90137	-6.7687802	-9.9780502	9.9780502	-1.25476	1.2029634	3142.3179	3.5944066	6.4372854	-130.60349	-765.58209	-29.157789	-10.32786	10.32786	-1.16422	454.5304	231.02995	223.50044	337.40381	117.12657	327.36945	316.25314	7.5294995	11.116302	0.50828272	0.49171728	0.74231303	0.257687	0.7202366	0.69577992	246.53264	1.1151193	0.081008375	3.5264118	1.2361662	1.0036863	218.10938
0	N=1CCN=C2C=1c1cccc3cccc2c13	95	6	0.33333334	0.5	4	2.4481418	7.7454724	364	29	10	26	33.689182	1.2957377	10	0	0	11	29	2	0	0	16	0	8.7727423	7.878315	5.5677028	4.4880338	0	206.248	16	0	14	0	0	0	2	0	0	0	19	10.53517	9.1209555	7.9494896	6.1329932	0	0.60591632	5.2479277	94	1.6960099	0.90810686	-0.90810686	0.10092781	0.30759788	6.6256189	82.437614	0	0	0	0	0	2.2085397	73.529427	0	0	0	11.365152	0	0.93548626	0.49443674	0.06451375	0.06451375	0.50556326	0	164.80119	87.103119	11.365152	11.365152	89.063232	0	0.90899998	-0.90899998	0.90899998	-0.90899998	0.10121012	0.30693069	0.93548626	0.49443674	0.06451375	0.06451375	0.50556326	0	164.80119	87.103119	11.365152	11.365152	89.063232	0	0.10121012	0.30693069	9.9722996	3.75	1.3780422	6.7027726	2.4463916	0.8789351	1.0248505	33.507931	13.57207	6.2867489	2	0	0	0	12	11.365152	0	0	0	144.28413	13.399102	0	2.4452	0	5.513495	0	36.879158	6.37115	33.57106	0	111.00504	0	0	6.6756001	0	33.57106	0	6.37115	5.1459289	105.85911	42.392651	0	24.719999	0.71189827	176.16635	289.71555	1.976	0.97935593	-101.55343	-614.05908	102.75822	-8.80229	8.80229	-0.78727001	64.471596	27.236168	2.9643967	35.810287	0.15290955	-1.3866696	-0.51483947	3.6046154	0.1365989	-1.8175435	32.845894	1.7169286	-101.63519	-612.37958	82.402786	-8.8370199	8.8370199	-0.88581002	0.059790131	1491.0414	2.6887472	0.69533736	-92.603279	-598.45471	88.336258	-8.8223896	8.8223896	-0.89208001	403.92392	258.91	145.01392	372.56366	31.360237	235.34918	131.81764	113.89608	103.53154	0.64098704	0.35901296	0.92236102	0.077638969	0.58265722	0.32634276	216.99661	0.98964399	0.026123552	2.6442089	1.8380351	0.4273777	208.40625
0	Cc1ccc2c(CCC3C2CCC2CCCCC23C)c1Cc1ccccc1	95	13	0.46153846	0.85714287	7	3.3838539	9.2221069	1740	52	12	61	60.419277	0.99047995	34	4	0.061538462	12	65	0	4	0.061538462	53	0	17.137465	17.137465	11.317933	11.317933	0	358.569	27	0	27	0	0	0	0	0	0	0	31	18.43251	18.43251	13.165651	13.165651	0	0.41972107	5.9541965	154	1.3315223	1.1954231	-1.1954231	0.051910054	0.051648214	115.16542	29.857702	0	0	0	0	0	90.69957	121.93463	0	0	0	0	0	1	0.59451938	0	0	0.40548065	0	357.65732	212.6342	0	0	145.02312	0	1.199	-1.1950001	1.199	-1.1950001	0.05170976	0.051882844	1	0.59451938	0	0	0.40548065	0	357.65732	212.6342	0	0	145.02312	0	0.05170976	0.051882844	18.992716	7.679584	3.3361549	15.812339	6.3460102	2.7415571	3.7164912	70.190964	37.169037	11.398191	0	0	0	0	27	0	0	0	0	329.42114	0	0	7.2220602	0	0	0	0	24.749468	37.736813	4.4107962	123.50229	132.07884	66.652031	11.4278	0	0	8.8215923	20.338671	0	293.31793	0	66.652031	0	0.63062477	357.65732	568.59326	10.4845	0.35095298	-170.2802	-1583.9287	-8.3650999	-8.93431	8.93431	0.46524	90.015709	9.871911	-0.40868688	65.902657	0.034396701	0.52117628	0.62500423	12.13301	0.053656943	1.4487282	66.311348	0.12369721	-170.58527	-1564.1824	32.908669	-9.1320105	9.1320105	0.11473	0.037499379	6298.21	4.1910439	0.34795833	-161.51901	-1563.6246	-2.96894	-9.0898895	9.0898895	0.32453999	630.46539	438.25461	192.21078	630.46539	0	525.46729	229.69188	246.04384	295.77542	0.69512874	0.30487126	1	0	0.83345938	0.36432114	414.70654	0.89656258	0.11374743	3.9406326	1.7919755	1.3290359	399.9375
0	O=[N+]([O-])c1ccccc1C(=Cc1ccccc1)C(=O)OCC	95	9	0.44444445	0.80000001	5	3.0356522	8.6690264	1022	32	12	37	56.659546	1.5313392	15	7	0.18421052	12	38	3	8	0.21052632	23	0	12.060816	9.9806099	6.8081694	5.522491	0	297.31	22	0	17	0	0	0	1	4	0	0	23	15.949383	11.664926	10.630229	7.6565967	0	0.4530769	5.523562	106	2.0760229	1.6503884	-1.6503884	0.17850837	0.18885906	25.051062	74.581039	0	0	0	21.408051	0	45.466026	85.784325	0	0	0	47.497971	2.503756	0.76377237	0.59959227	0.16540857	0.23622763	0.40040776	0.070819058	230.88245	181.25208	50.001724	71.409775	121.04015	21.408051	1.652	-1.65	1.652	-1.65	0.17857143	0.18909091	0.76377237	0.59959227	0.16540857	0.23622763	0.40040776	0.070819058	230.88245	181.25208	50.001724	71.409775	121.04015	21.408051	0.17857143	0.18909091	18.340265	9.333333	5.2631578	12.696627	6.3376231	3.5239317	3.6575651	44.229897	20.528105	8.3609343	1	0	0	0	16	13.566921	0	0	0	220.20552	57.842854	0	3.6984999	0	14.83108	34.862103	71.861267	6.37115	0	0	161.97423	17.643185	36.082764	8.4042397	41.94772	0	50.935009	6.37115	5.9423227	158.78867	46.314907	33.326015	72.120003	0.75110477	302.29224	395.83026	4.4710002	4.1446624	-167.69568	-1133.9202	-10.28722	-9.5576296	9.5576296	-0.84267998	68.485413	7.7701645	-2.1871979	39.567471	0.034006141	-4.3489566	1.1053392	3.461333	0.24151777	16.547094	41.754669	4.1289868	-168.09531	-1122.2832	-2.0722201	-9.4240303	9.4240303	-0.97092998	1.1844125	3327.2446	3.3453197	4.4171243	-155.15912	-1112.71	-22.48485	-9.6308098	9.6308098	-0.96626002	538.67078	310.686	227.9848	458.53278	80.138039	513.2533	376.17493	82.701202	137.07837	0.57676417	0.42323586	0.85123003	0.14876997	0.95281434	0.69833916	325.29684	1.0394318	0.2045944	2.9573629	2.0500596	1.3376777	286.03125
0	Brc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1	95	15	0.46666667	0.875	8	3.6213756	10.068931	3694	83	6	40	74.786896	1.8696724	4	10	0.25	6	40	1	10	0.25	33	0	18.993618	7.7320509	9.6188173	3.7380338	0	696.97699	36	2	15	0	17	0	1	1	0	0	36	29.137829	8.4307213	15.553549	4.5050015	0	0.30954343	6.1699252	200	3.461405	3.9658074	-3.9658074	0.11607639	0.080708653	4.5044155	19.495708	0	8.6190128	0	0	37.627407	80.389565	43.624847	0	202.44681	0	13.566921	0.13689101	0.87492746	0.82883877	0.033390414	0.12507254	0.17116122	0.091682129	359.08035	340.16504	13.703812	51.331219	70.246544	37.627407	3.9649999	-3.967	3.9649999	-3.967	0.11601513	0.080665492	0.87492746	0.82883877	0.033390414	0.12507254	0.17116122	0.091682129	359.08035	340.16504	13.703812	51.331219	70.246544	37.627407	0.11601513	0.080665492	34.027779	9.8779297	5.1579232	32.543861	9.434803	4.9220243	8.529026	46.538174	29.021828	8.6887207	1	0	0	1	32	13.566921	0	0	5.6825762	366.30429	19.649082	0	8.3060999	0	43.797562	23.862217	0	0	0	0	59.039761	0	348.98685	9.2603703	23.862217	254.32193	20.528027	0	26.877707	52.929554	5.2587838	91.908188	29.1	1.4593571	410.41156	477.59177	10.5902	3.7294552	-496.83615	-3370.592	-773.00763	-9.8334904	9.8334904	-1.20556	69.329834	10.430378	7.0721326	33.471272	0.39684668	2.4725683	1.0030522	2.8666649	1.1638845	21.161623	26.399141	3.7776661	-492.10855	-3300.6125	-734.20587	-10.04507	10.04507	-1.8242	0.48751804	17805.488	5.054378	3.2540958	-454.88397	-3248.7227	-815.46106	-9.7051802	9.7051802	-1.65007	646.10846	71.09111	575.01733	622.12878	23.979639	281.87625	2281.0938	503.92621	1999.2174	0.11002969	0.8899703	0.96288604	0.037113953	0.43626773	3.5305121	410.92279	1.873122	0.086460948	4.1953034	1.5504329	1.2335972	372.09375
0	O=C(C)C(=CN)Cc1ccccc1	95	7	0.42857143	0.75	4	2.6887708	7.0866213	262	15	6	26	36.051968	1.3866142	13	5	0.1923077	6	26	2	6	0.23076923	18	0	7.6568069	6.6712084	4.193923	3.6564655	0	175.231	13	0	11	0	0	0	1	1	0	0	13	9.681798	7.6817985	6.236382	4.9519253	0	0.6193822	4.7004399	58	2.2947581	0.96428829	-0.96428829	0.16322403	0.31939691	32.236782	25.592316	17.238026	8.458519	0	0	0	37.702133	61.274521	0	0	0	13.566921	6.6511192	0.90026635	0.58797598	0.099733658	0.099733658	0.41202399	0	182.5023	119.19469	20.21804	20.21804	83.525642	0	0.963	-0.96399999	0.963	-0.96399999	0.16303219	0.31950209	0.90026635	0.58797598	0.099733658	0.099733658	0.41202399	0	182.5023	119.19469	20.21804	20.21804	83.525642	0	0.16303219	0.31950209	11.076923	5.671875	3.7037036	7.8401842	3.88572	2.4674478	2.3434429	29.930309	14.509691	5.4294348	1	0	0	1	10	13.566921	0	0	17.742489	148.976	8.458519	0	1.66067	32.897186	5.6876111	23.862217	0	3.185575	22.05398	0	105.43027	0	33.326015	5.3097401	23.862217	0	0	6.37115	32.897186	124.29868	5.6876111	33.326015	43.09	0.67147493	202.72034	260.96429	1.279	2.8712132	-91.692352	-505.92896	-11.0359	-8.6083298	8.6083298	0.51445001	32.918083	5.8334017	0.35288635	23.577593	0.025761627	-1.5065482	0.4026053	2.1320686	1.3444825	0.9466542	23.224707	2.1180825	-91.89389	-500.35358	-0.87052	-9.1981897	9.1981897	0.16745999	0.58419579	1270.7599	2.6929376	2.1434855	-84.957832	-494.45474	-8.5943403	-8.8221502	8.8221502	0.16212	388.83374	238.09389	150.73985	352.44846	36.385273	229.28442	145.31322	87.354042	83.971207	0.61232829	0.38767174	0.90642458	0.093575396	0.58967215	0.37371555	218.1763	0.92098087	0.16770643	2.4481313	1.5106497	1.0025582	190.26562
0	O=C(OCC)NNC(=O)NCCC	95	10	0.5	1	5	3.0728495	7.0421	312	12	0	28	46.84132	1.6729043	15	10	0.37037036	0	27	2	10	0.37037036	25	0	7.846065	5.1213202	4.1688147	1.9142135	1	189.215	13	0	7	0	0	0	3	3	0	0	12	10.104448	5.276021	6.2019072	1.9142135	0	0.5894835	4.5849624	50	3.3011582	1.7479368	-1.7479368	0.21700479	0.19272341	55.846184	23.482065	0	25.857038	0	0	36.640053	27.44899	18.747677	0	0	34.884552	2.503756	0.13689101	0.67117637	0.37119442	0.16637403	0.32882363	0.62880558	0.1624496	151.38196	83.721863	37.525196	74.165253	141.82535	36.640053	1.748	-1.748	1.748	-1.748	0.21681923	0.19279176	0.67117637	0.37119442	0.16637403	0.32882363	0.62880558	0.1624496	151.38196	83.721863	37.525196	74.165253	141.82535	36.640053	0.21681923	0.19279176	13	8.5917158	8.333333	11.191	7.296	6.9951668	6.2807336	28.027895	20.890104	4.7878737	2	0	0	3	5	27.133842	0	0	24.524654	116.98338	39.14381	0	0.3567	53.787209	12.146593	10.999887	39.365837	0	0	0	0	18.868406	114.37646	4.6983099	58.724319	0	53.787209	0	0	18.868406	51.512428	66.652031	79.459999	0.76926464	225.54721	245.96866	0.41999999	4.8221087	-116.42829	-598.8692	-103.24105	-10.10434	10.10434	0.36873001	5.163094	6.3722591	-4.264596	6.098618	0.015035491	-3.6083264	0.12451164	0.3933627	0.63084525	-7.8406925	10.363214	4.5989943	-116.92193	-598.00964	-105.89109	-10.30683	10.30683	0.68879998	0.55351049	1884.6863	3.1560347	4.9386067	-105.31731	-584.54578	-110.7594	-9.7300196	9.7300196	0.13664	429.93939	315.38037	114.55901	340.58636	89.353012	551.28491	200.24915	200.82137	351.03574	0.73354614	0.26645386	0.79217297	0.207827	1.2822386	0.46576136	234.46213	1.0286918	0.058317259	3.3408356	1.3803165	0.80677724	183.9375
0	Brc1ccc([N+](=O)[O-])c2c1cccc2C(OCC)OCC	95	8	0.5	1	4	2.8880751	8.5416632	848	35	10	37	62.146416	1.6796329	16	8	0.21052632	11	38	1	8	0.21052632	26	0	13.422482	9.378315	7.4770799	4.8575892	0	354.19998	21	1	15	0	0	0	1	4	0	0	22	15.405413	10.413849	10.095754	6.2138734	0	0.46827638	5.4594316	104	2.2188692	1.551198	-1.551198	0.18000959	0.2239628	74.41909	48.890434	0	11.154908	0	6.6995511	0	93.375107	36.764713	0	0	0	33.931049	5.0075121	0.85289532	0.54498804	0.12551013	0.14710471	0.45501196	0.021594573	264.60425	169.07838	38.93856	45.638111	141.16399	6.6995511	1.55	-1.55	1.55	-1.55	0.18000001	0.22387096	0.85289532	0.54498804	0.12551013	0.14710471	0.45501196	0.021594573	264.60425	169.07838	38.93856	45.638111	141.16399	6.6995511	0.18000001	0.22387096	17.355371	8.0222225	3.8548484	15.242584	6.9973321	3.3446655	5.0789247	44.426689	23.869312	8.3686638	2	0	0	0	16	5.0075121	0	0	0	253.21553	40.6306	0	4.7508998	0	7.0856161	21.999775	92.787521	3.185575	0	0	96.416954	8.5265026	115.36287	8.5130396	29.085392	0	50.935009	11.712077	10.957781	88.215919	41.852516	112.60612	64.279999	0.89164019	310.24237	397.24542	4.743	2.745786	-172.53941	-1151.4546	-33.8577	-9.4407797	9.4407797	-1.44142	65.518257	9.7078266	-3.8346515	39.735325	0.020905336	-2.7139359	0.84255135	8.8673973	0.42971087	6.3442531	43.569977	3.0800543	-172.72133	-1140.321	-14.57145	-9.4539099	9.4539099	-1.54492	0.79844308	4531.6602	3.5768802	3.2119544	-160.89441	-1131.3005	-34.190861	-9.6369696	9.6369696	-1.55741	542.14911	293.39203	248.75705	478.60654	63.542553	454.75766	385.57343	44.634983	69.184227	0.54116488	0.45883512	0.88279504	0.11720494	0.83880556	0.71119446	329.48172	1.2256718	0.33883891	2.7442713	1.8360959	1.5974367	288.98438
0	O=[N+]([O-])c1cc2CCC(Nc2cc1CCC(=O)C)C	95	9	0.44444445	0.80000001	5	3.0153339	8.2122917	700	28	6	37	57.633266	1.5576559	18	6	0.15789473	6	38	2	6	0.15789473	30	0	11.232436	9.0604782	6.5325136	5.2009592	1	262.30899	19	0	14	0	0	0	2	3	0	0	20	13.991199	9.7067423	8.9692345	6.0873537	0	0.5023343	5.321928	96	1.9912335	1.2844882	-1.2844882	0.213791	0.23176011	96.991058	12.558806	17.077532	0	0	6.6995511	0	78.062737	0	0	0	0	47.634861	0	0.79023451	0.48527291	0.18390095	0.20976549	0.51472706	0.025864542	204.69014	125.6976	47.634861	54.334412	133.32695	6.6995511	1.283	-1.284	1.283	-1.284	0.21434139	0.23208722	0.79023451	0.48527291	0.18390095	0.20976549	0.51472706	0.025864542	204.69014	125.6976	47.634861	54.334412	133.32695	6.6995511	0.21434139	0.23208722	15.39	6.6352043	3.9861591	12.081697	5.1333795	3.0488899	3.2642071	41.248276	22.551725	7.1956244	1	0	0	1	12	13.566921	0	0	5.6825762	168.81253	55.78867	0	2.8629401	0	30.783978	27.844185	50.935009	6.37115	37.736813	0	35.286369	37.736813	72.165527	7.35041	30.947832	0	50.935009	10.353119	23.524246	110.75999	5.6876111	66.652031	74.919998	0.74567205	259.02454	351.77527	2.3989999	8.6682396	-148.0092	-950.16339	-35.730968	-8.9948101	8.9948101	-0.72553998	50.567089	10.307006	-3.1467795	31.387209	0.066459402	-5.20472	0.7563923	3.4849277	0.3427363	4.5650945	34.533989	7.8200908	-148.42033	-939.52783	-14.80177	-9.3539495	9.3539495	-0.88950002	1.4401459	3345.9146	3.5715015	8.2113476	-136.15977	-928.01178	-50.105259	-9.1297998	9.1297998	-0.76874	496.4032	314.2764	182.12679	382.84491	113.55828	403.21661	233.8508	132.14961	169.36581	0.63310713	0.36689287	0.77123779	0.22876219	0.81227642	0.47109044	292.79312	1.0110073	0.044518072	3.4419796	1.822654	0.72623384	259.45312
0	O=[N+]([O-])c1ccc(cc1)C(=O)OCC1(C)CCC(C)C1(C)C	95	12	0.5	1	6	3.3770785	8.5939245	1142	37	6	45	65.604599	1.4578799	23	9	0.19565217	6	46	2	9	0.19565217	38	0	13.588279	11.508072	7.5884261	6.3027477	0	305.37399	22	0	17	0	0	0	1	4	0	0	23	16.543606	12.259149	10.171339	7.1977072	0	0.4530769	5.523562	116	1.8281124	1.5683184	-1.5683184	0.18735449	0.19821832	99.229912	44.571644	0	0	0	21.408051	0	41.912434	74.990707	0	0	0	47.497971	2.503756	0.78498447	0.50255221	0.1505557	0.21501555	0.49744776	0.064459853	260.70471	166.90488	50.001724	71.409775	165.20961	21.408051	1.572	-1.567	1.572	-1.567	0.18702289	0.19846842	0.78498447	0.50255221	0.1505557	0.21501555	0.49744776	0.064459853	260.70471	166.90488	50.001724	71.409775	165.20961	21.408051	0.18702289	0.19846842	18.340265	6.8571429	3.7530863	14.914719	5.5178261	2.9969897	3.7407649	49.56424	29.273762	8.3870735	1	0	0	0	16	13.566921	0	0	0	242.98836	57.842854	0	4.2140002	0	14.83108	10.999887	71.861267	31.458588	0	0	70.572739	37.736813	136.06081	8.3664904	41.94772	0	55.345802	3.185575	2.7567475	108.30955	28.671722	133.30406	72.120003	0.72805673	332.11447	419.43707	4.9990001	4.5833168	-172.57336	-1228.5194	-84.91671	-10.78887	10.78887	-1.60427	80.647629	14.891726	-2.6126325	44.956944	0.00012712	-4.4576154	1.3552041	7.23563	0.87734526	12.207997	47.569576	4.6601892	-173.07101	-1210.5745	-35.876461	-10.5364	10.5364	-1.69565	1.121362	5225.8403	4.1367764	4.7496929	-160.61253	-1206.6667	-93.927338	-10.82845	10.82845	-1.66725	537.66699	340.93344	196.73355	423.09073	114.57626	535.94739	308.28146	144.19989	227.66589	0.63409775	0.36590222	0.78690106	0.21309893	0.99680167	0.57336879	338.06403	1.009553	0.08492016	3.6573749	1.5498109	1.0657979	302.48438
0	ON=C(C)C1CC2(C)CCC1C2(C)C	95.5	6	0.5	1	3	2.3999686	7.3403697	264	24	0	35	44.266689	1.2647625	21	6	0.16666667	0	36	1	7	0.19444445	35	0	9.6704483	8.776021	5.6078939	5.1842871	1	195.306	14	0	12	0	0	0	1	1	0	0	15	10.560478	8.8533716	6.4216504	5.3062954	0	0.61744827	4.9068904	80	2.2340117	0.82547182	-0.82547182	0.29875204	0.32222208	92.007271	0	0	0	10.324173	0	0	44.851616	56.243034	10.885262	0	0	11.166143	0	0.90468973	0.54615676	0.049522206	0.095310248	0.45384327	0.045788039	203.98718	123.14606	11.166143	21.490316	102.33144	10.324173	0.82999998	-0.82599998	0.82999998	-0.82599998	0.29759037	0.32203391	0.90468973	0.54615676	0.049522206	0.095310248	0.45384327	0.045788039	203.98718	123.14606	11.166143	21.490316	102.33144	10.324173	0.29759037	0.32203391	10.515555	2.9951999	1.2222222	9.8207693	2.7816048	1.1301875	1.9512498	37.024654	22.957348	5.711482	2	0	0	1	11	10.885262	0	0	0	169.47636	6.6995511	16.965525	3.2988999	0	2.7567475	25.604103	0	8.8215923	19.399862	0	0	56.605217	133.30406	5.8456802	0	19.399862	34.425694	0	0	56.605217	2.7567475	133.30406	32.59	0.65959901	225.47749	296.09805	2.9560001	0.78703684	-101.71383	-677.06018	135.88365	-8.2578402	8.2578402	1.01796	235.15109	139.71353	-1.3085397	52.323986	0.20994648	-1.0453562	-0.77691633	32.428425	0.11624268	12.17697	53.447556	0.35307506	-102.06985	-670.68622	150.68579	-9.2048998	9.2048998	0.75532001	0.14476332	1399.8187	2.6771834	0.72880381	-95.176582	-664.00836	121.7191	-8.4116001	8.4116001	0.67464	411.11508	298.11987	112.99522	359.06207	52.052998	247.43948	93.334045	185.12465	154.10544	0.72514945	0.27485058	0.87338585	0.12661417	0.60187405	0.22702657	242.48262	0.89544982	0.3062312	2.3113616	1.3912266	1.279065	218.10938
0	O=C(OC1CCC2C3CCC4=CC(O)CCC4(C)C3CCC21C)C	95.5	12	0.5	1	6	3.212923	8.8792534	1220	48	0	56	68.218323	1.2181844	32	6	0.10169491	0	59	2	6	0.10169491	57	0	15.384666	14.120955	9.9087515	9.0066023	1	332.48398	24	0	21	0	0	0	0	3	0	0	27	17.11252	14.405413	11.343008	9.3718109	0	0.44886449	5.7548876	140	1.5637708	1.6064117	-1.6064117	0.16142343	0.2413829	138.17848	22.606016	0	0	10.324173	14.708499	0	69.610504	51.958797	0	0	0	13.566921	10.271297	0.85245395	0.43899965	0.071969926	0.14754604	0.56100035	0.075576104	282.35382	145.40752	23.838217	48.870888	185.81717	25.032671	1.607	-1.608	1.607	-1.608	0.16116989	0.24129353	0.85245395	0.43899965	0.071969926	0.14754604	0.56100035	0.075576104	282.35382	145.40752	23.838217	48.870888	185.81717	25.032671	0.16116989	0.24129353	17.415638	6.0205517	2.6441207	16.191078	5.578732	2.4442582	3.7635703	60.703377	37.856625	9.4044762	2	0	0	1	20	13.566921	0	0	0	256.25299	17.212255	13.566921	4.2417998	25.385227	7.7454643	47.799404	0	13.232388	3.185575	0	17.643185	150.94725	99.978043	9.3263798	34.862103	25.385227	13.232388	16.122873	0	168.59042	7.7454643	99.978043	46.529999	0.68442595	331.2247	485.78522	3.9170001	2.3830218	-177.48096	-1513.4409	-162.30527	-9.4647703	9.4647703	1.12633	80.536537	18.392941	-3.2529244	43.559849	0.074482732	-1.8511415	0.16831814	8.7642784	0.156149	9.5766668	46.812775	2.2571852	-178.04141	-1490.2271	-114.36971	-9.7455702	9.7455702	0.75964999	0.3421751	4851.7378	3.8199995	2.3446171	-167.57634	-1491.6033	-150.97127	-9.5959101	9.5959101	0.98683	561.67444	438.89914	122.77533	479.23337	82.441078	705.31091	197.42273	316.12381	507.88815	0.78141195	0.21858805	0.85322267	0.14677733	1.255729	0.3514896	368.83783	0.95644444	0.1736839	3.2849183	1.7023607	1.3690028	347.625
0	Clc1cccc(Cl)c1C=C(C#N)c1scc([nH0]1)c1ccccc1	95.5	12	0.5	1	6	3.3570981	8.7478657	1247	34	17	33	54.187077	1.6420326	10	4	0.11428571	17	35	1	5	0.14285715	16	1	14.160461	9.7735023	8.3949194	5.2707257	0	357.26401	23	0	18	2	0	0	2	0	0	1	25	16.233841	11.819627	11.185872	7.5993195	0	0.45137304	5.643856	118	1.5444829	1.1673779	-1.1673779	0.15405525	0.22129682	19.923645	51.561951	20.299505	19.760618	0	0	0	38.973251	146.92429	0	17.742489	0	5.6825762	0	0.98229003	0.65236294	0.017709995	0.017709995	0.34763706	0	315.18573	209.3226	5.6825762	5.6825762	111.54572	0	1.168	-1.169	1.168	-1.169	0.15410958	0.22070146	0.98229003	0.65236294	0.017709995	0.017709995	0.34763706	0	315.18573	209.3226	5.6825762	5.6825762	111.54572	0	0.15410958	0.22070146	17.811199	8.3927336	4.3456788	14.252959	6.6434302	3.4116278	4.1168928	47.80793	16.03207	9.8579683	2	0	0	0	19	23.425066	0	0	0	274.95013	15.375164	0	6.2336841	0	16.78553	0	47.661102	4.115149	0	0	173.09059	17.643185	109.57497	9.8176003	0	47.844887	0	20.716896	16.12911	156.96149	17.643185	109.57497	36.68	0.83187765	320.86832	429.46698	5.664	1.3067242	-164.57233	-1043.5078	129.81906	-8.7894402	8.7894402	-0.98128003	57.706512	5.2024665	-0.56492376	41.497833	0.001241098	-1.459288	0.47335339	4.6721854	0.16414461	5.8594322	42.062756	2.1843703	-164.41801	-1037.3237	116.42977	-8.8893204	8.8893204	-1.0700901	0.091690183	5817.9634	4.0354395	2.5504205	-148.61769	-1018.3043	136.12495	-9.1217499	9.1217499	-1.34771	581.08075	250.24503	330.83572	576.87897	4.2017846	292.28619	386.74695	80.590691	94.460762	0.4306545	0.56934553	0.992769	0.007230982	0.50300443	0.66556489	344.47888	1.1041043	0.051370643	4.1979866	1.5954151	0.95147753	323.57812
0	O=C1C(COC(=O)c2ccccc2)C2CCC1(C)C2(C)C	96	10	0.5	1	5	3.1661377	8.4732924	937	37	6	43	55.408352	1.2885664	22	7	0.15555556	6	45	2	7	0.15555556	37	0	12.887517	11.662772	7.6424646	6.7414174	0	286.371	21	0	18	0	0	0	0	3	0	0	23	15.250712	12.543606	9.8768454	7.8138967	0	0.48250595	5.523562	118	1.5906844	1.4482653	-1.4482653	0.20288272	0.21454868	66.189331	44.808994	8.458519	0	0	14.708499	0	41.912434	93.007744	0	0	0	27.133842	2.503756	0.85154784	0.5508706	0.099214278	0.14845218	0.44912943	0.049237899	254.37703	164.55777	29.637598	44.346096	134.16534	14.708499	1.45	-1.448	1.45	-1.448	0.20275863	0.214779	0.85154784	0.5508706	0.099214278	0.14845218	0.44912943	0.049237899	254.37703	164.55777	29.637598	44.346096	134.16534	14.708499	0.20275863	0.214779	15.879017	5.5709877	2.3964498	12.858867	4.4605303	1.9021074	2.731303	48.755447	27.882553	8.1718197	2	0	0	0	16	27.133842	0	0	0	227.56891	25.670774	0	3.4848001	0	13.433075	34.862103	20.926258	35.869385	0	0	88.215919	37.736813	99.978043	7.9833498	58.724319	0	8.8215923	3.185575	0	125.95274	34.359333	99.978043	43.369999	0.70318758	298.72311	407.24695	3.3139999	1.035199	-154.75378	-1108.0205	-96.200378	-9.8783503	9.8783503	-0.26519999	316.78467	202.47249	0.51150626	70.960976	0.54349458	-2.6711445	1.8962672	34.756191	0.17286411	6.4181395	70.396896	2.478106	-155.03409	-1083.704	4.9448199	-6.7106199	6.7106199	-2.96137	0.43411314	3785.208	3.6356359	1.1261554	-145.39874	-1088.4552	-100.66067	-9.9366102	9.9366102	-0.37832001	518.42633	328.35727	190.06903	465.26346	53.162861	476.11804	275.21994	138.28825	200.8981	0.63337308	0.36662689	0.89745337	0.10254661	0.91839099	0.53087574	316.90894	0.98093253	0.12309075	3.5818357	1.418717	1.2566617	291.9375
0	BrCC(O)C1OC(=O)C(OC)=C1OC	96	7	0.42857143	0.75	4	2.5342555	7.3422561	288	21	0	25	42.433018	1.6973207	11	7	0.28	0	25	2	7	0.28	23	0	9.4059753	5.3618073	5.0458813	1.5302567	1	267.07498	14	1	8	0	0	0	0	5	0	0	14	10.715178	5.5938582	6.6505957	1.7415817	0	0.59167278	4.8073549	66	2.7047944	1.7184404	-1.7184404	0.18620165	0.22577232	67.271065	39.028015	13.363448	8.458519	10.324173	0	14.708499	0	43.624847	0	0	0	16.070677	12.775052	0.76120305	0.32120022	0.12784851	0.23879698	0.67879975	0.11094847	171.7459	72.470581	28.84573	53.878403	153.15372	25.032671	1.719	-1.719	1.719	-1.719	0.18615474	0.22571263	0.76120305	0.32120022	0.12784851	0.23879698	0.67879975	0.11094847	171.7459	72.470581	28.84573	53.878403	153.15372	25.032671	0.18615474	0.22571263	12.071428	5.1855955	2.3431952	12.677973	5.467711	2.4781294	4.9513922	28.474724	20.021276	5.1817608	2	0	0	1	6	13.566921	0	0	0	147.71091	39.136806	13.566921	0.17200001	25.385227	7.7454643	69.799179	18.737934	0	81.254593	0	0	0	45.954094	5.0724802	56.861881	25.385227	0	23.424154	0	0	26.483398	116.72183	64.989998	1.0264043	225.6243	260.20447	0.48074001	3.1681077	-135.73714	-700.3739	-167.71577	-9.6033802	9.6033802	-0.60987002	40.597794	15.511299	8.7072001	20.443758	0.02853797	-4.6995549	0.48338395	1.0078239	0.28777546	3.1229899	11.736559	2.3411255	-136.03725	-693.10461	-182.06491	-9.7015896	9.7015896	-0.73465002	0.5571146	2316.1472	2.9448724	3.1125438	-127.42027	-689.86267	-167.95609	-9.7478504	9.7478504	-0.66109002	417.63016	257.94962	159.68053	312.49124	105.13891	443.41541	274.49081	98.269112	168.92461	0.61765087	0.3823491	0.74824876	0.25175124	1.0617418	0.65725815	236.8067	1.3792301	0.17877206	2.2801692	1.6144501	0.9640885	193.64062
0	O=[N+]([O-])C1=CN(Cc2ccccc2)C(=O)C=C1	96	9	0.44444445	0.80000001	5	2.9784887	7.8725867	536	23	6	27	45.388245	1.6810461	10	3	0.10714286	6	28	4	3	0.10714286	18	0	8.9450808	6.8259091	5.0545087	3.4635956	0	230.22299	17	0	12	0	0	0	2	3	0	0	18	12.250712	8.0960121	8.1647034	4.9494896	0	0.54234898	5.1699252	84	1.8505344	1.4148134	-1.4148134	0.20304391	0.21523388	24.509808	76.620132	0	0	0	19.649082	0	2.2085397	61.274521	0	0	0	47.497971	0	0.71027339	0.47886178	0.2049446	0.28972659	0.52113825	0.084782004	164.61301	110.98103	47.497971	67.147049	120.77902	19.649082	1.413	-1.415	1.413	-1.415	0.20311394	0.2155477	0.71027339	0.47886178	0.2049446	0.28972659	0.52113825	0.084782004	164.61301	110.98103	47.497971	67.147049	120.77902	19.649082	0.20311394	0.2155477	13.432098	6.25	3.7288942	8.86654	4.0066886	2.334909	2.0897334	32.393929	15.12607	6.1961551	1	0	0	0	11	13.566921	0	0	0	157.49504	53.580132	0	1.9694999	0	15.468714	23.862217	50.935009	3.185575	2.7567475	0	140.71664	0	18.439579	6.1414399	30.947832	3.1243138	50.935009	5.9423227	0	159.15622	5.2587838	0	66.129997	0.78647065	231.76006	292.72928	1.932	3.5358374	-132.03854	-748.35022	24.10294	-9.7180796	9.7180796	-1.0583301	44.274052	6.113174	-2.5110137	33.591496	0.004167058	-6.0316801	0.94854671	3.0962343	0.1651309	0.52043462	36.102509	3.7938333	-132.32071	-744.05121	34.092468	-9.72223	9.72223	-1.16834	0.67307371	2215.7996	3.1023507	3.8358636	-120.45518	-728.4834	0.99190003	-9.7016296	9.7016296	-1.18958	425.36252	240.50423	184.85831	303.34869	122.01383	339.83246	261.57449	55.645916	78.257965	0.56541002	0.43459001	0.7131533	0.2868467	0.79892433	0.61494488	240.66719	1.1046838	0.15612669	2.679105	1.5626092	1.0585914	208.40625
0	Clc1ccc(cc1)C(=O)C=Cc1ccccc1	96	11	0.45454547	0.83333331	6	3.2024477	7.834065	592	21	12	28	37.94883	1.3553154	11	3	0.10344828	12	29	2	4	0.13793103	15	0	9.8929949	8.350853	5.6638055	4.8927345	1	242.70499	17	0	15	1	0	0	0	1	0	0	18	12.087576	10.087576	8.2540197	7.0993195	0	0.54234898	5.1699252	82	1.6512806	0.93835449	-0.93835449	0.19830342	0.30615383	6.7282863	46.919247	0	8.458519	0	0	0	63.483059	103.11137	0	0	0	13.566921	0	0.94400024	0.74364668	0.055999778	0.055999778	0.25635332	0	228.70049	180.16135	13.566921	13.566921	62.106052	0	0.93900001	-0.94099998	0.93900001	-0.94099998	0.19808307	0.30499467	0.94400024	0.74364668	0.055999778	0.055999778	0.25635332	0	228.70049	180.16135	13.566921	13.566921	62.106052	0	0.19808307	0.30499467	13.432098	6.8052931	4.3017831	9.7277546	4.8196139	2.992522	2.7578838	36.716724	13.403277	7.1743608	1	0	0	0	15	13.566921	0	0	0	212.41222	8.458519	0	4.2624002	0	5.6876111	0	0	30.233366	0	0	179.93245	17.643185	39.148643	7.1598501	23.862217	0	0	6.37115	3.5006065	176.43184	23.330795	39.148643	17.07	0.73913306	242.2674	328.36441	4.6570001	2.11888	-119.87488	-670.88489	31.280069	-9.3782196	9.3782196	-0.64607	54.409748	6.1804962	0.74332976	36.519226	0.079990081	-2.3151765	0.71755069	2.7239542	0.10455968	8.1885309	35.775898	2.224457	-119.1703	-663.84875	27.052919	-9.3003502	9.3003502	-0.71389002	0.45723709	3647.5571	3.8766956	2.0568023	-110.81081	-657.02795	29.424549	-9.4679499	9.4679499	-0.67870998	471.979	221.90785	250.07114	454.77408	17.204908	208.37148	235.31694	28.163279	26.945459	0.47016469	0.52983528	0.96354729	0.036452699	0.44148466	0.49857503	265.10562	1.0200367	0.084290862	3.4840059	1.2595321	1.0115076	237.9375
0	O=[N+]([O-])c1ccccc1NC(=O)c1ccccc1	96	9	0.44444445	0.80000001	5	3.0234296	8.0442839	626	25	12	28	46.526054	1.6616447	10	4	0.13793103	12	29	2	4	0.13793103	15	0	9.3681107	7.1961522	5.2809134	3.9880338	0	242.23399	18	0	13	0	0	0	2	3	0	0	19	12.957819	8.6733618	8.6815405	5.7996597	0	0.52150291	5.2479277	88	1.8642393	1.5294362	-1.5294362	0.19235483	0.20710671	14.463444	42.416508	6.6995511	8.6190128	0	19.649082	0	36.764713	61.274521	0	0	0	47.497971	0.13689101	0.71672505	0.61330861	0.20054951	0.28327495	0.38669142	0.082725421	170.23775	145.67409	47.634861	67.283943	91.847595	19.649082	1.531	-1.528	1.531	-1.528	0.19203135	0.20746073	0.71672505	0.61330861	0.20054951	0.28327495	0.38669142	0.082725421	170.23775	145.67409	47.634861	67.283943	91.847595	19.649082	0.19203135	0.20746073	14.409972	6.9632001	3.9958377	9.586792	4.5096192	2.5365577	2.4018211	34.153931	13.80607	6.6665463	1	0	0	1	11	13.566921	0	0	5.6825762	148.51303	60.279682	0	2.8471	0	30.35515	0	50.935009	27.047791	0	0	158.78867	0	5.513495	6.7491598	30.947832	0	50.935009	3.185575	23.524246	158.78867	5.2587838	0	74.919998	0.78230602	237.52168	309.64099	2.7920001	2.1129508	-137.60268	-795.4812	22.145411	-9.4304104	9.4304104	-1.11746	61.576908	7.6205955	-2.2766054	44.319714	0.029391639	-5.691102	1.980197	3.8553662	2.2667036	3.7716439	46.596317	1.8746976	-137.86453	-788.78351	35.666698	-9.4100199	9.4100199	-0.73881	0.71891057	2629.9487	3.2950051	1.9805059	-125.58904	-777.7832	6.7811799	-9.2511597	9.2511597	-1.16974	444.22723	221.88753	222.33969	339.31079	104.91644	339.70981	339.73505	0.45216519	0.025245812	0.49949107	0.50050896	0.76382256	0.23617743	0.7647208	0.76477766	247.9584	1.0916051	0.027027884	3.3309031	1.546158	0.54760575	221.90625
0	O(C)c1ccc2c([nH0](C)c3CCCCc32)c1	96	8	0.5	1	4	2.6969433	7.7146044	397	27	9	33	43.675167	1.3234899	17	3	0.085714288	10	35	0	3	0.085714288	25	0	9.9159403	9.0604782	5.9519401	4.4451408	0	215.29599	16	0	14	0	0	0	1	1	0	0	18	11.120955	9.8364992	7.8088617	5.4494896	0	0.58587331	5.1699252	88	1.7778239	0.93519342	-0.93519342	0.083190151	0.37195033	104.06368	40.750385	0	0	0	0	0	73.778503	0	0	0	0	0	2.503756	0.98867571	0.34501821	0.011324277	0.011324277	0.65498179	0	218.59258	76.282257	2.503756	2.503756	144.81407	0	0.93599999	-0.93599999	0.93599999	-0.93599999	0.083333336	0.37179488	0.98867571	0.34501821	0.011324277	0.011324277	0.65498179	0	218.59258	76.282257	2.503756	2.503756	144.81407	0	0.083333336	0.37179488	11.111111	4.3491125	1.7645429	8.6806393	3.3370187	1.3356347	1.8104661	37.87748	22.480518	6.5615611	0	0	0	0	11	0	0	0	0	184.63443	24.361378	0	3.42484	10.999887	1.8990928	0	0	5.9423227	73.120682	0	57.646656	37.736813	38.140617	6.6394	0	12.898981	0	11.185751	4.7171016	128.40317	0	68.281059	14.16	0.67454159	221.09633	319.1738	3.6670001	1.123203	-110.71835	-705.61298	1.65537	-7.8359599	7.8359599	0.32148001	35.563408	10.207547	-0.34546548	28.419847	0.011152287	-1.4558085	-0.17292054	3.1407886	0.0271734	-6.0430059	28.765312	0.73742324	-111.01866	-700.72089	-10.92013	-8.0368299	8.0368299	0.088830002	0.35943907	2044.7261	3.0817654	1.0997968	-103.06351	-691.82391	-14.97157	-7.9298902	7.9298902	0.22069	444.86566	360.82089	84.044792	434.73166	10.134026	337.72833	78.665924	276.77609	259.06241	0.81107825	0.18892173	0.97722006	0.022779968	0.75916928	0.17683074	255.25548	0.92284131	0.032677907	3.1546431	1.7344861	0.57026583	233.29688
0	[O-][nH0+]1o[nH0]c2cc(C)ccc12	96	6	0.5	1	3	2.2438273	6.6153874	141	14	9	17	30.325609	1.7838594	6	1	0.055555556	10	18	0	1	0.055555556	8	0	5.9429746	4.2320509	3.23297	2.2380338	0	150.13699	11	0	7	0	0	0	2	2	0	0	12	7.8449349	4.8533711	5.2708569	3.0436769	0	0.71860999	4.5849624	58	2.0396166	0.78769308	-0.78769308	0.31450388	0.36323988	23.681419	12.796158	0	0	13.399102	0	0	45.466026	16.282938	0	0	0	26.266487	0	0.71234334	0.63829207	0.19048576	0.28765666	0.36170796	0.097170897	98.22654	88.01545	26.266487	39.665588	49.876678	13.399102	0.78899997	-0.787	0.78899997	-0.787	0.31432194	0.36340535	0.71234334	0.63829207	0.19048576	0.28765666	0.36170796	0.097170897	98.22654	88.01545	26.266487	39.665588	49.876678	13.399102	0.31432194	0.36340535	7.6388888	2.8027682	1.322314	5.1155586	1.7915505	0.81024778	0.83316195	20.124758	8.773242	3.9397583	2	0	0	0	5	27.850786	0	0	0	79.042473	26.7281	0	0.76962	6.8576536	19.596598	0	26.836138	3.185575	9.9608955	0	57.217827	0	33.326015	3.7706001	16.81855	19.596598	26.836138	3.185575	4.2882738	52.929554	0	33.326015	51.490002	0.82898486	137.89214	181.10945	1.627	4.8429818	-87.884941	-399.56387	111.10568	-9.0110903	9.0110903	-1.49868	24.916267	10.584194	-1.8696806	12.570791	0.0000494	-8.91185	-0.81098229	2.6629236	0.074743532	-0.090708099	14.440472	4.2997622	-88.15332	-399.53198	76.943176	-9.0529404	9.0529404	-1.63527	1.6511565	785.85181	2.2878444	4.2898989	-79.261192	-384.38165	81.737473	-9.0158997	9.0158997	-1.5506999	312.55664	162.98564	149.57098	225.39851	87.158112	128.59567	117.71237	13.414648	10.8833	0.52145952	0.47854045	0.72114456	0.27885544	0.41143158	0.37661132	156.48967	1.1156121	0.019462081	2.1944511	1.3229231	0.30614033	134.57812
0	N#CCc1ccc(cc1)CC#N	96	9	0.44444445	0.80000001	5	2.8314564	6.8046589	224	13	6	20	27.21928	1.3609641	8	4	0.2	6	20	0	4	0.2	12	2	6.618042	5.7236147	3.6827943	3.2355807	0	156.188	12	0	10	0	0	0	2	0	0	0	12	8.8115549	6.8115549	5.8637033	4.4494896	0	0.65002245	4.5849624	52	2.1420057	0.6889227	-0.6889227	0.097520441	0.28482902	17.061544	75.063179	0	0	0	0	0	4.4170794	49.019615	0	35.484978	0	0	0	1	0.49115404	0	0	0.50884593	0	181.0464	88.921677	0	0	92.124725	0	0.69	-0.68800002	0.69	-0.68800002	0.09710145	0.28488371	1	0.49115404	0	0	0.50884593	0	181.0464	88.921677	0	0	92.124725	0	0.09710145	0.28488371	10.083333	5.6122451	3.515625	6.1095166	3.2234061	1.9348921	1.641121	25.134344	10.065656	4.8887134	2	0	0	0	10	35.484978	0	0	0	139.86707	0	0	1.8187079	0	0	0	95.322205	6.37115	37.736813	0	70.572739	0	0	4.5075998	0	62.118713	0	39.574642	0	108.30955	0	0	47.580002	0.68327147	181.0464	228.5885	1.402	0.11266765	-78.185905	-377.62067	71.698067	-9.99405	9.99405	-0.29543	20.74024	0.68114471	-0.029758798	17.126219	0.005047577	-1.3211497	-0.058122884	2.0194092	0.038473651	0.96654212	17.155979	0.097462811	-78.235008	-376.35303	74.268082	-9.9153204	9.9153204	-0.51444	0.017976211	1350.5421	2.9405613	0.12932131	-70.707939	-366.19348	81.262306	-10.21083	10.21083	-0.52803999	367.60721	209.31329	158.2939	367.60721	0	144.42618	108.9062	51.019398	35.519974	0.56939393	0.4306061	1	0	0.39288178	0.29625699	193.371	0.91639453	0.097451486	2.5615361	1.1728654	0.79964036	170.4375
0	Clc1cccc(OC(=O)C2=C(OC(=O)C=C2C)C)c1	96.199997	10	0.5	1	5	3.0922253	8.1966944	720	28	6	30	47.850002	1.595	11	5	0.16129032	6	31	4	5	0.16129032	21	0	11.153638	8.3867512	5.9404092	4.1487174	0	278.69098	19	0	14	1	0	0	0	4	0	0	20	13.991199	9.5769854	8.9692345	5.6041903	0	0.5023343	5.321928	96	1.9007733	1.3836871	-1.3836871	0.21769144	0.20110267	42.366966	40.452507	0	0	0	14.708499	14.708499	76.468605	41.836849	0	0	0	32.141354	0	0.76565564	0.57273084	0.12235782	0.23434438	0.42726919	0.11198656	201.12494	150.44681	32.141354	61.558353	112.23647	29.416998	1.385	-1.3839999	1.385	-1.3839999	0.21732852	0.20086706	0.76565564	0.57273084	0.12235782	0.23434438	0.42726919	0.11198656	201.12494	150.44681	32.141354	61.558353	112.23647	29.416998	0.21732852	0.20086706	15.39	6.6352043	3.9861591	11.670149	4.9476457	2.9334927	3.0389349	37.362724	18.193277	7.1516094	2	0	0	0	11	27.133842	0	0	0	176.37814	51.341549	0	3.0488	10.999887	15.490929	58.724319	0	0	11.614578	0	91.71653	0	111.04411	6.9976001	58.724319	10.999887	0	16.858006	3.5006065	88.215919	15.490929	105.80067	52.599998	0.82394391	262.68329	338.24023	3.3169999	3.4427271	-156.02672	-905.74536	-103.9203	-9.7203197	9.7203197	-0.91746002	57.226582	16.62302	-1.7398953	30.34831	0.043038819	-4.1548705	-0.002986445	2.7800612	0.27340299	7.4351387	32.088207	3.158246	-155.5845	-895.94183	-118.02205	-9.7319803	9.7319803	-1.05239	0.70843548	3802.3821	3.6937408	3.2462006	-143.91901	-888.92883	-117.25549	-9.5953999	9.5953999	-0.96087003	479.02917	232.76591	246.26328	382.1232	96.905991	322.38077	340.82837	13.497367	18.44759	0.48591176	0.51408827	0.79770339	0.20229663	0.67298776	0.71149814	279.84283	1.135053	0.05005255	3.0899005	1.7872599	0.69128573	245.53125
0	OC1CCCCC=Cc2ccccc21	96.5	6	0.33333334	0.5	4	2.4435632	7.347785	279	21	6	30	35.101002	1.1700333	16	1	0.032258064	6	31	1	1	0.032258064	24	0	8.3170929	7.8698792	5.3127294	5.0545306	0	188.26999	14	0	13	0	0	0	0	1	0	0	15	9.8031187	8.8031187	6.8770099	6.2996597	0	0.61744827	4.9068904	68	1.9889975	0.94964701	-0.94964701	0.22137807	0.40769178	34.123089	34.76263	0	0	10.324173	0	0	30.521019	82.230736	0	0	0	0	7.7675405	0.90941876	0.60341352	0.038890362	0.090581216	0.39658645	0.051690854	181.63748	120.51929	7.7675405	18.091713	79.209892	10.324173	0.94999999	-0.949	0.94999999	-0.949	0.22105263	0.40779769	0.90941876	0.60341352	0.038890362	0.090581216	0.39658645	0.051690854	181.63748	120.51929	7.7675405	18.091713	79.209892	10.324173	0.22105263	0.40779769	10.515555	5.1855955	2.75	8.2391958	3.9796519	2.0771027	2.3420808	34.350689	17.491312	5.8880506	1	0	0	1	13	0	0	0	0	170.96054	0	13.566921	3.4026999	25.385227	0	0	0	6.37115	0	0	88.215919	99.585457	0	5.9014802	0	25.385227	0	12.839799	0	163.68954	17.643185	0	20.23	0.65235931	199.72919	288.59863	3.381	1.9283863	-95.604706	-592.41626	-13.56164	-9.1947403	9.1947403	0.46520999	55.189487	6.9116201	0.61820406	30.795277	0.88561779	-0.99048084	0.19836716	4.5577712	0.052536238	11.840833	30.177073	1.2705613	-95.83503	-586.37939	-1.62284	-9.1992197	9.1992197	0.17894	0.35207346	1250.3463	2.5770605	1.8318204	-90.185883	-582.53577	-3.92506	-9.3171797	9.3171797	0.35036999	388.32248	261.24307	127.0794	348.23239	40.090069	248.18091	120.59835	134.16367	127.58257	0.67274773	0.32725224	0.89676088	0.10323912	0.63911039	0.31056237	224.39816	0.9258706	0.16898079	2.2619164	1.6566157	0.92981213	203.34375
0	O=C1Cc2ccc3ccccc3c21	96.5	6	0.5	1	3	2.374434	7.1166344	220	19	10	21	25.219116	1.2009103	8	0	0	11	23	1	0	0	11	0	7.0794568	6.6712084	4.3992648	4.1951408	0	168.19499	13	0	12	0	0	0	0	1	0	0	15	8.8364992	7.8364987	6.3601732	5.7828231	0	0.67461002	4.9068904	74	1.7895632	0.68515265	-0.68515265	0.24564372	0.42571691	19.440624	25.592316	0	8.458519	0	0	0	6.6256189	73.529427	0	0	0	13.566921	0	0.9078418	0.63664007	0.092158176	0.092158176	0.36335993	0	133.6465	93.721962	13.566921	13.566921	53.491459	0	0.68300003	-0.685	0.68300003	-0.685	0.24597365	0.42627737	0.9078418	0.63664007	0.092158176	0.092158176	0.36335993	0	133.6465	93.721962	13.566921	13.566921	53.491459	0	0.24597365	0.42627737	8.3199997	3	1.171875	5.4801068	1.8986447	0.71662498	0.8003673	27.256344	9.7036562	5.1576471	1	0	0	0	11	13.566921	0	0	0	119.49362	8.458519	0	2.5785699	0	5.6876111	0	0	30.233366	18.868406	0	111.00504	0	0	5.1982498	23.862217	0	0	6.37115	5.1459289	124.72751	5.6876111	0	17.07	0.7095989	147.21342	237.02827	2.7590001	3.0614829	-85.176857	-443.93729	56.940239	-8.8800402	8.8800402	-0.93224001	47.090054	18.859123	0.055392206	27.087715	0.0000462	-2.0081933	-2.9030192	4.3477583	0.015962053	-0.30156973	27.032324	2.8957055	-85.309784	-442.86905	32.574059	-8.7756701	8.7756701	-0.95043999	0.54880846	1004.3417	2.4436231	2.7806165	-79.639099	-433.97406	40.21051	-8.95854	8.95854	-0.99646002	356.02002	195.16878	160.85126	322.9751	33.044918	133.30028	110.18311	34.317516	23.117161	0.54819608	0.45180395	0.9071824	0.092817582	0.3744179	0.3094857	184.62428	0.96768069	0.013690897	2.3579271	1.6280432	0.27589661	173.8125
0	Brc1ccc(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1	96.5	8	0.5	1	4	2.8707612	8.5380926	850	30	16	36	53.272186	1.4797829	15	6	0.15789473	16	38	0	6	0.15789473	22	0	13.346474	10.118802	7.4475102	5.4254265	0	347.20801	21	1	17	0	0	0	0	3	0	0	23	14.982763	11.568549	10.041714	7.2540202	0	0.48250595	5.523562	112	1.7806312	1.5472431	-1.5472431	0.14045961	0.29975501	30.053064	42.581608	33.834076	0	10.324173	0	0	123.27969	43.624847	0	0	0	0	12.775052	0.92208648	0.60605818	0.043090176	0.077913553	0.39394182	0.034823373	273.37329	179.67958	12.775052	23.099226	116.79292	10.324173	1.546	-1.5470001	1.546	-1.5470001	0.14036222	0.29993537	0.92208648	0.60605818	0.043090176	0.077913553	0.39394182	0.034823373	273.37329	179.67958	12.775052	23.099226	116.79292	10.324173	0.14036222	0.29993537	15.879017	6.6299357	3.5045972	12.857669	5.3078775	2.7813802	3.2498538	45.377895	21.520105	8.5872965	1	0	0	1	13	0	0	0	0	219.77049	47.30011	13.566921	5.21104	25.385227	0	0	0	24.980858	19.014692	4.4107962	126.5574	0	117.84955	8.4365797	19.014692	25.385227	0	34.635082	3.0551045	123.50229	0	112.60612	46.509998	0.85725188	296.4725	405.02448	3.908	1.9977432	-160.21526	-1052.5198	-10.58439	-8.7553701	8.7553701	-0.0118	24.282198	3.4351289	-4.5796952	16.691736	0.003703954	-5.3949556	0.38810569	2.9122982	0.12769409	0.85122633	21.271431	2.4527683	-160.37392	-1049.2352	-49.684158	-8.8579502	8.8579502	-0.19373	0.86175722	4622.5151	3.6487517	1.5701115	-150.80276	-1037.3051	-28.923861	-8.8794804	8.8794804	-0.10505	560.55127	300.77811	259.77313	521.24292	39.308323	465.00296	401.86902	41.00499	63.133942	0.53657562	0.46342441	0.92987561	0.07012441	0.82954586	0.71691757	331.88733	1.1757308	0.26410258	2.722156	2.3269231	1.3989408	295.3125
0	O=C1C(=Cc2ccccc2)CCc2cc(OC)cc(C)c21	96.5	12	0.5	1	6	3.239825	8.4775343	936	34	12	39	48.361412	1.2400362	18	4	0.097560972	12	41	2	5	0.12195122	27	0	12.349512	11.533015	7.166338	6.3498411	1	278.35098	21	0	19	0	0	0	0	2	0	0	23	14.819627	13.112519	10.185872	8.4931669	0	0.48250595	5.523562	110	1.6065536	1.2087463	-1.2087463	0.1569728	0.28781447	59.272438	55.377766	0	8.458519	0	0	0	79.540634	61.274521	0	0	0	13.566921	2.503756	0.94260359	0.56031746	0.05739639	0.05739639	0.43968257	0	263.92389	156.88583	16.070677	16.070677	123.10873	0	1.212	-1.211	1.212	-1.211	0.15676567	0.28736582	0.94260359	0.56031746	0.05739639	0.05739639	0.43968257	0	263.92389	156.88583	16.070677	16.070677	123.10873	0	0.15676567	0.28736582	15.879017	7.0507812	3.5045972	11.409887	4.9752216	2.4385495	2.703177	47.046272	22.551725	8.4798822	1	0	0	0	17	13.566921	0	0	0	234.19452	19.420795	0	4.2160902	10.999887	5.6876111	0	0	36.604515	57.437847	0	123.50229	36.511589	38.569443	8.4801502	23.862217	10.999887	0	21.171303	0	161.23911	23.330795	68.709885	26.299999	0.68409312	279.99457	406.8905	4.303	3.8352952	-143.98012	-981.69147	-18.291071	-9.1291399	9.1291399	-0.40604001	70.935669	10.220108	0.16981854	51.631092	0.013489407	-3.2774611	1.6351135	4.435689	0.080131188	3.0001767	51.461273	3.5310142	-144.27106	-970.63715	-18.12413	-9.0527897	9.0527897	-0.42052999	0.75537974	4245.3193	3.9053395	3.5011797	-135.07481	-965.60101	-20.84823	-9.2218504	9.2218504	-0.47106999	531.11682	354.7529	176.36389	505.26611	25.850683	429.96051	213.57668	178.38901	216.38383	0.66793764	0.33206236	0.95132768	0.048672315	0.80954039	0.4021275	314.19577	0.96461248	0.058721419	3.8038502	1.7703241	0.92176813	288.5625
0	ClCc1cc(CCl)c(C)cc1C	96.5	6	0.5	1	3	2.4112027	6.875752	191	17	6	24	31.800268	1.3250113	12	4	0.16666667	6	24	0	4	0.16666667	18	0	8.8367014	6.5689139	4.9653749	3.3618073	1	203.112	12	0	10	2	0	0	0	0	0	0	12	9.1378279	7.1378284	5.6850705	4.2708569	0	0.65002245	4.5849624	56	2.5373919	0.57843292	-0.57843292	0.10785747	0.20812748	64.678902	8.5307722	0	0	0	0	0	46.329514	24.509808	59.163895	0	0	0	0	1	0.63973904	0	0	0.36026096	0	203.21289	130.00322	0	0	73.209671	0	0.57999998	-0.57800001	0.57999998	-0.57800001	0.10689655	0.20761245	1	0.63973904	0	0	0.36026096	0	203.21289	130.00322	0	0	73.209671	0	0.10689655	0.20761245	10.083333	4.296875	2.25	10.439736	4.4636922	2.3434997	3.8833141	29.961515	13.958484	5.5210567	0	0	0	0	12	0	0	0	0	194.67134	0	0	4.3138399	0	0	0	0	12.7423	0	0	35.286369	0	183.31619	5.5440001	0	0	0	12.7423	0	73.653244	0	144.94931	0	0.78573751	203.21289	258.49854	4.0240002	3.0472052	-95.13932	-476.9426	-21.41234	-9.3763504	9.3763504	-0.16011	27.63203	1.4936436	-0.042351402	22.10606	0.008574776	-1.035558	0.17454542	2.9972117	0.01977752	0.85199487	22.148411	3.9377921	-93.612343	-470.67914	-21.00049	-9.6882801	9.6882801	-0.72273999	0.5111562	1623.2169	2.8269653	2.8303795	-86.902527	-466.01236	-16.745371	-9.42733	9.42733	-0.26157001	399.66064	191.23096	208.42967	399.66064	0	110.91396	120.47235	17.198717	9.5583963	0.47848335	0.52151662	1	0	0.27752033	0.30143663	223.64934	1.042101	0.073217712	2.3400877	1.6864173	0.63319898	194.90625
0	Brc1cccc(c1)C(=O)c1ccc(OC)c(OC)c1	96.5	10	0.5	1	5	3.1046598	8.1972761	720	29	12	32	48.536037	1.5167512	13	6	0.18181819	12	33	1	6	0.18181819	20	0	12.230158	9.0414515	6.4702506	4.059401	0	321.16998	19	1	15	0	0	0	0	3	0	0	20	13.828063	10.413849	9.1513968	5.7659864	0	0.5023343	5.321928	94	1.9141618	1.3182448	-1.3182448	0.14659879	0.2619704	56.6646	55.45002	16.917038	8.458519	0	0	0	61.274521	68.134659	0	0	0	13.566921	5.0075121	0.93493474	0.51837897	0.065065287	0.065065287	0.48162103	0	266.89935	147.98361	18.574432	18.574432	137.49017	0	1.319	-1.317	1.319	-1.317	0.14632297	0.26195899	0.93493474	0.51837897	0.065065287	0.065065287	0.48162103	0	266.89935	147.98361	18.574432	18.574432	137.49017	0	0.14632297	0.26195899	15.39	7.1358023	3.7616327	12.824318	5.8818207	3.0743449	3.9700177	40.524307	20.291691	7.8295207	1	0	0	0	13	13.566921	0	0	0	232.27046	30.38307	0	3.7706001	21.999775	5.6876111	0	0	30.233366	70.767738	0	126.5574	0	56.440948	7.7844501	23.862217	21.999775	0	16.858006	3.0551045	123.50229	5.6876111	116.72183	35.529999	0.87127542	285.47379	368.62051	3.95474	4.0452685	-147.97653	-879.28143	-45.901711	-9.1989803	9.1989803	-0.64908999	77.062729	13.200098	2.4203026	46.434624	0.041429128	-5.6118956	1.7089635	3.2212179	0.14477652	12.456399	44.01432	3.7642612	-148.05798	-873.06293	-52.918468	-9.1032801	9.1032801	-0.66600001	0.86369836	4691.7358	3.8220758	3.6919041	-139.21442	-865.15027	-45.3293	-9.2790203	9.2790203	-0.68695003	524.86975	299.06714	225.80261	486.5451	38.32465	394.46954	297.38205	73.264519	97.087509	0.56979305	0.43020695	0.92698258	0.073017448	0.75155705	0.56658256	300.6293	1.1839687	0.051988456	3.5293331	1.673447	0.80472243	271.26562
0	Clc1ccc(cc1)c1occ(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccccc1	96.5	12	0.5	1	6	3.3102362	9.4698029	2064	49	23	44	69.56971	1.5811297	15	5	0.10638298	23	47	1	5	0.10638298	23	0	16.651886	12.660254	10.617052	7.1814094	0	422.888	29	0	23	1	0	0	0	4	0	1	32	20.43251	15.225404	13.9812	10.340901	0	0.38828552	6	156	1.5648216	2.4633965	-2.4633965	0.12833802	0.18927227	33.446632	59.715405	22.770269	2.2085397	16.917038	4.1846013	4.1846013	49.019615	134.13397	0	0	0	13.566921	34.520279	0.80416405	0.61718875	0.1283462	0.19583595	0.38281128	0.067489751	301.29443	231.2408	48.0872	73.373444	143.42709	25.286242	2.4649999	-2.4619999	2.4649999	-2.4619999	0.12819472	0.18927701	0.80416405	0.61718875	0.1283462	0.19583595	0.38281128	0.067489751	301.29443	231.2408	48.0872	73.373444	143.42709	25.286242	0.12819472	0.18927701	22.203125	9.6465025	4.7689595	17.075039	7.3442383	3.6039088	4.3242469	58.769894	26.168104	11.53438	3	0	0	0	22	45.583443	0	0	0	292.47391	25.933594	0	5.6901002	0	53.859299	6.8792672	0	30.233366	12.608814	0	279.04602	0	39.148643	11.12623	81.541252	0	3.1014678	6.37115	12.135002	266.91101	5.6876111	46.027912	64.349998	0.80989665	374.66788	522.15057	5.5349998	5.4278684	-216.68871	-1643.4656	-3.1884301	-9.6007004	9.6007004	-0.77446997	64.908485	8.7013102	-4.6931062	44.32193	0.073147073	-14.187984	-0.21344164	4.0949078	0.57513869	7.9306355	49.015038	7.0374012	-217.47253	-1621.821	102.85132	-9.7310696	9.7310696	-1.3297499	1.9560921	7478.4014	4.2052488	5.6032982	-200.76567	-1604.5049	-13.29693	-9.4214697	9.4214697	-0.67194998	648.3288	327.91281	320.41599	578.21753	70.111282	808.30511	788.8642	7.4968185	19.440907	0.50578165	0.49421835	0.89185846	0.10814155	1.2467518	1.2167655	403.34433	1.1275604	0.1110049	3.4943559	2.5304532	1.1642284	375.04688
0	O=C1C2CCC1C1OC2C=C1	96.5	4	0.25	0.33333334	3	1.8606181	6.6571555	124	17	0	21	28.490061	1.3566695	10	0	0	0	23	2	0	0	21	0	6.1948118	5.378315	4.236042	3.5605135	0	150.177	11	0	9	0	0	0	0	2	0	0	13	7.4222851	5.7151785	5.3601732	3.9663265	0	0.75070029	4.7004399	66	1.9781598	0.85361022	-0.85361022	0.16984792	0.42637053	25.592316	26.871401	8.458519	0	0	0	0	17.402626	24.509808	0	0	0	13.566921	2.503756	0.8648448	0.48764089	0.1351552	0.1351552	0.51235908	0	102.83467	57.983112	16.070677	16.070677	60.922237	0	0.85500002	-0.85299999	0.85500002	-0.85299999	0.16959064	0.4267292	0.8648448	0.48764089	0.1351552	0.1351552	0.51235908	0	102.83467	57.983112	16.070677	16.070677	60.922237	0	0.16959064	0.4267292	6.5088758	2.0250001	0.71111113	5.5050058	1.681113	0.58059776	0.84132153	24.111931	13.80607	4.0115499	2	0	0	0	8	16.070677	0	0	0	84.5681	8.458519	0	0.91890001	0	5.6876111	47.799404	0	8.8215923	0	0	35.286369	37.736813	0	3.9022	34.862103	0	8.8215923	12.937299	0	73.023178	5.6876111	0	26.299999	0.75843543	118.90535	198.00894	0.36700001	1.2557089	-83.399162	-437.07196	108.90234	-9.1189299	9.1189299	0.46250999	187.68739	131.49416	-0.71561927	36.937832	0.35145774	-3.3060303	-0.12285726	11.767042	0.13035057	7.7617364	37.553059	1.3406148	-83.643143	-435.05072	112.90142	-9.5633698	9.5633698	0.38115001	0.23959649	562.87518	1.9359955	1.0545586	-78.090309	-428.15775	95.219177	-9.08811	9.08811	0.34141001	314.36819	206.19133	108.17686	269.65244	44.715763	176.29359	92.274864	98.014465	84.018723	0.65589118	0.34410879	0.85775989	0.14224011	0.56078696	0.2935248	158.93021	1.0657938	0.28950974	1.7295511	1.2229424	0.93060416	140.90625
0	ClC1N2Oc3ccc[nH0]c3C2=C(C(=O)OC(C)CC)C(Cl)C1Cl	96.5	10	0.5	1	5	3.0262754	8.7953577	1065	42	6	38	70.70475	1.8606514	15	6	0.15000001	6	40	2	6	0.15000001	32	0	14.769411	9.248559	8.5616102	4.6033888	1	377.655	23	0	15	3	0	0	2	3	0	0	25	16.723249	10.02458	10.951596	5.4342871	0	0.45137304	5.643856	124	1.8586559	1.7297871	-1.7297871	0.16948038	0.17838044	50.869003	45.603035	20.615238	0	0	14.708499	0	51.958797	18.747677	88.745842	0	0	25.151855	2.503756	0.86715704	0.58672237	0.086720891	0.13284296	0.41327766	0.04612207	276.53958	187.10793	27.655613	42.364113	131.79578	14.708499	1.726	-1.729	1.726	-1.729	0.16975667	0.17871602	0.86715704	0.58672237	0.086720891	0.13284296	0.41327766	0.04612207	276.53958	187.10793	27.655613	42.364113	131.79578	14.708499	0.16975667	0.17871602	17.811199	7.0869246	3.1327875	17.781649	7.074615	3.127162	5.469492	47.547894	24.428104	8.962327	2	0	0	0	14	19.249496	0	0	0	244.00504	44.972237	0	3.5371001	11.218763	30.26964	55.079411	0	2.7567475	3.185575	0	55.257473	18.868406	189.34138	8.8392	34.862103	33.742939	0	31.403055	2.7567475	71.369133	7.7454643	184.09796	51.66	0.90448815	318.90372	417.53448	3.4630001	4.6433439	-200.36066	-1354.0648	-27.212429	-9.3701897	9.3701897	-1.21742	60.984436	27.449242	-1.2103705	28.553391	0.059008002	-2.9401338	-0.12142921	3.6789494	0.56216717	1.3652735	29.763762	6.0288086	-198.30339	-1338.9626	-56.195099	-9.4556704	9.4556704	-1.47128	0.8519398	4680.5029	3.5204537	4.3030319	-180.47829	-1324.0618	-50.40266	-9.3213196	9.3213196	-1.2280999	565.14856	287.11945	278.02908	527.51703	37.631516	495.56818	480.71228	9.0903864	14.855919	0.50804245	0.49195752	0.93341303	0.066586949	0.8768813	0.85059458	347.73672	1.217935	0.099707514	3.0066676	2.2634296	0.94940031	310.07812
0	O=C1N2CCCCC2Cc2ccccc12	96.5	7	0.42857143	0.75	4	2.553652	7.5372267	326	25	6	30	40.497643	1.3499215	15	0	0	6	32	1	0	0	25	0	8.7777472	7.9222851	5.749558	4.7474003	0	201.269	15	0	13	0	0	0	1	1	0	0	17	10.250712	8.6733618	7.3601732	5.7079082	0	0.61261392	5.0874629	82	1.7721223	0.98805362	-0.98805362	0.25817487	0.33904752	61.200684	21.326929	0	0	0	12.949531	0	49.268696	36.764713	0	0	0	13.566921	0	0.8640722	0.51056808	0.06954632	0.1359278	0.48943195	0.066381477	168.56102	99.600327	13.566921	26.516451	95.477142	12.949531	0.99000001	-0.98699999	0.99000001	-0.98699999	0.25757575	0.33941236	0.8640722	0.51056808	0.06954632	0.1359278	0.48943195	0.066381477	168.56102	99.600327	13.566921	26.516451	95.477142	12.949531	0.25757575	0.33941236	10.173011	4.1076388	1.7439446	8.0401917	3.1870768	1.3327539	1.7083141	34.783894	19.336105	6.0003128	1	0	0	0	12	13.566921	0	0	0	157.88409	12.949531	0	2.23737	0	8.3830976	3.9819686	18.439579	30.233366	18.868406	0	70.572739	56.605217	0	5.8821502	23.862217	3.1243138	0	10.353119	0	146.04636	23.698362	0	20.309999	0.69125706	195.07747	291.16376	2.4030001	3.8071151	-104.01349	-646.91132	-19.54726	-9.3212004	9.3212004	-0.12777001	35.132614	3.2551315	0.53451174	33.147984	0.050491471	-0.69175464	0.69070095	3.1403794	0.090022571	-5.152071	32.613472	3.3280613	-104.25288	-642.61584	-20.534081	-9.5903997	9.5903997	-0.37276	0.54795498	1530.288	2.7573895	3.4915824	-96.610466	-632.96173	-26.373449	-9.2168598	9.2168598	-0.30928001	401.07184	281.57559	119.49626	365.36523	35.706608	278.75983	117.94281	162.07932	160.81702	0.70205772	0.29794228	0.91097206	0.089027964	0.69503713	0.29406905	226.36575	0.96575314	0.062980436	2.7510316	1.4991711	0.69039625	208.40625
0	O=C1C(=Cc2ccccc2)C2CCC1(C)C2(C)C	97	8	0.5	1	4	2.8321443	8.0489445	561	32	6	38	43.495815	1.1446267	20	4	0.1	6	40	2	5	0.125	32	0	11.363914	10.955666	6.7813101	6.5771856	1	240.34599	18	0	17	0	0	0	0	1	0	0	20	12.966255	11.966255	8.4661617	7.8888116	0	0.53921634	5.321928	104	1.7488304	0.93268973	-0.93268973	0.17785549	0.31283686	59.715405	25.592316	0	8.458519	0	0	0	34.074608	117.51756	0	0	0	13.566921	0	0.94760299	0.63786376	0.052397043	0.052397043	0.36213621	0	245.3584	165.15909	13.566921	13.566921	93.766243	0	0.93699998	-0.93400002	0.93699998	-0.93400002	0.17716116	0.31263384	0.94760299	0.62933415	0.052397043	0.052397043	0.37066588	0	245.3584	162.95055	13.566921	13.566921	95.974777	0	0.17716116	0.31263384	13.005	4.25	1.7383431	10.214063	3.2866976	1.3289937	1.8650297	44.057861	22.82214	7.3691583	1	0	0	0	16	13.566921	0	0	0	221.31892	8.458519	0	4.0952001	0	5.6876111	23.862217	0	7.5963712	3.185575	0	88.215919	55.379993	99.978043	7.4038	23.862217	0	4.4107962	6.37115	0	125.95274	23.330795	99.978043	17.07	0.65834534	258.92532	365.07587	3.8199999	3.105063	-120.04504	-808.36389	76.812698	-9.1936502	9.1936502	-0.40253001	328.63901	216.68068	0.44614807	61.110176	0.24686247	-2.3681593	-5.3476329	45.392231	0.07628423	11.675008	60.440361	2.7285385	-120.43369	-843.17682	22.50564	-9.21661	9.21661	-0.46079001	0.57730097	2249.7991	3.0595207	1.7787532	-113.29343	-828.07477	65.6679	-8.901	8.901	-0.47909999	470.96603	291.25571	179.42873	440.93616	30.029896	272.90659	167.58643	111.82697	105.32016	0.61842185	0.38098016	0.93623769	0.063762337	0.57946128	0.35583547	286.91006	0.91446072	0.19208446	2.8465021	1.456407	1.2475489	262.82812
0	ClCc1ccc(OC)c(CCl)c1C	97	7	0.42857143	0.75	4	2.480453	7.1192713	236	20	6	25	37.857574	1.514303	12	5	0.2	6	25	0	5	0.2	19	0	9.2449493	6.5689139	5.0837302	2.8677905	1	219.11099	13	0	10	2	0	0	0	1	0	0	13	9.8449354	7.1378284	6.239912	3.7103434	0	0.6193822	4.7004399	60	2.6250269	0.78194994	-0.78194994	0.10278609	0.44452327	68.076416	40.79797	0	0	0	0	0	35.419662	12.254904	59.163895	0	0	0	2.503756	0.98852628	0.50107193	0.01147372	0.01147372	0.49892807	0	215.71284	109.34222	2.503756	2.503756	108.87439	0	0.78200001	-0.78100002	0.78200001	-0.78100002	0.10230179	0.4455826	0.98852628	0.50107193	0.01147372	0.01147372	0.49892807	0	215.71284	109.34222	2.503756	2.503756	108.87439	0	0.10230179	0.4455826	11.076923	5.0242214	2.2684309	11.436269	5.2018061	2.3541737	4.5760965	30.763515	15.874484	5.7534142	0	0	0	0	11	0	0	0	0	198.71278	10.962276	0	4.01402	10.999887	0	0	0	9.5567245	35.383869	0	35.286369	0	155.23361	5.7255001	0	10.999887	0	14.800153	0	73.653244	0	147.00717	9.2299995	0.81405509	218.2166	269.15991	3.6059999	3.2726204	-109.01193	-559.22974	-49.741631	-9.1431904	9.1431904	-0.063819997	40.474854	7.4705353	-0.005026508	27.534519	0.02060545	-2.1974664	0.58796257	3.8478727	0.026342714	1.0133568	27.539547	4.2937527	-107.55862	-552.39758	-47.716141	-9.2778902	9.2778902	-0.54263002	0.59825218	1814.2303	2.877492	3.0061145	-99.609673	-547.75464	-42.33189	-9.1958704	9.1958704	-0.16571	409.83389	230.52745	176.24969	408.59842	1.2354616	180.27248	137.65102	54.277756	42.621452	0.56248999	0.43005157	0.99698544	0.003014542	0.43986717	0.33587027	231.37943	1.0534974	0.066922896	2.407896	1.7582172	0.62290972	207.98438
0	O=C(C=Cc1oc(cc1)c1ccccc1OC)c1occc1	97	12	0.5	1	6	3.4451706	8.5899477	1190	29	16	36	49.75568	1.3821023	14	6	0.15789473	16	38	2	7	0.18421052	20	0	11.983846	10.350853	6.7686305	5.1040592	1	294.306	22	0	18	0	0	0	0	4	0	0	24	15.363597	12.242276	10.775188	7.357738	0	0.46637034	5.5849624	112	1.4191326	1.8362606	-1.8362606	0.12031873	0.25033942	27.206198	82.413422	21.182425	8.458519	8.458519	0	0	98.03923	24.509808	0	0	0	13.566921	7.5112681	0.89861995	0.49297768	0.072347544	0.10138007	0.50702232	0.029032527	261.8096	143.62723	21.07819	29.536709	147.71909	8.458519	1.839	-1.837	1.839	-1.837	0.12017401	0.25040826	0.89861995	0.49297768	0.072347544	0.10138007	0.50702232	0.029032527	261.8096	143.62723	21.07819	29.536709	147.71909	8.458519	0.12017401	0.25040826	16.84375	8.203125	4.3083901	11.185024	5.3304482	2.7557721	2.7100542	44.223103	22.010899	8.413106	1	0	0	0	13	13.566921	0	0	0	218.01039	49.803867	0	4.4443002	10.999887	5.6876111	0	0	34.759857	54.39856	0	187.32948	17.643185	5.2434282	8.2768497	42.876907	10.999887	0	16.141069	8.6343956	178.69508	23.330795	35.383869	52.580002	0.73968089	291.34631	397.88239	3.2880001	5.3693385	-163.67276	-1020.2802	-9.5113096	-8.4377604	8.4377604	-0.87519002	53.446663	12.252347	1.7156571	32.334465	0.046971221	-4.4754958	0.44182903	3.3780308	0.10669269	4.9930177	30.618809	4.7884283	-164.10658	-1015.2784	-43.267658	-8.3769197	8.3769197	-0.68719	1.1670916	5676.8867	4.3919315	4.6273055	-152.60619	-1002.375	-30.19191	-8.5292301	8.5292301	-0.90407997	556.79852	346.10016	210.69833	495.20087	61.597641	636.47821	387.05286	135.40182	249.42535	0.6215896	0.3784104	0.88937175	0.11062825	1.1431032	0.69513988	318.49628	1.0289295	0.015206858	4.3108368	1.859277	0.53159553	286.03125
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc(C)c1	97	14	0.5	1	7	3.5737171	9.9901199	3402	80	6	43	75.842514	1.7637794	8	11	0.25581396	6	43	1	11	0.25581396	36	0	16.143045	8.8094015	8.2381897	4.3213673	0	553.21198	35	0	16	0	17	0	1	1	0	0	35	28.267584	9.5604782	15.142865	5.2490187	0	0.31599712	6.129283	194	3.4577355	4.0347586	-4.0347586	0.11409273	0.07956671	19.495708	17.061544	0	8.6190128	0	0	37.627407	45.466026	24.509808	0	202.44681	0	13.566921	0.13689101	0.86086464	0.77555728	0.037144735	0.13913535	0.22444271	0.1019906	317.59891	286.12646	13.703812	51.331219	82.803673	37.627407	4.0349998	-4.0370002	4.0349998	-4.0370002	0.11400248	0.079514489	0.86086464	0.77555728	0.037144735	0.13913535	0.22444271	0.1019906	317.59891	286.12646	13.703812	51.331219	82.803673	37.627407	0.11400248	0.079514489	33.028572	9.6321545	5.053854	27.381012	7.9388657	4.1479149	6.2106905	44.865345	30.814655	7.7645521	1	0	0	1	31	13.566921	0	0	5.6825762	321.97565	19.649082	0	6.9429202	0	43.797562	23.862217	0	3.185575	0	0	70.572739	0	290.40469	8.0492697	23.862217	254.32193	20.528027	3.185575	20.767498	70.572739	5.2587838	33.326015	29.1	1.2458444	368.93011	444.04584	9.2941999	4.2028227	-474.14847	-3277.592	-793.94873	-9.2970505	9.2970505	-1.12727	56.874611	9.9805651	5.8843336	32.821831	0.040597454	4.7524691	0.72450191	3.1516836	0.96519446	10.155436	26.937494	4.1570983	-469.9653	-3191.6494	-745.21735	-9.3414898	9.3414898	-1.81306	0.46894717	10336.188	4.322494	4.2326951	-432.06766	-3140.634	-845.82983	-9.3350601	9.3350601	-1.59632	598.99615	143.03535	455.96082	570.97296	28.023191	577.14764	1840.7139	312.92548	1263.5662	0.23879176	0.76120824	0.95321643	0.046783593	0.96352476	3.0729976	378.4335	1.7030095	0.073647164	4.5429177	1.3534586	1.2328576	324.84375
0	O=C(C)C(=CN)c1ccccc1	97	6	0.5	1	3	2.4521687	6.8721547	197	15	6	23	32.768898	1.4247346	11	4	0.17391305	6	23	2	5	0.2173913	15	0	6.9497004	5.9641018	3.7368162	3.1993587	0	161.20399	12	0	10	0	0	0	1	1	0	0	12	8.9746914	6.9746914	5.7532187	4.4687619	0	0.65002245	4.5849624	54	2.4410191	0.9204179	-0.9204179	0.17555849	0.33433861	15.004698	25.592316	17.238026	8.458519	0	0	0	37.702133	61.274521	0	0	0	13.566921	6.6511192	0.89100099	0.6425997	0.10899904	0.10899904	0.3574003	0	165.27022	119.19469	20.21804	20.21804	66.293556	0	0.92000002	-0.921	0.92000002	-0.921	0.17608696	0.3344191	0.89100099	0.6425997	0.10899904	0.10899904	0.3574003	0	165.27022	119.19469	20.21804	20.21804	66.293556	0	0.17608696	0.3344191	10.083333	4.8888888	2.7777777	6.9079466	3.2198112	1.7730441	1.8535236	26.836723	12.323277	4.9635239	1	0	0	1	9	13.566921	0	0	17.742489	133.16751	8.458519	0	1.5752	32.897186	5.6876111	23.862217	0	3.185575	0	0	108.61585	0	33.326015	4.92874	23.862217	0	0	3.185575	36.082764	105.43027	5.6876111	33.326015	43.09	0.68152243	185.48825	236.53513	1.191	4.7156529	-84.928062	-437.96506	-0.63677001	-8.4696798	8.4696798	0.34382999	39.376282	6.2453704	1.0993046	21.820318	0.042038314	-1.5997152	0.36093593	1.8801332	0.10649931	9.027483	20.721014	3.0727327	-85.11145	-435.14706	2.9372201	-8.9523401	8.9523401	-0.080480002	0.5084579	1053.3474	2.5562181	4.0448937	-78.469299	-427.74826	-1.12395	-8.79356	8.79356	-0.054359999	369.46707	211.84633	157.62074	327.95209	41.514961	194.89862	145.1687	54.225586	49.729916	0.57338351	0.42661649	0.88763553	0.11236444	0.52751285	0.39291379	199.80292	0.95528293	0.078183047	2.5319538	1.4772493	0.70796543	168.75
0	O=C(OCC)NNC(=O)NCCCC	97	11	0.45454547	0.83333331	6	3.2069359	7.2538114	393	13	0	31	50.583443	1.631724	17	11	0.36666667	0	30	2	11	0.36666667	28	0	8.5531721	5.8284273	4.6688147	2.4142137	1	203.24199	14	0	8	0	0	0	3	3	0	0	13	10.811555	5.9831276	6.7019072	2.4142137	0	0.56466961	4.7004399	54	3.2992885	1.8011866	-1.8011866	0.21058932	0.18702094	64.376953	23.482065	0	25.857038	0	0	36.640053	27.44899	27.44899	0	0	34.884552	2.503756	0.13689101	0.69451576	0.38068807	0.15456507	0.30548427	0.61931193	0.15091918	168.61404	92.42318	37.525196	74.165253	150.35611	36.640053	1.8	-1.801	1.8	-1.801	0.21055555	0.18711826	0.69451576	0.38068807	0.15456507	0.30548427	0.61931193	0.15091918	168.61404	92.42318	37.525196	74.165253	150.35611	36.640053	0.21055555	0.18711826	14	9.5510206	9.3727808	12.191621	8.2219591	7.9975386	7.1599293	31.121481	23.076519	5.262485	2	0	0	3	6	27.133842	0	0	24.524654	132.79187	39.14381	0	0.74680001	53.787209	12.146593	10.999887	39.365837	0	0	0	0	37.736813	114.37646	5.1600099	58.724319	0	53.787209	0	0	37.736813	51.512428	66.652031	79.459999	0.75164062	242.7793	270.39783	0.86199999	2.7453353	-123.17635	-652.71228	-104.06741	-9.5428696	9.5428696	0.3012	10.203253	7.6634665	-2.7088506	9.910018	0.00189116	-4.1321878	0.1859699	0.70329136	0.41449907	-8.261384	12.618868	1.9879744	-123.7104	-648.89679	-110.61555	-10.38243	10.38243	0.54640001	0.38220552	2799.959	3.711668	2.5466475	-111.80148	-634.30164	-114.05349	-9.3978205	9.3978205	0.065090001	463.88672	338.57007	125.31665	352.27609	111.61063	609.42615	225.6953	213.25342	383.73083	0.72985506	0.27014494	0.75940108	0.24059889	1.3137391	0.48653105	256.29721	1.0120983	0.0365863	4.0431833	1.2939545	0.77336168	200.8125
0	N#C[nH0]1c2ccccc2c(C)c1C	97	6	0.5	1	3	2.3080299	7.1322675	218	21	9	23	30.768896	1.3377781	10	3	0.125	10	24	0	3	0.125	13	1	7.7038283	6.809401	4.2217774	3.3273504	0	170.215	13	0	11	0	0	0	2	0	0	0	14	9.4222851	7.8449349	6.2532187	4.4711971	0	0.64772749	4.8073549	68	2.1655354	0.71317124	-0.71317124	0.26461491	0.35218844	34.500408	23.761095	0	24.790518	0	0	0	51.958797	36.764713	0	17.742489	0	0	0	1	0.56177247	0	0	0.43822756	0	189.51802	106.466	0	0	83.052017	0	0.713	-0.713	0.713	-0.713	0.26507714	0.35203367	1	0.56177247	0	0	0.43822756	0	189.51802	106.466	0	0	83.052017	0	0.26507714	0.35203367	9.5510206	3.6300001	1.4268727	6.133719	2.2340765	0.84657359	1.054092	28.22793	13.57207	5.2959108	1	0	0	0	9	17.742489	0	0	0	151.25847	13.399102	0	2.5873239	0	1.8990928	0	47.232273	5.9423227	0	0	75.289841	0	66.652031	5.2423	0	32.95845	0	22.115242	4.7171016	70.572739	0	66.652031	28.719999	0.68052822	189.51802	250.12187	2.905	2.5515585	-84.899216	-464.24612	88.408234	-8.6599398	8.6599398	-0.24638	21.837879	2.5777566	-0.59070832	17.579884	0.0000416	-0.81582093	-0.27826858	1.9571388	0.60596925	0.001327888	18.170591	2.3723087	-85.011063	-463.24768	73.858971	-8.80159	8.80159	-0.43206999	0.48052469	1060.8817	2.4965172	2.5102131	-77.205025	-451.07391	69.246552	-8.6738901	8.6738901	-0.43171	371.78119	213.05124	158.72995	371.78119	0	151.90553	113.17446	54.321285	38.731075	0.57305545	0.42694455	1	0	0.40858853	0.30441147	202.29797	0.90464705	0.025429636	2.3228781	1.7948987	0.37042177	188.15625
0	O=[N+]([O-])c1cc(ccc1C=O)C=O	97	7	0.42857143	0.75	4	2.5357373	7.1115289	242	18	6	18	31.449009	1.7471672	5	3	0.16666667	6	18	3	3	0.16666667	9	0	6.466958	4.3867512	3.3755438	2.3153841	1	179.131	13	0	8	0	0	0	1	4	0	0	13	9.8449354	5.2675848	6.1850705	3.2828231	0	0.6193822	4.7004399	60	2.5565484	1.2026085	-1.2026085	0.23441495	0.24587977	14.463444	19.032732	8.5307722	37.009766	0	6.6995511	0	12.254904	12.254904	0	0	0	61.064888	0	0.60443604	0.49952844	0.3564564	0.39556396	0.50047159	0.039107546	103.54652	85.574699	61.064888	67.764442	85.736267	6.6995511	1.202	-1.201	1.202	-1.201	0.23460898	0.24646129	0.60443604	0.49952844	0.3564564	0.39556396	0.50047159	0.039107546	103.54652	85.574699	61.064888	67.764442	85.736267	6.6995511	0.23460898	0.24646129	11.076923	5.0242214	2.7210884	7.0535641	3.0633121	1.5981414	1.6620975	21.721966	8.6380348	4.3964758	2	0	0	0	8	27.133842	0	0	0	99.987549	40.6306	0	1.2198	0	7.0856161	40.29044	50.935009	54.095581	0	0	52.929554	0	2.7567475	4.3871398	54.810047	0	50.935009	6.37115	2.7567475	52.929554	0	40.29044	79.959999	0.8781448	171.31096	203.98799	1.73	2.1665165	-111.76505	-506.7822	-28.70607	-11.07356	11.07356	-1.84868	34.031109	5.5875111	-4.2298303	20.622011	0.014024327	-6.2222962	1.1958876	1.5485231	0.35418156	5.0631514	24.851841	3.1040418	-112.06416	-504.30246	-20.295851	-10.84912	10.84912	-1.71719	0.54076844	1252.5239	2.6442811	2.2505176	-102.25155	-492.50711	-45.740589	-11.06316	11.06316	-1.84036	341.62689	165.95477	175.67213	196.06778	145.55913	199.47763	210.98224	9.71737	11.504607	0.4857778	0.5142222	0.57392371	0.42607629	0.58390492	0.61758083	178.55283	1.1601279	0.020237045	2.1509891	1.5684204	0.3059932	154.40625
0	O=C1Cc2c1c(C)cc(C)c2C	97.5	6	0.5	1	3	2.2679915	6.8883042	177	18	6	24	28.965803	1.2069085	12	3	0.12	6	25	1	3	0.12	18	0	7.6927052	7.2844572	4.2385812	4.0344572	0	160.216	12	0	11	0	0	0	0	1	0	0	13	8.878315	7.878315	5.6090608	5.0317106	0	0.68129086	4.7004399	66	2.1220369	0.6200493	-0.6200493	0.27093023	0.47043297	57.829098	4.2653861	0	8.458519	0	0	0	65.077194	12.254904	0	0	0	13.566921	0	0.91596931	0.56300944	0.084030665	0.084030665	0.43699053	0	147.8851	90.899017	13.566921	13.566921	70.553001	0	0.62099999	-0.61900002	0.62099999	-0.61900002	0.27053139	0.47172859	0.91596931	0.56300944	0.084030665	0.084030665	0.43699053	0	147.8851	90.899017	13.566921	13.566921	70.553001	0	0.27053139	0.47172859	8.5917158	2.75	1.1479592	6.3585672	1.9732467	0.803783	1.0455852	28.163515	14.076484	4.899334	1	0	0	0	10	13.566921	0	0	0	130.88504	8.458519	0	2.35063	0	5.6876111	0	0	39.790092	18.868406	0	17.643185	0	99.978043	4.8687501	23.862217	0	0	15.927875	0	36.511589	5.6876111	99.978043	17.07	0.672333	161.45203	238.29858	2.464	3.3610704	-82.066078	-439.10202	12.58368	-9.4165401	9.4165401	-0.32192001	39.598522	19.494383	-0.53225571	19.743204	0.0000312	-1.886138	-2.6047196	3.5400584	0.78850001	-0.57443559	20.275459	2.856797	-82.295807	-437.09729	-7.6549902	-9.5373402	9.5373402	-0.54931998	0.57517415	946.93738	2.4311273	3.0607948	-77.239349	-430.89212	-5.2202401	-9.4701099	9.4701099	-0.36166	361.86752	238.25003	123.61749	329.56647	32.301037	147.95328	76.519226	114.63255	71.434044	0.65839022	0.34160978	0.91073793	0.089262053	0.40886033	0.21145646	198.64789	0.90421724	0.056260075	2.1724722	1.8669155	0.51529318	177.1875
0	O=C1OC(=O)C(C1)C1C=CC(C)C21CC2	97.5	7	0.42857143	0.75	4	2.5551383	7.5358338	331	23	0	29	39.804043	1.3725532	14	2	0.064516127	0	31	3	2	0.064516127	28	0	8.7328167	7.5080719	5.5621142	4.7456174	1	206.241	15	0	12	0	0	0	0	3	0	0	17	10.629392	7.9222851	7.1326642	5.1614671	0	0.61261392	5.0874629	88	1.7833924	1.1302967	-1.1302967	0.24195378	0.23399208	59.885944	8.5307722	0	0	0	29.416998	0	17.402626	43.257484	0	0	2.503756	27.133842	0	0.68609923	0.47997144	0.15753667	0.31390077	0.52002859	0.15636408	129.07683	90.297707	29.637598	59.054596	97.833717	29.416998	1.13	-1.1289999	1.13	-1.1289999	0.24159291	0.23383525	0.68609923	0.47997144	0.15753667	0.31390077	0.52002859	0.15636408	129.07683	90.297707	29.637598	59.054596	97.833717	29.416998	0.24159291	0.23383525	10.173011	3.2455418	1.26	8.4477739	2.6564717	1.019168	1.4960849	32.861103	19.136898	5.4659657	2	0	0	0	10	27.133842	0	0	0	115.07654	31.920755	0	1.6784	0	15.490929	58.724319	0	13.232388	0	0	35.286369	56.605217	33.326015	5.2666998	58.724319	0	13.232388	0	0	91.891586	15.490929	33.326015	43.369999	0.75691628	188.13142	272.47531	0.991	5.5360365	-116.61747	-686.89191	-76.750397	-10.08597	10.08597	0.20924	24.886961	14.232569	-3.5286918	6.2441378	0.068394899	-5.3636718	-2.5897164	4.065712	0.12978476	2.865864	9.7728291	5.095469	-117.00078	-677.35815	-80.82766	-10.16358	10.16358	0.099869996	0.86334032	1514.0708	2.7094777	5.1710157	-109.19623	-674.1355	-92.609451	-10.2298	10.2298	0.23153999	391.70303	231.58571	160.11732	275.9964	115.70663	261.69183	180.77246	71.468369	80.91938	0.59122777	0.40877226	0.70460624	0.29539374	0.66808736	0.46150386	226.45885	1.0445888	0.22246097	2.1724856	1.4980398	1.0246695	197.4375
0	O=[N+]([O-])c1cc(OC)c(OC)cc1C(c1oc(C)cc1)c1oc(C)cc1	97.5	10	0.5	1	5	3.08161	9.1699152	1496	41	16	45	70.20237	1.5600526	19	10	0.21276596	16	47	1	10	0.21276596	30	0	14.938155	12.041451	7.9720898	5.342093	0	357.362	26	0	19	0	0	0	1	6	0	0	28	18.84457	13.438793	12.439091	7.0873537	0	0.41210872	5.8073549	136	1.8681437	2.2460027	-2.2460027	0.12376649	0.20649663	90.051071	59.47805	50.751118	0	0	6.6995511	0	98.769875	0	0	0	0	33.931049	10.015024	0.85517234	0.40811464	0.12566945	0.14482768	0.59188539	0.019158229	299.05011	142.71594	43.946072	50.645622	206.9798	6.6995511	2.2449999	-2.244	2.2449999	-2.244	0.12383074	0.20677362	0.85517234	0.40811464	0.12566945	0.14482768	0.59188539	0.019158229	299.05011	142.71594	43.946072	50.645622	206.9798	6.6995511	0.12383074	0.20677362	20.727041	9	4.54321	15.174585	6.5003905	3.2496998	3.7938743	52.021069	29.690933	9.5324097	0	0	0	0	13	0	0	0	0	233.42984	101.39674	0	4.5950398	21.999775	7.0856161	0	50.935009	24.980858	89.782425	4.4107962	105.85911	0	79.89563	9.4035397	26.100309	21.999775	50.935009	39.87851	2.7567475	105.85911	0	137.41977	90.559998	0.77418464	349.69574	461.59787	3.0517399	5.5440207	-208.87378	-1558.4105	-36.853649	-8.9595499	8.9595499	-0.84276998	61.818546	12.183501	-6.5163956	24.631891	0.032955516	-6.2575607	1.3009092	3.7549231	4.8197856	19.914364	31.148287	4.8439269	-209.55251	-1543.4991	-64.084221	-9.11411	9.11411	-1.0212801	0.53440714	4494.5317	3.5464027	5.5184445	-193.51418	-1531.3488	-69.294693	-9.11621	9.11621	-0.92488998	611.83673	398.00751	213.82921	524.24463	87.592094	893.52692	479.83273	184.17831	413.69415	0.65051264	0.34948736	0.85683745	0.14316253	1.4604008	0.78424966	382.60675	1.0615041	0.4463473	2.8417423	2.145082	1.8985461	336.65625
0	Oc1ccc(C)cc1C(O)c1ccc(C)cc1	97.5	9	0.44444445	0.80000001	5	2.9390025	7.8760657	518	25	12	33	41.861649	1.2685348	16	6	0.17647059	12	34	0	6	0.17647059	22	0	10.013229	9.1188021	5.618557	5.1367512	0	228.291	17	0	15	0	0	0	0	2	0	0	18	12.413849	10.413849	8.075387	6.9206867	0	0.54234898	5.1699252	86	1.9236033	1.3025632	-1.3025632	0.16684507	0.29360861	27.800856	42.581608	4.9049287	0	20.648346	0	0	54.167339	75.737961	0	0	0	0	15.535081	0.85009527	0.60254669	0.06436047	0.14990474	0.39745331	0.085544273	205.19269	145.44038	15.535081	36.183426	95.935738	20.648346	1.304	-1.301	1.304	-1.301	0.16641104	0.29362029	0.85009527	0.60254669	0.06436047	0.14990474	0.39745331	0.085544273	205.19269	145.44038	15.535081	36.183426	95.935738	20.648346	0.16641104	0.29362029	13.432098	5.7600002	3.2632675	9.936574	4.1733589	2.3253298	2.4393463	38.672688	17.491312	6.8820686	2	0	0	2	14	0	0	0	0	186.76904	8.458519	27.133842	3.18624	50.770454	0	0	0	12.7423	0	0	123.50229	6.4686494	71.895454	6.8195601	0	50.770454	0	24.454376	0	123.50229	0	66.652031	40.459999	0.68314642	241.37611	334.17578	3.6159999	1.6018368	-120.62518	-753.50726	-56.28167	-8.7983198	8.7983198	0.28428	45.453251	1.7634765	-0.23027955	37.449673	0.034000639	-2.2797465	0.215746	4.0698509	0.27601787	1.9205036	37.679951	1.574604	-120.92658	-748.44519	-55.88887	-8.7803602	8.7803602	0.03076	0.33168525	2276.0156	3.1574991	1.5839438	-113.23148	-741.41028	-55.57906	-8.8552103	8.8552103	0.16799	464.14334	293.00818	171.13516	393.34418	70.799171	382.08267	222.64684	121.87302	159.43584	0.63128811	0.36871186	0.84746271	0.1525373	0.82319975	0.47969413	272.36459	0.95775968	0.14404358	3.1317883	1.5857838	1.1886098	238.35938
0	ClC1=CC=CC=2C1=NC(c1ccccc1)C=2c1ccccc1	97.5	9	0.44444445	0.80000001	5	2.9431334	8.668067	951	36	12	35	44.980629	1.2851608	13	2	0.052631579	12	38	4	2	0.052631579	22	0	12.58666	11.005553	7.5795445	6.5653839	0	302.784	22	0	20	1	0	0	1	0	0	0	25	14.940947	13.23384	10.843337	9.4494896	0	0.47938794	5.643856	120	1.567306	1.1171857	-1.1171857	0.13112608	0.23513484	4.4170794	66.669319	6.6995511	0	0	0	0	16.671984	176.64079	0	0	0	5.6825762	0	0.97946906	0.71896243	0.020530924	0.020530924	0.28103757	0	271.09872	198.99535	5.6825762	5.6825762	77.78595	0	1.117	-1.117	1.117	-1.117	0.13070725	0.2354521	0.97946906	0.71896243	0.020530924	0.020530924	0.28103757	0	271.09872	198.99535	5.6825762	5.6825762	77.78595	0	0.13070725	0.2354521	15.5232	6.8571429	3.04	10.997705	4.7712369	2.0876737	2.3851209	47.148308	15.951691	9.0676689	1	0	0	0	20	5.6825762	0	0	0	255.14583	6.6995511	0	5.1675901	0	2.7567475	0	3.9819686	6.37115	23.47171	0	232.54697	0	39.148643	9.2659998	0	16.78553	3.9819686	13.057331	3.185575	229.36139	2.7567475	39.148643	12.36	0.72743177	276.78131	416.23697	5.7119999	3.9971051	-143.82533	-983.29187	140.95197	-8.8368397	8.4036703	-5.4008398	148.60478	49.588036	1.7406362	46.702049	0.078031719	-3.6423452	-0.61998343	42.126644	55.250725	10.730002	44.961414	4.4907331	-143.0643	-975.61914	116.78388	-8.8678198	8.4553804	-5.4026599	0.55194485	3735.7673	3.5125575	3.4253254	-132.07205	-963.95392	125.69113	-8.8879499	8.47402	-5.4956298	530.98199	264.69376	266.28824	523.67957	7.3023801	295.6629	297.44394	1.5944877	1.7810427	0.49849856	0.50150144	0.98624742	0.013752596	0.5568229	0.56017715	313.89188	1.0165867	0.098369718	2.8168731	2.3702598	0.88348252	297.84375
0	O=C([nH0]1c2ccccc2c(C)c1C)c1ccccc1	97.5	9	0.44444445	0.80000001	5	2.8928335	8.2238178	650	32	15	34	44.883511	1.3201032	15	4	0.11111111	16	36	1	4	0.11111111	19	0	11.051615	10.196153	6.3629785	5.4880338	0	249.31299	19	0	17	0	0	0	1	1	0	0	21	13.405413	11.828063	9.1983776	7.621027	0	0.51875818	5.3923173	102	1.7490863	1.1225023	-1.1225023	0.23440191	0.24956398	36.708946	45.088024	0	0	0	12.949531	0	76.468605	73.529427	0	0	0	13.566921	0	0.89734697	0.63320827	0.05252156	0.10265303	0.36679173	0.050131463	231.795	163.56496	13.566921	26.516451	94.746506	12.949531	1.124	-1.122	1.124	-1.122	0.23398577	0.24955437	0.89734697	0.63320827	0.05252156	0.10265303	0.36679173	0.050131463	231.795	163.56496	13.566921	26.516451	94.746506	12.949531	0.23398577	0.24955437	13.959184	5.7800002	2.4921579	9.3516932	3.7771046	1.5970341	1.8590696	41.823895	19.336105	7.772646	1	0	0	0	14	13.566921	0	0	0	207.71896	26.348633	0	3.94664	0	7.1578765	0	0	32.990112	0	0	163.50577	0	66.652031	7.7582502	23.862217	1.8990928	0	9.1278973	4.7171016	158.78867	5.2587838	66.652031	22	0.68253762	258.31146	365.27365	4.3210001	3.6417196	-126.12793	-844.21686	48.07719	-8.3841896	8.3841896	-0.46647	55.723263	4.2197537	-0.27556923	36.34914	0.086669892	-1.6601129	0.041834917	4.8174973	0.099150099	10.208368	36.624706	3.3430603	-126.34797	-839.57745	28.39967	-8.4255695	8.4255695	-0.60837001	0.52243167	2585.2715	3.2201836	3.3309088	-117.09942	-826.48926	21.443239	-8.44098	8.44098	-0.59314001	471.85245	272.63126	199.22119	446.41916	25.433302	306.43753	223.52618	73.410065	82.911354	0.57778919	0.42221078	0.94609904	0.053900961	0.6494351	0.47372049	280.04724	0.9547078	0.086722456	3.0985758	1.7980127	0.91248953	261.14062
0	O=C1OC(OC(=O)C1)(C)C	97.800003	4	0.25	0.33333334	3	1.9717262	6.3525534	109	11	0	18	27.548876	1.530493	8	2	0.11111111	0	18	2	2	0.11111111	16	0	5.8400998	4.2071066	2.9318516	1.7071068	1	144.12599	10	0	6	0	0	0	0	4	0	0	10	7.776021	4.3618073	4.4948006	1.8164966	0	0.72192812	4.321928	50	2.5338519	1.1118027	-1.1118027	0.24666543	0.25342721	34.123089	0	8.701313	1.1085443	0	29.416998	0	37.495354	0	0	0	0	32.141354	0	0.56948185	0.48701546	0.2247857	0.43051818	0.51298457	0.20573248	81.428299	69.636711	32.141354	61.558353	73.349945	29.416998	1.1109999	-1.112	1.1109999	-1.112	0.24662466	0.25359711	0.56948185	0.48701546	0.2247857	0.43051818	0.51298457	0.20573248	81.428299	69.636711	32.141354	61.558353	73.349945	29.416998	0.24662466	0.25359711	8.1000004	2.5599999	2.2857144	6.6326399	2.0443733	1.7880816	1.3559592	19.102345	14.493656	3.2747488	2	0	0	0	4	27.133842	0	0	0	75.73394	34.424511	0	0.21259999	0	15.490929	69.724205	0	0	0	0	0	18.868406	66.652031	3.0880001	69.724205	0	0	0	0	18.868406	15.490929	66.652031	52.599998	0.84652776	142.98665	170.25549	1.0470001	3.0377469	-93.689339	-416.48532	-166.05869	-11.6787	11.6787	0.308	9.4425478	8.1845341	-8.2645016	1.1149831	0.057664279	-1.0652221	0.00381418	0.40418288	0.16603078	-0.32263148	9.3794851	2.2775578	-94.086632	-413.96655	-163.70999	-11.71216	11.71216	0.22702999	0.47363687	599.71674	2.0398674	2.6322472	-87.150887	-408.28827	-174.10094	-11.66359	11.66359	0.28240001	308.06329	182.06137	126.00193	183.05887	125.00444	202.27019	140.11415	56.059448	62.156044	0.59098691	0.40901309	0.59422481	0.40577516	0.65658647	0.45482257	153.882	1.1387733	0.35206237	1.7654719	1.0499936	1.0475401	126.5625
0	Clc1ccc(S)c(N)c1	98	5	0.40000001	0.66666669	3	2.0374763	6.0213828	84	10	6	15	27.583809	1.8389206	6	2	0.13333334	6	15	0	2	0.13333334	9	0	6.2849355	3.2320509	3.2644761	1.7380339	1	159.64	9	0	6	1	0	0	1	0	0	1	9	6.8533711	3.8533711	4.1983771	2.4663265	0	0.7642045	4.1699252	42	2.4091668	0.63858294	-0.63858294	0.1941046	0.47189099	15.403899	12.796158	25.019123	0	0	0	0	36.764713	29.581947	26.362989	0	0	0	6.6511192	0.95640898	0.65120465	0.043591045	0.043591045	0.34879538	0	145.92883	99.360764	6.6511192	6.6511192	53.219181	0	0.639	-0.63800001	0.639	-0.63800001	0.1940532	0.47178683	0.95640898	0.65120465	0.043591045	0.043591045	0.34879538	0	145.92883	99.360764	6.6511192	6.6511192	53.219181	0	0.1940532	0.47178683	7.1111112	2.7222223	1.704142	7.5723743	2.9236324	1.8452107	2.4598711	20.740759	8.5992422	4.2241168	0	0	0	1	7	0	0	0	17.742489	117.09629	6.6995511	0	2.0092001	32.897186	0	0	0	0	47.657845	0	56.430161	0	41.905392	4.3457398	0	0	1.5507339	0	6.2573543	85.826744	0	85.255753	64.82	0.88287497	152.57994	180.81836	2.3499999	2.2420492	-70.505295	-292.15823	17.79718	-8.5377798	8.5377798	-0.16993	30.135744	4.3133116	-0.47944552	15.714656	0.000933562	-1.504441	-0.083971135	1.6132436	0.23109141	8.5775709	16.194101	0.91018844	-71.221535	-291.92706	18.003321	-9.04634	9.04634	-0.52575999	0.18526667	966.02234	2.4599299	2.0075409	-63.668228	-281.1084	20.95693	-8.6677799	8.6677799	-0.31112999	323.24124	142.45181	180.78944	311.88809	11.35314	91.026703	115.34367	38.337635	24.316959	0.44069812	0.55930191	0.96487719	0.035122808	0.28160608	0.35683462	162.75916	1.1536766	0.017878734	1.810676	1.6201285	0.24210797	138.375
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1c(C=Cc2ccccc2)c(N)cc(N)c1C=Cc1ccccc1	98	14	0.71428573	2.5	4	3.3120961	9.9638205	2730	91	30	84	155.35519	1.8494667	25	15	0.1744186	30	86	9	17	0.19767442	47	0	29.364754	18.469656	15.675336	10.529486	0	815.62097	59	0	34	0	0	0	9	16	0	0	61	44.136734	22.095284	27.740774	15.015136	0	0.2191045	6.9307375	292	0.0000000117	5.7790232	-5.7790232	0.054280702	0.060459539	13.399102	162.67526	34.476051	0	37.565384	20.098654	26.798204	41.181789	147.05885	0	0	0	237.51733	28.837318	0.53199953	0.60644406	0.35532528	0.4680005	0.39355594	0.11267522	398.79105	454.59531	266.35464	350.81689	295.01266	84.462242	5.7779999	-5.777	5.7779999	-5.777	0.054344065	0.060411979	0.53199953	0.60644406	0.35532528	0.4680005	0.39355594	0.11267522	398.79105	454.59531	266.35464	350.81689	295.01266	84.462242	0.054344065	0.060411979	53.339424	26.081938	16.187967	36.774837	17.858276	11.030328	11.131105	99.241821	34.802174	19.353979	2	0	0	4	30	0	0	0	35.484978	337.39178	314.73035	27.133842	7.3336	116.56483	49.599316	0	356.54504	12.7423	0	0	264.64777	70.572739	35.297585	20.880119	49.599316	50.770454	356.54504	23.229156	24.810728	330.44214	70.572739	0	413.23999	0.89024848	749.60797	916.17224	8.8039999	3.7424459	-505.66425	-4520.8145	111.76807	-8.5761003	8.5761003	-2.61955	188.17886	31.008698	-35.986801	88.045021	0.14009669	-29.960136	5.1653862	11.028522	9.1819572	52.791138	124.03181	4.0282369	-506.89014	-4496.2715	192.25603	-9.0012999	9.0012999	-2.793	0.9879216	73311.836	9.4807529	2.6826506	-457.49121	-4437.7188	11.20169	-8.7440596	8.7440596	-2.5650001	1158.1028	499.0296	659.07318	621.76221	536.34058	2883.3931	3807.4656	160.04355	924.07257	0.43090269	0.56909728	0.53688002	0.46312001	2.4897559	3.2876751	771.14532	1.2497245	0.013805529	9.3337622	2.1116669	1.0966884	652.64062
0	O=C1C(C(=O)c2ccccc2)C2CCC1(C)C2(C)C	98	8	0.5	1	4	2.8239665	8.2228136	627	36	6	39	48.205257	1.2360322	20	5	0.12195122	6	41	2	5	0.12195122	33	0	11.772162	10.955666	7.0300922	6.6218438	0	256.345	19	0	17	0	0	0	0	2	0	0	21	13.836499	11.836499	8.8936825	7.7389817	0	0.51875818	5.3923173	110	1.8266253	1.1684231	-1.1684231	0.14857692	0.25337225	66.189331	21.326929	0	16.917038	0	0	0	17.402626	117.51756	0	0	0	27.133842	0	0.89817959	0.60811156	0.10182039	0.10182039	0.39188844	0	239.35349	162.05402	27.133842	27.133842	104.4333	0	1.17	-1.168	1.17	-1.168	0.14871795	0.25342464	0.89817959	0.60811156	0.10182039	0.10182039	0.39188844	0	239.35349	162.05402	27.133842	27.133842	104.4333	0	0.14871795	0.25342464	13.959184	4.5	1.7716264	11.036448	3.5078034	1.3657947	2.0375628	44.859859	23.78014	7.5224309	2	0	0	0	15	27.133842	0	0	0	205.51044	16.917038	0	3.5107	0	11.375222	23.862217	0	35.869385	0	0	88.215919	37.736813	99.978043	7.3881502	47.724434	0	8.8215923	3.185575	0	125.95274	11.375222	99.978043	34.139999	0.68880987	266.4873	372.1564	3.0999999	1.4835083	-134.09094	-969.57135	-43.680771	-9.7787199	9.7787199	-0.24078999	74.957687	24.816265	-0.073528647	37.341515	0.067547567	-1.9659648	0.22558405	5.6712461	0.17249501	6.8355322	37.415043	1.2120153	-134.42209	-953.47925	-26.602791	-9.5518599	9.5518599	-0.21749	0.39517117	2377.6985	3.0455515	1.492522	-126.17879	-951.18744	-54.692211	-9.8537197	9.8537197	-0.29177001	465.19815	292.76938	172.42879	428.70563	36.492531	342.54016	201.39684	120.34058	141.14334	0.62934333	0.37065664	0.92155486	0.078445129	0.7363317	0.43292695	285.94855	0.97221214	0.18044925	2.9154959	1.4523072	1.2384828	263.67188
0	ClC1N2Oc3ccc[nH0]c3C2=C(C(=O)OC(C)C)C(Cl)C1Cl	98	9	0.44444445	0.80000001	5	2.9208956	8.6726589	925	40	6	35	66.606445	1.9030412	13	5	0.13513513	6	37	2	5	0.13513513	29	0	14.062304	8.5414515	8.0236053	4.0653839	1	363.62799	22	0	14	3	0	0	2	3	0	0	24	16.016144	9.3174725	10.413591	4.8962822	0	0.46637034	5.5849624	120	1.8865135	1.6766275	-1.6766275	0.17484909	0.18419497	42.33823	45.603035	20.615238	0	0	14.708499	0	62.005161	0	88.745842	0	0	25.151855	2.503756	0.85956877	0.59139341	0.091674559	0.14043121	0.40860656	0.048756655	259.3075	178.40662	27.655613	42.364113	123.265	14.708499	1.6720001	-1.675	1.6720001	-1.675	0.17523924	0.18447761	0.85956877	0.59139341	0.091674559	0.14043121	0.40860656	0.048756655	259.3075	178.40662	27.655613	42.364113	123.265	14.708499	0.17523924	0.18447761	16.84375	6.4814816	2.9219532	16.814493	6.4696693	2.9164474	4.944737	44.454308	22.241692	8.4751816	2	0	0	0	13	19.249496	0	0	0	228.19655	44.972237	0	3.1470001	11.218763	30.26964	55.079411	0	2.7567475	3.185575	0	55.257473	0	189.34138	8.3774996	34.862103	33.742939	0	31.403055	2.7567475	52.500725	7.7454643	184.09796	51.66	0.9250142	301.67163	393.10532	2.849	4.083334	-193.60614	-1262.7269	-22.01125	-9.3559504	9.3559504	-1.20912	60.055992	26.988199	-1.4821252	27.767563	0.081718586	-3.0744121	-0.13788933	3.4290018	0.33456016	1.9274	29.249687	5.4054537	-191.52158	-1248.7681	-52.720161	-9.4511099	9.4511099	-1.46355	0.78956985	4141.7422	3.3749154	3.7059197	-173.99554	-1233.8892	-46.016762	-9.3231897	9.3231897	-1.22525	543.89349	276.67038	267.22308	506.65891	37.234573	462.5929	447.59869	9.4472961	14.994209	0.50868487	0.49131513	0.93154067	0.06845931	0.85052109	0.82295281	329.56235	1.2330945	0.10605977	2.9267876	2.1884503	0.9531616	294.89062
0	Clc1[nH0]c(c[nH0]c1)C(=O)Nc1ccccc1C	98	9	0.44444445	0.80000001	5	2.9991708	7.8667622	542	23	12	27	47.388245	1.7551202	10	4	0.14285715	12	28	1	4	0.14285715	15	0	9.9006701	6.9641018	5.3893828	3.1547005	0	247.685	17	0	12	1	0	0	3	1	0	0	18	12.250712	8.1293917	8.1647034	4.3770099	0	0.54234898	5.1699252	84	1.8166823	1.4128094	-1.4128094	0.19549184	0.22693543	19.495708	59.084148	15.710309	8.6190128	0	12.949531	0	33.211121	66.346657	0	0	5.6825762	19.249496	0.13689101	0.84190935	0.51822984	0.10424316	0.15809062	0.48177013	0.053847462	202.46696	124.62675	25.068964	38.018494	115.85871	12.949531	1.413	-1.413	1.413	-1.413	0.19532908	0.22717622	0.84190935	0.51822984	0.10424316	0.15809062	0.48177013	0.053847462	202.46696	124.62675	25.068964	38.018494	115.85871	12.949531	0.19532908	0.22717622	13.432098	6.25	3.7288942	10.090631	4.6037292	2.703774	2.7326198	34.069931	15.61007	6.7388511	3	0	0	1	9	24.932074	0	0	5.6825762	165.03192	35.35939	0	2.71702	0	56.840595	0	0	29.804539	0	0	108.07323	0	75.231407	6.6514201	23.862217	33.57106	0	5.9423227	23.839277	105.00145	5.2587838	72.474655	54.880001	0.80424279	240.48546	307.97293	1.84253	2.3144181	-129.56131	-723.76538	36.596199	-8.9925499	8.9925499	-1.11807	58.319149	12.192309	1.5788833	41.286583	0.000361803	-2.5228915	1.2817513	3.6897891	1.0808096	-0.131644	39.707699	2.1768007	-128.91516	-719.75879	23.28764	-9.2927303	9.2927303	-1.2437201	0.25482425	2933.5728	3.4415064	2.4834373	-115.8714	-702.698	20.87932	-9.0636702	9.0636702	-1.12177	451.79678	250.98352	200.81328	401.53888	50.257912	354.63971	283.74918	50.170235	70.890541	0.55552298	0.44447699	0.88875991	0.11124008	0.78495401	0.62804598	252.67346	1.0792375	0.0059893	3.1979325	1.6979959	0.24748981	229.5
0	Brc1cc(Br)c(N)c(c1)C(=O)c1ccccc1	98	8	0.5	1	4	2.8317878	7.8933635	500	26	12	26	43.576393	1.676015	9	3	0.11111111	12	27	1	3	0.11111111	14	0	11.954972	7.0414519	6.5221443	4.0653839	0	355.02899	17	2	13	0	0	0	1	1	0	0	18	12.413849	8.4138489	8.0922241	5.7828231	0	0.54234898	5.1699252	86	1.997975	1.0395693	-1.0395693	0.18728398	0.28934509	15.621046	29.857702	17.238026	8.458519	0	0	0	68.134659	104.89937	0	0	0	13.566921	6.6511192	0.92354029	0.73083234	0.076459713	0.076459713	0.26916766	0	244.20932	193.25206	20.21804	20.21804	71.175293	0	1.04	-1.04	1.04	-1.04	0.1875	0.28942308	0.92354029	0.73083234	0.076459713	0.076459713	0.26916766	0	244.20932	193.25206	20.21804	20.21804	71.175293	0	0.1875	0.28942308	13.432098	5.7600002	3.0625	12.702087	5.4269052	2.8769591	4.054884	36.883137	12.716863	7.5508027	1	0	0	1	13	13.566921	0	0	17.742489	206.83066	15.158071	0	4.1714001	32.897186	5.6876111	0	0	30.233366	0	0	129.6125	0	94.664932	7.75769	23.862217	0	0	6.37115	8.8669567	156.39948	5.6876111	91.908188	43.09	1.0377983	264.42737	342.09827	4.415	2.7217121	-131.02422	-725.14697	29.562031	-8.8784103	8.8784103	-0.56015998	64.602928	7.3418288	1.0607111	36.234444	0.012360871	-2.0469701	1.0756265	2.8179977	0.27201992	17.120672	35.173733	1.9214516	-130.64413	-721.57739	27.66157	-9.2455301	9.2455301	-0.56494999	0.44741765	4262.7021	3.4650586	1.9908142	-123.18536	-712.1424	32.893188	-9.0292702	9.0292702	-0.61680001	479.02225	165.26962	313.75262	442.65646	36.365776	171.88042	326.30273	148.48299	154.42232	0.34501451	0.65498549	0.92408335	0.07591667	0.3588151	0.68118489	278.15286	1.3886967	0.18169683	2.7881343	1.3771826	1.1884676	255.65625
0	O=C1N2C(C)=CC=CC2Cc2ccccc12	98	7	0.42857143	0.75	4	2.5904255	7.7323394	385	28	6	29	39.472763	1.3611298	13	1	0.032258064	6	31	3	1	0.032258064	22	0	9.1813707	8.3259087	5.5373635	4.6278272	0	211.26399	16	0	14	0	0	0	1	1	0	0	18	11.120955	9.5436058	7.7708569	6.1935067	0	0.58587331	5.1699252	88	1.8085016	1.026601	-1.026601	0.25271815	0.29710829	30.235022	37.269047	0	0	0	12.949531	0	54.167339	61.274521	0	0	0	13.566921	0	0.87340707	0.61590427	0.064770207	0.1265929	0.3840957	0.061822705	182.94592	129.00877	13.566921	26.516451	80.453598	12.949531	1.028	-1.026	1.028	-1.026	0.25194553	0.29727095	0.87340707	0.61590427	0.064770207	0.1265929	0.3840957	0.061822705	182.94592	129.00877	13.566921	26.516451	80.453598	12.949531	0.25194553	0.29727095	11.111111	4.3491125	1.8612126	7.9804444	3.0479052	1.2803974	1.5202274	35.210308	17.149691	6.3532667	1	0	0	0	12	13.566921	0	0	0	166.99304	19.649082	0	2.52707	0	8.3830976	3.9819686	0	30.233366	21.625153	0	123.50229	0	33.326015	6.3000498	23.862217	3.1243138	0	13.109866	0	142.3707	5.2587838	33.326015	20.309999	0.69542885	209.46237	303.78952	2.608	2.7974999	-108.30471	-672.77289	25.57436	-8.1823797	8.1823797	-0.41835001	47.953789	4.1245008	-0.24006119	39.974373	0.059861585	-1.4814761	1.5363816	4.6094089	0.063365333	-2.3507361	40.214436	2.7817414	-108.49052	-668.19421	22.3013	-8.3583803	8.3583803	-0.54957998	0.52552015	1652.3658	2.7966645	2.7071176	-100.35148	-657.0036	12.94378	-8.2766199	8.2766199	-0.52239001	415.20062	255.28149	159.91913	389.58392	25.616695	262.42938	164.07703	95.362366	98.352348	0.6148389	0.3851611	0.93830287	0.061697152	0.63205439	0.39517528	232.17288	0.97237653	0.038998768	2.7258847	1.7481011	0.53831059	217.26562
0	Clc1ccc(NC(=O)C)c([N+](=O)[O-])c1	98	7	0.42857143	0.75	4	2.6230302	7.3288374	300	18	6	21	41.832294	1.9920141	7	4	0.19047619	6	21	2	4	0.19047619	13	0	8.0379028	4.7320509	4.0978599	2.2380338	0	214.608	14	0	8	1	0	0	2	3	0	0	14	10.715178	5.4307213	6.5029078	3.0436769	0	0.59167278	4.8073549	66	2.5617669	1.2653649	-1.2653649	0.23358899	0.25369582	48.318485	16.824192	6.6995511	8.6190128	12.949531	6.6995511	0	24.509808	29.581947	0	0	0	47.497971	0.13689101	0.66664207	0.50400394	0.23600665	0.33335793	0.49599606	0.097351268	134.55299	101.72662	47.634861	67.283943	100.11032	19.649082	1.265	-1.2640001	1.265	-1.2640001	0.2339921	0.25395569	0.66664207	0.50400394	0.23600665	0.33335793	0.49599606	0.097351268	134.55299	101.72662	47.634861	67.283943	100.11032	19.649082	0.2339921	0.25395569	12.071428	5.1855955	3.5918367	9.6347446	4.0605497	2.7716036	2.7944546	25.53355	10.946449	5.0931396	1	0	0	1	7	13.566921	0	0	5.6825762	114.96366	60.279682	0	2.2328999	0	30.35515	23.862217	50.935009	0	0	0	56.430161	0	77.988152	5.2750101	30.947832	0	50.935009	0	27.024853	52.929554	5.2587838	72.474655	74.919998	0.91302264	201.83694	235.05222	1.7589999	2.4100201	-124.29504	-601.84314	-18.48041	-9.4645205	9.4645205	-1.30654	38.809101	6.7204556	-5.8028178	26.140236	0.000492581	-4.5317106	1.5555091	2.6764867	2.2634249	1.7159231	31.943054	4.2528615	-123.73122	-600.17578	-4.7866201	-10.05196	10.05196	-1.2903301	0.580329	1851.0676	2.9368935	1.9303844	-111.66973	-585.10992	-33.80991	-9.2062798	9.2062798	-1.33733	382.64386	185.44563	197.19821	262.78967	119.85418	234.58873	249.25853	11.752568	14.669801	0.48464295	0.51535708	0.68677354	0.31322646	0.61307335	0.65141129	204.87292	1.1802794	0.011846161	2.5348589	1.5735503	0.27589422	181.82812
0	O=C(Nc1ccccc1C=Cc1ccccc1)c1ccccc1	98	13	0.46153846	0.85714287	7	3.449861	8.7422552	1316	31	18	40	51.151588	1.2787898	17	5	0.11904762	18	42	2	6	0.14285715	22	0	12.645853	11.737604	7.513525	6.809401	0	299.37299	23	0	21	0	0	0	1	1	0	0	25	15.907567	14.200459	11.3265	9.9326534	0	0.45137304	5.643856	114	1.4534817	1.5086956	-1.5086956	0.16990444	0.21317884	8.9080906	68.246178	0	8.6190128	0	12.949531	0	41.181789	159.31375	0	0	0	13.566921	0.13689101	0.91482437	0.68451321	0.043793038	0.085175633	0.31548679	0.041382596	286.26883	214.19936	13.703812	26.653343	98.722809	12.949531	1.5089999	-1.51	1.5089999	-1.51	0.16964878	0.21324503	0.91482437	0.68451321	0.043793038	0.085175633	0.31548679	0.041382596	286.26883	214.19936	13.703812	26.653343	98.722809	12.949531	0.16964878	0.21324503	17.811199	9.4746094	5.5	11.732289	6.1106944	3.4906445	3.1170623	50.197479	20.202518	9.4977198	1	0	0	1	19	13.566921	0	0	5.6825762	259.56152	19.649082	0	5.1093001	0	23.269535	0	0	33.418941	0	0	247.00458	35.286369	2.7567475	9.6207199	23.862217	0	0	9.5567245	20.767498	247.00458	40.545151	0	29.1	0.67476583	312.92218	443.66946	5.461	3.6080759	-149.53067	-1044.21	79.464027	-8.6791201	8.6791201	-0.31536001	77.021965	5.1572533	-0.75298363	54.161507	0.043384634	-2.3573804	1.186186	4.8161483	0.28540578	11.657489	54.91449	3.3393493	-149.69666	-1035.9838	63.849998	-8.6541996	8.6541996	-0.39135	0.47022927	4731.2163	3.9753933	3.5161362	-138.94221	-1025.381	56.506599	-8.6426401	8.6426401	-0.43983001	573.78821	303.13452	270.65369	542.00299	31.785233	457.42999	408.68707	32.480835	48.742928	0.52830386	0.47169614	0.94460458	0.055395409	0.79721051	0.7122612	342.49969	0.96679139	0.054481838	3.24564	2.7458823	0.75757605	309.65625
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)c1ccc(OCC)cc1	98	16	0.5	1	8	3.6713693	9.0651989	1855	40	17	41	75.20488	1.8342654	15	6	0.13636364	17	44	1	6	0.13636364	26	0	14.641603	9.9032593	8.8962593	4.8885164	0	369.405	26	0	17	0	0	0	5	3	0	1	29	18.095648	11.405413	12.652199	6.6397595	0	0.42228913	5.8579812	140	1.281971	1.924948	-1.924948	0.14085752	0.17920683	39.514507	74.357094	13.741035	11.190562	13.166624	6.6995511	0	94.485641	19.760618	18.842079	0	3.8753545	33.931049	2.503756	0.81878304	0.52217788	0.12139133	0.18121697	0.47782212	0.059825648	271.89154	173.3985	40.310158	60.176334	158.66937	19.866175	1.924	-1.926	1.924	-1.926	0.14085239	0.17912772	0.81878304	0.52217788	0.12139133	0.18121697	0.47782212	0.059825648	271.89154	173.3985	40.310158	60.176334	158.66937	19.866175	0.14085239	0.17912772	19.322235	8.56633	4.2244897	14.768619	6.4721065	3.1653423	3.6763105	50.727894	24.490105	9.7741728	2	0	0	1	15	18.842079	0	0	9.4210396	214.81622	75.950066	0	3.4675	10.999887	60.076431	0	71.861267	3.185575	0.69307917	0	146.65897	2.3471277	73.545731	9.7794104	7.0856161	46.102474	51.628086	10.776131	26.158472	141.14548	20.926258	65.545555	97.790001	0.82712442	332.06787	446.61359	3.842	4.2369413	-197.98541	-1356.2596	143.32974	-8.6411695	8.6411695	-1.75562	72.265152	18.490774	-0.28816062	45.257698	0.023401476	-5.9162188	-0.099658214	6.3226404	0.59826106	2.2702997	45.545856	4.2963681	-199.9194	-1350.2267	98.817947	-8.9604197	8.9604197	-1.82528	0.89156312	8180.7207	4.7059183	4.8639832	-178.52835	-1320.4661	105.61559	-8.9915104	8.9915104	-1.86401	610.73602	328.64899	282.08704	506.37888	104.35716	632.32068	543.29962	46.561958	89.021034	0.53811955	0.46188045	0.82912886	0.17087114	1.035342	0.88958174	362.1785	1.1211609	0.06657549	4.5638952	1.7754215	1.1775867	329.48438
0	O=C(OCC1OC(OCc2ccccc2)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C	98	12	0.5	1	6	3.4060073	9.6748514	2600	44	6	57	84.805351	1.4878132	26	16	0.27586207	6	58	4	16	0.27586207	48	0	17.770199	13.687716	9.6303759	6.0058188	1	438.42899	31	0	21	0	0	0	0	10	0	0	32	22.965891	14.72325	14.667611	7.2757277	0	0.35309514	6	150	2.239913	3.2950063	-3.2950063	0.078764595	0.10440946	126.17534	89.617989	19.619715	11.154908	0	58.833996	0	2.2085397	61.274521	0	0	0	54.267685	15.022536	0.70759594	0.3030141	0.15813358	0.29240406	0.6969859	0.13427047	310.05103	132.77328	69.290222	128.12422	305.40195	58.833996	3.2950001	-3.293	3.2950001	-3.293	0.078907438	0.10446402	0.70759594	0.3030141	0.15813358	0.29240406	0.6969859	0.13427047	310.05103	132.77328	69.290222	128.12422	305.40195	58.833996	0.078907438	0.10446402	27.246094	13.645214	9.408	22.250189	11.063739	7.5882688	7.9409766	62.31662	43.751381	10.820292	6	0	0	0	17	59.275196	0	0	0	291.54434	68.849022	0	1.5527	0	30.981857	195.84929	20.926258	3.185575	0	0	88.215919	0	154.23032	10.3392	161.4482	0	0	37.586674	0	109.14218	51.908115	133.30406	123.66	0.79700571	438.17523	550.09515	1.0792201	5.9109693	-271.09833	-2234.2742	-393.64636	-9.7071104	9.7071104	0.23654	74.110512	17.500149	-4.7557745	38.122959	0.031775482	-0.89818019	0.58300871	4.8252053	0.50912303	13.047415	42.878731	0							1.0633055	7796.5308	4.2169752	6.0786457	-252.62547	-2196.9631	-377.0976	-9.7821798	9.7821798	0.12621	725.58929	524.33759	201.25171	589.17834	136.41093	1727.6923	662.72186	323.08585	1064.9703	0.72263688	0.27736312	0.8119998	0.1880002	2.3810885	0.91335678	467.56738	1.0962437	0.25222903	3.6841183	2.0514627	1.8502529	399.9375
0	O=C(C=Cc1oc(cc1)c1ccccc1OC)c1ccccc1	98.5	13	0.46153846	0.85714287	7	3.5177252	8.7177811	1357	32	17	39	50.937237	1.306083	16	6	0.14634146	17	41	2	7	0.17073171	22	0	12.730298	11.505553	7.2841458	6.059401	1	304.345	23	0	20	0	0	0	0	3	0	0	25	16.070704	13.656489	11.275188	8.7659864	0	0.45137304	5.643856	116	1.409646	1.6330049	-1.6330049	0.11400648	0.27883911	29.414736	76.704697	16.917038	8.458519	0	0	0	73.529427	85.784325	0	0	0	13.566921	5.0075121	0.93996304	0.57497692	0.060036987	0.060036987	0.42502308	0	290.80875	177.88818	18.574432	18.574432	131.495	0	1.635	-1.633	1.635	-1.633	0.11376147	0.27862829	0.93996304	0.57497692	0.060036987	0.060036987	0.42502308	0	290.80875	177.88818	18.574432	18.574432	131.495	0	0.11376147	0.27862829	17.811199	8.909091	4.7593293	11.896145	5.8305898	3.0668309	3.0157192	48.274689	22.281313	9.1151867	1	0	0	0	16	13.566921	0	0	0	245.58594	38.841591	0	4.8512998	10.999887	5.6876111	0	0	32.496613	44.891212	0	220.35262	17.643185	5.2434282	9.0502501	33.369564	10.999887	0	13.877824	8.6343956	211.71822	23.330795	35.383869	39.439999	0.70748675	309.38318	430.17764	4.573	4.9037604	-162.12738	-1066.092	7.0709801	-8.3717804	8.3717804	-0.82659	69.095352	13.659246	-1.6549569	44.070992	0.021300202	-1.7000773	0.90412486	4.1784048	0.30107689	6.261281	45.725948	4.4186654	-162.46954	-1058.9835	-9.7584896	-8.3274298	8.3274298	-0.69924003	0.70269585	6042.6641	4.4558558	4.4435844	-151.51595	-1048.036	-3.38118	-8.4822397	8.4822397	-0.89036	579.98645	342.13675	237.8497	544.73334	35.253136	559.39362	388.40857	104.28706	170.98503	0.58990473	0.41009527	0.93921733	0.060782686	0.96449423	0.66968554	338.07614	0.97356325	0.02441648	4.4491725	1.8985158	0.69521761	312.60938
0	Clc1[nH0]c(c[nH0]c1C(C)(C)C)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F	98.5	12	0.5	1	6	3.507652	9.3236151	2111	45	12	42	83.422829	1.9862579	14	9	0.20930232	12	43	1	9	0.20930232	30	0	15.513757	10.309402	8.1047096	4.7707257	0	425.75998	28	0	17	1	6	0	3	1	0	0	29	21.491199	11.369879	12.586372	5.89043	0	0.38060221	5.8579812	150	2.011961	2.3781176	-2.3781176	0.17555751	0.13490655	45.088024	44.924091	6.6995511	17.62977	0	12.949531	18.091003	36.764713	85.824982	0	71.451813	5.6825762	19.249496	0.13689101	0.84606129	0.60113859	0.068777733	0.15393871	0.39886141	0.085160986	308.38293	219.11047	25.068964	56.109501	145.38197	31.040535	2.3770001	-2.381	2.3770001	-2.381	0.17543122	0.1348173	0.84606129	0.60113859	0.068777733	0.15393871	0.39886141	0.085160986	308.38293	219.11047	25.068964	56.109501	145.38197	31.040535	0.17543122	0.1348173	24.271107	8.6257086	6.4975009	19.697603	6.9429708	5.1993966	4.8842812	48.879101	27.200897	9.1629181	3	0	0	1	19	24.932074	0	0	5.6825762	279.49219	42.058941	0	6.3667002	0	56.840595	0	0	35.746861	0	15.519032	73.215691	0	231.64412	9.0715199	23.862217	123.33174	15.519032	11.884645	23.839277	70.143913	5.2587838	139.12669	54.880001	0.94829905	364.49243	448.97229	4.9860501	6.419148	-286.02557	-1769.5341	-280.72269	-9.8345604	9.8345604	-1.42093	76.595177	8.7748623	3.055486	51.356113	0.016722299	1.0212117	1.5064795	6.2759604	1.2476989	8.665041	48.300629	6.5398259	-283.88828	-1754.6492	-266.99393	-9.9211302	9.9211302	-1.7092299	0.78362656	10202.355	4.8951702	6.1664009	-258.91541	-1715.2158	-305.83035	-9.6911697	9.6911697	-1.48655	616.37915	250.03131	366.34784	559.41998	56.959152	594.3244	872.27423	116.31654	277.94983	0.40564531	0.59435469	0.90759075	0.092409275	0.96421885	1.4151585	370.09625	1.2938576	0.040569622	4.6743121	1.6846031	0.94149536	329.0625
0	Clc1[nH0]c(c[nH0]c1C(C)(C)C)C(=O)Nc1cccc(C)c1	98.5	11	0.45454547	0.83333331	6	3.3104913	8.4659386	996	31	12	39	62.31715	1.5978756	18	8	0.2	12	40	1	8	0.2	27	0	13.32332	10.386751	7.0601325	4.8600426	0	303.793	21	0	16	1	0	0	3	1	0	0	22	15.620955	11.499636	9.7698755	6.0739336	0	0.46827638	5.4594316	108	1.8361949	1.5711837	-1.5711837	0.17578252	0.20420232	57.884182	44.772396	6.6995511	17.62977	0	12.949531	0	45.466026	110.33479	0	0	5.6825762	19.249496	0.13689101	0.88149041	0.56379938	0.07814388	0.11850959	0.43620062	0.040365715	282.78671	180.86978	25.068964	38.018494	139.93544	12.949531	1.573	-1.574	1.573	-1.574	0.1754609	0.20393901	0.88149041	0.56379938	0.07814388	0.11850959	0.43620062	0.040365715	282.78671	180.86978	25.068964	38.018494	139.93544	12.949531	0.1754609	0.20393901	17.355371	7.0507812	4.7333822	13.823935	5.5476427	3.6893046	3.6519167	46.444275	24.355726	8.5398684	3	0	0	1	12	24.932074	0	0	5.6825762	232.95776	42.058941	0	4.0145202	0	56.840595	0	0	32.561287	0	0	90.858871	0	175.20946	8.5214195	23.862217	33.57106	0	8.69907	23.839277	87.787094	5.2587838	172.4527	54.880001	0.74883103	320.80521	405.68964	3.3405299	4.12251	-156.57014	-1027.265	20.352671	-8.8849897	8.8849897	-1.07077	73.352882	8.7439156	3.2472937	49.988308	0.023673739	-1.3734092	1.4759129	5.7629428	1.0640146	7.35813	46.741013	3.8112555	-156.02501	-1017.752	17.36344	-8.8536396	8.8536396	-1.34061	0.63043392	5298.2686	4.1761694	3.7044384	-141.8096	-1004.5363	8.7524099	-8.7987404	8.7987404	-1.14437	554.28772	325.81223	228.47549	504.02835	50.25935	512.50262	359.62045	97.336716	152.88217	0.58780342	0.41219658	0.90932626	0.09067376	0.92461479	0.64879739	329.0145	1.0257862	0.041014899	4.512908	1.4903579	0.91396028	296.15625
0	OC1(C#Cc2ccccc2)Cc2ccccc21	98.5	10	0.5	1	5	3.0739305	7.8457646	552	22	12	29	33.8619	1.1676517	12	3	0.096774191	12	31	0	4	0.12903225	18	1	9.3504725	8.9032593	5.6687474	5.4451408	0	220.271	17	0	16	0	0	0	0	1	0	0	19	11.717332	10.717332	8.2786055	7.778605	0	0.56150466	5.2479277	92	1.4840127	1.0403492	-1.0403492	0.2035419	0.35762206	19.440624	38.388474	0	0	10.324173	0	0	28.926888	117.40131	0	0	0	0	7.7675405	0.9185971	0.69334728	0.034949716	0.08140289	0.30665275	0.046453174	204.1573	154.09575	7.7675405	18.091713	68.153275	10.324173	1.04	-1.04	1.04	-1.04	0.20384616	0.3576923	0.9185971	0.68341005	0.034949716	0.08140289	0.31658998	0.046453174	204.1573	151.88721	7.7675405	18.091713	70.361809	10.324173	0.20384616	0.3576923	12.055402	4.9382715	2.4197531	8.1440439	3.2455418	1.5555556	1.5548139	36.963516	13.118484	6.8493171	1	0	0	1	16	0	0	0	0	196.32756	0	13.566921	2.793478	25.385227	0	0	34.061146	9.5567245	18.868406	0	158.78867	0	0	6.7479801	0	25.385227	0	43.617874	0	177.65706	0	0	20.23	0.6790455	222.24901	324.38327	4.0110002	1.6744235	-109.71259	-642.36597	95.271149	-9.2825298	9.2825298	-0.15851	39.069828	6.7125607	-0.095464677	28.915716	0.000406496	-2.6575153	-0.60936052	2.9428997	0.05774074	1.1076063	29.011181	1.708226	-109.88424	-640.70276	69.575447	-9.1233902	9.1233902	-0.23027	0.33002514	2780.5522	3.5529318	1.5460013	-102.79212	-629.82837	85.61779	-9.4149303	9.4149303	-0.23579	474.42792	267.61099	204.87653	430.53738	43.890537	278.31543	213.07159	62.734463	65.243843	0.56407094	0.43183911	0.90748745	0.092512555	0.58663374	0.44911268	259.07315	0.94416606	0.091706432	3.5408344	1.4571812	1.0722734	233.29688
0	O=C(Oc1ccc(cc1)C(=O)C=Cc1ccc(N(C)C)cc1)c1ccccc1OC	98.5	18	0.5	1	9	3.984509	9.4660759	3077	45	18	53	75.441452	1.4234236	23	11	0.2	18	55	3	12	0.21818182	34	0	17.163111	15.082904	9.4276714	6.8807683	1	401.46198	30	0	25	0	0	0	1	4	0	0	32	21.509861	17.518297	14.473565	9.8989792	0	0.37005648	6	150	1.3290827	2.1010563	-2.1010563	0.14339098	0.16521856	59.498066	91.637138	0	8.458519	0	0	14.708499	158.98006	61.274521	0	0	0	29.637598	2.503756	0.89020377	0.59150928	0.075325742	0.10979624	0.40849069	0.034470502	379.8483	252.39592	32.141354	46.849854	174.30223	14.708499	2.099	-2.098	2.099	-2.098	0.14340162	0.16539562	0.89020377	0.59150928	0.075325742	0.10979624	0.40849069	0.034470502	379.8483	252.39592	32.141354	46.849854	174.30223	14.708499	0.14340162	0.16539562	24.638672	12.296376	7.2592592	17.421047	8.581953	5.0198736	4.9835539	63.644238	32.871761	11.799322	2	0	0	0	20	27.133842	0	0	0	331.40189	51.791122	0	4.8765001	25.12409	13.433075	0	0	57.281158	101.17825	0	229.36139	17.643185	13.243604	11.8528	47.724434	21.999775	3.1243138	20.043581	2.7567475	229.36139	31.07626	101.17825	55.84	0.70991951	426.69815	565.50354	5.5289998	3.8583722	-216.95816	-1585.3369	-32.595051	-8.0872698	8.0872698	-0.48484001	121.58708	23.413651	0.42642105	71.892296	0.10210161	-4.0709682	2.2039294	5.5611172	0.38139075	18.413988	71.465874	3.5436213	-217.45735	-1569.922	-42.518848	-8.3240499	8.3240499	-0.38231	0.75810248	14560.049	6.0222559	3.3547392	-201.68883	-1557.9894	-50.615719	-8.4107199	8.4107199	-0.64703	736.75189	429.26834	307.48358	673.97229	62.779621	901.03424	645.10052	121.78475	255.93367	0.58264977	0.41735023	0.91478866	0.085211344	1.2229818	0.87560081	446.20306	0.99023271	0.032525618	6.3453422	1.7200673	1.1443735	405.42188
0	Clc1ccc(N2N=C(C(=O)OCC)C(C2=O)C(Cl)C2(Cl)C(=O)N(N=C2C(=O)OCC)c2ccc(Cl)cc2Cl)c(Cl)c1	98.5	16	0.5	1	8	3.6532478	10.478436	5168	78	12	59	116.90134	1.9813786	18	12	0.19354838	12	62	6	12	0.19354838	44	0	25.57472	14.533015	14.122764	7.0896401	1	683.159	41	0	25	6	0	0	4	6	0	0	44	30.222885	16.239758	19.358534	8.8795586	0	0.29629606	6.4594316	220	1.6796627	3.215487	-3.215487	0.097071946	0.096641414	38.897194	100.22659	6.6995511	6.6995511	0	25.899061	29.416998	111.02478	147.90973	29.581947	18.842079	0	54.267685	5.0075121	0.80052793	0.63820916	0.10318192	0.19947207	0.36179084	0.096290149	459.88141	366.63373	59.275196	114.59126	207.83894	55.316059	3.214	-3.214	3.214	-3.214	0.097075298	0.096764155	0.80052793	0.63820916	0.10318192	0.19947207	0.36179084	0.096290149	459.88141	366.63373	59.275196	114.59126	207.83894	55.316059	0.097075298	0.096764155	33.884296	13.966942	6.5368943	32.333889	13.311879	6.2249713	10.498167	78.294273	33.821728	15.542565	6	0	0	0	23	73.109764	0	0	0	400.08377	87.12178	0	5.8382001	6.0035834	31.52199	122.17447	41.852516	4.4107962	33.326015	0	119.86153	0	307.0574	15.9107	117.44864	33.326015	10.41438	4.7258277	19.515921	105.85911	73.374504	301.54388	117.94	0.96424627	574.47266	708.49011	6.5609999	3.5440114	-365.83658	-3125.7791	-66.80201	-9.19415	9.19415	-1.20558	121.48687	40.644444	-3.3441663	57.402847	0.23100969	-0.91270268	0.65854853	8.092083	0.96192241	14.457935	60.747013	4.7386231	-361.53607	-3077.7097	-130.60478	-9.9794197	9.9794197	-1.51228	0.43442464	18381.354	5.1871386	3.4401884	-327.27383	-3069.9141	-111.16373	-9.0143204	9.0143204	-1.33504	876.25293	361.24405	515.00885	785.25183	91.001068	1161.0385	1655.2384	153.76479	494.20004	0.41226003	0.58773994	0.89614749	0.10385252	1.3250037	1.8889962	578.41412	1.2841711	0.33155328	3.9267933	2.5608835	2.2610736	531.98438
0	O=C(OCC)C=1N=NC(C)C=1C(=O)OCC	98.5	9	0.44444445	0.80000001	5	2.8368549	7.7165256	440	22	0	29	49.55645	1.7088431	13	9	0.31034482	0	29	4	9	0.31034482	25	0	9.4416342	6.9142137	4.9552741	2.9142137	1	225.224	16	0	10	0	0	0	2	4	0	0	16	12.129392	7.3009648	7.6125908	3.3248971	0	0.54356444	5	74	2.6281216	1.5550094	-1.5550094	0.20023809	0.20221294	38.388474	53.663681	0	8.9080906	0	14.708499	14.708499	56.243034	0	9.4210396	9.4210396	0	27.133842	5.0075121	0.74092007	0.4512828	0.13527295	0.25907993	0.5487172	0.12380698	176.04536	107.22646	32.141354	61.558353	130.37724	29.416998	1.571	-1.572	1.571	-1.572	0.20050924	0.19847329	0.74092007	0.4512828	0.13527295	0.25907993	0.5487172	0.12380698	176.04536	107.22646	32.141354	61.558353	130.37724	29.416998	0.20050924	0.19847329	14.0625	6.6666665	3.495199	10.708464	4.9760318	2.5697837	3.3303537	31.67631	21.279692	5.7056742	4	0	0	0	6	45.975922	0	0	0	134.55084	47.823612	0	0.51758999	0	21.004423	69.724205	46.263313	0	33.326015	0	0	0	99.978043	5.7052999	69.724205	33.326015	4.4107962	0	0	0	62.856941	99.978043	77.32	0.79552656	237.60371	283.1131	1.062	3.0320675	-136.7021	-779.9942	-76.150078	-11.18526	10.21497	-6.57866	77.138657	37.681335	-2.4863973	8.0643988	0.011931563	-0.57674146	-3.894309	28.866461	42.322674	6.4088397	10.550797	2.8332655	-137.23267	-772.74829	-107.65776	-11.20076	10.47836	-6.7364402	0.53340209	1766.0222	2.800211	3.1139205	-124.99179	-762.96539	-90.666771	-10.81705	10.17026	-6.5900898	432.89246	264.09442	168.798	367.39697	65.495483	410.13867	262.4809	95.296425	147.65776	0.61006939	0.38993061	0.84870267	0.15129736	0.94743776	0.60634208	253.35712	1.082889	0.13308044	2.5970464	1.8969098	0.94740742	207.98438
0	Brc1cc(Br)c(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C(F)(F)F)c(Br)c1	99	12	0.5	1	6	3.3822477	9.1142035	1649	44	11	34	70.651215	2.0779769	8	5	0.1388889	11	36	3	6	0.16666667	22	0	17.571245	7.7320509	9.2488613	3.4820509	0	556.966	26	3	14	0	3	0	6	0	0	0	28	19.223249	8.8174725	12.074406	4.6488485	0	0.41210872	5.8073549	142	1.672129	1.8960074	-1.8960074	0.2291096	0.14949504	26.252333	12.796158	30.637129	29.080677	0	0	9.0455017	142.76208	43.624847	18.842079	45.146946	5.6825762	6.6511192	0	0.94229972	0.70902681	0.033287399	0.057700295	0.29097316	0.024412896	349.14227	262.70966	12.333695	21.379198	107.8118	9.0455017	1.8940001	-1.8940001	1.8940001	-1.8940001	0.22914466	0.14941922	0.94229972	0.70902681	0.033287399	0.057700295	0.29097316	0.024412896	349.14227	262.70966	12.333695	21.379198	107.8118	9.0455017	0.22914466	0.14941922	20.727041	7.7879934	4.3795042	20.123489	7.5519834	4.2430825	5.8450866	47.395344	20.184656	9.8076506	4	0	0	1	14	33.945694	0	0	17.742489	259.23651	49.179329	0	6.8972998	32.897186	28.955841	0	0	0	50.111546	0	64.851616	0	226.23798	10.56264	0	113.43147	7.7595162	0	22.091396	85.826744	2.7567475	171.18829	80.919998	1.2220688	370.52145	455.75665	5.4287601	1.9994972	-245.2672	-1494.9076	46.127201	-8.9702597	8.9702597	-1.44911	56.775154	11.065864	3.6665404	37.228249	0.029804148	-2.3373899	-0.4909015	3.6270344	1.1000007	5.3151031	33.561707	2.6265526	-243.93307	-1496.3704	-5.5675902	-9.3128204	9.3128204	-1.67162	0.56391972	11580.893	4.5599146	2.182667	-222.64084	-1453.4202	13.45666	-8.9391603	8.9391603	-1.64227	628.56201	197.41542	431.14661	607.99896	20.56307	373.90482	816.59167	233.73117	442.68683	0.3140747	0.6859253	0.96728551	0.032714467	0.59485745	1.2991425	383.94342	1.6100191	0.049784869	3.8160102	1.9925665	0.85144812	345.9375
0	[S+2]([O-])([O-])(Oc1ccccc1C(C)C)c1ccc([N+](=O)[O-])cc1	99	11	0.45454547	0.83333331	6	3.2934315	8.6179113	1092	34	12	37	63.933414	1.7279302	15	7	0.18421052	12	38	1	7	0.18421052	25	0	12.909352	9.1961527	7.997345	5.092093	0	321.353	22	0	15	0	0	0	1	5	0	1	23	16.328062	10.543606	10.309367	6.7708569	0	0.4530769	5.523562	112	1.9299946	1.6217953	-1.6217953	0.18381605	0.15928617	62.826031	62.660931	11.512783	0	0	10.884152	0	2.2085397	86.514969	0	0	32.016521	38.876144	0	0.73405915	0.51907688	0.23054521	0.26594082	0.48092312	0.035395611	225.72325	159.61618	70.89267	81.776817	147.8839	10.884152	1.625	-1.6210001	1.625	-1.6210001	0.18338461	0.15916102	0.73405915	0.51907688	0.23054521	0.26594082	0.48092312	0.035395611	225.72325	159.61618	70.89267	81.776817	147.8839	10.884152	0.18338461	0.15916102	18.340265	7.7134986	4.75	14.959727	6.2266445	3.8055599	4.2340412	44.411896	26.046104	8.2990627	2	0	0	0	14	32.016521	0	0	0	197.91457	65.546997	0	3.4858999	8.545414	55.257305	8.583149	50.935009	3.185575	1.5507339	4.4107962	141.14548	0	74.652206	8.1441202	55.257305	8.545414	52.485741	12.839799	2.7567475	141.14548	0	75.235176	89.190002	0.82370627	307.50006	390.13058	3.9760001	1.7986108	-178.92621	-1167.0239	-59.665359	-9.2884398	9.2884398	-2.13694	45.921234	9.3725595	-7.3459802	37.368996	0.003005949	-7.7809978	1.1405543	4.2876382	1.1227013	-6.2515178	44.714977	3.1685255	-180.6274	-1155.2113	101.14183	-9.4512596	9.4512596	-2.4447899	0.22945091	4703.3794	3.8257258	2.3830814	-165.70378	-1135.7754	-72.964279	-9.37325	9.37325	-1.96429	544.47394	317.63931	226.83458	402.23047	142.24345	516.16388	367.69885	90.804741	148.46504	0.58338761	0.41661242	0.73875064	0.26124933	0.94800484	0.67532873	321.91656	1.1234891	0.11107994	3.4348702	1.8299639	1.1447961	286.03125
0	O=C(OC)c1ccccc1NC(=O)c1ccccc1	99	10	0.5	1	5	3.0929837	8.2045403	728	27	12	32	48.536037	1.5167512	13	6	0.18181819	12	33	2	6	0.18181819	19	0	10.420897	8.6961527	5.7586546	4.2380338	0	255.27299	19	0	15	0	0	0	1	3	0	0	20	13.664926	10.250712	9.2195454	6.1329932	0	0.5023343	5.321928	92	1.8800178	1.6502682	-1.6502682	0.17909053	0.19477656	27.206198	60.092724	0	8.6190128	0	27.65803	0	49.019615	61.274521	0	0	0	27.133842	2.6406472	0.78215933	0.53127819	0.11293419	0.21784069	0.46872178	0.1049065	206.21207	140.06862	29.774488	57.432518	123.57597	27.65803	1.653	-1.65	1.653	-1.65	0.17906836	0.19454545	0.78215933	0.53127819	0.11293419	0.21784069	0.46872178	0.1049065	206.21207	140.06862	29.774488	57.432518	123.57597	27.65803	0.17906836	0.19454545	15.39	7.6952662	4.2314048	10.563126	5.160316	2.7861178	2.8688982	38.57431	18.703691	7.3407679	2	0	0	1	12	27.133842	0	0	5.6825762	182.35196	36.861336	0	2.7255001	0	31.014997	10.999887	0	54.095581	35.383869	0	158.78867	0	2.7567475	7.21767	58.724319	0	0	6.37115	20.767498	158.78867	13.004248	35.383869	55.400002	0.73685145	263.64459	346.4375	2.7980001	2.1945689	-141.67484	-866.39233	-65.342133	-8.9960299	8.9960299	-0.53250998	64.639328	8.0785666	-1.535741	47.625225	0.01807679	-3.0366366	1.7698522	3.5704491	1.9069592	3.577157	49.160965	3.0794787	-141.98582	-863.73523	-60.656269	-9.2956696	9.2956696	-0.48010001	0.47016531	2972.5876	3.4124391	2.4845662	-130.9623	-850.36121	-65.725929	-8.8042097	8.8042097	-0.62537998	487.15973	298.71429	188.44545	430.24252	56.917229	493.77472	310.935	110.26882	182.83971	0.61317521	0.38682479	0.88316518	0.11683484	1.0135787	0.6382609	275.28848	1.0169606	0.026264494	3.2527249	2.1124983	0.52714717	251.01562
0	O=C(OCC)C(C(=O)C)C(=O)c1ccc(cc1)C(=O)C(C(=O)OCC)C(=O)C	99	15	0.46666667	0.875	8	3.6177676	9.315424	2208	45	6	50	73.646751	1.4729351	22	16	0.31999999	6	50	6	16	0.31999999	38	0	16.144302	12.878315	8.6779747	6.4676313	1	390.388	28	0	20	0	0	0	0	8	0	0	28	21.430357	14.016144	13.149172	7.8685741	0	0.37123233	5.8073549	132	2.7216585	2.6248603	-2.6248603	0.10673139	0.11985996	55.601711	72.55645	0	33.834076	0	29.416998	0	74.990707	49.019615	0	0	0	81.401527	5.0075121	0.71175265	0.52365452	0.21503954	0.28824738	0.47634548	0.073207825	286.00256	210.41936	86.409035	115.82603	191.40924	29.416998	2.622	-2.628	2.622	-2.628	0.10678871	0.11986301	0.71175265	0.52365452	0.21503954	0.28824738	0.47634548	0.073207825	286.00256	210.41936	86.409035	115.82603	191.40924	29.416998	0.10678871	0.11986301	26.035715	12.639889	7.3350697	19.335295	9.2758188	5.3373652	6.4053817	56.285446	33.630554	10.095863	6	0	0	0	14	81.401527	0	0	0	233.81888	68.258591	0	1.5886	0	38.241371	117.44864	41.852516	62.917175	0	0	70.572739	0	133.30406	9.6710997	165.17308	0	8.8215923	6.37115	0	70.572739	80.093887	133.30406	120.88	0.78191108	401.82858	499.27414	0.83200002	6.9634233	-235.31494	-1691.5726	-278.97385	-10.34109	10.34109	-1.21245	53.781685	9.0410738	-6.6201248	37.437511	0.14742698	-3.004349	1.4352021	3.3512428	0.88572228	2.3692265	44.057636	6.4955039	-236.11938	-1668.1038	-267.1257	-10.13623	10.13623	-1.28787	1.4798782	9114.7803	4.8319774	6.7100725	-219.33484	-1665.9749	-287.58768	-10.39528	10.39528	-1.2103699	677.72656	385.23764	292.48895	522.4928	155.2338	1010.0931	768.66095	92.748688	241.43213	0.56842631	0.43157366	0.77094924	0.22905077	1.4904139	1.1341755	416.86758	1.0735083	0.082173839	5.0075917	1.4965894	1.4354751	363.65625
0	O=C1N(CC(=O)C2(C)CCC(C)C2(C)C)C(=O)c2ccccc21	99	10	0.5	1	5	3.115072	8.7698956	1110	45	6	46	64.576416	1.4038351	23	7	0.14583333	6	48	3	7	0.14583333	39	0	14.18003	12.508072	8.1845446	6.8087306	0	313.397	23	0	19	0	0	0	1	3	0	0	25	16.991199	13.413849	10.698213	7.8912473	0	0.45137304	5.643856	130	1.7424235	1.6943097	-1.6943097	0.15481295	0.17405668	72.511559	43.201721	0	8.458519	0	25.899061	0	41.912434	99.500519	0	0	0	40.700764	0	0.79950958	0.54823047	0.12252454	0.20049042	0.4517695	0.077965878	265.58475	182.11371	40.700764	66.599823	150.07086	25.899061	1.6950001	-1.696	1.6950001	-1.696	0.15457228	0.17393868	0.79950958	0.54823047	0.12252454	0.20049042	0.4517695	0.077965878	265.58475	182.11371	40.700764	66.599823	150.07086	25.899061	0.15457228	0.17393868	17.811199	6.0637498	2.6159334	14.084927	4.7404323	2.027303	2.9029846	52.282238	29.997761	8.879777	3	0	0	0	16	40.700764	0	0	0	239.4099	34.357582	0	3.3141	0	19.329493	23.862217	18.439579	58.506378	0	0	70.572739	37.736813	133.30406	8.7102003	71.586647	3.1243138	4.4107962	6.37115	0	108.30955	34.644756	133.30406	54.450001	0.7121098	332.18457	440.09647	3.4579999	2.6806285	-169.85876	-1289.979	-76.379257	-9.8571701	9.8571701	-1.06881	75.623459	24.729618	-1.9360793	35.856945	0.11224471	-1.577365	-0.12297671	7.6726241	0.26645502	7.3750052	37.793026	2.9132843	-170.33182	-1274.1477	-69.58255	-10.08964	10.08964	-1.12253	0.4616105	4309.9507	3.7084186	2.4771798	-158.26729	-1267.9907	-106.87545	-9.8103704	9.8103704	-1.1361099	531.8208	328.362	203.4588	445.45178	86.369034	556.57361	345.06613	124.90319	211.50746	0.61742979	0.38257024	0.83759749	0.16240251	1.0465435	0.64883912	342.14542	0.99713683	0.10806118	3.6889412	1.4154201	1.2126532	314.29688
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1ccccc1)c1ccc(O)cc1	99	13	0.46153846	0.85714287	7	3.3539224	8.9966288	1453	43	12	37	61.061935	1.6503226	12	4	0.1	12	40	4	4	0.1	24	0	12.825487	9.850853	7.5800924	5.4314094	0	336.30298	25	0	18	0	0	0	2	5	0	0	28	17.551678	11.560114	12.075387	7.4494896	0	0.43513325	5.8073549	138	1.4652276	2.2180817	-2.2180817	0.12039088	0.16222617	6.4739256	57.811932	6.6995511	4.9049287	31.732224	12.949531	0	49.019615	61.274521	10.885262	0	5.9023595	40.700764	7.7675405	0.66550148	0.59282988	0.1836089	0.33449849	0.40717012	0.15088961	197.06973	175.55006	54.370663	99.052414	120.57209	44.681755	2.2179999	-2.217	2.2179999	-2.217	0.12037872	0.16238159	0.66550148	0.59282988	0.1836089	0.33449849	0.40717012	0.15088961	197.06973	175.55006	54.370663	99.052414	120.57209	44.681755	0.12037872	0.16238159	18.367348	7.5526471	3.3369722	12.797577	5.1761613	2.2587109	2.649693	45.891518	19.888483	8.7540836	5	0	0	1	12	51.586025	0	0	0	155.15205	62.117561	13.566921	1.5193	28.509541	18.961926	65.411842	0	31.458588	19.399862	0	158.78867	0	8.0001755	8.7170296	82.805412	44.785088	7.53511	14.897653	2.7567475	158.78867	18.961926	0	96.269997	0.81711924	296.12216	411.5715	1.76	4.2451406	-194.25996	-1294.2412	4.9507399	-8.9445	8.9445	-0.88975	89.692894	37.405346	-5.4833903	37.943062	0.14384377	-4.1573534	-0.3281292	5.1018901	0.6437844	9.4268808	43.426453	4.7195625	-194.77145	-1283.7219	-45.524349	-9.0663996	9.0663996	-0.74312001	0.58780271	5663.5518	4.1037326	4.2479372	-178.03229	-1265.2195	-31.43504	-8.9792099	8.9792099	-0.91339999	537.58173	255.47679	282.10492	374.53851	163.04321	566.64752	625.42664	26.628139	58.77911	0.47523341	0.52476662	0.69670993	0.3032901	1.0540677	1.1634076	318.95312	1.1553081	0.049775086	4.0926619	1.6645644	0.91308647	291.09375
0	O(C)c1ccc(cc1)c1[nH0]cc2ccccc2c1	99.199997	11	0.45454547	0.83333331	6	3.1375964	8.0099335	633	27	16	31	41.474369	1.3378829	13	3	0.090909094	17	33	0	3	0.090909094	16	0	10.128964	9.2735023	5.8589211	4.7647429	0	235.286	18	0	16	0	0	0	1	1	0	0	20	12.372033	10.957819	8.8645048	6.8409014	0	0.53921634	5.321928	94	1.5246869	1.0358423	-1.0358423	0.080684818	0.33587345	46.160652	70.608086	0	0	0	0	0	38.973251	73.529427	0	0	0	5.6825762	2.503756	0.96552509	0.50825465	0.034474902	0.034474902	0.49174535	0	229.27142	120.68901	8.1863317	8.1863317	116.76874	0	1.035	-1.035	1.035	-1.035	0.08115942	0.33623189	0.96552509	0.50825465	0.034474902	0.034474902	0.49174535	0	229.27142	120.68901	8.1863317	8.1863317	116.76874	0	0.08115942	0.33623189	13.005	5.9698215	2.9629629	8.7901516	3.9323697	1.9146518	1.9203403	38.730309	17.447691	7.3528109	1	0	0	0	14	5.6825762	0	0	0	204.86	17.661827	0	3.9103999	10.999887	16.78553	0	0	0	35.383869	0	187.09126	0	5.2434282	7.3730998	0	27.785418	0	5.2434282	11.088251	176.00302	0	35.383869	22.120001	0.6882202	237.45775	341.87604	3.809	1.2479527	-119.39822	-725.59644	40.083912	-8.4888401	8.4888401	-0.63349003	62.967773	7.4837971	-0.10687527	47.884434	0.002950888	-1.6538126	0.091340609	5.1221209	0.051532175	2.3831313	47.99131	1.3546535	-119.56597	-722.45343	31.875299	-8.40275	8.40275	-0.67517	0.32841018	3307.7219	3.7494404	1.2409097	-110.60007	-710.63776	34.66798	-8.6298304	8.6298304	-0.75041997	472.49597	301.15393	166.31192	455.58429	16.911669	311.69431	172.13284	134.84201	139.56148	0.63736826	0.3519859	0.96420783	0.035792198	0.65967613	0.36430541	266.72357	0.98536211	0.014201726	3.9762025	1.4094079	0.47384802	238.78125
0	N(=Nc1ccccc1NNc1ccccc1)c1ccccc1	99.199997	13	0.46153846	0.85714287	7	3.4551842	8.6041098	1203	28	18	38	52.362595	1.3779631	16	5	0.125	18	40	1	6	0.15000001	21	0	11.977331	10.082904	7.0459309	5.6487174	1	288.354	22	0	18	0	0	0	4	0	0	0	24	15.037323	12.208896	10.915816	8.2828226	0	0.46637034	5.5849624	108	1.3971889	1.4487022	-1.4487022	0.10155644	0.152832	6.6995511	73.11451	23.937576	0	0	0	0	73.529427	98.03923	18.842079	0	7.7507091	0	0	0.97432804	0.65635264	0.025671989	0.025671989	0.34364736	0	294.16238	198.16144	7.7507091	7.7507091	103.75163	0	1.449	-1.451	1.449	-1.451	0.10144927	0.15230875	0.97432804	0.65635264	0.025671989	0.025671989	0.34364736	0	294.16238	198.16144	7.7507091	7.7507091	103.75163	0	0.10144927	0.15230875	16.84375	9.333333	5.5514975	11.257335	6.1063085	3.5761232	3.1245799	46.748688	18.811312	8.8761311	2	0	0	2	14	18.842079	0	0	18.842079	221.31892	26.798204	0	5.5409999	0	35.776459	0	0	0	33.326015	0	247.00458	0	11.02699	9.0747404	0	33.326015	0	0	46.803448	247.00458	0	0	48.779999	0.69554394	301.91309	414.57336	4.9980001	1.5469629	-145.21291	-996.68585	164.32635	-8.5813904	8.5813904	-0.40823999	72.71727	7.1986589	0.94892311	48.13126	0.027139278	-0.035028953	-0.538872	4.6058292	0.92928994	13.293258	47.182335	1.8197356	-145.38568	-994.31183	143.68312	-8.7074604	8.7074604	-0.49234	0.072429255	4248.9727	3.8386543	1.3175751	-131.15198	-970.01874	164.96616	-8.5649004	8.5649004	-0.48293999	572.11475	315.62857	256.48618	567.95679	4.1579561	457.34583	372.16144	59.142418	85.184387	0.55168754	0.44831246	0.99273229	0.007267696	0.79939526	0.65050137	332.08887	0.99058807	0.12700845	3.3962245	2.2939825	1.2103548	291.09375
0	OC12CCCCCC2c2ccccc21	99.5	6	0.33333334	0.5	4	2.4124548	7.3417611	265	24	6	30	35.101002	1.1700333	16	1	0.03125	6	32	0	1	0.03125	26	0	8.3694992	7.9222851	5.6401091	5.416502	0	188.26999	14	0	13	0	0	0	0	1	0	0	16	9.5960121	8.5960121	6.8223152	6.3223152	0	0.64206427	5	80	1.8207574	0.88490522	-0.88490522	0.23803866	0.43320203	46.919247	17.061544	0	0	10.324173	0	0	21.819706	75.123558	0	0	0	0	7.7675405	0.89893788	0.58492506	0.043390259	0.10106212	0.41507497	0.057671864	160.92406	104.7108	7.7675405	18.091713	74.304962	10.324173	0.88800001	-0.88300002	0.88800001	-0.88300002	0.23761262	0.43374857	0.89893788	0.58492506	0.043390259	0.10106212	0.41507497	0.057671864	160.92406	104.7108	7.7675405	18.091713	74.304962	10.324173	0.23761262	0.43374857	9.2421875	3.25	1.2222222	7.711412	2.6707573	0.99273103	1.4710935	34.350689	17.491312	5.6869869	1	0	0	1	13	0	0	0	0	148.90207	0	13.566921	3.247	25.385227	0	0	0	6.37115	0	4.4107962	70.572739	94.342026	0	5.62818	0	25.385227	0	10.781946	0	164.91476	0	0	20.23	0.67094493	179.01576	280.60425	3.1919999	1.931053	-95.621902	-590.89056	-22.70578	-9.3323603	9.3323603	0.52758998	182.16537	107.50721	0.75920433	53.699615	0.52741146	0.21867061	-2.1655583	21.829281	0.0399643	0.76741326	52.940411	1.1870391	-95.548439	-610.50317	150.78729	-9.0408497	9.0408497	0.092739999	0.26955119	1053.6581	2.3656979	1.7885039	-90.216309	-582.5199	-20.105021	-9.10987	9.10987	0.20544	377.0882	278.59674	98.491455	352.19418	24.893997	247.39391	86.967957	180.10529	160.42595	0.73881054	0.26118943	0.93398362	0.066016383	0.6560638	0.23063028	212.39253	0.93361843	0.32732749	2.037286	1.5287882	1.165583	201.65625
0	Brc1cccc(NC(=O)c2[nH0]c(Cl)c[nH0]c2)c1	99.5	9	0.44444445	0.80000001	5	3.0390334	7.8595505	552	22	12	24	47.578979	1.9824575	7	3	0.12	12	25	1	3	0.12	12	0	10.864632	5.9641018	5.8653803	2.6487174	0	312.55399	17	1	11	1	0	0	3	1	0	0	18	12.250712	7.1293921	8.1478672	3.7828231	0	0.54234898	5.1699252	84	1.7818691	1.3512245	-1.3512245	0.20439728	0.23742481	8.9517593	59.084148	15.710309	8.6190128	0	12.949531	0	36.764713	85.4617	0	0	5.6825762	19.249496	0.13689101	0.84949738	0.5830937	0.099239737	0.15050265	0.4169063	0.051262911	214.59164	147.29538	25.068964	38.018494	105.31476	12.949531	1.351	-1.351	1.351	-1.351	0.20429312	0.23760177	0.84949738	0.5830937	0.099239737	0.15050265	0.4169063	0.051262911	214.59164	147.29538	25.068964	38.018494	105.31476	12.949531	0.20429312	0.23760177	13.432098	6.25	4	11.766109	5.4265218	3.448559	3.7558262	33.35955	13.620449	7.0103908	3	0	0	1	9	24.932074	0	0	5.6825762	179.29199	35.35939	0	3.2444	0	56.840595	0	0	26.618963	0	0	111.12833	0	87.859482	7.0201201	23.862217	33.57106	0	2.7567475	26.894382	105.00145	5.2587838	85.102737	54.880001	1.0000726	252.61014	312.53131	2.38153	2.7033739	-137.52605	-708.96405	50.259441	-9.1891003	9.1891003	-1.40055	51.846966	6.9666429	3.6599007	39.955143	0.00095033	-4.9722052	1.6521962	3.2457094	0.89607602	0.026325852	36.295242	2.7399457	-136.57816	-705.30157	38.530281	-9.0911398	9.0911398	-1.5579	0.47096047	5709.4414	4.2739978	2.7491484	-124.03776	-690.84003	36.99501	-9.07055	9.07055	-1.44864	469.33401	189.10028	280.23373	403.27252	66.061485	255.47449	378.59576	91.133446	123.12128	0.40291196	0.59708804	0.85924423	0.1407558	0.54433405	0.80666596	259.90668	1.3135971	0.000068	3.4591587	1.4122876	0.028524313	237.9375
0	Brc1cc([N+](=O)[O-])c(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1	99.5	9	0.44444445	0.80000001	5	3.0075727	8.9317675	1208	37	16	38	65.021767	1.7110991	14	7	0.175	16	40	1	7	0.175	23	0	14.532833	10.041451	7.9529324	5.342093	0	392.20499	24	1	17	0	0	0	1	5	0	0	26	17.430357	11.438793	11.363081	7.0873537	0	0.43739632	5.7004399	128	1.8351313	1.9817146	-1.9817146	0.15229084	0.23403665	42.307968	33.885735	33.834076	8.458519	10.324173	0	6.6995511	98.769875	43.624847	0	0	0	33.931049	12.775052	0.80367315	0.58254623	0.14388336	0.19632685	0.41745377	0.052443486	260.88101	189.10083	46.7061	63.729824	135.51003	17.023724	1.984	-1.9809999	1.984	-1.9809999	0.15221775	0.23422514	0.80367315	0.58254623	0.14388336	0.19632685	0.41745377	0.052443486	260.88101	189.10083	46.7061	63.729824	135.51003	17.023724	0.15221775	0.23422514	18.781065	7.7091413	4.0655999	14.923692	6.0604258	3.1714983	3.7684968	47.4151	21.682898	9.1389627	1	0	0	1	13	0	0	0	0	207.99004	87.93071	13.566921	5.1192398	25.385227	7.0856161	0	50.935009	24.980858	19.014692	4.4107962	108.91421	0	120.6063	9.1020203	26.100309	25.385227	50.935009	34.635082	5.811852	105.85911	0	112.60612	92.330002	0.9143874	324.61084	428.92651	3.878	6.5368209	-196.23946	-1325.8967	-4.2049499	-9.3424702	9.3424702	-0.73174	39.883377	6.1875243	-4.9841676	20.732281	0.14288987	-10.772435	0.78757221	3.3583481	0.86884218	8.6747608	25.716448	6.3858128	-196.51591	-1316.689	-32.366039	-9.4021101	9.4021101	-0.98277003	2.0310836	5369.3076	3.7000072	6.3696165	-182.51627	-1305.1698	-35.87006	-9.4224501	9.4224501	-0.88230997	589.55371	269.0751	320.47864	475.63721	113.91652	533.84497	634.86823	51.403553	101.02322	0.45640469	0.54359531	0.80677503	0.193225	0.90550691	1.0768623	354.88181	1.2313524	0.18838578	2.8389235	2.4239471	1.2321901	318.51562
0	O=C(C=COC(=O)c1ccccc1)CCc1ccccc1	99.5	14	0.5	1	7	3.6034091	8.4338379	1178	25	12	37	48.936237	1.322601	16	7	0.18421052	12	38	3	8	0.21052632	23	0	11.567162	10.342417	6.7485571	5.9004827	0	280.323	21	0	18	0	0	0	0	3	0	0	22	14.916003	12.208896	10.25402	8.1910715	0	0.46827638	5.4594316	98	1.5089151	1.4840753	-1.4840753	0.20095348	0.19716315	40.226299	69.689514	0	8.458519	0	14.708499	0	35.419662	98.03923	0	0	0	29.637598	0	0.85027283	0.55066806	0.10006639	0.14972718	0.44933197	0.049660791	251.83322	163.0965	29.637598	44.346096	133.08284	14.708499	1.487	-1.488	1.487	-1.488	0.2004035	0.19690861	0.85027283	0.55066806	0.10006639	0.14972718	0.44933197	0.049660791	251.83322	163.0965	29.637598	44.346096	133.08284	14.708499	0.2004035	0.19690861	17.355371	9.9039783	6.7429762	11.86419	6.629189	4.440485	3.7452359	44.754688	21.323313	8.3654852	2	0	0	0	16	27.133842	0	0	0	231.98598	25.670774	0	3.55897	0	13.433075	34.862103	0	30.233366	18.868406	0	213.77606	18.868406	0	8.0767498	58.724319	0	0	6.37115	0	251.51288	13.433075	0	43.369999	0.70515084	296.17932	397.53622	3.5899999	5.594276	-151.09686	-951.44232	-40.941391	-9.5106096	9.5106096	-0.42482001	70.734268	12.13776	0.89849448	40.936115	0.092429429	-4.0073113	0.45962173	3.2389174	0.52829397	13.869421	40.037621	5.0593586	-151.44337	-942.44427	-45.546558	-9.3956604	9.3956604	-0.36895999	1.0632718	5487.9419	4.424614	5.0969567	-141.30701	-934.48639	-46.188782	-9.6462803	9.6462803	-0.43483001	549.3761	323.89584	225.48024	481.67947	67.696609	481.63309	335.51462	98.415588	146.1185	0.58957034	0.41042969	0.8767755	0.12322453	0.87669104	0.61071938	323.22644	0.98439896	0.036165833	4.4300504	1.4107175	0.84247673	284.76562
0	O=[N+]([O-])c1ccc(cc1)C(=O)OCC1CC2(C)CCC1C2(C)C	99.5	12	0.5	1	6	3.4415169	8.7121449	1306	38	6	46	66.983276	1.4561582	23	8	0.16666667	6	48	2	8	0.16666667	40	0	13.872735	11.792529	8.1609058	6.8752275	0	317.38498	23	0	18	0	0	0	1	4	0	0	25	16.828062	12.543606	10.743819	7.7701864	0	0.45137304	5.643856	128	1.4696602	1.5829293	-1.5829293	0.18561986	0.19656371	99.229912	44.571644	0	0	0	21.408051	0	50.613747	56.243034	0	0	0	47.497971	2.503756	0.7782774	0.48703519	0.15525202	0.22172259	0.51296479	0.066470571	250.65834	156.85851	50.001724	71.409775	165.20961	21.408051	1.5880001	-1.58	1.5880001	-1.58	0.18513854	0.19683544	0.7782774	0.48703519	0.15525202	0.22172259	0.51296479	0.066470571	250.65834	156.85851	50.001724	71.409775	165.20961	21.408051	0.18513854	0.19683544	17.811199	6.3786983	3.1327875	14.623865	5.1873021	2.529211	3.2981915	51.324238	29.273762	8.6472406	1	0	0	0	17	13.566921	0	0	0	231.59694	57.842854	0	4.2140002	0	14.83108	10.999887	71.861267	35.869385	0	0	70.572739	56.605217	102.73479	8.6097898	41.94772	0	59.756599	3.185575	2.7567475	127.17796	28.671722	99.978043	72.120003	0.73815584	322.06812	429.97015	4.8629999	4.6255412	-178.10396	-1281.7965	-69.069389	-10.69363	10.69363	-1.60851	90.648407	29.141291	-2.8537886	46.407593	0.00380667	-5.1235051	0.77101827	6.7018838	0.19878857	7.6228113	49.261383	4.6276803	-178.60078	-1268.4446	-26.85688	-10.53092	10.53092	-1.71461	1.1269659	5841.1299	4.2899799	4.7608361	-165.73819	-1260.5198	-83.793358	-10.8229	10.8229	-1.6545	552.67487	359.28345	193.3914	433.70401	118.97083	570.54211	305.55841	165.89204	264.98367	0.65008104	0.34991896	0.78473634	0.21526369	1.0323287	0.55287194	342.73355	1.0419945	0.098030634	3.8155162	1.4690856	1.1946322	304.59375
0	O=C(Nc1ccccc1)C1CCCCC1=CCc1ccccc1	99.800003	13	0.46153846	0.85714287	7	3.4407332	8.7435036	1308	31	12	46	57.803261	1.2565926	23	5	0.10416666	12	48	2	6	0.125	34	0	13.371985	12.463737	8.4151201	7.7109962	0	305.42099	23	0	21	0	0	0	1	1	0	0	25	15.907567	14.200459	11.3265	9.9326534	0	0.45137304	5.643856	114	1.4632884	1.5208176	-1.5208176	0.15277162	0.21412766	53.618797	46.919247	0	8.6190128	12.949531	0	0	61.523602	121.20399	0	0	0	13.566921	0.13689101	0.91632599	0.61666554	0.043020967	0.083673984	0.38333446	0.04065302	291.88464	196.4314	13.703812	26.653343	122.10659	12.949531	1.526	-1.52	1.526	-1.52	0.15203145	0.21447368	0.91632599	0.61666554	0.043020967	0.083673984	0.38333446	0.04065302	291.88464	196.4314	13.703812	26.653343	122.10659	12.949531	0.15203145	0.21447368	17.811199	9.4746094	5.5	13.203322	6.920228	3.972203	3.9726088	54.198238	26.761761	9.5906458	1	0	0	1	19	13.566921	0	0	5.6825762	259.56152	19.649082	0	4.9843702	0	23.269535	23.862217	0	7.5963712	22.05398	0	194.07503	75.473625	2.7567475	9.5258703	23.862217	0	4.4107962	6.37115	20.767498	288.41705	5.2587838	0	29.1	0.66198051	318.53799	461.37457	4.5159998	3.1090205	-153.18089	-1173.4171	8.7055101	-8.7693701	8.7693701	0.32087001	55.319698	12.029641	-0.98813581	46.192856	0.021513619	-3.348578	0.28192624	5.5983572	0.15492436	-8.8045979	47.180992	2.5809069	-153.45502	-1162.9705	25.18582	-8.6856098	8.6856098	0.21718	0.51572359	4256.2466	3.7330511	3.0132179	-143.01505	-1153.8109	12.04412	-8.7394304	8.7394304	0.15873	584.06598	366.93527	217.13074	568.79327	15.272732	559.94324	330.03873	149.80453	229.9045	0.62824279	0.37175718	0.97385103	0.026148984	0.95869851	0.56507093	359.38556	0.92934644	0.20278753	3.0029004	2.4293582	1.3522643	328.64062
0	Cc1ccc2c3ccccc3c3ccccc3c2c1	100	8	0.375	0.60000002	5	2.707185	8.245574	600	35	18	33	32.451416	0.9833762	14	1	0.027777778	21	36	0	1	0.027777778	15	0	10.850853	10.850853	6.6427345	6.6427345	0	242.321	19	0	19	0	0	0	0	0	0	0	22	12.819627	12.819627	9.3433371	9.3433371	0	0.53475124	5.4594316	108	1.6499951	0.76695639	-0.76695639	0.081676729	0.079728179	12.796158	46.919247	0	0	0	0	0	34.207455	134.80394	0	0	0	0	0	1	0.7389226	0	0	0.26107743	0	228.72681	169.0114	0	0	59.715405	0	0.76700002	-0.76700002	0.76700002	-0.76700002	0.082138203	0.079530641	1	0.7389226	0	0	0.26107743	0	228.72681	169.0114	0	0	59.715405	0	0.082138203	0.079530641	12.719008	5.0800781	2.0860119	8.4413738	3.2866976	1.3228099	1.4602233	42.775101	15.304898	7.9758739	0	0	0	0	19	0	0	0	0	218.76167	0	0	5.4546199	0	0	0	0	3.185575	0	0	209.51282	0	33.326015	8.3697004	0	0	0	3.185575	15.437786	194.07503	0	33.326015	0	0.65607274	228.72681	369.3508	6.0718999	0.35395196	-113.80997	-778.11365	68.04863	-8.55305	8.55305	-0.44959	78.368523	4.1541266	0.62616581	62.407528	0.0000714	-0.000897053	-0.67315406	12.570622	0.11536267	-0.090672016	61.781361	0.066128664	-113.85725	-772.8681	69.405731	-8.4835501	8.4835501	-0.60005999	0.023781518	2356.0312	3.1181355	0.34846091	-106.94666	-765.00824	59.211262	-8.6683302	8.6683302	-0.54907	465.9043	228.32043	237.58386	465.9043	0	175.12178	182.22682	9.2634211	7.1050439	0.49005866	0.50994134	1	0	0.375875	0.39112499	267.30322	0.90884572	0.005889718	2.8614507	2.3486569	0.2196006	266.625
0	Clc1ccc(cc1)C(CC=O)=C(C#N)C#N	100	8	0.5	1	4	2.8246763	7.719624	445	22	6	23	39.370892	1.7117778	7	5	0.2173913	6	23	2	6	0.26086956	13	2	9.030427	6.5938582	4.8330317	3.583169	1	230.65399	16	0	12	1	0	0	2	1	0	0	16	11.966255	7.9662552	7.7230754	5.0244045	0	0.54356444	5	72	2.5660772	0.9811185	-0.9811185	0.13478339	0.30647528	21.751831	17.061544	65.57782	0	0	0	0	28.926888	54.091755	0	35.484978	0	0	13.566921	0.94262528	0.55852818	0.057374697	0.057374697	0.44147184	0	222.89482	132.07054	13.566921	13.566921	104.3912	0	0.98100001	-0.98199999	0.98100001	-0.98199999	0.13455658	0.3065173	0.94262528	0.55852818	0.057374697	0.057374697	0.44147184	0	222.89482	132.07054	13.566921	13.566921	104.3912	0	0.13455658	0.3065173	14.0625	7.3499999	4.0767999	9.5705509	4.8599629	2.6375268	2.9070327	30.969551	10.350449	6.3882856	3	0	0	0	13	49.051899	0	0	0	182.42728	0	0	2.756068	0	0	44.007435	95.322205	3.185575	3.185575	0	77.258919	18.868406	39.148643	6.0619001	23.862217	62.118713	0	39.574642	6.6861815	89.441139	0	59.293865	64.650002	0.79899567	236.46175	288.6799	2.099	5.0358477	-118.74242	-622.92401	64.239082	-9.9356098	9.9356098	-1.04588	33.392941	2.5405641	-0.91373968	21.804373	0.014001447	-3.6478453	0.012297904	2.6389151	0.094038099	6.3827887	22.718111	4.6417503	-118.00042	-615.73688	61.998901	-10.08849	10.08849	-1.19372	0.81005168	2343.3884	3.1874373	5.2765274	-106.73438	-605.73108	70.504936	-9.74016	9.74016	-1.19301	428.22147	190.87889	237.34258	404.70865	23.512814	187.25218	233.0704	46.463684	45.818218	0.44574806	0.55425191	0.9450919	0.054908067	0.43727887	0.5442754	245.38295	1.0847925	0.23930526	2.3658185	1.4141437	1.1573309	212.625
0	O=C(C=Cc1oc(cc1)c1ccccc1)c1occc1	100	12	0.5	1	6	3.3970928	8.302495	935	24	16	32	42.738693	1.3355842	12	4	0.11764706	16	34	2	5	0.14705883	16	0	10.652948	9.4282036	6.2395916	5.1873927	1	264.28	20	0	17	0	0	0	0	3	0	0	22	13.786246	11.372033	9.8264999	7.5244045	0	0.49991596	5.4594316	102	1.3710879	1.5754939	-1.5754939	0.14023319	0.29177415	2.2085397	65.424133	21.182425	8.458519	8.458519	0	0	73.529427	61.274521	0	0	0	13.566921	5.0075121	0.89567018	0.59194195	0.071685374	0.10432982	0.40805808	0.032644447	232.07756	153.37837	18.574432	27.032953	105.73213	8.458519	1.5779999	-1.576	1.5779999	-1.576	0.14005069	0.29187816	0.89567018	0.59194195	0.071685374	0.10432982	0.40805808	0.032644447	232.07756	153.37837	18.574432	27.032953	105.73213	8.458519	0.14005069	0.29187816	14.917356	7.3198571	4.0233746	9.4625282	4.5196533	2.4354064	2.1383672	40.327515	17.908484	7.7734842	1	0	0	0	13	13.566921	0	0	0	198.16046	38.841591	0	4.4356999	0	5.6876111	0	0	34.759857	19.014692	0	204.97267	17.643185	0	7.6216502	42.876907	0	0	10.897642	8.6343956	196.33827	23.330795	0	43.349998	0.7284618	259.1105	362.79184	3.3340001	2.0728526	-143.03773	-852.4342	28.22505	-8.4374199	8.4374199	-0.84412998	38.826279	8.6369667	-0.58355492	23.406654	0.058250144	-4.3303466	-0.12853749	2.290941	0.18884782	4.5620055	23.990208	2.2171154	-143.3667	-846.19702	-6.8062801	-8.4215403	8.4215403	-0.65012002	0.79864955	4749.8223	4.2394209	2.1649446	-133.40175	-835.43915	7.7087998	-8.5623398	8.5623398	-0.83143002	517.69745	293.41422	224.2832	483.04437	34.653038	463.00766	353.47031	69.131027	109.53733	0.56676781	0.43323222	0.93306315	0.066936858	0.89435959	0.68277395	290.1636	1.0219274	0.012929879	4.4522967	1.3742787	0.50626898	258.60938
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C)c1ccccc1	100	15	0.46666667	0.875	8	3.6366601	10.067188	3725	82	6	46	81.890831	1.7802355	10	12	0.26086956	6	46	1	12	0.26086956	39	0	16.797747	9.4641018	8.7322063	4.7767091	0	567.23895	36	0	17	0	17	0	1	1	0	0	36	28.974691	10.267585	15.659702	5.7658553	0	0.30954343	6.1699252	198	3.4288316	4.1422701	-4.1422701	0.11113149	0.083153874	12.796158	28.738277	0	8.6190128	0	12.949531	24.677876	20.956217	61.274521	0	202.44681	0	13.566921	0.13689101	0.86707342	0.77268398	0.03548719	0.13292657	0.22731601	0.097439378	334.83099	298.38135	13.703812	51.331219	87.780853	37.627407	4.1409998	-4.1430001	4.1409998	-4.1430001	0.11108428	0.083031617	0.86707342	0.77268398	0.03548719	0.13292657	0.22731601	0.097439378	334.83099	298.38135	13.703812	51.331219	87.780853	37.627407	0.11108428	0.083031617	34.027779	10.194003	5.2800002	28.364195	8.4509296	4.3604107	6.6584392	47.958931	33.001068	8.2757311	1	0	0	1	33	13.566921	0	0	5.6825762	344.4837	12.949531	0	6.9686999	18.01075	25.78681	23.862217	0	3.185575	0	0	88.215919	3.9819686	287.64795	8.3794699	23.862217	254.32193	38.538776	7.1675434	0	88.215919	5.2587838	33.326015	29.1	1.2108201	386.1622	468.47501	9.5551996	3.9574442	-480.89981	-3468.9226	-797.42657	-9.7952099	9.7952099	-1.1004699	53.80722	7.1104536	7.1663885	31.232327	0.003605408	7.4716763	0.50550419	3.6036448	1.2824178	11.351686	24.065937	4.2390914	-476.74432	-3390.4746	-747.05408	-9.7104797	9.7104797	-1.75735	0.43539906	8964.5078	3.975394	3.7736313	-438.54623	-3333.5732	-847.48785	-9.9781904	9.9781904	-1.5829	617.95056	176.01389	441.93668	582.43732	35.513271	728.87354	1830.9436	265.92279	1102.0702	0.28483489	0.71516508	0.94253057	0.057469439	1.1795013	2.962929	403.40796	1.6278044	0.10294253	3.6507888	2.0321419	1.1713431	348.46875
0	O=C(NC(c1ccccc1)=C(NC(=O)c1ccccc1)c1ccccc1)c1ccccc1	100	13	0.46153846	0.85714287	7	3.3980689	9.769166	2784	48	24	54	74.050491	1.3713053	22	8	0.14035088	24	57	3	9	0.15789473	30	0	17.363503	15.547006	10.300982	8.8927345	0	418.496	32	0	28	0	0	0	2	2	0	0	35	22.175152	18.760939	15.720346	12.932653	0	0.3597711	6.129283	162	1.5105896	2.3179295	-2.3179295	0.11060819	0.13803166	8.8341589	98.706825	0	17.238026	0	25.899061	0	49.019615	196.07846	0	0	0	27.133842	0.27378201	0.87403417	0.64394176	0.064765297	0.1259658	0.35605824	0.061200507	369.87708	272.50571	27.407623	53.306686	150.67807	25.899061	2.3180001	-2.3180001	2.3180001	-2.3180001	0.11044004	0.13805005	0.87403417	0.64394176	0.064765297	0.1259658	0.35605824	0.061200507	369.87708	272.50571	27.407623	53.306686	150.67807	25.899061	0.11044004	0.13805005	25.103674	13.185255	7.25	16.699472	8.6453838	4.705431	4.5116668	67.753448	27.286554	12.872019	2	0	0	2	24	27.133842	0	0	11.365152	325.00406	39.298164	0	5.3723998	36.0215	10.517568	0	0	60.466732	0	0	358.37717	0	0	12.75144	47.724434	0	36.0215	12.7423	5.513495	352.86368	10.517568	0	58.200001	0.69686794	423.18378	600.53845	6.5739999	6.5184956	-214.19212	-1822.922	105.73564	-8.11835	8.11835	-0.17118999	124.1851	13.592179	1.1635081	76.792664	0.068612508	-6.0704241	1.7506602	7.6386614	0.58245093	24.342319	75.62915	5.0017486	-214.49509	-1802.0658	60.32531	-8.7860899	8.7860899	-0.24739	0.97269148	7833.1235	4.3263516	5.7130985	-197.97942	-1783.9686	60.012489	-8.2289696	8.2289696	-0.29207	723.70813	413.66684	310.04129	688.40259	35.305538	958.87976	718.67572	103.62556	240.20404	0.57159346	0.42840654	0.9512158	0.048784219	1.3249537	0.99304634	454.89578	0.9831422	0.08415857	3.8710539	2.5275152	1.1229966	425.67188
0	O=C(Nc1ccccc1)C(=O)C	100	7	0.42857143	0.75	4	2.6459539	6.8380055	212	13	6	21	33.180016	1.5800008	9	4	0.19047619	6	21	2	4	0.19047619	13	0	6.703248	5.3867512	3.5689318	2.6606836	1	163.17599	12	0	9	0	0	0	1	2	0	0	12	8.9746914	6.2675848	5.6983771	3.7271802	0	0.65002245	4.5849624	54	2.2250485	1.1289978	-1.1289978	0.25817427	0.28324643	38.243385	21.326929	0	8.6190128	8.458519	12.949531	0	24.509808	36.764713	0	0	0	27.133842	0.13689101	0.72674263	0.49704695	0.1530837	0.27325734	0.50295305	0.12017365	129.46385	88.54525	27.270733	48.678783	89.597382	21.408051	1.1289999	-1.1289999	1.1289999	-1.1289999	0.25775021	0.28343666	0.72674263	0.49704695	0.1530837	0.27325734	0.50295305	0.12017365	129.46385	88.54525	27.270733	48.678783	89.597382	21.408051	0.25775021	0.28343666	10.083333	4.8888888	3.515625	6.8251495	3.1769259	2.2117169	1.8069162	24.545137	12.414863	4.6560125	2	0	0	1	6	27.133842	0	0	5.6825762	108.45092	28.107601	0	1.2141	0	28.957146	47.724434	0	0	0	0	88.215919	0	36.082764	4.5752702	47.724434	0	0	0	20.767498	88.215919	10.946395	33.326015	46.169998	0.73901421	178.14264	220.80225	0.75199997	4.9302111	-92.071533	-440.83609	-37.259319	-9.0200195	9.0200195	-0.41470999	30.981894	4.2864566	2.0345447	24.246027	0.000773446	-4.6176448	0.86946785	1.8659675	3.4419363	-0.28679922	22.211483	4.4062719	-92.305466	-438.11563	-35.983742	-8.9145498	8.9145498	-0.41556001	0.87969476	1247.8628	2.765383	4.6197186	-84.736519	-429.38879	-45.08704	-8.9655895	8.9655895	-0.44667	357.29541	210.59204	146.70337	269.23386	88.061546	237.75841	165.6281	63.888664	72.130302	0.58940595	0.41059405	0.75353295	0.24646705	0.66543931	0.4635607	187.37968	0.97673625	0.010220165	2.7658548	1.3580648	0.27961361	167.0625
0	O=[N+]([O-])c1ccccc1C(O)C(O)c1ccccc1	100	9	0.44444445	0.80000001	5	2.9981515	8.2163019	694	29	12	32	50.591316	1.5809786	13	6	0.18181819	12	33	1	6	0.18181819	20	0	10.00899	7.850853	5.7538705	4.6487174	0	259.26099	19	0	14	0	0	0	1	4	0	0	20	13.828063	9.2507124	9.1090612	6.4663267	0	0.5023343	5.321928	94	1.9786299	1.7638233	-1.7638233	0.15693884	0.21785671	12.254904	53.155819	9.8098574	0	20.648346	6.6995511	0	14.463444	85.784325	0	0	0	33.931049	15.535081	0.69552362	0.59343779	0.19607446	0.30447638	0.40656221	0.10840193	175.46835	149.7139	49.466129	76.814026	102.56848	27.347897	1.7640001	-1.762	1.7640001	-1.762	0.15702948	0.21793416	0.69552362	0.59343779	0.19607446	0.30447638	0.40656221	0.10840193	175.46835	149.7139	49.466129	76.814026	102.56848	27.347897	0.15702948	0.21793416	15.39	7.1358023	3.7616327	11.081227	5.0356116	2.6129315	2.936882	37.61631	15.467691	7.0173159	2	0	0	2	14	0	0	0	0	167.63861	40.6306	27.133842	2.5527999	50.770454	7.0856161	0	50.935009	6.37115	0	0	158.78867	12.937299	2.7567475	6.9679999	7.0856161	50.770454	50.935009	19.308449	2.7567475	158.78867	0	0	86.279999	0.77704793	252.28238	333.64865	2.6530001	4.3173785	-149.88519	-936.92029	-39.561508	-9.8450899	9.8450899	-0.56349999	61.736691	4.7681379	1.0770591	40.241848	0.12268423	-6.807858	0.78334188	4.7216687	1.1557782	11.099012	39.164787	4.6078954	-150.2612	-927.85455	-21.59425	-9.6272898	9.6272898	-0.66712999	1.0745804	2685.4858	3.218421	4.5356936	-138.43547	-916.76099	-43.901741	-10.00214	10.00214	-0.64643002	459.12012	249.97841	209.14172	335.63824	123.4819	440.96191	368.50772	40.836681	72.454185	0.54447275	0.45552725	0.73104668	0.26895335	0.96044993	0.80263901	278.04239	1.0800432	0.06815666	3.1489341	1.4936589	0.82208687	240.04688
0	[O-][N+](=Nc1ccccc1)c1ccc([N+]([O-])=Nc2ccccc2)c(C)c1	100	15	0.46666667	0.875	8	3.6382568	8.959341	1704	36	18	41	64.949013	1.5841222	16	5	0.11627907	18	43	2	7	0.1627907	23	0	13.610905	11.005553	7.7189765	6.059401	0	332.36301	25	0	19	0	0	0	4	2	0	0	27	17.648054	13.07914	12.13103	8.6766701	0	0.42433795	5.7548876	126	1.4299973	1.5162339	-1.5162339	0.15829013	0.12895288	65.16851	55.45002	0	0	13.399102	0	0	18.747677	127.67667	0	52.773129	0	0	0	0.95978844	0.59780443	0	0.04021157	0.40219554	0.04021157	319.81601	199.19746	0	13.399102	134.01764	13.399102	1.518	-1.517	1.518	-1.517	0.15810277	0.12920237	0.95978844	0.59780443	0	0.04021157	0.40219554	0.04021157	319.81601	199.19746	0	13.399102	134.01764	13.399102	0.15810277	0.12920237	19.753086	9.7962961	5.7362962	13.271229	6.4623647	3.7322683	3.4305406	50.112686	20.727312	9.6092653	4	0	0	0	15	52.773129	0	0	0	237.12743	31.925829	0	5.8464198	0	7.8481288	0	53.672276	3.185575	33.326015	0	229.36139	0	44.353004	9.4813805	7.8481288	33.326015	53.672276	3.185575	11.02699	229.36139	0	33.326015	82.220001	0.74149567	333.21509	448.23322	4.9809999	2.0318232	-178.34708	-1220.3545	198.17458	-9.5378199	9.5378199	-1.38908	76.219681	4.7477379	-4.5843077	52.830448	0.057272393	-2.2066545	0.99601531	5.0937781	0.56423539	12.494432	57.414757	2.0075266	-178.67569	-1214.952	169.6454	-9.3569698	9.3569698	-1.5395499	0.19430795	7790.8906	4.8415813	1.3645054	-161.61304	-1192.5406	164.74368	-9.5292397	9.5292397	-1.67431	613.78845	363.59207	250.19641	601.24078	12.547695	551.93274	379.54794	113.39567	172.38483	0.59237355	0.40762642	0.97955698	0.020443028	0.89922309	0.61836928	359.85696	1.0284901	0.035121508	5.0287833	1.3626292	0.94243079	323.15625
0	[S+2]([O-])([O-])(c1ccccc1)C(CC=C1OC(=O)C(OC)=C1OC)C(=O)OCC	100	12	0.5	1	6	3.3598022	9.2493505	1837	44	6	47	75.568466	1.6078397	20	12	0.25	6	48	4	13	0.27083334	38	0	15.946397	11.455666	9.6151571	4.7616372	1	396.41599	27	0	18	0	0	0	0	8	0	1	28	20.026733	12.698306	12.860939	6.1734333	0	0.39086518	5.8073549	134	2.0826299	3.0699794	-3.0699794	0.11758519	0.1537358	95.832054	83.368011	16.917038	12.723906	0	4.8156118	29.416998	31.002581	36.764713	6.5127993	0	0	29.637598	39.52779	0.73248929	0.37112132	0.1789443	0.26751071	0.62887865	0.088566415	283.12109	143.44548	69.16539	103.398	243.07362	34.232609	3.0699999	-3.0699999	3.0699999	-3.0699999	0.11758958	0.15374593	0.73248929	0.37112132	0.1789443	0.26751071	0.62887865	0.088566415	283.12109	143.44548	69.16539	103.398	243.07362	34.232609	0.11758958	0.15374593	23.280613	10.683761	5.5384617	19.760326	9.0080318	4.6467071	6.5926533	54.33186	37.920139	9.8340015	4	0	0	0	13	59.150364	0	0	0	241.81245	71.320381	0	1.7272	0	63.662617	101.3792	20.926258	0	88.048752	0	105.85911	18.868406	33.326015	9.3884802	139.89568	0	1.5507339	18.506239	0	124.72751	36.417187	110.97301	105.2	0.82515478	386.5191	480.41412	2.06674	6.9500384	-231.33965	-1711.9957	-220.84532	-9.1459198	9.1459198	-1.0016201	49.089592	23.716814	-1.8175577	33.467415	0.056175176	-18.800816	0.80106711	2.203434	0.69448662	-11.155312	35.284973	9.5045891	-233.41669	-1687.0819	-102.13261	-9.3650503	9.3650503	-1.8238699	2.4954393	6076.5605	3.9151945	7.551713	-215.67268	-1672.2925	-222.12466	-9.2547798	9.2547798	-1.0965199	628.02063	446.62579	181.39482	501.5712	126.44942	1371.1411	556.88208	265.23096	814.25903	0.71116424	0.28883579	0.79865402	0.20134598	2.1832743	0.88672584	403.45621	1.1226436	0.13871512	3.0822902	2.8727913	1.1479828	353.10938
0	O=C1OC(Cc2c(C)cccc12)(C(=O)OC)C(=O)OC	100.3	8	0.5	1	4	2.7677748	8.4043217	708	38	6	34	50.858025	1.4958242	14	7	0.2	6	35	3	7	0.2	26	0	11.388647	8.9391575	5.9464893	3.7011237	1	278.25998	20	0	14	0	0	0	0	6	0	0	21	14.913849	9.7925291	9.4575615	4.7329988	0	0.48464775	5.3923173	104	2.301559	1.9786409	-1.9786409	0.15423134	0.15967147	80.02356	40.597015	0	0	0	14.708499	29.416998	35.419662	24.509808	0	0	0	43.204517	5.0075121	0.66162795	0.39628592	0.17667361	0.33837205	0.60371411	0.16169845	180.55003	108.1415	48.212032	92.337532	164.74606	44.125496	1.98	-1.979	1.98	-1.979	0.15404041	0.15967661	0.66162795	0.39628592	0.17667361	0.33837205	0.60371411	0.16169845	180.55003	108.1415	48.212032	92.337532	164.74606	44.125496	0.15404041	0.15967661	16.371881	6.405827	2.8450413	12.461854	4.8002605	2.1076269	2.9910073	38.787102	23.926897	6.9926596	3	0	0	0	11	40.700764	0	0	0	170.5849	51.636765	0	0.79268998	0	23.236393	80.724098	0	33.418941	89.636139	0	52.929554	0	33.326015	6.7061501	104.58631	0	0	9.5567245	0	71.797958	23.236393	104.09375	78.900002	0.80438721	272.88757	345.92792	1.774	3.9079828	-169.44908	-1094.4294	-211.1946	-9.9385004	9.9385004	-0.71695	62.937191	11.473135	3.436101	40.79081	0.028340001	-2.8097119	0.63273567	3.7023737	0.2761623	6.3097982	37.35471	3.7747309	-170.01978	-1085.0472	-207.07732	-9.9524298	9.9524298	-0.88625997	0.59507	2467.7019	2.9779744	3.6070993	-157.69576	-1075.1172	-216.51746	-9.9970598	9.9970598	-0.76779002	489.84042	324.46252	165.37788	381.18665	108.65376	642.43579	327.28284	159.08464	315.15298	0.66238415	0.33761585	0.77818543	0.2218146	1.3115206	0.66814172	286.04877	1.1294165	0.27806157	2.616667	1.9131783	1.3798089	246.375
0	c1c2CCc2cc2CCc12	100.5	5	0.40000001	0.66666669	3	2.1166077	6.3253636	107	11	6	20	20	1	10	0	0	6	22	0	0	0	16	0	5.9831276	5.9831276	4.0689139	4.0689139	0	130.19	10	0	10	0	0	0	0	0	0	0	12	6.5520415	6.5520415	4.932653	4.932653	0	0.79504025	4.5849624	60	1.7709616	0.37775254	-0.37775254	0.16496664	0.14520882	34.123089	8.5307722	0	0	0	0	0	43.639412	24.509808	0	0	0	0	0	1	0.61504805	0	0	0.38495195	0	110.80308	68.149216	0	0	42.653858	0	0.38	-0.37799999	0.38	-0.37799999	0.1631579	0.14550264	1	0.61504805	0	0	0.38495195	0	110.80308	68.149216	0	0	42.653858	0	0.1631579	0.14550264	5.625	1.7777778	0.66272187	4.3262544	1.3225168	0.47964296	0.5721544	24.267929	10.93207	4.1382823	0	0	0	0	10	0	0	0	0	103.68513	0	0	1.88368	0	0	0	0	12.7423	75.473625	0	35.286369	0	0	4.1258001	0	0	0	12.7423	0	110.75999	0	0	0	0.65489739	110.80308	198.79449	2.9956	0.014866069	-61.358067	-312.48367	89.129868	-8.8094501	8.8094501	0.41902	34.670712	13.467784	-0.41181174	16.013201	0.00000305	-0.23405993	-1.1251947	1.3592539	0.001580012	4.9556651	16.425013	0.007071068	-61.507858	-312.23935	54.36237	-8.9590397	8.9590397	0.10712	0.0000534	614.06018	2.1717842	0.00781025	-57.961105	-306.03821	71.74572	-8.9540396	8.9540396	0.31454	335.3009	214.92101	120.3799	335.3009	0	81.669983	45.503601	94.5411	36.166378	0.64097947	0.3590205	1	0	0.24357221	0.13570975	163.4481	0.8548435	0.056619901	2.3572626	1.2888118	0.56090915	152.29688
0	O=C1C(CC(=O)N)C2CCC1(C)C2(C)C	100.5	6	0.5	1	3	2.4629424	7.5438204	319	27	0	34	47.243565	1.3895166	19	6	0.17142858	0	35	2	6	0.17142858	33	0	9.6698675	8.276021	5.6312103	4.9342871	0	209.289	15	0	12	0	0	0	1	2	0	0	16	11.430721	8.4307213	6.8043661	5.0723152	0	0.59002918	5	86	2.2640154	1.2419497	-1.2419497	0.17641607	0.29777101	81.212875	0	8.458519	17.238026	12.949531	0	0	17.402626	56.243034	0	0	0	27.133842	6.6511192	0.79438347	0.47265971	0.14864281	0.20561652	0.52734029	0.056973714	180.55508	107.43062	33.784962	46.734493	119.85896	12.949531	1.2460001	-1.2410001	1.2460001	-1.2410001	0.17576244	0.29814667	0.79438347	0.47265971	0.14864281	0.20561652	0.52734029	0.056973714	180.55508	107.43062	33.784962	46.734493	119.85896	12.949531	0.17576244	0.29814667	11.484375	3.2455418	1.3254437	10.10025	2.8263154	1.1449467	1.9030995	36.493069	22.026934	5.7969861	2	0	0	1	10	27.133842	0	0	17.742489	140.06792	21.408051	0	1.5032001	32.897186	10.946395	47.724434	0	8.8215923	0	0	0	56.605217	99.978043	5.69204	47.724434	0	8.8215923	0	32.897186	56.605217	10.946395	99.978043	60.16	0.70638198	227.28957	296.28305	0.616	5.9761848	-114.76523	-746.0954	-85.549538	-10.0958	10.0958	0.91835999	310.07123	208.45293	-3.3521013	51.730705	0.27865049	-5.6477318	-3.7947524	41.019253	0.44454265	13.624792	54.83474	5.3851252	-115.13741	-736.86914	-62.055779	-10.44796	10.44796	0.68782002	1.0425926	1479.3699	2.6586747	5.7222738	-106.9094	-731.69916	-92.862061	-9.70263	9.70263	0.82808	411.53299	275.716	135.81699	333.45667	78.076332	343.54214	168.54889	139.89902	174.99326	0.66997302	0.33002698	0.81027931	0.18972071	0.83478642	0.40956348	245.92024	0.96328628	0.30796641	2.2514877	1.454998	1.2494569	217.26562
0	O=C(O)c1ccc(OCCCCCCCC)cc1	100.5	14	0.5	1	7	3.5781188	7.9573474	820	20	6	40	51.411381	1.2852845	22	11	0.27500001	6	40	1	11	0.27500001	33	0	11.022859	9.7591486	6.6990042	5.7784739	0	250.338	18	0	15	0	0	0	0	3	0	0	18	13.217332	10.510225	8.7363825	6.6734333	0	0.50325835	5.1699252	78	1.920387	1.4468541	-1.4468541	0.20129035	0.23823594	66.189331	49.002129	0	0	10.324173	14.708499	0	57.720928	62.254242	0	0	0	13.566921	10.271297	0.82794213	0.50631827	0.083926298	0.17205787	0.49368173	0.088131569	235.16663	143.81339	23.838217	48.870888	140.22414	25.032671	1.449	-1.4450001	1.449	-1.4450001	0.20082815	0.23875433	0.82794213	0.50631827	0.083926298	0.17205787	0.49368173	0.088131569	235.16663	143.81339	23.838217	48.870888	140.22414	25.032671	0.20082815	0.23875433	16.055555	9.8684807	7.2589793	13.235535	8.0360403	5.8576202	5.9089603	43.475445	26.924555	7.3563185	2	0	0	2	13	0	0	0	0	211.76041	25.670774	27.133842	4.1241002	10.999887	7.7454643	0	46.311485	27.047791	0	0	70.572739	113.21043	38.569443	7.2272301	23.862217	10.999887	25.385227	8.4290028	0	183.78317	28.671722	33.326015	46.529999	0.67824817	284.03751	369.09497	4.704	5.5646553	-138.1678	-818.00409	-146.84056	-9.5830402	9.5830402	-0.37939	33.15617	10.318884	-0.94728774	28.811825	0.035954405	-2.7947152	0.47386396	2.2895362	0.15390231	-8.7738934	29.759113	5.1622095	-138.65808	-813.33093	-135.54617	-9.4436903	9.4436903	-0.50812	0.50585318	6706.5381	5.175899	5.1064525	-130.0378	-805.57495	-139.58942	-9.65203	9.65203	-0.44273999	550.62073	382.21921	168.4015	447.42706	103.19366	553.83563	243.34018	213.81772	310.49548	0.69416064	0.30583939	0.81258667	0.18741332	1.0058388	0.44193792	317.41928	0.91856623	0.014659117	5.1110544	1.0944862	0.61882007	272.53125
0	O=C(C=Cc1oc(cc1)c1ccc(C)cc1)c1ccccc1	100.5	14	0.5	1	7	3.5471134	8.5760403	1236	29	17	38	46.982685	1.2363864	16	5	0.125	17	40	2	6	0.15000001	21	0	12.32205	11.505553	7.1657906	6.5534182	1	288.34598	22	0	20	0	0	0	0	2	0	0	24	15.363597	13.656489	10.720346	9.3264999	0	0.46637034	5.5849624	112	1.3616414	1.3942963	-1.3942963	0.13352482	0.32663846	17.213238	55.45002	16.917038	8.458519	0	0	0	67.767296	112.50268	0	0	0	13.566921	2.503756	0.94540828	0.66696447	0.054591708	0.054591708	0.3330355	0	278.30878	196.34065	16.070677	16.070677	98.038811	0	1.396	-1.3940001	1.396	-1.3940001	0.13323782	0.32639885	0.94540828	0.66696447	0.054591708	0.054591708	0.3330355	0	278.30878	196.34065	16.070677	16.070677	98.038811	0	0.13323782	0.32639885	16.84375	8.203125	4.75	11.023458	5.2490959	2.9900513	2.6301451	47.472687	20.365313	8.9156322	1	0	0	0	17	13.566921	0	0	0	241.54449	27.879314	0	5.1511202	0	5.6876111	0	0	35.682186	9.5073462	0	220.35262	17.643185	33.326015	8.8687496	33.369564	0	0	11.819971	8.6343956	211.71822	23.330795	33.326015	30.209999	0.68732971	294.37946	419.51627	4.9169998	2.0678632	-148.25005	-963.68994	37.9142	-8.3393898	8.3393898	-0.73469001	59.532383	9.1105528	-1.5121766	39.555241	0.12580168	-4.7514806	0.40272537	3.55913	0.19144823	6.7789326	41.067417	2.1555932	-148.51909	-955.9978	19.178579	-8.37537	8.37537	-0.67583001	0.55180967	6207.395	4.6397834	2.0173216	-138.80341	-947.31311	25.07342	-8.4454899	8.4454899	-0.79132003	571.90552	312.2868	259.61874	550.48798	21.417542	435.95239	361.90851	52.668068	74.043861	0.54604614	0.45395386	0.96255058	0.037449442	0.7622804	0.63281173	327.64902	0.96811163	0.025604229	5.017015	1.2746851	0.80278873	297.84375
0	O=C(OC1CC(C)CCC1C(C)C)C(Cc1ccccc1)c1ccccc1	100.5	11	0.45454547	0.83333331	6	3.3295026	9.2545891	1838	40	12	59	68.979538	1.1691446	32	10	0.16393442	12	61	1	10	0.16393442	48	0	16.805178	15.988681	10.336181	9.6922302	1	364.52899	27	0	25	0	0	0	0	2	0	0	29	19.225405	17.518297	13.041714	11.647867	0	0.40063059	5.8579812	136	1.6544627	1.6724353	-1.6724353	0.16156976	0.1860286	89.573105	51.824173	0	0	0	14.708499	0	30.521019	187.49338	0	0	0	13.566921	2.503756	0.92111766	0.59992456	0.041186709	0.078882359	0.40007544	0.037695654	359.41168	234.08508	16.070677	30.779177	156.10577	14.708499	1.67	-1.673	1.67	-1.673	0.16167665	0.18589361	0.92111766	0.59992456	0.041186709	0.078882359	0.40007544	0.037695654	359.41168	234.08508	16.070677	30.779177	156.10577	14.708499	0.16167665	0.18589361	21.702734	10.683761	6.237401	17.419827	8.498353	4.9283361	5.4829564	66.941376	37.856625	11.263285	1	0	0	0	24	13.566921	0	0	0	331.25403	17.212255	0	6.01687	0	7.7454643	41.330753	0	19.603539	18.868406	4.4107962	176.43184	56.605217	99.978043	11.0552	34.862103	0	13.232388	17.250595	0	251.90547	7.7454643	99.978043	26.299999	0.65168095	390.19086	559.36725	7.1630001	1.593171	-185.75014	-1619.5846	-80.899971	-9.4181499	9.4181499	0.30724001	70.687004	8.1501179	-0.51346797	52.879799	0.042967837	1.1381501	0.42392179	7.2917881	0.45237932	1.8984126	53.393265	1.6181169	-186.20079	-1593.2034	-44.435162	-9.3280296	9.3280296	0.082690001	0.20021617	6035.1372	4.0689049	1.5400717	-175.34082	-1595.6661	-68.352638	-9.5319204	9.5319204	0.17265999	655.99988	439.95648	216.0434	637.21881	18.781042	734.72729	361.44061	223.91307	373.28671	0.6706655	0.32933453	0.97137034	0.028629644	1.1200113	0.55097663	439.94028	0.90478402	0.11908839	3.5989642	2.3354363	1.2419733	402.89062
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(OC)[nH0]1c2ccccc2c(CC)c1C	100.5	7	0.42857143	0.75	4	2.5808218	8.7433872	801	52	15	50	89.894211	1.7978842	18	10	0.19607843	16	51	4	10	0.19607843	31	0	17.173264	11.671208	9.0199003	5.5427108	0	446.37198	32	0	19	0	0	0	4	9	0	0	33	24.162407	13.1459	15.043019	7.3088617	0	0.3448742	6.044394	160	0.0000000106	3.0396943	-3.0396943	0.12228587	0.1149448	68.028839	81.681938	0	0	18.782692	6.6995511	32.598614	41.912434	55.51239	0	0	13.566921	101.79314	10.271297	0.57360297	0.51771456	0.29159105	0.426397	0.48228544	0.13480596	247.13559	223.05618	125.63136	183.71222	207.79163	58.080856	3.039	-3.0369999	3.039	-3.0369999	0.12240869	0.11491603	0.57360297	0.51771456	0.29159105	0.426397	0.48228544	0.13480596	247.13559	223.05618	125.63136	183.71222	207.79163	58.080856	0.12240869	0.11491603	28.23875	12.63015	6.5759635	20.199871	8.9294434	4.6108413	5.6366749	57.060272	28.299726	10.802993	2	0	0	1	15	13.566921	0	0	0	221.63597	165.45268	13.566921	4.2433901	25.385227	30.472578	10.999887	152.80502	5.9423227	54.252274	0	110.57621	0	104.02792	11.1926	56.118954	27.284319	152.80502	11.185751	12.987344	124.72751	7.3166366	102.0359	188.92	0.8601979	430.84781	518.91779	4.9549999	1.0681151	-276.70047	-2017.8296	-32.465031	-8.5805197	8.5805197	-2.5243199	71.987045	15.529226	-18.696423	43.390671	0.076325163	-13.043283	2.0324512	7.0202894	3.3770406	3.938082	62.087093	1.6261654	-277.53412	-2000.7391	-20.50503	-8.6149197	8.6149197	-2.4937501	0.18867791	11867.285	5.1561699	0.88199943	-252.02318	-1978.1177	-98.56604	-8.6304798	8.6304798	-2.5144801	700.20447	353.54596	346.65851	421.10284	279.10159	1074.4261	1052.8019	6.8874521	21.624285	0.50491816	0.49508184	0.60139984	0.39860016	1.5344464	1.5035635	441.83435	1.1795619	0.052032471	4.7649512	2.0502818	1.0869153	378.42188
0	O=C1OCc2ccc(OC)c(OC)c21	101	6	0.5	1	3	2.414731	7.3490701	272	22	6	24	35.600536	1.4833558	10	4	0.16	6	25	1	4	0.16	18	0	7.9948006	6.3618073	4.1859055	2.2642369	0	194.18599	14	0	10	0	0	0	0	4	0	0	15	10.129392	7.0080719	6.7743869	3.0580783	0	0.61744827	4.9068904	72	2.1363778	1.3432071	-1.3432071	0.22114605	0.25708562	49.995316	59.813694	16.917038	0	0	14.708499	0	14.463444	12.254904	0	0	0	13.566921	7.5112681	0.81088364	0.25258291	0.11138862	0.18911633	0.74741709	0.077727713	153.4444	47.796535	21.07819	35.78669	141.43454	14.708499	1.3430001	-1.344	1.3430001	-1.344	0.22114669	0.25669643	0.81088364	0.25258291	0.11138862	0.18911633	0.74741709	0.077727713	153.4444	47.796535	21.07819	35.78669	141.43454	14.708499	0.22114669	0.25669643	10.515555	4.2448978	1.76	8.1589165	3.2231679	1.3143603	1.8783971	27.475929	17.638069	4.9983349	1	0	0	0	7	13.566921	0	0	0	129.40941	39.136806	0	1.6406	21.999775	7.7454643	10.999887	0	30.233366	70.767738	0	35.286369	0	31.413115	4.8870502	34.862103	21.999775	0	16.858006	0	56.212627	7.7454643	70.767738	44.759998	0.7898441	189.23108	245.85358	1.3247401	6.9331727	-117.0173	-613.75623	-113.95794	-9.3553495	9.3553495	-0.65969002	56.41851	19.886955	3.7641826	27.776812	0.043625992	-5.7985229	0.59642613	2.1291265	0.26014134	5.9855647	24.012629	6.4923849	-117.43686	-610.59564	-129.01208	-9.2836704	9.2836704	-0.81704003	1.3016566	1290.3915	2.5778153	6.2850237	-108.95731	-602.20514	-119.7407	-9.3979902	9.3979902	-0.68333	380.68573	290.11191	90.573799	303.43698	77.248749	389.6203	121.73119	199.53812	267.88913	0.76207721	0.23792276	0.79707998	0.20292	1.0234697	0.31976819	204.79056	1.0855961	0.051083289	2.3744807	1.7927766	0.53667092	178.875
0	O=C(c1ccccc1)c1ccc2CCc3cccc1c32	101	9	0.44444445	0.80000001	5	2.9748271	8.362422	750	34	16	34	38.960144	1.1458867	14	2	0.054054055	17	37	1	2	0.054054055	19	0	11.095964	10.687716	6.976615	6.772491	0	258.32001	20	0	19	0	0	0	0	1	0	0	23	13.526733	12.526733	9.8433371	9.2659864	0	0.51481563	5.523562	112	1.5060421	0.99356681	-0.99356681	0.1949745	0.28849	21.478622	42.653858	0	8.458519	0	0	0	26.236786	122.54904	0	0	0	13.566921	0	0.9422546	0.69102818	0.057745401	0.057745401	0.30897185	0	221.37683	162.35275	13.566921	13.566921	72.591003	0	0.99400002	-0.99400002	0.99400002	-0.99400002	0.19517103	0.28873238	0.9422546	0.69102818	0.057745401	0.057745401	0.30897185	0	221.37683	162.35275	13.566921	13.566921	72.591003	0	0.19517103	0.28873238	13.648394	5.6528926	2.390625	9.2005177	3.7236187	1.5481997	1.712961	43.577103	16.262897	8.0993176	1	0	0	0	18	13.566921	0	0	0	202.95317	8.458519	0	4.1693401	0	5.6876111	0	0	36.604515	37.736813	0	181.57777	0	0	8.1230497	23.862217	0	0	12.7423	5.1459289	214.16866	5.6876111	0	17.07	0.68623406	234.94374	376.43134	4.8049998	3.1798122	-127.67715	-859.21283	42.603191	-8.6507397	8.6507397	-0.58548999	77.074699	13.528122	1.2201656	47.255676	0.008000561	-1.5940746	0.79601622	4.984663	0.11586853	10.502222	46.035511	2.8167315	-127.82284	-853.94073	32.428471	-8.6827297	8.6827297	-0.64521998	0.5365622	2920.2939	3.362283	2.9981153	-119.6524	-843.93243	34.372631	-8.7407904	8.7407904	-0.68080002	486.24011	273.55927	212.68085	462.92133	23.318768	271.91791	211.40475	60.87841	60.513138	0.56260121	0.43739882	0.9520427	0.047957312	0.55922556	0.43477443	283.2695	0.9891988	0.089793906	3.3542724	1.6236062	1.0051289	261.14062
0	Clc1ccc(cc1)C=NO	101	7	0.42857143	0.75	4	2.4925668	6.2827125	127	10	6	16	28.838741	1.8024213	6	2	0.125	6	16	1	3	0.1875	9	0	5.915072	3.8867514	3.1351879	2.1100423	0	155.584	10	0	7	1	0	0	1	1	0	0	10	7.3973413	4.6902347	4.8256984	3.0412414	0	0.72192812	4.321928	44	2.1773739	0.68645495	-0.68645495	0.35925573	0.38739857	4.5197463	38.072845	0	0	10.324173	0	0	26.718348	54.091755	10.885262	0	0	11.166143	0	0.86204547	0.66030717	0.071679726	0.13795452	0.33969286	0.066274792	134.28795	102.86151	11.166143	21.490316	52.916763	10.324173	0.68599999	-0.68800002	0.68599999	-0.68800002	0.36005831	0.38662791	0.86204547	0.66030717	0.071679726	0.13795452	0.33969286	0.066274792	134.28795	102.86151	11.166143	21.490316	52.916763	10.324173	0.36005831	0.38662791	8.1000004	4	2.6508875	6.5776882	3.164434	2.0524924	2.081466	20.402758	6.9792418	4.1407747	2	0	0	1	8	10.885262	0	0	0	119.84372	0	16.965525	2.1744001	0	0	42.818459	0	3.185575	19.399862	0	74.073341	0	39.148643	4.2014799	0	19.399862	25.604103	3.185575	3.5006065	70.572739	0	56.363003	32.59	0.83602774	155.77827	186.09908	2.671	0.70951676	-81.446533	-330.46658	17.45533	-9.2722502	9.2722502	-0.46698999	20.902195	1.3959877	0.20232123	17.965303	0.0000387	-2.8020091	0.37978485	1.158455	0.04263261	0.00262397	17.762983	1.2643374	-80.757629	-328.55389	7.9087	-9.3652601	9.3652601	-0.68519998	0.15536821	1209.5269	2.7882087	0.49164012	-73.386078	-319.11865	24.016939	-9.2299604	9.2299604	-0.59559	328.86755	146.07672	182.79083	269.01727	59.850266	100.20863	125.76009	36.714111	25.55146	0.444181	0.55581897	0.81801105	0.18198897	0.30470818	0.38240346	165.72214	1.1209474	0.0000128	2.3734777	1.3168356	0.008491404	138.79688
0	S(CC)C(SCC)=C1CCCC(C1=C(C#N)C#N)=C(SCC)SCC	101	10	0.5	1	5	3.1030879	9.0593252	1402	39	0	51	76.371635	1.4974831	26	14	0.27450982	0	51	3	17	0.33333334	46	2	18.743155	12.949747	12.646338	6.2855339	0	410.69501	25	0	19	0	0	0	2	0	0	4	25	18.65649	13.828063	12.175294	7.128087	0	0.40217918	5.643856	112	3.1226146	1.2255689	-1.2255689	0.11084321	0.15513664	125.4299	0	42.807552	0	0	0	0	73.230522	74.990707	79.042473	35.484978	0	0	0	1	0.60964531	0	0	0.39035469	0	430.98615	262.74869	0	0	168.23746	0	1.23	-1.223	1.23	-1.223	0.1105691	0.15535568	1	0.60964531	0	0	0.39035469	0	430.98615	262.74869	0	0	168.23746	0	0.1105691	0.15535568	23.040001	13.211238	6.5850339	23.786739	13.65799	6.8146338	12.995163	64.576614	38.86338	11.850563	2	0	0	0	23	35.484978	0	0	0	376.99448	0	0	6.0376682	0	0	0	164.25647	0	12.7423	0	0	56.605217	262.18222	11.8687	0	62.118713	0	45.945793	0	56.605217	68.934258	262.18222	47.580002	0.76339823	430.98615	537.98267	6.296	5.2583008	-172.62494	-1465.1748	82.39138	-8.3872499	8.3872499	-1.10535	60.354561	12.500495	-1.0645461	33.943943	0.30277333	-1.8464293	-2.8059387	8.3113117	0.2436627	8.1019745	35.008492	4.8288059	-178.93945	-1458.2074	61.375568	-9.4720097	9.4720097	-1.25556	0.64974499	5290.9253	3.5892699	5.2590117	-161.24413	-1426.4032	110.39782	-8.9202805	8.9202805	-1.39799	637.10175	395.65921	241.44255	637.10175	0	486.66083	295.28424	154.21664	191.37657	0.62102985	0.37897015	1	0	0.76386672	0.4634805	455.91098	1.024736	0.36121482	2.9544907	2.3695366	1.7756828	400.78125
0	S=C(OCC1(C)CCC(C)C1(C)C)Nc1ccccc1	101	11	0.45454547	0.83333331	6	3.2430263	8.3225231	876	31	6	45	61.550117	1.3677803	25	9	0.19565217	6	46	1	9	0.19565217	39	0	13.718415	11.585422	7.7472358	6.1420641	0	291.45898	20	0	17	0	0	0	1	1	0	1	21	14.803119	12.388906	9.3499718	7.0478768	0	0.48464775	5.3923173	104	1.7924135	1.2594018	-1.2594018	0.10682282	0.27349603	79.211113	59.734589	40.003525	0	0	0	0	41.912434	111.75542	0	0	0.13689101	0	2.503756	0.99212354	0.46623385	0.007876469	0.007876469	0.53376615	0	332.6171	156.3085	2.6406472	2.6406472	178.94922	0	1.263	-1.26	1.263	-1.26	0.10688836	0.27301589	0.99212354	0.46623385	0.007876469	0.007876469	0.53376615	0	332.6171	156.3085	2.6406472	2.6406472	178.94922	0	0.10688836	0.27301589	16.371881	6.405827	3.6213019	14.989236	5.8362045	3.2874985	4.3740125	51.391827	31.046175	8.730628	1	0	0	1	15	31.384512	0	0	5.6825762	252.56027	24.128901	0	4.6343999	0	20.781952	10.999887	20.926258	4.4107962	0	0	88.215919	37.736813	181.25284	8.8901701	10.999887	0	4.4107962	0	20.767498	125.95274	23.69746	178.49609	53.349998	0.68546844	335.25772	425.19681	4.8889999	3.2842815	-140.61205	-1039.6042	-17.497709	-8.7172804	8.7172804	-0.37986001	84.001686	22.82494	-2.0708539	41.987816	0.008750495	0.6660803	0.08031442	6.3328876	0.28888348	12.766979	44.05867	3.1743515	-142.45291	-1028.5933	8.8881302	-8.7041502	8.7041502	-0.35653001	0.38019645	4781.2583	4.0502553	4.0340662	-131.89464	-1017.7421	-13.78083	-8.8243599	8.8243599	-0.85582	553.02167	394.3378	158.68387	551.17023	1.8514665	498.04865	199.94167	235.65395	298.10699	0.71306032	0.28693968	0.99665207	0.00334791	0.90059519	0.36154401	343.69031	0.93234247	0.071708649	4.0687923	1.3955183	1.0895603	312.60938
0	O=C(OC)c1c(OC)ccc(OC)c1C(=O)OC	101	7	0.42857143	0.75	4	2.6483295	8.1037426	553	30	6	32	48.167706	1.5052408	14	10	0.3125	6	32	2	10	0.3125	24	0	10.60419	8.1547003	5.0184216	2.1606836	0	254.23799	18	0	12	0	0	0	0	6	0	0	18	13.706742	8.878315	8.5992842	2.9831634	0	0.50325835	5.1699252	84	2.9831593	1.8986961	-1.8986961	0.15637538	0.18281488	99.990631	81.049522	0	0	0	29.416998	0	24.509808	0	0	0	0	27.133842	10.015024	0.7553767	0.22658981	0.13651858	0.24462327	0.7734102	0.1081047	205.54996	61.658672	37.148865	66.565865	210.45715	29.416998	1.9	-1.898	1.9	-1.898	0.15631579	0.18282403	0.7553767	0.22658981	0.13651858	0.24462327	0.7734102	0.1081047	205.54996	61.658672	37.148865	66.565865	210.45715	29.416998	0.15631579	0.18282403	16.055555	7.5555553	3.5261707	12.515496	5.7963324	2.6732771	4.030221	35.267101	24.884897	6.3932357	2	0	0	0	8	27.133842	0	0	0	178.66779	56.34906	0	1.277	21.999775	15.490929	21.999775	0	54.095581	141.53548	0	35.286369	0	10.486856	6.2224998	69.724205	21.999775	0	16.858006	0	35.286369	15.490929	141.53548	71.059998	0.79338247	272.11581	320.44821	1.694	5.3604798	-158.31729	-951.68549	-205.35034	-9.0834599	9.0834599	-0.54846001	70.609955	17.663511	-0.97626692	34.800381	0.090277515	-4.9068537	1.2257366	1.9836136	0.22205351	14.846438	35.776646	5.0819206	-158.93535	-944.06036	-211.8774	-8.9878702	8.9878702	-0.68132001	0.78994995	2166.7698	2.9193499	5.0305519	-147.38637	-936.47968	-205.91026	-9.1615	9.1615	-0.54844999	475.78122	381.19681	94.584404	404.39633	71.384865	724.27393	179.52121	286.6124	544.75269	0.80120188	0.19879812	0.84996283	0.15003717	1.5222836	0.37731883	273.65488	1.0877945	0.067958347	2.55739	2.448699	0.66668147	233.71875
0	OC1CCC2(C)C(C1)CC1(OCCO1)C1C3CCC4(OCCO4)C3(C)CCC12	101	11	0.45454547	0.83333331	6	3.0958567	9.3720856	1645	62	0	64	82.231133	1.2848614	36	3	0.043478262	0	69	0	3	0.043478262	69	0	17.45224	15.372033	11.664467	9.43507	0	392.53598	28	0	23	0	0	0	0	5	0	0	33	19.20046	15.372033	13.426635	9.43507	0	0.41675174	6.044394	176	1.4250274	2.2220857	-2.2220857	0.094405115	0.17631032	128.30266	103.09857	0	2.2170887	10.324173	0	0	52.207878	37.495354	0	0	0	0	17.782564	0.92002141	0.30585414	0.050600834	0.079978585	0.69414586	0.029377749	323.32156	107.4858	17.782564	28.106737	243.9425	10.324173	2.22	-2.2219999	2.22	-2.2219999	0.094594598	0.17641765	0.92002141	0.30585414	0.050600834	0.079978585	0.69414586	0.029377749	323.32156	107.4858	17.782564	28.106737	243.9425	10.324173	0.094594598	0.17641765	18.743801	6.0337191	2.2850189	18.743801	6.0337191	2.2850189	4.0391011	68.494545	47.019451	10.376407	5	0	0	1	23	10.015024	0	0	0	293.02853	0	13.566921	3.4861	25.385227	0	50.468201	83.705032	17.643185	0	0	0	150.94725	66.652031	10.23868	43.99955	25.385227	17.643185	6.4686494	0	150.94725	83.705032	66.652031	57.150002	0.72215968	351.42828	543.55847	4.9349999	2.3029611	-218.77864	-2052.6282	-252.46745	-9.90376	9.90376	2.41817	119.97919	26.298458	-2.7172484	44.933105	0	-3.1112492	0.50302225	11.202813	0.031390008	37.041786	47.650352	2.1377099	-219.51941	-2011.4326	-186.34018	-10.40261	10.40261	2.54336	0.40207532	5568.3091	3.7663608	2.0877032	-205.98706	-2022.28	-227.38028	-10.31105	10.31105	2.46433	587.38141	502.10757	85.273834	524.38208	62.999329	1114.6788	189.47845	416.83374	925.20032	0.85482377	0.14517626	0.89274544	0.10725455	1.8977087	0.32258165	402.25766	1.0069866	0.13180341	3.2743642	2.0276446	1.1887494	389.8125
0	O=[N+]([O-])c1oc(cc1)C(=O)OCC	101	8	0.5	1	4	2.7635043	7.0703893	263	15	5	20	35.525951	1.7762976	7	5	0.25	5	20	2	5	0.25	13	0	6.8502622	4.3618073	3.5617173	1.8677903	0	185.13499	13	0	7	0	0	0	1	5	0	0	13	9.8449354	4.8533711	6.1470656	2.3569367	0	0.6193822	4.7004399	60	2.3378541	1.6001756	-1.6001756	0.2776145	0.22286865	25.051062	44.267742	0	0	0	0	36.11655	22.775711	0	0	0	0	16.070677	36.434803	0.50960755	0.41657057	0.29054055	0.49039245	0.58342946	0.19985193	92.094513	75.281197	52.505482	88.622032	105.43536	36.11655	1.599	-1.601	1.599	-1.601	0.27767354	0.22298564	0.50960755	0.41657057	0.29054055	0.49039245	0.58342946	0.19985193	92.094513	75.281197	52.505482	88.622032	105.43536	36.11655	0.27767354	0.22298564	11.076923	5.0242214	3	7.8616371	3.4523873	2.0051303	2.0878012	22.097551	13.698449	4.2156968	1	0	0	0	5	13.566921	0	0	0	87.111946	75.055107	0	1.3645	0	14.83108	10.999887	71.861267	29.311037	9.5073462	0	35.286369	0	38.346008	4.1318898	51.455067	0	50.935009	5.4488211	5.0199933	35.286369	28.671722	33.326015	85.260002	0.90044248	180.71655	205.60448	1.05	6.043643	-121.27809	-555.61047	-65.805939	-10.73008	10.73008	-1.68874	12.696967	5.5980563	0.84449542	9.1752291	0.000752741	-14.987865	0.18110657	0.55810034	0.14922163	-2.8162775	8.3307333	6.1619987	-121.74577	-553.88611	-75.47126	-10.63445	10.63445	-1.71542	2.4879274	1576.4344	2.9180565	6.1010551	-111.18282	-541.14111	-92.104118	-10.78677	10.78677	-1.60186	371.44485	222.74969	148.69514	215.50221	155.94263	356.17676	238.06093	74.05455	118.11583	0.59968448	0.40031555	0.58017284	0.41982713	0.95889544	0.6409052	192.07562	1.2156191	0.048297852	2.978807	1.1078682	0.65464562	152.29688
0	O=C(OCC)C(C=Cc1cccc(c1)C=CC(C(=O)OCC)C(=O)OCC)C(=O)OCC	101	16	0.5	1	8	3.8478806	9.707407	3411	45	6	62	87.914352	1.4179734	30	20	0.32258064	6	62	6	22	0.3548387	50	0	18.867916	15.60193	10.502872	7.7151785	1	446.496	32	0	24	0	0	0	0	8	0	0	32	23.93251	17.104084	15.370141	9.4277468	0	0.33729008	6	144	2.5970221	2.9817007	-2.9817007	0.093504846	0.10552638	51.184631	136.58212	0	0	0	58.833996	0	91.662697	85.784325	0	0	0	54.267685	10.015024	0.74788243	0.49501258	0.13163771	0.2521176	0.50498742	0.12047988	365.21378	241.72974	64.282707	123.11671	246.60075	58.833996	2.9749999	-2.984	2.9749999	-2.984	0.093781516	0.105563	0.74788243	0.49501258	0.13163771	0.2521176	0.50498742	0.12047988	365.21378	241.72974	64.282707	123.11671	246.60075	58.833996	0.093781516	0.105563	30.03125	17.4375	11.328125	23.39978	13.470703	8.6981878	9.850359	68.65979	44.29221	12.078471	4	0	0	0	20	54.267685	0	0	0	341.1698	68.849022	0	3.1977999	0	30.981857	139.44841	83.705032	15.192742	0	0	105.85911	35.286369	133.30406	11.8022	139.44841	0	8.8215923	6.37115	0	105.85911	149.97327	133.30406	105.2	0.73904508	488.33047	604.15259	3.905	5.2043877	-262.34555	-1979.3011	-298.86313	-9.2477598	9.2477598	-0.46485001	47.628986	8.3810225	-4.4998121	42.10025	0.12791657	-3.5465829	0.5808838	4.0817871	0.96075886	-7.6428733	46.600063	5.3366823	-263.25934	-1964.765	-287.76071	-9.2143002	9.2143002	-0.51839	0.62292206	15828.031	5.9539428	5.3149943	-245.24428	-1953.2075	-293.70312	-9.32407	9.32407	-0.52891999	860.06885	573.8418	286.22708	736.29352	123.77535	1707.1793	854.10162	287.61469	853.0777	0.66720444	0.33279553	0.85608667	0.1439133	1.9849333	0.9930619	515.34418	1.0098863	0.050008371	5.8146596	2.5300021	1.3003062	442.125
0	Clc1ccc(cc1)C=C(C#N)C(=O)N	101	8	0.5	1	4	2.8389199	7.2935314	326	17	6	21	37.367901	1.7794238	7	4	0.19047619	6	21	2	5	0.23809524	12	1	7.9534569	5.3867512	4.1820703	2.8987174	0	206.63199	14	0	10	1	0	0	2	1	0	0	14	10.552042	6.5520415	6.630229	4.1910715	0	0.59167278	4.8073549	64	2.3123994	1.1541022	-1.1541022	0.22512488	0.31651202	4.5197463	21.326929	22.508045	17.238026	0	12.949531	0	38.973251	54.091755	0	17.742489	0	13.566921	6.6511192	0.84173346	0.62521785	0.096474931	0.15826653	0.37478217	0.061791603	176.40024	131.02554	20.21804	33.167572	78.542282	12.949531	1.154	-1.155	1.154	-1.155	0.22530329	0.31601733	0.84173346	0.62521785	0.096474931	0.15826653	0.37478217	0.061791603	176.40024	131.02554	20.21804	33.167572	78.542282	12.949531	0.22530329	0.31601733	12.071428	5.7777777	3.96	8.7286711	4.0625749	2.7250755	2.5329199	27.449551	9.0304489	5.576726	2	0	0	1	10	31.30941	0	0	17.742489	137.86075	12.949531	0	1.758584	32.897186	5.2587838	23.862217	47.661102	3.185575	3.185575	0	74.073341	17.643185	39.148643	5.4576402	23.862217	31.059357	0	22.972897	36.397793	70.572739	22.901968	39.148643	66.879997	0.81514215	209.56781	253.49197	1.4910001	2.2278137	-107.68881	-524.93164	28.51609	-9.5960197	9.5960197	-0.87219	35.279713	4.2658787	-1.7902436	19.077927	0.009898492	-4.8993621	0.32555068	1.4363186	0.43229762	10.164141	20.86817	2.2606938	-106.9714	-521.17969	27.73921	-9.7657499	9.7657499	-0.99075001	0.31857046	2069.2844	3.1645453	2.1407964	-96.513977	-509.14569	33.830589	-9.4526501	9.4526501	-0.99351001	401.76968	181.81563	219.95406	359.11975	42.649948	209.81525	254.04694	38.138424	44.231693	0.45253697	0.54746306	0.89384478	0.10615521	0.52222764	0.63231981	216.97493	1.0932909	0.098081224	2.5655222	1.3870071	0.80346823	189
0	O=C1N2CCc3ccccc3C2=Cc2ccccc12	101	9	0.44444445	0.80000001	5	2.845685	8.2228479	624	35	12	32	42.407413	1.3252317	13	0	0	12	35	2	0	0	21	0	10.465828	9.6103659	6.5531697	5.5856042	0	247.297	19	0	17	0	0	0	1	1	0	0	22	12.819627	11.242276	9.3433371	7.6910715	0	0.53475124	5.4594316	108	1.5727979	1.1177784	-1.1177784	0.23214369	0.27489865	34.670948	45.088024	0	0	0	12.949531	0	37.628201	85.784325	0	0	0	13.566921	0	0.88455445	0.59637195	0.05906675	0.11544555	0.40362808	0.0563788	203.17151	136.97945	13.566921	26.516451	92.708504	12.949531	1.119	-1.118	1.119	-1.118	0.23145665	0.2745975	0.88455445	0.59637195	0.05906675	0.11544555	0.40362808	0.0563788	203.17151	136.97945	13.566921	26.516451	92.708504	12.949531	0.23145665	0.2745975	12.719008	5.0800781	2.0860119	8.5208607	3.319721	1.336766	1.4887831	40.490311	17.149691	7.4966035	1	0	0	0	15	13.566921	0	0	0	187.21861	19.649082	0	3.1965699	0	8.3830976	0	18.439579	36.604515	18.868406	0	143.90222	17.643185	0	7.5495501	23.862217	3.1243138	0	12.7423	2.7567475	160.01389	41.341545	0	20.309999	0.70379281	229.68796	351.37756	3.675	3.3824713	-124.97121	-821.63501	33.391991	-8.3523397	8.3523397	-0.68136001	59.13361	3.0850332	0.36040139	51.846107	0.02273131	-1.7042468	1.1255493	4.9141273	0.067947783	-1.8599392	51.485706	3.2641866	-125.12275	-816.71454	26.53558	-8.3150702	8.3150702	-0.79685003	0.47044253	2573.168	3.2257051	3.1829476	-115.7726	-803.78333	19.87467	-8.4127998	8.4127998	-0.81601	450.7644	261.836	188.92841	414.88226	35.882137	292.99448	211.22195	72.9076	81.77253	0.58087105	0.41912892	0.92039716	0.079602867	0.64999473	0.46858615	258.77612	1.0003165	0.022525923	3.1786387	1.792253	0.47707039	247.21875
0	N(Nc1ccccc1)=C(Cc1ccccc1)c1cccc2ccccc21	101.2	11	0.45454547	0.83333331	6	3.2904835	9.1409168	1669	38	22	46	55.60619	1.2088301	20	5	0.10204082	23	49	1	6	0.12244898	25	0	14.469275	13.522061	8.7970552	8.0998411	0	336.43799	26	0	24	0	0	0	2	0	0	0	29	17.606237	16.192024	12.898979	11.582483	0	0.42228913	5.8579812	134	1.3978647	1.4132864	-1.4132864	0.10956387	0.14113595	26.140177	79.211113	0	8.6190128	0	0	0	31.135427	183.82356	0	13.296394	0	0	0	1	0.66697323	0	0	0.33302674	0	342.22568	228.25539	0	0	113.9703	0	1.414	-1.411	1.414	-1.411	0.1096181	0.14103472	1	0.66697323	0	0	0.33302674	0	342.22568	228.25539	0	0	113.9703	0	0.1096181	0.14103472	19.322235	9.9722996	5.2992001	12.954044	6.5687218	3.4466493	3.2727504	57.77586	22.524139	10.817345	1	0	0	1	22	9.4210396	0	0	9.4210396	293.38705	13.399102	0	5.8986702	0	20.644976	0	0	6.37115	35.531414	0	305.08005	0	2.7567475	11.06957	0	16.663008	0	6.37115	25.790905	318.80255	2.7567475	0	24.389999	0.6667152	342.22568	504.62024	6.8270001	2.1035519	-163.01363	-1283.0638	137.57512	-8.4266796	8.4266796	-0.33605	95.444405	10.147618	1.073543	61.917522	0.048908636	-1.966439	0.30820322	6.6200728	0.90978861	16.402079	60.843979	1.369073	-163.15698	-1274.9823	129.35533	-8.6470804	8.6470804	-0.50524998	0.25360566	5252.2598	3.9511235	2.3549855	-150.61911	-1259.2788	130.97519	-8.63797	8.63797	-0.47617999	618.29205	339.39542	278.89664	618.29205	0	479.90512	393.52313	60.498783	86.381966	0.54892409	0.45107588	1	0	0.77617872	0.63646805	384.37503	0.93601251	0.18447684	3.3197153	2.3955257	1.4258431	359.4375
0	O=C1C=C2C(OC(=O)C)CC3C4CCC(C(C)CCCC(C)C)C4(C)CCC3C2(C)CC1	101.5	15	0.46666667	0.875	8	3.5990238	9.712862	2811	61	0	78	90.541183	1.1607845	46	13	0.16049382	0	81	3	13	0.16049382	78	0	21.414616	20.189871	13.480575	12.6325	1	442.68399	32	0	29	0	0	0	0	3	0	0	35	23.258783	20.551678	15.058222	13.087025	0	0.3597711	6.129283	178	1.5397154	1.8611975	-1.8611975	0.13947639	0.16529304	215.12598	13.4357	0	8.458519	0	14.708499	0	66.671326	119.84233	0	0	0	27.133842	2.503756	0.90521908	0.46198016	0.063344449	0.094780929	0.53801984	0.031436481	423.53384	216.15125	29.637598	44.346096	251.7287	14.708499	1.8660001	-1.864	1.8660001	-1.864	0.13933548	0.16523606	0.90521908	0.46198016	0.063344449	0.094780929	0.53801984	0.031436481	423.53384	216.15125	29.637598	44.346096	251.7287	14.708499	0.13933548	0.16523606	25.103674	9.5679016	4.6399999	23.092398	8.7767725	4.2479625	6.3336473	84.118477	54.119522	12.995186	2	0	0	0	27	27.133842	0	0	0	374.26242	25.670774	0	7.1385002	0	13.433075	65.19297	0	26.464777	3.185575	0	17.643185	188.68405	199.95609	12.899	58.724319	0	26.464777	9.6542244	0	206.32724	13.433075	199.95609	43.369999	0.65692276	467.87994	673.87524	7.329	7.6095161	-230.27592	-2286.9629	-173.70461	-10.15579	10.15579	-0.094140001	111.55241	35.048073	-3.28824	57.750031	0.051415049	-4.0495749	0.70759678	12.915611	0.097200751	5.0796752	61.038273	6.6391106	-230.99197	-2256.3135	-102.04978	-10.29194	10.29194	-0.30945	1.2770889	10922.177	4.967155	7.3012753	-218.09196	-2271.905	-177.29768	-10.26225	10.26225	-0.19389001	738.86102	544.89636	193.96468	647.64288	91.21814	1016.7766	361.55017	350.93167	655.22644	0.73748153	0.2625185	0.87654221	0.12345777	1.3761405	0.48933446	507.17999	0.92046052	0.083468087	4.544054	1.9254007	1.3128155	480.9375
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(Cc1ccccc1)c1cccc2ccccc21	101.5	10	0.60000002	1.5	4	2.9566524	8.977644	1120	53	22	52	88.142006	1.6950387	17	7	0.12962963	23	54	4	7	0.12962963	27	0	17.936604	13.29001	10.037854	7.8438582	0	475.41299	35	0	24	0	0	0	3	8	0	0	37	25.534805	15.802754	16.684448	11.065646	0	0.32906306	6.2094536	176	0.00000000928	2.9511652	-2.9511652	0.10629341	0.11839291	19.440624	96.309311	0	8.458519	18.782692	6.6995511	13.399102	6.6256189	147.05885	0	0	0	115.36006	7.7675405	0.63171571	0.62925869	0.2798979	0.36828429	0.37074134	0.088386409	277.89291	276.81207	123.12761	162.00896	163.0898	38.881344	2.95	-2.948	2.95	-2.948	0.10644068	0.11838534	0.63171571	0.62925869	0.2798979	0.36828429	0.37074134	0.088386409	277.89291	276.81207	123.12761	162.00896	163.0898	38.881344	0.10644068	0.11838534	29.554419	14.235294	8.2404737	20.019096	9.5225935	5.4625468	5.4466777	63.291481	23.310518	12.332993	2	0	0	1	22	13.566921	0	0	0	258.04568	138.80884	13.566921	5.3819699	25.385227	26.94446	0	152.80502	30.233366	18.868406	0	252.15051	0	13.513671	12.64945	45.119064	25.385227	152.80502	11.614578	13.416171	265.87299	5.6876111	0	174.75999	0.82681024	439.90189	574.99652	6.2639999	2.2107234	-280.97137	-2325.9307	36.60598	-9.1905899	9.1905899	-2.4751501	91.612587	11.478099	-17.911665	55.142002	0.11801169	-5.4976406	2.4702251	7.7762117	1.9895114	14.628037	73.053665	2.1745298	-281.59839	-2246.3333	65.911034	-9.0041103	9.0041103	-2.61147	0.52886677	8692.7412	4.276051	2.2708526	-257.20755	-2292.2109	-9.1996098	-9.3817196	9.3817196	-2.48209	642.94653	278.20432	364.74219	399.35812	243.58838	820.7027	1075.26	86.537888	254.55728	0.43270209	0.56729788	0.62113738	0.37886259	1.2764713	1.6723942	468.05585	1.147561	0.13945824	3.8571291	1.7641805	1.4404104	414.28125
0	O=C1N2CCCCC2Cc2cc(C)cc(C)c12	101.5	8	0.5	1	4	2.6874769	7.9063091	458	30	6	36	46.803318	1.3000922	19	2	0.052631579	6	38	1	2	0.052631579	31	0	10.623047	9.7675848	6.5769081	5.5747504	0	229.323	17	0	15	0	0	0	1	1	0	0	19	11.991199	10.413849	8.1647034	6.5124388	0	0.56150466	5.2479277	94	1.8054353	1.0343063	-1.0343063	0.24687548	0.32387879	86.792999	12.796158	0	0	0	12.949531	0	78.926224	24.509808	0	0	0	13.566921	0	0.88448089	0.50972432	0.059104398	0.11551914	0.49027568	0.056414735	203.02519	117.00295	13.566921	26.516451	112.53869	12.949531	1.036	-1.035	1.036	-1.035	0.24613899	0.32367149	0.88448089	0.50972432	0.059104398	0.11551914	0.49027568	0.056414735	203.02519	117.00295	13.566921	26.516451	112.53869	12.949531	0.24613899	0.32367149	12.055402	4.5918369	2.0618014	9.8168802	3.6874933	1.6374371	2.1293929	40.971066	23.708933	6.8870063	1	0	0	0	14	13.566921	0	0	0	189.50108	12.949531	0	2.8542099	0	8.3830976	3.9819686	18.439579	36.604515	18.868406	0	35.286369	56.605217	66.652031	6.8295498	23.862217	3.1243138	0	16.724268	0	110.75999	23.698362	66.652031	20.309999	0.67443556	229.54164	340.02209	3.0710001	3.5395761	-117.52778	-798.62201	-32.744171	-9.2315798	9.2315798	-0.07632	43.576614	4.2989511	0.38127461	38.950058	0.033840284	-0.49540478	1.0694331	4.2424579	0.15474595	-5.0181227	38.568783	3.2026696	-117.82368	-791.50195	-31.2876	-9.4847298	9.4847298	-0.44663	0.5382024	2108.0789	3.0319331	3.4245965	-109.58776	-782.94476	-41.437351	-9.0246496	9.0246496	-0.20682	451.32233	330.8797	120.44263	425.21909	26.103245	342.79138	124.65812	210.43707	218.13326	0.73313391	0.26686609	0.94216275	0.057837252	0.75952673	0.2762064	265.70715	0.95364988	0.055733826	3.0668325	1.7634234	0.72401822	240.46875
0	O=C(OCC)C(C)C(O)(c1ccccc1)c1ccccc1	101.5	9	0.44444445	0.80000001	5	2.9308419	8.5378523	854	35	12	41	53.407532	1.3026228	20	9	0.21428572	12	42	1	9	0.21428572	29	0	12.32167	11.05796	7.1037049	6.1831746	1	284.35498	21	0	18	0	0	0	0	3	0	0	22	15.294683	12.587576	10.102407	8.1168089	0	0.46827638	5.4594316	104	2.1906447	1.6622941	-1.6622941	0.16148791	0.22770098	29.857702	66.135925	0	0	10.324173	14.708499	0	23.164757	141.29672	0	0	0	13.566921	10.271297	0.84200847	0.60874188	0.077065028	0.15799154	0.39125809	0.080926508	260.45511	188.2997	23.838217	48.870888	121.0263	25.032671	1.661	-1.664	1.661	-1.664	0.16134858	0.22776443	0.84200847	0.60874188	0.077065028	0.15799154	0.39125809	0.080926508	260.45511	188.2997	23.838217	48.870888	121.0263	25.032671	0.16134858	0.22776443	17.355371	8.0222225	3.8548484	13.012812	5.9212909	2.8111022	3.6691735	47.42186	24.73814	8.4142599	2	0	0	1	17	13.566921	0	0	0	245.58594	17.212255	13.566921	3.4331999	25.385227	7.7454643	34.862103	20.926258	10.781946	0	0	176.43184	0	66.652031	8.1796799	34.862103	25.385227	4.4107962	6.37115	0	176.43184	28.671722	66.652031	46.529999	0.69222963	309.32599	410.78131	3.927	0.57287085	-153.54581	-1132.5663	-83.634621	-9.44067	9.44067	0.29617	62.104897	7.119421	-0.98719376	46.582886	0.017546959	0.37246126	0.58210909	7.8747559	0.54139519	-0.071821824	47.57008	0.37807539	-153.92453	-1112.9169	-58.331841	-9.3407497	9.3407497	0.081710003	0.14259727	2700.5601	3.0817435	0.68066514	-144.02348	-1112.1989	-76.47187	-9.5904398	9.5904398	0.15673999	504.59579	331.42776	173.16803	460.63782	43.957985	550.50153	288.15161	158.25974	262.34991	0.65681833	0.34318167	0.91288477	0.087115236	1.0909753	0.57105434	325.8797	0.97262144	0.38827369	2.5420475	1.8623277	1.5839908	292.35938
0	OC1(OC(Cc2ccccc21)c1ccc(OC)cc1)C	101.5	11	0.45454547	0.83333331	6	3.1315756	8.3397694	797	33	12	38	50.120838	1.3189695	18	5	0.125	12	40	0	5	0.125	28	0	11.666969	10.403259	6.7249999	5.4491944	0	270.328	20	0	17	0	0	0	0	3	0	0	22	14.164926	11.750712	9.598485	7.2213283	0	0.49991596	5.4594316	108	1.6397943	1.5107176	-1.5107176	0.14104867	0.23900987	57.23444	64.54808	0	1.1085443	10.324173	0	0	47.674564	73.529427	0	0	0	0	12.775052	0.91354895	0.50142932	0.047811851	0.086451046	0.49857071	0.038639199	244.09505	133.97903	12.775052	23.099226	133.21524	10.324173	1.508	-1.5089999	1.508	-1.5089999	0.14124669	0.23923127	0.91354895	0.50142932	0.047811851	0.086451046	0.49857071	0.038639199	244.09505	133.97903	12.775052	23.099226	133.21524	10.324173	0.14124669	0.23923127	14.917356	6.0117188	3.1224489	11.588001	4.6030974	2.3656602	2.6670346	44.328274	23.509726	7.795846	2	0	0	1	16	2.503756	0	0	0	223.53601	10.962276	13.566921	3.5811701	36.385113	0	10.999887	0	9.5567245	54.252274	0	141.14548	6.4686494	38.569443	7.6764798	10.999887	36.385113	0	21.268803	0	160.01389	0	68.709885	38.689999	0.70777863	267.19427	381.93863	4.2150002	0.85272563	-146.8008	-984.28406	-83.482101	-8.9754496	8.9754496	0.28687999	60.705662	9.6359577	-3.5653105	41.831387	0.025918772	-1.7863001	0.52582777	4.7015953	0.67668158	3.9849739	45.396698	0.5620178	-147.18375	-975.79907	-76.679337	-8.8435402	8.8435402	0.04335	0.26690307	3712.4622	3.7058301	0.74733329	-137.55757	-968.20752	-81.024727	-9.0527802	9.0527802	0.19023	511.59753	339.18265	172.41489	459.87418	51.723366	511.48743	260.17404	166.76776	251.31337	0.66298729	0.33701274	0.8988983	0.10110167	0.99978477	0.50855219	303.25986	0.99499607	0.0867652	3.6428185	1.5217171	1.0730262	271.6875
0	OC1OC(Cc2ccccc21)C1CCCCC1	101.7	9	0.44444445	0.80000001	5	2.8853006	7.8777628	500	26	12	31	39.673759	1.2797986	14	2	0.060606062	12	33	0	2	0.060606062	21	0	9.4134216	8.5579596	5.8067894	5.0771856	0	226.27499	17	0	15	0	0	0	0	2	0	0	19	11.664926	9.957819	8.3433371	6.9494896	0	0.56150466	5.2479277	90	1.6380613	1.2886893	-1.2886893	0.16514039	0.28188774	19.440624	51.824173	0	11.154908	10.324173	0	0	4.4170794	110.29414	0	0	0	0	10.271297	0.90540665	0.57403475	0.047175247	0.094593354	0.42596528	0.047418103	197.13092	124.98251	10.271297	20.595469	92.743881	10.324173	1.289	-1.2869999	1.289	-1.2869999	0.16524437	0.2820513	0.90540665	0.57403475	0.047175247	0.094593354	0.42596528	0.047418103	197.13092	124.98251	10.271297	20.595469	92.743881	10.324173	0.16524437	0.2820513	12.055402	5.3254437	2.5599999	8.9181442	3.8585048	1.8241975	2.024159	37.339104	17.220898	6.7365994	2	0	0	1	15	2.503756	0	0	0	187.87758	0	13.566921	3.1824701	25.385227	0	10.999887	0	9.5567245	18.868406	0	158.78867	14.995152	0	6.5595798	10.999887	25.385227	0	24.551876	0	177.65706	0	0	29.459999	0.7018044	217.72639	322.41888	3.3150001	1.6114912	-119.41645	-763.37567	-43.135872	-9.4604998	9.4604998	0.26862001	46.165302	7.0008321	-0.68561661	36.010307	0.010177676	-1.2891576	0.25499159	4.1888623	0.6607132	-1.2998681	36.695927	0.83698088	-119.6639	-753.75006	-37.739941	-9.3112602	9.3112602	0.01508	0.25242454	1822.5459	2.8380561	0.70341808	-111.86363	-749.15332	-35.325821	-9.4822302	9.4822302	0.17877001	431.08716	269.55594	161.5312	389.17059	41.916569	347.45761	207.89067	108.02473	139.56694	0.62529337	0.37470663	0.90276545	0.097234555	0.80600315	0.48224741	249.96379	0.98958588	0.24138488	2.6122699	1.4423836	1.2834326	228.65625
0	O=C(c1ccccc1)C(=O)c1cccc2ccccc21	101.8	10	0.5	1	5	3.0639687	8.3587685	790	32	16	32	39.921799	1.2475562	12	3	0.088235296	17	34	2	3	0.088235296	15	0	10.744699	9.9282036	6.3902993	5.9820509	1	260.29199	20	0	18	0	0	0	0	2	0	0	22	13.949383	11.949383	9.7708569	8.6161566	0	0.49991596	5.4594316	104	1.6418296	1.2703918	-1.2703918	0.18379369	0.2229123	4.4170794	51.184631	0	0	16.917038	0	0	4.4170794	147.05885	0	0	0	27.133842	0	0.8245883	0.71122855	0.10804763	0.1754117	0.28877148	0.067364067	207.07764	178.60977	27.133842	44.05088	72.518753	16.917038	1.2690001	-1.2690001	1.2690001	-1.2690001	0.18360914	0.22301024	0.8245883	0.71122855	0.10804763	0.1754117	0.28877148	0.067364067	207.07764	178.60977	27.133842	44.05088	72.518753	16.917038	0.18360914	0.22301024	14.917356	6.8400002	3.2766211	9.5310955	4.2559366	1.9993684	2.028187	41.285515	15.034484	7.9599051	2	0	0	0	16	27.133842	0	0	0	198.53609	16.917038	0	3.9054	0	11.375222	0	0	54.095581	0	0	216.86414	0	0	7.9050999	47.724434	0	0	6.37115	5.1459289	211.71822	11.375222	0	34.139999	0.70909363	251.12852	367.07706	4.1960001	3.8384035	-134.80064	-859.53168	16.60367	-9.0087605	9.0087605	-0.98799002	69.60833	5.6644793	3.1965446	53.929092	0.041552812	-1.7761505	1.3956594	5.6328645	1.767133	2.9446864	50.732548	3.8494694	-134.97321	-852.15796	16.686131	-8.8765898	8.8765898	-0.96688002	0.56403989	3080.9116	3.4404023	3.4879439	-125.8827	-843.16162	10.04462	-9.0810404	9.0810404	-1.0482399	484.24097	233.15375	251.0872	427.59158	56.649361	295.8721	318.62964	17.933443	22.75754	0.48148292	0.51851708	0.88301408	0.11698589	0.61100185	0.65799814	277.02463	1.0198156	0.089757487	3.4406817	1.5585489	1.0308129	255.23438
0	O=C1c2ccc(OC)cc2C1=O	102	7	0.42857143	0.75	4	2.4826286	6.8545036	190	16	6	18	26.264662	1.4591479	6	2	0.10526316	6	19	2	2	0.10526316	11	0	6.4567957	5.2320509	3.5086546	2.4880338	1	162.144	12	0	9	0	0	0	0	3	0	0	13	8.7151785	6.0080719	5.736382	3.4663265	0	0.68129086	4.7004399	64	1.9722811	1.0129546	-1.0129546	0.23070434	0.34344271	29.414736	34.050835	0	0	16.917038	0	0	36.764713	0	0	0	0	27.133842	2.503756	0.68283772	0.45237827	0.20191173	0.31716225	0.54762173	0.11525052	100.23029	66.402313	29.637598	46.554638	80.382614	16.917038	1.015	-1.013	1.015	-1.013	0.23054187	0.34353405	0.68283772	0.45237827	0.20191173	0.31716225	0.54762173	0.11525052	100.23029	66.402313	29.637598	46.554638	80.382614	16.917038	0.23054187	0.34353405	8.5917158	3.0470915	1.2345679	5.8155122	1.9800785	0.77667975	0.95959753	22.246758	10.391242	4.2619057	2	0	0	0	6	27.133842	0	0	0	87.500992	27.879314	0	1.0742	10.999887	11.375222	0	0	54.095581	35.383869	0	52.929554	0	5.2434282	4.1655002	47.724434	10.999887	0	11.614578	0	52.929554	11.375222	35.383869	43.369999	0.80556262	146.78493	201.28044	0.99900001	5.8407822	-95.093987	-427.27881	-20.942711	-9.74298	9.74298	-0.90904999	69.898903	51.67152	1.2708673	20.682318	0.000176565	-3.8650172	-7.4843864	5.0655518	0.10282842	-0.03627776	19.411451	5.431375	-95.385445	-426.15204	-48.42622	-9.5246496	9.5246496	-0.85361999	0.88568372	1073.417	2.5729644	5.0794334	-88.345886	-417.37259	-40.964619	-9.7239599	9.7239599	-0.83775997	341.57831	199.10281	142.47549	216.63083	124.94746	202.08936	144.32767	56.627316	57.761677	0.58289069	0.41710931	0.63420552	0.36579451	0.59163404	0.42253175	170.46518	1.050113	0.015030528	2.4647779	1.2872477	0.30217946	154.40625
0	O=C1CCC2(C)C(CCC3C4CCCC4(C)CCC32)C1	102	9	0.44444445	0.80000001	5	2.871006	8.3704844	699	40	0	50	54.275471	1.0855094	30	2	0.03773585	0	53	1	2	0.03773585	52	0	13.288717	12.880469	9.045825	8.8417006	0	274.448	20	0	19	0	0	0	0	1	0	0	23	13.957819	12.957819	9.5284405	8.9510899	0	0.51481563	5.523562	120	1.6224166	0.98184103	-0.98184103	0.13614061	0.30290094	145.36421	0	8.458519	0	0	0	0	60.909191	46.196667	0	0	0	13.566921	0	0.95057505	0.43961659	0.049424928	0.049424928	0.56038338	0	260.92859	120.67278	13.566921	13.566921	153.82272	0	0.98500001	-0.97899997	0.98500001	-0.97899997	0.13604061	0.30337077	0.95057505	0.43961659	0.049424928	0.049424928	0.56038338	0	260.92859	120.67278	13.566921	13.566921	153.82272	0	0.13604061	0.30337077	13.648394	4.4967132	1.8888888	13.022482	4.279418	1.7942191	2.786432	54.245789	33.754211	8.1900082	1	0	0	0	18	13.566921	0	0	0	225.73601	8.458519	0	4.9882998	0	5.6876111	23.862217	0	17.643185	0	0	0	188.68405	66.652031	8.1351004	23.862217	0	17.643185	0	0	188.68405	5.6876111	66.652031	17.07	0.64782548	274.49551	423.64496	4.6690001	3.1408122	-137.40324	-1150.46	-91.097153	-10.20367	10.20367	0.94270998	76.301353	19.89423	-1.3874097	36.552078	0.23414814	-1.9495642	0.20193207	8.0883341	0.009685703	11.330628	37.939487	2.7397404	-137.79462	-1132.1232	-43.809269	-10.54345	10.54345	0.72399002	0.55594504	3004.6057	3.3087482	2.9455819	-130.51991	-1136.1317	-87.601692	-10.45269	10.45269	0.84965003	486.38583	381.20493	105.18092	449.84915	36.536694	375.48685	102.97211	276.02402	272.51474	0.78375006	0.21624996	0.92488128	0.075118743	0.77199382	0.21170869	312.48059	0.90478915	0.16003786	2.9026737	1.5554701	1.1612068	303.32812
0	O1CCOc2cc(Nc3ccc4cc(OC)ccc4c3)ccc12	102	14	0.5	1	7	3.4975612	8.7104912	1304	36	16	40	57.924744	1.4481187	17	4	0.093023255	17	43	0	4	0.093023255	26	0	12.835111	11.110366	7.5620728	5.4641018	0	307.349	23	0	19	0	0	0	1	3	0	0	26	15.648053	12.819627	11.313994	7.5656462	0	0.46357921	5.7004399	124	1.2630799	1.6351733	-1.6351733	0.081692278	0.21275628	38.396759	106.60728	25.536053	0	0	0	0	90.201408	24.509808	0	0	0	0.13689101	7.5112681	0.9738881	0.41775212	0.026111891	0.026111891	0.58224785	0	285.25131	122.35938	7.6481595	7.6481595	170.5401	0	1.633	-1.635	1.633	-1.635	0.082057565	0.21284404	0.9738881	0.41775212	0.026111891	0.026111891	0.58224785	0	285.25131	122.35938	7.6481595	7.6481595	170.5401	0	0.082057565	0.21284404	16.467455	7.4861112	3.8194444	12.279867	5.5020761	2.7764053	2.9375982	48.281483	24.992519	8.9007673	0	0	0	1	14	0	0	0	5.6825762	226.4689	46.285931	0	4.3632002	32.999664	18.01075	0	41.852516	0	35.383869	0	163.93459	0	21.24378	9.1214705	0	32.999664	0	15.730285	28.670174	158.78867	41.852516	35.383869	39.720001	0.72569478	292.89948	423.52377	4.0539999	1.6914638	-166.21732	-1102.3489	-29.344549	-7.7969499	7.7969499	-0.34496	95.825798	16.167168	1.2208885	60.674412	0.030244231	-3.9339857	0.71412104	5.1484485	0.13672972	13.091408	59.453526	1.4552217	-166.59042	-1097.9846	-39.949959	-7.8730898	7.8730898	-0.41462001	0.32522854	6867.7573	4.7270651	1.6411179	-154.14638	-1082.418	-36.890381	-7.9879498	7.9879498	-0.42765	566.67877	387.27017	179.40862	531.29572	35.383064	632.41217	293.33307	207.86156	339.0791	0.68340331	0.31659666	0.93756062	0.062439371	1.1159977	0.51763552	324.44943	1.0392739	0.021090446	4.947453	1.2809042	0.71849632	295.73438
0	O=C(Oc1cc(C)ccc1C1(Oc2cc(C)ccc2C(C)(C)C1)C)C	102	10	0.5	1	5	3.1453466	9.0315228	1356	44	12	51	64.219879	1.2592132	26	9	0.16981132	12	53	1	9	0.16981132	40	0	15.895953	14.671208	8.7037954	7.6831746	1	338.44699	25	0	22	0	0	0	0	3	0	0	27	18.405413	15.991199	11.60481	9.4491606	0	0.42433795	5.7548876	138	1.8348829	1.5009414	-1.5009414	0.17589289	0.22221424	106.26394	42.509354	0	0	0	14.708499	0	96.079773	86.514969	0	0	0	16.070677	2.503756	0.90872663	0.55167598	0.050937567	0.091273397	0.44832402	0.04033583	331.36804	201.16917	18.574432	33.282932	163.4818	14.708499	1.502	-1.502	1.502	-1.502	0.17576565	0.22237018	0.90872663	0.55167598	0.050937567	0.091273397	0.44832402	0.04033583	331.36804	201.16917	18.574432	33.282932	163.4818	14.708499	0.17576565	0.22237018	19.753086	7.197279	4.1352797	15.559336	5.609046	3.197016	3.4909213	58.46262	33.213383	9.962369	1	0	0	0	19	13.566921	0	0	0	295.94431	36.633049	0	5.5157399	21.999775	7.7454643	23.862217	0	12.7423	0	0	105.85911	18.868406	210.44295	9.9406996	23.862217	21.999775	0	23.229156	0	124.72751	7.7454643	199.95609	35.529999	0.68133473	364.65097	496.74112	5.8530002	4.8679533	-179.33691	-1483.7744	-81.776512	-8.8473997	8.8473997	-0.057569999	98.785027	19.841959	-2.1114085	56.704075	0.10997343	0.43537292	0.63878459	8.7153788	0.8220818	12.774857	58.815483	4.5386662	-179.82021	-1460.6561	-70.611603	-8.8231802	8.8231802	-0.33833	0.96047527	4308.2207	3.5678258	4.6329603	-168.6348	-1460.51	-90.163643	-8.9854498	8.9854498	-0.15141	585.73981	384.92032	200.8195	540.57312	45.166702	578.15033	301.63089	184.1008	276.51941	0.65715235	0.34284762	0.92288947	0.077110521	0.98704284	0.51495713	382.65985	0.9688946	0.12694627	3.2900386	2.1275449	1.172225	349.3125
0	O=C(Nc1ccc(cc1)CCCCCCC)c1ccc(cc1)CC	102	18	0.5	1	9	3.8448634	8.8059816	1738	31	12	53	64.590843	1.218695	29	12	0.22222222	12	54	1	12	0.22222222	41	0	14.976798	14.068549	9.2181787	8.5140543	0	323.47998	24	0	22	0	0	0	1	1	0	0	25	17.20046	15.493353	11.723877	10.330029	0	0.42571631	5.643856	112	1.5592749	1.5364261	-1.5364261	0.16682892	0.20967074	94.215813	34.123089	0	8.6190128	0	12.949531	0	79.540634	121.32022	0	0	0	13.566921	0.13689101	0.92687136	0.58869982	0.037599068	0.073128618	0.41130018	0.035529554	337.81876	214.56467	13.703812	26.653343	149.90744	12.949531	1.538	-1.5369999	1.538	-1.5369999	0.16644993	0.20949903	0.92687136	0.58869982	0.037599068	0.073128618	0.41130018	0.035529554	337.81876	214.56467	13.703812	26.653343	149.90744	12.949531	0.16644993	0.20949903	20.313601	11.583767	7.4243975	15.830972	8.9227867	5.6709709	5.8856826	59.958996	33.321003	10.289466	1	0	0	1	20	13.566921	0	0	5.6825762	302.56995	19.649082	0	6.0141401	0	23.269535	0	0	33.418941	37.736813	0	141.14548	94.342026	69.408775	10.26782	23.862217	0	0	9.5567245	20.767498	273.2243	5.2587838	66.652031	29.1	0.63979232	364.47211	505.60153	6.6149998	3.4894576	-162.38707	-1165.2439	-38.167179	-8.5233603	8.5233603	-0.27645001	49.685658	7.1959877	-1.2859292	47.121735	0.053419676	0.2487765	0.83234501	4.5046945	1.4826446	-10.022524	48.407665	3.3381939	-162.78593	-1153.826	-27.078381	-8.6627598	8.6627598	-0.36471	0.46864602	11492.649	5.9605503	3.2982767	-152.24335	-1147.5343	-38.078468	-8.5255098	8.5255098	-0.37491	686.60657	468.89212	217.71442	653.34283	33.263706	721.15607	334.62708	251.17769	386.52902	0.68291241	0.31708759	0.95155346	0.048446536	1.0503193	0.48736364	409.84207	0.87730825	0.011925505	6.5469213	1.3186892	0.71494973	368.71875
0	O=C(OC)C=CC(=O)OC	102	7	0.42857143	0.75	4	2.6185758	6.2803855	141	9	0	18	27.548876	1.530493	8	6	0.35294119	0	17	3	7	0.41176471	14	0	5.7876935	4.1547008	2.5436769	0.91068363	0	144.12599	10	0	6	0	0	0	0	4	0	0	9	7.9831276	4.5689139	4.7019072	1.3164966	0	0.68007702	4.1699252	38	3.2184293	1.1501619	-1.1501619	0.24910474	0.27404407	74.505119	34.123089	0	0	0	29.416998	0	0	0	0	0	0	27.133842	5.0075121	0.63828897	0.18885952	0.18885952	0.361711	0.81114048	0.17285147	108.62821	32.141354	32.141354	61.558353	138.04521	29.416998	1.152	-1.15	1.152	-1.15	0.24913195	0.27391306	0.63828897	0.18885952	0.18885952	0.361711	0.81114048	0.17285147	108.62821	32.141354	32.141354	61.558353	138.04521	29.416998	0.24913195	0.27391306	10	5.7600002	5.5308642	7.4767003	4.1497393	3.8643796	3.1026359	19.102345	14.493656	3.5165033	2	0	0	0	4	27.133842	0	0	0	102.93385	34.424511	0	-0.1114	0	15.490929	69.724205	0	0	70.767738	0	35.286369	0	0	3.3171999	69.724205	0	0	0	0	35.286369	15.490929	70.767738	52.599998	0.80856162	170.18657	178.24986	0.472	0.009273619	-93.661484	-381.32684	-151.24669	-11.44787	11.44787	-0.99181002	17.896599	9.0784168	-4.7605853	9.4322529	0.0000509	-2.9188738	0.11155058	0.19252218	1.1119376	-0.91819477	14.192838	0.22052664	-94.057373	-378.54813	-148.15295	-11.16284	11.16284	-0.81107998	0.00098313	1049.4344	2.698401	0.012649111	-87.09536	-372.98779	-144.56967	-11.34955	11.34955	-0.99823999	344.24469	278.71729	65.527405	246.9697	97.274994	321.08231	75.356514	213.18988	245.72578	0.80964875	0.19035125	0.71742487	0.28257513	0.93271536	0.21890394	170.8049	1.019797	0.019048611	3.0310719	1.0060998	0.41833854	141.32812
0	S(C)C(SC)=C(C#N)C(=O)N	102	5	0.40000001	0.66666669	3	2.2694089	6.6314626	158	14	0	19	37.200848	1.9579394	8	7	0.3888889	0	18	2	8	0.44444445	15	1	7.8823018	4	5.1406407	0.75	0	188.27499	11	0	6	0	0	0	2	1	0	2	10	8.8533716	4.4391575	5.1674323	1.0749149	0	0.64681429	4.321928	44	4.0411644	1.0897276	-1.0897276	0.23987038	0.33516964	25.592316	6.1606631	22.508045	17.238026	0	12.949531	0	41.447479	0	39.521236	17.742489	0	13.566921	6.6511192	0.83691651	0.58476996	0.099411234	0.16308352	0.41523004	0.063672282	170.21025	118.92924	20.21804	33.167572	84.448586	12.949531	1.087	-1.089	1.087	-1.089	0.2401104	0.33516988	0.83691651	0.58476996	0.099411234	0.16308352	0.41523004	0.063672282	170.21025	118.92924	20.21804	33.167572	84.448586	12.949531	0.2401104	0.33516988	11	5.625	3.2653062	10.872495	5.5528107	3.2198036	5.4884458	24.696344	14.263656	4.915441	2	0	0	1	7	31.30941	0	0	17.742489	130.95897	12.949531	0	0.47688401	32.897186	5.2587838	23.862217	47.661102	0	66.567924	0	0	0	64.439079	4.8865399	23.862217	31.059357	0	19.787321	32.897186	0	5.2587838	127.82143	66.879997	0.87089235	203.37782	216.18631	0.60000002	4.9343562	-86.759972	-410.17041	8.9736795	-8.8656998	8.8656998	-1.00674	27.434021	5.0132756	-1.2129339	8.0877123	0.021900089	-5.9339428	-0.54628706	1.2694652	0.48691246	13.587955	9.3006458	5.5349283	-89.927452	-412.64725	4.1069198	-9.8378801	9.8378801	-1.36685	0.69843996	1065.5031	2.3789265	6.2792244	-79.053772	-393.35492	25.355511	-9.0671597	9.0671597	-1.59913	358.41086	161.03976	197.37109	317.0401	41.370735	175.05022	214.93712	36.331337	39.886906	0.44931608	0.55068392	0.88457173	0.11542824	0.48840657	0.59969479	203.19675	1.1413848	0.18279691	2.0071507	1.5992638	0.85815233	164.95312
0	S1c2[nH0][nH0]c([nH0]2NC1c1occc1)COc1ccccc1	102	12	0.5	1	6	3.3655899	8.4543219	1012	27	16	33	60.142487	1.8224996	12	4	0.11111111	16	36	0	4	0.11111111	20	0	11.786141	7.9032593	7.3670678	3.5082538	0	300.34201	21	0	14	0	0	0	4	2	0	1	24	14.070704	9.2507124	10.398979	4.9663267	0	0.49641782	5.5849624	114	1.2731867	1.8319974	-1.8319974	0.11362082	0.25397962	0	69.617264	41.416233	11.190562	13.166624	0	0	49.019615	56.52533	18.842079	0	3.8753545	0	5.0075121	0.9179281	0.49605304	0.033063531	0.08207193	0.50394696	0.049008399	246.61108	133.2699	8.8828669	22.049492	135.39069	13.166624	1.8329999	-1.8329999	1.8329999	-1.8329999	0.11347517	0.25368249	0.9179281	0.49605304	0.033063531	0.08207193	0.50394696	0.049008399	246.61108	133.2699	8.8828669	22.049492	135.39069	13.166624	0.11347517	0.25368249	14.583333	6.6299357	3.2	11.148985	4.9952183	2.384058	2.6519816	41.545517	21.870483	8.0914574	2	0	0	1	11	18.842079	0	0	9.4210396	183.21265	46.281738	0	2.9319999	10.999887	52.990814	0	0	7.776741	10.200425	0	143.40872	2.3471277	58.389229	7.7779698	9.5073462	46.102474	0.69307917	15.367297	17.888229	164.33498	0	32.21954	65.110001	0.82063544	268.66058	365.98712	2.109	5.9994903	-156.73518	-992.55267	134.55351	-8.7792702	8.7792702	-0.78110999	43.040398	14.369944	3.6822798	22.57621	0.005344525	-3.510015	-0.87998962	3.4724412	0.34443691	3.4964473	18.89393	5.6344757	-158.62267	-994.10095	56.862011	-9.0851898	9.0851898	-0.20238	0.62394828	4542.7305	3.889112	6.5200043	-141.40552	-965.33215	99.098503	-9.2218304	9.2218304	-1.06262	536.33954	292.12082	244.21872	505.15823	31.181307	535.45746	447.65292	47.902115	87.804581	0.54465652	0.45534348	0.94186276	0.058137249	0.99835539	0.83464462	301.55023	1.1336334	0.08387766	3.7097411	1.7585918	1.074402	264.9375
0	Clc1ccccc1C=C(C#N)c1scc([nH0]1)c1sccc1	102	11	0.45454547	0.83333331	6	3.2684441	8.4805565	978	28	16	30	50.677391	1.6892464	9	4	0.125	16	32	1	5	0.15625	14	1	13.173963	8.6961527	8.2754431	4.3987174	0	328.84698	21	0	16	1	0	0	2	0	0	2	23	14.656489	10.53517	10.275188	6.357738	0	0.48250595	5.523562	108	1.5197324	1.1767323	-1.1767323	0.15280885	0.22031425	24.160297	36.331627	20.299505	39.521236	0	0	0	26.718348	109.27203	14.230966	17.742489	0	5.6825762	0	0.98066884	0.5907163	0.019331181	0.019331181	0.40928373	0	288.27649	173.64641	5.6825762	5.6825762	120.31267	0	1.176	-1.177	1.176	-1.177	0.15306123	0.22005098	0.98066884	0.5907163	0.019331181	0.019331181	0.40928373	0	288.27649	173.64641	5.6825762	5.6825762	120.31267	0	0.15306123	0.22005098	15.879017	7.5130072	3.8548484	12.728726	5.9511862	3.0256491	3.6071916	44.341137	16.798862	9.2231369	2	0	0	0	17	23.425066	0	0	0	248.75269	15.375164	0	5.6154842	0	16.78553	0	47.661102	4.115149	0	0	148.29247	17.643185	101.70402	9.0703001	0	47.844887	0	20.716896	10.801331	137.49113	17.643185	101.70402	36.68	0.83689433	293.95908	392.93729	4.6040001	1.7422804	-145.08531	-893.46368	139.74187	-8.7210798	8.7210798	-0.98553002	42.159252	7.3134665	-0.60651332	26.244078	0.002546505	-1.4583683	-0.045975693	2.770854	0.089291304	5.8742805	26.850592	2.8239379	-147.25867	-893.0307	121.82774	-8.9399204	8.9399204	-1.10814	0.42370749	5322.1294	4.0229607	2.9396796	-131.99493	-867.4881	149.92468	-9.1433897	9.1433897	-1.4100699	546.82983	279.70377	267.12607	542.39758	4.4322643	328.93164	314.40738	12.577703	14.524252	0.51150054	0.48849943	0.9918946	0.008105381	0.60152465	0.57496381	319.14005	1.1167467	0.053983107	3.9965863	1.5713738	0.92857748	294.46875
0	O=[N+]([O-])c1ccccc1C=Cc1[nH0]c2ccccc2cc1	102	11	0.45454547	0.83333331	6	3.3067198	8.4668684	1004	31	16	33	49.958588	1.5138966	12	3	0.085714288	17	35	2	4	0.11428571	16	0	11.139127	9.4282036	6.5120363	5.4760675	0	276.29498	21	0	17	0	0	0	2	2	0	0	23	14.656489	11.372033	10.237184	7.932653	0	0.48250595	5.523562	108	1.4650134	1.3050861	-1.3050861	0.21314508	0.19792871	14.463444	70.820305	0	0	0	6.6995511	0	61.274521	73.529427	0	0	5.6825762	33.931049	0	0.82615232	0.65471846	0.1486993	0.17384769	0.34528154	0.025148382	220.08769	174.41757	39.613625	46.313175	91.983299	6.6995511	1.307	-1.306	1.307	-1.306	0.21270084	0.19754978	0.82615232	0.65471846	0.1486993	0.17384769	0.34528154	0.025148382	220.08769	174.41757	39.613625	46.313175	91.983299	6.6995511	0.21270084	0.19754978	15.879017	7.5130072	4.0500002	10.318296	4.765727	2.5215666	2.3416278	41.725517	15.694484	8.1428299	1	0	0	0	15	5.6825762	0	0	0	198.14705	54.029701	0	4.3133998	0	23.871145	0	50.935009	5.9423227	0	0	181.14894	35.286369	2.7567475	8.3767405	7.0856161	16.78553	50.935009	5.9423227	7.4738488	176.43184	35.286369	0	58.709999	0.73946023	266.40088	373.64417	4.6059999	5.1477346	-147.05898	-921.94226	102.04743	-9.0349197	9.0349197	-0.92591	68.183861	5.0411959	-0.35640118	48.028622	0.034417868	-5.586966	1.0225365	4.1013083	0.25326708	9.9557791	48.385025	5.1974483	-147.26331	-917.7428	99.803238	-8.9233904	8.9233904	-0.93083	1.2112185	4237.269	3.9161246	5.2065115	-134.69759	-900.75153	81.780327	-9.1620703	9.1620703	-1.04443	517.73682	263.94806	248.66649	433.04843	84.688354	344.9801	324.75845	15.281564	20.22167	0.50981128	0.48029518	0.83642584	0.16357414	0.66632336	0.62726551	291.81149	1.0445318	0.049520895	3.9395516	1.5246753	0.8766799	264.51562
0	O=[N+]([O-])c1cccc(c1)C=Cc1ccccc1	102	10	0.5	1	5	3.1477797	7.8428535	582	21	12	28	41.249222	1.4731865	11	3	0.10344828	12	29	2	4	0.13793103	15	0	9.114563	7.850853	5.2314897	4.6427345	0	225.24699	17	0	14	0	0	0	1	2	0	0	18	12.087576	9.5102253	8.2540197	6.7659864	0	0.54234898	5.1699252	82	1.6848863	1.0704186	-1.0704186	0.25381261	0.24133493	24.509808	50.947281	0	0	0	6.6995511	0	4.4170794	110.29414	0	0	0	33.931049	0	0.82395673	0.64403367	0.14701565	0.1760433	0.35596633	0.029027656	190.1683	148.64226	33.931049	40.6306	82.156639	6.6995511	1.071	-1.071	1.071	-1.071	0.25396827	0.24089636	0.82395673	0.64403367	0.14701565	0.1760433	0.35596633	0.029027656	190.1683	148.64226	33.931049	40.6306	82.156639	6.6995511	0.25396827	0.24089636	13.432098	6.8052931	4.3017831	8.7732611	4.3133078	2.661411	2.225987	34.678722	13.281277	6.6945391	0	0	0	0	14	0	0	0	0	182.33855	40.6306	0	3.7651999	0	7.0856161	0	50.935009	6.37115	0	0	158.78867	35.286369	2.7567475	6.8466401	7.0856161	0	50.935009	6.37115	2.7567475	158.78867	35.286369	0	45.82	0.72496033	230.7989	310.70251	4.4819999	5.7080956	-120.86652	-668.31146	64.51181	-8.9736404	8.9736404	-1.14978	52.055092	6.2593784	-1.6965324	40.787056	0.000140358	-3.9645176	1.1508386	3.6996877	0.86956728	0.15799156	42.483589	5.908226	-121.04917	-664.01624	80.181602	-8.8977499	8.8977499	-1.26319	1.160746	3426.1858	3.9001019	5.566762	-111.60619	-653.97394	52.627441	-9.0785599	9.0785599	-1.21745	453.38101	217.30257	236.07843	368.27585	85.105164	232.73105	252.84	18.775864	20.10895	0.4792935	0.52070647	0.81228775	0.18771225	0.51332337	0.55767667	252.74187	0.98691094	0.000013	3.6732154	1.5424478	0.013239228	228.23438
0	O=C(Oc1cccc(N=[N+]([O-])c2cccc(OC(=O)C)c2)c1)C	102	13	0.46153846	0.85714287	7	3.5007758	8.7327719	1342	30	12	37	61.837166	1.6712748	14	8	0.21052632	12	38	3	9	0.23684211	23	0	12.554471	9.6188021	6.6972671	4.6427345	1	314.297	23	0	16	0	0	0	2	5	0	0	24	16.819626	11.120955	10.935561	6.4206867	0	0.43892586	5.5849624	112	1.7798523	1.7851912	-1.7851912	0.14788234	0.15568069	94.297028	51.040127	0	0	6.6995511	29.416998	0	36.764713	39.328522	0	26.386564	0	32.141354	0	0.78404516	0.42591542	0.10168906	0.21595487	0.57408458	0.11426581	247.81696	134.62115	32.141354	68.257904	181.4537	36.11655	1.785	-1.7869999	1.785	-1.7869999	0.14789917	0.15556799	0.78404516	0.42591542	0.10168906	0.21595487	0.57408458	0.11426581	247.81696	134.62115	32.141354	68.257904	181.4537	36.11655	0.14789917	0.15556799	19.326389	9.4746094	6.7901235	13.533203	6.5174561	4.6079283	3.834872	43.705101	22.670898	8.3289137	4	0	0	0	10	53.520405	0	0	0	185.28485	67.304466	0	3.4628999	21.999775	19.414993	47.724434	26.836138	0	16.663008	0	141.14548	0	82.652382	8.0877399	51.648499	38.662785	26.836138	10.486856	5.513495	141.14548	15.490929	66.652031	93.709999	0.79021883	316.07486	397.73413	3.217	7.5988922	-184.40207	-1161.5217	-36.83493	-9.6611795	9.6611795	-0.98926002	69.781181	16.41571	-8.0569544	36.892941	0.073780775	-4.6566877	0.40697104	4.3828406	0.32375702	11.608939	44.949894	7.0971422	-184.93083	-1153.8169	-58.437241	-9.4082804	9.4082804	-1.1634099	1.4830563	5873.0039	4.3227491	7.4823871	-169.15118	-1138.2095	-73.209976	-9.6078196	9.6078196	-1.19564	573.43555	374.43985	198.99573	456.14957	117.28602	668.37512	355.60535	175.44412	312.76978	0.65297633	0.34702367	0.79546785	0.20453216	1.1655627	0.62013131	330.73227	1.1004436	0.095096037	4.1383815	1.7470006	1.2761794	285.60938
0	O=C1Cc2cc(C)c(C)c(C)c21	102.5	6	0.5	1	3	2.2679915	6.8883042	177	18	6	24	28.965803	1.2069085	12	3	0.12	6	25	1	3	0.12	18	0	7.6927052	7.2844572	4.2385812	4.0344572	0	160.216	12	0	11	0	0	0	0	1	0	0	13	8.878315	7.878315	5.6090608	5.0317106	0	0.68129086	4.7004399	66	2.1157377	0.61981881	-0.61981881	0.27101693	0.47060809	57.829098	4.2653861	0	8.458519	0	0	0	65.077194	12.254904	0	0	0	13.566921	0	0.91596931	0.56300944	0.084030665	0.084030665	0.43699053	0	147.8851	90.899017	13.566921	13.566921	70.553001	0	0.62	-0.62	0.62	-0.62	0.27096775	0.47096774	0.91596931	0.56300944	0.084030665	0.084030665	0.43699053	0	147.8851	90.899017	13.566921	13.566921	70.553001	0	0.27096775	0.47096774	8.5917158	2.75	1.1479592	6.3585672	1.9732467	0.803783	1.0455852	28.163515	14.076484	4.899334	1	0	0	0	10	13.566921	0	0	0	130.88504	8.458519	0	2.35063	0	5.6876111	0	0	39.790092	18.868406	0	17.643185	0	99.978043	4.8687501	23.862217	0	0	15.927875	0	36.511589	5.6876111	99.978043	17.07	0.672333	161.45203	238.29858	2.464	3.2353303	-82.062263	-440.54095	14.61258	-9.2988596	9.2988596	-0.31549999	42.694435	19.574615	-0.55182904	21.617779	0.000131826	-1.885118	-2.5149782	4.5944481	1.014122	-0.57755864	22.169607	2.8118	-82.283707	-438.40448	2.9885499	-9.4652901	9.4652901	-0.5359	0.56323403	947.52057	2.4318757	2.9149961	-77.234673	-431.96457	-2.7330899	-9.3822699	9.3822699	-0.36087	359.24734	239.19249	120.05485	327.32489	31.922441	148.29935	74.434006	119.13763	73.865334	0.66581559	0.33418438	0.9111408	0.08885923	0.41280568	0.20719431	197.33998	0.90421724	0.057293758	2.1549559	1.8442988	0.5158127	177.1875
0	ClN(C=C1C(=O)C2(C)CCC1C2(C)C)c1ccccc1	102.5	9	0.44444445	0.80000001	5	3.0087366	8.3503351	772	36	6	40	56.951694	1.4237924	20	5	0.11904762	6	42	2	6	0.14285715	34	0	12.945021	10.955666	7.4815331	6.2885108	0	289.806	20	0	17	1	0	0	1	1	0	0	22	14.543606	11.966255	9.3768454	7.4805636	0	0.49991596	5.4594316	114	1.6972321	1.0080775	-1.0080775	0.16549653	0.28940848	85.369408	25.592316	0	8.458519	0	0	0	75.072655	93.007744	0	0	0	13.566921	0	0.95493728	0.60334402	0.045062713	0.045062713	0.39665598	0	287.50064	181.64732	13.566921	13.566921	119.42024	0	1.012	-1.0089999	1.012	-1.0089999	0.16501977	0.28939545	0.95493728	0.60334402	0.045062713	0.045062713	0.39665598	0	287.50064	181.64732	13.566921	13.566921	119.42024	0	0.16501977	0.28939545	14.917356	5.0253062	2.1176472	12.961879	4.3323345	1.8151492	2.8077598	47.33786	25.222139	8.2267427	1	0	0	0	16	13.566921	0	0	0	256.76163	15.158071	0	4.5559001	3.4565461	5.6876111	23.862217	0	4.4107962	3.185575	0	105.43027	37.736813	141.54434	8.2475996	23.862217	0	7.867342	3.185575	2.7567475	143.16708	5.6876111	138.78758	20.309999	0.7273491	301.06757	398.44141	3.368	3.0797679	-145.30547	-1013.2485	36.283772	-8.83885	8.83885	-0.31494999	317.71481	187.32396	1.0379171	77.526138	0.085460462	-3.2591908	-2.2986145	43.384373	0.045014657	11.801473	76.466621	5.6611147	-144.61061	-998.94275	121.82116	-6.66505	6.66505	-2.9587901	0.78962076	3450.9519	3.450768	3.8091645	-134.18582	-992.21149	0.51363999	-8.7605896	8.7605896	-0.40088999	508.30707	296.80646	211.50061	485.52765	22.779417	300.36813	213.40411	85.305855	86.964027	0.58391172	0.41608828	0.95518571	0.044814285	0.59091866	0.41983306	305.9679	1.0043093	0.087104164	3.4481828	1.5938329	1.0176765	288.5625
0	Brc1ccc([S+2]([O-])([O-])N=C(SC)SC)cc1	102.5	9	0.44444445	0.80000001	5	2.9269185	7.6973228	453	22	6	26	53.707939	2.06569	10	6	0.23076923	6	26	1	7	0.26923078	19	0	12.711307	5.809401	8.8612843	1.8213673	0	340.28601	16	1	9	0	0	0	1	2	0	3	16	12.181798	6.5604777	7.4915304	2.6329932	0	0.54356444	5	76	2.5004144	1.0267398	-1.0267398	0.28076148	0.22336031	52.354332	37.818829	0	0	0	4.1846013	0	65.957283	43.624847	39.521236	8.0752068	32.016521	0	0	0.87233025	0.66723043	0.11291201	0.12766975	0.33276954	0.014757747	247.35173	189.1951	32.016521	36.201126	94.357758	4.1846013	1.024	-1.025	1.024	-1.025	0.28125	0.22341463	0.87233025	0.66723043	0.11291201	0.12766975	0.33276954	0.014757747	247.35173	189.1951	32.016521	36.201126	94.357758	4.1846013	0.28125	0.22341463	14.0625	6.0743804	4.0767999	17.630804	7.7322774	5.2486048	8.5203915	36.961929	24.57807	7.4932475	3	0	0	0	11	40.091728	0	0	0	215.58589	20.757282	0	2.8371	0	48.171688	6.6407428	0	0	80.112862	0	73.627838	0	110.39317	7.6518798	48.171688	15.179776	1.5507339	0	3.0551045	70.572739	0	180.41626	46.5	1.0502183	283.55286	324.01453	4.3000002	4.815743	-133.26505	-736.18341	-13.75869	-9.2951097	9.2951097	-0.97443998	22.226448	5.4209142	-3.1517613	17.533045	0.006234269	-6.4404483	0.052933421	1.3260714	0.49597365	-2.1127498	20.684807	5.5847549	-137.5184	-737.71411	103.3592	-10.30435	10.30435	-1.68287	1.4834822	4862.79	3.7802517	4.6770401	-124.91653	-709.62842	-11.51462	-9.3508997	9.3508997	-1.05887	483.41214	194.30342	289.1087	432.793	50.619133	198.96671	296.33643	94.805267	97.369705	0.40194157	0.5980584	0.89528781	0.10471217	0.41158816	0.61300987	291.34155	1.3465841	0.098770544	2.9439158	1.7537032	0.92520744	252.70312
0	Oc1ccc(C)cc1C(O)c1ccccc1	102.5	8	0.5	1	4	2.8032303	7.7100439	430	23	12	30	38.60078	1.2866926	14	5	0.16129032	12	31	0	5	0.16129032	19	0	9.09058	8.1961527	5.2078733	4.7260675	0	214.26399	16	0	14	0	0	0	0	2	0	0	17	11.543606	9.5436058	7.6815405	6.5268402	0	0.56510133	5.0874629	80	1.9417877	1.2805213	-1.2805213	0.169717	0.29866257	15.004698	46.846992	4.9049287	0	20.648346	0	0	35.419662	85.784325	0	0	0	0	15.535081	0.83857065	0.61005002	0.069308475	0.16142935	0.38995001	0.092120878	187.9606	136.73907	15.535081	36.183426	87.404968	20.648346	1.2819999	-1.279	1.2819999	-1.279	0.16926678	0.29867083	0.83857065	0.61005002	0.069308475	0.16142935	0.38995001	0.092120878	187.9606	136.73907	15.535081	36.183426	87.404968	20.648346	0.16926678	0.29867083	12.456747	5.5576558	3.0297265	9.0254297	3.931736	2.1050906	2.2178504	35.579102	15.304898	6.4389062	2	0	0	2	13	0	0	0	0	170.96054	8.458519	27.133842	2.87782	50.770454	0	0	0	9.5567245	0	0	141.14548	6.4686494	38.569443	6.34586	0	50.770454	0	21.268803	0	141.14548	0	33.326015	40.459999	0.69173962	224.14403	309.74661	3.3180001	1.3999532	-113.86638	-684.49841	-48.80587	-8.8242598	8.8242598	0.29868999	43.338734	1.626233	0.0946192	35.5135	0.004818894	-2.2711709	0.19382071	3.8521924	0.27967733	2.1481671	35.41888	1.5356363	-114.13679	-679.51593	-48.170471	-8.7740498	8.7740498	0.11417	0.31772515	1847.0701	2.9360745	1.3585584	-106.73947	-672.57013	-46.25935	-8.8751602	8.8751602	0.17388	433.66837	265.05331	168.61504	361.3967	72.271675	339.79837	215.65863	96.438293	124.13973	0.61118901	0.38881102	0.83334804	0.16665195	0.7835443	0.49728927	249.89276	0.95287997	0.15343739	2.7859597	1.630289	1.0912907	224.85938
0	O=[N+]([O-])c1cccc2c1oc(CCC(=O)C)c2c1oc(C)cc1	102.5	9	0.44444445	0.80000001	5	3.0774291	8.7893038	1122	35	14	38	59.721378	1.5716152	15	7	0.175	15	40	2	7	0.175	23	0	12.78942	10.300965	7.2211833	5.6118073	1	313.30899	23	0	17	0	0	0	1	5	0	0	25	16.560114	11.568549	10.969234	7.2708569	0	0.45137304	5.643856	122	1.7718897	1.8787775	-1.8787775	0.16679539	0.24476148	74.519928	27.563503	33.834076	0	8.458519	0	6.6995511	74.260063	12.254904	0	0	0	47.497971	5.0075121	0.76675463	0.47922218	0.18099345	0.23324536	0.52077782	0.052251905	222.43248	139.02045	52.505482	67.663551	151.07558	15.158071	1.882	-1.878	1.882	-1.878	0.16631243	0.24494143	0.76675463	0.47922218	0.18099345	0.23324536	0.52077782	0.052251905	222.43248	139.02045	52.505482	67.663551	151.07558	15.158071	0.16631243	0.24494143	17.811199	7.4861112	3.8194444	12.396849	5.1168327	2.5748317	2.7579391	45.031895	22.444105	8.4064684	1	0	0	0	12	13.566921	0	0	0	177.92148	87.93071	0	4.4309902	0	12.773228	23.862217	50.935009	10.897642	37.883099	0	104.25949	18.868406	69.408775	8.4309397	49.962524	0	50.935009	10.897642	18.800318	125.95274	5.6876111	66.652031	89.169998	0.78622621	290.09604	398.49725	2.865	8.6154642	-181.53395	-1215.8408	-20.355249	-8.9060402	8.9060402	-1.32893	33.981075	6.8074636	-1.5263731	21.553425	0.038217563	-11.329161	0.44116727	2.0237656	0.25422612	3.1170366	23.0798	8.2673416	-182.06908	-1204.3812	-44.506851	-9.0077801	9.0077801	-1.43958	2.523737	4251.3052	3.683619	8.2042465	-167.88228	-1193.5413	-56.59206	-8.9997501	8.9997501	-1.3899	522.55609	301.18723	221.36887	390.25934	132.29675	566.83435	415.73074	79.818352	151.10361	0.57637298	0.42362699	0.74682766	0.25317234	1.084734	0.79557151	330.76328	1.0889418	0.037287656	3.2154343	2.172261	0.62090075	287.71875
0	O=[N+]([O-])c1cccc(NC(=O)OCC)c1[N+](=O)[O-]	102.5	9	0.44444445	0.80000001	5	2.9428523	8.0653582	604	26	6	27	51.058651	1.8910611	9	7	0.25925925	6	27	3	7	0.25925925	18	0	9.2830744	5.4391575	4.8255577	2.4511237	0	255.18599	18	0	9	0	0	0	3	6	0	0	18	13.706742	6.1378284	8.4684334	3.1902699	0	0.50325835	5.1699252	84	2.6995103	1.9900047	-1.9900047	0.18588313	0.14980635	25.051062	44.33429	6.6995511	8.6190128	0	0	32.598614	31.002581	12.254904	0	0	13.566921	70.502747	0	0.52308208	0.52048939	0.34366092	0.47691792	0.47951064	0.13325699	127.9614	127.32715	84.069664	116.66827	117.30253	32.598614	1.989	-1.989	1.989	-1.989	0.18602313	0.14982404	0.52308208	0.52048939	0.34366092	0.47691792	0.47951064	0.13325699	127.9614	127.32715	84.069664	116.66827	117.30253	32.598614	0.18602313	0.14982404	16.055555	7.5555553	4.5659928	11.641554	5.3651571	3.1923609	3.4699316	29.953136	15.884863	5.7357254	1	0	0	1	7	13.566921	0	0	5.6825762	106.94848	109.66402	0	2.0713999	0	39.498619	10.999887	122.79627	0	0	0	52.929554	0	65.458473	6.0395498	49.033337	0	101.87002	0	26.280993	52.929554	28.242895	33.326015	129.97	0.91764182	244.62968	278.0889	1.6900001	6.8328271	-165.33995	-913.98364	-43.461712	-10.22267	10.22267	-1.72368	45.582783	10.956482	-10.824814	23.580025	0.19727114	-11.667616	1.545594	2.2207515	2.2066445	7.0826578	34.404839	7.3807554	-165.84976	-907.77893	-18.41144	-10.32162	10.32162	-1.74032	1.8405694	2794.7488	3.3093522	6.498374	-149.51106	-890.26257	-68.406197	-10.00651	10.00651	-1.81117	442.83392	217.58788	225.24605	248.0242	194.80972	432.78229	448.0144	7.6581793	15.232119	0.49135321	0.50864679	0.56008404	0.43991598	0.97730154	1.0116985	243.73926	1.2170731	0.019908128	3.3933423	1.5185133	0.4787876	209.67188
0	OC1(C#Cc2ccccc2)CCC2C3CCC4CCCCC4(C)C3CCC21C	102.5	14	0.5	1	7	3.4735315	9.3116283	1953	57	6	64	69.50074	1.0859491	36	5	0.073529415	6	68	0	6	0.088235296	61	1	17.714434	17.26722	11.768884	11.545278	0	376.58398	28	0	27	0	0	0	0	1	0	0	32	19.407566	18.407566	13.462892	12.962892	0	0.40790597	6	164	1.3188254	1.4994086	-1.4994086	0.14099368	0.25074425	130.17012	21.326929	0	0	10.324173	0	0	94.120316	123.27969	0	0	0	0	7.7675405	0.95325005	0.58184516	0.020071747	0.046749972	0.41815484	0.026678223	368.89703	225.16754	7.7675405	18.091713	161.82123	10.324173	1.505	-1.5	1.505	-1.5	0.14019933	0.25066668	0.95325005	0.58184516	0.020071747	0.046749972	0.41815484	0.026678223	368.89703	225.16754	7.7675405	18.091713	161.82123	10.324173	0.14019933	0.25066668	19.933594	7.3007998	3.0861943	17.381067	6.332067	2.6665578	3.9306459	72.326546	39.355453	11.494657	1	0	0	1	27	0	0	0	0	338.604	0	13.566921	6.2020078	25.385227	0	0	34.061146	20.82876	0	0	88.215919	188.68405	66.652031	11.46138	0	25.385227	17.643185	37.246723	0	276.89996	0	66.652031	20.23	0.64592266	386.98877	583.01715	7.849	1.9546757	-185.27132	-1688.6824	-1.6849101	-9.1117296	9.1117296	-0.090170003	446.38568	230.48312	-0.91260993	120.94701	0.15041901	-2.1743212	-2.4592695	79.939713	0.24107359	18.076614	121.70924	1.69697	-185.73387	-1655.67	20.14679	-9.1261902	9.1261902	-0.22765	0.33238748	7527.2544	4.4708219	1.6673179	-175.50575	-1669.4982	-1.86859	-9.2814102	9.2814102	-0.16302	660.61127	477.38446	183.22678	623.73621	36.875031	718.46362	274.84018	294.15768	443.62347	0.72264051	0.27735946	0.94418043	0.05581956	1.087574	0.4160392	421.69803	0.91741371	0.09611772	3.9296019	2.2166476	1.2182889	410.48438
0	O=[N+]([O-])c1ccccc1NN=C(C#N)C(=O)OCC	102.5	10	0.5	1	5	3.1640759	8.2000694	766	26	6	29	53.608421	1.8485662	10	8	0.27586207	6	29	3	9	0.31034482	19	1	9.9911423	6.5165076	5.2409558	3.034457	0	262.22501	19	0	11	0	0	0	4	4	0	0	19	14.250712	7.5520415	9.0957537	4.0985184	0	0.48546076	5.2479277	86	2.444114	1.8168231	-1.8168231	0.17839824	0.17062464	25.051062	44.571644	26.999058	8.6190128	6.6995511	6.6995511	14.708499	31.002581	24.509808	0	31.038883	0	47.497971	2.503756	0.7106005	0.50593662	0.18525925	0.2893995	0.49406335	0.10414027	191.79205	136.55299	50.001724	78.109329	133.34837	28.107601	1.818	-1.817	1.818	-1.817	0.17821783	0.17061089	0.7106005	0.50593662	0.18525925	0.2893995	0.49406335	0.10414027	191.79205	136.55299	50.001724	78.109329	133.34837	28.107601	0.17821783	0.17061089	17.052631	9.03125	5.4791913	11.617596	6.008389	3.5778265	3.6738439	33.635929	16.382071	6.570713	3	0	0	1	8	40.73045	0	0	9.4210396	139.02844	71.241959	0	1.449384	0	35.476055	34.862103	119.52237	0	16.663008	0	70.572739	0	38.839512	6.6400099	41.94772	47.722363	50.935009	16.601746	23.401724	70.572739	31.428471	33.326015	120.3	0.8386209	269.90137	312.68597	1.474	5.6193204	-158.28023	-891.81818	22.3216	-9.5456696	9.5456696	-1.54398	61.023342	16.324339	2.2949145	37.245384	0.010794467	-6.6234446	0.97699273	2.6814423	2.4681194	3.7843916	34.95047	5.3396721	-158.68011	-890.10699	25.07798	-9.9496803	9.9496803	-1.15063	1.3130693	3470.8164	3.6381347	5.654521	-142.04312	-869.52423	12.0944	-9.3513699	9.3513699	-1.6195199	491.98801	262.00525	229.98276	367.41577	124.57224	476.32553	417.87866	32.022495	58.44688	0.53254396	0.46745601	0.74679822	0.25320178	0.96816498	0.84936756	271.939	1.1661733	0.041823827	3.7719452	1.578063	0.7713958	224.85938
0	BrC1=C(=NN=C1c1ccccc1)N1N=C(SC1=N)C(=O)c1sccc1	102.5	13	0.46153846	0.85714287	7	3.4527485	8.9822197	1540	38	11	34	66.83477	1.9657285	9	4	0.10810811	11	37	6	5	0.13513513	20	0	15.729356	8.6188021	9.6143885	4.1160254	0	431.31799	25	1	16	0	0	0	5	1	0	2	28	17.38854	10.275657	12.147867	5.8914113	0	0.43513325	5.8073549	136	1.3677492	1.7192643	-1.7192643	0.12166254	0.1659793	6.4739256	41.048264	8.9517593	50.221867	8.458519	0	0	67.570068	95.205368	33.073044	0	0	25.763725	0	0.89837992	0.65805888	0.076503225	0.10162009	0.34194115	0.025116865	302.54431	221.6122	25.763725	34.222244	115.15434	8.458519	1.72	-1.7180001	1.72	-1.7180001	0.12151163	0.16589057	0.89837992	0.65805888	0.076503225	0.10162009	0.34194115	0.025116865	302.54431	221.6122	25.763725	34.222244	115.15434	8.458519	0.12151163	0.16589057	18.367348	7.9349999	3.7040815	14.935331	6.3932281	2.9638479	3.8193989	49.313137	19.946863	10.27516	5	0	0	1	14	41.83004	0	0	0	220.23546	48.190872	17.742489	3.8169701	0	14.363835	0	0	28.406193	53.044128	0	170.99026	0	109.45132	10.60962	23.862217	52.990814	31.671967	7.5990806	0	139.3183	11.362043	109.45132	81.239998	0.97117001	336.76654	444.12204	6.7870002	4.395577	-184.85608	-1222.7854	220.13263	-9.15238	8.6394796	-5.61554	80.142807	43.582584	-0.1036183	27.998001	0.062302284	-2.8863547	-4.1021705	4.5584426	0.32214135	8.0436497	28.10162	4.3274469	-187.7804	-1222.684	164.73624	-9.3898497	10.41827	-6.6237898	0.51956093	7357.728	4.130219	3.9428606	-167.30185	-1188.4493	207.92691	-9.3263702	8.7193203	-5.80018	596.4483	256.44391	340.00439	527.95343	68.494896	441.0835	584.12756	83.560509	143.04407	0.42995158	0.57004839	0.88516206	0.11483794	0.73951674	0.97934318	351.57095	1.3434736	0.041963946	4.3559265	1.8052082	0.8923161	321.04688
0	[nH0]1cc2ccccc2cc1c1ccccc1	102.5	9	0.44444445	0.80000001	5	2.8903635	7.685051	436	23	16	27	31.724855	1.1749947	11	1	0.034482758	17	29	0	1	0.034482758	12	0	8.7980661	8.350853	5.335865	4.8540592	0	205.25999	16	0	15	0	0	0	1	0	0	0	18	10.794683	10.087576	7.932653	7.0244045	0	0.58587331	5.1699252	84	1.582171	0.81465989	-0.81465989	0.10259097	0.31222263	21.162994	53.618797	0	0	0	0	0	14.463444	110.29414	0	0	0	5.6825762	0	0.97231007	0.63560528	0.027689904	0.027689904	0.36439472	0	199.53937	130.44016	5.6825762	5.6825762	74.781792	0	0.81400001	-0.815	0.81400001	-0.815	0.1031941	0.31165645	0.97231007	0.63560528	0.027689904	0.027689904	0.36439472	0	199.53937	130.44016	5.6825762	5.6825762	74.781792	0	0.1031941	0.31165645	11.111111	5.1041665	2.4882812	7.1068339	3.1559219	1.499553	1.4017884	34.834724	13.345277	6.6742997	1	0	0	0	14	5.6825762	0	0	0	185.01007	6.6995511	0	3.9017999	0	16.78553	0	0	0	0	0	204.73445	0	0	6.7178998	0	16.78553	0	0	11.088251	193.64619	0	0	12.89	0.66906685	205.22195	306.78549	3.8529999	1.7658656	-98.759964	-584.09808	79.538307	-8.6330795	8.6330795	-0.71111	52.269333	1.9191542	0.6891222	44.84761	0.000307582	-1.2337794	-0.10397815	5.5710111	0.71931744	0.03522826	44.158485	1.7643902	-98.817162	-581.72919	73.079391	-8.5080996	8.5080996	-0.74918002	0.26940888	2167.0059	3.2492108	1.8069037	-91.394714	-571.73004	72.866379	-8.7804003	8.7804003	-0.83345997	426.37457	231.26675	183.76945	419.97098	6.4035974	188.25113	149.77211	47.497292	38.479027	0.54240274	0.43100473	0.9849813	0.015018713	0.44151586	0.35126886	233.8772	0.93029106	0.000201582	3.3916278	1.5388073	0.048154153	220.64062
0	S(c1ccccc1)C1OC(=O)c2ccccc21	102.5	9	0.44444445	0.80000001	5	2.9261501	7.8701491	515	24	12	27	39.859715	1.4762857	10	2	0.068965517	12	29	1	2	0.068965517	16	0	9.814744	7.7735028	6.240139	4.2767091	0	242.298	17	0	14	0	0	0	0	2	0	1	19	11.664926	9.2507124	8.3433371	6.1329932	0	0.56150466	5.2479277	90	1.595916	1.1447238	-1.1447238	0.25816855	0.25516334	6.3931408	44.8624	6.8809905	0	0	14.708499	0	36.764713	93.290039	0	0	0	16.070677	0	0.85943687	0.66732943	0.073391989	0.14056315	0.33267057	0.067171156	188.19128	146.12543	16.070677	30.779177	72.845032	14.708499	1.147	-1.145	1.147	-1.145	0.25806451	0.25502184	0.85943687	0.66732943	0.073391989	0.14056315	0.33267057	0.067171156	188.19128	146.12543	16.070677	30.779177	72.845032	14.708499	0.25806451	0.25502184	12.055402	5.3254437	2.5599999	9.2856369	4.0292397	1.9094098	2.2008269	35.811932	16.086069	6.9520764	1	0	0	0	14	13.566921	0	0	0	181.07333	17.212255	0	3.5153999	0	7.7454643	10.999887	0	30.233366	1.5507339	0	158.78867	4.8338084	32.21954	6.7009501	34.862103	0	1.5507339	11.204958	0	158.78867	7.7454643	32.21954	26.299999	0.77404279	218.97046	313.02921	4.0710001	4.1646004	-119.852	-693.9173	-3.68256	-8.8664904	8.8664904	-0.8211	44.68195	10.202466	0.20755488	27.876442	0.00726404	-2.5976508	-0.31501317	2.5926502	0.11936709	4.318141	27.668886	3.9590282	-121.5572	-694.69379	-22.569349	-9.3631496	9.3631496	-0.84671003	0.66901129	2519.7527	3.2248094	3.7047076	-112.08331	-677.48865	-5.4341402	-9.2277403	9.2277403	-0.97960001	450.26074	229.65755	220.6032	392.21176	58.049004	263.41721	252.59067	9.0543537	10.82655	0.51005459	0.48994544	0.87107694	0.12892307	0.58503258	0.56098753	251.74052	1.0461494	0.016388597	3.4382505	1.5237825	0.44015783	231.60938
0	O=C(N(Nc1ccccc1N=Nc1ccccc1)c1ccccc1)C	102.8	13	0.46153846	0.85714287	7	3.4512537	9.0013561	1590	35	18	43	63.832172	1.4844692	18	7	0.15555556	18	45	2	8	0.17777778	25	0	13.832793	11.582904	7.9208755	6.1487174	1	330.39099	25	0	20	0	0	0	4	1	0	0	27	17.484917	13.786246	12.237184	8.8601732	0	0.42433795	5.7548876	124	1.531273	1.6996092	-1.6996092	0.14075106	0.15980582	31.543835	79.814056	6.6995511	8.6190128	12.949531	0	0	73.529427	98.03923	18.842079	3.8753545	0	13.566921	0	0.92368907	0.59817433	0.039043859	0.076310948	0.4018257	0.037267089	320.96255	207.85301	13.566921	26.516451	139.62599	12.949531	1.701	-1.704	1.701	-1.704	0.14050558	0.15962441	0.92368907	0.59817433	0.039043859	0.076310948	0.4018257	0.037267089	320.96255	207.85301	13.566921	26.516451	139.62599	12.949531	0.14050558	0.15962441	19.753086	10.364081	6	13.346126	6.8774076	3.9277911	3.6714699	52.404274	23.275726	9.9337311	3	0	0	1	15	32.409	0	0	9.4210396	250.72737	39.747734	0	5.4819999	3.0017917	23.147013	23.862217	0	0	33.326015	0	247.00458	0	44.353004	10.02847	23.862217	33.326015	3.0017917	0	28.915218	247.00458	5.2587838	33.326015	57.060001	0.7086494	347.479	466.22629	4.9489999	2.8183925	-171.37593	-1262.78	143.15924	-8.6189003	8.6189003	-0.5341	88.983521	12.661994	-1.0034133	59.157917	0.041412607	-0.61286664	1.4581358	6.149478	0.78081876	9.5145874	60.161331	2.5168641	-171.64366	-1260.7887	122.45093	-8.6087704	8.6087704	-0.57357001	0.52551025	5181.5645	3.9601929	2.697938	-155.4949	-1232.9294	114.54878	-8.6200399	8.6200399	-0.60854	602.44458	345.76157	256.68298	569.00458	33.439999	588.14044	437.38782	89.078583	150.75262	0.57393092	0.42606905	0.94449282	0.055507176	0.97625649	0.72602171	366.013	1.0027516	0.23489849	3.5188105	1.8973248	1.7054383	329.48438
0	[S+2]([O-])([O-])(NC1CC2CC1C(=C)C2(C)C)c1ccc(C)cc1	102.8	11	0.45454547	0.83333331	6	3.1937711	8.476573	922	34	6	44	64.686195	1.4701408	23	6	0.13043478	6	46	1	7	0.15217391	39	0	13.704014	11.162772	8.9820175	6.4685974	0	305.44199	21	0	17	0	0	0	1	2	0	1	23	15.413849	12.206742	9.7151804	7.6647038	0	0.48250595	5.523562	120	1.6260281	1.2689259	-1.2689259	0.22228864	0.1864319	106.00755	34.21133	0	0	0	4.1846013	0	62.868652	62.005161	0	2.5295215	32.016521	0	0	0.88084811	0.52471232	0.10537875	0.11915189	0.47528765	0.01377314	267.62222	159.41986	32.016521	36.201126	144.40349	4.1846013	1.2690001	-1.27	1.2690001	-1.27	0.22222222	0.18661417	0.88084811	0.52471232	0.10537875	0.11915189	0.47528765	0.01377314	267.62222	159.41986	32.016521	36.201126	144.40349	4.1846013	0.22222222	0.18661417	15.879017	5.2739224	2.6988754	14.64656	4.8439851	2.470809	3.3784626	50.860237	32.279762	8.575243	2	0	0	1	17	32.016521	0	0	8.0752068	232.20308	10.105608	0	3.2641201	16.404997	48.171688	10.622711	0	12.007167	4.7363091	0	70.572739	37.736813	132.07884	8.4423504	48.171688	0	26.777323	10.353119	0	108.30955	0	138.71957	46.169998	0.72926402	303.82333	418.83597	3.2260001	6.628963	-152.9852	-1152.3662	121.75003	-8.6380396	8.6380396	-0.51647002	226.98489	173.26228	-3.7449267	43.562145	0.1676978	-5.6324487	-0.52819663	19.07078	0.69315165	-7.8469496	47.1665	6.9123254	-154.62909	-1134.0344	272.47501	-9.40942	9.40942	-1.5458601	1.481747	3582.5264	3.4247613	6.570087	-143.00645	-1118.5682	101.86149	-8.6324997	8.6324997	-0.57594001	528.32953	349.68106	178.6485	476.73846	51.591091	443.74524	226.88359	171.03255	216.86166	0.6618616	0.33813837	0.90235054	0.097649455	0.8399024	0.42943573	339.19937	1.0154427	0.13589488	3.4174769	1.5588679	1.2598161	300.79688
0	BrC1=C(Br)C2CCC(C)(C1=O)C2(C)C	103	5	0.40000001	0.66666669	3	2.0775774	7.3852582	239	31	0	28	41.249222	1.4731865	14	3	0.10344828	0	29	2	3	0.10344828	27	0	11.827734	7.4915638	6.507237	4.3391519	0	322.04001	14	2	11	0	0	0	0	1	0	0	15	10.723615	7.7236147	6.3212028	4.5891519	0	0.61744827	4.9068904	82	2.4519341	0.65981966	-0.65981966	0.26831675	0.44085476	61.967613	2.2522078	0	8.458519	0	0	0	61.027477	99.867882	0	0	0	13.566921	0	0.94510442	0.70592314	0.054895554	0.054895554	0.29407686	0	233.5737	174.46228	13.566921	13.566921	72.678337	0	0.66299999	-0.65799999	0.66299999	-0.65799999	0.26696834	0.44224924	0.94510442	0.70592314	0.054895554	0.054895554	0.29407686	0	233.5737	174.46228	13.566921	13.566921	72.678337	0	0.26696834	0.44224924	10.515555	2.7692308	1.0414201	13.063446	3.4990726	1.3329613	3.2649961	35.597103	18.842897	6.3634415	1	0	0	0	12	13.566921	0	0	0	213.80499	8.458519	0	4.013	0	5.6876111	23.862217	0	4.4107962	6.110209	0	0	37.736813	191.88623	6.4499002	23.862217	0	4.4107962	6.110209	0	37.736813	5.6876111	191.88623	17.07	1.0453228	247.14061	308.07709	3.868	4.3366261	-113.78459	-658.61993	77.405533	-6.5132999	6.5132999	-2.3144701	231.59348	125.50671	0.92781663	67.051956	0.2121487	-1.3499166	0.18591799	30.528683	0.065442771	8.5779648	66.030159	3.6165183	-113.52789	-641.38593	79.567673	-6.71943	6.71943	-3.0797999	0.62370455	2112.262	2.5610554	3.0673811	-109.25489	-636.17487	-10.60509	-10.04555	10.04555	-0.90649003	406.41095	173.77042	232.64055	377.12427	29.286695	115.20979	153.07748	58.870125	37.867691	0.42757314	0.57242686	0.92793822	0.072061777	0.283481	0.37665686	241.30104	1.424168	0.49405688	1.6849647	1.5644183	1.1843479	226.125
0	O=C(C)C1=Nc2ccccc2C1(C)C(=O)OC	103	7	0.42857143	0.75	4	2.5465806	7.9315882	448	31	6	30	46.240398	1.5413465	13	6	0.19354838	6	31	3	6	0.19354838	22	0	9.9813595	8.3094015	5.2951846	3.8273504	1	231.25099	17	0	13	0	0	0	1	3	0	0	18	12.629392	9.2151785	8.0130911	4.9265389	0	0.54234898	5.1699252	90	2.3005884	1.3728664	-1.3728664	0.20274068	0.23132189	50.589973	36.557255	6.6995511	8.458519	0	14.708499	0	51.958797	36.764713	0	0	5.6825762	27.133842	2.503756	0.79246163	0.51458132	0.14652179	0.20753835	0.48541865	0.061016563	191.02881	124.04369	35.320175	50.028671	117.01379	14.708499	1.374	-1.374	1.374	-1.374	0.20232897	0.23144105	0.79246163	0.43680871	0.14652179	0.20753835	0.56319129	0.061016563	191.02881	105.29601	35.320175	50.028671	135.76147	14.708499	0.20232897	0.23144105	13.432098	4.9382715	2.0618014	9.6961603	3.4851699	1.4290098	1.9878097	35.05431	19.363691	6.3934793	3	0	0	0	9	32.816418	0	0	0	159.91785	39.069878	0	1.7924	0	16.189823	58.724319	0	3.185575	52.169399	0	70.572739	0	69.408775	6.3586001	58.724319	16.78553	0	3.185575	2.7567475	70.572739	16.189823	102.0359	55.73	0.74972183	241.05748	308.44907	1.7690001	2.9644599	-130.53647	-797.17175	-56.050941	-9.6013603	9.6013603	-0.98988998	46.557522	16.48633	-1.3798926	22.201813	0.040820431	-0.44243848	-0.79690373	2.8181295	0.25281399	5.8073339	23.581707	3.1851671	-130.90485	-790.15417	-67.558167	-9.48386	9.48386	-1.04232	0.45149487	1767.8889	2.7649398	3.1454768	-120.6847	-780.45911	-72.077751	-9.76861	9.76861	-1.0441099	441.8905	283.6362	135.60071	384.55438	57.336128	389.71613	186.31538	148.03548	203.40074	0.64186984	0.30686498	0.87024808	0.12975189	0.88192916	0.42163247	255.04047	1.0421113	0.22316918	2.2706997	2.1324151	1.0726964	221.90625
0	N(=Cc1ccccc1)c1ccccc1Nc1ccccc1N=Cc1ccccc1	103	16	0.5	1	8	3.7265723	9.4182434	2516	40	24	50	62.987823	1.2597564	21	6	0.11320755	24	53	2	8	0.1509434	27	0	15.941433	14.547006	9.5170298	8.0534182	0	375.47501	29	0	26	0	0	0	3	0	0	0	32	19.727558	17.606237	14.382143	11.749149	0	0.38828552	6	146	1.2556416	1.7486604	-1.7486604	0.076459222	0.14589095	46.890934	98.706825	8.6190128	0	0	0	0	53.436695	171.56865	0	0	0	11.502043	0	0.97056222	0.60530525	0.029437758	0.029437758	0.39469475	0	379.22211	236.5074	11.502043	11.502043	154.21677	0	1.75	-1.749	1.75	-1.749	0.076571427	0.1457976	0.97056222	0.60530525	0.029437758	0.029437758	0.39469475	0	379.22211	236.5074	11.502043	11.502043	154.21677	0	0.076571427	0.1457976	22.203125	12.142772	7	14.553736	7.82793	4.457305	3.9284697	63.062653	26.257347	11.945006	2	0	0	1	22	11.365152	0	0	5.6825762	329.569	26.798204	0	6.9313998	0	18.01075	34.428715	0	6.37115	33.57106	0	317.57733	0	11.02699	12.35587	0	33.57106	0	6.37115	29.037741	317.57733	0	34.428715	36.75	0.67308623	390.72415	557.84088	6.467	2.7379398	-183.66212	-1530.4982	166.38121	-7.9755001	7.9755001	-0.30092001	100.51456	10.340953	1.1709903	66.200211	0.025327951	-0.15619792	0.52547979	5.8235497	0.49961552	17.599041	65.029221	2.4470959	-183.80562	-1516.9408	158.95808	-8.06248	8.06248	-0.32655999	0.55298716	5741.3232	3.9103487	1.9409732	-168.58592	-1500.09	149.45844	-8.1768599	8.1768599	-0.39669999	630.66779	377.76166	252.90616	621.12091	9.5469141	661.08289	442.33286	124.85549	218.75002	0.59898674	0.40101326	0.98486221	0.015137786	1.0482268	0.70137221	429.73892	0.93883419	0.19874279	3.2621841	2.4075441	1.4543005	399.9375
0	O=C(OCC)C=1C=NNC=1N	103	6	0.5	1	3	2.436631	6.5972228	158	12	0	20	35.644573	1.7822287	9	5	0.25	0	20	3	5	0.25	17	0	6.1255174	3.784457	3.2172692	1.4957819	0	155.157	11	0	6	0	0	0	3	2	0	0	11	8.2675848	4.1462646	5.2532187	1.7820218	0	0.68403846	4.4594316	50	2.3599319	1.3846254	-1.3846254	0.21547383	0.27706233	29.542074	27.747452	13.399102	25.857038	0	14.708499	0	18.747677	0	9.4210396	0	0	17.442276	9.1548758	0.7512008	0.32987505	0.16020447	0.24879919	0.67012495	0.088594727	124.71439	54.765869	26.597151	41.305649	111.25417	14.708499	1.276	-1.276	1.276	-1.276	0.23354232	0.24451411	0.7177971	0.32987505	0.19360818	0.2822029	0.67012495	0.088594727	119.1687	54.765869	32.142838	46.851334	111.25417	14.708499	0.23354232	0.24451411	9.090909	4.1326532	2.2145329	6.6297121	2.9070535	1.507857	1.7520844	21.465137	12.712863	3.8872843	2	0	0	2	4	22.987961	0	0	27.163528	73.974968	28.402819	0	-0.69120002	50.785416	10.073384	34.862103	20.926258	0	19.848583	0	17.214357	0	33.326015	3.9474101	34.862103	16.663008	17.888229	3.185575	32.897186	17.214357	30.999643	33.326015	64.349998	0.8076387	166.02003	192.11189	1.647	1.4305013	-93.350235	-437.33813	-26.893351	-8.9068804	8.9068804	0.17677	45.373421	32.804737	-1.0077233	5.6333804	0.000384171	-3.8763249	-1.4470016	10.377422	18.305182	-1.9955012	6.6411037	1.5240293	-93.676064	-434.91891	-45.409481	-9.4164	9.4164	0.033360001	0.27863914	911.36218	2.4235938	1.3014411	-83.391197	-423.0322	-42.075329	-8.7855196	8.7855196	0.04183	342.18399	251.69859	90.485405	295.2944	46.88958	341.30328	122.87918	161.21318	218.42412	0.73556507	0.26443493	0.8629697	0.13703032	0.99742621	0.35910264	177.38538	1.0691266	0.065236308	2.4963899	1.3237787	0.63761288	145.125
0	N#CC=1=Nc2ccccc2C=1C	103	6	0.33333334	0.5	4	2.3426573	6.8760843	181	17	0	19	25.839857	1.3599925	7	2	0.1	0	20	4	2	0.1	15	1	6.7038283	5.809401	3.7481706	3.0773504	0	155.17999	12	0	10	0	0	0	2	0	0	0	13	8.552042	6.8449349	5.8256984	4.3020949	0	0.68129086	4.7004399	62	2.0587924	0.71474195	-0.71474195	0.29460567	0.35468876	15.004698	23.761095	20.299505	0	6.6995511	0	0	33.211121	36.764713	0	17.742489	0	5.6825762	0	0.9222061	0.5868153	0.035702255	0.077793919	0.4131847	0.042091664	146.78362	93.400902	5.6825762	12.382127	65.764847	6.6995511	0.62099999	-0.62199998	0.62099999	-0.62199998	0.24798712	0.32636657	0.96429777	0.57293957	0.035702255	0.035702255	0.4270604	0	153.48317	91.19236	5.6825762	5.6825762	67.973389	0	0.24798712	0.32636657	8.5917158	3.3950617	1.4400001	5.287755	1.9842972	0.80768013	0.87437314	24.46755	9.6324492	4.6599631	2	0	0	0	9	23.425066	0	0	0	124.05856	6.6995511	0	1.939074	0	2.7567475	0	51.64307	0	23.156679	0	70.572739	0	33.326015	4.7270999	0	47.844887	3.9819686	22.972897	0	70.572739	2.7567475	33.326015	36.150002	0.70474678	159.16576	220.19255	1.079	5.2022977	-77.504265	-384.12085	119.27705	-9.4715595	8.7416	-5.6388698	57.899132	41.085773	1.5155232	16.0012	0.032307781	-0.32119772	-2.5322835	3.3032517	0.24485122	0.008882203	14.485677	5.2464046	-77.581276	-383.21942	95.250343	-9.3930397	8.8150797	-5.7023001	0.67376781	956.05151	2.48212	5.5561576	-69.996185	-372.00217	106.18941	-9.6236801	8.8857498	-5.7937899	350.23761	188.91016	161.32747	330.66928	19.568335	135.25967	115.51047	27.582687	19.749205	0.53937709	0.46062291	0.94412839	0.055871595	0.38619402	0.329806	180.27142	0.94802594	0.015948588	2.2836583	1.5808496	0.288398	163.6875
0	O=C(C)C(=CNc1ccc(C)cc1)Cc1ccccc1	103	12	0.5	1	6	3.3274839	8.3310776	914	25	12	39	50.361412	1.2913183	19	7	0.175	12	40	2	8	0.2	26	0	11.888858	10.98061	6.7206321	5.9778328	0	265.35599	20	0	18	0	0	0	1	1	0	0	21	14.372033	12.664926	9.6478672	8.1622686	0	0.48464775	5.3923173	96	1.7173203	1.2051505	-1.2051505	0.13061538	0.24282974	51.732491	42.653858	8.6190128	8.458519	0	0	0	80.959618	87.992867	0	0	0	13.703812	0	0.95340747	0.62102604	0.04659256	0.04659256	0.37897393	0	280.41638	182.6563	13.703812	13.703812	111.46388	0	1.205	-1.2029999	1.205	-1.2029999	0.13029046	0.24355777	0.95340747	0.62102604	0.04659256	0.04659256	0.37897393	0	280.41638	182.6563	13.703812	13.703812	111.46388	0	0.13029046	0.24355777	16.371881	8.4444447	5.7315297	11.552443	5.8390999	3.9046359	3.3727932	46.251068	22.388933	8.3814316	1	0	0	1	16	13.566921	0	0	5.6825762	243.82697	15.158071	0	4.1224899	0	23.698362	23.862217	0	6.37115	22.05398	0	176.00302	0	69.408775	8.37117	23.862217	0	0	9.5567245	20.767498	194.87141	5.6876111	66.652031	29.1	0.66011727	294.12018	401.98312	3.55	3.6196103	-134.11328	-899.4165	18.142441	-8.2859297	8.2859297	-0.079510003	56.261253	7.2004218	-0.77126473	38.23785	0.061431523	-2.456732	0.34332606	3.5694082	0.21311678	6.8488188	39.009113	2.4957118	-134.36076	-891.69812	23.544849	-8.5203304	8.5203304	-0.17025	0.54868907	4286.2495	4.0190582	3.4323795	-124.92373	-884.46191	10.77624	-8.3469801	8.3469801	-0.15358999	544.11267	315.85312	228.25952	515.24243	28.870216	380.60303	274.59622	87.593605	106.00681	0.58049214	0.41950783	0.94694072	0.053059261	0.69949305	0.50466794	320.23779	0.92771679	0.064169526	3.9672911	1.6317142	1.0049825	286.03125
0	[O-][N+](=Nc1ccccc1)c1ccc(N=Nc2ccccc2)c(C)c1	103	15	0.46666667	0.875	8	3.6466064	8.8319597	1572	33	18	40	60.1665	1.5041625	16	5	0.11904762	18	42	2	7	0.16666667	22	0	13.202656	11.005553	7.5364022	6.059401	0	316.36398	24	0	19	0	0	0	4	1	0	0	26	16.777811	13.07914	11.720346	8.6766701	0	0.43739632	5.7004399	120	1.3759845	1.3725729	-1.3725729	0.17274681	0.14244981	44.005516	68.849121	0	0	6.6995511	0	0	57.720928	100.60304	18.842079	26.386564	0	0	0	0.97926521	0.62998557	0	0.020734789	0.37001446	0.020734789	316.40726	203.55261	0	6.6995511	119.55419	6.6995511	1.373	-1.374	1.373	-1.374	0.17261471	0.1426492	0.97926521	0.62998557	0	0.020734789	0.37001446	0.020734789	316.40726	203.55261	0	6.6995511	119.55419	6.6995511	0.17261471	0.1426492	18.781065	9.6297579	5.7619047	12.389385	6.2263002	3.671838	3.2141681	49.310688	20.429312	9.4550018	4	0	0	0	15	45.228642	0	0	0	237.12743	29.362017	0	6.3361201	0	3.9240644	0	26.836138	3.185575	49.989021	0	229.36139	0	44.353004	9.3614397	3.9240644	49.989021	26.836138	3.185575	11.02699	229.36139	0	33.326015	65.830002	0.71944481	323.10681	439.73352	5.6160002	3.6608515	-164.55276	-1103.5944	184.86496	-9.3860703	9.3860703	-0.97293001	69.985481	3.3759201	-3.1317747	52.248127	0.031376738	-0.96930957	0.53297818	5.2036543	0.68485588	8.5934248	55.379898	3.952889	-164.81038	-1102.5598	153.29633	-9.1792603	9.1792603	-1.11436	0.873887	7485.1782	4.8641567	4.4001465	-148.95273	-1080.9253	150.53905	-9.2673101	9.2673101	-1.17225	609.4762	359.74911	249.72708	600.28656	9.1896458	493.93552	343.125	110.02203	150.81052	0.59025949	0.40974051	0.98492205	0.01507794	0.81042629	0.56298345	353.98315	1.0343446	0.052244749	5.0328383	1.2997254	1.1503613	305.85938
0	ON=C(C)CCc1oc2ccc(C)cc2c1c1oc(C)cc1	103.5	10	0.5	1	5	3.1265702	8.6477394	1027	32	14	41	59.135471	1.4423286	19	8	0.18604651	15	43	1	9	0.20930232	27	0	13.011889	11.300965	7.3459277	6.1058245	1	297.354	22	0	18	0	0	0	1	3	0	0	24	15.68987	12.568549	10.579719	7.8313704	0	0.46637034	5.5849624	116	1.6992458	1.6122694	-1.6122694	0.15295909	0.28522056	73.059425	23.535469	33.834076	0	10.324173	0	0	116.1725	12.254904	10.885262	0	0	11.166143	5.0075121	0.91055268	0.524867	0.054596558	0.089447327	0.475133	0.034850769	269.74164	155.48633	16.173656	26.497828	140.75314	10.324173	1.614	-1.6109999	1.614	-1.6109999	0.15303594	0.28553694	0.91055268	0.524867	0.054596558	0.089447327	0.475133	0.034850769	269.74164	155.48633	16.173656	26.497828	140.75314	10.324173	0.15303594	0.28553694	16.84375	7.2664361	3.7530863	12.1495	5.1527615	2.6285985	2.8456123	47.855068	24.602934	8.6565685	2	0	0	1	13	10.885262	0	0	0	205.51044	45.541142	16.965525	5.09231	0	2.7567475	25.604103	0	14.083217	57.282959	0	104.25949	18.868406	99.978043	8.7448797	19.014692	19.399862	25.604103	14.083217	16.043571	125.95274	2.7567475	99.978043	58.869999	0.71705198	296.23947	414.68961	3.513	1.0380973	-161.78406	-1128.5177	1.07423	-8.2382097	8.2382097	-0.28163001	33.34795	6.176867	-3.8830471	21.320166	0.021266039	-3.9405951	0.18444031	2.3118269	2.7742682	3.333385	25.203213	0.81083846	-162.27699	-1121.0626	-42.468842	-8.3771696	8.3771696	-0.43122	1.0040814	3852.3313	3.5993569	0.68455607	-150.28845	-1108.4745	-14.03881	-8.3437099	8.3437099	-0.36319	558.45239	367.93188	190.52054	503.05286	55.39957	593.84204	306.92859	177.41135	286.91345	0.65884197	0.34115806	0.90079802	0.099201955	1.0633709	0.54960561	338.94388	0.98441213	0.09660247	2.9045255	2.8196037	0.90275383	302.0625
0	S(C1(C#N)CC1(SC(C)(C)C)C#N)C(C)(C)C	103.5	7	0.42857143	0.75	4	2.7193151	7.9120259	492	22	0	37	54.205498	1.4650134	20	12	0.32432431	0	37	0	12	0.32432431	35	2	13.051023	9.7071066	7.3538103	4.4571066	0	268.44901	17	0	13	0	0	0	2	0	0	2	17	13.535534	10.121321	7.4926405	4.6642137	0	0.52255934	5.0874629	92	2.8518634	0.95687246	-0.95687246	0.13865355	0.20382397	94.009033	40.59901	0	0	0	0	0	0	112.48607	39.521236	35.484978	0	0	0	1	0.58209282	0	0	0.41790721	0	322.10031	187.49228	0	0	134.60805	0	0.95300001	-0.958	0.95300001	-0.958	0.13955928	0.20354906	1	0.58209282	0	0	0.41790721	0	322.10031	187.49228	0	0	134.60805	0	0.13955928	0.20354906	15.058824	4.2806182	2.8797061	15.169822	4.3142371	2.9034255	3.849777	44.215858	27.744141	7.6153131	2	0	0	0	15	35.484978	0	0	0	272.37943	0	0	3.5222681	0	0	0	95.322205	0	0	0	0	18.868406	264.39517	7.5995002	0	62.118713	0	33.203491	0	18.868406	0	264.39517	47.580002	0.73679501	322.10031	364.34692	4.29	1.6515163	-118.84941	-823.19763	72.744102	-9.0246201	9.0246201	-0.25724	45.05505	7.8269725	-1.2776213	21.926624	0	4.4168143	-1.1960782	5.588624	0.064823076	10.908906	23.204247	1.6367849	-122.10426	-817.87177	70.858818	-10.03066	10.03066	0.080569997	0.28004417	2556.7534	3.0861251	1.9034059	-110.26845	-798.25427	88.080231	-9.6252899	9.6252899	-0.87869	482.64838	284.40317	198.24521	482.64838	0	271.03622	189.91891	86.157951	81.117302	0.58925539	0.41074458	1	0	0.56156039	0.39349332	308.72723	0.97895932	0.13300996	3.2960498	1.380037	1.2020868	274.21875
0	Ic1ccc(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1	103.5	8	0.5	1	4	2.8707612	8.5380926	850	30	16	36	53.272186	1.4797829	15	6	0.15789473	16	38	0	6	0.15789473	22	0	13.917975	10.118802	7.7332611	5.4254265	0	394.20801	21	0	17	0	0	1	0	3	0	0	23	14.982763	11.568549	10.041714	7.2540202	0	0.48250595	5.523562	112	1.7806312	1.542533	-1.542533	0.1408885	0.3006703	30.84095	42.581608	33.834076	0	10.324173	0	0	170.2697	0	0	0	0	0	12.775052	0.92316282	0.60887951	0.042494897	0.076837197	0.39112046	0.0343423	277.52634	183.04475	12.775052	23.099226	117.58081	10.324173	1.5420001	-1.543	1.5420001	-1.543	0.14072633	0.30071288	0.92316282	0.60887951	0.042494897	0.076837197	0.39112046	0.0343423	277.52634	183.04475	12.775052	23.099226	117.58081	10.324173	0.14072633	0.30071288	15.879017	6.6299357	3.5045972	13.435111	5.5597577	2.9188435	3.5569506	47.677895	23.820105	9.176343	1	0	0	1	13	0	0	0	0	223.92355	47.30011	13.566921	5.2511401	25.385227	0	0	0	24.980858	19.014692	4.4107962	125.16193	0	128.67746	8.9458799	19.014692	25.385227	0	34.635082	1.6596429	123.50229	0	123.43404	46.509998	0.96477151	300.62555	408.60245	4.3000002	1.989199	-159.95628	-1048.3989	0.23275	-8.7561102	8.7561102	-0.00424	25.52025	3.927151	-4.7256331	17.386261	0.000182953	-5.7191391	0.44649523	2.9621279	0.79384416	0.79803181	22.111895	2.6852584	-160.08859	-1043.5602	-39.449108	-8.8792295	8.8792295	-0.26989001	0.92477643	5538.0952	3.7481546	1.2732266	-147.98796	-1030.3351	14.55338	-8.79251	8.79251	-0.41025001	567.76288	304.67389	263.08899	531.03027	36.732574	469.80713	405.94629	41.5849	63.860825	0.53662169	0.46337828	0.93530297	0.064697035	0.82747066	0.7149927	336.16525	1.3014191	0.31556207	2.6696441	2.3566804	1.4996701	302.90625
0	O=C1C(C(=O)c2cccc3ccccc32)C2CCC1(C)C2(C)C	103.5	9	0.44444445	0.80000001	5	3.0100932	8.7820244	1053	46	10	45	54.787228	1.217494	22	5	0.10416666	11	48	2	5	0.10416666	35	0	13.926863	13.110366	8.4407759	8.0325279	0	306.405	23	0	21	0	0	0	0	2	0	0	26	16.405413	14.405413	10.876845	9.7221451	0	0.46357921	5.7004399	136	1.5877813	1.3014264	-1.3014264	0.13383932	0.22747809	66.189331	29.857702	0	16.917038	0	0	0	21.819706	142.02736	0	0	0	27.133842	0	0.9107278	0.62834042	0.089272216	0.089272216	0.37165961	0	276.81113	190.98091	27.133842	27.133842	112.96407	0	1.302	-1.301	1.302	-1.301	0.13364056	0.22751729	0.9107278	0.62834042	0.089272216	0.089272216	0.37165961	0	276.81113	190.98091	27.133842	27.133842	112.96407	0	0.13364056	0.22751729	16.467455	5.5	2.1484375	12.610372	4.1568484	1.6076565	2.2791045	53.233444	25.966555	9.1299658	2	0	0	0	19	27.133842	0	0	0	241.54449	16.917038	0	4.6638999	0	11.375222	23.862217	0	35.869385	0	0	128.64822	37.736813	99.978043	9.1387501	47.724434	0	8.8215923	3.185575	5.1459289	161.23911	11.375222	99.978043	34.139999	0.68983161	303.94498	444.17361	4.3200002	4.8389859	-157.47652	-1238.6902	-22.212049	-8.9717302	8.9717302	-0.62516999	95.198837	24.764183	0.92745769	48.704659	0.11154352	-3.5360534	-0.094581515	7.631012	0.40445381	14.082025	47.777203	4.5452566	-157.80222	-1223.7224	-7.8059101	-8.8696404	8.8696404	-0.70567	0.97054976	3559.9858	3.4086015	4.6244454	-148.05438	-1219.7462	-37.11834	-9.1023302	9.1023302	-0.73808002	526.51587	300.67944	225.83643	476.38089	50.134991	391.48465	293.8132	74.843025	97.671455	0.57107383	0.42892614	0.90477973	0.095220283	0.74353814	0.55803293	330.02267	0.99085039	0.13507283	3.2310269	1.6808323	1.1874752	309.23438
0	O=[N+]([O-])c1cc(O)c(cc1OC)C(c1oc(C)cc1)c1oc(C)cc1	103.5	10	0.5	1	5	3.1466448	9.0392971	1384	39	16	42	66.422035	1.581477	17	9	0.20454545	16	44	1	9	0.20454545	27	0	13.97712	11.041451	7.583324	5.342093	0	343.33499	25	0	18	0	0	0	1	6	0	0	27	18.137465	12.438793	11.901086	7.0873537	0	0.42433795	5.7548876	132	1.8005664	2.2564082	-2.2564082	0.13434446	0.2055452	65.053413	55.140415	33.834076	8.458519	10.324173	0	6.6995511	98.769875	0	0	0	0	33.931049	15.278809	0.79775381	0.45186046	0.15026374	0.20224619	0.54813951	0.05198244	261.25632	147.97974	49.209858	66.233582	179.51015	17.023724	2.256	-2.2550001	2.256	-2.2550001	0.13430852	0.20576496	0.79775381	0.45186046	0.15026374	0.20224619	0.54813951	0.05198244	261.25632	147.97974	49.209858	66.233582	179.51015	17.023724	0.13430852	0.20576496	19.753086	8.3471403	4.2958579	14.266975	5.9404173	3.0234375	3.3900716	48.927483	25.588518	9.0226297	1	0	0	1	12	0	0	0	0	197.77141	98.892982	13.566921	4.2920399	36.385113	7.0856161	0	50.935009	24.980858	54.39856	4.4107962	105.85911	0	79.89563	8.9148197	26.100309	36.385113	50.935009	39.87851	2.7567475	105.85911	0	102.0359	101.56	0.7892223	327.48987	435.02951	3.036	5.249464	-202.14236	-1422.7349	-43.93565	-8.9451303	8.9451303	-0.76438999	51.648994	12.389085	-2.7716639	27.045961	0.070853859	-15.630995	1.094111	3.6673605	1.428002	7.3816223	29.817625	5.0689807	-202.79282	-1411.1903	-72.378708	-9.0889797	9.0889797	-0.93347001	1.4719379	4858.6748	3.7618363	5.2261291	-187.05736	-1395.5153	-78.693588	-9.0928497	9.0928497	-0.83232999	602.89807	383.95401	218.94406	475.37344	127.52466	866.20026	493.71887	165.00995	372.48141	0.63684732	0.36315271	0.78848058	0.21151944	1.4367275	0.81890935	358.06195	1.0880095	0.37822741	2.8346345	2.4559088	1.7433058	315.5625
0	O=C(Oc1ccc(OCC)cc1)c1ccccc1	103.5	12	0.5	1	6	3.2975383	7.9967489	695	23	12	32	43.338783	1.354337	14	6	0.18181819	12	33	1	6	0.18181819	20	0	10.128004	8.9032593	5.7943292	4.6891575	0	242.27399	18	0	15	0	0	0	0	3	0	0	19	12.794683	10.380469	8.7920246	6.4899297	0	0.52150291	5.2479277	86	1.6774416	1.3159899	-1.3159899	0.22702925	0.26213139	15.004698	78.787575	0	0	0	14.708499	0	92.2771	36.764713	0	0	0	16.070677	2.503756	0.87004793	0.57636249	0.072523229	0.12995206	0.42363751	0.057428822	222.83409	147.61624	18.574432	33.282932	108.50078	14.708499	1.3150001	-1.317	1.3150001	-1.317	0.22737643	0.26195899	0.87004793	0.57636249	0.072523229	0.12995206	0.42363751	0.057428822	222.83409	147.61624	18.574432	33.282932	108.50078	14.708499	0.22737643	0.26195899	14.409972	7.5555553	4.5659928	10.248212	5.2553568	3.1239076	2.9921117	38.141102	20.094898	7.0827622	1	0	0	0	12	13.566921	0	0	0	195.95192	36.633049	0	3.3045001	21.999775	7.7454643	0	20.926258	27.047791	0	0	158.78867	0	43.81287	6.9011502	23.862217	21.999775	0	13.672431	0	158.78867	28.671722	33.326015	35.529999	0.71334064	256.11703	339.63297	3.7980001	1.8861617	-133.2699	-780.99573	-61.449451	-8.9425297	8.9425297	-0.37779	57.747417	12.774425	-1.6981709	38.438942	0.03076238	-0.65988189	0.91324496	2.9567456	0.052410387	2.6332977	40.137115	1.9290199	-133.61394	-775.71545	-66.450912	-8.7914305	8.7914305	-0.45469999	0.39948356	3756.2908	3.937551	1.86192	-124.57393	-767.11853	-62.590061	-9.03792	9.03792	-0.45361999	499.61307	297.8327	201.78038	463.42697	36.1861	391.64999	265.74478	96.052307	125.90522	0.59612668	0.40387329	0.92757177	0.072428249	0.78390658	0.53190112	274.82449	1.0022323	0.047336262	4.3687658	1.0351827	0.95050788	241.73438
0	S(Cc1ccccc1)C(SCc1ccccc1)=C(C#N)C(=O)N	103.5	12	0.5	1	6	3.3421288	8.7684336	1298	30	12	39	63.072037	1.6172317	16	9	0.22499999	12	40	2	10	0.25	25	1	14.070018	10.187716	8.9516754	5.2784739	0	340.47101	23	0	18	0	0	0	2	1	0	2	24	16.493353	12.07914	11.202708	7.5244045	0	0.43892586	5.5849624	108	1.8236194	1.7225128	-1.7225128	0.15175146	0.21204114	38.416294	48.814522	22.508045	17.238026	0	12.949531	0	4.4170794	122.54904	39.521236	17.742489	0	13.566921	6.6511192	0.90368742	0.59367925	0.058709491	0.09631256	0.40632072	0.037603069	311.20673	204.44789	20.21804	33.167572	139.92642	12.949531	1.724	-1.721	1.724	-1.721	0.15139212	0.21208599	0.90368742	0.59367925	0.058709491	0.09631256	0.40632072	0.037603069	311.20673	204.44789	20.21804	33.167572	139.92642	12.949531	0.15139212	0.21208599	19.326389	10.78	6.7901235	15.4615	8.5308266	5.329185	5.7347555	51.150688	23.009312	9.985323	2	0	0	1	19	31.30941	0	0	17.742489	266.26108	12.949531	0	4.1504841	32.897186	5.2587838	23.862217	47.661102	6.37115	3.185575	0	176.43184	0	98.906212	9.7719402	23.862217	31.059357	0	26.158472	32.897186	210.89897	5.2587838	64.439079	66.879997	0.7631585	344.3743	446.13406	4.1760001	5.3658438	-158.11865	-1083.3408	63.96817	-8.8317699	8.8317699	-1.08287	60.197685	5.9876175	-0.87729168	36.924015	0.025575621	-4.6262941	-0.55180341	4.466207	0.68765807	13.346071	37.801308	5.3415833	-161.29662	-1080.2258	60.70134	-9.4984398	9.4984398	-1.33338	0.63813615	5544.6362	4.0354919	5.8773112	-145.99062	-1057.8638	88.56118	-8.9147501	8.9147501	-1.73734	592.41565	295.85031	296.56531	553.11139	39.304253	510.04593	510.38889	0.71499658	0.34295818	0.49939653	0.50060344	0.93365425	0.066345736	0.86095965	0.86153853	368.69559	1.0386646	0.026896387	3.8660054	2.2957621	0.63402945	327.79688
0	N=1NC(C)=C(C)C=1c1ccccc1	103.5	7	0.42857143	0.75	4	2.5501595	7.095953	238	17	6	24	31.931604	1.3304836	11	3	0.12	6	25	3	3	0.12	16	0	7.7811785	6.8867512	4.3078971	3.6606836	0	171.22299	13	0	11	0	0	0	2	0	0	0	14	9.2591486	7.8449349	6.2876935	4.9711971	0	0.64772749	4.8073549	66	1.9471818	1.6038432	-0.60384321	0.34651935	0.47125518	55.969574	23.535469	0	6.6995511	6.6995511	0	8.6190128	18.747677	61.274521	0	0	0	3.8753545	0	0.89648449	0.45247132	0.020900333	0.10351551	0.54752868	0.082615174	166.22679	83.897552	3.8753545	19.193918	101.52316	15.318564	0.74299997	-0.74299997	0.74299997	-0.74299997	0.20726784	0.26244953	1	0.61630017	0	0	0.38369986	0	185.42072	114.27481	0	0	71.145905	0	0.20726784	0.26244953	9.5510206	4.0221605	1.92	6.45082	2.6169817	1.2097924	1.2985907	28.894724	13.345277	5.2942314	1	0	1	0	9	9.4210396	0	9.4210396	0	142.27646	13.399102	0	2.2878001	17.888229	2.7567475	0	0	3.185575	22.60533	0	88.215919	0	66.652031	5.4488702	0	16.663008	17.888229	9.1278973	0	88.215919	2.7567475	66.652031	26.33	0.67239642	185.42072	256.14502	4.5929999	3.7649167	-85.447601	-467.01849	111.69062	-9.6940699	9.4258003	-5.76998	48.517727	17.428116	3.6649466	19.660421	0.000328246	-45.735676	-0.50995058	1.6135828	4.7110333	10.325231	15.995474	3.296129	-85.623459	-464.99213	74.857262	-9.6142998	9.6925097	-5.9684901	1.932505	1219.0442	2.6682632	3.8224039	-77.825645	-454.64938	92.783318	-9.7301197	9.4801197	-5.8885198	391.39368	294.14621	97.247475	381.64767	9.7459831	388.27298	30.924698	196.89871	357.34827	0.75153542	0.24846461	0.97509927	0.024900718	0.99202669	0.079011746	209.39404	0.94386494	0.14771608	2.7632694	1.0748777	1.0620308	181.40625
0	O1C=2CCCCC=2C(c2ccc(OC)cc2)C=2CCCCC1=2	103.5	10	0.5	1	5	3.0677004	8.6489744	971	38	6	46	55.60619	1.2088301	24	3	0.06122449	6	49	2	3	0.06122449	41	0	13.360102	12.543606	8.6222267	7.6016064	0	296.41	22	0	20	0	0	0	0	2	0	0	25	14.940947	13.526733	10.864505	8.9326534	0	0.47938794	5.643856	120	1.5293401	1.1983013	-1.1983013	0.0632817	0.2903378	97.509216	55.233261	0	0	0	0	0	100.74593	24.509808	0	0	0	0	5.0075121	0.98230594	0.46028486	0.017694032	0.017694032	0.53971517	0	277.99823	130.26326	5.0075121	5.0075121	152.74248	0	1.197	-1.198	1.197	-1.198	0.063492067	0.29048413	0.98230594	0.46028486	0.017694032	0.017694032	0.53971517	0	277.99823	130.26326	5.0075121	5.0075121	152.74248	0	0.063492067	0.29048413	15.5232	6.8571429	3.04	12.85354	5.6235862	2.4758053	3.2855906	52.807034	30.068968	8.8669415	0	0	0	0	17	0	0	0	0	234.19452	30.38307	0	5.4651999	10.999887	0	10.999887	0	3.185575	52.241875	4.4107962	70.572739	150.94725	5.2434282	8.7807999	10.999887	10.999887	0	29.697805	0	221.51997	0	35.383869	18.459999	0.67564058	283.00574	438.70956	4.0510001	1.5277913	-153.1627	-1173.967	-55.32048	-8.4020395	8.4020395	0.55396003	34.565315	10.593962	-1.1104684	44.503433	0.012443474	-4.7871413	0.18309925	5.1256676	0.037468333	-25.853292	45.613903	1.2386404	-153.58469	-1162.3174	-61.333351	-8.7287903	8.7287903	0.22645999	0.62561321	3711.6245	3.5386336	1.306852	-144.26932	-1157.3274	-53.010132	-8.5248804	8.5248804	0.41883001	552.09009	446.29062	105.79949	537.16132	14.928769	534.2099	126.74779	340.49115	407.4621	0.80836552	0.19163446	0.97295952	0.027040457	0.96761358	0.22957808	333.93228	0.95203453	0.14303583	2.9660473	2.4703686	1.1217613	311.34375
0	OC1c2ccc(OC)cc2CC21CCC(O)(CC2)c1ccc(cc1)C(C)(C)C	104	15	0.46666667	0.875	8	3.6256304	9.2898245	2128	52	12	60	73.562141	1.2260357	32	9	0.14285715	12	63	0	9	0.14285715	51	0	17.457012	16.154337	10.35225	9.2580719	0	380.52798	28	0	25	0	0	0	0	3	0	0	31	20.15649	17.449383	13.167399	10.974693	0	0.39893496	5.9541965	160	1.3681844	1.8910961	-1.8910961	0.11137243	0.20443726	106.03999	60.282696	0	0	20.648346	0	0	76.850533	117.51756	0	0	0	0	18.038837	0.90313143	0.53184438	0.045167331	0.096868597	0.46815562	0.051701266	360.69077	212.40692	18.038837	38.687183	186.97102	20.648346	1.893	-1.891	1.893	-1.891	0.11146329	0.20465362	0.90313143	0.53184438	0.045167331	0.096868597	0.46815562	0.051701266	360.69077	212.40692	18.038837	38.687183	186.97102	20.648346	0.11146329	0.20465362	21.240376	7.6018324	3.8797061	17.806242	6.328887	3.2141943	4.024775	67.743378	36.898624	11.169131	2	0	0	2	24	0	0	0	0	330.87839	10.962276	27.133842	5.4373698	61.77034	0	0	0	12.7423	54.252274	0	123.50229	81.942268	105.22147	11.18256	0	61.77034	0	24.454376	0	217.84431	0	135.36191	49.689999	0.67789602	399.37796	561.33679	5.7729998	2.7783628	-199.62039	-1676.0372	-107.98043	-8.7869196	8.7869196	0.32262	113.25804	20.978077	-1.2413757	64.71386	0.011112614	-0.16775347	0.91682631	10.675154	0.19931167	15.963011	65.955238	2.3661158	-200.15277	-1659.8547	-74.186317	-8.7360697	8.7360697	0.00164	0.77485061	9294.2822	4.9421353	2.5374906	-188.07283	-1654.9215	-107.1605	-8.8756504	8.8756504	0.16876	671.89069	488.34082	183.5499	599.26807	72.62262	924.42914	347.09286	304.79089	577.3363	0.72681582	0.27318415	0.89191306	0.10808696	1.3758624	0.51659125	428.50949	0.95448917	0.046252005	4.9709272	1.733047	1.0690614	398.67188
0	O=C1CCC2C3CCC4CC=CCC4(C)C3CCC12C	104	9	0.44444445	0.80000001	5	2.830241	8.3768663	689	42	0	48	52.761639	1.0992008	28	2	0.039215688	0	51	2	2	0.039215688	49	0	13.029204	12.620955	8.7385473	8.5344238	0	272.43201	20	0	19	0	0	0	0	1	0	0	23	13.957819	12.957819	9.5553141	8.9779634	0	0.51481563	5.523562	120	1.6456337	1.0186898	-1.0186898	0.13691227	0.29137444	119.60135	8.5307722	8.458519	0	0	0	0	60.909191	62.005161	0	0	0	13.566921	0	0.95031738	0.49979976	0.049682591	0.049682591	0.50020027	0	259.505	136.48128	13.566921	13.566921	136.59064	0	1.0190001	-1.018	1.0190001	-1.018	0.13640824	0.29174852	0.95031738	0.49979976	0.049682591	0.049682591	0.50020027	0	259.505	136.48128	13.566921	13.566921	136.59064	0	0.13640824	0.29174852	13.648394	4.4967132	1.7563776	12.495752	4.0968533	1.5944787	2.5596633	52.912205	31.567797	8.1589575	1	0	0	0	18	13.566921	0	0	0	225.73601	8.458519	0	4.7642999	0	5.6876111	23.862217	0	17.643185	0	0	35.286369	150.94725	66.652031	8.1257	23.862217	0	17.643185	0	0	186.23361	5.6876111	66.652031	17.07	0.65215176	273.07193	417.74326	3.6900001	2.7106431	-136.16037	-1124.7432	-59.961369	-9.5847197	9.5847197	0.99752003	76.545006	21.036495	-0.15700708	40.884861	0.021450514	-3.2144747	0.16625771	8.2938623	0.015111707	6.142077	41.041866	2.5381541	-136.51758	-1108.4037	-18.024321	-9.83955	9.83955	0.77692002	0.53991401	2848.8096	3.2337217	2.5910659	-129.13356	-1109.2305	-57.50824	-9.6933699	9.6933699	0.88604999	482.37701	364.26025	118.11675	450.78152	31.595486	371.18121	120.24285	246.14351	250.93835	0.75513601	0.24486397	0.93450046	0.065499566	0.76948363	0.24927153	309.61023	0.91597831	0.18470353	2.8200085	1.5366268	1.2119592	297.42188
0	BrC1=C(OC)C2CCC(C)(C1=O)C2(C)C	104	6	0.33333334	0.5	4	2.2448595	7.5798316	295	33	0	32	45.49358	1.4216744	17	5	0.15151516	0	33	2	5	0.15151516	31	0	11.272021	8.4915638	6.137629	4.3391519	0	273.16998	15	1	12	0	0	0	0	2	0	0	16	11.430721	8.7236147	6.8592076	4.5891519	0	0.59002918	5	86	2.428606	0.95046824	-0.95046824	0.18775733	0.36894453	84.713058	23.506886	0	8.458519	0	0	0	61.027477	56.243034	0	0	0	13.566921	2.503756	0.93572235	0.53332281	0.064277656	0.064277656	0.46667719	0	233.94897	133.34119	16.070677	16.070677	116.67847	0	0.954	-0.94999999	0.954	-0.94999999	0.1865828	0.3694737	0.93572235	0.53332281	0.064277656	0.064277656	0.46667719	0	233.94897	133.34119	16.070677	16.070677	116.67847	0	0.1865828	0.3694737	11.484375	3.2455418	1.1992861	12.020462	3.4086182	1.2630324	2.7315445	37.109482	22.74852	6.2914762	1	0	0	0	11	13.566921	0	0	0	203.58636	19.420795	0	3.2644999	0	5.6876111	34.862103	0	4.4107962	43.6824	0	0	37.736813	145.93214	6.2581	34.862103	0	4.4107962	8.2985325	0	37.736813	5.6876111	181.31601	26.299999	0.8694694	250.01965	314.18011	3.026	3.3697941	-119.65246	-756.15845	56.31205	-8.9757795	8.9757795	-0.05139	187.04472	95.389473	1.7249289	59.723385	0.048656128	-1.9058274	0.5516504	25.472555	0.03254227	6.0383954	57.962578	3.4335744	-119.7436	-748.51971	72.188942	-9.3048296	9.3048296	-0.2128	0.35072219	1880.8944	2.6240113	2.66871	-113.61447	-746.03564	43.10743	-9.2089701	9.2089701	-0.19809	420.24457	256.7485	163.49605	385.56216	34.682407	244.93808	155.32124	93.252464	89.616837	0.61095023	0.38904977	0.91747087	0.082529105	0.58284652	0.36959729	250.62822	1.1645936	0.36489365	2.1813521	1.3859264	1.3176769	234.5625
0	O=C1N(CNc2ccccc2CC)C(=O)c2ccccc21	104	10	0.5	1	5	3.1777685	8.4856968	945	34	12	37	55.262905	1.493592	16	5	0.12820514	12	39	2	5	0.12820514	25	0	11.796726	10.033015	6.9906039	5.2153606	0	280.327	21	0	17	0	0	0	2	2	0	0	23	14.819627	11.53517	10.219545	7.0816817	0	0.48250595	5.523562	110	1.5719253	1.6262418	-1.6262418	0.16170809	0.16577381	28.026482	64.754272	8.6190128	0	0	25.899061	0	47.674564	80.022194	0	0	0	27.270733	0	0.81163251	0.54901165	0.096613482	0.18836747	0.45098838	0.091753989	229.09653	154.9675	27.270733	53.169796	127.29883	25.899061	1.627	-1.627	1.627	-1.627	0.1616472	0.1659496	0.81163251	0.54901165	0.096613482	0.18836747	0.45098838	0.091753989	229.09653	154.9675	27.270733	53.169796	127.29883	25.899061	0.1616472	0.1659496	15.879017	7.0507812	3.2	11.334827	4.9405928	2.2104473	2.6667032	44.392689	22.047312	8.184288	2	0	0	1	14	27.133842	0	0	5.6825762	203.10104	32.598614	0	2.9145701	0	31.652632	0	18.01075	57.281158	18.868406	0	141.14548	0	36.082764	8.1251698	47.724434	3.1243138	0	9.5567245	20.767498	160.01389	28.528318	33.326015	49.41	0.72130007	282.26633	388.6413	3.2149999	4.7213817	-149.60637	-994.67456	7.0004902	-8.0929499	8.0929499	-1.23967	57.716564	22.63714	-2.9351928	34.169735	0.014218126	-0.98923981	-0.23419945	3.8406355	0.22521789	-2.7109623	37.104927	4.6140366	-149.93233	-989.44324	-12.88818	-8.2193899	8.2193899	-1.26112	0.34470326	3994.2109	3.7747052	3.3970466	-137.55389	-973.05444	-22.85813	-8.5931902	8.5931902	-1.21448	531.90497	305.53333	226.37163	450.77136	81.133591	497.10269	368.30664	79.161682	128.79605	0.57441336	0.42558664	0.84746599	0.15253399	0.93457055	0.69242942	307.48572	0.99472874	0.077200457	3.7261596	1.6876364	1.0353123	281.8125
0	Brc1ccc(cc1OC)CC(=O)O	104	7	0.42857143	0.75	4	2.6733842	7.085041	256	16	6	22	36.293957	1.6497253	9	5	0.22727273	6	22	1	5	0.22727273	15	0	8.6668291	5.4391575	4.4672246	2.4451406	0	245.07199	13	1	9	0	0	0	0	3	0	0	13	9.8449354	6.1378284	6.130229	3.2828231	0	0.6193822	4.7004399	60	2.3827741	1.1544569	-1.1544569	0.22863026	0.30040383	35.780636	42.752148	0	0	10.324173	14.708499	0	70.343193	12.254904	0	0	0	13.566921	10.271297	0.76728344	0.50683534	0.11351436	0.23271655	0.49316469	0.11920219	161.13089	106.43632	23.838217	48.870888	103.56546	25.032671	1.154	-1.155	1.154	-1.155	0.2287695	0.30043289	0.76728344	0.50683534	0.11351436	0.23271655	0.49316469	0.11920219	161.13089	106.43632	23.838217	48.870888	103.56546	25.032671	0.2287695	0.30043289	11.076923	5.0242214	3.3240998	10.285489	4.6343198	3.0489311	3.6666343	27.297136	14.002863	5.295094	2	0	0	2	8	0	0	0	0	146.978	25.670774	27.133842	2.1580701	10.999887	7.7454643	23.862217	25.385227	3.185575	54.252274	0	55.984657	0	51.197521	5.2757802	23.862217	10.999887	25.385227	8.4290028	3.0551045	71.797958	7.7454643	81.337959	46.529999	0.97441238	210.00177	251.50746	2.46	4.7252965	-112.34279	-534.50281	-97.65937	-9.2428398	9.2428398	-0.26949999	31.40624	7.1136417	0.34520981	24.257448	0.004739519	-6.4159966	0.67413431	2.1450815	0.088430755	-2.788805	23.912237	4.5611787	-112.40982	-532.35297	-100.42254	-9.1927795	9.1927795	-0.43234	0.85948718	2248.6628	3.0291121	4.4546571	-105.78569	-526.74432	-98.041672	-9.36092	9.36092	-0.21962	399.77863	214.35341	185.42522	297.33499	102.44363	247.36383	214.16612	28.928202	33.19772	0.53618026	0.46381971	0.74374908	0.25625089	0.61875206	0.53571177	219.71272	1.2823651	0.074945338	2.3940287	1.6927842	0.65539277	191.10938
0	O=C(OC)c1cc(OC)c(C)c(OC)c1	104	7	0.42857143	0.75	4	2.6535599	7.5387692	356	23	6	29	41.524731	1.4318873	14	8	0.27586207	6	29	1	8	0.27586207	22	0	9.287694	7.6547008	4.4459419	2.4047005	0	210.22899	15	0	11	0	0	0	0	4	0	0	15	11.422285	8.3009653	7.133759	3.2103434	0	0.56650949	4.9068904	70	2.6596467	1.3406898	-1.3406898	0.21907917	0.25922978	89.997673	66.044823	0	0	0	14.708499	0	43.257484	0	0	0	0	13.566921	7.5112681	0.84777236	0.2736679	0.089661352	0.15222764	0.72633213	0.06256628	199.29997	64.335678	21.07819	35.78669	170.75099	14.708499	1.341	-1.341	1.341	-1.341	0.21923937	0.25950783	0.84777236	0.2736679	0.089661352	0.15222764	0.72633213	0.06256628	199.29997	64.335678	21.07819	35.78669	170.75099	14.708499	0.21923937	0.25950783	13.066667	5.915	2.9822485	10.32718	4.5893908	2.279088	3.1596975	31.903103	22.010899	5.6706605	1	0	0	0	8	13.566921	0	0	0	172.4178	39.136806	0	1.79882	21.999775	7.7454643	10.999887	0	30.233366	106.1516	0	35.286369	0	43.81287	5.5622501	34.862103	21.999775	0	16.858006	0	35.286369	7.7454643	139.47762	44.759998	0.73977709	235.08667	284.17883	2.1270001	1.3743501	-124.99774	-693.24103	-141.27768	-9.2136898	9.2136898	-0.40349001	55.400551	15.582537	-1.6300007	35.265858	0.020722248	-2.7551925	1.2279235	2.562784	0.099468328	0.74072486	36.895859	1.4849397	-125.4564	-686.65363	-137.35831	-9.0422297	9.0422297	-0.55225003	0.59852123	1831.5756	2.9516585	1.4367439	-116.7968	-680.77637	-138.48178	-9.2723398	9.2723398	-0.43356001	440.6521	367.6987	72.953415	394.69492	45.957172	493.08392	97.830528	294.74527	395.25342	0.83444214	0.16555785	0.89570642	0.10429356	1.118987	0.22201307	242.80002	0.98482329	0.032813571	2.655117	2.2502797	0.48096159	213.46875
0	N=1NC(C)=C(C=1C)C(C)(C)C	104	4	0.5	1	2	1.9822816	6.6472259	139	14	0	27	33.852638	1.2538013	16	6	0.22222222	0	27	2	6	0.22222222	25	0	7.9472136	7	3.9472136	3.25	0	152.241	11	0	9	0	0	0	2	0	0	0	11	8.6462641	7.2320509	4.9265389	3.6100423	0	0.68403846	4.4594316	56	2.7219424	0.63843226	-0.63843226	0.2854026	0.47418806	77.37989	0	0	8.6190128	0	0	0	39.703896	56.243034	9.4210396	0	0	0	3.8753545	0.98015106	0.5595271	0.019848958	0.019848958	0.44047287	0	191.36687	109.24332	3.8753545	3.8753545	85.998909	0	0.61799997	-0.61900002	0.61799997	-0.61900002	0.24919094	0.32471728	0.95174694	0.5595271	0.048253085	0.048253085	0.44047287	0	185.82118	109.24332	9.4210396	9.4210396	85.998909	0	0.24919094	0.32471728	9.090909	2.8027682	1.7728531	7.2936435	2.1937792	1.3571922	1.4546039	28.708689	18.151312	4.6143527	1	0	0	1	7	9.4210396	0	0	9.4210396	149.25079	13.399102	0	2.2855999	17.888229	2.7567475	0	0	0	22.60533	0	0	0	166.63008	4.8399701	0	16.663008	17.888229	5.9423227	0	0	2.7567475	166.63008	12.03	0.6372906	195.24223	238.88786	4.132	2.0939612	-77.433304	-449.62546	34.227348	-9.0736198	9.0736198	1.01211	73.685005	21.379549	-0.70797706	11.996811	0.008539504	0.081720665	-5.509058	43.234852	41.202934	2.5743148	12.704788	2.024797	-77.702545	-445.83487	21.058661	-9.3379297	9.3379297	0.67040998	0.41741839	778.28375	2.2610135	2.2555566	-71.021217	-440.12402	7.38587	-9.1457701	9.1457701	0.60725999	348.237	238.73671	109.5003	325.03928	23.197727	147.53929	67.780685	129.23642	79.758606	0.68555814	0.31444186	0.93338525	0.066614769	0.42367491	0.19463952	202.43428	0.86331952	0.26314014	1.8458773	1.7272288	0.94688308	176.34375
0	O=C(OC1CC(C)CCC1C(C)C)C(C=Cc1ccccc1)C(=O)c1ccccc1	104	12	0.5	1	6	3.4588308	9.5613766	2495	45	12	62	76.023323	1.2261826	32	11	0.171875	12	64	3	12	0.1875	49	0	18.16102	16.936275	10.983845	10.13577	1	404.54999	30	0	27	0	0	0	0	3	0	0	32	21.509861	18.802753	14.452397	12.4812	0	0.37005648	6	150	1.6490685	1.9937656	-1.9937656	0.13890922	0.15589298	78.985489	64.620331	0	8.458519	0	14.708499	0	19.611166	212.00319	0	0	0	27.133842	2.503756	0.8963936	0.6103664	0.069242716	0.10360637	0.3896336	0.034363661	383.67871	261.25195	29.637598	44.346096	166.77284	14.708499	1.9910001	-1.994	1.9910001	-1.994	0.13912606	0.15596791	0.8963936	0.6103664	0.069242716	0.10360637	0.3896336	0.034363661	383.67871	261.25195	29.637598	44.346096	166.77284	14.708499	0.13912606	0.15596791	24.638672	12.296376	7.2592592	19.028486	9.4063072	5.5156341	5.9662595	71.263374	38.814625	12.256463	2	0	0	0	25	27.133842	0	0	0	347.06253	25.670774	0	6.2028999	0	13.433075	41.330753	0	47.876549	0	0	194.07503	74.248398	99.978043	12.09615	58.724319	0	17.643185	12.839799	0	250.68024	31.07626	99.978043	43.369999	0.6703366	428.02481	603.50275	7.2740002	3.6400826	-210.70215	-1842.4286	-87.218681	-9.2034197	9.2034197	-0.48418999	79.515465	10.302009	-0.28783682	58.038635	0.071003377	-2.2562287	0.92438871	6.9108686	0.4606126	3.268563	58.326473	3.5759408	-211.2159	-1815.1564	-58.045689	-9.13626	9.13626	-0.50906003	0.60096455	7991.4502	4.4445386	3.5121443	-198.30913	-1816.0801	-78.903847	-9.3157501	9.3157501	-0.56292999	730.81921	455.51041	275.30884	686.99713	43.822128	906.9212	548.96582	180.20157	357.95541	0.62328738	0.37671262	0.94003695	0.059963018	1.2409651	0.75116497	478.44647	0.94383198	0.17508589	3.9319627	2.3717597	1.6452616	428.625
0	O=C(O)C(C)CCC(C(=O)O)C(C)C	104	7	0.42857143	0.75	4	2.764704	7.3079953	332	17	0	32	43.722069	1.3663146	18	11	0.3548387	0	31	2	11	0.3548387	29	0	8.8571882	7.1462646	4.814693	3.9592309	0	202.25	14	0	10	0	0	0	0	4	0	0	13	11.300965	7.3009648	6.3579483	4.0485473	0	0.56466961	4.7004399	60	3.9543991	1.4849817	-1.4849817	0.17707223	0.2229429	68.246178	0	0	0	20.648346	29.416998	0	17.402626	56.243034	0	0	0	27.133842	15.535081	0.60475725	0.49574444	0.18185923	0.39524275	0.50425559	0.21338353	141.89183	116.31458	42.668922	92.734268	118.31152	50.065342	1.482	-1.485	1.482	-1.485	0.17746289	0.22289562	0.60475725	0.49574444	0.18185923	0.39524275	0.50425559	0.21338353	141.89183	116.31458	42.668922	92.734268	118.31152	50.065342	0.17746289	0.22289562	14	6.4775085	5.480969	12.191621	5.5761385	4.6767612	4.8558693	32.810272	21.593725	5.3068991	4	0	0	4	8	0	0	0	0	126.46796	29.416998	54.267685	1.8441	0	15.490929	47.724434	50.770454	13.232388	0	0	0	37.736813	99.978043	5.19976	47.724434	0	64.002838	0	0	37.736813	15.490929	99.978043	74.599998	0.72859269	234.6261	277.58994	1.9	7.505693	-121.95111	-707.67731	-218.44017	-10.71694	10.71694	0.56604999	25.423988	5.80585	-5.9602208	21.065699	0.026740992	-4.0860047	0.40876791	3.5647776	8.750371	-5.4478474	27.025921	6.6205268	-122.46657	-689.84155	-190.43126	-10.90612	10.90612	0.61745	1.2386734	1540.7522	2.760083	8.0592442	-114.45735	-696.47363	-215.97948	-10.57641	10.57641	0.40200001	399.29477	253.03032	146.26445	264.8197	134.47507	374.99094	217.20271	106.76587	157.78822	0.63369304	0.36630696	0.66321856	0.33678144	0.93913311	0.54396582	234.80844	0.99462116	0.16790572	2.5101423	1.3463397	1.0285634	203.34375
0	O=C(Nc1cccc(c1)C=CC(=O)c1ccccc1)C	104	12	0.5	1	6	3.3895719	8.3157911	937	25	12	35	49.434677	1.4124194	15	6	0.16666667	12	36	3	7	0.19444445	21	0	11.16735	9.850853	6.3009825	5.3927345	1	265.31198	20	0	17	0	0	0	1	2	0	0	21	14.372033	11.664926	9.6478672	7.6766701	0	0.48464775	5.3923173	96	1.6778785	1.4433941	-1.4433941	0.15389758	0.22609712	40.451927	46.919247	0	17.077532	12.949531	0	0	38.973251	98.03923	0	0	0	27.133842	0.13689101	0.85721368	0.5832234	0.096814089	0.14278634	0.4167766	0.045972254	241.46118	164.28322	27.270733	40.220264	117.39824	12.949531	1.442	-1.442	1.442	-1.442	0.15395284	0.22607489	0.85721368	0.5832234	0.096814089	0.14278634	0.4167766	0.045972254	241.46118	164.28322	27.270733	40.220264	117.39824	12.949531	0.15395284	0.22607489	16.371881	8.4444447	5.7315297	10.958455	5.5206714	3.6827228	3.0249016	42.625896	18.974106	8.0332346	2	0	0	1	14	27.133842	0	0	5.6825762	207.71896	28.107601	0	3.5411	0	28.957146	23.862217	0	30.233366	0	0	176.43184	17.643185	36.082764	8.0552197	47.724434	0	0	6.37115	20.767498	176.43184	28.589579	33.326015	46.169998	0.70052558	281.68146	378.73279	3.3929999	1.3572906	-140.0367	-862.31451	0.51615	-9.0711899	9.0711899	-0.70775002	70.91333	18.750986	-3.0483496	38.345642	0.038512979	-4.6922307	0.72642291	3.0703402	0.54366809	9.9814234	41.39399	1.5529433	-140.29283	-856.12402	2.3566799	-8.9875698	8.9875698	-0.63142002	0.24905209	4623.9722	4.1747375	1.2935355	-129.81659	-845.14606	-9.4753103	-8.9667797	8.9667797	-0.78099	521.57611	294.2623	227.31381	437.0835	84.49263	424.32626	327.78653	66.948494	96.539734	0.564179	0.43582097	0.83800519	0.16199483	0.81354618	0.62845385	301.2887	0.98110402	0.022719963	4.035429	1.7386552	0.60826594	270.42188
0	O=C(NNc1ccccc1)CCC	104	9	0.44444445	0.80000001	5	2.9414527	7.0460582	290	13	6	27	39.859715	1.4762857	14	6	0.22222222	6	27	1	6	0.22222222	20	0	7.7092133	6.3009648	4.425468	3.4713438	1	178.235	13	0	10	0	0	0	2	1	0	0	13	9.5186615	7.1044478	6.3256984	4.4318519	0	0.6193822	4.7004399	56	2.0434	1.1400474	-1.1400474	0.2062902	0.2513397	45.258568	21.326929	0	17.238026	12.949531	0	0	33.211121	55.51239	0	0	3.8753545	17.442276	0	0.83430946	0.53207731	0.10307624	0.16569057	0.46792269	0.062614322	172.54703	110.04114	21.317631	34.267162	96.773056	12.949531	1.141	-1.14	1.141	-1.14	0.20595968	0.25175437	0.83430946	0.53207731	0.10307624	0.16569057	0.46792269	0.062614322	172.54703	110.04114	21.317631	34.267162	96.773056	12.949531	0.20595968	0.25175437	11.076923	6.4533334	4.6875	8.4107523	4.7759905	3.3940043	3.0899749	29.937101	16.262897	5.3425064	1	0	0	2	8	13.566921	0	0	18.842079	140.06792	19.649082	0	1.9298	17.888229	23.147013	23.862217	0	0	0	0	88.215919	37.736813	36.082764	5.3115401	23.862217	0	17.888229	0	20.644976	125.95274	5.2587838	33.326015	41.130001	0.6867668	206.81419	259.52768	2.0109999	2.9411776	-95.690987	-511.798	1.24949	-8.7107601	8.7107601	0.34217	33.717834	8.8372431	0.68166614	21.317154	0.063529991	-1.6159213	-0.45030707	1.756749	0.78827256	2.193465	20.635489	2.6499228	-95.949867	-509.61911	3.83302	-8.81602	8.81602	0.14738999	0.50809181	1827.9772	3.2024982	2.7974405	-87.5149	-498.30511	-2.8243201	-8.6904297	8.6904297	0.19272	420.07303	266.53571	153.53729	374.6629	45.410107	304.11725	175.03252	112.99843	129.08475	0.63449854	0.36550143	0.89189947	0.10810051	0.72396284	0.41667166	224.43279	0.9264977	0.043759476	3.4031367	1.2224503	0.71189421	192.375
0	S(Cc1ccccc1)C(SCc1ccccc1)=C(C#N)C(=O)OC	104	12	0.5	1	6	3.3517933	8.8990383	1444	32	12	41	65.462143	1.5966376	17	10	0.23809524	12	42	2	11	0.26190478	27	1	14.900916	11.187716	9.2753735	5.2784739	0	355.48199	24	0	19	0	0	0	1	2	0	2	25	17.20046	13.07914	11.740713	7.5244045	0	0.42571631	5.643856	112	1.8600637	1.6628084	-1.6628084	0.18373221	0.18895672	63.413952	61.61068	22.508045	0	0	0	14.708499	4.4170794	122.54904	39.521236	17.742489	0	13.566921	2.503756	0.91510171	0.55248964	0.044327803	0.084898308	0.44751039	0.040570505	331.76251	200.30052	16.070677	30.779177	162.24118	14.708499	1.666	-1.661	1.666	-1.661	0.18367347	0.18904275	0.91510171	0.55248964	0.044327803	0.084898308	0.44751039	0.040570505	331.76251	200.30052	16.070677	30.779177	162.24118	14.708499	0.18367347	0.18904275	20.313601	11.583767	7.0387812	16.413286	9.2672462	5.5910692	6.3377485	53.27948	26.678518	10.365872	2	0	0	0	20	31.30941	0	0	0	301.91953	17.212255	0	4.8381839	0	7.7454643	34.862103	47.661102	6.37115	38.569443	0	176.43184	0	98.906212	10.0541	34.862103	31.059357	0	26.158472	0	210.89897	7.7454643	99.822952	50.09	0.76193225	362.54169	466.55328	5.1739998	3.1198053	-169.17078	-1201.0167	26.74898	-8.7033195	8.7033195	-1.46741	63.351772	4.6297913	0.30701789	38.557808	0.013947373	-3.7476544	-0.39728639	4.0748472	1.1269115	16.472664	38.25079	3.186518	-172.44496	-1197.8696	13.62846	-9.4408302	9.4408302	-1.32848	0.33157229	5167.2998	3.8126156	2.9464414	-157.49849	-1172.0343	42.431831	-9.1267099	9.1267099	-1.65925	613.75641	338.73517	275.02127	579.55383	34.202595	564.33276	456.81033	63.71389	107.52245	0.55190486	0.44809514	0.94427335	0.055726659	0.91947353	0.744286	386.78027	1.0364379	0.11226361	3.2936368	2.5976243	1.1035582	342.98438
0	Clc1ccc(cc1)C=C(C#N)c1scc([nH0]1)c1ccccc1	104	13	0.46153846	0.85714287	7	3.415791	8.6025696	1152	30	17	33	51.352608	1.5561396	11	4	0.11428571	17	35	1	5	0.14285715	16	1	13.103918	9.850853	7.9053226	5.3480763	0	322.819	22	0	18	1	0	0	2	0	0	1	24	15.363597	11.949383	10.758351	7.7491498	0	0.46637034	5.5849624	112	1.4744279	1.1592249	-1.1592249	0.15513875	0.22285324	13.195359	55.827335	20.299505	19.760618	0	0	0	41.181789	129.59724	0	17.742489	0	5.6825762	0	0.98126334	0.64033127	0.018736634	0.018736634	0.35966873	0	297.60434	194.2041	5.6825762	5.6825762	109.08282	0	1.158	-1.161	1.158	-1.161	0.15544042	0.22222222	0.98126334	0.64033127	0.018736634	0.018736634	0.35966873	0	297.60434	194.2041	5.6825762	5.6825762	109.08282	0	0.15544042	0.22222222	16.84375	8.203125	4.5211182	12.429694	5.9586039	3.2465799	3.3665283	46.294724	16.705276	9.3914127	2	0	0	0	18	23.425066	0	0	0	256.65695	15.375164	0	5.5539842	0	16.78553	0	47.661102	4.115149	0	0	187.23317	17.643185	70.426331	9.2826004	0	47.844887	0	20.716896	12.628504	174.60468	17.643185	70.426331	36.68	0.78067803	303.28693	413.51105	5.0760002	2.0631084	-148.96115	-932.03638	134.50618	-8.7274904	8.7274904	-1.35195	58.494324	9.3676987	-0.68280357	43.753803	0.002105915	-1.7181305	0.32743686	4.7191505	4.2719049	0.32412535	44.436607	2.7414365	-149.64912	-928.27307	125.1314	-8.8860798	8.8860798	-1.49062	0.55019605	6563.0991	4.508945	3.0117168	-135.55063	-907.60205	141.07603	-8.9820004	8.9820004	-1.59781	559.35425	249.89467	309.45953	555.29529	4.0589132	289.37802	359.28253	59.564877	69.904503	0.44675568	0.55324435	0.99274355	0.007256427	0.51734304	0.64231664	326.39059	1.0627786	0.001598556	4.1588583	1.8922168	0.16627923	303.75
0	N(=Cc1ccccc1)c1ccc(cc1)C=Cc1ccc(N=Cc2ccccc2)cc1	104	21	0.47619048	0.90909094	11	4.1459107	9.4445515	3375	39	24	52	61.709431	1.1867199	22	6	0.10909091	24	55	3	9	0.16363636	28	0	16.596132	15.701706	9.9157467	8.9521351	0	386.49799	30	0	28	0	0	0	2	0	0	0	33	20.434664	19.020451	14.848469	13.031973	0	0.37824166	6.044394	150	1.0208857	1.6157364	-1.6157364	0.051715069	0.15781146	33.491833	107.23759	0	0	0	0	0	57.853775	196.07846	0	0	0	11.365152	0	0.97200888	0.65339869	0.027991137	0.027991137	0.34660131	0	394.66165	265.29739	11.365152	11.365152	140.72943	0	1.614	-1.618	1.614	-1.618	0.052044611	0.15760198	0.97200888	0.65339869	0.027991137	0.027991137	0.34660131	0	394.66165	265.29739	11.365152	11.365152	140.72943	0	0.052044611	0.15760198	23.168043	12.888889	8.1384087	14.957328	8.1834183	5.1063547	4.0800691	66.149445	26.690554	12.512717	2	0	0	0	26	11.365152	0	0	0	365.60306	13.399102	0	7.3582001	0	0	34.428715	0	12.7423	33.57106	0	317.57733	35.286369	5.513495	12.9204	0	33.57106	0	12.7423	5.513495	317.57733	35.286369	34.428715	24.719999	0.66123372	406.02682	584.51038	7.7740002	3.3658659	-186.38239	-1357.3075	167.97798	-8.4981098	8.4981098	-0.34215	92.762627	5.0763364	-0.76449329	69.704079	0.043683197	-0.93525374	0.88997436	5.2955489	0.27351865	11.753004	70.468567	3.3283865	-186.51767	-1352.1322	158.48868	-8.4504299	8.4504299	-0.38297001	0.47835496	18908.289	6.9944329	3.0929759	-172.48085	-1332.3419	155.91473	-8.6642799	8.6642799	-0.48701999	770.12054	417.25873	352.86179	758.15924	11.961247	673.45557	570.93036	64.39695	102.52523	0.54180968	0.45819035	0.98446834	0.015531656	0.87448078	0.74135196	452.0025	0.92633307	0.020724518	7.1083236	1.1839449	1.0233152	417.23438
0	O=C1C(C)C2CC(OC(=O)C)C3C45CCCC(C)(COC4OC(=O)C)C5CC(OC(=O)C)C13C2OC(=O)C	104.1	10	0.5	1	5	3.1144195	10.305561	3492	85	0	76	107.59602	1.4157372	38	14	0.175	0	80	5	14	0.175	75	0	22.943926	18.861443	13.634708	10.330404	1	534.60199	38	0	28	0	0	0	0	10	0	0	42	27.783728	19.248194	17.784124	10.723139	0	0.32014427	6.3923173	220	1.7795163	3.2442825	-3.2442825	0.080538958	0.1077774	211.48306	55.258396	8.458519	11.154908	0	58.833996	0	34.805252	46.196667	0	0	0	70.338364	10.015024	0.72522163	0.31854141	0.15863055	0.27477837	0.68145859	0.11614781	367.35681	161.3553	80.353386	139.18738	345.18887	58.833996	3.244	-3.243	3.244	-3.243	0.080456227	0.10792476	0.72522163	0.31854141	0.15863055	0.27477837	0.68145859	0.11614781	367.35681	161.3553	80.353386	139.18738	345.18887	58.833996	0.080456227	0.10792476	29.490931	10.370242	4.3598614	26.076601	9.137949	3.8325043	6.2707014	82.63813	55.911865	13.345073	6	0	0	0	23	70.338364	0	0	0	326.46985	77.307541	0	2.7386999	0	36.669468	202.24297	20.926258	17.643185	0	0	0	94.342026	199.95609	12.8867	174.31052	0	17.643185	27.932449	0	94.342026	57.595726	199.95609	131.5	0.77745169	506.54419	687.63373	2.3199999	3.943747	-316.95895	-3390.1638	-304.20691	-9.9072304	9.9072304	0.4878	255.79178	113.31477	-7.4479065	73.859688	0.41971141	-5.9118347	0.86855388	31.517267	0.53044611	35.811787	81.307594	2.8007088	-318.03207	-3297.2417	-221.85333	-10.57378	10.57378	0.33796	0.80066967	7688.6372	3.7923586	4.0192561	-296.49582	-3336.9839	-312.59055	-10.16275	10.16275	0.4206	688.09528	512.85474	175.24052	535.34741	152.74786	1663.7008	568.30505	337.61423	1095.3958	0.74532521	0.25467479	0.77801347	0.22198652	2.417835	0.82591039	516.99835	1.083081	0.35605004	2.7450476	2.6130493	1.6379679	493.59375
0	BrC1=CC(=O)OC2=C1C1CCC2(C)C1(C)C	104.5	6	0.5	1	3	2.3715935	7.7557898	353	32	0	31	44.87101	1.4474519	15	3	0.090909094	0	33	3	3	0.090909094	30	0	11.349372	8.5689144	6.5108552	4.916502	0	283.16501	16	1	13	0	0	0	0	2	0	0	18	11.715178	9.0080719	7.3768458	5.4056487	0	0.58587331	5.1699252	98	2.0265732	0.86833215	-0.86833215	0.33667496	0.31999648	74.222519	12.723906	0	0	0	14.708499	0	63.236015	56.243034	0	0	0	16.070677	0	0.87024212	0.57144636	0.06775026	0.1297579	0.42855367	0.062007636	206.42548	135.54973	16.070677	30.779177	101.65492	14.708499	0.87099999	-0.86900002	0.87099999	-0.86900002	0.33524683	0.31990793	0.87024212	0.57144636	0.06775026	0.1297579	0.42855367	0.062007636	206.42548	135.54973	16.070677	30.779177	101.65492	14.708499	0.33524683	0.31990793	11.111111	3.0593133	1.1534631	10.659154	2.926301	1.1008961	1.9494934	37.535896	20.562105	6.4905381	1	0	0	0	12	13.566921	0	0	0	185.94496	25.670774	0	3.5322001	0	7.7454643	34.862103	0	4.4107962	11.484107	0	17.643185	37.736813	145.93214	6.474	34.862103	0	4.4107962	11.484107	0	55.379993	7.7454643	145.93214	26.299999	0.88818938	237.20465	318.81149	3.5969999	4.4329295	-124.19234	-778.93799	-30.80979	-9.1912804	9.1912804	-0.83604002	76.974983	42.936028	-1.5193959	29.943575	0.004565979	-3.4300258	0.27178425	4.7171621	0.028464617	-0.89813197	31.462971	3.8380458	-124.25816	-773.66718	-32.246151	-9.3069601	9.3069601	-0.94032001	0.64243108	2165.9849	2.7657182	4.0420742	-117.59375	-767.89935	-44.283161	-9.3066196	9.3066196	-0.86056	428.3392	242.74803	185.59117	363.0871	65.252098	211.43353	161.27873	57.156849	50.154797	0.56671911	0.43328086	0.84766257	0.15233745	0.49361238	0.37652105	254.17253	1.2050376	0.40036929	2.0631664	1.4627242	1.3054632	234.98438
0	Brc1cccc2c(cccc12)C=NNc1ccccc1	104.5	11	0.45454547	0.83333331	6	3.2786369	8.3175468	888	29	16	33	46.872421	1.4203764	13	3	0.085714288	17	35	1	4	0.11428571	17	0	12.339377	9.4282036	7.1511788	5.4373927	0	325.20898	20	1	17	0	0	0	2	0	0	0	22	13.786246	11.372033	9.8433371	7.857738	0	0.49991596	5.4594316	102	1.4454765	1.0396594	-1.0396594	0.14892904	0.19547234	27.906214	51.184631	0	8.6190128	0	0	0	84.806641	98.03923	0	3.8753545	9.4210396	0	0	0.96681005	0.69100159	0.033189956	0.033189956	0.30899844	0	274.43109	196.14227	9.4210396	9.4210396	87.709862	0	1.04	-1.039	1.04	-1.039	0.14903846	0.19538017	0.96681005	0.69100159	0.033189956	0.033189956	0.30899844	0	274.43109	196.14227	9.4210396	9.4210396	87.709862	0	0.14903846	0.19538017	14.917356	7.3198571	3.8144045	11.508739	5.5641022	2.8680947	3.2017899	43.83831	16.161692	8.6242609	1	0	0	1	17	9.4210396	0	0	9.4210396	246.69562	6.6995511	0	5.1216002	0	17.888229	17.214357	0	3.185575	16.663008	0	202.27606	0	48.710842	9.0030699	0	16.663008	0	3.185575	28.84601	194.07503	0	63.168449	24.389999	0.82497483	283.85211	394.20474	5.947	0.69628948	-135.31068	-852.30878	117.90511	-8.3758202	8.3758202	-0.85299999	78.075638	10.301942	0.46581537	50.411961	0.030840496	-1.2703919	0.28962219	5.7057676	0.20052052	11.335508	49.946144	0.80842626	-135.14601	-849.0105	112.16861	-8.2837696	8.2837696	-0.91588998	0.06259881	5731.4741	4.1980915	1.0730639	-125.31069	-835.27509	119.82557	-8.2123804	8.2123804	-0.96603	530.39246	248.15526	282.23718	522.51703	7.8754158	258.08148	293.24442	34.081913	35.162949	0.46787104	0.53212893	0.98515171	0.014848281	0.48658589	0.55288202	306.05307	1.1679784	0.071219645	3.7141969	1.5551761	0.99120808	278.4375
0	Brc1cccc2c(cccc12)C=O	104.5	6	0.5	1	3	2.374434	7.1243439	224	20	10	20	28.73333	1.4366665	7	1	0.047619049	11	21	1	1	0.047619049	9	0	8.413661	6.0414519	4.7443919	3.5267091	1	235.08	13	1	11	0	0	0	0	1	0	0	14	9.2591486	7.2591486	6.3256984	5.0412416	0	0.64772749	4.8073549	66	2.0776689	0.68015212	-0.68015212	0.22168715	0.4347266	4.4607477	25.592316	4.2653861	18.504883	0	0	0	60.296833	61.274521	0	0	0	13.566921	0	0.9278208	0.71896744	0.072179213	0.072179213	0.28103256	0	174.39468	135.13828	13.566921	13.566921	52.823334	0	0.68000001	-0.68000001	0.68000001	-0.68000001	0.22205882	0.43529412	0.9278208	0.71896744	0.072179213	0.072179213	0.28103256	0	174.39468	135.13828	13.566921	13.566921	52.823334	0	0.22205882	0.43529412	9.5510206	4.0221605	1.7751479	7.7661924	3.2089069	1.3934839	1.9169991	27.879551	9.9004488	5.6715646	1	0	0	0	12	13.566921	0	0	0	169.41212	0	0	3.4881001	0	0	20.14522	0	27.047791	0	0	114.06014	0	45.954094	5.77595	23.862217	0	0	3.185575	8.2010336	105.85911	0	66.099312	17.07	0.92014045	187.96161	255.48273	3.849	2.0403061	-94.421646	-462.67496	18.76631	-9.1640196	9.1640196	-1.1273	43.212925	3.3193986	0.65574431	34.492699	0.000052	-1.8522307	0.60830671	4.7919984	0.032140955	0.000471493	33.836952	1.9155923	-94.262276	-460.54401	16.76404	-9.0750704	9.0750704	-1.12277	0.42599568	1860.8051	2.813472	2.0072443	-89.211433	-454.36108	16.75452	-9.2569304	9.2569304	-1.13491	375.49551	151.16849	224.32704	343.41925	32.07626	102.79457	152.54239	73.158546	49.747814	0.40258399	0.59741598	0.91457617	0.085423812	0.27375713	0.40624288	204.84947	1.2219883	0.000000664	2.1722534	1.8005934	0.001770599	192.375
0	ON=C(C)CCc1oc2ccccc2c1c1oc(C)cc1	104.5	10	0.5	1	5	3.0929394	8.5088377	910	30	14	38	55.692623	1.4655952	17	7	0.175	15	40	1	8	0.2	24	0	12.089239	10.378315	6.9352441	5.6951408	1	283.327	21	0	17	0	0	0	1	3	0	0	23	14.819627	11.698306	10.185872	7.4375238	0	0.48250595	5.523562	110	1.6762851	1.589982	-1.589982	0.15510318	0.2892186	60.263264	27.800856	33.834076	0	10.324173	0	0	82.96138	36.764713	10.885262	0	0	11.166143	5.0075121	0.90502822	0.52609724	0.057968561	0.094971783	0.47390276	0.037003223	252.50955	146.785	16.173656	26.497828	132.22237	10.324173	1.591	-1.589	1.591	-1.589	0.15524827	0.28949025	0.90502822	0.52609724	0.057968561	0.094971783	0.47390276	0.037003223	252.50955	146.785	16.173656	26.497828	132.22237	10.324173	0.15524827	0.28949025	15.879017	7.0507812	3.5045972	11.260098	4.9061251	2.4032407	2.6306405	44.761482	22.416519	8.2105665	2	0	0	1	12	10.885262	0	0	0	189.70193	45.541142	16.965525	4.7838898	0	2.7567475	25.604103	0	10.897642	57.282959	0	121.90268	18.868406	66.652031	8.2711802	19.014692	19.399862	25.604103	10.897642	16.043571	143.59592	2.7567475	66.652031	58.869999	0.72599471	279.00739	390.26044	3.178	1.4717901	-155.03059	-1045.2882	5.7182498	-8.3475304	8.3475304	-0.34979999	28.143227	5.0539684	-3.5507443	17.906122	0.042585008	-4.5219398	0.080647051	1.7567285	0.13813898	3.3031743	21.456867	1.0628085	-155.49219	-1035.8962	-37.412258	-8.4470396	8.4470396	-0.44652	1.0409567	3469.1919	3.4992113	1.2172847	-143.80414	-1025.8071	-8.8108501	-8.47894	8.47894	-0.45906001	509.18036	317.58676	191.5936	452.7626	56.417767	505.28055	304.4422	125.99317	200.83833	0.62372154	0.37627843	0.88919884	0.11080115	0.99234098	0.59790647	318.60373	1.0008792	0.041958984	3.0529873	2.3607018	0.62537062	283.07812
0	Clc1ccc(OCC(=O)Nc2ccc3[nH0]c(sc3c2)SCCCCCC)c(Cl)c1	104.5	20	0.5	1	10	4.0089083	9.3660374	2869	39	15	51	90.947533	1.7832849	22	12	0.2264151	16	53	1	12	0.2264151	36	0	19.187729	12.706742	12.017901	6.5367279	0	469.457	29	0	21	2	0	0	2	2	0	2	31	20.639618	14.104083	14.046045	8.048008	0	0.3796615	5.9541965	144	1.3097864	1.9827237	-1.9827237	0.12685855	0.16836381	66.669319	64.452583	14.951293	28.379631	0	12.949531	0	97.092712	104.01551	19.760618	0	0	19.249496	2.6406472	0.9190079	0.56434405	0.050888218	0.08099211	0.43565595	0.030103894	395.32166	242.75899	21.890144	34.839676	187.40234	12.949531	1.985	-1.982	1.985	-1.982	0.12695214	0.16851665	0.9190079	0.56434405	0.050888218	0.08099211	0.43565595	0.030103894	395.32166	242.75899	21.890144	34.839676	187.40234	12.949531	0.12695214	0.16851665	23.658689	12.142772	7.5711999	22.674784	11.619569	7.2366347	9.0852137	65.593445	34.304554	12.630999	2	0	0	1	20	19.249496	0	0	5.6825762	339.24564	47.962582	0	7.1176	10.999887	40.055065	23.862217	38.159824	0	0	0	115.75024	75.473625	183.12071	12.57537	23.862217	27.785418	0	5.2434282	30.65864	181.33273	43.418606	175.12053	51.220001	0.83227134	430.16135	564.06726	7.3990002	4.3205585	-224.73184	-1537.5181	-26.787531	-8.2636099	8.2636099	-0.68230999	57.935848	15.672388	1.2773216	46.93644	0.002474437	-4.3955665	0.057577949	5.0620174	0.42043626	-9.7950459	45.659115	4.2815356	-226.44254	-1530.0468	-40.503941	-8.8712797	8.8712797	-0.91201001	1.1681094	23156.814	7.0233045	2.683387	-205.72121	-1504.1443	-19.443701	-8.6498203	8.6498203	-0.97724003	788.78564	449.27524	339.51041	741.84912	46.936543	891.81134	672.90961	109.76483	218.90173	0.56957835	0.43042162	0.94049519	0.059504811	1.1306131	0.85309565	471.85733	1.1217611	0.008378726	7.3226867	1.2506284	0.67028493	418.5
0	O=C(OC)CCC(C)C1CCC2C3C(O)C(O)C4CCCCC4(C)C3CCC21C	104.5	14	0.5	1	7	3.4574733	9.4251337	2096	60	0	71	86.058311	1.2120888	42	11	0.14864865	0	74	1	11	0.14864865	73	0	18.900793	17.189871	12.166847	10.833953	1	406.60699	29	0	25	0	0	0	0	4	0	0	32	20.974327	17.26722	13.736053	10.888647	0	0.38828552	6	164	1.5549654	2.1708121	-2.1708121	0.12065268	0.17916641	182.98749	31.136787	0	0	20.648346	14.708499	0	60.909191	73.64566	0	0	0	13.566921	18.038837	0.83889347	0.39976883	0.076040871	0.16110654	0.60023117	0.085065678	348.67911	166.16061	31.605757	66.962601	249.48111	35.356846	2.1760001	-2.1730001	2.1760001	-2.1730001	0.12040441	0.17901519	0.83889347	0.39976883	0.076040871	0.16110654	0.60023117	0.085065678	348.67911	166.16061	31.605757	66.962601	249.48111	35.356846	0.12040441	0.17901519	22.203125	8.1647997	3.4565377	21.5051	7.8988214	3.341047	5.8574119	75.213303	48.788692	11.433011	3	0	0	2	24	13.566921	0	0	0	312.13699	17.212255	27.133842	4.5662999	50.770454	7.7454643	47.799404	0	26.464777	35.383869	0	0	188.68405	99.978043	11.30276	34.862103	50.770454	26.464777	12.937299	0	188.68405	7.7454643	135.36191	66.760002	0.68002915	415.64172	597.92584	5.178	2.6642427	-219.61559	-2089.9299	-243.14819	-10.19735	10.19735	1.17171	130.59344	31.86237	-2.7016289	59.151932	0.010591033	-1.1340083	0.7155081	14.328886	1.7429299	24.524153	61.853561	2.6604724	-220.34982	-2056.2344	-158.33257	-10.70913	10.70913	0.94481999	0.5944711	7699.4878	4.3515453	3.1436174	-207.60455	-2072.1228	-226.20387	-10.33188	10.33188	1.04488	657.26019	521.88196	135.37825	553.112	104.14819	1135.6151	294.17694	386.50372	841.43823	0.79402643	0.2059736	0.84154195	0.15845808	1.7278014	0.44758064	443.75922	0.94213992	0.1361277	3.8529308	1.9135171	1.4215577	431.57812
0	Oc1ccccc1C(O)c1ccc(C)cc1	104.5	9	0.44444445	0.80000001	5	2.891026	7.6945806	441	23	12	30	38.60078	1.2866926	14	5	0.16129032	12	31	0	5	0.16129032	19	0	9.09058	8.1961527	5.2078733	4.7260675	0	214.26399	16	0	14	0	0	0	0	2	0	0	17	11.543606	9.5436058	7.6815405	6.5268402	0	0.56510133	5.0874629	80	1.8912673	1.2802675	-1.2802675	0.16975065	0.29872185	15.004698	46.846992	4.9049287	0	20.648346	0	0	33.211121	87.992867	0	0	0	0	15.535081	0.83857065	0.61005002	0.069308475	0.16142935	0.38995001	0.092120878	187.9606	136.73907	15.535081	36.183426	87.404968	20.648346	1.2819999	-1.279	1.2819999	-1.279	0.16926678	0.29867083	0.83857065	0.61005002	0.069308475	0.16142935	0.38995001	0.092120878	187.9606	136.73907	15.535081	36.183426	87.404968	20.648346	0.16926678	0.29867083	12.456747	5.5576558	3.0297265	9.0254297	3.931736	2.1050906	2.2178504	35.579102	15.304898	6.4389062	2	0	0	2	13	0	0	0	0	170.96054	8.458519	27.133842	2.87782	50.770454	0	0	0	9.5567245	0	0	141.14548	6.4686494	38.569443	6.34586	0	50.770454	0	21.268803	0	141.14548	0	33.326015	40.459999	0.69173962	224.14403	309.74661	3.2809999	1.6855367	-113.86672	-680.53101	-48.988811	-9.0089197	9.0089197	0.2753	43.312763	1.6362584	0.11883964	35.465656	0.018395843	-2.3307481	0.22013326	3.8307924	0.23793328	2.1415246	35.346817	1.4526007	-114.13719	-675.66046	-48.388142	-8.8522701	8.8522701	0.03531	0.32614568	1948.5383	3.0156426	1.7058045	-106.73965	-668.43536	-46.339931	-9.0717201	9.0717201	0.15823001	437.55865	266.40598	171.15268	365.20773	72.350914	341.53244	218.90428	95.253288	122.62817	0.60884631	0.39115369	0.83464867	0.16535135	0.78054094	0.50028557	252.1709	0.956469	0.16176152	2.9571648	1.4484152	1.1893594	224.01562
0	N#Cc1c2ccccc2[nH0](C)c1C	104.5	6	0.5	1	3	2.3080299	7.1322675	218	21	9	23	30.768896	1.3377781	10	3	0.125	10	24	0	3	0.125	13	1	7.7038283	6.809401	4.195384	3.0773504	0	170.215	13	0	11	0	0	0	2	0	0	0	14	9.4222851	7.8449349	6.2532187	4.3020949	0	0.64772749	4.8073549	68	2.1661856	0.76936483	-0.76936483	0.13197695	0.44953933	57.739098	25.969635	20.299505	0	0	0	0	31.002581	36.764713	0	17.742489	0	0	0	1	0.45119604	0	0	0.54880393	0	189.51802	85.509781	0	0	104.00824	0	0.76999998	-0.76999998	0.76999998	-0.76999998	0.13246754	0.44935066	1	0.45119604	0	0	0.54880393	0	189.51802	85.509781	0	0	104.00824	0	0.13246754	0.44935066	9.5510206	3.6300001	1.4268727	6.133719	2.2340765	0.84657359	1.054092	28.22793	13.57207	5.2974834	1	0	0	0	9	17.742489	0	0	0	151.25847	13.399102	0	2.7176039	0	1.8990928	0	47.661102	5.9423227	0	0	75.289841	0	66.223206	5.2652001	0	32.95845	0	22.544069	4.7171016	70.572739	0	66.223206	28.719999	0.68052822	189.51802	250.12187	2.5799999	5.1658959	-84.910919	-463.95996	82.182999	-8.5763397	8.5763397	-0.22316	22.909876	2.1960957	0.52786404	19.102619	0.0000157	-0.91838276	-0.09337265	2.046042	0.65452403	-0.34152421	18.574755	4.784143	-85.027016	-462.42401	65.374603	-8.6582098	8.6582098	-0.36065	0.45465013	1079.3416	2.5181439	5.6350284	-77.21138	-450.55466	65.863899	-8.6000299	8.6000299	-0.40184999	371.19577	233.46516	137.73061	371.19577	0	179.76817	106.05257	95.73455	73.715599	0.62895423	0.37104574	1	0	0.48429477	0.28570521	203.20001	0.91077334	0.025773924	2.32373	1.7792715	0.37305763	186.89062
0	Brc1cccc(NC(=O)c2[nH0]c(Cl)c([nH0]c2)C(C)(C)C)c1	104.5	11	0.45454547	0.83333331	6	3.3104913	8.4659386	996	31	12	36	64.155693	1.7821026	15	7	0.1891892	12	37	1	7	0.1891892	24	0	14.287281	9.3867512	7.5421128	4.3600426	0	368.66199	21	1	15	1	0	0	3	1	0	0	22	15.620955	10.499636	9.7698755	5.4965835	0	0.46827638	5.4594316	108	1.8361949	1.5102395	-1.5102395	0.18287623	0.21242607	47.340233	44.772396	6.6995511	17.62977	0	12.949531	0	36.764713	141.70473	0	0	5.6825762	19.249496	0.13689101	0.88580632	0.61135519	0.075298026	0.1141937	0.38864484	0.03889567	294.91141	203.53841	25.068964	38.018494	129.39148	12.949531	1.512	-1.512	1.512	-1.512	0.18253969	0.21230158	0.88580632	0.61135519	0.075298026	0.1141937	0.38864484	0.03889567	294.91141	203.53841	25.068964	38.018494	129.39148	12.949531	0.18253969	0.21230158	17.355371	7.0507812	4.7333822	15.611794	6.3071074	4.2160316	4.6888218	45.733894	22.366104	8.8408527	3	0	0	1	12	24.932074	0	0	5.6825762	247.21783	42.058941	0	4.5419002	0	56.840595	0	0	29.375711	0	0	93.913979	0	187.83752	8.8901196	23.862217	33.57106	0	5.513495	26.894382	87.787094	5.2587838	185.08078	54.880001	0.89863199	332.9299	410.24802	3.8405299	3.5627639	-164.53131	-1024.6394	36.258968	-9.1259098	9.1259098	-1.27692	71.671585	10.85549	3.810914	51.385361	0.000169339	-1.9128954	1.9742857	5.9096255	0.85193169	1.5466535	47.574448	3.3529835	-163.69148	-1017.1945	32.051998	-9.0536003	9.0536003	-1.51882	0.5112831	8315.3965	4.7492747	3.3698502	-149.97438	-1003.6971	16.41988	-9.0247498	9.0247498	-1.36525	564.89014	276.99011	287.90005	512.85706	52.033089	418.80905	435.30487	10.909926	16.495808	0.49034333	0.50965667	0.90788811	0.092111871	0.74139911	0.77060091	335.60504	1.1605119	0.030618511	4.3799143	1.4250687	0.76640373	317.67188
0	O=C(OC(C)c1cccc(c1)C(OC(=O)Nc1ccccc1)C)Nc1ccccc1.c1ccccc1	104.5	18	0.83333331	5	3	3.8957655	9.522315	2980	44	24	66	94.516579	1.4320693	30	12	0.17647059	24	68	2	12	0.17647059	42	0	20.3347	17.701706	11.662686	9.3747854	0	482.57999	36	0	30	0	0	0	2	4	0	0	38	25.589365	20.760939	17.508039	13.087354	0	0.32203031	6.2479277	172	0.0000000245	2.8744309	-2.8744309	0.12719154	0.10507283	38.991417	103.64835	0	17.238026	0	0	38.399021	90.932053	196.07846	0	0	27.133842	5.0075121	0.27378201	0.86321455	0.61700624	0.06261345	0.13678543	0.38299376	0.07417199	446.88831	319.42566	32.415134	70.814156	198.27681	38.399021	2.8800001	-2.875	2.8800001	-2.875	0.12708333	0.10504348	0.86321455	0.61700624	0.06261345	0.13678543	0.38299376	0.07417199	446.88831	319.42566	32.415134	70.814156	198.27681	38.399021	0.12708333	0.10504348	30.540167	17.560764	12.164541	21.87257	12.447898	8.5606508	7.5629869	78.211792	39.864208	14.421865	2	0	0	2	26	27.133842	0	0	11.365152	396.32092	56.805637	0	8.1836004	0	50.654774	21.999775	0	6.37115	0	0	352.86368	12.937299	119.88995	14.30274	69.724205	0	0	19.308449	41.534996	352.86368	14.633273	66.652031	76.660004	0.69886726	517.70245	690.5174	7.5650001	2.354651	-257.94281	-2048.2966	-58.004471	-8.8838396	8.8838396	-0.00203	82.54818	12.46494	-10.704063	62.460876	0.007641007	-0.42567208	0.38538554	7.0510445	4.7672496	0.17829393	73.16494	1.7820407	-258.49942	-2030.8802	-48.618912	-8.84484	8.84484	-0.17964999	0.14564127	26404.037	7.3969131	2.3568006	-239.14439	-2016.3538	-66.848839	-8.8255501	8.8255501	-0.09663	914.88208	535.24982	379.63223	848.44287	66.439186	1541.5195	1091.4426	155.61761	450.07687	0.5850479	0.4149521	0.92737949	0.072620489	1.684938	1.1929872	564.74506	0.97685164	0.029524852	7.4651752	1.4499187	1.2827259	494.01562
0	O=C1OC(C)(Cc2ccccc12)C(=O)C	104.6	7	0.42857143	0.75	4	2.5574682	7.5415974	330	25	6	27	37.587975	1.3921472	12	3	0.10714286	6	28	2	3	0.10714286	20	0	8.7412529	7.5165076	4.8509536	4.0344572	1	204.22499	15	0	12	0	0	0	0	3	0	0	16	11.052042	8.3449354	7.0274925	5.1109905	0	0.59002918	5	80	2.1239467	1.1421219	-1.1421219	0.25827345	0.26011866	45.03294	17.061544	0	8.458519	0	14.708499	0	51.958797	36.764713	0	0	0	29.637598	0	0.78221428	0.58127683	0.14555161	0.21778572	0.41872317	0.072234116	159.27652	118.36111	29.637598	44.346096	85.261505	14.708499	1.1440001	-1.142	1.1440001	-1.142	0.25786713	0.26007006	0.78221428	0.58127683	0.14555161	0.21778572	0.41872317	0.072234116	159.27652	118.36111	29.637598	44.346096	85.261505	14.708499	0.25786713	0.26007006	11.484375	4.1076388	2.0978148	8.4733639	2.9583471	1.4811021	1.6711434	31.527515	16.950483	5.6323328	2	0	0	0	10	27.133842	0	0	0	142.27646	25.670774	0	1.74717	0	13.433075	34.862103	0	30.233366	18.868406	0	70.572739	0	66.652031	5.4647498	58.724319	0	0	6.37115	0	89.441139	13.433075	66.652031	43.369999	0.74380487	203.6226	274.56796	1.962	6.6295652	-115.45691	-670.19537	-89.395287	-10.01299	10.01299	-0.54256999	44.914448	9.5047426	1.3042185	29.446007	0.054366149	-2.7420475	0.55176216	3.0437598	0.14566332	2.3138115	28.141788	6.1909661	-115.78354	-665.16534	-86.84565	-9.9326	9.9326	-0.71500999	1.1755924	1299.5588	2.5225718	6.2115765	-107.87994	-657.48077	-99.780937	-10.10047	10.10047	-0.62589997	390.19504	217.83656	172.35847	310.53482	79.660217	249.20503	196.83337	45.478088	52.371651	0.55827612	0.44172391	0.79584509	0.20415488	0.63866788	0.50444871	220.05978	1.0277896	0.22004552	2.3369448	1.4286832	1.0962377	198.70312
0	O=C1Cc2c1c(OC)ccc2OC	105	7	0.42857143	0.75	4	2.4850113	7.1105638	232	19	6	23	32.848476	1.4281946	10	4	0.16666667	6	24	1	4	0.16666667	17	0	7.5865521	6.3618073	4.0466595	2.6177905	0	178.187	13	0	10	0	0	0	0	3	0	0	14	9.4222851	7.0080719	6.2743869	3.4663265	0	0.64772749	4.8073549	68	2.0471382	1.0439037	-1.0439037	0.16319208	0.33298847	69.435936	53.248665	0	8.458519	0	0	0	24.509808	0	0	0	0	13.566921	5.0075121	0.8933897	0.24728745	0.10661031	0.10661031	0.75271255	0	155.65294	43.08424	18.574432	18.574432	131.14313	0	1.043	-1.045	1.043	-1.045	0.16299137	0.33301434	0.8933897	0.24728745	0.10661031	0.10661031	0.75271255	0	155.65294	43.08424	18.574432	18.574432	131.14313	0	0.16299137	0.33301434	9.5510206	3.6300001	1.4268727	7.2521281	2.6864948	1.0331333	1.4986773	26.673929	15.72207	4.8321223	1	0	0	0	7	13.566921	0	0	0	123.15942	30.38307	0	1.44257	21.999775	5.6876111	0	0	30.233366	89.636139	0	35.286369	0	10.486856	4.75805	23.862217	21.999775	0	16.858006	0	54.154774	5.6876111	70.767738	35.529999	0.75762296	174.22737	235.19218	1.447	5.2175064	-103.05384	-519.44629	-37.312149	-8.9115496	8.9115496	-0.39271	55.266506	31.209803	-0.10013032	23.802767	0.0000112	-5.0329571	-2.4261851	2.9801044	0.013563957	-0.29999298	23.902897	4.8794575	-103.41942	-517.88147	-64.454102	-8.7946301	8.7946301	-0.49265999	1.0480644	1215.4082	2.6116986	4.572608	-96.171219	-509.6384	-52.173649	-8.9466295	8.9466295	-0.42059001	376.44403	298.64731	77.796722	325.30045	51.14357	311.48914	81.297577	220.85057	230.19156	0.79333788	0.20666213	0.86414033	0.1358597	0.82745141	0.21596193	200.07094	1.0202154	0.03348092	2.5132425	1.7839993	0.45986786	174.65625
0	O=C1Oc2cc(C)cc(C)c2C1	105	6	0.5	1	3	2.2952194	6.8822718	178	16	6	22	29.668934	1.3485879	10	2	0.086956523	6	23	1	2	0.086956523	16	0	7.1783037	6.3618073	3.9741797	3.3618073	1	162.188	12	0	10	0	0	0	0	2	0	0	13	8.7151785	7.0080719	5.6647038	4.2708569	0	0.68129086	4.7004399	64	2.0800788	0.79987288	-0.79987288	0.33951586	0.34651822	34.123089	25.690605	0	0	0	14.708499	0	56.375877	12.254904	0	0	0	16.070677	0	0.80669218	0.53196532	0.10093147	0.19330782	0.46803468	0.092376344	128.44447	84.701462	16.070677	30.779177	74.522194	14.708499	0.80199999	-0.79900002	0.80199999	-0.79900002	0.33915213	0.34668335	0.80669218	0.53196532	0.10093147	0.19330782	0.46803468	0.092376344	128.44447	84.701462	16.070677	30.779177	74.522194	14.708499	0.33915213	0.34668335	8.5917158	3.0470915	1.5625	6.3585672	2.1864231	1.094038	1.1585431	25.871929	13.80607	4.6285863	1	0	0	0	8	13.566921	0	0	0	112.868	25.670774	0	1.76491	10.999887	7.7454643	23.862217	0	9.5567245	18.868406	0	35.286369	0	71.895454	4.5254998	23.862217	10.999887	0	14.800153	0	54.154774	7.7454643	66.652031	26.299999	0.7223419	159.22365	224.53079	2.2869999	4.5442715	-89.270172	-449.64688	-56.281979	-9.3931799	9.3931799	-0.1197	25.225155	9.8350334	-1.7709521	15.333561	0.000270822	-2.6528621	0.048337772	2.3007221	0.30404654	-2.2927699	17.104513	4.0586052	-89.532379	-448.33005	-69.241638	-9.3541498	9.3541498	-0.46649	0.79884118	1001.8093	2.4853251	4.130446	-83.545227	-441.15912	-69.744431	-9.4484501	9.4484501	-0.16	354.13754	212.6667	141.47084	280.07706	74.060493	170.55869	113.0352	71.195854	57.523491	0.60052007	0.39947993	0.79087085	0.20912917	0.48161709	0.31918448	181.34293	0.99083924	0.04318995	2.2562954	1.6898016	0.46890765	163.6875
0	O=C1C(=CC(C=C2C(=O)C3(C)CCC2C3(C)C)(CC(=O)OCC)C(=O)OCC)C2CCC1(C)C2(C)C	105	10	0.5	1	5	3.2498231	10.125072	3436	73	0	78	101.06755	1.2957377	42	17	0.20987654	0	81	6	19	0.2345679	75	0	23.208639	20.759148	13.50642	11.704325	1	498.65997	36	0	30	0	0	0	0	6	0	0	39	26.896976	21.482763	16.625828	12.499931	0	0.3281796	6.2854023	208	1.7321537	2.4962189	-2.4962189	0.11077508	0.12636425	153.55389	64.196213	0	16.917038	0	29.416998	0	76.71769	136.99588	0	0	0	54.267685	5.0075121	0.83486003	0.50828993	0.11036713	0.16513996	0.49171007	0.05477282	448.38071	272.98877	59.275196	88.692192	264.08414	29.416998	2.5020001	-2.497	2.5020001	-2.497	0.11071143	0.12615138	0.83486003	0.50828993	0.11036713	0.16513996	0.49171007	0.05477282	448.38071	272.98877	59.275196	88.692192	264.08414	29.416998	0.11071143	0.12615138	28.994083	9.5763311	4.0544162	24.961935	8.2077408	3.4640992	5.6911416	85.61731	53.578693	13.747901	4	0	0	0	26	54.267685	0	0	0	398.87817	51.341549	0	5.3923001	0	26.86615	117.44864	41.852516	8.8215923	6.37115	0	35.286369	94.342026	266.60812	13.572	117.44864	0	8.8215923	6.37115	0	129.6284	68.718666	266.60812	86.739998	0.70689625	537.07288	705.42175	4.52	7.9170661	-274.83643	-2812.2942	-126.24229	-9.8500204	9.8500204	-0.40865001	657.42157	450.12787	-1.6375802	108.04778	0.82243836	-7.9862247	-10.113462	91.773949	0.88756788	19.186758	109.20061	0							1.5774956	8613.3955	4.1560898	6.8973365	-258.49179	-2809.7222	-144.09158	-8.9625397	8.9625397	-0.4964	745.86627	541.41125	204.45502	699.41132	46.454964	1354.6111	510.52417	336.95627	844.08685	0.72588247	0.27411753	0.93771678	0.062283233	1.8161579	0.68447143	560.09796	0.97929484	0.20798178	3.844676	2.2250161	1.7533653	509.20312
0	O=C1C(=CNc2ccc(cc2)C(=O)OCC)C2CCC1(C)C2(C)C	105	13	0.46153846	0.85714287	7	3.5128465	8.8313122	1471	42	6	49	67.830925	1.3843046	25	9	0.17647059	6	51	3	10	0.19607843	42	0	14.810166	13.085422	8.5960236	7.156301	0	327.42398	24	0	20	0	0	0	1	3	0	0	26	17.53517	14.120955	11.308698	8.3375006	0	0.43739632	5.7004399	132	1.484834	1.6332988	-1.6332988	0.17988278	0.19084513	83.628189	44.808994	8.6190128	8.458519	0	14.708499	0	101.91583	56.243034	0	0	0	27.270733	2.503756	0.87223279	0.53979552	0.085520394	0.12776719	0.46020448	0.042246792	303.67358	187.93335	29.774488	44.482986	160.22322	14.708499	1.637	-1.6339999	1.637	-1.6339999	0.17959683	0.19094247	0.87223279	0.53979552	0.085520394	0.12776719	0.46020448	0.042246792	303.67358	187.93335	29.774488	44.482986	160.22322	14.708499	0.17959683	0.19094247	18.781065	6.9575	3.1283472	15.091333	5.5339704	2.4700809	3.4797912	55.375824	31.822174	9.3925781	2	0	0	1	17	27.133842	0	0	5.6825762	261.46835	32.370327	0	4.1842999	0	31.443827	34.862103	20.926258	31.458588	3.185575	0	87.787094	37.736813	136.06081	9.3723202	58.724319	0	4.4107962	6.37115	20.767498	125.5239	34.359333	133.30406	55.400002	0.70188749	348.15659	466.49072	3.1570001	9.3307161	-176.47873	-1281.5938	-10.02587	-6.4777799	6.4777799	-2.52074	317.06296	187.69434	-0.10002867	80.62616	0.29120463	-1.998291	-2.0830202	43.043343	0.33194885	7.5036888	80.723633	6.7657909	-176.95384	-1269.0476	11.91455	-6.6621699	6.6621699	-2.9441099	0.79220366	7319.293	4.7280202	8.7780409	-164.56342	-1263.2654	-12.02541	-6.56321	6.56321	-2.7563701	607.48053	399.16129	208.31923	541.60968	65.870872	653.42706	340.39362	190.84207	313.03342	0.65707672	0.34292331	0.89156711	0.1084329	1.0756346	0.56033665	365.30145	0.98242551	0.066275001	4.8516607	1.3972137	1.2490082	333.28125
0	O=C(OC)c1cc2ccccc2c(O)c1C(=O)OC	105	8	0.375	0.60000002	5	2.7783473	8.2475834	636	33	10	31	45.647926	1.4725138	12	7	0.21875	11	32	2	7	0.21875	19	0	10.466958	8.3867512	5.5113006	3.6547005	0	260.245	19	0	14	0	0	0	0	5	0	0	20	13.991199	9.5769854	9.0957537	5.1329932	0	0.5023343	5.321928	96	2.2084367	1.7887765	-1.7887765	0.1659441	0.2003736	52.203854	59.794846	0	0	10.324173	29.416998	0	14.463444	49.019615	0	0	0	27.133842	12.775052	0.68780822	0.40524915	0.1564246	0.31219181	0.59475088	0.1557672	175.48177	103.39195	39.908894	79.650063	151.73987	39.741173	1.788	-1.789	1.788	-1.789	0.16610739	0.20011179	0.68780822	0.40524915	0.1564246	0.31219181	0.59475088	0.1557672	175.48177	103.39195	39.908894	79.650063	151.73987	39.741173	0.16610739	0.20011179	15.39	6.6352043	3.0295858	11.081227	4.6823483	2.1044319	2.7308509	36.651516	18.866484	6.8778195	3	0	0	1	11	27.133842	0	0	0	159.1935	42.88303	13.566921	2.1185999	25.385227	15.490929	21.999775	0	54.095581	70.767738	0	93.361847	0	5.2434282	6.8291798	69.724205	25.385227	0	11.614578	5.1459289	88.215919	15.490929	70.767738	72.830002	0.78669852	255.13182	330.80652	2.733	4.799613	-154.34595	-931.86591	-158.2997	-9.0445004	9.0445004	-0.95682001	65.146805	7.1902075	-1.2457293	39.425159	0.071470439	-3.176136	0.43611419	3.8392086	0.3416492	14.184647	40.670891	4.7523551	-154.81471	-925.24768	-164.28603	-8.9503899	8.9503899	-0.99243999	0.49161729	2511.3489	3.1064353	4.5713091	-143.60254	-915.55969	-160.98833	-9.0873003	9.0873003	-0.99394	470.70288	312.69409	158.00877	374.63229	96.070572	559.09705	282.6777	154.68532	276.41934	0.66431314	0.33568689	0.79589975	0.20410024	1.1877918	0.60054386	269.06207	1.1074991	0.039788052	2.9105089	2.2302923	0.58055753	234.98438
0	ClC1N2Oc3ccc[nH0]c3C2=C(C(=O)OCC)C(Cl)C1Cl	105	9	0.44444445	0.80000001	5	2.851223	8.5395699	807	39	6	32	62.330761	1.9478363	11	4	0.11764706	6	34	2	4	0.11764706	26	0	13.19206	7.6712084	7.6289845	3.6177905	1	349.60098	21	0	13	3	0	0	2	3	0	0	23	15.1459	8.4472294	10.05775	4.4486885	0	0.48250595	5.523562	114	1.8971704	1.6439488	-1.6439488	0.17817454	0.18970689	29.542074	59.914783	20.615238	0	0	14.708499	0	43.257484	0	88.745842	0	0	25.151855	2.503756	0.85106111	0.56131065	0.097228438	0.14893891	0.43868935	0.05171046	242.07542	159.65894	27.655613	42.364113	124.78059	14.708499	1.641	-1.643	1.641	-1.643	0.17854966	0.18989652	0.85106111	0.56131065	0.097228438	0.14893891	0.43868935	0.05171046	242.07542	159.65894	27.655613	42.364113	124.78059	14.708499	0.17854966	0.18989652	15.879017	6.2456746	2.592	15.850079	6.2337036	2.5868449	4.7049851	41.360722	20.055277	8.0283327	2	0	0	0	12	19.249496	0	0	0	212.38805	44.972237	0	2.7585001	11.218763	30.26964	48.61076	20.926258	2.7567475	3.185575	0	55.257473	0	156.01538	7.9180002	34.862103	33.742939	0	24.934406	2.7567475	52.500725	28.671722	150.77194	51.66	0.94826043	284.43954	368.67615	2.3870001	4.5307226	-186.85289	-1179.0282	-17.47913	-9.3990297	9.3990297	-1.25157	58.722603	26.688482	-0.63169611	26.485239	0.11074221	-4.2146931	-0.10925217	3.21538	0.71066642	2.3320107	27.116936	6.2912931	-184.73965	-1165.4946	-37.62212	-9.4848099	9.4848099	-1.50747	0.85583711	3685.8323	3.2469938	4.2357864	-167.51178	-1149.8601	-41.083019	-9.3426504	9.3426504	-1.25113	498.27316	244.69827	253.57489	455.25623	43.016933	401.54987	416.62354	8.8766184	15.073681	0.49109262	0.50890738	0.91366798	0.086332031	0.80588299	0.83613485	308.15549	1.2709875	0.094239898	2.5310318	2.2930019	0.77698922	275.0625
0	O=C(Nc1ccc(C)cc1)CC(C)c1ccc(C)cc1	105	13	0.46153846	0.85714287	7	3.4118013	8.3086176	937	26	12	41	52.362316	1.2771297	21	8	0.19047619	12	42	1	8	0.19047619	29	0	12.311507	11.403259	6.9746857	6.2705617	0	267.37198	20	0	18	0	0	0	1	1	0	0	21	14.53517	12.828063	9.5417137	8.1478672	0	0.48464775	5.3923173	98	1.6726017	1.314557	-1.314557	0.17176957	0.24808556	66.585495	34.123089	0	8.6190128	12.949531	0	0	64.213699	96.694183	0	0	0	13.566921	0.13689101	0.9102245	0.58813834	0.04615806	0.089775503	0.41186169	0.043617442	270.23547	174.61169	13.703812	26.653343	122.27713	12.949531	1.319	-1.3150001	1.319	-1.3150001	0.17134193	0.24790874	0.9102245	0.58813834	0.04615806	0.089775503	0.41186169	0.043617442	270.23547	174.61169	13.703812	26.653343	122.27713	12.949531	0.17134193	0.24790874	16.371881	7.8520408	5.3789062	12.084268	5.695106	3.8515272	3.4410594	47.584652	24.575348	8.3966656	1	0	0	1	16	13.566921	0	0	5.6825762	239.33595	19.649082	0	4.43574	0	23.269535	23.862217	0	9.5567245	0	4.4107962	141.14548	18.868406	102.73479	8.4019699	23.862217	0	0	13.967521	20.767498	160.01389	5.2587838	99.978043	29.1	0.65550852	296.88882	407.88483	4.0009999	3.1078749	-135.35533	-906.10535	-12.54474	-8.5753002	8.5753002	0.30871999	51.994987	4.9642282	-2.8453352	41.25206	0.038492769	-1.9752868	0.42895132	4.5082541	0.13503838	0.80299842	44.097397	2.8985765	-135.6369	-898.94135	-1.76213	-8.6317301	8.6317301	-0.026690001	0.49139795	5321.103	4.4611092	2.9933074	-126.30682	-889.9046	-12.08476	-8.5657997	8.5657997	0.18199	566.03577	352.14789	213.88791	539.24017	26.795631	464.48306	281.2626	138.25996	183.22044	0.62213004	0.37786993	0.95266092	0.047339112	0.82058954	0.49689898	330.35681	0.91585356	0.046860814	4.661983	1.3396616	1.0091962	291.9375
0	O=C(Nc1ccc(C)cc1)C(C)c1ccc(C)cc1	105	12	0.5	1	6	3.2778833	8.1690416	778	26	12	38	49.223755	1.295362	19	7	0.17948718	12	39	1	7	0.17948718	26	0	11.604401	10.696153	6.5015593	5.7974348	0	253.345	19	0	17	0	0	0	1	1	0	0	20	13.828063	12.120955	9.0585508	7.6647038	0	0.5023343	5.321928	94	1.7474108	1.2856488	-1.2856488	0.18075682	0.25329465	49.353413	34.123089	0	8.6190128	12.949531	0	0	82.96138	77.946503	0	0	0	13.566921	0.13689101	0.90469265	0.62437862	0.04900226	0.09530735	0.37562135	0.04630509	253.0034	174.61169	13.703812	26.653343	105.04504	12.949531	1.2869999	-1.288	1.2869999	-1.288	0.18026417	0.25310558	0.90469265	0.62437862	0.04900226	0.09530735	0.37562135	0.04630509	253.0034	174.61169	13.703812	26.653343	105.04504	12.949531	0.18026417	0.25310558	15.39	7.1358023	4.5	11.162408	5.074903	3.1513917	2.9814808	44.491066	22.388933	7.9339638	1	0	0	1	15	13.566921	0	0	5.6825762	223.52747	19.649082	0	4.04564	0	23.269535	23.862217	0	9.5567245	0	4.4107962	141.14548	0	102.73479	7.9402699	23.862217	0	0	13.967521	20.767498	141.14548	5.2587838	99.978043	29.1	0.66068918	279.65674	383.45566	3.9130001	3.3273911	-128.59882	-857.40948	-6.2850699	-8.5245399	8.5245399	0.11243	51.529594	4.4389129	-1.7498446	39.978428	0.033159409	-1.6195365	0.45302603	4.3009219	0.16603257	2.3251467	41.728271	3.0626702	-128.85632	-851.63043	1.0604	-8.61343	8.61343	-0.19233	0.4895761	3472.3091	3.7021415	3.2029843	-119.82275	-841.79114	-12.48146	-8.5170603	8.5170603	-0.00487	532.10956	326.01605	206.09352	508.1698	23.939772	419.58264	265.44846	119.92252	154.13419	0.61268592	0.38731408	0.9550097	0.044990305	0.78852677	0.49886051	309.94391	0.93539172	0.096804343	3.6546121	1.86058	1.137074	270.84375
0	O=C(NCc1ccccc1)c1ccccc1	105	10	0.5	1	5	3.0992393	7.6620827	496	19	12	29	39.472763	1.3611298	13	4	0.13333334	12	30	1	4	0.13333334	17	0	8.8888578	7.9806094	5.2325983	4.4249206	0	211.26399	16	0	14	0	0	0	1	1	0	0	17	11.217332	9.5102253	7.8601732	6.3745747	0	0.56510133	5.0874629	76	1.6450418	1.2249407	-1.2249407	0.20596355	0.28410023	15.400865	51.184631	0	8.6190128	0	12.949531	0	26.718348	98.03923	0	0	0	13.566921	0.13689101	0.88238513	0.6109972	0.060471661	0.11761487	0.3890028	0.0571432	199.96208	138.4614	13.703812	26.653343	88.154037	12.949531	1.228	-1.224	1.228	-1.224	0.20521173	0.28431374	0.88238513	0.6109972	0.060471661	0.11761487	0.3890028	0.0571432	199.96208	138.4614	13.703812	26.653343	88.154037	12.949531	0.20521173	0.28431374	12.456747	6.6666665	4.0767999	8.4477739	4.3913107	2.626894	2.3185499	35.210308	15.829691	6.6069331	1	0	0	1	13	13.566921	0	0	5.6825762	182.80153	12.949531	0	2.8829999	18.01075	5.2587838	0	0	30.233366	0	0	176.43184	0	18.439579	6.42592	23.862217	0	18.01075	6.37115	0	194.87141	5.2587838	0	29.1	0.68112737	226.61543	310.16812	2.993	3.3470545	-108.32584	-633.77209	14.3462	-9.5576801	9.5576801	-0.11691	40.255604	2.104234	0.10799931	33.315617	0.095059022	-2.3195765	0.42348802	2.7260437	0.30000636	1.5911622	33.207615	3.2200003	-108.50448	-628.06268	14.91265	-9.3816996	9.3816996	-0.25918001	0.44597206	2313.7886	3.3093987	3.1950085	-100.35314	-619.97504	12.06972	-9.4996004	9.4996004	-0.22585	450.80026	257.86868	192.93159	423.09525	27.705034	316.66275	236.14827	64.93708	80.514465	0.57202423	0.42797577	0.93854254	0.061457448	0.70244575	0.52384233	251.83907	0.96674502	0.11255728	3.2253177	1.4240842	1.0820799	218.53125
0	O=C(Oc1ccc2ccccc2c1)c1ccccc1	105	11	0.45454547	0.83333331	6	3.2064679	8.1723423	752	27	16	31	39.073666	1.2604408	12	3	0.090909094	17	33	1	3	0.090909094	15	0	10.244699	9.4282036	6.0884399	5.4760675	0	248.28099	19	0	17	0	0	0	0	2	0	0	21	13.07914	11.372033	9.3264999	7.932653	0	0.51875818	5.3923173	98	1.4752015	1.1830899	-1.1830899	0.2525323	0.23153824	2.2085397	59.64315	0	0	0	14.708499	0	53.436695	98.03923	0	0	0	16.070677	0	0.87391102	0.68636602	0.065834619	0.12608898	0.31363401	0.060254361	213.32762	167.5466	16.070677	30.779177	76.560188	14.708499	1.184	-1.183	1.184	-1.183	0.25253379	0.23161454	0.87391102	0.68636602	0.065834619	0.12608898	0.31363401	0.060254361	213.32762	167.5466	16.070677	30.779177	76.560188	14.708499	0.25253379	0.23161454	13.959184	6.6352043	3.5555556	9.1950579	4.2585301	2.235786	2.0609174	39.525517	15.992484	7.5799084	1	0	0	0	15	13.566921	0	0	0	196.32756	25.670774	0	4.059	10.999887	7.7454643	0	0	27.047791	0	0	216.86414	0	5.2434282	7.5348501	23.862217	10.999887	0	8.4290028	5.1459289	211.71822	7.7454643	0	26.299999	0.70508248	244.1068	352.13043	4.7600002	1.7252402	-129.27011	-788.51581	0.72016001	-8.7597303	8.7597303	-0.41826999	64.613701	6.7716517	-0.35404381	47.204655	0.038842529	-1.1230071	0.50760245	4.5417366	0.051065329	5.5492115	47.558701	1.7069534	-129.46793	-782.82355	-5.3613801	-8.6253204	8.6253204	-0.48471001	0.16491124	3511.7932	3.7609081	1.7312337	-120.76225	-773.66077	-2.86129	-8.8633699	8.8633699	-0.50800002	494.14621	249.97423	244.17198	461.66467	32.481525	295.96948	288.85547	5.8022342	7.114017	0.505871	0.49412903	0.9342674	0.065732621	0.59895122	0.58455467	273.27707	1.0008808	0.057907995	3.9783664	1.2530657	0.95735729	248.0625
0	S(c1ccccc1N)C(=O)c1ccccc1	105	9	0.44444445	0.80000001	5	2.9454653	7.6875153	460	21	12	27	42.2225	1.5637963	11	4	0.14285715	12	28	1	4	0.14285715	15	0	9.406496	7.1961522	5.7055779	3.9880338	0	229.30299	16	0	13	0	0	0	1	1	0	1	17	11.380469	8.6733618	7.7708569	5.7996597	0	0.56510133	5.0874629	78	1.7932996	1.1211548	-1.1211548	0.20002782	0.26879632	13.092692	38.388474	17.238026	0	10.434581	0	0	44.270424	85.784325	0	0	0	13.566921	6.6511192	0.86639464	0.654993	0.088124231	0.13360538	0.345007	0.045481138	198.77394	150.2728	20.21804	30.652622	79.15377	10.434581	1.1210001	-1.119	1.1210001	-1.119	0.19982159	0.26899016	0.86639464	0.654993	0.088124231	0.13360538	0.345007	0.045481138	198.77394	150.2728	20.21804	30.652622	79.15377	10.434581	0.19982159	0.26899016	12.456747	6.0743804	3.495199	9.4247961	4.5025978	2.5510538	2.6522541	35.016724	14.603277	6.8407359	1	0	0	1	12	13.566921	0	0	17.742489	168.43021	17.134132	0	2.9733	32.897186	4.0527701	0	0	27.047791	1.5507339	0	158.78867	0	34.976288	6.7484899	23.862217	0	1.5507339	3.185575	2.7567475	191.68585	4.0527701	32.21954	43.09	0.74811894	229.42656	306.50607	3.4630001	1.7759961	-110.00243	-630.40295	23.811581	-8.5707703	8.5707703	-0.42739001	57.404179	6.8774304	0.81475836	36.273781	0.009396447	-1.720179	0.71491599	3.074573	0.22349945	10.45408	35.459023	2.0058005	-111.64651	-629.16321	19.31414	-8.85392	8.85392	-0.45565	0.28341463	2440.4192	3.262326	1.5694078	-101.92616	-610.9704	30.016159	-8.7016201	8.7016201	-0.65836	446.26193	240.64824	205.61371	408.21249	38.049461	269.76669	230.08173	35.034538	39.684948	0.53925335	0.46074668	0.9147374	0.085262619	0.60450298	0.51557553	248.87341	1.0274726	0.088326514	3.5216486	1.2780308	1.0466261	223.17188
0	O=C(N1CC(C=C1c1ccccc1)c1ccccc1)C	105	10	0.5	1	5	3.0553234	8.3636265	794	29	12	37	48.204258	1.3028177	17	4	0.1025641	12	39	2	4	0.1025641	25	0	11.490772	10.63531	6.8578644	5.8902993	0	263.34	20	0	18	0	0	0	1	1	0	0	22	13.949383	12.372033	9.7540197	8.1017551	0	0.49991596	5.4594316	104	1.6527746	1.265286	-1.265286	0.17761853	0.24596897	55.701099	55.45002	0	0	12.949531	0	0	4.4170794	134.80394	0	0	0	13.566921	0	0.90423423	0.55180293	0.04899776	0.095765777	0.44819704	0.046768021	250.37213	152.78795	13.566921	26.516451	124.10065	12.949531	1.2640001	-1.266	1.2640001	-1.266	0.17800634	0.24565561	0.90423423	0.55180293	0.04899776	0.095765777	0.44819704	0.046768021	250.37213	152.78795	13.566921	26.516451	124.10065	12.949531	0.17800634	0.24565561	14.917356	6.8400002	3.4425001	10.526089	4.729671	2.345222	2.4892468	44.91748	21.522518	8.1763468	1	0	0	0	16	13.566921	0	0	0	230.22702	19.649082	0	3.6733999	0	8.3830976	23.862217	18.439579	6.37115	0	4.4107962	196.83177	0	33.326015	8.0988998	23.862217	3.1243138	0	10.781946	2.7567475	194.07503	23.698362	33.326015	20.309999	0.67574567	276.88858	389.70282	3.6700001	2.9757698	-132.87819	-914.44836	45.135811	-8.7377195	8.7377195	0.29391	64.149284	12.854459	-0.92700458	36.914516	0.013347719	-2.1153259	-0.31171229	4.4057221	0.17364176	10.272953	37.841522	2.4933143	-133.11382	-908.37036	33.322708	-8.8523197	8.8523197	0.1314	0.59521842	3131.0671	3.4481628	2.8901746	-123.56456	-896.46295	26.412189	-8.6825399	8.6825399	0.16362	515.82678	332.9899	182.83693	486.52454	29.302282	420.89923	231.47154	150.15295	189.42767	0.6455459	0.3544541	0.94319355	0.056806434	0.81597	0.44873887	304.78949	0.94292045	0.17382914	3.110358	1.8202081	1.296796	279.28125
0	O=C1OCC23CCCC1(C)C3CC(OC)C13C(=O)C(C)C(CC(OC(=O)C)C21)C3O	105.2	9	0.44444445	0.80000001	5	2.9237347	9.6072426	1848	75	0	62	85.466759	1.3784962	32	8	0.12121212	0	66	3	8	0.12121212	63	0	18.180796	15.284093	11.238877	8.7917299	1	420.50198	30	0	23	0	0	0	0	7	0	0	34	21.637465	15.516144	14.14059	8.9910879	0	0.38632196	6.0874629	182	1.7183424	2.5204153	-2.5204153	0.10649666	0.15490377	141.84921	63.789169	8.458519	0	10.324173	29.416998	0	34.805252	46.196667	0	0	0	40.700764	15.278809	0.75507689	0.35049805	0.14323635	0.24492311	0.64950198	0.10168675	295.09882	136.98149	55.979572	95.720741	253.83807	39.741173	2.5209999	-2.5179999	2.5209999	-2.5179999	0.10630702	0.15488483	0.75507689	0.35049805	0.14323635	0.24492311	0.64950198	0.10168675	295.09882	136.98149	55.979572	95.720741	253.83807	39.741173	0.10630702	0.15488483	21.82526	6.9978456	2.5009451	19.876862	6.3517761	2.2646623	4.2084455	67.431374	43.604626	10.688528	5	0	0	1	20	43.204517	0	0	0	259.19443	42.88303	13.566921	1.8886	25.385227	21.178539	123.99226	20.926258	17.643185	35.383869	0	0	94.342026	99.978043	10.40158	104.58631	25.385227	17.643185	19.405949	0	94.342026	42.104797	135.36191	99.129997	0.76409113	390.81955	550.32959	1.127	7.3645597	-243.93953	-2276.3586	-194.43916	-6.5459399	6.5459399	-2.1570799	288.60605	136.05534	0.32895774	85.69162	0.28515673	-9.0924263	2.0625587	32.503025	0.21183874	32.008339	85.362663	8.3817778	-244.76459	-2212.8945	-138.57964	-6.5301199	6.5301199	-2.81388	1.2271219	5119.1509	3.4891121	6.2394204	-228.55602	-2246.5332	-177.65552	-6.66748	6.66748	-2.3541	585.8222	433.02573	152.79649	439.89871	145.92349	1091.6578	384.74158	280.22922	706.91626	0.73917598	0.26082399	0.75090826	0.24909176	1.8634627	0.65675485	405.04132	1.064899	0.37939364	2.6546283	2.0401318	1.6351167	394.875
0	O=C(Nc1ccc(cc1)CCCC)C	105.2	10	0.5	1	5	3.061985	7.2513466	356	15	6	31	41.073666	1.324957	17	7	0.22580644	6	31	1	7	0.22580644	24	0	8.8389702	7.9307213	5.0861516	4.3820271	0	191.274	14	0	12	0	0	0	1	1	0	0	14	10.388906	8.681798	6.7195454	5.3256984	0	0.59167278	4.8073549	62	2.1287749	1.034026	-1.034026	0.21482499	0.31562573	76.631859	17.061544	0	8.6190128	12.949531	0	0	44.120975	51.958797	0	0	0	13.566921	0.13689101	0.88156468	0.48782831	0.060893506	0.11843533	0.51217169	0.057541825	198.3922	109.78358	13.703812	26.653343	115.26195	12.949531	1.033	-1.034	1.033	-1.034	0.21490803	0.31528047	0.88156468	0.48782831	0.060893506	0.11843533	0.51217169	0.057541825	198.3922	109.78358	13.703812	26.653343	115.26195	12.949531	0.21490803	0.31528047	12.071428	6.4775085	4.8888888	9.3661032	4.9183984	3.651001	3.2904449	34.357479	20.202518	5.9446959	1	0	0	1	10	13.566921	0	0	5.6825762	171.68491	19.649082	0	2.98757	0	23.269535	23.862217	0	3.185575	18.868406	0	70.572739	37.736813	69.408775	5.93577	23.862217	0	0	3.185575	20.767498	127.17796	5.2587838	66.652031	29.1	0.65301073	225.04553	292.91095	2.8540001	3.2134638	-99.679085	-564.10608	-41.702438	-8.5656996	8.5656996	0.31331	26.043844	5.5027742	-3.0039368	23.207146	0.000263924	-0.74770838	0.35816708	2.3436518	1.3731719	-5.3681598	26.211082	2.9893839	-99.957825	-558.96161	-32.82777	-8.62784	8.62784	0.092479996	0.4910877	2520.7927	3.6302841	3.0636158	-92.826401	-551.96246	-42.797531	-8.5580196	8.5580196	0.16819	451.31314	326.36957	124.94356	409.91553	41.397591	337.13977	129.19164	201.42603	207.94814	0.7231555	0.2768445	0.90827304	0.091726974	0.74701965	0.28625721	249.10428	0.87358421	0.016406717	3.9268019	1.2136775	0.50297898	218.95312
0	O=C(c1cccc2ccccc21)C(O)c1ccccc1	105.2	10	0.5	1	5	3.0639687	8.3587685	790	32	16	34	42.612118	1.2532976	14	4	0.11111111	17	36	1	4	0.11111111	18	0	10.861015	10.005553	6.5217242	6.059401	0	262.30798	20	0	18	0	0	0	0	2	0	0	22	13.949383	11.949383	9.7708569	8.6161566	0	0.49991596	5.4594316	104	1.6404705	1.394989	-1.394989	0.1511313	0.27186733	2.2085397	55.45002	4.9049287	8.458519	10.324173	0	0	6.6256189	147.05885	0	0	0	13.566921	7.7675405	0.87650961	0.68269402	0.083219051	0.12349042	0.31730598	0.040271364	224.70647	175.01892	21.334461	31.658634	81.346176	10.324173	1.3940001	-1.395	1.3940001	-1.395	0.15136299	0.27168459	0.87650961	0.68269402	0.083219051	0.12349042	0.31730598	0.040271364	224.70647	175.01892	21.334461	31.658634	81.346176	10.324173	0.15136299	0.27168459	14.917356	6.8400002	3.2766211	10.055938	4.5055785	2.1219821	2.2653909	42.619102	16.262897	8.0157776	2	0	0	1	17	13.566921	0	0	0	206.99461	8.458519	13.566921	3.8515999	25.385227	5.6876111	0	0	30.233366	0	0	216.86414	6.4686494	0	7.9791298	23.862217	25.385227	0	12.839799	5.1459289	211.71822	5.6876111	0	37.299999	0.7005707	256.36511	374.42044	4.0679998	3.3092821	-136.02698	-916.27954	-5.7314401	-8.9742498	8.9742498	-0.72285998	64.034973	2.7530174	2.7605634	48.962761	0.049179237	-2.1821837	0.5587585	5.4484048	1.1627539	6.2628508	46.202198	2.9269242	-136.24364	-907.77319	-5.58743	-8.8194103	8.8194103	-0.69327998	0.62212873	2399.1199	3.0242677	3.2922175	-127.24213	-900.32349	-5.7292299	-9.1223698	9.1223698	-0.86988997	472.11478	254.0582	218.05659	409.82684	62.287933	354.15714	304.18896	36.001595	49.96817	0.53812802	0.46187198	0.86806613	0.13193388	0.75015044	0.64431143	288.01038	0.99962556	0.41870701	2.4320953	1.7730875	1.5737498	262.40625
0	ON=CC=1CCCC=1C#Cc1ccccc1	105.2	10	0.5	1	5	3.0797544	7.6692662	491	18	6	29	39.472763	1.3611298	13	4	0.13333334	6	30	2	6	0.2	21	1	8.9798489	8.0854216	5.3646646	4.9064655	0	211.26399	16	0	14	0	0	0	1	1	0	0	17	11.217332	9.5102253	7.8981781	6.6910715	0	0.56510133	5.0874629	76	1.6850564	0.91586095	-0.91586095	0.26926878	0.29037106	30.009396	42.33823	0	0	10.324173	0	0	52.822289	68.381699	10.885262	0	0	11.166143	0	0.90487945	0.63407767	0.049423635	0.095120534	0.3659223	0.045696903	204.43687	143.25539	11.166143	21.490316	82.671799	10.324173	0.917	-0.91600001	0.917	-0.91600001	0.26935661	0.29039302	0.90487945	0.63407767	0.049423635	0.095120534	0.3659223	0.045696903	204.43687	143.25539	11.166143	21.490316	82.671799	10.324173	0.26935661	0.29039302	12.456747	6.6666665	3.7692308	8.5993309	4.4764657	2.478498	2.4059131	35.210308	14.211691	6.5205479	2	0	0	1	14	10.885262	0	0	0	185.01007	0	16.965525	2.9786079	0	0	42.818459	34.061146	3.185575	25.771011	0	88.215919	56.605217	0	6.5317798	0	19.399862	25.604103	43.617874	0	144.82114	0	17.214357	32.59	0.68249583	225.9272	309.5462	3.701	0.62888074	-108.20222	-606.96588	80.076508	-8.7793303	8.7793303	-0.42063999	25.071299	9.0698833	0.027290536	19.603174	0.001037312	-6.1180305	-0.33187437	1.3882549	0.043583166	-4.6591768	19.575884	0.84231228	-108.42092	-604.21405	59.312672	-8.9329004	8.9329004	-0.49077001	0.13873254	2728.2429	3.5935922	0.84662741	-100.21548	-593.03094	85.26886	-8.92519	8.92519	-0.54637003	474.3786	293.22849	181.1501	414.30576	60.072838	268.89053	165.9335	112.07839	102.95703	0.61813182	0.38186821	0.87336522	0.12663479	0.56682688	0.34979129	255.92903	0.94664258	0.076726601	3.493222	1.6834941	0.96760738	223.17188
0	O=C1OC(OC(=O)C1=NNc1ccccc1C)(C)C	105.5	10	0.5	1	5	3.123152	8.1867647	734	28	6	33	55.05632	1.6683733	14	5	0.14705883	6	34	3	6	0.17647059	25	0	10.889607	8.3094015	5.7493086	3.8273504	0	262.26498	19	0	13	0	0	0	2	4	0	0	20	14.043606	9.2151785	8.8886471	4.893847	0	0.5023343	5.321928	98	1.8553629	1.7428061	-1.7428061	0.1847108	0.15896346	45.088024	17.061544	0	9.7275572	6.6995511	0	29.416998	70.706474	36.764713	0	13.296394	0	32.141354	0	0.73837787	0.58607668	0.12319291	0.26162216	0.41392332	0.13842924	192.64471	152.90894	32.141354	68.257904	107.99368	36.11655	1.744	-1.742	1.744	-1.742	0.18463303	0.15901263	0.73837787	0.58607668	0.12319291	0.26162216	0.41392332	0.13842924	192.64471	152.90894	32.141354	68.257904	107.99368	36.11655	0.18463303	0.15901263	15.39	6.1854935	3.9861591	11.532626	4.5545101	2.8949986	2.764498	37.6231	21.712898	6.8454313	3	0	0	1	9	36.554882	0	0	9.4210396	154.77641	47.823612	0	1.59902	0	36.135906	69.724205	0	3.185575	16.663008	0	70.572739	0	102.73479	6.8499699	69.724205	16.663008	0	3.185575	20.644976	70.572739	18.247675	99.978043	76.989998	0.78385043	260.90262	334.58551	2.908	4.7012734	-154.00713	-953.08398	-92.989098	-9.1991997	9.1991997	-1.00418	64.52993	19.913895	-0.97439814	33.943356	0.057423409	-1.7201685	-0.095216729	2.9011421	1.2359512	7.8093271	34.917755	4.5446725	-154.4633	-946.8446	-94.979736	-9.1710701	9.1710701	-1.03256	0.54715943	2994.312	3.3789234	4.464725	-141.11694	-931.77277	-104.56011	-9.2167397	9.2167397	-1.16131	469.66248	268.54984	201.11266	362.99945	106.66304	468.35089	350.33826	67.437164	118.01264	0.5717932	0.42820677	0.77289426	0.22710572	0.9972074	0.74593621	269.62341	1.0811568	0.071845762	3.4775987	1.4503713	0.93213767	242.57812
0	O=C(Nc1ccc(cc1)c1ccc2[nH0][nH0]([nH0]c2c1)c1ccccc1)c1ccc(OC)cc1	105.8	20	0.5	1	10	4.0225601	9.6509829	3545	50	27	52	77.772873	1.4956322	20	7	0.125	28	56	1	7	0.125	27	0	17.395742	14.737604	10.178769	7.7914519	0	420.47198	32	0	26	0	0	0	4	2	0	0	36	21.915638	17.509861	15.691005	11.215476	0	0.36708876	6.1699252	172	1.036615	2.1080205	-2.1080205	0.12159375	0.16504201	33.905746	96.200401	13.399102	8.6190128	0	12.949531	0	126.96612	73.529427	19.941669	0	0	13.566921	2.6406472	0.92741907	0.58908099	0.040345576	0.072580904	0.41091901	0.032235332	372.56149	236.64478	16.207567	29.157099	165.07381	12.949531	2.108	-2.1110001	2.108	-2.1110001	0.12144212	0.16485079	0.92741907	0.58908099	0.040345576	0.072580904	0.41091901	0.032235332	372.56149	236.64478	16.207567	29.157099	165.07381	12.949531	0.12144212	0.16485079	23.728395	11.16	5.8142123	15.871352	7.3591948	3.7956555	3.6500118	65.099861	27.378139	12.463257	3	0	0	1	20	32.409	0	0	5.6825762	295.21997	51.809601	0	5.3484001	10.999887	58.249599	0	0	27.047791	35.383869	0	295.70712	0	8.0001755	12.52482	23.862217	45.97995	0	8.4290028	34.18367	282.29095	5.2587838	35.383869	69.040001	0.72750366	401.71857	577.96545	5.5819998	4.7073269	-219.74142	-1633.1497	143.51044	-8.4679804	8.4679804	-0.90783	113.04775	22.746355	-2.4423161	72.327934	0.040507469	-3.2546482	-0.091914028	8.6971865	0.32492372	9.3276834	74.770256	4.3271284	-220.11194	-1620.8049	88.882629	-8.5509796	8.5509796	-0.87540001	0.59811223	17743.402	6.496058	4.5372148	-200.37515	-1600.387	102.28618	-8.4631395	8.4631395	-1.14812	744.13464	424.99438	319.14029	701.71106	42.423615	895.88818	673.70514	105.8541	222.18303	0.57112563	0.42887437	0.94298935	0.057010666	1.2039329	0.90535378	441.63553	1.0253851	0.007116152	6.6744676	1.6996487	0.56303996	410.0625
0	O=C1C(=CC(=O)O)C2CCC1(C)C2(C)C	106	6	0.5	1	3	2.4629424	7.5438204	319	27	0	31	41.805649	1.3485693	16	5	0.15625	0	32	3	6	0.1875	29	0	9.3326244	8.0689144	5.2983575	4.666502	1	208.25699	15	0	12	0	0	0	0	3	0	0	16	11.430721	8.4307213	6.8043661	5.0723152	0	0.59002918	5	86	2.269922	1.154516	-1.154516	0.2463237	0.28403386	74.178848	4.2653861	0	8.458519	10.324173	14.708499	0	17.402626	56.243034	0	0	0	27.133842	7.7675405	0.72816861	0.49231598	0.1582955	0.27183139	0.50768399	0.11353589	160.54842	108.54704	34.901382	59.934055	111.93542	25.032671	1.159	-1.155	1.159	-1.155	0.24503882	0.28398269	0.72816861	0.49231598	0.1582955	0.27183139	0.50768399	0.11353589	160.54842	108.54704	34.901382	59.934055	111.93542	25.032671	0.24503882	0.28398269	11.484375	3.2455418	1.3254437	9.5367451	2.6564717	1.072103	1.6889396	34.194687	19.407312	5.5921459	3	0	0	2	10	13.566921	0	0	0	140.06792	23.167019	27.133842	2.0225999	0	13.433075	47.724434	25.385227	4.4107962	3.185575	0	17.643185	37.736813	99.978043	5.5337801	47.724434	0	29.796022	3.185575	0	55.379993	13.433075	99.978043	54.369999	0.73270023	220.48247	284.23221	1.5369999	5.3348885	-117.85072	-722.68317	-102.76671	-10.59461	10.59461	-0.81015003	315.39105	219.16684	-2.1720717	46.236759	0.2475742	-6.142827	-5.7699203	44.132416	0.24113134	12.34305	48.215702	5.3001671	-118.17438	-712.74347	-51.604099	-10.55777	10.55777	-0.86783999	0.79702353	1390.7279	2.5841713	5.8836412	-110.44334	-700.35004	-48.653339	-9.57827	9.57827	-1.27069	393.95593	242.18755	151.76839	281.90363	112.05232	280.69537	175.29248	90.419159	105.40288	0.61475796	0.38524204	0.71557146	0.28442857	0.71250445	0.44495454	234.10252	1.0095015	0.43555465	1.9724513	1.4467413	1.3017502	206.29688
0	Ic1cccc2cccc(I)c12	106	5	0.40000001	0.66666669	3	2.1909285	6.8967738	175	18	10	18	24.329594	1.3516442	6	0	0	11	19	0	0	0	8	0	10.535028	5.4641018	5.7734966	3.2380338	0	379.966	12	0	10	0	0	2	0	0	0	0	13	8.552042	6.5520415	5.7876935	4.6329932	0	0.68129086	4.7004399	62	2.1037726	0.42641097	-0.42641097	0.14728905	0.14114825	8.2887278	25.592316	0	0	0	0	0	120.69837	49.019615	0	0	0	0	0	1	0.83358938	0	0	0.16641062	0	203.59903	169.71799	0	0	33.881042	0	0.426	-0.426	0.426	-0.426	0.14788732	0.14084508	1	0.83358938	0	0	0.16641062	0	203.59903	169.71799	0	0	33.881042	0	0.14788732	0.14084508	8.5917158	3.3950617	1.5625	10.592138	4.2682672	1.9945757	3.7675064	32.300758	13.739242	6.9581895	0	0	0	0	12	0	0	0	0	199.32826	0	0	4.5915999	0	0	0	0	0	0	0	114.32432	0	113.56402	7.0981998	0	0	0	0	8.4652147	105.85911	0	113.56402	0	1.4283458	203.59903	266.01822	5.5040002	2.5095365	-89.188286	-414.31577	78.456131	-8.9084902	8.9084902	-0.85654998	51.666794	10.116355	0.40883091	33.898537	0.0000714	-0.39751595	0.46252269	7.1885862	0.006794226	0.000721597	33.489704	2.8747911	-88.659729	-413.63174	68.405853	-8.8954897	8.8954897	-0.99093997	0.377534	2441.825	2.5350404	1.0434678	-80.358475	-403.96616	95.2173	-8.1526699	8.1526699	-0.74493003	386.20334	121.15106	265.05228	386.20334	0	51.610352	112.91227	143.90123	61.301922	0.31369761	0.68630242	1	0	0.13363518	0.29236484	211.24165	1.8494048	0.0000013	2.188221	1.7101064	0.002498525	205.45312
0	S=C(Oc1ccccc1)Oc1ccccc1	106	10	0.5	1	5	3.0991461	7.6642308	495	18	12	26	38.886436	1.4956322	10	4	0.14814815	12	27	1	4	0.14814815	14	0	9.314744	7.2735028	5.250236	3.8213673	0	230.287	16	0	13	0	0	0	0	2	0	1	17	11.217332	8.8031187	7.8433366	5.6329932	0	0.56510133	5.0874629	76	1.6495332	1.0786093	-1.0786093	0.13516644	0.27521253	0	59.5709	48.069073	0	0	0	0	49.019615	73.529427	0	0	0	5.0075121	0	0.97870922	0.54234028	0.021290759	0.021290759	0.45765969	0	230.18901	127.55655	5.0075121	5.0075121	107.63997	0	1.0779999	-1.0779999	1.0779999	-1.0779999	0.135436	0.27551019	0.97870922	0.54234028	0.021290759	0.021290759	0.45765969	0	230.18901	127.55655	5.0075121	5.0075121	107.63997	0	0.135436	0.27551019	12.456747	6.6666665	4.4236112	9.4653683	4.9645457	3.2444677	2.9369533	34.051929	15.90407	6.7441807	1	0	0	0	10	31.384512	0	0	0	158.08495	38.609112	0	3.2012999	21.999775	5.2578826	0	0	0	0	0	176.43184	0	55.678886	6.6739001	0	21.999775	0	10.486856	0	176.43184	5.2578826	45.192028	50.549999	0.75715125	235.19652	304.14926	3.635	0.45497254	-114.24362	-635.2467	21.828871	-9.0853796	9.0853796	-0.36746001	69.086624	21.31769	-1.1105934	34.215153	0.071842901	-3.3618047	-0.41044983	3.3480289	0.074988715	10.544354	35.325748	0.75068837	-115.96938	-635.25098	-0.72188002	-9.3893995	9.3893995	-0.28042999	0.71169323	2655.7466	3.3959291	1.478341	-106.88603	-621.77087	22.51959	-9.2582102	9.2582102	-0.89111	455.87839	275.97394	179.90445	437.62234	18.256041	297.49991	193.937	96.069489	103.56291	0.60536748	0.39463255	0.95995414	0.040045857	0.6525861	0.42541388	255.6263	1.0299349	0.02227506	3.7918065	1.3720299	0.56592071	223.59375
0	S(C)C(SC)=N[S+2]([O-])([O-])c1ccccc1	106	8	0.5	1	4	2.7982304	7.5181799	374	20	6	26	48.873474	1.8797489	11	6	0.23076923	6	26	1	7	0.26923078	19	0	10.824697	5.8867512	7.9686198	1.9106836	0	261.39001	15	0	9	0	0	0	1	2	0	3	15	11.311555	6.6902347	7.0976834	2.8164966	0	0.56650949	4.9068904	70	2.4914744	1.0655712	-1.0655712	0.27046749	0.21522067	50.102123	42.084213	0	0	0	4.1846013	0	41.447479	36.764713	39.521236	8.0752068	32.016521	0	0	0.85758585	0.62087953	0.12595206	0.14241417	0.37912044	0.016462099	217.99496	157.82515	32.016521	36.201126	96.370941	4.1846013	1.063	-1.064	1.063	-1.064	0.27093133	0.21522556	0.85758585	0.62087953	0.12595206	0.14241417	0.37912044	0.016462099	217.99496	157.82515	32.016521	36.201126	96.370941	4.1846013	0.27093133	0.21522556	13.066667	5.915	3.8109641	14.250574	6.492475	4.2048717	6.1680999	34.578724	24.381277	6.7532339	3	0	0	0	10	40.091728	0	0	0	185.51733	20.757282	0	2.0013001	0	48.171688	6.6407428	0	0	80.112862	0	88.215919	0	64.439079	6.8094802	48.171688	15.179776	1.5507339	0	0	88.215919	0	134.46217	46.5	0.88598675	254.19609	295.02698	3.5020001	5.383646	-118.54044	-666.716	-19.79563	-9.1889	9.1889	-0.7608	22.132761	5.2603931	-2.448611	17.770466	0.010970956	-6.6417432	0.000565928	1.2319838	0.61911732	-2.1416178	20.219076	6.5336518	-123.05743	-668.4566	98.830833	-10.17401	10.17401	-1.49426	1.6701748	2307.3696	2.9710784	5.7272959	-110.25909	-640.375	-19.757959	-9.2674904	9.2674904	-0.92651999	452.11292	231.86658	220.24635	403.38782	48.725105	246.47417	234.34212	11.620218	12.132046	0.512851	0.487149	0.89222801	0.10777198	0.54516065	0.51832652	262.9603	1.1801735	0.14070538	2.9143257	1.6213024	1.0931844	221.48438
0	O=[N+]([O-])c1cc(cc([N+](=O)[O-])c1C)C(=O)N1CCCCCC1	106	9	0.44444445	0.80000001	5	3.0821731	8.6533165	1014	38	6	39	66.976318	1.7173415	17	5	0.125	6	40	3	5	0.125	31	0	12.280224	8.8973408	7.1423974	4.9047008	0	307.306	22	0	14	0	0	0	3	5	0	0	23	16.275656	9.5436058	10.413591	5.7103434	0	0.4530769	5.523562	110	2.0829048	1.8390124	-1.8390124	0.15289637	0.18394524	114.87524	18.79538	2.2085397	0	0	26.348633	0	36.150303	17.402626	0	0	0	81.429016	0	0.63736838	0.45416394	0.27397829	0.36263162	0.54583609	0.088653326	189.4321	134.98195	81.429016	107.77765	162.2278	26.348633	1.836	-1.836	1.836	-1.836	0.15305011	0.18409586	0.63736838	0.45416394	0.27397829	0.36263162	0.54583609	0.088653326	189.4321	134.98195	81.429016	107.77765	162.2278	26.348633	0.15305011	0.18409586	18.340265	8.203125	4.5211182	14.163317	6.2510762	3.41208	4.0243621	43.28548	24.034519	7.7425499	1	0	0	0	13	13.566921	0	0	0	177.33157	94.210732	0	2.82762	0	22.554331	0	138.74918	30.233366	0	0	35.286369	75.473625	38.839512	7.8859301	38.033447	3.1243138	101.87002	6.37115	5.513495	110.75999	42.137939	33.326015	111.95	0.81450206	297.20975	377.29309	3.056	4.8909907	-183.99855	-1232.7881	-10.81596	-10.09901	10.09901	-1.65153	58.200638	12.027775	-8.9391441	31.003824	0.042259969	-8.2953377	2.0847051	4.2080822	0.52638137	8.833993	39.942966	4.0886874	-184.53662	-1222.1924	21.361561	-10.55358	10.55358	-1.86229	0.94156313	3939.2859	3.5803313	4.4946647	-167.84384	-1204.0328	-41.3992	-9.8835802	9.8835802	-1.74489	512.4364	294.34457	218.09183	327.13589	185.30049	540.41663	400.4166	76.252739	140.00003	0.57440215	0.42559785	0.63839316	0.36160681	1.0546024	0.78139764	311.82462	1.1363947	0.13181363	3.3287187	1.4958031	1.2085295	270.42188
0	Fc1cccc(NN=C2C(=O)N(N=C2C(F)(F)F)c2ccccc2)c1	106	12	0.5	1	6	3.3557611	9.008275	1506	38	12	35	66.305626	1.8944464	10	4	0.10810811	12	37	3	5	0.13513513	22	0	12.457899	8.6961527	7.010138	4.4820509	0	350.27499	25	0	16	0	4	0	4	1	0	0	27	18.026733	10.328063	11.859192	6.4048314	0	0.42433795	5.7548876	132	1.6393173	2.0686526	-2.0686526	0.21181214	0.12732719	6.6995511	45.088024	9.0208454	22.018116	0	0	21.995033	61.274521	49.019615	0	58.44334	11.908636	13.566921	0	0.84125388	0.64946675	0.085192673	0.15874614	0.35053325	0.073553473	251.56401	194.21303	25.475557	47.470589	104.82157	21.995033	2.069	-2.0669999	2.069	-2.0669999	0.21169648	0.12723754	0.84125388	0.64946675	0.085192673	0.15874614	0.35053325	0.073553473	251.56401	194.21303	25.475557	47.470589	104.82157	21.995033	0.21169648	0.12723754	19.753086	8.3471403	4.8379841	13.887371	5.774837	3.306814	3.2078922	42.257931	19.34207	8.2203426	3	0	0	1	15	32.409	0	0	9.4210396	207.97734	39.747734	0	3.8299999	3.0017917	36.420025	23.862217	0	0	33.326015	0	167.90968	0	65.353951	8.5522699	23.862217	93.166466	10.761308	0	32.522743	158.78867	10.772279	0	57.060001	0.89155269	299.03461	392.88199	4.02176	1.8592869	-228.58678	-1374.7786	-65.037109	-9.0419397	9.0419397	-1.52695	78.109726	26.352184	1.6779807	41.563915	0.00052156	-4.5161958	0.07444381	4.0879459	0.71691597	6.0307126	39.885937	1.8407884	-227.77812	-1369.1162	-95.498093	-9.0770502	9.0770502	-1.6510201	0.35683128	6081.8584	4.1669049	2.3341458	-206.01776	-1327.2014	-92.178993	-9.0068502	9.0068502	-1.74376	554.5849	228.93059	325.65433	481.86374	72.721176	473.65738	673.1275	96.723747	199.47012	0.41279626	0.58720374	0.86887276	0.13112721	0.85407549	1.2137501	314.08182	1.201565	0.004055593	4.1123147	1.9503884	0.26188675	291.51562
0	S1CCSC1=C(C#N)C(=O)OCC	106	7	0.42857143	0.75	4	2.6139603	7.1020403	253	15	0	22	41.578171	1.8899169	9	5	0.22727273	0	22	2	6	0.27272728	19	1	8.8345203	5.1213202	5.8344326	1.9571068	0	215.297	13	0	8	0	0	0	1	2	0	2	13	9.681798	5.5604777	6.2912235	2.2820218	0	0.6193822	4.7004399	58	2.4176626	1.0335897	-1.0335897	0.29582065	0.30103645	51.212452	29.642729	22.508045	0	0	0	14.708499	18.747677	0	39.521236	17.742489	0	13.566921	2.503756	0.85353976	0.43816519	0.076471023	0.14646024	0.56183481	0.069989212	179.37463	92.082077	16.070677	30.779177	118.07172	14.708499	1.034	-1.033	1.034	-1.033	0.2959381	0.30106485	0.85353976	0.43816519	0.076471023	0.14646024	0.56183481	0.069989212	179.37463	92.082077	16.070677	30.779177	118.07172	14.708499	0.2959381	0.30106485	11.076923	5.671875	3	10.969344	5.6119308	2.9661279	4.735323	28.585136	17.932863	5.5882525	2	0	0	0	9	31.30941	0	0	0	155.22598	17.212255	0	1.308684	0	7.7454643	34.862103	103.05449	0	3.185575	0	0	0	97.765099	5.4190001	34.862103	31.059357	0	19.787321	0	0	63.138851	97.765099	50.09	0.87115884	210.15381	247.13863	1.587	7.4206128	-103.37611	-527.9989	-30.18626	-9.1746702	9.1746702	-1.05066	28.929213	10.308553	0.39998606	12.188112	0.033390898	-2.9118726	-0.93461049	1.2974156	0.12512243	6.0363512	11.788126	6.5138903	-106.62575	-528.66522	-44.366032	-9.8796597	9.8796597	-1.17164	0.86529464	1498.2896	2.6380248	7.0603733	-95.699715	-510.47922	-17.235781	-9.6041803	9.6041803	-1.32254	400.88403	217.10193	183.7821	349.50848	51.375546	224.4834	189.84691	33.319828	34.636486	0.54155797	0.45844206	0.87184435	0.12815563	0.55997092	0.47357064	220.30191	1.1468172	0.12159649	2.6677639	1.4397554	0.93026769	187.73438
0	s1c2ccccc2[nH0]c1C(C#N)=Cc1ccccc1	106	10	0.5	1	5	3.1185942	8.1921778	727	26	15	29	41.662167	1.4366264	10	3	0.096774191	16	31	1	4	0.12903225	13	1	10.892674	8.7735023	6.7109494	4.8153839	0	262.336	19	0	16	0	0	0	2	0	0	1	21	13.07914	10.664926	9.3645048	7.0244045	0	0.51875818	5.3923173	98	1.5412433	1.0715977	-1.0715977	0.17401545	0.24106823	8.6756124	51.561951	20.299505	19.760618	0	0	0	30.902948	98.03923	0	17.742489	0	5.6825762	0	0.97750944	0.60304075	0.022490561	0.022490561	0.39695928	0	246.98236	152.36725	5.6825762	5.6825762	100.29769	0	1.071	-1.073	1.071	-1.073	0.17366947	0.24044734	0.97750944	0.60304075	0.022490561	0.022490561	0.39695928	0	246.98236	152.36725	5.6825762	5.6825762	100.29769	0	0.17366947	0.24044734	13.959184	6.6352043	3.3659606	9.421875	4.3706751	2.1751163	2.167366	39.927929	15.19207	8.0221462	2	0	0	0	15	23.425066	0	0	0	206.74675	15.375164	0	4.3604841	0	16.78553	0	47.661102	4.115149	0	0	164.86417	17.643185	31.277687	7.9545999	0	47.844887	0	20.716896	6.0755024	158.78867	17.643185	31.277687	36.68	0.73981142	252.66493	354.59848	4.21	3.422785	-121.05931	-763.62872	131.50285	-9.0272703	9.0272703	-0.87770998	48.944481	5.7024412	0.57229137	30.745953	0.010729608	-1.5359647	-0.8264786	3.3838563	0.15266246	9.9279804	30.173662	3.7014909	-122.59868	-763.50586	111.98947	-9.25142	9.25142	-0.93335998	0.47376907	2667.5417	3.1887956	4.0872869	-110.88262	-742.58496	136.32556	-9.3376303	9.3376303	-1.12193	485.97638	270.78925	215.18712	478.69217	7.2842083	290.01529	230.89577	55.602146	59.119522	0.55720663	0.44279337	0.98501116	0.014988812	0.59676832	0.47511727	278.17719	1.0278239	0.1570318	2.8481874	1.9219973	1.1286581	255.23438
0	Nc1ccccc1C=Cc1ccccc1	106	9	0.44444445	0.80000001	5	2.9578743	7.4788661	404	18	12	28	33.197254	1.1856161	13	3	0.10344828	12	29	1	4	0.13793103	16	0	8.4282036	7.850853	4.9373927	4.6487174	0	195.265	15	0	14	0	0	0	1	0	0	0	16	10.510225	9.5102253	7.3601732	6.7828231	0	0.59002918	5	72	1.6823547	0.95207268	-0.95207268	0.13017625	0.31697387	6.6995511	46.919247	17.238026	0	0	0	0	16.671984	122.54904	0	0	0	0	6.6511192	0.96931136	0.6730625	0.030688651	0.030688651	0.3269375	0	210.07785	145.87215	6.6511192	6.6511192	70.856827	0	0.95099998	-0.95300001	0.95099998	-0.95300001	0.13038906	0.31689402	0.96931136	0.6730625	0.030688651	0.030688651	0.3269375	0	210.07785	145.87215	6.6511192	6.6511192	70.856827	0	0.13038906	0.31689402	11.484375	5.915	3.5	7.6378307	3.8060186	2.1913934	1.9379817	34.40831	13.551691	6.3911881	0	0	0	1	13	0	0	0	17.742489	178.31052	6.6995511	0	3.4391999	32.897186	0	0	0	6.37115	0	0	158.78867	35.286369	2.7567475	6.6224399	0	0	0	6.37115	2.7567475	191.68585	35.286369	0	26.02	0.64770561	216.72896	301.47183	3.836	1.4490556	-94.419693	-545.85413	60.502449	-8.4191198	8.4191198	-0.030710001	56.583515	5.2828555	-0.17571007	33.631367	0.023828171	-0.30194378	0.16661027	3.1764736	0.23160902	14.302381	33.807076	1.4118793	-94.517479	-542.61383	63.2439	-8.6065998	8.6065998	-0.16167	0.05379435	2233.8232	3.3823006	1.2029697	-87.600487	-533.97064	61.84869	-8.5458403	8.5458403	-0.19038001	437.03226	249.15315	187.87909	426.17545	10.856793	236.94466	179.04877	61.274075	57.895885	0.57010245	0.42989755	0.97515792	0.024842087	0.54216743	0.40969235	241.49605	0.89353353	0.01091018	3.3660092	1.5762241	0.35158575	218.53125
0	FC(F)(F)C(C(=O)NCCC)C(F)(F)F	106	7	0.42857143	0.75	4	2.6483343	7.5385718	360	20	0	24	46.348515	1.9311881	9	7	0.30434781	0	23	1	7	0.30434781	22	0	7.6675987	4.4915638	4.0147033	2.0731323	0	237.14299	15	0	7	0	6	0	1	1	0	0	14	12.276021	4.5689139	6.6033888	2.1177905	0	0.54200274	4.8073549	70	4.6619005	1.7467304	-1.7467304	0.23448949	0.20336743	43.050026	4.2653861	0	8.6190128	12.949531	0	18.091003	8.701313	18.747677	0	71.451813	0	13.566921	0.13689101	0.77580696	0.5642091	0.068663396	0.22419301	0.4357909	0.15552962	154.83524	112.60461	13.703812	44.744347	86.97496	31.040535	1.749	-1.749	1.749	-1.749	0.23441967	0.20297313	0.77580696	0.5642091	0.068663396	0.22419301	0.4357909	0.15552962	154.83524	112.60461	13.703812	44.744347	86.97496	31.040535	0.23441967	0.20297313	15	5.3650794	5.04	13.04001	4.6139617	4.2962761	4.0110741	23.565138	18.674864	4.0204377	1	0	0	1	12	13.566921	0	0	5.6825762	157.26781	12.949531	0	2.2534001	18.01075	20.777815	23.862217	18.439579	4.4107962	0	0	0	18.868406	123.08669	3.89007	23.862217	89.760681	37.940578	0	0	18.868406	23.698362	33.326015	29.1	1.0719794	199.57957	221.21974	1.84252	4.8093562	-193.43912	-901.24792	-361.75473	-10.65621	10.65621	0.068920001	7.2429376	3.5980306	-8.2851915	1.8488268	0.020742437	-4.1981969	-0.1486214	0.48674437	0.99891132	1.4372152	10.134018	4.8474588	-192.11917	-889.58203	-336.24066	-11.07931	11.07931	-0.248	0.72966737	1804.089	2.7581878	4.7688422	-176.44165	-860.24158	-366.38574	-10.3746	10.3746	-0.28446001	381.3819	167.18759	214.19431	353.15704	28.224852	292.4111	374.62585	47.006718	82.214752	0.43837318	0.56162685	0.9259932	0.074006796	0.76671469	0.98228532	206.34087	1.4450301	0.083960183	2.7447283	1.1426312	0.79530925	164.10938
0	O=C(OC1CC(C)CCC1C(C)C)OC1CC(C)CCC1C(C)C	106	10	0.5	1	5	3.281528	8.8883543	1389	36	0	62	72.745369	1.1733124	38	12	0.19047619	0	63	1	12	0.19047619	62	0	16.586187	15.361443	10.147199	9.0634212	0	338.53198	24	0	21	0	0	0	0	3	0	0	25	17.853006	15.438793	11.273765	9.0634212	0	0.42571631	5.643856	120	1.930828	1.6109917	-1.6109917	0.25267625	0.17910518	153.55389	18.34063	0	0	0	0	20.958479	34.805252	129.88869	0	0	13.566921	5.0075121	0	0.89489323	0.48725861	0.049384147	0.10510679	0.51274139	0.055722646	336.58847	183.26837	18.574432	39.532913	192.85301	20.958479	1.609	-1.612	1.609	-1.612	0.25295216	0.1792804	0.89489323	0.48725861	0.049384147	0.10510679	0.51274139	0.055722646	336.58847	183.26837	18.574432	39.532913	192.85301	20.958479	0.25295216	0.1792804	20.313601	9.087347	5.7619047	19.539797	8.7258797	5.5257502	7.1042466	64.704132	46.331867	9.8776302	1	0	0	0	20	13.566921	0	0	0	301.46994	25.965992	0	6.0612001	0	9.8033171	34.937073	0	26.464777	0	0	0	113.21043	223.8183	9.7827997	45.861992	0	26.464777	12.937299	0	113.21043	9.8033171	199.95609	35.529999	0.64900333	376.12137	521.61823	7.461	0.68657774	-181.13083	-1567.1753	-213.81706	-10.76903	10.76903	1.14785	55.34494	11.216385	-2.1624389	39.058243	0.000343393	2.6619627	0.31001347	7.0900455	0.29750571	-2.3300872	41.22068	0.75584787	-181.80481	-1541.921	-155.51344	-11.36653	11.36653	1.24119	0.17050195	5337.5063	3.9707208	0.89199442	-171.64883	-1548.4049	-195.20857	-10.96875	10.96875	1.25764	652.14441	508.76636	143.37804	633.26117	18.883194	818.60504	231.1254	365.38831	587.47961	0.78014374	0.21985629	0.97104448	0.028955542	1.2552513	0.35440832	425.40228	0.88766176	0.17332383	3.6872284	2.0891693	1.5350735	381.375
0	S1c2[nH0][nH0]c([nH0]2N=C1c1ccc(OC)c(OC)c1)COc1ccccc1	106	15	0.46666667	0.875	8	3.6358058	9.0766258	1848	39	17	42	74.663795	1.7777094	16	8	0.17777778	17	45	1	8	0.17777778	27	0	15.064253	10.825909	8.712594	4.2522707	0	368.41699	26	0	18	0	0	0	4	3	0	1	29	17.93251	12.405413	12.779519	6.0244045	0	0.42228913	5.8579812	138	1.2745522	1.9871683	-1.9871683	0.10987966	0.17378554	52.203854	76.704697	40.543945	11.190562	13.166624	0	0	81.035141	36.764713	18.842079	9.4210396	0	0	7.5112681	0.9404754	0.44208792	0.021622384	0.059524611	0.55791205	0.037902229	326.70602	153.57423	7.5112681	20.677893	193.80968	13.166624	1.988	-1.9859999	1.988	-1.9859999	0.10965795	0.17371601	0.9404754	0.44208792	0.021622384	0.059524611	0.55791205	0.037902229	326.70602	153.57423	7.5112681	20.677893	193.80968	13.166624	0.10965795	0.17371601	19.322235	9	4.3795042	14.559127	6.6989694	3.2313502	3.7511978	52.054688	28.819311	10.048694	3	0	0	0	13	28.263119	0	0	0	241.81245	65.919624	0	3.2283001	32.999664	36.224491	0	0	5.513495	88.123825	0	141.14548	0	68.876083	9.8339996	0	84.765259	0.69307917	21.24378	0	162.07173	1.1219065	102.98727	70.760002	0.79808146	347.38391	461.6283	3.5747399	7.500525	-195.25609	-1348.3446	85.992142	-9.1068001	9.1068001	-1.2472399	93.144928	30.943005	3.1983016	50.477566	0.03832468	-0.21020569	1.3256663	5.0616264	0.26390284	5.2987437	47.279263	6.9272809	-197.23677	-1342.5762	17.49202	-8.9917898	8.9917898	-1.3226399	0.90348947	8139.8066	4.7004261	7.7412195	-177.36847	-1314.9836	64.261497	-9.2385597	9.2385597	-1.61577	639.13617	385.78555	253.35063	607.5816	31.554571	766.94171	503.15436	132.43494	263.78735	0.60360461	0.39639539	0.95062935	0.049370654	1.199966	0.78724122	370.61255	1.0943418	0.042153515	4.7945185	2.0108707	0.98437798	336.65625
0	ClCCN(CN1C(=S)SC(=Cc2ccc(N(CCCl)CCCl)cc2)C1=O)CCCl	106	16	0.5	1	8	3.803416	9.3982153	2603	42	6	52	96.915428	1.8637583	23	12	0.2264151	6	53	3	13	0.24528302	44	0	20.485664	11.750712	12.465281	4.6487174	1	515.35699	29	0	19	4	0	0	3	1	0	2	30	21.225405	12.786246	14.031937	5.7828231	0	0.37091795	5.9068904	138	1.8221887	1.9464716	-1.9464716	0.1368008	0.15351775	182.41678	51.725639	31.384512	0	0	12.949531	0	38.973251	44.270424	118.32779	0	0	13.566921	0	0.94628108	0.4358426	0.02748483	0.05371891	0.56415737	0.026234079	467.09839	215.13838	13.566921	26.516451	278.47647	12.949531	1.941	-1.947	1.941	-1.947	0.13704276	0.15356959	0.94628108	0.4358426	0.02748483	0.05371891	0.56415737	0.026234079	467.09839	215.13838	13.566921	26.516451	278.47647	12.949531	0.13704276	0.15356959	25.262222	13.420118	7.5711999	28.621071	15.272602	8.644619	15.073042	67.398239	37.141762	12.963738	3	0	0	0	21	44.951431	0	0	0	401.99136	30.300756	0	4.4528999	3.1243138	11.507411	23.862217	168.50281	3.185575	1.5507339	0	70.572739	17.643185	236.76289	13.2989	23.862217	6.2486277	3.1243138	4.7363091	2.7567475	70.572739	191.40479	234.00615	58.880001	0.88503832	493.61484	582.29907	4.684	3.1177356	-241.68364	-1813.7162	15.20873	-8.6330996	8.6330996	-1.3674099	70.532944	19.218884	-0.045643944	45.415245	0.023159601	-3.226779	1.4291236	4.8139615	0.90059406	-0.36742908	45.460892	3.3631606	-241.71399	-1788.8643	1.6485	-9.2961597	9.2961597	-1.28834	0.71197695	14924.292	5.3813691	3.960979	-217.85968	-1769.9479	18.01767	-8.8000202	8.8000202	-1.8536299	751.94086	382.20602	369.7348	736.60492	15.335913	741.86194	719.87366	12.471232	21.988253	0.50829268	0.4917073	0.9796049	0.020395106	0.98659611	0.95735413	497.26169	1.1701025	0.10795658	4.5723267	1.6049715	1.5023178	440.4375
0	[P+]([O-])(Oc1ccccc1)(Oc1ccccc1)C(NC(=O)COCCN1C(=O)c2ccccc2C1=O)C	106.5	17	0.47058824	0.8888889	9	3.9601452	10.035685	4654	56	18	61	101.81566	1.6691091	25	13	0.203125	18	64	3	13	0.203125	43	0	20.428167	15.281574	12.897473	7.5796213	0	508.46698	36	0	26	0	0	0	2	7	1	0	39	25.545395	17.639618	17.370829	10.435088	0	0.3281796	6.2854023	186	1.2335687	3.3147106	-3.3147106	0.097490132	0.11120577	31.543835	134.78546	19.216679	13.285486	0	38.848595	13.666999	73.529427	98.03923	0	0	15.729136	50.032707	2.6406472	0.75389051	0.48842308	0.13922238	0.24610952	0.51157695	0.10688713	370.40012	239.97115	68.402489	120.91808	251.34705	52.515591	3.319	-3.3210001	3.319	-3.3210001	0.09731847	0.11111111	0.75389051	0.48842308	0.13922238	0.24610952	0.51157695	0.10688713	370.40012	239.97115	68.402489	120.91808	251.34705	52.515591	0.09731847	0.11111111	28.994083	13.875172	7.785306	22.849909	10.856087	6.0605006	6.8905721	73.873825	47.030174	13.759757	5	0	0	1	21	58.933655	0	0	5.6825762	327.78098	78.764572	0	3.0423	54.287777	18.900665	36.014908	60.292095	54.095581	0	0	247.00458	0	58.612343	13.12927	105.0203	16.967575	18.01075	18.010811	0	247.00458	76.068443	48.125488	111.24	0.78702456	491.31821	646.06244	3.1259999	4.231195	-280.00967	-2325.6392	-202.96445	-9.2367096	9.2367096	-0.97398001	78.962395	27.304504	-2.5883286	46.798088	0.026824629	-6.9936943	-1.4595325	4.7521524	1.3033576	1.5403587	49.386414	4.8146043	-281.95654	-2304.0239	-182.7769	-8.8999796	8.8999796	-1.4035701	0.79709244	15725.31	5.5611963	3.4825654	-258.76123	-2272.0146	-217.84119	-8.9575596	8.9575596	-1.03237	805.95947	505.54398	300.4155	676.57709	129.38239	1677.9004	997.67987	205.12846	680.22052	0.62725729	0.37274268	0.83946788	0.16053212	2.081867	1.2378784	519.8689	1.0927063	0.093316779	5.3633928	1.8041501	1.6383982	465.32812
0	O=C1C(=CN(O)c2ccccc2)C2CCC1(C)C2(C)C	106.5	9	0.44444445	0.80000001	5	3.0087366	8.3503351	772	36	6	41	55.934097	1.3642462	21	6	0.13953489	6	43	2	7	0.1627907	35	0	12.258341	10.955666	7.1744404	6.2885108	1	271.35999	20	0	17	0	0	0	1	2	0	0	22	14.543606	11.966255	9.3768454	7.4805636	0	0.49991596	5.4594316	114	1.6972321	1.2691048	-1.2691048	0.18708652	0.23902297	85.369408	25.592316	0	8.458519	10.324173	0	0	41.912434	93.007744	0	0	0	13.566921	11.166143	0.87886137	0.55167425	0.085463941	0.12113863	0.44832572	0.035674691	254.34042	159.65324	24.733065	35.057236	129.74442	10.324173	1.273	-1.2690001	1.273	-1.2690001	0.18617439	0.23877068	0.87886137	0.55167425	0.085463941	0.12113863	0.44832572	0.035674691	254.34042	159.65324	24.733065	35.057236	129.74442	10.324173	0.18617439	0.23877068	14.917356	5.0253062	2.1176472	12.023964	4.0013323	1.671096	2.4055936	46.626652	24.575348	7.8694587	2	0	0	1	15	13.566921	0	0	0	223.60139	15.158071	16.965525	3.7913001	5.7386465	5.6876111	49.46632	0	4.4107962	3.185575	0	105.43027	37.736813	102.73479	7.92518	23.862217	0	35.753544	3.185575	2.7567475	143.16708	5.6876111	99.978043	40.540001	0.69513381	289.39767	390.37088	2.115	2.7941134	-143.58775	-1018.5951	1.5554301	-8.9773598	8.9773598	-0.089149997	306.95782	182.164	0.455351	75.730125	0.19817571	-4.1323538	-2.6220937	43.459389	0.11215591	8.0282164	75.27478	4.8566895	-143.81592	-1005.7359	88.804283	-6.5669198	6.5669198	-2.8111601	0.35047942	3337.9119	3.5072322	2.8534534	-133.79155	-997.08173	-1.84481	-8.8064098	8.8064098	-0.18781	505.6051	317.57526	188.02986	443.78583	61.819286	404.27328	238.60989	129.54538	165.66339	0.62810922	0.37189075	0.8777321	0.12226792	0.79958308	0.47192937	301.15195	0.94870752	0.1490683	3.4106543	1.3787624	1.3168319	286.03125
0	Brc1ccc(cc1)C(O)c1cc(C)ccc1O	106.5	9	0.44444445	0.80000001	5	2.9390025	7.8760657	518	25	12	30	43.798031	1.4599345	13	5	0.16129032	12	31	0	5	0.16129032	19	0	10.97719	8.1188021	6.1005378	4.6367512	0	293.16	17	1	14	0	0	0	0	2	0	0	18	12.413849	9.4138489	8.075387	6.3433366	0	0.54234898	5.1699252	86	1.9236033	1.2389222	-1.2389222	0.17541555	0.3086907	17.256905	42.581608	4.9049287	0	20.648346	0	0	59.92947	92.644463	0	0	0	0	15.535081	0.85726506	0.66314983	0.061282177	0.14273496	0.33685017	0.081452779	217.31737	168.10901	15.535081	36.183426	85.391785	20.648346	1.24	-1.237	1.24	-1.237	0.175	0.30881163	0.85726506	0.66314983	0.061282177	0.14273496	0.33685017	0.081452779	217.31737	168.10901	15.535081	36.183426	85.391785	20.648346	0.175	0.30881163	13.432098	5.7600002	3.2632675	11.595403	4.9235811	2.7675707	3.3582885	37.962311	15.501691	7.1845789	2	0	0	2	14	0	0	0	0	201.02911	8.458519	27.133842	3.7136199	50.770454	0	0	0	9.5567245	0	0	126.5574	6.4686494	84.523537	7.1882601	0	50.770454	0	21.268803	3.0551045	123.50229	0	79.280106	40.459999	0.86545742	253.50079	338.73416	4.1160002	1.5622048	-128.59319	-754.0329	-43.9874	-8.9215002	8.9215002	-0.07598	44.039684	1.679165	-0.1125884	36.102634	0.018487889	-2.6651611	0.23106532	3.8728037	0.21964256	2.1355262	36.215221	1.4825532	-128.6013	-749.52863	-45.527519	-8.8747501	8.8747501	-0.24214	0.31213963	3851.0239	3.624397	1.267789	-121.39793	-742.7088	-38.560421	-8.9688501	8.9688501	-0.11852	470.74719	238.37733	232.36984	399.18393	71.563263	295.58789	287.4415	6.0074973	8.1464062	0.5063808	0.4936192	0.84797943	0.15202057	0.62791222	0.61060691	278.08521	1.1620364	0.1589482	2.820533	1.6299661	1.1244988	252.28125
0	O=C(OC)C1=NNC(C)=C1	106.5	6	0.5	1	3	2.3319473	6.3110805	120	10	0	17	30.325609	1.7838594	7	4	0.23529412	0	17	3	4	0.23529412	14	0	5.7882738	4.0773501	2.7910604	1.3273503	0	139.134	10	0	6	0	0	0	2	2	0	0	10	7.5604777	4.4391575	4.736382	1.7271802	0	0.72192812	4.321928	46	2.3354018	1.0954164	-1.0954164	0.28616503	0.28626409	37.793816	17.061544	6.6995511	15.318564	0	0	14.708499	31.002581	0	0	9.4210396	0	17.442276	2.503756	0.77193707	0.39729521	0.13126567	0.22806291	0.60270482	0.09679725	117.2971	60.369652	19.946032	34.65453	91.58197	14.708499	0.98799998	-0.98900002	0.98799998	-0.98900002	0.31680161	0.31749243	0.79744095	0.39729521	0.1057618	0.20255904	0.60270482	0.09679725	121.17245	60.369652	16.070677	30.779177	91.58197	14.708499	0.31680161	0.31749243	8.1000004	3.4082839	1.9911112	5.697825	2.2910638	1.2890133	1.305408	19.031551	11.846449	3.5686612	3	0	0	0	4	32.409	0	0	0	87.574928	23.911806	0	1.06099	0	7.7454643	34.862103	3.9819686	0	71.466629	0	17.643185	0	33.326015	3.3872001	34.862103	33.326015	3.9819686	2.7567475	0	17.643185	7.7454643	68.709885	38.66	0.78979695	151.95163	177.44055	1.283	3.2199347	-83.098778	-353.7851	14.28191	-10.917	10.00599	-6.3736701	26.348951	18.989901	1.2438077	6.4447565	0.023082647	-1.8576914	-0.59949237	0.4967491	1.1279839	0.99395382	5.2009487	3.1009943	-83.400955	-353.26855	-18.82868	-10.90697	10.24874	-6.4849901	0.46415368	790.37854	2.3834219	3.0925369	-74.939209	-342.61563	-2.2085199	-10.5808	9.9840298	-6.4191699	326.19073	199.68619	126.50453	279.41678	46.77393	188.50377	119.42028	73.181656	69.083481	0.61217618	0.38782382	0.85660559	0.14339443	0.57789433	0.36610568	161.41554	1.0570484	0.036245551	2.8656235	0.88129979	0.54556495	131.625
0	[nH0]1[nH0]([nH0]c2ccccc12)c1ccccc1	106.5	8	0.5	1	4	2.7873948	7.4974613	361	20	15	24	33.735336	1.4056391	9	1	0.03846154	16	26	0	1	0.03846154	10	0	8.0377932	6.6961522	4.8088541	3.7380338	0	195.22499	15	0	12	0	0	0	3	0	0	0	17	10.087576	8.0960121	7.432653	5.4663267	0	0.61261392	5.0874629	80	1.6024491	0.87741625	-0.87741625	0.12898675	0.17002484	0	45.088024	13.399102	0	0	0	0	49.019615	61.274521	19.941669	0	0	0	0	1	0.69009	0	0	0.30991003	0	188.72293	130.23581	0	0	58.487129	0	0.87800002	-0.87900001	0.87800002	-0.87900001	0.1287016	0.16951081	1	0.69009	0	0	0.30991003	0	188.72293	130.23581	0	0	58.487129	0	0.1287016	0.16951081	10.173011	4.47259	2.0978148	6.3676848	2.6941707	1.2240962	1.1437087	30.421137	11.818863	5.9329162	2	0	0	0	9	18.842079	0	0	0	142.27646	21.198244	0	2.4205	0	34.980064	0	0	0	0	0	165.83368	0	0	5.8864999	0	34.980064	0	0	7.0450215	158.78867	0	0	30.709999	0.72030222	188.72293	271.03204	2.6760001	0.7321496	-98.725861	-551.36121	158.22572	-9.0680399	9.0680399	-0.90039003	46.122726	12.140571	0.20194997	30.822548	0.000128441	-1.3089434	-0.5700056	3.729068	0.054578014	0.000417703	30.620598	0.60156214	-98.880745	-551.5722	105.41761	-9.01546	9.01546	-0.88985002	0.25064078	1794.2007	3.0315714	1.5883986	-88.629837	-534.64148	123.63429	-9.0776196	9.0776196	-1.15212	407.13309	206.95802	200.17508	407.13309	0	181.70914	175.95389	6.782949	5.7552543	0.50833017	0.49166986	1	0	0.44631386	0.43217781	214.17279	0.95217192	0.0000000752	3.3009868	1.4379712	0.000905011	205.03125
0	O=C1C(C2CCC1(C)C2(C)C)C(c1ccccc1)c1ccccc1	107	8	0.5	1	4	2.8972647	8.9342365	1146	45	12	50	55.939453	1.1187891	26	6	0.11320755	12	53	1	6	0.11320755	40	0	14.828015	14.419767	9.1086607	8.9045362	0	318.45999	24	0	23	0	0	0	0	1	0	0	27	16.949383	15.949383	11.466162	10.888812	0	0.44886449	5.7548876	138	1.657998	1.2781034	-1.2781034	0.11260256	0.23196487	68.246178	42.653858	8.458519	0	0	0	0	21.819706	178.79207	0	0	0	13.566921	0	0.95932412	0.64214325	0.040675879	0.040675879	0.35785675	0	319.97034	214.1787	13.566921	13.566921	119.35856	0	1.281	-1.276	1.281	-1.276	0.11241218	0.23197491	0.95932412	0.64214325	0.040675879	0.040675879	0.35785675	0	319.97034	214.1787	13.566921	13.566921	119.35856	0	0.11241218	0.23197491	17.415638	6.3106575	2.5608466	13.572506	4.8609967	1.9560492	2.7489963	58.618618	29.381382	9.8881149	1	0	0	0	22	13.566921	0	0	0	288.96997	8.458519	0	5.4598999	0	5.6876111	23.862217	0	15.192742	0	4.4107962	176.43184	37.736813	99.978043	9.7835999	23.862217	0	8.8215923	10.781946	0	214.16866	5.6876111	99.978043	17.07	0.65533298	333.53726	485.95145	5.2779999	5.6410775	-156.93387	-1329.2662	90.940147	-6.3483	6.3483	-2.1930101	325.69095	183.1712	0.99411416	86.799667	0.23695323	-1.5143722	-0.59393871	45.450237	0.18808039	10.773911	85.776131	4.902926	-157.22214	-1302.4828	116.95563	-6.6991901	6.6991901	-2.90171	0.6002205	3607.5527	3.3657272	2.7774258	-148.25668	-1308.4185	9.4863005	-9.4106703	9.4106703	0.01055	552.33368	338.75339	213.58028	529.7276	22.606049	433.94308	272.52844	125.1731	161.41464	0.61331296	0.38668707	0.95907176	0.040928248	0.78565389	0.4934127	356.74966	0.9228217	0.32335648	2.7063682	2.0707963	1.5389613	345.09375
0	ON=C(CC)C1=CC2(C)CCC1C2(C)C	107	6	0.5	1	3	2.4825389	7.5428123	324	26	0	36	45.772919	1.27147	21	7	0.1891892	0	37	2	8	0.21621622	35	0	10.170448	9.276021	5.9007692	5.4771624	0	207.317	15	0	13	0	0	0	1	1	0	0	16	11.267585	9.5604782	6.9596553	5.8443003	0	0.59002918	5	84	2.2218316	0.86833292	-0.86833292	0.28401819	0.3060022	81.042336	10.964937	0	0	10.324173	0	0	28.312479	87.245613	10.885262	0	0	11.166143	0	0.91043496	0.57351404	0.046537049	0.089565024	0.42648596	0.043027975	218.45062	137.6095	11.166143	21.490316	102.33144	10.324173	0.87	-0.86799997	0.87	-0.86799997	0.28390804	0.30645162	0.91043496	0.57351404	0.046537049	0.089565024	0.42648596	0.043027975	218.45062	137.6095	11.166143	21.490316	102.33144	10.324173	0.28390804	0.30645162	11.484375	3.5	1.3961219	10.188864	3.0767579	1.2181033	2.0899112	38.784653	22.957348	6.1443768	2	0	0	1	12	10.885262	0	0	0	185.28485	6.6995511	16.965525	3.6091001	0	2.7567475	25.604103	0	4.4107962	22.585438	0	17.643185	56.605217	133.30406	6.3049798	0	19.399862	30.014898	3.185575	0	74.248398	2.7567475	133.30406	32.59	0.65893251	239.94095	314.62555	2.8789999	1.2326897	-107.32048	-730.56836	111.28362	-7.1179299	7.1179299	-1.23123	253.20522	167.25372	-0.29190609	52.584934	0.20440584	-2.4195721	-1.6538686	31.270224	0.046830554	3.5518177	52.875637	0.72618246	-107.56407	-718.40332	178.60916	-8.2617998	8.2617998	-0.13583	0.18262017	1560.4636	2.7435279	1.6878992	-100.34898	-713.78857	106.9939	-7.1978698	7.1978698	-1.5776	429.68573	306.05911	123.62663	382.11392	47.571812	266.27142	107.30792	182.43246	158.9635	0.71228594	0.28771406	0.88928694	0.11071303	0.61968875	0.24973582	258.70593	0.91172183	0.24583736	2.4909878	1.4897513	1.2350813	227.39062
0	O=C(C)c1c[nH0](C)c2ccccc21	107	6	0.5	1	3	2.374434	7.1226959	223	19	9	24	33.931606	1.4138168	11	3	0.12	10	25	1	3	0.12	14	0	7.7422132	6.8867512	4.2491689	3.1160254	0	173.215	13	0	11	0	0	0	1	1	0	0	14	9.4222851	7.8449349	6.1983771	4.3020949	0	0.64772749	4.8073549	68	2.1085539	0.85294974	-0.85294974	0.19007806	0.40915632	76.69355	21.326929	0	8.458519	0	0	0	31.002581	36.764713	0	0	0	13.566921	0	0.92776376	0.43305907	0.07223624	0.07223624	0.56694096	0	174.24629	81.334213	13.566921	13.566921	106.479	0	0.85500002	-0.85299999	0.85500002	-0.85299999	0.18947369	0.40914419	0.92776376	0.43305907	0.07223624	0.07223624	0.56694096	0	174.24629	81.334213	13.566921	13.566921	106.479	0	0.18947369	0.40914419	9.5510206	3.6300001	1.6460905	6.45082	2.3618262	1.037202	1.1719781	28.596724	14.963277	5.2887974	1	0	0	0	9	13.566921	0	0	0	151.25847	15.158071	0	2.7400999	0	7.5867038	0	0	27.047791	0	0	92.504196	0	66.223206	5.3204498	23.862217	1.8990928	0	3.185575	4.7171016	87.787094	5.6876111	66.223206	22	0.69203019	187.81322	250.29977	2.5150001	3.6306	-90.448868	-490.05023	20.421341	-8.6357403	8.6357403	-0.15583	25.860149	3.4662235	0.23455158	20.073988	0.0000559	-1.0336783	-0.2831274	2.4172716	0.66874576	0.18573894	19.839436	3.2767966	-90.651314	-487.84152	6.6023402	-8.6521397	8.6521397	-0.20302001	0.52203691	1125.2612	2.5487893	3.5857716	-83.615013	-478.19086	-1.65622	-8.5834599	8.5834599	-0.24066	368.31339	252.37007	115.94331	337.61252	30.700876	215.77641	98.899643	136.42677	116.87677	0.68520474	0.31479526	0.91664469	0.083355315	0.58585006	0.26852036	203.43575	0.94823027	0.025745178	2.2913682	1.9362861	0.36765698	182.67188
0	O=C(OC=1=C2C=CC=CC2=NC=1c1ccccc1)C	107	8	0.5	1	4	2.8640327	8.2304106	661	28	6	31	44.560535	1.4374366	12	4	0.12121212	6	33	6	4	0.12121212	21	0	10.459863	9.1961527	6.0476198	4.9880338	1	250.27699	19	0	16	0	0	0	1	2	0	0	21	13.242276	10.828063	9.2540197	7.0436769	0	0.51875818	5.3923173	100	1.7329909	1.3196441	-1.3196441	0.20051321	0.20296861	33.752377	38.388474	21.857622	0	0	14.708499	0	24.509808	87.992867	0	0	5.6825762	16.070677	0	0.84992874	0.55257791	0.089533232	0.15007128	0.44742209	0.060538046	206.50114	134.25594	21.753254	36.461754	108.70697	14.708499	1.233	-1.234	1.233	-1.234	0.21978913	0.21393842	0.84992874	0.57830191	0.089533232	0.15007128	0.42169809	0.060538046	206.50114	140.50591	21.753254	36.461754	102.45699	14.708499	0.21978913	0.21393842	13.959184	6.1854935	3.0295858	9.3516932	4.0420856	1.9414307	1.9894918	38.865517	17.312485	7.3709664	2	0	0	0	12	19.249496	0	0	0	176.10197	39.069878	0	3.0383	0	10.502212	34.862103	0	3.185575	26.746059	0	158.78867	0	33.326015	7.3564	34.862103	16.78553	0	13.146105	0	158.78867	10.502212	33.326015	38.66	0.72333193	242.96291	346.00571	3.5899999	3.1006904	-132.612	-837.03864	47.201889	-9.0310202	8.59762	-5.5167699	202.96924	75.253853	-0.96843129	30.504547	2.3197412	-4.6040106	-2.9028673	64.992455	90.550377	32.801514	31.472979	3.0015979	-132.87175	-829.96082	19.106171	-8.9482803	8.5476999	-5.4194598	0.65213978	2474.7656	3.144536	3.0567372	-122.6138	-819.90155	24.24881	-9.1213598	8.7368402	-5.6425099	471.04608	257.29575	213.75034	406.81281	64.233307	339.37311	281.93671	43.54541	57.436398	0.54622203	0.45377797	0.86363691	0.13636309	0.72046685	0.59853315	271.95645	0.98546374	0.10610147	2.9743633	1.7378627	0.96884596	253.96875
0	ClC(=O)c1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)=O	107	7	0.42857143	0.75	4	2.7111807	8.0925169	559	29	6	20	40.928787	2.0464394	2	4	0.2	6	20	4	4	0.2	10	0	9.7664042	4.1547008	4.8743525	2.1547005	1	293.01801	18	0	8	2	0	0	2	6	0	0	18	14.033015	4.878315	8.2517958	2.9663265	0	0.50325835	5.1699252	88	2.9403338	1.6820776	-1.6820776	0.17196384	0.16274126	0	28.841743	4.4170794	0	0	34.938557	0	71.4188	0	0	0	0	94.995941	0	0.44617313	0.70931858	0.40490636	0.55382687	0.29068139	0.14892051	104.67762	166.41473	94.995941	129.93449	68.19738	34.938557	1.681	-1.681	1.681	-1.681	0.17192148	0.16299821	0.44617313	0.70931858	0.40490636	0.55382687	0.29068139	0.14892051	104.67762	166.41473	94.995941	129.93449	68.19738	34.938557	0.17192148	0.16299821	16.055555	6.43787	3.75	13.069399	5.1723399	2.983742	3.7555206	26.785585	7.4544139	5.7298846	2	0	0	0	8	27.133842	0	0	0	103.25403	102.80065	0	2.2609999	0	26.176517	0	101.87002	54.095581	0	0	35.286369	0	83.810783	6.0117798	61.895664	0	101.87002	6.37115	5.513495	35.286369	12.005285	78.297287	125.78	1.1278516	234.61211	259.80188	3	2.6115286	-178.99387	-903.95367	-22.263491	-12.08372	12.08372	-2.83939	50.555321	9.8007574	-12.813765	16.472828	0.24736434	-9.705452	0.93174773	2.9609029	0.73268175	20.141722	29.286592	1.8346574	-177.735	-891.04449	-15.4026	-12.02119	12.02119	-2.9748399	0.94287544	2931.1794	3.162817	3.0119607	-160.0844	-873.51758	-54.742619	-11.81316	11.81316	-2.7686801	420.23328	70.471062	349.76221	191.50389	228.7294	118.46186	587.95026	279.29114	469.48843	0.16769511	0.83230489	0.4557085	0.5442915	0.28189549	1.3991045	234.14664	1.4591621	0.070120603	2.2539394	1.6984886	0.5968498	200.8125
0	FC(F)(F)C(C(=O)Nc1[nH0]c(C)ccc1)C(F)(F)F	107	8	0.5	1	4	2.9299452	8.2186832	694	27	6	27	53.652908	1.9871447	8	6	0.22222222	6	27	1	6	0.22222222	20	0	9.4326496	5.809401	4.8952737	2.6100423	0	286.17499	19	0	10	0	6	0	2	1	0	0	19	14.844935	6.4307213	8.5148735	3.3045304	0	0.48546076	5.2479277	96	2.7051032	1.9729303	-1.9729303	0.2076111	0.15726224	19.495708	17.061544	11.190562	8.6190128	12.949531	0	18.091003	43.257484	12.254904	0	71.451813	5.6825762	13.566921	0.13689101	0.7842772	0.62607747	0.082933597	0.21572281	0.37392253	0.13278921	183.33104	146.35059	19.386389	50.426922	87.407364	31.040535	1.974	-1.976	1.974	-1.976	0.2077001	0.15688258	0.7842772	0.62607747	0.082933597	0.21572281	0.37392253	0.13278921	183.33104	146.35059	19.386389	50.426922	87.407364	31.040535	0.2077001	0.15688258	17.052631	6.1854935	5.1199999	13.26151	4.7378135	3.8753278	3.3068717	29.278343	18.901655	5.4071002	2	0	0	1	13	19.249496	0	0	5.6825762	168.5853	30.839645	0	3.06932	0	55.574097	23.862217	0	7.1675434	0	0	52.929554	0	125.41461	5.3203702	23.862217	106.54621	19.929829	2.7567475	20.338671	52.929554	5.2587838	33.326015	41.990002	1.0284457	233.75795	278.25967	1.97352	4.1313119	-218.41568	-1123.8982	-307.47208	-9.4237099	9.4237099	-0.51372999	30.070208	8.5335417	-12.678552	11.412662	0.002525672	-7.0479398	-0.024717398	1.1752716	1.3004885	8.9709234	24.091213	4.3074379	-217.06575	-1112.7369	-295.89246	-9.4951096	9.4951096	-0.69726002	0.7071569	3105.7395	3.2943268	4.2991447	-198.1857	-1076.3136	-328.55078	-9.4398899	9.4398899	-0.67855	434.13116	168.55446	265.57669	396.9599	37.171261	332.7265	524.77954	97.02224	192.05305	0.388257	0.61174303	0.91437781	0.085622191	0.76641929	1.2088041	242.42851	1.4280857	0.054093264	3.2097425	1.4207582	0.74652058	200.39062
0	O=C(OC)NCCc1ccccc1NC(=O)C	107	10	0.5	1	5	3.1531155	7.8570614	590	20	6	33	52.690567	1.5966839	16	9	0.27272728	6	33	2	9	0.27272728	25	0	9.9483595	7.7236147	5.3050776	3.1809037	0	236.271	17	0	12	0	0	0	2	3	0	0	17	12.673362	8.552042	8.130229	4.1354284	0	0.52255934	5.0874629	76	2.2822356	1.7173526	-1.7173526	0.20988068	0.19314198	93.494911	29.857702	0	17.238026	12.949531	0	19.199511	23.164757	36.764713	0	0	13.566921	13.566921	2.7775381	0.76365185	0.34214589	0.11391316	0.23634815	0.65785414	0.12243498	200.52011	89.840851	29.911381	62.060421	172.73969	32.14904	1.717	-1.717	1.717	-1.717	0.20966803	0.19336051	0.76365185	0.34214589	0.11391316	0.23634815	0.65785414	0.12243498	200.52011	89.840851	29.911381	62.060421	172.73969	32.14904	0.20966803	0.19336051	15.058824	8.1632652	5.9281664	11.552552	6.1498284	4.4015985	4.1791892	36.394688	22.643312	6.5467381	2	0	0	2	9	27.133842	0	0	11.365152	166.6174	41.352348	0	1.54347	18.01075	30.58617	34.862103	18.439579	3.185575	54.252274	0	70.572739	0	59.944977	6.4857402	58.724319	0	18.01075	3.185575	20.767498	89.441139	31.014997	68.709885	67.43	0.73595893	262.58054	321.0383	0.99400002	5.0263214	-135.82439	-784.34784	-99.673813	-9.10145	9.10145	-0.11241	44.895847	13.738301	-7.1220555	23.340588	0.071186781	-3.97311	0.53009409	3.1151226	0.53962046	4.1005549	30.462645	5.1550598	-136.24142	-779.61292	-90.891373	-9.2320004	9.2320004	-0.30895999	0.70756847	3357.3025	3.7695546	5.0957136	-124.6463	-768.67212	-106.32583	-9.0457201	9.0457201	-0.23635	482.28922	344.75443	137.53481	378.26904	104.02019	591.94336	236.14726	207.2196	355.79608	0.71482921	0.28517079	0.78431988	0.21568011	1.2273617	0.48963827	269.92017	1.0090986	0.032103866	3.5801528	1.6822635	0.64147568	234.14062
0	Nc1ccccc1NNc1ccccc1	107	9	0.44444445	0.80000001	5	2.9578743	7.4788661	404	18	12	28	38.725784	1.3830637	13	4	0.13793103	12	29	0	4	0.13793103	17	0	8.2735023	6.6961522	4.7767091	3.7380338	1	199.25699	15	0	12	0	0	0	3	0	0	0	16	10.510225	8.0960121	7.3601732	5.4663267	0	0.59002918	5	72	1.679095	1.2139938	-1.2139938	0.12117582	0.24791458	20.098654	38.388474	34.476051	0	0	0	0	49.019615	61.274521	0	0	7.7507091	0	6.6511192	0.93383312	0.57289559	0.066166893	0.066166893	0.42710441	0	203.25731	124.69596	14.401829	14.401829	92.963181	0	1.2130001	-1.214	1.2130001	-1.214	0.12118714	0.24794069	0.93383312	0.57289559	0.066166893	0.066166893	0.42710441	0	203.25731	124.69596	14.401829	14.401829	92.963181	0	0.12118714	0.24794069	11.484375	5.915	3.5	8.1245642	4.070169	2.3539591	2.2045565	33.08831	13.551691	6.1075778	0	0	0	3	9	0	0	0	36.584568	142.27646	20.098654	0	2.7077999	32.897186	35.776459	0	0	0	0	0	158.78867	0	8.2702427	6.4541798	0	0	0	0	44.0467	191.68585	0	0	50.080002	0.68643659	217.65915	290.27737	2.3199999	1.6684798	-101.22792	-595.89044	87.286827	-7.9777699	7.9777699	0.36783999	63.648621	11.193301	0.65710193	32.698433	0.085727833	0.44505531	-0.36747143	3.2286201	0.98321211	16.810009	32.041328	1.5044614	-101.36764	-594.93884	89.573891	-8.1894999	8.1894999	0.1646	0.05580648	1964.675	3.1400645	1.4329808	-91.36412	-577.58154	83.882401	-7.9965901	7.9965901	0.23284	426.48889	257.09546	169.39343	412.84384	13.645056	311.85681	205.64363	87.702034	106.21318	0.60281867	0.39718133	0.96800607	0.031993929	0.73121905	0.48217815	237.59947	0.97787344	0.085240409	3.1373725	1.3140315	0.91598606	203.76562
0	O=[N+]([O-])c1ccccc1C=C([N+](=O)[O-])c1ccccc1	107	9	0.44444445	0.80000001	5	3.0091548	8.3767138	800	29	12	30	50.684467	1.6894822	10	4	0.12903225	12	31	3	5	0.16129032	16	0	10.300923	7.7735028	5.7428946	4.5653839	0	270.24399	20	0	14	0	0	0	2	4	0	0	21	14.53517	9.3804693	9.5922241	6.6161566	0	0.48464775	5.3923173	98	1.9933147	1.4771961	-1.4771961	0.18883522	0.17486779	24.509808	55.127007	0	0	0	13.399102	0	36.764713	61.274521	0	0	0	67.862099	0	0.68617415	0.64070088	0.26207933	0.31382585	0.35929909	0.051746525	177.67604	165.90132	67.862099	81.2612	93.035919	13.399102	1.48	-1.476	1.48	-1.476	0.18851352	0.17479675	0.68617415	0.64070088	0.26207933	0.31382585	0.35929909	0.051746525	177.67604	165.90132	67.862099	81.2612	93.035919	13.399102	0.18851352	0.17479675	16.371881	7.8520408	4.4963264	10.803572	5.056282	2.8437755	2.7312951	36.715931	13.44407	7.2138395	0	0	0	0	14	0	0	0	0	170.55809	81.2612	0	3.3696001	0	14.171232	0	101.87002	6.37115	0	0	161.54541	17.643185	2.7567475	7.4403801	14.171232	0	101.87002	6.37115	5.513495	158.78867	17.643185	0	91.639999	0.80765188	258.93726	334.60455	4.4569998	4.4590783	-156.87228	-958.13098	80.687012	-10.12744	10.12744	-1.13406	70.596191	7.0361242	-2.6504762	35.316113	0.019178718	-7.8458309	1.07805	3.224678	0.91907054	23.922047	37.966587	4.5830884	-157.19711	-952.1604	94.239792	-9.9021997	9.9021997	-1.2136	1.1728841	2870.0293	3.2588558	4.4015379	-143.30139	-935.16083	55.369942	-10.17646	10.17646	-1.29996	467.72562	212.15944	255.56619	337.49243	130.23318	313.99597	377.2157	43.406754	63.21973	0.45359805	0.54640192	0.72156072	0.27843928	0.67132515	0.80648929	275.2225	1.1277788	0.077756539	3.2401965	1.4956321	0.90352422	239.625
0	c1ccc2Cc3ccccc3Cc2c1	107.5	7	0.42857143	0.75	4	2.5695729	7.3165565	279	21	12	26	25.888914	0.99572748	12	0	0	12	28	0	0	0	16	0	8.0330153	8.0330153	5.0689139	5.0689139	0	180.25	14	0	14	0	0	0	0	0	0	0	16	9.3804693	9.3804693	6.932653	6.932653	0	0.64206427	5	76	1.7016906	0.63988978	-0.63988978	0.096965082	0.096071191	17.061544	34.123089	0	0	0	0	0	26.236786	98.03923	0	0	0	0	0	1	0.70828426	0	0	0.29171574	0	175.46065	124.27602	0	0	51.184631	0	0.63999999	-0.63999999	0.63999999	-0.63999999	0.096874997	0.095312499	1	0.70828426	0	0	0.29171574	0	175.46065	124.27602	0	0	51.184631	0	0.096874997	0.095312499	9.2421875	3.8677685	1.76	6.3596392	2.5762124	1.1432217	1.1702701	32.641518	13.118484	5.9079299	0	0	0	0	14	0	0	0	0	166.9191	0	0	3.18154	0	0	0	0	12.7423	37.736813	0	141.14548	0	0	5.8495998	0	0	0	12.7423	0	178.88228	0	0	0	0.64650667	175.46065	278.80609	4.3717999	0.017320508	-84.879028	-502.08493	38.59341	-8.9693699	8.9693699	0.45695999	38.714687	1.7532152	0.19606517	34.25824	0.0000255	0.069661684	0.16537344	3.4849269	0.15310681	-0.94709271	34.062172	0.005744563	-84.9561	-499.26852	36.93811	-9.1046696	9.1046696	0.16714001	0.000170294	1398.9852	2.7859218	0.013453624	-79.932449	-492.34756	38.397011	-9.0512695	9.0512695	0.32791001	393.47467	223.11446	170.36023	393.47467	0	142.79324	109.03055	52.754215	33.762695	0.56703633	0.43296364	1	0	0.36290327	0.27709675	205.21596	0.86665159	0.015942594	2.7624452	1.5832306	0.34879735	207.98438
0	N1=NC(C=C1c1ccccc1)c1ccccc1C	107.5	10	0.5	1	5	3.0741377	8.0239334	624	25	12	31	39.474369	1.2733668	13	3	0.090909094	12	33	2	3	0.090909094	19	0	10.16793	9.2735023	5.9625978	5.3153839	0	233.29399	18	0	16	0	0	0	2	0	0	0	20	12.372033	10.957819	8.8433371	7.5268402	0	0.53921634	5.321928	94	1.5453357	0.95943218	-0.95943218	0.16930361	0.17522673	15.004698	49.353413	0	6.6995511	0	0	0	35.419662	110.29414	0	18.842079	0	0	0	1	0.69841433	0	0	0.30158564	0	235.61354	164.55588	0	0	71.057663	0	0.95999998	-0.95999998	0.95999998	-0.95999998	0.16875	0.175	1	0.69841433	0	0	0.30158564	0	235.61354	164.55588	0	0	71.057663	0	0.16875	0.175	13.005	5.9698215	2.9629629	8.4984856	3.7928009	1.8433825	1.7907258	39.028309	15.531691	7.3222966	2	0	0	0	15	18.842079	0	0	0	200.81857	6.6995511	0	4.38201	0	0	0	3.9819686	9.5567245	33.326015	0	179.18858	0	33.326015	7.2799001	0	33.326015	3.9819686	9.5567245	2.7567475	176.43184	0	33.326015	24.719999	0.6805436	235.61354	342.80536	5.2600002	3.8171248	-114.35538	-718.97552	153.46301	-9.3311396	8.71387	-5.6126099	59.488392	17.319857	0.59927732	34.22604	0.008031997	-1.9511572	-0.59199488	4.3237062	0.059141189	4.2027502	33.626762	3.8089576	-114.50243	-712.23578	119.12919	-9.2879896	8.8329401	-5.6422	0.56598157	2781.1545	3.4527154	3.7628469	-104.79747	-701.31458	136.14175	-9.45508	8.8359699	-5.7558198	466.09268	241.57701	224.51567	466.09268	0	231.91393	215.53503	17.06134	16.378887	0.5183025	0.48169747	1	0	0.49757043	0.46242958	264.96225	0.96340275	0.093704045	3.4939249	1.2675058	1.0695294	242.15625
0	O=[N+]([O-])c1cccc(c1)c1ccc(cc1)C(=O)C	107.5	10	0.5	1	5	3.1352224	8.0172539	644	26	12	29	44.769844	1.5437877	11	4	0.13333334	12	30	2	4	0.13333334	16	0	9.790761	8.1188021	5.4356136	4.6427345	0	241.24599	18	0	14	0	0	0	1	3	0	0	19	13.120955	9.5436058	8.575387	6.5100031	0	0.52150291	5.2479277	90	1.8319464	1.156063	-1.156063	0.23502517	0.25288922	39.514507	38.151123	0	8.458519	0	6.6995511	0	23.164757	73.529427	0	0	0	47.497971	0	0.77133375	0.608365	0.20039997	0.22866623	0.391635	0.028266259	182.81833	144.19215	47.497971	54.197521	92.8237	6.6995511	1.155	-1.155	1.155	-1.155	0.23549783	0.25281385	0.77133375	0.608365	0.20039997	0.22866623	0.391635	0.028266259	182.81833	144.19215	47.497971	54.197521	92.8237	6.6995511	0.23549783	0.25281385	14.409972	6.43787	3.75	9.586792	4.1693964	2.3805001	2.2206187	35.480724	14.239277	6.8065243	1	0	0	0	13	13.566921	0	0	0	166.53006	49.089119	0	3.4644001	0	12.773228	0	50.935009	27.047791	0	0	147.51663	0	36.082764	6.8536901	30.947832	0	50.935009	3.185575	9.1278973	141.14548	5.6876111	33.326015	62.889999	0.75915313	237.01585	317.78305	3.691	6.2570229	-134.77846	-762.33344	15.25369	-9.8729095	9.8729095	-1.22198	55.562267	5.4906502	-2.3595617	39.751743	0.00183611	-5.7288699	0.89402187	4.492548	0.18759045	4.931469	42.111305	6.1665344	-135.04048	-757.85132	29.51902	-9.7666998	9.7666998	-1.33198	1.4042784	3411.1306	3.7602708	6.1818967	-124.36589	-744.55652	-0.94485998	-9.9503498	9.9503498	-1.26542	459.84869	236.11365	223.73503	343.13736	116.71133	272.71127	258.41397	12.378623	14.297309	0.51345944	0.48654056	0.74619621	0.25380376	0.59304565	0.56195432	256.00903	1.0748917	0.042352214	3.5445743	1.3980076	0.72946107	224.4375
0	O=C(OC1CCC2C3CCC4CC(CCC4(C)C3CCC21C)=C(C)C)C	107.5	13	0.46153846	0.85714287	7	3.3630266	9.100297	1566	52	0	64	72.539658	1.1334321	38	7	0.10447761	0	67	2	8	0.11940298	65	0	17.567209	16.750711	11.079021	10.43507	1	358.56598	26	0	24	0	0	0	0	2	0	0	29	18.689871	16.982763	12.253692	10.859844	0	0.42228913	5.8579812	150	1.5300847	1.4501801	-1.4501801	0.17881399	0.21482106	176.56696	9.1703148	0	0	0	14.708499	0	115.80717	41.912434	0	0	0	13.566921	2.503756	0.91775465	0.46438679	0.042942621	0.08224535	0.53561318	0.039302733	343.45688	173.79028	16.070677	30.779177	200.44577	14.708499	1.45	-1.45	1.45	-1.45	0.1786207	0.21517241	0.91775465	0.46438679	0.042942621	0.08224535	0.53561318	0.039302733	343.45688	173.79028	16.070677	30.779177	200.44577	14.708499	0.1786207	0.21517241	19.322235	6.8052931	3.0413222	18.06856	6.3460102	2.8304155	4.4101253	69.182137	44.415867	10.602195	1	0	0	0	23	13.566921	0	0	0	311.02844	17.212255	0	6.2972002	0	7.7454643	41.330753	0	17.643185	6.37115	0	0	169.81564	166.63008	10.5655	34.862103	0	17.643185	12.839799	0	169.81564	7.7454643	166.63008	26.299999	0.65128624	374.23605	550.55054	5.5500002	4.1426315	-183.82829	-1695.1621	-126.39304	-8.9812002	8.9812002	1.13945	107.22723	30.109716	-2.2053525	53.669846	0.003065779	-2.7792773	0.36640576	11.47389	0.059431858	11.604314	55.875198	3.8484259	-184.38109	-1669.147	-66.438957	-9.49753	9.49753	0.62370998	0.78243303	6211.9121	4.1622496	4.0008392	-174.29568	-1677.2556	-126.18391	-9.1202602	9.1202602	0.99317998	618.67004	470.37137	148.29866	567.26526	51.404781	682.03851	215.03305	322.07272	467.00546	0.76029444	0.23970558	0.91691083	0.083089173	1.1024269	0.34757307	413.84958	0.90035403	0.11426682	3.8633761	1.6540034	1.3059515	398.25
0	Brc1ccc(cc1)c1oc(cc1)C=C1C=C(OC1=O)CC(C)C	107.5	14	0.5	1	7	3.543607	8.7143803	1351	30	11	40	57.924744	1.4481187	17	6	0.14285715	11	42	3	7	0.16666667	28	0	14.591965	11.403259	8.3058548	6.3032537	0	373.246	23	1	19	0	0	0	0	3	0	0	25	16.396976	12.982763	11.00804	8.2203465	0	0.45137304	5.643856	120	1.4339421	1.4653983	-1.4653983	0.20381007	0.31077626	42.84922	44.790146	16.917038	0	0	14.708499	0	82.230736	105.63001	0	0	0	16.070677	2.503756	0.89781111	0.63381988	0.057029255	0.10218889	0.36618015	0.045159642	292.41714	206.43518	18.574432	33.282932	119.26491	14.708499	1.465	-1.4630001	1.465	-1.4630001	0.20409556	0.31100479	0.89781111	0.63381988	0.057029255	0.10218889	0.36618015	0.045159642	292.41714	206.43518	18.574432	33.282932	119.26491	14.708499	0.20409556	0.31100479	17.811199	7.9200001	4.7593293	14.434558	6.3531756	3.7882512	3.9871862	50.23148	24.664518	9.4030714	1	0	0	0	16	13.566921	0	0	0	253.59602	45.091568	0	5.6525998	0	7.7454643	34.862103	0	9.8596172	17.93635	0	135.19179	36.511589	112.60612	9.4174995	44.36945	0	4.4107962	13.877824	11.689501	142.3707	25.388649	112.60612	39.439999	0.83586347	325.7001	446.53943	5.5710001	3.279424	-172.52754	-1106.0762	-14.38919	-8.5434799	8.5434799	-1.28775	45.00452	21.777191	-2.8249454	25.428394	0.038078517	-3.8619127	-0.32399905	3.4809811	0.20387119	-5.3961263	28.25334	3.1985252	-172.67604	-1100.6296	-39.106098	-8.6218996	8.6218996	-1.22646	0.56028789	10902.406	5.4046006	3.1803927	-162.42461	-1089.7371	-30.322901	-8.6386204	8.6386204	-1.27198	615.90887	319.73398	296.17487	555.85059	60.058262	468.41031	433.30383	23.559126	35.106468	0.51912552	0.48087451	0.90248841	0.097511604	0.76051885	0.7035194	361.95926	1.1415887	0.02854649	4.9863534	1.4462389	0.84247959	326.95312
0	O=C(Oc1[nH0]c([nH0][nH0]1c1ccccc1)C1CCCCC1)C	107.5	10	0.5	1	5	3.1019437	8.5093336	921	29	11	40	61.411613	1.5352904	19	5	0.11904762	11	42	1	5	0.11904762	30	0	12.157773	9.9996357	7.4462619	5.5158553	1	285.34698	21	0	16	0	0	0	3	2	0	0	23	14.656489	10.957819	10.237184	6.5436769	0	0.48250595	5.523562	108	1.6384538	1.5330756	-1.5330756	0.181963	0.17272899	78.463081	28.026482	0	11.190562	0	32.14904	0	41.912434	62.868652	9.4210396	5.6825762	2.503756	13.566921	0	0.83127248	0.47572684	0.05623354	0.16872752	0.52427316	0.11249398	237.56483	135.95538	16.070677	48.219719	149.82916	32.14904	1.536	-1.533	1.536	-1.533	0.18164062	0.17286366	0.83127248	0.47572684	0.05623354	0.16872752	0.52427316	0.11249398	237.56483	135.95538	16.070677	48.219719	149.82916	32.14904	0.18164062	0.17286366	15.879017	7.5130072	4.0500002	11.925219	5.5549669	2.9587052	3.1544857	45.733067	26.944933	8.1528215	3	0	0	0	12	28.670536	0	0	0	189.70193	52.542912	0	3.2402999	10.999887	42.970573	23.862217	0	2.3279202	0	4.4107962	90.972672	94.342026	37.711788	7.8494	23.862217	46.224995	0	11.12449	2.7567475	182.55795	7.7454643	33.326015	57.009998	0.72569627	285.78455	393.20444	2.7349999	1.7243605	-154.79266	-1067.4316	17.37529	-9.1050596	9.1050596	-0.39271	44.220341	20.069115	-4.0700364	30.628565	0.007035367	-0.37228677	-0.54862154	3.4954884	0.23177704	-9.4312382	34.698601	1.0998564	-155.25098	-1060.2296	-26.709539	-9.1454601	9.1454601	-0.49465001	0.60654145	3809.4475	3.6537964	1.0005164	-141.45259	-1045.2054	-23.66371	-9.3112698	9.3112698	-0.64016998	537.8847	370.10901	167.77568	473.41559	64.469101	568.48743	257.2001	202.33333	311.28732	0.68808246	0.31191757	0.88014328	0.11985674	1.0568947	0.47816962	314.68384	1.006515	0.06937062	3.4994562	1.9975009	0.92169738	283.5
0	NC(c1ccccc1)=C(N)c1ccccc1	107.5	9	0.44444445	0.80000001	5	2.9087234	7.6952562	448	22	12	30	38.60078	1.2866926	14	4	0.12903225	12	31	1	5	0.16129032	18	0	8.9282036	7.7735028	5.1487174	4.5713673	0	210.28	16	0	14	0	0	0	2	0	0	0	17	11.380469	9.3804693	7.7876935	6.6329932	0	0.56510133	5.0874629	78	1.8527932	1.1931251	-1.1931251	0.10391394	0.25187227	13.399102	42.653858	34.476051	0	0	0	0	4.4170794	122.54904	0	0	0	0	13.302238	0.94236398	0.60775542	0.057636008	0.057636008	0.39224458	0	217.49513	140.26836	13.302238	13.302238	90.529015	0	1.192	-1.194	1.192	-1.194	0.10402685	0.25209379	0.94236398	0.60775542	0.057636008	0.057636008	0.39224458	0	217.49513	140.26836	13.302238	13.302238	90.529015	0	0.10402685	0.25209379	12.456747	6.0743804	3.25	8.5233278	4.0398445	2.1155355	2.1520574	36.175102	13.984898	6.6661153	0	0	0	2	12	0	0	0	35.484978	162.50203	13.399102	0	2.4298	65.794373	0	0	0	6.37115	0	0	181.94534	0	0	6.8072801	0	0	0	6.37115	71.307869	176.43184	0	0	52.040001	0.66514164	230.79738	316.14316	3.3239999	0.41555506	-103.99353	-654.50708	64.772163	-7.9582701	7.9582701	0.41172001	60.225922	9.0140295	0.62923604	33.531429	0.003500521	0.092849024	0.16370593	3.5045044	0.090403125	14.008752	32.902195	1.1043224	-104.12593	-650.17181	64.51461	-8.4582195	8.4582195	0.14548001	0.099490114	1609.0416	2.7662067	0.27034238	-95.308708	-639.60999	63.93029	-8.0783005	8.0783005	0.28435999	431.61435	284.98914	146.62518	412.19516	19.419191	339.70706	175.07048	138.36397	164.6366	0.66028655	0.33971342	0.95500803	0.044991996	0.78706157	0.40561783	255.73933	0.933411	0.33282739	2.2097168	1.9150627	1.2748121	225.28125
0	N1=NC(C)=CC1C	107.5	4	0.5	1	2	1.7170408	5.2595143	41	4	0	14	20.041843	1.4315603	7	2	0.14285715	0	14	2	2	0.14285715	12	0	4.4717774	3.5773504	2.2245638	1.5773503	1	95.125	7	0	5	0	0	0	2	0	0	0	7	5.276021	3.8618073	3.2876937	1.9711971	0	0.86312056	3.8073549	32	2.3387902	0.36424261	-0.36424261	0.14225826	0.43449241	43.256805	12.254904	0	0	0	0	0	37.495354	0	0	18.842079	0	0	0	1	0.50369126	0	0	0.49630874	0	111.84914	56.337433	0	0	55.511707	0	0.41600001	-0.41600001	0.41600001	-0.41600001	0.3125	0.41826922	1	0.61325759	0	0	0.38674238	0	111.84914	68.592339	0	0	43.256805	0	0.3125	0.41826922	5.1428571	1.8518518	1.1851852	3.5537977	1.186264	0.69569856	0.60224885	15.667551	8.9724493	2.7930284	2	0	0	0	3	18.842079	0	0	0	74.625397	13.399102	0	1.04109	0	5.513495	0	0	0	33.326015	18.868406	0	0	66.652031	3.0518	0	33.326015	0	0	18.868406	0	5.513495	66.652031	24.719999	0.69289255	111.84914	137.28679	0.792	3.5019317	-49.769432	-197.97505	83.562088	-10.23993	9.2764397	-5.6736102	53.000374	28.227896	-0.88606656	0.88476115	0.0000204	-0.49610117	-7.6918626	28.428627	37.531914	3.1509347	1.7708278	3.2143059	-49.930927	-198.27399	50.946831	-10.38144	9.6743803	-5.9773502	0.60552531	312.77142	1.8132855	3.599174	-44.34848	-190.25697	65.835907	-10.17928	9.3594599	-5.8196702	276.31772	179.47707	96.84066	276.31772	0	65.509132	35.25	82.636406	30.259129	0.64953148	0.35046849	1	0	0.23707899	0.12757054	130.48183	0.93560779	0.048268333	2.1665583	0.90867066	0.47599405	101.67188
0	O=C(OC(=O)C(=Cc1ccccc1)Cc1ccccc1)C(=Cc1ccccc1)Cc1ccccc1	107.8	14	0.5	1	7	3.6782796	10.008245	3912	48	24	61	74.808655	1.2263714	26	10	0.15625	24	64	4	12	0.1875	36	0	19.340664	18.115919	11.528145	10.711649	1	458.55698	35	0	32	0	0	0	0	3	0	0	38	24.296473	21.589365	17.169836	15.198639	0	0.33549348	6.2479277	174	1.3689165	2.1699386	-2.1699386	0.13709947	0.11939667	38.881248	93.838493	0	0	0	29.416998	0	33.343967	245.09808	0	0	2.503756	27.133842	0	0.87440974	0.65518695	0.063029699	0.12559025	0.34481305	0.062560558	411.16177	308.07965	29.637598	59.054596	162.13673	29.416998	2.168	-2.1689999	2.168	-2.1689999	0.13699262	0.11940987	0.87440974	0.65518695	0.063029699	0.12559025	0.34481305	0.062560558	411.16177	308.07965	29.637598	59.054596	162.13673	29.416998	0.13699262	0.11940987	28.01939	15.421075	9.6711111	18.866224	10.252234	6.3704391	5.5263128	76.062614	32.255383	14.201502	2	0	0	0	30	27.133842	0	0	0	392.65512	31.920755	0	6.7087402	0	15.490929	58.724319	0	12.7423	44.10796	0	352.86368	35.286369	0	14.0229	58.724319	0	0	19.113449	0	390.60049	50.777298	0	43.369999	0.6839636	470.21637	670.44061	8.3620005	4.2803378	-234.75337	-2124.9436	17.95826	-9.4427004	9.4427004	-0.092990004	101.14532	7.1541848	-1.0114989	68.113106	0.072826624	-4.2978029	0.67000377	6.352622	0.95725054	18.782585	69.124603	4.257287	-235.13026	-2087.1248	13.07848	-9.3330898	9.3330898	-0.057379998	0.71876949	8915.7812	4.4094357	4.1213417	-219.8676	-2095.3826	14.59032	-9.6050901	9.6050901	-0.10609	739.86853	426.7525	313.116	700.98602	38.882488	925.1994	679.14862	113.63648	246.05077	0.57679504	0.42320496	0.94744676	0.052553244	1.2504916	0.91793156	515.11499	0.97571802	0.13735852	3.6647403	2.8292322	1.3582228	469.96875
0	O=C(c1ccc(cc1)c1ccccc1)c1ccc(OC)c(OC)c1	108	14	0.5	1	7	3.5383101	8.8432255	1476	38	18	42	54.425129	1.2958364	18	7	0.15909091	18	44	1	7	0.15909091	25	0	13.652948	12.428204	7.6489539	6.2200847	0	318.37198	24	0	21	0	0	0	0	3	0	0	26	16.940947	14.526733	11.723877	8.9158163	0	0.43739632	5.7004399	122	1.4744879	1.6077185	-1.6077185	0.12018298	0.21480198	54.412395	76.776947	16.917038	8.458519	0	0	0	41.181789	110.29414	0	0	0	13.566921	5.0075121	0.94313055	0.52064425	0.056869458	0.056869458	0.47935575	0	308.04083	170.05035	18.574432	18.574432	156.5649	0	1.6059999	-1.605	1.6059999	-1.605	0.12017435	0.21495327	0.94313055	0.52064425	0.056869458	0.056869458	0.47935575	0	308.04083	170.05035	18.574432	18.574432	156.5649	0	0.12017435	0.21495327	18.781065	9.087347	4.6011772	13.098154	6.2294884	3.1152124	3.3997834	51.368275	24.467726	9.5641327	1	0	0	0	18	13.566921	0	0	0	269.85297	30.38307	0	4.6018	21.999775	5.6876111	0	0	30.233366	70.767738	0	218.08936	0	10.486856	9.4856501	23.862217	21.999775	0	16.858006	6.37115	211.71822	5.6876111	70.767738	35.529999	0.70032382	326.61526	454.60684	5.07974	2.3701549	-168.93413	-1161.8289	-25.905439	-9.0216303	9.0216303	-0.53922999	100.03933	15.351995	2.1604333	62.145344	0.036680412	-3.8058653	1.2558223	5.8009005	0.19431885	15.448586	59.984913	2.0068471	-169.28731	-1151.447	-32.351429	-8.9619303	8.9619303	-0.44716001	0.29753929	6427.2749	4.4930992	2.2496512	-158.03761	-1142.6288	-28.474461	-9.1337204	9.1337204	-0.58570999	598.52209	388.53201	209.99011	560.35736	38.164749	623.98242	337.03412	178.5419	286.94827	0.64915228	0.35084769	0.93623501	0.063764982	1.0425386	0.56311059	351.53088	1.0170614	0.040897641	4.593215	1.7118796	0.92889351	313.03125
0	O=C1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)O)C4(C)C(O)CC32)C1	108	14	0.5	1	7	3.4271033	9.3224316	1901	57	0	66	81.469666	1.2343888	38	9	0.13043478	0	69	2	9	0.13043478	67	0	17.823444	16.11252	11.59098	10.700926	0	390.564	28	0	24	0	0	0	0	4	0	0	31	20.26722	16.26722	13.174412	10.86501	0	0.39893496	5.9541965	160	1.5553155	1.9822987	-1.9822987	0.13095734	0.19735667	175.39246	9.1703148	8.458519	0	20.648346	14.708499	0	60.909191	56.243034	0	0	0	27.133842	15.535081	0.79900587	0.41169873	0.109915	0.2009941	0.5883013	0.091079108	310.17352	159.82115	42.668922	78.025764	228.37813	35.356846	1.983	-1.98	1.983	-1.98	0.13111447	0.19747475	0.79900587	0.41169873	0.109915	0.2009941	0.5883013	0.091079108	310.17352	159.82115	42.668922	78.025764	228.37813	35.356846	0.13111447	0.19747475	21.240376	7.6018324	3.3525095	19.8717	7.0938044	3.1227741	5.0344982	70.786133	43.457867	10.894286	4	0	0	3	22	13.566921	0	0	0	268.02005	23.167019	40.700764	4.6861	25.385227	13.433075	54.193081	25.385227	26.464777	0	0	0	188.68405	99.978043	10.76476	47.724434	25.385227	51.850002	6.4686494	0	188.68405	13.433075	99.978043	74.599998	0.69247204	388.19928	564.0141	4.3340001	3.8416779	-211.65744	-1944.1515	-227.68945	-10.31752	10.31752	0.85816002	113.40779	28.954651	-2.1756964	52.057774	0.28274098	-6.9832568	0.66824871	13.482194	0.07510832	17.962185	54.233471	3.8860183	-212.3297	-1911.5392	-149.66982	-10.59906	10.59906	0.67058998	0.71099216	7250.0132	4.3084722	3.6033995	-199.78615	-1922.2072	-218.68042	-10.50048	10.50048	0.79710001	610.32489	441.85852	168.46637	451.44186	158.88303	876.20544	333.56342	273.39215	542.64203	0.72397262	0.27602735	0.73967469	0.26032534	1.4356377	0.54653418	421.18924	0.97966278	0.11939839	3.6974568	1.6951559	1.2776219	398.67188
0	N(=Nc1cc(c(N=Nc2ccccc2)cc1C)C(C)C)c1ccccc1	108	15	0.46666667	0.875	8	3.6171608	9.0921659	1856	37	18	48	63.863209	1.3304836	22	8	0.16	18	50	2	10	0.2	30	0	15.294408	13.505553	8.713871	7.4194436	0	342.44598	26	0	22	0	0	0	4	0	0	0	28	18.35516	15.526733	12.63103	9.9980373	0	0.41210872	5.8073549	130	1.4761176	1.3659476	-1.3659476	0.065851867	0.10930306	42.653858	77.982834	0	0	0	0	0	96.694183	111.02478	37.684158	0	0	0	0	1	0.67042738	0	0	0.32957262	0	366.03983	245.40312	0	0	120.6367	0	1.369	-1.37	1.369	-1.37	0.06574142	0.10875913	1	0.67042738	0	0	0.32957262	0	366.03983	245.40312	0	0	120.6367	0	0.06574142	0.10875913	20.727041	10.518627	6.2608695	14.160851	7.0670018	4.156146	3.8490291	57.789448	26.690554	10.635861	4	0	0	0	18	37.684158	0	0	0	284.55292	26.798204	0	7.9492202	0	0	0	0	6.37115	66.652031	4.4107962	211.71822	0	111.00504	10.6504	0	66.652031	0	10.781946	11.02699	211.71822	0	99.978043	49.439999	0.67875421	366.03983	504.52133	7.4289999	0.32646438	-171.01434	-1287.1021	160.02734	-8.8294497	8.8294497	-0.43483001	73.005737	3.3978667	-1.1500999	54.609619	0.045312908	2.3048427	0.035141688	6.2641406	0.88154387	8.653656	55.75972	0.30923292	-171.28854	-1283.7238	127.57807	-8.9389095	8.9389095	-0.56410998	0.023347411	7581.2378	4.7051558	0.22776742	-155.74437	-1260.0884	136.06874	-8.9001503	8.9001503	-0.47946	678.6416	395.2309	283.41074	678.6416	0	541.07111	388.27271	111.82015	152.79837	0.5823853	0.41761473	1	0	0.79728544	0.57213217	406.5567	0.95948446	0.065520547	4.5318732	1.9154171	1.1600227	356.90625
0	O=C1CC2C3CCC4CCCCC4(C)C3CCC2(C)C1	108	9	0.44444445	0.80000001	5	2.8365607	8.3774328	692	40	0	50	54.275471	1.0855094	30	2	0.03773585	0	53	1	2	0.03773585	52	0	13.288717	12.880469	9.045825	8.8417006	0	274.448	20	0	19	0	0	0	0	1	0	0	23	13.957819	12.957819	9.5284405	8.9510899	0	0.51481563	5.523562	120	1.6387355	0.9870398	-0.9870398	0.13594517	0.30128628	145.36421	0	8.458519	0	0	0	0	52.207878	54.89798	0	0	0	13.566921	0	0.95057505	0.43961659	0.049424928	0.049424928	0.56038338	0	260.92859	120.67278	13.566921	13.566921	153.82272	0	0.99299997	-0.986	0.99299997	-0.986	0.13494462	0.30121705	0.95057505	0.43961659	0.049424928	0.049424928	0.56038338	0	260.92859	120.67278	13.566921	13.566921	153.82272	0	0.13494462	0.30121705	13.648394	4.4967132	1.8888888	13.022482	4.279418	1.7942191	2.786432	54.245789	33.754211	8.1900082	1	0	0	0	18	13.566921	0	0	0	225.73601	8.458519	0	4.9882998	0	5.6876111	23.862217	0	17.643185	0	0	0	188.68405	66.652031	8.1351004	23.862217	0	17.643185	0	0	188.68405	5.6876111	66.652031	17.07	0.64782548	274.49551	423.64496	4.6690001	3.1700125	-137.40891	-1153.261	-94.104538	-10.27339	10.27339	0.97433001	67.782753	16.505867	-1.0259928	35.392498	0.000337744	-2.2603002	0.21776311	8.3230581	0.022955876	7.3432317	36.418491	2.6702366	-137.80124	-1133.2965	-47.331501	-10.52516	10.52516	0.73088002	0.56183386	2942.0481	3.274122	3.0265648	-130.52673	-1141.8496	-91.227303	-10.50019	10.50019	0.89494997	482.21985	378.8941	103.32574	444.52502	37.694809	376.24185	101.87917	275.56836	274.36267	0.78572899	0.21427101	0.92183065	0.078169346	0.78022891	0.21127121	308.63629	0.90353251	0.17924199	2.8494296	1.5483006	1.2063625	303.75
0	O=C(OC1CC2C3CCC4CCCCC4(C)C3CCC2(C)C1)C	108	11	0.45454547	0.83333331	6	3.1470094	8.7619419	1084	44	0	57	65.262329	1.1449531	34	5	0.083333336	0	60	1	5	0.083333336	59	0	15.274316	14.457819	10.095041	9.4510899	1	318.50101	23	0	21	0	0	0	0	2	0	0	26	16.242277	14.53517	10.922287	9.5284405	0	0.46357921	5.7004399	134	1.5577105	1.3198838	-1.3198838	0.19645372	0.23642726	159.50542	9.1703148	0	0	0	14.708499	0	69.610504	54.89798	0	0	0	13.566921	2.503756	0.90499181	0.43393534	0.049606461	0.095008194	0.56606466	0.045401733	293.1842	140.57916	16.070677	30.779177	183.38423	14.708499	1.326	-1.318	1.326	-1.318	0.19532429	0.23672231	0.90499181	0.43393534	0.049606461	0.095008194	0.56606466	0.045401733	293.1842	140.57916	16.070677	30.779177	183.38423	14.708499	0.19532429	0.23672231	16.467455	5.7715645	2.6159334	15.81243	5.5313702	2.5034344	3.8028002	61.234962	40.043037	9.2893944	1	0	0	0	20	13.566921	0	0	0	263.60297	17.212255	0	5.3509002	0	7.7454643	41.330753	0	17.643185	0	0	0	188.68405	99.978043	9.1898003	34.862103	0	17.643185	6.4686494	0	188.68405	7.7454643	99.978043	26.299999	0.65919757	323.96341	483.1647	5.8379998	1.7124135	-164.81497	-1428.6366	-145.83054	-10.2465	10.2465	1.14586	225.7081	124.39797	-3.4055564	63.422699	0.015585866	-0.6841684	-0.093646459	24.260078	0.051605973	13.782883	66.812759	1.7570902	-165.33682	-1402.9551	-94.639511	-11.14297	11.14297	0.95218998	0.21303275	4784.7949	3.8759329	1.8833895	-156.21883	-1410.0817	-135.9416	-10.56702	10.56702	1.04354	572.40112	462.91428	109.48683	529.56	42.841118	613.82434	144.30365	353.42743	469.52069	0.80872357	0.19127642	0.9251554	0.074844576	1.0723674	0.25210232	367.58847	0.91622007	0.12543662	3.534934	1.6162175	1.2519687	347.625
0	O=C1OC(Cc2ccccc12)c1ccc(OC)cc1	108	11	0.45454547	0.83333331	6	3.1372895	8.1804199	714	30	12	33	44.40715	1.3456712	14	3	0.085714288	12	35	1	3	0.085714288	22	0	10.628004	9.4032593	6.2055173	4.9491944	0	254.28499	19	0	16	0	0	0	0	3	0	0	21	13.242276	10.828063	9.2751884	6.7659864	0	0.51875818	5.3923173	100	1.5781426	1.3585287	-1.3585287	0.21688552	0.25609481	44.438282	64.54808	0	0	0	14.708499	0	41.181789	61.274521	0	0	0	13.566921	5.0075121	0.86399895	0.49455693	0.07589902	0.13600102	0.5054431	0.060102005	211.44267	121.03075	18.574432	33.282932	123.69486	14.708499	1.359	-1.359	1.359	-1.359	0.21707137	0.25607064	0.86399895	0.49455693	0.07589902	0.13600102	0.5054431	0.060102005	211.44267	121.03075	18.574432	33.282932	123.69486	14.708499	0.21707137	0.25607064	13.959184	6.1854935	3.0295858	10.124633	4.3990541	2.1216471	2.3441477	39.9011	20.094898	7.3225322	1	0	0	0	14	13.566921	0	0	0	193.01901	28.17453	0	3.2448699	10.999887	7.7454643	10.999887	0	33.418941	54.252274	0	141.14548	6.4686494	5.2434282	7.1407499	34.862103	10.999887	0	21.268803	0	160.01389	7.7454643	35.383869	35.529999	0.72618401	244.7256	350.16605	3.618	3.9337003	-138.83691	-857.52252	-64.967857	-9.0693998	9.0693998	-0.52765	64.739113	13.725294	0.53677028	44.853962	0.029017905	-3.1645641	0.78906178	3.5952735	0.19647023	1.7465023	44.317192	3.8068681	-139.1604	-853.02936	-66.306427	-8.9604797	8.9604797	-0.63326001	0.56430089	3492.655	3.7061031	3.7301509	-129.72905	-843.45721	-68.1203	-9.1572199	9.1572199	-0.60110003	485.61322	304.31839	181.29483	421.43689	64.176308	413.5687	246.37967	123.02355	167.18901	0.62666827	0.37333176	0.86784482	0.13215519	0.85164213	0.50735784	273.77936	1.0374348	0.045905042	3.8095565	1.306578	0.81621504	245.10938
0	O=C1CC(C)(C)Cc2[nH0](C)ccc21	108.5	5	0.40000001	0.66666669	3	2.2504735	7.1332164	215	19	5	28	37.94883	1.3553154	15	3	0.10344828	5	29	1	3	0.10344828	23	0	8.4243755	7.5689139	4.6693654	3.536222	0	177.24699	13	0	11	0	0	0	1	1	0	0	14	9.6378279	8.0604782	5.9948006	4.0985184	0	0.64772749	4.8073549	72	2.1621726	0.82500333	-0.82500333	0.20045818	0.42764673	113.04403	8.5307722	0	8.458519	0	0	0	20.956217	37.495354	0	0	0	13.566921	0	0.93285424	0.35643578	0.06714575	0.06714575	0.64356422	0	188.48489	72.018494	13.566921	13.566921	130.03333	0	0.82800001	-0.82499999	0.82800001	-0.82499999	0.19927536	0.4278788	0.93285424	0.35643578	0.06714575	0.06714575	0.64356422	0	188.48489	72.018494	13.566921	13.566921	130.03333	0	0.19927536	0.4278788	9.5510206	3	1.6460905	7.4278235	2.2793453	1.2260534	1.3023518	31.263895	19.336105	5.2640367	1	0	0	0	9	13.566921	0	0	0	162.64989	15.158071	0	2.5393701	0	7.5867038	0	0	29.804539	18.868406	0	34.85754	18.868406	99.549217	5.2126498	23.862217	1.8990928	0	5.9423227	0	72.594353	5.6876111	99.549217	22	0.67624891	202.05182	262.10318	2.112	5.7083058	-92.874397	-548.3114	-9.8155203	-8.7523699	8.7523699	0.40999001	23.390194	3.4633644	0.050555401	15.892174	0.066041842	-0.96637243	-0.12049123	2.9248486	0.024945719	1.1642574	15.841618	5.015933	-93.148857	-544.63538	-14.91687	-8.8598299	8.8598299	0.2387	0.562558	1070.172	2.4571822	5.6528902	-86.334969	-536.68182	-33.786499	-8.98454	8.98454	0.30035999	381.0444	292.5238	88.520592	347.12494	33.919464	242.20972	73.029488	204.00322	169.18022	0.76768959	0.23231044	0.91098291	0.089017093	0.63564694	0.19165611	215.23457	0.92338687	0.1715706	2.2450368	1.5389917	0.92991859	191.95312
0	BrCC1(Br)C(=O)C2(C)CCC1C2(C)C	108.5	5	0.40000001	0.66666669	3	2.1034496	7.3816819	239	30	0	30	43.152969	1.4384323	16	4	0.12903225	0	31	1	4	0.12903225	30	0	12.034841	7.6986704	7.01754	4.4427052	1	324.056	14	2	11	0	0	0	0	1	0	0	15	10.776021	7.776021	6.3045125	4.5200558	0	0.61744827	4.9068904	84	2.4961197	0.74733841	-0.74733841	0.21032649	0.39512762	76.991158	0	0	8.458519	0	0	0	17.402626	143.49274	0	0	0	13.566921	0	0.94780189	0.67123604	0.052198142	0.052198142	0.32876393	0	246.34503	174.46228	13.566921	13.566921	85.449677	0	0.74900001	-0.74699998	0.74900001	-0.74699998	0.20961282	0.39491299	0.94780189	0.67123604	0.052198142	0.052198142	0.32876393	0	246.34503	174.46228	13.566921	13.566921	85.449677	0	0.20961282	0.39491299	10.515555	2.5679011	0.89795917	13.788148	3.4384773	1.2216877	3.386445	36.930687	21.029312	6.3808875	1	0	0	0	12	13.566921	0	0	0	225.15274	8.458519	0	3.5402	0	5.6876111	23.862217	18.737934	4.4107962	0	0	0	37.736813	191.88623	6.5071001	23.862217	0	4.4107962	0	0	37.736813	24.425547	191.88623	17.07	1.0320952	259.91196	313.97879	3.5190001	3.3624089	-115.16862	-698.04877	-28.791941	-10.32896	10.32896	-0.077650003	336.02951	224.11275	0.35957509	61.583652	0.38983202	-0.94888592	-4.4929552	41.294758	0.20039372	14.999581	60.852455	2.959008	-114.9329	-690.96222	-14.27292	-10.73603	10.73603	-0.37035	0.59653217	2172.595	2.589282	3.2988372	-110.65489	-692.61267	-47.9543	-9.98106	9.98106	-0.87892997	415.60715	197.10995	218.49719	390.03748	25.569666	147.63535	163.21741	21.387243	15.58205	0.47426987	0.52573013	0.93847638	0.061523642	0.35522813	0.3927204	251.27916	1.3452412	0.4650366	1.9158124	1.3925194	1.3064613	240.89062
0	O=C1CC2C(CCC3CCCCC32C)C2CCC(C(C)CCC(=O)OC)C12C	108.5	14	0.5	1	7	3.4459517	9.3202066	1926	57	0	68	80.219055	1.179692	40	9	0.12676056	0	71	2	9	0.12676056	69	0	18.467022	17.242277	11.92107	10.900449	1	388.59198	28	0	25	0	0	0	0	3	0	0	31	20.104084	17.396976	13.318569	11.048514	0	0.39893496	5.9541965	158	1.5318397	1.7050405	-1.7050405	0.15361176	0.18681195	200.21956	12.796158	8.458519	0	0	14.708499	0	60.909191	73.64566	0	0	0	27.133842	2.503756	0.88923866	0.41009647	0.074024558	0.11076135	0.58990353	0.03673679	356.02908	164.19244	29.637598	44.346096	236.18274	14.708499	1.7079999	-1.707	1.7079999	-1.707	0.15339579	0.18687756	0.88923866	0.41009647	0.074024558	0.11076135	0.58990353	0.03673679	356.02908	164.19244	29.637598	44.346096	236.18274	14.708499	0.15339579	0.18687756	21.240376	7.921875	3.3525095	19.8717	7.3924584	3.1227741	5.2464542	73.077721	47.56028	11.249328	2	0	0	0	23	27.133842	0	0	0	311.02844	25.670774	0	5.8037	0	13.433075	58.724319	0	26.464777	35.383869	0	0	207.55246	99.978043	11.0638	58.724319	0	26.464777	0	0	207.55246	13.433075	135.36191	43.369999	0.66761476	400.37518	582.06024	5.5819998	5.1761398	-204.50276	-1994.2512	-185.10432	-10.12864	10.12864	0.90068001	107.45061	32.312004	-0.33272073	49.705769	0.0601409	-4.1384482	0.79816645	12.323602	0.031416245	12.250932	50.038486	4.6954269	-205.1367	-1952.4728	-111.25783	-10.52632	10.52632	0.64859998	1.0141758	5312.9395	3.6976049	4.8732781	-193.52344	-1970.7139	-177.1069	-10.39459	10.39459	0.78711998	614.4317	475.18088	139.25081	546.73712	67.694527	811.60895	237.70113	335.93008	573.90784	0.77336651	0.2266335	0.88982576	0.11017422	1.32091	0.38686338	435.86084	0.92853522	0.22574437	3.1120594	2.1337461	1.4786191	418.5
0	O=C1OC(=O)C2(OC1(C)CC2)C(C)C	108.5	6	0.5	1	3	2.2815144	7.3619652	252	27	0	28	40.083687	1.4315603	14	4	0.13793103	0	29	2	4	0.13793103	27	0	8.6245565	6.9915638	4.8752275	3.6504824	1	198.218	14	0	10	0	0	0	0	4	0	0	15	10.560478	7.1462646	6.4061365	3.7278328	0	0.61744827	4.9068904	80	2.3148384	1.2854235	-1.2854235	0.23484628	0.26988754	59.715405	0	0	0	0	0	29.416998	36.150303	37.495354	0	0	2.503756	27.133842	2.503756	0.68418562	0.54272181	0.16489559	0.31581438	0.45727822	0.15091877	133.36107	105.78701	32.141354	61.558353	89.132401	29.416998	1.283	-1.285	1.283	-1.285	0.23538582	0.2700389	0.68418562	0.54272181	0.16489559	0.31581438	0.45727822	0.15091877	133.36107	105.78701	32.141354	61.558353	89.132401	29.416998	0.23538582	0.2700389	10.515555	2.9951999	1.2930613	9.1572618	2.5784063	1.1033338	1.6865102	30.143103	21.052898	4.9091983	3	0	0	0	8	29.637598	0	0	0	122.05088	31.920755	0	1.0337	0	15.490929	69.724205	0	4.4107962	0	0	0	37.736813	99.978043	4.7392001	69.724205	0	4.4107962	0	0	37.736813	15.490929	99.978043	52.599998	0.78015202	194.91942	254.07611	2.036	9.8655252	-119.29246	-686.72229	-64.22657	-9.0842104	9.0842104	-3.3424201	170.03058	103.01315	7.8334069	42.648266	0.43882129	-0.90319824	2.1060431	11.545004	0.25443345	10.279301	34.814857	5.4038668	-119.656	-699.46362	-2.4600101	-10.76984	10.76984	-0.44396999	0.97406977	1013.2914	2.2609744	5.7126184	-111.47057	-693.63818	-41.95557	-10.79188	10.79188	-0.34380999	360.33038	215.54512	144.78526	268.99686	91.333511	276.54437	186.04907	70.75985	90.495316	0.59818745	0.40181255	0.74652839	0.25347158	0.76747453	0.51632911	205.86014	1.0901394	0.22541855	2.1128716	1.3545468	1.0031548	181.82812
0	O=C(Nc1ccc(cc1)CCCCCCCC)c1ccc(cc1)CC	108.5	19	0.47368422	0.89999998	10	3.9286623	8.9203749	1992	32	12	56	67.589867	1.2069619	31	13	0.22807017	12	57	1	13	0.22807017	44	0	15.683905	14.775657	9.7181787	9.0140543	0	337.50699	25	0	23	0	0	0	1	1	0	0	26	17.907566	16.20046	12.223877	10.830029	0	0.41335541	5.7004399	116	1.5313032	1.5894829	-1.5894829	0.16126017	0.20267193	102.74658	34.123089	0	8.6190128	0	12.949531	0	79.540634	130.02153	0	0	0	13.566921	0.13689101	0.9301728	0.58491886	0.035901655	0.069827221	0.41508114	0.033925567	355.05084	223.26599	13.703812	26.653343	158.43822	12.949531	1.592	-1.59	1.592	-1.59	0.16080402	0.20251572	0.9301728	0.58491886	0.035901655	0.069827221	0.41508114	0.033925567	355.05084	223.26599	13.703812	26.653343	158.43822	12.949531	0.16080402	0.20251572	21.301775	12.398438	8.0443211	16.779224	9.6624584	6.2191262	6.4851422	63.052582	35.507416	10.752485	1	0	0	1	21	13.566921	0	0	5.6825762	318.37842	19.649082	0	6.4042401	0	23.269535	0	0	33.418941	37.736813	0	141.14548	113.21043	69.408775	10.72952	23.862217	0	0	9.5567245	20.767498	292.09271	5.2587838	66.652031	29.1	0.63676876	381.70419	530.0307	7.0570002	3.5819464	-169.14188	-1241.8286	-45.952759	-8.5217199	8.5217199	-0.28239	51.576653	9.1974421	-1.2697816	49.878529	0.044768073	0.43713573	0.9099139	4.9156151	2.6850567	-13.369616	51.148308	3.3437674	-169.56462	-1231.3779	-28.81708	-8.7198296	8.7198296	-0.34592	0.46343055	12707.914	6.136147	3.4091222	-158.7247	-1223.5076	-41.6702	-8.5165596	8.5165596	-0.37207001	720.32861	493.57047	226.75812	687.39832	32.930298	785.76416	360.54541	266.81235	425.21875	0.68520182	0.31479818	0.95428431	0.04571566	1.0908413	0.50052911	430.22891	0.87052947	0.012954763	6.6343861	1.5795065	0.75511914	387.70312
0	Clc1ccc(cc1)C(=O)c1ccc(OC)c(OC)c1	108.5	11	0.45454547	0.83333331	6	3.157891	8.1881599	732	29	12	32	48.536037	1.5167512	13	6	0.18181819	12	33	1	6	0.18181819	20	0	11.40009	9.0414515	6.0552168	4.059401	0	276.71899	19	0	15	1	0	0	0	3	0	0	20	13.828063	10.413849	9.1513968	5.7659864	0	0.5023343	5.321928	94	1.8843693	1.3404902	-1.3404902	0.14414206	0.25762299	58.93214	55.45002	16.917038	8.458519	0	0	0	85.784325	29.581947	0	0	0	13.566921	5.0075121	0.9321354	0.48937333	0.067864597	0.067864597	0.51062667	0	255.12399	133.9407	18.574432	18.574432	139.75772	0	1.341	-1.341	1.341	-1.341	0.14392245	0.25727069	0.9321354	0.48937333	0.067864597	0.067864597	0.51062667	0	255.12399	133.9407	18.574432	18.574432	139.75772	0	0.14392245	0.25727069	15.39	7.1358023	3.7616327	12.11579	5.5372319	2.8861904	3.5309443	39.654308	19.421692	7.5797853	1	0	0	0	13	13.566921	0	0	0	220.49509	30.38307	0	3.6145	21.999775	5.6876111	0	0	30.233366	70.767738	0	127.0029	0	49.635502	7.4770498	23.862217	21.999775	0	16.858006	3.5006065	123.50229	5.6876111	109.91638	35.529999	0.7781992	273.69843	355.5889	3.71174	3.2761176	-148.86534	-879.21814	-57.773571	-9.1105804	9.1105804	-0.63784999	77.950447	13.809399	2.1556311	44.849167	0.028021542	-3.189184	1.5998369	3.2448764	1.3346114	14.419147	42.693535	3.1256471	-148.36401	-870.646	-64.980537	-9.0645199	9.0645199	-0.78867	0.63991094	4168.8062	3.8813818	2.9015946	-137.62666	-862.43616	-59.927761	-9.1993599	9.1993599	-0.65276003	506.40271	299.40024	207.00247	464.89478	41.507935	401.49573	277.5903	92.397774	123.90541	0.59122956	0.40877047	0.91803372	0.081966259	0.79283881	0.54816121	289.32584	1.0735295	0.10704575	3.5012481	1.4533018	1.1455331	257.76562
0	O=C(c1ccc(C)cc1)c1ccc(OC)c(OC)c1	108.5	11	0.45454547	0.83333331	6	3.157891	8.1881599	732	29	12	35	46.77002	1.3362862	16	7	0.19444445	12	36	1	7	0.19444445	23	0	11.266197	10.041451	5.9882703	4.559401	0	256.30099	19	0	16	0	0	0	0	3	0	0	20	13.828063	11.413849	9.1513968	6.3433366	0	0.5023343	5.321928	94	1.8843693	1.3802216	-1.3802216	0.13999213	0.25020701	67.208549	55.45002	16.917038	8.458519	0	0	0	55.51239	51.228157	0	0	0	13.566921	5.0075121	0.93204868	0.45844299	0.067951322	0.067951322	0.54155701	0	254.77467	125.31498	18.574432	18.574432	148.03413	0	1.38	-1.3789999	1.38	-1.3789999	0.13985507	0.25018129	0.93204868	0.45844299	0.067951322	0.067951322	0.54155701	0	254.77467	125.31498	18.574432	18.574432	148.03413	0	0.13985507	0.25018129	15.39	7.1358023	3.7616327	11.162408	5.074903	2.6343062	2.9814808	41.234688	22.281313	7.5296683	1	0	0	0	13	13.566921	0	0	0	218.01039	30.38307	0	3.2432201	21.999775	5.6876111	0	0	33.418941	70.767738	0	123.50229	0	43.81287	7.41575	23.862217	21.999775	0	20.043581	0	123.50229	5.6876111	104.09375	35.529999	0.70400345	273.34912	364.06213	3.4177401	2.316067	-140.01099	-877.22302	-59.516041	-8.9839897	8.9839897	-0.41754001	78.497658	15.444004	1.847573	48.0467	0.046497628	-3.2197866	1.6840262	3.5660465	0.22623502	9.7103891	46.199127	1.966159	-140.38722	-870.61841	-65.3862	-9.0131102	9.0131102	-0.48368999	0.26663321	3374.1438	3.6283288	2.1677191	-131.04839	-862.22333	-62.57011	-9.1091204	9.1091204	-0.47431001	510.9696	350.10217	160.86743	473.58459	37.385029	483.14099	221.8362	189.23474	261.30481	0.6851722	0.3148278	0.92683512	0.07316488	0.94553763	0.43414754	292.23355	0.99431795	0.061727624	3.8201897	1.583747	0.94912785	257.76562
0	O=C1CC(C)(C)CC(=O)C1=NNc1ccccc1C	108.5	10	0.5	1	5	3.123152	8.1867647	734	28	6	37	55.087765	1.4888586	18	5	0.13157895	6	38	3	6	0.15789473	29	0	11.487325	9.7236147	6.3470259	5.2415638	0	258.32098	19	0	15	0	0	0	2	2	0	0	20	14.043606	10.629392	8.8886471	6.4174504	0	0.5023343	5.321928	98	1.8553629	1.3794231	-1.3794231	0.13511795	0.21042037	79.552193	17.061544	0	32.235603	0	0	0	33.211121	74.260063	0	13.296394	0	27.133842	0	0.90195566	0.53442103	0.098044321	0.098044321	0.465579	0	249.61693	147.90143	27.133842	27.133842	128.84935	0	1.383	-1.378	1.383	-1.378	0.13449024	0.21044993	0.90195566	0.53442103	0.098044321	0.098044321	0.465579	0	249.61693	147.90143	27.133842	27.133842	128.84935	0	0.13449024	0.21044993	15.39	6.1854935	3.9861591	11.532626	4.5545101	2.8949986	2.764498	42.206272	22.253725	7.4392056	3	0	0	1	11	36.554882	0	0	9.4210396	185.28485	30.316141	0	2.7211201	0	32.020199	47.724434	0	3.185575	16.663008	0	70.572739	37.736813	102.73479	7.5265698	47.724434	16.663008	0	3.185575	20.644976	108.30955	14.131969	99.978043	58.529999	0.7133553	276.75076	362.12109	2.372	2.8167729	-139.72124	-921.40771	-20.301371	-8.7631998	8.7631998	-0.65543997	61.525211	11.043061	1.7936862	39.500576	0.21709615	-1.8468913	0.54134637	4.0552692	1.2507015	6.1678638	37.70689	2.8219008	-140.0649	-912.88428	-11.54756	-8.8177404	8.8177404	-0.72119999	0.74851125	3211.22	3.5257797	2.8825908	-128.60698	-903.3634	-29.64043	-8.7222795	8.7222795	-0.78860003	492.15616	308.57248	183.58368	440.03741	52.118717	426.75574	252.9783	124.98879	173.77742	0.62698084	0.37301916	0.89410126	0.10589875	0.86711448	0.51402038	287.93961	0.97658122	0.051055226	3.6955216	1.4999734	0.83501804	264.51562
0	Clc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(C#N)C(=O)OCC	108.5	10	0.5	1	5	3.0241089	8.5286398	886	34	6	29	58.563038	2.0194151	8	8	0.27586207	6	29	3	8	0.27586207	19	1	11.364182	6.4391575	5.8928199	3.2278328	1	313.65298	21	0	11	1	0	0	3	6	0	0	21	16.154337	7.2925286	9.8278046	4.0816817	0	0.45371634	5.3923173	100	2.9289067	1.9489324	-1.9489324	0.15172194	0.16124076	12.796158	79.097244	4.5197463	0	0	28.107601	0	31.002581	29.581947	0	17.742489	0	81.429016	2.503756	0.60931665	0.56579781	0.29267249	0.39068332	0.43420222	0.098010838	174.74016	162.2598	83.93277	112.04037	124.52074	28.107601	1.947	-1.947	1.947	-1.947	0.15202877	0.16127375	0.60931665	0.56579781	0.29267249	0.39068332	0.43420222	0.098010838	174.74016	162.2598	83.93277	112.04037	124.52074	28.107601	0.15202877	0.16127375	19.047619	8.5850182	4.7333822	14.458465	6.4196711	3.4988711	4.4199328	34.986343	15.211656	6.9974761	2	0	0	0	11	31.30941	0	0	0	149.95827	98.473457	0	2.352984	0	21.916697	34.862103	170.45738	3.185575	0	4.4107962	38.786976	0	77.988152	7.00878	49.033337	31.059357	101.87002	24.198118	9.014102	35.286369	28.671722	72.474655	141.73	0.95737714	286.78055	327.61697	2.1530001	3.1833942	-192.0134	-1127.8627	-14.55615	-11.32628	11.32628	-2.26684	41.211811	7.5681958	-12.415464	17.968271	0.049750756	-7.7693925	1.1156436	3.4117293	0.81650621	11.098221	30.383736	3.0718544	-191.64243	-1116.2413	13.44874	-11.49238	11.49238	-2.4330001	0.77493006	3477.9844	3.3299606	3.412225	-172.79483	-1098.5204	-34.725449	-10.97918	10.97918	-2.2172899	497.43201	187.61998	309.81201	314.26981	183.16219	365.29608	603.20404	122.19205	237.90793	0.37717712	0.62282288	0.6317845	0.36821553	0.73436385	1.2126361	289.84113	1.2929978	0.28309059	2.6662872	1.6350344	1.4186318	242.57812
0	Clc1ccc(cc1)c1oc(cc1)C=C1C(=O)OC(OC1=O)(C)C	108.5	13	0.46153846	0.85714287	7	3.4457119	8.7229471	1283	34	11	36	56.915073	1.5809743	13	4	0.10526316	11	38	3	5	0.13157895	24	0	13.216587	10.041451	7.2593408	5.059401	0	332.73898	23	0	17	1	0	0	0	5	0	0	25	16.61252	11.491199	10.838137	6.7659864	0	0.45137304	5.643856	124	1.5029162	1.8494197	-1.8494197	0.16338535	0.24624403	32.320602	29.857702	19.125578	1.1085443	0	0	29.416998	123.27969	29.581947	0	0	0	32.141354	2.503756	0.78598607	0.62640858	0.11573981	0.21401393	0.37359142	0.098274119	235.27406	187.50674	34.645111	64.062111	111.82942	29.416998	1.849	-1.851	1.849	-1.851	0.16333152	0.24581307	0.78598607	0.62640858	0.11573981	0.21401393	0.37359142	0.098274119	235.27406	187.50674	34.645111	64.062111	111.82942	29.416998	0.16333152	0.24581307	17.811199	7.0869246	4.3456788	13.6913	5.3776736	3.2653387	3.2011888	44.778309	22.295691	8.4833241	2	0	0	0	14	27.133842	0	0	0	209.10368	53.845306	0	3.8457999	0	15.490929	69.724205	0	5.4488211	12.692922	0	117.99411	17.643185	105.80067	8.3733997	79.231552	0	0	8.6343956	12.135002	105.85911	33.134113	105.80067	65.739998	0.82690388	299.33615	402.39139	4.4549999	4.1873717	-187.729	-1176.7675	-113.18415	-8.9923	8.9923	-1.62922	52.792603	15.134733	-9.514163	25.684668	0.060896493	-2.6669118	-0.12818803	2.5709522	0.28653881	9.4695415	35.19883	4.3833537	-187.37448	-1167.0411	-131.41551	-9.0701504	9.0701504	-1.4949	0.9884097	7157.8701	4.6380992	3.6809154	-173.36859	-1155.8185	-131.41824	-8.9719496	8.9719496	-1.59317	556.34381	270.58395	285.75986	454.22064	102.12316	500.30972	528.94153	15.175926	28.631807	0.48636103	0.51363897	0.81643873	0.18356125	0.8992815	0.95074576	324.67917	1.1267352	0.029753268	4.4100757	1.3632812	0.76069999	295.3125
0	OC(c1cc(OC)c(OC)c(OC)c1)(c1ccc(OC)cc1OC)c1ccc(OC)cc1OC	108.5	12	0.5	1	6	3.3463349	9.9522629	3017	65	18	64	90.581848	1.4153414	30	18	0.27272728	18	66	0	18	0.27272728	48	0	20.423754	17.118803	10.390982	5.8807683	0	470.51797	34	0	26	0	0	0	0	8	0	0	36	24.880104	18.930357	16.405825	8.0983381	0	0.33644459	6.1699252	174	2.0153666	3.0112171	-3.0112171	0.070221275	0.12450803	179.40068	157.53027	25.375559	0	10.324173	0	0	75.737961	24.509808	0	0	0	0	25.293833	0.92850262	0.25200438	0.050773263	0.071497366	0.74799562	0.020724101	462.55429	125.5416	25.293833	35.618008	372.63068	10.324173	3.013	-3.0079999	3.013	-3.0079999	0.07002987	0.12466756	0.92850262	0.25200438	0.050773263	0.071497366	0.74799562	0.020724101	462.55429	125.5416	25.293833	35.618008	372.63068	10.324173	0.07002987	0.12466756	28.569445	12.991926	5.7969322	22.964142	10.369888	4.6042089	7.0039878	72.179787	46.20821	12.773764	1	0	0	1	19	0	0	0	0	382.70258	76.735931	13.566921	4.3425002	102.38445	0	0	0	9.5567245	247.68707	0	141.14548	0	36.703999	12.74078	0	102.38445	0	46.260723	0	141.14548	0	247.68707	84.839996	0.73817968	498.1723	637.40308	4.48248	3.4428914	-273.27811	-2471.8813	-206.34117	-8.6120796	8.6120796	0.30954999	170.75394	39.234764	4.1239629	97.505348	0.063777968	-2.5519929	3.0323136	11.780324	0.72899783	19.137402	93.381386	3.0620785	-274.19434	-2434.5364	-203.49515	-8.54527	8.54527	-0.01222	0.82979786	8083.582	4.1448975	2.5187371	-255.36252	-2434.2849	-202.66255	-8.7059498	8.7059498	0.13244	729.2063	612.85211	116.35416	665.42395	63.782322	1846.5234	349.99332	496.49799	1496.5302	0.84043723	0.15956275	0.91253185	0.08746814	2.5322375	0.47996473	501.47684	1.0346029	0.29095924	3.2093263	2.9127626	1.7311311	454.78125
0	S=C(N(C)c1ccccc1)C(=O)c1ccccc1	108.5	10	0.5	1	5	3.057492	8.0395031	625	26	12	31	46.87101	1.511968	13	5	0.15625	12	32	2	5	0.15625	18	0	10.853709	8.7735023	6.0322909	4.3213673	0	255.341	18	0	15	0	0	0	1	1	0	1	19	12.957819	10.380469	8.6983776	6.2996597	0	0.52150291	5.2479277	88	1.8646806	1.0996913	-1.0996913	0.17510182	0.26064059	30.379862	42.653858	31.384512	8.458519	0	0	0	47.748497	98.03923	0	0	0	13.566921	0	0.95016402	0.5853647	0.049835987	0.049835987	0.4146353	0	258.66449	159.35464	13.566921	13.566921	112.87675	0	1.1	-1.1	1.1	-1.1	0.17545454	0.26090908	0.95016402	0.5853647	0.049835987	0.049835987	0.4146353	0	258.66449	159.35464	13.566921	13.566921	112.87675	0	0.17545454	0.26090908	14.409972	6.9632001	3.75	10.69199	5.0678072	2.6903908	3.0102744	39.870308	18.289692	7.7381554	2	0	0	0	12	44.951431	0	0	0	194.19295	23.833683	0	3.1050999	3.1243138	6.40096	0	0	27.047791	32.897186	0	176.43184	0	47.948776	7.82165	23.862217	0	3.1243138	3.185575	2.7567475	176.43184	6.40096	78.089218	52.400002	0.72795141	272.23141	350.76654	2.8710001	5.722168	-122.23727	-794.49933	61.189449	-8.6529799	8.6529799	-0.76248997	71.346329	5.9952817	1.2448374	46.372929	0.22989003	-1.4250771	2.154573	4.2368999	0.27042732	12.356754	45.12809	5.0933423	-123.90031	-789.46753	55.588051	-9.0380602	9.0380602	-0.60891002	0.54377645	2245.5662	2.9655323	6.6282663	-113.48534	-775.12006	61.339828	-8.7607298	8.7607298	-1.2254	466.82458	288.89645	177.92813	445.59378	21.230822	317.7861	195.72095	110.96833	122.06516	0.6188544	0.3811456	0.95452076	0.045479227	0.68073988	0.41926014	279.85114	1.0138236	0.33975759	2.403765	1.8009971	1.401124	251.85938
0	c1ccc2CCc3ccccc3CCc2c1	108.8	8	0.375	0.60000002	5	2.7587259	7.7079358	412	26	12	32	32	1	16	0	0	12	34	0	0	0	22	0	9.4472294	9.4472294	6.0689139	6.0689139	0	208.304	16	0	16	0	0	0	0	0	0	0	18	10.794683	10.794683	7.932653	7.932653	0	0.58587331	5.1699252	84	1.6465541	0.74833411	-0.74833411	0.082900465	0.082162134	34.123089	34.123089	0	0	0	0	0	43.639412	98.03923	0	0	0	0	0	1	0.67490184	0	0	0.32509819	0	209.92482	141.67865	0	0	68.246178	0	0.75199997	-0.74400002	0.75199997	-0.74400002	0.082446806	0.081989244	1	0.67490184	0	0	0.32509819	0	209.92482	141.67865	0	0	68.246178	0	0.082446806	0.081989244	11.111111	5.1041665	2.4882812	8.0504608	3.6109173	1.7288879	1.8168467	38.82869	17.491312	6.8357306	0	0	0	0	16	0	0	0	0	198.53609	0	0	3.5702801	0	0	0	0	12.7423	75.473625	0	141.14548	0	0	6.77	0	0	0	12.7423	0	216.61909	0	0	0	0.63572353	209.92482	327.66446	4.8895998	0.034842502	-98.38131	-650.03412	31.7801	-9.1279602	9.1279602	0.35683	52.441833	3.4124522	-0.16440327	39.65015	0.00848174	-0.18061285	0.1712736	4.9938273	0.00657032	4.2056465	39.814556	0.015329709	-98.50132	-646.02881	39.78157	-9.1078796	9.1078796	0.087980002	0.000802145	1871.3188	2.9972646	0.03303029	-92.889023	-638.95532	34.354988	-9.30509	9.30509	0.22375	422.98251	257.58527	165.39726	422.98251	0	193.70412	123.05556	92.188011	70.64856	0.6089738	0.39102623	1	0	0.45794827	0.29092351	244.40858	0.88013834	0.057276644	2.8146768	1.612722	0.67362362	236.67188
0	O=C1Cc2c1c(OC)c(C)c(C)c2OC	109	7	0.42857143	0.75	4	2.4812305	7.556572	326	26	6	29	39.804043	1.3725532	14	6	0.2	6	30	1	6	0.2	23	0	9.4318514	8.2071066	4.8859758	3.4571068	0	206.241	15	0	12	0	0	0	0	3	0	0	16	11.162772	8.748559	7.1125908	4.3045306	0	0.59002918	5	80	2.202908	1.0889921	-1.0889921	0.15644367	0.31895304	95.028259	44.717896	0	8.458519	0	0	0	41.912434	0	0	0	0	13.566921	5.0075121	0.91099578	0.28983861	0.089004248	0.089004248	0.71016139	0	190.11711	60.486866	18.574432	18.574432	148.20467	0	1.089	-1.089	1.089	-1.089	0.15610652	0.31864095	0.91099578	0.28983861	0.089004248	0.089004248	0.71016139	0	190.11711	60.486866	18.574432	18.574432	148.20467	0	0.15610652	0.31864095	11.484375	4.1076388	1.5555556	9.076623	3.1870768	1.1887835	1.9285264	32.861103	20.094898	5.7364306	1	0	0	0	9	13.566921	0	0	0	154.77641	30.38307	0	2.0594101	21.999775	5.6876111	0	0	36.604515	89.636139	0	0	0	77.138885	5.7054501	23.862217	21.999775	0	23.229156	0	18.868406	5.6876111	137.41977	35.529999	0.72607148	208.69154	284.05054	2.0369999	1.740073	-116.57178	-678.02332	-52.45673	-8.8011198	8.8011198	-0.37338999	66.118614	33.600101	-0.90224874	30.741472	0.019493716	-3.0688894	-2.0829582	4.3738165	0.027453681	-0.53330868	31.643721	1.5247275	-116.98183	-671.76923	-70.750381	-8.7883596	8.7883596	-0.55122	0.48795393	1508.1908	2.7042115	1.6515598	-109.14591	-665.82861	-65.852219	-8.8498096	8.8498096	-0.40463001	404.04114	326.57672	77.464417	374.05612	29.985008	355.64206	84.358749	249.1123	271.28329	0.80827594	0.19172409	0.92578727	0.07421276	0.88021249	0.20878753	233.46194	0.96805453	0.049095415	2.3883681	2.1051328	0.52920234	213.04688
0	O=C1C(=NO)C(=O)C2(C)CCC1C2(C)C	109	6	0.5	1	3	2.2672262	7.5770268	296	33	0	30	45.794724	1.5264908	15	4	0.12903225	0	31	3	5	0.16129032	28	0	9.2024879	7.4915638	5.1710072	4.3391519	0	209.245	15	0	11	0	0	0	1	3	0	0	16	11.430721	7.7236147	6.8592076	4.5891519	0	0.59002918	5	86	2.4251115	1.2356766	-1.2356766	0.199596	0.23462978	59.715405	0	0	23.61659	10.324173	0	0	17.402626	56.243034	10.885262	0	0	38.299984	0	0.77539462	0.56738216	0.17691581	0.22460537	0.43261781	0.047689557	167.86292	122.83091	38.299984	48.624157	93.656166	10.324173	1.239	-1.2359999	1.239	-1.2359999	0.19935432	0.23462783	0.77539462	0.56738216	0.17691581	0.22460537	0.43261781	0.047689557	167.86292	122.83091	38.299984	48.624157	93.656166	10.324173	0.19935432	0.23462783	11.484375	3.2455418	1.1992861	9.4519567	2.6309617	0.96017313	1.6578491	32.867893	18.314104	5.4751148	4	0	0	1	8	38.019104	0	0	0	122.05088	23.61659	16.965525	1.4109	0	14.131969	73.328537	0	4.4107962	19.399862	0	0	37.736813	99.978043	5.4689798	47.724434	19.399862	30.014898	0	0	37.736813	14.131969	99.978043	66.730003	0.76359391	216.48708	274.02652	0.82599998	2.5836892	-120.4308	-742.66113	33.933289	-10.1597	10.1597	-0.34630999	174.05545	88.589615	4.7530556	53.338402	0.44821247	-4.9786458	0.76931632	21.881218	0.24184823	9.0344257	48.584198	2.1850843	-120.82812	-735.00916	45.083519	-10.42043	10.42043	-0.44758999	0.57479143	1249.9767	2.4441249	2.3338673	-111.5508	-725.47601	20.583759	-10.13814	10.13814	-0.49056	383.73306	227.30614	156.42693	270.71158	113.02149	281.63232	193.34367	70.879219	88.288635	0.59235483	0.40764517	0.70546848	0.29453155	0.73392767	0.50384939	220.15633	1.0441855	0.50212264	1.8989031	1.4023558	1.3455744	200.39062
0	s1c2ccccc2[nH0]c1C(=Cc1ccccc1)c1ccccc1	109	10	0.5	1	5	3.1388333	8.7818251	1161	33	21	38	48.57922	1.2784005	15	3	0.073170729	22	41	1	4	0.097560972	18	0	13.332212	11.660254	8.3980265	6.7260675	0	313.42398	23	0	21	0	0	0	1	0	0	1	26	15.484917	14.070704	11.398979	9.7659864	0	0.46357921	5.7004399	122	1.4330331	1.2033849	-1.2033849	0.15446866	0.21522555	8.6756124	70.680344	0	19.760618	0	0	0	35.320026	159.31375	0	0	0	5.6825762	0	0.98102218	0.66898572	0.018977793	0.018977793	0.33101428	0	293.75037	200.31636	5.6825762	5.6825762	99.11657	0	1.204	-1.205	1.204	-1.205	0.15448505	0.21493776	0.98102218	0.66898572	0.018977793	0.018977793	0.33101428	0	293.75037	200.31636	5.6825762	5.6825762	99.11657	0	0.15448505	0.21493776	16.467455	7.9200001	3.9837031	11.44421	5.404758	2.6811106	2.6892691	50.961895	19.998104	9.9055185	1	0	0	0	20	5.6825762	0	0	0	267.69824	15.375164	0	5.7024899	0	16.78553	0	3.185575	7.3007236	0	0	249.89452	17.643185	31.277687	9.8415003	0	16.78553	3.185575	7.3007236	2.8899276	247.00458	17.643185	31.277687	12.89	0.70568383	299.43292	444.14224	6.5100002	1.233927	-142.84576	-1034.7853	124.42033	-8.8320198	8.8320198	-0.4215	72.053726	5.8615284	0.33410528	44.585598	0.027568001	-1.0181773	-0.9293232	5.1688857	1.1291301	17.339464	44.251495	1.0089742	-144.41809	-1032.4374	106.16833	-9.0970201	9.0970201	-0.58025002	0.42142347	3981.6931	3.5642469	0.8763544	-132.90428	-1012.633	125.54971	-9.1431704	9.1431704	-0.68067998	567.93097	325.85907	242.0719	564.88324	3.0477076	392.33432	291.69662	83.78717	100.63768	0.57376528	0.42623472	0.99463367	0.005366335	0.69081342	0.51361287	338.58649	0.99722278	0.16645777	3.0317006	2.5272391	1.2369107	314.29688
0	O=C(OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C=1N=NNN=1)C	109	10	0.5	1	5	3.1591403	9.6077738	2255	39	0	52	93.096092	1.7903094	22	20	0.38461539	0	52	7	20	0.38461539	45	0	16.940632	11.016508	8.5640764	4.1969233	1	430.37	30	0	16	0	0	0	4	10	0	0	30	22.84457	11.48061	14.005816	4.6283331	0	0.35335934	5.9068904	140	3.3054175	3.3313053	-3.3313053	0.077980436	0.093869492	157.71918	40.54361	14.714787	4.9049287	19.809576	73.542496	0	13.159503	0	18.842079	7.6138182	0	67.834602	12.518781	0.59716117	0.27821857	0.18634684	0.40283883	0.72178143	0.21649198	257.49789	119.96879	80.353386	173.70546	311.23459	93.352074	3.326	-3.329	3.326	-3.329	0.078171976	0.094022229	0.59716117	0.27821857	0.18634684	0.40283883	0.72178143	0.21649198	257.49789	119.96879	80.353386	173.70546	311.23459	93.352074	0.078171976	0.094022229	28.033333	14.21	10.933885	21.916822	11.009226	8.4167404	8.0429087	55.249447	39.080555	9.8466921	8	0	0	1	10	99.836189	0	0	13.159503	202.9348	97.251839	0	-0.43979999	17.765707	41.055241	200.18512	20.926258	0	49.866501	0	0	0	166.63008	9.4275703	174.31052	49.866501	17.765707	25.874598	0	0	61.981499	166.63008	168.25	0.86389095	431.20337	498.17627	0.043960001	2.8657031	-276.72336	-2238.1594	-306.92499	-10.72147	10.72147	0.00416	105.50233	34.006042	-7.7446318	18.068398	0.005255626	-3.3360705	-2.4779441	53.533798	50.311077	2.3667734	25.81303	2.309113	-277.83755	-2193.9219	-334.51675	-11.03029	11.03029	-0.16205999	0.66636443	5953.4028	3.7193038	2.7415321	-252.3416	-2194.8057	-329.36795	-10.78517	10.78517	-0.51174998	645.1189	456.54034	188.57857	437.26569	207.85321	1518.4531	627.77808	267.96176	890.67511	0.70768404	0.29231599	0.67780638	0.32219365	2.3537571	0.97311991	439.55484	1.1766278	0.31267014	2.9113121	2.296061	1.627916	365.76562
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc2ccccc2c1)c1ccc(C)cc1	109	14	0.5	1	7	3.5187118	9.8329334	2994	58	27	52	79.330276	1.5255823	19	6	0.10714286	28	56	1	6	0.10714286	27	0	18.542557	15.237604	11.836609	8.7974348	0	453.51801	33	0	27	0	0	0	1	4	0	1	37	23.001425	18.087212	15.947527	12.47633	0	0.35823497	6.2094536	182	1.3546531	2.5807538	-2.5807538	0.13067566	0.18065169	41.723045	68.246178	0	0	8.458519	19.342672	4.1846013	35.419662	178.92035	0	0	0	13.566921	37.918884	0.79530281	0.65188402	0.12625852	0.20469721	0.34811595	0.078438684	324.30923	265.82581	51.485802	83.471596	141.95502	31.985792	2.579	-2.5780001	2.579	-2.5780001	0.1306708	0.18076028	0.79530281	0.65188402	0.12625852	0.20469721	0.34811595	0.078438684	324.30923	265.82581	51.485802	83.471596	141.95502	31.985792	0.1306708	0.18076028	24.68371	10.545954	5.1199999	17.70397	7.4793377	3.6015139	4.0125446	67.397064	30.120934	12.972053	4	0	0	0	24	56.468704	0	0	0	301.75626	36.03175	0	5.8670201	0	73.455894	6.8792672	0	32.990112	12.835588	0	296.07129	0	33.326015	12.59503	81.768028	19.596598	3.1014678	9.1278973	13.780325	282.29095	5.6876111	40.20528	77.239998	0.76551473	407.78082	592.43536	5.9549999	4.488996	-233.98186	-1954.4637	62.518181	-9.0487299	9.0487299	-0.98260999	80.206787	10.400859	-5.0860109	59.58382	0.050834399	-10.203399	-0.93085337	6.5231338	0.51142472	4.5789919	64.66983	6.18257	-235.65677	-1927.9738	150.31406	-9.0052004	9.0052004	-1.42011	1.8812817	9032.6387	4.4628272	4.46175	-217.22005	-1910.1742	44.482689	-9.1478901	9.1478901	-1.07727	699.03113	372.17432	326.85681	613.534	85.497131	959.83752	842.63684	45.317505	117.20071	0.5324145	0.46758547	0.87769192	0.12230805	1.3730971	1.2054354	447.80539	1.0880624	0.079776973	4.5887489	2.054759	1.2960838	416.8125
0	O=C(Oc1[nH0]c([nH0][nH0]1c1ccccc1)CCc1ccccc1)C	109	12	0.5	1	6	3.3818347	8.7501888	1283	30	17	40	61.576717	1.539418	17	7	0.16666667	17	42	1	7	0.16666667	24	0	12.845854	10.687716	7.4588804	5.5284739	1	307.353	23	0	18	0	0	0	3	2	0	0	25	16.070704	12.372033	11.220346	7.5268402	0	0.45137304	5.643856	116	1.511539	1.6588672	-1.6588672	0.16815946	0.15963097	57.306694	49.353413	0	11.190562	0	32.14904	0	35.419662	98.03923	9.4210396	5.6825762	2.503756	13.566921	0	0.84674293	0.52325487	0.051077548	0.15325709	0.47674516	0.10217953	266.41318	164.63318	16.070677	48.219719	149.99971	32.14904	1.661	-1.6619999	1.661	-1.6619999	0.1679711	0.15944645	0.84674293	0.52325487	0.051077548	0.15325709	0.47674516	0.10217953	266.41318	164.63318	16.070677	48.219719	149.99971	32.14904	0.1679711	0.15944645	17.811199	8.909091	5.2349792	12.228417	6.0023327	3.4766545	3.191262	47.919479	24.758518	8.9997225	3	0	0	0	14	28.670536	0	0	0	221.31892	52.542912	0	2.97774	10.999887	42.970573	23.862217	0	5.513495	37.736813	0	179.18858	0	37.711788	8.6518002	23.862217	46.224995	0	9.8992682	2.7567475	214.16866	7.7454643	33.326015	57.009998	0.72427815	314.6329	424.35767	2.8959999	2.2717855	-164.64398	-1117.2329	62.650681	-9.18606	9.18606	-0.46788999	60.388584	18.07258	-4.8591819	39.388954	0.10599753	-0.19840455	-0.075370304	4.2813797	1.5853273	-1.3849577	44.248138	2.0284708	-165.0378	-1110.0244	14.82225	-9.1723204	9.1723204	-0.50659001	0.57204139	5572.9614	4.258183	2.2240314	-150.3343	-1094.0677	17.792219	-9.4003201	9.4003201	-0.75143999	581.18707	351.56372	229.62335	516.26141	64.925667	583.94733	381.63403	121.94037	202.31332	0.60490632	0.39509371	0.88828784	0.11171217	1.0047494	0.65664572	337.53467	1.0217959	0.057767566	4.0320406	2.0190105	0.96909624	300.79688
0	Nc1ccc(cc1)C=Cc1cccc(N)c1	109	10	0.5	1	5	3.1193609	7.6532807	499	19	12	30	38.60078	1.2866926	14	4	0.12903225	12	31	1	5	0.16129032	18	0	8.9282036	7.7735028	5.1307683	4.5534182	0	210.28	16	0	14	0	0	0	2	0	0	0	17	11.380469	9.3804693	7.7371836	6.5824828	0	0.56510133	5.0874629	78	1.6428347	1.1496087	-1.1496087	0.10779403	0.26291957	13.399102	42.653858	34.476051	0	0	0	0	53.436695	73.529427	0	0	0	0	13.302238	0.94236398	0.60775542	0.057636008	0.057636008	0.39224458	0	217.49513	140.26836	13.302238	13.302238	90.529015	0	1.147	-1.15	1.147	-1.15	0.10810811	0.26260871	0.94236398	0.60775542	0.057636008	0.057636008	0.39224458	0	217.49513	140.26836	13.302238	13.302238	90.529015	0	0.10810811	0.26260871	12.456747	6.0743804	4.0767999	8.5233278	4.0398445	2.6537278	2.1520574	36.175102	13.984898	6.6549001	0	0	0	2	12	0	0	0	35.484978	162.50203	13.399102	0	3.0214	65.794373	0	0	0	6.37115	0	0	141.14548	35.286369	5.513495	7.0636802	0	0	0	6.37115	5.513495	206.93985	35.286369	0	52.040001	0.66514164	230.79738	316.14316	3.2030001	2.8171294	-104.00653	-602.96362	57.858459	-7.9696398	7.9696398	-0.30096999	66.704666	11.534896	-1.1621794	36.317947	0.0000796	-0.86991006	0.22970515	3.385478	0.75511581	15.236562	37.480125	0.50001001	-104.12592	-599.70892	64.519257	-8.1751204	8.1751204	-0.52250999	0.048776265	3164.4768	3.8792877	0.71057582	-95.320892	-589.6991	57.449902	-8.1702003	8.1702003	-0.51384997	464.74377	272.15289	192.59087	444.03876	20.705019	312.15936	221.47949	79.562027	90.679878	0.58559775	0.41440228	0.95544851	0.044551473	0.67168063	0.47656259	253.24727	0.89007407	0.00000232	3.9582901	1.5069524	0.006024928	236.25
0	FC(F)(F)C(C(=O)Nc1[nH0]cccc1)C(F)(F)F	109	8	0.5	1	4	2.8834107	8.062602	596	25	6	24	48.490227	2.020426	6	5	0.20833333	6	24	1	5	0.20833333	17	0	8.5100002	4.8867512	4.474524	2.1547005	0	272.14798	18	0	9	0	6	0	2	1	0	0	18	13.974691	5.5604777	8.121027	2.8189318	0	0.50325835	5.1699252	90	2.6823213	1.9569567	-1.9569567	0.20930573	0.15855014	16.745916	21.326929	11.190562	8.6190128	12.949531	0	18.091003	24.509808	12.254904	0	71.451813	5.6825762	13.566921	0.13689101	0.76710904	0.58931947	0.089533821	0.23289098	0.4106805	0.14335717	166.09895	127.60291	19.386389	50.426922	88.922958	31.040535	1.957	-1.959	1.957	-1.959	0.20950434	0.158244	0.76710904	0.58931947	0.089533821	0.23289098	0.4106805	0.14335717	166.09895	127.60291	19.386389	50.426922	88.922958	31.040535	0.20950434	0.158244	16.055555	5.9698215	4.8979592	12.297843	4.4948692	3.6411846	3.0709553	26.184757	16.715242	4.9348688	2	0	0	1	13	19.249496	0	0	5.6825762	159.47635	24.140093	0	2.7609	0	55.574097	23.862217	0	4.4107962	0	0	70.143913	0	92.0886	4.8466702	23.862217	106.54621	19.929829	0	20.338671	70.143913	5.2587838	0	41.990002	1.0721642	216.52586	253.83051	1.71452	3.6386681	-211.66043	-1045.6278	-301.87823	-9.5679798	9.5679798	-0.57292998	29.137062	8.25247	-12.050092	11.130981	0.015509508	-6.7137108	-0.006758283	0.9973473	1.3366822	8.7475119	23.181072	4.2308803	-210.27249	-1034.5566	-286.33362	-9.5703402	9.5703402	-0.70762002	0.66720343	2610.2173	3.0969613	3.889776	-191.69339	-999.21167	-319.06561	-9.5441599	9.5441599	-0.73053002	406.86469	154.1465	252.71819	363.92328	42.941391	301.6647	495.07492	98.571678	193.41022	0.37886429	0.62113571	0.89445782	0.1055422	0.74143744	1.2168049	221.17004	1.4431578	0.053613156	2.978595	1.2790345	0.68967927	188.57812
0	[S+2]([O-])([O-])(c1ccccc1)C(=NNc1ccc(C)cc1)C(=O)c1cccc2ccccc21	109	13	0.46153846	0.85714287	7	3.4426274	9.6580849	2582	52	22	51	80.003838	1.5687027	20	7	0.12962963	23	54	2	8	0.14814815	29	0	17.634308	14.237604	11.179501	8.0534182	0	428.51199	31	0	25	0	0	0	2	3	0	1	34	21.846724	16.93251	14.964364	11.493167	0	0.36875206	6.0874629	164	1.4897796	2.4023588	-2.4023588	0.17344743	0.19358747	46.214058	68.246178	0	8.6190128	0	4.1846013	17.134132	59.92947	152.94632	0	3.8753545	0	13.566921	32.016521	0.83551311	0.64498055	0.11207227	0.1644869	0.35501948	0.052414622	339.83038	262.33459	45.583443	66.902176	144.39798	21.318733	2.402	-2.401	2.402	-2.401	0.17360532	0.1936693	0.83551311	0.64498055	0.11207227	0.1644869	0.35501948	0.052414622	339.83038	262.33459	45.583443	66.902176	144.39798	21.318733	0.17360532	0.1936693	24.134949	10.950521	5.7421875	17.735096	7.9580412	4.1391902	4.5527945	64.841858	29.958139	12.401168	4	0	0	1	22	55.004482	0	0	9.4210396	295.36313	30.346483	0	5.2304201	0	72.869431	6.8792672	0	30.233366	18.213741	0	287.43689	0	36.082764	12.4143	72.033905	16.663008	1.5507339	6.37115	25.790905	282.29095	6.8095174	40.20528	75.599998	0.75267524	406.73257	569.31854	5.914	4.8293843	-218.62846	-1790.5089	53.929211	-8.7316198	8.7316198	-0.94385999	92.966309	14.779795	-3.0067484	65.881859	0.043504927	-11.694063	0.23141228	6.7739	1.8198823	5.2558422	68.888603	4.8640151	-220.2326	-1767.9001	174.50761	-8.8836899	8.8836899	-1.85756	1.6160549	7656.2578	4.2269468	4.0813079	-201.97893	-1743.7758	47.026539	-8.8267202	8.8267202	-0.86223	703.18079	368.39771	334.78308	640.15143	63.029331	884.89124	803.81415	33.614624	81.07711	0.52390182	0.47609815	0.9103654	0.089634605	1.2584122	1.1431117	437.48438	1.0471466	0.19998257	3.5210509	2.9566233	1.5745932	409.21875
0	Clc1ccc(cc1)C1Sc2[nH0][nH0]c([nH0]2N1)c1ccc(OCC)cc1	109	15	0.46666667	0.875	8	3.5411766	8.8386154	1453	36	17	39	70.040459	1.7959092	15	5	0.11904762	17	42	0	5	0.11904762	25	0	14.511786	9.9032593	8.8744507	4.8885164	0	358.853	24	0	17	1	0	0	4	1	0	1	27	16.518297	11.405413	11.741515	6.6397595	0	0.44886449	5.7548876	130	1.3062338	1.5883256	-1.5883256	0.13111958	0.21718711	19.524445	70.329056	13.741035	11.190562	13.166624	0	0	94.485641	73.852371	18.842079	0	3.8753545	0	2.503756	0.9392066	0.60202992	0.019841038	0.060793377	0.39797005	0.04095234	301.96518	193.5592	6.3791108	19.545734	127.95172	13.166624	1.586	-1.59	1.586	-1.59	0.13114753	0.21698113	0.9392066	0.60202992	0.019841038	0.060793377	0.39797005	0.04095234	301.96518	193.5592	6.3791108	19.545734	127.95172	13.166624	0.13114753	0.21698113	17.415638	7.7091413	3.7588758	14.515288	6.3713536	3.0877886	3.8534181	50.203896	23.654104	9.7438345	2	0	0	1	16	18.842079	0	0	9.4210396	244.88988	35.319462	0	4.2389998	10.999887	52.990814	0	20.926258	3.185575	0.69307917	0	150.15958	2.3471277	109.93763	9.6489697	0	46.102474	0.69307917	10.776131	26.90233	141.14548	20.926258	104.6942	51.970001	0.81805241	321.51093	438.66748	4.4990001	5.2781348	-177.57086	-1195.167	133.06517	-8.4657497	8.4657497	-0.83714002	61.869789	15.600519	1.2488333	38.657814	0.017175993	-1.6410722	-0.71080059	5.8132744	0.19325367	2.4918051	37.408981	4.8780928	-178.54742	-1190.8955	73.029869	-8.8577299	8.8577299	-0.74087	0.46590063	7703.4111	4.6332235	5.9244223	-159.88211	-1163.2516	107.50466	-8.8315802	8.8315802	-1.04369	604.61877	298.35254	306.26627	587.64838	16.970394	473.1871	486.96338	7.9137483	13.77627	0.49345559	0.50654441	0.97193205	0.028067924	0.78262055	0.80540562	357.1405	1.1148289	0.043191582	4.4804878	1.7364051	0.93116117	321.89062
0	O=[N+]([O-])c1ccc2OC3(N(CCCCCCCCCCCC)c4ccccc4C3(C)C)C=Cc2c1	109	20	0.5	1	10	3.9775302	9.9342003	4163	62	12	75	100.32267	1.3376356	40	15	0.1923077	12	78	2	15	0.1923077	64	0	21.593498	19.474327	13.44362	11.683174	0	476.66098	35	0	30	0	0	0	2	3	0	0	38	24.890694	21.028887	16.903831	13.62374	0	0.33549348	6.2479277	184	1.3446773	2.1148512	-2.1148512	0.12854154	0.15014304	178.83719	50.875027	0	0	0	6.6995511	0	47.674564	183.57446	0	0	0	33.931049	2.503756	0.91443217	0.53101802	0.072277568	0.08556781	0.46898201	0.013290239	460.96124	267.68384	36.434803	43.134354	236.41177	6.6995511	2.1240001	-2.112	2.1240001	-2.112	0.12806027	0.15056819	0.91443217	0.53101802	0.072277568	0.08556781	0.46898201	0.013290239	460.96124	267.68384	36.434803	43.134354	236.41177	6.6995511	0.12806027	0.15056819	28.01939	12.697531	6.0277009	23.055901	10.385186	4.9084401	6.8411374	84.077721	48.88028	14.140174	0	0	0	0	28	0	0	0	0	417.33136	58.292427	0	8.4153996	14.124202	7.0856161	0	69.374588	6.37115	0	0	141.14548	206.32724	110.73497	14.41474	7.0856161	10.999887	54.059322	11.614578	5.513495	329.82953	36.082764	99.978043	58.290001	0.67867416	504.09561	702.34149	10.193	5.3862376	-249.95792	-2330.4729	-8.6410103	-8.4683599	8.4683599	-0.99502999	91.685921	31.188513	-3.9126215	62.40987	0.17855242	-0.92236257	1.2592474	9.4990826	0.73015517	-12.849344	66.322495	5.4022889	-250.63046	-2310.6758	12.66995	-8.5451698	8.5451698	-1.21861	1.0707816	14360.43	5.4888191	5.1457615	-233.07663	-2297.8887	-36.237911	-8.4100504	8.4100504	-1.1267	836.86298	597.14026	239.72273	751.33588	85.527107	1268.3259	506.2944	357.41751	762.03149	0.71354604	0.28645399	0.89780033	0.10219965	1.5155717	0.60499078	552.90607	0.95026332	0.076140627	5.0771737	2.5650544	1.4009745	501.60938
0	s1cc([nH0]c1C(C#N)=Cc1ccc(OC)cc1)c1occc1	109	13	0.46153846	0.85714287	7	3.4400704	8.5978565	1165	29	16	34	56.467319	1.6608034	12	6	0.16666667	16	36	1	7	0.19444445	18	1	12.631821	9.6961527	7.4352326	4.3927345	0	308.36099	22	0	17	0	0	0	2	2	0	1	24	15.363597	11.53517	10.796356	6.3409014	0	0.46637034	5.5849624	112	1.4595472	1.6012161	-1.6012161	0.11236956	0.28817573	33.673271	82.790741	24.564892	28.219137	0	0	0	63.483059	38.740772	0	17.742489	0	5.6825762	5.0075121	0.96435499	0.43566012	0.035644982	0.035644982	0.56433988	0	289.21436	130.65642	10.690088	10.690088	169.24805	0	1.601	-1.6	1.601	-1.6	0.11242973	0.28812501	0.96435499	0.43566012	0.035644982	0.035644982	0.56433988	0	289.21436	130.65642	10.690088	10.690088	169.24805	0	0.11242973	0.28812501	16.84375	8.203125	4.3083901	11.734961	5.6076837	2.9048498	2.9911792	44.625515	21.210484	8.8991117	2	0	0	0	14	23.425066	0	0	0	230.63812	37.299717	0	4.475884	10.999887	16.78553	0	47.661102	4.115149	44.891212	0	152.97269	17.643185	36.521114	8.6294003	9.5073462	58.844772	0	25.960323	11.391144	141.58154	17.643185	66.661552	59.049999	0.77022773	299.90445	400.35043	3.155	5.1294494	-155.52841	-997.66986	86.428001	-8.6070499	8.6070499	-0.77925998	51.4673	12.599546	0.44633159	25.690105	0.057126682	-6.5150805	0.26164693	2.2910898	1.8983239	10.567787	25.243773	4.6288786	-157.27577	-996.97424	53.645302	-8.7369804	8.7369804	-0.81130999	0.40720743	4512.4023	3.8253765	4.7217984	-142.77675	-973.77258	82.305069	-8.8824701	8.8824701	-1.08874	557.3183	365.53891	191.7794	534.80188	22.516413	585.22778	306.84705	173.75952	278.38077	0.65588892	0.34411106	0.95959866	0.040401351	1.0500782	0.5505777	322.77887	1.0764798	0.082100138	3.6983969	1.9744476	1.0597062	286.45312
0	FC(F)(F)C1(O)NC(O)(C(C(=O)OCC)C(c2ccc(OC)cc2)C1C(=O)OCC)C(F)(F)F	109	11	0.45454547	0.83333331	6	3.1727252	9.9714403	2799	68	6	57	106.83298	1.8742629	23	15	0.25862068	6	58	2	15	0.25862068	50	0	18.159121	12.455666	9.9329491	5.845623	1	503.392	34	0	20	0	6	0	1	7	0	0	35	26.11252	13.284093	15.584883	6.7912235	0	0.32963872	6.129283	180	2.7737911	3.7821667	-3.7821667	0.11445356	0.096890874	63.386131	85.28035	8.6190128	0	20.648346	29.416998	18.091003	64.213699	24.509808	0	71.451813	0.13689101	27.133842	23.046349	0.72823095	0.48285356	0.11542356	0.27176905	0.51714641	0.15634547	317.46082	210.4924	50.317081	118.47343	225.44185	68.156349	3.777	-3.7780001	3.777	-3.7780001	0.11464125	0.096876651	0.72823095	0.48285356	0.11542356	0.27176905	0.51714641	0.15634547	317.46082	210.4924	50.317081	118.47343	225.44185	68.156349	0.11464125	0.096876651	30.225306	11.170909	5.7969322	25.751192	9.468956	4.8961654	7.1716738	60.592239	40.68576	10.518606	5	0	0	3	23	27.133842	0	0	0	300.20325	45.386787	32.816418	2.2423999	79.78109	31.00996	69.724205	41.852516	12.007167	35.383869	4.4107962	70.572739	0	161.65614	10.11263	69.724205	151.53102	42.351376	12.839799	0	70.572739	57.343445	102.0359	114.32	0.92618853	435.93423	543.50922	3.08552	5.6555581	-357.31171	-2947.9368	-564.44696	-9.2202902	9.2202902	0.024529999	94.490471	30.626841	-1.9757586	49.915073	0.028676828	-7.2436152	0.98353893	9.5203505	4.6332207	3.4159946	51.890831	6.2221336	-356.54315	-2889.2383	-517.24274	-9.2610197	9.2610197	-0.32185999	0.6166597	6962.0171	3.718899	5.6089158	-328.96289	-2878.1709	-567.76086	-9.4437599	9.4437599	-0.16417	635.56305	375.3053	260.25778	536.53082	99.032234	1417.5281	983.25385	115.04754	434.27429	0.59050834	0.40949166	0.8441819	0.1558181	2.23035	1.5470594	440.22107	1.2613376	0.46293291	2.6040874	2.5371475	1.7717994	399.09375
0	N(=Nc1ccc(N=Nc2ccccc2)c(C)c1)c1ccccc1	109	15	0.46666667	0.875	8	3.6522048	8.6988649	1446	30	18	39	53.420063	1.3697453	16	5	0.12195122	18	41	2	7	0.17073171	21	0	12.794408	11.005553	7.3538284	6.059401	0	300.36499	23	0	19	0	0	0	4	0	0	0	25	15.907567	13.07914	11.309663	8.6766701	0	0.45137304	5.643856	114	1.3208655	1.2502915	-1.2502915	0.071333669	0.11942049	12.796158	82.248222	0	0	0	0	0	106.74055	73.529427	37.684158	0	0	0	0	1	0.69634241	0	0	0.30365762	0	312.9985	217.95413	0	0	95.04438	0	1.252	-1.253	1.252	-1.253	0.071086265	0.1189146	1	0.69634241	0	0	0.30365762	0	312.9985	217.95413	0	0	95.04438	0	0.071086265	0.1189146	17.811199	9.4746094	5.7856674	11.516165	5.9920526	3.5978444	3.0002377	48.50869	20.131311	9.2701015	4	0	0	0	15	37.684158	0	0	0	237.12743	26.798204	0	6.82582	0	0	0	0	3.185575	66.652031	0	229.36139	0	44.353004	9.2414999	0	66.652031	0	3.185575	11.02699	229.36139	0	33.326015	49.439999	0.69652468	312.9985	431.2338	6.2509999	0.43084452	-150.74631	-998.80682	178.01752	-8.9626303	8.9626303	-0.44755	64.271843	1.2630621	-1.2929072	46.173527	0.051716037	0.50641686	-0.13576923	4.6941547	0.24115504	12.225152	47.466434	0.306811	-150.9422	-1000.0165	138.47945	-9.00879	9.00879	-0.53434998	0.032839932	7051.5078	4.8452516	0.40371895	-136.28612	-977.0105	154.57314	-9.0101299	9.0101299	-0.45960999	598.50781	314.17639	284.33142	598.50781	0	393.34885	356.26724	29.844992	37.0816	0.52493286	0.47506717	1	0	0.65721589	0.59525913	344.69958	0.9943803	0.019850807	5.0050559	1.5060275	0.70517683	302.0625
0	ClC#CC1(C)CCC2=C1CCC1C2CCC2(C)CC(OC(=O)C)CCC12C	109.5	14	0.5	1	7	3.4177859	9.2080154	1739	55	0	60	75.909332	1.2651556	33	7	0.11111111	0	63	2	8	0.12698413	60	1	18.046402	16.096012	11.125895	9.9149971	1	388.979	27	0	24	1	0	0	0	2	0	0	30	19.449383	16.742277	12.722911	10.621957	0	0.41024774	5.9068904	156	1.5361518	1.3626884	-1.3626884	0.19028266	0.22900742	173.35973	9.1703148	0	0	0	14.708499	0	126.64144	57.720928	0	0	0	13.566921	2.503756	0.92260152	0.50401652	0.040411931	0.077398479	0.49598348	0.036986548	366.89243	200.43304	16.070677	30.779177	197.23854	14.708499	1.3660001	-1.36	1.3660001	-1.36	0.18960468	0.22941177	0.92260152	0.50401652	0.040411931	0.077398479	0.49598348	0.036986548	366.89243	200.43304	16.070677	30.779177	197.23854	14.708499	0.18960468	0.22941177	20.280001	7.0529513	3.1455576	19.048292	6.6080351	2.9416671	4.6619182	68.028168	39.369831	11.013517	1	0	0	0	24	13.566921	0	0	0	340.71307	17.212255	0	6.2310081	0	7.7454643	41.330753	34.376179	8.8215923	6.37115	0	0	169.81564	172.4527	10.9063	34.862103	0	8.8215923	47.215977	0	169.81564	7.7454643	172.4527	26.299999	0.70123821	397.6716	554.70306	6.8319998	4.4483037	-196.93947	-1722.8539	-61.24049	-9.2187901	9.2187901	0.83076	96.325142	32.80695	-2.635133	46.739353	0.091638133	-5.116497	0.57223457	11.803229	0.27249548	4.3117394	49.374485	3.9174693	-196.56218	-1697.5276	-5.47823	-9.6916399	9.6916399	0.37246999	0.64918494	7891.1826	4.5040994	4.4151325	-184.58893	-1704.3489	-71.172974	-9.2802801	9.2802801	0.77827001	634.76624	431.85513	202.91112	571.52142	63.244804	589.91412	275.95914	228.94402	313.95499	0.68033725	0.31966275	0.90036523	0.099634796	0.92934072	0.43474132	415.0683	0.96446055	0.1372482	3.6712441	1.5227585	1.3600867	403.3125
0	O=C1c2ccccc2CC1=Cc1ccccc1	109.5	9	0.44444445	0.80000001	5	2.9632988	7.8627081	522	24	12	29	33.8619	1.1676517	12	1	0.032258064	12	31	2	2	0.064516127	17	0	9.3888578	8.9806099	5.726615	5.522491	1	220.271	17	0	16	0	0	0	0	1	0	0	19	11.664926	10.664926	8.3433371	7.7659864	0	0.56150466	5.2479277	90	1.5737872	0.91526252	-0.91526252	0.20737393	0.3135398	21.649164	42.653858	0	8.458519	0	0	0	16.671984	110.29414	0	0	0	13.566921	0	0.9363935	0.65886831	0.063606493	0.063606493	0.34113169	0	199.72766	140.53304	13.566921	13.566921	72.761543	0	0.91500002	-0.91600001	0.91500002	-0.91600001	0.20765027	0.31331879	0.9363935	0.65886831	0.063606493	0.063606493	0.34113169	0	199.72766	140.53304	13.566921	13.566921	72.761543	0	0.20765027	0.31331879	12.055402	5.3254437	2.5599999	7.9409904	3.406234	1.5991392	1.5911101	36.963516	14.076484	6.9150057	1	0	0	0	15	13.566921	0	0	0	182.7276	8.458519	0	3.50897	0	5.6876111	0	0	33.418941	22.05398	0	158.78867	17.643185	0	6.8895502	23.862217	0	0	12.7423	0	177.65706	23.330795	0	17.07	0.68207693	213.29459	322.94156	3.8889999	2.664762	-109.8168	-663.2962	39.853222	-9.4130898	9.4130898	-0.46261999	52.783913	14.114846	1.2809824	30.883076	0.00220211	-3.4638026	-0.7132805	2.9385839	0.092091992	5.5584869	29.602093	2.3105445	-109.96417	-660.21588	27.06768	-9.2902002	9.2902002	-0.47071999	0.55586338	2380.8052	3.2876327	2.5977845	-102.8933	-650.45288	31.81496	-9.5195799	9.5195799	-0.53338999	450.64111	271.78531	178.85579	430.72534	19.915773	248.68356	163.83189	92.929527	84.851662	0.60310817	0.39689186	0.95580566	0.044194315	0.55184394	0.36355296	250.59888	0.93738568	0.078960657	3.368504	1.3652422	0.94654757	234.98438
0	O=[N+]([O-])c1cc(OC)c(OC)cc1C(=O)c1ccc(C)cc1	109.5	11	0.45454547	0.83333331	6	3.146822	8.649044	1023	36	12	37	58.536774	1.582075	15	8	0.21052632	12	38	2	8	0.21052632	24	0	12.452557	9.9641018	6.4936919	4.4760675	0	301.298	22	0	16	0	0	0	1	5	0	0	23	16.275656	11.284093	10.472764	6.1766701	0	0.4530769	5.523562	110	2.0847495	1.8130432	-1.8130432	0.15691823	0.19046187	77.254913	55.212666	19.125578	8.458519	0	6.6995511	0	31.002581	51.228157	0	0	0	47.497971	5.0075121	0.80362356	0.4469049	0.17415479	0.19637644	0.5530951	0.022221658	242.28241	134.73622	52.505482	59.205032	166.75124	6.6995511	1.814	-1.812	1.814	-1.812	0.15656009	0.19039735	0.80362356	0.4469049	0.17415479	0.19637644	0.5530951	0.022221658	242.28241	134.73622	52.505482	59.205032	166.75124	6.6995511	0.15656009	0.19039735	18.340265	8.203125	4.3083901	13.228945	5.8169842	3.0175238	3.497844	43.271896	22.444105	8.0816021	1	0	0	0	13	13.566921	0	0	0	206.22993	71.013672	0	3.1514201	21.999775	12.773228	0	50.935009	33.418941	70.767738	0	105.85911	0	46.569618	8.0811901	30.947832	21.999775	50.935009	20.043581	2.7567475	105.85911	5.6876111	104.09375	81.349998	0.77661294	301.48746	387.96417	3.3877399	7.3143158	-176.02681	-1154.4586	-48.67812	-9.77596	9.77596	-1.1743	88.080917	11.539117	-3.7904339	43.183697	0.17220186	-6.3272915	1.7975296	3.3778095	0.45616797	28.010565	46.974129	6.7265	-176.52715	-1142.5986	-47.062359	-9.7540503	9.7540503	-1.31426	1.3591626	3849.0208	3.5741849	6.9271188	-162.75522	-1130.9271	-65.9814	-9.8848896	9.8848896	-1.23358	533.86572	330.99628	202.86943	415.13699	118.72872	600.42725	367.59943	128.12683	232.82782	0.61999911	0.38000089	0.77760565	0.22239436	1.1246784	0.68856156	318.38834	1.0788336	0.13470319	3.5220246	1.6988274	1.2926512	279.28125
0	S=C(N)NCc1ccccc1.O=C(O)C1CCC(OC1(C)C)(C)C(O)(CC)CC	109.5	8	0.5	1	4	2.7646677	8.5067911	723	44	6	65	97.229111	1.4958324	36	15	0.23076923	6	65	2	15	0.23076923	57	0	19.012655	14.999636	10.538897	7.9747095	0	424.60599	29	0	22	0	0	0	2	4	0	1	29	22.294682	15.880469	13.404632	8.9798756	0	0.36205125	5.8579812	142	0.0000000152	2.6048353	-2.6048353	0.10190842	0.14809091	124.09236	21.326929	57.24155	0	20.648346	14.708499	0	106.42345	98.769875	0	0	0	13.703812	24.689957	0.84686488	0.50578213	0.07972049	0.15313514	0.49421787	0.073414646	407.85416	243.5871	38.393768	73.75061	238.01768	35.356846	2.605	-2.6029999	2.605	-2.6029999	0.10172745	0.14829044	0.84686488	0.50578213	0.07972049	0.15313514	0.49421787	0.073414646	407.85416	243.5871	38.393768	73.75061	238.01768	35.356846	0.10172745	0.14829044	27.034483	11.571428	7.5711999	24.646076	10.512897	6.8612046	8.9345407	71.032547	43.369453	11.943206	5	0	0	5	20	33.888268	0	0	23.425066	314.03528	27.875124	40.700764	3.6442001	76.293167	8.0299854	34.862103	25.385227	7.5963712	0	0	88.215919	75.473625	230.26169	11.97337	34.862103	25.385227	47.806774	3.185575	32.897186	182.12912	8.0299854	211.8221	136.89999	0.71466446	481.60477	594.13336	4.23	5.0462861	-225.66811	-1970.6348	-173.05612	-8.3216896	8.3216896	0.28830001	82.270645	18.349115	-3.2839973	42.301205	0.067448139	2.8289115	1.1354651	9.1490679	1.6508188	11.268341	45.585201	4.9123249	-227.8577	-1944.1895	-113.09247	-8.8212404	8.8212404	0.054129999	0.46644151	9616.1475	4.7589102	4.6382098	-210.2299	-1936.9397	-159.28087	-8.6107101	8.6107101	-0.59210998	709.67896	488.32065	221.35829	616.91528	92.763641	1272.0753	576.19562	266.96237	695.8797	0.68808675	0.31191328	0.86928785	0.13071212	1.7924659	0.81191027	498.85388	0.96590543	0.094182864	4.4638553	1.7729975	1.3699226	439.59375
0	S(C)C(N(CC=C)CC=C)=C(C#N)C(=O)N	109.5	7	0.42857143	0.75	4	2.7092233	7.7427759	442	22	0	31	52.168091	1.6828417	15	10	0.33333334	0	30	4	13	0.43333334	25	1	10.087898	6.9831276	5.7925787	2.3829932	0	237.327	16	0	11	0	0	0	3	1	0	1	15	12.552042	8.2675848	7.6161208	3.4891286	0	0.521222	4.9068904	66	4.6301618	1.56742	-1.56742	0.16706742	0.23301323	56.242352	34.267929	22.508045	17.238026	0	12.949531	0	20.72374	24.509808	64.363152	17.742489	0	13.566921	6.6511192	0.88592923	0.50748265	0.069534406	0.11407077	0.49251735	0.04453636	257.59555	147.55724	20.21804	33.167572	143.20589	12.949531	1.564	-1.567	1.564	-1.567	0.16751918	0.23292917	0.88592923	0.50748265	0.069534406	0.11407077	0.49251735	0.04453636	257.59555	147.55724	20.21804	33.167572	143.20589	12.949531	0.16751918	0.23292917	16	9.0740738	5.2644629	12.903087	7.2042093	4.1307368	5.8097835	36.363895	21.616104	6.7715254	2	0	0	1	10	31.30941	0	0	17.742489	204.68608	21.625143	0	1.015884	32.897186	8.3830976	23.862217	84.54026	0	35.998657	0	35.286369	0	96.421127	6.7316399	23.862217	34.18367	0	20.909227	32.897186	35.286369	42.137939	128.1123	70.120003	0.7369287	290.76312	322.0488	1.247	6.5992751	-119.16019	-740.8761	60.769669	-8.91644	8.91644	-0.66337001	45.24147	8.4109697	-0.94930881	18.291424	0.061591029	-4.814908	-2.2384419	4.6903763	0.41339284	16.025551	19.240732	5.8013206	-120.93192	-734.04047	57.28849	-9.5444002	9.5444002	-0.70015001	0.66487378	1852.9034	2.7941699	5.7362618	-108.33455	-719.26172	59.329811	-9.2569504	9.2569504	-0.97517997	447.35327	251.8093	195.54398	406.55457	40.798714	393.82974	306.41739	56.265324	87.412331	0.56288689	0.43711311	0.90879977	0.09120021	0.88035512	0.68495619	282.54797	0.9800573	0.51484877	2.1348355	1.6062229	1.5318077	242.15625
0	S(C)C(SC)=N[S+2]([O-])([O-])c1ccc(C)cc1	109.5	9	0.44444445	0.80000001	5	2.9269185	7.6973228	453	22	6	29	52.801563	1.8207436	13	7	0.24137931	6	29	1	8	0.27586207	22	0	11.747346	6.809401	8.3793039	2.3213673	0	275.41699	16	0	10	0	0	0	1	2	0	3	16	12.181798	7.5604777	7.4915304	3.2103434	0	0.54356444	5	76	2.5004144	1.0881183	-1.0881183	0.26487842	0.21076104	62.898281	37.818829	0	0	0	4.1846013	0	86.913506	0	39.521236	8.0752068	32.016521	0	0	0.86662722	0.61351943	0.11795578	0.13337275	0.38648054	0.015416974	235.22705	166.52647	32.016521	36.201126	104.90171	4.1846013	1.087	-1.087	1.087	-1.087	0.26494941	0.21067157	0.86662722	0.61351943	0.11795578	0.13337275	0.38648054	0.015416974	235.22705	166.52647	32.016521	36.201126	104.90171	4.1846013	0.26494941	0.21067157	14.0625	6.0743804	4.0767999	15.251126	6.6247506	4.4648104	6.3146815	37.67231	26.567692	7.2068052	3	0	0	0	11	40.091728	0	0	0	201.32582	20.757282	0	2.30972	0	48.171688	6.6407428	0	3.185575	80.112862	0	70.572739	0	97.765099	7.2831802	48.171688	15.179776	1.5507339	3.185575	0	70.572739	0	167.78819	46.5	0.86214334	271.42819	319.45615	3.8	5.4197993	-125.3002	-739.31543	-27.79072	-9.1711102	9.1711102	-0.73079002	23.999126	5.4780579	-2.8868196	19.284555	0.006637866	-6.8152761	-0.050669782	1.5177295	0.52575046	-2.2371855	22.171375	6.3953228	-129.84575	-736.98584	91.897919	-10.14755	10.14755	-1.50387	1.6975371	2824.9448	3.202651	5.8763418	-116.75187	-708.51086	-29.48222	-9.2600098	9.2600098	-0.90618002	481.6008	253.86986	227.73094	430.66757	50.933224	275.95654	247.54353	26.138916	28.413002	0.52713752	0.47286245	0.89424181	0.10575818	0.57299852	0.51400149	281.24261	1.1353744	0.10754092	3.3014145	1.5584804	1.0826471	242.57812
0	s1c2CCCCc2c(C#N)c1NC(=O)c1ccccc1	110	10	0.5	1	5	3.1272542	8.3478966	819	30	11	34	53.670769	1.578552	14	4	0.11111111	11	36	1	4	0.11111111	23	1	11.795385	9.2151785	7.5202661	5.3677902	0	282.367	20	0	16	0	0	0	2	1	0	1	22	13.949383	10.53517	9.7920246	6.8745747	0	0.49991596	5.4594316	104	1.5851023	1.3622056	-1.3622056	0.18770093	0.24259053	45.00724	23.535469	20.299505	28.379631	0	12.949531	0	61.523602	40.949314	0	17.742489	0	13.566921	0.13689101	0.89907497	0.50709575	0.051890571	0.100925	0.49290425	0.049034428	237.43726	133.91922	13.703812	26.653343	130.17137	12.949531	1.363	-1.362	1.363	-1.362	0.18782099	0.24229075	0.89907497	0.50709575	0.051890571	0.100925	0.49290425	0.049034428	237.43726	133.91922	13.703812	26.653343	130.17137	12.949531	0.18782099	0.24229075	14.917356	6.8400002	3.2766211	11.25843	5.0795465	2.4046199	2.859386	43.397102	19.862898	8.2547073	2	0	0	1	15	31.30941	0	0	5.6825762	193.14679	21.625143	0	3.750824	0	23.269535	0	47.661102	34.777344	37.736813	0	88.215919	37.736813	32.20726	8.0071201	23.862217	31.059357	0	27.516872	18.940325	163.68954	5.2587838	31.277687	52.889999	0.75415331	264.09061	374.41592	3.3069999	1.998538	-137.4306	-887.08264	34.03421	-8.68297	8.68297	-0.74344999	44.520248	10.514917	1.1836976	35.491787	0.009677382	-2.703047	0.43576792	3.8305748	1.361145	-5.762475	34.308086	2.4890823	-139.10126	-883.96667	32.524578	-8.9174404	8.9174404	-0.88370001	0.10834592	4031.4402	3.7785323	1.4712481	-126.3684	-864.08826	47.402672	-8.81705	8.81705	-0.95776999	514.31287	325.04797	189.26489	479.13333	35.179523	443.04037	257.77878	135.78307	185.2616	0.63200438	0.36799565	0.93159896	0.068401024	0.86142194	0.50121009	296.94458	0.99897665	0.012581683	4.1798687	1.5464714	0.46884793	282.65625
0	S(CC)c1[nH0][nH0]c([nH0]1c1ccccc1)CC[nH0]1c2ccccc2[nH0]c1C	110	12	0.5	1	6	3.3988247	9.1190948	1693	40	20	47	70.778809	1.5059321	21	8	0.16	21	50	0	8	0.16	29	0	15.778286	12.317472	9.8057804	5.7986941	0	363.48898	26	0	20	0	0	0	5	0	0	1	29	17.93251	13.949383	12.775188	7.6590319	0	0.42228913	5.8579812	138	1.3785636	1.685168	-1.685168	0.11638448	0.19423269	73.07827	58.487129	22.381124	13.166624	0	0	0	78.444672	99.782814	18.842079	0	5.6825762	0	0	0.98463607	0.54817832	0.015363907	0.015363907	0.45182166	0	364.18271	202.75214	5.6825762	5.6825762	167.11314	0	1.689	-1.687	1.689	-1.687	0.116045	0.19383521	0.98463607	0.54817832	0.015363907	0.015363907	0.45182166	0	364.18271	202.75214	5.6825762	5.6825762	167.11314	0	0.116045	0.19383521	19.322235	9	4.2244897	14.521252	6.6807518	3.1082344	3.7312646	57.602654	31.837347	10.738956	3	0	0	0	15	24.524654	0	0	0	274.74652	55.646404	0	4.31849	0	53.909729	0	17.233564	4.6558404	19.561485	0	165.83368	0	117.31115	10.6137	0	53.909729	0.69307917	4.6558404	7.0450215	196.09665	17.233564	98.871574	48.529999	0.73104638	369.8653	497.21744	5.1069999	5.2899566	-176.72325	-1378.9988	163.72697	-8.5089102	8.5089102	-0.54721999	58.961388	7.3968287	-2.1303358	37.910423	0.23292293	-1.3997842	0.66270059	3.6522007	0.41178584	9.1063118	40.04076	5.2195992	-178.57138	-1369.709	91.232582	-8.8298197	8.8298197	-0.57529998	0.42846039	6388.0957	4.1921816	5.4872065	-159.96173	-1346.4462	112.52179	-8.8366699	8.8366699	-0.85662001	624.04688	367.41635	256.63055	606.71423	17.332678	620.56622	432.93573	110.78581	187.63049	0.58876401	0.41123599	0.97222537	0.027774639	0.99442244	0.69375509	397.379	1.0148451	0.069481127	3.9219868	2.2271843	1.0338073	358.17188
0	O=[N+]([O-])c1ccccc1C(C#N)c1ccccc1[N+](=O)[O-]	110	8	0.5	1	4	2.9078221	8.5386744	858	34	12	30	52.619537	1.7539846	9	5	0.16129032	12	31	2	5	0.16129032	16	1	10.670786	7.6961522	5.9218431	4.5207257	0	283.24298	21	0	14	0	0	0	3	4	0	0	22	15.405413	9.2507124	10.05775	6.3745747	0	0.46827638	5.4594316	104	2.1648803	1.5627183	-1.5627183	0.17649873	0.16530284	24.509808	71.161125	0	0	0	13.399102	0	0	73.529427	0	17.742489	0	67.862099	0	0.69701725	0.59333187	0.25302413	0.30298275	0.40666813	0.049958613	186.94286	159.134	67.862099	81.2612	109.07004	13.399102	1.5650001	-1.562	1.5650001	-1.562	0.17635782	0.16517286	0.69701725	0.59333187	0.25302413	0.30298275	0.40666813	0.049958613	186.94286	159.134	67.862099	81.2612	109.07004	13.399102	0.17635782	0.16517286	17.355371	8.0222225	4.0500002	11.277642	5.0887375	2.5215666	2.7328074	37.149136	13.010863	7.3787174	1	0	0	0	14	17.742489	0	0	0	161.44914	81.2612	0	3.158484	0	14.171232	0	149.53111	6.37115	0	4.4107962	141.14548	0	5.513495	7.3648801	14.171232	31.059357	101.87002	27.383692	5.513495	141.14548	0	0	115.43	0.82939106	268.20404	341.50717	3.165	1.5582799	-165.23712	-1070.0311	98.070183	-10.53935	10.53935	-1.04567	62.775261	8.8972931	-5.4188547	34.455372	0.008802062	-5.2970228	1.5895429	5.7198	0.81954134	12.104451	39.874226	1.3186269	-165.52635	-1055.7747	122.45855	-10.42165	10.42165	-1.11589	0.25139284	2353.8269	2.8827546	1.7338803	-149.63664	-1039.3784	80.426826	-10.73421	10.73421	-1.21769	451.12903	207.84332	243.28569	333.51056	117.61845	325.27478	380.01227	35.442375	54.737461	0.46071813	0.53928185	0.73927981	0.26072019	0.72102386	0.84235829	276.78397	1.134106	0.27653295	2.5145483	1.5223671	1.3223104	249.75
0	O=C(OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(=O)O)C	110	10	0.5	1	5	3.1257398	9.4048576	1904	37	0	50	77.065765	1.5413153	22	21	0.42857143	0	49	6	21	0.42857143	43	0	15.954453	11.016508	7.8973799	4.1969233	1	406.34	28	0	16	0	0	0	0	12	0	0	27	22.016144	11.48061	12.84402	4.6283331	0	0.36172086	5.7548876	126	5.9796481	3.4494674	-3.4494674	0.084654972	0.095445417	157.71918	40.54361	14.714787	4.9049287	10.324173	88.250992	0	0	0	0	0	0	83.905281	17.782564	0.52106863	0.2431877	0.2431877	0.4789314	0.75681227	0.23574369	217.88251	101.68784	101.68784	200.26302	316.45767	98.575165	3.4430001	-3.448	3.4430001	-3.448	0.084809758	0.095417634	0.52106863	0.2431877	0.2431877	0.4789314	0.75681227	0.23574369	217.88251	101.68784	101.68784	200.26302	316.45767	98.575165	0.084809758	0.095417634	28	14.083333	12.344777	22.823111	11.387444	9.9246511	9.282033	52.453445	39.378555	9.0675983	7	0	0	2	10	67.834602	0	0	0	202.9348	100.76978	27.133842	-0.63910002	0	46.472786	224.04733	46.311485	0	0	0	0	0	166.63008	8.6484804	198.17274	0	25.385227	25.874598	0	0	67.39904	166.63008	168.8	0.85786361	418.14551	473.66501	-1.23904	7.2761483	-268.75775	-2082.2744	-495.4473	-11.11007	11.11007	0.31400999	54.218563	29.697609	-5.7469192	21.217857	0.075109199	-8.1896658	0.64934862	4.3622446	0.87559432	-1.7836082	26.964777	7.0694938	-269.88306	-2030.6187	-461.98026	-11.24589	11.24589	0.27418	1.3610094	5184.1255	3.5718479	7.1949615	-249.78709	-2049.637	-497.64435	-11.15469	11.15469	0.35576999	612.87573	409.63269	203.24304	349.34811	263.52765	1410.3654	700.78204	206.38965	709.58337	0.66837806	0.33162194	0.57001454	0.42998543	2.3012257	1.1434325	417.74176	1.1590569	0.37775332	2.713763	2.1732216	1.6679232	350.57812
0	O=[N+]([O-])c1ccc(cc1)C(=C(C#N)C(=O)OCC)C(C(=O)OCC)C(=O)OCC	110	11	0.45454547	0.83333331	6	3.2757742	9.4883614	2100	46	6	49	81.971596	1.6728897	20	16	0.32653061	6	49	5	17	0.34693879	37	1	16.168486	12.008072	8.7118454	5.808713	1	404.375	29	0	19	0	0	0	2	8	0	0	29	21.974327	13.275657	13.814498	7.1625619	0	0.36205125	5.8579812	134	3.2382483	2.6711028	-2.6711028	0.11398974	0.11779137	65.106819	95.801163	22.508045	0	0	36.11655	14.708499	82.96138	0	0	17.742489	0	74.631813	7.5112681	0.68119889	0.43838936	0.19694422	0.31880111	0.56161064	0.12185689	284.1199	182.84695	82.143082	132.96812	234.24107	50.82505	2.668	-2.6719999	2.668	-2.6719999	0.11394303	0.11788922	0.68119889	0.43838936	0.19694422	0.31880111	0.56161064	0.12185689	284.1199	182.84695	82.143082	132.96812	234.24107	50.82505	0.11394303	0.11788922	27.034483	14.135734	7.8833818	19.876802	10.270401	5.6776609	7.0394044	55.391861	32.402142	10.240239	4	0	0	0	16	58.443253	0	0	0	250.79645	92.267365	0	2.177484	0	30.322008	104.58631	161.37488	7.5963712	3.185575	0	73.758316	0	102.73479	9.9018402	111.67193	31.059357	55.345802	22.972897	5.9423227	70.572739	86.015167	99.978043	148.50999	0.80718219	417.08801	500.97113	2.3859999	3.8926759	-246.35713	-1880.167	-176.62051	-10.85046	10.85046	-1.49467	59.325104	10.790057	-7.4084568	33.817173	0.2075437	1.1931632	1.1735229	4.1289072	1.0378522	9.2078981	41.225632	3.9356766	-247.12909	-1856.4304	-156.43053	-10.63412	10.63412	-1.67439	0.66917008	6155.1558	3.9014618	3.8582494	-226.75211	-1849.428	-179.76796	-10.91532	10.91532	-1.5616601	653.60095	403.45209	250.14888	500.33459	153.26637	1076.4102	668.39783	153.30321	408.01236	0.61727583	0.38272417	0.76550466	0.23449533	1.646892	1.0226389	426.01712	1.1106819	0.30509633	3.3193736	2.0318129	1.8334734	364.07812
0	O=C(Nc1ccccc1CCNCCc1ccccc1NC(=O)C)C	110	14	0.5	1	7	3.6796911	8.9611835	1832	32	12	50	72.902954	1.4580591	25	12	0.23529412	12	51	2	12	0.23529412	37	0	14.763726	12.447229	8.4771624	6.3618073	0	339.439	25	0	20	0	0	0	3	2	0	0	26	18.070704	13.949383	12.058551	8.2708569	0	0.41335541	5.7004399	118	1.6288108	2.0175982	-2.0175982	0.1101018	0.16164	110.60986	34.123089	8.6190128	17.238026	25.899061	0	0	72.714165	73.529427	0	0	0	27.133842	0.41067299	0.85566604	0.46934602	0.074388914	0.14433399	0.53065401	0.069945075	316.83359	173.7881	27.544516	53.443577	196.48904	25.899061	2.02	-2.017	2.02	-2.017	0.10990099	0.16162618	0.85566604	0.39808953	0.074388914	0.14433399	0.60191047	0.069945075	316.83359	147.40346	27.544516	53.443577	222.8737	25.899061	0.10990099	0.16162618	21.301775	11.658402	8.0443211	16.115904	8.710041	5.9534507	5.6148071	56.773827	31.226175	10.095207	3	0	0	3	16	27.133842	0	0	11.365152	261.91794	39.298164	5.6825762	2.9781401	18.01075	46.53907	47.724434	36.879158	6.37115	37.736813	0	141.14548	0	72.165527	10.17691	47.724434	0	18.01075	6.37115	41.534996	178.88228	47.396725	66.652031	70.230003	0.6920318	370.27716	490.49625	2.2290001	5.3709931	-180.68494	-1295.9758	-34.52898	-8.6803303	8.6803303	-0.021570001	67.187981	17.636353	-5.7098761	46.553688	0.055017319	-0.89109564	0.95473403	5.7505655	0.45702785	-3.7623739	52.263565	4.8643627	-181.09872	-1289.1639	-13.47027	-8.6786299	8.6786299	-0.17044	0.91828662	8983.7256	5.1445498	5.2361112	-166.06047	-1272.6902	-44.76075	-8.6518602	8.6518602	-0.15169001	659.86536	444.44644	208.73839	562.15906	97.706306	897.7818	421.02533	235.70805	476.75647	0.67354113	0.31633481	0.85192996	0.14807007	1.360553	0.63804734	393.75043	0.94436169	0.10029583	4.7324061	1.6612968	1.4987301	359.4375
0	O=C(OC1C2OCC(O2)C(OC(=O)C)C1OC(=O)C)C	110	8	0.5	1	4	2.8369439	8.3982067	749	29	0	36	55.097752	1.530493	16	9	0.24324325	0	37	3	9	0.24324325	34	0	11.359844	8.0938578	6.1692152	3.2415817	1	288.25198	20	0	12	0	0	0	0	8	0	0	21	14.861443	8.3259087	9.3799181	3.4736323	0	0.48464775	5.3923173	102	2.1807189	2.3998168	-2.3998168	0.10814568	0.14418618	94.631508	44.808994	19.619715	11.154908	0	44.125496	0	0	0	0	0	0	40.700764	12.518781	0.63617516	0.19890682	0.19890682	0.36382487	0.80109316	0.16491804	170.21512	53.219543	53.219543	97.345039	214.34062	44.125496	2.401	-2.3989999	2.401	-2.3989999	0.10828821	0.14422676	0.63617516	0.19890682	0.19890682	0.36382487	0.80109316	0.16491804	170.21512	53.219543	53.219543	97.345039	214.34062	44.125496	0.10828821	0.14422676	16.371881	6.8400002	4.0233746	14.189005	5.8806901	3.4388611	4.1720567	38.204689	29.945312	6.4352546	5	0	0	0	9	45.708275	0	0	0	158.8264	51.636765	0	-0.46340001	0	23.236393	160.98718	20.926258	0	0	0	0	0	99.978043	6.1275001	126.58609	0	0	34.4011	0	0	44.162651	99.978043	97.360001	0.85764408	267.56018	336.09747	-0.70752001	6.5873742	-187.35982	-1218.1379	-322.08578	-10.89855	10.89855	0.51554	58.860851	21.502424	-2.4247367	21.390926	0.008992515	-2.6481404	0.21850365	3.7022831	0.28486741	12.037721	23.815662	6.0538645	-188.11731	-1198.2085	-297.6666	-11.09717	11.09717	0.43656999	1.273216	2783.0066	3.1072125	6.1581259	-174.24623	-1196.9878	-318.66342	-11.00919	11.00919	0.47424001	479.49707	342.21854	137.27853	310.02588	169.47121	821.66675	329.33121	204.94002	492.33554	0.7137031	0.2862969	0.64656466	0.35343531	1.7136011	0.68682629	287.84247	1.1882852	0.15327635	2.5968382	1.9098459	1.0166757	242.57812
0	O1CCOC11c2ccccc2CCc2ccccc2C21OCCO2	110.5	8	0.375	0.60000002	5	2.7067873	8.9594049	1038	50	12	44	59.337868	1.3485879	20	0	0	12	48	0	0	0	36	0	13.494436	11.861443	8.583004	6.6118073	0	324.37601	24	0	20	0	0	0	0	4	0	0	28	16.037323	13.208896	11.85772	8.4435062	0	0.46012789	5.8073549	140	1.6179004	1.9444509	-1.9444509	0.13253479	0.17392823	21.478622	128.05135	0	0	0	2.2170887	0	21.819706	98.03923	0	0	0	0	10.015024	0.95656532	0.46116573	0.035562064	0.043434661	0.53883427	0.007872596	269.38892	129.87396	10.015024	12.232113	151.74706	2.2170887	1.944	-1.942	1.944	-1.942	0.13271604	0.17404738	0.95656532	0.46116573	0.035562064	0.043434661	0.53883427	0.007872596	269.38892	129.87396	10.015024	12.232113	151.74706	2.2170887	0.13271604	0.17404738	16.193878	6.3106575	2.3333333	13.156984	5.0779448	1.8645334	2.7837684	51.743858	29.528139	9.0035229	4	0	0	0	20	10.015024	0	0	0	257.37009	0	0	3.50754	0	0	43.99955	83.705032	12.7423	37.736813	0	141.14548	0	0	8.7690001	43.99955	0	0	12.7423	0	178.88228	83.705032	0	36.919998	0.73682535	281.62103	440.23456	4.5999999	1.2418377	-178.51364	-1433.5594	-98.359642	-9.0598297	9.0598297	0.40257999	101.2428	9.5681238	8.4996452	56.973183	0.02232039	-3.1841149	0.68424165	12.416428	0.45575914	21.578499	48.473541	0.88739336	-178.974	-1415.7155	-90.219269	-9.0719099	9.0719099	0.12734	0.16601011	2988.7849	3.0354493	0.89594531	-166.98914	-1409.5392	-85.609306	-9.2303696	9.2303696	0.25472999	523.40808	386.88144	136.52666	519.56049	3.8476279	752.09753	265.13477	250.35477	486.96274	0.73915827	0.2608417	0.9926489	0.007351105	1.4369237	0.5065546	332.26965	1.0404482	0.39312723	2.4629371	2.0043104	1.544258	311.76562
0	O=C1Oc2ccccc2C(NCCC)=C1	110.5	8	0.5	1	4	2.7430272	7.5189838	360	21	6	28	41.480671	1.4814526	13	4	0.13793103	6	29	2	4	0.13793103	21	0	8.6174612	7.3009648	5.077733	3.8618073	0	203.241	15	0	12	0	0	0	1	2	0	0	16	10.673362	8.2591486	7.3088617	5.0067668	0	0.59002918	5	74	1.953406	1.128864	-1.128864	0.259624	0.25458986	64.21302	29.78545	8.6190128	0	0	14.708499	0	20.956217	55.51239	0	0	0	16.207567	0	0.85278213	0.44131058	0.077178106	0.14721785	0.55868942	0.070039757	179.08609	92.676178	16.207567	30.916067	117.32598	14.708499	1.128	-1.128	1.128	-1.128	0.25975177	0.25443262	0.85278213	0.44131058	0.077178106	0.14721785	0.55868942	0.070039757	179.08609	92.676178	16.207567	30.916067	117.32598	14.708499	0.25975177	0.25443262	11.484375	5.3650794	2.7654321	8.2204742	3.7390726	1.8853235	2.04913	32.49231	17.745691	5.8855433	1	0	0	1	9	13.566921	0	0	5.6825762	146.76746	32.370327	0	1.9461	29.010639	7.7454643	23.862217	18.439579	3.185575	0	0	90.972672	18.868406	38.569443	5.8347702	23.862217	10.999887	18.01075	8.4290028	2.7567475	107.08433	26.185041	33.326015	38.330002	0.71620584	210.00215	283.77457	2.8559999	6.9418669	-111.13189	-625.90295	-42.837761	-8.9712801	8.9712801	-0.62857002	42.4114	15.75576	-0.46438619	28.610876	0.000171931	-1.8672346	0.29019272	2.3549175	0.061663028	-4.6005206	29.075264	5.6834583	-111.42049	-622.67987	-45.447109	-9.0944004	9.0944004	-0.80281001	0.71622592	1941.5299	3.0907679	5.8288994	-102.84306	-612.21545	-51.923641	-9.09517	9.09517	-0.81996	422.73785	273.09778	146.44341	355.59641	67.141449	308.05429	165.18816	126.65437	142.86613	0.64602154	0.34641656	0.84117472	0.15882525	0.72871232	0.39075789	231.70718	0.99742532	0.017098136	3.1348357	1.6330614	0.40991062	203.76562
0	ICCc1ccc(cc1)CCI	110.5	9	0.44444445	0.80000001	5	2.8314564	6.8046589	224	13	6	24	31.800268	1.3250113	12	4	0.16666667	6	24	0	4	0.16666667	18	0	11.208754	6.1378284	7.1141596	3.5284741	1	386.01401	12	0	10	0	0	2	0	0	0	0	12	8.8115549	6.8115549	5.8637033	4.4494896	0	0.65002245	4.5849624	52	2.1362631	0.53411412	-0.53411412	0.11615003	0.1592098	53.188824	17.061544	0	0	0	0	0	21.819706	142.99965	0	0	0	0	0	1	0.70115095	0	0	0.29884908	0	235.06972	164.81935	0	0	70.250366	0	0.53600001	-0.53399998	0.53600001	-0.53399998	0.11567164	0.15917604	1	0.70115095	0	0	0.29884908	0	235.06972	164.81935	0	0	70.250366	0	0.11567164	0.15917604	10.083333	5.6122451	3.515625	14.098776	8.0913715	5.1907196	9.5065355	36.301517	20.298485	7.2044296	0	0	0	0	12	0	0	0	0	226.52817	0	0	3.6415401	0	0	0	34.684948	6.37115	37.736813	0	70.572739	0	113.56402	7.1623998	0	0	0	6.37115	0	108.30955	34.684948	113.56402	0	1.323245	235.06972	291.71771	4.73	0.020396078	-92.832077	-444.45621	30.175791	-9.3934202	9.3934202	0.14517	25.95019	4.7315803	-0.054678164	23.301828	0.001200146	-0.97175777	-2.1282828	4.2491751	2.7910919	-4.2053113	23.356506	0.052402291	-92.411835	-441.0538	33.069649	-9.5131197	9.5131197	-0.19578999	0.060458481	9517.0176	4.9653392	0.13566135	-84.451729	-434.34164	39.93932	-9.5268602	9.5268602	-0.61980999	463.44125	185.52399	277.91724	463.44125	0	99.440865	148.40781	92.39325	48.966949	0.40031826	0.59968174	1	0	0.2145706	0.32023004	256.50977	1.6576017	0.029549183	2.9856408	1.3099468	0.51322794	232.875
0	O=C(C=Cc1oc(cc1)c1ccc(C)cc1)c1occc1	110.5	13	0.46153846	0.85714287	7	3.481447	8.4406452	1080	26	16	35	46.408398	1.3259543	14	5	0.13513513	16	37	2	6	0.16216215	19	0	11.575598	10.350853	6.6502752	5.5980763	1	278.30701	21	0	18	0	0	0	0	3	0	0	23	14.656489	12.242276	10.220346	7.9182515	0	0.48250595	5.523562	108	1.3675311	1.5975519	-1.5975519	0.13829693	0.28774554	15.004698	61.158745	21.182425	8.458519	8.458519	0	0	92.2771	51.228157	0	0	0	13.566921	5.0075121	0.90217596	0.58651721	0.067215234	0.097824052	0.41348279	0.030608816	249.30965	162.0797	18.574432	27.032953	114.26291	8.458519	1.6	-1.598	1.6	-1.598	0.138125	0.28785983	0.90217596	0.58651721	0.067215234	0.097824052	0.41348279	0.030608816	249.30965	162.0797	18.574432	27.032953	114.26291	8.458519	0.138125	0.28785983	15.879017	7.5130072	4.260355	10.318296	4.765727	2.6525357	2.3416278	43.421101	20.094898	8.2230244	1	0	0	0	14	13.566921	0	0	0	213.96895	38.841591	0	4.7441201	0	5.6876111	0	0	37.945435	19.014692	0	187.32948	17.643185	33.326015	8.0953503	42.876907	0	0	14.083217	8.6343956	178.69508	23.330795	33.326015	43.349998	0.71872908	276.34259	387.22101	3.632	4.5368762	-149.80083	-916.61487	18.464041	-8.5378199	8.5378199	-0.98298001	40.737747	6.5808554	1.7188269	27.490213	0.059360117	-5.7043247	-0.052410565	2.7852182	0.069473475	3.8745096	25.771387	3.6379561	-150.15825	-912.98779	-15.46242	-8.5258999	8.5258999	-0.80324	0.93111789	5477.4995	4.4363837	3.9802837	-139.89998	-900.37323	-5.1032901	-8.6231899	8.6231899	-1.00094	542.01385	310.54599	231.46786	481.99963	60.01421	496.87357	369.88565	79.078117	126.98792	0.57294846	0.42705157	0.88927549	0.11072449	0.91671747	0.68242842	313.71967	1.001048	0.016899282	4.4034929	1.8340752	0.57244194	278.01562
0	O=C(O)C1CCC(OC1(C)C)(C)C(O)(C)C	110.5	7	0.42857143	0.75	4	2.621084	7.7306719	395	28	0	38	50.294201	1.3235316	22	9	0.23684211	0	38	1	9	0.23684211	37	0	10.702488	8.9915638	5.6487379	4.5891519	0	230.304	16	0	12	0	0	0	0	4	0	0	16	12.776021	9.0689144	6.9956174	4.63381	0	0.54356444	5	86	2.903419	1.5735041	-1.5735041	0.16870286	0.24549255	85.307716	0	0	0	20.648346	14.708499	0	111.14101	0	0	0	0	13.566921	18.038837	0.74578696	0.54191583	0.11998633	0.25421306	0.45808417	0.13422674	196.44873	142.74677	31.605757	66.962601	120.66457	35.356846	1.574	-1.573	1.574	-1.573	0.16836086	0.24539097	0.74578696	0.54191583	0.11998633	0.25421306	0.45808417	0.13422674	196.44873	142.74677	31.605757	66.962601	120.66457	35.356846	0.16836086	0.24539097	14.0625	4.0329218	2.6514049	13.252395	3.7846954	2.4803987	3.1347673	38.997444	26.924555	5.9915633	4	0	0	3	11	2.503756	0	0	0	180.86778	14.708499	40.700764	1.8058	25.385227	7.7454643	34.862103	25.385227	4.4107962	0	0	0	37.736813	166.63008	6.0226598	34.862103	25.385227	29.796022	0	0	37.736813	7.7454643	166.63008	66.760002	0.71515256	263.41135	322.03476	1.762	4.8868518	-135.40868	-913.12189	-201.47665	-10.34561	10.34561	1.02702	56.562664	13.619457	-2.1997278	23.005772	0.015896484	-0.47460869	1.0081117	5.5255637	0.16179229	13.387864	25.2055	5.0387697	-135.96002	-897.55261	-160.05838	-10.59097	10.59097	0.90096998	0.8341794	1776.3635	2.7772515	4.5182133	-127.37955	-898.2901	-201.7466	-10.69925	10.69925	0.95629001	419.36523	273.39932	145.96591	317.19876	102.16645	430.33054	229.60439	127.4334	200.72614	0.65193605	0.34806395	0.75637835	0.24362166	1.0261474	0.54750454	265.44724	0.98538947	0.29049283	2.3284357	1.439863	1.2549659	233.71875
0	O=C(Oc1ccc(C)cc1)C(C)(c1ccccc1)c1ccccc1	110.5	11	0.45454547	0.83333331	6	3.2228532	8.9030819	1290	39	18	44	53.668934	1.2197485	20	7	0.15217391	18	46	1	7	0.15217391	27	0	13.899401	13.082904	8.0051069	7.3927345	1	316.39999	24	0	22	0	0	0	0	2	0	0	26	16.993353	15.286246	11.603209	10.209362	0	0.43739632	5.7004399	124	1.7015042	1.5002629	-1.5002629	0.18785445	0.18450916	25.592316	68.173927	0	0	0	14.708499	0	66.422241	149.26738	0	0	0	16.070677	0	0.90953553	0.68117708	0.047234043	0.09046445	0.31882295	0.043230407	309.45587	231.7603	16.070677	30.779177	108.47474	14.708499	1.502	-1.498	1.502	-1.498	0.18774967	0.18491322	0.90953553	0.68117708	0.047234043	0.09046445	0.31882295	0.043230407	309.45587	231.7603	16.070677	30.779177	108.47474	14.708499	0.18774967	0.18491322	18.781065	8.5895061	4.4114585	13.098154	5.8882127	2.986764	3.2135298	53.659859	24.73814	9.8061495	1	0	0	0	20	13.566921	0	0	0	286.76144	25.670774	0	4.90662	10.999887	7.7454643	23.862217	0	9.5567245	0	0	247.00458	0	71.895454	9.6152	23.862217	10.999887	0	14.800153	0	247.00458	7.7454643	66.652031	26.299999	0.67552763	340.23505	468.37463	6.5380001	1.2495816	-161.80617	-1223.7385	2.46786	-9.2279396	9.2279396	0.15644	85.155914	6.4815879	0.8579154	60.22768	0.13470677	-0.38751826	0.025004795	10.257351	0.25092161	8.0295858	59.369766	1.4403819	-162.08588	-1210.0359	10.55413	-9.1760798	9.1760798	-0.042690001	0.18803436	4517.0112	3.7783949	1.3531781	-151.80583	-1203.9205	1.8888	-9.3214903	9.3214903	0.067529999	589.0575	334.11334	254.94415	570.11603	18.941463	501.83826	381.90634	79.169197	119.93191	0.56719989	0.43280011	0.96784449	0.03215554	0.85193425	0.64833456	360.84473	0.94934833	0.12759516	3.5187945	2.1615114	1.2569298	333.28125
0	O.O=C(O)CC(c1ccccc1)C(C)(C)C(=O)O	110.5	7	1	0	0	2.6766326	7.9213619	490	25	6	36	51.343292	1.4262025	18	9	0.25714287	6	35	2	9	0.25714287	27	0	10.382133	8.1712084	5.3552976	4.4998355	0	254.282	18	0	13	0	0	0	0	5	0	0	17	13.052042	9.052042	7.8530779	5.5436769	0	0.48445687	5.0874629	82	0.000000135	2.0466943	-2.0466943	0.12990254	0.20055096	47.089787	21.326929	0	0	41.296692	29.416998	0	2.2085397	98.769875	0	0	0	27.133842	28.566404	0.57265025	0.52966148	0.18829797	0.42734978	0.47033855	0.2390518	169.39513	156.67867	55.700245	126.41393	139.1304	70.713692	2.046	-2.0450001	2.046	-2.0450001	0.13000977	0.200489	0.57265025	0.52966148	0.18829797	0.42734978	0.47033855	0.2390518	169.39513	156.67867	55.700245	126.41393	139.1304	70.713692	0.13000977	0.200489	18	7.5555553	4.8979592	14.031214	5.7963324	3.7132638	4.5183101	38.892273	19.677727	6.8046455	5	0	0	5	11	0	0	0	0	158.08495	29.416998	78.897766	1.531	39.770565	15.490929	47.724434	50.770454	3.185575	0	4.4107962	88.215919	18.868406	66.652031	6.6466398	47.724434	0	50.770454	47.366936	0	107.08433	15.490929	66.652031	74.599998	0.74886751	295.80908	339.55539	1.9349999	6.8738112	-152.46523	-974.82678	-225.66122	-9.9850597	9.9850597	-0.087669998	43.155327	6.7037773	-4.7630467	30.158192	0.015159294	-7.8089018	0.56011641	6.0931726	3.6959224	-0.37508926	34.921238	6.0127459	-153.01595	-953.9649	-197.41837	-9.6887503	9.6887503	-0.17689	1.1395361	2191.1267	2.9354584	7.2105441	-142.56506	-961.13074	-223.51691	-10.04771	10.04771	-0.18367	444.63669	251.84608	192.79059	260.87653	183.76016	515.2771	394.25674	59.055496	121.02034	0.56640869	0.43359128	0.58671838	0.41328162	1.1588722	0.88669419	283.25757	1.0410061	0.29676259	2.3359816	1.6830977	1.2725475	244.26562
0	O=C(OCc1ccccc1)NC(CO)C(=O)O	110.5	10	0.5	1	5	3.1938386	7.845438	606	20	6	30	49.437614	1.6479205	13	9	0.30000001	6	30	2	9	0.30000001	22	0	8.9974871	6.378315	4.9407177	2.9611604	0	239.22699	17	0	11	0	0	0	1	5	0	0	17	12.673362	7.2591486	8.130229	3.9663265	0	0.52255934	5.0874629	76	2.174875	2.1533754	-2.1533754	0.16795394	0.1822546	0	72.55645	3.1459606	8.6190128	20.648346	14.708499	19.199511	2.2085397	61.274521	0	0	13.566921	16.070677	15.671971	0.59677893	0.43926373	0.18294302	0.40322107	0.56073624	0.22027805	147.80447	108.79263	45.30957	99.865921	138.87778	54.556355	2.155	-2.152	2.155	-2.152	0.16798145	0.18215613	0.59677893	0.43926373	0.18294302	0.40322107	0.56073624	0.22027805	147.80447	108.79263	45.30957	99.865921	138.87778	54.556355	0.16798145	0.18215613	15.058824	8.1632652	5.9281664	11.552552	6.1498284	4.4015985	4.1791892	33.138309	18.703691	6.0533957	4	0	0	4	9	13.566921	0	0	5.6825762	132.06752	36.411766	40.700764	0.62470001	43.395977	15.0621	38.844074	46.311485	3.185575	0	0	88.215919	0	44.788475	5.8477302	58.724319	25.385227	43.395977	7.1675434	0	109.14218	35.988361	0	95.860001	0.80448556	247.67041	297.36642	0.54900002	6.3275971	-147.30736	-811.61627	-190.3311	-10.0603	10.0603	-0.19893	35.349155	6.6273756	-2.8100162	24.116053	0.19064406	-7.3787208	0.23809965	2.8547285	2.5572293	1.322255	26.926069	6.4686708	-147.80826	-803.61938	-176.31464	-9.7580299	9.7580299	-0.23965	0.97773623	3298.8525	3.7134395	6.1669717	-135.92805	-792.80408	-184.81052	-10.09506	10.09506	-0.25670001	454.61346	251.76277	202.85071	287.42444	167.18903	542.54877	436.5347	48.912071	106.01407	0.55379522	0.44620478	0.63223916	0.36776081	1.1934288	0.96023268	252.84888	1.1162531	0.036961485	3.5877466	1.3102247	0.68975759	214.3125
0	O=C(OC1OC(C#N)CC1OC(=O)c1ccc(C)cc1)c1ccc(C)cc1	110.5	15	0.46666667	0.875	8	3.5924544	9.2157564	2003	39	12	46	69.524918	1.5114113	19	9	0.1875	12	48	2	9	0.1875	33	1	15.046414	12.55796	8.5641518	6.5812392	0	365.38498	27	0	21	0	0	0	1	5	0	0	29	19.38854	14.26722	12.956729	8.6454315	0	0.40063059	5.8579812	138	1.5253278	2.2308695	-2.2308695	0.13274051	0.14805251	47.241482	67.21875	9.8098574	11.154908	0	29.416998	0	86.514969	53.436695	0	17.742489	0	29.637598	5.0075121	0.82064539	0.53849202	0.096995875	0.17935462	0.46150798	0.08235874	293.11914	192.33926	34.645111	64.062111	164.842	29.416998	2.2349999	-2.2309999	2.2349999	-2.2309999	0.13243848	0.14791574	0.82064539	0.53849202	0.096995875	0.17935462	0.46150798	0.08235874	293.11914	192.33926	34.645111	64.062111	164.842	29.416998	0.13243848	0.14791574	21.702734	10.15625	5.9903998	15.806182	7.2995563	4.2631965	4.2732635	54.739067	29.094933	10.056077	4	0	0	0	19	47.380089	0	0	0	261.85254	34.424511	0	3.324424	0	15.490929	54.463463	47.661102	60.466732	0	0	141.14548	18.868406	66.652031	9.5867996	80.724098	31.059357	0	50.807846	0	160.01389	15.490929	66.652031	85.620003	0.75313342	357.18127	485.15308	3.6877401	6.5426788	-206.34914	-1527.3019	-129.32945	-9.7124701	9.7124701	-0.64319003	71.989784	12.5132	-1.485285	47.837261	0.018853741	-2.5865092	0.97088075	3.7301495	0.67186904	6.9194436	49.322544	5.8049631	-206.85498	-1507.385	-119.95244	-9.7111998	9.7111998	-0.78691	0.8028326	5924.1592	4.0265956	6.1457744	-191.24051	-1498.2295	-120.30951	-9.7881603	9.7881603	-0.71112001	650.65173	368.16809	282.48361	581.31024	69.341438	822.85565	630.22095	85.684464	192.63472	0.56584513	0.4341549	0.89342773	0.10657228	1.2646638	0.96859956	390.68509	1.0575064	0.17286699	3.2897756	2.7834446	1.367799	345.51562
0	BrC=1C(=O)c2ccccc2C=1c1ccccc1	110.8	8	0.5	1	4	2.7138939	7.9051843	468	28	12	26	35.078751	1.3491826	9	1	0.035714287	12	28	2	1	0.035714287	14	0	10.568361	8.1961527	6.1741385	4.9880338	0	285.13998	17	1	15	0	0	0	0	1	0	0	19	11.828063	9.828063	8.287694	7.1329932	0	0.56150466	5.2479277	92	1.7852839	0.8710286	-0.8710286	0.23086964	0.32842231	4.4170794	40.640682	0	0	8.458519	0	0	48.041927	110.29414	0	0	0	13.566921	0	0.90229124	0.76259226	0.060185276	0.097708777	0.23740774	0.037523497	203.39383	171.90298	13.566921	22.02544	53.516281	8.458519	0.87099999	-0.87	0.87099999	-0.87	0.23076923	0.32873562	0.90229124	0.76259226	0.060185276	0.097708777	0.23740774	0.037523497	203.39383	171.90298	13.566921	22.02544	53.516281	8.458519	0.23076923	0.32873562	12.055402	4.9382715	2.0618014	9.3218336	3.7519152	1.5445942	2.057337	36.253136	12.086863	7.1913657	1	0	0	0	15	13.566921	0	0	0	196.98767	8.458519	0	3.85449	0	5.6876111	0	3.185575	33.418941	3.0551045	0	158.78867	0	45.954094	7.1101499	23.862217	0	3.185575	12.61183	0	158.78867	5.6876111	45.954094	17.07	0.87065661	225.41927	327.49994	4.743	4.1554866	-117.77235	-674.17987	58.774212	-9.2964602	9.2964602	-1.26765	52.813957	13.759705	1.0182072	29.080137	0.000105896	-1.3066666	-0.85617578	2.878643	0.083487466	7.9515433	28.06193	4.0095525	-117.63061	-671.76935	41.83577	-9.2825203	9.2825203	-1.19257	0.61158723	2514.4565	2.9695661	3.5554552	-111.04646	-662.27234	55.89809	-9.4386196	9.4386196	-1.25062	452.52908	199.5397	252.98938	410.82059	41.7085	173.79909	220.10075	53.449673	46.301678	0.44094339	0.55905664	0.90783244	0.092167556	0.38406169	0.48637927	258.02356	1.1878513	0.11316443	2.8788524	1.5036335	0.96844375	240.04688
0	O=C(C=CC(=O)c1ccccc1)c1ccccc1	110.8	11	0.45454547	0.83333331	6	3.2346704	8.0095797	689	23	12	30	38.187168	1.2729056	12	4	0.12903225	12	31	3	5	0.16129032	16	0	9.7446995	8.9282036	5.6402993	5.2320509	1	236.26999	18	0	16	0	0	0	0	2	0	0	19	12.794683	10.794683	8.7708569	7.6161566	0	0.52150291	5.2479277	86	1.6676469	1.1675369	-1.1675369	0.15945983	0.24605605	4.4170794	51.184631	0	16.917038	0	0	0	24.509808	122.54904	0	0	0	27.133842	0	0.89001793	0.70605844	0.1099821	0.1099821	0.29394159	0	219.57759	174.19269	27.133842	27.133842	72.518753	0	1.168	-1.168	1.168	-1.168	0.15924658	0.24571918	0.89001793	0.70605844	0.1099821	0.1099821	0.29394159	0	219.57759	174.19269	27.133842	27.133842	72.518753	0	0.15924658	0.24571918	14.409972	7.5555553	4.5659928	9.1743498	4.6680403	2.7585711	2.3792353	37.765514	15.034484	7.2442994	2	0	0	0	14	27.133842	0	0	0	194.11902	16.917038	0	3.3083999	0	11.375222	0	0	54.095581	0	0	211.71822	0	0	7.0685	47.724434	0	0	6.37115	0	211.71822	11.375222	0	34.139999	0.69898957	246.71144	338.01648	3.6199999	3.3992863	-123.69104	-727.15216	10.65382	-9.8721399	9.8721399	-0.60429001	63.443893	7.2654529	0.59410542	39.984322	0.37787563	-4.016408	1.1124687	2.6058111	0.5662598	12.097963	39.390217	3.1468582	-123.89831	-719.16254	6.8099298	-9.6152697	9.6152697	-0.5449	0.74701601	3267.449	3.7187769	3.2573774	-115.60242	-713.03082	5.17869	-9.9477301	9.9477301	-0.65939999	478.33136	245.94095	232.39043	434.10181	44.229553	287.25903	271.43201	13.550523	15.82701	0.51416439	0.48583564	0.90753365	0.092466347	0.60054398	0.56745601	267.15872	0.96726668	0.06965591	3.9383593	1.1050004	1.0394278	244.26562
0	BrCC(=O)c1cc(cc(c1)C(=O)CBr)C(=O)CBr	111	8	0.375	0.60000002	5	2.8549628	8.0766354	597	27	6	27	47.323311	1.7527152	9	6	0.22222222	6	27	3	6	0.22222222	18	0	13.969999	6.8533711	8.3212738	3.542711	1	440.91299	18	3	12	0	0	0	0	3	0	0	18	13.706742	7.7067423	8.527606	4.6742344	0	0.50325835	5.1699252	84	2.7341602	1.2455919	-1.2455919	0.13929646	0.23376518	32.217934	39.031101	0	25.375559	0	0	0	36.764713	130.87454	0	0	0	40.700764	0	0.86653942	0.68316132	0.13346061	0.13346061	0.31683871	0	264.26385	208.34003	40.700764	40.700764	96.624596	0	1.245	-1.245	1.245	-1.245	0.13975903	0.23373494	0.86653942	0.68316132	0.13346061	0.13346061	0.31683871	0	264.26385	208.34003	40.700764	40.700764	96.624596	0	0.13975903	0.23373494	16.055555	7.5555553	4.2666669	17.956436	8.5071249	4.8279004	8.486536	38.677135	16.582863	7.9679399	3	0	0	0	12	40.700764	0	0	0	232.48213	25.375559	0	3.4194	0	17.062834	0	56.213806	81.143372	0	0	52.929554	0	137.86227	8.0815496	71.586647	0	0	9.5567245	0	52.929554	73.276634	137.86227	51.209999	1.2048641	304.96463	365.94415	3.4779999	3.2948859	-159.61406	-849.0705	-62.55891	-10.76592	10.76592	-1.38714	51.310558	9.1265173	-0.063124612	33.478962	0.013033258	-5.0481915	1.5847269	2.8883603	0.49900344	4.2189593	33.542088	3.08763	-159.14963	-841.41101	-64.301353	-10.58071	10.58071	-1.45252	0.80004418	7397.6387	4.0960956	3.1870217	-151.83389	-842.66583	-65.280891	-10.71314	10.71314	-1.49594	528.66052	156.97551	371.68503	449.47345	79.187065	195.43451	462.74786	214.70952	267.31335	0.29693064	0.70306939	0.85021186	0.14978813	0.36967865	0.87532133	309.97964	1.5414854	0.048885509	2.646826	2.1263406	0.58521503	286.03125
0	[S+2]([O-])([O-])(c1ccccc1)c1c(occ1C(=O)c1ccccc1)c1ccc(OC)cc1	111	13	0.46153846	0.85714287	7	3.3965087	9.5622644	2299	51	23	48	71.370811	1.4868919	18	7	0.13725491	23	51	1	7	0.13725491	27	0	16.926241	13.660254	10.662477	7.1814094	0	418.46899	30	0	24	0	0	0	0	5	0	1	33	21.139618	16.225405	14.519205	10.340901	0	0.37824166	6.044394	160	1.5492752	2.7022538	-2.7022538	0.116994	0.17254214	53.924545	80.970085	22.770269	2.2085397	16.917038	4.1846013	4.1846013	49.019615	104.55203	0	0	0	13.566921	37.024036	0.80510437	0.52440512	0.12994622	0.1948956	0.47559488	0.064949378	313.44507	204.1626	50.590958	75.877197	185.15968	25.286242	2.704	-2.7	2.704	-2.7	0.11686391	0.1725926	0.80510437	0.52440512	0.12994622	0.1948956	0.47559488	0.064949378	313.44507	204.1626	50.590958	75.877197	185.15968	25.286242	0.11686391	0.1725926	23.168043	10.29244	5.0101776	17.087133	7.5054102	3.6242352	4.2748647	61.152275	30.943726	11.674035	3	0	0	0	21	45.583443	0	0	0	294.03064	36.89587	0	5.0190001	10.999887	53.859299	6.8792672	0	30.233366	47.992683	0	275.54541	0	5.2434282	11.24643	81.541252	10.999887	3.1014678	11.614578	8.6343956	266.91101	5.6876111	42.263134	73.580002	0.77310258	389.32227	541.28522	4.8990002	7.0792265	-221.70659	-1751.5521	-23.797291	-9.0530396	9.0530396	-0.62054998	74.914711	14.835654	-4.219759	49.399147	0.063374221	-16.21435	0.065800309	4.3570466	0.37809971	6.1936913	53.618908	8.2514029	-223.44696	-1728.0371	73.10598	-8.9431295	8.9431295	-1.1532201	2.5155818	7289.9941	4.1738029	7.0394053	-206.8972	-1713.2699	-42.952801	-9.0290003	9.0290003	-0.61260998	648.15521	406.72873	241.42648	566.17603	81.979164	1099.7944	651.8515	165.30225	447.94296	0.62751746	0.37248251	0.87351924	0.12648076	1.6968073	1.0057027	417.78082	1.0793542	0.098305136	4.1658545	2.0638402	1.3061473	387.70312
0	[S+2]([O-])([O-])(c1ccccc1)C(=NNC=1C(=O)N(N(C)C=1C)c1ccccc1)C(=O)c1cccc2ccccc21	111	15	0.46666667	0.875	8	3.6572754	10.24725	4445	69	22	62	102.23962	1.6490262	24	9	0.13636364	23	66	4	10	0.15151516	39	0	21.514334	16.814955	13.290976	8.6427345	1	524.60101	38	0	29	0	0	0	4	4	0	1	42	26.863232	19.794317	18.302568	12.343337	0	0.32014427	6.3923173	206	1.3382348	3.0725303	-3.0725303	0.13561632	0.15136272	82.248901	79.211113	6.6995511	8.6190128	0	17.134132	17.134132	59.92947	162.99269	0	3.8753545	0	27.133842	32.016521	0.81203294	0.57535392	0.11901608	0.18796705	0.42464605	0.068950966	403.57608	285.94788	59.150364	93.418633	211.04684	34.268265	3.0710001	-3.072	3.0710001	-3.072	0.13578638	0.15136719	0.81203294	0.57535392	0.11901608	0.18796705	0.42464605	0.068950966	403.57608	285.94788	59.150364	93.418633	211.04684	34.268265	0.13578638	0.15136719	29.490931	12.886858	6.1330447	21.255432	9.1999311	4.3492408	5.1460137	77.551033	37.928967	14.708593	5	0	0	1	23	68.571404	0	0	9.4210396	342.86255	56.695114	0	4.5246	20.89002	63.241779	30.741484	0	27.047791	56.624424	0	305.08005	0	36.082764	14.6868	95.896118	19.664799	22.440754	8.69907	7.9026761	299.93414	12.068301	73.10247	99.150002	0.76762259	496.99472	683.41003	5.1399999	9.463912	-274.93887	-2543.7307	106.34741	-8.7458897	8.7458897	-0.92249	129.73955	35.533062	1.8535013	74.87101	0.56859225	-17.50783	0.029739646	7.3070607	1.8174713	11.430079	73.017509	9.5886393	-276.72894	-2506.0601	194.12843	-8.9258204	8.9258204	-1.8870699	2.6393363	11463.9	4.6746774	8.5642576	-251.93979	-2485.9075	63.558311	-8.6838999	8.6838999	-0.92534	753.11621	413.30038	339.81586	647.28027	105.83594	1269.2455	1043.9143	73.484528	225.33118	0.548787	0.45121303	0.85946929	0.14053068	1.6853248	1.3861264	517.42401	1.073833	0.11604742	4.5710516	1.8513688	1.5571623	488.53125
0	[nH0]1(C)c2ccccc2c(c2ccccc2)c1C	111	8	0.5	1	4	2.7138939	7.9051843	468	28	15	32	37.396641	1.168645	15	3	0.088235296	16	34	0	3	0.088235296	18	0	10.143366	9.6961527	5.8824611	4.9880338	0	221.30299	17	0	16	0	0	0	1	0	0	0	19	11.828063	11.250712	8.287694	7.0436769	0	0.56150466	5.2479277	92	1.7834046	0.88819098	-0.88819098	0.071861923	0.39013043	66.647186	38.388474	0	0	0	0	0	33.211121	98.03923	0	0	0	0	0	1	0.55547237	0	0	0.44452763	0	236.28601	131.25035	0	0	105.03566	0	0.889	-0.88999999	0.889	-0.88999999	0.071991004	0.38988763	1	0.55547237	0	0	0.44452763	0	236.28601	131.25035	0	0	105.03566	0	0.071991004	0.38988763	12.055402	4.9382715	2.0618014	8.1611204	3.2528586	1.3286021	1.5615865	39.261894	18.378105	7.1763425	0	0	0	0	14	0	0	0	0	212.20998	13.399102	0	4.5129199	0	1.8990928	0	0	2.7567475	0	0	169.87691	0	66.223206	7.3372998	0	1.8990928	0	2.7567475	11.088251	158.78867	0	66.223206	4.9299998	0.65153188	236.28601	339.66565	4.8800001	2.412981	-106.68837	-699.30206	79.890892	-8.1867704	8.1867704	0.26025	44.85548	2.3473084	0.21932372	32.364857	0.000309831	0.027117101	-0.01809207	3.3013794	0.81266564	6.8597183	32.145531	1.926168	-106.84294	-695.59558	61.410511	-8.2780104	8.2780104	0.079640001	0.020480728	1991.9772	3.0001884	2.4840655	-99.226784	-684.5509	58.077049	-8.1975098	8.1975098	0.12783	459.75723	298.43848	161.31877	459.52533	0.23190878	265.3118	143.5737	137.11969	121.73809	0.64912182	0.35087815	0.99949557	0.000504416	0.57706934	0.31228155	265.21393	0.90287447	0.11300252	2.7625751	1.9172971	0.92866307	245.10938
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(C)c(C)c1	111	15	0.46666667	0.875	8	3.6365354	10.066088	3721	83	6	46	81.890831	1.7802355	10	12	0.26086956	6	46	1	12	0.26086956	39	0	17.065695	9.7320509	8.6548557	4.7380338	0	567.23895	36	0	17	0	17	0	1	1	0	0	36	29.137829	10.430721	15.553549	5.6597023	0	0.30954343	6.1699252	200	3.4372933	4.0563412	-4.0563412	0.11348567	0.079143308	32.291866	12.796158	0	8.6190128	0	0	37.627407	66.422241	12.254904	0	202.44681	0	13.566921	0.13689101	0.86707342	0.76348168	0.03548719	0.13292657	0.23651834	0.097439378	334.83099	294.82776	13.703812	51.331219	91.334442	37.627407	4.0570002	-4.0570002	4.0570002	-4.0570002	0.11338428	0.079122506	0.86707342	0.76348168	0.03548719	0.13292657	0.23651834	0.097439378	334.83099	294.82776	13.703812	51.331219	91.334442	37.627407	0.11338428	0.079122506	34.027779	9.8779297	5.1579232	28.364195	8.1889009	4.2595954	6.4519887	47.958931	33.001068	8.2549372	1	0	0	1	32	13.566921	0	0	5.6825762	337.78415	19.649082	0	7.2513399	0	43.797562	23.862217	0	6.37115	0	0	52.929554	0	323.73071	8.5229702	23.862217	254.32193	20.528027	6.37115	20.767498	52.929554	5.2587838	66.652031	29.1	1.2108201	386.1622	468.47501	9.5902004	3.4793713	-480.91064	-3392.0476	-803.22705	-9.0629597	9.0629597	-1.1875401	61.126244	9.5832491	6.3673472	35.82719	0.009272987	3.6491356	0.83746928	3.4817476	0.87083191	11.387313	29.459845	3.802949	-476.75278	-3304.9595	-751.44702	-9.2567997	9.2567997	-1.8264	0.48354939	10719.139	4.3470726	3.6816292	-438.56219	-3255.8074	-856.47662	-9.1389904	9.1389904	-1.64849	620.49884	160.39388	460.10495	586.80597	33.692837	650.71796	1866.6458	299.71106	1215.9277	0.25849184	0.74150819	0.94570041	0.054299597	1.0487014	3.0082986	400.53741	1.6160655	0.077960461	4.4186201	1.7786863	1.2337407	351
0	FC(F)(F)C(C(=O)NCC(C)C)C(F)(F)F	111	7	0.42857143	0.75	4	2.7191882	7.7221203	436	21	0	27	50.818439	1.8821645	11	8	0.30769232	0	26	1	8	0.30769232	25	0	8.5378428	5.3618073	4.3705454	2.4289742	0	251.17	16	0	8	0	6	0	1	1	0	0	15	13.146264	5.4391575	6.9592309	2.4736323	0	0.521222	4.9068904	76	4.6690006	1.795817	-1.795817	0.22807999	0.19766673	51.580799	4.2653861	0	8.6190128	12.949531	0	18.091003	0	37.495354	0	71.451813	0	13.566921	0.13689101	0.79489815	0.56221503	0.062816367	0.20510186	0.43778497	0.1422855	173.41237	122.65098	13.703812	44.744347	95.50573	31.040535	1.795	-1.798	1.795	-1.798	0.22841226	0.19744161	0.79489815	0.56221503	0.062816367	0.20510186	0.43778497	0.1422855	173.41237	122.65098	13.703812	44.744347	95.50573	31.040535	0.22841226	0.19744161	16	5.5576558	5.7777777	14.040041	4.8314595	4.9876509	4.2396183	26.658724	20.861277	4.4726267	1	0	0	1	13	13.566921	0	0	5.6825762	173.07631	12.949531	0	2.4993999	18.01075	20.777815	23.862217	18.439579	8.8215923	0	0	0	0	156.4127	4.34477	23.862217	89.760681	42.351376	0	0	0	23.698362	66.652031	29.1	1.0224755	218.15671	245.64891	2.20052	5.0761771	-200.19298	-983.83679	-366.64246	-10.54726	10.54726	0.078249998	12.050208	3.7642193	-8.4262066	4.0645657	0.009528925	-4.0526218	-0.12893929	0.85093677	1.7196519	3.4898965	12.490772	4.9316111	-198.89287	-971.56799	-335.37338	-11.08592	11.08592	-0.25768	0.72879505	2140.9729	2.919589	4.9721813	-182.92548	-940.77753	-371.93524	-10.15669	10.15669	-0.28845999	394.75763	174.88918	219.86844	361.79202	32.965595	313.92609	395.32346	44.979256	81.397369	0.44302928	0.55697072	0.91649157	0.083508447	0.79523754	1.0014334	225.25386	1.3409142	0.076875605	2.8213367	1.2438698	0.78225648	187.3125
0	O=C(O)CC(c1ccccc1)C(C)(C)C(=O)OC	111	8	0.5	1	4	2.7656522	8.0885496	575	27	6	36	49.75568	1.3821023	18	10	0.27777779	6	36	2	10	0.27777779	28	0	10.843167	9.1712084	5.7440629	4.4998355	1	250.29399	18	0	14	0	0	0	0	4	0	0	18	13.759149	10.052042	8.3910828	5.5436769	0	0.50325835	5.1699252	86	2.8246477	1.6232786	-1.6232786	0.16521366	0.204064	72.087448	34.123089	0	0	10.324173	29.416998	0	2.2085397	98.769875	0	0	0	27.133842	10.271297	0.72867835	0.4866915	0.13155293	0.27132165	0.51330853	0.1397687	207.18895	138.38354	37.40514	77.146309	145.95171	39.741173	1.623	-1.6210001	1.623	-1.6210001	0.16512631	0.20419495	0.72867835	0.4866915	0.13155293	0.27132165	0.51330853	0.1397687	207.18895	138.38354	37.40514	77.146309	145.95171	39.741173	0.16512631	0.20419495	16.055555	6.9632001	4.2666669	12.515496	5.3418999	3.2346652	3.7142515	39.850273	23.509726	6.920404	3	0	0	2	12	13.566921	0	0	0	193.74338	31.920755	27.133842	2.4440999	0	15.490929	58.724319	25.385227	3.185575	35.383869	4.4107962	88.215919	18.868406	66.652031	6.72328	58.724319	0	25.385227	7.5963712	0	107.08433	15.490929	102.0359	63.599998	0.72371805	284.33527	345.84464	2.1989999	5.3670077	-144.09073	-945.83472	-164.21191	-9.9478703	9.9478703	-0.064089999	46.541187	5.961781	-2.1533303	31.97213	0.003585385	-3.9336877	0.54326123	5.5791264	0.81801444	2.481303	34.125462	5.3820157	-144.55022	-932.44568	-135.51076	-9.8263502	9.8263502	-0.29943001	0.7680403	2137.8389	2.9225521	5.3078961	-134.93852	-930.52075	-164.02609	-10.08408	10.08408	-0.22612	461.79022	301.83447	159.95573	356.70459	105.08564	489.87738	259.28824	141.87875	230.58913	0.65361816	0.34638181	0.77243859	0.22756143	1.0608224	0.56148493	280.41925	0.99378473	0.33253628	2.1196308	2.0296416	1.2223054	251.85938
0	O=C(COC(C)=C(C#N)c1ccccc1)c1ccccc1	111	12	0.5	1	6	3.3574042	8.4734907	1032	29	12	36	50.455292	1.4015359	15	7	0.1891892	12	37	2	8	0.21621622	22	1	11.74432	10.48061	6.5954509	5.6749206	0	277.323	21	0	18	0	0	0	1	2	0	0	22	15.07914	12.372033	10.219545	8.0268402	0	0.46827638	5.4594316	100	1.7482147	1.4195694	-1.4195694	0.13317016	0.23957694	15.004698	61.851692	35.250801	8.458519	0	0	0	20.956217	122.54904	0	17.742489	0	13.566921	2.503756	0.94605058	0.59525973	0.053949423	0.053949423	0.40474027	0	281.81345	177.31842	16.070677	16.070677	120.5657	0	1.42	-1.419	1.42	-1.419	0.13309859	0.23960535	0.94605058	0.59525973	0.053949423	0.053949423	0.40474027	0	281.81345	177.31842	16.070677	16.070677	120.5657	0	0.13309859	0.23960535	17.355371	9.2091837	5.2897959	11.509884	5.9692655	3.3686399	3.271693	44.385895	19.932104	8.4279575	2	0	0	0	16	31.30941	0	0	0	236.47699	19.420795	0	3.8406839	0	5.6876111	10.999887	68.587364	30.233366	5.2434282	0	179.61742	0	33.326015	8.1373501	34.862103	31.059357	0	28.216324	3.185575	176.43184	26.613869	33.326015	50.09	0.69791669	297.88412	397.35831	3.697	4.798717	-145.54198	-962.73383	35.542751	-9.3639002	9.3639002	-0.57365	63.708958	4.4543324	3.9664326	46.125889	0.028544512	-1.7568259	0.84866631	4.2172875	0.31075785	8.0342379	42.159454	4.3506341	-145.79091	-955.8009	29.1567	-9.3194399	9.3194399	-0.61352998	0.77190214	3593.3086	3.5996006	4.4625416	-134.88385	-944.20209	31.715349	-9.5436001	9.5436001	-0.62259001	534.87921	289.23886	245.64034	510.68259	24.196629	410.71921	348.56363	43.59853	62.155552	0.54075551	0.45924452	0.95476246	0.045237556	0.76787281	0.65166795	318.22748	0.98702431	0.15533327	3.0868015	2.0532398	1.2165809	280.96875
0	O=[N+]([O-])c1cc(N)c(cc1C=Cc1ccccc1)C=Cc1ccccc1	111	14	0.5	1	7	3.551826	9.107235	1821	37	18	44	63.048847	1.4329283	18	6	0.13043478	18	46	3	8	0.17391305	25	0	14.078665	12.237604	8.1748657	7.2974348	0	342.39798	26	0	22	0	0	0	2	2	0	0	28	18.35516	14.77781	12.63103	10.565646	0	0.41210872	5.8073549	130	1.5034841	1.7086701	-1.7086701	0.16368887	0.17651437	18.954454	74.48275	17.238026	0	0	6.6995511	0	31.135427	159.31375	0	0	0	33.931049	6.6511192	0.86429137	0.6631093	0.11647949	0.13570863	0.3368907	0.019229142	301.12442	231.03134	40.582169	47.281719	117.37478	6.6995511	1.709	-1.71	1.709	-1.71	0.16383851	0.17660819	0.86429137	0.6631093	0.11647949	0.13570863	0.3368907	0.019229142	301.12442	231.03134	40.582169	47.281719	117.37478	6.6995511	0.16383851	0.17660819	20.727041	10.518627	6.2608695	13.820755	6.8893733	4.0483327	3.6621668	54.526276	20.273726	10.348894	0	0	0	1	21	0	0	0	17.742489	265.7981	47.330151	0	5.5177999	32.897186	7.0856161	0	50.935009	12.7423	0	0	211.71822	70.572739	5.513495	10.82488	7.0856161	0	50.935009	12.7423	5.513495	244.6154	70.572739	0	71.839996	0.70845211	348.40613	483.30438	6.447	5.7958608	-178.39999	-1261.2584	109.48461	-8.9570103	8.9570103	-0.62111002	98.483749	9.1022081	-1.365338	54.476681	0.042453349	-2.7217841	0.74806154	4.9085684	0.27698705	29.205778	55.842018	5.2916141	-178.64883	-1248.4653	117.77673	-9.1882896	9.1882896	-0.81432003	1.1180632	7838.9194	4.7847857	5.780827	-164.38252	-1236.7863	96.645622	-9.0623503	9.0623503	-0.80752999	643.638	345.60883	298.02917	560.9577	82.680283	590.64545	509.62991	47.579639	81.015572	0.5369615	0.4630385	0.87154227	0.12845774	0.91766721	0.79179585	383.17874	0.99218833	0.022530437	4.6485958	2.1132264	0.69776082	345.09375
0	N(=Nc1ccccc1N=Nc1ccccc1)c1ccccc1	111	13	0.46153846	0.85714287	7	3.4551842	8.6041098	1203	28	18	36	49.75568	1.3821023	14	4	0.10526316	18	38	2	6	0.15789473	18	0	11.871758	10.082904	6.9431448	5.6487174	0	286.33798	22	0	18	0	0	0	4	0	0	0	24	15.037323	12.208896	10.915816	8.2828226	0	0.46637034	5.5849624	108	1.3979897	1.276842	-1.276842	0.088636711	0.11688668	0	73.11451	13.399102	0	0	0	0	73.529427	98.03923	37.684158	0	0	0	0	1	0.70749348	0	0	0.29250652	0	295.76642	209.25281	0	0	86.513611	0	1.278	-1.28	1.278	-1.28	0.088419408	0.11640625	1	0.70749348	0	0	0.29250652	0	295.76642	209.25281	0	0	86.513611	0	0.088419408	0.11640625	16.84375	9.333333	5.5514975	10.652538	5.7600007	3.3654931	2.7890286	45.4151	17.944899	8.8206444	4	0	0	0	14	37.684158	0	0	0	221.31892	26.798204	0	6.5173998	0	0	0	0	0	66.652031	0	247.00458	0	11.02699	8.7678003	0	66.652031	0	0	11.02699	247.00458	0	0	49.439999	0.70387101	295.76642	406.80463	5.9159999	1.0852345	-143.99437	-971.98895	181.85007	-9.02036	9.02036	-0.40586001	63.329266	1.3809617	1.0846624	46.233631	0.03042132	-1.3582186	-0.14614588	4.4080091	0.62622124	11.422387	45.148972	0.78107685	-144.15674	-972.2951	143.88919	-9.0572901	9.0572901	-0.43588999	0.029743724	3758.5735	3.6230309	0.88146073	-129.79866	-947.67963	161.46819	-9.0801096	9.0801096	-0.46566001	547.00739	289.68887	257.31848	547.00739	0	370.22238	329.36765	32.370407	40.85474	0.52958864	0.47041136	1	0	0.67681426	0.60212654	326.34906	0.98652196	0.098281212	2.8675678	2.8159907	0.89897776	290.25
0	Brc1ccc(cc1)C(=O)OC(C1CCCCC1)C1(OC(C)(C)C(CC1)C(=O)O)C	111	13	0.46153846	0.85714287	7	3.410805	9.456748	2148	49	6	60	85.181786	1.4196965	31	10	0.16129032	6	62	2	10	0.16129032	54	0	19.035368	14.991199	11.310934	8.8490238	0	467.39999	29	1	23	0	0	0	0	5	0	0	31	21.233841	15.819627	13.621646	9.7886419	0	0.3796615	5.9541965	154	1.7597314	2.1901977	-2.1901977	0.13430794	0.16638358	111.0954	26.231859	0	0	10.324173	29.416998	0	140.0679	69.72879	0	0	0	27.133842	12.775052	0.81336713	0.58510023	0.093512945	0.18663289	0.41489974	0.093119942	347.12393	249.70558	39.908894	79.650063	177.06842	39.741173	2.1949999	-2.1900001	2.1949999	-2.1900001	0.13394077	0.16621004	0.81336713	0.58510023	0.093512945	0.18663289	0.41489974	0.093119942	347.12393	249.70558	39.908894	79.650063	177.06842	39.741173	0.13394077	0.16621004	23.658689	9.6465025	5.6266351	22.185459	9.0243111	5.2545142	6.9037414	68.210587	40.927418	11.566516	4	0	0	2	22	16.070677	0	0	0	323.07999	31.920755	27.133842	5.6766	0	15.490929	52.330643	25.385227	35.869385	0	0	73.627838	132.07884	145.93214	11.45733	69.724205	0	34.206818	9.6542244	3.0551045	202.65158	15.490929	145.93214	72.830002	0.80926096	426.77402	577.56403	6.2080002	3.9334424	-231.07767	-1991.5273	-216.21596	-9.9879398	9.9879398	-0.75239998	85.857986	22.429878	-1.5434515	49.627403	0.017328616	0.089018993	1.521238	8.7284622	0.3067449	3.5336719	51.170856	4.2633305	-231.49756	-1958.3972	-168.1333	-9.9490995	9.9490995	-0.77601999	0.63679421	9348.9004	4.4723511	3.7810628	-217.95935	-1964.4714	-205.52026	-10.13992	10.13992	-0.72525001	672.53558	384.09628	288.4393	562.6676	109.86798	843.09131	631.68207	95.656967	211.40924	0.57111669	0.42888334	0.83663619	0.16336381	1.2536011	0.93925452	454.89661	1.1339929	0.23974322	2.8580253	2.6685851	1.3993915	412.17188
0	O=C(OC)[nH0]1[nH0]c(C)cc1C(=O)OC	111.2	7	0.42857143	0.75	4	2.5671835	7.3371282	294	19	5	24	42.81982	1.7841592	10	7	0.29166666	5	24	2	7	0.29166666	17	0	8.1047707	5.5773501	3.8311639	1.3273503	0	198.17799	14	0	8	0	0	0	2	4	0	0	14	10.715178	6.0165076	6.5957541	1.7271802	0	0.59167278	4.8073549	66	2.6442058	1.4715495	-1.4715495	0.26374421	0.21311678	62.791473	36.557255	6.6995511	0	0	0	33.908009	31.002581	0	0	9.4210396	13.566921	16.070677	2.503756	0.68921053	0.34144807	0.15123829	0.31078944	0.65855193	0.15955114	146.47189	72.564972	32.141354	66.049362	139.95628	33.908009	1.47	-1.473	1.47	-1.473	0.26394558	0.21317039	0.68921053	0.34144807	0.15123829	0.31078944	0.65855193	0.15955114	146.47189	72.564972	32.141354	66.049362	139.95628	33.908009	0.26394558	0.21317039	12.071428	5.1855955	2.75	8.8036394	3.6803787	1.9113175	2.3143375	26.15593	18.66007	4.8698068	3	0	0	0	4	36.554882	0	0	0	116.53381	52.314625	0	0.59262002	0	33.501678	21.999775	0	29.375711	70.767738	0	17.643185	0	57.188232	4.6106501	69.724205	18.439579	0	5.513495	0	17.643185	15.0621	104.09375	70.419998	0.82658583	212.52126	239.75488	0.64899999	2.0507555	-123.81778	-632.56427	-83.05069	-10.24581	10.24581	-0.61758	27.179193	4.9138703	0.32882372	14.731168	0.1320371	-2.9632297	0.62656707	1.3562322	1.1037232	5.4193201	14.402344	1.7364072	-124.32459	-631.3736	-122.66	-10.31538	10.31538	-0.56941998	0.38693583	1460.5194	2.7147257	1.7726178	-112.75366	-615.94299	-115.10893	-10.07969	10.07969	-0.81162	408.78641	304.28668	104.49972	334.14481	74.641594	447.30142	153.92809	199.78697	293.37335	0.74436599	0.25563404	0.81740683	0.18259314	1.094218	0.37654895	217.86197	1.0924541	0.038008545	2.5798726	2.2177415	0.50296628	181.40625
0	O=C(OC)[N+]1=NC(=CC1C)C(=O)OC	111.2	8	0.5	1	4	2.7228556	7.3122139	306	19	0	24	42.81982	1.7841592	10	7	0.29166666	0	24	4	7	0.29166666	20	0	8.1047707	5.5773501	3.8311639	1.3273503	1	198.17799	14	0	8	0	0	0	2	4	0	0	14	10.715178	6.0165076	6.5957541	1.7271802	1	0.59167278	4.8073549	66	2.5310283	1.9510872	-0.95108724	0.3233481	0.32990497	42.0592	44.546772	24.997658	6.6995511	0	0	33.908009	32.314598	9.4210396	0	2.503756	0	13.566921	2.503756	0.7648297	0.2837837	0.075619146	0.23517029	0.71621627	0.15955114	162.54257	60.31007	16.070677	49.978687	152.2112	33.908009	1.975	-0.97600001	1.975	-0.97600001	0.31746835	0.32172132	0.7648297	0.34144807	0.075619146	0.23517029	0.65855193	0.15955114	162.54257	72.564972	16.070677	49.978687	139.95628	33.908009	0.31746835	0.32172132	12.071428	5.1855955	2.75	8.8036394	3.6803787	1.9113175	2.3143375	26.15593	18.66007	4.8058767	3	0	1	0	4	36.554882	0	0	0	116.53381	52.314625	0	-0.02691	0	22.352167	45.861992	0	0	87.43074	18.868406	0	0	57.188232	4.7097402	71.500778	16.663008	0	0	18.868406	0	20.575596	104.09375	67.970001	0.82658583	212.52126	239.75488	0.653	5.4115791	-123.42514	-621.03253	125.75172	-14.80899	15.57152	-11.96658	88.355087	37.96946	8.3312969	20.459703	0.028596722	-43.534565	-8.7910614	30.396465	46.807838	8.2919245	12.128407	4.6065192	-123.92541	-620.37244	89.617142	-15.06007	16.104851	-12.18976	2.1570222	1675.1102	2.9073277	4.3575201	-112.35078	-603.5033	99.146179	-14.89385	15.85396	-12.16273	405.02643	310.03351	94.992943	342.69339	62.333042	604.56531	90.243294	215.04056	514.32202	0.76546484	0.23453516	0.84610128	0.1538987	1.4926565	0.22280841	218.71872	1.1053065	0.033266608	2.9170134	1.9163929	0.53203803	179.29688
0	OC12CCCCC2c2ccccc21	111.5	6	0.33333334	0.5	4	2.3490202	7.1188469	216	20	6	27	32.059444	1.1873868	14	1	0.034482758	6	29	0	1	0.034482758	23	0	7.6623921	7.2151785	5.1401091	4.916502	0	174.243	13	0	12	0	0	0	0	1	0	0	15	8.8889055	7.888905	6.3223152	5.8223152	0	0.67461002	4.9068904	76	1.8289961	0.83184832	-0.83184832	0.25322121	0.46083251	38.388474	17.061544	0	0	10.324173	0	0	21.819706	66.422241	0	0	0	0	7.7675405	0.88817346	0.59344357	0.048011892	0.11182656	0.4065564	0.06381467	143.69197	96.009491	7.7675405	18.091713	65.774193	10.324173	0.83399999	-0.82999998	0.83399999	-0.82999998	0.25299761	0.46144578	0.88817346	0.59344357	0.048011892	0.11182656	0.4065564	0.06381467	143.69197	96.009491	7.7675405	18.091713	65.774193	10.324173	0.25299761	0.46144578	8.3199997	2.7448015	0.97959185	6.8371387	2.2153327	0.77860755	1.1651183	31.257101	15.304898	5.2233047	1	0	0	1	12	0	0	0	0	133.09358	0	13.566921	2.8569	25.385227	0	0	0	6.37115	0	4.4107962	70.572739	75.473625	0	5.1664801	0	25.385227	0	10.781946	0	146.04636	0	0	20.23	0.68017155	161.78368	256.17508	2.75	1.9439447	-88.797203	-524.98486	19.82057	-9.2339497	9.2339497	0.47393	54.544598	24.701189	0.44412863	26.509472	0.75012052	-0.44200313	-1.6130868	4.5929923	0.022540055	-0.39608854	26.065344	1.4230496	-89.037468	-521.2373	10.22554	-9.1651802	9.1651802	0.26260999	0.39173457	1049.9091	2.4546986	1.8628744	-83.673912	-515.6994	16.01293	-9.3353901	9.3353901	0.36096999	377.13327	246.10513	131.02812	346.6167	30.516569	205.25168	108.75334	115.077	96.498337	0.6525681	0.3474319	0.91908282	0.080917202	0.54424179	0.28836849	202.28467	0.91986734	0.1068851	2.4300542	1.3867825	0.79446453	189.42188
0	Brc1cccc2cc(ccc12)CN	111.5	7	0.42857143	0.75	4	2.5356405	7.097064	234	19	10	23	32.768898	1.4247346	10	2	0.083333336	11	24	0	2	0.083333336	13	0	8.7125196	6.1712084	4.9758329	3.5856042	0	236.112	13	1	11	0	0	0	1	0	0	0	14	9.2591486	7.2591486	6.3088617	5.0244045	0	0.64772749	4.8073549	66	1.9802591	0.74963874	-0.74963874	0.15810119	0.4350144	23.975306	25.592316	17.238026	0	0	0	0	74.760277	49.019615	0	0	0	0	6.6511192	0.96627849	0.66129196	0.033721518	0.033721518	0.33870807	0	190.58554	130.43102	6.6511192	6.6511192	66.805649	0	0.75099999	-0.75099999	0.75099999	-0.75099999	0.15845539	0.43408787	0.96627849	0.66129196	0.033721518	0.033721518	0.33870807	0	190.58554	130.43102	6.6511192	6.6511192	66.805649	0	0.15845539	0.43408787	9.5510206	4.0221605	1.92	8.3902969	3.4920967	1.6504501	2.2538252	30.177931	11.56207	5.8536496	1	0	0	1	12	0	0	0	0	167.65315	0	17.742489	3.4007001	32.897186	0	0	0	3.185575	0	0	114.06014	0	64.393669	6.0468402	0	0	0	3.185575	41.098221	124.29868	0	45.954094	26.02	0.87782049	197.23666	268.97525	3.217	1.3007156	-91.32373	-476.02905	42.579571	-8.9278297	8.9278297	-0.69748002	36.246098	1.417919	0.61800438	31.762201	0.006892769	-0.18473792	0.009852739	3.9094279	0.071551651	-0.8601982	31.144197	1.4724581	-91.159286	-473.73621	41.405281	-8.8910799	8.8910799	-0.78957999	0.16936427	1975.4449	2.8925004	1.1569797	-85.538994	-466.68948	46.168629	-9.0639696	9.0639696	-0.79034001	398.13892	189.23528	208.90364	378.46915	19.669783	142.11569	156.88664	19.668369	14.770946	0.47529963	0.5247004	0.95059568	0.049404319	0.35695001	0.39405	218.7877	1.2061915	0.047617927	2.6167901	1.5023298	0.5710237	195.75
0	OC1(CCC(c2ccccc2)c2ccccc21)CC	111.5	9	0.44444445	0.80000001	5	2.8799508	8.2254753	644	33	12	39	44.633476	1.144448	20	4	0.097560972	12	41	0	4	0.097560972	29	0	11.342036	10.894823	7.1114526	6.887846	0	252.35699	19	0	18	0	0	0	0	1	0	0	21	13.294683	12.294683	9.2441301	8.7441301	0	0.51875818	5.3923173	102	1.7652339	1.1503806	-1.1503806	0.18308373	0.33376437	42.653858	38.388474	0	0	10.324173	0	0	32.729557	129.04181	0	0	0	0	7.7675405	0.93065798	0.64980984	0.029771479	0.06934204	0.35019013	0.039570555	242.81371	169.53891	7.7675405	18.091713	91.366508	10.324173	1.153	-1.149	1.153	-1.149	0.18300086	0.33420366	0.93065798	0.64980984	0.029771479	0.06934204	0.35019013	0.039570555	242.81371	169.53891	7.7675405	18.091713	91.366508	10.324173	0.18300086	0.33420366	13.959184	5.7800002	2.6122448	10.688371	4.3546562	1.94329	2.4496939	45.81786	21.86414	7.9089546	1	0	0	1	18	0	0	0	0	227.94455	0	13.566921	4.5214	25.385227	0	0	0	9.5567245	0	4.4107962	158.78867	56.605217	33.326015	7.82658	0	25.385227	0	13.967521	0	215.39388	0	33.326015	20.23	0.65539604	260.90543	385.04501	4.961	1.6714647	-125.77982	-912.74854	-15.922	-9.2360201	9.2360201	0.43483999	55.376923	4.0708456	-0.31842783	43.473896	0.019427404	1.0072048	0.35130867	6.59484	0.050825071	0.86660439	43.792324	1.2396572	-126.02179	-903.07361	0.50595999	-9.1742401	9.1742401	0.19066	0.37453571	2458.5461	3.1212711	1.6362463	-118.58512	-899.0354	-12.49158	-9.3631001	9.3631001	0.29355001	482.41711	304.6749	177.74222	453.34778	29.069359	351.29016	204.22581	126.93269	147.06436	0.63155907	0.36844093	0.93974227	0.060257725	0.72818762	0.42333862	293.68167	0.91325122	0.17769466	2.7751672	1.8376416	1.1698396	276.32812
0	O=[N+]([O-])c1ccc(O)cc1	111.5	6	0.5	1	3	2.3442218	6.3056221	120	11	6	15	26.729055	1.7819371	5	2	0.13333334	6	15	1	2	0.13333334	8	0	5.0203247	3.309401	2.6337292	1.8213673	0	139.11	10	0	6	0	0	0	1	3	0	0	10	7.5604777	3.9831276	4.6983771	2.6329932	0	0.72192812	4.321928	46	2.3101141	0.92755949	-0.92755949	0.29247072	0.38792884	24.509808	29.548098	0	0	10.324173	6.6995511	0	24.509808	0	0	0	0	33.931049	7.7675405	0.57227546	0.48225206	0.30372629	0.42772454	0.51774794	0.12399825	78.567711	66.208397	41.698589	58.722313	71.081627	17.023724	0.92900002	-0.92799997	0.92900002	-0.92799997	0.29171151	0.38793105	0.57227546	0.48225206	0.30372629	0.42772454	0.51774794	0.12399825	78.567711	66.208397	41.698589	58.722313	71.081627	17.023724	0.29171151	0.38793105	8.1000004	3.4082839	2.2857144	5.5139828	2.2070715	1.420032	1.2169753	17.399965	6.7220349	3.4199867	1	0	0	1	5	0	0	0	0	67.262009	49.089119	13.566921	1.3004	25.385227	7.0856161	0	50.935009	0	0	0	70.572739	0	8.0001755	3.47612	7.0856161	25.385227	50.935009	5.2434282	2.7567475	70.572739	0	0	66.050003	0.86246127	137.29002	161.2942	1.533	5.2480645	-86.807678	-354.09488	-19.537331	-10.07707	10.07707	-1.06555	23.661901	3.6645668	-2.9318194	17.606918	0.0000228	-6.5470881	0.75997812	1.6299247	0.1172308	0.000490879	20.538738	5.6384268	-87.057236	-353.06375	-11.03757	-9.8876104	9.8876104	-1.21589	0.9459433	750.5025	2.3227203	5.5124478	-79.276543	-343.06778	-31.625219	-10.17647	10.17647	-1.08362	293.80359	155.81273	137.99086	160.07866	133.72493	144.75003	128.05553	17.821869	16.694506	0.53032959	0.46967044	0.54484922	0.45515078	0.49267617	0.43585417	144.67076	1.1904051	0.00000159	1.9988463	1.3546308	0.002523977	116.85938
0	O=C(OCCC)C1=C(NC(C)=C(C(=O)OCCC)C1c1occc1)C	111.5	12	0.5	1	6	3.1748695	9.0426111	1399	39	5	50	73.776138	1.4755229	25	13	0.25490198	5	51	4	13	0.25490198	42	0	15.17907	12.637828	8.5692539	6.2355809	0	347.41098	25	0	19	0	0	0	1	5	0	0	26	18.396976	13.568549	12.006437	7.3104959	0	0.41335541	5.7004399	122	2.2471967	2.1651165	-2.1651165	0.1348664	0.21562427	85.910667	78.416862	21.342918	0	0	29.416998	0	79.407791	37.495354	0	0	0	27.270733	7.5112681	0.82496238	0.41356727	0.094832607	0.17503761	0.5864327	0.080205008	302.57358	151.68515	34.782001	64.198997	215.08745	29.416998	2.1659999	-2.1659999	2.1659999	-2.1659999	0.13481072	0.2156048	0.82496238	0.41356727	0.094832607	0.17503761	0.5864327	0.080205008	302.57358	151.68515	34.782001	64.198997	215.08745	29.416998	0.13481072	0.2156048	21.301775	10.364081	5.2584882	16.891518	8.133606	4.0948143	5.4955578	55.219826	35.654175	9.5765696	2	0	0	1	14	27.133842	0	0	5.6825762	253.66882	58.785889	0	3.4208	18.01075	15.490929	69.724205	41.852516	5.4488211	21.391991	4.4107962	55.192799	37.736813	133.30406	9.2484703	79.231552	0	18.01075	21.744263	0	92.929611	57.343445	133.30406	77.769997	0.72789705	366.77258	477.2804	3.1830001	3.2568188	-198.8409	-1538.0146	-160.99632	-8.6504402	8.6504402	-0.18403	33.59137	12.463102	-3.8747077	25.722563	0.018966213	-2.512629	-0.25466257	3.2891645	0.44111398	-7.6477613	29.597269	2.6361172	-199.5282	-1521.01	-163.04462	-8.8787003	8.8787003	-0.27810001	0.20257151	4633.9834	3.6522076	3.0696244	-185.03044	-1514.0454	-168.2081	-8.6516399	8.6516399	-0.26756001	626.79327	458.12781	168.66544	575.2002	51.59304	992.30487	365.32932	289.46237	626.97552	0.73090738	0.26909262	0.9176873	0.082312688	1.5831454	0.58285463	398.55847	0.9921599	0.17306052	3.3898299	2.3533754	1.4101876	350.15625
0	O=C(O)C1CCC(OC1(C)C)(C)C(O)(CCC)CCC	111.5	9	0.44444445	0.80000001	5	2.9371133	8.3808231	749	36	0	50	62.986092	1.2597219	30	13	0.25999999	0	50	1	13	0.25999999	49	0	13.530914	11.819991	7.7700582	6.7104721	0	286.41199	20	0	16	0	0	0	0	4	0	0	20	15.604448	11.897341	9.1169376	6.7551303	0	0.4689956	5.321928	102	2.9956291	1.7855309	-1.7855309	0.14866985	0.21603334	119.43081	0	0	0	20.648346	14.708499	0	91.048286	54.89798	0	0	0	13.566921	18.038837	0.79851156	0.53424865	0.095100768	0.20148844	0.46575135	0.10638767	265.37708	177.55202	31.605757	66.962601	154.78766	35.356846	1.783	-1.785	1.783	-1.785	0.14862591	0.2162465	0.79851156	0.53424865	0.095100768	0.20148844	0.46575135	0.10638767	265.37708	177.55202	31.605757	66.962601	154.78766	35.356846	0.14862591	0.2162465	18.049999	6.405827	3.6213019	17.222233	6.0962777	3.4398048	5.2495756	51.371792	35.670212	7.8767695	4	0	0	3	15	2.503756	0	0	0	244.10176	14.708499	40.700764	3.3662	25.385227	7.7454643	34.862103	25.385227	4.4107962	0	0	0	113.21043	166.63008	7.8694601	34.862103	25.385227	29.796022	0	0	113.21043	7.7454643	166.63008	66.760002	0.68233705	332.33969	419.75146	3.8740001	2.8086231	-162.43585	-1260.6758	-227.12778	-10.43392	10.43392	0.90731001	62.332485	13.16059	-3.0153174	30.221033	0.001656148	1.6742574	1.0245522	7.5039616	1.3532088	10.420692	33.236351	2.7139168	-163.0834	-1236.6241	-171.88605	-10.80991	10.80991	0.79962999	0.57192242	3252.4102	3.3698227	2.6212006	-153.31261	-1243.2979	-220.41647	-10.72907	10.72907	0.88681	521.53558	367.65302	153.88258	425.56958	95.966011	655.52533	274.68042	213.77045	380.84494	0.7049433	0.2950567	0.81599337	0.18400663	1.2569139	0.52667624	340.94009	0.93771064	0.1907358	2.8433568	1.9019147	1.241788	305.4375
0	FC(F)(F)C(C(=O)NC(C)CC)C(F)(F)F	111.5	7	0.42857143	0.75	4	2.6802988	7.7337451	425	22	0	27	50.818439	1.8821645	11	8	0.30769232	0	26	1	8	0.30769232	25	0	8.5378428	5.3618073	4.4354234	2.5587308	0	251.17	16	0	8	0	6	0	1	1	0	0	15	13.146264	5.4391575	6.9972358	2.603389	0	0.521222	4.9068904	76	4.7997217	1.7861018	-1.7861018	0.22932065	0.19751778	37.269047	8.5307722	0	8.6190128	12.949531	0	18.091003	27.44899	18.747677	0	71.451813	0	13.566921	0.13689101	0.79362571	0.60583591	0.063206062	0.20637426	0.39416409	0.1431682	172.06732	131.35229	13.703812	44.744347	85.459366	31.040535	1.788	-1.789	1.788	-1.789	0.22930649	0.19731693	0.79362571	0.60583591	0.063206062	0.20637426	0.39416409	0.1431682	172.06732	131.35229	13.703812	44.744347	85.459366	31.040535	0.22930649	0.19731693	16	5.5576558	5.2644629	14.040041	4.8314595	4.5445333	4.2396183	26.658724	20.861277	4.478004	1	0	0	1	13	13.566921	0	0	5.6825762	173.07631	12.949531	0	2.6419001	18.01075	20.777815	27.844185	0	4.4107962	0	0	0	18.868406	156.4127	4.3495698	23.862217	89.760681	37.940578	3.9819686	0	18.868406	5.2587838	66.652031	29.1	1.0224755	216.81166	245.64891	2.3045199	4.9055533	-200.19026	-986.96497	-365.15698	-10.66178	10.66178	0.085670002	11.383087	4.1694708	-9.1976519	3.1789291	0.050226513	-3.3361351	-0.14515802	0.89036483	0.99644446	3.2392542	12.376581	4.9492931	-198.89317	-975.76764	-335.56073	-11.05919	11.05919	-0.20262	0.72976255	2069.5688	2.8704903	4.8087206	-182.92604	-944.69952	-372.16711	-10.3	10.3	-0.2705	398.79736	174.54126	224.2561	368.35782	30.439556	312.07977	401.19418	49.714848	89.114403	0.43766904	0.56233096	0.9236716	0.076328382	0.78255224	1.0060101	225.51114	1.374979	0.13685448	2.7514269	1.1107317	1.0178587	182.67188
0	ON=Cc1ccc(O)cc1	111.5	7	0.42857143	0.75	4	2.4925668	6.2827125	127	10	6	17	28.183899	1.6578765	7	3	0.17647059	6	17	1	4	0.23529412	10	0	5.2283921	3.8867514	2.7918479	2.1100423	0	137.138	10	0	7	0	0	0	1	2	0	0	10	7.3973413	4.6902347	4.8256984	3.0412414	0	0.72192812	4.321928	44	2.1773739	0.93767244	-0.93767244	0.26300538	0.38375032	0	46.531364	0	0	20.648346	0	0	26.718348	24.509808	10.885262	0	0	11.166143	7.7675405	0.73296309	0.54677761	0.12773454	0.26703691	0.45322239	0.13930236	108.64478	81.047104	18.933683	39.582027	67.17971	20.648346	0.93699998	-0.93800002	0.93699998	-0.93800002	0.26360726	0.38379532	0.73296309	0.54677761	0.12773454	0.26703691	0.45322239	0.13930236	108.64478	81.047104	18.933683	39.582027	67.17971	20.648346	0.26360726	0.38379532	8.1000004	4	2.6508875	5.5951948	2.6337521	1.6774408	1.4736356	19.691551	7.6524491	3.7913098	3	0	0	2	6	10.885262	0	0	0	85.742027	8.458519	30.532444	1.2003	25.385227	0	42.818459	0	3.185575	19.399862	0	70.572739	0	5.2434282	3.8329599	0	44.785088	25.604103	8.4290028	0	70.572739	0	17.214357	52.82	0.76756901	148.22681	178.66536	1.771	1.0675514	-79.734055	-335.55972	-20.060499	-8.9033499	8.9033499	-0.1867	21.542929	2.0647252	-0.33120629	17.967928	0.0000441	-4.0221882	0.38299507	1.1262652	0.061617129	0.000971667	18.299133	1.1389443	-79.977859	-335.01859	-33.047421	-8.7931299	8.7931299	-0.30860001	0.22239238	909.88672	2.5758157	0.96141875	-73.06044	-325.34561	-14.84392	-8.9960203	8.9960203	-0.34402001	313.9881	177.81166	136.17642	205.89738	108.0907	166.60953	127.73349	41.635227	38.87603	0.56630063	0.43369934	0.65574902	0.34425095	0.53062373	0.40680999	156.85039	1.0095274	0.00000494	2.460963	1.3085142	0.005472348	135.84375
0	O=C(OC1C(OC(C)C(OC(=O)C)C1OC(=O)C)OCc1ccccc1)C	111.5	12	0.5	1	6	3.3528979	9.2565231	1820	39	6	51	74.543968	1.4616464	24	13	0.25	6	52	3	13	0.25	43	0	15.746595	12.48061	8.6025543	5.6749206	1	380.39301	27	0	19	0	0	0	0	8	0	0	28	19.974327	13.438793	12.773765	6.8674793	0	0.39086518	5.8073549	132	2.126837	2.755703	-2.755703	0.094179176	0.12484345	107.42767	71.040855	14.714787	11.154908	0	44.125496	0	20.956217	61.274521	0	0	0	40.700764	12.518781	0.74644047	0.35281414	0.13862361	0.2535595	0.64718586	0.1149359	286.56894	135.45029	53.219543	97.345039	248.46371	44.125496	2.756	-2.7539999	2.756	-2.7539999	0.094339624	0.12490922	0.74644047	0.35281414	0.13862361	0.2535595	0.64718586	0.1149359	286.56894	135.45029	53.219543	97.345039	248.46371	44.125496	0.094339624	0.12490922	23.280613	11.253463	7.3955555	19.101822	9.1591139	5.983109	6.4798431	55.859032	38.690968	9.6398077	5	0	0	0	16	45.708275	0	0	0	269.48587	51.636765	0	2.0095	0	23.236393	160.98718	0	3.185575	0	0	88.215919	0	154.23032	9.2433004	126.58609	0	0	37.586674	0	109.14218	23.236393	133.30406	97.360001	0.77726936	383.914	489.39661	1.52522	7.3818974	-230.98445	-1806.782	-303.2067	-9.6556396	9.6556396	0.27178001	72.606255	19.678383	1.4601936	39.149529	0.082233272	-4.4100752	0.50754756	4.4622989	0.43396258	8.726263	37.689335	6.9125829	-231.83223	-1774.2905	-283.6232	-9.45502	9.45502	0.13425	1.6234636	5883.0239	3.9326386	7.0972314	-215.53992	-1777.1307	-298.23953	-9.7308798	9.7308798	0.18452001	639.66235	442.23135	197.431	530.18915	109.47322	1218.7897	543.72498	244.80037	675.06464	0.69135123	0.30864877	0.82885778	0.17114219	1.905364	0.85001868	410.33978	1.0632927	0.20604584	3.508935	1.9116735	1.5927854	357.75
0	S(CC)C(SCC)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C	111.5	11	0.45454547	0.83333331	6	3.2305794	9.7995672	2686	43	0	64	102.34216	1.5990962	32	26	0.41269842	0	63	5	26	0.41269842	58	0	21.040045	14.508072	12.074785	5.6557951	1	496.59799	32	0	20	0	0	0	0	10	0	2	31	24.84457	14.894823	14.920029	6.0425467	0	0.32961199	5.9541965	142	6.366364	3.2835779	-3.2835779	0.07901603	0.095233902	200.37303	47.416069	19.619715	0	0	73.542496	0	21.35475	37.495354	39.521236	0	0	67.834602	12.518781	0.70386189	0.34391564	0.15462206	0.29613811	0.65608436	0.14151604	365.78015	178.72473	80.353386	153.89587	340.95132	73.542496	3.279	-3.2820001	3.279	-3.2820001	0.078987494	0.095368676	0.70386189	0.34391564	0.15462206	0.29613811	0.65608436	0.14151604	365.78015	178.72473	80.353386	153.89587	340.95132	73.542496	0.078987494	0.095368676	32	17.4375	14.115738	30.492065	16.58914	13.413805	15.807411	70.357376	53.912624	12.22389	5	0	0	0	17	67.834602	0	0	0	343.00272	86.061279	0	1.6526	0	38.727322	201.32623	55.393387	0	0	0	0	0	297.72119	11.8903	174.31052	0	0	27.015711	0	0	94.120705	297.72119	131.5	0.81886536	519.67603	606.44647	1.58796	1.508619	-286.05957	-2580.1533	-441.7135	-8.2710304	8.2710304	0.34768	48.240524	19.317272	-10.724839	19.759375	0.021584552	2.2209878	-0.49163449	6.8068843	0.70818341	2.8270447	30.484213	0.67354661	-290.17206	-2506.1953	-408.84012	-9.5815897	9.5815897	0.61352998	0.15812264	7465.5864	3.8773007	1.5518824	-267.69812	-2530.3694	-413.12769	-8.8645802	8.8645802	-0.31700999	738.96399	540.06543	198.89853	610.42896	128.53497	1770.8745	652.78497	341.1669	1118.0896	0.73084134	0.26915863	0.82606053	0.17393944	2.3964288	0.88337868	528.94049	1.0869079	0.42786747	3.0826817	2.4077685	2.0164306	456.89062
0	O=C(NCc1c[nH0]ccc1C)c1ccccc1	111.8	10	0.5	1	5	3.1113698	7.8485055	574	22	12	31	44.974148	1.450779	14	5	0.15625	12	32	1	5	0.15625	19	0	9.6813707	8.3259087	5.4989958	4.1749206	0	226.27899	17	0	14	0	0	0	2	1	0	0	18	12.087576	9.6733618	8.2708569	5.7852583	0	0.54234898	5.1699252	82	1.6979162	1.2908001	-1.2908001	0.19545537	0.26956004	61.688854	42.653858	0	8.6190128	0	12.949531	0	59.92947	36.764713	0	0	0	19.249496	0.13689101	0.86637598	0.47968796	0.080111749	0.13362402	0.52031201	0.053512268	209.65591	116.08057	19.386389	32.335918	125.91125	12.949531	1.294	-1.29	1.294	-1.29	0.19474497	0.26976743	0.86637598	0.47968796	0.080111749	0.13362402	0.52031201	0.053512268	209.65591	116.08057	19.386389	32.335918	125.91125	12.949531	0.19474497	0.26976743	13.432098	6.8052931	4	9.2655277	4.5741038	2.6331391	2.4930286	36.9771	18.242899	6.8975534	2	0	0	1	13	19.249496	0	0	5.6825762	191.78355	12.949531	0	2.5864201	18.01075	22.044313	0	0	33.418941	0	0	140.28783	0	51.765594	6.6791201	23.862217	16.78553	18.01075	9.5567245	0	158.7274	5.2587838	33.326015	41.990002	0.69512713	241.99182	325.52173	2.056	4.1257725	-117.89753	-717.771	19.75959	-9.9835596	9.9835596	-0.22221	50.195671	5.5807886	0.25906047	34.406376	0.037318464	-3.409179	0.6468299	2.7852836	0.29895318	6.7390761	34.147316	3.8834257	-118.11042	-713.8324	17.49045	-9.7545996	9.7545996	-0.41183999	0.58297002	2523.3494	3.3393855	4.042263	-108.06668	-701.64459	17.064619	-9.50842	9.50842	-0.38637	451.15063	283.48111	167.66953	392.00574	59.14489	366.82455	216.29369	115.81159	150.53087	0.62835133	0.37164864	0.86890215	0.13109788	0.81308663	0.47942674	262.64801	0.97343928	0.10382823	3.103621	1.4410082	1.0000608	232.45312
0	O=C1C(=CNc2ccccc2C(=O)O)C2CCC1(C)C2(C)C	112	9	0.44444445	0.80000001	5	3.0963542	8.6261654	1032	40	6	43	61.27718	1.4250507	21	7	0.15555556	6	45	3	8	0.17777778	36	0	13.142025	11.378315	7.6257076	6.4551773	0	299.37	22	0	18	0	0	0	1	3	0	0	24	16.120956	12.413849	10.287529	7.6472301	0	0.46637034	5.5849624	124	1.6523598	1.6384085	-1.6384085	0.17868699	0.19985932	68.623497	23.535469	8.6190128	8.458519	10.324173	14.708499	0	58.658348	80.752838	0	0	0	27.270733	7.7675405	0.80541849	0.56507593	0.11349582	0.19458154	0.4349241	0.081085719	248.64769	174.44946	35.038273	60.070946	134.26917	25.032671	1.643	-1.6390001	1.643	-1.6390001	0.17833231	0.1995119	0.80541849	0.56507593	0.11349582	0.19458154	0.4349241	0.081085719	248.64769	174.44946	35.038273	60.070946	134.26917	25.032671	0.17833231	0.1995119	16.84375	5.8171744	2.5123968	13.248478	4.5194283	1.9345043	2.7216158	49.188652	25.533346	8.4322529	3	0	0	3	15	13.566921	0	0	5.6825762	210.00143	29.86657	27.133842	3.7058001	0	31.443827	23.862217	25.385227	31.458588	3.185575	0	87.787094	37.736813	102.73479	8.4726	47.724434	0	29.796022	6.37115	20.767498	125.5239	13.433075	99.978043	66.400002	0.72051722	308.71863	415.49319	2.55	2.1152933	-162.82715	-1170.4873	76.189339	-7.99616	7.99616	-0.56783998	268.51416	157.55077	0.68041033	68.000031	0.14707829	-6.162715	-3.4404411	32.927185	1.6194385	13.413918	67.30275	2.3093922	-163.24731	-1160.4554	94.858658	-8.7370005	8.7370005	-0.57279003	0.40779549	4130.4062	3.7144308	8.7832766	-151.58014	-1152.6339	15.15631	-6.39364	6.39364	-1.86517	534.0907	324.58105	209.50963	418.28781	115.80286	533.28668	343.38629	115.07141	189.90036	0.60772645	0.39227352	0.78317755	0.21682246	0.99849463	0.64293629	323.90283	1.002285	0.10530078	3.5651042	1.5618768	1.1568793	298.6875
0	O=C(OCC)CCCOc1ccccc1NC(=O)c1ccc2CC3(CCC(CC3)c3ccc(cc3)C(C)(C)C)Cc2c1	112	25	0.47999999	0.92307693	13	4.3570204	10.445801	7662	67	18	87	112.65292	1.2948612	45	16	0.17582418	18	91	2	16	0.17582418	71	0	25.632265	23.499271	15.56775	13.673903	1	567.76996	42	0	37	0	0	0	1	4	0	0	46	29.744066	25.622746	20.154747	16.367054	0	0.29547828	6.523562	224	1.0435299	2.7572005	-2.7572005	0.095105775	0.12426931	134.60605	109.04145	0	8.6190128	0	27.65803	0	137.51065	142.02736	0	0	0	27.133842	5.1444035	0.89871192	0.52694738	0.054547947	0.10128806	0.47305262	0.046740111	531.8045	311.81625	32.278244	59.936275	279.92453	27.65803	2.756	-2.7579999	2.756	-2.7579999	0.095065311	0.12436548	0.89871192	0.52694738	0.054547947	0.10128806	0.47305262	0.046740111	531.8045	311.81625	32.278244	59.936275	279.92453	27.65803	0.095065311	0.12436548	33.365784	15.059688	8.8435373	26.739553	12.00029	7.0190444	7.6400571	99.433685	55.602314	16.910839	2	0	0	1	33	27.133842	0	0	5.6825762	475.36337	47.823612	0	8.4012403	10.999887	31.014997	34.862103	41.852516	39.790092	37.736813	4.4107962	194.07503	113.21043	141.30423	16.839121	58.724319	10.999887	0	25.582098	20.767498	345.02228	54.856766	133.30406	64.629997	0.67984402	591.74078	835.14746	8.4770002	4.7229443	-296.90308	-2816.8357	-134.9211	-8.4871998	8.4871998	-0.26317999	132.01848	25.773201	-4.8766279	87.345207	0.11692324	1.5562086	1.7917774	11.813471	1.2755407	5.1779065	92.221832	4.1659327	-297.6434	-2782.4888	-101.51774	-8.7017002	8.7017002	-0.26826999	0.48838022	27785.463	6.9955621	4.607955	-278.20551	-2782.5137	-131.6937	-8.4667301	8.4667301	-0.35841	990.04376	685.15344	304.89035	917.50928	72.53447	1888.2828	840.88757	380.26309	1047.3953	0.6920436	0.30795643	0.92673612	0.073263906	1.9072721	0.84934384	642.48505	0.95516336	0.034928266	6.6532922	2.9157269	1.2434407	594.42188
0	[S+2]([O-])([O-])(NC1CC2CC1C(=C)C2(C)C)c1ccc(C)cc1	112	11	0.45454547	0.83333331	6	3.1937711	8.476573	922	34	6	44	64.686195	1.4701408	23	6	0.13043478	6	46	1	7	0.15217391	39	0	13.704014	11.162772	8.9820175	6.4685974	0	305.44199	21	0	17	0	0	0	1	2	0	1	23	15.413849	12.206742	9.7151804	7.6647038	0	0.48250595	5.523562	120	1.6260281	1.2689259	-1.2689259	0.22228864	0.1864319	106.00755	34.21133	0	0	0	4.1846013	0	62.868652	62.005161	0	2.5295215	32.016521	0	0	0.88084811	0.52471232	0.10537875	0.11915189	0.47528765	0.01377314	267.62222	159.41986	32.016521	36.201126	144.40349	4.1846013	1.2690001	-1.27	1.2690001	-1.27	0.22222222	0.18661417	0.88084811	0.52471232	0.10537875	0.11915189	0.47528765	0.01377314	267.62222	159.41986	32.016521	36.201126	144.40349	4.1846013	0.22222222	0.18661417	15.879017	5.2739224	2.6988754	14.64656	4.8439851	2.470809	3.3784626	50.860237	32.279762	8.575243	2	0	0	1	17	32.016521	0	0	8.0752068	232.20308	10.105608	0	3.2641201	16.404997	48.171688	10.622711	0	12.007167	4.7363091	0	70.572739	37.736813	132.07884	8.4423504	48.171688	0	26.777323	10.353119	0	108.30955	0	138.71957	46.169998	0.72926402	303.82333	418.83597	3.2260001	5.2546935	-153.27698	-1149.6729	-33.412441	-9.9926596	9.9926596	-0.5323	50.42424	25.432873	-3.6942945	30.930847	0.02863762	-5.6524348	-1.1461183	5.2758484	1.8629169	-10.097846	34.625141	6.1395378	-154.91736	-1138.6392	116.86694	-10.00442	10.00442	-1.40885	1.4386766	3712.3838	3.4862783	4.8207717	-143.27768	-1120.9832	-42.375648	-9.8472204	9.8472204	-0.61097002	536.3266	352.63	183.69659	478.64127	57.685356	447.48749	233.29468	168.93341	214.19281	0.65749115	0.34250882	0.8924436	0.1075564	0.83435631	0.4349862	336.43646	1.006969	0.14045987	3.551101	1.3955265	1.3308808	303.32812
0	ClC(C)(c1ccc(C)cc1)C(=O)O	112	7	0.42857143	0.75	4	2.5654516	7.098258	240	19	6	24	36.766071	1.5319196	11	5	0.20833333	6	24	1	5	0.20833333	17	0	8.2987566	6.309401	4.3160448	3.3213673	1	198.649	13	0	10	1	0	0	0	2	0	0	13	10.060478	7.0604777	5.9423943	4.2876935	0	0.6193822	4.7004399	64	2.5511711	1.064572	-1.064572	0.26754436	0.30970633	25.592316	17.061544	0	0	10.324173	14.708499	0	39.703896	51.228157	29.581947	0	0	13.566921	7.7675405	0.77871412	0.67696786	0.10181813	0.22128586	0.32303211	0.11946774	163.16786	141.84846	21.334461	46.367134	67.686531	25.032671	1.064	-1.0650001	1.064	-1.0650001	0.26785713	0.30985916	0.77871412	0.67696786	0.10181813	0.22128586	0.32303211	0.11946774	163.16786	141.84846	21.334461	46.367134	67.686531	25.032671	0.26785713	0.30985916	11.076923	4.0221605	2.4793389	9.4767551	3.3925633	2.0661604	2.4731147	28.718723	13.403277	5.2922564	2	0	0	2	10	0	0	0	0	156.0499	14.708499	27.133842	2.84512	0	7.7454643	23.862217	25.385227	6.37115	0	0	70.572739	0	105.80067	5.2136798	23.862217	0	25.385227	6.37115	0	70.572739	7.7454643	105.80067	37.299999	0.78752828	209.53499	252.24364	2.9630001	3.3780804	-106.09971	-542.79236	-79.065262	-9.6298304	9.6298304	-0.30249	34.151085	3.0492473	0.26551929	26.543812	0.033709906	-2.338459	0.49625462	3.9137461	0.87876827	0.11431497	26.278294	2.8199115	-105.52344	-537.6925	-74.387199	-9.6941099	9.6941099	-0.69580001	0.53196043	1423.5424	2.6769607	3.3524508	-97.963921	-531.33563	-86.32618	-9.7116404	9.7116404	-0.42142999	388.60187	186.08456	202.51732	310.53961	78.062279	197.99397	215.68095	16.432768	17.686981	0.47885656	0.52114344	0.79912019	0.20087983	0.50950336	0.55501777	212.79622	1.0303538	0.071091764	2.6640325	1.3886757	0.71031201	192.79688
0	O=C(N)NN=C(C)C(=O)C(C)Cc1ccccc1	112	11	0.45454547	0.83333331	6	3.247695	8.0179014	693	22	6	35	55.177433	1.5764982	17	9	0.25714287	6	35	3	10	0.2857143	26	0	10.512269	8.1712084	5.6826477	4.2885108	0	247.29799	18	0	13	0	0	0	3	2	0	0	18	13.543606	9.1293917	8.5029078	5.4543605	0	0.50325835	5.1699252	82	2.284668	1.7258375	-1.7258375	0.19335066	0.20316593	38.388474	21.326929	6.6995511	34.315559	0	0	17.440542	29.65753	80.022194	0	9.4210396	17.442276	13.566921	6.6511192	0.79958379	0.57018101	0.1369804	0.20041621	0.42981899	0.063435808	219.83128	156.76108	37.660316	55.100857	118.17106	17.440542	1.727	-1.729	1.727	-1.729	0.19339895	0.20300752	0.79958379	0.57018101	0.1369804	0.20041621	0.42981899	0.063435808	219.83128	156.76108	37.660316	55.100857	118.17106	17.440542	0.19339895	0.20300752	16.055555	8.2268429	6.1440001	11.822047	5.9386692	4.3702898	3.9004014	39.11948	20.500519	7.0368986	3	0	0	2	10	36.554882	0	0	27.163528	158.08495	32.598614	0	1.47847	50.785416	13.274315	23.862217	0	7.5963712	35.531414	0	88.215919	0	90.514244	7.0145102	47.724434	16.663008	22.299025	3.185575	32.897186	107.08433	13.274315	66.652031	84.550003	0.72345281	274.93213	341.83017	1.346	2.4312673	-137.00803	-851.00525	-25.620291	-9.5712795	9.5712795	0.04572	40.690647	7.2586279	-4.5402474	21.42695	0.003063686	-3.5377972	0.60114408	2.2494564	0.88129383	9.1514044	25.967199	2.4951708	-137.37979	-845.81665	-25.39599	-9.47931	9.47931	-0.054060001	0.43452322	3004.3394	3.4854929	2.4254591	-124.7039	-831.54352	-31.025379	-9.5812702	9.5812702	-0.24338	489.08585	285.72751	203.35834	388.9101	100.17576	493.45142	351.60657	82.369186	141.84486	0.5842073	0.4157927	0.79517758	0.20482245	1.008926	0.71890563	291.61246	1.005468	0.096371479	2.9656515	1.9243599	0.92064965	245.95312
0	O=C(N)NN=C(C)C(C)Cc1ccccc1	112	10	0.5	1	5	3.1279955	7.6687212	505	18	6	33	49.203701	1.4910213	17	8	0.24242425	6	33	2	9	0.27272728	25	0	9.6040201	7.6712084	5.2285237	4.0385108	1	219.28799	16	0	12	0	0	0	3	1	0	0	16	11.966255	8.552042	7.5922241	5.121027	0	0.54356444	5	72	2.1976259	1.4543265	-1.4543265	0.22944112	0.24109544	45.088024	21.326929	0	25.857038	0	0	17.440542	29.65753	80.022194	0	9.4210396	17.442276	0	6.6511192	0.83577365	0.56619364	0.09526594	0.16422632	0.43380636	0.068960384	211.37276	143.19417	24.093395	41.533936	109.71254	17.440542	1.456	-1.457	1.456	-1.457	0.2293956	0.24090597	0.83577365	0.56619364	0.09526594	0.16422632	0.43380636	0.068960384	211.37276	143.19417	24.093395	41.533936	109.71254	17.440542	0.2293956	0.24090597	14.0625	7.3499999	5.7777777	10.59404	5.4229527	4.1964908	3.5906863	36.55748	19.542519	6.4626274	2	0	0	2	10	22.987961	0	0	27.163528	158.08495	24.140093	0	1.9093699	50.785416	7.5867038	0	0	7.5963712	35.531414	0	88.215919	0	90.514244	6.5138102	23.862217	16.663008	22.299025	3.185575	32.897186	107.08433	7.5867038	66.652031	67.480003	0.69346184	252.90669	316.22217	1.791	5.1772623	-117.55951	-700.07593	11.32267	-9.2025995	9.2025995	0.48521999	35.902634	7.2639723	-4.3151212	20.177179	0.002339515	-5.2666974	0.29467273	2.5556023	0.62073988	5.6088691	24.4923	4.7198782	-117.86898	-697.52332	10.77031	-9.2492304	9.2492304	0.23872	0.72713012	2909.4468	3.6424851	5.2957716	-106.82793	-682.29907	8.1856003	-9.1450901	9.1450901	0.32949001	467.83496	296.63019	170.92136	395.33344	72.501526	431.89359	249.03241	125.70885	182.86116	0.63404882	0.36534542	0.84502757	0.15497245	0.9231751	0.53230828	268.70874	0.95375001	0.0615802	3.3949847	1.4971724	0.84247768	229.92188
0	O=C(OC1(C#N)Cc2ccccc21)c1ccccc1	112	10	0.5	1	5	3.0585518	8.2018414	704	28	12	30	43.152969	1.4384323	11	4	0.125	12	32	1	4	0.125	18	1	10.166969	8.9032593	6.0311198	5.1951408	0	249.269	19	0	16	0	0	0	1	2	0	0	21	13.294683	10.587576	9.2499485	7.2036901	0	0.51875818	5.3923173	102	1.6050349	1.2902001	-1.2902001	0.22910531	0.22058496	21.649164	38.388474	20.299505	0	0	14.708499	0	26.718348	85.784325	0	17.742489	0	16.070677	0	0.87247688	0.60621041	0.066583432	0.12752315	0.39378962	0.060939711	210.58231	146.31584	16.070677	30.779177	95.045647	14.708499	1.293	-1.29	1.293	-1.29	0.22892497	0.22093023	0.87247688	0.60621041	0.066583432	0.12752315	0.39378962	0.060939711	210.58231	146.31584	16.070677	30.779177	95.045647	14.708499	0.22892497	0.22093023	13.959184	5.7800002	2.6122448	9.2644558	3.7395315	1.6565119	1.8234066	38.198723	15.559277	7.2981987	2	0	0	0	15	31.30941	0	0	0	185.01007	17.212255	0	3.130054	0	7.7454643	10.999887	47.661102	33.418941	18.868406	0	158.78867	0	0	6.9411502	34.862103	31.059357	0	26.158472	0	177.65706	7.7454643	0	50.09	0.73205554	241.36148	340.50558	3.2160001	4.2544742	-132.0108	-815.19122	52.007	-9.6701202	9.6701202	-0.54483998	52.819397	10.674912	0.21607432	37.526421	0.002654155	-1.9014739	-0.50556892	3.6871057	0.23225045	1.4338748	37.310345	4.1942964	-132.22758	-807.94684	35.00708	-9.5864601	9.5864601	-0.61124998	0.58540523	2745.1799	3.3185723	4.4707022	-121.91	-796.66266	44.945251	-9.8079205	9.8079205	-0.64052999	483.48483	253.03038	230.45447	463.17126	20.313576	327.16827	297.28625	22.575911	29.882017	0.52334708	0.47665292	0.9579851	0.042014915	0.67668778	0.61488229	273.66928	1.0275823	0.12309647	3.3086126	1.4687566	1.1608303	242.57812
0	ClC1Cc2c1c(OC)c(C)c(C)c2OC	112.5	7	0.42857143	0.75	4	2.4812305	7.556572	326	26	6	30	43.583809	1.4527936	15	6	0.19354838	6	31	0	6	0.19354838	25	0	10.234847	8.2844572	5.4298754	3.5504768	1	226.70299	15	0	12	1	0	0	0	2	0	0	16	11.162772	8.748559	7.1125908	4.3045306	0	0.59002918	5	80	2.2001097	0.92725635	-0.92725635	0.090531006	0.37460935	86.326942	47.740898	0	0	0	0	0	52.822289	0	29.581947	0	0	0	5.0075121	0.97739065	0.3946718	0.022609362	0.022609362	0.6053282	0	216.47208	87.411743	5.0075121	5.0075121	134.06784	0	0.92900002	-0.926	0.92900002	-0.926	0.090419807	0.37473002	0.97739065	0.3946718	0.022609362	0.022609362	0.6053282	0	216.47208	87.411743	5.0075121	5.0075121	134.06784	0	0.090419807	0.37473002	11.484375	4.1076388	1.5555556	10.721979	3.8149538	1.438566	2.7269237	34.905895	20.650105	6.1444283	0	0	0	0	11	0	0	0	0	188.8781	21.924551	0	3.25211	21.999775	0	0	0	12.7423	89.636139	0	0	4.7258277	116.28753	6.1429	0	21.999775	0	27.954983	0	18.868406	0	176.56841	18.459999	0.7586413	221.47958	298.82764	3.1570001	2.2780364	-119.50706	-700.53113	-35.398178	-8.6736202	8.6736202	0.054409999	58.210648	18.683979	0.014853041	31.141092	0.035233423	-2.8889215	0.17245159	3.5854745	0.042111099	4.5924163	31.12624	2.5365994	-119.03413	-692.91229	-53.181141	-8.7740803	8.7740803	-0.39028999	0.60627282	1776.1263	2.7990348	2.0601418	-110.83121	-688.27417	-42.886681	-8.7476501	8.7476501	-0.027380001	423.96866	300.76465	123.20403	416.44946	7.5192118	279.41034	114.08692	177.56061	165.32343	0.70940298	0.29059699	0.9822647	0.017735301	0.65903538	0.26909283	248.77162	1.0196775	0.077897787	2.3280988	2.1392951	0.6497764	222.32812
0	O=C1CCC2(C)C(CCC3C2CCC2(C)CCCC32O)C1	112.5	9	0.44444445	0.80000001	5	2.8677435	8.5200586	778	46	0	51	59.37635	1.1642421	30	3	0.055555556	0	54	1	3	0.055555556	53	0	13.658581	12.803119	9.131403	8.7036724	0	290.44699	21	0	19	0	0	0	0	2	0	0	24	14.880469	12.880469	9.8904123	8.8130617	0	0.49641782	5.5849624	128	1.6741583	1.24412	-1.24412	0.16895042	0.31166673	141.09882	0	8.458519	0	10.324173	0	0	69.610504	37.495354	0	0	0	13.566921	7.7675405	0.89019692	0.44547552	0.0739953	0.10980311	0.55452448	0.035807807	256.66321	128.44032	21.334461	31.658634	159.88152	10.324173	1.245	-1.244	1.245	-1.244	0.16867469	0.3118971	0.89019692	0.44547552	0.0739953	0.10980311	0.55452448	0.035807807	256.66321	128.44032	21.334461	31.658634	159.88152	10.324173	0.16867469	0.3118971	14.583333	4.5124998	1.8	13.946984	4.3055582	1.7143925	2.8595026	55.047791	33.754211	8.334137	2	0	0	1	18	13.566921	0	0	0	223.52747	8.458519	13.566921	4.1032	25.385227	5.6876111	23.862217	0	13.232388	0	0	0	188.68405	66.652031	8.2810802	23.862217	25.385227	13.232388	0	0	188.68405	5.6876111	66.652031	37.299999	0.67207092	288.32184	432.16718	3.875	2.4785097	-151.25832	-1277.3546	-110.1032	-10.25005	10.25005	0.91870999	406.42191	248.67302	-1.8057383	91.821701	0.44483256	-1.6756467	3.8215592	44.704605	0.065937288	17.916397	93.435394	2.8586335	-151.71109	-1254.3879	-54.666901	-10.53621	10.53621	0.72591001	0.44499725	3328.2075	3.385102	2.2853508	-143.20692	-1261.4786	-102.48155	-10.46275	10.46275	0.85229999	502.99564	385.53256	117.46307	443.72284	59.272774	479.98804	146.12407	268.06949	333.86395	0.766473	0.23352702	0.88216048	0.11783955	0.95425886	0.29050761	322.92459	0.95753402	0.21392387	2.9420156	1.4620988	1.3607383	303.32812
0	ClCC(=O)c1ccccc1NC(=O)C	112.5	7	0.42857143	0.75	4	2.6373539	7.328506	304	18	6	24	41.600536	1.7333558	10	5	0.20833333	6	24	2	5	0.20833333	16	0	8.466898	6.0165076	4.6409359	2.9309037	1	211.64799	14	0	10	1	0	0	1	2	0	0	14	10.552042	6.8449349	6.6470656	3.9687619	0	0.59167278	4.8073549	64	2.5224826	1.2142718	-1.2142718	0.18294886	0.26826492	33.752377	43.304386	0	17.077532	12.949531	0	0	24.509808	24.509808	29.581947	0	0	27.133842	0.13689101	0.81113356	0.49715546	0.12805799	0.18886644	0.50284457	0.060808446	172.73586	105.87229	27.270733	40.220264	107.08382	12.949531	1.215	-1.215	1.215	-1.215	0.18271606	0.26831275	0.81113356	0.49715546	0.12805799	0.18886644	0.50284457	0.060808446	172.73586	105.87229	27.270733	40.220264	107.08382	12.949531	0.18271606	0.26831275	12.071428	5.7777777	3.5918367	9.728652	4.5722561	2.8028584	3.1772778	29.15193	13.92807	5.6261816	2	0	0	1	8	27.133842	0	0	5.6825762	142.55261	28.107601	0	2.0664999	0	28.957146	23.862217	19.183437	27.047791	0	0	70.572739	0	75.231407	5.5796199	47.724434	0	0	3.185575	20.767498	70.572739	30.129831	72.474655	46.169998	0.81033015	212.95612	261.18735	1.476	1.7280905	-114.45574	-583.75262	-56.976662	-9.10495	9.10495	-0.68326002	40.499054	6.0972557	-3.6290483	29.303902	0.000621189	-2.3053894	1.3855658	2.7545888	2.3913488	0.9571206	32.932949	3.2615731	-113.87292	-583.78369	-56.86137	-9.3256302	9.3256302	-0.54536998	0.62541074	1883.2184	2.9829314	2.135869	-104.29787	-569.6261	-60.57571	-8.8915396	8.8915396	-0.78846002	401.06006	223.01509	178.04498	344.22577	56.834297	270.96335	216.32465	44.970112	54.638683	0.55606407	0.44393593	0.85828984	0.14171019	0.67561781	0.53938216	220.22264	1.060643	0.022445317	2.4595945	1.933688	0.36849058	199.54688
0	O=C(OCCOc1ccc(cc1)C=CC(=O)c1ccccc1)c1ccc(OC)cc1	112.5	21	0.47619048	0.90909094	11	4.1432829	9.4489775	3379	41	18	52	70.609322	1.3578717	22	11	0.2037037	18	54	3	12	0.22222222	33	0	16.615709	14.574468	9.4703207	7.4641018	1	402.44598	30	0	25	0	0	0	0	5	0	0	32	21.183588	17.062267	14.652199	10.565646	0	0.37005648	6	146	1.1983012	2.2425613	-2.2425613	0.13104682	0.15514041	29.414736	140.65811	0	8.458519	0	14.708499	0	87.992867	98.03923	0	0	0	27.133842	7.5112681	0.88076448	0.53314352	0.083700605	0.1192355	0.46685648	0.035534892	364.56348	220.67722	34.645111	49.353611	193.23987	14.708499	2.2420001	-2.2409999	2.2420001	-2.2409999	0.13113292	0.15528782	0.88076448	0.53314352	0.083700605	0.1192355	0.46685648	0.035534892	364.56348	220.67722	34.645111	49.353611	193.23987	14.708499	0.13113292	0.15528782	24.638672	13.525283	8.4672003	17.421047	9.4396381	5.8551807	5.4816127	62.679447	31.714554	11.661332	2	0	0	0	21	27.133842	0	0	0	323.52841	47.595325	0	4.8270998	21.999775	13.433075	10.999887	41.852516	57.281158	35.383869	0	247.00458	17.643185	10.486856	11.502	58.724319	21.999775	0	20.043581	0	247.00458	72.92878	35.383869	61.830002	0.72089082	413.91708	558.26202	5.2857399	6.8529987	-221.31209	-1541.0295	-94.518639	-9.0060396	9.0060396	-0.55997998	102.79454	21.026302	-1.3233203	66.420204	0.02976417	-2.5414004	1.7913244	4.5805693	0.28602105	8.9463739	67.74353	6.4263515	-221.83856	-1528.2883	-93.577042	-8.9051199	8.9051199	-0.56555003	0.67801309	17374.859	6.5706272	6.2117815	-206.71228	-1517.5304	-91.329491	-9.1029797	9.1029797	-0.62557	748.15802	445.76602	302.392	661.97296	86.185043	999.40747	677.66046	143.37405	321.74701	0.59581804	0.40418199	0.88480371	0.11519632	1.335824	0.90577179	445.20621	0.99265981	0.008453744	6.4799042	2.0376942	0.59578985	405.42188
0	O(CC)c1ccc(N=C(Nc2ccc(OCC)cc2)CNc2ccc(OCC)cc2)cc1	112.5	17	0.47058824	0.8888889	9	3.8690922	9.7109547	3450	43	18	63	91.267342	1.4486879	31	15	0.23076923	18	65	1	16	0.24615385	46	0	18.928589	16.25663	10.968141	7.9389753	0	433.552	32	0	26	0	0	0	3	3	0	0	34	22.597801	18.35516	15.694534	10.428548	0	0.35236704	6.0874629	154	1.44998	2.4161122	-2.4161122	0.069134891	0.14277609	51.787575	175.42903	19.809576	8.6190128	0	0	0	203.30188	0	0	0	5.6825762	0.13689101	7.6481595	0.97149193	0.45885429	0.02850806	0.02850806	0.54114574	0	458.94708	216.7695	13.467627	13.467627	255.6452	0	2.4089999	-2.4159999	2.4089999	-2.4159999	0.069323368	0.14279801	0.97149193	0.45885429	0.02850806	0.02850806	0.54114574	0	458.94708	216.7695	13.467627	13.467627	255.6452	0	0.069323368	0.14279801	26.602076	15.089237	9.6523666	20.427286	11.481576	7.2974463	7.3292947	72.136581	42.277416	12.902291	1	0	0	2	19	5.6825762	0	0	11.365152	364.40222	64.176041	0	6.1368999	32.999664	38.349422	0	81.218353	0	16.78553	0	211.71822	0	123.97857	13.20404	0	49.785194	0	15.730285	44.291744	211.71822	83.546272	99.978043	64.110001	0.69008213	472.4147	628.26141	5.263	3.6370609	-231.37839	-1870.8575	-12.61345	-8.1426096	8.1426096	0.30333999	110.24957	33.356289	-5.5581641	63.577351	0.048342779	-1.6223738	1.2453274	6.328742	0.79098892	5.693511	69.135513	3.3568952	-231.96883	-1856.2687	-17.75828	-8.2638302	8.2638302	0.10878	0.69582891	13281.07	5.5347238	2.9154603	-213.54012	-1839.7695	-25.104019	-8.1569099	8.1569099	0.12977999	840.34381	572.63403	267.70981	822.21765	18.126169	1379.4753	646.78693	304.92419	732.68848	0.68142825	0.31857175	0.97843003	0.021569945	1.6415607	0.76966935	508.23608	0.96677214	0.043264374	5.0665703	3.3590133	1.0538511	448.45312
0	O=C(OC(=O)C(C)=CC=Cc1ccccc1)C(C)=CC=Cc1ccccc1	112.5	18	0.5	1	9	3.9345491	9.1680832	2412	34	12	49	62.219299	1.2697816	22	10	0.2	12	50	6	14	0.28	32	0	15.462349	14.237604	8.6258974	7.809401	1	358.43698	27	0	24	0	0	0	0	3	0	0	28	19.484917	16.777811	13.058551	11.087354	0	0.39086518	5.8073549	126	1.5454383	1.7969614	-1.7969614	0.16521852	0.14419058	30.009396	68.246178	0	0	0	29.416998	0	41.912434	196.07846	0	0	2.503756	27.133842	0	0.85060859	0.67702448	0.074974746	0.14939144	0.32297552	0.074416697	336.24646	267.62851	29.637598	59.054596	127.67257	29.416998	1.796	-1.799	1.796	-1.799	0.16536748	0.14396887	0.85060859	0.67702448	0.074974746	0.14939144	0.32297552	0.074416697	336.24646	267.62851	29.637598	59.054596	127.67257	29.416998	0.16536748	0.14396887	23.280613	13.265306	9.3599997	15.780857	8.8452835	6.1651201	5.1698575	59.315445	27.882553	10.985727	2	0	0	0	22	27.133842	0	0	0	320.58698	31.920755	0	5.3755999	0	15.490929	58.724319	0	6.37115	6.37115	0	247.00458	35.286369	66.652031	10.9565	58.724319	0	0	12.7423	0	247.00458	50.777298	66.652031	43.369999	0.68091333	395.30106	526.40619	6.1500001	5.5743961	-187.96054	-1333.8206	-13.43596	-9.1845303	9.1845303	-0.59099001	77.784081	10.210716	-0.84947616	56.390923	0.070090212	-4.5142069	1.1060854	4.3323617	0.36055133	5.6739058	57.240398	5.7418995	-188.34409	-1312.2629	-10.80166	-9.3839302	9.3839302	-0.34000999	0.68008816	9979.0352	5.276402	5.117744	-176.10338	-1313.4764	-13.62358	-9.2964201	9.2964201	-0.64100999	694.9469	382.06876	312.87814	622.58362	72.363281	686.1955	562.8678	69.19062	123.32772	0.5497812	0.45021877	0.89587224	0.10412778	0.98740709	0.80994356	424.97897	0.96329755	0.030724864	4.8982182	2.5755687	0.85858464	372.09375
0	O=C1OC(Cc2ccccc12)(C(=O)OC)C(=O)OC	112.8	8	0.5	1	4	2.7559884	8.248929	624	35	6	31	46.945045	1.5143563	12	6	0.1875	6	32	3	6	0.1875	23	0	10.465998	8.0165081	5.5298228	3.284457	1	264.233	19	0	13	0	0	0	0	6	0	0	20	14.043606	8.9222851	9.0468779	4.3223152	0	0.5023343	5.321928	98	2.2476184	1.9566042	-1.9566042	0.15596834	0.1614698	69.435936	42.653858	0	0	0	14.708499	29.416998	14.463444	36.764713	0	0	0	43.204517	5.0075121	0.63882047	0.38896167	0.18858203	0.36117953	0.61103833	0.1725975	163.31796	99.440186	48.212032	92.337532	156.2153	44.125496	1.9579999	-1.957	1.9579999	-1.957	0.1557712	0.16147164	0.63882047	0.38896167	0.18858203	0.36117953	0.61103833	0.1725975	163.31796	99.440186	48.212032	92.337532	156.2153	44.125496	0.1557712	0.16147164	15.39	6.1854935	2.7412255	11.532626	4.5545101	1.9908497	2.764498	35.693516	21.740484	6.5355854	3	0	0	0	10	40.700764	0	0	0	154.77641	51.636765	0	0.48427001	0	23.236393	80.724098	0	30.233366	89.636139	0	70.572739	0	0	6.23245	104.58631	0	0	6.37115	0	89.441139	23.236393	70.767738	78.900002	0.82187873	255.65549	321.49875	1.478	7.2650652	-162.68863	-1002.5508	-202.83296	-10.18958	10.18958	-0.73106003	57.035469	11.165331	3.8922956	38.289249	0.059222519	-3.0728183	0.5067035	3.1779413	0.5991044	3.8370214	34.396954	7.2783394	-163.23241	-993.84454	-200.64697	-10.0705	10.0705	-0.88006997	1.0121884	2258.812	2.9237924	6.9407234	-151.20221	-984.60785	-206.37971	-10.24834	10.24834	-0.79154998	467.10184	307.58105	159.52078	355.10483	111.99702	602.24371	312.18219	148.06027	290.06152	0.65848821	0.34151179	0.76023	0.23977003	1.2893199	0.6683386	266.90823	1.1184466	0.22906461	2.739229	1.5776051	1.3110141	236.25
0	N1CCCc2cc3CCCNc3cc12	113	7	0.42857143	0.75	4	2.5695729	7.3165565	279	21	6	30	38.187168	1.2729056	16	0	0	6	32	0	0	0	26	0	8.3973408	7.3973413	5.5689139	4.3618073	0	188.274	14	0	12	0	0	0	2	0	0	0	16	9.3804693	7.9662552	6.932653	5.1161566	0	0.64206427	5	76	1.6970105	0.83411843	-0.83411843	0.15306349	0.34505075	90.968384	8.5307722	17.238026	0	0	0	0	51.477238	12.254904	0	0	0	0.27378201	0	0.99848527	0.35412648	0.001514758	0.001514758	0.64587349	0	180.46931	64.00592	0.27378201	0.27378201	116.73718	0	0.833	-0.83399999	0.833	-0.83399999	0.15366146	0.34532374	0.99848527	0.35412648	0.001514758	0.001514758	0.64587349	0	180.46931	64.00592	0.27378201	0.27378201	116.73718	0	0.15366146	0.34532374	9.2421875	3.8677685	1.76	7.711412	3.178422	1.4295328	1.750723	33.988689	18.811312	5.7050204	0	0	0	2	10	0	0	0	11.365152	139.86707	13.399102	0	2.40274	0	36.0215	0	36.879158	6.37115	37.736813	0	35.286369	37.736813	5.513495	6.00634	0	0	0	6.37115	41.534996	110.75999	36.879158	0	24.059999	0.67186219	180.7431	280.22711	1.97	1.9921368	-94.161171	-581.99622	9.4082804	-7.9137001	7.9137001	0.76146001	43.183228	10.810612	-0.13534467	29.994514	0.04595587	-0.036349751	0.052837472	2.4547477	0.046502233	-0.17544007	30.12986	1.9894567	-94.372147	-578.57941	5.4191098	-8.2614202	8.2614202	0.31628999	0.14537348	1485.4458	2.8088803	2.0182629	-86.46106	-568.28076	4.3604398	-8.0348501	8.0348501	0.52346998	406.11069	335.26263	70.848061	401.66104	4.449636	279.27377	59.087284	264.41455	220.18648	0.82554495	0.17445506	0.9890433	0.010956707	0.68767893	0.14549552	221.70064	0.93168914	0.045453575	2.9523594	1.4714838	0.62943846	202.07812
0	Brc1ccc(c(N)c1)C(O)c1ccccc1	113	9	0.44444445	0.80000001	5	2.8709688	7.6989174	437	23	12	28	43.480671	1.5528811	12	4	0.13793103	12	29	0	4	0.13793103	17	0	10.184677	7.1961522	5.7549224	4.2260675	0	278.14899	16	1	13	0	0	0	1	1	0	0	17	11.543606	8.5436058	7.6815405	5.9494896	0	0.56510133	5.0874629	80	1.9107941	1.1758752	-1.1758752	0.17917787	0.32527	11.160298	38.388474	22.142954	0	10.324173	0	0	26.718348	117.15427	0	0	0	0	14.418659	0.89703667	0.65870392	0.060000952	0.10296335	0.34129608	0.042962398	215.56435	158.29128	14.418659	24.742832	82.0159	10.324173	1.176	-1.175	1.176	-1.175	0.17942177	0.32510638	0.89703667	0.65870392	0.060000952	0.10296335	0.34129608	0.042962398	215.56435	158.29128	14.418659	24.742832	82.0159	10.324173	0.17942177	0.32510638	12.456747	5.5576558	3.0297265	10.647883	4.6973209	2.5390928	3.1260328	35.833515	13.748484	6.8948789	1	0	0	2	13	0	0	0	17.742489	185.22061	6.6995511	13.566921	3.2818	58.282413	0	0	0	6.37115	0	0	144.20058	6.4686494	48.710842	6.9893198	0	25.385227	0	12.839799	5.811852	174.04266	0	45.954094	46.25	0.86798382	240.30717	320.45413	3.454	2.6985164	-117.51501	-676.90302	7.0546198	-8.5548601	8.5548601	0.06205	57.478539	5.9163442	-0.24839942	37.555698	0.005227016	-0.10307721	0.091134429	4.3231835	2.6644173	9.5869522	37.804096	1.9198294	-117.42918	-672.25311	13.84381	-8.9015999	8.9015999	-0.16058999	0.44379649	3299.5962	3.444226	2.8460898	-109.87813	-665.19287	13.78136	-8.5677996	8.5677996	-0.06684	448.99808	224.01849	224.9796	409.13068	39.867424	263.44574	264.35104	0.96111536	0.90529203	0.49892971	0.50107026	0.91120803	0.088791966	0.58674133	0.58875757	259.0903	1.1773503	0.19184941	2.6460321	1.4923667	1.1589783	236.25
0	O=C(Nc1ccc(cc1)CCCCCCCC)c1ccc(C)cc1	113	18	0.5	1	9	3.869482	8.8021908	1769	30	12	53	64.590843	1.218695	29	12	0.22222222	12	54	1	12	0.22222222	41	0	14.976798	14.068549	9.1575184	8.4533949	0	323.47998	24	0	22	0	0	0	1	1	0	0	25	17.20046	15.493353	11.685872	10.292025	0	0.42571631	5.643856	112	1.527089	1.540761	-1.540761	0.16635954	0.20908083	94.215813	34.123089	0	8.6190128	0	12.949531	0	87.378456	113.4824	0	0	0	13.566921	0.13689101	0.92687136	0.58869982	0.037599068	0.073128618	0.41130018	0.035529554	337.81876	214.56467	13.703812	26.653343	149.90744	12.949531	1.545	-1.54	1.545	-1.54	0.16569579	0.2090909	0.92687136	0.58869982	0.037599068	0.073128618	0.41130018	0.035529554	337.81876	214.56467	13.703812	26.653343	149.90744	12.949531	0.16569579	0.2090909	20.313601	11.583767	7.8425927	15.830972	8.9227867	5.9904008	5.8856826	59.958996	33.321003	10.283838	1	0	0	1	20	13.566921	0	0	5.6825762	302.56995	19.649082	0	6.15029	0	23.269535	0	0	33.418941	18.868406	0	141.14548	113.21043	69.408775	10.26542	23.862217	0	0	9.5567245	20.767498	273.2243	5.2587838	66.652031	29.1	0.63979232	364.47211	505.60153	6.5819998	3.3959441	-162.38602	-1154.3121	-40.066959	-8.5300598	8.5300598	-0.39499	51.206169	8.8633814	-1.2618016	49.831211	0.004733532	-0.52278686	1.2525963	4.9965758	2.8530188	-13.742332	51.093014	3.2957404	-162.79007	-1145.9061	-29.42301	-9.0190201	9.0190201	-0.29056001	0.47043821	12264.142	6.1573648	3.2841742	-152.24323	-1137.0642	-38.02916	-8.5115805	8.5115805	-0.50081003	692.67969	467.82272	224.85699	656.93524	35.744495	722.78613	346.27975	242.96573	376.50635	0.675381	0.324619	0.9483968	0.051603209	1.0434637	0.49991325	409.6347	0.87530524	0.006861084	6.6023374	1.396984	0.54688257	369.5625
0	S=C(N1CCCCC1)c1ccc2OCOc2c1	113	9	0.44444445	0.80000001	5	2.9572878	7.864327	519	24	6	32	51.290924	1.6028414	15	2	0.05882353	6	34	1	2	0.05882353	27	0	10.463146	7.9746914	6.4420671	3.9880338	0	249.334	17	0	13	0	0	0	1	2	0	1	19	11.664926	8.6733618	8.3433371	4.7996597	0	0.56150466	5.2479277	90	1.5684507	1.1974905	-1.1974905	0.13363867	0.26309294	69.038513	21.326929	48.301552	21.201273	0	0	0	52.796585	20.956217	0	0	0	0	5.0075121	0.97901547	0.33005399	0.020984545	0.020984545	0.66994601	0	233.62106	78.760315	5.0075121	5.0075121	159.86826	0	1.199	-1.197	1.199	-1.197	0.13344453	0.2631579	0.97901547	0.33005399	0.020984545	0.020984545	0.66994601	0	233.62106	78.760315	5.0075121	5.0075121	159.86826	0	0.13344453	0.2631579	12.055402	5.3254437	2.5599999	10.856484	4.7624998	2.2767205	3.0414121	38.485893	23.350105	6.9649286	1	0	0	0	10	31.384512	0	0	0	165.96698	30.600164	0	2.3487	21.999775	3.8376627	0	59.86327	3.185575	0	0	52.929554	56.605217	55.678886	6.9689999	0	25.12409	0	13.672431	0	109.53477	60.576618	45.192028	53.790001	0.765154	238.62859	325.86118	2.3410001	5.1947432	-126.26945	-787.96014	-18.21394	-8.2895603	8.2895603	-0.33759999	50.207413	8.0884752	0.29388142	33.119137	0.010691602	-1.4105155	0.98247486	4.0953665	0.057677601	3.911267	32.825256	4.0784745	-128.09372	-786.4494	-30.702591	-8.8059196	8.8059196	-0.45429	0.26655415	2646.5403	3.2579808	5.9206562	-117.32684	-770.42877	-14.24989	-8.4896002	8.4896002	-0.75630999	458.88232	365.86038	93.02195	427.31775	31.564554	438.6666	111.34727	272.83841	327.31931	0.79728585	0.20271417	0.93121427	0.068785727	0.95594573	0.24264887	264.52472	1.0497583	0.11695472	3.1899846	1.2542983	1.0909314	237.51562
0	Clc1[nH0]c(Cl)c(C#N)c(C)c1	113	6	0.5	1	3	2.2301922	6.6278219	146	15	6	15	26.951874	1.7967917	4	2	0.13333334	6	15	0	2	0.13333334	8	1	7.2395644	4.0773501	3.6320641	1.8273503	0	187.02899	11	0	7	2	0	0	2	0	0	0	11	8.4307213	4.7236147	5.1470656	2.4687619	0	0.68403846	4.4594316	52	2.5669193	0.62200743	-0.62200743	0.23860073	0.35772645	12.796158	6.4739256	38.321022	0	0	0	0	33.211121	59.163895	0	17.742489	5.6825762	0	0	0.96722686	0.66785449	0.032773156	0.032773156	0.33214551	0	167.7086	115.80008	5.6825762	5.6825762	57.591106	0	0.62099999	-0.62300003	0.62099999	-0.62300003	0.23832528	0.35794541	0.96722686	0.66785449	0.032773156	0.032773156	0.33214551	0	167.7086	115.80008	5.6825762	5.6825762	57.591106	0	0.23832528	0.35794541	9.090909	3.5999999	1.9753087	8.1023035	3.168144	1.7188138	2.3335695	21.547173	7.1928282	4.5521479	2	0	0	0	7	23.425066	0	0	0	129.09743	18.021517	0	2.621104	0	16.78553	0	47.661102	6.37115	0	0	23.786743	0	111.62331	4.4389	0	47.844887	0	22.972897	6.1435585	17.643185	0	111.62331	36.68	0.92788184	173.39119	201.56552	2.6589999	3.4737248	-91.568565	-378.96924	48.580021	-10.16472	10.16472	-1.21491	21.188	1.4122797	0.204768	17.941139	0.0000259	-1.2789978	0.44774786	1.4710112	0.80951309	-0.084204972	17.736372	3.6441505	-89.932556	-375.55371	42.023178	-10.41919	10.41919	-1.52713	0.535891	1232.9257	2.5675209	3.2834656	-80.125809	-364.47568	46.003571	-9.8217001	9.8217001	-1.23496	347.00726	108.62688	238.38039	334.9407	12.066558	67.457298	148.51097	129.75349	81.05368	0.31303921	0.68696076	0.96522677	0.034773216	0.19439736	0.42797655	179.84282	1.2079781	0.032831475	1.7965816	1.6528046	0.32553086	154.82812
0	O=C(N)C=1CCCCC=1CCc1ccccc1	113	9	0.44444445	0.80000001	5	3.0377553	7.8614016	558	22	6	36	46.803318	1.3000922	19	5	0.13513513	6	37	2	5	0.13513513	29	0	10.11499	9.1293917	6.3176966	5.8248973	0	229.323	17	0	15	0	0	0	1	1	0	0	18	12.087576	10.087576	8.2708569	7.1161566	0	0.54234898	5.1699252	82	1.7586894	1.2464627	-1.2464627	0.19692831	0.29372638	53.393173	21.326929	0	17.238026	12.949531	0	0	54.41642	63.483059	0	0	0	13.566921	6.6511192	0.86352205	0.56832594	0.08319319	0.13647792	0.43167403	0.053284731	209.8576	138.11752	20.21804	33.167572	104.90766	12.949531	1.247	-1.249	1.247	-1.249	0.19647153	0.29303443	0.86352205	0.56832594	0.08319319	0.13647792	0.43167403	0.053284731	209.8576	138.11752	20.21804	33.167572	104.90766	12.949531	0.19647153	0.29303443	13.432098	6.8052931	4	10.387588	5.1710615	2.9969902	3.1596973	40.971066	21.068933	7.0760779	1	0	0	1	14	13.566921	0	0	17.742489	180.51906	12.949531	0	2.97507	32.897186	5.2587838	23.862217	0	3.185575	25.239555	0	88.215919	94.342026	0	6.9451399	23.862217	0	0	9.5567245	32.897186	201.42636	5.2587838	0	43.09	0.66511893	243.02518	344.78494	2.3429999	3.7108648	-117.52942	-765.56171	-33.61401	-9.4317799	9.4317799	0.31641001	29.491579	4.2516632	-1.674094	26.994579	0.064210005	-4.697845	0.15060222	3.1362159	0.24200247	-5.1056919	28.668673	3.3946311	-117.80816	-758.88959	-22.261271	-9.3917503	9.3917503	0.065030001	0.49419183	2655.3694	3.4028175	3.5992234	-109.56239	-753.18176	-27.8983	-9.5932703	9.5932703	0.16407999	472.64661	309.40491	163.24171	428.68655	43.96006	385.82791	203.88892	146.16318	181.939	0.65462202	0.34537795	0.90699172	0.093008302	0.81631368	0.43137705	279.42123	0.92761165	0.058054008	3.2032158	1.6316366	0.77179563	247.21875
0	O=C1Nc2c(C)cccc2C(O)=C1C=C1C(=O)N(N=C1c1ccccc1)c1ccccc1	113	13	0.46153846	0.85714287	7	3.477284	9.7438612	2763	57	18	51	76.861862	1.5070953	19	5	0.090909094	18	55	5	6	0.10909091	32	0	17.241041	14.582904	10.14541	8.1427345	0	421.45599	32	0	26	0	0	0	3	3	0	0	36	22.241911	17.250347	15.541714	11.510003	0	0.36708876	6.1699252	176	1.3414282	2.3767452	-2.3767452	0.11829635	0.15080042	17.213238	85.990105	6.6995511	8.6190128	10.324173	25.899061	0	57.720928	134.80394	0	9.4210396	0	27.133842	7.9044313	0.81808484	0.6049692	0.089445114	0.18191518	0.39503077	0.092470057	320.4678	236.98419	35.038273	71.261505	154.74515	36.223236	2.3770001	-2.375	2.3770001	-2.375	0.11821624	0.15073684	0.81808484	0.6049692	0.089445114	0.18191518	0.39503077	0.092470057	320.4678	236.98419	35.038273	71.261505	154.74515	36.223236	0.11821624	0.15073684	23.728395	10.318048	4.7662525	15.871352	6.8039894	3.1115227	3.3746409	64.135071	25.326933	12.134994	4	0	0	2	20	36.554882	0	0	5.6825762	261.77008	54.456234	13.566921	4.59372	3.0017917	31.285065	47.724434	25.385227	9.5567245	23.034157	0	252.24802	0	38.839512	12.43475	47.724434	16.663008	28.387018	15.927875	28.767673	247.00458	13.274315	33.326015	82	0.74152309	391.72934	568.3653	5.059	4.1312261	-224.13286	-1812.6392	61.587818	-8.5396004	8.5396004	-1.2970901	126.40084	31.146404	-4.9968414	70.856644	0.15165889	-5.5022187	0.91756797	6.575932	9.9881344	16.752634	75.853485	5.8953171	-224.52827	-1795.4775	19.097281	-8.5892096	8.5892096	-1.19094	0.14950962	8497.6602	4.4902816	3.4193013	-205.46722	-1780.3162	25.0326	-8.7451897	8.7451897	-1.45138	688.04407	385.38895	302.65512	608.25751	79.786575	916.06958	718.80585	82.733849	197.26367	0.56012249	0.43987751	0.88403857	0.11596143	1.3314111	1.0447091	420.3233	1.0605167	0.049648046	4.1099625	2.8688326	0.9157753	397.40625
0	Clc1ccc(cc1)C=1Sc2[nH0][nH0]c([nH0]2N=1)c1ccc(OCC)cc1	113	15	0.46666667	0.875	8	3.5411766	8.8386154	1453	36	17	37	67.157188	1.8150592	13	5	0.125	17	40	1	5	0.125	22	0	14.38165	9.8259087	8.6523657	4.8498411	0	356.83701	24	0	17	1	0	0	4	1	0	1	27	16.518297	11.405413	11.741515	6.6397595	0	0.44886449	5.7548876	130	1.3069896	1.4287194	-1.4287194	0.15297598	0.24144967	21.732985	66.063675	8.6756124	11.190562	13.166624	0	0	112.03772	54.091755	18.842079	9.4210396	0	0	2.503756	0.95067954	0.61970526	0.007880242	0.049320452	0.38029474	0.041440211	302.05542	196.89635	2.503756	15.670381	120.82945	13.166624	1.426	-1.4299999	1.426	-1.4299999	0.15357643	0.24125874	0.95067954	0.61970526	0.007880242	0.049320452	0.38029474	0.041440211	302.05542	196.89635	2.503756	15.670381	120.82945	13.166624	0.15357643	0.24125874	17.415638	7.7091413	3.7588758	13.640692	5.9695196	2.8867803	3.3928492	48.870308	22.127691	9.6893368	3	0	0	0	15	28.263119	0	0	0	236.21426	43.995075	0	4.1111002	10.999887	36.224491	0	20.926258	3.185575	17.356087	0	150.15958	0	109.93763	9.6211996	0	62.76548	0.69307917	8.4290028	9.014102	141.14548	22.048164	104.6942	52.299999	0.82633239	317.7258	431.83228	4.9809999	3.2465961	-176.37009	-1155.1599	141.81302	-8.5541496	8.5541496	-1.39579	66.215317	21.53121	0.13855733	41.557362	0.00178276	-0.48675567	0.74295944	5.0232773	0.24499679	-2.6412716	41.418804	3.1201403	-177.30672	-1150.0398	78.91819	-8.7734699	8.7734699	-1.49784	0.21635319	7880.5415	4.6994076	4.2007747	-158.53014	-1124.2932	119.31501	-8.7946596	8.7946596	-1.74027	604.07745	280.38434	323.69312	582.80725	21.27017	399.82803	462.88116	43.308792	63.053112	0.46415293	0.53584707	0.96478897	0.035211001	0.6618821	0.76626128	346.67621	1.1013488	0.004593257	4.6031222	1.9335377	0.31197006	324
0	S1c2[nH0][nH0]c([nH0]2N=C1C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1	113	15	0.46666667	0.875	8	3.6465092	8.9508381	1699	36	17	36	64.967041	1.8046401	11	4	0.1025641	17	39	3	5	0.12820514	19	0	13.628162	9.350853	8.2242689	4.8927345	0	349.37399	25	0	17	0	0	0	5	2	0	1	28	17.225405	11.242276	12.20351	7.0993195	0	0.43513325	5.8073549	134	1.2438006	1.6177205	-1.6177205	0.16762066	0.1596874	26.718348	50.947281	8.6756124	11.190562	13.166624	6.6995511	0	58.733868	73.529427	18.842079	9.4210396	0	33.931049	0	0.82749307	0.62355	0.10880377	0.17250693	0.37645	0.063703157	258.05823	194.45746	33.931049	53.797222	117.39798	19.866175	1.618	-1.618	1.618	-1.618	0.16749074	0.15945612	0.82749307	0.62355	0.10880377	0.17250693	0.37645	0.063703157	258.05823	194.45746	33.931049	53.797222	117.39798	19.866175	0.16749074	0.15945612	18.367348	8.3471403	4.2958579	12.585106	5.6210914	2.8553741	2.8296814	47.258724	18.861277	9.4838181	3	0	0	0	15	28.263119	0	0	0	202.09917	73.663399	0	3.6059999	0	43.310108	0	50.935009	3.185575	17.356087	0	181.94534	17.643185	34.976288	9.6279402	7.0856161	51.765594	51.628086	3.185575	8.2702427	176.43184	18.765091	32.21954	88.889999	0.82552314	311.85544	423.21527	4.671	8.9211054	-181.67126	-1173.9047	210.40732	-9.2123604	9.2123604	-1.79995	70.455902	19.639105	-1.0098346	42.986237	0.017126083	-6.02739	0.53540003	5.1062522	0.40597728	2.1717813	43.996071	8.2921391	-183.45007	-1170.3264	160.59972	-9.5972004	9.5972004	-1.8039401	1.1511763	8125.9873	4.8227282	8.7636375	-163.08136	-1140.9252	173.91174	-9.58043	9.58043	-2.0787101	582.88214	265.55603	317.32611	482.98456	99.897568	429.66968	513.43365	51.770058	83.763954	0.45559132	0.54440868	0.82861447	0.17138554	0.73714674	0.88085324	335.13907	1.1360024	0.013653857	4.7472572	1.8334167	0.55471563	307.54688
0	O=C(Nc1ccccc1C=Cc1ccccc1)C	113	10	0.5	1	5	3.1486831	8.0286398	666	22	12	33	43.861649	1.3291408	15	5	0.14705883	12	34	2	6	0.17647059	20	0	10.259101	9.350853	5.8528419	5.1487174	0	237.302	18	0	16	0	0	0	1	1	0	0	19	12.794683	11.087576	8.7540197	7.3601732	0	0.52150291	5.2479277	86	1.7483493	1.2362489	-1.2362489	0.1796957	0.26357657	38.243385	46.919247	0	8.6190128	12.949531	0	0	16.671984	122.54904	0	0	0	13.566921	0.13689101	0.89735132	0.58895165	0.052776795	0.10264867	0.41104835	0.049871869	233.00267	152.92484	13.703812	26.653343	106.73118	12.949531	1.235	-1.238	1.235	-1.238	0.17975709	0.26332796	0.89735132	0.58895165	0.052776795	0.10264867	0.41104835	0.049871869	233.00267	152.92484	13.703812	26.653343	106.73118	12.949531	0.17975709	0.26332796	14.409972	7.5555553	4.8979592	9.7397804	4.9769053	3.1650367	2.6929979	40.063896	18.016106	7.4689522	1	0	0	1	14	13.566921	0	0	5.6825762	207.71896	19.649082	0	3.8153999	0	23.269535	23.862217	0	6.37115	0	0	158.78867	35.286369	36.082764	7.6115699	23.862217	0	0	6.37115	20.767498	158.78867	40.545151	33.326015	29.1	0.67200607	259.65601	353.12479	3.799	3.5061131	-120.60982	-745.91785	29.738729	-8.7068596	8.7068596	-0.1295	55.038719	4.2268596	-2.7666776	36.757767	0.020111186	-1.377969	0.67280203	3.5085182	0.3210257	9.852664	39.524445	3.0886881	-120.80038	-741.85138	28.7658	-8.6902504	8.6902504	-0.1173	0.49790919	3105.6238	3.6176267	3.3699141	-111.95456	-730.51282	21.52042	-8.6744099	8.6744099	-0.24879	494.81641	297.88934	196.92708	454.95679	39.859623	367.89334	243.79572	100.96228	124.09763	0.60201991	0.39798006	0.91944563	0.080554366	0.74349463	0.49269933	283.87268	0.94695896	0.024736943	3.2514851	2.1346841	0.51139301	250.59375
0	[P+]([O-])(OCCCCN1C(=O)c2ccccc2C1=O)(C)CCCCN1C(=O)c2ccccc2C1=O	113.5	19	0.47368422	0.89999998	10	4.0986214	9.8260183	4442	55	12	61	99.786835	1.6358497	27	12	0.1875	12	64	4	12	0.1875	48	0	19.961214	15.275657	13.672524	7.6547008	0	482.47299	34	0	25	0	0	0	2	6	1	0	37	24.294317	16.93251	16.299332	9.6329927	0	0.34317648	6.2094536	180	1.0871291	2.9493904	-2.9493904	0.08880493	0.14013197	106.36825	74.506004	8.6209278	0	0	51.798122	0	98.776161	49.019615	0	0	0	54.267685	20.395109	0.72730911	0.47969308	0.16099729	0.27269089	0.52030689	0.11169362	337.29095	222.45857	74.662788	126.46091	241.2933	51.798122	2.951	-2.9519999	2.951	-2.9519999	0.088783465	0.13990515	0.72730911	0.47969308	0.16099729	0.27269089	0.52030689	0.11169362	337.29095	222.45857	74.662788	126.46091	241.2933	51.798122	0.088783465	0.13990515	27.046019	12.029903	6.2971635	22.001898	9.7217503	5.0653062	6.2910867	72.645409	47.66259	13.091598	6	0	0	0	21	74.662788	0	0	0	309.45154	60.419052	0	2.9935	22.433765	27.283762	6.9216304	73.844658	108.19116	30.496851	0	141.14548	75.473625	12.904102	12.5749	124.80426	6.2486277	0	12.7423	0	216.61909	94.879791	43.400951	101.06	0.77647775	463.75186	621.36096	2.641	3.442081	-261.81775	-2013.4866	-205.09335	-10.23666	10.23666	-1.15971	49.958477	36.566704	-10.382309	27.722294	0.033243917	-9.1403999	-2.8513925	3.919663	0.67811567	-15.432035	38.104603	3.6987622	-263.73398	-1990.8745	-178.54849	-9.8421097	9.8421097	-1.17064	1.2014469	22850.881	6.8820047	2.8479404	-242.29924	-1970.4677	-225.19221	-9.9285803	9.9285803	-1.17852	812.88336	504.99756	307.88577	628.7594	184.12392	1490.2478	908.87885	197.11177	581.36896	0.62124234	0.37875766	0.77349281	0.22650719	1.8332862	1.1180925	500.37347	1.0829921	0.029587664	6.663559	1.3883489	1.1462032	445.5
0	[nH0]1c2[nH0]([nH0]c(c2c(C)cc1C)c1ccccc1)c1ccccc1	113.5	10	0.5	1	5	3.0525784	8.7905092	1086	38	21	40	52.196808	1.3049202	17	4	0.093023255	22	43	0	4	0.093023255	21	0	13.192493	11.850853	7.7167516	6.3987174	0	299.37698	23	0	20	0	0	0	3	0	0	0	26	15.811191	13.819627	11.237184	8.9375238	0	0.46357921	5.7004399	126	1.5562918	1.2862821	-1.2862821	0.12775922	0.18069002	36.708946	53.618797	6.6995511	11.190562	0	0	0	76.468605	98.03923	0	9.4210396	5.6825762	0	0	0.98092002	0.63664472	0.019079976	0.019079976	0.36335531	0	292.14673	189.61145	5.6825762	5.6825762	108.21786	0	1.288	-1.285	1.288	-1.285	0.12732919	0.18054475	0.98092002	0.63664472	0.019079976	0.019079976	0.36335531	0	292.14673	189.61145	5.6825762	5.6825762	108.21786	0	0.12732919	0.18054475	16.467455	7.0869246	3.2544379	10.931151	4.6080651	2.0830052	2.1900632	49.83548	21.88452	9.3242207	2	0	0	0	16	15.103616	0	0	0	239.33595	31.289217	0	4.70434	0	35.225109	0	0	5.9423227	0	0	207.06238	0	66.652031	9.3774996	0	35.225109	0	5.9423227	12.987344	194.07503	0	66.652031	30.709999	0.68715459	297.82932	435.67633	4.6575298	2.2150404	-147.96204	-1084.4707	149.90448	-8.4930696	8.4930696	-0.49482	69.087547	5.0813999	-0.14912982	51.674015	0.008281059	-1.3715268	0.9869101	5.3002505	0.13068044	6.0366902	51.823143	1.9278058	-148.16449	-1080.78	107.71299	-8.5379601	8.5379601	-0.64047998	0.49116448	3963.6562	3.6386373	1.905883	-135.13031	-1061.3051	111.05269	-8.4900703	8.4900703	-0.70476002	555.50977	324.80341	230.70639	551.29608	4.2137246	418.34677	296.4577	94.097	121.88906	0.58469427	0.41530573	0.99241465	0.00758533	0.75308621	0.53366786	329.22141	0.95509332	0.050730817	3.2755678	2.5330369	0.73777258	313.45312
0	O=C1C(CCC(=O)Nc2ccc(C)cc2)C2CCC1(C)C2(C)C	113.5	12	0.5	1	6	3.4130919	8.718008	1285	39	6	50	65.372284	1.3074456	27	9	0.17307693	6	52	2	9	0.17307693	44	0	14.609025	13.292529	8.6639023	7.7556543	0	313.44098	23	0	20	0	0	0	1	2	0	0	25	16.828062	14.120955	10.753856	8.7826586	0	0.45137304	5.643856	128	1.4934716	1.5128807	-1.5128807	0.14888939	0.21557443	109.23936	17.061544	8.458519	8.6190128	12.949531	0	0	69.361427	82.96138	0	0	0	27.133842	0.13689101	0.88026887	0.53462946	0.081181861	0.11973114	0.46537051	0.038549278	295.70123	179.59354	27.270733	40.220264	156.32796	12.949531	1.517	-1.513	1.517	-1.513	0.14831905	0.21546596	0.88026887	0.53462946	0.081181861	0.11973114	0.46537051	0.038549278	295.70123	179.59354	27.270733	40.220264	156.32796	12.949531	0.14831905	0.21546596	17.811199	6.3786983	3.0178328	14.707979	5.2186413	2.4516613	3.3372028	55.90741	32.09259	9.2336845	2	0	0	1	17	27.133842	0	0	5.6825762	250.72737	28.107601	0	4.3551202	0	28.957146	47.724434	0	12.007167	0	0	70.572739	75.473625	136.06081	9.2151699	47.724434	0	8.8215923	3.185575	20.767498	146.04636	10.946395	133.30406	46.169998	0.67883891	335.92151	461.73105	3.3659999	2.6392388	-163.95186	-1276.6929	-67.507629	-8.6636896	8.6636896	0.11393	321.87637	196.69992	-3.1457417	73.646118	0.19704893	-3.2012386	-0.59061426	42.237667	0.3185356	9.7318411	76.782738	5.7361698	-164.22577	-1250.8781	44.179729	-6.7941098	6.7941098	-2.9857299	0.58349162	4978.6592	3.9854586	2.5501769	-153.35097	-1249.6809	-74.141769	-8.6249304	8.6249304	0.00989	571.72772	371.19965	200.52809	501.06985	70.657867	563.10986	303.39899	170.67155	259.71088	0.64925945	0.35074052	0.8764134	0.12358657	0.98492664	0.5306704	350.71097	0.95130759	0.08187709	3.9233356	1.6329376	1.12263	329.48438
0	O=C(OC1CCC2(C)C(CCC3C4CCC(=CCC)C4(C)CCC32)C1)C	113.5	14	0.5	1	7	3.4136951	9.0929394	1599	51	0	64	72.539658	1.1334321	38	7	0.10447761	0	67	2	8	0.11940298	65	0	17.351665	16.53517	11.249071	10.605121	1	358.56598	26	0	24	0	0	0	0	2	0	0	29	18.526733	16.819626	12.381013	10.987165	0	0.42228913	5.8579812	148	1.5010803	1.4647938	-1.4647938	0.17701869	0.21305043	172.30157	13.4357	0	0	0	14.708499	0	87.01313	70.706474	0	0	0	13.566921	2.503756	0.91775465	0.46438679	0.042942621	0.08224535	0.53561318	0.039302733	343.45688	173.79028	16.070677	30.779177	200.44577	14.708499	1.4630001	-1.4630001	1.4630001	-1.4630001	0.1770335	0.21326043	0.91775465	0.46438679	0.042942621	0.08224535	0.53561318	0.039302733	343.45688	173.79028	16.070677	30.779177	200.44577	14.708499	0.1770335	0.21326043	19.322235	7.1111112	3.1356213	18.06856	6.6311889	2.9181752	4.6083088	69.182137	44.415867	10.626472	1	0	0	0	23	13.566921	0	0	0	311.02844	17.212255	0	6.2972002	0	7.7454643	41.330753	0	17.643185	3.185575	0	17.643185	188.68405	133.30406	10.5655	34.862103	0	17.643185	9.6542244	0	206.32724	7.7454643	133.30406	26.299999	0.65128624	374.23605	550.55054	5.8200002	1.7195446	-183.86211	-1662.2723	-144.37625	-9.3604698	9.3604698	1.19006	71.70607	16.966547	-3.7389176	42.031052	0.000670918	-1.108873	0.23045248	9.3764591	0.075643323	3.1008849	45.76997	1.788955	-184.42627	-1637.9211	-90.468941	-9.6283197	9.6283197	0.82941997	0.2082102	7098.1519	4.4492631	1.8018649	-174.30843	-1640.8873	-133.76791	-9.5298405	9.5298405	1.06475	637.75122	510.9296	126.82164	598.74158	39.009659	747.48999	185.54005	384.10797	561.94995	0.80114245	0.19885753	0.93883246	0.061167516	1.1720715	0.29092857	417.57953	0.90035403	0.085428648	4.2796693	1.441483	1.2508695	398.25
0	N=1NC=C(C=1)c1ccccc1C=C	113.5	6	0.5	1	3	2.4774699	7.1088977	237	16	6	23	30.768896	1.3377781	10	2	0.083333336	6	24	3	3	0.125	15	0	7.1957722	6.2485585	4.1221046	3.351624	0	170.215	13	0	11	0	0	0	2	0	0	0	14	9.0960121	7.6817985	6.4150147	4.9150147	0	0.64772749	4.8073549	64	1.9547362	0.80742335	-0.80742335	0.1909609	0.25230187	18.954454	55.134388	0	8.6190128	0	0	0	4.4170794	83.57579	0	3.8753545	9.4210396	0	0	0.94879788	0.55049372	0.051202103	0.051202103	0.44950625	0	174.57608	101.28926	9.4210396	9.4210396	82.707855	0	0.80599999	-0.80699998	0.80599999	-0.80699998	0.191067	0.2527881	0.94879788	0.55049372	0.051202103	0.051202103	0.44950625	0	174.57608	101.28926	9.4210396	9.4210396	82.707855	0	0.191067	0.2527881	9.5510206	4.4814816	2.0833333	5.9961839	2.689887	1.2029645	1.2406967	28.22793	11.59207	5.3090229	1	0	0	1	11	9.4210396	0	0	9.4210396	155.67555	0	0	2.2595	17.888229	0	17.214357	0	6.37115	16.663008	0	90.972672	17.643185	32.100792	5.61377	0	16.663008	17.888229	6.37115	3.185575	87.787094	17.643185	49.315151	24.389999	0.68019795	183.99712	250.24333	4.7709999	6.9238997	-84.188995	-448.72046	151.18587	-9.9511499	8.9016104	-5.8563299	138.87296	52.66959	0.090763487	19.204298	0.023902014	-6.822751	1.3777472	37.100983	59.811203	28.496439	19.113535	6.7203341	-84.305313	-445.97644	122.50574	-9.8189898	9.3581104	-5.9734402	0.55848712	1151.2708	2.6084323	6.2161698	-76.414764	-435.5062	135.92326	-10.0259	9.37187	-6.10671	370.82758	207.8394	162.98817	370.82758	0	164.40097	128.76067	44.851231	35.640312	0.56047451	0.43952549	1	0	0.44333532	0.34722513	200.56212	0.94595104	0.0775121	2.1193795	1.8784559	0.5900563	178.875
0	Clc1ccc(c(Cl)c1)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]	113.5	11	0.45454547	0.83333331	6	3.148596	8.7850056	1134	39	12	34	62.706989	1.8443232	11	7	0.2	12	35	2	7	0.2	21	0	13.642993	8.8867512	7.0442519	3.8927345	0	356.16098	23	0	15	2	0	0	1	5	0	0	24	17.145901	10.154336	10.883448	5.432653	0	0.43892586	5.5849624	116	2.1401756	1.7865716	-1.7865716	0.15924363	0.19328393	68.978508	55.467026	19.125578	0	8.458519	6.6995511	0	49.019615	59.163895	0	0	0	47.497971	5.0075121	0.78816622	0.50306779	0.16437851	0.21183376	0.49693221	0.047455255	251.75462	160.689	52.505482	67.663551	158.72919	15.158071	1.788	-1.785	1.788	-1.785	0.15939598	0.19327731	0.78816622	0.50306779	0.16437851	0.21183376	0.49693221	0.047455255	251.75462	160.689	52.505482	67.663551	158.72919	15.158071	0.15939598	0.19327731	19.326389	8.3927336	4.3456788	16.169882	6.9616194	3.5811422	4.8942852	43.204723	18.911278	8.5878229	1	0	0	0	14	13.566921	0	0	0	227.00783	71.013672	0	4.2024002	21.999775	12.773228	0	50.935009	30.233366	70.767738	0	95.217133	0	91.540894	8.6774902	30.947832	21.999775	50.935009	16.858006	9.7579603	88.215919	5.6876111	149.06502	81.349998	0.90065449	319.41818	395.44687	4.3087401	6.9935632	-200.49036	-1260.1155	-50.572048	-9.9812002	9.9812002	-1.30484	89.883331	11.284771	-4.1318727	40.536022	0.19542643	-6.1775908	1.7891642	3.0597711	0.44534254	33.018181	44.667896	6.4428902	-199.26639	-1246.2917	-51.77153	-10.20666	10.20666	-1.49282	1.305135	5076.8623	3.7755003	6.6582489	-182.3992	-1232.6417	-67.560043	-9.6924295	9.6924295	-1.33042	546.17169	262.75623	283.41544	433.69418	112.4775	469.80817	505.89655	20.659199	36.088402	0.48108727	0.51891273	0.79406202	0.205938	0.86018401	0.92625922	330.21381	1.2182301	0.17953451	3.1516004	1.7259868	1.3353807	292.35938
0	O=C(OCC1OC(C#N)=CC(OC(=O)C)C1OC(=O)C)C	113.5	9	0.44444445	0.80000001	5	3.0287821	8.5321922	922	28	0	36	59.756741	1.6599095	15	11	0.30555555	0	36	4	11	0.30555555	31	1	11.82146	8.5165081	6.095181	3.4469235	1	297.263	21	0	13	0	0	0	1	7	0	0	21	15.991199	9.1627722	9.8286066	4.0317106	0	0.45371634	5.3923173	98	2.8072562	2.2470491	-2.2470491	0.11555874	0.14523686	94.631508	40.54361	35.014294	8.458519	0	44.125496	0	12.254904	0	0	17.742489	0	40.700764	10.015024	0.68749434	0.26595303	0.16711046	0.31250566	0.734047	0.1453952	208.64532	80.713181	50.715786	94.841286	222.77342	44.125496	2.244	-2.2460001	2.244	-2.2460001	0.11586453	0.14514692	0.68749434	0.26595303	0.16711046	0.31250566	0.734047	0.1453952	208.64532	80.713181	50.715786	94.841286	222.77342	44.125496	0.11586453	0.14514692	19.047619	9.2091837	6.7429762	14.79831	7.0575838	5.113472	4.9733481	39.595894	27.596106	7.1055408	4	0	0	0	9	58.443253	0	0	0	171.76738	62.599041	0	0.219184	0	23.236393	134.99214	68.587364	0	5.2434282	0	17.643185	0	99.978043	6.631	115.5862	31.059357	0	41.251122	0	17.643185	44.162651	99.978043	111.92	0.82835239	303.4866	358.86053	-0.095260002	4.5762424	-187.33586	-1199.9707	-235.64494	-10.23712	10.23712	-0.44602999	35.671673	15.732122	-4.0734725	19.367411	0.007202786	-3.6464126	0.39059529	2.4333222	0.29146093	-2.2589824	23.440884	4.2159815	-188.01268	-1181.4988	-224.48514	-10.24319	10.24319	-0.61116999	0.87846899	3279.8362	3.3216636	4.4054556	-172.94742	-1175.8705	-229.9272	-10.29068	10.29068	-0.55131	539.19958	371.27396	167.9256	394.47446	144.72511	833.13879	377.16092	203.34836	455.97787	0.68856502	0.31143498	0.73159266	0.26840732	1.5451399	0.69948298	314.93173	1.1220118	0.27086914	2.6682408	2.0996459	1.3886883	264.9375
0	Brc1cccc(NC(=O)c2[nH0]cc([nH0]c2)C(C)(C)C)c1	113.5	11	0.45454547	0.83333331	6	3.3146966	8.313098	898	28	12	36	58.759052	1.6321959	16	7	0.1891892	12	37	1	7	0.1891892	24	0	13.230738	9.4641018	7.0484333	4.3987174	0	334.21698	20	1	15	0	0	0	3	1	0	0	21	14.750712	10.629392	9.3591919	5.5714984	0	0.48464775	5.3923173	102	1.7622281	1.4715708	-1.4715708	0.18764393	0.21800841	47.340233	65.783699	6.6995511	8.6190128	0	12.949531	0	36.764713	112.12279	0	0	5.6825762	19.249496	0.13689101	0.87943977	0.55163246	0.079496063	0.12056026	0.44836754	0.041064192	277.32999	173.95647	25.068964	38.018494	141.39203	12.949531	1.474	-1.474	1.474	-1.474	0.18724559	0.21777476	0.87943977	0.55163246	0.079496063	0.12056026	0.44836754	0.041064192	277.32999	173.95647	25.068964	38.018494	141.39203	12.949531	0.18724559	0.21777476	16.371881	6.8400002	4.7647057	13.595332	5.620719	3.8853939	3.8207769	44.220688	23.039312	8.338666	3	0	0	1	12	24.932074	0	0	5.6825762	237.93539	33.048183	0	3.8622	0	56.840595	0	0	29.375711	0	0	108.05656	0	148.68889	8.3551197	23.862217	33.57106	0	5.513495	23.822603	105.00145	5.2587838	145.93214	54.880001	0.84763813	315.34848	394.29208	2.8445301	3.5869107	-148.93619	-932.20734	32.413582	-9.0869799	9.0869799	-0.89335001	67.179695	6.1437583	2.9935968	47.025059	0.021875599	-1.3860456	1.329823	4.6124029	1.5509443	8.0467777	44.031464	3.1612906	-148.94469	-925.99646	28.89838	-8.9942904	8.9942904	-1.06276	0.39732715	6914.5869	4.5485067	3.4162524	-136.91245	-912.92828	18.670019	-9.0013199	9.0013199	-1.02426	552.52368	306.8573	245.66637	497.47693	55.046719	452.30765	362.11221	61.190926	90.195427	0.55537403	0.44462597	0.90037221	0.099627808	0.81862134	0.6553787	322.40884	1.1431718	0.046003547	4.2900729	1.3178293	0.92015356	292.35938
0	O=C(NCCc1ccc(OCc2ccccc2)c(OC)c1)CC(C)C	113.5	16	0.5	1	8	3.7716718	8.9501495	1852	32	12	52	71.047348	1.3662952	27	13	0.24528302	12	53	1	13	0.24528302	40	0	15.249325	13.52458	8.6851759	6.7723265	0	341.45099	25	0	21	0	0	0	1	3	0	0	26	18.070704	14.949383	12.079719	8.5705166	0	0.41335541	5.7004399	118	1.6415843	1.9571178	-1.9571178	0.11303324	0.18170932	102.34132	70.401314	16.917038	8.6190128	12.949531	0	0	37.628201	111.02478	0	0	0	13.566921	5.1444035	0.91637218	0.44206977	0.049423385	0.08362779	0.55793023	0.034204405	346.93164	167.3643	18.711325	31.660854	211.22821	12.949531	1.955	-1.955	1.955	-1.955	0.11304348	0.18209718	0.91637218	0.44206977	0.049423385	0.08362779	0.55793023	0.034204405	346.93164	167.3643	18.711325	31.660854	211.22821	12.949531	0.11304348	0.18209718	21.301775	11.658402	8.0443211	16.779224	9.0857277	6.2191262	6.0980587	58.46941	34.966591	10.196711	1	0	0	1	18	13.566921	0	0	5.6825762	301.54388	34.874081	0	4.2453699	40.010525	5.2587838	23.862217	18.439579	10.781946	54.252274	0	141.14548	18.868406	98.065147	10.01417	23.862217	21.999775	22.421547	16.858006	0	199.80855	23.698362	102.0359	47.560001	0.67951101	378.5925	502.49515	4.1807399	3.2342675	-183.36293	-1324.0807	-84.189827	-8.7272797	8.7272797	0.14707001	74.447884	18.256145	2.7780771	52.69128	0.013299196	-0.78714556	0.89069521	4.8252563	0.49183667	-2.2287881	49.9132	3.0780568	-183.89412	-1314.5863	-75.82692	-8.6536198	8.6536198	-0.06921	0.29694745	9534.2109	5.2841873	3.1519825	-171.17149	-1303.7778	-83.07254	-8.8471403	8.8471403	0.061209999	693.37317	488.53873	204.83441	647.4361	45.937057	955.0932	400.45126	283.70432	554.64197	0.70458269	0.29541728	0.93374842	0.066251568	1.3774592	0.57754081	411.18979	0.93893886	0.066042311	5.2415318	1.6214269	1.3470055	363.65625
0	O=C1N2C=CC=CC2=Cc2cc(C)cc(C)c12	113.5	8	0.5	1	4	2.6874769	7.9063091	458	30	6	30	40.497643	1.3499215	13	2	0.0625	6	32	4	2	0.0625	22	0	9.8969135	9.0414515	5.6802626	4.7707257	0	223.27499	17	0	15	0	0	0	1	1	0	0	19	11.991199	10.413849	8.1647034	6.5124388	0	0.56150466	5.2479277	94	1.8109149	1.0031157	-1.0031157	0.26288775	0.28277618	44.546772	36.557255	0	0	0	12.949531	0	80.885689	36.764713	0	0	0	13.566921	0	0.88229084	0.58248681	0.060224921	0.11770919	0.41751316	0.057484265	198.75443	131.21732	13.566921	26.516451	94.053558	12.949531	1.0039999	-1.0039999	1.0039999	-1.0039999	0.26294822	0.28286853	0.88229084	0.58248681	0.060224921	0.11770919	0.41751316	0.057484265	198.75443	131.21732	13.566921	26.516451	94.053558	12.949531	0.26294822	0.28286853	12.055402	4.5918369	2.0618014	8.0929604	2.9975076	1.3159988	1.426983	36.97031	17.149691	6.7490835	1	0	0	0	13	13.566921	0	0	0	182.80153	19.649082	0	3.18364	0	8.3830976	0	0	36.604515	2.7567475	0	105.43027	17.643185	66.652031	6.83425	23.862217	3.1243138	0	15.499047	0	105.43027	22.901968	66.652031	20.309999	0.69271868	225.27087	322.31699	3.165	2.2012284	-113.86311	-711.81287	26.638519	-7.8648	7.8648	-0.5485	55.849159	4.3501344	-0.20749736	45.595703	0.002588553	-2.4984138	1.5843296	4.4408813	0.090871103	-0.1244758	45.8032	2.0960643	-114.04079	-707.61023	20.417379	-7.9170399	7.9170399	-0.65243	0.50949997	2018.9706	3.0070798	2.1510468	-105.50208	-696.09137	9.8150597	-7.9327502	7.9327502	-0.71754003	439.52048	266.1572	173.36327	411.3479	28.172579	267.22183	174.05672	92.79393	93.165108	0.60556269	0.39443731	0.93590158	0.064098448	0.60798496	0.39601505	241.66956	0.94677001	0.011335386	3.0723693	1.8689528	0.32710832	235.82812
0	O1CC(N=C1C)(C)C	113.5	4	0.5	1	2	1.7884505	5.6764407	58	6	0	19	27.1471	1.4287947	11	3	0.15789473	0	19	1	3	0.15789473	18	0	5.5625687	4.7071066	2.7935662	1.8535534	0	113.16	8	0	6	0	0	0	1	1	0	0	8	6.1986704	4.7844572	3.6009536	1.9309037	0	0.8112781	4	40	2.4672067	0.66213071	-0.66213071	0.20532712	0.49755868	38.388474	23.482065	12.949531	0	0	0	0	56.243034	0	0	0	0	5.6825762	2.503756	0.94121104	0.46269032	0.058788981	0.058788981	0.53730971	0	131.06311	64.429367	8.1863317	8.1863317	74.820068	0	0.65899998	-0.662	0.65899998	-0.662	0.20637329	0.49697885	0.94121104	0.32805654	0.058788981	0.058788981	0.67194349	0	131.06311	45.681686	8.1863317	8.1863317	93.567749	0	0.20637329	0.49697885	6.125	1.75	1.4876033	5.4008284	1.5116875	1.2620083	1.0205456	19.796722	15.261277	3.2134032	1	0	0	0	5	5.6825762	0	0	0	110.28382	15.453287	0	1.2136	0	4.8146005	10.999887	20.926258	0	16.78553	0	0	0	99.978043	3.3139999	10.999887	16.78553	0	0	0	0	25.74086	99.978043	21.59	0.67887163	139.24944	166.68835	0.75300002	0.92044771	-62.74036	-286.73264	-29.295971	-10.03031	10.03031	1.06185	14.492138	3.1836097	-2.1635759	3.7656775	0.004890602	1.1352135	-0.049318854	0.56413656	0.22824174	7.0231419	5.9292531	0.92753166	-63.013603	-286.75043	-44.43552	-10.33725	10.33725	0.74993998	0.2975553	397.85843	1.8750714	1.2233351	-57.969921	-280.18079	-43.399719	-10.01288	10.01288	0.76403999	306.78033	220.23724	58.977848	282.00952	24.770809	145.13635	39.043335	161.2594	106.09301	0.71789885	0.19224782	0.91925555	0.080744445	0.47309536	0.12726806	153.45483	0.9001044	0.26334691	1.9256285	1.0873017	0.98818135	125.71875
0	O=C(Cc1ccccc1)c1ccc2CCc3cccc1c32	114	10	0.5	1	5	3.1387773	8.4870892	905	34	16	37	42.311214	1.1435463	16	3	0.075000003	17	40	1	3	0.075000003	22	0	11.803071	11.394823	7.433722	7.2295976	0	272.34698	21	0	20	0	0	0	0	1	0	0	24	14.23384	13.23384	10.3265	9.7491493	0	0.49641782	5.5849624	116	1.4228685	1.0545555	-1.0545555	0.15931997	0.27660057	36.502171	42.653858	0	8.458519	0	0	0	28.445324	122.54904	0	0	0	13.566921	0	0.94620055	0.65256566	0.05379945	0.05379945	0.34743437	0	238.60892	164.56128	13.566921	13.566921	87.614548	0	1.0549999	-1.053	1.0549999	-1.053	0.15924171	0.27730295	0.94620055	0.65256566	0.05379945	0.05379945	0.34743437	0	238.60892	164.56128	13.566921	13.566921	87.614548	0	0.15924171	0.27730295	14.583333	6.2456746	2.8125	10.036193	4.2102714	1.8658876	2.0121474	46.670689	18.449312	8.5662889	1	0	0	0	19	13.566921	0	0	0	218.76167	8.458519	0	4.3637099	0	5.6876111	0	0	36.604515	56.605217	0	181.57777	0	0	8.58325	23.862217	0	0	12.7423	5.1459289	233.03706	5.6876111	0	17.07	0.67940593	252.17583	400.8605	4.8930001	2.9891152	-134.43414	-928.51843	36.08498	-8.6665897	8.6665897	-0.58879	72.576248	12.228279	0.91191679	46.480011	0.022496758	-2.309346	0.42795372	5.4849133	0.077760532	7.9325914	45.568096	2.4087143	-134.60808	-921.78998	27.136539	-8.7119703	8.7119703	-0.68712997	0.56143111	3696.3892	3.6840672	2.8692162	-126.13776	-912.2536	28.58877	-8.7496996	8.7496996	-0.68716002	520.14423	299.44901	220.69522	497.1857	22.958532	315.9187	232.39207	78.753769	83.526619	0.5757038	0.42429623	0.95586121	0.044138782	0.60736752	0.44678393	303.40839	0.95638996	0.052230883	3.7006366	1.6922842	0.84574634	284.76562
0	O=C1C(C)(C)C(=O)C1(C)C	114	4	0.25	0.33333334	3	1.8889222	6.3680511	104	14	0	22	29.087946	1.3221793	12	4	0.18181819	0	22	2	4	0.18181819	20	0	6.8164964	6	3.4082482	3	0	140.18199	10	0	8	0	0	0	0	2	0	0	10	8.1547003	6.1547008	4.309401	3.1547005	0	0.72192812	4.321928	56	2.8145845	0.77552241	-0.77552241	0.20464508	0.38086051	51.184631	0	0	16.917038	0	0	0	74.990707	0	0	0	0	27.133842	0	0.84060127	0.59993434	0.15939872	0.15939872	0.40006569	0	143.09238	102.12455	27.133842	27.133842	68.101669	0	0.77200001	-0.77399999	0.77200001	-0.77399999	0.20595855	0.38113695	0.84060127	0.59993434	0.15939872	0.15939872	0.40006569	0	143.09238	102.12455	27.133842	27.133842	68.101669	0	0.20595855	0.38113695	8.1000004	1.7777778	0.77777779	6.6326399	1.4197037	0.60844445	0.94163835	23.685516	15.034484	3.8372231	2	0	0	0	6	27.133842	0	0	0	117.6338	16.917038	0	1.1906	0	11.375222	47.724434	0	0	0	0	0	0	133.30406	3.7576001	47.724434	0	0	0	0	0	11.375222	133.30406	34.139999	0.70873779	170.22623	197.79106	1.976	0.046497311	-79.346748	-393.30811	-63.21426	-10.11926	10.11926	0.41510999	6.9862499	2.0910552	0.10054795	4.7319121	0.0000015	-1.0180597	-0.96126801	1.2057668	0.031275332	-0.081217416	4.6313643	0.004898979	-79.680481	-391.3974	-76.163483	-10.44809	10.44809	0.29602	0.001069904	593.40833	2.0574567	0.020712316	-74.610298	-385.81754	-82.901093	-10.31205	10.31205	0.34248	330.97586	195.59834	135.37752	264.68011	66.295761	151.00192	104.7822	60.220825	46.219723	0.59097463	0.40902534	0.79969609	0.20030391	0.45623243	0.31658563	181.62306	0.94131231	0.23350447	1.9195575	1.3306301	0.92757428	148.92188
0	O=C1C=C(NCCC(OC)OC)C(=O)c2ccccc12	114	11	0.45454547	0.83333331	6	3.2534504	8.3274727	872	31	6	37	56.659546	1.5313392	17	8	0.21052632	6	38	3	8	0.21052632	29	0	11.511309	9.378315	6.3626518	4.0629487	1	275.30399	20	0	15	0	0	0	1	4	0	0	21	14.53517	10.413849	9.6682339	5.3745747	0	0.48464775	5.3923173	98	1.831645	1.7890608	-1.7890608	0.11429615	0.19814433	105.62248	57.884182	8.6190128	19.613428	8.458519	0	0	0	49.019615	0	0	0	27.270733	5.0075121	0.85528451	0.28880697	0.11466701	0.14471552	0.71119303	0.030048508	240.75871	81.297859	32.278244	40.736763	200.19762	8.458519	1.785	-1.788	1.785	-1.788	0.11428571	0.19798657	0.85528451	0.28880697	0.11466701	0.14471552	0.71119303	0.030048508	240.75871	81.297859	32.278244	40.736763	200.19762	8.458519	0.11428571	0.19798657	16.371881	7.8520408	4.0233746	12.546816	5.926527	3.0029933	3.717952	42.04348	24.992519	7.5577593	4	0	0	1	12	32.141354	0	0	5.6825762	205.59291	23.61659	0	1.5481	18.01075	11.375222	30.526278	18.439579	54.095581	73.524483	0	88.215919	18.868406	0	7.3611698	69.724205	0	18.01075	17.6544	0	107.08433	29.8148	70.767738	64.629997	0.74627888	281.49548	368.90231	1.852	3.7972715	-157.94934	-985.67169	-111.39578	-8.8445396	8.8445396	-1.26858	57.302937	11.495958	0.37191862	38.5686	0.001029728	-2.5309942	1.4187603	2.1307993	0.23227364	3.6877873	38.196682	2.7236159	-158.41089	-976.08344	-99.160393	-9.2385502	9.2385502	-1.23646	0.59118462	4525.9658	4.0546126	2.6932225	-146.36079	-966.44025	-105.83678	-9.03584	9.03584	-1.39528	527.68121	393.70477	133.97644	454.29211	73.389114	702.76306	239.54988	259.72833	463.21317	0.74610347	0.25389656	0.8609215	0.1390785	1.3317946	0.45396703	305.42255	1.0441159	0.032988332	4.0675344	1.6327209	0.7387737	263.67188
0	O=C(Nc1ccc(cc1)CCCCCCCCCC)c1ccc(C)cc1	114	20	0.5	1	10	4.0330262	9.0270796	2312	32	12	59	70.571831	1.1961328	33	14	0.23333333	12	60	1	14	0.23333333	47	0	16.391012	15.482763	10.157518	9.4533949	0	351.534	26	0	24	0	0	0	1	1	0	0	27	18.614674	16.907566	12.685872	11.292025	0	0.40176207	5.7548876	120	1.4716991	1.6468748	-1.6468748	0.15564042	0.19560903	111.27735	34.123089	0	8.6190128	0	12.949531	0	87.378456	130.88503	0	0	0	13.566921	0.13689101	0.93318897	0.58146453	0.034350879	0.066811025	0.41853547	0.032460149	372.28293	231.9673	13.703812	26.653343	166.96899	12.949531	1.653	-1.646	1.653	-1.646	0.15486993	0.19562575	0.93318897	0.58146453	0.034350879	0.066811025	0.41853547	0.032460149	372.28293	231.9673	13.703812	26.653343	166.96899	12.949531	0.15486993	0.19562575	22.29081	13.223141	9.1745148	17.731131	10.415754	7.1761751	7.1031961	66.146172	37.693832	11.209609	1	0	0	1	22	13.566921	0	0	5.6825762	334.18692	19.649082	0	6.93049	0	23.269535	0	0	33.418941	18.868406	0	141.14548	150.94725	69.408775	11.18882	23.862217	0	0	9.5567245	20.767498	310.96112	5.2587838	66.652031	29.1	0.63401157	398.93628	554.4599	7.4660001	3.5411212	-175.90315	-1295.1235	-54.75779	-8.5311499	8.5311499	-0.28437999	49.545338	7.3357091	-1.2661741	49.863594	0.035749517	-0.088663206	0.83916235	4.7888536	1.4804066	-13.317733	51.129768	3.3519228	-176.35458	-1284.8439	-36.623878	-8.7327299	8.7327299	-0.35558	0.46722642	16395.236	6.8292842	3.3874192	-165.21376	-1276.484	-49.43972	-8.5226498	8.5226498	-0.39004001	754.4693	521.7796	232.68974	721.79761	32.67173	862.50165	383.00732	289.08984	479.49435	0.69158489	0.30841511	0.95669574	0.04330425	1.1431898	0.50765127	452.10541	0.8661806	0.00825523	7.2150226	1.4253981	0.6555447	405.84375
0	OC(C1OC(OC1)(C)C)C(O)C1OC(OC1)(C)C	114	9	0.44444445	0.80000001	5	3.0099819	8.035059	611	24	0	40	56.240303	1.4060075	22	9	0.21951219	0	41	0	9	0.21951219	41	0	11.251035	8.7236147	6.1981459	3.8164966	0	262.302	18	0	12	0	0	0	0	6	0	0	19	13.552042	8.7236147	8.2019072	3.8164966	0	0.52150291	5.2479277	98	1.9152118	2.1913247	-2.1913247	0.095834062	0.17637244	51.184631	64.025673	19.619715	2.2170887	20.648346	0	0	74.990707	0	0	0	0	0	25.550104	0.82110006	0.38933653	0.098940805	0.17889993	0.61066347	0.079959124	212.03783	100.54082	25.550104	46.198452	157.69545	20.648346	2.194	-2.1919999	2.194	-2.1919999	0.09571559	0.17609489	0.82110006	0.38933653	0.098940805	0.17889993	0.61066347	0.079959124	212.03783	100.54082	25.550104	46.198452	157.69545	20.648346	0.09571559	0.17609489	14.409972	4.8355556	3.3217993	14.409972	4.8355556	3.3217993	3.8711233	40.601444	31.714554	6.2241182	6	0	0	2	12	10.015024	0	0	0	197.80191	0	27.133842	0.0112	50.770454	0	69.874146	41.852516	0	0	0	0	0	133.30406	6.1821599	43.99955	50.770454	0	25.874598	0	0	41.852516	133.30406	77.379997	0.77387995	258.23627	338.94403	1.3200001	1.1633782	-163.21005	-1102.2361	-287.99994	-10.60532	10.60532	1.97967	50.932133	7.7570724	-5.1490216	10.689342	0	0.95324469	0.19853453	2.5156534	1.0715747	29.771532	15.838363	1.272419	-163.94063	-1084.6176	-260.30994	-10.84232	10.84232	2.29951	0.36414248	2363.3474	3.0016704	0.71408474	-152.82028	-1084.5833	-266.97922	-10.86242	10.86242	1.95614	473.1586	337.50815	135.65045	379.74127	93.417343	740.49286	297.34579	201.8577	443.14709	0.71330869	0.28669131	0.80256653	0.19743346	1.5649993	0.62842733	291.89731	1.0467221	0.19099382	2.7724438	1.5620773	1.2116367	250.59375
0	S1C(=NN=Cc2occc2)N(N=C1C(=O)c1ccc(C)cc1)c1ccccc1	114	14	0.5	1	7	3.5713396	9.330616	2177	39	17	44	73.976326	1.6812801	16	6	0.12765957	17	47	4	8	0.17021276	26	0	15.835649	12.005553	9.3973894	5.9760675	0	388.45099	28	0	21	0	0	0	4	2	0	1	31	19.346724	14.23384	13.70351	8.5100031	0	0.39893496	5.9541965	146	1.331156	2.0014999	-2.0014999	0.10979433	0.230803	15.004698	93.134979	12.723906	8.6756124	21.625143	0	0	87.527908	87.992867	9.4210396	18.842079	0	13.566921	2.503756	0.89839917	0.59256971	0.043314978	0.1016008	0.40743029	0.058285825	333.32309	219.85457	16.070677	37.69582	151.16434	21.625143	2.0020001	-2.0009999	2.0020001	-2.0009999	0.10989011	0.23088455	0.89839917	0.59256971	0.043314978	0.1016008	0.40743029	0.058285825	333.32309	219.85457	16.070677	37.69582	151.16434	21.625143	0.10989011	0.23088455	21.240376	10.346939	5.5867767	14.490928	6.9502115	3.7113612	3.5969648	56.532688	25.945312	11.076324	4	0	0	0	17	41.83004	0	0	0	269.83755	47.962582	0	4.4997201	3.0017917	7.5025969	17.214357	0	35.682186	59.496368	0	213.98146	0	68.302307	11.31945	33.369564	49.989021	3.0017917	11.819971	2.7567475	213.98146	7.5025969	82.759911	70.529999	0.77231681	371.01892	502.96848	6.7010002	3.4088433	-197.98293	-1423.9417	157.80145	-8.2540703	8.2540703	-0.83943999	75.543091	21.398884	1.557115	47.188892	0.046389725	-3.6806231	-1.3346984	5.9611683	0.49565756	2.2824519	45.631779	3.1259947	-199.84578	-1425.2766	89.35836	-8.4858599	8.4858599	-0.74576998	0.52049041	8227.3135	4.6021514	3.0304811	-180.02225	-1388.7455	128.78928	-8.4755602	8.4755602	-1.02415	678.52148	375.52032	303.00116	619.75775	58.763752	751.79169	606.3053	72.519165	145.48637	0.55343908	0.44656089	0.91339439	0.086605586	1.1079851	0.89356834	401.51471	1.0694225	0.069004133	4.236249	2.9754016	1.1128049	363.23438
0	O=C(C=Cc1ccc(N(C)C)cc1)c1ccccc1	114	12	0.5	1	6	3.3777163	8.1494045	826	25	12	36	47.143562	1.3095434	17	6	0.16216215	12	37	2	7	0.1891892	23	0	11.206315	10.350853	6.2148924	4.8927345	1	251.32899	19	0	17	0	0	0	1	1	0	0	20	13.664926	12.087576	9.1647034	7.0993195	0	0.5023343	5.321928	92	1.6367964	1.151912	-1.151912	0.16153823	0.24939477	34.500408	46.919247	0	8.458519	0	0	0	85.45063	98.03923	0	0	0	13.566921	0	0.95271778	0.68676466	0.047282219	0.047282219	0.31323534	0	273.36804	197.05678	13.566921	13.566921	89.878174	0	1.148	-1.151	1.148	-1.151	0.16202091	0.24934839	0.95271778	0.68676466	0.047282219	0.047282219	0.31323534	0	273.36804	197.05678	13.566921	13.566921	89.878174	0	0.16202091	0.24934839	15.39	7.6952662	4.7950053	10.64176	5.201273	3.1835086	2.9131947	43.157482	21.522518	7.9212456	1	0	0	0	15	13.566921	0	0	0	246.10944	15.158071	0	3.6487	3.1243138	5.6876111	0	0	30.233366	65.794373	0	176.43184	17.643185	2.7567475	8.0575504	23.862217	0	3.1243138	6.37115	2.7567475	176.43184	23.330795	65.794373	20.309999	0.66284037	286.93497	379.16974	3.98	1.8946306	-127.31426	-815.81537	47.014542	-7.96629	7.96629	-0.29299	75.263741	14.320341	0.56059158	45.813259	0.10885658	-1.6855229	1.3063397	3.4849191	0.38182274	10.230022	45.252666	1.6721684	-127.54248	-809.94287	46.410179	-8.1936703	8.1936703	-0.30252999	0.51177067	3986.3096	3.9825773	1.7588814	-118.3998	-799.22339	37.067959	-7.9001799	7.9001799	-0.37434	521.98376	302.59085	219.3929	502.53568	19.448076	347.3743	252.52122	83.197945	94.853058	0.57969397	0.420306	0.96274197	0.037258014	0.66548872	0.48377222	302.13684	0.9279483	0.055556312	4.1489286	1.4773177	0.97791851	270.84375
0	S=C(Sc1ccc2ccccc2c1)N(C)C	114	9	0.44444445	0.80000001	5	2.9649563	7.6783481	458	22	10	29	42.670017	1.4713799	13	5	0.16666667	11	30	1	5	0.16666667	18	0	10.938155	8.0414515	6.2705355	3.3153841	0	247.386	16	0	13	0	0	0	1	0	0	2	17	11.543606	9.2591486	7.6647038	4.7828231	0	0.56510133	5.0874629	80	1.8193073	0.80212569	-0.80212569	0.14365342	0.3545503	29.776917	29.857702	31.384512	0	0	0	0	86.055939	81.035141	0	0	0	0	0	1	0.64736331	0	0	0.35263669	0	258.1102	167.09108	0	0	91.019127	0	0.79799998	-0.80199999	0.79799998	-0.80199999	0.14411028	0.35411471	1	0.64736331	0	0	0.35263669	0	258.1102	167.09108	0	0	91.019127	0	0.14411028	0.35411471	12.456747	5.5576558	3.25	11.094738	4.9092441	2.8530576	3.4041734	38.448311	19.611691	7.4231696	1	0	0	0	13	31.384512	0	0	0	206.82068	10.651674	0	3.3224001	0	3.1243138	0	0	0	67.345108	0	128.64822	0	77.411568	7.6092	0	3.1243138	1.5507339	0	5.1459289	123.50229	0	143.20595	35.330002	0.75190121	258.1102	329.01398	3.835	4.4039531	-105.70207	-647.79956	79.376038	-7.9408302	7.9408302	-0.80637997	53.409554	4.9897537	0.24923639	40.88644	0.004476823	-0.8730672	0.33157909	4.6489887	0.83251095	2.5483158	40.637203	3.884439	-108.80091	-649.05145	74.495163	-8.6075401	8.6075401	-0.59319001	0.25280309	2738.0046	3.3268218	5.3525052	-98.566696	-628.25458	88.105202	-8.3793402	8.3793402	-1.3659101	471.6051	279.15472	192.45038	471.6051	0	222.76547	154.3452	86.704353	68.420273	0.59192473	0.40807527	1	0	0.47235593	0.32727635	271.07938	1.0305737	0.067048967	3.4291725	1.3573598	0.88794363	240.04688
0	S=C1SC(=Cc2ccccc2)C(=O)N1CN1CCCCC1	114	12	0.5	1	6	3.3057654	8.473381	986	29	6	39	63.072037	1.6172317	18	3	0.073170729	6	41	3	4	0.097560972	32	0	13.458907	9.7067423	8.4913998	4.7380338	0	318.465	21	0	16	0	0	0	2	1	0	2	23	14.656489	10.794683	10.237184	5.9663267	0	0.48250595	5.523562	108	1.5121633	1.4123149	-1.4123149	0.18854071	0.21158087	79.690186	55.991024	31.384512	0	0	12.949531	0	31.86607	89.73645	0	0	0	13.566921	0	0.91587013	0.42885789	0.043044351	0.084129885	0.57114214	0.041085534	288.66824	135.16945	13.566921	26.516451	180.01526	12.949531	1.413	-1.414	1.413	-1.414	0.18825194	0.21145687	0.91587013	0.42885789	0.043044351	0.084129885	0.57114214	0.041085534	288.66824	135.16945	13.566921	26.516451	180.01526	12.949531	0.18825194	0.21145687	15.879017	7.5130072	4.0500002	14.469584	6.8127332	3.6587551	4.6941628	48.964275	28.015726	9.075407	3	0	0	0	15	44.951431	0	0	0	233.81973	23.601206	0	2.8752	0	11.507411	23.862217	54.889908	3.185575	1.5507339	0	88.215919	74.248398	77.411568	9.1746998	23.862217	6.2486277	0	4.7363091	0	144.82114	77.791878	77.411568	55.639999	0.77037638	315.18469	413.38885	3.527	1.9716607	-148.21361	-1048.5876	47.218391	-8.8383398	8.8383398	-1.2442	46.561192	12.993839	0.70629305	36.633583	0.059833094	-0.33936706	0.2670995	3.1501975	0.71422327	-6.5433602	35.927292	2.5850639	-151.49059	-1044.3278	29.04038	-9.2315598	9.2315598	-1.03116	0.5590201	4410.2456	3.7213502	3.2281501	-137.11261	-1022.1105	44.99947	-9.0063896	9.0063896	-1.7123801	555.18823	377.11597	169.89975	532.81885	22.369385	532.86487	240.23825	207.21623	292.62662	0.67925787	0.3060219	0.95970845	0.040291533	0.95979136	0.43271494	335.12167	1.0632113	0.11945772	3.6817496	1.5833757	1.2725105	299.53125
0	OC1OC(Cc2ccccc21)c1ccc(OC)cc1	114.2	11	0.45454547	0.83333331	6	3.1372895	8.1804199	714	30	12	35	46.77002	1.3362862	16	4	0.10810811	12	37	0	4	0.10810811	25	0	10.74432	9.4806099	6.3298454	4.9878693	0	256.30099	19	0	16	0	0	0	0	3	0	0	21	13.242276	10.828063	9.2751884	6.7659864	0	0.51875818	5.3923173	100	1.5769874	1.5096964	-1.5096964	0.14096519	0.24062169	44.438282	68.813469	0	11.154908	10.324173	0	0	28.926888	73.529427	0	0	0	0	12.775052	0.90758914	0.46099517	0.051107939	0.092410877	0.5390048	0.041302938	226.86296	115.23136	12.775052	23.099226	134.73083	10.324173	1.5089999	-1.5089999	1.5089999	-1.5089999	0.14115308	0.24055666	0.90758914	0.46099517	0.051107939	0.092410877	0.5390048	0.041302938	226.86296	115.23136	12.775052	23.099226	134.73083	10.324173	0.14115308	0.24055666	13.959184	6.1854935	3.0295858	10.688371	4.6601553	2.2537565	2.621551	41.234688	21.323313	7.3737197	2	0	0	1	15	2.503756	0	0	0	207.72752	10.962276	13.566921	3.1910701	36.385113	0	10.999887	0	9.5567245	54.252274	0	141.14548	14.995152	5.2434282	7.2147799	10.999887	36.385113	0	29.795305	0	160.01389	0	35.383869	38.689999	0.71690691	249.96219	357.50946	3.2709999	1.4106828	-139.87828	-896.24518	11.0589	-6.4523101	6.4523101	-0.60453999	217.41016	123.5362	-1.1197968	70.815742	0.067245655	-4.1277618	0.29228592	20.510561	0.70099521	2.5089476	71.871368	2.4623163	-140.37859	-873.05292	-60.794979	-8.41012	8.41012	-0.41556999	0.69382554	2937.895	3.3856573	1.2760259	-130.91396	-882.77167	10.86023	-7.0099101	7.0099101	-0.47182	484.17389	326.45447	157.71944	416.25647	67.917419	492.61978	237.99863	168.73503	254.62115	0.67425042	0.32574955	0.85972512	0.14027485	1.0174439	0.49155608	281.11618	1.0244997	0.17363419	3.1476376	1.5551194	1.3116028	250.17188
0	O=C(OC)C1(C=C(OC)c2ccccc21)C(=O)OC	114.4	7	0.42857143	0.75	4	2.6279781	8.2648401	603	36	6	33	48.249428	1.4621038	14	8	0.23529412	6	34	3	8	0.23529412	25	0	10.927993	8.8867512	5.6500659	3.4047005	1	262.26099	19	0	14	0	0	0	0	5	0	0	20	14.043606	9.9222851	9.1117563	4.6109905	0	0.5023343	5.321928	98	2.3670912	1.7712238	-1.7712238	0.16163652	0.19623438	77.201515	68.173927	0	0	0	29.416998	0	14.463444	49.019615	0	0	0	27.133842	7.5112681	0.76527202	0.35954842	0.12694208	0.23472801	0.64045161	0.10778592	208.85849	98.128166	34.645111	64.062111	174.79243	29.416998	1.772	-1.771	1.772	-1.771	0.16139954	0.19649915	0.76527202	0.35954842	0.12694208	0.23472801	0.64045161	0.10778592	208.85849	98.128166	34.645111	64.062111	174.79243	29.416998	0.16139954	0.19649915	15.39	6.1854935	2.3801653	11.615993	4.5895462	1.7425563	2.8059018	37.985104	22.968899	6.8910131	2	0	0	0	11	27.133842	0	0	0	190.43484	45.386787	0	1.2713	0	15.490929	80.724098	0	6.37115	106.1516	0	93.459351	0	0	6.7138	80.724098	0	0	6.37115	5.2434282	88.215919	15.490929	106.1516	61.830002	0.77397966	272.92059	338.84741	2.5510001	2.3879671	-155.49898	-982.15918	-141.65372	-9.0912905	9.0912905	-0.43235001	56.289009	23.337606	-0.87090194	29.775394	0.073843099	-3.3619666	-0.8764959	3.76245	0.58606726	0.21621189	30.646296	2.5521955	-156.01256	-974.82843	-147.95132	-9.01192	9.01192	-0.55598998	0.12881772	2207.3569	2.901145	2.4367726	-144.90633	-965.83014	-147.16995	-9.1995802	9.1995802	-0.52543998	491.65247	371.64865	120.00381	430.23663	61.415836	658.5614	212.52675	251.64485	446.03467	0.75591743	0.2440826	0.87508285	0.12491717	1.3394856	0.43227026	282.83755	1.0699754	0.69034755	2.1851168	2.0188994	1.8155514	245.10938
0	c1ccc2c(c1)c1ccccc21	114.5	6	0.33333334	0.5	4	2.361202	6.8654332	180	16	12	20	19.419012	0.9709506	8	0	0	12	22	0	0	0	10	0	6.6188021	6.6188021	4.1547008	4.1547008	0	152.196	12	0	12	0	0	0	0	0	0	0	14	7.9662552	7.9662552	5.9663267	5.9663267	0	0.71067685	4.8073549	68	1.7572641	0.49662665	-0.49662665	0.12560773	0.12312678	0	34.123089	0	0	0	0	0	8.8341589	98.03923	0	0	0	0	0	1	0.75798625	0	0	0.24201377	0	140.99648	106.87339	0	0	34.123089	0	0.49599999	-0.49599999	0.49599999	-0.49599999	0.125	0.12298387	1	0.75798625	0	0	0.24201377	0	140.99648	106.87339	0	0	34.123089	0	0.125	0.12298387	7.4081631	2.75	1	4.7466631	1.681113	0.58886445	0.66497308	26.454344	8.745656	4.9776092	0	0	0	0	12	0	0	0	0	135.30211	0	0	3.3340001	0	0	0	0	0	0	0	153.88777	0	0	5.0872002	0	0	0	0	12.7423	141.14548	0	0	0	0.66187209	140.99648	229.94774	3.8540001	0.025079872	-71.235573	-370.56485	120.48365	-8.4428797	8.4428797	-0.43406999	67.513985	40.106571	0.45446715	28.235281	0.0000918	-0.3367888	-5.8062086	4.9777207	0.007440481	0.000530561	27.780813	0.018027756	-71.296593	-369.9292	94.872093	-8.3524799	8.3524799	-0.47849	0.000062	881.61975	2.4067945	0.016124515	-66.848946	-362.10901	109.94233	-8.5717096	8.5717096	-0.53236997	351.48434	168.3354	183.14894	351.48434	0	83.494362	90.841881	14.813548	7.3475199	0.47892717	0.52107286	1	0	0.23754787	0.25845212	175.10593	0.88639039	0.0000000932	2.5366926	1.4789175	0.000774597	171.70312
0	Clc1ccc2oc(CCC(=NO)C)c(c2c1)c1oc(C)cc1	114.5	10	0.5	1	5	3.1265702	8.6477394	1027	32	14	38	61.179489	1.6099865	16	7	0.175	15	40	1	8	0.2	24	0	13.145782	10.300965	7.4128742	5.6058245	1	317.772	22	0	17	1	0	0	1	3	0	0	24	15.68987	11.568549	10.579719	7.2540202	0	0.46637034	5.5849624	116	1.6992458	1.5744364	-1.5744364	0.15663461	0.29207426	64.783012	23.535469	33.834076	0	10.324173	0	0	107.47119	29.581947	10.885262	0	0	11.166143	5.0075121	0.910658	0.55333197	0.054532256	0.089341976	0.44666803	0.03480972	270.09094	164.11205	16.173656	26.497828	132.47673	10.324173	1.575	-1.574	1.575	-1.574	0.15682539	0.29224905	0.910658	0.55333197	0.054532256	0.089341976	0.44666803	0.03480972	270.09094	164.11205	16.173656	26.497828	132.47673	10.324173	0.15682539	0.29224905	16.84375	7.2664361	3.7530863	13.039337	5.5515118	2.8399966	3.2903652	46.274689	21.743313	8.7110224	2	0	0	1	13	10.885262	0	0	0	207.99513	45.541142	16.965525	5.4635901	0	2.7567475	25.604103	0	10.897642	57.282959	0	107.7601	18.868406	105.80067	8.80618	19.014692	19.399862	25.604103	10.897642	19.544178	125.95274	2.7567475	105.80067	58.869999	0.78227276	296.58878	406.21637	3.8069999	1.4223446	-170.64467	-1119.8105	-0.51112998	-8.4250498	8.4250498	-0.54417998	28.484303	4.8314056	-4.2695951	18.136473	0.022964286	-4.2560129	0.14802949	1.798447	0.17687888	3.5469828	22.406069	1.7659589	-170.25963	-1112.5519	-45.179192	-8.5583401	8.5583401	-0.69054002	0.74969661	4920.8779	3.9351699	1.2592505	-156.87375	-1098.2653	-15.12107	-8.4973097	8.4973097	-0.58656001	552.95087	318.38181	234.56909	493.16153	59.789368	501.45132	369.21176	83.812714	132.23959	0.57578677	0.42421323	0.89187217	0.1081278	0.90686417	0.66771162	337.03629	1.0822375	0.036175281	3.1835093	2.4246669	0.60549712	293.625
0	O=C1CCC2C3CCC4CC(O)(CCC4(C)C3CCC12C)CC	114.5	11	0.45454547	0.83333331	6	3.1015382	8.7622452	1054	49	0	57	65.262329	1.1449531	34	5	0.083333336	0	60	1	5	0.083333336	59	0	15.23593	14.380469	10.080091	9.6523609	0	318.50101	23	0	21	0	0	0	0	2	0	0	26	16.457819	14.457819	10.823081	9.7457304	0	0.46357921	5.7004399	138	1.5971651	1.3556188	-1.3556188	0.15502775	0.28663918	149.45905	0	8.458519	0	10.324173	0	0	78.311821	56.243034	0	0	0	13.566921	7.7675405	0.90232766	0.48094532	0.065820478	0.097672321	0.51905471	0.031851847	292.47241	155.88931	21.334461	31.658634	168.24174	10.324173	1.3559999	-1.3559999	1.3559999	-1.3559999	0.15486726	0.28687316	0.90232766	0.48094532	0.065820478	0.097672321	0.51905471	0.031851847	292.47241	155.88931	21.334461	31.658634	168.24174	10.324173	0.15486726	0.28687316	16.467455	5.2471604	2.2171831	15.81243	5.02879	2.1218324	3.457278	61.234962	38.127037	9.2378035	2	0	0	1	20	13.566921	0	0	0	255.14445	8.458519	13.566921	4.7392998	25.385227	5.6876111	23.862217	0	17.643185	0	0	0	188.68405	99.978043	9.1974802	23.862217	25.385227	17.643185	0	0	188.68405	5.6876111	99.978043	37.299999	0.6621291	324.13104	481.02551	4.6440001	3.705291	-164.80052	-1446.3202	-138.14278	-9.9909801	9.9909801	1.0304	91.690208	23.185139	-1.3993723	43.617462	0.01782682	-0.87612963	0.3642737	9.443162	0.023248423	15.062347	45.016834	3.433748	-165.31042	-1421.907	-80.606888	-10.36502	10.36502	0.80062002	0.73812521	4422.6636	3.7263749	3.6715028	-156.21158	-1427.5403	-132.0883	-10.23318	10.23318	0.92657	542.70819	418.35867	124.34952	481.90543	60.802757	567.29437	168.61794	294.00916	398.67642	0.77087224	0.22912776	0.88796419	0.11203582	1.0453027	0.31069726	364.37924	0.92861664	0.1301246	3.4489486	1.4804991	1.2441319	342.98438
0	Clc1[nH0]c(c[nH0]c1C(C)(C)C)C(=O)Nc1ccccc1C	114.5	11	0.45454547	0.83333331	6	3.2832599	8.4709444	982	32	12	39	62.31715	1.5978756	18	8	0.2	12	40	1	8	0.2	27	0	13.32332	10.386751	7.0661154	4.8660254	0	303.793	21	0	16	1	0	0	3	1	0	0	22	15.620955	11.499636	9.7867126	6.0907702	0	0.46827638	5.4594316	108	1.8624871	1.5718243	-1.5718243	0.17571492	0.20397732	57.884182	44.772396	6.6995511	17.62977	0	12.949531	0	33.211121	122.58969	0	0	5.6825762	19.249496	0.13689101	0.88149041	0.56379938	0.07814388	0.11850959	0.43620062	0.040365715	282.78671	180.86978	25.068964	38.018494	139.93544	12.949531	1.574	-1.574	1.574	-1.574	0.17534943	0.20393901	0.88149041	0.56379938	0.07814388	0.11850959	0.43620062	0.040365715	282.78671	180.86978	25.068964	38.018494	139.93544	12.949531	0.17534943	0.20393901	17.355371	7.0507812	4.4875345	13.823935	5.5476427	3.4976857	3.6519167	46.444275	24.355726	8.5436068	3	0	0	1	12	24.932074	0	0	5.6825762	232.95776	42.058941	0	4.0145202	0	56.840595	0	0	32.561287	0	0	90.858871	0	175.20946	8.5214195	23.862217	33.57106	0	8.69907	23.839277	87.787094	5.2587838	172.4527	54.880001	0.74883103	320.80521	405.68964	3.3015299	2.6037705	-156.56172	-1041.5531	25.557501	-9.0224199	9.0224199	-1.03412	79.88002	16.559744	1.7778366	51.865334	0.09057837	0.5283711	1.4442693	6.550447	2.7705634	3.3696496	50.087498	2.3515069	-156.02415	-1033.5841	21.307341	-9.3172503	9.3172503	-1.2370501	0.27590492	4735.5044	3.9481554	2.741751	-141.804	-1018.5872	2.36447	-9.1518497	9.1518497	-1.09909	548.03125	334.20071	213.83054	515.30762	32.723667	526.03192	336.56927	120.37019	189.46268	0.60982054	0.39017946	0.94028866	0.059711311	0.95985752	0.61414248	325.54681	1.0257862	0.035306133	4.282753	1.5690962	0.80472618	296.15625
0	O=[N+]([O-])c1ccc(NN=C(C)C=C(C)C=Cc2ccccc2)c([N+](=O)[O-])c1	114.5	16	0.5	1	8	3.7984159	9.1813831	2238	37	12	45	75.364113	1.6747582	18	9	0.19565217	12	46	5	12	0.26086956	29	0	14.825487	11.350853	8.0114756	6.1367512	0	366.37698	27	0	19	0	0	0	4	4	0	0	28	19.81119	13.242276	12.863081	8.5705166	0	0.39086518	5.8073549	130	1.6794826	2.0153594	-2.0153594	0.14726752	0.12817927	37.847221	73.929771	6.6995511	8.6190128	0	13.399102	0	66.422241	85.784325	0	3.8753545	9.4210396	67.862099	0	0.75744313	0.62420487	0.20671694	0.24255686	0.37579513	0.035839919	283.17749	233.36507	77.283134	90.682236	140.49466	13.399102	2.0150001	-2.0139999	2.0150001	-2.0139999	0.14739454	0.12810327	0.78264254	0.62420487	0.18151754	0.21735746	0.37579513	0.035839919	292.59851	233.36507	67.862099	81.2612	140.49466	13.399102	0.14739454	0.12810327	23.280613	11.869978	8.0995131	16.069223	8.0660925	5.4401374	4.8005872	53.050274	22.849726	10.052632	1	0	0	1	17	9.4210396	0	0	9.4210396	245.18349	94.660301	0	4.9505	0	34.816208	0	101.87002	3.185575	19.848583	0	176.43184	17.643185	74.922272	10.57155	14.171232	16.663008	101.87002	6.37115	26.158472	176.43184	20.399931	66.652031	116.03	0.77006245	373.85971	475.7757	5.0939999	8.6326857	-207.32135	-1401.0043	117.73124	-9.0949297	9.0949297	-1.60558	88.61483	16.776951	-10.214626	53.539085	0.07429406	-9.5263748	1.9527777	5.5084376	4.1419997	10.763282	63.753712	7.2759242	-207.75877	-1394.8385	136.43811	-9.1305304	9.1305304	-1.6322	1.078923	11193.31	5.5273271	8.2804575	-188.37683	-1370.7513	88.197197	-9.1876802	9.1876802	-1.63114	648.52301	333.03937	315.48364	482.71191	165.8111	671.07428	635.38409	17.555714	35.690247	0.51353514	0.48646486	0.74432504	0.25567496	1.0347733	0.9797402	387.1713	1.0488516	0.018680399	5.0753884	1.8771896	0.69368505	349.3125
0	O=C(Oc1ccc(cc1)C=CC(=O)c1ccccc1)c1ccccc1OC	114.5	16	0.5	1	8	3.8122294	9.1660967	2252	39	18	45	60.032814	1.3340626	18	8	0.17021276	18	47	3	9	0.19148937	26	0	14.793247	13.160254	8.3989534	6.9700847	1	358.39301	27	0	23	0	0	0	0	4	0	0	29	19.062267	15.648053	13.169035	10.082483	0	0.40063059	5.8579812	134	1.336399	1.90501	-1.90501	0.15814748	0.18222135	27.206198	95.902527	0	8.458519	0	0	14.708499	63.483059	122.54904	0	0	0	29.637598	2.503756	0.87145025	0.59863889	0.088191591	0.12854975	0.40136114	0.04035816	317.59933	218.17345	32.141354	46.849854	146.27574	14.708499	1.905	-1.906	1.905	-1.906	0.15800525	0.18205667	0.87145025	0.59863889	0.088191591	0.12854975	0.40136114	0.04035816	317.59933	218.17345	32.141354	46.849854	146.27574	14.708499	0.15800525	0.18205667	21.702734	11.253463	6.5	14.711287	7.5037894	4.2813334	4.0885334	55.690273	25.425726	10.54064	2	0	0	0	19	27.133842	0	0	0	279.41147	45.091568	0	4.8105001	21.999775	13.433075	0	0	57.281158	35.383869	0	247.00458	17.643185	10.486856	10.4201	47.724434	21.999775	0	20.043581	0	247.00458	31.07626	35.383869	52.599998	0.71859354	364.44919	498.74231	5.6139998	4.9282327	-193.90108	-1341.389	-40.169991	-9.2174301	9.2174301	-0.60756999	104.03245	17.79423	0.94466919	60.773586	0.072609812	-3.9689939	1.3054781	4.5775924	0.50843441	19.508955	59.828915	4.1094179	-194.3174	-1328.2557	-53.92857	-9.2378597	9.2378597	-0.38326001	0.7528047	10062.874	5.2988458	4.2468767	-181.02299	-1320.0084	-48.100849	-9.3263502	9.3263502	-0.63387001	666.59552	371.82068	294.77484	598.47046	68.125038	708.31836	561.84082	77.045845	146.47755	0.55779058	0.44220945	0.89780152	0.10219847	1.062591	0.84285122	390.04099	1.0385381	0.040765271	5.3844857	1.5705923	1.0871497	345.09375
0	O=C(C=Cc1ccc(OC(=O)c2occc2)cc1)c1ccccc1	114.5	15	0.46666667	0.875	8	3.712302	8.8184948	1646	31	17	38	51.679714	1.3599925	14	6	0.15000001	17	40	3	7	0.175	20	0	12.715897	11.082904	7.3543992	6.0980763	1	318.328	24	0	20	0	0	0	0	4	0	0	26	16.777811	13.363597	11.720346	8.8409014	0	0.43739632	5.7004399	120	1.3027411	1.8459874	-1.8459874	0.18108368	0.2478385	2.2085397	82.413422	4.2653861	16.917038	0	0	14.708499	63.483059	98.03923	0	0	0	29.637598	2.503756	0.8508805	0.61641663	0.10230348	0.14911953	0.38358334	0.046816036	267.32669	193.66365	32.141354	46.849854	120.51289	14.708499	1.845	-1.847	1.845	-1.847	0.18102981	0.24796969	0.8508805	0.61641663	0.10230348	0.14911953	0.38358334	0.046816036	267.32669	193.66365	32.141354	46.849854	120.51289	14.708499	0.18102981	0.24796969	18.781065	9.6297579	5.7619047	12.22535	6.1396112	3.6188924	3.127454	47.743103	21.052898	9.1965265	2	0	0	0	16	27.133842	0	0	0	231.98598	45.091568	0	4.3948998	10.999887	13.433075	0	0	59.544403	9.5073462	0	231.62465	17.643185	5.2434282	8.9914999	57.231777	10.999887	0	17.063398	0	231.62465	31.07626	0	56.509998	0.73796964	314.17654	431.35648	4.375	4.4591084	-174.81284	-1106.7264	-19.76399	-9.4119701	9.4119701	-0.71676999	73.20401	10.10235	4.3699198	45.002377	0.060045287	-5.4886146	0.58717406	3.5447576	0.16548096	13.907304	40.632458	4.1386881	-175.20639	-1097.1478	-46.638409	-9.3653097	9.3653097	-0.45894	0.86802655	8040.6953	5.0258484	4.1214976	-162.91006	-1087.1028	-37.872459	-9.4737797	9.4737797	-0.74994999	598.51288	320.93607	277.57678	515.10278	83.41008	592.12708	512.68433	43.359283	79.442726	0.53622252	0.46377748	0.86063778	0.13936222	0.98933053	0.85659701	343.58673	1.0238199	0.030712007	5.0293775	1.3482959	0.88139045	310.92188
0	O=C(OC1CC(C)CCC1C(C)C)C(c1ccccc1)C(=O)c1ccccc1	114.5	11	0.45454547	0.83333331	6	3.3177145	9.3662462	1970	44	12	58	71.704887	1.2362912	30	10	0.16666667	12	60	2	10	0.16666667	46	0	17.006319	15.781574	10.317178	9.4691029	1	378.51199	28	0	25	0	0	0	0	3	0	0	30	20.095648	17.38854	13.469234	11.498037	0	0.38983503	5.9068904	142	1.7184831	1.8809959	-1.8809959	0.14754635	0.16523136	78.985489	56.089561	0	8.458519	0	14.708499	0	19.611166	187.49338	0	0	0	27.133842	2.503756	0.8877269	0.59937114	0.075034894	0.11227309	0.40062883	0.037238196	350.63812	236.74214	29.637598	44.346096	158.24207	14.708499	1.8789999	-1.8789999	1.8789999	-1.8789999	0.14795104	0.16551358	0.8877269	0.59937114	0.075034894	0.11227309	0.40062883	0.037238196	350.63812	236.74214	29.637598	44.346096	158.24207	14.708499	0.14795104	0.16551358	22.68	10.857822	6.016376	17.71549	8.3983965	4.6212225	5.3136325	66.40979	36.628208	11.37314	2	0	0	0	23	27.133842	0	0	0	315.44553	25.670774	0	5.6571002	0	13.433075	41.330753	0	43.465755	0	4.4107962	176.43184	56.605217	99.978043	11.11785	58.724319	0	13.232388	17.250595	0	233.03706	13.433075	99.978043	43.369999	0.67525578	394.98422	560.54608	6.6300001	3.6286578	-198.42	-1720.3595	-99.434792	-9.6610298	9.6610298	-0.49072	77.106499	9.3183813	-0.090441518	55.779472	0.06949424	-0.12271085	1.0547718	7.1295424	0.27088919	3.7548373	55.869911	3.5016794	-198.91255	-1691.1273	-67.980072	-9.4962702	9.4962702	-0.53667998	0.59378839	5972.2217	3.972173	3.4295552	-186.714	-1694.2537	-91.711273	-9.7503204	9.7503204	-0.56708002	658.0766	423.95801	234.11856	623.96704	34.109528	796.61713	439.90878	189.83946	356.70834	0.64423811	0.35576189	0.94816786	0.051832158	1.2105235	0.66847658	438.48846	0.95549905	0.18500033	3.4140792	2.415906	1.4684523	396.14062
0	O=C(OC)c1ccc(cc1)CC(C#N)(Cc1ccc(cc1)C(=O)OC)c1ccc(cc1)CC(C)C	114.5	16	0.5	1	8	3.7774029	9.9864664	3946	56	18	66	90.143211	1.3658062	31	16	0.23529412	18	68	2	16	0.23529412	47	1	20.707081	18.626873	11.651418	9.794817	0	469.58099	35	0	30	0	0	0	1	4	0	0	37	25.424074	21.009861	16.795193	12.702675	0	0.32906306	6.2094536	176	1.6644869	2.3666413	-2.3666413	0.12403876	0.13299768	109.86241	97.076454	0	0	0	29.416998	0	83.95771	135.53459	0	17.742489	0	27.133842	5.0075121	0.87827873	0.532646	0.063554123	0.12172129	0.46735397	0.058167167	444.17365	269.37613	32.141354	61.558353	236.35587	29.416998	2.3670001	-2.3699999	2.3670001	-2.3699999	0.12420786	0.1329114	0.87827873	0.532646	0.063554123	0.12172129	0.46735397	0.058167167	444.17365	269.37613	32.141354	61.558353	236.35587	29.416998	0.12420786	0.1329114	29.554419	14.235294	8.2404737	21.571663	10.287112	5.9120107	6.3402891	77.77858	40.297417	13.981165	3	0	0	0	28	44.876331	0	0	0	403.02045	34.424511	0	5.7049942	0	15.490929	21.999775	47.661102	71.24868	127.37296	0	211.71822	0	66.652031	13.5246	69.724205	31.059357	4.4107962	35.715195	0	268.32343	15.490929	137.41977	76.389999	0.69397998	505.73199	676.64917	7.211	5.2897234	-249.59973	-2148.9375	-86.959671	-9.5926905	9.5926905	-0.62914002	108.72569	15.967082	0.59183508	80.717827	0.027798532	-2.7974052	0.98634821	10.387541	2.4973977	0.63909417	80.125992	5.1595459	-250.12976	-2127.313	-55.568481	-9.5896702	9.5896702	-0.76027	0.72722799	13171.017	5.2960782	5.6283007	-232.78362	-2119.2629	-78.339622	-9.7853003	9.7853003	-0.71530998	826.16089	548.57983	277.58112	744.48376	81.677155	1298.4884	657.86719	270.99872	640.62122	0.66401088	0.33598915	0.90113652	0.098863497	1.5717137	0.79629427	527.91522	0.96958262	0.078298539	4.3922763	3.4282207	1.2290413	484.3125
0	O=C(OCC)C=Cc1ccc(N=Cc2ccc(OCCCCCCCCCC)cc2)cc1	114.5	26	0.5	1	13	4.3974133	9.6232939	4451	38	12	69	89.377586	1.2953273	37	18	0.25714287	12	70	3	20	0.2857143	55	0	19.59388	17.921921	11.927835	10.256307	0	435.608	32	0	28	0	0	0	1	3	0	0	33	22.857313	19.735994	15.70704	12.404944	0	0.3448742	6.044394	144	1.4101886	2.0999649	-2.0999649	0.13647452	0.16414212	122.83931	109.04145	0	0	0	14.708499	0	93.140587	128.67648	0	0	0	19.249496	5.0075121	0.92090845	0.49947715	0.04923648	0.079091549	0.50052285	0.029855071	453.69785	246.07408	24.25701	38.965508	246.58926	14.708499	2.102	-2.102	2.102	-2.102	0.13653663	0.16412941	0.92090845	0.49947715	0.04923648	0.079091549	0.50052285	0.029855071	453.69785	246.07408	24.25701	38.965508	246.58926	14.708499	0.13653663	0.16412941	28.23875	18.343195	13.481405	22.186804	14.292939	10.44331	9.909832	77.457344	46.558659	13.391012	2	0	0	0	25	19.249496	0	0	0	412.20334	34.874081	0	7.533	10.999887	7.7454643	52.076462	41.852516	6.37115	16.78553	0	158.78867	168.59042	74.652206	13.391	34.862103	27.785418	0	11.614578	2.7567475	309.7359	67.241165	83.866386	47.889999	0.6592505	492.66333	660.76245	8.4689999	5.7839746	-228.23116	-1700.2136	-96.828308	-9.0446796	9.0446796	-0.56357002	61.362076	13.98646	-2.7128458	54.936565	0.02869153	0.36168826	0.89036465	4.3995676	0.39553201	-12.879576	57.649414	5.6962485	-228.87592	-1684.6364	-82.161819	-8.95961	8.95961	-0.54527003	0.72040063	31938.277	8.5626431	0							920.41608	656.0451	264.37094	866.5976	53.818459	1379.0068	555.7077	391.67416	823.29913	0.71277016	0.28722981	0.94152814	0.058471881	1.498243	0.60375708	544.83228	0.90258068	0.00845032	9.0833473	1.384199	0.83499235	482.625
0	O=[N+]([O-])c1cccc2cccc(C=Nc3ccccc3)c12	114.5	10	0.5	1	5	3.1650784	8.4937277	936	32	16	33	49.958588	1.5138966	12	3	0.085714288	17	35	2	4	0.11428571	16	0	11.139127	9.4282036	6.5079536	5.4373927	0	276.29498	21	0	17	0	0	0	2	2	0	0	23	14.656489	11.372033	10.25402	7.857738	0	0.48250595	5.523562	108	1.596668	1.3111689	-1.3111689	0.21305744	0.19701019	31.209358	64.120758	0	0	0	6.6995511	0	26.718348	98.03923	0	0	0	39.613625	0	0.82615232	0.61700702	0.1486993	0.17384769	0.38299298	0.025148382	220.08769	164.3712	39.613625	46.313175	102.02967	6.6995511	1.312	-1.312	1.312	-1.312	0.21265244	0.19664635	0.82615232	0.61700702	0.1486993	0.17384769	0.38299298	0.025148382	220.08769	164.3712	39.613625	46.313175	102.02967	6.6995511	0.21265244	0.19664635	15.879017	7.5130072	3.8548484	10.318296	4.765727	2.4000635	2.3416278	41.725517	15.694484	8.1471672	1	0	0	0	16	5.6825762	0	0	0	204.8466	47.330151	0	4.4986	0	7.0856161	17.214357	50.935009	3.185575	16.78553	0	199.22096	0	5.513495	8.4298401	7.0856161	16.78553	50.935009	3.185575	10.659424	194.07503	0	17.214357	58.18	0.73946023	266.40088	373.64417	4.691	6.8106942	-147.05122	-990.24469	106.17139	-9.1468897	9.1468897	-1.3026	81.486038	9.1145248	-1.4134111	45.60944	0.086378776	-4.6128144	0.88575453	5.8056502	0.36444023	19.984291	47.02285	6.9564652	-147.24182	-981.53278	111.23077	-9.0034304	9.0034304	-1.40704	1.4109733	2568.2222	3.048806	6.6629586	-134.68414	-967.76086	88.931992	-9.1875496	9.1875496	-1.4500901	473.3941	249.91884	223.47525	399.38788	74.006218	327.89352	293.19952	26.443577	34.693974	0.52792978	0.47207022	0.84366888	0.15633111	0.69264388	0.61935616	289.64471	1.0428686	0.30094597	2.5964074	1.7230393	1.4243513	264.9375
0	Clc1c2OC(Oc2c(Cl)c(Cl)c1Cl)c1ccccc1	114.5	9	0.44444445	0.80000001	5	2.9460437	8.2083998	661	33	12	25	42.480915	1.6992365	6	1	0.037037037	12	27	0	1	0.037037037	15	0	12.316172	6.9641018	6.8467984	3.6993587	0	336.00098	19	0	13	4	0	0	0	2	0	0	21	13.568549	8.154336	9.0922241	5.1498299	0	0.51875818	5.3923173	104	1.7203703	1.2241009	-1.2241009	0.1609664	0.2503593	2.2085397	43.671303	16.917038	11.154908	0	0	0	0	179.60231	0	0	0	0	5.0075121	0.9806332	0.71398777	0.019366805	0.019366805	0.28601226	0	253.55409	184.60982	5.0075121	5.0075121	73.95179	0	1.225	-1.222	1.225	-1.222	0.16081633	0.25040916	0.9806332	0.71398777	0.019366805	0.019366805	0.28601226	0	253.55409	184.60982	5.0075121	5.0075121	73.95179	0	0.16081633	0.25040916	13.959184	5.4131112	2.3801653	14.570239	5.6639643	2.4952207	4.3434377	37.204758	12.071242	7.6678529	0	0	0	0	15	0	0	0	0	232.36629	21.924551	0	5.9709001	21.999775	0	0	0	3.185575	0	0	102.21835	8.5265026	167.08144	7.8392	0	21.999775	0	22.198933	14.002426	88.215919	0	156.59457	18.459999	0.98962533	258.56161	339.52344	5.8080001	2.2407401	-168.29466	-913.62781	-21.10276	-9.3713903	9.3713903	-0.74756998	49.598759	6.1831942	2.2878518	36.403606	0.003935816	-1.3874722	0.87948877	4.0225229	0.016028421	2.1060133	34.115753	3.3379126	-165.12267	-903.80951	-36.67709	-9.6603804	9.6603804	-1.21487	0.21075375	4174.3965	3.5247359	1.5298592	-151.13387	-893.35956	-29.06365	-9.1211996	9.1211996	-0.61335999	489.31946	152.28986	337.0296	473.6604	15.659059	186.55508	411.85016	184.73973	225.29507	0.31122789	0.68877208	0.96799827	0.032001708	0.38125417	0.84167951	281.17764	1.3208073	0.13284835	3.1539507	1.1646742	1.1495636	254.39062
0	O=[N+]([O-])c1ccc2c(c1)C(=O)OC2=O	114.5	7	0.42857143	0.75	4	2.5766551	7.3205919	283	21	6	17	29.122341	1.7130789	3	1	0.055555556	6	18	3	1	0.055555556	9	0	6.7205057	4.2320509	3.6432855	2.2380338	0	193.114	14	0	8	0	0	0	1	5	0	0	15	10.292529	5.0080719	6.5922241	3.1329932	0	0.61744827	4.9068904	74	2.0463824	1.3122996	-1.3122996	0.23025566	0.19714977	24.509808	21.241272	0	0	0	6.6995511	29.416998	12.254904	0	0	0	2.503756	61.064888	0	0.36784545	0.48083571	0.40312114	0.63215452	0.51916426	0.22903343	58.005981	75.823547	63.568645	99.685196	81.86763	36.11655	1.312	-1.313	1.312	-1.313	0.23018293	0.19725819	0.36784545	0.48083571	0.40312114	0.63215452	0.51916426	0.22903343	58.005981	75.823547	63.568645	99.685196	81.86763	36.11655	0.23018293	0.19725819	10.515555	3.8677685	1.8834721	6.9443893	2.462918	1.1661065	1.2216759	21.190378	8.3676214	4.262754	2	0	0	0	6	27.133842	0	0	0	55.870598	72.551353	0	0.90539998	0	22.576544	10.999887	50.935009	54.095581	0	0	52.929554	0	2.7567475	4.2842398	65.809937	0	50.935009	6.37115	2.7567475	52.929554	15.490929	0	89.190002	0.96194685	157.69118	200.7533	1.488	3.0400016	-124.4582	-566.54718	-59.629421	-11.62678	11.62678	-2.4342401	31.826729	14.156167	-5.324779	15.357963	0.0000425	-6.9907093	0.081553079	2.2300813	0.15811887	0.000922487	20.682741	2.9287302	-124.81037	-565.07874	-62.160561	-11.33729	11.33729	-2.4776299	0.63786644	1427.8542	2.719162	2.7858846	-113.65837	-550.85626	-86.986191	-11.51868	11.51868	-2.3802199	332.19287	152.82532	179.36757	113.79054	218.40234	200.50681	235.50961	26.542255	35.002808	0.46004993	0.53995007	0.34254357	0.6574564	0.60358554	0.70895445	169.42934	1.3229817	0.00000337	2.1366436	1.5138556	0.003925187	145.96875
0	O=C(O)C1CCC(OC1(C)C)(C)C(O)C(C)C	114.5	8	0.5	1	4	2.7715471	7.8995013	482	29	0	41	53.514816	1.3052394	24	10	0.24390244	0	41	1	10	0.24390244	40	0	11.357188	9.6462641	6.2100391	5.1158609	0	244.33099	17	0	13	0	0	0	0	4	0	0	17	13.430721	9.7236147	7.5996766	5.1605191	0	0.52255934	5.0874629	88	2.849637	1.6478065	-1.6478065	0.16109575	0.23588732	89.573105	9.1703148	0	0	20.648346	14.708499	0	73.64566	37.495354	0	0	0	13.566921	18.038837	0.75812417	0.51561606	0.11416325	0.24187581	0.48438397	0.12771256	209.88443	142.74677	31.605757	66.962601	134.10027	35.356846	1.645	-1.647	1.645	-1.647	0.16109422	0.23618701	0.75812417	0.51561606	0.11416325	0.24187581	0.48438397	0.12771256	209.88443	142.74677	31.605757	66.962601	134.10027	35.356846	0.16109422	0.23618701	15.058824	4.9382715	3.0625	14.24354	4.65379	2.8776689	3.8992026	42.09103	29.110968	6.4820409	4	0	0	3	12	2.503756	0	0	0	191.53484	14.708499	40.700764	2.0518	25.385227	7.7454643	41.330753	25.385227	8.8215923	0	0	0	37.736813	166.63008	6.4773598	34.862103	25.385227	34.206818	6.4686494	0	37.736813	7.7454643	166.63008	66.760002	0.70521331	276.84705	346.46396	2.3269999	2.9937019	-142.17435	-993.16675	-212.60995	-10.59505	10.59505	0.94230998	52.571903	14.526862	-1.4818804	24.437572	0.026261466	-0.92096102	0.97030836	5.6001835	0.17419581	7.0107164	25.919453	2.9947698	-142.74504	-975.46332	-165.23235	-10.92089	10.92089	0.83332002	0.38439023	2131.4495	2.9535766	2.9586136	-133.86653	-977.96973	-208.38901	-10.89971	10.89971	0.91635001	440.64758	295.3905	145.25708	334.56229	106.08529	485.91736	239.23842	150.13341	246.67896	0.67035544	0.32964459	0.75925142	0.24074858	1.1027347	0.54292464	284.51105	0.9766525	0.24152359	2.4892457	1.5321815	1.223341	250.17188
0	O(C)c1ccc2c[nH0]c(C)cc2c1	114.8	7	0.42857143	0.75	4	2.5712812	7.0909653	238	18	10	24	33.931606	1.4138168	11	3	0.12	11	25	0	3	0.12	14	0	7.7422132	6.8867512	4.1982374	3.1040592	0	173.215	13	0	11	0	0	0	1	1	0	0	14	9.2591486	7.8449349	6.2920251	4.2684216	0	0.64772749	4.8073549	66	1.9414777	0.7800265	-0.7800265	0.10713033	0.44600198	63.447823	42.581608	0	0	0	0	0	57.720928	12.254904	0	0	0	5.6825762	2.503756	0.95555532	0.4243525	0.044444658	0.044444658	0.57564747	0	176.00526	78.162163	8.1863317	8.1863317	106.02943	0	0.77899998	-0.77999997	0.77899998	-0.77999997	0.10783055	0.44615385	0.95555532	0.4243525	0.044444658	0.044444658	0.57564747	0	176.00526	78.162163	8.1863317	8.1863317	106.02943	0	0.10783055	0.44615385	9.5510206	4.0221605	2.0833333	6.7601585	2.7555244	1.3879395	1.4329063	28.596724	15.261277	5.3200989	1	0	0	0	9	5.6825762	0	0	0	153.01744	17.661827	0	2.55182	10.999887	16.78553	0	0	2.7567475	35.383869	0	92.933022	0	38.569443	5.3031998	0	27.785418	0	8.0001755	5.1459289	87.787094	0	68.709885	22.120001	0.68918979	184.19159	251.33134	2.184	2.4980822	-90.475151	-481.23407	6.4421	-8.7798595	8.7798595	-0.52258998	41.698425	6.8927164	-0.93135148	31.55603	0.000196679	-1.9741631	0.32129142	2.9574542	0.015780874	-0.029265082	32.487381	2.6923451	-90.668228	-479.03229	-2.40712	-8.7442799	8.7442799	-0.62462002	0.30788383	1354.5393	2.7964244	2.4288321	-83.61158	-470.24768	0.17001	-8.9172201	8.9172201	-0.63676	386.03403	266.10464	114.39378	362.48083	23.553213	207.29552	89.22715	151.71086	118.06837	0.6893295	0.29633081	0.93898672	0.061013304	0.53698766	0.23113804	202.87073	0.91853178	0.014451748	3.0500016	1.4144704	0.36665723	188.57812
0	OC(C)C(O)c1ccc2cc(OC)ccc2c1	115	10	0.5	1	5	3.0254464	7.8550062	530	26	10	33	44.40715	1.3456712	16	7	0.20588236	11	34	0	7	0.20588236	23	0	9.9214773	8.6188021	5.5541968	4.4254265	0	232.27899	17	0	14	0	0	0	0	3	0	0	18	12.413849	9.7067423	8.1133919	5.8433366	0	0.54234898	5.1699252	86	1.89886	1.4708236	-1.4708236	0.14301065	0.26459289	37.793816	60.282696	4.9049287	0	20.648346	0	0	62.138008	36.764713	0	0	0	0	18.038837	0.83918625	0.48609927	0.074983314	0.16081376	0.5139007	0.085830443	201.88416	116.94156	18.038837	38.687183	123.62978	20.648346	1.471	-1.47	1.471	-1.47	0.14276002	0.26462585	0.83918625	0.48609927	0.074983314	0.16081376	0.5139007	0.085830443	201.88416	116.94156	18.038837	38.687183	123.62978	20.648346	0.14276002	0.26462585	13.432098	5.7600002	3.0625	10.471027	4.4144688	2.3153934	2.7190604	37.714687	19.407312	6.6626582	2	0	0	2	13	0	0	0	0	183.46051	10.962276	27.133842	2.3580999	61.77034	0	6.4686494	0	3.185575	35.383869	0	111.00504	6.4686494	38.569443	6.7251601	0	61.77034	0	21.366301	5.1459289	105.85911	0	68.709885	49.689999	0.71183598	240.57133	326.30969	2.5250001	3.5711391	-128.97273	-774.3819	-103.40734	-8.65306	8.65306	-0.52781999	55.098526	7.7680163	-0.48343748	38.466259	0.008457744	-0.53102034	0.26930332	4.4376559	0.8154735	4.1488366	38.949696	2.7891972	-129.35344	-767.80524	-97.123207	-8.5457296	8.5457296	-0.57563001	0.61299449	2882.9668	3.5230179	3.5674512	-120.81819	-761.42487	-94.077271	-8.7826204	8.7826204	-0.65875	461.90347	304.66812	157.23534	374.28632	87.617157	448.16681	231.13596	147.43279	217.03085	0.65959263	0.34040737	0.81031281	0.18968716	0.9702608	0.50039881	265.40921	0.98319149	0.070352532	3.5139022	1.3550076	0.93202919	236.25
0	[S+2]([O-])([O-])(Oc1ccccc1)c1ccc([N+](=O)[O-])cc1	115	11	0.45454547	0.83333331	6	3.2100725	8.175663	750	27	12	28	51.447422	1.8374079	9	4	0.13793103	12	29	1	4	0.13793103	16	0	10.409352	6.6961522	6.6373024	3.7320509	0	279.272	19	0	12	0	0	0	1	5	0	1	20	13.880469	8.0960121	8.9880009	5.4494896	0	0.5023343	5.321928	96	1.8300837	1.5043803	-1.5043803	0.19816259	0.17171825	32.968327	66.926315	11.512783	0	0	10.884152	0	0	61.274521	0	0	32.016521	38.876144	0	0.67862445	0.51940513	0.2786018	0.32137552	0.48059487	0.042773739	172.68195	132.16719	70.89267	81.776817	122.29158	10.884152	1.506	-1.5039999	1.506	-1.5039999	0.19787517	0.17154256	0.67862445	0.51940513	0.2786018	0.32137552	0.48059487	0.042773739	172.68195	132.16719	70.89267	81.776817	122.29158	10.884152	0.19787517	0.17154256	15.39	6.6352043	4.2314048	12.12464	5.1527753	3.2492709	3.2881868	35.131138	19.486862	6.9014354	2	0	0	0	11	32.016521	0	0	0	150.48909	65.546997	0	2.3625	8.545414	55.257305	8.583149	50.935009	0	1.5507339	0	158.78867	0	8.0001755	6.73522	55.257305	8.545414	52.485741	5.2434282	2.7567475	158.78867	0	8.583149	89.190002	0.88142061	254.45877	316.84305	2.835	2.039727	-158.66026	-899.6145	-42.786739	-9.4677296	9.4677296	-2.0882299	36.836445	8.2095442	-7.373971	29.620728	0.007035651	-9.9010878	0.94598341	2.8145821	0.28366664	-4.7614274	36.994698	3.7361524	-160.28777	-892.172	108.46609	-9.6571503	9.6571503	-2.38557	0.23068543	3875.427	3.7251699	2.4536963	-146.24905	-871.79749	-56.332062	-9.52283	9.52283	-1.91917	472.81302	250.91811	221.89491	322.62451	150.18852	377.88266	333.72995	29.023186	44.152706	0.53069204	0.46930796	0.68235117	0.31764886	0.79922223	0.70583916	265.41086	1.2258853	0.023939399	3.728457	1.4398059	0.57688034	227.8125
0	O=C(CC)C1CCCCC1C(C)(C)C(=O)O	115	7	0.42857143	0.75	4	2.6072812	7.7436104	406	26	0	38	48.453148	1.2750828	22	8	0.21052632	0	38	2	8	0.21052632	36	0	10.453944	9.1902342	6.1696954	5.5378404	0	226.31599	16	0	13	0	0	0	0	3	0	0	16	12.344935	9.3449354	7.4079194	5.6758685	0	0.54356444	5	78	2.8175302	1.2664176	-1.2664176	0.20969541	0.26125413	98.274422	0	8.458519	0	10.324173	14.708499	0	17.402626	73.64566	0	0	0	27.133842	7.7675405	0.7674408	0.48871633	0.13542613	0.23255917	0.51128364	0.097133055	197.78122	125.94967	34.901382	59.934055	131.76561	25.032671	1.267	-1.266	1.267	-1.266	0.20994475	0.26145339	0.7674408	0.48871633	0.13542613	0.23255917	0.51128364	0.097133055	197.78122	125.94967	34.901382	59.934055	131.76561	25.032671	0.20994475	0.26145339	14.0625	5.5576558	3.0297265	12.474	4.8878336	2.6474957	3.8106773	39.955444	25.966555	6.3440943	3	0	0	2	11	13.566921	0	0	0	171.68491	23.167019	27.133842	2.8827	0	13.433075	47.724434	25.385227	8.8215923	0	0	0	94.342026	99.978043	6.21628	47.724434	0	34.206818	0	0	94.342026	13.433075	99.978043	54.369999	0.68902326	257.71527	328.45917	2.4130001	6.1051245	-127.07996	-868.22211	-164.36572	-10.57993	10.57993	0.44362	47.638023	13.91462	-5.7850699	27.77482	0.21086644	-1.2553873	0.62503231	6.4439425	8.5763083	-1.3312572	33.559891	5.5311308	-127.54596	-848.29144	-125.62303	-10.89042	10.89042	0.35326001	1.0677774	1646.5819	2.6973298	6.3677449	-119.78976	-855.59076	-161.31088	-10.69224	10.69224	0.13624001	423.51309	287.51782	135.99527	349.57547	73.937637	364.2851	172.17001	151.52255	192.11507	0.67888767	0.32111233	0.82541829	0.17458169	0.86015069	0.4065282	258.03204	0.95454222	0.2992861	2.1773124	1.7232425	1.1911434	237.09375
0	C=C1C2CC(C(=C(c3ccccc3)c3ccccc3)C2c2ccccc2)C1(C)C	115	10	0.5	1	5	3.0786476	9.4949656	1905	51	18	57	56.987343	0.99977797	28	5	0.081967212	18	61	2	7	0.1147541	41	0	17.306519	17.306519	10.67881	10.67881	0	376.543	29	0	29	0	0	0	0	0	0	0	33	20.009861	20.009861	14.087354	14.087354	0	0.39679351	6.044394	164	1.5005991	1.358582	-1.358582	0.045902207	0.072594218	46.919247	72.511559	0	0	0	0	0	19.744011	245.82872	0	0	0	0	0	1	0.68979299	0	0	0.31020704	0	385.00354	265.57272	0	0	119.43081	0	1.359	-1.358	1.359	-1.358	0.045621783	0.072901323	1	0.68979299	0	0	0.31020704	0	385.00354	265.57272	0	0	119.43081	0	0.045621783	0.072901323	20.877869	8.5014582	3.6512346	15.170792	6.101655	2.5967312	3.1919634	69.710205	30.609797	12.128983	0	0	0	0	29	0	0	0	0	361.03812	0	0	7.3216901	0	0	0	3.185575	18.378317	6.37115	4.4107962	264.64777	18.868406	98.752823	12.1545	0	0	12.007167	20.338671	0	283.51617	0	98.752823	0	0.64044124	385.00354	587.94305	9.1108999	0.56975347	-177.60701	-1685.6462	119.79133	-9.0733099	9.0733099	0.39504999	111.19955	28.417925	0.27430797	62.49733	0.16398844	-1.0142881	-0.20663241	10.195389	0.073951781	10.13155	62.223022	0.099327743	-177.81117	-1666.2273	129.64172	-9.0721798	9.0721798	0.16915999	0.072846182	4793.209	3.5678444	0.53485793	-167.61705	-1665.6323	104.50516	-9.2335596	9.2335596	0.24394999	625.88879	395.59436	230.29443	625.88879	0	537.61273	312.73984	165.29991	224.87286	0.63205212	0.36794788	1	0	0.85895884	0.49967319	431.1763	0.90983319	0.31189844	2.6883166	2.478718	1.5013676	413.85938
0	Brc1ccc(cc1)c1[nH0]c(sc1)NC(=O)c1ccccc1	115	13	0.46153846	0.85714287	7	3.426729	8.4499741	1043	28	17	32	55.946251	1.7483203	11	4	0.11764706	17	34	1	4	0.11764706	16	0	13.317671	8.7735023	7.9735236	4.5207257	0	359.24701	21	1	16	0	0	0	2	1	0	1	23	14.656489	10.53517	10.220346	6.5244045	0	0.48250595	5.523562	108	1.4207296	1.439298	-1.439298	0.17837997	0.2193833	4.4607477	62.520035	0	28.379631	0	12.949531	0	51.228157	119.13033	0	0	5.6825762	13.566921	0.13689101	0.89151019	0.63661069	0.065043025	0.10848983	0.36338934	0.043446809	265.7189	189.74487	19.386389	32.335918	108.30994	12.949531	1.439	-1.439	1.439	-1.439	0.17859624	0.21959694	0.89151019	0.62920082	0.065043025	0.10848983	0.37079918	0.043446809	265.7189	187.53633	19.386389	32.335918	110.51849	12.949531	0.17859624	0.21959694	15.879017	7.5130072	4.260355	13.041821	6.1058345	3.4344187	3.7919619	44.446724	18.533278	9.0631495	2	0	0	1	15	19.249496	0	0	5.6825762	230.11577	32.815708	0	4.8982	0	40.055065	0	0	27.047791	0	0	183.6021	0	77.732529	9.0369196	23.862217	16.78553	0	3.185575	27.508924	174.60468	5.2587838	77.231781	41.990002	0.89800286	298.05481	400.05106	4.5580001	3.7189441	-150.91249	-911.92181	71.139977	-8.6262999	8.6262999	-0.66701001	55.321384	9.7337828	-2.6131611	37.479225	0.028719869	-2.7746871	0.69135433	3.1889811	0.3665958	4.1993184	40.092388	3.3335452	-152.30885	-909.07959	50.456089	-8.9402103	8.9402103	-0.67873001	0.1922379	8703.6475	4.9221411	3.0296946	-139.67287	-887.65485	68.049248	-8.8901997	8.8901997	-0.85680997	563.01373	270.0593	287.53363	522.29639	40.717365	388.61536	413.76089	17.474316	25.14554	0.47966734	0.51070446	0.9276796	0.072320372	0.69024134	0.73490369	322.0639	1.2147623	0.0107317	4.437542	1.574437	0.45970234	295.73438
0	Clc1cc(Cl)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1	115	15	0.46666667	0.875	8	3.63518	10.150248	3962	86	6	40	75.277122	1.8819281	3	10	0.25	6	40	1	10	0.25	33	0	18.390024	7.6547008	9.2723627	3.6547005	0	642.51996	37	0	15	3	17	0	1	1	0	0	37	30.008072	8.3009653	15.964232	4.338335	0	0.30337483	6.2094536	206	3.4967487	4.0442638	-4.0442638	0.11382458	0.078789212	4.5197463	24.269815	0	8.6190128	0	0	37.627407	24.509808	88.745842	0	202.44681	0	13.566921	0.13689101	0.87308145	0.81447047	0.033883236	0.12691854	0.18552953	0.093035303	353.11102	329.40628	13.703812	51.331219	75.03598	37.627407	4.0440001	-4.0450001	4.0440001	-4.0450001	0.11374877	0.078862794	0.87308145	0.81447047	0.033883236	0.12691854	0.18552953	0.093035303	353.11102	329.40628	13.703812	51.331219	75.03598	37.627407	0.11374877	0.078862794	35.027027	10.123967	5.2538819	33.006596	9.523798	4.9363832	8.4958963	46.311378	26.608622	8.6154966	1	0	0	1	33	13.566921	0	0	5.6825762	361.04675	19.649082	0	8.6736002	0	43.797562	23.862217	0	0	0	0	45.788189	0	374.5246	9.1805696	23.862217	254.32193	20.528027	0	31.269318	35.286369	5.2587838	117.44593	29.1	1.3744199	404.44226	467.48447	10.8052	3.6453764	-514.22852	-3529.9827	-803.30957	-9.8689404	9.8689404	-1.19014	69.561409	10.538818	6.9871702	34.970863	0.42787835	2.7059672	1.1574037	3.123441	1.2161086	19.343006	27.983692	3.7930887	-507.4736	-3454.0273	-758.31158	-10.40361	10.40361	-1.80349	0.43246675	14178.4	4.6975379	3.4760833	-464.7803	-3398.8743	-852.50769	-9.6047897	9.6047897	-1.58051	638.63654	66.446739	572.18982	611.32501	27.311571	268.7106	2314.5078	505.74307	2045.7972	0.10404468	0.89595532	0.95723456	0.042765439	0.4207567	3.6241393	403.79428	1.7730038	0.086437181	4.1770549	1.5695304	1.2280625	362.39062
0	O=C(Oc1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1	115	15	0.46666667	0.875	8	3.6670597	8.8251457	1598	33	18	38	51.679714	1.3599925	14	6	0.15000001	18	40	2	6	0.15000001	20	0	12.715897	11.082904	7.3674793	6.1427345	0	318.328	24	0	20	0	0	0	0	4	0	0	26	16.777811	13.363597	11.720346	8.9326534	0	0.43739632	5.7004399	120	1.3454748	1.742939	-1.742939	0.17141631	0.15717566	4.4170794	76.632446	0	0	0	29.416998	0	98.03923	73.529427	0	0	0	32.141354	0	0.80406445	0.64839345	0.10230348	0.19593555	0.35160655	0.093632072	252.61818	203.71001	32.141354	61.558353	110.46652	29.416998	1.7460001	-1.7460001	1.7460001	-1.7460001	0.17124857	0.15693012	0.80406445	0.64839345	0.10230348	0.19593555	0.35160655	0.093632072	252.61818	203.71001	32.141354	61.558353	110.46652	29.416998	0.17124857	0.15693012	18.781065	9.6297579	5.7619047	12.53642	6.304039	3.719332	3.2929199	47.743103	21.052898	9.1819172	2	0	0	0	16	27.133842	0	0	0	225.73601	51.341549	0	4.125	21.999775	15.490929	0	0	54.095581	0	0	247.00458	0	10.486856	8.9243002	47.724434	21.999775	0	16.858006	0	247.00458	15.490929	0	52.599998	0.73796964	314.17654	431.35648	5.0960002	1.9435663	-174.88519	-1129.8004	-58.237759	-9.4609404	9.4609404	-0.42776	84.335854	13.059845	-1.2927784	54.981434	0.062895507	-1.1958356	1.2244887	4.289155	0.086127207	10.718036	56.274212	2.3315055	-175.24406	-1121.1937	-66.673729	-9.1743097	9.1743097	-0.50410998	0.2782543	7433.0703	4.8322201	2.2214541	-162.95959	-1109.4987	-64.210899	-9.4880896	9.4880896	-0.48831999	597.61566	310.14383	287.47186	534.89587	62.719791	541.51111	501.92587	22.671957	39.585236	0.5189687	0.48103133	0.89504993	0.10495004	0.90611929	0.8398807	340.66913	1.021049	0.024164395	5.1606479	1.2907405	0.80221766	311.76562
0	O=[N+]([O-])c1ccc(cc1)C(=O)N1c2cc(cc([N+](=O)[O-])c2CCC1C)CCC(=O)C	115	14	0.5	1	7	3.5346999	9.5415096	2424	51	12	51	84.551697	1.6578765	21	9	0.16981132	12	53	4	9	0.16981132	37	0	16.661009	12.869879	9.5634975	7.2723265	1	411.414	30	0	21	0	0	0	3	6	0	0	32	21.999271	14.26722	14.184448	9.0536804	0	0.37005648	6	156	1.7401803	2.1780586	-2.1780586	0.12693484	0.13999881	110.53593	46.821861	8.458519	0	0	26.348633	0	102.57255	0	0	0	0	94.995941	0	0.68864727	0.50693238	0.24374594	0.31135273	0.49306765	0.067606807	268.38885	197.56848	94.995941	121.34457	192.16495	26.348633	2.181	-2.177	2.181	-2.177	0.12654746	0.14010106	0.68864727	0.50693238	0.24374594	0.31135273	0.49306765	0.067606807	268.38885	197.56848	94.995941	121.34457	192.16495	26.348633	0.12654746	0.14010106	24.638672	10.744802	5.8800001	18.151197	7.8260632	4.2483053	4.7350807	59.074654	29.365347	10.778243	2	0	0	0	18	27.133842	0	0	0	238.28308	109.3688	0	4.0060401	3.1243138	25.117626	27.844185	101.87002	33.418941	37.736813	0	105.85911	37.736813	74.922272	10.97873	61.895664	0	104.99433	13.538693	8.2702427	181.33273	10.946395	66.652031	129.02	0.79442728	389.73343	517.87494	3.8369999	5.1115379	-239.12332	-1814.8398	-18.2463	-9.66996	9.66996	-1.6089799	101.41087	12.873355	-4.2647543	61.250687	0.16043156	-14.81001	2.624891	7.8510303	1.9489529	16.650478	65.515442	4.2757401	-239.72789	-1795.3083	10.24578	-9.9124498	9.9124498	-1.77195	0.99260402	9419.5791	4.7849369	4.8766217	-219.20421	-1777.6979	-36.526451	-9.6188898	9.6188898	-1.66023	659.12579	364.33728	294.78851	434.45367	224.67212	794.61963	641.75458	69.548759	152.86499	0.55275834	0.44724166	0.65913624	0.34086379	1.2055659	0.97364509	408.59207	1.1119766	0.072592326	4.1021919	2.1696548	1.105252	369.98438
0	O=C1C=C(NCCCc2ccccc2)C(=O)c2ccccc12	115.5	13	0.46153846	0.85714287	7	3.4624383	8.5819073	1197	33	12	39	53.933197	1.3829025	17	5	0.12195122	12	41	3	5	0.12195122	26	0	12.21132	10.894823	7.4307394	6.4189377	1	291.35001	22	0	19	0	0	0	1	2	0	0	24	15.363597	12.656489	10.75402	8.6910715	0	0.46637034	5.5849624	112	1.4021595	1.4920419	-1.4920419	0.13704893	0.19249125	55.456623	49.353413	8.6190128	8.458519	8.458519	0	0	19.611166	110.29414	0	0	0	27.270733	0	0.87573391	0.5466572	0.094847426	0.1242661	0.45334283	0.029418673	251.79286	157.17604	27.270733	35.729252	130.34608	8.458519	1.4910001	-1.494	1.4910001	-1.494	0.13682093	0.19210175	0.87573391	0.5466572	0.094847426	0.1242661	0.45334283	0.029418673	251.79286	157.17604	27.270733	35.729252	130.34608	8.458519	0.13682093	0.19210175	16.84375	8.203125	4.3083901	11.734961	5.6076837	2.9048498	2.9911792	47.479481	21.160519	8.766942	2	0	0	1	16	27.133842	0	0	5.6825762	216.62706	23.61659	0	3.17187	18.01075	11.375222	0	18.439579	57.281158	21.625153	0	176.43184	18.868406	0	8.59517	47.724434	0	18.01075	12.313473	0	214.16866	29.8148	0	46.169998	0.70426273	287.52213	413.69504	3.694	2.337285	-152.34749	-993.75446	-2.49631	-8.93433	8.93433	-1.2819999	57.764229	9.0374498	0.79147017	46.885555	0.009511584	-2.134208	0.79725754	3.1273067	0.41875935	-2.0928509	46.094082	1.4387627	-152.61826	-987.27942	0.53636998	-9.3123398	9.3123398	-1.21201	0.046386383	6441.6616	4.7020955	1.4933285	-141.43307	-975.21838	-8.0328703	-9.0534697	9.0534697	-1.36403	558.87292	340.07532	218.79761	490.97165	67.90126	507.05231	326.88361	121.27772	180.16869	0.60850203	0.39149794	0.8785032	0.12149677	0.90727657	0.58489794	323.64462	0.98799342	0.034088567	4.6858106	1.361676	0.86514544	294.89062
0	O=C1c2ccc(OC)cc2CC21CCC(CC2)c1ccc(cc1)C(C)(C)C	115.5	15	0.46666667	0.875	8	3.6400964	9.1749086	1988	48	12	57	67.171608	1.1784493	30	7	0.11666667	12	60	1	7	0.11666667	47	0	16.970833	16.154337	10.145283	9.3287859	0	362.513	27	0	25	0	0	0	0	2	0	0	30	19.233841	17.526733	12.821447	11.128741	0	0.41024774	5.9068904	152	1.3186744	1.4784554	-1.4784554	0.11486521	0.23531534	112.51392	51.112381	0	8.458519	0	0	0	86.896896	105.26265	0	0	0	13.566921	2.503756	0.95774376	0.54752034	0.042256221	0.042256221	0.45247966	0	364.24435	208.23022	16.070677	16.070677	172.08482	0	1.482	-1.478	1.482	-1.478	0.11470985	0.23545332	0.95774376	0.54752034	0.042256221	0.042256221	0.45247966	0	364.24435	208.23022	16.070677	16.070677	172.08482	0	0.11470985	0.23545332	20.280001	7.679584	3.8959417	16.277859	6.1086931	3.0782871	3.6828315	65.607788	35.670212	10.994278	1	0	0	0	23	13.566921	0	0	0	324.62842	19.420795	0	6.0756698	10.999887	5.6876111	0	0	36.604515	54.252274	4.4107962	123.50229	75.473625	105.22147	10.98125	23.862217	10.999887	0	22.396524	0	217.84431	5.6876111	135.36191	26.299999	0.6645869	380.31503	545.47119	5.9679999	2.4624145	-184.52019	-1495.7864	-56.64333	-9.1841898	9.1841898	-0.27094999	97.475517	19.005121	-0.41733271	59.48204	0.023399865	-0.32833689	0.58523858	8.8100595	0.07834892	9.5696592	59.899372	2.5843689	-184.95642	-1480.3616	-36.023571	-9.1603003	9.1603003	-0.43053001	0.22596551	9476.6855	5.1128898	2.3534026	-173.99835	-1474.8407	-61.59687	-9.34764	9.34764	-0.34862	665.5426	466.50977	199.03284	628.90088	36.641747	691.36749	294.17053	267.47693	397.19693	0.70094651	0.29905349	0.94494456	0.055055451	1.0388027	0.44200104	416.80255	0.9319849	0.036512569	5.21417	1.4870788	0.99633723	388.96875
0	s1c2CCCCc2c(c1N)C(=O)OCC	115.5	8	0.5	1	4	2.6807773	7.5275254	348	22	5	30	48.54961	1.6183203	15	5	0.16129032	5	31	1	5	0.16129032	25	0	9.6541252	7.0355339	6.124557	3.9142137	0	225.312	15	0	11	0	0	0	1	2	0	1	16	10.836499	7.4222851	7.236382	4.3569369	0	0.59002918	5	76	2.0356441	1.2436677	-1.2436677	0.23691761	0.25061777	46.919247	25.690605	17.238026	19.760618	0	14.708499	0	64.43708	4.1846013	0	0	0	13.566921	9.1548758	0.82643878	0.42355224	0.10535911	0.17356122	0.57644773	0.068202108	178.23018	91.343483	22.721796	37.430294	124.31699	14.708499	1.243	-1.2460001	1.243	-1.2460001	0.23732904	0.25040129	0.82643878	0.42355224	0.10535911	0.17356122	0.57644773	0.068202108	178.23018	91.343483	22.721796	37.430294	124.31699	14.708499	0.23732904	0.25040129	11.484375	4.8884296	2.24	10.390136	4.3888888	1.9985448	3.0400767	34.965897	20.892105	6.2350192	1	0	0	1	10	13.566921	0	0	17.742489	143.0632	25.887869	0	2.38574	32.897186	7.7454643	10.999887	20.926258	31.591768	37.736813	0	0	37.736813	65.533279	6.1329899	34.862103	0	0	7.7295513	0.92957383	108.37081	28.671722	64.603706	52.32	0.77183867	215.66048	291.91592	2.3039999	3.0992672	-115.27108	-686.74951	-83.318298	-8.38305	8.38305	-0.12416	26.900471	11.927933	2.0123417	18.916265	0.006106075	0.31312221	-0.87192005	3.0192406	6.6330996	-6.0971527	16.903923	2.5965216	-117.08643	-683.50299	-76.531242	-8.9674902	8.9674902	-0.53889	0.2566759	1923.0276	2.9214644	1.9765224	-107.13658	-672.09253	-66.986656	-8.6378899	8.6378899	-0.55355	430.69656	339.15326	91.543297	396.14969	34.546879	421.5675	114.06295	247.60995	307.50455	0.78745294	0.21254709	0.91978836	0.080211647	0.97880399	0.26483369	244.84663	1.0513246	0.060551953	3.1106656	1.5549327	0.76545095	214.3125
0	Brc1oc(cc1)C=C1C(=O)OC(OC1=O)(C)C	115.5	9	0.44444445	0.80000001	5	2.9414842	7.8712215	517	23	5	26	44.018719	1.6930276	9	3	0.11111111	5	27	3	4	0.14814815	19	0	10.737253	6.7320509	5.6030073	2.9880338	0	301.09198	17	1	11	0	0	0	0	5	0	0	18	12.629392	7.5080719	7.8718104	3.7996597	0	0.54234898	5.1699252	90	1.9307933	1.575819	-1.575819	0.19175303	0.28481492	25.592316	12.796158	10.667059	9.6107321	0	0	29.416998	117.88492	0	0	0	0	32.141354	2.503756	0.73375493	0.63392186	0.14398669	0.2662451	0.36607814	0.12225841	176.55118	152.53003	34.645111	64.062111	88.083267	29.416998	1.574	-1.576	1.574	-1.576	0.19186786	0.28489849	0.73375493	0.63392186	0.14398669	0.2662451	0.36607814	0.12225841	176.55118	152.53003	34.645111	64.062111	88.083267	29.416998	0.19186786	0.28489849	13.432098	4.9382715	3.2632675	11.617804	4.2298942	2.7735808	2.8907106	32.421139	18.792864	6.2245388	2	0	0	0	8	27.133842	0	0	0	153.18431	53.888973	0	2.3348999	0	15.490929	69.724205	0	5.4488211	12.692922	0	40.604717	17.643185	112.60612	6.1371999	79.231552	0	0	8.6343956	5.3183503	35.286369	33.134113	112.60612	65.739998	1.0021397	240.6133	300.44913	3.0339999	4.0889049	-151.14821	-819.15485	-122.09917	-9.5980101	9.5980101	-1.6768399	34.150925	15.722651	-9.3721199	8.747036	0.059285991	-3.1464832	-0.87151146	1.2695074	0.30215558	9.2239561	18.119156	4.0290179	-151.37566	-814.21863	-143.11484	-9.6739902	9.6739902	-1.50772	0.9345032	4149.1763	3.7121997	3.6235592	-141.46603	-805.14801	-136.78239	-9.64575	9.64575	-1.58939	453.71783	194.64983	259.06802	344.3605	109.35735	306.37885	408.2912	64.418182	101.91236	0.42901075	0.57098925	0.75897497	0.24102502	0.67526293	0.8998791	255.10686	1.3491485	0.083892114	3.0551741	1.2324821	0.88490474	223.17188
0	ON=C(C=Cc1ccccc1)c1ccccc1	115.5	10	0.5	1	5	3.1012123	7.8573198	572	21	12	30	40.497643	1.3499215	13	4	0.12903225	12	31	2	6	0.19354838	17	0	9.3226309	8.4282036	5.4056578	4.9820509	0	223.27499	17	0	15	0	0	0	1	1	0	0	18	11.924439	10.217332	8.3981781	7.2828231	0	0.54234898	5.1699252	80	1.7118388	1.0935798	-1.0935798	0.22552849	0.24272086	2.2085397	57.884182	0	0	10.324173	0	0	14.463444	134.80394	10.885262	0	0	11.166143	0	0.91109997	0.70870292	0.04619154	0.088900059	0.29129705	0.042708516	220.24538	171.31879	11.166143	21.490316	70.416893	10.324173	1.094	-1.092	1.094	-1.092	0.22577697	0.24267399	0.91109997	0.70870292	0.04619154	0.088900059	0.29129705	0.042708516	220.24538	171.31879	11.166143	21.490316	70.416893	10.324173	0.22577697	0.24267399	13.432098	7.4380164	4.3017831	8.8478317	4.7574673	2.6871679	2.4760747	36.97031	14.211691	7.0345807	2	0	0	1	14	10.885262	0	0	0	194.11902	6.6995511	16.965525	3.5783	0	2.7567475	25.604103	0	6.37115	19.399862	0	194.07503	17.643185	0	7.1083798	0	19.399862	25.604103	6.37115	0	194.07503	20.399931	0	32.59	0.68056357	241.73569	328.07367	4.3109999	0.50120753	-113.78516	-671.64124	68.092857	-8.9663601	8.9663601	-0.22119001	58.684578	4.5889168	1.0367928	40.926384	0.061275758	-2.7969975	1.0835365	3.0817699	0.072112575	8.9426918	39.889591	0.62883705	-113.97113	-666.42419	57.459579	-8.9440699	8.9440699	-0.25793001	0.12972945	2788.5405	3.5340154	0.72194809	-105.38207	-656.68744	73.634232	-9.1773701	9.1773701	-0.41080999	470.59671	252.71278	217.88393	421.40491	49.191814	276.4678	237.92924	34.828861	38.538544	0.53700501	0.46299499	0.89546925	0.10453072	0.58748347	0.50559056	264.04047	0.96226263	0.026152572	3.4740827	1.7026274	0.56182021	232.03125
0	O=[N+]([O-])c1ccc(cc1)CC#N	115.5	8	0.5	1	4	2.7351544	6.8169379	215	14	6	18	31.548876	1.7527152	6	3	0.16666667	6	18	1	3	0.16666667	10	1	6.2274318	4.5165076	3.340836	2.5284741	0	162.14799	12	0	8	0	0	0	2	2	0	0	12	8.9746914	5.3973413	5.736382	3.5412414	0	0.65002245	4.5849624	54	2.2332346	0.84848416	-0.84848416	0.31956068	0.30446011	33.040581	50.090397	0	0	0	6.6995511	0	2.2085397	24.509808	0	17.742489	0	33.931049	0	0.75847095	0.46600142	0.20170349	0.24152905	0.53399855	0.039825555	127.59181	78.391884	33.931049	40.6306	89.830528	6.6995511	0.85000002	-0.847	0.85000002	-0.847	0.31882352	0.3046045	0.75847095	0.46600142	0.20170349	0.24152905	0.53399855	0.039825555	127.59181	78.391884	33.931049	40.6306	89.830528	6.6995511	0.31882352	0.3046045	10.083333	4.8888888	3.1141868	6.3815556	2.94784	1.8067267	1.5676504	21.884758	8.4752417	4.3702269	1	0	0	0	8	17.742489	0	0	0	105.57855	40.6306	0	1.660854	0	7.0856161	0	98.596107	3.185575	18.868406	0	70.572739	0	2.7567475	4.2413402	7.0856161	31.059357	50.935009	19.787321	2.7567475	89.441139	0	0	69.610001	0.80021214	168.22241	202.63126	1.589	4.7255158	-93.55793	-422.59866	51.23241	-10.79535	10.79535	-1.36554	27.048107	3.2858334	-1.311365	20.492464	0.005317735	-6.2587242	0.64261502	2.1220362	0.096447483	0.4998405	21.803829	4.7350812	-93.721764	-420.73495	65.39949	-10.54687	10.54687	-1.53808	1.0996817	1266.9073	2.795224	4.8285208	-84.475677	-409.125	44.634651	-10.88705	10.88705	-1.48882	346.79956	187.40016	159.3994	260.43631	86.363258	159.29015	135.01129	28.000765	24.278849	0.54037023	0.45962977	0.75097072	0.24902931	0.4593147	0.3893064	177.52309	1.0646837	0.07125771	2.3444676	1.2598459	0.62583548	152.29688
0	O=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)OC)C4(C)C(OC(=O)C)CC32)C1)C	115.8	17	0.47058824	0.8888889	9	3.6956301	9.9769039	3584	67	0	81	103.05278	1.2722565	46	15	0.17857143	0	84	3	15	0.17857143	81	0	22.63936	20.189871	13.914713	11.810316	1	490.681	35	0	29	0	0	0	0	6	0	0	38	25.543242	20.421921	16.500111	12.019711	0	0.33549348	6.2479277	192	1.5648723	2.4916775	-2.4916775	0.10511564	0.12783433	246.07515	31.136787	0	0	0	44.125496	0	78.311821	56.243034	0	0	0	40.700764	7.5112681	0.81682855	0.36255765	0.095638998	0.18317147	0.63744235	0.087532476	411.76678	182.76688	48.212032	92.337532	321.33743	44.125496	2.4920001	-2.4909999	2.4920001	-2.4909999	0.10513644	0.12806103	0.81682855	0.36255765	0.095638998	0.18317147	0.63744235	0.087532476	411.76678	182.76688	48.212032	92.337532	321.33743	44.125496	0.10513644	0.12806103	28.01939	11.00654	5.3065081	25.872786	10.138696	4.8795385	7.494751	86.524475	58.909523	13.525778	3	0	0	0	26	40.700764	0	0	0	370.95389	51.636765	0	5.7079	0	23.236393	117.52361	0	26.464777	35.383869	0	0	188.68405	166.63008	13.2122	104.58631	0	26.464777	12.937299	0	188.68405	23.236393	202.01395	78.900002	0.69869852	504.10431	702.27856	6.3559999	6.6931806	-271.98773	-2776.3748	-308.66934	-10.51383	10.51383	0.85870999	138.14383	45.079754	-4.4895701	59.053875	0.04780155	-4.7977571	1.0386099	14.44419	0.14614689	18.479601	63.543446	5.66641	-272.89584	-2724.3223	-216.78433	-11.11747	11.11747	0.69786	1.2346083	10726.284	4.6754675	6.243135	-256.30457	-2749.8303	-302.53415	-10.65284	10.65284	0.75226003	734.78888	552.24176	182.54707	590.21576	144.57312	1376.1865	454.72476	369.69473	921.46179	0.75156528	0.24843472	0.80324537	0.19675465	1.8729006	0.61885089	530.34656	0.97167557	0.19376813	3.7537999	2.1734898	1.6523889	504.98438
0	O=C1OC(=O)c2c1cccc2C	115.8	5	0.40000001	0.66666669	3	2.1544609	6.9005852	172	18	6	18	26.264662	1.4591479	6	1	0.052631579	6	19	2	1	0.052631579	11	0	6.4567957	5.2320509	3.5605135	2.7440169	0	162.144	12	0	9	0	0	0	0	3	0	0	13	8.7151785	6.0080719	5.6983771	3.7271802	0	0.68129086	4.7004399	64	2.1706338	0.99657154	-0.99657154	0.30324456	0.25960952	12.796158	17.213238	0	0	0	0	29.416998	33.211121	24.509808	0	0	2.503756	27.133842	0	0.59767944	0.59514648	0.20191173	0.40232059	0.40485352	0.20040886	87.730324	87.358528	29.637598	59.054596	59.426395	29.416998	0.99800003	-0.99800003	0.99800003	-0.99800003	0.30260521	0.25951904	0.59767944	0.59514648	0.20191173	0.40232059	0.40485352	0.20040886	87.730324	87.358528	29.637598	59.054596	59.426395	29.416998	0.30260521	0.25951904	8.5917158	3.0470915	1.3313609	5.8155122	1.9800785	0.83757329	0.95959753	22.246758	10.391242	4.2495718	2	0	0	0	7	27.133842	0	0	0	83.459549	31.920755	0	1.30562	0	15.490929	10.999887	0	57.281158	0	0	52.929554	0	33.326015	4.0925002	58.724319	0	0	9.5567245	0	52.929554	15.490929	33.326015	43.369999	0.80556262	146.78493	201.28044	1.812	6.4005828	-95.19931	-442.14865	-76.954132	-10.49209	10.49209	-1.3836	28.351198	12.672456	-1.6907785	14.776715	0.0000637	-2.1759639	-0.7079457	1.691026	1.1277423	-0.081116594	16.467493	6.0766191	-95.463448	-441.21155	-89.902344	-10.38494	10.38494	-1.40931	0.7594834	838.74792	2.2743919	5.7915807	-88.441658	-432.68573	-91.89698	-10.46952	10.46952	-1.35198	322.39432	164.59583	157.79851	199.20261	123.19172	164.26663	157.48291	6.797317	6.7837224	0.51054192	0.48945808	0.61788499	0.38211504	0.50952083	0.48847917	165.29001	1.0949895	0.023659477	1.929794	1.6575085	0.2968339	148.07812
0	c1ccc2c(c1)Cc1ccccc12	116	6	0.33333334	0.5	4	2.3871365	7.1120486	219	19	12	23	22.716928	0.98769253	10	0	0	12	25	0	0	0	13	0	7.3259091	7.3259091	4.6118073	4.6118073	0	166.22299	13	0	13	0	0	0	0	0	0	0	15	8.6733618	8.6733618	6.4494896	6.4494896	0	0.67461002	4.9068904	72	1.788191	0.56829685	-0.56829685	0.1097496	0.10814071	8.5307722	34.123089	0	0	0	0	0	17.535471	98.03923	0	0	0	0	0	1	0.73042881	0	0	0.26957119	0	158.22856	115.57471	0	0	42.653858	0	0.56800002	-0.56699997	0.56800002	-0.56699997	0.10915493	0.10758378	1	0.73042881	0	0	0.26957119	0	158.22856	115.57471	0	0	42.653858	0	0.10915493	0.10758378	8.3199997	3.2925169	1.3333334	5.541719	2.1096282	0.82630974	0.89930511	29.54793	10.93207	5.4437518	0	0	0	0	13	0	0	0	0	151.11061	0	0	3.2577701	0	0	0	0	6.37115	18.868406	0	147.51663	0	0	5.4684	0	0	0	6.37115	6.37115	160.01389	0	0	0	0.65345156	158.22856	254.37692	4.1128998	0.36332631	-78.104561	-437.07639	54.404289	-8.7060499	8.7060499	-0.2209	45.161125	18.698917	0.30275378	25.814695	0.00000284	-0.21868791	-1.7475498	3.4554534	0.006646487	-1.0603926	25.51194	0.094599158	-78.165604	-435.34174	45.029209	-8.6022701	8.6022701	-0.37386999	0.034795243	1085.5695	2.5555434	0.36651602	-73.437889	-428.09708	49.07349	-8.8360796	8.8360796	-0.34376001	368.68021	197.11916	171.56105	368.68021	0	111.96368	97.275116	25.558105	14.688565	0.53466159	0.46533838	1	0	0.30368781	0.26384687	193.49937	0.89142549	0.010784192	2.5698395	1.5964677	0.26687002	186.46875
0	O=C1CCC2(C)C(CCC3C4=CCCC4(C)CCC32)C1	116	9	0.44444445	0.80000001	5	2.871006	8.3704844	699	40	0	48	52.761639	1.0992008	28	2	0.039215688	0	51	2	2	0.039215688	49	0	13.081611	12.673362	8.7511663	8.5470419	0	272.43201	20	0	19	0	0	0	0	1	0	0	23	13.957819	12.957819	9.5284405	8.9510899	0	0.51481563	5.523562	120	1.6238072	0.97076327	-0.97076327	0.13769417	0.30635747	132.56805	4.2653861	8.458519	0	0	0	0	60.909191	51.958797	0	0	0	13.566921	0	0.95007145	0.46530148	0.049928524	0.049928524	0.53469855	0	258.15994	126.43491	13.566921	13.566921	145.29196	0	0.97100002	-0.97100002	0.97100002	-0.97100002	0.13800205	0.30587023	0.95007145	0.46530148	0.049928524	0.049928524	0.53469855	0	258.15994	126.43491	13.566921	13.566921	145.29196	0	0.13800205	0.30587023	13.648394	4.4967132	1.8888888	12.495752	4.0968533	1.7147754	2.5596633	52.912205	31.567797	8.155529	1	0	0	0	18	13.566921	0	0	0	225.73601	8.458519	0	4.9084001	0	5.6876111	23.862217	0	13.232388	3.185575	0	17.643185	169.81564	66.652031	8.1327	23.862217	0	13.232388	3.185575	0	187.45883	5.6876111	66.652031	17.07	0.65215176	271.72687	417.74326	3.421	3.0922019	-136.16765	-1113.7339	-63.838829	-9.2782402	9.2782402	0.92366999	70.638786	18.341297	-1.5700662	36.555141	0.33765534	-3.3745508	0.29568446	8.332756	0.027461851	6.7762561	38.125206	2.6725962	-136.53265	-1096.34	-26.04137	-9.6528397	9.6528397	0.71950001	0.5544579	2996.5249	3.316499	2.9148493	-129.1447	-1097.5167	-63.432011	-9.4577103	9.4577103	0.84513003	482.38779	368.11014	114.27764	446.24176	36.146027	357.43494	110.96358	253.83249	246.47134	0.76310003	0.23689996	0.9250685	0.074931473	0.74097013	0.23002985	307.87421	0.92782289	0.14992473	2.9286246	1.5903726	1.1339668	293.625
0	O=[N+]([O-])c1cccc2c1CC2=O	116	6	0.5	1	3	2.3758802	6.8732433	185	16	6	17	29.122341	1.7130789	5	1	0.055555556	6	18	2	1	0.055555556	10	0	6.1111159	4.4391575	3.4940031	2.7011237	0	163.132	12	0	8	0	0	0	1	3	0	0	13	8.7151785	5.1378284	5.6983771	3.6329932	0	0.68129086	4.7004399	64	2.0249369	0.91357225	-0.91357225	0.30138275	0.31929055	33.904068	16.824192	0	8.458519	0	6.6995511	0	0	24.509808	0	0	0	47.497971	0	0.60696274	0.52219617	0.3444525	0.39303723	0.47780383	0.048584752	83.696587	72.007774	47.497971	54.197521	65.88633	6.6995511	0.91399997	-0.91399997	0.91399997	-0.91399997	0.30087528	0.31947485	0.60696274	0.52219617	0.3444525	0.39303723	0.47780383	0.048584752	83.696587	72.007774	47.497971	54.197521	65.88633	6.6995511	0.30087528	0.31947485	8.5917158	3.0470915	1.3313609	5.7455287	1.9535875	0.82546198	0.93536609	20.919966	7.6800351	4.0820527	1	0	0	0	7	13.566921	0	0	0	71.679092	49.089119	0	1.33357	0	12.773228	0	50.935009	30.233366	18.868406	0	52.929554	0	2.7567475	4.11309	30.947832	0	50.935009	6.37115	2.7567475	71.797958	5.6876111	0	62.889999	0.86352938	137.8941	188.91309	1.472	3.5961328	-97.816765	-440.65057	39.871861	-10.57153	10.57153	-1.38366	39.655552	22.443026	-2.8388984	17.11685	0.0000268	-5.9659014	-2.4426913	2.8397732	0.031198818	-0.30143189	19.95575	3.8580725	-98.073181	-439.55652	30.186819	-10.46675	10.46675	-1.51838	0.76859528	938.08405	2.3980117	3.6287613	-89.481125	-427.63864	13.49826	-10.59979	10.59979	-1.4102401	321.05536	171.76416	149.2912	201.81474	119.24062	156.99245	136.45215	22.472971	20.540297	0.5349986	0.4650014	0.62859797	0.37140203	0.48898873	0.42501128	161.69548	1.1717675	0.028280742	1.8234508	1.7006047	0.30664751	139.21875
0	O=C1CC(c2ccccc21)C(=O)O	116	6	0.5	1	3	2.374434	7.1226959	223	19	6	21	30.264498	1.4411665	8	2	0.090909094	6	22	2	2	0.090909094	14	0	6.8575683	5.5938582	4.0483575	3.4165022	0	176.17099	13	0	10	0	0	0	0	3	0	0	14	9.4222851	6.4222851	6.1983771	4.4663267	0	0.64772749	4.8073549	68	2.1054752	1.1418523	-1.1418523	0.23427297	0.28970778	23.706011	17.061544	0	8.458519	10.324173	14.708499	0	2.2085397	49.019615	0	0	0	27.133842	7.7675405	0.62631899	0.53700644	0.21760556	0.37368101	0.46299359	0.15607543	100.45423	86.129539	34.901382	59.934055	74.258743	25.032671	1.143	-1.141	1.143	-1.141	0.2344707	0.2900964	0.62631899	0.53700644	0.21760556	0.37368101	0.46299359	0.15607543	100.45423	86.129539	34.901382	59.934055	74.258743	25.032671	0.2344707	0.2900964	9.5510206	3.6300001	1.6460905	6.6865039	2.4570539	1.0824592	1.2637769	25.340343	10.661656	4.7063665	3	0	0	2	8	13.566921	0	0	0	85.668091	23.167019	27.133842	1.4412	0	13.433075	23.862217	25.385227	30.233366	0	4.4107962	70.572739	18.868406	0	4.5766301	47.724434	0	25.385227	10.781946	0	89.441139	13.433075	0	54.369999	0.78798878	160.38829	223.57043	0.98900002	5.119832	-101.97291	-506.96277	-92.303238	-10.11784	10.11784	-0.69176	26.46505	8.8568192	-1.7005137	15.515417	0.028142637	-6.0630283	-0.093904652	1.8059129	1.7339085	0.35266185	17.215931	4.9206743	-102.25244	-504.47989	-97.198097	-9.9599895	9.9599895	-0.78393	0.83400643	1048.1736	2.4392111	4.8986902	-94.931747	-496.29849	-100.1917	-10.15975	10.15975	-0.72772998	346.42703	184.62302	161.804	223.10983	123.3172	211.02411	184.61838	22.819012	26.405739	0.53293478	0.46706519	0.64403123	0.35596877	0.60914451	0.53292137	183.91075	1.0545214	0.10128014	2.0692885	1.5884961	0.65854156	167.0625
0	FC(F)(F)c1ccc(cc1)C(=O)c1ccccc1	116	10	0.5	1	5	3.1292593	8.0146084	642	26	12	27	41.794781	1.5479548	9	3	0.10714286	12	28	1	3	0.10714286	15	0	9.2382946	7.6961522	5.2531219	4.4820509	0	250.21899	18	0	14	0	3	0	0	1	0	0	19	13.173362	9.1733618	8.4821815	6.4048314	0	0.52150291	5.2479277	92	1.8253818	1.2697661	-1.2697661	0.32873881	0.22575347	4.4170794	40.597015	0	8.458519	0	0	9.0455017	24.509808	85.784325	0	35.725906	0	13.566921	0	0.89819044	0.7185201	0.061083343	0.10180957	0.2814799	0.04072623	199.49266	159.58696	13.566921	22.612423	62.518116	9.0455017	1.267	-1.2690001	1.267	-1.2690001	0.32912391	0.22616233	0.89819044	0.7185201	0.061083343	0.10180957	0.2814799	0.04072623	199.49266	159.58696	13.566921	22.612423	62.518116	9.0455017	0.32912391	0.22616233	14.409972	5.9698215	3.75	9.9012442	4.002183	2.4683895	2.2014773	33.114136	14.405863	6.3462329	1	0	0	0	16	13.566921	0	0	0	193.67348	8.458519	0	4.2479	0	5.6876111	0	0	33.418941	0	7.7595162	158.78867	0	44.880341	6.1435499	23.862217	44.880341	7.7595162	9.5567245	0	158.78867	5.6876111	0	17.07	0.82496738	222.10507	303.30774	4.3557601	3.5220003	-160.09604	-826.22961	-134.48798	-10.1229	10.1229	-0.99120998	50.783443	3.0835388	2.3968358	36.623051	0.019947797	-1.897398	0.9043256	2.7837839	0.080175146	7.3687973	34.226212	3.8654394	-159.44081	-819.47839	-129.07574	-9.8553801	9.8553801	-1.10873	0.50589156	3221.156	3.5879447	3.3269057	-147.95547	-799.66144	-139.53638	-10.18737	10.18737	-1.06873	437.46219	178.2534	259.20877	407.7186	29.743591	225.84706	328.93594	80.955368	103.08887	0.4074716	0.5925284	0.93200874	0.067991227	0.51626652	0.75191855	245.29871	1.1169711	0.066560403	3.2602856	1.3387024	0.84113097	224.01562
0	Clc1ccc(cc1)c1occ(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1sccc1	116	11	0.45454547	0.83333331	6	3.2517772	9.369627	1863	46	22	41	69.315247	1.6906159	13	5	0.11363637	22	44	1	5	0.11363637	21	0	16.72193	11.505553	10.981189	6.2260675	0	428.91599	28	0	21	1	0	0	0	4	0	2	31	19.725405	13.811191	13.4812	8.9326534	0	0.39893496	5.9541965	152	1.5709885	2.4536238	-2.4536238	0.12883624	0.19002613	35.503479	46.919247	22.770269	30.427677	8.458519	4.1846013	4.1846013	53.204216	97.369263	14.230966	0	0	13.566921	34.520279	0.82231641	0.58272189	0.13162313	0.17768356	0.41727808	0.046060435	300.42511	212.89165	48.0872	64.914925	152.44839	16.827723	2.4549999	-2.4530001	2.4549999	-2.4530001	0.1287169	0.18997146	0.82231641	0.58272189	0.13162313	0.17768356	0.41727808	0.046060435	300.42511	212.89165	48.0872	64.914925	152.44839	16.827723	0.1287169	0.18997146	21.240376	9.0133333	4.396462	17.386385	7.3200006	3.5505321	4.5452981	56.816311	26.26169	11.368929	3	0	0	0	21	45.583443	0	0	0	284.56967	25.933594	0	5.7515998	0	53.859299	6.8792672	0	28.406193	12.608814	0	241.93246	0	70.426331	10.91393	81.541252	0	3.1014678	4.5439763	12.135002	229.79747	5.6876111	77.305595	64.349998	0.8551352	365.34006	501.57681	5.0650001	3.896409	-212.8159	-1592.0616	0.42613	-9.4084301	9.4084301	-0.62926	52.175591	10.230607	-5.5305014	27.374268	0.044628993	-12.147337	-1.0669938	3.2361271	3.3660798	12.356956	32.90477	4.7547941	-215.07628	-1576.8995	102.79519	-9.7302504	9.7302504	-1.3858	1.4687537	6769.9214	3.9728823	3.8474669	-197.21158	-1551.9235	-5.2461901	-9.6276302	9.6276302	-0.79082	617.69879	315.17877	302.51999	542.995	74.703796	773.76392	742.08154	12.658783	31.682354	0.51024675	0.48975328	0.8790611	0.12093887	1.2526557	1.2013648	400.70758	1.1726526	0.1109653	3.4065928	2.2463512	1.1347857	365.76562
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc2ccccc2c1)c1cccc2ccccc21	116	14	0.5	1	7	3.5439699	10.093327	3686	66	31	55	82.057442	1.4919535	19	5	0.083333336	33	60	1	5	0.083333336	26	0	19.774607	16.469656	12.836609	9.7974348	0	489.55099	36	0	30	0	0	0	1	4	0	1	41	24.700096	19.785881	17.536842	14.065646	0	0.34029734	6.3575521	202	1.2568454	2.6916826	-2.6916826	0.12529773	0.17320672	28.926888	81.042336	0	0	8.458519	19.342672	4.1846013	21.089062	213.47652	0	0	0	13.566921	37.918884	0.80497581	0.66833436	0.12029213	0.19502418	0.33166564	0.074732043	344.53482	286.05139	51.485802	83.471596	141.95502	31.985792	2.6900001	-2.6889999	2.6900001	-2.6889999	0.12527882	0.17329863	0.80497581	0.66833436	0.12029213	0.19502418	0.33166564	0.074732043	344.53482	286.05139	51.485802	83.471596	141.95502	31.985792	0.12527882	0.17329863	26.234385	11.238889	5.1579232	18.452	7.8192048	3.5611577	4.0077767	72.677071	30.120934	14.127159	4	0	0	0	27	56.468704	0	0	0	321.98184	36.03175	0	6.7118001	0	73.455894	6.8792672	0	29.804539	12.835588	0	354.14676	0	0	13.87193	81.768028	19.596598	3.1014678	5.9423227	18.926254	335.22049	5.6876111	6.8792672	77.239998	0.76489544	428.00641	640.02338	6.8769999	3.827415	-250.61632	-2202.2607	81.376701	-8.9333897	8.9333897	-0.97211999	97.147011	10.304321	-5.5955653	69.933144	0.067313701	-13.140669	-1.156656	8.7821093	1.0589801	9.2167778	75.528709	4.9518743	-252.2505	-2177.7126	175.01726	-8.7772799	8.7772799	-1.48897	1.5433	9968.6699	4.5125251	3.784138	-232.60887	-2154.3813	68.590683	-9.0016499	9.0016499	-1.01876	722.01373	358.69553	363.31818	643.60559	78.408157	964.89099	976.96259	4.6226497	12.071609	0.49679878	0.50320125	0.8914035	0.1085965	1.3363887	1.353108	475.78293	1.0947331	0.075352885	4.4296904	2.321548	1.2159714	447.1875
0	Nc1ccc(C=Cc2ccccc2)c(N)c1	116	10	0.5	1	5	3.0658798	7.6640801	485	20	12	30	38.60078	1.2866926	14	4	0.12903225	12	31	1	5	0.16129032	18	0	8.9282036	7.7735028	5.1367512	4.559401	0	210.28	16	0	14	0	0	0	2	0	0	0	17	11.380469	9.3804693	7.7540202	6.5993195	0	0.56510133	5.0874629	78	1.695751	1.1571598	-1.1571598	0.10710517	0.26116872	13.399102	42.653858	34.476051	0	0	0	0	28.926888	98.03923	0	0	0	0	13.302238	0.94236398	0.60775542	0.057636008	0.057636008	0.39224458	0	217.49513	140.26836	13.302238	13.302238	90.529015	0	1.156	-1.158	1.156	-1.158	0.10726643	0.26079446	0.94236398	0.60775542	0.057636008	0.057636008	0.39224458	0	217.49513	140.26836	13.302238	13.302238	90.529015	0	0.10726643	0.26079446	12.456747	6.0743804	3.7692308	8.5233278	4.0398445	2.4535205	2.1520574	36.175102	13.984898	6.6586385	0	0	0	2	12	0	0	0	35.484978	162.50203	13.399102	0	3.0214	65.794373	0	0	0	6.37115	0	0	141.14548	35.286369	5.513495	7.0636802	0	0	0	6.37115	5.513495	206.93985	35.286369	0	52.040001	0.66514164	230.79738	316.14316	3.201	1.79292	-104.00067	-615.9422	60.975529	-7.83075	7.83075	0.15489	68.997406	9.602354	-0.75321615	33.72411	0.015997931	-0.34355527	0.075096801	3.1981618	0.084485658	22.381687	34.477325	2.6929801	-104.12747	-611.67279	63.695789	-8.5273399	8.5273399	-0.06219	0.050391223	2705.4414	3.5869067	0.56278771	-95.316231	-601.35205	72.249741	-8.3429403	8.3429403	-0.11334	459.32895	285.89111	173.43784	438.76041	20.56852	330.49011	200.841	112.45328	129.64912	0.62241042	0.37758958	0.95522052	0.044779502	0.71950644	0.43724877	256.3942	0.94401795	0.038302537	3.6200552	1.4048455	0.70848221	222.75
0	O=C(OCC)NNC(=O)NC1CCCCC1	116	11	0.45454547	0.83333331	6	3.2265446	7.6547956	530	17	0	35	56.085228	1.6024351	19	8	0.22857143	0	35	2	8	0.22857143	33	0	9.5447359	6.8199911	5.713326	3.5236034	1	229.28	16	0	10	0	0	0	3	3	0	0	16	11.803119	6.9746914	7.7195454	3.5236034	0	0.54356444	5	70	2.0736752	1.8636454	-1.8636454	0.20353156	0.17930245	58.595978	27.747452	0	25.857038	0	0	36.640053	36.150303	26.103939	0	0	34.884552	2.503756	0.13689101	0.70169228	0.40133318	0.15093397	0.29830772	0.59866679	0.14737374	174.45471	99.779442	37.525196	74.165253	148.84052	36.640053	1.862	-1.864	1.862	-1.864	0.20354457	0.17918456	0.70169228	0.40133318	0.15093397	0.29830772	0.59866679	0.14737374	174.45471	99.779442	37.525196	74.165253	148.84052	36.640053	0.20354457	0.17918456	14.0625	8.1440439	6.3699999	12.474	7.1625042	5.56636	5.5840673	35.975067	25.262934	5.9915357	2	0	0	3	8	27.133842	0	0	24.524654	137.20895	39.14381	0	1.2794	53.787209	12.146593	14.981856	20.926258	0	0	0	0	94.342026	81.050446	5.8698101	58.724319	0	53.787209	3.9819686	0	94.342026	33.072853	33.326015	79.459999	0.75085115	248.61996	305.36011	1.444	1.7919782	-135.49432	-794.16656	-110.84252	-9.5033102	9.5033102	0.37581	9.6332998	6.4651952	-4.2158403	11.511256	0.0000819	-3.4166777	0.13052903	1.2747056	0.33645833	-9.7484694	15.727097	1.5976138	-136.02614	-787.5304	-108.24885	-9.8008204	9.8008204	0.59034997	0.2709569	3394.6191	3.8477995	1.4421893	-123.42541	-773.09058	-117.87087	-9.1637602	9.1637602	0.13959	479.15079	367.08063	112.07018	393.46106	85.689728	683.50409	208.8988	255.01044	474.60532	0.76610667	0.23389333	0.82116336	0.17883666	1.4264907	0.43597716	270.38309	1.0235	0.050696161	4.1903405	1.0867981	0.94348902	224.01562
0	Clc1ccc(Cl)c(NN=C([S+2]([O-])([O-])c2ccccc2)C(=O)c2ccc(OC)cc2)c1	116	13	0.46153846	0.85714287	7	3.465776	9.5582047	2434	49	18	46	85.845184	1.8661996	16	8	0.16666667	18	48	2	9	0.1875	28	0	18.000942	11.928204	10.842433	5.9700847	0	463.341	30	0	21	2	0	0	2	4	0	1	32	21.725405	14.104083	14.323735	8.5824833	0	0.37005648	6	154	1.7054118	2.4706001	-2.4706001	0.16864857	0.18824032	56.235752	83.658607	0	8.6190128	0	4.1846013	17.134132	85.784325	111.86244	0	3.8753545	0	13.566921	34.520279	0.83452773	0.59509933	0.1146458	0.16547228	0.40490064	0.050826486	350.03549	249.60933	48.0872	69.405937	169.83211	21.318733	2.473	-2.4690001	2.473	-2.4690001	0.16862111	0.18833536	0.83452773	0.59509933	0.1146458	0.16547228	0.40490064	0.050826486	350.03549	249.60933	48.0872	69.405937	169.83211	21.318733	0.16862111	0.18833536	24.638672	11.227654	6.2925091	20.983965	9.5066462	5.3060193	6.6495705	60.296688	28.341312	11.955021	4	0	0	1	19	55.004482	0	0	9.4210396	299.95688	41.308758	0	5.1367998	10.999887	72.869431	6.8792672	0	27.047791	53.59761	0	218.71942	0	86.297462	11.9152	72.033905	27.662895	1.5507339	8.4290028	27.646189	211.71822	6.8095174	120.56042	84.830002	0.85823816	419.44144	539.87457	5.5710001	6.5827312	-240.34686	-1821.366	-10.03453	-9.2803497	9.2803497	-0.83036	88.426216	21.155161	2.0980592	58.245487	0.13643637	-19.253933	0.68229252	4.5126042	1.1700627	3.6942368	56.14743	8.159667	-240.33458	-1794.8944	112.95675	-9.40837	9.40837	-1.7507401	1.8968264	8136.5127	4.1905284	6.5864472	-218.95438	-1770.6587	-11.23658	-9.0883703	9.0883703	-0.80285001	674.50629	337.47388	337.03241	579.40454	95.101753	834.57288	832.133	0.44147244	2.4398909	0.50032723	0.49967274	0.85900539	0.14099462	1.2373093	1.233692	436.17209	1.1963941	0.18476912	3.4407256	2.5777879	1.4789883	387.28125
0	s1cc([nH0]c1C(C#N)=Cc1occc1)c1ccc(OC)cc1	116	13	0.46153846	0.85714287	7	3.4451318	8.5959587	1165	29	16	34	56.467319	1.6608034	12	6	0.16666667	16	36	1	7	0.19444445	18	1	12.631821	9.6961527	7.4352326	4.3927345	0	308.36099	22	0	17	0	0	0	2	2	0	1	24	15.363597	11.53517	10.796356	6.3409014	0	0.46637034	5.5849624	112	1.4649394	1.5490496	-1.5490496	0.11609816	0.29921049	33.673271	82.790741	33.023411	19.760618	0	0	0	63.483059	38.740772	0	17.742489	0	5.6825762	5.0075121	0.96435499	0.43566012	0.035644982	0.035644982	0.56433988	0	289.21436	130.65642	10.690088	10.690088	169.24805	0	1.549	-1.5470001	1.549	-1.5470001	0.116204	0.29928896	0.96435499	0.42829597	0.035644982	0.035644982	0.57170403	0	289.21436	128.44788	10.690088	10.690088	171.45657	0	0.116204	0.29928896	16.84375	8.203125	4.3083901	11.734961	5.6076837	2.9048498	2.9911792	44.625515	21.210484	8.8991117	2	0	0	0	14	23.425066	0	0	0	230.63812	37.299717	0	4.475884	10.999887	16.78553	0	47.661102	6.3783946	44.891212	0	150.70944	17.643185	36.521114	8.6294003	9.5073462	58.844772	0	28.22357	9.1278973	141.58154	17.643185	66.661552	59.049999	0.77022773	299.90445	400.35043	3.155	2.2456362	-155.53355	-971.60614	83.196136	-8.4415998	8.4415998	-1.26867	50.735638	15.3031	-3.1564319	31.496588	0.0000959	-3.8088548	-0.13112427	4.06247	0.57811606	0.004507286	34.653019	3.1412482	-157.26933	-969.02448	57.070648	-8.5261202	8.5261202	-1.28277	0.42155969	5727.1621	4.3096304	3.4481521	-142.78075	-949.07825	80.183578	-8.7218599	8.7218599	-1.53449	552.92145	344.08069	203.30515	528.52966	24.391748	532.98096	314.51306	140.77554	218.46791	0.6222958	0.36769265	0.95588571	0.044114314	0.96393615	0.56882054	315.24915	1.0426958	0.002571323	4.3271742	2.0234411	0.21942325	295.73438
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=CC(=O)OCC)C=CC(=O)OCC	116	14	0.5	1	7	3.4896808	9.1263542	1779	37	6	42	72.477333	1.7256508	16	12	0.2857143	6	42	6	14	0.33333334	30	0	14.038729	9.878315	7.4616385	4.8902812	0	364.31	26	0	16	0	0	0	2	8	0	0	26	19.689871	11.120955	12.294131	6.3468666	0	0.39124358	5.7004399	120	2.7489953	2.3785954	-2.3785954	0.12048892	0.1312312	50.102123	97.2845	0	0	0	42.816101	0	74.260063	0	0	0	0	94.995941	5.0075121	0.60814053	0.4781335	0.27438331	0.39185947	0.5218665	0.11747618	221.64668	174.26352	100.00345	142.81955	190.20273	42.816101	2.3800001	-2.3759999	2.3800001	-2.3759999	0.12058824	0.13131313	0.60814053	0.4781335	0.27438331	0.39185947	0.5218665	0.11747618	221.64668	174.26352	100.00345	142.81955	190.20273	42.816101	0.12058824	0.13131313	24.038462	12.456747	8.2799997	17.414516	8.8984976	5.8556442	5.9601169	47.444687	25.751312	8.8998165	2	0	0	0	14	27.133842	0	0	0	210.25797	115.68571	0	2.6556001	0	29.662161	69.724205	143.72253	6.37115	0	0	70.572739	35.286369	72.165527	9.1084805	83.895439	0	101.87002	6.37115	5.513495	70.572739	92.629814	66.652031	144.24001	0.84166813	364.46625	432.8428	3.698	5.7608981	-227.16861	-1480.2743	-101.17212	-10.98304	10.98304	-2.13239	61.16441	11.434439	-10.920539	30.517193	0.061494317	2.6037822	1.2314029	2.482847	0.70347196	15.437032	41.437733	6.069675	-227.88847	-1463.0793	-80.212219	-11.02143	11.02143	-2.17665	1.3193161	7146.895	4.4291782	6.3108039	-208.55701	-1452.2209	-125.83417	-11.12372	11.12372	-2.1485	643.92224	366.15088	277.77139	404.11572	239.80653	871.43909	659.9848	88.379509	211.45432	0.56862593	0.43137407	0.62758464	0.37241536	1.3533297	1.0249448	375.42938	1.1685381	0.041253652	3.9373806	2.7705715	0.79972118	311.76562
0	O1CCOC11CCC2(C)C(CCC3C4CCCC4(C)CCC32)C1	116.5	10	0.5	1	5	3.0968752	8.7588654	1055	46	0	57	65.262329	1.1449531	34	2	0.032786883	0	61	0	2	0.032786883	61	0	15.111179	14.294683	10.327299	9.3417006	0	318.50101	23	0	21	0	0	0	0	2	0	0	27	15.708896	14.294683	11.048807	9.3417006	0	0.47555268	5.7548876	142	1.4097594	1.3814404	-1.3814404	0.12336609	0.25070745	145.36421	46.96413	0	1.1085443	0	0	0	60.909191	46.196667	0	0	0	0	5.0075121	0.98361146	0.36692286	0.016388506	0.016388506	0.63307714	0	300.54276	112.11337	5.0075121	5.0075121	193.43687	0	1.385	-1.378	1.385	-1.378	0.12274368	0.25108853	0.98361146	0.36692286	0.016388506	0.016388506	0.63307714	0	300.54276	112.11337	5.0075121	5.0075121	193.43687	0	0.12274368	0.25108853	15.270233	5.0113635	2.0828402	15.270233	5.0113635	2.0828402	3.3271606	61.234962	41.001038	9.1608381	2	0	0	0	21	5.0075121	0	0	0	270.96149	0	0	5.1623001	0	0	21.999775	41.852516	17.643185	0	0	0	188.68405	66.652031	9.0979004	21.999775	0	17.643185	0	0	188.68405	41.852516	66.652031	18.459999	0.66527456	305.55026	478.75119	6.1069999	0.91508526	-164.79521	-1457.014	-135.31897	-10.02518	10.02518	2.3705101	105.74548	23.095022	-2.4698408	42.608086	0	-2.1153133	0.32942787	9.4943581	0.012716112	30.218592	45.077927	0.86677623	-165.31216	-1433.9573	-81.531052	-10.62614	10.62614	2.57249	0.14541738	4360.1787	3.6999576	0.82194954	-156.18782	-1436.4471	-119.45318	-10.26119	10.26119	2.50018	545.59442	463.77444	81.820007	533.68634	11.908122	642.32758	112.74797	381.95441	529.57959	0.85003513	0.14996488	0.97817403	0.02182596	1.1772987	0.20665161	355.80716	0.91622007	0.11870631	3.4902647	1.4642237	1.2025281	347.625
0	O=C1C=C2CCC3C4=CCCC4(C)CCC3C2(C)CC1	116.5	9	0.44444445	0.80000001	5	2.871006	8.3704844	699	40	0	46	51.161793	1.1122129	26	2	0.040816326	0	49	3	2	0.040816326	46	0	12.874504	12.466255	8.4733448	8.2692213	0	270.41599	20	0	19	0	0	0	0	1	0	0	23	13.957819	12.957819	9.5284405	8.9510899	0	0.51481563	5.523562	120	1.6251709	0.96519041	-0.96519041	0.1617282	0.30323771	111.07058	8.5307722	0	8.458519	0	0	0	73.164093	54.167339	0	0	0	13.566921	0	0.94955754	0.52386707	0.050442483	0.050442483	0.47613293	0	255.3913	140.89836	13.566921	13.566921	128.05988	0	0.96700001	-0.96499997	0.96700001	-0.96499997	0.16132368	0.30362695	0.94955754	0.52386707	0.050442483	0.050442483	0.47613293	0	255.3913	140.89836	13.566921	13.566921	128.05988	0	0.16132368	0.30362695	13.648394	4.4967132	1.8888888	11.983418	3.9195549	1.6377112	2.3484831	51.578617	29.381382	8.1187048	1	0	0	0	18	13.566921	0	0	0	225.73601	8.458519	0	4.8284998	0	5.6876111	23.862217	0	8.8215923	6.37115	0	35.286369	150.94725	66.652031	8.1302996	23.862217	0	8.8215923	6.37115	0	186.23361	5.6876111	66.652031	17.07	0.65660203	268.95822	411.84155	2.869	4.0029664	-134.9446	-1076.8279	-43.245789	-9.35987	9.35987	0.00145	55.017254	16.006054	-1.6776003	34.37991	0.20241717	-4.6456337	0.29518464	7.0692668	0.038322959	-2.9355807	36.05751	3.334698	-135.2868	-1062.5352	-15.75514	-9.69063	9.69063	-0.20885	0.56884509	2928.262	3.2907035	3.7228248	-127.78517	-1063.0691	-47.607239	-9.5223703	9.5223703	-0.10345	482.44678	354.26682	128.17995	446.21286	36.233898	342.57602	123.69365	226.08688	218.88237	0.73431277	0.26568723	0.92489558	0.075104445	0.71008044	0.25638819	304.68668	0.9412424	0.16385126	2.872838	1.6019111	1.162883	287.29688
0	O=C(Nc1ccc(cc1)CCCC)c1ccc(cc1)CC	116.5	15	0.46666667	0.875	8	3.5681925	8.4327288	1116	28	12	44	55.462444	1.2605101	23	9	0.2	12	45	1	9	0.2	32	0	12.855477	11.947229	7.7181787	7.0140548	0	281.39899	21	0	19	0	0	0	1	1	0	0	22	15.07914	13.372033	10.223877	8.8300295	0	0.46827638	5.4594316	100	1.6443821	1.3772554	-1.3772554	0.18610948	0.23390257	68.623497	34.123089	0	8.6190128	0	12.949531	0	79.540634	95.216286	0	0	0	13.566921	0.13689101	0.91478455	0.60254246	0.043813523	0.085215472	0.39745754	0.041401953	286.12253	188.46072	13.703812	26.653343	124.31512	12.949531	1.376	-1.378	1.376	-1.378	0.18604651	0.23367199	0.91478455	0.60254246	0.043813523	0.085215472	0.39745754	0.041401953	286.12253	188.46072	13.703812	26.653343	124.31512	12.949531	0.18604651	0.23367199	17.355371	9.2091837	5.6055365	13.012812	6.7974005	4.0877705	4.2120614	50.678238	26.761761	8.8983612	1	0	0	1	17	13.566921	0	0	5.6825762	255.14445	19.649082	0	4.8438401	0	23.269535	0	0	33.418941	37.736813	0	141.14548	37.736813	69.408775	8.88272	23.862217	0	0	9.5567245	20.767498	216.61909	5.2587838	66.652031	29.1	0.65091342	312.77585	432.314	5.289	3.6109405	-142.11421	-963.57697	-20.0516	-8.52279	8.52279	-0.28007999	50.146889	6.7161679	-1.3359547	43.376713	0.030832469	-0.42712292	0.87175179	4.1471939	1.429801	-4.9957705	44.712669	3.4111385	-142.43353	-954.13635	-13.00126	-8.6493196	8.6493196	-0.38214999	0.48064396	6638.8721	4.8571987	3.3807876	-132.78925	-947.26849	-21.73546	-8.5232601	8.5232601	-0.37869999	601.57721	390.59122	210.98602	567.8042	33.773014	537.45349	290.73874	179.60519	246.71478	0.64927858	0.35072142	0.94385922	0.05614078	0.89340734	0.4832941	350.30933	0.89412844	0.01879154	5.4029489	1.4001642	0.74064833	314.71875
0	O=C(OCC)C(C#N)=Cc1oc(cc1)c1ccccc1	116.5	12	0.5	1	6	3.3219867	8.3265772	900	26	11	33	49.604401	1.5031637	13	7	0.20588236	11	34	2	8	0.23529412	20	1	10.997868	9.3259087	6.1846027	4.8558245	0	267.284	20	0	16	0	0	0	1	3	0	0	21	14.372033	10.957819	9.7407131	6.7315116	0	0.48464775	5.3923173	96	1.7709961	1.5738127	-1.5738127	0.19333588	0.28935495	27.259602	57.605152	39.425083	0	0	0	14.708499	43.257484	61.274521	0	17.742489	0	13.566921	5.0075121	0.88106751	0.50330645	0.066373467	0.11893249	0.49669358	0.052559026	246.56433	140.84892	18.574432	33.282932	138.99834	14.708499	1.573	-1.573	1.573	-1.573	0.19326128	0.28925619	0.88106751	0.50330645	0.066373467	0.11893249	0.49669358	0.052559026	246.56433	140.84892	18.574432	33.282932	138.99834	14.708499	0.19326128	0.28925619	16.371881	8.4444447	4.7647057	10.784314	5.4274516	3.0075536	2.9265671	40.334309	19.661692	7.7299461	2	0	0	0	13	31.30941	0	0	0	202.65146	36.633049	0	3.4166839	0	7.7454643	34.862103	68.587364	5.4488211	12.692922	0	132.13669	17.643185	33.326015	7.4366999	44.36945	31.059357	0	25.236143	8.6343956	123.50229	46.314907	33.326015	63.23	0.73215842	279.84726	365.06305	2.7920001	5.6280909	-147.12891	-880.17621	-8.8503799	-8.8737297	8.8737297	-1.47807	36.254009	9.2685013	-3.8202662	27.135746	0.000359091	-2.2496624	0.17565869	2.6316485	0.48425111	-2.9579043	30.956013	5.6963134	-147.45634	-874.39355	-20.39105	-8.8351297	8.8351297	-1.38939	0.22485036	4440.8657	4.0761237	5.5790939	-136.00221	-862.40332	-10.05178	-8.9445601	8.9445601	-1.54403	527.44946	310.41962	217.02988	491.20639	36.243092	488.29004	341.388	93.38974	146.90207	0.58852959	0.41147044	0.93128616	0.068713866	0.92575699	0.64724302	301.24673	0.9977355	0.015763601	4.1492949	1.854226	0.52095717	267.89062
0	ClC(=Cc1ccccc1)c1cccc2ccccc21	116.5	10	0.5	1	5	3.0817008	8.1958971	712	28	16	32	36.835632	1.1511135	13	2	0.05882353	17	34	1	3	0.088235296	16	0	11.139447	10.005553	6.626348	6.059401	0	264.755	19	0	18	1	0	0	0	0	0	0	21	13.07914	12.07914	9.3433371	8.7659864	0	0.51875818	5.3923173	98	1.5702107	0.85892081	-0.85892081	0.07429488	0.0965105	6.7282863	55.45002	0	0	0	0	0	18.880524	176.64079	0	0	0	0	0	1	0.75871789	0	0	0.24128209	0	257.69962	195.52132	0	0	62.178303	0	0.85799998	-0.86000001	0.85799998	-0.86000001	0.074592076	0.096511625	1	0.75871789	0	0	0.24128209	0	257.69962	195.52132	0	0	62.178303	0	0.074592076	0.096511625	13.959184	6.6352043	3.3659606	10.080194	4.6968322	2.3456688	2.4918408	42.528309	14.631691	8.1845093	0	0	0	0	19	0	0	0	0	248.44629	0	0	5.5767002	0	0	0	0	6.37115	0	0	220.36475	17.643185	39.148643	8.4113998	0	0	0	6.37115	8.6465349	211.71822	17.643185	39.148643	0	0.70643973	257.69962	374.77362	6.401	1.1477116	-123.83347	-781.2533	77.866837	-8.7814302	8.7814302	-0.48989999	65.426453	2.16732	0.6428355	45.385071	0.003716507	-0.93932736	0.084929585	5.2837887	0.030444436	12.501626	44.742237	1.7302283	-123.05764	-773.36395	72.447693	-8.70117	8.70117	-0.60620999	0.24880925	3179.8435	3.4656188	0.76944005	-114.82424	-766.14948	82.679428	-8.8808403	8.8808403	-0.59060001	497.72113	239.14276	258.57837	497.72113	0	205.18448	222.37741	19.435625	17.192923	0.4804754	0.51952463	1	0	0.4122479	0.44679117	291.36789	1.0025039	0.032130841	3.5072503	1.7772851	0.62867737	264.09375
0	C(#Cc1ccc2ccccc2c1)c1ccccc1	116.5	11	0.45454547	0.83333331	6	3.2165921	7.9991679	673	24	16	30	29.128517	0.9709506	12	2	0.0625	17	32	0	3	0.09375	14	1	9.9282036	9.9282036	5.9760675	5.9760675	0	228.29399	18	0	18	0	0	0	0	0	0	0	20	12.208896	12.208896	8.9158163	8.9158163	0	0.53921634	5.321928	92	1.4116832	0.7996791	-0.7996791	0.079504505	0.077138938	4.4170794	51.184631	0	0	0	0	0	53.436695	129.65622	0	0	0	0	0	1	0.76705921	0	0	0.23294078	0	238.69463	183.09291	0	0	55.601711	0	0.80000001	-0.801	0.80000001	-0.801	0.079999998	0.077403247	1	0.76705921	0	0	0.23294078	0	238.69463	183.09291	0	0	55.601711	0	0.079999998	0.077403247	13.005	6.43787	3.5261707	8.1142445	3.8922582	2.0824113	1.7545964	39.681515	13.118484	7.5825939	0	0	0	0	18	0	0	0	0	230.15308	0	0	4.2396078	0	0	0	34.061146	6.37115	0	0	216.86414	0	0	7.6370001	0	0	0	40.432297	5.1459289	211.71822	0	0	0	0.64687914	238.69463	352.91599	5.8709998	0.18485941	-106.97353	-639.87518	116.82202	-8.6895504	8.6895504	-0.50774997	44.570915	0.32330272	0.036106184	40.279766	0.000584885	-0.36569411	-0.14122961	4.105113	0.041690975	0.003377234	40.24366	0.13381331	-107.01105	-637.82404	107.12078	-8.5414	8.5414	-0.52587003	0.010881781	3844.4873	4.1036658	0.12204098	-100.36555	-626.83081	115.91633	-8.8034096	8.8034096	-0.59329998	492.87802	249.30363	243.57439	492.87802	0	199.44292	195.10309	5.7292504	4.3398261	0.50581205	0.49418795	1	0	0.40464962	0.39584455	270.68005	0.90643436	0.044486158	4.2757711	1.2837169	0.90183455	251.85938
0	O=C(NNc1ccccc1)CCc1ccccc1	116.5	12	0.5	1	6	3.3759766	7.9886155	745	20	12	34	48.370377	1.4226582	16	6	0.17142858	12	35	1	6	0.17142858	22	0	10.095964	8.6877165	5.9825983	5.0284739	1	240.306	18	0	15	0	0	0	2	1	0	0	19	12.631546	10.217332	8.8433371	6.9494896	0	0.52150291	5.2479277	84	1.5267581	1.395739	-1.395739	0.16872878	0.20528956	32.46241	42.653858	0	17.238026	12.949531	0	0	35.419662	98.03923	0	0	3.8753545	17.442276	0	0.86824393	0.59511042	0.081965551	0.13175605	0.40488958	0.049790502	225.81319	154.77652	21.317631	34.267162	105.30383	12.949531	1.397	-1.398	1.397	-1.398	0.16893342	0.20529328	0.86824393	0.59511042	0.081965551	0.13175605	0.40488958	0.049790502	225.81319	154.77652	21.317631	34.267162	105.30383	12.949531	0.16893342	0.20529328	14.409972	8.2268429	5.6804733	10.248212	5.7222791	3.8864	3.2579513	40.070686	18.449312	7.3831501	1	0	0	2	13	13.566921	0	0	18.842079	191.91048	19.649082	0	2.76247	17.888229	23.147013	23.862217	0	3.185575	18.868406	0	176.43184	18.868406	2.7567475	7.29704	23.862217	0	17.888229	3.185575	20.644976	214.16866	5.2587838	0	41.130001	0.68644661	260.08035	350.07236	2.9319999	2.8527479	-124.6142	-755.28113	34.786888	-8.7506399	8.7506399	0.22315	53.750854	8.9390545	0.27552208	35.441113	0.069603585	-2.6298711	-0.47441113	3.0840123	1.2597634	6.6914845	35.165588	2.755929	-124.84981	-751.23279	36.93668	-8.8161697	8.8161697	0.00834	0.48824605	4214.9365	4.1880631	2.7158918	-114.50533	-737.362	30.551559	-8.7013102	8.7013102	0.10255	510.37607	296.92621	213.44987	467.94638	42.429691	414.80591	298.40292	83.476326	116.40298	0.58177924	0.41822076	0.91686583	0.083134167	0.81274557	0.58467263	289.43912	0.95094192	0.047058769	4.1838255	1.3037152	0.90759861	252.70312
0	O=C(OC)c1ccc2CC3(CCC(CC3)c3ccc(cc3)C(C)(C)C)Cc2c1	117	16	0.5	1	8	3.750005	9.2721329	2284	47	12	60	70.202003	1.1700333	32	8	0.12698413	12	63	1	8	0.12698413	50	0	17.67794	16.861443	10.602389	9.7858934	0	376.53998	28	0	26	0	0	0	0	2	0	0	31	19.940947	18.233841	13.294574	11.601869	0	0.39893496	5.9541965	156	1.2719043	1.5745019	-1.5745019	0.18644865	0.19990939	121.04469	42.653858	0	0	0	14.708499	0	85.551849	117.51756	0	0	0	13.566921	2.503756	0.92257726	0.55123043	0.040424585	0.077422708	0.44876957	0.036998127	366.76794	219.14008	16.070677	30.779177	178.40704	14.708499	1.577	-1.575	1.577	-1.575	0.18642993	0.2	0.92257726	0.55123043	0.040424585	0.077422708	0.44876957	0.036998127	366.76794	219.14008	16.070677	30.779177	178.40704	14.708499	0.18642993	0.2	21.240376	8.2625618	4.54179	17.19146	6.6319933	3.6239169	4.0719161	68.701378	37.856625	11.453806	1	0	0	0	25	13.566921	0	0	0	342.64545	17.212255	0	6.2134399	0	7.7454643	10.999887	0	39.790092	73.120682	4.4107962	123.50229	75.473625	99.978043	11.39735	34.862103	0	0	20.338671	0	236.71272	7.7454643	135.36191	26.299999	0.66071194	397.54712	569.90039	6.8709998	2.9252238	-191.31023	-1573.5721	-80.732246	-9.2226	9.2226	-0.3258	91.956963	14.851536	-0.97561747	61.593594	0.018379018	1.0530869	0.90319723	8.8130598	0.071957909	5.7771964	62.56921	2.3830419	-191.75784	-1557.7633	-49.92408	-9.2438898	9.2438898	-0.52468002	0.2070245	11115.469	5.4332333	2.8276763	-180.50841	-1551.0337	-80.513893	-9.4117899	9.4117899	-0.39743999	695.67682	499.11591	196.56093	655.59985	40.076962	787.10577	309.58347	302.55496	477.52231	0.71745366	0.28254631	0.9423914	0.05760859	1.1314244	0.44501045	436.40884	0.92972839	0.043647144	5.3621011	1.4689087	1.1202447	405
0	O=C1Cc2c1c(C)c(c(C)c2C(=O)OC)C(=O)OC	117	8	0.375	0.60000002	5	2.7367694	8.2526159	626	34	6	33	48.249428	1.4621038	14	8	0.23529412	6	34	3	8	0.23529412	25	0	11.248348	9.2071066	5.7942243	3.9571068	0	262.26099	19	0	14	0	0	0	0	5	0	0	20	14.317472	9.9032593	8.9339581	4.9711971	0	0.5023343	5.321928	100	2.2707675	1.5828875	-1.5828875	0.18581599	0.19884196	95.028259	30.009396	0	8.458519	0	29.416998	0	44.120975	0	0	0	0	40.700764	5.0075121	0.70275956	0.35541818	0.18084924	0.29724047	0.64458185	0.11639122	177.61714	89.829247	45.708275	75.125275	162.91316	29.416998	1.5829999	-1.5829999	1.5829999	-1.5829999	0.1857233	0.19898926	0.70275956	0.35541818	0.18084924	0.29724047	0.64458185	0.11639122	177.61714	89.829247	45.708275	75.125275	162.91316	29.416998	0.1857233	0.19898926	15.39	5.7800002	2.3801653	11.532626	4.2559366	1.7286252	2.5832698	37.985104	22.010899	6.8303404	3	0	0	0	11	40.700764	0	0	0	159.1935	42.88303	0	1.61541	0	21.178539	21.999775	0	90.700096	89.636139	0	0	0	66.652031	6.66295	93.586426	0	0	19.113449	0	18.868406	21.178539	137.41977	69.669998	0.78224623	252.74242	335.26654	2.007	3.5380237	-155.49149	-954.75446	-137.67012	-10.08194	10.08194	-0.90420002	70.50103	25.417419	-0.33036563	29.600882	0.10177267	-2.9104388	-1.7285165	3.989619	0.31015223	13.119853	29.931248	3.518357	-156.02399	-947.00177	-154.02948	-10.10284	10.10284	-1.07143	0.61884111	2565.9353	3.1279225	3.4659054	-144.91795	-938.24316	-153.35295	-10.09778	10.09778	-0.91224998	477.38177	336.93796	140.44382	381.77002	95.611755	533.3728	222.32256	196.49414	311.05023	0.70580399	0.29419601	0.79971635	0.20028363	1.1172878	0.46571231	278.14285	1.0811403	0.079444878	2.7419348	2.1674333	0.77284086	242.57812
0	O=C1C(=NNc2ccccc2)C(=O)C2(C)CCC1C2(C)C	117	10	0.5	1	5	3.0932519	8.484951	890	41	6	41	59.734203	1.4569317	20	5	0.11627907	6	43	3	6	0.13953489	34	0	12.642025	10.878315	7.3552976	6.2498355	0	284.35901	21	0	17	0	0	0	2	2	0	0	23	15.250712	11.836499	9.8768454	7.4056487	0	0.48250595	5.523562	118	1.6905518	1.4784596	-1.4784596	0.13001549	0.19612284	66.414955	21.326929	0	32.235603	0	0	0	41.912434	93.007744	0	13.296394	0	27.133842	0	0.90812302	0.59374821	0.091876999	0.091876999	0.40625179	0	268.19406	175.35042	27.133842	27.133842	119.97749	0	1.482	-1.478	1.482	-1.478	0.12955466	0.1962111	0.90812302	0.59374821	0.091876999	0.091876999	0.40625179	0	268.19406	175.35042	27.133842	27.133842	119.97749	0	0.12955466	0.1962111	15.879017	5.5709877	2.3964498	12.257514	4.2404919	1.8045092	2.4751375	47.05986	24.44014	8.1364002	3	0	0	1	13	36.554882	0	0	9.4210396	201.09335	30.316141	0	3.0488	0	32.020199	47.724434	0	4.4107962	16.663008	0	88.215919	37.736813	102.73479	8.2125702	47.724434	16.663008	4.4107962	0	20.644976	125.95274	14.131969	99.978043	58.529999	0.71611911	295.32791	397.08337	2.678	2.9132342	-151.82173	-1087.0551	88.529068	-6.39958	6.39958	-2.20994	270.54602	155.77716	2.612124	75.597321	0.058659084	-2.5516734	3.0610783	22.951979	1.0951177	13.160433	72.973068	2.6912875	-152.19347	-1073.4702	91.323769	-6.64498	6.64498	-3.01107	0.64355159	3570.8499	3.5436623	2.8470073	-140.01924	-1066.8984	80.410118	-6.4517498	6.4517498	-2.4205699	515.05011	311.54828	203.50182	462.22467	52.825436	461.71457	300.77567	108.04649	160.93889	0.60488927	0.3951107	0.89743632	0.10256369	0.89644593	0.58397365	302.90894	0.99857205	0.13359328	3.5611145	1.360809	1.3016021	284.76562
0	ClCc1c(C)c(C)c(C)c(CCl)c1C	117	6	0.33333334	0.5	4	2.3807538	7.3599324	272	25	6	30	38.187168	1.2729056	16	6	0.2	6	30	0	6	0.2	24	0	10.682	8.4142132	5.8106742	4.2071066	1	231.166	14	0	12	2	0	0	0	0	0	0	14	10.878315	8.878315	6.5401111	5.1258979	0	0.59167278	4.8073549	68	2.8557529	0.62096673	-0.62096673	0.077502012	0.19385691	90.271217	0	0	0	0	0	0	88.241951	0	59.163895	0	0	0	0	1	0.62019384	0	0	0.37980619	0	237.67706	147.40584	0	0	90.271217	0	0.62400001	-0.61900002	0.62400001	-0.61900002	0.07692308	0.19386107	1	0.62019384	0	0	0.37980619	0	237.67706	147.40584	0	0	90.271217	0	0.07692308	0.19386107	12.071428	4.6799998	2.0204082	12.433303	4.8318233	2.0897577	4.2911091	36.148689	18.331312	6.4202323	0	0	0	0	14	0	0	0	0	226.28833	0	0	4.9306798	0	0	0	0	19.113449	0	0	0	0	249.96822	6.4913998	0	0	0	19.113449	0	38.366875	0	211.60135	0	0.75210935	237.67706	307.35687	4.5380001	3.0444665	-108.6435	-629.14966	-29.108231	-9.1566696	9.1566696	-0.07525	46.23785	2.8604975	-0.43998644	34.892895	0.039665446	-0.95527011	0.37066329	6.8161449	0.020735001	1.2579867	35.332878	3.8108215	-107.15012	-621.00568	-14.19861	-9.5383902	9.5383902	-0.68267	0.51472443	1961.5917	2.9130125	2.8241277	-99.87072	-617.68427	-26.967541	-9.2426395	9.2426395	-0.17474	423.66721	220.12929	203.5379	423.66721	0	137.36067	125.98997	16.591379	11.37071	0.51958066	0.48041934	1	0	0.32421833	0.29737955	254.24152	0.99627095	0.092896208	2.1539888	2.1447084	0.65651166	232.03125
0	O=C1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)OC)C4(C)CCC32)C1	117	15	0.46666667	0.875	8	3.525614	9.3067408	1999	55	0	68	80.219055	1.179692	40	9	0.12676056	0	71	2	9	0.12676056	69	0	18.467022	17.242277	11.878177	10.857555	1	388.59198	28	0	25	0	0	0	0	3	0	0	31	20.104084	17.396976	13.291697	11.021641	0	0.39893496	5.9541965	158	1.4752103	1.6869404	-1.6869404	0.15525995	0.18881635	208.92088	12.796158	8.458519	0	0	14.708499	0	69.610504	56.243034	0	0	0	27.133842	2.503756	0.88923866	0.38836357	0.074024558	0.11076135	0.61163646	0.03673679	356.02908	155.49113	29.637598	44.346096	244.88406	14.708499	1.689	-1.6849999	1.689	-1.6849999	0.15512137	0.18931751	0.88923866	0.38836357	0.074024558	0.11076135	0.61163646	0.03673679	356.02908	155.49113	29.637598	44.346096	244.88406	14.708499	0.15512137	0.18931751	21.240376	7.921875	3.5496745	19.8717	7.3924584	3.306428	5.2464542	73.077721	47.56028	11.245347	2	0	0	0	23	27.133842	0	0	0	311.02844	25.670774	0	5.8037	0	13.433075	58.724319	0	26.464777	35.383869	0	0	207.55246	99.978043	11.0638	58.724319	0	26.464777	0	0	207.55246	13.433075	135.36191	43.369999	0.66761476	400.37518	582.06024	5.6129999	4.1539631	-204.50356	-1923.8561	-185.52454	-10.23758	10.23758	0.91946	111.08952	29.631979	-2.8927257	51.046268	0.27697998	-2.0926268	0.61377329	12.072954	0.12748452	17.447557	53.938995	3.5299237	-205.14024	-1895.4313	-113.14617	-10.55679	10.55679	0.70815003	0.636343	6694.9683	4.1507573	4.0316553	-193.52534	-1905.6068	-178.12444	-10.44725	10.44725	0.83420002	649.48358	505.75507	143.72853	568.90039	80.583183	854.22028	242.18259	362.02652	612.03772	0.77870333	0.22129664	0.87592733	0.1240727	1.31523	0.37288484	434.77637	0.92387855	0.17670028	3.3300714	2.177506	1.3998199	420.60938
0	O=C1OC(=O)C2C1C1C=CC2(CC1)C(=O)OC	117	7	0.42857143	0.75	4	2.4802151	7.9342747	426	33	0	29	43.232708	1.4907831	12	3	0.096774191	0	31	4	3	0.096774191	27	0	9.342206	7.3009648	5.6328287	3.9998355	1	236.22299	17	0	12	0	0	0	0	5	0	0	19	12.206742	7.7925286	8.0981894	4.4342871	0	0.56150466	5.2479277	98	1.984733	1.5967531	-1.5967531	0.17192821	0.19906349	54.855358	21.326929	0	0	0	44.125496	0	17.402626	24.509808	0	0	2.503756	40.700764	2.503756	0.56795835	0.42139828	0.21982689	0.43204165	0.57860172	0.21221477	118.09473	87.620712	45.708275	89.833771	120.30779	44.125496	1.598	-1.596	1.598	-1.596	0.17209011	0.19924812	0.56795835	0.42139828	0.21982689	0.43204165	0.57860172	0.21221477	118.09473	87.620712	45.708275	89.833771	120.30779	44.125496	0.17209011	0.19924812	12.055402	4	1.4820416	9.663084	3.1583741	1.1562408	1.7952727	33.131516	19.824484	5.7222686	3	0	0	0	9	40.700764	0	0	0	105.51803	49.133011	0	0.44139999	0	23.236393	93.586426	0	13.232388	35.383869	0	35.286369	37.736813	0	5.4391999	93.586426	0	13.232388	0	0	73.023178	23.236393	35.383869	69.669998	0.8308481	207.9285	284.31552	0.42399999	4.880259	-143.20137	-860.84998	-145.65724	-10.74821	10.74821	0.13663	73.043472	32.888447	-5.0127797	30.043867	0.43438795	-6.8919573	-0.1993845	5.9230218	0.20036468	3.9531364	35.056648	4.4004531	-143.66542	-854.41943	-134.5977	-10.67023	10.67023	-0.00721	0.6973033	1649.3313	2.6423655	4.4011216	-133.29652	-845.75769	-152.16937	-10.84587	10.84587	0.02998	403.32272	261.5043	141.81844	263.18933	140.13341	417.88388	226.34221	119.68588	191.54167	0.6483748	0.35162517	0.65255266	0.34744731	1.036103	0.56119376	229.66087	1.1568925	0.24521202	2.2399533	1.4917737	1.1091999	204.1875
0	O=[N+]([O-])c1ccc(C=Cc2ccccc2)c(N)c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	117	11	0.63636363	1.75	4	3.0646031	8.8606071	1089	49	18	49	89.939896	1.8355081	15	8	0.16	18	50	5	9	0.18000001	27	0	17.007608	10.928204	9.0814047	6.2141018	0	469.366	34	0	20	0	0	0	5	9	0	0	35	25.413485	13.104083	16.005816	8.8989792	0	0.32963872	6.129283	166	0.0000000113	3.195889	-3.195889	0.098154038	0.10932703	31.209358	91.80658	17.238026	0	18.782692	13.399102	13.399102	16.671984	85.784325	0	0	0	135.7242	14.418659	0.55358446	0.57613951	0.34245256	0.44641551	0.42386049	0.10396296	242.71027	252.59917	150.14285	195.72375	185.83485	45.580898	3.197	-3.1949999	3.197	-3.1949999	0.098217078	0.10923318	0.55358446	0.57613951	0.34245256	0.44641551	0.42386049	0.10396296	242.71027	252.59917	150.14285	195.72375	185.83485	45.580898	0.098217078	0.10923318	30.225306	14.666667	9.4363852	20.680311	9.9099197	6.319849	6.0276537	57.919895	20.762106	11.328244	1	0	0	2	18	0	0	0	17.742489	210.23116	177.68047	13.566921	4.4642	58.282413	28.342464	0	203.74004	6.37115	0	0	176.43184	35.286369	19.027166	12.09488	28.342464	25.385227	203.74004	11.614578	13.783738	209.32903	35.286369	0	229.53	0.87818611	438.43402	534.47211	5.3429999	5.0535355	-289.29242	-2055.6946	64.134537	-8.79704	8.79704	-2.53529	102.04301	17.40823	-20.259266	53.935524	0.067696601	-14.005198	2.865449	6.2387714	7.2662473	21.527342	74.194786	3.9194052	-289.99387	-2029.6327	107.51119	-9.3388395	9.3388395	-2.4947801	1.1973373	15682.398	5.7803006	4.6929507	-262.01334	-2010.7223	11.60191	-8.9074297	8.9074297	-2.4453101	731.00159	319.06097	411.94061	389.86465	341.13693	1020.0379	1316.1503	92.879654	296.1124	0.43647096	0.56352901	0.53332943	0.46667057	1.3953977	1.8004752	453.77792	1.2280036	0.011074556	5.4595199	2.2431946	0.57453644	382.21875
0	[S+2]([O-])([O-])(c1ccccc1)c1c([nH0]([nH0]c1C(=O)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1	117	13	0.46153846	0.85714287	7	3.4304557	10.198027	3814	65	29	56	93.530785	1.6701926	19	7	0.11666667	29	60	2	7	0.11666667	29	0	20.077282	15.469655	12.691863	8.8034182	0	509.54199	37	0	28	0	0	0	3	5	0	1	41	25.992989	18.631182	17.875048	12.749149	0	0.32703882	6.3575521	200	1.48253	2.9769981	-2.9769981	0.1062904	0.15661898	53.436695	91.76992	0	6.6995511	15.158071	10.884152	4.1846013	49.019615	141.31674	0	9.4210396	0	47.497971	32.016521	0.76215833	0.60526425	0.17233127	0.2378417	0.39473572	0.065510415	351.66357	279.27188	79.514496	109.74132	182.133	30.226824	2.9790001	-2.9760001	2.9790001	-2.9760001	0.10607587	0.15658602	0.76215833	0.60526425	0.17233127	0.2378417	0.39473572	0.065510415	351.66357	279.27188	79.514496	109.74132	182.133	30.226824	0.10607587	0.15658602	28.525877	12.668774	6.1891732	20.120981	8.8427057	4.2873602	4.8087544	72.159065	31.440933	14.080689	4	0	0	0	24	55.004482	0	0	0	317.17572	75.700569	0	5.5113001	0	79.384491	6.8792672	50.935009	29.804539	3.1014678	0	343.91959	0	2.7567475	13.74227	79.119522	18.439579	54.036476	5.9423227	11.455817	335.22049	5.6876111	6.8792672	114.85	0.79315478	461.40488	642.42444	5.717	4.2607231	-271.23871	-2423.1084	110.91418	-9.7727604	9.7727604	-1.69473	107.01359	15.362203	-4.6206574	67.763588	0.042548489	-18.133383	1.4404944	8.3804035	1.2789888	14.024347	72.384247	5.674015	-272.98038	-2382.5398	210.23419	-9.3481703	9.3481703	-1.85458	1.4052223	9188.792	4.2465792	4.5992875	-249.07379	-2369.1587	68.152969	-9.7599297	9.7599297	-1.69945	721.64874	378.88797	342.76074	571.50031	150.14838	1128.7073	1020.056	36.127209	108.65123	0.52503103	0.47496897	0.79193705	0.20806298	1.5640674	1.4135077	489.89499	1.1235379	0.21648808	3.3872633	2.7197597	1.5760353	453.51562
0	O=C1OC(O)c2cccc(C)c21	117	5	0.40000001	0.66666669	3	2.1544609	6.9005852	172	18	6	20	29.15435	1.4577174	8	2	0.095238097	6	21	1	2	0.095238097	14	0	6.5731111	5.309401	3.6848414	2.782692	0	164.15999	12	0	9	0	0	0	0	3	0	0	13	8.7151785	6.0080719	5.6983771	3.7271802	0	0.68129086	4.7004399	64	2.1648932	1.1471622	-1.1471622	0.258876	0.31635574	15.004698	19.270084	0	11.154908	10.324173	14.708499	0	20.956217	36.764713	0	0	0	16.070677	7.7675405	0.67852646	0.53649741	0.15680818	0.32147351	0.46350259	0.16466533	103.15062	81.559143	23.838217	48.870888	70.462364	25.032671	1.148	-1.147	1.148	-1.147	0.2587108	0.31647778	0.67852646	0.53649741	0.15680818	0.32147351	0.46350259	0.16466533	103.15062	81.559143	23.838217	48.870888	70.462364	25.032671	0.2587108	0.31647778	8.5917158	3.0470915	1.3313609	6.3585672	2.1864231	0.93219805	1.1585431	23.580343	11.619656	4.3089776	2	0	0	1	8	13.566921	0	0	0	98.168053	17.212255	13.566921	1.25182	25.385227	7.7454643	10.999887	0	33.418941	0	0	52.929554	8.5265026	33.326015	4.1665301	34.862103	25.385227	0	18.083227	0	52.929554	7.7454643	33.326015	46.529999	0.78687078	152.02151	208.62383	1.465	3.9238462	-96.427414	-467.33035	-100.23027	-10.01121	10.01121	-0.67281997	25.605139	10.606672	-1.0578656	15.161326	0.001727693	-3.7353208	0.03840784	1.3994429	0.1923389	-1.6024374	16.219193	4.2498517	-96.726006	-465.65088	-107.99457	-9.9366198	9.9366198	-0.78218001	0.65120095	851.12024	2.2769935	4.0140228	-89.793961	-457.85089	-103.8792	-10.00078	10.00078	-0.66368997	330.76068	193.8708	136.88989	218.72003	112.04066	222.56367	157.01271	56.980907	65.550972	0.58613616	0.41386384	0.6612637	0.33873633	0.67288429	0.47470182	173.07106	1.069011	0.050163452	2.107686	1.6103464	0.47206262	153.5625
0	FC(F)(F)C(C(=O)NCC=C)C(F)(F)F	117	7	0.42857143	0.75	4	2.6483343	7.5385718	360	20	0	22	43.29475	1.9679433	7	6	0.2857143	0	21	2	7	0.33333334	19	0	7.2449493	4.0689139	3.6240931	1.6825219	0	235.127	15	0	7	0	6	0	1	1	0	0	14	12.276021	4.5689139	6.6033888	2.1177905	0	0.54200274	4.8073549	70	4.6645155	1.8143886	-1.8143886	0.22574548	0.19390506	13.192325	25.592316	0	8.6190128	12.949531	0	18.091003	0	12.254904	22.301268	71.451813	0	13.566921	0.13689101	0.77419633	0.60412908	0.069156691	0.22580366	0.39587089	0.15664697	153.41164	119.7118	13.703812	44.744347	78.444191	31.040535	1.8150001	-1.817	1.8150001	-1.817	0.22589532	0.19372593	0.77419633	0.60412908	0.069156691	0.22580366	0.39587089	0.15664697	153.41164	119.7118	13.703812	44.744347	78.444191	31.040535	0.22589532	0.19372593	15	5.3650794	5.04	12.309725	4.3355551	4.0217471	3.557966	22.23155	16.488449	3.9517787	1	0	0	1	12	13.566921	0	0	5.6825762	157.26781	12.949531	0	2.0294001	18.01075	20.777815	23.862217	18.439579	4.4107962	0	0	17.643185	0	121.86147	3.8806701	23.862217	89.760681	37.940578	0	0	17.643185	23.698362	32.100792	29.1	1.0919986	198.15599	215.31804	1.54952	4.9344316	-192.1951	-876.03198	-329.96951	-10.70241	10.70241	0.048530001	10.083536	3.8738894	-8.5770283	1.6301502	0.015158993	-5.0368967	-0.16152778	0.35771301	1.0946839	4.3681521	10.207178	5.0971851	-190.83385	-867.0105	-306.03821	-10.68283	10.68283	-0.22284	0.71800518	1718.3633	2.7033746	4.8860617	-175.0546	-835.33478	-335.91174	-10.37541	10.37541	-0.2904	372.08755	135.67365	236.41391	343.05997	29.027594	246.24767	429.56409	100.74026	183.31641	0.36462829	0.63537174	0.92198718	0.078012802	0.66180032	1.1544704	201.56367	1.4744393	0.1122866	2.5918	1.1420939	0.86849123	159.46875
0	O=C(Nc1ccccc1CCc1ccccc1)C	117	10	0.5	1	5	3.1486831	8.0286398	666	22	12	35	46.038036	1.3153725	17	6	0.16666667	12	36	1	6	0.16666667	23	0	10.518614	9.6103659	6.1492648	5.4451408	0	239.31799	18	0	16	0	0	0	1	1	0	0	19	12.794683	11.087576	8.7540197	7.3601732	0	0.52150291	5.2479277	86	1.7463158	1.2331347	-1.2331347	0.18014348	0.26446825	55.304932	38.388474	0	8.6190128	12.949531	0	0	34.074608	98.03923	0	0	0	13.566921	0.13689101	0.89791107	0.55851799	0.052489016	0.10208895	0.44148201	0.049599934	234.42625	145.81766	13.703812	26.653343	115.26195	12.949531	1.235	-1.2359999	1.235	-1.2359999	0.17975709	0.26375404	0.89791107	0.55851799	0.052489016	0.10208895	0.44148201	0.049599934	234.42625	145.81766	13.703812	26.653343	115.26195	12.949531	0.17975709	0.26375404	14.409972	7.5555553	4.8979592	10.248212	5.2553568	3.3510284	2.9921117	41.39748	20.202518	7.5175219	1	0	0	1	14	13.566921	0	0	5.6825762	207.71896	19.649082	0	3.43014	0	23.269535	23.862217	0	6.37115	37.736813	0	158.78867	0	36.082764	7.4595699	23.862217	0	0	6.37115	20.767498	196.52547	5.2587838	33.326015	29.1	0.66657478	261.07959	359.02649	3.3310001	3.4949398	-121.84339	-772.81769	-0.59749001	-8.6761398	8.6761398	0.28503999	49.514278	5.3782425	-2.8135705	38.317688	0.004358645	-1.7061177	0.61806756	4.6078601	0.24684456	0.58806235	41.13126	3.003782	-122.06085	-767.29639	11.78985	-8.6754599	8.6754599	0.1133	0.49019143	3261.1995	3.6914842	3.4036369	-113.32746	-756.84918	-1.41909	-8.6468496	8.6468496	0.15033001	502.75201	313.62732	189.12468	462.20435	40.547672	387.32974	233.7581	124.50266	153.57166	0.62382114	0.37617886	0.91934854	0.08065144	0.77041912	0.46495706	285.80829	0.91348195	0.072825506	3.2374399	2.0175991	0.87366205	261.98438
0	O(CCc1ccccc1)C(C)=C(C#N)c1ccccc1	117.5	12	0.5	1	6	3.3673785	8.319809	933	26	12	37	48.204258	1.3028177	17	7	0.18421052	12	38	1	8	0.21052632	24	1	11.543179	10.687716	6.6413269	5.9249206	0	263.34	20	0	18	0	0	0	1	1	0	0	21	14.208896	12.501789	9.8088617	8.1935062	0	0.48464775	5.3923173	94	1.6739039	1.2018377	-1.2018377	0.084864877	0.28923738	21.326929	76.802986	20.299505	0	0	0	0	31.86607	122.54904	0	17.742489	0	0	2.503756	0.9914574	0.59592921	0.008542596	0.008542596	0.40407079	0	290.58701	174.66136	2.503756	2.503756	118.42942	0	1.204	-1.202	1.204	-1.202	0.084717609	0.28951746	0.9914574	0.59592921	0.008542596	0.008542596	0.40407079	0	290.58701	174.66136	2.503756	2.503756	118.42942	0	0.084717609	0.28951746	16.371881	9.1065092	5.3789062	11.193544	6.089324	3.5384796	3.4080558	44.91748	21.160519	8.3279943	1	0	0	0	17	17.742489	0	0	0	252.28549	10.962276	0	4.2004542	0	0	10.999887	68.587364	6.37115	24.111834	0	179.61742	0	33.326015	8.0747004	10.999887	31.059357	0	28.216324	3.185575	195.30025	20.926258	33.326015	33.02	0.66469872	293.09079	396.1795	4.23	3.6020725	-132.87122	-882.52319	48.849602	-9.5926304	9.5926304	-0.18965	55.684803	2.9466758	0.87984169	38.247047	0.036134586	-0.030803928	0.15563108	3.8250506	0.11645556	10.474261	37.367207	3.4119618	-133.08664	-877.81573	47.780628	-9.4694595	9.4694595	-0.2967	0.4187398	3728.2751	3.762665	3.6777353	-123.51162	-866.29749	54.565708	-9.7376099	9.7376099	-0.35218	535.26813	305.86526	229.40286	530.84296	4.42518	368.26181	275.74225	76.462418	92.519554	0.57142442	0.42857561	0.99173278	0.008267221	0.68799496	0.51514786	319.77145	0.92888886	0.094261229	3.2857416	1.99089	1.0087881	283.5
0	O=C(NCc1ccccc1C)c1ccccc1	117.5	10	0.5	1	5	3.1113698	7.8485055	574	22	12	32	42.793282	1.33729	15	5	0.15151516	12	33	1	5	0.15151516	20	0	9.8115072	8.9032593	5.6492648	4.8415871	0	225.291	17	0	15	0	0	0	1	1	0	0	18	12.087576	10.380469	8.2708569	6.7852583	0	0.54234898	5.1699252	82	1.6979162	1.2466869	-1.2466869	0.20237097	0.27913758	28.197023	46.919247	0	8.6190128	0	12.949531	0	47.674564	85.784325	0	0	0	13.566921	0.13689101	0.8906967	0.60350299	0.056198284	0.10930332	0.39649701	0.053105034	217.19417	147.1627	13.703812	26.653343	96.684814	12.949531	1.25	-1.2460001	1.25	-1.2460001	0.2016	0.27929375	0.8906967	0.60350299	0.056198284	0.10930332	0.39649701	0.053105034	217.19417	147.1627	13.703812	26.653343	96.684814	12.949531	0.2016	0.27929375	13.432098	6.8052931	4	9.3428564	4.6151357	2.6580963	2.5363853	38.303894	18.016106	7.0547647	1	0	0	1	14	13.566921	0	0	5.6825762	198.61003	12.949531	0	3.1914201	18.01075	5.2587838	0	0	33.418941	0	0	158.78867	0	51.765594	6.8996201	23.862217	0	18.01075	9.5567245	0	177.22824	5.2587838	33.326015	29.1	0.67331982	243.84752	334.59729	3.289	3.529135	-115.07263	-705.49054	13.2431	-9.5988798	9.5988798	-0.16136	56.219498	14.090985	-0.58983213	37.7672	0.011139219	-1.7746325	0.84534812	3.7338283	6.3681879	-0.22900049	38.357029	3.3163269	-115.27454	-699.92664	17.68486	-9.4984503	9.4984503	-0.30043	0.51294392	2774.7341	3.5094478	3.4945285	-106.83408	-691.2594	8.6265202	-9.3200703	9.3200703	-0.30263001	468.24591	259.74341	208.5025	425.23761	43.008316	324.67926	259.79413	51.240906	64.885139	0.55471581	0.44528419	0.90815014	0.091849849	0.69339478	0.55482411	264.91522	0.90359241	0.10534598	3.4433377	1.2554185	1.1176057	249.32812
0	Brc1ccc2CC(=O)c2c1OC	117.8	5	0.40000001	0.66666669	3	2.245986	6.8891258	180	17	6	19	30.529814	1.6068323	7	2	0.1	6	20	1	2	0.1	13	0	8.1422653	5.3618073	4.4162674	2.6177905	0	227.05699	12	1	9	0	0	0	0	2	0	0	13	8.7151785	6.0080719	5.736382	3.4663265	0	0.68129086	4.7004399	64	2.0842326	0.81346554	-0.81346554	0.20926119	0.42546725	44.481949	23.535469	8.458519	8.458519	0	0	0	58.088291	12.254904	0	0	0	13.566921	2.503756	0.90621048	0.50431699	0.093789518	0.093789518	0.49568301	0	155.27765	86.413872	16.070677	16.070677	84.934456	0	0.81099999	-0.81400001	0.81099999	-0.81400001	0.20961775	0.42506143	0.90621048	0.50431699	0.093789518	0.093789518	0.49568301	0	155.27765	86.413872	16.070677	16.070677	84.934456	0	0.20961775	0.42506143	8.5917158	3.0470915	1.2345679	7.9249611	2.7883258	1.1226727	1.8414477	25.161551	11.816449	4.9341283	1	0	0	0	8	13.566921	0	0	0	133.37805	19.420795	0	2.2697699	10.999887	5.6876111	0	0	30.233366	54.252274	0	38.341473	0	51.197521	4.94525	23.862217	10.999887	0	11.614578	3.0551045	54.154774	5.6876111	81.337959	26.299999	0.99112934	171.34833	229.08917	2.289	2.1177025	-97.148445	-454.06369	3.73892	-9.4366102	9.4366102	-0.63559997	48.601818	27.197937	0.69857275	21.643295	0.0000465	-2.7156019	-2.3660674	2.4178772	0.02327227	-0.29127192	20.944723	1.8045501	-97.136765	-452.07703	-21.476749	-9.3793898	9.3793898	-0.69010001	0.67957509	1483.5715	2.5561528	1.753913	-91.628304	-445.73666	-8.38451	-9.5176897	9.5176897	-0.62550998	361.33969	204.15283	157.18686	333.49573	27.843952	165.56795	127.9501	46.965973	37.617844	0.56498867	0.43501133	0.92294246	0.077057555	0.45820582	0.35409921	193.41734	1.3322009	0.041886237	2.0216997	1.7478533	0.41376364	170.4375
0	O=C(OC1CCC2(C)C3CCC4=C(CCC4(C)C(OC(=O)C)C)C3CCC2(C)C1)C	118	15	0.46666667	0.875	8	3.5691562	9.5087976	2370	61	0	70	85.961258	1.2280179	40	11	0.15068494	0	73	3	11	0.15068494	70	0	19.806355	18.173363	12.068924	10.781022	1	416.60199	30	0	26	0	0	0	0	4	0	0	33	21.896976	18.482763	13.999474	11.21178	0	0.37824166	6.044394	172	1.5184375	1.9087144	-1.9087144	0.13585757	0.16349526	199.58002	18.34063	0	0	0	29.416998	0	97.059494	60.66011	0	0	0	27.133842	5.0075121	0.85919821	0.43426707	0.073516592	0.1408018	0.56573296	0.067285202	375.64026	189.86096	32.141354	61.558353	247.33765	29.416998	1.909	-1.905	1.909	-1.905	0.13567312	0.16377953	0.85919821	0.43426707	0.073516592	0.1408018	0.56573296	0.067285202	375.64026	189.86096	32.141354	61.558353	247.33765	29.416998	0.13567312	0.16377953	23.168043	8.0939837	3.7632	21.188971	7.3789072	3.4229672	5.2117147	75.639717	49.47628	11.788575	2	0	0	0	24	27.133842	0	0	0	344.47833	34.424511	0	5.9829001	0	15.490929	82.661507	0	8.8215923	6.37115	0	0	169.81564	199.95609	11.6662	69.724205	0	8.8215923	19.308449	0	169.81564	15.490929	199.95609	52.599998	0.68155849	437.19861	611.24908	5.04	5.5619917	-223.916	-2095.1946	-202.92145	-9.1077204	9.1077204	0.98356998	96.764496	32.956718	-3.7356648	50.770004	0.029601866	-4.8979707	0.80501443	12.762149	0.070200495	-0.55898994	54.505669	5.2102618	-224.62975	-2064.4937	-137.99132	-9.6209698	9.6209698	0.50133997	0.94183451	9391.5742	4.7479763	5.1758966	-211.3961	-2073.0645	-213.76013	-9.2419395	9.2419395	0.86479998	675.05988	504.64551	170.41435	564.02631	111.03352	963.36829	324.63934	334.23114	638.72894	0.74755669	0.25244331	0.83552051	0.16447951	1.4270858	0.48090452	458.30667	0.95688081	0.0958675	4.233242	1.6982002	1.3107166	435.375
0	CC12CCC3C(CCC4CC=CCC43C)C2CC=C1CCc1ccccc1	118	14	0.5	1	7	3.489162	9.1972923	1822	52	6	63	62.069374	0.98522812	36	5	0.074626863	6	67	2	5	0.074626863	59	0	17.292164	17.292164	11.495584	11.495584	0	360.58499	27	0	27	0	0	0	0	0	0	0	31	18.484917	18.484917	13.110957	13.110957	0	0.41972107	5.9541965	156	1.2759197	1.2746878	-1.2746878	0.048662037	0.068751186	119.43081	34.123089	0	0	0	0	0	80.520355	137.74313	0	0	0	0	0	1	0.58701795	0	0	0.41298202	0	371.81738	218.26349	0	0	153.55389	0	1.277	-1.277	1.277	-1.277	0.048551291	0.068911508	1	0.58701795	0	0	0.41298202	0	371.81738	218.26349	0	0	153.55389	0	0.048551291	0.068911508	18.992716	7.3562698	3.1455576	16.315622	6.2805538	2.6733172	3.7952275	71.524551	39.355453	11.368299	0	0	0	0	27	0	0	0	0	340.81253	0	0	7.3642702	0	0	0	0	20.82876	22.05398	0	141.14548	150.94725	66.652031	11.4479	0	0	17.643185	6.37115	0	310.96112	0	66.652031	0	0.62765563	371.81738	574.49493	9.8079004	0.28870228	-171.42288	-1588.2887	13.78493	-9.2746096	9.2746096	0.50962001	100.2972	29.555677	-0.58762234	61.156528	0.016992053	-3.3972385	0.22391112	11.059643	1.4855903	-1.7155504	61.744148	0.051146846	-171.76144	-1564.4845	60.765331	-9.2799797	9.2799797	0.23845001	0.047884516	8156.7207	4.7561326	0.26488489	-162.80998	-1566.6337	17.66437	-9.4260397	9.4260397	0.35842001	646.5368	454.8176	191.71916	646.5368	0	580.80206	244.82538	263.09845	335.97672	0.70346749	0.29653251	1	0	0.89832801	0.378672	422.55371	0.89033329	0.059471525	4.4627848	1.6004901	1.0883297	405
0	BrC(=Cc1ccccc1)CC1(C(=O)C2(C)CCC1C2(C)C)C1(CC(Br)=Cc2ccccc2)C(=O)C2(C)CCC1C2(C)C	118	15	0.46666667	0.875	8	3.490531	10.562604	4991	91	12	86	109.02253	1.2677039	44	13	0.14285715	12	91	4	15	0.16483517	75	0	29.069963	24.325544	17.190794	14.818585	0	692.57599	42	2	38	0	0	0	0	2	0	0	47	30.346724	26.346724	19.681995	17.372595	0	0.3002032	6.5545888	250	1.4601433	2.0434299	-2.0434299	0.072108306	0.14493634	136.49236	51.184631	16.917038	0	0	0	0	85.639183	322.28479	0	0	0	27.133842	0	0.95758027	0.68014783	0.042419702	0.042419702	0.31985214	0	612.51801	435.05783	27.133842	27.133842	204.59402	0	2.0480001	-2.046	2.0480001	-2.046	0.071777344	0.14467253	0.95758027	0.68014783	0.042419702	0.042419702	0.31985214	0	612.51801	435.05783	27.133842	27.133842	204.59402	0	0.071777344	0.14467253	31.961069	10.78238	4.2620039	29.429802	9.9078484	3.9106772	6.9425244	103.92289	52.597107	17.813122	2	0	0	0	38	27.133842	0	0	0	561.59186	16.917038	0	10.6618	0	11.375222	47.724434	0	15.192742	6.110209	0	176.43184	148.4968	291.86429	18.003	47.724434	0	8.8215923	12.481359	0	289.64227	46.661591	291.86429	34.139999	0.79428637	639.65186	871.94745	9.7040005	4.215651	-295.33374	-3321.3196	200.1189	-8.5726995	8.5726995	-0.065739997	842.54077	559.34467	-0.31059653	165.2043	1.1639197	-2.4762659	3.723135	75.063179	0.53357375	40.272923	165.06863	4.4052882	-295.26532	-3194.6707	264.97681	-7.1737399	7.1737399	-2.5697801	0.90805995	13732.513	4.4528832	3.6502681	-280.51709	-3304.6223	127.39892	-8.82794	8.82794	-0.68555999	819.53302	457.20648	362.32651	808.22058	11.3124	936.35889	741.32001	94.879982	195.03886	0.5578866	0.44211337	0.98619652	0.013803471	1.1425518	0.90456396	610.55963	1.1152593	0.28513342	3.637078	2.533869	1.9421227	621
0	O=C1C(=CC(C)(C=C2C(=O)C3(C)CCC2C3(C)C)C(=O)OCC)C2CCC1(C)C2(C)C	118	10	0.5	1	5	3.2525268	9.6629333	2384	65	0	69	85.684982	1.2418113	38	13	0.18055555	0	72	5	15	0.20833333	67	0	20.477928	18.844934	11.895283	10.790112	1	426.59698	31	0	27	0	0	0	0	4	0	0	34	23.198307	19.491199	14.171322	11.531022	0	0.36875206	6.0874629	186	1.6224858	1.9198242	-1.9198242	0.1436334	0.16386481	145.02312	32.012836	0	16.917038	0	14.708499	0	76.71769	136.99588	0	0	0	40.700764	2.503756	0.87561089	0.55182421	0.092797279	0.12438908	0.44817579	0.031591807	407.66656	256.91809	43.204517	57.913017	208.6615	14.708499	1.929	-1.921	1.929	-1.921	0.14307931	0.1639771	0.87561089	0.55182421	0.092797279	0.12438908	0.44817579	0.031591807	407.66656	256.91809	43.204517	57.913017	208.6615	14.708499	0.14307931	0.1639771	24.134949	7.2479172	2.969322	20.90089	6.2452054	2.5491312	4.2106566	76.066132	46.331867	12.061503	3	0	0	0	24	40.700764	0	0	0	361.0112	34.129295	0	5.4590001	0	19.120686	82.58654	20.926258	8.8215923	6.37115	0	35.286369	75.473625	266.60812	12.0144	82.58654	0	8.8215923	6.37115	0	110.75999	40.046944	266.60812	60.439999	0.68773353	465.57959	620.29401	4.835	2.4549634	-228.15504	-2221.314	-130.04999	-9.5825396	9.5825396	-0.17087001	592.47284	403.17938	0.095267594	111.047	0.61914068	-4.6942391	0.63902283	70.901443	0.29980162	6.7781558	110.81347	6.2638192	-228.55687	-2169.1865	69.976013	-6.5489702	6.5489702	-2.90274	0.53981423	6354.3232	3.859453	5.5018153	-214.92094	-2196.5415	-59.477482	-6.65452	6.65452	-2.4962699	651.27118	461.05374	190.21747	594.85828	56.412933	889.37268	365.40775	270.83627	523.9649	0.70792896	0.29207104	0.91338027	0.086619727	1.365595	0.56106848	472.18414	0.95938599	0.16357356	3.4780581	2.2835546	1.4066738	444.65625
0	O=C1C(=CC(CC)C(=O)O)C2CCC1(C)C2(C)C	118	7	0.42857143	0.75	4	2.7364006	8.0669947	554	33	0	40	51.411381	1.2852845	22	8	0.19512194	0	41	3	9	0.21951219	38	0	11.617082	10.353372	6.7470455	6.1151905	1	250.338	18	0	15	0	0	0	0	3	0	0	19	13.715178	10.715178	8.2530546	6.5210037	0	0.52150291	5.2479277	100	2.1783907	1.3358531	-1.3358531	0.19948879	0.24765205	85.307716	4.2653861	0	8.458519	10.324173	14.708499	0	28.312479	87.245613	0	0	0	27.133842	7.7675405	0.78088176	0.55007821	0.12759908	0.21911827	0.44992176	0.091519184	213.58972	150.45947	34.901382	59.934055	123.0643	25.032671	1.3380001	-1.3380001	1.3380001	-1.3380001	0.19880418	0.24738416	0.78088176	0.55007821	0.12759908	0.21911827	0.44992176	0.091519184	213.58972	150.45947	34.901382	59.934055	123.0643	25.032671	0.19880418	0.24738416	14.409972	4.528616	1.8962963	12.368319	3.8497443	1.6005753	2.6452703	43.475445	25.966555	6.9739699	3	0	0	2	13	13.566921	0	0	0	187.49339	23.167019	27.133842	3.0488	0	13.433075	47.724434	25.385227	8.8215923	3.185575	0	17.643185	56.605217	133.30406	6.91188	47.724434	0	34.206818	3.185575	0	74.248398	13.433075	133.30406	54.369999	0.70020747	273.52377	357.51974	2.437	5.0238247	-137.82658	-969.03998	34.621422	-8.7359104	8.7359104	0.10633	228.3485	153.62381	0.37381878	49.601326	0.056432933	-6.2618942	-4.2094755	32.664524	0.11690484	-3.2358112	49.197044	4.2162204	-138.30141	-953.99738	54.131802	-9.4611998	9.4611998	-0.01419	0.79891592	2221.6223	2.9790084	6.9157691	-129.88118	-946.43268	-56.304539	-9.3485403	9.3485403	-1.1939	455.10379	298.18176	156.92203	346.05103	109.05276	398.96722	209.96167	141.25975	189.00555	0.65519512	0.34480491	0.76037824	0.23962173	0.87665105	0.46134895	289.49545	0.96801591	0.22006904	2.6086352	1.5510283	1.2237504	258.60938
0	O=C1Oc2ccccc2C(NCCCC)=C1	118	9	0.44444445	0.80000001	5	2.917897	7.692307	449	22	6	31	44.87101	1.4474519	15	5	0.15625	6	32	2	5	0.15625	24	0	9.3245678	8.0080719	5.577733	4.3618073	0	217.26799	16	0	13	0	0	0	1	2	0	0	17	11.380469	8.9662552	7.8088617	5.5067668	0	0.56510133	5.0874629	78	1.8845725	1.182127	-1.182127	0.24792616	0.24311151	72.743797	29.78545	8.6190128	0	0	14.708499	0	20.956217	64.213699	0	0	0	16.207567	0	0.86394626	0.4461365	0.071325377	0.13605374	0.55386353	0.064728357	196.31818	101.37749	16.207567	30.916067	125.85676	14.708499	1.183	-1.181	1.183	-1.181	0.2476754	0.2430144	0.86394626	0.4461365	0.071325377	0.13605374	0.55386353	0.064728357	196.31818	101.37749	16.207567	30.916067	125.85676	14.708499	0.2476754	0.2430144	12.456747	6.0743804	3.25	9.1241922	4.3480191	2.2862771	2.4795103	35.585896	19.932104	6.3546667	1	0	0	1	10	13.566921	0	0	5.6825762	162.57596	32.370327	0	2.3362	29.010639	7.7454643	23.862217	18.439579	3.185575	0	0	90.972672	37.736813	38.569443	6.2964702	23.862217	10.999887	18.01075	8.4290028	2.7567475	125.95274	26.185041	33.326015	38.330002	0.70494926	227.23424	308.20374	3.2980001	7.024394	-117.88765	-691.42072	-48.700619	-8.9470701	8.9470701	-0.61290997	43.072365	16.537094	-0.37784678	29.928541	0.0000393	-1.8306583	0.3080292	2.566129	0.061680928	-6.2674689	30.306387	5.6394024	-118.20312	-687.74866	-49.355999	-9.0924501	9.0924501	-0.79908001	0.720779	2436.248	3.348597	5.851131	-109.3263	-677.61688	-56.580849	-9.0743904	9.0743904	-0.81253999	448.99335	297.02396	151.96939	381.19986	67.79351	351.37936	179.47585	145.05458	171.9035	0.66153312	0.33846691	0.84900999	0.15099001	0.78259367	0.3997294	250.74791	0.95725954	0.028542139	3.3883221	1.5751929	0.57243729	226.96875
0	O=C1C=C2CCC3C4CCC(OCCC)C4(C)CCC3C2(C)CC1	118	13	0.46153846	0.85714287	7	3.256485	8.8726044	1241	48	0	58	66.681664	1.1496838	34	6	0.098360658	0	61	2	6	0.098360658	59	0	15.774316	14.957819	10.342857	9.614356	0	330.51199	24	0	22	0	0	0	0	2	0	0	27	16.949383	15.242276	11.487165	10.001567	0	0.44886449	5.7548876	138	1.5419592	1.3379993	-1.3379993	0.11666561	0.28102791	151.61418	21.966473	0	8.458519	0	0	0	81.86541	58.451572	0	0	0	13.566921	2.503756	0.95251358	0.46210182	0.047486413	0.047486413	0.53789818	0	322.35617	156.38766	16.070677	16.070677	182.03918	0	1.34	-1.34	1.34	-1.34	0.11641791	0.280597	0.95251358	0.46210182	0.047486413	0.047486413	0.53789818	0	322.35617	156.38766	16.070677	16.070677	182.03918	0	0.11641791	0.280597	17.415638	6.3106575	2.6441207	16.191078	5.8475485	2.4442582	3.9449215	62.994961	40.043037	9.730154	2	0	0	0	21	16.070677	0	0	0	285.66144	8.458519	0	5.3134999	0	5.6876111	41.330753	20.926258	13.232388	3.185575	0	17.643185	169.81564	99.978043	9.6740999	34.862103	0	13.232388	9.6542244	0	187.45883	26.613869	99.978043	26.299999	0.6587944	338.42685	501.69217	4.6690001	5.0102768	-170.31567	-1487.4612	-114.08359	-9.9226303	9.9226303	0.10974	241.77094	135.22701	-1.3991083	71.757904	0.26125926	-2.6069036	-0.49887818	25.598783	0.085269995	9.6810989	73.105766	4.1672931	-170.82843	-1458.5493	-65.323914	-10.10998	10.10998	-0.11792	0.78488737	5375.1431	4.0327511	4.6844211	-161.30704	-1467.2122	-105.8971	-10.08455	10.08455	-0.01211	583.44629	443.90259	139.5437	545.9671	37.479195	594.82947	186.98857	304.35886	407.84088	0.76082855	0.23917148	0.93576241	0.06423761	1.0195103	0.32048976	379.51028	0.90991384	0.098000802	3.705442	1.6815675	1.1599916	363.23438
0	O=C1NC(c2ccccc2)C(=C(N1C)C)C(=O)OCc1ccccc1	118	12	0.5	1	6	3.3405859	9.0112638	1496	40	12	45	67.501381	1.5000306	20	7	0.14893617	12	47	3	7	0.14893617	32	0	14.229918	12.05796	8.086421	5.7522707	0	336.39099	25	0	20	0	0	0	2	3	0	0	27	17.81119	13.819627	12.075387	7.9519253	0	0.42433795	5.7548876	128	1.6434448	2.1008301	-2.1008301	0.15391479	0.15557599	55.530556	75.755814	0	8.6190128	0	14.708499	17.440542	23.164757	122.54904	0	0	13.566921	13.566921	2.6406472	0.82182467	0.50494021	0.085671455	0.17817532	0.49505979	0.092503861	285.61917	175.48828	29.774488	61.923531	172.05443	32.14904	2.102	-2.098	2.102	-2.098	0.15366317	0.15586273	0.82182467	0.50494021	0.085671455	0.17817532	0.49505979	0.092503861	285.61917	175.48828	29.774488	61.923531	172.05443	32.14904	0.15366317	0.15586273	19.753086	9.2739229	4.8379841	14.424451	6.6763444	3.4457572	3.8521042	53.141861	28.33614	9.7049265	2	0	0	1	17	27.133842	0	0	5.6825762	256.77649	41.352348	0	3.7620001	18.01075	15.699734	34.862103	0	6.37115	38.839512	0	176.43184	3.9819686	78.114487	9.4731703	58.724319	3.1243138	18.01075	16.295441	0	197.35811	12.57542	66.223206	58.639999	0.7208041	347.54269	466.68851	3.368	3.2195387	-182.56064	-1381.0729	-38.115761	-9.0559702	9.0559702	0.00796	65.246101	8.5434446	-4.302011	47.215111	0.1359936	-2.6947632	0.49833357	5.1435084	0.71334463	3.7097063	51.51712	3.2992098	-182.97684	-1370.0729	-35.696671	-9.3804398	9.3804398	-0.1188	0.51075208	4691.8569	3.7346525	3.1130316	-168.36998	-1354.7451	-56.049278	-8.9864702	8.9864702	-0.13456	579.82501	372.22552	207.59949	516.07758	63.747417	782.41803	435.54373	164.62602	346.8743	0.64196181	0.35803819	0.8900575	0.10994251	1.3494037	0.75116408	370.38312	1.0170552	0.15313824	3.1569049	2.286932	1.2353879	330.75
0	BrC(c1ccccc1)C(=O)c1ccc2CCc3cccc1c32	118	10	0.5	1	5	3.1272647	8.6346369	997	38	16	37	47.707855	1.2894014	15	3	0.075000003	17	40	1	3	0.075000003	22	0	13.637276	11.265066	8.4378586	7.0998411	1	351.24298	22	1	20	0	0	0	0	1	0	0	25	15.104083	13.104083	10.75402	9.5993195	0	0.47938794	5.643856	122	1.4704711	1.112111	-1.112111	0.16316108	0.26120999	19.270084	46.919247	0	8.458519	0	0	0	28.445324	166.17389	0	0	0	13.566921	0	0.95203221	0.73607183	0.047967788	0.047967788	0.26392815	0	269.26706	208.18613	13.566921	13.566921	74.64785	0	1.113	-1.11	1.113	-1.11	0.16262354	0.26126125	0.95203221	0.73607183	0.047967788	0.047967788	0.26392815	0	269.26706	208.18613	13.566921	13.566921	74.64785	0	0.16262354	0.26126125	15.5232	6.4814816	2.8106508	12.283291	5.0674729	2.1783907	2.8293295	49.053894	18.646105	9.3127604	1	0	0	0	20	13.566921	0	0	0	248.83023	8.458519	0	5.3527398	0	5.6876111	0	0	36.604515	37.736813	0	181.57777	4.2803254	45.954094	9.3907499	23.862217	0	0	17.022625	5.1459289	214.16866	5.6876111	45.954094	17.07	0.81713289	282.83398	429.84805	5.6859999	3.6624498	-149.15311	-1023.3177	45.079849	-8.7458096	8.7458096	-0.69129997	78.277626	13.278289	1.3924181	47.491276	0.002982879	-2.0878286	0.70643723	5.5934663	0.085846484	11.205176	46.098858	3.2381959	-149.06265	-1016.3764	35.06683	-8.7990904	8.7990904	-0.78707999	0.65833956	4625.4688	3.6288919	3.6784368	-140.79581	-1008.3599	36.515049	-8.8283701	8.8283701	-0.86405998	539.51648	264.12637	275.39011	521.45508	18.061363	293.97266	305.68301	11.263723	11.710354	0.48956129	0.51043874	0.96652305	0.033476945	0.5448817	0.56658697	328.76767	1.1342998	0.051947623	3.6887014	1.7342393	0.84072959	309.65625
0	O=C(O)C1(C)CCC(CCc2ccccc2)C1(C)C	118	10	0.5	1	5	3.0991187	8.1838598	719	32	6	43	51.803417	1.2047306	24	8	0.18181819	6	44	1	8	0.18181819	37	0	12.14799	11.292529	7.1506929	6.7229619	0	260.37698	19	0	17	0	0	0	0	2	0	0	20	14.096012	12.096012	8.8768454	7.7221451	0	0.5023343	5.321928	100	1.9119368	1.3236851	-1.3236851	0.20100451	0.24994108	76.776947	21.326929	0	0	10.324173	14.708499	0	55.761471	98.769875	0	0	0	13.566921	7.7675405	0.84492719	0.5881753	0.071352154	0.15507281	0.41182467	0.083720654	252.63522	175.8658	21.334461	46.367134	123.13655	25.032671	1.327	-1.3279999	1.327	-1.3279999	0.20045215	0.24924698	0.84492719	0.5881753	0.071352154	0.15507281	0.41182467	0.083720654	252.63522	175.8658	21.334461	46.367134	123.13655	25.032671	0.20045215	0.24924698	15.39	5.7800002	2.8800001	12.825631	4.7647924	2.3540628	3.216393	47.527031	27.194967	7.7872033	2	0	0	2	16	0	0	0	0	234.91888	14.708499	27.133842	4.1462698	0	7.7454643	23.862217	25.385227	7.5963712	18.868406	0	88.215919	56.605217	99.978043	7.7010798	23.862217	0	29.796022	3.185575	0	163.68954	7.7454643	99.978043	37.299999	0.66187018	299.00235	393.39587	4.4320002	4.2554655	-136.56465	-978.5495	-99.54129	-9.4857597	9.4857597	0.41280001	62.591892	10.650186	-0.12032413	36.159252	0.12704878	-2.6518009	0.31640428	6.9295287	0.033035718	8.4094725	36.279575	4.1744413	-136.94714	-966.15533	-62.741859	-9.3778496	9.3778496	0.15094	0.67588872	3675.5728	3.7571731	4.1261744	-128.9252	-964.09613	-100.88939	-9.6194496	9.6194496	0.26302001	499.89017	307.83838	192.05176	428.25497	71.63517	408.50156	255.04474	115.78662	153.4568	0.61581206	0.38418794	0.85669816	0.14330181	0.8171826	0.51020157	308.38089	0.92532223	0.12608314	3.3329282	1.3099912	1.1834624	281.39062
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(=O)C(=O)OCC)C(=O)C(=O)OCC	118	12	0.5	1	6	3.2510018	9.154623	1589	43	6	38	67.879448	1.7863013	12	12	0.31578946	6	38	6	12	0.31578946	26	0	13.545824	8.5689144	7.0485196	4.0689139	1	368.254	26	0	14	0	0	0	2	10	0	0	26	20.016144	9.4472294	12.149172	5.0472069	0	0.39124358	5.7004399	124	3.0950918	2.8329213	-2.8329213	0.11812553	0.10917227	25.592316	75.805878	4.4170794	0	0	30.316141	29.416998	49.750259	0	0	0	0	122.12978	5.0075121	0.45429087	0.51655656	0.37127319	0.54570913	0.48344341	0.17443594	155.56552	176.88756	127.13729	186.87044	165.54842	59.733139	2.8329999	-2.8329999	2.8329999	-2.8329999	0.11824921	0.10907166	0.45429087	0.51655656	0.37127319	0.54570913	0.48344341	0.17443594	155.56552	176.88756	127.13729	186.87044	165.54842	59.733139	0.11824921	0.10907166	24.038462	11.111111	6.2608695	17.231398	7.8499517	4.3774796	5.2025247	42.861515	23.294483	8.157629	4	0	0	0	10	54.267685	0	0	0	147.02399	132.60275	0	0.9946	0	41.037384	69.724205	143.72253	54.095581	0	0	35.286369	0	72.165527	8.1677799	131.61987	0	101.87002	6.37115	5.513495	35.286369	68.718666	66.652031	178.38	0.92492312	342.43597	398.14551	1.52	1.8656284	-241.44344	-1625.1792	-169.68279	-11.59473	11.59473	-2.7371299	64.34996	15.789549	-8.7271986	29.14362	0.40669757	-8.5625801	2.2155204	2.4642336	1.6868776	14.330337	37.870819	2.1873796	-242.26993	-1602.6583	-150.11568	-11.69113	11.69113	-2.70312	0.8562299	4891.8071	3.6446927	2.3382049	-221.06763	-1586.902	-201.09882	-11.58058	11.58058	-2.6807301	556.49847	262.22021	294.27826	278.16977	278.3287	742.86981	833.69037	32.058071	90.820518	0.47119662	0.52880335	0.49985722	0.50014275	1.3349	1.4980999	343.84558	1.2855645	0.1338208	3.3561647	1.9135662	1.2277362	286.45312
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cc(ccc1OC)c1ccccc1	118	17	0.47058824	0.8888889	9	3.8412883	10.509531	5814	94	12	54	98.150009	1.8175929	12	13	0.23636363	12	55	1	13	0.23636363	42	0	19.860695	12.118802	10.427912	5.8987174	0	645.30896	42	0	22	0	17	0	1	2	0	0	43	32.957821	13.543606	18.664034	7.6548314	0	0.28107527	6.4262648	232	2.4057932	4.5327454	-4.5327454	0.10155801	0.076303996	24.997658	62.077316	0	8.6190128	0	0	37.627407	28.926888	73.529427	0	202.44681	0	13.566921	2.6406472	0.8815335	0.70661974	0.035665546	0.1184665	0.29338023	0.082800947	400.59711	321.11069	16.207567	53.834976	133.3214	37.627407	4.5310001	-4.5339999	4.5310001	-4.5339999	0.10152284	0.076312304	0.8815335	0.70661974	0.035665546	0.1184665	0.29338023	0.082800947	400.59711	321.11069	16.207567	53.834976	133.3214	37.627407	0.10152284	0.076312304	38.183884	12.310002	6.2399998	30.792522	9.8723087	4.9850779	7.237936	58.894516	37.103485	10.557751	1	0	0	1	36	13.566921	0	0	5.6825762	393.66815	30.611359	0	8.3100996	10.999887	43.797562	23.862217	0	0	35.383869	0	147.51663	0	262.32211	10.77437	23.862217	265.32181	20.528027	5.2434282	27.138649	141.14548	5.2587838	35.383869	38.330002	1.1327548	454.43207	569.68109	10.9102	4.353354	-523.70575	-3910.2737	-797.59735	-9.1585197	9.1585197	-1.08175	102.97678	12.677802	8.2930784	54.271385	0.24637111	1.2006328	0.60439301	5.5271373	3.0521269	29.649687	45.978306	0							0.68529147	18313.777	5.3272748	4.5278635	-478.2594	-3773.2659	-848.349	-9.3624296	9.3624296	-1.49893	741.44708	240.80125	500.64578	715.67163	25.775425	1091.0706	2269.928	259.84454	1178.8575	0.32477203	0.675228	0.96523631	0.034763675	1.471542	3.0614836	473.70612	1.5220113	0.072641678	5.2315321	1.8956045	1.4100089	423.98438
0	O=C(Nc1ccc(C)cc1)C(CC)c1ccc(C)cc1	118	12	0.5	1	6	3.273788	8.3338938	874	28	12	41	52.362316	1.2771297	21	8	0.19047619	12	42	1	8	0.19047619	29	0	12.311507	11.403259	7.0395641	6.3354397	0	267.37198	20	0	18	0	0	0	1	1	0	0	21	14.53517	12.828063	9.5965557	8.2027082	0	0.48464775	5.3923173	98	1.8127055	1.3403177	-1.3403177	0.17357597	0.24295759	57.884182	34.123089	0	8.6190128	12.949531	0	0	72.915016	96.694183	0	0	0	13.566921	0.13689101	0.9102245	0.61744666	0.04615806	0.089775503	0.38255337	0.043617442	270.23547	183.313	13.703812	26.653343	113.57581	12.949531	1.342	-1.342	1.342	-1.342	0.17362146	0.24292101	0.9102245	0.61744666	0.04615806	0.089775503	0.38255337	0.043617442	270.23547	183.313	13.703812	26.653343	113.57581	12.949531	0.17362146	0.24292101	16.371881	7.8520408	4.7647057	12.084268	5.695106	3.4117336	3.4410594	47.584652	24.575348	8.4061384	1	0	0	1	16	13.566921	0	0	5.6825762	239.33595	19.649082	0	4.43574	0	23.269535	23.862217	0	9.5567245	0	4.4107962	141.14548	18.868406	102.73479	8.4019699	23.862217	0	0	13.967521	20.767498	160.01389	5.2587838	99.978043	29.1	0.65550852	296.88882	407.88483	4.355	3.182765	-135.35457	-940.7428	-12.13262	-8.5197201	8.5197201	0.1239	51.631775	4.7743559	-1.3515203	41.513653	0.029782567	-1.3406606	0.40289399	4.7928467	0.23525825	0.11824498	42.865173	2.9563196	-135.63817	-932.77258	-2.38746	-8.60427	8.60427	-0.185	0.49118549	3791.0806	3.7655077	3.0780261	-126.30573	-924.06158	-16.9834	-8.5163603	8.5163603	-0.00266	561.93939	347.32294	214.61644	544.61676	17.322638	466.10736	288.01526	132.70648	178.0921	0.61807901	0.38192099	0.96917349	0.030826526	0.82946205	0.51253796	329.60922	0.91850817	0.10212678	3.5642843	2.1773562	1.1390485	291.09375
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1)c1ccc(OCC)cc1	118	14	0.5	1	7	3.4677331	8.7187662	1277	34	17	39	64.643822	1.6575338	16	5	0.11904762	17	42	0	5	0.11904762	25	0	13.455243	9.9806099	8.3968201	4.9778328	0	324.40799	23	0	17	0	0	0	4	1	0	1	26	15.648053	11.53517	11.347668	6.8232632	0	0.46357921	5.7004399	124	1.3177646	1.6061045	-1.6061045	0.12966815	0.21478294	15.004698	74.594444	13.741035	11.190562	13.166624	0	0	69.97583	81.035141	18.842079	0	3.8753545	0	2.503756	0.93568993	0.57984549	0.020988783	0.064310089	0.42015451	0.043321308	284.38379	176.23216	6.3791108	19.545734	127.69736	13.166624	1.605	-1.607	1.605	-1.607	0.12959501	0.21468575	0.93568993	0.57984549	0.020988783	0.064310089	0.42015451	0.043321308	284.38379	176.23216	6.3791108	19.545734	127.69736	13.166624	0.12959501	0.21468575	16.467455	7.4861112	3.52	12.740485	5.7193294	2.6636412	3.1681318	48.690689	24.327312	9.2447863	2	0	0	1	15	18.842079	0	0	9.4210396	226.59668	35.319462	0	3.5592999	10.999887	52.990814	0	20.926258	3.185575	0.69307917	0	164.30215	2.3471277	70.788986	9.1139698	0	46.102474	0.69307917	10.776131	23.401724	158.78867	20.926258	65.545555	51.970001	0.76744533	303.92953	422.71155	3.9070001	5.4221888	-161.95602	-1114.4476	139.70416	-8.3791904	8.3791904	-0.64927	61.495831	15.40077	1.5532821	38.642818	0.023450922	-1.7198519	-0.85672843	5.7968931	0.29508415	2.4886243	37.089539	5.0576692	-163.78017	-1113.1654	80.127693	-8.7417297	8.7417297	-0.53957999	0.32212245	5863.0376	4.2512393	5.9527631	-146.81221	-1085.149	113.97544	-8.7769804	8.7769804	-0.92210001	583.24823	317.84088	265.40735	566.01147	17.236769	510.13461	426.50961	52.433521	83.624985	0.54494959	0.45505044	0.97044694	0.029553059	0.87464404	0.73126602	341.78131	1.0548246	0.044527948	4.4559207	1.6967523	0.94027257	307.54688
0	N(=Cc1ccccc1)c1cc2NC(Cc2cc1CCc1ccccc1)c1ccccc1	118	14	0.42857143	0.75	8	3.6459663	9.6310387	2877	45	24	57	67.381851	1.1821377	26	6	0.098360658	24	61	1	7	0.1147541	36	0	17.538189	16.590975	10.953491	9.9330101	0	402.54099	31	0	29	0	0	0	2	0	0	0	35	20.882257	19.468044	15.348469	13.623724	0	0.37643659	6.129283	164	1.1787976	1.6799086	-1.6799086	0.076385848	0.16688715	52.183743	87.741882	8.6190128	0	0	0	0	49.401543	196.07846	0	0	0	5.8194671	0	0.98544568	0.62849361	0.014554339	0.014554339	0.37150639	0	394.02466	251.29947	5.8194671	5.8194671	148.54465	0	1.681	-1.681	1.681	-1.681	0.07614515	0.16656752	0.98544568	0.62849361	0.014554339	0.014554339	0.37150639	0	394.02466	251.29947	5.8194671	5.8194671	148.54465	0	0.07614515	0.16656752	22.775511	11.421457	6.1186266	15.906261	7.873364	4.1776819	4.0398641	70.576614	30.403381	12.849964	1	0	0	1	27	5.6825762	0	0	5.6825762	354.21164	13.399102	0	7.0271101	0	18.01075	17.214357	0	15.927875	73.390747	0	299.93414	3.9819686	5.513495	13.06087	0	16.78553	0	19.909843	23.524246	356.53934	0	17.214357	24.389999	0.66231322	399.84412	607.7804	7.2080002	2.3315976	-194.38318	-1613.6292	129.83427	-7.9816799	7.9816799	-0.22126	106.25921	18.528988	-0.14790012	69.228226	0.019894566	-1.1362553	0.37239465	7.9214182	1.6473544	10.188291	69.376122	2.1277399	-194.58319	-1602.0233	125.69226	-8.1091099	8.1091099	-0.30862001	0.34319505	10701.707	5.1561017	2.4621294	-180.35457	-1586.6589	118.97291	-7.9514499	7.9514499	-0.31463999	758.81848	449.36032	309.45816	752.7326	6.0858674	755.37469	520.19916	139.90216	235.17552	0.59218419	0.40781578	0.99197984	0.008020189	0.99546164	0.68553835	464.02484	0.92458451	0.059415761	4.5136571	2.8793991	1.1002196	435.375
0	[O-][nH0+]1o[nH0]c2cc(OC)ccc12	118	7	0.42857143	0.75	4	2.4573007	6.855412	187	16	9	18	33.142502	1.8412502	6	2	0.10526316	10	19	0	2	0.10526316	9	0	6.351223	4.2320509	3.3453424	1.7380339	0	166.136	12	0	7	0	0	0	2	3	0	0	13	8.552042	4.8533711	5.8088617	2.4663265	0	0.68129086	4.7004399	62	1.9776757	1.0189893	-1.0189893	0.24527182	0.34128824	48.137821	34.050835	0	0	13.399102	0	0	24.509808	4.0280342	0	0	0	26.266487	2.503756	0.7241956	0.37481779	0.1881689	0.2758044	0.62518221	0.087635487	110.7265	57.308086	28.770243	42.169346	95.587761	13.399102	1.0190001	-1.018	1.0190001	-1.018	0.24533857	0.34184676	0.7241956	0.37481779	0.1881689	0.2758044	0.62518221	0.087635487	110.7265	57.308086	28.770243	42.169346	95.587761	13.399102	0.24533857	0.34184676	8.5917158	3.3950617	1.5625	5.9750457	2.2735815	1.0154725	1.1320628	20.926758	10.689242	4.1178269	2	0	0	0	4	27.850786	0	0	0	83.083916	37.690376	0	0.4698	17.857542	19.596598	0	26.836138	0	45.344765	0	57.217827	0	5.2434282	3.9521	16.81855	30.596485	26.836138	5.2434282	4.2882738	52.929554	0	35.383869	60.720001	0.86632562	152.89584	191.77084	1.285	5.4968143	-101.75977	-468.82092	81.597008	-8.9956598	8.9956598	-1.5375201	32.585213	16.535789	-3.9193263	13.779467	0.0000108	-9.1749506	-0.33493885	2.6039193	0.042296648	0.000967131	17.698793	5.1025276	-102.10803	-468.50574	45.754421	-9.01406	9.01406	-1.63533	1.5140665	1061.9557	2.5282576	5.0508447	-91.973076	-452.44135	53.630192	-8.9628601	8.9628601	-1.56411	322.22232	210.36691	111.85541	226.73146	95.490852	214.36388	113.8688	98.511505	100.49508	0.65286261	0.34713736	0.70364916	0.29635084	0.66526705	0.35338584	165.96407	1.1616633	0.015377455	2.4327457	1.2841287	0.30167475	143.01562
0	[nH0]1c2ccccc2[nH0]c(Cc2ccccc2)c1Cc1ccccc1	118	11	0.45454547	0.83333331	6	3.2447896	8.8987951	1340	35	22	42	51.311188	1.2216949	18	4	0.088888891	23	45	0	4	0.088888891	22	0	13.391544	12.497117	8.2073584	7.3129311	0	310.39999	24	0	22	0	0	0	2	0	0	0	27	16.192024	14.77781	11.882143	10.249149	0	0.44886449	5.7548876	126	1.3965588	1.3689208	-1.3689208	0.065383591	0.18112379	34.464172	86.513611	0	0	0	0	0	28.926888	147.05885	0	0	11.365152	0	0	0.96313947	0.60763371	0.036860511	0.036860511	0.39236632	0	296.9635	187.35089	11.365152	11.365152	120.97778	0	1.374	-1.368	1.374	-1.368	0.065502182	0.18128654	0.96313947	0.60763371	0.036860511	0.036860511	0.39236632	0	296.9635	187.35089	11.365152	11.365152	120.97778	0	0.065502182	0.18128654	17.415638	8.5895061	4.6011772	11.624993	5.6230469	2.9700778	2.7236617	52.922276	22.317726	9.9272804	2	0	0	0	18	11.365152	0	0	0	257.353	26.798204	0	4.8113399	0	33.57106	0	0	11.884645	37.736813	0	251.29286	0	0	9.8034	0	33.57106	0	11.884645	4.2882738	284.74139	0	0	25.780001	0.67252797	308.32867	461.54214	5.6413298	0.18374167	-150.76152	-1142.2722	109.37491	-9.4030304	9.4030304	-0.62295997	71.697807	5.1361403	1.8252258	58.367226	0.027724635	-1.2422124	0.81765378	6.0447631	0.23304464	1.3043017	56.542	0.044877611	-150.89351	-1135.3224	98.22419	-9.2875299	9.2875299	-0.71969002	0.028419213	4247.5825	3.6992192	0.048999999	-139.06267	-1119.627	97.602928	-9.4763498	9.4763498	-0.86216003	584.49347	336.18362	248.30983	571.96497	12.528478	461.91632	339.68787	87.873795	122.22845	0.57517087	0.4248291	0.97856522	0.021434762	0.79028481	0.58116621	352.43317	0.9592737	0.11830196	2.9516513	2.6518245	1.015222	323.57812
0	[O-][N+](=Nc1ccccc1)c1cc(c(N=Nc2ccccc2)cc1C)C(C)C	118	15	0.46666667	0.875	8	3.6096079	9.2089367	1998	40	18	49	70.905792	1.447057	22	8	0.15686275	18	51	2	10	0.19607843	31	0	15.702656	13.505553	8.8964443	7.4194436	0	358.44501	27	0	22	0	0	0	4	1	0	0	29	19.225405	15.526733	13.041714	9.9980373	0	0.40063059	5.8579812	136	1.531051	1.4959431	-1.4959431	0.16042335	0.13069688	63.816856	64.583733	0	0	6.6995511	0	0	57.720928	138.0984	18.842079	26.386564	0	0	0	0.98218906	0.6408326	0	0.017810939	0.3591674	0.017810939	369.44855	241.04797	0	6.6995511	135.10014	6.6995511	1.499	-1.498	1.499	-1.498	0.16010673	0.13084112	0.98218906	0.6408326	0	0.017810939	0.3591674	0.017810939	369.44855	241.04797	0	6.6995511	135.10014	6.6995511	0.16010673	0.13084112	21.702734	10.683761	6.237401	15.057512	7.2992153	4.2127805	4.0706677	58.591446	26.988554	10.825381	4	0	0	0	18	45.228642	0	0	0	284.55292	29.362017	0	7.4595199	0	3.9240644	0	26.836138	6.37115	49.989021	4.4107962	211.71822	0	111.00504	10.77034	3.9240644	49.989021	26.836138	10.781946	11.02699	211.71822	0	99.978043	65.830002	0.69869453	376.1481	513.02106	6.7940001	3.2691138	-184.81335	-1404.6002	170.83533	-9.3127499	9.3127499	-0.71594	79.246056	4.3667283	-2.267807	54.679935	0.06079416	1.2430637	0.42582971	6.0189652	0.4721885	13.693803	56.947742	3.4735873	-185.15672	-1399.947	142.39818	-9.1006804	9.1006804	-0.82578999	0.84877199	8051.0889	4.7393203	3.7058015	-168.40643	-1378.9003	134.45885	-9.2657003	9.2657003	-0.79683	670.43774	383.436	287.00174	666.54633	3.8914328	574.77057	429.92859	96.434265	144.84196	0.5719189	0.42808113	0.9941957	0.005804317	0.85730642	0.64126551	412.93976	0.98225135	0.033324149	4.6194382	2.0118244	0.843274	364.92188
0	Brc1ccc(cc1)C=NO	118	7	0.42857143	0.75	4	2.4925668	6.2827125	127	10	6	16	28.838741	1.8024213	6	2	0.125	6	16	1	3	0.1875	9	0	6.7451396	3.8867514	3.5502217	2.1100423	0	200.035	10	1	7	0	0	0	1	1	0	0	10	7.3973413	4.6902347	4.8256984	3.0412414	0	0.72192812	4.321928	44	2.1773739	0.66263437	-0.66263437	0.37217036	0.40132487	2.2522078	38.072845	0	0	10.324173	0	0	26.718348	68.134659	10.885262	0	0	11.166143	0	0.8717407	0.69771338	0.066642202	0.12825933	0.30228665	0.061617121	146.06332	116.90441	11.166143	21.490316	50.649227	10.324173	0.66299999	-0.662	0.66299999	-0.662	0.37254903	0.4018127	0.8717407	0.69771338	0.066642202	0.12825933	0.30228665	0.061617121	146.06332	116.90441	11.166143	21.490316	50.649227	10.324173	0.37254903	0.4018127	8.1000004	4	2.6508875	7.3404922	3.5813148	2.3499849	2.6288612	21.272758	7.8492422	4.3905101	2	0	0	1	8	10.885262	0	0	0	131.61908	0	16.965525	2.3304999	0	0	42.818459	0	3.185575	19.399862	0	73.627838	0	45.954094	4.5088801	0	19.399862	25.604103	3.185575	3.0551045	70.572739	0	63.168449	32.59	1.0045413	167.55363	199.13071	2.8770001	0.93066591	-80.557289	-327.7991	29.556549	-9.3118696	9.3118696	-0.54493999	21.173269	1.4598024	0.27896526	18.156092	0.000201999	-2.7019842	0.38696462	1.1685299	0.039329991	0.001678724	17.877125	0.83501434	-80.454674	-327.1265	18.343439	-9.30931	9.30931	-0.65319997	0.099009261	1710.4796	2.9241924	0.75550908	-74.974167	-318.99152	38.43153	-9.5050802	9.5050802	-0.63173002	344.67374	141.88515	202.7886	285.02802	59.645733	94.069847	134.24606	60.903461	40.176205	0.41165057	0.58834946	0.82695019	0.17304982	0.27292433	0.38948733	175.32948	1.3281709	0.0000104	2.3922603	1.3175864	0.007714098	150.60938
0	N1=C2C=CCC=C2C=2CCCCC1=2	118	6	0.33333334	0.5	4	2.3871365	7.1120486	219	19	0	25	30.057304	1.2022922	12	0	0	0	27	4	0	0	23	0	7.585042	7.1378284	4.9816709	4.5344572	0	170.235	13	0	12	0	0	0	1	0	0	0	15	8.6733618	7.9662552	6.4494896	5.6329932	0	0.67461002	4.9068904	72	1.783419	0.58014208	-0.58014208	0.122451	0.43320891	59.551468	19.495708	0	0	0	0	0	49.268696	24.509808	0	0	0	5.6825762	0	0.96414965	0.50130564	0.035850346	0.035850346	0.49869439	0	152.82568	79.461082	5.6825762	5.6825762	79.04718	0	0.57999998	-0.579	0.57999998	-0.579	0.12241379	0.43350604	0.96414965	0.50130564	0.035850346	0.035850346	0.49869439	0	152.82568	79.461082	5.6825762	5.6825762	79.04718	0	0.12241379	0.43350604	8.3199997	3.2925169	1.3333334	6.1006227	2.3450291	0.92631072	1.1004722	30.221516	14.438484	5.2620764	1	0	0	0	10	5.6825762	0	0	0	130.88504	13.399102	0	2.9695899	0	2.7567475	0	0	0	25.913427	18.868406	52.929554	75.473625	0	5.4452	0	16.78553	0	9.1278973	18.868406	128.40317	2.7567475	0	12.36	0.66981065	158.50826	254.15392	1.85	2.7627096	-82.689346	-474.47205	69.746841	-8.92803	8.2473297	-5.0792098	81.973557	32.183109	-0.11199705	14.692557	2.1501236	-4.4585266	-5.1242037	27.792967	51.23774	10.279007	14.804555	2.423111	-82.835045	-472.56073	49.786991	-8.9690905	8.3987598	-5.23561	0.37148514	1126.735	2.572684	2.7561865	-76.650932	-464.19922	59.316559	-9.1131401	8.3683596	-5.2215199	374.32257	267.09082	107.23174	356.728	17.594574	154.91269	62.087177	159.8591	92.825508	0.7135312	0.2864688	0.95299625	0.047003772	0.4138481	0.16586544	199.84012	0.91501135	0.044487707	2.6686029	1.4267353	0.5628646	186.04688
0	O=C(CC(C)(C)C(=O)O)c1cc(C)ccc1C	118.2	8	0.5	1	4	2.8756995	7.8887963	518	25	6	35	46.408398	1.3259543	18	9	0.25714287	6	35	2	9	0.25714287	27	0	10.702868	9.4391575	5.5769958	4.9451408	0	234.295	17	0	14	0	0	0	0	3	0	0	17	13.215178	10.215178	7.7368879	6.004837	0	0.52255934	5.0874629	84	2.6084669	1.3211714	-1.3211714	0.20110473	0.25042573	70.625259	12.796158	0	8.458519	10.324173	14.708499	0	54.167339	62.005161	0	0	0	27.133842	7.7675405	0.77635419	0.56373692	0.1302356	0.22364581	0.43626305	0.093410201	208.05243	151.07388	34.901382	59.934055	116.91261	25.032671	1.324	-1.322	1.324	-1.322	0.20090635	0.25037822	0.77635419	0.56373692	0.1302356	0.22364581	0.43626305	0.093410201	208.05243	151.07388	34.901382	59.934055	116.91261	25.032671	0.20090635	0.25037822	15.058824	5.7600002	4	11.552552	4.3393188	2.9699559	2.9488358	39.048275	21.593725	6.7094765	3	0	0	2	12	13.566921	0	0	0	187.49339	23.167019	27.133842	2.98704	0	13.433075	23.862217	25.385227	33.418941	0	0	52.929554	18.868406	133.30406	6.6280298	47.724434	0	25.385227	9.5567245	0	71.797958	13.433075	133.30406	54.369999	0.69900572	267.98648	335.18323	2.671	1.5708195	-130.19327	-825.23901	-122.66557	-9.2802896	9.2802896	-0.23322999	49.125175	6.1773257	-2.1003475	32.931713	0.08794152	-2.9379723	1.2017581	4.7106996	3.2826297	4.0157404	35.032059	1.5539716	-130.58711	-814.64105	-99.848877	-9.4136	9.4136	-0.42765	0.18030046	2245.9011	3.0960917	1.57508	-122.21383	-811.35962	-129.1069	-9.38694	9.38694	-0.31380001	454.12686	274.4292	179.69766	364.49286	89.63401	363.34427	237.5603	94.731544	125.78396	0.60430074	0.39569926	0.80262339	0.19737658	0.80009419	0.52311438	275.86844	0.93495947	0.091983013	2.8143461	1.8653908	0.85355467	250.59375
0	o1c2CCC(C)(c3cc(oc3c2c2cc(C)ccc12)C)c1ccccc1	118.5	11	0.45454547	0.83333331	6	3.1474874	9.1442003	1439	51	20	48	57.931606	1.2069085	22	4	0.07692308	21	52	0	4	0.07692308	31	0	15.426863	14.610366	9.249671	8.4331741	0	342.43799	26	0	24	0	0	0	0	2	0	0	30	17.88854	16.474327	12.559499	10.926505	0	0.43230852	5.9068904	152	1.4649168	1.5727915	-1.5727915	0.09094616	0.29218143	68.568413	40.597015	33.834076	0	0	0	0	87.378456	92.2771	0	0	0	0	5.0075121	0.98471749	0.56357694	0.015282528	0.015282528	0.43642306	0	322.65506	184.66307	5.0075121	5.0075121	142.9995	0	1.572	-1.572	1.572	-1.572	0.090966918	0.29262087	0.98471749	0.56357694	0.015282528	0.015282528	0.43642306	0	322.65506	184.66307	5.0075121	5.0075121	142.9995	0	0.090966918	0.29262087	18.055555	6.8052931	2.9512141	12.90846	4.7946062	2.0575409	2.3804221	58.513447	27.882553	10.434861	0	0	0	0	20	0	0	0	0	273.1615	38.841591	0	6.56181	0	0	0	0	20.454367	37.883099	0	174.83223	18.868406	99.978043	10.4607	19.014692	0	0	20.454367	16.043571	196.52547	0	99.978043	26.280001	0.68635386	327.66257	498.92337	6.5339999	1.068507	-174.05351	-1401.6737	33.19994	-8.1317101	8.1317101	-0.29646999	60.916534	8.319273	-2.5262985	45.221313	0.040234122	-3.4220724	0.45924029	7.5307307	0.24370864	-0.65425831	47.747612	0.84026545	-174.41643	-1391.6683	6.0080299	-8.3126402	8.3126402	-0.47485	0.60210437	5030.8701	3.8329272	0.72393024	-163.40186	-1381.8826	8.9776201	-8.2510405	8.2510405	-0.37026	597.09094	395.97446	201.1165	585.31445	11.776492	622.47186	316.15515	194.85796	306.31671	0.66317278	0.33682725	0.98027688	0.019723112	1.0425075	0.52949244	369.73102	0.97678083	0.10615361	3.6530657	2.0091627	1.1902134	350.57812
0	FC1(F)c2ccccc1cccc2	118.5	5	0.40000001	0.66666669	3	2.0808771	7.1581202	206	26	10	21	28.184917	1.342139	8	0	0	10	22	0	0	0	12	0	6.8747311	6.1188021	4.0326648	3.6547005	0	178.181	13	0	11	0	2	0	0	0	0	0	14	9.3115549	7.3115549	6.2103434	5.2103434	0	0.64772749	4.8073549	68	2.2199917	0.8453775	-0.8453775	0.35370776	0.23052126	4.4170794	34.123089	0	0	0	2.2331963	0	0	98.03923	0	23.817272	0	0	0	0.98626822	0.74928737	0	0.013731772	0.25071263	0.013731772	160.39667	121.85651	0	2.2331963	40.773365	2.2331963	0.84500003	-0.84600002	0.84500003	-0.84600002	0.35384616	0.23049645	0.98626822	0.74928737	0	0.013731772	0.25071263	0.013731772	160.39667	121.85651	0	2.2331963	40.773365	2.2331963	0.35384616	0.23049645	9.5510206	3.6300001	1.7751479	6.6176715	2.4292185	1.1530504	1.2365977	25.808344	11.151656	4.8403063	0	0	0	0	13	0	0	0	0	156.9355	0	0	3.576	0	0	0	0	6.37115	0	1.824073	141.14548	0	29.920227	4.7182999	0	29.920227	1.824073	6.37115	0	141.14548	0	0	0	0.76934522	162.62987	231.60085	4.2279201	3.3097634	-107.79893	-535.09845	1.03587	-8.9777498	8.9777498	-0.69134003	83.645164	10.821417	2.8149879	28.663889	1.2210637	-2.501714	-4.5731835	8.9713974	0.044717807	38.540585	25.8489	3.5625324	-107.33903	-532.05383	1.1206599	-9.0373297	9.0373297	-0.91864997	0.62381738	818.25372	2.1429563	3.1251063	-99.927628	-517.07947	1.6964	-9.1790199	9.1790199	-0.80813998	335.00055	173.86392	161.13664	332.96036	2.0401864	146.91501	136.32159	12.72728	10.593414	0.51899588	0.48100409	0.9939099	0.006090099	0.43855155	0.40692946	177.18668	1.0829614	0.1804339	1.9529601	1.5172995	0.82956886	164.53125
0	O=C(OC1CCC2(C)C(CCC3C4CC=C(C=Cc5ccccc5)C4(C)CCC32)C1)C	118.5	17	0.47058824	0.8888889	9	3.7407262	9.5850906	2786	58	6	69	79.185493	1.1476158	38	7	0.09589041	6	73	3	8	0.10958904	64	0	19.478905	18.662407	12.509778	11.865828	1	418.621	31	0	29	0	0	0	0	2	0	0	35	21.639618	19.93251	14.89865	13.504804	0	0.37643659	6.129283	176	1.2376142	1.7149147	-1.7149147	0.15120044	0.18197694	142.44388	43.293404	0	0	0	14.708499	0	74.027588	135.53459	0	0	0	13.566921	2.503756	0.92776173	0.52955681	0.037717633	0.072238252	0.47044316	0.034520622	395.29944	225.63284	16.070677	30.779177	200.44577	14.708499	1.714	-1.714	1.714	-1.714	0.15110852	0.18203034	0.92776173	0.52955681	0.037717633	0.072238252	0.47044316	0.034520622	395.29944	225.63284	16.070677	30.779177	200.44577	14.708499	0.15110852	0.18203034	22.775511	8.9818439	4.1813335	19.357441	7.5904536	3.5188737	4.7397337	77.982132	44.415867	12.623407	1	0	0	0	28	13.566921	0	0	0	362.87103	17.212255	0	7.2104998	0	7.7454643	41.330753	0	20.82876	3.185575	0	123.50229	168.59042	99.978043	12.6223	34.862103	0	17.643185	12.839799	0	274.44952	25.388649	99.978043	26.299999	0.6590448	426.07861	635.19354	7.2090001	1.8940475	-211.50208	-1952.7899	-58.21162	-8.8817701	8.8817701	-0.02318	497.17593	275.31628	-3.7544863	120.4754	0.4748863	-2.5705609	1.1656159	81.935974	0.26617157	18.714499	124.04855	1.9779274	-211.99554	-1939.554	-3.04913	-8.8994904	8.8994904	-0.05483	0.15123776	9735.8477	4.822546	1.9831283	-199.86906	-1939.2375	-47.111778	-9.0409698	9.0409698	-0.16902	716.54816	515.8714	200.67679	676.30951	40.238647	884.20355	343.96002	315.19458	540.24353	0.71993959	0.28006044	0.94384378	0.056156233	1.2339764	0.48002359	469.79889	0.93172467	0.11874394	4.1071234	2.2216973	1.4152836	449.29688
0	OC1C(NCC(O)(C)CC)C2CCC1(C)C2(C)C	118.5	8	0.5	1	4	2.8400054	8.0466127	574	32	0	47	59.580868	1.267678	29	11	0.22916667	0	48	0	11	0.22916667	48	0	12.454906	11.060478	7.2940664	6.170032	0	255.40199	18	0	15	0	0	0	1	2	0	0	19	13.767585	11.060478	8.1556311	6.170032	0	0.52150291	5.2479277	102	2.0864584	1.5153481	-1.5153481	0.13871551	0.25715551	122.97294	9.1703148	8.6190128	0	20.648346	0	0	44.851616	74.990707	0	0	0	0	15.671971	0.87767845	0.4563925	0.052780926	0.12232155	0.54360753	0.069540627	260.60458	135.5143	15.671971	36.320316	161.41061	20.648346	1.5190001	-1.517	1.5190001	-1.517	0.13824885	0.25708637	0.87767845	0.4563925	0.052780926	0.12232155	0.54360753	0.069540627	260.60458	135.5143	15.671971	36.320316	161.41061	20.648346	0.13824885	0.25708637	14.409972	4.25	1.983471	14.409972	4.25	1.983471	3.4023545	48.440998	32.363003	7.2419648	3	0	0	3	15	0	0	0	0	232.13385	0	32.816418	1.9226	68.781204	0	10.450618	18.439579	4.4107962	0	0	0	56.605217	166.63008	7.3324299	0	50.770454	22.421547	10.450618	0	56.605217	18.439579	166.63008	52.490002	0.66188073	296.9249	385.87314	2.5880001	2.4012115	-137.43382	-1034.4219	-120.51051	-9.1241398	9.1241398	0.94837999	312.32773	199.68309	0.71722466	68.43985	0.065987274	0.80145913	2.2449026	39.815281	0.19223191	2.4085493	67.656639	2.3330548	-137.95232	-1009.4612	-79.059128	-9.7232704	9.7232704	0.57549	0.42311129	2767.7468	3.2919333	1.4681857	-129.02832	-1015.593	-111.99544	-9.2157803	9.2157803	0.85320997	492.46185	374.02231	118.43954	429.99414	62.467701	568.13989	179.67278	255.58278	388.4671	0.75949502	0.24050499	0.8731522	0.1268478	1.1536729	0.36484608	308.99097	0.90492874	0.13577504	3.1229434	1.5771942	1.1507318	282.23438
0	Brc1cccc(c1)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]	118.5	10	0.5	1	5	3.0912499	8.6573248	1008	36	12	34	59.741188	1.7570938	12	7	0.2	12	35	2	7	0.2	21	0	13.416517	8.9641018	6.9756722	3.9760678	0	366.16699	22	1	15	0	0	0	1	5	0	0	23	16.275656	10.284093	10.472764	5.5993195	0	0.4530769	5.523562	110	2.113668	1.7510664	-1.7510664	0.16247216	0.19720303	66.710968	55.212666	19.125578	8.458519	0	6.6995511	0	36.764713	68.134659	0	0	0	47.497971	5.0075121	0.81121576	0.50190932	0.16742171	0.18878426	0.49809068	0.021362538	254.4071	157.40485	52.505482	59.205032	156.20728	6.6995511	1.753	-1.75	1.753	-1.75	0.16200799	0.19714285	0.81121576	0.50190932	0.16742171	0.18878426	0.49809068	0.021362538	254.4071	157.40485	52.505482	59.205032	156.20728	6.6995511	0.16200799	0.19714285	18.340265	8.203125	4.3083901	14.913397	6.6002989	3.440089	4.4742217	42.561516	20.454485	8.3726931	1	0	0	0	13	13.566921	0	0	0	220.48999	71.013672	0	3.6788001	21.999775	12.773228	0	50.935009	30.233366	70.767738	0	108.91421	0	59.197697	8.4498901	30.947832	21.999775	50.935009	16.858006	5.811852	105.85911	5.6876111	116.72183	81.349998	0.93285596	313.61212	392.52255	3.9247401	5.4441705	-183.99426	-1158.5184	-36.081558	-9.7297096	9.7297096	-1.10596	85.502136	17.736534	-3.3330142	45.215302	0.17245445	-6.500463	2.0575032	3.4305618	0.45409903	16.889776	48.548317	5.5399666	-184.19925	-1148.9735	-35.301762	-9.6842203	9.6842203	-1.20882	0.95929116	5115.3857	3.7376583	5.5741477	-170.92152	-1136.7555	-48.88237	-9.8482199	9.8482199	-1.1693799	540.50385	280.66827	259.83554	428.17587	112.32794	492.01147	454.71222	20.832727	37.299278	0.51927155	0.48072842	0.79217917	0.20782082	0.91028309	0.84127474	322.4238	1.2579006	0.10971259	3.3807104	1.7139493	1.119789	291.09375
0	O=C(OCCC)C1=C(NC(C)=C(C(=O)OCCC)C1c1ccccc1)C	118.5	12	0.5	1	6	3.2029183	9.1599836	1552	42	6	53	74.959152	1.4143237	27	13	0.24074075	6	54	4	13	0.24074075	44	0	15.925522	13.792529	9.0847692	7.1909227	0	357.44998	26	0	21	0	0	0	1	4	0	0	27	19.104084	14.982763	12.506437	8.7187443	0	0.40176207	5.7548876	126	2.2684882	1.9900588	-1.9900588	0.14667828	0.15659092	90.327744	68.291061	8.6190128	0	0	29.416998	0	57.106522	98.769875	0	0	0	27.270733	5.0075121	0.83967328	0.48895535	0.08388111	0.16032673	0.51104468	0.076445624	323.11423	188.15465	32.278244	61.695244	196.65482	29.416998	1.992	-1.992	1.992	-1.992	0.14658634	0.15662651	0.83967328	0.48895535	0.08388111	0.16032673	0.51104468	0.076445624	323.11423	188.15465	32.278244	61.695244	196.65482	29.416998	0.14658634	0.15662651	22.29081	11.111111	5.75	17.640604	8.7054558	4.4728522	5.9065194	59.271412	35.924587	10.278673	2	0	0	1	17	27.133842	0	0	5.6825762	281.24435	47.823612	0	3.8278	18.01075	15.490929	69.724205	41.852516	3.185575	11.884645	4.4107962	88.215919	37.736813	133.30406	10.02187	69.724205	0	18.01075	19.481016	0	125.95274	57.343445	133.30406	64.629997	0.70146596	384.80945	509.57568	4.4679999	4.5701408	-197.28842	-1569.4432	-140.64679	-8.5725203	8.5725203	-0.15572	53.771564	11.474983	-1.4918075	43.018719	0.10813694	-0.49689808	0.14603029	4.869966	1.9791205	-5.8462696	44.510525	4.2153735	-197.89211	-1552.6631	-130.03792	-8.7996902	8.7996902	-0.25604999	0.27535808	5391.6377	3.8837628	4.1782398	-183.93687	-1546.1405	-139.62482	-8.6631498	8.6631498	-0.208	664.3194	468.52722	195.79219	617.98401	46.335403	933.30621	390.01804	272.73502	543.28821	0.70527405	0.29472598	0.9302513	0.069748677	1.4049058	0.58709419	417.73843	0.97389525	0.29320577	3.6112256	2.055006	1.9554236	367.03125
0	Clc1[nH0]c(c[nH0]c1C(C)(C)C)C(=O)Nc1ccccc1OC	118.5	11	0.45454547	0.83333331	6	3.3242486	8.6100616	1116	34	12	40	67.063583	1.6765896	18	9	0.21951219	12	41	1	9	0.21951219	28	0	13.731568	10.386751	7.1784878	4.3660254	0	319.79199	22	0	16	1	0	0	3	2	0	0	23	16.328062	11.499636	10.324718	5.5134201	0	0.4530769	5.523562	112	1.8778884	1.8191115	-1.8191115	0.15185803	0.19012962	63.386131	72.726624	6.6995511	17.62977	0	12.949531	0	24.509808	110.33479	0	0	5.6825762	19.249496	2.6406472	0.87932944	0.48365992	0.082108364	0.12067056	0.51634008	0.038562201	295.28668	162.41731	27.57272	40.522251	173.39162	12.949531	1.8200001	-1.822	1.8200001	-1.822	0.15164836	0.1899012	0.87932944	0.48365992	0.082108364	0.12067056	0.51634008	0.038562201	295.28668	162.41731	27.57272	40.522251	173.39162	12.949531	0.15164836	0.1899012	18.340265	7.7134986	4.75	14.771034	6.1439705	3.7531927	4.1251273	47.246273	26.271727	8.7517767	3	0	0	1	11	24.932074	0	0	5.6825762	236.99921	53.021217	0	3.7147	10.999887	56.840595	0	0	29.375711	35.383869	0	90.858871	0	147.12686	8.70292	23.862217	44.570946	0	10.756924	23.839277	87.787094	5.2587838	174.51056	64.110001	0.76808262	335.80893	416.35101	2.9595301	4.6177077	-170.44611	-1136.072	-9.7670698	-8.6793699	8.6793699	-0.98597997	84.192032	15.088067	3.3749359	54.559948	0.008549044	-1.192948	1.7897592	5.8243642	1.1678956	6.9213424	51.185013	4.3935084	-169.97633	-1125.5286	-12.03104	-8.6298599	8.6298599	-1.23595	0.7377913	5328.9033	4.0821137	4.0745091	-154.51794	-1111.63	-27.67518	-8.6056204	8.6056204	-1.0796601	571.27094	367.05072	204.22021	519.15356	52.117386	668.03229	372.08923	162.83049	295.94305	0.64251602	0.35748401	0.90876943	0.091230594	1.1693791	0.65133584	337.11691	1.0355539	0.04410927	4.274652	1.6944691	0.89777136	308.8125
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(=O)C(=O)C)C(=O)C(=O)C	118.5	8	0.5	1	4	2.9203296	8.6811371	967	37	6	30	54.187168	1.8062389	8	8	0.26666668	6	30	6	8	0.26666668	18	0	11.315114	7.1547008	5.6487074	3.6547005	1	308.202	22	0	12	0	0	0	2	8	0	0	22	17.187716	8.0330153	10.073162	4.7876935	0	0.43949699	5.4594316	108	3.0910268	2.2045732	-2.2045732	0.13085119	0.13105404	63.087669	28.841743	4.4170794	0	33.834076	13.399102	0	12.254904	0	0	0	0	122.12978	0	0.39070261	0.48346013	0.43937209	0.60929739	0.51653987	0.16992532	108.60139	134.38469	122.12978	169.36296	143.57968	47.233181	2.2030001	-2.2030001	2.2030001	-2.2030001	0.13073082	0.13118474	0.45156306	0.48346013	0.43937209	0.54843694	0.51653987	0.10906485	125.51844	134.38469	122.12978	152.44592	143.57968	30.316141	0.13073082	0.13118474	20.045454	8.203125	4.75	13.440325	5.3851471	3.0706496	3.2899148	35.070343	15.089656	6.8537431	4	0	0	0	8	54.267685	0	0	0	102.90704	115.09528	0	1.0464	0	36.921677	47.724434	101.87002	54.095581	0	0	35.286369	0	72.165527	6.9773798	109.62009	0	101.87002	6.37115	5.513495	35.286369	22.750444	66.652031	159.92	0.93974227	277.96436	327.96439	0.662	3.8769865	-200.13635	-1210.0403	-74.527061	-11.0903	11.0903	-2.45329	59.432533	9.454668	-13.048077	20.790003	0.29436749	-7.8518658	2.0976846	1.9922208	1.8323287	24.803591	33.838078	4.2048974	-200.75592	-1191.9362	-63.511219	-11.24087	11.24087	-2.42418	1.0553193	3398.0708	3.3204618	4.196981	-182.64218	-1173.5173	-116.86109	-11.2351	11.2351	-2.3601401	480.41861	234.15923	246.25938	208.26808	272.15054	515.85278	542.5094	12.100155	26.656641	0.48740664	0.51259333	0.43351376	0.56648624	1.0737568	1.1292431	282.41132	1.2839242	0.055383712	2.9234991	2.072681	0.68800879	240.04688
0	Clc1ccc2oc(C=CC(=O)C)c(c2c1)c1oc(C)cc1	118.5	9	0.44444445	0.80000001	5	3.0269096	8.5168753	888	30	14	34	50.626263	1.4890078	13	5	0.1388889	15	36	2	6	0.16666667	19	0	12.40009	10.041451	6.8969684	5.309401	1	300.741	21	0	17	1	0	0	0	3	0	0	23	14.982763	11.568549	10.041714	7.2540202	0	0.48250595	5.523562	112	1.7248868	1.4556736	-1.4556736	0.10521141	0.31589597	32.320602	32.066242	33.834076	8.458519	0	0	0	123.27969	29.581947	0	0	0	13.566921	5.0075121	0.93321323	0.61642039	0.066786759	0.066786759	0.38357961	0	259.54108	171.43607	18.574432	18.574432	106.67944	0	1.456	-1.455	1.456	-1.455	0.10508242	0.3161512	0.93321323	0.61642039	0.066786759	0.066786759	0.38357961	0	259.54108	171.43607	18.574432	18.574432	106.67944	0	0.10508242	0.3161512	15.879017	6.6299357	3.5045972	11.629207	4.7734537	2.4903057	2.6434038	43.174309	19.421692	8.2964554	1	0	0	0	13	13.566921	0	0	0	207.99513	47.30011	0	5.2831202	0	5.6876111	23.862217	0	10.897642	19.014692	0	125.40328	17.643185	105.80067	8.3718004	42.876907	0	0	10.897642	19.544178	105.85911	23.330795	105.80067	43.349998	0.78185731	278.11551	384.64948	4.0289998	1.0747958	-159.88994	-991.45624	-6.6143699	-8.5488901	8.5488901	-1.23799	27.945297	5.2160039	-5.2716799	18.085085	0.021885473	-4.3393264	-0.30755299	2.0859931	0.054132707	2.8438835	23.356766	1.2933391	-159.42267	-983.90985	-46.469769	-8.6674099	8.6674099	-1.1614701	0.57868779	4371.9497	3.8127756	1.3368242	-147.86089	-973.65259	-30.563379	-8.6141005	8.6141005	-1.25401	545.61658	276.02313	269.59344	504.80121	40.815399	401.88968	392.25848	6.4296818	9.6312103	0.5058921	0.49410787	0.92519403	0.074806005	0.73657894	0.71892697	315.70764	1.0437299	0.036819577	3.027108	2.7219636	0.58085442	288.14062
0	BrC1(Br)C(=O)NN(c2ccccc2)C1=O	118.5	7	0.42857143	0.75	4	2.6259718	7.5274262	341	24	6	21	42.199566	2.0095031	6	1	0.045454547	6	22	2	1	0.045454547	14	0	10.578383	4.8867512	5.7037134	2.4106836	1	333.96698	15	2	9	0	0	0	2	2	0	0	16	11.052042	5.7675848	7.0317106	3.3938468	0	0.59002918	5	80	2.0589705	1.3686259	-1.3686259	0.20678149	0.19614713	0	28.026482	0	8.6190128	0	25.899061	0	24.509808	124.01441	0	0	0	31.009195	0	0.76491767	0.74163467	0.12809591	0.23508234	0.25836533	0.10698645	185.16971	179.53342	31.009195	56.908257	62.544556	25.899061	1.369	-1.368	1.369	-1.368	0.20672023	0.19590643	0.76491767	0.74163467	0.12809591	0.23508234	0.25836533	0.10698645	185.16971	179.53342	31.009195	56.908257	62.544556	25.899061	0.20672023	0.19590643	11.484375	4.1076388	1.96875	11.920063	4.2753434	2.0537658	3.3974907	29.744759	12.375242	6.161078	2	0	0	1	8	27.133842	0	0	9.4210396	166.29218	32.598614	0	1.5505	20.89002	10.517568	47.724434	0	0	0	0	88.215919	0	94.664932	6.2655702	47.724434	0	20.89002	0	2.7567475	88.215919	10.517568	91.908188	49.41	1.1843972	242.07797	281.97211	2.5583601	2.77895	-129.80591	-649.63977	36.01347	-9.2419701	9.2419701	-1.07449	42.741852	12.642319	2.2258291	23.818493	0.0000962	-4.0867896	-1.0336497	2.7086985	0.25840211	4.6058965	21.592665	2.3463578	-129.54646	-649.4964	9.5556097	-9.2034302	9.2034302	-1.39987	0.3698397	2858.666	2.9257009	2.3962157	-120.3746	-635.43817	4.5942202	-9.2356195	9.2356195	-1.59843	424.66995	121.65723	303.0127	356.12918	68.540756	166.54875	414.52136	181.35547	247.97263	0.28647479	0.71352518	0.8386023	0.16139771	0.39218399	0.97610247	234.5078	1.5552564	0.036104981	2.6400323	1.4368199	0.50164074	214.73438
0	O=C(Nc1ccccc1C#Cc1ccccc1)C	118.5	10	0.5	1	5	3.1486831	8.0286398	666	22	12	31	41.474369	1.3378829	13	5	0.15625	12	32	1	6	0.1875	18	1	10.104401	9.1961527	5.6921582	4.9880338	0	235.286	18	0	16	0	0	0	1	1	0	0	19	12.794683	11.087576	8.7540197	7.3601732	0	0.52150291	5.2479277	86	1.7490343	1.1956713	-1.1956713	0.18580559	0.27208865	35.960915	45.088024	0	8.6190128	12.949531	0	0	49.019615	92.89151	0	0	0	13.566921	0.13689101	0.89678544	0.60261577	0.053067744	0.10321455	0.3973842	0.050146807	231.57907	155.61493	13.703812	26.653343	102.61749	12.949531	1.196	-1.1950001	1.196	-1.1950001	0.18561873	0.27196652	0.89678544	0.60261577	0.053067744	0.10321455	0.3973842	0.050146807	231.57907	155.61493	13.703812	26.653343	102.61749	12.949531	0.18561873	0.27196652	14.409972	7.5555553	4.8979592	9.3978195	4.7900052	3.0403864	2.5008671	38.730309	15.829691	7.3723636	1	0	0	1	14	13.566921	0	0	5.6825762	207.71896	19.649082	0	3.0448079	0	23.269535	23.862217	34.061146	6.37115	0	0	158.78867	0	36.082764	7.3167701	23.862217	0	0	40.432297	20.767498	158.78867	5.2587838	33.326015	29.1	0.67762202	258.23242	347.22308	3.901	3.375658	-119.3606	-710.2998	60.090611	-8.7136898	8.7136898	-0.21532001	41.498795	3.5536571	-2.4390097	32.602642	0.00117454	-1.7951831	0.49711224	3.1332839	0.085674264	1.7109246	35.041653	2.9544401	-119.51943	-706.8811	56.62571	-8.6399498	8.6399498	-0.24072	0.49567002	3226.0479	3.7028606	3.2545865	-110.56035	-694.8819	55.792679	-8.6616602	8.6616602	-0.28676	507.18021	297.25214	209.92807	466.2272	40.952999	355.51355	250.86404	87.324059	104.6495	0.58608782	0.41391221	0.91925353	0.08074645	0.70096099	0.49462509	281.27563	0.92643678	0.07077869	3.440392	2.0186279	0.91529095	253.96875
0	O=Nc1ccc(cc1)C(=O)OC1Cc2ccccc21	118.5	12	0.5	1	6	3.2934899	8.1599693	780	26	12	30	45.794724	1.5264908	11	4	0.125	12	32	2	4	0.125	18	0	10.075217	8.4032593	5.9993258	4.9491944	0	253.25699	19	0	15	0	0	0	1	3	0	0	21	13.242276	9.828063	9.2751884	6.7659864	0	0.51875818	5.3923173	100	1.4358438	1.1846716	-1.1846716	0.24849238	0.2558082	19.440624	43.293404	6.6995511	0	0	14.708499	0	64.32196	49.019615	16.965525	0	0	13.566921	2.503756	0.86647928	0.63498986	0.069714934	0.13352072	0.36501011	0.063805781	199.74068	146.37778	16.070677	30.779177	84.142075	14.708499	1.186	-1.184	1.186	-1.184	0.24789207	0.25591215	0.86647928	0.63498986	0.069714934	0.13352072	0.36501011	0.063805781	199.74068	146.37778	16.070677	30.779177	84.142075	14.708499	0.24789207	0.25591215	13.959184	6.1854935	3.0295858	9.5100956	4.115139	1.9782722	2.059756	37.240723	15.857277	7.1119809	3	0	0	0	13	41.417706	0	0	0	157.3606	23.911806	0	3.6341701	0	7.7454643	10.999887	24.098869	33.418941	38.692966	0	141.14548	6.4686494	2.7567475	7.0310502	34.862103	19.82456	24.098869	16.025373	2.7567475	160.01389	7.7454643	0	55.73	0.76633584	230.51985	330.47781	3.681	1.5705925	-140.32591	-819.07196	22.136749	-9.5350704	9.5350704	-1.35294	54.375088	10.52428	-0.61553299	37.99321	0.007003764	-1.4516157	0.015658027	3.3543141	0.13246249	2.4806221	38.608746	2.0285597	-140.63602	-813.09863	3.5636899	-9.4616804	9.4616804	-1.36449	0.38342518	3745.1846	3.8455272	1.7431414	-129.46832	-800.54108	21.544149	-9.6329803	9.6329803	-1.3425699	480.82172	243.78503	237.03668	448.34296	32.478771	289.12906	280.65143	6.7483559	8.4776239	0.50701755	0.49298248	0.93245155	0.067548469	0.60132277	0.58369124	269.19727	1.0835973	0.052768063	3.6218133	1.5146322	0.83197761	233.71875
0	Clc1ccc([N+](=O)[O-])c(N)c1	118.5	6	0.5	1	3	2.3280098	6.6127062	150	14	6	16	32.880585	2.0550365	5	2	0.125	6	16	1	2	0.125	9	0	6.2070045	3.2320509	3.182411	1.7380339	0	172.571	11	0	6	1	0	0	2	2	0	0	11	8.4307213	3.8533711	5.1090608	2.4663265	0	0.68403846	4.4594316	52	2.4838595	0.95288283	-0.95288283	0.30281961	0.31144798	16.774651	23.523743	17.238026	0	0	6.6995511	0	24.509808	29.581947	0	0	0	40.582169	0	0.70246208	0.59577107	0.25537848	0.29753792	0.4042289	0.042159434	111.62817	94.67392	40.582169	47.281719	64.23597	6.6995511	0.95300001	-0.95200002	0.95300001	-0.95200002	0.30325288	0.31197479	0.70246208	0.59577107	0.25537848	0.29753792	0.4042289	0.042159434	111.62817	94.67392	40.582169	47.281719	64.23597	6.6995511	0.30325288	0.31197479	9.090909	3.5999999	2.2145329	7.4451408	2.8832083	1.7384502	1.9514447	19.877966	6.4820352	4.0420933	0	0	0	1	6	0	0	0	17.742489	85.555214	47.330151	0	1.8566999	32.897186	7.0856161	0	50.935009	0	0	0	56.430161	0	44.66214	4.2858801	7.0856161	0	50.935009	0	9.014102	85.826744	0	39.148643	71.839996	0.94095796	158.9099	183.39926	1.796	4.2647471	-98.108124	-418.29184	14.73109	-9.2682199	9.2682199	-1.07076	42.348137	7.6934819	-0.20976311	23.874441	0.000371454	-5.3310928	0.9848035	2.23405	1.7425203	7.5609879	24.084204	3.7836761	-97.444572	-414.59317	31.6609	-9.8670597	9.8670597	-1.24239	0.95053685	1141.9247	2.5723782	4.2531824	-87.31559	-404.12311	6.55795	-9.3062	9.3062	-1.2237	320.7413	135.70851	185.03279	231.47398	89.267303	129.33022	176.15121	49.324276	46.821003	0.42310894	0.57689106	0.7216844	0.2783156	0.40322283	0.5492003	162.67975	1.2703639	0.000108697	1.8731656	1.6116904	0.019529248	135.84375
0	O=C(OCC)C=1C(N=NC=1C)C	118.5	6	0.5	1	3	2.449873	6.8687649	195	15	0	23	37.988178	1.6516598	11	6	0.26086956	0	23	3	6	0.26086956	20	0	7.4180307	5.7071066	3.8012438	2.4571068	1	167.188	12	0	8	0	0	0	2	2	0	0	12	9.1378279	6.0165076	5.6639023	2.8618073	0	0.65002245	4.5849624	56	2.4956205	0.97982144	-0.97982144	0.28724745	0.32092932	38.388474	36.881168	0	2.2085397	0	14.708499	0	56.243034	0	0	18.842079	0	13.566921	2.503756	0.83212197	0.49718863	0.087653868	0.16787805	0.50281137	0.080224179	152.56329	91.155792	16.070677	30.779177	92.186684	14.708499	0.99299997	-0.99400002	0.99299997	-0.99400002	0.29607251	0.3138833	0.83212197	0.49718863	0.087653868	0.16787805	0.50281137	0.080224179	152.56329	91.155792	16.070677	30.779177	92.186684	14.708499	0.29607251	0.3138833	10.083333	4.296875	2.25	7.5724158	3.133575	1.6031834	1.9773943	25.218723	16.219276	4.4989853	3	0	0	0	5	32.409	0	0	0	112.49236	30.611359	0	0.97438997	0	13.258959	34.862103	25.337055	0	33.326015	0	0	0	99.978043	4.6093998	34.862103	33.326015	4.4107962	0	0	0	34.185219	99.978043	51.02	0.75169545	183.34247	222.41454	1.0779999	2.7872245	-96.623894	-487.91245	-4.6768198	-10.60242	9.5854397	-6.0148602	67.274551	35.011505	-1.4739538	6.2867761	0.014560018	-0.13803077	-7.3484211	31.952358	43.218952	1.3577698	7.7607298	2.6696446	-96.977676	-483.96426	-32.73634	-10.77837	9.9748802	-6.2860599	0.54502922	1051.74	2.5081391	2.9837093	-87.920563	-474.63837	-19.42594	-10.48646	9.6110001	-6.0956702	367.73737	237.2578	130.47955	341.14578	26.59156	232.03813	127.60901	106.77824	104.42912	0.64518273	0.35481724	0.92768872	0.072311282	0.63098872	0.34701127	198.82106	0.99322677	0.082805626	2.3844087	1.6870427	0.68613666	168.32812
0	ClC(Cl)(Cl)C1OC(=O)c2ccccc2C1	118.9	7	0.42857143	0.75	4	2.6109216	7.5327721	338	23	6	22	38.481842	1.7491747	7	1	0.043478262	6	23	1	1	0.043478262	16	0	9.8120346	5.5938582	5.4726176	3.1278272	0	265.52298	15	0	10	3	0	0	0	2	0	0	16	11.052042	6.3449349	6.982182	4.088335	0	0.59002918	5	80	2.0617254	1.0650823	-1.0650823	0.27646968	0.28498477	19.440624	21.326929	4.9049287	0	0	14.708499	0	14.463444	125.51055	0	0	0	13.566921	2.503756	0.85778409	0.72100818	0.074254952	0.14221594	0.27899179	0.067960978	185.64648	156.04468	16.070677	30.779177	60.380981	14.708499	1.066	-1.067	1.066	-1.067	0.27579737	0.28491098	0.85778409	0.72100818	0.074254952	0.14221594	0.27899179	0.067960978	185.64648	156.04468	16.070677	30.779177	60.380981	14.708499	0.27579737	0.28491098	11.484375	4.1076388	2.3971462	12.190516	4.3795996	2.5650876	3.5593054	30.411551	11.786449	6.0327692	1	0	0	0	12	13.566921	0	0	0	180.66391	17.212255	0	3.1382699	0	7.7454643	17.468536	0	30.233366	18.868406	0	70.572739	0	117.44593	5.9639502	34.862103	0	0	12.839799	0	89.441139	7.7454643	117.44593	26.299999	0.97475904	216.42566	272.39859	3.3820801	5.3251786	-136.10132	-682.61743	-69.081467	-10.19809	10.19809	-0.78048003	41.119247	8.6581297	1.9357277	28.960493	0.021786563	-2.6041994	0.40953326	2.7172332	0.087541424	0.35207331	27.024765	5.6690426	-133.78656	-673.81641	-66.947227	-10.14948	10.14948	-0.98571998	0.81248546	2344.6184	2.9715636	4.7446542	-122.72694	-667.53674	-74.252434	-10.19991	10.19991	-0.79233003	411.58658	135.70886	275.87772	358.6745	52.912086	144.66565	294.36151	140.16884	149.69586	0.3297213	0.67027867	0.87144363	0.1285564	0.35148293	0.71518737	231.39946	1.251268	0.068108618	2.4701934	1.4426589	0.6446619	212.20312
0	O=C1c2cccc(OC)c2C1=O	119	6	0.5	1	3	2.3230491	6.8814173	182	17	6	18	26.264662	1.4591479	6	2	0.10526316	6	19	2	2	0.10526316	11	0	6.4567957	5.2320509	3.5146377	2.4940169	1	162.144	12	0	9	0	0	0	0	3	0	0	13	8.7151785	6.0080719	5.7532187	3.4831634	0	0.68129086	4.7004399	64	2.0733857	1.0529372	-1.0529372	0.22421803	0.32972685	27.206198	36.259377	0	0	16.917038	0	0	24.509808	12.254904	0	0	0	27.133842	2.503756	0.68283772	0.45237827	0.20191173	0.31716225	0.54762173	0.11525052	100.23029	66.402313	29.637598	46.554638	80.382614	16.917038	1.052	-1.053	1.052	-1.053	0.2243346	0.32953465	0.68283772	0.45237827	0.20191173	0.31716225	0.54762173	0.11525052	100.23029	66.402313	29.637598	46.554638	80.382614	16.917038	0.2243346	0.32953465	8.5917158	3.0470915	1.1479592	5.8155122	1.9800785	0.7221933	0.95959753	22.246758	10.391242	4.2656436	2	0	0	0	6	27.133842	0	0	0	87.500992	27.879314	0	1.0742	10.999887	11.375222	0	0	54.095581	35.383869	0	52.929554	0	5.2434282	4.1655002	47.724434	10.999887	0	11.614578	0	52.929554	11.375222	35.383869	43.369999	0.80556262	146.78493	201.28044	0.95999998	6.2796154	-95.090942	-432.69495	-19.32206	-9.8010502	9.8010502	-0.81300998	70.347023	51.982681	2.2221618	21.191988	0.0000581	-4.2344031	-7.619556	4.8561392	0.07333602	-0.064284578	18.969826	5.8284683	-95.385902	-431.9794	-48.668571	-9.5541697	9.5541697	-0.84957999	1.1094595	924.98419	2.3884532	5.3918095	-88.343575	-422.9772	-39.735569	-9.7520304	9.7520304	-0.79360998	336.28415	199.6198	136.66435	212.84039	123.44377	210.00003	143.90756	62.955441	66.092461	0.59360451	0.40639547	0.6329183	0.36708173	0.62447196	0.42793444	168.54306	1.0735791	0.018724417	2.2022753	1.561059	0.30135316	151.03125
0	O=C(OC1CCC2(C)C(CCC3C4CCC(=CC)C4(C)CCC32)C1)C	119	13	0.46153846	0.85714287	7	3.3333342	8.9832516	1412	50	0	61	69.615753	1.1412418	36	6	0.09375	0	64	2	7	0.109375	62	0	16.64456	15.828063	10.711066	10.067116	1	344.539	25	0	23	0	0	0	0	2	0	0	28	17.819626	16.11252	11.881013	10.487165	0	0.43513325	5.8073549	144	1.5175248	1.4153035	-1.4153035	0.18320867	0.22050038	163.7708	13.4357	0	0	0	14.708499	0	97.059494	51.958797	0	0	0	13.566921	2.503756	0.9137848	0.46242896	0.045015402	0.08621522	0.53757107	0.041199818	326.22479	165.08897	16.070677	30.779177	191.91501	14.708499	1.415	-1.415	1.415	-1.415	0.18303888	0.2204947	0.9137848	0.46242896	0.045015402	0.08621522	0.53757107	0.041199818	326.22479	165.08897	16.070677	30.779177	191.91501	14.708499	0.18303888	0.2204947	18.367348	6.5578513	2.8359375	17.127752	6.0967441	2.630554	4.1769404	66.088547	42.22945	10.166891	1	0	0	0	22	13.566921	0	0	0	295.21997	17.212255	0	5.9071002	0	7.7454643	41.330753	0	17.643185	3.185575	0	17.643185	169.81564	133.30406	10.1038	34.862103	0	17.643185	9.6542244	0	187.45883	7.7454643	133.30406	26.299999	0.65486604	357.00397	526.12134	5.3449998	1.7235183	-177.09805	-1581.4329	-134.10344	-9.2465096	9.2465096	1.1813999	223.9579	128.79025	-3.805747	65.861786	0.01055818	-1.3202317	-0.45140123	22.816166	0.09307728	6.9408474	69.665466	1.8355746	-177.63028	-1551.3743	-79.451714	-9.5993099	9.5993099	0.79426003	0.20924979	6183.4502	4.236393	1.8235166	-167.81955	-1559.6492	-126.12157	-9.4033804	9.4033804	1.06908	619.5199	494.28912	125.23074	578.41333	41.106529	699.41913	177.20149	369.05841	522.21765	0.79785842	0.2021416	0.93364775	0.066352241	1.1289697	0.28603035	404.15289	0.89943284	0.11158482	4.0115175	1.4058406	1.3400199	383.0625
0	O=C(O)C1C(CC(O)c2ccccc2)C2CCC1(C)C2(C)C	119	9	0.44444445	0.80000001	5	3.0437098	8.6459312	974	40	6	48	60.401257	1.2583596	26	9	0.18000001	6	50	1	9	0.18000001	43	0	13.620149	12.317472	8.2462788	7.560349	0	302.414	22	0	19	0	0	0	0	3	0	0	24	16.120956	13.120955	10.287529	8.5554781	0	0.46637034	5.5849624	124	1.7734978	1.6839271	-1.6839271	0.15649168	0.22992237	76.776947	30.497244	0	0	20.648346	14.708499	0	28.312479	117.51756	0	0	0	13.566921	15.535081	0.79702032	0.5508576	0.091641642	0.20297967	0.4491424	0.11133803	253.10422	174.93204	29.102001	64.458847	142.63104	35.356846	1.689	-1.684	1.689	-1.684	0.15630551	0.22980997	0.79702032	0.5508576	0.091641642	0.20297967	0.4491424	0.11133803	253.10422	174.93204	29.102001	64.458847	142.63104	35.356846	0.15630551	0.22980997	16.84375	5.8171744	2.5123968	14.411788	4.9381514	2.1205812	3.2348905	53.182617	29.381382	8.6337624	3	0	0	3	18	0	0	0	0	231.98598	14.708499	40.700764	3.9786999	25.385227	7.7454643	23.862217	25.385227	16.417963	0	0	88.215919	63.073864	99.978043	8.5357599	23.862217	25.385227	38.617615	9.6542244	0	144.82114	7.7454643	99.978043	57.529999	0.6922124	317.56308	436.88034	4.0359998	3.8684154	-162.74524	-1256.077	-129.37886	-9.5202398	9.5202398	0.066339999	327.98431	180.62865	-0.22925875	86.49382	0.1186226	-5.4384031	0.92303836	50.346859	0.35770428	9.7368383	86.670372	3.7221715	-163.2372	-1232.7719	-82.374969	-9.5620604	9.5620604	-0.03125	0.36835831	3869.7688	3.5771863	3.6572878	-153.24889	-1238.188	-125.06574	-9.6500998	9.6500998	0.00357	522.70453	316.26819	206.43633	426.00876	96.695747	534.17694	347.63879	109.83184	186.53816	0.60506111	0.39493889	0.81500876	0.18499123	1.0219482	0.66507709	328.82178	0.97528321	0.14787546	3.1596122	1.6730044	1.2150155	310.07812
0	O=C1OC(=CC2CCC=CC32OC(=O)C(OC)=C3OC)C(OC)=C1OC	119	11	0.45454547	0.83333331	6	3.204967	9.1459274	1531	48	0	46	68.586639	1.4910139	20	9	0.1875	0	48	6	10	0.20833333	42	0	14.989601	11.723615	8.0234232	4.3491888	0	364.35001	26	0	18	0	0	0	0	8	0	0	28	18.896976	12.654336	12.516734	5.3223152	0	0.41210872	5.8073549	138	1.8193328	2.6970348	-2.6970348	0.12036528	0.1283661	121.31756	63.980789	25.375559	16.917038	0	0	29.416998	41.912434	12.254904	0	0	0	32.141354	10.015024	0.7974329	0.27261558	0.11931107	0.20256712	0.72738439	0.083256051	281.75827	96.323715	42.15638	71.57338	257.00793	29.416998	2.698	-2.698	2.698	-2.698	0.1204596	0.12824315	0.7974329	0.27261558	0.11931107	0.20256712	0.72738439	0.083256051	281.75827	96.323715	42.15638	71.57338	257.00793	29.416998	0.1204596	0.12824315	20.727041	8.56633	3.5603333	16.955355	6.9478226	2.8700216	4.5308771	51.431862	35.276138	8.9747124	2	0	0	0	11	27.133842	0	0	0	223.88474	86.732132	0	1.6977	0	15.490929	113.72376	0	4.4107962	167.75261	0	52.929554	37.736813	0	8.6949997	113.72376	0	4.4107962	26.21714	0	90.666367	15.490929	141.53548	89.519997	0.80138177	353.33167	454.65219	1.77048	2.5531728	-222.87169	-1665.2368	-205.51668	-9.0370398	9.0370398	-0.87939	72.554329	41.161613	10.732158	43.622372	0.001688394	-5.3488088	0.84305602	3.5793819	0.29754081	-16.653782	32.890213	2.6439281	-223.72879	-1649.1969	-230.65517	-9.0461302	9.0461302	-0.98030001	0.41468719	4658.752	3.5758181	2.4311929	-207.58557	-1641.026	-214.75676	-9.1126204	9.1126204	-0.91820002	591.073	480.79987	110.27314	500.30957	90.763443	1297.198	297.51694	370.52673	999.68109	0.81343567	0.18656433	0.84644294	0.15355708	2.1946495	0.50335056	371.76605	1.1058187	0.23759852	3.0437708	2.2063768	1.4836581	329.48438
0	Clc1ccc([nH0]2[nH0]c(c([S+2]([O-])([O-])c3ccccc3)c2c2ccc([N+](=O)[O-])cc2)C(=O)OCC)c(Cl)c1	119	12	0.5	1	6	3.4066989	10.117641	3552	64	23	53	101.78915	1.9205501	17	9	0.16071428	23	56	2	9	0.16071428	31	0	20.918972	13.63531	12.692328	7.1771913	0	546.38696	36	0	24	2	0	0	3	6	0	1	39	26.034805	15.965891	17.145103	9.9562559	0	0.3281796	6.2854023	192	1.6962167	3.0201471	-3.0201471	0.10730331	0.15438114	68.54406	89.914032	0	6.6995511	0	17.583704	18.893101	80.022194	102.44141	9.4210396	0	0	47.497971	34.520279	0.75081861	0.57598609	0.17247489	0.24918139	0.42401391	0.076706499	357.04227	273.90289	82.01825	118.49506	201.63445	36.476803	3.0220001	-3.017	3.0220001	-3.017	0.10721377	0.15445808	0.75081861	0.57598609	0.17247489	0.24918139	0.42401391	0.076706499	357.04227	273.90289	82.01825	118.49506	201.63445	36.476803	0.10721377	0.15445808	28.994083	12.453062	6.2702169	23.695496	10.115523	5.0715532	6.6581206	68.947479	32.010517	13.673078	4	0	0	0	22	55.004482	0	0	0	323.97803	84.454308	0	5.8164001	0	81.442345	17.879154	71.861267	26.618963	3.1014678	0	227.4185	0	114.38005	13.42047	90.119408	18.439579	54.036476	2.7567475	18.457031	211.71822	28.671722	118.50257	124.08	0.88286114	475.53732	618.88214	5.7030001	7.1528816	-294.19644	-2439.7495	39.882469	-10.01389	10.01389	-1.54211	91.840355	14.66417	-5.2356935	58.950424	0.12110091	-12.418549	1.0832961	6.7573643	1.1370711	10.263997	64.186119	7.9612346	-294.35565	-2414.6882	124.68723	-10.10983	10.10983	-1.7392499	2.3434045	11025.42	4.4920793	7.8510332	-267.43442	-2385.6707	-19.577591	-9.8399696	9.8399696	-1.49772	758.29163	382.07227	376.21936	608.19788	150.09375	1154.6224	1135.0538	5.8529	19.568562	0.50385928	0.49614072	0.80206329	0.19793671	1.5226628	1.4968566	492.45297	1.2195288	0.14903797	3.5809324	2.7653339	1.3824345	448.03125
0	N=1NC(C)=C(Cc2ccccc2)C=1C	119	7	0.42857143	0.75	4	2.6959996	7.3029351	307	17	6	28	36.283421	1.2958364	14	4	0.13793103	6	29	2	4	0.13793103	21	0	8.5410719	7.5938582	4.8150039	4.1177902	0	186.258	14	0	12	0	0	0	2	0	0	0	15	9.9662552	8.552042	6.7708569	5.4543605	0	0.61744827	4.9068904	70	1.8419644	0.78488898	-0.78488898	0.19682176	0.2556482	49.523952	28.026482	0	8.6190128	0	0	0	41.912434	61.274521	0	3.8753545	9.4210396	0	0	0.95351142	0.57479268	0.046488576	0.046488576	0.42520729	0	193.23175	116.48335	9.4210396	9.4210396	86.169449	0	0.78500003	-0.78500003	0.78500003	-0.78500003	0.19617835	0.25605094	0.95351142	0.57479268	0.046488576	0.046488576	0.42520729	0	193.23175	116.48335	9.4210396	9.4210396	86.169449	0	0.19617835	0.25605094	10.515555	4.6799998	2.5344	7.3285823	3.1609018	1.6708488	1.6546378	32.655102	15.964898	5.8055792	1	0	0	1	10	9.4210396	0	0	9.4210396	158.08495	13.399102	0	2.4821701	17.888229	2.7567475	0	0	3.185575	41.473736	0	88.215919	0	66.652031	5.90907	0	16.663008	17.888229	9.1278973	0	107.08433	2.7567475	66.652031	24.389999	0.66384578	202.6528	280.57422	4.6810002	2.0138803	-92.862549	-551.94086	70.187981	-9.09797	9.09797	0.50929999	74.164955	30.896849	-0.4421483	16.966827	0.004261293	-1.2127998	-3.8593669	28.305336	34.835552	1.851048	17.408976	2.012325	-93.069885	-548.4292	44.616322	-9.2500696	9.2500696	0.24539	0.36807582	1423.7151	2.7647386	2.2335186	-85.046791	-538.95825	49.29752	-9.2126703	9.2126703	0.36192	400.41669	252.98549	147.4312	377.72702	22.68968	198.59361	115.7335	105.55429	82.860115	0.63180554	0.36819443	0.94333482	0.056665167	0.49596736	0.28903264	234.10696	0.91219097	0.16608702	2.3980262	1.7336307	0.97728622	204.1875
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc([N+](=O)[O-])cc1	119	16	0.5	1	8	3.7367303	10.13266	4134	84	6	42	80.022575	1.9052994	5	11	0.26190478	6	42	2	11	0.26190478	34	0	16.406755	7.809401	8.3269444	3.8213673	0	584.18201	37	0	15	0	17	0	2	3	0	0	37	29.844934	8.5604782	16.053549	4.6716685	0	0.30337483	6.2094536	204	3.3632574	4.3351121	-4.3351121	0.10618794	0.074054711	31.209358	21.089579	0	8.6190128	0	6.6995511	37.627407	24.509808	0	0	202.44681	0	47.497971	0.13689101	0.757891	0.72292042	0.12540889	0.24210903	0.27707958	0.11670014	287.87457	274.59146	47.634861	91.961815	105.24491	44.326958	4.3340001	-4.336	4.3340001	-4.336	0.10613751	0.074031368	0.757891	0.72292042	0.12540889	0.24210903	0.27707958	0.11670014	287.87457	274.59146	47.634861	91.961815	105.24491	44.326958	0.10613751	0.074031368	35.027027	10.43787	5.4982166	28.482815	8.4363794	4.4245224	6.4943743	43.808964	28.791035	7.8021016	1	0	0	1	30	13.566921	0	0	5.6825762	294.38669	60.279682	0	6.5426998	0	50.883179	23.862217	50.935009	0	0	0	70.572739	0	259.83542	8.2410097	30.947832	254.32193	71.463036	0	23.524246	70.572739	5.2587838	0	74.919998	1.317153	379.8364	443.51871	8.8942003	4.2390313	-503.42114	-3439.293	-783.95312	-10.1815	10.1815	-1.50519	65.546715	11.680347	4.0651689	37.05225	0.045091972	-4.7471032	1.3721679	3.1995857	1.225615	12.197269	32.98708	3.5653057	-499.3223	-3357.813	-722.80249	-10.22963	10.22963	-2.0618801	0.92927331	13932.171	4.8835464	4.0562377	-457.28909	-3307.1199	-843.42914	-10.18629	10.18629	-1.76934	610.15472	129.98001	480.17471	496.70554	113.44918	563.33337	2082.0376	350.1947	1518.7041	0.21302795	0.78697205	0.81406492	0.18593511	0.92326313	3.4123108	382.94528	1.7730187	0.049795147	4.7104502	1.3143054	1.0511287	329.48438
0	O=C(ON)C(C)(C)c1ccc(C)cc1	119	8	0.5	1	4	2.6813197	7.3149004	298	21	6	29	42.224342	1.4560118	15	7	0.24137931	6	29	1	7	0.24137931	22	0	8.703248	7.309401	4.4653177	3.8213673	1	193.246	14	0	11	0	0	0	1	2	0	0	14	10.767585	8.0604782	6.4803991	4.7876935	0	0.59167278	4.8073549	68	2.5672226	1.1438216	-1.1438216	0.25227213	0.22947623	38.388474	17.061544	0	17.238026	0	14.708499	0	58.451572	51.228157	0	0	17.756165	13.566921	0	0.79846007	0.61735207	0.13714173	0.2015399	0.38264793	0.064398162	182.36777	141.00281	31.323086	46.031586	87.396545	14.708499	1.1440001	-1.1440001	1.1440001	-1.1440001	0.25262237	0.22902098	0.79846007	0.61735207	0.13714173	0.2015399	0.38264793	0.064398162	182.36777	141.00281	31.323086	46.031586	87.396545	14.708499	0.25262237	0.22902098	12.071428	4.6799998	2.75	9.3661032	3.5535426	2.053688	2.3773463	32.065895	17.292105	5.5941968	2	0	0	1	10	13.566921	0	0	0	155.8764	20.610859	22.945175	1.68952	35.51152	7.7454643	35.080978	0	6.37115	0	0	70.572739	0	99.978043	5.4484401	35.080978	0	0	6.37115	35.51152	70.572739	7.7454643	99.978043	52.32	0.69916022	228.39935	276.39731	2.665	3.4134607	-106.74197	-617.36938	-35.466881	-9.3512497	9.3512497	0.22494	41.040245	3.0146232	2.9777431	31.941792	0.012783874	-1.5411667	0.50299883	4.5764108	0.30037445	0.99163699	28.964048	3.0825291	-107.07247	-612.32281	-20.76865	-9.4220104	9.4220104	-0.1099	0.38356844	1475.8064	2.7635	3.1198423	-99.000206	-603.64252	-37.08733	-9.4538603	9.4538603	0.11583	418.65833	265.20441	153.45395	369.16263	49.495724	303.39383	175.55132	111.75046	127.84252	0.63346261	0.36653739	0.88177538	0.11822462	0.7246812	0.4193188	236.80133	0.95629346	0.2247688	2.5750339	1.4957132	1.2208182	202.07812
0	Clc1ccccc1NC(=S)C(=O)c1ccccc1	119	10	0.5	1	5	3.0940723	8.0325317	641	25	12	28	48.083687	1.7172745	10	4	0.13793103	12	29	2	4	0.13793103	15	0	10.963039	7.6961522	6.1214771	4.2380338	0	275.759	18	0	14	1	0	0	1	1	0	1	19	12.957819	9.2507124	8.6815405	6.1329932	0	0.52150291	5.2479277	88	1.8097804	1.123073	-1.123073	0.17124584	0.25522161	17.583704	42.908222	40.003525	8.458519	0	0	0	24.509808	115.36627	0	0	0	13.703812	0	0.94780171	0.5849908	0.052198265	0.052198265	0.4150092	0	248.83005	153.5799	13.703812	13.703812	108.95396	0	1.122	-1.123	1.122	-1.123	0.171123	0.25556546	0.94780171	0.5849908	0.052198265	0.052198265	0.4150092	0	248.83005	153.5799	13.703812	13.703812	108.95396	0	0.171123	0.25556546	14.409972	6.9632001	3.9958377	11.651969	5.5548	3.1558058	3.5957978	38.289928	14.11007	7.7724113	2	0	0	1	12	44.951431	0	0	5.6825762	178.58669	23.833683	0	3.7605	0	24.411711	0	0	27.047791	0	0	162.28926	0	87.09742	7.8786201	23.862217	0	0	3.185575	24.268105	158.78867	6.40096	84.340675	61.189999	0.80944288	262.53387	340.67752	3.1930001	3.9852235	-131.12247	-764.59467	46.524509	-8.7832203	8.7832203	-1.00222	60.392021	11.288892	2.2141235	41.852383	0.099036038	-2.1267819	1.1577899	3.0828063	0.578969	2.9111149	39.63826	3.4784656	-131.89015	-759.5448	49.050381	-9.0195398	9.0195398	-0.95423001	0.71803409	3210.3606	3.412024	4.664052	-120.08669	-744.07861	51.71833	-8.8898897	8.8898897	-1.44221	487.39191	243.71115	243.68076	458.36411	29.027779	273.44391	273.65347	0.030393431	0.20957932	0.50003117	0.49996883	0.94044262	0.059557367	0.56103498	0.56146497	278.04208	1.1041402	0.10494416	3.5306988	1.1976111	1.143773	249.75
0	[S+2]([O-])([O-])(c1ccccc1)C(=NNc1ccc(OC)cc1)C(=O)c1cccc2ccccc21	119	14	0.5	1	7	3.5334544	9.743391	2863	54	22	52	83.887901	1.6132288	20	8	0.14545454	23	55	2	9	0.16363636	30	0	18.042557	14.237604	11.291873	7.5534182	0	444.51099	32	0	25	0	0	0	2	4	0	1	35	22.553831	16.93251	15.502368	10.915816	0	0.3597711	6.129283	168	1.4722308	2.6015434	-2.6015434	0.16016759	0.17876562	58.415558	89.500854	0	8.6190128	0	4.1846013	17.134132	65.691597	126.22797	0	3.8753545	0	13.566921	34.520279	0.83542812	0.5782811	0.11402196	0.16457188	0.4217189	0.050549917	352.33035	243.88213	48.0872	69.405937	177.85416	21.318733	2.5999999	-2.6010001	2.5999999	-2.6010001	0.16038461	0.1787774	0.83542812	0.5782811	0.11402196	0.16457188	0.4217189	0.050549917	352.33035	243.88213	48.0872	69.405937	177.85416	21.318733	0.16038461	0.1787774	25.103674	11.620158	5.9917355	18.638739	8.538847	4.3708558	4.9735417	65.64386	31.87414	12.595884	4	0	0	1	21	55.004482	0	0	9.4210396	299.40457	41.308758	0	4.9306002	10.999887	72.869431	6.8792672	0	27.047791	53.59761	0	287.43689	0	8.0001755	12.5958	72.033905	27.662895	1.5507339	8.4290028	25.790905	282.29095	6.8095174	42.263134	84.830002	0.76642478	421.7363	579.97998	5.572	2.3189497	-232.50215	-1900.4917	25.019171	-8.6842003	8.6842003	-0.74905998	101.7846	20.842024	-3.4218607	67.673393	0.059905406	-9.3509712	0.29309571	6.4035416	2.7674251	6.5126438	71.095253	1.7842693	-234.18427	-1878.5177	144.93385	-8.7177896	8.7177896	-1.7484699	1.2376784	8945.5186	4.4860229	1.9043747	-214.69199	-1852.2555	18.29957	-8.5857496	8.5857496	-0.68832999	698.5506	394.48694	304.06369	619.94873	78.601883	1025.666	790.86969	90.423241	234.79636	0.56472206	0.43527797	0.88747859	0.11252139	1.4682773	1.132158	448.16489	1.087364	0.049459532	4.3956919	2.487251	0.97757983	408.79688
0	S=C(N1CCOCC1)c1ccc(OCC)c(OC)c1	119	11	0.45454547	0.83333331	6	3.1574059	8.1918812	734	28	6	38	60.652767	1.5961255	19	7	0.17948718	6	39	1	7	0.17948718	32	0	12.164289	9.2675848	6.8460975	3.6951406	0	281.37601	19	0	14	0	0	0	1	3	0	1	20	13.664926	9.9662552	9.2575502	4.5067668	0	0.5023343	5.321928	92	1.8784353	1.5387598	-1.5387598	0.070824981	0.24514425	81.240005	96.038513	48.301552	0	0	0	0	54.14164	12.254904	0	0	0	0	7.5112681	0.97491962	0.24678063	0.025080375	0.025080375	0.75321937	0	291.97662	73.907806	7.5112681	7.5112681	225.58006	0	1.535	-1.5369999	1.535	-1.5369999	0.07100977	0.24528302	0.97491962	0.24678063	0.025080375	0.025080375	0.75321937	0	291.97662	73.907806	7.5112681	7.5112681	225.58006	0	0.07100977	0.24528302	15.39	7.6952662	3.9861591	14.021481	6.9727387	3.5965261	5.1456909	43.715069	29.638933	7.8272171	2	0	0	0	11	33.888268	0	0	0	221.47534	30.600164	0	1.8736	21.999775	3.8376627	10.999887	99.657928	3.185575	35.383869	0	52.929554	0	89.004898	7.8256001	10.999887	25.12409	0	13.672431	0	52.929554	100.37128	113.90191	63.02	0.75064057	299.48788	374.84784	1.26774	4.5702214	-148.10762	-974.31238	-65.946281	-8.3495398	8.3495398	-0.27748001	78.850967	16.317802	3.8920395	46.447453	0.031708665	-4.7190571	1.6884227	4.502522	0.12887646	9.8630619	42.555412	3.915278	-150.06111	-969.06677	-65.097603	-8.8280296	8.8280296	-0.40184	0.7804212	3726.4163	3.6391685	4.991622	-137.86363	-954.53174	-53.336781	-8.5731602	8.5731602	-0.78705001	525.83374	447.31308	78.520668	499.74557	26.088181	686.62561	120.68626	368.79242	565.93933	0.85067397	0.14932603	0.950387	0.04961298	1.3057846	0.22951411	310.0029	1.0388868	0.090925828	3.671874	1.5191894	1.1072136	270.84375
0	O=C(N(C)c1ccccc1)c1ccccc1CC(=O)c1ccccc1C	119.2	13	0.46153846	0.85714287	7	3.4444814	9.1180811	1710	41	18	47	62.785084	1.3358529	21	8	0.1632653	18	49	2	8	0.1632653	29	0	14.976371	13.71266	8.5751667	7.272491	0	343.42599	26	0	23	0	0	0	1	2	0	0	28	18.518297	15.940947	12.575387	10.17667	0	0.41210872	5.8073549	132	1.5953726	1.6948308	-1.6948308	0.15276921	0.18364173	77.179718	55.45002	0	8.458519	0	12.949531	0	59.92947	122.54904	0	0	0	27.133842	0	0.88977492	0.57641214	0.07461524	0.1102251	0.42358789	0.03560986	323.56677	209.61235	27.133842	40.083374	154.0378	12.949531	1.698	-1.694	1.698	-1.694	0.15253238	0.18358915	0.88977492	0.57641214	0.07461524	0.1102251	0.42358789	0.03560986	323.56677	209.61235	27.133842	40.083374	154.0378	12.949531	0.15253238	0.18358915	20.727041	9.9722996	5.2992001	14.313777	6.7757139	3.5588334	3.730233	57.186653	26.853348	10.557961	2	0	0	0	20	27.133842	0	0	0	293.461	28.107601	0	4.69699	3.1243138	10.946395	0	0	60.466732	51.765594	0	229.36139	0	36.082764	10.4831	47.724434	0	3.1243138	12.7423	2.7567475	248.2298	10.946395	66.223206	37.380001	0.68517452	363.65015	501.22412	4.9530001	1.4176103	-176.91737	-1418.8141	18.984329	-8.6229095	8.6229095	-0.19811	96.813309	7.4035993	0.43524414	67.353157	0.064377099	-2.0896964	2.809068	7.9146218	0.3672131	11.268484	66.917915	1.141425	-177.22452	-1388.861	20.616911	-9.0335703	9.0335703	-0.33252999	0.14696927	4510.5068	3.6240661	1.5815097	-164.64969	-1392.2207	3.55509	-8.5914202	8.5914202	-0.30270001	584.73621	342.26981	242.4664	556.375	28.361187	581.17413	410.7381	99.803406	170.43605	0.58534056	0.41465947	0.9514975	0.048502535	0.99390823	0.70243311	380.36798	0.9543339	0.2096958	2.7275805	2.6815102	1.2490288	359.85938
0	O=C1C(C)C2CC(OC(=O)C)C3C1(C2O)C(O)CC1C(C)(C)CCCC31CO	119.5	8	0.5	1	4	2.8468235	9.4086971	1551	67	0	62	82.56916	1.3317608	34	10	0.15384616	0	65	2	10	0.15384616	63	0	17.350479	14.784093	10.72243	9.0417299	1	394.508	28	0	22	0	0	0	0	6	0	0	31	20.645901	14.938793	13.035418	9.2024136	0	0.39893496	5.9541965	166	1.9174465	2.4684067	-2.4684067	0.10504945	0.1597956	129.64772	50.993008	8.458519	0	30.972517	14.708499	0	34.805252	64.944344	0	0	0	27.133842	25.806377	0.74547392	0.39406866	0.13663048	0.25452608	0.60593134	0.1178956	288.84885	152.68982	52.94022	98.621239	234.78026	45.681019	2.471	-2.4679999	2.471	-2.4679999	0.10481586	0.15964344	0.74547392	0.39406866	0.13663048	0.25452608	0.60593134	0.1178956	288.84885	152.68982	52.94022	98.621239	234.78026	45.681019	0.10481586	0.15964344	21.240376	6.75	2.5758269	19.8717	6.2988992	2.3993146	4.4703517	66.202965	41.001038	10.264831	5	0	0	3	20	27.133842	0	0	0	252.94446	25.670774	40.700764	1.6899	76.155678	13.433075	78.130272	20.926258	17.643185	0	0	0	94.342026	133.30406	10.10264	58.724319	76.155678	17.643185	19.405949	0	94.342026	34.359333	133.30406	104.06	0.73830986	387.47006	534.33936	1.302	8.8438587	-225.72414	-2093.0012	-183.81279	-6.8569398	6.8569398	-2.49389	310.5014	159.65433	-1.0321753	87.551414	0.23132297	-5.7920198	2.8285215	26.202148	2.4929419	34.413364	88.507645	8.219594	-226.49319	-2040.74	-108.17931	-6.6220598	6.6220598	-2.9388499	1.2579641	4630.1587	3.4258633	8.1054077	-212.05539	-2059.231	-165.57416	-6.8843398	6.8843398	-2.46788	567.33032	411.41885	155.91145	427.5289	139.80141	1016.616	384.78946	255.5074	631.82654	0.72518396	0.27481601	0.75358021	0.24641977	1.7919296	0.6782459	391.65305	1.0332929	0.22051509	2.8129609	2.1441748	1.3209393	381.79688
0	s1c(C)ccc1C(c1cc(OC)c(OC)cc1[N+](=O)[O-])c1sc(C)cc1	119.5	10	0.5	1	5	3.08161	9.1699152	1496	41	16	45	75.712143	1.6824921	19	10	0.21276596	16	47	1	10	0.21276596	30	0	16.571148	12.041451	9.6050825	5.342093	0	389.496	26	0	19	0	0	0	1	4	0	2	28	18.84457	13.438793	12.439091	7.0873537	0	0.41210872	5.8073549	136	1.8681437	1.9794651	-1.9794651	0.14029804	0.17445458	94.31646	55.212666	16.917038	39.521236	0	6.6995511	0	49.750259	57.388817	8.3692026	0	0	33.931049	5.0075121	0.87568402	0.42070565	0.10606673	0.12431598	0.57929438	0.018249249	321.47568	154.44684	38.93856	45.638111	212.66695	6.6995511	1.98	-1.979	1.98	-1.979	0.14040405	0.17433047	0.87568402	0.42070565	0.10606673	0.12431598	0.57929438	0.018249249	321.47568	154.44684	38.93856	45.638111	212.66695	6.6995511	0.14040405	0.17433047	20.727041	9	4.54321	17.344885	7.474709	3.7528913	4.9864602	56.217068	30.418934	10.670223	0	0	0	0	19	0	0	0	0	289.68948	62.555149	0	5.5320401	21.999775	7.0856161	0	50.935009	8.6191797	70.767738	4.4107962	105.85911	0	142.451	10.52574	7.0856161	21.999775	50.935009	23.516832	2.7567475	105.85911	0	199.97514	64.279999	0.80301684	367.1138	485.04089	4.6817398	4.1627169	-198.03139	-1506.0212	6.74891	-9.1003904	9.1003904	-0.66755003	77.329567	21.262886	-0.21911635	38.129871	0.075875506	-6.5804858	0.62486875	5.6811428	0.51487875	11.554925	38.348988	3.7083151	-201.48157	-1495.3108	5.1361299	-9.3245697	9.3245697	-0.87344998	0.82498765	5332.7524	3.7001917	3.5520086	-184.2121	-1471.6802	7.44768	-9.4226904	9.4226904	-0.74869001	640.56653	441.28052	199.28604	562.39001	78.176521	873.73541	394.38708	241.99446	479.34833	0.68889093	0.31110904	0.87795722	0.12204278	1.3640041	0.61568481	401.30206	1.0938978	0.21788266	3.2001963	2.6209304	1.4937844	356.0625
0	O=[N+]([O-])c1ccccc1c1oc(cc1)C=CC(=O)c1ccc(OC)c(OC)c1	119.5	15	0.46666667	0.875	8	3.7380996	9.2898006	2344	43	17	45	69.898079	1.5532907	17	9	0.19148937	17	47	3	10	0.21276596	27	0	15.247557	12.350853	8.312624	5.8867512	1	379.36798	28	0	21	0	0	0	1	6	0	0	30	20.095648	14.396976	13.528407	8.4158163	0	0.38983503	5.9068904	142	1.4334055	2.2629154	-2.2629154	0.12448911	0.20115884	64.458755	78.748138	33.834076	8.458519	0	6.6995511	0	98.03923	24.509808	0	0	0	47.497971	7.5112681	0.83311003	0.4802022	0.1487712	0.16688997	0.5197978	0.018118778	308.04852	177.55827	55.009239	61.70879	192.19904	6.6995511	2.266	-2.2609999	2.266	-2.2609999	0.12444837	0.20123839	0.83311003	0.4802022	0.1487712	0.16688997	0.5197978	0.018118778	308.04852	177.55827	55.009239	61.70879	192.19904	6.6995511	0.12444837	0.20123839	22.68	10.857822	5.7956104	15.705821	7.4078655	3.9123378	4.1552362	54.207481	26.546518	10.305766	1	0	0	0	16	13.566921	0	0	0	253.65541	90.434464	0	4.7680998	21.999775	12.773228	0	50.935009	32.496613	80.275085	0	185.06624	17.643185	13.243604	10.37089	40.455177	21.999775	50.935009	19.121252	11.391144	176.43184	23.330795	70.767738	94.489998	0.77553362	369.75732	489.17026	4.2507401	7.3133526	-218.77884	-1498.0989	-20.15383	-8.9937096	8.9937096	-1.23515	94.995804	19.053505	-0.75109947	53.036339	0.15664209	-7.5683103	1.6565663	4.3010368	0.5481053	16.791719	53.787437	7.0877643	-219.36414	-1485.9132	-35.75404	-9.0191298	9.0191298	-1.1955	2.0317473	10871.895	5.3533087	6.9098763	-202.42673	-1470.7773	-44.237202	-9.11973	9.11973	-1.2907799	659.57617	391.6579	267.91827	544.33997	115.23618	887.49677	605.76324	123.73962	281.73355	0.59380239	0.40619764	0.82528752	0.17471248	1.3455561	0.91841286	395.0607	1.0591786	0.021717083	5.5522923	1.5989815	0.81822562	358.17188
0	O=C1OC(C(C)C)C2(OC(C)(C)C1CC2)C	119.5	6	0.33333334	0.5	4	2.365278	7.7645631	359	33	0	38	48.453148	1.2750828	22	6	0.15384616	0	39	1	6	0.15384616	38	0	10.871009	9.6462641	6.1680598	5.1158609	1	226.31599	16	0	13	0	0	0	0	3	0	0	17	12.137828	9.7236147	7.2614727	5.1605191	0	0.56510133	5.0874629	90	2.3602791	1.2353814	-1.2353814	0.2172416	0.29498038	89.573105	9.1703148	0	0	0	14.708499	0	73.64566	37.495354	0	0	0	13.566921	5.0075121	0.86312747	0.53344101	0.076385386	0.13687253	0.46655899	0.060487144	209.88443	129.71545	18.574432	33.282932	113.45192	14.708499	1.233	-1.234	1.233	-1.234	0.21735604	0.2949757	0.86312747	0.53344101	0.076385386	0.13687253	0.46655899	0.060487144	209.88443	129.71545	18.574432	33.282932	113.45192	14.708499	0.21735604	0.2949757	12.456747	3.75	1.9660494	11.739145	3.5191875	1.8392462	2.5820158	39.955444	28.840553	6.1671791	2	0	0	0	12	16.070677	0	0	0	191.53484	17.212255	0	2.5316999	0	7.7454643	52.330643	0	8.8215923	0	0	0	37.736813	166.63008	6.1011	45.861992	0	8.8215923	6.4686494	0	37.736813	7.7454643	166.63008	35.529999	0.69382745	243.16737	326.18481	2.9330001	4.4684663	-126.82799	-897.11401	-30.367889	-10.21252	10.21252	1.06278	171.78914	74.869339	-1.3734812	57.041149	0.02367973	1.4477156	1.9515917	27.76528	0.047871441	10.255144	58.39122	3.8294973	-127.2719	-883.35236	20.121719	-10.64332	10.64332	0.82143003	0.68658984	1470.3962	2.5489397	4.1019492	-119.56792	-883.4693	-43.632641	-10.28407	10.28407	0.92755997	420.57828	279.94022	140.63808	364.96521	55.613075	345.16629	173.54738	139.30214	171.6189	0.66560787	0.33439213	0.86776996	0.13223003	0.82069451	0.41263992	257.11926	0.95624369	0.34243798	2.2881343	1.3877581	1.3389751	236.67188
0	I.S(C)C(=NN)C(N)=NN	119.5	5	1	0	0	2.1865892	6.014502	94	10	0	20	36.854752	1.8427377	10	6	0.33333334	0	18	2	8	0.44444445	16	0	8.5898361	2	3.3394039	0.25	0	275.11801	10	0	3	0	0	1	5	0	0	1	8	7.276021	2.1547005	4.2567487	0.33333334	0	0.63430953	4	34	0	1.4295493	-1.4295493	0.12006664	0.26616949	12.796158	0	42.308216	37.104202	0	0	0	20.72374	0	73.00206	18.842079	20.779165	0	6.6511192	0.88187128	0.60290313	0.11812872	0.11812872	0.3970969	0	204.77646	139.99817	27.430285	27.430285	92.208572	0	1.429	-1.431	1.429	-1.431	0.12036389	0.26624739	0.88187128	0.60290313	0.11812872	0.11812872	0.3970969	0	204.77646	139.99817	27.430285	27.430285	92.208572	0	0.12036389	0.26624739	12.65625	7.1111112	4.48	16.982437	9.8679056	6.3877931	16.758108	25.697929	14.82207	5.2518544	2	0	0	3	3	18.842079	0	0	60.704395	109.23318	19.866175	0	-0.37729999	98.446518	3.4498267	0	0	0	65.017189	0	0	0	102.09062	5.6080198	0	33.326015	0	0	98.446518	0	3.4498267	133.7818	102.78	1.2711051	232.20674	216.44002	1.082	0.74902868	-90.949944	-376.38815	69.107246	-8.2146397	8.2146397	0.39851001	50.359737	10.939985	3.5115571	13.529787	0.034264784	-2.8389034	-0.21890432	17.178915	17.906315	8.8956909	10.018229	1.4871873	-92.388474	-377.69571	64.176811	-9.4742603	9.4742603	0.24142	0.1211716	9621.2383	5.9136553	1.2197188	-77.760902	-354.53732	100.51865	-8.7248602	8.7248602	-0.96785998	490.56937	230.77245	259.79691	450.42624	40.143108	329.7738	371.76938	29.024479	41.995575	0.47041756	0.52958244	0.91817039	0.08182963	0.67222667	0.75783247	228.40822	1.8114766	0.065603279	3.6782894	1.5995946	0.94212526	151.875
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1ccc(C)cc1)c1ccc(O)cc1	119.5	14	0.5	1	7	3.4340425	9.1042566	1643	45	12	40	65.253891	1.6313473	14	5	0.11627907	12	43	4	5	0.11627907	27	0	13.748137	10.773502	7.9907761	5.842093	0	350.32999	26	0	19	0	0	0	2	5	0	0	29	18.421921	12.430357	12.469234	7.8433366	0	0.42228913	5.8579812	144	1.4474655	2.2401395	-2.2401395	0.11920543	0.1606288	19.270084	53.546543	6.6995511	4.9049287	31.732224	12.949531	0	67.767296	51.228157	10.885262	0	5.9023595	40.700764	7.7675405	0.68389636	0.58799708	0.17351182	0.31610364	0.41200292	0.14259183	214.30182	184.25137	54.370663	99.052414	129.10286	44.681755	2.24	-2.2390001	2.24	-2.2390001	0.11919643	0.16078606	0.68389636	0.58799708	0.17351182	0.31610364	0.41200292	0.14259183	214.30182	184.25137	54.370663	99.052414	129.10286	44.681755	0.11919643	0.16078606	19.322235	7.7879934	3.5603333	13.668149	5.4263387	2.453917	2.8526156	48.985104	22.074898	9.211772	5	0	0	1	13	51.586025	0	0	0	170.96054	62.117561	13.566921	1.82772	28.509541	18.961926	65.411842	0	34.644161	19.399862	0	141.14548	0	41.326191	9.1907301	82.805412	44.785088	7.53511	18.083227	2.7567475	141.14548	18.961926	33.326015	96.269997	0.80350792	313.35425	436.00067	2.0580001	4.7350602	-201.01987	-1375.887	-3.1143401	-8.9344797	8.9344797	-0.87958002	91.711464	37.52726	-5.8468862	39.73851	0.18230785	-3.9582939	-0.28063983	5.3297029	0.58300877	9.2143221	45.585396	4.7201958	-201.56113	-1363.7892	-53.175812	-9.0346298	9.0346298	-0.81910998	0.60798544	6476.2192	4.299541	4.6139512	-184.52478	-1346.8113	-41.011532	-8.9542503	8.9542503	-0.89771003	566.41351	280.47339	285.94016	405.55377	160.85976	628.26038	640.21997	5.4667687	11.959621	0.49517423	0.50482577	0.716003	0.28399703	1.1091902	1.1303049	339.40695	1.1252193	0.053023878	4.405858	1.6773952	1.0145332	311.34375
0	S(C)c1[nH0][nH0](c(N)c1C(=O)OCC)C(=O)Cc1ccccc1	119.5	12	0.5	1	6	3.2866402	8.6278543	1087	33	11	39	68.530685	1.757197	17	10	0.25	11	40	2	10	0.25	27	0	13.222232	9.3009653	7.9725575	4.0748973	0	319.38501	22	0	15	0	0	0	3	3	0	1	23	16.11252	10.413849	10.578918	5.3400998	0	0.4530769	5.523562	108	1.9569838	1.9685615	-1.9685615	0.15214068	0.15827121	34.123089	53.510307	39.31274	0	0	27.65803	0	41.679955	61.274521	19.760618	9.4210396	0	33.784962	2.503756	0.80204022	0.52139235	0.11233888	0.19795977	0.47860768	0.085620888	259.08228	168.42485	36.288715	63.946747	154.60417	27.65803	1.966	-1.967	1.966	-1.967	0.15208545	0.15861718	0.80204022	0.52139235	0.11233888	0.19795977	0.47860768	0.085620888	259.08228	168.42485	36.288715	63.946747	154.60417	27.65803	0.15208545	0.15861718	18.340265	8.7408953	4.5211182	14.491628	6.823668	3.4986084	4.4948206	46.34148	26.01652	8.7038889	3	0	0	1	12	36.554882	0	0	17.742489	201.8801	50.027962	0	2.01877	32.897186	31.443827	10.999887	20.926258	54.095581	51.681484	0	88.215919	0	67.873474	8.5150404	58.724319	18.439579	1.1219065	6.37115	2.3279202	139.98152	33.930508	97.236732	87.209999	0.78753394	323.02902	405.55078	2.9230001	3.1325295	-170.40324	-1134.1636	-34.128052	-8.3891697	8.3891697	-0.22003999	39.063049	6.0545459	-2.4104786	30.928495	0.003436135	0.35686535	0.85289699	2.8450785	0.37850961	-1.6214037	33.338974	3.4916167	-172.36078	-1129.5977	-60.41156	-9.2098904	9.2098904	-0.46684	0.20331083	5246.0747	4.052845	3.5664077	-155.76207	-1106.6633	-47.479382	-8.7960396	8.7960396	-0.71130002	570.14258	357.70309	212.43951	497.87173	72.270882	703.24426	417.86853	145.26357	285.37573	0.62739229	0.37260768	0.87324071	0.12675931	1.2334533	0.73291934	338.15262	1.0603092	0.048311066	4.037818	2.1031437	0.88750339	301.21875
0	O=[N+]([O-])c1cccc(c1)C=NO	119.5	7	0.42857143	0.75	4	2.6053088	6.8477259	206	14	6	18	33.142502	1.8412502	6	3	0.16666667	6	18	2	4	0.22222222	10	0	6.0448885	3.8867514	3.1569965	2.1100423	0	166.136	12	0	7	0	0	0	2	3	0	0	12	8.9746914	4.6902347	5.736382	3.0412414	0	0.65002245	4.5849624	54	2.3343635	1.0333036	-1.0333036	0.26297554	0.25736061	26.718348	42.10088	0	0	10.324173	6.6995511	0	0	24.509808	10.885262	0	0	45.097191	0	0.62653178	0.48391595	0.27112234	0.37346822	0.51608407	0.10234588	104.21429	80.492264	45.097191	62.120914	85.842949	17.023724	1.035	-1.033	1.035	-1.033	0.26280195	0.25750241	0.62653178	0.48391595	0.27112234	0.37346822	0.51608407	0.10234588	104.21429	80.492264	45.097191	62.120914	85.842949	17.023724	0.26280195	0.25750241	10.083333	4.8888888	3.1141868	6.7430162	3.1344228	1.9308385	1.7612885	20.926758	7.8152418	4.1576867	2	0	0	1	7	10.885262	0	0	0	89.770058	40.6306	16.965525	1.4029	0	7.0856161	42.818459	50.935009	3.185575	19.399862	0	70.572739	0	2.7567475	4.3319201	7.0856161	19.399862	76.539108	3.185575	2.7567475	70.572739	0	17.214357	78.410004	0.85617173	166.33521	194.04518	2.0510001	5.0297785	-101.85941	-449.91129	28.60503	-9.9518604	9.9518604	-1.20635	29.507158	4.1221495	-1.775654	22.653971	0.0000421	-7.9743838	1.0572639	1.6643708	0.14510834	0.009361835	24.429625	5.1023655	-102.13302	-448.18704	32.46059	-9.87848	9.87848	-1.32871	1.0836505	1308.0144	2.8059142	4.9582396	-92.032173	-434.59796	22.2048	-10.07104	10.07104	-1.26483	336.65726	183.08862	153.56865	194.74023	141.91704	189.49672	158.63641	29.51997	30.860306	0.54384273	0.45615724	0.57845247	0.4215475	0.56287724	0.47121042	170.63252	1.1616633	0.0000268	2.4790361	1.4580448	0.012833596	143.01562
0	O=C(N)CC#N	119.5	4	0.5	1	2	1.9086127	4.7417293	32	3	0	10	18.464394	1.8464394	4	3	0.33333334	0	9	1	3	0.33333334	7	1	3.139919	1.7071068	1.4235128	0.70710677	0	84.077995	6	0	3	0	0	0	2	1	0	0	5	4.9915638	1.9915638	2.7700555	0.90824831	0	0.85240519	3.321928	20	2.7377737	0.83743095	-0.83743095	0.2773644	0.44063789	0	28.830278	8.701313	17.238026	12.949531	0	0	0	0	0	17.742489	0	13.566921	6.6511192	0.68614995	0.3592037	0.19131437	0.31385005	0.6407963	0.12253568	72.512108	37.960529	20.21804	33.167572	67.719147	12.949531	0.83899999	-0.83700001	0.83899999	-0.83700001	0.27651966	0.44086021	0.68614995	0.3592037	0.19131437	0.31385005	0.6407963	0.12253568	72.512108	37.960529	20.21804	33.167572	67.719147	12.949531	0.27651966	0.44086021	6	3.2	5.3333335	3.7183938	1.750186	2.5575387	1.0846468	10.949172	5.3308282	2.1583731	2	0	0	1	2	31.30941	0	0	17.742489	36.108002	12.949531	0	-0.61461598	32.897186	5.2587838	23.862217	47.661102	0	0	0	0	18.868406	0	1.94244	23.862217	31.059357	0	16.601746	32.897186	18.868406	5.2587838	0	66.879997	0.80817264	105.67968	104.0347	-1.363	5.6878343	-50.877331	-161.64783	-15.27653	-10.98129	10.98129	0.99184	3.12692	1.3759861	-2.8786592	-0.36110061	0.010020955	-5.1046262	0.027151991	0.11195671	0.30715787	1.9629048	2.5175586	5.1794434	-51.006676	-161.48222	-10.7375	-10.99871	10.99871	0.86058003	0.79832011	271.66757	1.7975365	5.8226352	-44.862984	-153.93243	-8.3814297	-10.21174	10.21174	0.71582001	240.94325	148.23708	92.706177	181.78406	59.159195	124.3709	77.59507	55.530899	46.775837	0.61523646	0.38476354	0.75446832	0.24553166	0.51618338	0.32204708	107.92599	1.0657539	0.066770278	1.6460351	0.88371366	0.42533457	78.890625
0	O=C1CCC2(CC1C(=O)O)Cc1cc(OC)ccc1C2=O	120	10	0.5	1	5	3.0586994	8.5027761	862	38	6	37	53.140133	1.4362198	16	4	0.1025641	6	39	3	4	0.1025641	30	0	11.718035	9.6378279	6.9397511	5.4913993	0	288.29898	21	0	16	0	0	0	0	5	0	0	23	15.198306	10.491199	9.9651632	6.5404067	0	0.48250595	5.523562	116	1.769147	1.7407264	-1.7407264	0.15507722	0.19986096	74.295982	34.050835	8.458519	8.458519	10.324173	14.708499	0	65.077194	0	0	0	0	40.700764	10.271297	0.71463889	0.435709	0.19137551	0.28536111	0.564291	0.093985617	190.34105	116.04925	50.972057	76.00473	150.29652	25.032671	1.7410001	-1.7410001	1.7410001	-1.7410001	0.15508328	0.19988513	0.71463889	0.435709	0.19137551	0.28536111	0.564291	0.093985617	190.34105	116.04925	50.972057	76.00473	150.29652	25.032671	0.15508328	0.19988513	15.879017	5.8938775	2.6988754	12.257514	4.4862676	2.0322335	2.6185944	42.838688	22.281313	7.5218163	4	0	0	2	12	27.133842	0	0	0	152.94351	42.587814	27.133842	1.8741699	10.999887	19.120686	47.724434	25.385227	34.644161	54.252274	0	52.929554	56.605217	5.2434282	7.3445301	71.586647	10.999887	29.796022	11.614578	0	128.40317	19.120686	35.383869	80.669998	0.78323042	266.34579	368.08963	0.94499999	7.5155292	-167.86674	-1091.7705	-174.95828	-9.5599203	9.5599203	-0.63815999	64.315399	17.537476	-6.9305291	37.501606	0.049816888	-4.7858181	0.41493371	4.8590555	5.7335253	3.9525135	44.432137	7.2659917	-168.36555	-1078.1667	-163.33427	-9.4368401	9.4368401	-0.76771998	1.0768186	4069.9309	3.757266	7.4587302	-156.5937	-1074.2501	-183.43031	-9.62819	9.62819	-0.70714998	488.3942	313.56863	174.82556	347.7717	140.6225	545.92297	304.37131	138.74306	241.55167	0.64204001	0.35795996	0.71207172	0.28792825	1.1177917	0.62320828	286.84338	1.0864474	0.084901921	3.5847943	1.2539114	1.044535	265.35938
0	O=C1OC=CC(Cc2ccccc21)c1ccccc1	120	9	0.44444445	0.80000001	5	2.9506688	8.2176781	670	31	12	33	41.675167	1.2628839	14	1	0.028571429	12	35	2	1	0.028571429	21	0	10.451807	9.6353102	6.3491278	5.7051773	0	250.297	19	0	17	0	0	0	0	2	0	0	21	13.07914	11.372033	9.3433371	7.857738	0	0.51875818	5.3923173	98	1.6611209	1.2138017	-1.2138017	0.24590881	0.23235367	31.301043	49.127785	0	0	0	14.708499	0	25.373297	110.29414	0	0	0	16.070677	0	0.87532508	0.61463428	0.065096296	0.12467492	0.38536569	0.059578627	216.09625	151.73811	16.070677	30.779177	95.137329	14.708499	1.215	-1.214	1.215	-1.214	0.2452675	0.23228996	0.87532508	0.61463428	0.065096296	0.12467492	0.38536569	0.059578627	216.09625	151.73811	16.070677	30.779177	95.137329	14.708499	0.2452675	0.23228996	13.959184	6.6352043	3.3659606	9.6523895	4.4847713	2.2347348	2.2783558	40.8591	18.178898	7.5735445	1	0	0	0	16	13.566921	0	0	0	204.78607	17.212255	0	3.69697	0	7.7454643	10.999887	0	33.418941	18.868406	4.4107962	196.13287	0	0	7.3884501	34.862103	0	0	13.967521	0	215.00128	7.7454643	0	26.299999	0.69909084	246.87544	358.03214	3.71	3.0768569	-130.44542	-875.81494	5.5195999	-9.4769096	9.4769096	-0.40533	76.183083	11.083633	0.7047326	44.444859	0.034798011	-1.9230975	0.81427997	5.4099751	0.073921569	14.395538	43.740124	2.7432864	-130.67361	-868.14642	7.4826498	-9.3845301	9.3845301	-0.51516002	0.42272985	2064.5068	2.871973	2.7769468	-122.07789	-860.47095	4.6524801	-9.5995903	9.5995903	-0.47367999	452.22455	270.2019	182.02264	409.1138	43.110725	328.29532	220.97548	88.17926	107.31982	0.59749502	0.40250501	0.90466964	0.095330358	0.72595644	0.48864108	269.19495	0.97903728	0.3899526	2.2339635	1.8617796	1.395025	255.65625
0	Oc1ccc(OCc2ccccc2)cc1	120	10	0.5	1	5	3.0677631	7.4599185	420	17	12	27	35.256695	1.3058035	12	4	0.14285715	12	28	0	4	0.14285715	16	0	8.2587214	7.4032593	4.8020101	4.0856042	0	200.237	15	0	13	0	0	0	0	2	0	0	16	10.510225	8.8031187	7.3433366	5.857738	0	0.59002918	5	72	1.6136479	1.1361877	-1.1361877	0.19126531	0.31669989	0	78.787575	0	0	10.324173	0	0	51.228157	61.274521	0	0	0	0	10.271297	0.90279919	0.57943487	0.048475642	0.097200833	0.42056516	0.048725192	191.29025	122.77397	10.271297	20.595469	89.111748	10.324173	1.136	-1.135	1.136	-1.135	0.19102113	0.3171806	0.90279919	0.57943487	0.048475642	0.097200833	0.42056516	0.048725192	191.29025	122.77397	10.271297	20.595469	89.111748	10.324173	0.19102113	0.3171806	11.484375	5.915	3.8109641	8.1245642	4.070169	2.5631008	2.2045565	32.485516	15.034484	6.0336976	1	0	0	1	11	0	0	0	0	166.54347	19.420795	13.566921	3.2376001	36.385113	0	0	0	3.185575	0	0	158.78867	0	31.413115	5.9085798	0	36.385113	0	13.672431	0	179.71492	0	0	29.459999	0.69658166	211.88573	287.4566	3.342	2.3655291	-107.08557	-580.13837	-29.620239	-8.6250696	8.6250696	0.22994	42.872719	6.9748068	-0.68298525	32.449524	0.008019297	-2.6060746	0.28245309	2.6780756	0.033197045	0.47984111	33.132507	2.1506448	-107.33836	-578.08728	-35.860958	-8.4568901	8.4568901	0.10876	0.52807665	2483.8767	3.5220284	2.163141	-100.23229	-569.2887	-28.871481	-8.7177801	8.7177801	0.14336	438.73715	249.74538	188.99178	386.12067	52.616486	283.71075	214.50568	60.753597	69.205078	0.56923687	0.4307631	0.88007289	0.11992712	0.64665312	0.48891613	234.07314	0.94927168	0.078568295	3.4965639	1.0820839	0.98008817	210.9375
0	Clc1ccc(cc1)c1[nH0]c(sc1)NC(=O)c1ccccc1	120	13	0.46153846	0.85714287	7	3.426729	8.4499741	1043	28	17	32	55.946251	1.7483203	11	4	0.11764706	17	34	1	4	0.11764706	16	0	12.487603	8.7735023	7.5584898	4.5207257	0	314.79599	21	0	16	1	0	0	2	1	0	1	23	14.656489	10.53517	10.220346	6.5244045	0	0.48250595	5.523562	108	1.4207296	1.4631187	-1.4631187	0.17547582	0.2158116	6.7282863	62.520035	0	28.379631	0	12.949531	0	51.228157	105.08743	0	0	5.6825762	13.566921	0.13689101	0.88704771	0.61374289	0.067718402	0.11295228	0.38625714	0.045233879	253.94354	175.70198	19.386389	32.335918	110.57748	12.949531	1.462	-1.4630001	1.462	-1.4630001	0.1757866	0.21599454	0.88704771	0.60602826	0.067718402	0.11295228	0.39397177	0.045233879	253.94354	173.49344	19.386389	32.335918	112.78603	12.949531	0.1757866	0.21599454	15.879017	7.5130072	4.260355	12.387933	5.7830181	3.2455995	3.4114115	43.576721	17.663277	8.8134136	2	0	0	1	15	19.249496	0	0	5.6825762	218.34039	32.815708	0	4.7420998	0	40.055065	0	0	27.047791	0	0	184.04759	0	70.927078	8.7295198	23.862217	16.78553	0	3.185575	27.954426	174.60468	5.2587838	70.426331	41.990002	0.81338555	286.27945	387.01944	4.3520002	3.5252717	-151.80168	-914.95215	59.037151	-8.5798597	8.5798597	-0.64485002	54.976807	9.7738276	-2.7001894	37.085442	0.034120049	-2.91013	0.72734964	3.2011013	0.31098723	4.1549659	39.785633	3.665468	-152.612	-910.48956	39.855251	-8.9784803	8.9784803	-0.70117998	0.25102717	6611.2979	4.5827775	2.7929242	-138.08543	-887.49341	53.230518	-8.7716799	8.7716799	-0.83556998	543.61066	272.09454	266.37085	503.40109	40.209564	397.80225	389.70053	5.7237201	8.1017084	0.50053203	0.49000299	0.92603242	0.073967583	0.73177785	0.71687436	311.69904	1.1087416	0.01233437	4.4318004	1.5666324	0.49219668	283.92188
0	ClC#CC1(O)CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1	120	12	0.5	1	6	3.2066753	8.8772421	1214	50	0	55	70.156036	1.2755642	31	5	0.086206898	0	58	0	6	0.10344828	57	1	15.779033	13.750712	10.233823	9.18507	0	350.92999	24	0	21	1	0	0	0	2	0	0	27	17.164927	14.164926	11.323081	9.5386238	0	0.44886449	5.7548876	142	1.5665202	1.4447284	-1.4447284	0.14631337	0.27080432	137.55051	9.1703148	0	0	20.648346	0	0	107.89377	53.303848	0	0	0	0	15.535081	0.89484674	0.51360577	0.045146748	0.10515324	0.48639426	0.060006492	307.91843	176.7327	15.535081	36.183426	167.36917	20.648346	1.449	-1.444	1.449	-1.444	0.14561766	0.27077562	0.89484674	0.51360577	0.045146748	0.10515324	0.48639426	0.060006492	307.91843	176.7327	15.535081	36.183426	167.36917	20.648346	0.14561766	0.27077562	17.415638	5.75	2.4814453	17.451239	5.7622814	2.4869089	4.1899562	61.414581	34.309418	9.698101	2	0	0	2	22	0	0	0	0	281.89618	0	27.133842	4.3208079	50.770454	0	6.4686494	34.376179	17.643185	0	0	0	169.81564	105.80067	9.6312599	0	50.770454	17.643185	40.84483	0	169.81564	0	105.80067	40.459999	0.7125172	344.10187	492.52145	5.7989998	1.8922751	-179.12433	-1508.9395	-88.038277	-10.10582	10.10582	1.0671901	249.24298	131.1965	-1.1199121	69.284775	0.053897765	-3.3229556	0.067962497	22.323433	0.070826016	26.585894	70.350784	1.6416001	-178.73152	-1483.7098	-25.73238	-10.65903	10.65903	0.87527001	0.41673419	5961.2305	4.1215229	2.5322819	-167.83379	-1489.5051	-75.847183	-9.7936897	9.7936897	1.2395101	577.96863	388.31366	189.65497	499.47516	78.493462	562.6665	273.86179	198.65868	288.80472	0.67185938	0.32814059	0.86419082	0.13580921	0.97352427	0.47383502	373.85574	1.0046304	0.15744762	3.2218342	1.5676606	1.2784132	349.3125
0	ON(C=Cc1ccccc1)c1ccccc1	120	10	0.5	1	5	3.0992393	7.6620827	496	19	12	29	39.472763	1.3611298	13	4	0.13333334	12	30	1	5	0.16666667	17	0	8.8226309	7.9282031	5.1251812	4.4433756	1	211.26399	16	0	14	0	0	0	1	1	0	0	17	11.217332	9.6399822	7.8601732	6.5412416	0	0.56510133	5.0874629	76	1.6452409	1.0624362	-1.0624362	0.22347911	0.28552714	23.445467	51.184631	0	0	10.324173	0	0	38.973251	98.03923	0	0	0	0	11.166143	0.90781945	0.63559723	0.047896042	0.092180535	0.36440277	0.044284496	211.64258	148.17862	11.166143	21.490316	84.954269	10.324173	1.062	-1.062	1.062	-1.062	0.22316384	0.28531075	0.90781945	0.63559723	0.047896042	0.092180535	0.36440277	0.044284496	211.64258	148.17862	11.166143	21.490316	84.954269	10.324173	0.22316384	0.28531075	12.456747	6.6666665	4.0767999	8.5233278	4.4337521	2.6537278	2.3618951	35.210308	14.871691	6.6084561	1	0	0	1	13	0	0	0	0	196.40149	6.6995511	16.965525	3.5531001	5.7386465	0	25.604103	0	3.185575	0	0	193.64619	17.643185	2.7567475	6.70258	0	0	31.342749	3.185575	2.7567475	193.64619	17.643185	0	23.469999	0.67692101	233.1329	312.09549	2.8050001	0.48813933	-108.21849	-637.38068	71.426826	-8.5301504	8.5301504	0.14301001	52.641239	5.4144964	0.36760426	37.873398	0.00655948	-1.3016652	0.64532375	3.4774556	0.52955812	5.2240062	37.505795	1.448725	-108.39701	-631.18304	72.024712	-8.2918596	8.2918596	0.078510001	0.35502839	2427.01	3.3894017	1.1077337	-100.24554	-621.80676	69.278893	-8.0717897	8.0717897	-0.00583	449.70685	264.73306	184.97379	425.97595	23.730911	281.14651	196.44215	79.759293	84.704369	0.58867919	0.41132081	0.94723028	0.052769735	0.62517732	0.43682268	248.56784	0.94664258	0.055411045	3.4443326	1.3828206	0.81078041	223.17188
0	O=C(O)c1[nH0]c(ccc1)C(=O)OC1CC(C)CCC1C(C)C	120	10	0.5	1	5	3.2322373	8.6318398	1087	33	6	45	65.604599	1.4578799	23	9	0.19565217	6	46	2	9	0.19565217	38	0	13.281944	11.162772	7.7946229	6.2757277	0	305.37399	22	0	17	0	0	0	1	4	0	0	23	16.275656	11.861443	10.379918	7.014874	0	0.4530769	5.523562	110	1.9265904	1.9045709	-1.9045709	0.1640947	0.17134804	76.776947	21.966473	13.399102	0	10.324173	0	29.416998	41.912434	77.199249	0	0	5.6825762	27.133842	10.271297	0.73628354	0.51642191	0.13718572	0.26371646	0.48357806	0.12653075	231.25421	162.1994	43.087715	82.828888	151.8837	39.741173	1.904	-1.904	1.904	-1.904	0.16439076	0.17121848	0.73628354	0.51642191	0.13718572	0.26371646	0.48357806	0.12653075	231.25421	162.1994	43.087715	82.828888	151.8837	39.741173	0.16439076	0.17121848	18.340265	8.203125	4.9967127	14.914719	6.600915	3.9900751	4.4750361	49.56424	30.295761	8.4346867	4	0	0	2	13	19.249496	0	0	0	198.16046	45.319859	27.133842	3.3973999	0	32.276459	17.468536	25.385227	66.470314	0	0	52.929554	56.605217	99.978043	8.1742802	58.724319	16.78553	38.617615	11.982144	0	109.53477	15.490929	99.978043	76.489998	0.72606152	314.0831	420.58969	3.7090001	6.2203994	-172.72566	-1229.4485	-165.91072	-10.76468	10.76468	-1.19013	62.481884	12.255825	1.3535384	45.045464	0.000390628	-0.63195419	1.2391253	4.8744645	2.0601728	-0.93338758	43.691929	6.2924566	-173.27974	-1213.3831	-146.87996	-10.56427	10.56427	-1.25914	0.89690781	4682.3184	3.9157453	6.0496349	-160.74916	-1208.3961	-166.58292	-10.86696	10.86696	-1.26922	542.72235	349.65009	193.07228	410.27106	132.45129	665.73376	367.60962	156.57779	298.12411	0.64425218	0.35574779	0.75595021	0.24404982	1.2266562	0.67734379	341.45093	1.0166425	0.091405779	3.390274	1.9482166	1.0249947	300.375
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCc1[nH0]cccc1	120	11	0.45454547	0.83333331	6	3.3226688	8.6203594	1132	31	12	32	59.065361	1.8457925	10	6	0.18181819	12	33	3	6	0.18181819	18	0	11.131441	7.2485585	6.0912728	3.6242793	0	302.246	22	0	13	0	0	0	4	5	0	0	23	16.11252	8.5436058	10.469234	5.0993195	0	0.4530769	5.523562	108	1.8510027	2.0463302	-2.0463302	0.136005	0.16933665	41.255722	80.799858	0	8.6190128	0	26.348633	0	24.509808	12.254904	0	0	0	87.111595	0.13689101	0.59579217	0.44127089	0.31045258	0.4042078	0.55872911	0.093755223	167.43932	124.0132	87.248482	113.59711	157.02322	26.348633	2.0439999	-2.0469999	2.0439999	-2.0469999	0.13600783	0.16951637	0.59579217	0.44127089	0.31045258	0.4042078	0.55872911	0.093755223	167.43932	124.0132	87.248482	113.59711	157.02322	26.348633	0.13600783	0.16951637	18.340265	8.7408953	5.5514975	12.455833	5.8165107	3.6397035	3.2931588	37.957932	16.382071	7.4500122	2	0	0	1	11	19.249496	0	0	5.6825762	145.71458	100.91028	0	2.0943999	18.01075	36.215546	0	101.87002	29.804539	0	0	123.07346	0	23.953074	7.5363002	38.033447	16.78553	119.88077	5.9423227	5.513495	141.51305	5.2587838	0	133.63	0.86629099	281.03644	348.89664	1.7029999	7.1834841	-183.18898	-1090.6826	39.055038	-10.09159	10.09159	-1.9398201	50.80946	8.6542149	-13.050521	36.177429	0.015023855	-9.5261335	2.2122774	3.8845735	1.0506319	-0.13405837	49.227947	6.6828852	-183.60977	-1084.738	56.918388	-10.02454	10.02454	-1.85495	1.3058283	4975.3848	4.0572619	7.142282	-165.00211	-1061.5924	6.7516198	-9.8913498	9.8913498	-1.99365	512.70581	271.11996	241.58586	297.39493	215.3109	554.16925	494.52625	29.534109	59.642963	0.52880222	0.47119781	0.58004981	0.41995016	1.0808717	0.96454191	291.14215	1.1744835	0.011243903	3.7699828	1.756209	0.3997587	257.34375
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCc1[nH0]cccc1	120	12	0.5	1	6	3.4520166	8.7363873	1332	32	12	35	63.592747	1.8169357	12	7	0.19444445	12	36	3	7	0.19444445	21	0	11.838548	7.9556656	6.5912728	4.1242795	0	316.27298	23	0	14	0	0	0	4	5	0	0	24	16.819626	9.2507124	10.969234	5.5993195	0	0.43892586	5.5849624	112	1.7826906	2.0549054	-2.0549054	0.13543743	0.17111146	86.910454	52.377213	0	8.6190128	0	26.348633	0	24.509808	12.254904	0	0	0	87.111595	0.13689101	0.6191448	0.41577703	0.29251659	0.3808552	0.58422297	0.088338636	184.6714	124.0132	87.248482	113.59711	174.25531	26.348633	2.0539999	-2.0550001	2.0539999	-2.0550001	0.13534567	0.17128953	0.6191448	0.41577703	0.29251659	0.3808552	0.58422297	0.088338636	184.6714	124.0132	87.248482	113.59711	174.25531	26.348633	0.13534567	0.17128953	19.326389	9.4746094	6.094183	13.370009	6.4347034	4.0811105	3.7405236	41.051517	18.568483	7.9368734	2	0	0	1	12	19.249496	0	0	5.6825762	161.52309	100.91028	0	1.87047	18.01075	36.215546	0	120.30959	29.804539	18.868406	0	123.07346	0	5.513495	8.0024996	38.033447	16.78553	119.88077	5.9423227	5.513495	141.94186	23.698362	0	133.63	0.84717691	298.26852	373.32581	1.791	5.3784413	-189.94623	-1158.032	32.433048	-9.9297304	9.9297304	-2.0537	49.988491	8.0529127	-12.747009	35.493458	0.046597123	-9.178298	2.0620992	3.6817129	0.57829827	0.6517083	48.240467	5.4450421	-190.39282	-1141.588	52.810089	-9.8415499	9.8415499	-2.0963299	1.1256917	6459.2231	4.5191741	5.34196	-171.48611	-1127.2355	1.7951	-10.04102	10.04102	-2.0887499	547.505	307.18512	240.31989	334.44907	213.05594	630.95819	493.85739	66.865211	137.10083	0.56106359	0.43893644	0.61086029	0.38913974	1.1524246	0.90201437	315.03204	1.1768981	0.023020199	4.2094026	1.5886331	0.63866776	268.73438
0	O=[N+]([O-])C=Cc1ccc(OC)c(OCc2ccccc2)c1	120	12	0.5	1	6	3.3707674	8.4770336	1042	27	12	36	55.513943	1.5420539	15	7	0.1891892	12	37	2	8	0.21621622	23	0	11.560816	9.4806099	6.3527985	4.6242795	0	285.29898	21	0	16	0	0	0	1	4	0	0	22	15.07914	11.087576	10.185872	6.5993195	0	0.46827638	5.4594316	100	1.7619678	1.6381388	-1.6381388	0.14445518	0.2108129	37.25256	78.694733	21.182425	0	16.745916	0	0	28.926888	73.529427	0	0	0	33.931049	5.0075121	0.81141198	0.47886553	0.1318742	0.18858801	0.52113444	0.056713812	239.58603	141.39487	38.93856	55.684475	153.87563	16.745916	1.6390001	-1.638	1.6390001	-1.638	0.14460036	0.21062271	0.81141198	0.47886553	0.1318742	0.18858801	0.52113444	0.056713812	239.58603	141.39487	38.93856	55.684475	153.87563	16.745916	0.14460036	0.21062271	17.355371	9.2091837	5.9504132	12.388686	6.4530191	4.1103358	3.8068776	42.469894	21.486105	7.9854445	0	0	0	0	15	0	0	0	0	228.73798	55.855598	0	3.7880001	21.999775	7.0856161	0	50.935009	6.37115	35.383869	0	158.35983	17.643185	31.413115	8.0001402	7.0856161	21.999775	50.935009	16.858006	0	179.28609	17.643185	35.383869	64.279999	0.74904501	295.27051	380.88364	3.68574	7.5040646	-162.12483	-996.51678	-4.7287102	-9.1557302	9.1557302	-1.1596299	73.964195	18.732208	-1.0623143	46.411804	0.027399361	-10.566886	1.0343235	3.8552165	0.4093976	3.9032431	47.474117	7.3391185	-162.53111	-988.12122	6.1111002	-9.0988398	9.0988398	-1.23584	1.3171843	5172.6318	4.2579999	7.3306828	-149.99318	-976.93921	-11.20292	-9.2772303	9.2772303	-1.26061	550.94879	323.77048	227.17831	446.46646	104.48232	530.65979	372.11807	96.592155	158.54172	0.58765984	0.41234016	0.8103593	0.18964072	0.96317446	0.67541319	314.4407	1.0308907	0.060467899	3.6849551	2.1386499	0.9061386	276.75
0	O=C1OC(Cc2ccc(C)cc12)(C(=O)OC)C(=O)OC	120.2	9	0.44444445	0.80000001	5	2.8799195	8.3883314	728	37	6	34	50.858025	1.4958242	14	7	0.2	6	35	3	7	0.2	26	0	11.388647	8.9391575	5.9405065	3.6951406	1	278.25998	20	0	14	0	0	0	0	6	0	0	21	14.913849	9.7925291	9.4407244	4.7161622	0	0.48464775	5.3923173	104	2.2400875	1.9788754	-1.9788754	0.15421301	0.15965255	80.02356	40.597015	0	0	0	14.708499	29.416998	35.419662	24.509808	0	0	0	43.204517	5.0075121	0.66162795	0.39628592	0.17667361	0.33837205	0.60371411	0.16169845	180.55003	108.1415	48.212032	92.337532	164.74606	44.125496	1.98	-1.98	1.98	-1.98	0.15404041	0.15959597	0.66162795	0.39628592	0.17667361	0.33837205	0.60371411	0.16169845	180.55003	108.1415	48.212032	92.337532	164.74606	44.125496	0.15404041	0.15959597	16.371881	6.405827	2.9789076	12.461854	4.8002605	2.2067959	2.9910073	38.787102	23.926897	6.9889212	3	0	0	0	11	40.700764	0	0	0	170.5849	51.636765	0	0.79268998	0	23.236393	80.724098	0	33.418941	89.636139	0	52.929554	0	33.326015	6.7061501	104.58631	0	0	9.5567245	0	71.797958	23.236393	104.09375	78.900002	0.80438721	272.88757	345.92792	1.813	3.5201862	-169.44987	-1081.1666	-211.61526	-9.8515301	9.8515301	-0.72395003	61.70623	11.327582	3.6748586	40.014088	0.07695058	-3.4627628	0.52812862	3.2637475	0.31844714	6.4957361	36.33923	3.3718026	-170.02573	-1072.1582	-210.24147	-9.9148998	9.9148998	-0.90789002	0.54281247	2700.2485	3.1151323	3.2605247	-157.6976	-1062.0955	-217.5013	-9.9127197	9.9127197	-0.77405	499.03091	335.78088	163.25005	389.88596	109.14496	664.84613	323.23508	172.53082	341.61105	0.67286587	0.32713413	0.78128618	0.21871382	1.3322744	0.64772558	288.45966	1.1294165	0.15108712	3.0763969	1.7890643	1.1957933	246.375
0	Brc1cc2c3c(oc2c(Br)c1)CCC(C)c1cc(oc31)C	120.5	8	0.5	1	4	2.8433459	8.5312891	793	40	14	35	52.735069	1.5067163	14	2	0.052631579	15	38	0	2	0.052631579	23	0	14.968033	10.223615	8.6403351	5.8598781	0	410.10498	21	2	17	0	0	0	0	2	0	0	24	14.72325	11.309036	10.041714	7.2540202	0	0.49641782	5.5849624	122	1.6521944	1.216176	-1.216176	0.12320442	0.37787351	62.289848	17.256905	33.834076	0	0	0	0	107.83855	62.372528	0	0	0	0	5.0075121	0.98264891	0.60713422	0.017351082	0.017351082	0.39286575	0	283.59192	175.2186	5.0075121	5.0075121	113.38083	0	1.219	-1.215	1.219	-1.215	0.12305168	0.37860084	0.98264891	0.60713422	0.017351082	0.017351082	0.39286575	0	283.59192	175.2186	5.0075121	5.0075121	113.38083	0	0.12305168	0.37860084	14.583333	5.2739224	2.3068707	13.861115	4.999454	2.1823747	3.2999051	46.959103	21.716898	8.9976568	0	0	0	0	15	0	0	0	0	238.44765	38.841591	0	6.7224898	0	0	0	0	14.083217	37.883099	4.4107962	75.083336	18.868406	158.56021	9.2236996	19.014692	0	0	18.494013	22.15378	90.666367	0	158.56021	26.280001	0.98229814	288.59943	417.49545	5.586	3.139318	-161.08191	-1053.4441	15.93833	-8.3687496	8.3687496	-0.70345002	27.189774	7.1709461	-1.7221981	22.459946	0.002260739	-2.5829887	0.027295042	2.3045876	0.15378827	-4.7752614	24.182142	2.5192921	-160.90045	-1049.1171	-24.73447	-8.55371	8.55371	-0.88222998	0.79761571	5842.3081	3.7743719	2.3856745	-152.75635	-1040.199	3.1578801	-8.4491501	8.4491501	-0.71939999	550.83838	276.19547	274.64288	545.99182	4.8465433	336.68228	333.6911	1.5525718	2.9911566	0.50140929	0.49859071	0.99120152	0.008798486	0.61121792	0.60578769	329.46512	1.3136497	0.074544191	2.8013754	2.2845552	0.76485342	312.1875
0	OC1CC=2CC=CCC=2CC1O	120.5	6	0.33333334	0.5	4	2.3568139	6.8731217	182	17	0	26	33.689182	1.2957377	14	2	0.074074075	0	27	2	2	0.074074075	25	0	7.0322552	6.1378284	4.4802713	3.9638734	0	166.22	12	0	10	0	0	0	0	2	0	0	13	8.552042	6.5520415	5.7708569	4.6161566	0	0.68129086	4.7004399	62	1.9907168	1.1040349	-1.1040349	0.19012174	0.35226721	34.123089	26.871401	0	0	20.648346	0	0	34.805252	28.926888	0	0	0	0	15.535081	0.7751326	0.4926182	0.096545123	0.2248674	0.5073818	0.12832227	124.72663	79.26722	15.535081	36.183426	81.642838	20.648346	1.104	-1.1059999	1.104	-1.1059999	0.19021739	0.35171789	0.7751326	0.4926182	0.096545123	0.2248674	0.5073818	0.12832227	124.72663	79.26722	15.535081	36.183426	81.642838	20.648346	0.19021739	0.35171789	8.5917158	3.3950617	1.7013233	7.4606686	2.906919	1.4406446	1.8072966	28.539103	15.304898	4.6717625	2	0	0	2	10	0	0	0	0	116.18509	0	27.133842	1.1486	50.770454	0	12.937299	0	0	6.37115	0	35.286369	75.473625	0	4.6647601	0	50.770454	0	19.308449	0	110.75999	0	0	40.459999	0.70540786	160.91005	235.63672	0.046	0.65519542	-91.706299	-503.80249	-92.153908	-8.9467802	8.9467802	1.00501	9.1372395	3.1453142	1.3429509	18.932663	0.000517222	-4.3936458	-0.020278595	2.1988127	0.5909245	-15.119789	17.589712	0.36516982	-92.018784	-499.06995	-84.822128	-9.4511204	9.4511204	0.55137002	0.24455015	1010.0123	2.4650271	0.42674232	-86.224037	-494.41522	-79.992577	-9.0141802	9.0141802	0.93954003	357.67786	254.6033	103.07456	278.34744	79.330414	281.08203	114.00047	151.52873	167.08157	0.71182293	0.28817707	0.77820712	0.22179291	0.78585249	0.31872386	191.7403	0.94485122	0.11357219	2.2364047	1.4898237	0.75367898	175.92188
0	OC1CC=2CCCCC=2CC1O	120.5	6	0.33333334	0.5	4	2.3568139	6.8731217	182	17	0	28	35.386658	1.2638092	16	2	0.068965517	0	29	1	2	0.068965517	28	0	7.2917686	6.3973413	4.8304415	4.3140435	0	168.23599	12	0	10	0	0	0	0	2	0	0	13	8.552042	6.5520415	5.7708569	4.6161566	0	0.68129086	4.7004399	62	1.9871708	1.0799655	-1.0799655	0.19435902	0.36011839	51.184631	18.34063	0	0	20.648346	0	0	52.207878	4.4170794	0	0	0	0	15.535081	0.77710456	0.44451684	0.095698461	0.22289541	0.55548316	0.12719695	126.15022	72.160042	15.535081	36.183426	90.173607	20.648346	1.082	-1.08	1.082	-1.08	0.19408503	0.36018518	0.77710456	0.44451684	0.095698461	0.22289541	0.55548316	0.12719695	126.15022	72.160042	15.535081	36.183426	90.173607	20.648346	0.19408503	0.36018518	8.5917158	3.3950617	1.7013233	8.0129042	3.1446853	1.5673777	2.0998385	29.872688	17.491312	4.7096581	2	0	0	2	10	0	0	0	0	116.18509	0	27.133842	1.3726	50.770454	0	12.937299	0	0	6.37115	0	0	113.21043	0	4.67416	0	50.770454	0	19.308449	0	113.21043	0	0	40.459999	0.6965186	162.33365	241.53842	0.28600001	2.4485788	-92.943443	-527.98572	-120.23976	-9.14081	9.14081	1.01279	9.7844486	3.414197	0.46653384	18.742378	0.0000512	-2.7781792	-0.027039152	2.2630806	0.60236633	-14.608219	18.275845	2.0276413	-93.292999	-522.60388	-109.10781	-9.6394796	9.6394796	0.49557999	0.55443293	1031.1422	2.4757104	2.2435017	-87.600334	-519.09979	-104.73582	-9.2445402	9.2445402	0.91741002	362.0347	284.10294	77.93177	284.14609	77.888596	307.39935	84.166313	206.17116	223.23305	0.78473949	0.21526051	0.78485876	0.21514125	0.84908813	0.23248135	199.38931	0.95174611	0.13866714	2.2478302	1.4571831	0.83704782	176.76562
0	O=C1CCC2C3CCC4CCCCC4(C)C3CCC12C	120.5	9	0.44444445	0.80000001	5	2.830241	8.3768663	689	42	0	50	54.275471	1.0855094	30	2	0.03773585	0	53	1	2	0.03773585	52	0	13.288717	12.880469	9.0887175	8.884594	0	274.448	20	0	19	0	0	0	0	1	0	0	23	13.957819	12.957819	9.5553141	8.9779634	0	0.51481563	5.523562	120	1.6450047	0.99385083	-0.99385083	0.14033407	0.29865664	136.66289	0	8.458519	0	0	0	0	60.909191	54.89798	0	0	0	13.566921	0	0.95057505	0.47131589	0.049424928	0.049424928	0.52868408	0	260.92859	129.3741	13.566921	13.566921	145.12141	0	0.99699998	-0.99299997	0.99699998	-0.99299997	0.13941826	0.29909366	0.95057505	0.47131589	0.049424928	0.049424928	0.52868408	0	260.92859	129.3741	13.566921	13.566921	145.12141	0	0.13941826	0.29909366	13.648394	4.4967132	1.7563776	13.022482	4.279418	1.6683491	2.786432	54.245789	33.754211	8.1939878	1	0	0	0	18	13.566921	0	0	0	225.73601	8.458519	0	4.9882998	0	5.6876111	23.862217	0	17.643185	0	0	0	188.68405	66.652031	8.1351004	23.862217	0	17.643185	0	0	188.68405	5.6876111	66.652031	17.07	0.64782548	274.49551	423.64496	4.638	2.8281538	-137.39148	-1157.1182	-84.841621	-10.00443	10.00443	1.00885	83.81501	22.434034	-0.28659287	40.564476	0.016985184	-2.1556764	0.29574591	8.2984467	0.010006627	12.205324	40.851067	2.5276158	-137.78561	-1139.3049	-39.020241	-10.40062	10.40062	0.77556002	0.56258637	2889.2598	3.2446158	2.6811905	-130.50597	-1143.6133	-80.181992	-10.23983	10.23983	0.90500998	490.10681	384.33603	105.77079	458.48404	31.622774	383.18301	105.03039	278.56522	278.15262	0.78418827	0.21581171	0.93547779	0.064522207	0.78183573	0.21430102	313.80884	0.89606529	0.18816468	2.8787253	1.5064079	1.2487321	306.28125
0	O=C(OC1CCC2(C)C(CCC3C4CCC(O)(CCC)C4(C)CCC32)C1)C	120.5	14	0.5	1	7	3.4259932	9.204957	1746	56	0	67	78.756866	1.1754756	40	9	0.12857144	0	70	1	9	0.12857144	69	0	17.928637	16.664927	11.629308	10.76175	1	376.58099	27	0	24	0	0	0	0	3	0	0	30	19.449383	16.742277	12.732947	10.839101	0	0.41024774	5.9068904	156	1.5281081	1.733779	-1.733779	0.14955533	0.2238031	180.83235	9.1703148	0	0	10.324173	14.708499	0	87.01313	64.944344	0	0	0	13.566921	10.271297	0.87495649	0.44979975	0.060993668	0.12504353	0.55020028	0.064049855	341.96014	175.7957	23.838217	48.870888	215.03534	25.032671	1.734	-1.732	1.734	-1.732	0.14936563	0.22401847	0.87495649	0.44979975	0.060993668	0.12504353	0.55020028	0.064049855	341.96014	175.7957	23.838217	48.870888	215.03534	25.032671	0.14936563	0.22401847	20.280001	7.0529513	3.0563266	19.594536	6.8052573	2.9460068	4.938736	71.317719	46.60228	10.796438	2	0	0	1	23	13.566921	0	0	0	308.81992	17.212255	13.566921	5.4920001	25.385227	7.7454643	41.330753	0	17.643185	0	0	0	207.55246	133.30406	10.71388	34.862103	25.385227	17.643185	6.4686494	0	207.55246	7.7454643	133.30406	46.529999	0.66654515	390.83102	564.97443	6.2859998	4.8795929	-198.96425	-1849.504	-196.74036	-10.44227	10.44227	1.1974699	254.38419	138.32344	-2.3532004	74.331322	0.034048706	-1.5715507	0.17368883	23.993971	0.041744191	17.637852	76.662498	4.6585302	-199.61203	-1811.5596	-122.9894	-11.00393	11.00393	1.01205	0.76322228	7336.7573	4.4139037	4.499691	-188.3983	-1826.6411	-187.52222	-10.69487	10.69487	1.10542	636.37238	492.57068	143.80171	552.30798	84.064392	854.11755	249.06458	348.76895	605.05298	0.77402896	0.22597101	0.86790061	0.13209938	1.3421663	0.3913818	429.13248	0.9278965	0.12482989	3.9605253	1.5566279	1.399304	405.84375
0	O=C1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1	120.5	10	0.5	1	5	2.9431849	8.50912	802	44	0	51	59.37635	1.1642421	30	3	0.055555556	0	54	1	3	0.055555556	53	0	13.606174	12.750712	9.1473932	8.68507	0	290.44699	21	0	19	0	0	0	0	2	0	0	24	14.828063	12.828063	9.9491606	8.7944603	0	0.49641782	5.5849624	126	1.6236513	1.2638482	-1.2638482	0.16600099	0.30956146	136.83344	9.1703148	8.458519	0	10.324173	0	0	60.909191	37.495354	0	0	0	13.566921	7.7675405	0.88873178	0.42083761	0.074982613	0.1112682	0.57916242	0.036285587	252.86682	119.73901	21.334461	31.658634	164.78644	10.324173	1.266	-1.262	1.266	-1.262	0.16587678	0.30982566	0.88873178	0.42083761	0.074982613	0.1112682	0.57916242	0.036285587	252.86682	119.73901	21.334461	31.658634	164.78644	10.324173	0.16587678	0.30982566	14.583333	4.7468772	1.9262782	13.946984	4.5291867	1.8346649	3.0080237	55.047791	33.754211	8.3498192	2	0	0	1	18	13.566921	0	0	0	218.38603	8.458519	13.566921	3.9591	25.385227	5.6876111	30.330866	0	17.643185	0	0	0	169.81564	66.652031	8.2740803	23.862217	25.385227	17.643185	6.4686494	0	169.81564	5.6876111	66.652031	37.299999	0.67207092	284.52545	432.16718	3.654	4.4407721	-151.30876	-1256.3655	-136.92982	-10.17176	10.17176	0.98172998	82.725128	14.604205	-1.0258567	39.48431	0.27647904	-1.5920949	0.27584311	9.2776241	0.021005366	18.806665	40.51017	3.8834326	-151.76842	-1232.8295	-85.157753	-10.51806	10.51806	0.74623001	0.87129545	3396.9414	3.4198778	4.2714911	-143.25011	-1236.3929	-125.44558	-10.41055	10.41055	0.89598	497.74084	391.09665	106.64418	424.15317	73.587677	495.12836	134.58496	284.45248	360.54343	0.78574353	0.21425644	0.85215664	0.14784336	0.99475133	0.27039164	321.03195	0.94181526	0.15866518	2.9725623	1.5812665	1.1840547	308.39062
0	O=C(O)CCC(c1ccc(OC)cc1)C(C)(C)C(=O)O	120.5	10	0.5	1	5	3.0817642	8.3700285	815	30	6	40	56.225563	1.4056391	20	12	0.30000001	6	40	2	12	0.30000001	32	0	11.920137	9.8009653	6.3783536	4.9105191	0	280.32001	20	0	15	0	0	0	0	5	0	0	20	15.336499	10.629392	9.2849293	5.8601732	0	0.4689956	5.321928	96	2.7307765	1.8952873	-1.8952873	0.1402735	0.18356699	80.618217	38.316223	0	0	20.648346	29.416998	0	35.419662	62.005161	0	0	0	27.133842	18.038837	0.69435543	0.45763397	0.14497134	0.30564457	0.54236603	0.16067323	216.35927	142.5975	45.17268	95.238022	168.99979	50.065342	1.897	-1.8940001	1.897	-1.8940001	0.1402214	0.18373813	0.69435543	0.45763397	0.14497134	0.30564457	0.54236603	0.16067323	216.35927	142.5975	45.17268	95.238022	168.99979	50.065342	0.1402214	0.18373813	18.049999	7.8520408	5.0578513	14.452118	6.2080026	3.9620066	4.485939	43.745861	25.69614	7.5131793	4	0	0	4	12	0	0	0	0	193.74338	40.379272	54.267685	2.7544	10.999887	15.490929	47.724434	50.770454	3.185575	35.383869	4.4107962	70.572739	37.736813	71.895454	7.4021602	47.724434	10.999887	50.770454	12.839799	0	108.30955	15.490929	102.0359	83.830002	0.74002892	311.59729	378.79602	2.3329999	9.4457159	-164.74088	-1095.5109	-209.91624	-9.3830204	9.3830204	-0.099090002	57.879303	12.863665	-2.3206303	37.200119	0.011793819	-6.5270433	0.90113908	6.4971251	0.70601529	0.40546107	39.520748	9.0949059	-165.30334	-1079.428	-179.00946	-9.2693501	9.2693501	-0.34290999	1.54538	3482.9001	3.524873	9.1285343	-154.1609	-1076.4872	-211.28564	-9.5034304	9.5034304	-0.20972	503.02765	319.77814	183.24953	331.20807	171.8196	606.61914	347.07462	136.52861	259.54453	0.63570684	0.36429313	0.65842915	0.34157088	1.205936	0.68997121	305.10663	1.039847	0.161129	2.9662354	1.7960898	1.190673	269.57812
0	O=[N+]([O-])c1cc(OC)c(OC)cc1C(=O)c1cccc(C)c1	120.5	10	0.5	1	5	3.0912499	8.6573248	1008	36	12	37	58.536774	1.582075	15	8	0.21052632	12	38	2	8	0.21052632	24	0	12.452557	9.9641018	6.4936919	4.4760675	0	301.298	22	0	16	0	0	0	1	5	0	0	23	16.275656	11.284093	10.472764	6.1766701	0	0.4530769	5.523562	110	2.113668	1.8132576	-1.8132576	0.15689969	0.19043936	77.254913	55.212666	19.125578	8.458519	0	6.6995511	0	45.466026	36.764713	0	0	0	47.497971	5.0075121	0.80362356	0.4469049	0.17415479	0.19637644	0.5530951	0.022221658	242.28241	134.73622	52.505482	59.205032	166.75124	6.6995511	1.8150001	-1.813	1.8150001	-1.813	0.15647383	0.19029233	0.80362356	0.4469049	0.17415479	0.19637644	0.5530951	0.022221658	242.28241	134.73622	52.505482	59.205032	166.75124	6.6995511	0.15647383	0.19029233	18.340265	8.203125	4.3083901	13.228945	5.8169842	3.0175238	3.497844	43.271896	22.444105	8.0816021	1	0	0	0	13	13.566921	0	0	0	206.22993	71.013672	0	3.1514201	21.999775	12.773228	0	50.935009	33.418941	70.767738	0	105.85911	0	46.569618	8.0811901	30.947832	21.999775	50.935009	20.043581	2.7567475	105.85911	5.6876111	104.09375	81.349998	0.77661294	301.48746	387.96417	3.4247401	8.8536816	-176.02731	-1163.7642	-48.94632	-9.66716	9.66716	-1.00892	87.083733	17.914682	-3.2376983	46.61813	0.21072331	-7.6156435	1.996847	3.7327247	0.47402853	16.610622	49.855831	8.5097046	-176.52429	-1152.7451	-45.540161	-9.6176395	9.6176395	-1.14674	1.6688287	3589.5132	3.4515936	8.5692167	-162.75621	-1139.3147	-66.505386	-9.7920904	9.7920904	-1.07607	534.05939	341.12192	192.93748	422.31528	111.74409	619.13629	349.79565	148.18443	269.34061	0.63873404	0.36126596	0.79076469	0.20923534	1.1593022	0.65497518	316.45383	1.0804657	0.18415216	3.0926957	1.8873144	1.327167	278.85938
0	O=C(OCC)C(C#N)=Cc1oc(cc1)c1ccccc1OC	120.5	12	0.5	1	6	3.373811	8.6119585	1147	31	11	37	56.659546	1.5313392	15	9	0.23684211	11	38	2	10	0.2631579	24	1	12.328766	10.248559	6.7136416	4.772491	0	297.31	22	0	17	0	0	0	1	4	0	0	23	15.949383	11.828063	10.689402	6.5648446	0	0.4530769	5.523562	106	1.8405954	1.8345793	-1.8345793	0.16585515	0.2481797	52.257259	74.594444	39.425083	0	0	0	14.708499	67.767296	24.509808	0	17.742489	0	13.566921	7.5112681	0.8853296	0.42007336	0.067540318	0.1146704	0.57992667	0.047130078	276.29639	131.09778	21.07819	35.78669	180.98529	14.708499	1.834	-1.834	1.834	-1.834	0.16575791	0.24809161	0.8853296	0.42007336	0.067540318	0.1146704	0.57992667	0.047130078	276.29639	131.09778	21.07819	35.78669	180.98529	14.708499	0.16575791	0.24809161	18.340265	9.333333	4.9967127	12.595922	6.2845478	3.3164318	3.5981672	44.229897	23.764105	8.370163	2	0	0	0	13	31.30941	0	0	0	222.5014	47.595325	0	3.4252839	10.999887	7.7454643	34.862103	68.587364	5.4488211	48.07679	0	114.4935	17.643185	38.569443	8.0918999	44.36945	42.059242	0	30.47957	8.6343956	105.85911	46.314907	68.709885	72.459999	0.74298966	312.08307	400.15363	2.7460001	7.1062384	-167.76076	-1055.5101	-44.890911	-8.6465397	8.6465397	-1.3667099	51.02388	14.877183	-4.2814407	34.193756	0.000990662	-1.8978981	0.72148168	3.4755578	0.73546273	-2.2450891	38.475197	6.9706988	-168.19473	-1048.7401	-56.049709	-8.6152401	8.6152401	-1.28929	0.56682312	5347.5103	4.2410274	6.7567978	-155.19911	-1035.3406	-43.75285	-8.7312498	8.7312498	-1.4513201	569.38605	372.3335	197.05257	524.82611	44.55994	682.85962	361.39441	175.28093	321.46524	0.65392101	0.34607902	0.92174035	0.078259625	1.1992911	0.63470888	325.14005	0.99118817	0.00717812	4.3099313	2.0393727	0.3651537	299.95312
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1	120.5	15	0.46666667	0.875	8	3.6103754	10.084772	3790	65	31	55	82.057442	1.4919535	19	5	0.083333336	33	60	1	5	0.083333336	26	0	19.774607	16.469656	12.830626	9.7914515	0	489.55099	36	0	30	0	0	0	1	4	0	1	41	24.700096	19.785881	17.520006	14.048809	0	0.34029734	6.3575521	202	1.2220315	2.6852727	-2.6852727	0.12558946	0.17362018	28.926888	81.042336	0	0	8.458519	19.342672	4.1846013	33.343967	201.22162	0	0	0	13.566921	37.918884	0.80497581	0.66833436	0.12029213	0.19502418	0.33166564	0.074732043	344.53482	286.05139	51.485802	83.471596	141.95502	31.985792	2.6830001	-2.6830001	2.6830001	-2.6830001	0.12560567	0.17368618	0.80497581	0.66833436	0.12029213	0.19502418	0.33166564	0.074732043	344.53482	286.05139	51.485802	83.471596	141.95502	31.985792	0.12560567	0.17368618	26.234385	11.238889	5.2800002	18.452	7.8192048	3.6454425	4.0077767	72.677071	30.120934	14.123421	4	0	0	0	27	56.468704	0	0	0	321.98184	36.03175	0	6.7118001	0	73.455894	6.8792672	0	29.804539	12.835588	0	354.14676	0	0	13.87193	81.768028	19.596598	3.1014678	5.9423227	18.926254	335.22049	5.6876111	6.8792672	77.239998	0.76489544	428.00641	640.02338	6.9159999	5.1011896	-250.61333	-2159.4043	82.96785	-9.0221205	9.0221205	-1.1817501	93.535568	10.527024	-4.8002028	71.225929	0.047111668	-11.022654	-0.89626104	8.2795639	0.65934062	4.3521967	76.026131	6.3852201	-252.24847	-2130.9456	176.10158	-8.8216896	8.8216896	-1.41978	1.9204683	11360.72	4.8173027	4.8407822	-232.6024	-2111.4321	72.027328	-9.0569897	9.0569897	-1.20076	734.14563	371.46204	362.68356	651.80115	82.344444	996.63263	973.08002	8.7784557	23.552595	0.5059787	0.49402133	0.88783634	0.11216364	1.3575408	1.3254591	474.17465	1.0968026	0.079410054	4.8195972	2.1506491	1.3581523	446.34375
0	ClC(Cl)(Cl)C(=O)c1ccc(cc1)C(=O)C(Cl)(Cl)Cl	120.5	9	0.44444445	0.80000001	5	3.0506666	8.0206566	635	27	6	22	39.378441	1.789929	4	4	0.18181819	6	22	2	4	0.18181819	14	0	12.929258	5.309401	6.6312957	2.8213673	1	368.858	18	0	10	6	0	0	0	2	0	0	18	14.137828	6.1378284	8.0317106	3.8770101	0	0.50325835	5.1699252	92	2.5305979	1.2265837	-1.2265837	0.20616387	0.23439902	4.4170794	17.061544	0	0	16.917038	0	0	0	226.51129	0	0	0	27.133842	0	0.84916192	0.8685264	0.092911132	0.15083811	0.13147362	0.057926971	247.98991	253.64514	27.133842	44.05088	38.39566	16.917038	1.226	-1.226	1.226	-1.226	0.20636216	0.23491028	0.84916192	0.8685264	0.092911132	0.15083811	0.13147362	0.057926971	247.98991	253.64514	27.133842	44.05088	38.39566	16.917038	0.20636216	0.23491028	16.055555	5.5510206	4.2666669	20.126926	7.0519505	5.4736853	7.8852267	34.951172	8.8088284	7.4120908	2	0	0	0	14	27.133842	0	0	0	245.14275	16.917038	0	4.7923999	0	11.375222	0	0	54.095581	0	0	70.572739	0	234.89186	7.5682998	47.724434	0	0	6.37115	0	70.572739	11.375222	234.89186	34.139999	1.1360666	292.0408	324.6799	4.3761601	1.609133	-182.884	-898.8468	-56.107719	-10.59801	10.59801	-1.70345	59.961529	10.688446	3.9359117	37.585419	0.001420206	-2.149986	2.8700807	3.5292509	2.2766922	5.2869134	33.649506	0.50250274	-178.01562	-882.44177	-51.293011	-10.46332	10.46332	-1.90013	0.5263232	5769.001	3.9547651	1.9505059	-161.88614	-875.28125	-66.790009	-10.57371	10.57371	-1.61331	486.40308	63.123795	423.27927	428.70456	57.698509	77.389771	518.94037	360.15549	441.55063	0.12977672	0.87022328	0.88137716	0.11862283	0.15910625	1.0668937	284.36752	1.4079388	0.045470946	2.9520257	1.4227068	0.62948751	261.98438
0	FC(F)(F)C(=O)Oc1cc(OC(=O)C(F)(F)F)c(C)cc1C	120.5	10	0.5	1	5	3.2204361	8.6345215	1083	33	6	30	56.677391	1.8892465	8	8	0.26666668	6	30	2	8	0.26666668	22	0	11.055481	7.1547008	5.513339	3.1547005	1	330.17999	22	0	12	0	6	0	0	4	0	0	22	17.292528	7.878315	9.8194046	4.0317106	0	0.43949699	5.4594316	112	2.7050619	2.1834948	-2.1834948	0.2195316	0.12394999	37.847221	25.447811	0	0	0	0	47.508003	41.912434	12.254904	0	71.451813	0	32.141354	0	0.70342451	0.58742338	0.11967877	0.29657546	0.41257662	0.17689669	188.91418	157.76051	32.141354	79.649353	110.80303	47.508003	2.1830001	-2.181	2.1830001	-2.181	0.21942282	0.12425493	0.70342451	0.58742338	0.11967877	0.29657546	0.41257662	0.17689669	188.91418	157.76051	32.141354	79.649353	110.80303	47.508003	0.21942282	0.12425493	20.045454	7.2664361	5.8641977	15.54448	5.5615368	4.445807	3.9296	33.004345	21.711657	6.1233621	2	0	0	0	14	27.133842	0	0	0	184.39378	51.341549	0	3.2388401	21.999775	31.00996	47.724434	0	6.37115	0	0	35.286369	0	166.89957	5.9295998	47.724434	111.76045	15.519032	16.858006	0	35.286369	15.490929	66.652031	52.599998	1.0383707	268.56354	317.97891	3.71152	2.9629502	-253.23187	-1348.1632	-422.76257	-10.00298	10.00298	-0.90530998	64.425125	9.5465832	11.371453	36.002598	0.073668689	-4.3079205	0.062001683	3.4127054	0.37137532	15.32757	24.631142	3.3784802	-252.09782	-1336.8658	-425.44534	-10.13683	10.13683	-1.20593	0.41299224	5007.3735	3.8943019	2.8445551	-232.56516	-1301.813	-438.86258	-10.04316	10.04316	-0.91159999	484.65149	146.46503	326.88791	403.5257	81.125793	319.73315	712.9425	180.42287	393.20935	0.3022069	0.67448032	0.83261007	0.16738996	0.65971768	1.4710417	280.69934	1.4281913	0.064352334	3.1028645	1.8491789	0.78712726	231.1875
0	[S+2]([O-])([O-])(N1CCCCC1)c1cccc([N+](=O)[O-])c1	120.5	9	0.44444445	0.80000001	5	2.9390523	8.0542841	590	28	6	32	58.643284	1.8326026	14	3	0.090909094	6	33	1	3	0.090909094	26	0	10.5971	6.8449349	7.202673	3.8213673	0	270.30899	18	0	11	0	0	0	2	4	0	1	19	13.173362	7.5186615	8.5148735	4.6329932	0	0.52150291	5.2479277	92	1.9968297	1.3888774	-1.3888774	0.20792146	0.18599625	77.269279	21.089579	12.254904	0	0	10.884152	0	38.639553	26.103939	0	0	32.016521	33.931049	0	0.69534069	0.51822674	0.2615006	0.30465934	0.48177329	0.043158717	175.35725	130.69107	65.947571	76.831726	121.49791	10.884152	1.388	-1.3890001	1.388	-1.3890001	0.20821325	0.18574513	0.69534069	0.51822674	0.2615006	0.30465934	0.48177329	0.043158717	175.35725	130.69107	65.947571	76.831726	121.49791	10.884152	0.20821325	0.18574513	14.409972	5.9698215	3.3217993	12.917259	5.3149481	2.9424813	3.8141422	37.003101	25.016897	6.6976562	2	0	0	0	11	32.016521	0	0	0	159.47112	50.736206	0	1.7694	0	56.775864	6.6407428	87.814163	0	1.5507339	0	70.572739	56.605217	2.7567475	6.5706201	55.257305	1.5185606	52.485741	0	2.7567475	127.17796	36.879158	6.6407428	83.199997	0.85116184	252.18898	317.57651	1.598	5.3692374	-151.22609	-930.7254	-40.142879	-10.41742	10.41742	-1.48842	26.102339	6.9031911	-9.5734301	22.437578	0.001903322	-9.504056	1.1815964	2.1993289	0.51238072	-6.6212587	32.011009	5.6526823	-152.91486	-918.81628	107.4452	-10.93153	10.93153	-2.07219	1.2891208	2727.1807	3.176338	5.1283259	-138.81485	-899.41235	-55.199711	-10.0583	10.0583	-1.55564	451.05777	272.7294	178.32837	312.02124	139.03654	378.5484	247.6981	94.401031	130.85031	0.60464406	0.39535594	0.69175446	0.30824551	0.83924598	0.54914939	266.92493	1.1607472	0.14177732	2.9497447	1.4503851	1.1106771	232.875
0	S=C1SC(=Cc2ccccc2)C(=O)N1CN1CCOCC1	120.5	12	0.5	1	6	3.3057654	8.473381	986	29	6	37	64.146416	1.7336869	16	3	0.07692308	6	39	3	4	0.1025641	30	0	13.160049	8.9996357	8.0687504	3.7380338	0	320.43701	21	0	15	0	0	0	2	2	0	2	23	14.656489	10.087576	10.237184	4.9663267	0	0.48250595	5.523562	108	1.5121633	1.6542368	-1.6542368	0.1609678	0.22804534	54.09787	102.95515	31.384512	0	0	12.949531	0	14.463444	81.035141	0	0	0	13.566921	2.503756	0.90727073	0.35650104	0.051351182	0.092729256	0.64349896	0.041378077	283.93613	111.56926	16.070677	29.020208	201.38707	12.949531	1.652	-1.655	1.652	-1.655	0.16101696	0.22779456	0.90727073	0.35650104	0.051351182	0.092729256	0.64349896	0.041378077	283.93613	111.56926	16.070677	29.020208	201.38707	12.949531	0.16101696	0.22779456	15.879017	7.5130072	4.0500002	14.469584	6.8127332	3.6587551	4.6941628	46.672688	27.745312	8.8029022	4	0	0	0	14	47.455189	0	0	0	230.5112	23.601206	0	1.7215	0	11.507411	34.862103	96.742424	3.185575	1.5507339	0	88.215919	17.643185	77.411568	8.8715	34.862103	6.2486277	0	4.7363091	0	88.215919	119.64439	77.411568	64.870003	0.80185217	312.95633	399.62106	2.119	3.0089178	-155.34958	-1041.175	14.58834	-8.8690395	8.8690395	-1.30978	55.01857	11.422756	1.8568931	38.449188	0.020218717	-1.6796142	0.52310914	3.3608286	0.41859803	1.2424717	36.592293	3.5777023	-158.66338	-1039.0072	1.37084	-9.3388205	9.3388205	-1.10234	0.52263182	4890.7373	3.9067519	3.5457845	-143.34822	-1015.6339	17.844191	-9.1833496	9.1833496	-1.7763799	545.32123	382.56772	162.75351	502.05856	43.262684	632.00189	269.35706	219.81422	362.64484	0.7015456	0.29845437	0.92066568	0.079334304	1.1589534	0.49394199	325.41367	1.089748	0.052276563	4.1271935	1.3903706	0.94364429	294.04688
0	S=C1SC(=Cc2occc2)C(=O)N1CN1CCCCC1	120.5	11	0.45454547	0.83333331	6	3.2241066	8.3336935	853	26	5	36	62.814331	1.7448425	16	3	0.078947365	5	38	3	4	0.10526316	30	0	12.712456	8.552042	7.9758844	3.782692	0	308.42599	20	0	14	0	0	0	2	2	0	2	22	13.949383	9.3804693	9.7371836	4.5580783	0	0.49991596	5.4594316	104	1.5232219	1.56322	-1.56322	0.17040303	0.29649964	79.690186	61.699753	44.108418	0	0	12.949531	0	54.167339	28.461931	0	0	0	13.566921	2.503756	0.90233749	0.33215773	0.054083105	0.097662523	0.66784227	0.043579422	268.12762	98.699944	16.070677	29.020208	198.44788	12.949531	1.5650001	-1.562	1.5650001	-1.562	0.16996805	0.29641485	0.90233749	0.29091594	0.054083105	0.097662523	0.70908403	0.043579422	268.12762	86.445045	16.070677	29.020208	210.70279	12.949531	0.16996805	0.29641485	14.917356	6.8400002	3.6213019	13.723167	6.2634006	3.3048382	4.2976847	44.912689	27.745312	8.3877382	3	0	0	0	12	44.951431	0	0	0	206.24419	34.56348	0	2.4682	0	11.507411	23.862217	54.889908	5.4488211	11.058081	0	55.192799	74.248398	77.411568	8.4013004	33.369564	6.2486277	0	6.9995551	0	111.79801	77.791878	77.411568	68.779999	0.80931824	297.14783	381.0936	2.2420001	3.4006095	-149.7644	-1005.1959	27.758631	-8.5806103	8.5806103	-1.4019901	30.134201	14.980881	-2.4532537	21.250734	0.059397496	-2.6784642	-0.25764528	2.332397	0.43686828	-8.2315636	23.703989	3.4770892	-153.11899	-1004.9141	0.12079	-9.0604095	9.0604095	-1.21016	0.5402779	3933.0676	3.571003	4.5616746	-138.20052	-979.81268	19.43124	-8.9921303	8.9921303	-1.7767	519.74957	374.19577	125.09733	488.70364	31.04595	585.61633	195.40202	249.09843	390.21432	0.71995389	0.24068768	0.9402675	0.059732515	1.1267279	0.37595415	314.36658	1.1010299	0.082346976	3.3594427	1.7176986	0.96403116	280.125
0	Oc1ccc(cc1)C=1OC(c2ccccc2)c2ccccc2C=1	120.5	11	0.45454547	0.83333331	6	3.1721518	8.7744703	1138	37	18	39	47.892021	1.2280005	16	3	0.071428575	18	42	1	3	0.071428575	23	0	12.515716	11.660254	7.6275349	6.9641018	0	300.35699	23	0	21	0	0	0	0	2	0	0	26	15.648053	13.940947	11.309663	9.9158163	0	0.46357921	5.7004399	124	1.4688283	1.4423953	-1.4423953	0.15066138	0.24946843	2.2085397	80.897827	4.9049287	0	10.324173	0	0	67.900139	110.29414	0	0	0	0	10.271297	0.92818898	0.65713	0.035813317	0.071810998	0.34287	0.035997681	266.20557	188.46558	10.271297	20.595469	98.335472	10.324173	1.443	-1.443	1.443	-1.443	0.15038115	0.24948025	0.92818898	0.65713	0.035813317	0.071810998	0.34287	0.035997681	266.20557	188.46558	10.271297	20.595469	98.335472	10.324173	0.15038115	0.24948025	16.467455	7.4861112	3.6651394	11.35761	5.0679507	2.4462907	2.5026002	49.232689	19.407312	9.1586552	1	0	0	1	19	0	0	0	0	238.6116	19.420795	13.566921	5.1054001	25.385227	0	10.999887	0	12.7423	0	0	234.60483	24.111834	5.2434282	9.1900797	10.999887	25.385227	0	24.454376	5.2434282	229.36139	17.643185	0	29.459999	0.69609088	286.80103	431.49106	5.9640002	1.2025806	-153.84779	-1080.6255	18.052429	-8.2494297	8.2494297	-0.35047999	71.478493	7.3948612	0.21295947	55.326569	0.041168198	-1.6932598	0.5956018	5.5763264	0.38607007	2.5439668	55.113609	1.0154334	-154.08833	-1073.9333	7.2017899	-8.2325401	8.2325401	-0.43946001	0.49950415	4381.8428	3.8195264	1.1562586	-143.96881	-1062.6229	14.07137	-8.37391	8.37391	-0.43033999	551.0481	304.95157	246.09654	501.50601	49.542114	440.0451	355.11731	58.855022	84.927795	0.55340278	0.44659719	0.91009474	0.089905247	0.79856026	0.64443976	327.03925	0.97662181	0.10496797	3.3205082	2.2784774	1.0758035	307.54688
0	O=C1c2cccc(C)c2C1=O	121	5	0.40000001	0.66666669	3	2.1648667	6.6281958	140	15	6	17	23.447769	1.3792804	6	1	0.055555556	6	18	2	1	0.055555556	10	0	6.0485473	5.2320509	3.4022653	2.9940169	1	146.14499	11	0	9	0	0	0	0	2	0	0	12	8.0080719	6.0080719	5.2152143	4.0605135	0	0.71860999	4.5849624	60	2.0988083	0.81320071	-0.81320071	0.28758517	0.34820938	17.213238	12.796158	0	0	16.917038	0	0	20.956217	36.764713	0	0	0	27.133842	0	0.66572714	0.64390647	0.2059007	0.33427286	0.35609353	0.12837216	87.730324	84.854774	27.133842	44.05088	46.926434	16.917038	0.81400001	-0.81300002	0.81400001	-0.81300002	0.2874693	0.34809348	0.66572714	0.64390647	0.2059007	0.33427286	0.35609353	0.12837216	87.730324	84.854774	27.133842	44.05088	46.926434	16.917038	0.2874693	0.34809348	7.6388888	2.5	0.94674557	4.9639468	1.5447998	0.55882591	0.69711852	21.444757	8.4752417	4.087575	2	0	0	0	7	27.133842	0	0	0	83.459549	16.917038	0	1.37402	0	11.375222	0	0	57.281158	0	0	52.929554	0	33.326015	3.984	47.724434	0	0	9.5567245	0	52.929554	11.375222	33.326015	34.139999	0.7666862	131.7812	190.61905	1.302	4.919404	-81.218163	-363.33362	9.0963402	-10.20043	10.20043	-0.89902002	60.779228	45.941242	2.3184276	18.094431	0	-2.5267353	-7.7744603	4.6740541	0.16346878	-0.15603635	15.776003	4.534915	-81.431053	-362.9852	-17.40053	-10.07481	10.07481	-0.89846998	0.78478956	717.61768	2.2159226	4.237741	-75.632271	-354.54584	-11.9353	-10.16219	10.16219	-0.83503997	317.7963	162.84241	154.9539	209.05702	108.73928	132.55371	125.97752	7.8885078	6.5761991	0.51241124	0.48758873	0.6578334	0.3421666	0.41710275	0.39640963	158.02394	1.0158879	0.027017199	1.8613871	1.6630536	0.30595452	143.85938
0	O=[N+]([O-])c1ccc(cc1)C(=O)OC1=CC(=O)C2(C)CCC1C2(C)C	121	12	0.5	1	6	3.3658736	8.8557472	1359	46	6	43	65.95047	1.5337319	19	7	0.15555556	6	45	4	7	0.15555556	35	0	13.86677	11.378315	7.8931212	6.4878693	0	329.35199	24	0	18	0	0	0	1	5	0	0	26	17.698307	12.413849	11.164539	7.7053084	0	0.43739632	5.7004399	134	1.6082845	1.6951281	-1.6951281	0.1760876	0.17225924	98.688652	33.813484	0	8.458519	0	21.408051	0	41.912434	56.243034	0	0	0	63.568645	0	0.73780137	0.49900553	0.19614333	0.26219863	0.50099444	0.066055305	239.11612	161.72411	63.568645	84.9767	162.36871	21.408051	1.699	-1.693	1.699	-1.693	0.17539729	0.17247489	0.73780137	0.49900553	0.19614333	0.26219863	0.50099444	0.066055305	239.11612	161.72411	63.568645	84.9767	162.36871	21.408051	0.17539729	0.17247489	18.781065	6.6222486	3.1283472	14.392493	5.0117931	2.3463292	3.0055084	49.459068	25.858932	8.683219	2	0	0	0	15	27.133842	0	0	0	207.32993	74.759895	0	3.6607001	0	20.518692	34.862103	50.935009	31.458588	5.2434282	0	88.215919	37.736813	102.73479	8.6213903	65.809937	0	55.345802	8.4290028	2.7567475	125.95274	13.433075	99.978043	89.190002	0.77449524	324.09283	425.24728	3.723	2.4052413	-189.50569	-1333.6271	-43.04221	-9.9383402	9.9383402	-1.86095	550.69403	206.46828	-2.2131648	170.68904	0.1317693	-9.911891	-0.59540015	163.39294	0.25518131	10.607418	172.90221	3.0638807	-190.01979	-1329.3079	-16.252769	-10.60241	10.60241	-1.64373	0.91166145	6273.4521	4.3643861	3.099591	-175.71375	-1305.2456	-60.882568	-10.13995	10.13995	-1.81328	559.10303	341.47507	217.62796	408.2515	150.85153	580.16614	368.44412	123.84712	211.72203	0.61075521	0.38924482	0.7301901	0.2698099	1.0376731	0.65899146	335.96078	1.0782958	0.10015388	3.9360595	1.4175327	1.2456486	305.4375
0	BrC(N(O)c1ccccc1)C1C(=O)C2(C)CCC1C2(C)C	121	9	0.44444445	0.80000001	5	2.9967604	8.5068817	849	40	6	43	63.73502	1.4822098	22	7	0.15555556	6	45	1	7	0.15555556	38	0	14.299652	11.033015	8.4363251	6.416502	1	352.272	21	1	17	0	0	0	1	2	0	0	23	15.413849	11.836499	9.8043661	7.4056487	0	0.48250595	5.523562	120	1.7774251	1.3816311	-1.3816311	0.17156714	0.22183681	70.680344	25.592316	11.648149	0	10.324173	0	0	41.912434	136.6326	0	0	0	13.566921	11.166143	0.8909651	0.63223487	0.076924697	0.1090349	0.36776516	0.032110207	286.46582	203.27809	24.733065	35.057236	118.24498	10.324173	1.382	-1.382	1.382	-1.382	0.17149059	0.22141823	0.8909651	0.63223487	0.076924697	0.1090349	0.36776516	0.032110207	286.46582	203.27809	24.733065	35.057236	118.24498	10.324173	0.17149059	0.22141823	15.879017	5.2739224	2.1421487	15.184793	5.0315952	2.0400722	3.6382728	50.343445	26.958553	8.6664991	2	0	0	1	16	13.566921	0	0	0	253.66995	15.158071	16.965525	4.2445998	5.7386465	5.6876111	53.317818	0	8.8215923	0	0	88.215919	37.736813	148.68889	8.73738	23.862217	0	40.164341	3.8514981	2.7567475	125.95274	5.6876111	145.93214	40.540001	0.82836825	321.52307	425.26013	3.2179999	3.5484293	-159.50117	-1182.4918	5.1580501	-8.6938801	8.6938801	0.19633999	100.69604	40.701969	-2.0802529	44.709877	0.03176583	-1.886808	0.1739254	6.967114	2.4218655	8.1113901	46.790131	2.815819	-159.64236	-1169.3119	20.518431	-8.8675203	8.8675203	0.066699997	0.92011029	3740.7561	3.258672	4.7845693	-149.82047	-1169.0122	-15.7796	-8.7160597	8.7160597	-0.37531999	517.05042	289.32001	227.73039	483.79468	33.25573	399.84024	314.72342	61.589611	85.116844	0.55955863	0.4404414	0.93568182	0.064318158	0.77331001	0.60869002	327.49957	1.1469988	0.14353576	3.286833	1.4444782	1.2452533	307.125
0	s1cccc1C(=O)c1[nH0]oc(c2ccc(OC)cc2)c1[S+2]([O-])([O-])c1ccccc1	121	12	0.5	1	6	3.34691	9.4646225	2085	48	22	44	75.763329	1.7218938	15	7	0.14893617	22	47	1	7	0.14893617	24	0	16.866148	11.928204	10.908419	5.9373927	0	425.48499	29	0	21	0	0	0	1	5	0	2	32	20.43251	14.104083	14.019205	8.5244045	0	0.38828552	6	156	1.5528762	2.6420414	-2.6420414	0.12763198	0.1764611	55.981392	68.173927	0	19.760618	8.458519	19.342672	4.1846013	53.204216	78.672577	14.230966	0	0	13.566921	40.422638	0.77134156	0.53217506	0.14358962	0.22865844	0.46782494	0.085068814	290.02368	200.09732	53.989559	85.975349	175.90172	31.985792	2.6429999	-2.642	2.6429999	-2.642	0.12750663	0.17638153	0.77134156	0.53217506	0.14358962	0.22865844	0.46782494	0.085068814	290.02368	200.09732	53.989559	85.975349	175.90172	31.985792	0.12750663	0.17638153	22.203125	9.6465025	4.6210938	17.301292	7.4454727	3.5416858	4.4419413	57.871895	29.944105	11.387933	4	0	0	0	18	56.468704	0	0	0	261.85938	46.994022	0	4.4755001	10.999887	73.455894	6.8792672	0	27.977365	48.219456	0	218.52544	0	36.521114	10.81363	81.768028	30.596485	3.1014678	9.3585768	8.6343956	209.89104	5.6876111	73.540825	86.470001	0.83345777	375.99905	510.50577	3.8840001	2.9069426	-220.59503	-1679.6644	10.90534	-9.3742599	9.3742599	-0.97359997	60.993427	17.737461	-6.4782791	35.093876	0.08617457	-12.910718	-1.2445068	3.999032	0.72758174	5.3213925	41.572155	4.0628114	-223.8347	-1660.3281	100.47001	-9.32481	9.32481	-1.4331599	1.7283885	7296.6025	4.1411238	3.1575873	-204.50305	-1635.6465	6.3695898	-9.4129105	9.4129105	-1.10044	648.18604	376.99612	271.18994	556.39807	91.787971	996.40076	716.48383	105.80619	279.91696	0.58161712	0.41838285	0.85839254	0.14160745	1.5372142	1.1053675	403.00864	1.168664	0.056593742	3.8089099	2.6200373	0.90611833	364.07812
0	FC(F)(F)C(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F	121	10	0.5	1	5	3.2118034	8.901207	1312	38	6	29	64.178223	2.2130423	5	7	0.24137931	6	29	3	7	0.24137931	20	0	11.012856	5.309401	5.6195869	2.6040592	0	361.15399	24	0	10	0	6	0	3	5	0	0	24	18.869879	6.0080719	10.746924	3.3770101	0	0.41381684	5.5849624	122	2.8928096	2.6676009	-2.6676009	0.15354685	0.11997859	12.254904	37.372517	6.6995511	8.6190128	12.949531	6.6995511	24.790556	12.254904	0	0	71.451813	0	81.429016	0.13689101	0.54122788	0.60173917	0.29697236	0.45877212	0.39826083	0.16179976	148.65269	165.27263	81.56591	126.00555	109.38562	44.439636	2.668	-2.6689999	2.668	-2.6689999	0.15367316	0.11989509	0.54122788	0.60173917	0.29697236	0.45877212	0.39826083	0.16179976	148.65269	165.27263	81.56591	126.00555	109.38562	44.439636	0.15367316	0.11989509	22.041666	8.1314831	6.046401	16.577517	6.0341339	4.4436283	4.1679568	31.585964	16.814035	6.1044402	1	0	0	1	14	13.566921	0	0	5.6825762	147.23291	100.91028	0	3.1823001	0	52.959801	23.862217	101.87002	4.4107962	0	0	52.929554	0	98.030922	6.3980498	38.033447	89.760681	121.79984	0	26.280993	52.929554	5.2587838	0	120.74	1.1623502	274.65823	310.71014	2.4465201	2.5018454	-280.89886	-1572.084	-303.56558	-10.70939	10.70939	-2.2032599	52.182129	11.945292	-18.03964	25.032158	0.000220731	-14.066815	2.1478529	3.6723232	3.3768091	9.3842812	43.0718	3.6609073	-279.72827	-1556.2454	-255.6356	-11.25593	11.25593	-2.29635	0.57658339	5271.1099	3.8203647	2.5641627	-253.89008	-1515.2792	-336.87357	-10.54893	10.54893	-2.24459	463.21704	125.41376	337.80328	277.83319	185.38385	334.60391	901.59698	212.38953	566.9931	0.27074513	0.7292549	0.59979051	0.40020946	0.72234797	1.9463812	268.186	1.5564886	0.04841277	3.2312057	1.521333	0.71095902	232.03125
0	O=[N+]([O-])c1ccc(NN=C(C)C=C(C)C=Cc2ccccc2)c([N+](=O)[O-])c1	121	16	0.5	1	8	3.7984159	9.1813831	2238	37	12	45	75.364113	1.6747582	18	9	0.19565217	12	46	5	12	0.26086956	29	0	14.825487	11.350853	8.0114756	6.1367512	0	366.37698	27	0	19	0	0	0	4	4	0	0	28	19.81119	13.242276	12.863081	8.5705166	0	0.39086518	5.8073549	130	1.6794826	2.0153594	-2.0153594	0.14726752	0.12817927	37.847221	73.929771	6.6995511	8.6190128	0	13.399102	0	66.422241	85.784325	0	3.8753545	9.4210396	67.862099	0	0.75744313	0.62420487	0.20671694	0.24255686	0.37579513	0.035839919	283.17749	233.36507	77.283134	90.682236	140.49466	13.399102	2.0150001	-2.0139999	2.0150001	-2.0139999	0.14739454	0.12810327	0.78264254	0.62420487	0.18151754	0.21735746	0.37579513	0.035839919	292.59851	233.36507	67.862099	81.2612	140.49466	13.399102	0.14739454	0.12810327	23.280613	11.869978	8.0995131	16.069223	8.0660925	5.4401374	4.8005872	53.050274	22.849726	10.052632	1	0	0	1	17	9.4210396	0	0	9.4210396	245.18349	94.660301	0	4.9505	0	34.816208	0	101.87002	3.185575	19.848583	0	176.43184	17.643185	74.922272	10.57155	14.171232	16.663008	101.87002	6.37115	26.158472	176.43184	20.399931	66.652031	116.03	0.77006245	373.85971	475.7757	5.0939999	8.0448122	-207.32228	-1461.8002	119.42743	-9.1306801	9.1306801	-1.5384099	86.810234	15.601731	-10.080985	53.316078	0.025103541	-9.9224367	1.8943481	5.4897852	2.515255	10.483189	63.397064	6.9010057	-207.75891	-1444.0511	148.55457	-9.4630499	9.4630499	-1.62274	1.1069003	8215.4619	4.7353482	7.9319696	-188.37714	-1432.5955	88.03112	-9.24401	9.24401	-1.57417	635.74286	337.1409	298.60193	486.40134	149.34149	679.33893	601.38428	38.53896	77.954613	0.53031015	0.46968982	0.76509136	0.23490866	1.068575	0.94595528	386.33002	1.0590843	0.058671091	4.2337499	2.0869293	1.0255038	345.9375
0	Nc1ccc(cc1)C=Cc1ccc(N)cc1	121	11	0.45454547	0.83333331	6	3.1719527	7.6433506	508	19	12	30	38.60078	1.2866926	14	4	0.12903225	12	31	1	5	0.16129032	18	0	8.9282036	7.7735028	5.1307683	4.5534182	0	210.28	16	0	14	0	0	0	2	0	0	0	17	11.380469	9.3804693	7.7371836	6.5824828	0	0.56510133	5.0874629	78	1.6148365	1.1491448	-1.1491448	0.10783738	0.26302573	13.399102	42.653858	34.476051	0	0	0	0	53.436695	73.529427	0	0	0	0	13.302238	0.94236398	0.60775542	0.057636008	0.057636008	0.39224458	0	217.49513	140.26836	13.302238	13.302238	90.529015	0	1.146	-1.15	1.146	-1.15	0.10820244	0.26260871	0.94236398	0.60775542	0.057636008	0.057636008	0.39224458	0	217.49513	140.26836	13.302238	13.302238	90.529015	0	0.10820244	0.26260871	12.456747	6.0743804	4.0767999	8.5233278	4.0398445	2.6537278	2.1520574	36.175102	13.984898	6.6549001	0	0	0	2	12	0	0	0	35.484978	162.50203	13.399102	0	3.0214	65.794373	0	0	0	6.37115	0	0	141.14548	35.286369	5.513495	7.0636802	0	0	0	6.37115	5.513495	206.93985	35.286369	0	52.040001	0.66514164	230.79738	316.14316	3.1659999	2.6054797	-104.0076	-600.93646	57.291531	-7.7378802	7.7378802	-0.24924999	66.466866	11.610139	-1.3424168	35.997482	0.000258146	-0.63657361	0.2569643	3.3635867	0.72489393	15.238434	37.339901	2.843014	-104.127	-597.77692	63.949001	-8.0090799	8.0090799	-0.48247999	0.0006316	3289.1016	3.9549379	2.3919942	-95.320892	-587.12891	57.449661	-7.9775701	7.9775701	-0.48179999	455.51941	266.68329	188.83612	432.50986	23.009548	305.61905	217.16153	77.847191	88.457535	0.5854488	0.4145512	0.94948721	0.050512768	0.67092437	0.47673386	254.12408	0.91457152	0.00000573	4.0873919	1.3783168	0.009786097	229.92188
0	S1c2[nH0][nH0]c([nH0]2NC1C=CC)c1c[nH0]ccc1	121	10	0.5	1	5	2.9923787	7.8601065	521	23	11	28	46.888802	1.6746	11	3	0.1	11	30	1	4	0.13333334	18	0	10.055051	6.5414519	6.1806202	2.7380338	0	245.31	17	0	11	0	0	0	5	0	0	1	19	11.664926	7.5520415	8.381341	3.7651849	0	0.56150466	5.2479277	90	1.6055034	1.2950087	-1.2950087	0.16080451	0.20274502	48.496529	34.979725	8.6190128	11.190562	13.166624	0	0	43.257484	44.270424	18.842079	0	3.8753545	5.6825762	0	0.90220964	0.49887139	0.041130543	0.097790338	0.50112861	0.056659795	209.65582	115.92792	9.5579309	22.724554	116.45245	13.166624	1.295	-1.296	1.295	-1.296	0.16061775	0.2029321	0.90220964	0.49887139	0.041130543	0.097790338	0.50112861	0.056659795	209.65582	115.92792	9.5579309	22.724554	116.45245	13.166624	0.16061775	0.2029321	12.055402	5.3254437	2.4197531	9.3042717	4.0379062	1.8088963	2.2099869	35.094723	18.265278	6.7510824	3	0	0	1	10	24.524654	0	0	9.4210396	163.88622	24.357187	0	1.6635	0	69.776344	2.3471277	0	0	0.69307917	0	110.51495	0	65.545555	6.7073698	0	51.888115	0.69307917	2.3471277	23.401724	105.00145	0	65.545555	55.630001	0.80028528	232.38037	306.5282	1.359	5.177125	-120.73785	-719.6571	174.42743	-8.6298103	8.6298103	-0.73952001	34.032372	9.533926	2.3655427	21.214375	0.012168697	-2.9933462	-0.91585261	3.3778782	0.16151302	0.80987525	18.848833	4.5394921	-122.46942	-721.37579	111.7659	-9.2155704	9.2155704	-0.82631999	0.36858201	2714.4412	3.3264623	5.421247	-106.95233	-694.51709	143.41951	-9.0867796	9.0867796	-0.99471003	463.07043	270.35745	192.71298	430.32526	32.745178	350.11288	249.75603	77.644455	100.35685	0.58383656	0.41616344	0.92928684	0.07071317	0.75606835	0.53934783	257.6142	1.0950575	0.039808016	3.4923012	1.529382	0.69678205	224.01562
0	Clc1ccc(N2C(=O)C3ON=C(C(=O)c4ccc5ccccc5c4)C3C2=O)cc1	121	15	0.46666667	0.875	8	3.5702612	9.4165792	2235	52	16	42	70.264122	1.6729553	13	3	0.065217391	17	46	4	3	0.065217391	25	0	15.666867	12.005553	9.3281326	6.8361101	0	404.80899	29	0	22	1	0	0	2	4	0	0	33	20.120592	14.129027	14.041714	9.4158163	0	0.39679351	6.044394	164	1.2645795	2.09337	-2.09337	0.12756312	0.13627288	10.993672	57.884182	6.6995511	4.9049287	21.408051	12.949531	0	65.691597	103.11137	10.885262	0	5.9023595	40.700764	0	0.76266992	0.66335565	0.13661346	0.23733005	0.33664435	0.1007166	260.17056	226.29135	46.603123	80.960701	114.83992	34.357582	2.092	-2.0899999	2.092	-2.0899999	0.12762906	0.13636364	0.76266992	0.66335565	0.13661346	0.23733005	0.33664435	0.1007166	260.17056	226.29135	46.603123	80.960701	114.83992	34.357582	0.12762906	0.13636364	20.877869	8.5014582	3.7548106	15.235014	6.1285424	2.6825051	3.2196012	54.976311	21.401691	10.738006	4	0	0	0	18	51.586025	0	0	0	225.28781	53.659042	0	3.6466	3.1243138	18.961926	65.411842	0	31.458588	19.399862	0	202.72156	0	41.905392	10.83615	82.805412	19.399862	7.53511	9.6542244	11.403283	194.07503	18.961926	39.148643	76.040001	0.82442057	341.13126	491.02243	3.9189999	3.8834298	-219.36403	-1557.0703	60.729851	-9.2143202	9.2143202	-1.16289	104.40129	36.833961	-5.0873065	51.732456	0.21111841	-2.750659	-0.38564619	6.7834592	0.63525903	9.2259455	56.819763	3.9662609	-218.9286	-1540.4912	15.69881	-9.0547504	9.0547504	-1.10789	0.44301617	9631.918	4.8778825	3.6064351	-200.23444	-1523.1525	24.511021	-9.1723804	9.1723804	-1.19978	619.45929	253.07843	366.38086	505.44131	114.01796	529.44006	765.73596	113.30241	236.2959	0.40854734	0.59145266	0.81593955	0.18406045	0.85468102	1.2361361	374.68018	1.1588734	0.075670443	4.5609431	1.5422405	1.2546362	349.3125
0	O=C(N1c2ccccc2CCC1CCc1ccc(N(C)C)cc1)c1ccccc1	121	14	0.5	1	7	3.5894353	9.4279404	2324	47	18	57	73.657364	1.2922344	28	8	0.13333334	18	60	1	8	0.13333334	41	0	17.214006	15.911331	10.360575	8.333004	0	384.52298	29	0	26	0	0	0	2	1	0	0	32	20.216969	18.062267	14.13103	11.065646	0	0.38828552	6	152	1.3732357	1.7444614	-1.7444614	0.14855206	0.17476834	78.469009	59.715405	0	0	0	12.949531	0	146.97423	98.03923	0	0	0	13.566921	0	0.93528062	0.6311236	0.033113122	0.064719364	0.3688764	0.031606246	383.19788	258.58038	13.566921	26.516451	151.13394	12.949531	1.743	-1.743	1.743	-1.743	0.14859438	0.17498566	0.93528062	0.6311236	0.033113122	0.064719364	0.3688764	0.031606246	383.19788	258.58038	13.566921	26.516451	151.13394	12.949531	0.14859438	0.17498566	22.203125	10.543388	5.4375181	16.555563	7.7731752	3.9754922	4.437562	67.432205	35.527798	11.936613	1	0	0	0	23	13.566921	0	0	0	349.8685	26.348633	0	5.34694	6.2486277	5.2587838	3.9819686	0	33.418941	103.53119	0	229.36139	37.736813	5.513495	12.08925	23.862217	0	6.2486277	13.538693	5.513495	304.83502	5.2587838	65.794373	23.549999	0.66602564	409.71432	577.33966	5.7579999	3.2450893	-192.84598	-1646.2263	55.211109	-7.9212499	7.9212499	-0.35846001	119.85898	15.68307	-0.64779371	73.504036	0.71844888	-0.55393571	2.4359193	8.7517815	3.7359791	18.765724	74.151825	3.442333	-193.18185	-1625.8879	85.944351	-8.2575703	8.2575703	-0.50524002	0.48525181	8075.7949	4.5828061	2.6222007	-179.06813	-1612.9608	34.467072	-8.2623796	8.2623796	-0.53015	691.0567	424.83484	266.22186	670.35968	20.696974	740.48712	464.02469	158.61298	276.46243	0.61476117	0.3852388	0.97005028	0.029949749	1.0715288	0.67147124	436.3291	0.94256663	0.083522417	4.381639	2.1017382	1.2663044	407.95312
0	O=C(OCC)c1[nH0][nH0](C=2N=NC(C)C=2)c(C)c1	121	10	0.5	1	5	3.0179071	7.8642936	534	22	5	30	51.047253	1.7015752	13	7	0.22580644	5	31	3	7	0.22580644	23	0	9.9671583	7.3618073	5.3267646	3.1118073	0	233.25099	17	0	11	0	0	0	4	2	0	0	18	12.413849	8.0080719	8.1133919	3.8281338	0	0.54234898	5.1699252	86	1.8954228	1.3588908	-1.3588908	0.2311002	0.22850992	45.088024	32.012836	6.6995511	17.890114	0	0	14.708499	80.752838	0	9.4210396	18.842079	0	13.566921	2.503756	0.87254244	0.51798785	0.066549197	0.12745757	0.48201215	0.060908373	210.70648	125.08664	16.070677	30.779177	116.39902	14.708499	1.357	-1.36	1.357	-1.36	0.23139277	0.22867647	0.87254244	0.51798785	0.066549197	0.12745757	0.48201215	0.060908373	210.70648	125.08664	16.070677	30.779177	116.39902	14.708499	0.23139277	0.22867647	13.432098	5.7600002	3.0625	9.5380573	3.9939804	2.083401	2.2408714	34.03231	20.385691	6.2343249	4	0	0	0	7	41.83004	0	0	0	148.60036	41.801922	0	2.18431	0	26.185041	10.999887	24.908228	29.375711	33.326015	0	37.614288	0	99.978043	6.0966501	34.862103	51.765594	3.9819686	5.513495	2.3279202	35.286369	28.671722	99.978043	68.839996	0.7712127	241.48566	302.44702	1.845	4.1604867	-132.96095	-776.06769	48.521141	-9.1823797	9.1823797	-0.11467	38.827206	25.928728	0.78598183	14.467476	0.008376638	-2.7258677	0.31775862	1.5705035	0.39148936	-3.4656367	13.681494	3.6242423	-133.41057	-773.88354	-9.7246799	-9.3198996	9.3198996	-0.18486001	0.15379132	2826.989	3.4738729	4.9796824	-119.41112	-753.73401	-2.01035	-9.1128597	9.1128597	-0.45853999	478.07669	324.16895	153.90775	436.84344	41.233246	455.13321	216.08647	170.2612	239.04674	0.67806894	0.32193109	0.91375184	0.086248182	0.95200878	0.45199123	266.86722	1.0437605	0.027432535	3.7381604	1.7757175	0.61914289	224.4375
0	P(CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	121	10	0.5	1	5	3.1657412	9.2752066	1732	40	24	49	58.916882	1.2023853	22	6	0.11538462	24	52	0	6	0.11538462	28	0	16.937393	14.254112	12.223383	7.6427345	1	384.39899	27	0	25	0	0	0	0	0	2	0	30	18.313345	17.158644	13.415816	11.265986	0	0.41024774	5.9068904	138	1.4990442	1.5621666	-1.5621666	0.095061988	0.044061083	8.5307722	85.307716	20.475479	0	0	0	0	0	271.75662	0	0	0	0	0	1	0.70390397	0	0	0.29609603	0	386.07059	271.75662	0	0	114.31397	0	1.5700001	-1.561	1.5700001	-1.561	0.09490446	0.044202436	1	0.70390397	0	0	0.29609603	0	386.07059	271.75662	0	0	114.31397	0	0.09490446	0.044202436	20.280001	10.683761	5.5384617	15.937399	8.3130827	4.2777925	4.9069967	65.929443	35.270554	12.471572	0	0	0	0	27	0	0	0	0	370.4111	0	0	5.2097001	1.4256408	0	0	13.210076	0	0	0	352.86368	0	47.297157	12.3011	0	0	0	0	1.4256408	352.86368	13.210076	47.297157	27.18	0.69146788	386.07059	555.91736	5.5219998	1.6379411	-162.83678	-1351.0812	151.85629	-8.2659798	8.2659798	0.20698	84.059044	5.198575	1.4451302	59.346737	0.022266779	-0.89555752	-1.2106422	7.9501982	0.24414694	12.75191	57.901608	1.7491134	-165.62701	-1341.4437	56.088089	-9.1114502	9.1114502	0.035069998	0.067520767	6064.5991	3.9720063	1.1596111	-153.52718	-1300.5095	123.79272	-8.6282701	8.6282701	0.04611	676.49951	384.0874	292.41211	676.49951	0	603.01721	456.45529	91.675285	146.5619	0.56775707	0.4322429	1	0	0.89137864	0.67473119	426.44492	0.95310462	0.38030508	3.3385797	2.1785884	2.0588646	403.3125
0	O=[N+]([O-])c1ccc(cc1)C=C(c1ccccc1C(=O)OC)C(=O)OC	121.2	12	0.5	1	6	3.3603561	9.0140467	1514	39	12	40	63.705341	1.5926335	15	9	0.21951219	12	41	4	10	0.24390244	25	0	13.592855	10.696153	7.1978159	4.9760675	0	341.319	25	0	18	0	0	0	1	6	0	0	26	18.396976	12.405413	11.972764	7.0993195	0	0.41335541	5.7004399	122	2.0334868	2.049387	-2.049387	0.14353837	0.15357937	76.713661	72.425903	0	0	0	36.11655	0	51.228157	36.764713	0	0	0	61.064888	5.0075121	0.69884318	0.45403937	0.19471924	0.30115682	0.54596061	0.10643759	237.13243	154.06526	66.072403	102.18895	185.25612	36.11655	2.0510001	-2.0480001	2.0510001	-2.0480001	0.14334472	0.15380859	0.69884318	0.45403937	0.19471924	0.30115682	0.54596061	0.10643759	237.13243	154.06526	66.072403	102.18895	185.25612	36.11655	0.14334472	0.15380859	21.301775	10.364081	5.7362962	14.84216	7.1029611	3.8827517	4.2169313	47.593895	23.402105	9.0673304	2	0	0	0	16	27.133842	0	0	0	226.45551	75.055107	0	3.095	0	22.576544	45.861992	50.935009	33.418941	70.767738	0	144.33105	17.643185	2.7567475	9.0764904	76.809822	0	50.935009	9.5567245	5.9423227	141.14548	33.134113	70.767738	98.419998	0.78990805	339.32138	432.09964	4.0710001	5.9103656	-201.03838	-1371.8601	-86.664169	-9.9636497	9.9636497	-1.32154	86.831161	11.970747	-1.4112651	50.149502	0.16194054	-6.0747623	1.7680043	4.6268024	1.0189872	18.154163	51.560768	6.0088401	-201.57161	-1357.9733	-76.287582	-9.8385096	9.8385096	-1.44239	1.2092801	5500.1558	4.0142765	6.0256515	-185.76503	-1347.0033	-98.598984	-10.04309	10.04309	-1.36905	572.06683	358.01035	214.05646	435.18231	136.88449	734.27924	438.38763	143.9539	295.89163	0.62581915	0.37418085	0.76071942	0.2392806	1.283555	0.76632243	353.92722	1.1022513	0.11383708	3.4686487	1.984439	1.1703135	309.65625
0	S=C1OC=2C=CC=CC=2=N1	121.5	5	0.40000001	0.66666669	3	2.1091723	6.3333778	108	11	0	14	25.651484	1.8322489	4	0	0	0	15	5	0	0	10	0	5.8896079	3.809401	3.2951846	1.8273503	0	150.181	10	0	7	0	0	0	1	1	0	1	11	6.9746914	4.5604777	4.8601732	2.6498299	0	0.76016748	4.4594316	52	2.0299704	0.66353613	-0.66353613	0.21250588	0.44059101	0	17.061544	54.768623	0	0	0	0	31.209358	24.509808	0	5.6825762	0	2.503756	0	0.98155415	0.47080845	0.018445823	0.018445823	0.52919155	0	133.2319	63.905499	2.503756	2.503756	71.83017	0	0.66399997	-0.662	0.66399997	-0.662	0.2123494	0.4410876	0.98155415	0.47080845	0.018445823	0.018445823	0.52919155	0	133.2319	63.905499	2.503756	2.503756	71.83017	0	0.2123494	0.4410876	6.6942148	2.5599999	1.2409972	4.9343057	1.81476	0.8518033	0.89545804	19.789171	8.7488279	4.0990858	2	0	0	0	4	37.067089	0	0	0	63.233978	32.587418	0	1.2463	0	4.3027287	10.999887	0	0	22.028957	0	70.572739	0	45.192028	4.2912002	10.999887	16.78553	0	5.2434282	0	70.572739	4.3027287	45.192028	53.68	0.8483811	135.73567	177.02068	2.2820001	4.9829121	-72.401466	-313.51331	73.474121	-9.1605597	8.8920603	-6.0008998	22.367916	6.9113197	-0.007444486	13.7261	0.0000308	-3.5482666	-0.25949377	1.4237432	0.015423866	0.56621546	13.733545	4.5377264	-74.024963	-315.93356	41.234741	-9.5948601	9.0527401	-5.9773898	0.12081726	784.16705	2.2850556	5.4012151	-66.337105	-302.7428	64.821564	-9.4187498	9.5270395	-6.4583998	309.67975	190.77715	118.90262	295.74588	13.933872	126.67603	78.713531	71.874535	47.962494	0.61604655	0.38395345	0.95500553	0.044994455	0.40905491	0.25417718	148.17886	1.0919772	0.000000172	1.9621576	1.3094816	0.000813963	137.53125
0	Clc1ccccc1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]	121.5	10	0.5	1	5	3.0512011	8.6629181	993	37	12	34	59.741188	1.7570938	12	7	0.2	12	35	2	7	0.2	21	0	12.58645	8.9641018	6.5666218	3.9820509	0	321.716	22	0	15	1	0	0	1	5	0	0	23	16.275656	10.284093	10.489601	5.6161566	0	0.4530769	5.523562	110	2.146265	1.8015665	-1.8015665	0.1579182	0.19167519	64.458755	59.732414	19.125578	0	8.458519	6.6995511	0	36.764713	54.091755	0	0	0	47.497971	5.0075121	0.77582735	0.47496516	0.17395324	0.22417267	0.52503484	0.050219432	234.17322	143.36195	52.505482	67.663551	158.47482	15.158071	1.804	-1.801	1.804	-1.801	0.15798226	0.19156024	0.77582735	0.47496516	0.17395324	0.22417267	0.52503484	0.050219432	234.17322	143.36195	52.505482	67.663551	158.47482	15.158071	0.15798226	0.19156024	18.340265	8.203125	4.1103301	14.197842	6.2671361	3.1103261	4.0445366	41.691517	19.584484	8.1266956	1	0	0	0	13	13.566921	0	0	0	208.71463	71.013672	0	3.5227001	21.999775	12.773228	0	50.935009	30.233366	70.767738	0	109.35971	0	52.392246	8.1424904	30.947832	21.999775	50.935009	16.858006	6.2573543	105.85911	5.6876111	109.91638	81.349998	0.84775674	301.83676	379.49094	3.67974	8.8788233	-184.8784	-1177.207	-45.469521	-9.7456503	9.7456503	-1.0608701	88.67923	16.867691	-2.8669226	43.706482	0.18486552	-7.9800291	1.8584329	3.3591847	0.45712718	22.702572	46.573406	8.7813911	-184.50003	-1165.7578	-44.57645	-9.6941299	9.6941299	-1.22567	1.7160969	3762.1462	3.4196489	8.518055	-169.33105	-1151.4788	-62.035709	-9.7376404	9.7376404	-1.12134	521.70477	289.81699	231.88779	414.29779	107.407	522.82983	417.62991	57.929203	105.19994	0.55551916	0.44448087	0.79412305	0.20587698	1.0021565	0.80051005	313.54031	1.1714071	0.15073676	2.9860079	1.9133703	1.1593126	274.64062
0	Clc1[nH0]c(c[nH0]c1)C(=O)Nc1c(C)cccc1C	121.5	9	0.44444445	0.80000001	5	3.0050673	8.0429859	620	26	12	30	51.326565	1.7108855	12	5	0.16129032	12	31	1	5	0.16129032	18	0	10.82332	7.8867512	5.8060493	3.5713673	0	261.71201	18	0	13	1	0	0	3	1	0	0	19	13.120955	8.9996357	8.575387	4.7876935	0	0.52150291	5.2479277	90	1.8794566	1.4356562	-1.4356562	0.19238532	0.2231628	32.291866	54.81876	15.710309	8.6190128	0	12.949531	0	41.912434	66.346657	0	0	5.6825762	19.249496	0.13689101	0.85247999	0.51734179	0.097273022	0.14752002	0.48265821	0.050246991	219.69905	133.32806	25.068964	38.018494	124.38948	12.949531	1.436	-1.436	1.436	-1.436	0.19220056	0.22284123	0.85247999	0.51734179	0.097273022	0.14752002	0.48265821	0.050246991	219.69905	133.32806	25.068964	38.018494	124.38948	12.949531	0.19220056	0.22284123	14.409972	6.43787	3.75	11.014063	4.836338	2.7811942	2.9593184	37.163517	17.796484	7.1963205	3	0	0	1	10	24.932074	0	0	5.6825762	180.84042	35.35939	0	3.02544	0	56.840595	0	0	32.990112	0	0	90.430046	0	108.55742	7.1251202	23.862217	33.57106	0	9.1278973	23.839277	87.358269	5.2587838	105.80067	54.880001	0.78733557	257.71753	332.4021	2.13853	2.4738889	-136.31863	-810.35931	30.103491	-8.9945002	8.9945002	-1.11655	64.019569	12.649776	1.3653486	45.206421	0.00060493	-2.2750001	1.4758919	4.9217496	1.9698849	-0.23487209	43.841072	2.2911823	-135.69749	-807.48303	18.982571	-9.2732201	9.2732201	-1.2392401	0.27969548	3073.9436	3.4271739	2.6135406	-122.36144	-789.73657	13.18811	-9.11761	9.11761	-1.11935	459.79514	265.43469	194.36046	411.92041	47.874741	381.16422	279.10162	71.074226	102.06259	0.57728904	0.42271098	0.89587814	0.10412189	0.828987	0.60701299	268.00446	1.0732775	0.011723356	3.0478597	1.9019289	0.33000535	243.84375
0	Brc1oc(cc1)C=C1N=C(OC1=O)c1ccccc1	121.5	11	0.45454547	0.83333331	6	3.1962793	8.1763697	747	24	11	27	46.324104	1.7157077	8	2	0.068965517	11	29	3	3	0.10344828	15	0	11.254722	7.6188021	6.3485322	3.8987174	0	318.12601	19	1	14	0	0	0	1	3	0	0	21	13.242276	9.1209555	9.2203465	5.6161566	0	0.51875818	5.3923173	100	1.5065122	1.4934024	-1.4934024	0.21341407	0.30050156	14.463444	34.123089	15.158071	21.451719	0	0	14.708499	68.134659	61.274521	0	0	5.6825762	16.070677	2.503756	0.84633297	0.60600853	0.095661603	0.15366705	0.3939915	0.058005445	214.6055	153.66618	24.25701	38.965508	99.904823	14.708499	1.495	-1.494	1.495	-1.494	0.21337792	0.30053547	0.84633297	0.60600853	0.095661603	0.15366705	0.3939915	0.058005445	214.6055	153.66618	24.25701	38.965508	99.904823	14.708499	0.21337792	0.30053547	13.959184	6.1854935	3.3659606	10.706388	4.66851	2.5086915	2.6306777	36.530342	16.145657	7.4168205	2	0	0	0	10	19.249496	0	0	0	172.30135	56.325802	0	3.4598999	0	12.560065	34.862103	0	8.6343956	29.049623	0	128.82065	17.643185	45.954094	7.4180002	44.36945	16.78553	0	11.391144	5.3183503	123.50229	30.203249	45.954094	51.799999	0.93636101	253.571	339.74716	3.671	1.5542091	-148.31149	-812.70581	25.09248	-8.9117699	8.9117699	-1.61562	42.982002	22.116619	-2.4469306	19.599825	0.001292382	-2.4050934	-1.5306917	2.420372	2.378298	0.37458572	22.046755	1.5108424	-148.37177	-811.28711	-18.52199	-8.8803701	8.8803701	-1.52669	0.21627931	6419.5522	4.492135	1.2895344	-137.70486	-797.1507	1.2851599	-8.9563303	8.9563303	-1.57526	501.18979	227.29832	273.89148	428.14975	73.040047	339.811	409.19385	46.593147	69.382866	0.45351747	0.54648256	0.8542667	0.1457333	0.67800862	0.81644493	274.98785	1.2505413	0.0000351	4.0406795	1.3599356	0.023923004	254.39062
0	Sc1[nH0][nH0][nH0][nH0]1C	121.5	3	0.33333334	0.5	2	1.5451531	5.2775674	40	5	5	11	20.053747	1.823068	4	2	0.18181819	5	11	0	2	0.18181819	6	0	4.6304951	1.5	2.1652477	0	1	116.148	7	0	2	0	0	0	4	0	0	1	7	5.276021	1.5773503	3.3045304	0	0	0.86312056	3.8073549	32	2.4003551	0.4929778	-0.4929778	0.4180041	0.45340016	36.034847	0	7.7810974	0	13.166624	0	0	26.319006	0	35.784027	0	0	0	0	0.88943565	0.5214991	0	0.11056437	0.4785009	0.11056437	105.91898	62.103035	0	13.166624	56.982571	13.166624	0.49200001	-0.493	0.49200001	-0.493	0.41869918	0.45436105	0.88943565	0.5214991	0	0.11056437	0.4785009	0.11056437	105.91898	62.103035	0	13.166624	56.982571	13.166624	0.41869918	0.45436105	5.1428571	1.8518518	0.95999998	4.4203286	1.5451581	0.77475607	0.97572953	13.487172	8.6328278	2.7460325	3	0	0	0	2	35.740047	0	0	0	65.283974	13.166624	0	-0.37	0	51.52055	0	0	0	46.80019	0	0	0	32.897186	2.6331999	0	51.52055	0.69307917	0	0	0	0	79.004295	82.400002	0.96867788	119.0856	119.90363	-0.48500001	4.8696003	-57.67025	-216.77898	115.47427	-9.5089197	9.5089197	-0.49224001	4.6920443	2.7528841	-0.67901957	2.0562456	0	-2.4405985	-0.23069249	0.11362211	0.009955279	-0.0000149	2.7352653	4.4776635	-59.36932	-219.02841	49.553558	-10.19498	10.19498	-0.32796001	0.46369711	368.10687	1.7802504	4.6493874	-49.053028	-202.65143	87.796509	-9.8012199	9.8012199	-1.02435	258.67767	123.85461	134.82306	244.9026	13.775059	60.936466	66.467773	10.968458	5.5313044	0.47879899	0.52120101	0.9467482	0.053251829	0.2355691	0.25695211	122.99544	1.2290794	0.057366215	1.6040435	1.2511303	0.38418838	94.5
0	OC1CCC2(C)C(CCC3C4CCC(O)(C#Cc5ccccc5)C4(C)CCC32)C1	121.5	15	0.46666667	0.875	8	3.5376384	9.4097576	2168	59	6	65	74.954643	1.1531484	36	6	0.086956523	6	69	0	7	0.10144927	62	1	18.031891	17.137465	11.843579	11.361773	0	392.58298	29	0	27	0	0	0	0	2	0	0	33	20.277811	18.277811	13.856739	12.779388	0	0.39679351	6.044394	170	1.3129534	1.7811087	-1.7811087	0.11869413	0.21996222	121.63935	30.497244	0	0	20.648346	0	0	102.82162	105.87705	0	0	0	0	15.535081	0.90886217	0.56479394	0.039129343	0.091137834	0.43520606	0.052008495	360.83527	224.23376	15.535081	36.183426	172.78494	20.648346	1.784	-1.7819999	1.784	-1.7819999	0.11827354	0.21997756	0.90886217	0.56479394	0.039129343	0.091137834	0.43520606	0.052008495	360.83527	224.23376	15.535081	36.183426	172.78494	20.648346	0.11827354	0.21997756	20.877869	7.5488167	3.2770083	18.294708	6.5821795	2.8469903	4.1523814	73.128548	39.355453	11.65504	2	0	0	2	27	0	0	0	0	331.25403	0	27.133842	5.1728082	50.770454	0	6.4686494	34.061146	20.82876	0	0	88.215919	169.81564	66.652031	11.60036	0	50.770454	17.643185	43.71537	0	258.03159	0	66.652031	40.459999	0.66366333	397.01871	591.53937	6.8340001	1.3222984	-199.22276	-1829.1803	-71.944748	-9.1458702	9.1458702	-0.01223	99.987473	14.435399	-0.2995148	55.07711	0.0000073	-4.7580333	0.43205646	10.704316	0.10639004	19.338583	55.376625	1.0601604	-199.70668	-1807.5328	-20.674391	-9.0056	9.0056	-0.1114	0.25787005	8633.8271	4.6896014	1.3081824	-188.27237	-1807.2476	-59.088371	-9.2672796	9.2672796	-0.08681	669.87933	466.04156	203.83775	592.3045	77.574776	831.41815	363.23886	262.2038	468.17926	0.69570976	0.30429026	0.88419586	0.11580411	1.2411462	0.54224527	437.91382	0.93243194	0.092214949	4.1748834	1.909867	1.2677833	421.03125
0	O=C(C)CCc1ccc(cc1)CCC(NC(=O)c1ccccc1)C	121.5	16	0.5	1	8	3.7822459	8.817543	1704	30	12	49	64.785713	1.3221574	25	11	0.22	12	50	2	11	0.22	36	0	14.418427	13.10193	8.4752331	7.5283093	1	323.436	24	0	21	0	0	0	1	2	0	0	25	17.363596	14.656489	11.541714	9.5705166	0	0.42571631	5.643856	114	1.5647197	1.6513996	-1.6513996	0.15274382	0.2116583	73.771217	42.653858	8.458519	8.6190128	0	12.949531	0	92.526184	85.784325	0	0	0	27.133842	0.13689101	0.88574874	0.58398223	0.077466324	0.11425128	0.41601777	0.036784951	311.81311	205.58124	27.270733	40.220264	146.45215	12.949531	1.654	-1.651	1.654	-1.651	0.15235792	0.21199273	0.88574874	0.58398223	0.077466324	0.11425128	0.41601777	0.036784951	311.81311	205.58124	27.270733	40.220264	146.45215	12.949531	0.15235792	0.21199273	20.313601	10.871094	7.8425927	15.176374	8.0108957	5.7221498	5.0656819	56.333824	29.906176	9.9264221	2	0	0	1	19	27.133842	0	0	5.6825762	277.6525	21.408051	0	3.95924	18.01075	10.946395	27.844185	0	33.418941	37.736813	0	158.78867	37.736813	66.652031	9.7135201	47.724434	0	18.01075	13.538693	0	234.26228	10.946395	66.652031	46.169998	0.67054045	352.03339	482.3512	4.0139999	1.1275665	-168.30161	-1189.6139	-53.518299	-9.2719698	9.2719698	-0.13831	50.690865	5.3095732	-2.198107	43.268478	0.070916794	-2.2703245	0.54425645	4.4741988	1.5359793	-2.9765594	45.466587	1.3054696	-168.69679	-1181.9537	-37.121429	-9.3281002	9.3281002	-0.28740001	0.1679759	8901.708	5.246172	1.1455418	-157.132	-1170.2184	-40.340012	-9.4067698	9.4067698	-0.26978999	655.63904	398.52814	257.1109	596.50293	59.136116	659.16553	424.49008	141.41725	234.67546	0.60784686	0.39215311	0.90980387	0.090196148	1.0053787	0.64744478	391.55862	0.93381619	0.03716119	5.0218101	1.7538333	0.96806622	346.35938
0	[nH0]1c2ccccc2[nH0]c(c2ccc3ccccc3c2)c1c1ccccc1	121.5	11	0.45454547	0.83333331	6	3.2496188	9.1376305	1565	44	26	42	50.438232	1.2009103	16	2	0.043478262	28	46	0	2	0.043478262	18	0	14.132031	13.237604	8.6978455	7.8034182	0	332.40601	26	0	24	0	0	0	2	0	0	0	30	17.346724	15.93251	12.882143	11.249149	0	0.43230852	5.9068904	144	1.3300648	1.3782513	-1.3782513	0.070807114	0.17631815	4.4170794	95.04438	0	0	0	0	0	41.181789	159.31375	0	0	11.365152	0	0	0.96349394	0.68051916	0.036506083	0.036506083	0.31948084	0	299.957	211.86069	11.365152	11.365152	99.461456	0	1.378	-1.377	1.378	-1.377	0.071117565	0.17647059	0.96349394	0.68051916	0.036506083	0.036506083	0.31948084	0	299.957	211.86069	11.365152	11.365152	99.461456	0	0.071117565	0.17647059	18.055555	8.1632652	3.8058028	11.619911	5.1516695	2.3682165	2.3023825	55.108688	20.131311	10.585391	2	0	0	0	20	11.365152	0	0	0	261.77008	26.798204	0	6.1170001	0	33.57106	0	0	0	0	0	303.6098	0	0	10.7916	0	33.57106	0	0	21.318848	282.29095	0	0	25.780001	0.68579596	311.32214	484.70102	6.3825302	0.39031398	-160.63176	-1227.1826	144.59071	-8.7129297	8.7129297	-0.77987999	94.428688	4.6067944	3.0317411	70.695824	0.009647579	-1.7064145	0.19166537	8.4043999	0.30835593	10.52036	67.664078	0.49664274	-160.71516	-1221.5232	121.22169	-8.6061096	8.6061096	-0.79891002	0.0068763	5068.6011	3.9048975	0.19220042	-147.96553	-1203.141	127.80645	-8.8289404	8.8289404	-0.98509002	590.83746	327.82257	263.01486	579.3576	11.479876	451.7395	362.17148	64.807701	89.568031	0.55484396	0.44515607	0.98057014	0.019429836	0.76457494	0.61297989	354.51123	0.9703514	0.082254492	3.4346015	2.5299795	0.98504519	342.5625
0	Clc1ccc(cc1)C=C1SC(=S)N(CN2CCCCC2)C1=O	121.5	13	0.46153846	0.85714287	7	3.3979607	8.6022778	1137	31	6	39	68.643822	1.7600979	17	3	0.073170729	6	41	3	4	0.097560972	32	0	14.51545	9.6293917	8.9690304	4.6487174	0	352.91	22	0	16	1	0	0	2	1	0	2	24	15.526733	10.664926	10.63103	5.7828231	0	0.46637034	5.5849624	114	1.4983172	1.3945516	-1.3945516	0.19094227	0.2142759	84.20993	51.725639	31.384512	0	0	12.949531	0	56.375877	82.553688	0	0	0	13.566921	0	0.92031503	0.4582693	0.040770143	0.079684958	0.5417307	0.038914815	306.24963	152.49649	13.566921	26.516451	180.26961	12.949531	1.3940001	-1.396	1.3940001	-1.396	0.19081779	0.21418338	0.92031503	0.4582693	0.040770143	0.079684958	0.5417307	0.038914815	306.24963	152.49649	13.566921	26.516451	180.26961	12.949531	0.19081779	0.21418338	16.84375	7.7134986	4.3083901	16.457809	7.5281291	4.201365	5.63166	50.477482	27.34252	9.5771866	3	0	0	0	16	44.951431	0	0	0	252.11295	23.601206	0	3.5548999	0	11.507411	23.862217	54.889908	3.185575	1.5507339	0	74.073341	74.248398	116.56021	9.7096996	23.862217	6.2486277	0	4.7363091	3.5006065	127.17796	77.791878	116.56021	55.639999	0.82197344	332.76608	429.34479	4.119	1.4900507	-163.8286	-1136.9548	40.504711	-8.8777905	8.8777905	-1.26618	44.955257	11.63174	-0.34653625	35.820602	0.010064164	0.031391345	0.33174258	3.0268414	0.36518443	-5.8657336	36.167137	1.4387873	-166.25365	-1130.636	23.593889	-9.3589201	9.3589201	-1.14386	0.54077804	5797.082	4.0529642	3.2296007	-150.17996	-1107.8674	39.891209	-9.0993004	9.0993004	-1.724	574.7384	359.37286	206.30984	560.43738	14.301016	500.96579	288.00854	153.06303	212.95724	0.6252808	0.35896304	0.97511733	0.024882652	0.8716414	0.5011124	349.92624	1.1094528	0.12071083	3.4970777	1.7387511	1.215006	318.09375
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N1=NC(C(C)=C1C)C(C)C	121.5	6	0.5	1	3	2.5150535	8.1937714	520	37	6	42	77.913239	1.8550771	16	9	0.21428572	6	42	5	9	0.21428572	31	0	14.364822	9.2320509	7.2351623	4.5980763	1	366.31	26	0	14	0	0	0	5	7	0	0	26	20.179279	10.033015	11.96701	5.6090608	0	0.39124358	5.7004399	126	0.0000000135	2.4063144	-2.4063144	0.13036095	0.14520009	55.45002	60.732323	0	0	18.782692	6.6995511	13.399102	37.495354	37.495354	0	18.842079	0	101.79314	7.7675405	0.5858863	0.56741363	0.30564514	0.41411373	0.43258637	0.1084686	210.01514	203.39348	109.56068	148.44203	155.06369	38.881344	2.4400001	-2.4389999	2.4400001	-2.4389999	0.12868853	0.14309143	0.5858863	0.57357484	0.30564514	0.41411373	0.42642516	0.1084686	210.01514	205.60202	109.56068	148.44203	152.85515	38.881344	0.12868853	0.14309143	24.038462	10.518627	6.542222	17.529621	7.5659542	4.6596885	5.101089	46.422688	22.579311	8.5896435	3	0	0	1	11	18.842079	0	0	0	165.75197	143.74942	13.566921	3.1840899	25.385227	26.770344	0	157.21582	4.4107962	33.326015	0	35.286369	0	146.81773	9.2369003	21.256849	58.711243	161.62662	5.2434282	8.2702427	35.286369	5.513495	133.30406	182.41	0.87284708	358.45715	419.67261	3.474	4.780241	-228.875	-1675.9236	68.657379	-10.2318	9.7177696	-6.1041799	88.03772	40.821423	-19.5116	14.897222	0.07676179	-8.1076221	-6.0581236	32.497948	38.85482	5.8024893	34.408821	5.7710218	-229.59988	-1625.9258	74.920097	-10.35301	10.64717	-6.6356502	0.71368241	4059.9521	3.3291707	5.1235933	-206.50217	-1637.3176	6.11448	-10.56971	9.88132	-6.33178	523.02435	233.66452	289.35983	292.3403	230.68407	562.66418	695.62103	55.695305	132.95686	0.44675648	0.55324352	0.55894202	0.44105798	1.0757896	1.3299974	372.80624	1.1861891	0.30766052	2.5436904	2.0427468	1.4109128	308.8125
0	Cl.Oc1ccc(cc1)CCNCc1ccc2OCOc2c1	122	13	1	0	0	3.4973211	8.2796516	995	25	12	39	62.31715	1.5978756	18	6	0.15000001	12	40	0	6	0.15000001	28	0	12.358334	9.3698788	6.6828198	4.7665076	0	307.77698	21	0	16	1	0	0	1	3	0	0	22	13.786246	10.664926	9.8096628	6.4158163	0	0.46827638	5.4594316	102	0.0000000751	1.8227884	-1.8227884	0.11922025	0.19740765	51.976967	46.846992	33.509415	21.201273	10.324173	0	0	62.138008	36.764713	36.07946	0	0	0	12.911943	0.92546624	0.47439528	0.04141723	0.074533753	0.52560472	0.033116519	288.51682	147.89412	12.911943	23.236116	163.85883	10.324173	1.821	-1.824	1.821	-1.824	0.11916529	0.19736843	0.92546624	0.47439528	0.04141723	0.074533753	0.52560472	0.033116519	288.51682	147.89412	12.911943	23.236116	163.85883	10.324173	0.11916529	0.19736843	17.355371	8.5850182	5	14.677504	7.1957722	4.1622095	5.0293322	45.848274	24.589725	8.5277376	2	0	0	2	14	0	0	0	0	240.96118	30.38307	19.249496	3.52157	65.395752	0	0	41.423691	6.37115	18.868406	0	123.50229	0	86.671356	8.3252497	0	47.385002	18.01075	22.101435	0	160.81027	41.423691	52.501492	50.720001	0.76467174	311.75293	402.49557	4.0539999	2.3764002	-166.43246	-996.62384	-87.655319	-8.9627104	8.9627104	0.089390002	44.695847	6.3117251	-0.22731531	34.881657	0.004727349	-1.8677207	0.16403662	6.3004966	3.019145	-2.966794	35.108971	1.974996	-166.02667	-988.42285	-90.498871	-8.9227505	8.9227505	-0.14146	0.35800174	9176.7295	5.4604182	2.2755919	-153.19438	-977.21265	-87.219292	-9.0191298	9.0191298	0.030689999	598.39709	339.52036	254.77592	525.16986	73.227257	618.26654	464.7113	84.744415	153.55525	0.56738299	0.42576396	0.87762767	0.12237234	1.0332044	0.77659345	346.28522	1.0527352	0.033370137	4.773612	1.2709754	0.87201929	292.35938
0	O=C(O)COCCNC(=O)C12CC3CC(CC(C3)C2)C1	122	11	0.45454547	0.83333331	6	3.3133917	8.297286	894	29	0	43	62.684101	1.4577698	23	8	0.17777778	0	45	2	8	0.17777778	43	0	11.76797	9.5960121	7.651207	5.838448	0	281.35199	20	0	15	0	0	0	1	4	0	0	22	14.164926	9.7507124	9.5721169	5.931818	0	0.49991596	5.4594316	108	1.4615471	1.9547424	-1.9547424	0.14607999	0.18829064	77.173119	40.54361	14.951293	8.6190128	23.273705	14.708499	0	52.207878	0	0	0	0	27.133842	10.408187	0.71926075	0.33361903	0.13955152	0.28073925	0.66638094	0.14118773	193.4949	89.749908	37.54203	75.524231	179.26923	37.982204	1.956	-1.956	1.956	-1.956	0.14621677	0.18813907	0.71926075	0.33361903	0.13955152	0.28073925	0.66638094	0.14118773	193.4949	89.749908	37.54203	75.524231	179.26923	37.982204	0.14621677	0.18813907	14.917356	6.0117188	3.2766211	13.57038	5.4402189	2.9537561	3.6912918	46.044239	29.635761	7.4070978	4	0	0	3	13	16.070677	0	0	5.6825762	165.89304	27.65803	27.133842	1.4202	18.01075	13.004248	58.724319	85.677322	13.232388	0	0	0	113.21043	0	7.2069502	58.724319	0	56.628365	0	0	113.21043	73.296341	0	75.629997	0.74733472	269.01913	376.47388	1.085	2.3649974	-161.67136	-1114.2506	-201.26347	-10.19017	10.19017	0.87765998	53.917286	12.856003	-2.5877023	33.308384	0.049716827	-4.662106	0.18248945	5.5746493	3.4511998	1.9460437	35.896084	2.5805118	-162.22314	-1104.3566	-166.43822	-10.50734	10.50734	0.82027	0.37376466	4260.5894	3.8914356	2.375664	-150.50479	-1098.1489	-190.52396	-9.7277899	9.7277899	0.88764	509.30551	378.11719	131.18832	368.93573	140.36977	739.59723	256.60437	246.92886	482.99283	0.74241722	0.25758278	0.72438985	0.27561015	1.4521681	0.50383192	297.16849	1.032366	0.10869247	3.3702221	1.4486175	1.1111131	272.53125
0	O=C(C)C1=Cc2ccccc2C1	122	6	0.33333334	0.5	4	2.4308066	6.8576727	188	15	6	22	26.834467	1.2197485	10	2	0.086956523	6	23	2	2	0.086956523	15	0	7.0021062	6.5938582	4.0659313	3.8618073	1	158.2	12	0	11	0	0	0	0	1	0	0	13	8.552042	7.5520415	5.7708569	5.1935067	0	0.68129086	4.7004399	62	1.9668652	0.63394517	-0.63394517	0.24688192	0.46167904	30.028244	21.326929	0	8.458519	0	0	0	37.628201	49.019615	0	0	0	13.566921	0	0.91522181	0.62623084	0.08477819	0.08477819	0.37376916	0	146.4615	100.21474	13.566921	13.566921	59.813694	0	0.634	-0.634	0.634	-0.634	0.24763407	0.46214512	0.91522181	0.61242992	0.08477819	0.08477819	0.38757008	0	146.4615	98.006195	13.566921	13.566921	62.022232	0	0.24763407	0.46214512	8.5917158	3.3950617	1.7013233	5.8860607	2.23598	1.0859476	1.0967596	26.829929	11.89007	4.8903327	1	0	0	0	10	13.566921	0	0	0	130.88504	8.458519	0	2.21507	0	5.6876111	23.862217	0	6.37115	22.05398	0	70.572739	17.643185	33.326015	4.8804002	23.862217	0	0	9.5567245	0	89.441139	23.330795	33.326015	17.07	0.68073201	160.02843	232.39688	2.227	3.181283	-80.890625	-413.29431	7.8607798	-9.1455898	9.1455898	-0.66531003	31.931171	16.404631	-0.73044956	16.165985	0.000197692	-2.1346242	-0.59945661	1.6001389	0.015525995	-1.6403244	16.896435	2.919246	-81.053413	-411.28506	-0.29513001	-9.0840998	9.0840998	-0.72437	0.54938495	1095.8094	2.6318691	2.989857	-75.903503	-404.8909	-1.98675	-9.2490702	9.2490702	-0.73317999	360.06885	196.46909	158.41197	328.90378	31.165052	124.5614	100.43319	38.057117	24.128212	0.54564309	0.43994913	0.91344696	0.086553037	0.34593773	0.27892774	187.39499	0.92819947	0.02078506	2.6619482	1.3783343	0.38377374	170.4375
0	O=C1C=CC2=CC(=O)C=CC(=C1)C2	122	7	0.42857143	0.75	4	2.4016352	7.1195707	223	22	0	21	28.184917	1.342139	8	0	0	0	22	6	0	0	16	0	6.9877048	6.1712084	4.091423	3.6831746	1	172.183	13	0	11	0	0	0	0	2	0	0	14	9.2591486	7.2591486	6.2371836	5.0824828	0	0.64772749	4.8073549	66	2.0315166	0.81794953	-0.81794953	0.21915235	0.35197487	8.5307722	25.592316	0	16.917038	0	0	0	62.138008	24.509808	0	0	0	27.133842	0	0.83537465	0.6903314	0.16462533	0.16462533	0.30966857	0	137.68794	113.78165	27.133842	27.133842	51.040127	0	0.81800002	-0.81800002	0.81800002	-0.81800002	0.21882641	0.35207823	0.83537465	0.6903314	0.16462533	0.16462533	0.30966857	0	137.68794	113.78165	27.133842	27.133842	51.040127	0	0.21882641	0.35207823	9.5510206	4.0221605	2.4793389	6.220736	2.5142257	1.495984	1.2031026	26.298344	10.661656	4.9388728	2	0	0	0	9	27.133842	0	0	0	115.07654	16.917038	0	1.5071	0	11.375222	47.724434	0	0	6.37115	0	105.85911	18.868406	0	4.9077001	47.724434	0	0	6.37115	0	124.72751	11.375222	0	34.139999	0.7371614	164.82178	233.5757	1.196	0.37905276	-93.506752	-478.29669	17.89628	-10.02152	10.02152	-1.30944	70.645287	18.555847	-1.1893712	25.591944	1.2293178	-7.983932	1.6538502	1.2264527	0.14461029	22.387878	26.781315	0.69952911	-93.698914	-476.15738	11.40174	-9.9687901	9.9687901	-1.13016	0.020426806	1050.9932	2.4706135	0.71920651	-87.209473	-468.74878	10.40014	-10.08334	10.08334	-1.21521	344.34128	167.6953	176.64597	271.50757	72.833702	137.17476	144.4964	8.9506636	7.3216429	0.48700321	0.51299679	0.78848398	0.21151604	0.39836863	0.41963136	180.4624	1.0519007	0.15458331	1.9810884	1.4861076	0.77890617	163.6875
0	Clc1ccc(cc1)C=CC(=O)c1ccc(C)cc1	122	12	0.5	1	6	3.2977488	7.9950981	702	23	12	31	41.474369	1.3378829	13	4	0.125	12	32	2	5	0.15625	18	0	10.815644	9.2735023	6.0744886	5.3034182	1	256.73199	18	0	16	1	0	0	0	1	0	0	19	12.957819	10.957819	8.6478672	7.4931664	0	0.52150291	5.2479277	88	1.645624	0.9603225	-0.9603225	0.19376618	0.29915035	19.524445	42.653858	0	8.458519	0	0	0	57.720928	117.57481	0	0	0	13.566921	0	0.94771892	0.7277959	0.052281108	0.052281108	0.2722041	0	245.93257	188.86267	13.566921	13.566921	70.636826	0	0.95899999	-0.96100003	0.95899999	-0.96100003	0.19395204	0.29864725	0.94771892	0.7277959	0.052281108	0.052281108	0.2722041	0	245.93257	188.86267	13.566921	13.566921	70.636826	0	0.19395204	0.29864725	14.409972	6.9632001	4.5659928	10.642727	5.0428681	3.2589269	2.9816594	39.81031	15.589691	7.6216526	1	0	0	0	16	13.566921	0	0	0	228.2207	8.458519	0	4.5708199	0	5.6876111	0	0	33.418941	0	0	162.28926	17.643185	72.474655	7.6335502	23.862217	0	0	9.5567245	3.5006065	158.78867	23.330795	72.474655	17.07	0.72771162	259.49948	352.79358	4.9549999	3.8285737	-126.63482	-739.76538	23.193541	-9.2852201	9.2852201	-0.49579	56.373043	5.7613993	0.32667741	38.068867	0.078286573	-2.109657	0.70273817	2.844928	0.066499412	8.9168234	37.742191	4.0614395	-125.96056	-734.36432	19.09079	-9.43678	9.43678	-0.53314	0.76186484	4160.0068	4.0253816	3.4140058	-117.30395	-725.1626	19.509371	-9.1723299	9.1723299	-0.53491998	503.89005	249.26094	254.6291	487.24374	16.646305	239.04123	244.69856	5.368166	5.6573296	0.49467328	0.50532675	0.96696442	0.033035591	0.47439167	0.48561898	286.51779	1.0092038	0.073867649	3.8463743	1.2325886	1.0453908	254.39062
0	O=[N+]([O-])c1cccc(N)c1[N+](=O)[O-]	122	5	0.40000001	0.66666669	3	2.2834418	7.1379809	228	19	6	18	35.184345	1.9546859	5	3	0.16666667	6	18	2	3	0.16666667	10	0	6.3368216	3.2320509	3.2102025	1.7440169	0	183.123	13	0	6	0	0	0	3	4	0	0	13	10.008072	3.8533711	6.036581	2.4831634	0	0.6193822	4.7004399	62	2.7205067	1.4196081	-1.4196081	0.25651458	0.20893769	12.254904	27.551777	17.238026	0	0	0	13.399102	12.254904	12.254904	0	0	0	74.513214	0	0.48124176	0.58432096	0.43969202	0.51875824	0.41567904	0.079066224	81.554512	99.023026	74.513214	87.912315	70.44381	13.399102	1.421	-1.419	1.421	-1.419	0.25615764	0.20930232	0.48124176	0.58432096	0.43969202	0.51875824	0.41567904	0.079066224	81.554512	99.023026	74.513214	87.912315	70.44381	13.399102	0.25615764	0.20930232	11.076923	4.4814816	2.4793389	7.5857816	2.960686	1.5882212	1.7276244	20.401964	7.3180351	4.0315437	0	0	0	1	5	0	0	0	17.742489	55.481552	87.960747	0	1.0852	32.897186	14.171232	0	101.87002	0	0	0	52.929554	0	8.2702427	4.4163198	14.171232	0	101.87002	0	8.2702427	85.826744	0	0	117.66	0.95702863	169.46683	191.34537	1.1	8.6620779	-118.50549	-562.77112	34.131962	-9.7990599	9.7990599	-1.54609	51.654263	9.9775562	-3.415252	21.772856	0.12891468	-11.126159	0.98932678	1.745648	1.3427591	17.039961	25.188108	8.8007269	-118.81228	-559.065	60.29797	-10.27332	10.27332	-1.74538	1.969016	989.22656	2.3242159	8.3847857	-105.94375	-541.6582	14.28157	-9.9233198	9.9233198	-1.6439101	329.7114	139.11728	190.59412	164.98961	164.7218	197.68567	270.45306	51.476837	72.767395	0.42193651	0.57806349	0.50040615	0.49959388	0.59957182	0.82027209	173.8766	1.2880396	0.048671044	1.8845373	1.6945792	0.41575748	142.17188
0	OC(c1ccccc1)(c1ccccc1)c1ccccc1N	122	8	0.5	1	4	2.8174713	8.546217	818	36	18	38	49.223755	1.295362	17	5	0.125	18	40	0	5	0.125	22	0	11.607468	10.582904	6.9109993	6.3987174	0	275.35098	21	0	19	0	0	0	1	1	0	0	23	14.708896	12.708896	10.226199	9.1488485	0	0.48250595	5.523562	110	1.8497765	1.5001155	-1.5001155	0.14095552	0.25000924	8.9080906	59.715405	17.238026	0	10.324173	0	0	16.671984	159.31375	0	0	0	0	14.418659	0.91366476	0.66437888	0.050311089	0.086335272	0.33562115	0.036024179	261.84726	190.40439	14.418659	24.742832	96.185692	10.324173	1.501	-1.498	1.501	-1.498	0.14057295	0.25033379	0.91366476	0.66437888	0.050311089	0.086335272	0.33562115	0.036024179	261.84726	190.40439	14.418659	24.742832	96.185692	10.324173	0.14057295	0.25033379	15.879017	7.0507812	3.2	11.001132	4.7867498	2.1386967	2.5076032	46.677483	17.924519	8.6155882	1	0	0	2	18	0	0	0	17.742489	227.94455	6.6995511	13.566921	3.8645	58.282413	0	0	0	9.5567245	0	0	247.00458	0	2.7567475	8.5956202	0	25.385227	0	9.5567245	2.7567475	279.90176	0	0	46.25	0.67746949	286.59009	406.44043	4.473	1.6016476	-138.44698	-1012.6873	40.678268	-8.2239399	8.2239399	0.23209	87.014343	6.3653564	0.21169509	59.090359	0.038980395	1.6039336	0.46372864	9.9627705	2.0043309	11.093149	58.878662	1.9542789	-138.61525	-1000.9213	57.419041	-8.5079699	8.5079699	0.031169999	0.37677303	2709.2756	3.1367743	1.7917918	-128.67906	-993.04596	42.479759	-8.3425598	8.3425598	0.050650001	512.104	303.68689	208.4171	484.60056	27.503433	455.83401	312.2088	95.269791	143.62521	0.593018	0.40698197	0.94629323	0.053706735	0.89012003	0.60965902	306.28821	0.95841974	0.34100872	2.3537948	2.2930641	1.3745209	287.29688
0	O=[N+]([O-])c1ccc(NN=C(Cc2ccccc2)C(O)Cc2ccccc2)cc1	122	14	0.5	1	7	3.6194568	9.3313017	2269	38	18	49	75.264847	1.5360173	21	9	0.17647059	18	51	2	10	0.19607843	31	0	15.232605	12.574468	8.9444857	7.4003181	1	375.42798	28	0	22	0	0	0	3	3	0	0	30	19.769375	14.77781	13.614194	10.232313	0	0.38983503	5.9068904	138	1.4834397	2.0469863	-2.0469863	0.13249892	0.18838266	65.673531	79.613304	0	8.6190128	10.324173	6.6995511	0	28.926888	122.54904	0	3.8753545	9.4210396	33.931049	7.7675405	0.81944019	0.54708701	0.13545194	0.18055978	0.45291296	0.045107849	309.25714	206.4709	51.119629	68.143349	170.92957	17.023724	2.049	-2.0469999	2.049	-2.0469999	0.13225964	0.18856864	0.81944019	0.54708701	0.13545194	0.18055978	0.45291296	0.045107849	309.25714	206.4709	51.119629	68.143349	170.92957	17.023724	0.13225964	0.18856864	22.68	12	7.6505208	16.039499	8.3686314	5.2824116	4.7938805	58.428654	24.873346	10.892522	2	0	0	2	20	9.4210396	0	0	9.4210396	269.83954	54.029701	13.566921	4.20894	25.385227	27.730593	6.4686494	50.935009	6.37115	54.399818	0	247.00458	0	5.513495	11.04529	7.0856161	42.048233	50.935009	12.839799	23.401724	284.74139	2.7567475	0	90.440002	0.73056722	377.40048	513.88562	5.0570002	8.3226156	-203.0717	-1515.1764	63.652061	-9.1795502	9.1795502	-1.0189199	86.576561	14.753053	-1.0541738	59.960747	0.069188528	-5.7453456	0.51649439	6.2534418	2.2556193	5.0236354	61.014923	8.5345993	-203.44908	-1499.2159	83.315117	-9.3927002	9.3927002	-1.14557	1.4777831	8623.4014	4.7926526	8.452486	-186.16644	-1484.4022	52.519218	-9.3297701	9.3297701	-1.09076	662.27356	368.57227	293.70132	550.92017	111.35341	755.20459	601.2066	74.870956	153.99799	0.55652571	0.44347429	0.83186191	0.16813809	1.1403211	0.90779191	408.44669	1.0217031	0.10008687	3.8391037	2.5656145	1.2145584	367.45312
0	S=C1N(N=C(N1N=Cc1ccc2OCOc2c1)C(F)(F)F)CN1CCCCC1	122	14	0.5	1	7	3.5703397	9.3228331	2138	42	6	46	91.173805	1.9820392	18	5	0.10204082	6	49	3	6	0.12244898	40	0	15.670351	10.259149	9.2591639	4.2767091	0	413.42398	28	0	17	0	3	0	5	2	0	1	31	19.725405	11.164926	13.414835	5.16325	0	0.39893496	5.9541965	152	1.3434317	2.3334017	-2.3334017	0.19437286	0.13501804	69.038513	81.718964	48.301552	21.201273	11.190562	0	9.0455017	44.120975	20.956217	0	54.567986	0	0	5.0075121	0.93086773	0.34137481	0.013713611	0.069132254	0.65862519	0.055418644	339.90549	124.65269	5.0075121	25.243576	240.49637	20.236065	2.336	-2.332	2.336	-2.332	0.19434932	0.13507719	0.93086773	0.34137481	0.013713611	0.069132254	0.65862519	0.055418644	339.90549	124.65269	5.0075121	25.243576	240.49637	20.236065	0.19434932	0.13507719	21.240376	9.0133333	5.0237813	17.565851	7.3986483	4.1019602	4.6415553	53.597275	34.198727	9.8561487	4	0	0	0	16	50.226589	0	0	0	255.8284	46.281738	0	2.7428999	21.999775	19.499855	17.214357	77.874016	3.185575	33.326015	0	52.929554	56.605217	100.55923	10.0217	0	109.33403	7.7595162	13.672431	0	109.53477	80.486458	62.406387	84.989998	0.87553835	365.14905	472.19406	4.8977599	1.7114921	-249.15063	-1728.3843	-47.772949	-8.7911596	8.7911596	-1.0369	83.989967	33.73225	6.1010728	46.173923	0.140066	4.3218274	0.48895818	4.2416072	0.73009455	-0.78683805	40.072853	1.3733059	-250.36613	-1727.147	-103.60271	-8.9461098	8.9461098	-1.11342	0.85653484	8892.1924	4.637742	1.1893679	-225.24785	-1676.0851	-85.737709	-8.8969297	8.8969297	-1.42874	638.22144	413.11942	215.38228	594.72253	43.49889	965.047	502.27148	197.73714	462.77548	0.64729792	0.33747265	0.93184358	0.068156421	1.5120879	0.78698623	390.05377	1.2083452	0.047458481	4.9175177	1.5355595	1.0712796	342.14062
0	O=C1OC(C#N)(Cc2ccccc12)c1ccccc1C	122	9	0.44444445	0.80000001	5	2.8705282	8.3861113	723	36	12	33	46.872421	1.4203764	13	3	0.085714288	12	35	1	3	0.085714288	21	1	11.089619	9.8259087	6.4477863	5.6118073	0	263.29599	20	0	17	0	0	0	1	2	0	0	22	14.164926	11.457819	9.6606321	7.6143737	0	0.49991596	5.4594316	108	1.8164819	1.3147888	-1.3147888	0.2250227	0.21645465	34.445324	34.123089	20.299505	0	0	14.708499	0	35.419662	85.784325	0	17.742489	0	16.070677	0	0.88097471	0.59946251	0.062146466	0.1190253	0.40053746	0.056878828	227.81439	155.01715	16.070677	30.779177	103.57642	14.708499	1.317	-1.314	1.317	-1.314	0.22475323	0.21689498	0.88097471	0.59946251	0.062146466	0.1190253	0.40053746	0.056878828	227.81439	155.01715	16.070677	30.779177	103.57642	14.708499	0.22475323	0.21689498	14.917356	6.0117188	2.72	10.127338	3.9898682	1.7753847	2.0203373	41.292309	17.745691	7.752254	2	0	0	0	16	31.30941	0	0	0	200.81857	17.212255	0	3.4384739	0	7.7454643	10.999887	47.661102	36.604515	18.868406	0	141.14548	0	33.326015	7.4148502	34.862103	31.059357	0	29.344046	0	160.01389	7.7454643	33.326015	50.09	0.72148782	258.59357	364.93475	3.5120001	4.3234115	-138.83141	-924.97559	11.66298	-9.5710602	9.5710602	-0.70187998	66.394455	10.716871	1.7722129	47.441685	0.039758522	-2.5303681	0.26621813	6.3939099	0.085874103	1.5360144	45.669472	4.399107	-139.03783	-915.97742	16.4146	-9.5084801	9.5084801	-0.82967001	0.7506972	2693.4001	3.1983671	4.2287197	-128.45238	-905.07605	8.8401499	-9.6822004	9.6822004	-0.80509001	473.9064	236.57233	237.33408	430.41559	43.490803	311.56573	311.85696	0.76175851	0.29123369	0.49919629	0.50080371	0.90822911	0.091770872	0.6574415	0.65805608	276.59637	1.0248096	0.056316614	3.1649618	1.6583413	0.75108093	256.92188
0	OC1C2CCC1C1OC2C=C1	122	4	0.25	0.33333334	3	1.8606181	6.6571555	124	17	0	23	30.49305	1.3257848	12	1	0.039999999	0	25	1	1	0.039999999	24	0	6.3111272	5.4556656	4.3794332	3.6498299	0	152.19299	11	0	9	0	0	0	0	2	0	0	13	7.4222851	5.7151785	5.3601732	3.9663265	0	0.75070029	4.7004399	66	1.9709991	0.95874995	-0.95874995	0.21882991	0.40787023	25.592316	36.041718	0	0	10.324173	0	0	17.402626	24.509808	0	0	0	0	10.271297	0.83409739	0.42035538	0.082738332	0.1659026	0.57964462	0.08316426	103.54646	52.183731	10.271297	20.595469	71.958206	10.324173	0.958	-0.95999998	0.958	-0.95999998	0.21920668	0.40729168	0.83409739	0.42035538	0.082738332	0.1659026	0.57964462	0.08316426	103.54646	52.183731	10.271297	20.595469	71.958206	10.324173	0.21920668	0.40729168	6.5088758	2.0250001	0.71111113	6.0288639	1.860038	0.64833337	1.019447	25.445517	15.034484	4.0559874	2	0	0	1	9	2.503756	0	0	0	93.026619	0	13.566921	0.71069998	25.385227	0	30.405836	0	8.8215923	0	0	35.286369	37.736813	0	4.0021801	10.999887	25.385227	8.8215923	19.405949	0	73.023178	0	0	29.459999	0.74113107	124.14194	205.35234	0.92299998	3.2879694	-84.424377	-427.03754	193.51988	-7.0009298	7.0009298	-0.99974	449.91583	374.60767	0.11130255	45.153843	0.099024691	-1.9273375	-0.44817877	19.948532	0.20228784	10.932165	44.967094	1.6867753	-85.016518	-451.00958	35.886559	-7.0921898	7.0921898	-0.23598	0.36587933	562.06927	1.9217532	1.5474628	-79.46637	-450.04993	70.603203	-7.2247701	7.2247701	-0.72008002	322.85629	245.1185	77.737808	281.78314	41.07317	234.82352	74.628296	167.38068	160.19522	0.75921851	0.24078146	0.87278187	0.12721811	0.72733134	0.2311502	166.43333	1.0105147	0.32004806	1.7983412	1.1998888	1.0173718	150.60938
0	OC1CCC2(C)C3=CCC4(C)C(CCC4(C)C3=CCC2C1C)C(C)CCCC(C)C	122.5	15	0.46666667	0.875	8	3.5511191	9.510438	2347	64	0	78	81.301727	1.0423298	48	13	0.16049382	0	81	2	13	0.16049382	79	0	20.929977	20.482763	13.140698	12.8825	0	412.702	30	0	29	0	0	0	0	1	0	0	33	21.896976	20.896976	14.043183	13.465833	0	0.37824166	6.044394	172	1.536656	1.5964386	-1.5964386	0.13141002	0.24524108	187.67699	17.701086	0	0	10.324173	0	0	56.624958	181.84749	0	0	0	0	7.7675405	0.96083558	0.53305364	0.01681496	0.03916445	0.46694636	0.022349488	443.85052	246.23999	7.7675405	18.091713	215.70224	10.324173	1.598	-1.599	1.598	-1.599	0.13141426	0.24515322	0.96083558	0.53305364	0.01681496	0.03916445	0.46694636	0.022349488	443.85052	246.23999	7.7675405	18.091713	215.70224	10.324173	0.13141426	0.24515322	23.168043	8.0939837	3.47929	21.957333	7.6563487	3.2867165	5.6037664	83.848061	52.473934	12.635893	1	0	0	1	29	0	0	0	0	403.6709	0	13.566921	7.9449	25.385227	0	6.4686494	0	22.05398	6.37115	0	35.286369	169.81564	233.2821	12.81928	0	25.385227	22.05398	12.839799	0	205.10202	0	233.2821	20.23	0.62202936	461.94223	663.47668	7.4780002	1.5685229	-203.63686	-2088.978	-75.46492	-8.5815897	8.5815897	0.29947001	487.3168	255.48926	-1.2632453	133.65497	0.61408663	-0.71390271	-1.8494475	93.754639	0.28022197	8.1903715	134.4108	2.0957859	-204.0392	-2060.835	104.94487	-5.5303001	5.5303001	-2.8780501	0.3569726	7319.2046	4.2112756	1.6034348	-193.90758	-2108.3889	-73.013969	-8.7427397	8.7427397	0.32302001	696.7572	540.46826	156.28893	656.73669	40.0205	863.66833	249.90598	384.17935	613.76233	0.77569097	0.22430901	0.94256175	0.057438232	1.2395542	0.35867012	481.24512	0.87578923	0.14592984	3.4917989	2.6252224	1.3338938	471.23438
0	O=C(C=Cc1oc(cc1)c1ccccc1)c1oc(C)cc1	122.5	13	0.46153846	0.85714287	7	3.4669335	8.4432688	1076	26	16	35	46.408398	1.3259543	14	5	0.13513513	16	37	2	6	0.16216215	19	0	11.575598	10.350853	6.6633554	5.6427345	1	278.30701	21	0	18	0	0	0	0	3	0	0	23	14.656489	12.242276	10.220346	8.0100031	0	0.48250595	5.523562	108	1.3688868	1.5756724	-1.5756724	0.1402259	0.28986487	15.004698	46.919247	25.375559	8.458519	8.458519	0	0	92.2771	61.274521	0	0	0	13.566921	5.0075121	0.90217596	0.62287194	0.067215234	0.097824052	0.37712803	0.030608816	249.30965	172.12605	18.574432	27.032953	104.21654	8.458519	1.5779999	-1.575	1.5779999	-1.575	0.14005069	0.29015872	0.90217596	0.62287194	0.067215234	0.097824052	0.37712803	0.030608816	249.30965	172.12605	18.574432	27.032953	104.21654	8.458519	0.14005069	0.29015872	15.879017	7.5130072	4.260355	10.318296	4.765727	2.6525357	2.3416278	43.421101	20.094898	8.2222452	1	0	0	0	13	13.566921	0	0	0	205.51044	47.30011	0	4.7441201	0	5.6876111	0	0	40.208679	19.014692	0	185.06624	17.643185	33.326015	8.0953503	42.876907	0	0	16.346462	8.6343956	176.43184	23.330795	33.326015	43.349998	0.71872908	276.34259	387.22101	3.5109999	3.7865977	-149.80048	-928.9765	18.650049	-8.5399704	8.5399704	-0.95333999	35.061043	7.6694908	-1.7742162	22.821825	0.029725663	-3.9424367	-0.067987211	2.5647292	0.17690642	2.043258	24.596043	3.04249	-150.16228	-925.15735	-17.59956	-8.4829903	8.4829903	-0.70201999	0.12580147	4909.1079	4.1999025	3.5623753	-139.89775	-912.62616	-3.9187901	-8.6587601	8.6587601	-0.97170001	551.7912	295.16547	256.6257	503.40076	48.39043	465.77112	404.18549	38.539776	61.585644	0.53492242	0.46507758	0.91230297	0.087696999	0.84410757	0.73249716	312.15091	1.010246	0.019430684	4.0976806	1.999156	0.57119203	275.48438
0	Brc1[nH0][nH0]c([nH0]c1c1[nH0]c([nH0][nH0]c1Br)N(C)C)N(C)C	122.5	9	0.44444445	0.80000001	5	2.9989483	8.3734941	780	32	12	32	57.761169	1.8050365	12	7	0.21212122	12	33	0	7	0.21212122	21	0	14.50563	7	7.1388836	0.75	0	404.07001	20	2	10	0	0	0	8	0	0	0	21	14.861443	7.4641018	9.3967543	1	0	0.48464775	5.3923173	102	2.0686953	1.4944756	-1.4944756	0.15038761	0.16556573	51.184631	0	13.399102	13.486439	31.363148	0	0	180.20445	0	37.684158	0	11.365152	0	0	0.87384135	0.6768896	0.033556499	0.12615864	0.3231104	0.092602141	295.95877	229.25377	11.365152	42.728302	109.43332	31.363148	1.5	-1.492	1.5	-1.492	0.15000001	0.16554959	0.87384135	0.6768896	0.033556499	0.12615864	0.3231104	0.092602141	295.95877	229.25377	11.365152	42.728302	109.43332	31.363148	0.15000001	0.16554959	16.371881	6.8400002	3.8144045	15.766442	6.5734215	3.6601992	5.1819735	40.501514	24.938484	7.9902487	6	0	0	0	6	49.049309	0	0	0	222.84755	58.248692	0	1.5272	6.2486277	100.22309	0	0	0	131.58875	0	10.766049	0	95.706375	8.415	0	100.22309	6.2486277	0	14.564235	0	0	223.49693	83.82	1.0654058	338.68707	379.26392	3.06459	4.3960176	-164.94109	-1020.6985	182.17442	-9.0606899	9.0606899	-0.94551998	79.399055	26.129131	2.1501443	40.25555	0.022825047	-2.2730503	-3.2858567	6.0795455	0.54761451	10.197859	38.105408	3.5557787	-164.76346	-1021.9346	114.4748	-9.5049696	9.5049696	-1.11814	0.22318378	4379.4404	3.2921605	3.4365687	-146.2097	-990.98547	143.44736	-9.0383301	9.0383301	-1.11522	544.94049	237.78441	307.15607	523.16455	21.775932	356.67661	458.27686	69.371658	101.60024	0.43634933	0.56365067	0.96003979	0.039960206	0.65452397	0.84096682	325.189	1.4381315	0.128288	3.593667	1.3903955	1.287155	280.96875
0	O=[N+]([O-])c1cccc(c1)C=NNc1ccccc1	122.5	11	0.45454547	0.83333331	6	3.2906723	7.9973025	713	22	12	29	47.967098	1.6540378	11	4	0.13333334	12	30	2	5	0.16666667	16	0	9.4844265	7.2735028	5.3412867	4.0207257	0	241.25	18	0	13	0	0	0	3	2	0	0	19	12.794683	8.8031187	8.7540197	5.857738	0	0.52150291	5.2479277	86	1.6131074	1.2760102	-1.2760102	0.21295539	0.20245089	50.163815	46.681892	0	8.6190128	0	6.6995511	0	24.509808	61.274521	0	3.8753545	9.4210396	33.931049	0	0.79585427	0.54251534	0.17682025	0.20414571	0.45748463	0.027325472	195.1244	133.01176	43.352089	50.05164	112.16428	6.6995511	1.278	-1.275	1.278	-1.275	0.21283256	0.20235294	0.79585427	0.54251534	0.17682025	0.20414571	0.45748463	0.027325472	195.1244	133.01176	43.352089	50.05164	112.16428	6.6995511	0.21283256	0.20235294	14.409972	7.5555553	4.8979592	9.586792	4.89325	3.1092246	2.6061428	35.118725	13.941277	6.8327804	1	0	0	1	12	9.4210396	0	0	9.4210396	168.81253	47.330151	0	3.0408001	0	24.973845	17.214357	50.935009	3.185575	16.663008	0	158.78867	0	5.513495	7.07551	7.0856161	16.663008	50.935009	3.185575	23.401724	158.78867	0	17.214357	70.209999	0.76079619	245.17604	317.10202	3.9030001	5.3251109	-133.22296	-744.09009	97.761383	-8.6866398	8.6866398	-1.0890599	55.43288	8.8264084	-1.7483549	38.977783	0.00056922	-6.0960674	0.8777988	2.9751973	0.27757555	3.7751234	40.726135	5.0938296	-133.45375	-741.87708	102.42633	-8.8348999	8.8348999	-1.27657	1.0468357	4145.9507	4.145514	5.0596952	-120.5022	-723.47003	81.191231	-8.8127499	8.8127499	-1.20031	474.14621	261.11295	213.03328	385.15259	88.993637	333.70233	271.61743	48.079655	62.084896	0.55070132	0.44929871	0.8123076	0.18769239	0.70379627	0.57285583	259.19144	1.0121272	0.00000659	3.9595258	1.5113592	0.010161479	238.35938
0	BrCCc1cc([N+](=O)[O-])c(cc1[N+](=O)[O-])CCBr	122.5	9	0.44444445	0.80000001	5	2.8571451	8.0783806	589	27	6	28	56.167377	2.0059776	10	6	0.21428572	6	28	2	6	0.21428572	20	0	12.43847	5.9831276	7.3167782	3.3618073	1	382.008	18	2	10	0	0	0	2	4	0	0	18	13.706742	6.5520415	8.5064373	4.1161566	0	0.50325835	5.1699252	84	2.7889373	1.2390243	-1.2390243	0.22191097	0.20848839	80.53994	16.58684	0	0	0	13.399102	0	17.402626	87.249695	0	0	0	67.862099	0	0.71289885	0.60950482	0.23976125	0.28710115	0.39049521	0.047339909	201.7791	172.51442	67.862099	81.2612	110.52588	13.399102	1.24	-1.2359999	1.24	-1.2359999	0.22177419	0.20873787	0.71289885	0.60950482	0.23976125	0.28710115	0.39049521	0.047339909	201.7791	172.51442	67.862099	81.2612	110.52588	13.399102	0.22177419	0.20873787	16.055555	7.5555553	4.2666669	16.331942	7.6936431	4.3479934	6.9806733	35.775928	16.024071	7.1573148	0	0	0	0	12	0	0	0	0	194.66115	81.2612	0	3.3777399	0	14.171232	0	139.34589	6.37115	37.736813	0	35.286369	0	97.421684	7.4746799	14.171232	0	101.87002	6.37115	5.513495	73.023178	37.475868	91.908188	91.639999	1.1493599	283.04031	332.36584	3.8859999	0.18513238	-165.38911	-912.39246	26.2526	-10.94928	10.94928	-1.8840899	48.567081	7.0537271	-2.7595775	26.207052	0.025029765	-8.548214	1.3449304	3.3594279	1.7979894	10.576913	28.966631	0.27016476	-165.26767	-903.71014	46.40818	-11.08603	11.08603	-2.0743401	0.056203496	6772.2744	4.2104745	0.3762579	-153.49026	-893.2431	6.3950601	-11.10225	11.10225	-2.02176	506.08585	163.13712	342.94873	352.49246	153.59338	202.29002	423.88464	179.81161	221.5946	0.32235068	0.67764932	0.69650722	0.30349275	0.39971483	0.83757454	296.14737	1.5347465	0.098762833	2.7510436	1.6215297	0.86455822	248.90625
0	O=C(Nc1ccc(cc1)C(=O)CCCCCCC)C	123	14	0.5	1	7	3.5415647	8.1342001	896	22	6	42	56.435406	1.3437002	23	11	0.26190478	6	42	2	11	0.26190478	34	0	11.868538	10.552042	7.0402756	6.1320271	0	261.36499	19	0	16	0	0	0	1	2	0	0	19	14.087576	11.380469	9.130229	7.1590319	0	0.48546076	5.2479277	84	2.0980079	1.3918027	-1.3918027	0.15960212	0.23449084	113.13403	17.061544	0	17.077532	12.949531	0	0	57.720928	53.552929	0	0	0	27.133842	0.13689101	0.86537927	0.46372086	0.091277525	0.13462074	0.53627914	0.043343212	258.54697	138.54459	27.270733	40.220264	160.22264	12.949531	1.396	-1.391	1.396	-1.391	0.15902579	0.23436376	0.86537927	0.46372086	0.091277525	0.13462074	0.53627914	0.043343212	258.54697	138.54459	27.270733	40.220264	160.22264	12.949531	0.15902579	0.23436376	17.052631	9.8336487	7.3727999	13.4822	7.6654458	5.6838913	5.4393191	46.200237	27.719761	7.9141221	2	0	0	1	13	27.133842	0	0	5.6825762	219.11038	28.107601	0	4.1882	0	28.957146	23.862217	0	27.047791	0	0	70.572739	113.21043	69.408775	7.8452201	47.724434	0	0	3.185575	20.767498	183.78317	10.946395	66.652031	46.169998	0.66707671	298.76724	391.80649	3.7349999	3.4692969	-139.38676	-896.04742	-91.550919	-9.0367498	9.0367498	-0.39893001	32.045425	7.5069356	-2.8511195	29.907339	0.002180876	-1.5653906	1.0401561	2.7055738	0.14267848	-9.1167583	32.758457	3.4447119	-139.80624	-887.55261	-75.255234	-9.0159998	9.0159998	-0.47870001	0.33151746	5220.3589	4.4691658	3.1511245	-130.14467	-879.65381	-91.225578	-8.9627304	8.9627304	-0.49268001	565.53284	415.97055	149.56229	499.09775	66.435112	580.69489	208.04114	266.40826	372.65375	0.73553741	0.26446259	0.88252652	0.11747348	1.0268102	0.36786747	328.42053	0.94585013	0.066514231	4.5685105	1.4832889	1.1782351	276.32812
0	O=[N+]([O-])c1cc(ccc1O)COC	123	7	0.42857143	0.75	4	2.6280141	7.0944915	250	17	6	22	37.578171	1.7080986	9	5	0.22727273	6	22	1	5	0.22727273	15	0	7.0583296	4.9391575	3.6008728	2.0915873	0	183.16299	13	0	8	0	0	0	1	4	0	0	13	9.8449354	5.5604777	6.1470656	2.8745749	0	0.6193822	4.7004399	60	2.4570875	1.3429692	-1.3429692	0.22395995	0.28175923	37.25256	53.102417	0	8.458519	10.324173	0	6.6995511	14.463444	12.254904	0	0	0	33.931049	10.271297	0.67216343	0.37974665	0.23668258	0.32783654	0.62025332	0.091153964	125.53185	70.920692	44.202343	61.226067	115.83722	17.023724	1.344	-1.342	1.344	-1.342	0.22395833	0.28166914	0.67216343	0.37974665	0.23668258	0.32783654	0.62025332	0.091153964	125.53185	70.920692	44.202343	61.226067	115.83722	17.023724	0.22395833	0.28166914	11.076923	5.0242214	3	8.3212299	3.674895	2.1448398	2.3522806	24.389137	13.010863	4.5393119	2	0	0	1	7	2.503756	0	0	0	111.37896	49.089119	13.566921	1.7132	25.385227	7.0856161	10.999887	50.935009	3.185575	35.383869	0	52.929554	0	28.926434	4.5679202	18.085505	25.385227	50.935009	8.4290028	2.7567475	73.855812	0	35.383869	75.279999	0.82949018	186.75792	220.81395	1.658	6.5793362	-114.1925	-549.12701	-59.968102	-9.8737297	9.8737297	-0.66382998	39.908653	4.2201934	2.6738501	24.282919	0.066787302	-9.0998449	0.45859805	1.7171564	0.18423939	9.1629992	21.609068	6.4296708	-114.58776	-547.2713	-55.66153	-9.74897	9.74897	-0.81397003	1.6090556	1428.3215	2.792506	6.4418249	-104.9575	-536.18201	-70.402649	-9.9371595	9.9371595	-0.75961	371.22971	226.93977	144.28993	232.35014	138.87956	305.00705	193.63708	82.649849	111.36997	0.61131901	0.38868099	0.62589318	0.37410682	0.82161278	0.5216099	195.98366	1.1365553	0.058090728	2.6903703	1.4202006	0.64843351	161.15625
0	S=C(N1CCCCC1)c1ccc(O)c(OCC)c1	123	10	0.5	1	5	3.057492	8.0395031	625	26	6	37	56.736183	1.5334103	19	6	0.15789473	6	38	1	6	0.15789473	31	0	11.502111	8.9746914	6.8799815	4.6951408	0	265.37698	18	0	14	0	0	0	1	2	0	1	19	12.957819	9.6733618	8.7195454	5.5067668	0	0.52150291	5.2479277	88	1.8798941	1.3086122	-1.3086122	0.16614673	0.27301317	81.834671	36.278225	48.301552	0	10.324173	0	0	71.544266	20.956217	0	0	0	0	10.271297	0.9263159	0.36768499	0.036747459	0.073684089	0.63231498	0.036936633	258.91492	102.77177	10.271297	20.595469	176.73862	10.324173	1.308	-1.308	1.308	-1.308	0.16590214	0.27293578	0.9263159	0.36768499	0.036747459	0.073684089	0.63231498	0.036936633	258.91492	102.77177	10.271297	20.595469	176.73862	10.324173	0.16590214	0.27293578	14.409972	6.9632001	3.75	13.056985	6.2707052	3.3617222	4.5486946	42.913067	25.806932	7.6045761	2	0	0	1	11	31.384512	0	0	0	189.12544	28.096407	13.566921	2.7242999	36.385113	3.8376627	0	57.805416	3.185575	0	0	52.929554	56.605217	89.004898	7.64008	0	39.50943	0	13.672431	0	109.53477	58.518764	78.518044	64.790001	0.73298991	279.51041	362.04727	2.6600001	5.341599	-134.24828	-881.09961	-44.673779	-8.1840601	8.1840601	-0.17986	58.049484	12.357328	0.24094979	39.811684	0.012281757	-1.4533029	1.3381467	4.2527418	0.10756443	0.27730453	39.570732	4.5032582	-136.12775	-876.49243	-46.760559	-8.6573601	8.6573601	-0.27469999	0.45005193	3268.01	3.5092156	6.2564859	-125.16925	-862.43463	-34.536499	-8.3923397	8.3923397	-0.64534003	516.92126	417.94733	98.973923	478.18396	38.737278	546.67511	129.45789	318.97339	417.21719	0.80853194	0.19146809	0.92506152	0.074938454	1.0575597	0.25044027	299.07251	0.99531925	0.10124178	3.6469378	1.4101167	1.1604015	266.625
0	s1cc([nH0]c1NC(=O)c1ccccc1)c1ccccc1	123	12	0.5	1	6	3.3396943	8.3129644	901	26	17	32	50.98045	1.5931391	12	4	0.11764706	17	34	1	4	0.11764706	16	0	11.43106	8.850853	7.0808592	4.6100426	0	280.35098	20	0	16	0	0	0	2	1	0	1	22	13.786246	10.664926	9.8264999	6.7079082	0	0.49991596	5.4594316	102	1.4282513	1.4808791	-1.4808791	0.1733713	0.21322331	2.2085397	66.785423	0	28.379631	0	12.949531	0	26.718348	112.2702	0	0	5.6825762	13.566921	0.13689101	0.87965703	0.58941603	0.072149344	0.12034295	0.410584	0.048193615	236.36214	158.37494	19.386389	32.335918	110.32312	12.949531	1.4809999	-1.482	1.4809999	-1.482	0.1735314	0.21322536	0.87965703	0.58941603	0.072149344	0.12034295	0.410584	0.048193615	236.36214	158.37494	19.386389	32.335918	110.32312	12.949531	0.1735314	0.21322536	14.917356	7.3198571	4.0233746	10.61815	5.1084895	2.7675018	2.7121353	42.063515	18.336485	8.3210869	2	0	0	1	14	19.249496	0	0	5.6825762	200.0472	32.815708	0	4.0623999	0	40.055065	0	0	27.047791	0	0	198.19017	0	31.778435	8.19452	23.862217	16.78553	0	3.185575	24.453819	192.24785	5.2587838	31.277687	41.990002	0.75553375	268.69806	371.06348	3.76	2.6783526	-136.18279	-840.63263	67.790878	-8.4788704	8.4788704	-0.6559	55.87307	12.064346	-2.4001307	39.246124	0.00030004	-2.4239042	0.96426684	3.5915549	1.6519742	0.006475792	41.646255	2.9317009	-137.8316	-837.70447	54.384312	-8.6072302	8.6072302	-0.74668998	0.065875858	4725.0483	4.1053677	2.7484093	-125.0132	-818.01617	60.932709	-8.7151804	8.7151804	-0.83006001	515.9552	283.55887	232.39633	476.69873	39.256474	419.95068	344.41138	51.162544	75.53933	0.5495804	0.45041957	0.92391497	0.076085038	0.8139286	0.66752183	287.63565	1.0176657	0.0000127	4.4412723	1.6041392	0.015809216	275.48438
0	S(Cc1ccccc1)C(SCc1ccccc1)=C(C#N)C(=O)N1CCOCC1	123	12	0.5	1	6	3.4433255	9.3564873	2138	39	12	50	79.977821	1.5995563	22	9	0.17307693	12	52	2	10	0.1923077	37	1	17.176558	13.016144	11.096414	6.2784739	0	410.56198	28	0	22	0	0	0	2	2	0	2	30	19.606237	14.907567	13.775188	8.5244045	0	0.38983503	5.9068904	136	1.5742948	2.0664086	-2.0664086	0.12901917	0.18209356	64.800941	112.84019	22.508045	0	0	12.949531	0	4.4170794	122.54904	39.521236	17.742489	0	13.566921	2.503756	0.92980099	0.48452079	0.038874473	0.07019899	0.51547921	0.031324517	384.37903	200.30052	16.070677	29.020208	213.09872	12.949531	2.0680001	-2.0650001	2.0680001	-2.0650001	0.12911025	0.18208233	0.92980099	0.48452079	0.038874473	0.07019899	0.51547921	0.031324517	384.37903	200.30052	16.070677	29.020208	213.09872	12.949531	0.12911025	0.18208233	22.68	12.639889	7.3350697	18.924694	10.472399	6.0466251	7.078105	62.993446	34.124554	11.885232	3	0	0	0	23	33.813168	0	0	0	350.97705	12.949531	0	4.523984	0	8.3830976	34.862103	126.39278	6.37115	3.185575	0	176.43184	0	98.906212	11.5924	34.862103	34.18367	0	26.158472	0	210.89897	83.990456	64.439079	53.330002	0.75492102	413.39923	543.8476	4.2950001	1.7655373	-197.77882	-1549.7474	39.344341	-8.5153704	8.5153704	-1.5002	78.594727	8.6915026	3.3828731	51.083122	0.049715046	-2.9683065	-0.097931623	5.6195412	0.71417361	13.248772	47.700249	2.3418427	-201.12651	-1545.6112	27.767599	-9.5283298	9.5283298	-1.41565	0.38475069	7728.7007	4.3387423	2.3192534	-183.29048	-1514.9324	49.78484	-9.0188704	9.0188704	-1.73548	677.03339	388.43317	288.60019	640.17944	36.853905	803.27979	595.95941	99.83297	207.32039	0.57372826	0.42627174	0.94556558	0.054434396	1.18647	0.88025117	440.01559	1.0211794	0.063422523	3.7826567	2.937763	0.95261776	402.04688
0	O=C(NCC(c1ccccc1)c1ccccc1)c1ccccc1	123	11	0.45454547	0.83333331	6	3.2893577	8.7669849	1244	32	18	42	53.528042	1.2744772	19	6	0.13636364	18	44	1	6	0.13636364	25	0	12.85296	11.944711	7.7753267	6.9676495	0	301.38901	23	0	21	0	0	0	1	1	0	0	25	15.907567	14.200459	11.343337	9.8577385	0	0.45137304	5.643856	114	1.5382606	1.5790923	-1.5790923	0.15963207	0.22233643	28.197023	63.980789	0	8.6190128	0	12.949531	0	28.926888	159.31375	0	0	0	13.566921	0.13689101	0.91557139	0.63969064	0.043408968	0.084428631	0.36030936	0.041019663	289.03748	201.94444	13.703812	26.653343	113.74635	12.949531	1.5829999	-1.577	1.5829999	-1.577	0.15919141	0.2225745	0.91557139	0.63969064	0.043408968	0.084428631	0.36030936	0.041019663	289.03748	201.94444	13.703812	26.653343	113.74635	12.949531	0.15919141	0.2225745	17.811199	9.4746094	5.2349792	12.209798	6.3731003	3.4708598	3.3832288	51.531067	22.388933	9.5517092	1	0	0	1	20	13.566921	0	0	5.6825762	266.26108	12.949531	0	4.2484999	18.01075	5.2587838	0	18.439579	33.418941	0	4.4107962	264.64777	0	0	9.3502197	23.862217	0	18.01075	13.967521	0	264.64777	23.698362	0	29.1	0.67039216	315.6908	449.57117	4.7259998	3.8618963	-150.74776	-1107.4521	42.994781	-9.4438696	9.4438696	0.058899999	74.126053	8.3326015	0.64636332	51.446651	0.041979577	-1.6784426	0.6080451	6.0239906	0.49325013	7.6727858	50.800289	3.4083924	-150.94951	-1099.2444	50.90752	-9.3450098	9.3450098	-0.14099	0.56682825	4207.4307	3.7363262	3.7123182	-140.30043	-1087.4106	47.24445	-9.3060398	9.3060398	-0.09443	574.24292	316.11664	258.12628	534.26697	39.975975	500.41263	407.06516	57.990326	93.347443	0.55049288	0.44950715	0.93038493	0.069615096	0.87143016	0.7088728	346.44925	0.94248486	0.12904072	3.1798725	2.2231882	1.1422814	319.78125
0	S1CN[nH0]2c1[nH0][nH0]c2c1ccccc1OC	123	7	0.42857143	0.75	4	2.6759427	7.7203364	407	23	11	26	47.772869	1.8374181	10	3	0.10714286	11	28	0	3	0.10714286	17	0	9.4911423	6.0165076	5.8397079	2.0773504	0	234.283	16	0	10	0	0	0	4	1	0	1	18	10.957819	6.8449349	7.8981781	2.9831634	0	0.58587331	5.1699252	86	1.7169056	1.3084351	-1.3084351	0.15871938	0.26535952	24.997658	64.223923	8.6190128	11.190562	13.166624	0	0	24.509808	44.270424	18.842079	0	3.8753545	0	2.503756	0.90959388	0.43479079	0.029505709	0.090406142	0.56520921	0.060900431	196.65347	94.001427	6.3791108	19.545734	122.19778	13.166624	1.309	-1.309	1.309	-1.309	0.15889992	0.26508784	0.90959388	0.43479079	0.029505709	0.090406142	0.56520921	0.060900431	196.65347	94.001427	6.3791108	19.545734	122.19778	13.166624	0.15889992	0.26508784	11.111111	4.704	1.9660494	8.9793434	3.7431197	1.5463309	2.1006725	32.36993	17.76807	6.2651329	2	0	0	1	8	18.842079	0	0	9.4210396	143.13713	35.319462	0	1.3324	10.999887	52.990814	0	16.804737	0	36.076946	0	76.086235	0	37.462971	6.2095699	0	46.102474	0.69307917	5.2434282	23.401724	70.572739	16.804737	67.603409	51.970001	0.82695365	216.1992	283.3085	1.688	5.3750782	-119.51876	-698.64868	119.20995	-8.53792	8.53792	-0.39363	49.846436	11.875178	3.326225	23.476585	0.064120993	-3.9172487	-0.44773868	3.5761631	0.84141505	11.302129	20.15036	5.0478163	-121.31242	-699.30817	56.176281	-9.1044397	9.1044397	-0.51740003	0.61550122	2068.0464	2.9710486	5.8767409	-106.85248	-674.38959	91.318199	-8.9689999	8.9689999	-0.72296	422.42389	256.31458	166.10931	398.0748	24.349083	335.51578	217.43709	90.205269	118.0787	0.60677105	0.39322898	0.94235867	0.05764135	0.7942633	0.51473671	240.43719	1.1218939	0.07518588	2.732687	1.7365658	0.74930394	208.82812
0	Clc1ccc(NN=C2C(=O)N(N=C2C)CN2CCCCC2)c(Cl)c1	123	14	0.5	1	7	3.5248785	8.8522291	1478	35	6	43	75.009125	1.7443981	19	5	0.11111111	6	45	3	6	0.13333334	36	0	14.939581	9.9746914	8.6853895	4.7380338	0	368.26801	24	0	16	2	0	0	5	1	0	0	26	17.104084	10.828063	11.541714	5.7103434	0	0.43739632	5.7004399	124	1.4697719	1.7177093	-1.7177093	0.17286792	0.16506916	86.354416	56.929115	0	15.318564	0	12.949531	0	72.915016	67.865204	0	22.717434	0	13.566921	0	0.92393798	0.50790691	0.038916495	0.076062016	0.49209309	0.037145521	322.09976	177.06458	13.566921	26.516451	171.55162	12.949531	1.721	-1.7180001	1.721	-1.7180001	0.17257409	0.16530851	0.92393798	0.50790691	0.038916495	0.076062016	0.49209309	0.037145521	322.09976	177.06458	13.566921	26.516451	171.55162	12.949531	0.17257409	0.16530851	18.781065	8.5895061	4.8034024	16.985697	7.7328773	4.3101292	5.4728465	51.491066	27.188932	9.4723482	4	0	0	1	14	32.409	0	0	9.4210396	257.85233	33.048183	0	3.4754	0	34.786613	23.862217	54.889908	0	33.326015	0	59.930767	56.605217	114.38005	9.8445702	23.862217	39.452122	0	0	27.646189	109.53477	65.662186	111.62331	60.299999	0.82233351	348.61621	447.83289	3.721	4.463028	-191.20795	-1308.6976	88.54612	-8.8969202	8.8969202	-0.98892999	76.438156	34.034531	4.5152111	39.757183	0.10469771	-1.7863364	-0.29129028	4.287138	1.2571024	-1.4541034	35.241974	3.8144071	-189.94513	-1302.0923	46.231049	-9.2817297	9.2817297	-1.10157	0.8073293	8087.0747	4.6861234	4.0961847	-170.18506	-1273.5682	55.176552	-8.7751503	8.7751503	-1.17398	612.36346	352.69443	259.66904	571.8808	40.482681	606.98712	446.11142	93.025398	160.87572	0.57595605	0.42404398	0.93389112	0.066108905	0.99122036	0.72850752	371.01752	1.12202	0.051907178	4.4858623	1.4674824	1.0220206	328.21875
0	O=[N+]([O-])c1ccc([nH0]2[nH0]c([N+](=O)[O-])c([nH0]2)C)c([N+](=O)[O-])c1	123	10	0.5	1	5	3.1210001	8.5045376	908	33	11	27	53.323311	1.9749376	6	5	0.17857143	11	28	3	5	0.17857143	14	0	10.364822	5.2320509	5.32512	2.4880338	0	294.18298	21	0	9	0	0	0	6	6	0	0	22	15.731687	6.0080719	9.8074379	3.3770101	0	0.46827638	5.4594316	108	2.0602906	1.9364278	-1.9364278	0.18728192	0.20242865	53.21978	33.107128	0	6.6995511	6.6995511	6.6995511	17.890114	22.775534	4.0280342	0	0	0	67.862099	33.931049	0.47380054	0.5084635	0.40248382	0.52619946	0.49153653	0.12371563	119.83002	128.59671	101.79314	133.08237	124.31567	31.289217	1.937	-1.936	1.937	-1.936	0.1874032	0.20247933	0.47380054	0.5084635	0.40248382	0.52619946	0.49153653	0.12371563	119.83002	128.59671	101.79314	133.08237	124.31567	31.289217	0.1874032	0.20247933	17.355371	7.0507812	3.8548484	11.568439	4.5948629	2.4686613	2.531209	31.252758	12.307242	6.231041	2	0	0	0	7	18.842079	0	0	0	88.918037	140.8815	0	1.30032	0	56.236912	0	152.80502	2.7567475	0	0	55.686302	0	41.167431	6.6059198	21.256849	34.980064	152.80502	2.7567475	10.598163	52.929554	0	33.326015	168.17	0.99672329	252.91238	295.15012	1.5319999	1.0140666	-190.15657	-1092.2777	156.46928	-10.83306	10.83306	-2.53265	46.833012	12.560929	-14.375857	21.596416	0.16397496	-15.603767	2.1948171	3.1215334	0.89821315	7.1953406	35.972275	1.0980514	-190.70609	-1091.25	136.05922	-10.95402	10.95402	-2.70327	1.3481752	3824.6382	3.6056736	0.58118325	-168.37662	-1056.7223	81.27813	-11.03576	11.03576	-2.7708001	456.02029	207.63219	248.38811	198.72733	257.29297	402.18356	480.87936	40.755909	78.695808	0.4553135	0.5446865	0.43578613	0.56421387	0.88194221	1.0545131	258.46323	1.3540245	0.014352287	3.2263103	1.6716927	0.38651529	217.26562
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCCc1ccccc1	123	13	0.46153846	0.85714287	7	3.5687275	8.848238	1555	33	12	39	67.162796	1.722123	15	8	0.2	12	40	3	8	0.2	25	0	12.675791	9.2401228	7.2314758	5.2462878	0	329.31198	24	0	16	0	0	0	3	5	0	0	25	17.526733	10.664926	11.469234	7.0075679	0	0.42571631	5.643856	116	1.7220026	2.0596628	-2.0596628	0.13512461	0.17088662	63.294449	56.642601	0	8.6190128	0	26.348633	0	19.611166	61.274521	0	0	0	81.429016	0.13689101	0.65995777	0.51189029	0.25701684	0.34004223	0.48810974	0.083025403	209.44174	162.4516	81.56591	107.91454	154.90469	26.348633	2.059	-2.0610001	2.059	-2.0610001	0.13501699	0.17079088	0.65995777	0.51189029	0.25701684	0.34004223	0.48810974	0.083025403	209.44174	162.4516	81.56591	107.91454	154.90469	26.348633	0.13501699	0.17079088	20.313601	10.222222	6.6824455	14.373448	7.1148119	4.596086	4.2610159	45.471893	20.528105	8.6006327	1	0	0	1	15	13.566921	0	0	5.6825762	190.8576	94.210732	0	2.8655701	18.01075	19.430016	0	120.30959	30.233366	18.868406	0	141.14548	18.868406	5.513495	8.6847	38.033447	0	119.88077	6.37115	5.513495	178.88228	23.698362	0	120.74	0.80945742	317.35629	406.83054	3.5039999	4.9854884	-193.88724	-1229.0378	15.02436	-9.60571	9.60571	-2.0541601	51.501659	7.8583555	-12.028329	38.515842	0.048015743	-11.222677	1.9981856	4.2921934	0.5152393	-1.2109323	50.54417	4.761116	-194.35379	-1214.6104	41.539249	-9.4979801	9.4979801	-2.0278101	1.0230653	7288.6616	4.7045722	4.9405851	-176.74738	-1200.1042	-10.93042	-9.74125	9.74125	-2.10041	579.2323	307.72659	271.50574	377.88358	201.34875	633.60907	559.5733	36.220867	74.035751	0.53126627	0.46873373	0.6523869	0.34761313	1.0938772	0.96606022	341.47711	1.1280222	0.063064396	4.2438126	1.6886321	1.0657327	291.9375
0	O=C(NC1Cc2ccccc21)C	123	7	0.42857143	0.75	4	2.6096692	6.8331542	203	13	6	23	32.768898	1.4247346	11	3	0.125	6	24	1	3	0.125	17	0	7.0021062	6.0938582	4.1206264	3.3778272	0	161.20399	12	0	10	0	0	0	1	1	0	0	13	8.552042	6.8449349	5.7708569	4.3770099	0	0.68129086	4.7004399	62	1.8244798	0.92449337	-0.92449337	0.23615223	0.37768951	40.074608	24.472891	0	8.6190128	12.949531	0	0	13.118393	49.019615	0	0	0	13.566921	0.13689101	0.83543038	0.46828118	0.084613442	0.16456962	0.53171879	0.079956174	135.30452	75.84182	13.703812	26.653343	86.116043	12.949531	0.92400002	-0.92400002	0.92400002	-0.92400002	0.23593074	0.37770563	0.83543038	0.46828118	0.084613442	0.16456962	0.53171879	0.079956174	135.30452	75.84182	13.703812	26.653343	86.116043	12.949531	0.23593074	0.37770563	8.5917158	3.3950617	1.7013233	6.3585672	2.4361072	1.1912398	1.2908459	26.836723	13.643277	4.8022165	1	0	0	1	9	13.566921	0	0	5.6825762	119.56755	12.949531	0	1.51537	18.01075	5.2587838	23.862217	0	6.37115	18.868406	0	70.572739	3.9819686	33.326015	4.6814699	23.862217	0	18.01075	10.353119	0	89.441139	5.2587838	33.326015	29.1	0.70041031	161.95786	230.15652	1.358	3.5150185	-84.889618	-438.72107	19.81085	-9.3770599	9.3770599	0.39996001	26.873137	7.1377549	-2.3473325	14.69928	0.005158471	-1.8215166	-0.74166375	2.0568502	0.084087044	3.7157567	17.046612	3.0912399	-85.108994	-437.9744	4.2491202	-9.3001699	9.3001699	0.17359	0.4866823	1100.2839	2.6125493	3.3536339	-78.452423	-428.02576	7.8509498	-9.50453	9.50453	0.22657	373.38913	248.99902	124.39011	334.82199	38.567142	230.0751	114.93647	124.60891	115.13863	0.66686201	0.33313802	0.89671057	0.1032894	0.61618048	0.30781952	198.17563	0.96983039	0.094291717	2.5890992	1.3935468	0.79503357	166.21875
0	O=C(Nc1ccccc1N=Nc1ccccc1)C	123	10	0.5	1	5	3.1486831	8.0286398	666	22	12	31	47.416512	1.529565	13	5	0.15625	12	32	2	6	0.1875	18	0	9.9988279	8.1961527	5.5893717	4.2380338	0	239.278	18	0	14	0	0	0	3	1	0	0	19	12.794683	9.6733618	8.7540197	6.0436769	0	0.52150291	5.2479277	86	1.7483493	1.3323116	-1.3323116	0.16676559	0.24362513	31.543835	51.787575	6.6995511	8.6190128	12.949531	0	0	49.019615	61.274521	18.842079	0	0	13.566921	0.13689101	0.89524686	0.56139088	0.053858817	0.10475315	0.43860915	0.050894335	227.78619	142.84003	13.703812	26.653343	111.59951	12.949531	1.332	-1.335	1.332	-1.335	0.16666667	0.24344569	0.89524686	0.56139088	0.053858817	0.10475315	0.43860915	0.050894335	227.78619	142.84003	13.703812	26.653343	111.59951	12.949531	0.16666667	0.24344569	14.409972	7.5555553	4.8979592	9.586792	4.89325	3.1092246	2.6061428	37.410309	17.149691	7.1397333	3	0	0	1	10	32.409	0	0	5.6825762	171.68491	33.048183	0	4.0604	0	23.269535	23.862217	0	0	33.326015	0	158.78867	0	41.596256	7.1363702	23.862217	33.326015	0	0	26.280993	158.78867	5.2587838	33.326015	53.82	0.71605474	254.43953	334.16159	3.201	2.4729297	-126.20036	-760.55139	70.112579	-8.86483	8.86483	-0.30787	56.931782	13.200624	-2.6589174	32.756474	0.022546494	-1.3351293	-0.010550477	3.3505063	0.4082427	7.6121807	35.41539	2.1983244	-126.42355	-759.73444	54.278099	-8.8189697	8.8189697	-0.37077999	0.52782112	2791.3188	3.4154925	2.4769235	-114.37094	-742.31091	52.86499	-8.7982903	8.7982903	-0.40123001	477.82434	278.32553	199.49883	425.50604	52.318306	370.72961	266.33093	78.826706	104.39867	0.58248502	0.41751498	0.89050722	0.10949276	0.77587003	0.55738252	271.40732	0.99330556	0.041073792	3.3368914	1.9236574	0.67627674	240.89062
0	[S+2]([O-])([O-])(Oc1ccc2CC3(CCC(CC3)c3ccc(cc3)C(C)(C)C)Cc2c1)C(F)(F)F	123	17	0.47058824	0.8888889	9	3.9040563	9.6585388	3344	55	12	61	95.287346	1.5620877	29	8	0.125	12	64	0	8	0.125	52	0	19.444826	15.861443	12.419336	9.5358934	1	466.564	32	0	25	0	3	0	0	3	0	1	35	23.363596	17.15649	14.780336	11.268535	0	0.3597711	6.129283	182	1.267053	1.9307234	-1.9307234	0.36303952	0.13168165	102.29701	29.857702	0	11.512783	0	0	11.021564	61.042038	177.75327	0	0	32.016521	4.945097	0	0.8885268	0.64063072	0.085868195	0.11147318	0.35936928	0.025604986	382.4628	275.75693	36.96162	47.983185	154.68906	11.021564	1.932	-1.931	1.932	-1.931	0.36283645	0.13153806	0.8885268	0.64063072	0.085868195	0.11147318	0.35936928	0.025604986	382.4628	275.75693	36.96162	47.983185	154.68906	11.021564	0.36283645	0.13153806	25.103674	8.8966837	5.4820414	22.24687	7.8522248	4.8245945	5.458982	70.313995	43.704002	12.046256	2	0	0	0	27	32.016521	0	0	0	351.52594	24.916399	0	6.6552401	8.545414	54.296364	8.583149	0	12.7423	37.736813	4.4107962	123.50229	75.473625	150.10181	11.82368	48.171688	53.425755	6.1246753	22.396524	0	236.71272	0	108.5612	43.369999	0.78790867	430.44598	592.15491	7.71276	4.3180962	-269.366	-2100.928	-232.55634	-9.2556896	9.2556896	-2.3808801	93.770432	17.063074	1.4881927	58.659306	0.059329685	-2.7524202	0.92757505	8.992218	4.979136	8.0689306	57.171112	7.1392245	-270.34256	-2074.958	-67.60688	-9.3590298	9.3590298	-3.7402599	1.059793	14867.309	5.6449561	4.0162592	-251.42934	-2055.5315	-238.48872	-9.4284	9.4284	-1.70623	720.54016	404.76813	315.77203	639.03302	81.507126	782.01202	609.7558	88.996101	172.25624	0.56175649	0.43824348	0.88688052	0.11311948	1.0853136	0.84624815	462.22836	1.0949796	0.050559431	5.1129675	1.8253744	1.1496725	426.09375
0	O=C(Oc1ccc(OC(=O)C)c2ccccc12)C	123.5	9	0.44444445	0.80000001	5	2.9442103	8.0557613	595	26	10	30	42.884197	1.4294733	12	6	0.19354838	11	31	2	6	0.19354838	18	0	10.097095	8.4641018	5.4627786	4.2380338	1	244.24599	18	0	14	0	0	0	0	4	0	0	19	13.120955	9.7067423	8.575387	5.7876935	0	0.52150291	5.2479277	90	2.0196881	1.3654912	-1.3654912	0.19334653	0.2030862	67.504753	42.509354	0	0	0	29.416998	0	24.509808	49.019615	0	0	0	32.141354	0	0.74884588	0.43113002	0.13113467	0.25115415	0.56887001	0.12001947	183.54353	105.67078	32.141354	61.558353	139.43111	29.416998	1.364	-1.364	1.364	-1.364	0.19354838	0.20307918	0.74884588	0.43113002	0.13113467	0.25115415	0.56887001	0.12001947	183.54353	105.67078	32.141354	61.558353	139.43111	29.416998	0.19354838	0.20307918	14.409972	6.43787	3.75	10.168867	4.4408741	2.54337	2.5088143	35.849518	18.866484	6.7232127	2	0	0	0	10	27.133842	0	0	0	158.08495	51.341549	0	2.6903999	21.999775	15.490929	47.724434	0	0	0	0	111.00504	0	77.138885	6.6566	47.724434	21.999775	0	10.486856	5.1459289	105.85911	15.490929	66.652031	52.599998	0.75785881	245.10188	322.2843	2.99	6.0735555	-140.4296	-834.77954	-106.71021	-8.9216299	8.9216299	-0.85731	59.115147	14.43369	-4.1376538	31.986296	0.042604465	-2.2512896	-0.34982312	5.0279999	0.073808819	7.9743791	36.123947	5.5594878	-140.82626	-826.85992	-115.14441	-8.8016596	8.8016596	-0.92989999	0.92437303	2425.5696	3.1513245	5.7404056	-130.86307	-819.95953	-118.21566	-9.0047703	9.0047703	-0.91737002	455.44226	287.0289	168.41336	354.47507	100.9672	391.50742	229.71582	118.61554	161.7916	0.63022017	0.36977983	0.77830958	0.22169045	0.85962033	0.50437969	261.42667	1.0545601	0.076436616	2.9114161	1.8317691	0.80492419	231.60938
0	O1C=2CCCCC=2C(=Cc2ccc(OC)cc2)C=2CCCCC1=2	123.5	11	0.45454547	0.83333331	6	3.2250006	8.763216	1156	38	6	47	56.78791	1.2082534	24	3	0.059999999	6	50	3	4	0.079999998	41	0	13.860102	13.043606	8.8335514	7.8129311	0	308.42099	23	0	21	0	0	0	0	2	0	0	26	15.648053	14.23384	11.347668	9.4158163	0	0.46357921	5.7004399	124	1.4458171	1.1952873	-1.1952873	0.063456416	0.29106972	93.243835	59.498646	0	0	0	0	0	115.20937	24.509808	0	0	0	0	5.0075121	0.98316628	0.4865267	0.016833719	0.016833719	0.51347327	0	292.46167	144.7267	5.0075121	5.0075121	152.74248	0	1.193	-1.196	1.193	-1.196	0.063704945	0.29096991	0.98316628	0.4865267	0.016833719	0.016833719	0.51347327	0	292.46167	144.7267	5.0075121	5.0075121	152.74248	0	0.063704945	0.29096991	16.467455	7.4861112	3.52	13.250731	5.9603038	2.7801147	3.4338431	54.567032	30.068968	9.2862959	0	0	0	0	18	0	0	0	0	250.00302	30.38307	0	5.7649999	10.999887	0	10.999887	0	3.185575	55.427448	0	70.572739	168.59042	5.2434282	9.3044004	10.999887	10.999887	0	28.472584	0	221.51997	17.643185	35.383869	18.459999	0.67453194	297.46918	457.23703	4.6680002	1.7359393	-158.68192	-1215.9851	-33.421021	-7.8976998	7.8976998	0.17212	68.310982	18.056868	-0.98144788	51.21843	0.11919832	-4.9093151	-0.19932115	6.1623988	8.4358425	-7.0465946	52.199879	1.3397545	-159.09344	-1204.1804	-41.137859	-8.1164703	8.1164703	0.060550001	0.59042799	4496.9414	3.8184459	1.5288119	-149.37543	-1199.725	-32.4814	-8.0486403	8.0486403	0.04538	565.87732	442.68478	123.1925	551.33112	14.546156	528.12292	147.33824	319.49228	380.7847	0.78229821	0.21770181	0.97429448	0.025705496	0.93328172	0.26037136	347.38577	0.94089061	0.067044437	3.5717285	2.1688976	0.92482555	327.79688
0	O=[N+]([O-])c1ccc2oc(CCC(=O)C)c(c2c1)c1oc(C)cc1	123.5	10	0.5	1	5	3.1473367	8.7820454	1146	34	14	38	59.721378	1.5716152	15	7	0.175	15	40	2	7	0.175	23	0	12.78942	10.300965	7.2151999	5.6058245	1	313.30899	23	0	17	0	0	0	1	5	0	0	25	16.560114	11.568549	10.952397	7.2540202	0	0.45137304	5.643856	122	1.7339704	1.7937285	-1.7937285	0.15160412	0.25636679	86.774834	27.563503	42.292599	0	0	6.6995511	0	74.260063	0	0	0	0	47.497971	5.0075121	0.79591233	0.43697786	0.18099345	0.2040877	0.56302214	0.023094254	230.89101	126.76555	52.505482	59.205032	163.33049	6.6995511	1.798	-1.7920001	1.798	-1.7920001	0.1512792	0.25669643	0.79591233	0.43697786	0.18099345	0.2040877	0.56302214	0.023094254	230.89101	126.76555	52.505482	59.205032	163.33049	6.6995511	0.1512792	0.25669643	17.811199	7.4861112	3.9837031	12.396849	5.1168327	2.6855645	2.7579391	45.031895	22.444105	8.40273	1	0	0	0	12	13.566921	0	0	0	177.92148	87.93071	0	4.4309902	0	12.773228	23.862217	50.935009	10.897642	37.883099	0	104.25949	18.868406	69.408775	8.4309397	49.962524	0	50.935009	10.897642	18.800318	125.95274	5.6876111	66.652031	89.169998	0.78622621	290.09604	398.49725	2.904	5.2698698	-181.53838	-1217.9323	-22.70787	-8.8650398	8.8650398	-1.20662	28.538446	6.9343719	-8.1970291	17.98102	0.040150728	-6.1304173	0.64701021	2.2913592	0.46989882	0.64453501	26.178049	4.849411	-182.06786	-1209.2325	-43.860481	-8.9758301	8.9758301	-1.3798701	0.96315664	4120.4829	3.6264994	5.2532196	-167.88425	-1195.9418	-57.633091	-8.9524298	8.9524298	-1.23737	536.97815	323.1759	213.80222	410.92081	126.05733	581.07025	383.13358	109.37369	197.93671	0.60184187	0.39815816	0.76524681	0.23475318	1.0821116	0.71349943	326.43146	1.0794452	0.15042624	2.9115381	2.206655	1.1292349	290.25
0	O=C(OC)c1cc2cc3CCc3cc2cc1C(=O)OC	123.5	9	0.44444445	0.80000001	5	2.957736	8.376399	760	33	10	34	47.670769	1.4020814	14	6	0.16666667	11	36	2	6	0.16666667	23	0	11.356607	9.7236147	6.3995008	4.7665076	0	270.284	20	0	16	0	0	0	0	4	0	0	22	14.275657	10.861443	9.6345606	6.2491498	0	0.49991596	5.4594316	108	1.7351848	1.4968151	-1.4968151	0.19663978	0.21027431	67.056862	47.070938	0	0	0	29.416998	0	50.746593	24.509808	0	0	0	27.133842	5.0075121	0.75469148	0.42797744	0.12808251	0.24530855	0.57202256	0.11722603	189.3842	107.39776	32.141354	61.558353	143.5448	29.416998	1.498	-1.4960001	1.498	-1.4960001	0.19626169	0.2105615	0.75469148	0.42797744	0.12808251	0.24530855	0.57202256	0.11722603	189.3842	107.39776	32.141354	61.558353	143.5448	29.416998	0.19626169	0.2105615	14.917356	6.0117188	2.72	10.935167	4.3286047	1.9328746	2.3667006	40.703102	21.052898	7.458045	2	0	0	0	14	27.133842	0	0	0	179.41907	34.424511	0	2.5115399	0	15.490929	21.999775	0	60.466732	108.50455	0	75.718666	0	0	7.4035001	69.724205	0	0	12.7423	5.1459289	108.30955	15.490929	70.767738	52.599998	0.75657547	250.94255	357.24658	3.322	4.1219568	-152.69725	-957.05756	-86.775497	-9.2178297	9.2178297	-0.74611998	68.685722	12.30413	-2.1551089	38.64061	0.044621941	-3.110527	-0.1687922	3.9744782	0.21388371	13.890672	40.795719	3.7535145	-153.1284	-950.62317	-104.57303	-9.1352797	9.1352797	-0.83342999	0.27081716	3239.1531	3.4618287	3.9523041	-142.44012	-940.88947	-95.801491	-9.2493801	9.2493801	-0.82682002	502.06671	343.92532	158.14139	438.92255	63.14415	515.20013	236.57951	185.78394	278.62064	0.6850192	0.31498083	0.87423158	0.12576845	1.0261587	0.47121131	286.7865	1.0589639	0.029500838	3.4364927	2.1428359	0.59024537	255.23438
0	Brc1ccccc1c1oc(cc1)C=C(C#N)C(=O)OCC	123.5	12	0.5	1	6	3.3371518	8.4730759	1013	29	11	33	54.690567	1.65729	12	7	0.20588236	11	34	2	8	0.23529412	20	1	12.884479	9.248559	7.08325	4.772491	0	346.17999	21	1	16	0	0	0	1	3	0	0	22	15.242276	10.828063	10.151397	6.5648446	0	0.46827638	5.4594316	102	1.8162293	1.5560321	-1.5560321	0.19554511	0.29263875	29.51181	53.339767	39.425083	0	0	0	14.708499	99.137238	36.764713	0	17.742489	0	13.566921	5.0075121	0.89235932	0.55697489	0.06007177	0.10764068	0.44302514	0.04756891	275.92111	172.21887	18.574432	33.282932	136.98515	14.708499	1.556	-1.556	1.556	-1.556	0.19537275	0.29241645	0.89235932	0.55697489	0.06007177	0.10764068	0.44302514	0.04756891	275.92111	172.21887	18.574432	33.282932	136.98515	14.708499	0.19537275	0.29241645	17.355371	8.5850182	4.7333822	13.288385	6.4786372	3.5323589	4.0995536	42.717518	19.858484	8.4776239	2	0	0	0	14	31.30941	0	0	0	232.72003	36.633049	0	4.2524838	0	7.7454643	34.862103	68.587364	5.4488211	12.692922	0	117.54861	17.643185	79.280106	8.2791004	44.36945	31.059357	0	25.236143	11.689501	105.85911	46.314907	79.280106	63.23	0.87851655	309.20404	394.0506	3.5880001	6.0647407	-161.84808	-966.4256	0.03029	-9.1345596	9.1345596	-1.43347	41.361187	9.3289118	-3.8865762	27.108587	0.02673322	-1.8545984	0.2820594	2.7633286	0.31883943	1.8515674	30.995163	6.2295175	-161.91805	-960.63379	-16.246429	-9.1243896	9.1243896	-1.3537199	0.41086659	6028.3867	4.1730113	6.0076566	-150.65466	-949.34399	0.84429002	-9.1819201	9.1819201	-1.48704	562.32996	290.90613	271.42383	523.86267	38.4673	452.64993	422.33548	19.482304	30.314465	0.51732284	0.48267716	0.931593	0.068406992	0.80495435	0.75104564	325.84235	1.1875178	0.041528679	4.0978217	1.8270693	0.83507812	291.51562
0	O=C(OCC)C(C#N)=Cc1oc(cc1)c1ccc(C)cc1	123.5	13	0.46153846	0.85714287	7	3.4097409	8.4625826	1041	28	11	36	53.272186	1.4797829	15	8	0.21621622	11	37	2	9	0.24324325	23	1	11.920517	10.248559	6.5952864	5.2665076	0	281.311	21	0	17	0	0	0	1	3	0	0	22	15.242276	11.828063	10.134561	7.1253581	0	0.46827638	5.4594316	102	1.7683405	1.5958706	-1.5958706	0.19066361	0.28535554	40.055759	53.339767	39.425083	0	0	0	14.708499	62.005161	51.228157	0	17.742489	0	13.566921	5.0075121	0.88796622	0.5034017	0.062523477	0.11203381	0.49659833	0.049510337	263.79642	149.55025	18.574432	33.282932	147.52911	14.708499	1.595	-1.595	1.595	-1.595	0.19059561	0.28526646	0.88796622	0.5034017	0.062523477	0.11203381	0.49659833	0.049510337	263.79642	149.55025	18.574432	33.282932	147.52911	14.708499	0.19059561	0.28526646	17.355371	8.5850182	5	11.686142	5.6550326	3.2380805	3.1469295	43.427895	21.848104	8.1794567	2	0	0	0	14	31.30941	0	0	0	218.45996	36.633049	0	3.7251041	0	7.7454643	34.862103	68.587364	8.6343956	12.692922	0	114.4935	17.643185	66.652031	7.9103999	44.36945	31.059357	0	28.421717	8.6343956	105.85911	46.314907	66.652031	63.23	0.72225058	297.07935	389.49222	3.0899999	6.0577593	-153.88846	-951.27057	-16.72274	-8.7698202	8.7698202	-1.4524699	38.447163	9.4112835	-4.1753902	28.958158	0.001661606	-2.1060274	0.20754914	2.8738494	0.57950181	-3.0053401	33.133549	5.6607776	-154.24687	-944.58582	-28.49474	-8.79953	8.79953	-1.40317	0.24663414	5248.1929	4.3192821	5.9798355	-142.49449	-933.05536	-19.513109	-8.8561296	8.8561296	-1.52038	557.00269	336.97742	220.02527	520.159	36.843674	537.479	350.94031	116.95216	186.5387	0.60498345	0.39501652	0.93385369	0.066146314	0.96494865	0.63005137	320.2475	1.0012181	0.014334105	4.4939113	1.900939	0.53803408	280.96875
0	S=C(N)NCc1ccccc1.O=C(O)C1CCC(OC1(C)C)(C)C(O)(C)C	123.5	7	0.42857143	0.75	4	2.6435244	8.2608833	569	38	6	59	90.637375	1.5362267	32	13	0.22033899	6	59	2	13	0.22033899	51	0	17.59844	13.585422	9.4175758	6.8533888	0	396.552	27	0	20	0	0	0	2	4	0	1	27	20.880468	14.466255	12.283311	7.8585548	0	0.38094658	5.7548876	134	0.0000000135	2.499228	-2.499228	0.10621466	0.15456115	107.03082	21.326929	57.24155	0	20.648346	14.708499	0	126.51618	61.274521	0	0	0	13.703812	24.689957	0.83506167	0.50584638	0.085865088	0.1649383	0.49415359	0.079073213	373.38998	226.18446	38.393768	73.75061	220.95615	35.356846	2.5009999	-2.497	2.5009999	-2.497	0.10595762	0.1545855	0.83506167	0.50584638	0.085865088	0.1649383	0.49415359	0.079073213	373.38998	226.18446	38.393768	73.75061	220.95615	35.356846	0.10595762	0.1545855	25.037037	10.15625	7.7355371	22.66254	9.1562958	6.9532304	7.6853676	64.845375	38.996624	10.98563	5	0	0	5	18	33.888268	0	0	23.425066	282.4183	27.875124	40.700764	2.8640001	76.293167	8.0299854	34.862103	25.385227	7.5963712	0	0	88.215919	37.736813	230.26169	11.04997	34.862103	25.385227	47.806774	3.185575	32.897186	144.3923	8.0299854	211.8221	136.89999	0.72725135	447.14059	545.27502	3.0020001	6.9626694	-212.16882	-1731.5046	-167.83623	-8.3214903	8.3214903	0.077239998	80.083641	15.999866	-6.8563375	36.640148	0.016213592	5.7004161	1.0631529	7.4991164	3.6245093	18.865147	43.496483	5.7450361	-214.319	-1711.5817	-119.40675	-8.71735	8.71735	-0.067539997	0.50087327	8942.5361	4.7487607	7.3043761	-197.27078	-1704.2284	-153.8831	-8.5662403	8.5662403	-0.45686999	678.66058	484.60623	194.05434	596.79132	81.86924	1212.0002	484.55368	290.55191	727.44653	0.71406275	0.28593725	0.87936646	0.12063356	1.7858709	0.71398532	461.41602	0.99573636	0.086069196	4.5512204	1.6663728	1.3352166	398.25
0	O=C(OC1Cc2ccccc21)c1ccc(OC)cc1	123.5	12	0.5	1	6	3.2934899	8.1599693	780	26	12	33	44.40715	1.3456712	14	5	0.14285715	12	35	1	5	0.14285715	22	0	10.628004	9.4032593	6.2055173	4.9491944	0	254.28499	19	0	16	0	0	0	0	3	0	0	21	13.242276	10.828063	9.2751884	6.7659864	0	0.51875818	5.3923173	100	1.435508	1.3554351	-1.3554351	0.21718653	0.25667915	44.438282	64.54808	0	0	0	14.708499	0	53.436695	49.019615	0	0	0	13.566921	5.0075121	0.86399895	0.49455693	0.07589902	0.13600102	0.5054431	0.060102005	211.44267	121.03075	18.574432	33.282932	123.69486	14.708499	1.357	-1.354	1.357	-1.354	0.21665439	0.25701624	0.86399895	0.49455693	0.07589902	0.13600102	0.5054431	0.060102005	211.44267	121.03075	18.574432	33.282932	123.69486	14.708499	0.21665439	0.25701624	13.959184	6.1854935	3.0295858	10.124633	4.3990541	2.1216471	2.3441477	39.9011	20.094898	7.3225322	1	0	0	0	14	13.566921	0	0	0	193.01901	28.17453	0	3.2448699	10.999887	7.7454643	10.999887	0	33.418941	54.252274	0	141.14548	6.4686494	5.2434282	7.1407499	34.862103	10.999887	0	21.268803	0	160.01389	7.7454643	35.383869	35.529999	0.72618401	244.7256	350.16605	3.618	5.3068438	-138.75317	-868.59247	-20.44006	-9.4785604	9.4785604	-0.28235	71.696182	20.678846	0.34070346	38.161186	0.070805609	-4.2273188	-0.15803593	3.1947896	0.2105758	9.7485905	37.820484	5.0270286	-139.11189	-862.17987	-40.512081	-9.3681698	9.3681698	-0.42570999	0.78976315	2878.699	3.3646336	4.8721194	-129.6635	-853.96582	-33.264709	-9.5627298	9.5627298	-0.35663	484.38535	305.88382	178.50154	419.43591	64.949425	415.08432	241.69109	127.38226	173.39323	0.63148856	0.36851144	0.86591375	0.13408627	0.85692996	0.49896449	280.76199	1.0130246	0.15334706	3.2044485	1.541823	1.2548478	251.01562
0	S=C(Nc1ccccc1C)C(=O)c1ccccc1	123.5	10	0.5	1	5	3.0940723	8.0325317	641	25	12	31	46.87101	1.511968	13	5	0.15625	12	32	2	5	0.15625	18	0	10.829145	8.6961527	6.0545306	4.7380338	0	255.341	18	0	15	0	0	0	1	1	0	1	19	12.957819	10.250712	8.6815405	6.7103434	0	0.52150291	5.2479277	88	1.8097804	1.1305748	-1.1305748	0.17010926	0.25352812	30.379862	38.388474	40.003525	8.458519	0	0	0	33.211121	98.03923	0	0	0	13.703812	0	0.94773221	0.55287075	0.052267808	0.052267808	0.44712925	0	248.48073	144.95416	13.703812	13.703812	117.23038	0	1.13	-1.1289999	1.13	-1.1289999	0.1699115	0.25420725	0.94773221	0.55287075	0.052267808	0.052267808	0.44712925	0	248.48073	144.95416	13.703812	13.703812	117.23038	0	0.1699115	0.25420725	14.409972	6.9632001	3.9958377	10.69199	5.0678072	2.8667641	3.0102744	39.870308	16.96969	7.7309265	2	0	0	1	12	44.951431	0	0	5.6825762	176.10197	23.833683	0	3.38922	0	24.411711	0	0	30.233366	0	0	158.78867	0	81.274788	7.8173199	23.862217	0	0	6.37115	20.767498	158.78867	6.40096	78.518044	61.189999	0.73132014	262.18454	349.15079	2.8989999	4.4743328	-122.26201	-763.67883	48.036579	-8.5931702	8.5931702	-0.67749	70.206078	9.1180887	1.4371846	40.682659	0.36870372	-1.9817601	1.1632792	3.1827414	0.37722126	15.690603	39.245472	4.1218166	-123.9136	-758.79889	48.520779	-9.0650196	9.0650196	-0.69121999	0.5357725	2942.7466	3.3948154	4.9927373	-113.50321	-743.74695	51.836849	-8.7496901	8.7496901	-1.1047601	482.40689	286.23761	196.16928	454.31927	28.08762	323.44849	221.47511	90.068329	101.97338	0.59335309	0.40664694	0.9417761	0.058223918	0.67048895	0.45910439	281.8916	1.0087546	0.043719687	3.4911952	1.6138414	0.72998285	253.125
0	O=C1N2C=CC(C)=CC2=Cc2ccccc12	123.5	8	0.5	1	4	2.6758657	7.719099	395	27	6	27	37.025246	1.3713053	11	1	0.034482758	6	29	4	1	0.034482758	19	0	8.9742641	8.1188021	5.2635961	4.3540592	0	209.248	16	0	14	0	0	0	1	1	0	0	18	11.120955	9.5436058	7.7540202	6.1017551	0	0.58587331	5.1699252	88	1.7654662	0.97931147	-0.97931147	0.26901814	0.28963998	31.750612	40.822639	0	0	0	12.949531	0	72.184372	36.764713	0	0	0	13.566921	0	0.87254083	0.58890945	0.065213419	0.12745917	0.41109055	0.062245753	181.52234	122.51601	13.566921	26.516451	85.522781	12.949531	0.97799999	-0.98100001	0.97799999	-0.98100001	0.26891616	0.2895005	0.87254083	0.58890945	0.065213419	0.12745917	0.41109055	0.062245753	181.52234	122.51601	13.566921	26.516451	85.522781	12.949531	0.26891616	0.2895005	11.111111	4.3491125	1.9660494	7.2532282	2.7490432	1.2128021	1.2462149	33.876724	14.963277	6.2988825	1	0	0	0	12	13.566921	0	0	0	166.99304	19.649082	0	2.9568999	0	8.3830976	0	0	30.233366	5.9423227	0	123.07346	17.643185	33.326015	6.3485498	23.862217	3.1243138	0	12.313473	0	123.07346	22.901968	33.326015	20.309999	0.70243889	208.03879	297.88782	2.5409999	2.8908639	-107.10896	-633.38464	31.647779	-7.8959899	7.8959899	-0.59938997	48.826797	3.0635083	-0.18961494	41.516605	0.000167638	-2.5914304	1.1171359	3.4174631	0.034097232	-0.28808221	41.706219	2.2975352	-107.26197	-630.16992	22.295759	-7.9351902	7.9351902	-0.70336002	0.52509046	1822.9684	2.9516096	2.7858214	-99.016319	-618.54901	15.81146	-7.9709501	7.9709501	-0.76525003	414.8555	236.04242	178.81308	376.39597	38.459534	230.84949	175.41562	57.229347	55.433865	0.56897503	0.43102497	0.90729415	0.092705853	0.55645758	0.4228355	227.77237	0.94116747	0.005762047	3.1850891	1.555058	0.24177422	222.32812
0	O=C1Nc2cc(ccc2CC1)CCC(=O)OCC	123.5	11	0.45454547	0.83333331	6	3.2371359	8.0036659	679	24	6	35	51.980183	1.4851481	17	6	0.16666667	6	36	2	6	0.16666667	28	0	10.49233	8.7675848	6.2604017	4.859354	1	247.29399	18	0	14	0	0	0	1	3	0	0	19	12.957819	9.5436058	8.6858721	5.8064265	0	0.52150291	5.2479277	88	1.726959	1.4738925	-1.4738925	0.17807573	0.2211026	71.021423	36.278225	0	8.6190128	12.949531	14.708499	0	52.822289	24.509808	0	0	0	27.133842	2.6406472	0.77089608	0.42725861	0.11877333	0.22910391	0.57274139	0.11033057	193.25075	107.10658	29.774488	57.432518	143.57669	27.65803	1.472	-1.474	1.472	-1.474	0.17798913	0.22116689	0.77089608	0.42725861	0.11877333	0.22910391	0.57274139	0.11033057	193.25075	107.10658	29.774488	57.432518	143.57669	27.65803	0.17798913	0.22116689	14.409972	6.9632001	4.2666669	11.232744	5.3418999	3.2346652	3.3335664	39.48148	23.076519	6.9571238	2	0	0	1	11	27.133842	0	0	5.6825762	166.54347	36.861336	0	2.0669401	0	31.014997	58.724319	20.926258	6.37115	37.736813	0	52.929554	37.736813	36.082764	6.8346701	58.724319	0	0	6.37115	20.767498	128.40317	33.930508	33.326015	55.400002	0.72794878	250.68327	339.71344	1.5599999	5.7336197	-138.58192	-839.25537	-117.89239	-9.0183201	9.0183201	-0.18585999	36.246159	9.8987608	-3.6616535	25.949463	0.29667225	-4.9655552	0.2573489	2.2509687	0.29349291	-2.4070523	29.611116	5.2688532	-138.99307	-832.89429	-112.39204	-9.0428305	9.0428305	-0.43368	1.0788414	3717.5156	3.8772125	5.3081036	-128.58336	-823.93054	-122.20218	-8.9164801	8.9164801	-0.29701	490.52444	327.31479	163.20963	376.5274	113.99702	481.8074	240.57098	164.10518	241.2364	0.66727525	0.33272478	0.76760173	0.23239826	0.98222911	0.49043632	279.12241	1.0194407	0.034793511	3.7412417	1.4593997	0.69785452	242.57812
0	Brc1ccc(N2C(=O)C3ON=C(C(=O)c4ccc(OC)cc4)C3C2=O)cc1	123.5	15	0.46666667	0.875	8	3.5200145	9.2068062	1859	47	12	40	70.451141	1.7612786	13	5	0.11627907	12	43	4	5	0.11627907	27	0	15.673132	10.773502	8.8615217	5.342093	0	429.22598	27	1	19	0	0	0	2	5	0	0	30	19.129028	12.430357	13.007239	7.2659864	0	0.41024774	5.9068904	148	1.423999	2.1641352	-2.1641352	0.12339192	0.16076256	33.723789	66.342705	6.6995511	4.9049287	21.408051	12.949531	0	98.03923	43.624847	10.885262	0	5.9023595	40.700764	2.503756	0.75994217	0.57999724	0.14123966	0.24005786	0.42000273	0.09881819	264.22031	201.65622	49.106876	83.464462	146.02855	34.357582	2.165	-2.1630001	2.165	-2.1630001	0.12332564	0.16088766	0.75994217	0.57999724	0.14123966	0.24005786	0.42000273	0.09881819	264.22031	201.65622	49.106876	83.464462	146.02855	34.357582	0.12332564	0.16088766	20.280001	8.3935947	3.7732427	16.038336	6.5742388	2.9342201	3.9051797	51.368309	24.187691	10.015959	4	0	0	0	14	51.586025	0	0	0	220.87904	64.621315	0	2.6580999	14.124202	18.961926	65.411842	0	31.458588	54.78373	0	144.20058	0	53.954269	10.04815	82.805412	30.39975	7.53511	14.897653	5.811852	141.14548	18.961926	81.337959	85.269997	0.91886282	347.68478	467.12741	2.822	4.2848077	-215.72203	-1479.1593	14.80512	-9.3898296	9.3898296	-0.83551002	100.66138	42.719116	-5.5926251	42.724689	0.17541404	-4.1117682	0.049871862	5.1523895	0.74882376	9.8399019	48.317314	3.9979377	-215.99615	-1469.1542	-34.846748	-9.4419804	9.4419804	-0.73434001	0.50697255	9854.4648	4.7915225	3.9851396	-199.15405	-1451.1237	-17.78433	-9.4954395	9.4954395	-0.85986	611.53119	278.71863	332.81259	488.1062	123.425	603.42584	719.8736	54.09396	116.44779	0.45577171	0.54422832	0.79817057	0.20182943	0.98674577	1.1771657	369.22067	1.2670294	0.12456254	3.911973	1.8439395	1.380669	338.76562
0	BrC1C(=O)C2C3CCC(C(C)CCC(=O)OC)C3(C)CCC2C2(C)CCCCC12	123.8	14	0.5	1	7	3.4574733	9.4251337	2096	60	0	68	86.965492	1.2789043	39	9	0.12676056	0	71	2	9	0.12676056	69	0	20.301226	17.11252	12.89915	10.744636	1	467.48798	29	1	25	0	0	0	0	3	0	0	32	20.974327	17.26722	13.736053	10.888647	0	0.38828552	6	164	1.5553809	1.7642499	-1.7642499	0.14845645	0.18054241	187.25287	12.796158	0	8.458519	0	14.708499	0	60.909191	117.27051	0	0	0	27.133842	2.503756	0.89711678	0.48213741	0.068759412	0.10288322	0.51786262	0.034123808	386.68726	207.81729	29.637598	44.346096	223.21605	14.708499	1.7690001	-1.766	1.7690001	-1.766	0.14810628	0.1806342	0.89711678	0.48213741	0.068759412	0.10288322	0.51786262	0.034123808	386.68726	207.81729	29.637598	44.346096	223.21605	14.708499	0.14810628	0.1806342	22.203125	8.1647997	3.4565377	22.627701	8.326683	3.5268602	6.4970236	75.46093	47.757072	12.015966	2	0	0	0	24	27.133842	0	0	0	341.09702	25.670774	0	6.1771002	0	13.433075	63.004646	0	26.464777	35.383869	0	0	188.68405	145.93214	11.8736	58.724319	0	26.464777	4.2803254	0	188.68405	13.433075	181.31601	43.369999	0.76505965	431.03336	611.04779	6.4180002	7.1984973	-219.20224	-2069.0969	-165.74869	-10.14532	10.14532	0.05858	126.60334	39.709862	0.099319808	56.389347	0.067749754	-4.3247948	1.1294593	13.31019	0.12385447	15.996734	56.290024	6.5079055	-219.57341	-2032.355	-93.819908	-10.68911	10.68911	-0.21654999	1.354314	8368.0498	4.2308426	6.8110452	-208.17514	-2053.8579	-165.81853	-10.37664	10.37664	-0.68186998	655.10059	441.7489	213.3517	587.82129	67.279327	781.4538	376.77908	228.39722	404.67474	0.67432225	0.32567775	0.89729923	0.10270076	1.1928761	0.57514691	452.79153	1.0473721	0.18030332	3.5349667	1.9039578	1.5010225	446.34375
0	O(C)c1ccc(cc1)C12C(=C(c3ccccc3)c3ccccc3)C3CC1C2(C)C3(C)C	124	12	0.5	1	6	3.2436416	9.6733141	2278	59	18	61	67.361542	1.1042876	30	8	0.12121212	18	66	1	9	0.13636364	47	0	18.852959	18.444712	11.476304	10.863932	0	406.569	31	0	30	0	0	0	0	1	0	0	36	21.43251	20.725405	14.974547	13.859192	0	0.38402861	6.1699252	188	1.3863748	1.5116153	-1.5116153	0.050165232	0.23015921	80.447678	80.970085	0	0	0	0	0	44.253819	203.30188	0	0	0	0	2.503756	0.9939152	0.60771155	0.006084799	0.006084799	0.39228845	0	408.97345	250.05945	2.503756	2.503756	161.41776	0	1.5140001	-1.51	1.5140001	-1.51	0.050198149	0.23046358	0.9939152	0.60771155	0.006084799	0.006084799	0.39228845	0	408.97345	250.05945	2.503756	2.503756	161.41776	0	0.050198149	0.23046358	21.527779	7.5	2.5520833	16.451839	5.676785	1.918119	3.0126953	73.605789	34.712212	12.627581	0	0	0	0	29	0	0	0	0	376.47098	10.962276	0	6.9481902	10.999887	0	0	3.185575	18.378317	38.569443	0	247.00458	18.868406	105.22147	12.6001	0	10.999887	12.007167	17.985727	0	265.87299	0	135.36191	9.2299995	0.66104555	411.4772	615.03925	8.1610003	2.1054621	-198.06046	-1909.3809	178.62022	-6.3737602	6.3737602	-1.17255	368.99554	223.34663	-0.66645086	69.255684	0.48541552	-2.0615633	-34.693825	90.16684	0.32212082	22.642834	69.48053	1.0116507	-198.53958	-1847.7664	99.291656	-8.6730003	8.6730003	0.11054	0.35082769	6063.8208	3.8619447	1.8198826	-186.64853	-1885.7971	158.76826	-6.5316801	6.5316801	-1.3974	661.6145	446.58182	215.03267	651.0896	10.524891	676.12488	324.69934	231.54915	351.42554	0.67498797	0.32501203	0.98409212	0.015907891	1.0219318	0.49076816	456.33401	0.92933375	0.19552593	3.2170088	2.420985	1.422507	437.48438
0	O=C(O)C1(C)CCC(C=Cc2ccccc2)C1(C)C	124	10	0.5	1	5	3.0991187	8.1838598	719	32	6	41	50.065269	1.2211041	22	7	0.16666667	6	42	2	8	0.19047619	34	0	11.888477	11.033015	6.844233	6.416502	0	258.36099	19	0	17	0	0	0	0	2	0	0	20	14.096012	12.096012	8.8768454	7.7221451	0	0.5023343	5.321928	100	1.9138345	1.3321774	-1.3321774	0.19973065	0.2483477	59.715405	29.857702	0	0	10.324173	14.708499	0	38.358845	123.27969	0	0	0	13.566921	7.7675405	0.84418535	0.61487246	0.071693495	0.15581466	0.38512754	0.08412116	251.21164	182.97299	21.334461	46.367134	114.60578	25.032671	1.336	-1.332	1.336	-1.332	0.19910179	0.2484985	0.84418535	0.61487246	0.071693495	0.15581466	0.38512754	0.08412116	251.21164	182.97299	21.334461	46.367134	114.60578	25.032671	0.19910179	0.2484985	15.39	5.7800002	2.8800001	12.25408	4.5395832	2.2378087	2.9278114	46.193447	25.008554	7.7460685	2	0	0	2	16	0	0	0	0	234.91888	14.708499	27.133842	4.2269001	0	7.7454643	23.862217	25.385227	7.5963712	0	0	105.85911	55.379993	99.978043	7.7723799	23.862217	0	29.796022	3.185575	0	143.59592	25.388649	99.978043	37.299999	0.66674811	297.57877	387.49417	4.204	4.3553925	-135.3248	-972.04376	-70.012978	-8.99541	8.99541	0.23405001	71.965874	11.74991	-0.31697351	39.717968	0.010481646	-3.8658593	0.51706022	8.1441841	0.19100712	11.826266	40.034943	3.8805053	-135.66763	-956.10046	-35.640339	-9.00492	9.00492	0.02702	0.71342164	2916.1912	3.3596537	4.2222924	-127.53854	-954.00751	-70.636169	-9.1624403	9.1624403	0.084129997	482.84677	291.99066	190.85611	421.62323	61.223526	390.09952	254.22034	101.13454	135.87918	0.60472739	0.39527264	0.87320298	0.12679701	0.80791575	0.52650315	301.19424	0.91132623	0.14951365	3.126107	1.4564573	1.2087716	283.5
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(=O)OCC)C(=O)OCC	124	10	0.5	1	5	3.0497775	8.670105	1005	35	6	34	60.934635	1.7921952	12	10	0.29411766	6	34	4	10	0.29411766	24	0	11.729327	7.5689139	6.1402712	3.5689142	0	312.23398	22	0	12	0	0	0	2	8	0	0	22	16.861443	8.2925291	10.327805	4.3805399	0	0.43949699	5.4594316	104	2.9791205	2.2790582	-2.2790582	0.13181221	0.13669744	25.592316	75.805878	4.4170794	0	0	13.399102	29.416998	49.750259	0	0	0	0	94.995941	5.0075121	0.52135825	0.50188071	0.33514896	0.47864172	0.49811932	0.14349277	155.56552	149.75371	100.00345	142.81955	148.63136	42.816101	2.2750001	-2.279	2.2750001	-2.279	0.13186814	0.13690215	0.52135825	0.50188071	0.33514896	0.47864172	0.49811932	0.14349277	155.56552	149.75371	100.00345	142.81955	148.63136	42.816101	0.13186814	0.13690215	20.045454	9.333333	5.2631578	14.778819	6.7730198	3.7756445	4.5498743	37.737514	21.378485	7.0871277	2	0	0	0	10	27.133842	0	0	0	147.02399	115.68571	0	1.8564	0	29.662161	21.999775	143.72253	54.095581	0	0	35.286369	0	72.165527	7.1663799	83.895439	0	101.87002	6.37115	5.513495	35.286369	57.343445	66.652031	144.24001	0.89999259	298.38507	346.9295	2.4100001	6.2835016	-202.60075	-1254.0161	-125.43132	-11.68055	11.68055	-2.3076999	50.834629	12.764048	-15.306201	21.652222	0.22098894	-8.2482834	1.5540706	2.0662522	0.84119022	12.577046	36.958424	6.5050111	-203.28635	-1242.6123	-102.49771	-11.5066	11.5066	-2.46417	1.3737532	3752.4194	3.4666946	6.5882173	-185.36453	-1225.9475	-150.26259	-11.67449	11.67449	-2.31388	527.91858	270.43961	257.47894	312.62222	215.29634	615.25012	586.79449	12.960673	28.455616	0.51227528	0.48772475	0.59217888	0.40782112	1.1654263	1.1115247	303.88214	1.2014776	0.061197005	2.9353824	2.410219	0.7261557	259.875
0	BrC(c1ccccc1)C(=O)C(=O)C(Br)c1ccccc1	124	11	0.45454547	0.83333331	6	3.1921716	8.3458681	842	30	12	32	48.98045	1.5306391	12	5	0.15151516	12	33	2	5	0.15151516	19	0	13.672622	8.9282036	7.9021029	5.2260675	1	396.078	20	2	16	0	0	0	0	2	0	0	21	14.53517	10.53517	9.6090612	7.2996597	0	0.48464775	5.3923173	98	1.876068	1.3739514	-1.3739514	0.15810104	0.20917472	0	51.184631	0	0	16.917038	0	0	4.4170794	209.79874	0	0	0	27.133842	0	0.85764843	0.77992767	0.087683715	0.14235157	0.22007231	0.054667849	265.40045	241.34966	27.133842	44.05088	68.101669	16.917038	1.374	-1.37	1.374	-1.37	0.15793304	0.20948905	0.85764843	0.77992767	0.087683715	0.14235157	0.22007231	0.054667849	265.40045	241.34966	27.133842	44.05088	68.101669	16.917038	0.15793304	0.20948905	16.371881	7.8520408	4.25	14.890761	7.104177	3.8304293	5.28933	43.865517	17.614485	8.7503204	2	0	0	0	16	27.133842	0	0	0	254.25613	16.917038	0	4.5879998	0	11.375222	47.724434	0	6.37115	0	0	176.43184	8.5606508	91.908188	8.6456003	47.724434	0	0	14.931801	0	176.43184	11.375222	91.908188	34.139999	0.98553026	309.45132	401.89328	4.7379999	3.2457089	-154.35849	-981.72906	9.4551802	-9.8452501	9.8452501	-0.81187999	50.478886	3.5492611	1.4040589	35.559872	0.071410492	-1.2418288	0.60791051	3.334516	0.37885651	7.3559146	34.155815	3.608187	-154.08087	-973.86237	-1.18018	-9.7947102	9.7947102	-0.71034998	0.34372348	4340.356	3.3103378	2.9622772	-146.30125	-971.91345	-7.1510401	-9.8969698	9.8969698	-0.87716001	499.4231	200.10373	299.31937	453.37299	46.050091	274.9425	410.06754	99.215645	135.12502	0.40066975	0.59933025	0.9077934	0.092206568	0.55052024	0.82108247	327.58328	1.3130791	0.32832012	2.1963985	1.9506508	1.2585193	301.64062
0	BrCC(=O)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C	124	10	0.5	1	5	3.1441102	9.5093603	2080	39	0	52	84.840324	1.6315447	23	21	0.41176471	0	51	6	21	0.41176471	45	0	18.178307	11.723615	9.4160566	4.550477	1	483.26398	29	1	17	0	0	0	0	11	0	0	28	22.723249	12.187716	13.382024	5.036581	0	0.35305744	5.8073549	130	6.0927243	3.2379839	-3.2379839	0.080225132	0.096574895	166.24995	49.288589	14.714787	13.363448	0	73.542496	0	0	43.624847	0	0	0	81.401527	12.518781	0.63171065	0.30249354	0.20655243	0.36828935	0.69750643	0.16173692	287.24164	137.54515	93.920303	167.4628	317.15927	73.542496	3.233	-3.2379999	3.233	-3.2379999	0.080420665	0.096664608	0.63171065	0.30249354	0.20655243	0.36828935	0.69750643	0.16173692	287.24164	137.54515	93.920303	167.4628	317.15927	73.542496	0.080420665	0.096664608	29	14.910153	12.444445	25.97691	13.301103	11.067963	11.914536	57.128239	41.761761	10.187832	6	0	0	0	12	81.401527	0	0	0	262.4118	94.519798	0	0.2403	0	44.414932	224.04733	39.664192	0	0	0	0	0	212.58417	9.7650003	198.17274	0	0	25.874598	0	0	84.079124	212.58417	148.57001	0.93193543	454.70444	518.55951	-0.42904001	9.2788944	-276.30453	-2197.6965	-434.55997	-10.77727	10.77727	-0.45543	68.319717	38.807636	-5.9525743	23.044464	0.12398113	-5.4928303	0.22843008	5.9685388	1.7017133	0.14666526	28.997038	6.5114985	-277.13422	-2128.281	-410.09103	-11.0541	11.0541	-0.52142	1.7595798	7226.1514	3.8668854	7.9769492	-258.17084	-2169.231	-441.99738	-10.86258	10.86258	-0.92128998	634.54541	387.23438	247.31102	438.93262	195.61278	1251.9287	800.79303	139.92336	451.13568	0.61025482	0.38974518	0.6917277	0.3082723	1.9729538	1.261995	443.81772	1.2451246	0.26359895	2.8791559	2.153249	1.478213	388.125
0	[nH0]1[nH0](cc2c1C1(C)CCC2C1(C)C)c1ccccc1	124.5	9	0.44444445	0.80000001	5	2.9198399	8.1941319	643	35	11	39	48.205257	1.2360322	20	4	0.095238097	11	42	0	4	0.095238097	31	0	11.850093	10.955666	7.193923	6.2885108	0	252.36099	19	0	17	0	0	0	2	0	0	0	22	13.250712	11.966255	9.0386419	7.4805636	0	0.53475124	5.4594316	116	1.552742	0.94551986	-0.94551986	0.088153794	0.25310576	76.461319	38.991417	0	0	0	0	0	44.120975	93.007744	0	9.4210396	0	0	0	1	0.55934489	0	0	0.44065511	0	262.0025	146.54976	0	0	115.45274	0	0.94800001	-0.94599998	0.94800001	-0.94599998	0.087552741	0.25264272	1	0.55934489	0	0	0.44065511	0	262.0025	146.54976	0	0	115.45274	0	0.087552741	0.25264272	12.719008	4.0138888	1.5233058	9.8262033	3.0529416	1.1445428	1.5788856	45.45586	23.844139	7.6808329	1	0	0	0	15	9.4210396	0	0	0	223.60139	13.399102	0	4.0472002	0	18.439579	0	0	5.9423227	0	4.4107962	108.18703	37.736813	99.978043	7.6672001	0	18.439579	0	10.353119	2.7567475	143.16708	0	99.978043	17.82	0.67020375	262.0025	376.5437	3.464	0.51008725	-124.02145	-895.75299	174.46883	-5.8789501	5.8789501	-1.7383699	522.5932	361.53848	-0.4302699	96.406464	8.8839912	1.0049832	-15.603903	56.372585	0.26817751	15.771053	96.681633	3.649718	-124.18719	-907.45984	205.23056	-6.59302	6.59302	-1.53099	0.37907252	2802.3743	3.3323603	3.1459503	-114.65472	-887.92456	105.11349	-7.70613	7.70613	-0.95709997	488.78848	331.30969	157.47881	488.40646	0.38202858	314.08157	148.97495	173.83087	165.10663	0.67781812	0.32218191	0.9992184	0.000781583	0.64257157	0.30478409	285.73206	0.94500637	0.11705765	3.3322008	1.4512722	1.1400688	267.04688
0	O=COC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC21C	124.5	12	0.5	1	6	3.1431849	8.7592363	1072	47	0	53	65.179619	1.229804	30	4	0.071428575	0	56	2	4	0.071428575	54	0	14.552808	13.328063	9.5963011	8.68507	0	318.457	23	0	20	0	0	0	0	3	0	0	26	16.242277	13.53517	10.987165	8.7944603	0	0.46357921	5.7004399	134	1.5783925	1.4533007	-1.4533007	0.17160474	0.21589018	136.83344	9.1703148	12.723906	0	24.754864	0	0	60.909191	37.495354	0	0	0	27.133842	2.503756	0.82539916	0.41101769	0.095137246	0.17460082	0.58898234	0.079463579	257.1322	128.04214	29.637598	54.39246	183.48251	24.754864	1.454	-1.452	1.454	-1.452	0.17125171	0.21625344	0.82539916	0.41101769	0.095137246	0.17460082	0.58898234	0.079463579	257.1322	128.04214	29.637598	54.39246	183.48251	24.754864	0.17125171	0.21625344	16.467455	5.7715645	2.3649557	15.175006	5.2979321	2.1644998	3.4954848	57.609791	36.628208	8.9748554	2	0	0	0	19	27.133842	0	0	0	246.69449	10.962276	0	4.1398001	0	5.6876111	87.396042	0	17.643185	0	0	0	169.81564	66.652031	8.7671003	58.724319	0	17.643185	6.4686494	0	169.81564	5.6876111	88.855103	43.369999	0.69242674	311.52466	459.91434	4.2199998	6.3784685	-170.73734	-1420.267	-162.89996	-10.23865	10.23865	0.96095997	93.380219	16.473677	-0.54818636	45.020851	0.006103837	-3.7314215	0.26751104	10.054426	0.064292669	21.55765	45.569038	5.8472147	-171.24948	-1396.0575	-105.51744	-10.54839	10.54839	0.73303002	1.194966	4294.5034	3.67224	6.1824622	-161.10962	-1400.9741	-155.09549	-10.4266	10.4266	0.90033001	530.32916	393.36224	136.96692	422.26923	108.05993	571.94867	198.87598	256.39532	373.07272	0.74173224	0.25826776	0.79623991	0.20376012	1.0784787	0.3750048	343.76599	0.97025836	0.19742724	3.0347297	1.5676287	1.3484149	328.21875
0	OC(c1ccccc1)c1cc(C)cc(C)c1N	124.5	8	0.5	1	4	2.8317878	7.8933635	500	26	12	34	44.883511	1.3201032	17	6	0.17142858	12	35	0	6	0.17142858	23	0	10.143366	9.1188021	5.6896086	5.1427345	0	227.30699	17	0	15	0	0	0	1	1	0	0	18	12.413849	10.413849	8.0922241	6.9375238	0	0.54234898	5.1699252	86	1.9950045	1.2608246	-1.2608246	0.16710557	0.30335441	34.500408	34.123089	22.142954	0	10.324173	0	0	44.120975	85.784325	0	0	0	0	14.418659	0.89917946	0.58808225	0.058752254	0.10082055	0.41191775	0.042068291	220.67175	144.32396	14.418659	24.742832	101.09062	10.324173	1.262	-1.26	1.262	-1.26	0.16719493	0.30317461	0.89917946	0.58808225	0.058752254	0.10082055	0.41191775	0.042068291	220.67175	144.32396	14.418659	24.742832	101.09062	10.324173	0.16719493	0.30317461	13.432098	5.7600002	3.0625	9.936574	4.1733589	2.1822677	2.4393463	39.637482	17.924519	7.0404921	1	0	0	2	14	0	0	0	17.742489	186.76904	6.6995511	13.566921	3.06284	58.282413	0	0	0	12.7423	0	0	123.50229	6.4686494	69.408775	7.0943198	0	25.385227	0	19.210949	2.7567475	156.39948	0	66.652031	46.25	0.66791171	245.41458	340.32492	3.2869999	3.026593	-116.30617	-757.0647	-12.92053	-8.2393398	8.2393398	0.12246	60.436069	5.8293862	0.25807056	39.986973	0.023057353	-0.97723186	0.16018052	5.099937	0.52768695	9.3365335	39.728905	3.1181798	-116.53769	-751.03369	-0.74686003	-8.6092396	8.6092396	-0.10402	0.2814672	2141.0667	3.0690835	2.79141	-108.20004	-742.6496	-10.6152	-8.3482304	8.3482304	-0.031569999	463.79834	292.94714	170.85118	418.53409	45.264248	369.69931	215.27249	122.09597	154.42682	0.63162613	0.36837387	0.90240532	0.097594671	0.79711217	0.46415105	273.01175	0.95026767	0.1610166	2.844646	1.7898542	1.1414675	239.20312
0	Clc1ccc(NN=C(C(=O)C)C(=O)C(F)(F)F)cc1	124.5	10	0.5	1	5	3.1602511	8.1943169	754	26	6	27	57.573326	2.1323454	8	6	0.22222222	6	27	3	7	0.25925925	18	0	10.340899	6.309401	5.3107224	3.0713673	1	292.64398	19	0	11	1	3	0	2	2	0	0	19	14.629392	7.2151785	8.7142324	4.1656852	0	0.48546076	5.2479277	92	2.4745636	1.6792291	-1.6792291	0.27222613	0.17303818	42.763134	17.061544	0	23.777084	0	8.458519	9.0455017	49.019615	29.581947	0	49.022301	0	27.133842	0	0.8255403	0.60484481	0.10604812	0.17445968	0.39515519	0.068411566	211.22563	154.75771	27.133842	44.637863	101.10578	17.504021	1.678	-1.681	1.678	-1.681	0.27234805	0.17311125	0.8255403	0.60484481	0.10604812	0.17445968	0.39515519	0.068411566	211.22563	154.75771	27.133842	44.637863	101.10578	17.504021	0.27234805	0.17311125	17.052631	7.1358023	5.4791913	13.433103	5.5409164	4.2069507	3.9174581	32.349342	15.350656	6.4261675	3	0	0	1	11	36.554882	0	0	9.4210396	171.51553	30.316141	0	2.8546	0	39.779713	47.724434	0	0	16.663008	0	74.073341	0	120.11175	6.45927	47.724434	61.543346	7.7595162	0	24.145582	70.572739	14.131969	72.474655	58.529999	0.96364915	255.86349	303.68314	2.5337601	2.7124169	-190.85837	-989.51514	-157.05225	-9.1996803	9.1996803	-1.21828	46.298344	8.0716476	1.1864556	27.589979	0.015735922	-1.7476997	0.40615109	1.6916411	3.2239747	8.5231867	26.403524	3.7497182	-189.50197	-983.08209	-160.63573	-9.4678001	9.4678001	-1.0292	0.44312322	4201.147	3.7889087	2.8737962	-172.38536	-955.06079	-167.59914	-9.0947905	9.0947905	-1.33426	472.44525	158.7583	291.71945	413.64899	58.796268	266.39642	490.3804	132.96115	223.98398	0.33603534	0.61746722	0.87554902	0.12445096	0.56386727	1.0379623	265.54211	1.2941691	0.046313602	3.1746106	1.6689013	0.68319511	226.125
0	O=C(Nc1cccc(C)c1)c1ccccc1	124.5	9	0.44444445	0.80000001	5	2.9888017	7.6797695	469	20	12	29	39.472763	1.3611298	13	4	0.13333334	12	30	1	4	0.13333334	17	0	9.1044006	8.1961527	5.1861749	4.4820509	0	211.26399	16	0	14	0	0	0	1	1	0	0	17	11.380469	9.6733618	7.7540202	6.3601732	0	0.56510133	5.0874629	78	1.7563127	1.1521065	-1.1521065	0.22247957	0.27960554	21.704248	38.388474	0	8.6190128	0	12.949531	0	69.97583	61.274521	0	0	0	13.566921	0.13689101	0.88238513	0.63964826	0.060471661	0.11761487	0.36035174	0.0571432	199.96208	144.95416	13.703812	26.653343	81.66127	12.949531	1.154	-1.152	1.154	-1.152	0.22183709	0.2795139	0.88238513	0.63964826	0.060471661	0.11761487	0.36035174	0.0571432	199.96208	144.95416	13.703812	26.653343	81.66127	12.949531	0.22183709	0.2795139	12.456747	6.0743804	3.7692308	8.4477739	4.0011735	2.4287112	2.1125631	35.210308	15.829691	6.5804362	1	0	0	1	12	13.566921	0	0	5.6825762	176.10197	19.649082	0	3.2473199	0	23.269535	0	0	30.233366	0	0	158.78867	0	36.082764	6.5574198	23.862217	0	0	6.37115	20.767498	158.78867	5.2587838	33.326015	29.1	0.68112737	226.61543	310.16812	3.194	3.5601308	-108.33002	-628.69879	12.14563	-8.6925201	8.6925201	-0.28380001	47.95599	4.227941	-1.0166609	36.045692	0.041070629	-2.9950666	0.8381474	3.0046971	0.14401323	3.7984409	37.062351	3.2631803	-108.50616	-625.17737	14.02487	-8.6546898	8.6546898	-0.38427001	0.48966756	2495.1533	3.4366546	3.398577	-100.36348	-615.23309	6.5968099	-8.6597204	8.6597204	-0.39030999	454.43033	252.25896	202.17139	420.60565	33.824703	291.10684	232.90143	50.087578	58.205406	0.55511028	0.44488969	0.92556679	0.0744332	0.64059728	0.51251292	248.16577	0.96302676	0.027488722	3.6021261	1.4996039	0.59722257	219.375
0	O=C1N2C(C=Cc3ccccc23)=Cc2ccccc12	124.5	9	0.44444445	0.80000001	5	2.8329768	8.2253466	620	35	12	30	39.666103	1.3222034	11	0	0	12	33	3	0	0	18	0	10.206315	9.350853	6.2676787	5.3927345	0	245.28099	19	0	17	0	0	0	1	1	0	0	22	12.819627	11.242276	9.3433371	7.7659864	0	0.53475124	5.4594316	108	1.5852913	1.1078105	-1.1078105	0.23824096	0.24951212	2.2085397	60.318348	0	0	0	12.949531	0	53.436695	85.784325	0	0	0	13.566921	0	0.88383448	0.66934645	0.059435125	0.11616553	0.33065355	0.056730412	201.74791	152.78795	13.566921	26.516451	75.476418	12.949531	1.108	-1.109	1.108	-1.109	0.23826715	0.24887286	0.88383448	0.66934645	0.059435125	0.11616553	0.33065355	0.056730412	201.74791	152.78795	13.566921	26.516451	75.476418	12.949531	0.23826715	0.24887286	12.719008	5.0800781	2.0860119	8.1129255	3.1503892	1.2652528	1.3452039	39.156723	14.963277	7.43857	1	0	0	0	14	13.566921	0	0	0	180.51906	26.348633	0	3.7147	3.1243138	5.2587838	0	0	33.418941	2.7567475	0	158.78867	35.286369	2.7567475	7.6704502	23.862217	0	3.1243138	12.313473	2.7567475	158.78867	40.545151	0	20.309999	0.70998013	228.26436	345.47586	4.0970001	2.6023052	-123.73735	-795.8446	59.72522	-8.0330896	8.0330896	-0.81035	67.834549	4.5490808	-0.35195413	55.255684	0.000290964	-2.2186382	1.5284055	6.8955441	0.08099781	-0.39445698	55.607635	2.178622	-123.85256	-793.91931	48.674019	-8.0163202	8.0163202	-0.82747	0.5087375	2485.2537	3.1831229	2.5080099	-114.40347	-778.58862	40.81052	-8.0943003	8.0943003	-0.96205002	451.11057	233.57512	217.53545	420.03589	31.074682	258.80124	241.24681	16.039669	17.554419	0.51777798	0.48222202	0.93111515	0.06888485	0.57369798	0.5347842	254.67937	0.97715431	0.00000152	3.2727904	1.7898893	0.0040364	251.01562
0	Brc1ccc(C)c(c1OC)C(=O)O	124.8	5	0.40000001	0.66666669	3	2.2701342	7.1406016	226	20	6	22	36.293957	1.6497253	9	5	0.22727273	6	22	1	5	0.22727273	15	0	8.8823719	5.6547008	4.4327674	2.4106836	0	245.07199	13	1	9	0	0	0	0	3	0	0	13	10.008072	6.3009648	6.0745859	3.2271802	0	0.6193822	4.7004399	62	2.7470434	1.1561558	-1.1561558	0.25431913	0.29928663	40.046024	23.535469	8.458519	0	10.324173	14.708499	0	76.835968	12.254904	0	0	0	13.566921	10.271297	0.76728344	0.53775305	0.11351436	0.23271655	0.46224695	0.11920219	161.13089	112.92909	23.838217	48.870888	97.072685	25.032671	1.158	-1.156	1.158	-1.156	0.25388601	0.29930797	0.76728344	0.53775305	0.11351436	0.23271655	0.46224695	0.11920219	161.13089	112.92909	23.838217	48.870888	97.072685	25.032671	0.25388601	0.29930797	11.076923	4.4814816	2.2684309	10.285489	4.1336989	2.0806506	3.2705472	27.297136	14.002863	5.280169	2	0	0	2	8	0	0	0	0	146.978	25.670774	27.133842	2.5376201	10.999887	7.7454643	0	25.385227	30.233366	35.383869	0	38.341473	0	84.523537	5.31143	23.862217	10.999887	25.385227	11.614578	3.0551045	35.286369	7.7454643	114.66398	46.529999	0.97441238	210.00177	251.50746	2.6289999	3.6381211	-112.34325	-558.74908	-97.903702	-9.8233099	9.8233099	-0.77930999	49.300457	6.2722287	-1.5237914	27.881189	0.072920114	-2.621757	1.1817399	2.4746451	1.3124925	11.417735	29.404982	3.77298	-112.41353	-553.34949	-102.39658	-9.8367901	9.8367901	-0.85488999	0.61576033	1706.5886	2.6388674	3.9021761	-105.78402	-551.06738	-97.151443	-9.9897003	9.9897003	-0.83907002	376.13257	185.59482	190.53775	299.79895	76.333603	214.91879	220.26164	4.9429321	5.3428397	0.49342927	0.50657076	0.79705667	0.20294334	0.57139111	0.58559579	211.09306	1.3024919	0.10095829	2.1357524	1.6643912	0.67861253	188.15625
0	OC1C=C2CCC3C4CCC(OCCC)C4(C)CCC3C2(C)CC1	125	13	0.46153846	0.85714287	7	3.256485	8.8726044	1241	48	0	60	68.188637	1.1364774	36	7	0.11111111	0	63	1	7	0.11111111	62	0	15.890632	15.03517	10.496285	9.7137089	0	332.52798	24	0	22	0	0	0	0	2	0	0	27	16.949383	15.242276	11.487165	10.001567	0	0.44886449	5.7548876	138	1.5416373	1.5023688	-1.5023688	0.13991667	0.25809926	142.91287	31.136787	0	0	10.324173	0	0	78.311821	70.706474	0	0	0	0	10.271297	0.94007081	0.46350464	0.029887661	0.059929185	0.53649539	0.030041523	323.06796	159.2896	10.271297	20.595469	184.37384	10.324173	1.502	-1.5039999	1.502	-1.5039999	0.13981359	0.25797874	0.94007081	0.46350464	0.029887661	0.059929185	0.53649539	0.030041523	323.06796	159.2896	10.271297	20.595469	184.37384	10.324173	0.13981359	0.25797874	17.415638	6.3106575	2.6441207	16.839691	6.0927162	2.550025	4.2749772	64.328545	41.271454	9.7662554	2	0	0	1	22	2.503756	0	0	0	294.11996	0	13.566921	5.1052999	25.385227	0	23.937187	20.926258	13.232388	3.185575	0	17.643185	169.81564	99.978043	9.7740803	10.999887	25.385227	13.232388	16.122873	0	187.45883	20.926258	99.978043	29.459999	0.65325099	343.66342	509.03555	4.895	1.9482521	-171.52605	-1518.3091	-127.929	-9.38556	9.38556	1.2049201	242.99309	134.63748	-0.6463334	72.647987	0.31583038	-2.9249866	-0.71767372	26.631285	0.056166168	9.575386	73.274872	1.1864616	-172.08237	-1489.7413	-78.822868	-9.6722898	9.6722898	0.81515002	0.38356778	5566.1187	4.0913076	1.6070753	-162.65361	-1499.1498	-114.83273	-9.5445204	9.5445204	1.06818	590.93488	466.70325	124.23161	540.66357	50.27129	700.98828	186.84435	342.47165	514.14392	0.78977108	0.21022895	0.91492921	0.085070781	1.1862361	0.31618434	388.95377	0.90912861	0.087744229	3.9341059	1.5613185	1.1653471	365.76562
0	BrC1C(=O)C2C3CCC(C(C)CCC(=O)OCC)C3(C)C(OC(=O)C)CC2C2(C)CCC(OC(=O)C)CC12	125	18	0.5	1	9	3.7401998	10.221196	4378	75	0	83	115.13668	1.3871889	45	16	0.18604651	0	86	4	16	0.18604651	82	0	25.381813	20.560114	15.434451	12.111609	1	597.58698	38	1	30	0	0	0	0	7	0	0	41	27.990835	20.869514	17.838314	12.410321	0	0.31455502	6.3575521	208	1.6237073	2.7354245	-2.7354245	0.095838912	0.11532798	221.0775	41.822693	0	8.458519	0	44.125496	0	79.656868	99.867882	0	0	0	54.267685	7.5112681	0.80979389	0.43338531	0.11095598	0.19020608	0.56661469	0.079250097	450.88345	241.30371	61.778954	105.90445	315.48419	44.125496	2.7309999	-2.734	2.7309999	-2.734	0.095935553	0.1152158	0.80979389	0.43338531	0.11095598	0.19020608	0.56661469	0.079250097	450.88345	241.30371	61.778954	105.90445	315.48419	44.125496	0.095935553	0.1152158	30.947056	12.081633	5.7265496	29.912706	11.666838	5.5263085	9.1838598	91.469688	60.064316	14.853987	4	0	0	0	27	54.267685	0	0	0	401.02246	60.095287	0	5.6504002	0	28.924004	145.66615	20.926258	26.464777	0	0	0	150.94725	245.91019	14.5227	128.44853	0	26.464777	17.217625	0	150.94725	49.850262	245.91019	95.970001	0.78954607	556.7879	756.87408	5.9070001	4.5480847	-306.14825	-3142.26	-332.55765	-10.31269	10.31269	-0.11216	135.15063	41.853409	-5.9661641	60.070332	0.037054781	0.15632661	1.0809039	14.903027	0.27814853	17.205902	66.036491	4.4519591	-306.85663	-3086.9775	-242.57742	-10.84506	10.84506	-0.38354999	0.64813805	14073.188	4.8528366	4.2130628	-288.82605	-3111.6953	-326.36505	-10.52461	10.52461	-0.85007	798.77002	554.56818	244.20183	675.94916	122.8209	1514.5258	667.64783	310.36636	846.87793	0.69427764	0.30572233	0.84623748	0.15376253	1.8960723	0.83584487	581.9223	1.082953	0.20390217	4.0638256	2.0652428	1.835042	551.8125
0	O=C(OC)c1[nH0][nH0](CN(C[nH0]2[nH0]c(cc2C)C(=O)OC)c2ccccc2)c(C)c1	125	14	0.5	1	7	3.5182323	9.4494925	2300	43	16	52	86.332741	1.6602449	23	13	0.24074075	16	54	2	13	0.24074075	36	0	16.824726	12.955666	8.9813223	4.5653839	0	397.435	29	0	20	0	0	0	5	4	0	0	31	20.965891	14.405413	13.922254	6.2708569	0	0.3796615	5.9541965	148	1.6424352	2.5416622	-2.5416622	0.12345504	0.12337232	95.686287	107.87823	0	13.399102	0	0	29.416998	86.514969	36.764713	0	18.842079	0	27.133842	5.0075121	0.85365677	0.41427723	0.076409921	0.1463432	0.5857228	0.069933288	359.08539	174.26312	32.141354	61.558353	246.38062	29.416998	2.539	-2.5420001	2.539	-2.5420001	0.12367073	0.12352479	0.85365677	0.41427723	0.076409921	0.1463432	0.5857228	0.069933288	359.08539	174.26312	32.141354	61.558353	246.38062	29.416998	0.12367073	0.12352479	23.658689	11.039481	6.0357141	17.231998	7.9426894	4.3033996	4.7196002	59.24424	36.83176	10.849906	4	0	0	0	13	45.975922	0	0	0	290.37427	67.922264	0	2.9242401	3.1243138	52.370083	21.999775	0	58.751423	70.767738	0	123.50229	0	105.43027	10.5938	69.724205	36.879158	3.1243138	11.02699	2.7567475	159.52379	15.490929	137.41977	91.480003	0.75564927	420.64374	525.95166	1.623	4.6699724	-225.01306	-1756.4189	21.59358	-8.7968397	8.7968397	-0.11838	67.312157	15.178223	2.57055	41.322735	0.056207467	-4.5563936	1.9536141	4.7279034	2.1144729	4.0734777	38.752186	4.2685838	-225.69356	-1749.7662	-33.791389	-8.7485704	8.7485704	-0.080389999	0.7818746	7882.1147	4.4533653	4.5519443	-204.13107	-1719.4346	-38.292702	-8.9286203	8.9286203	-0.40437999	679.4101	471.23102	208.17905	588.45081	90.959267	1196.4556	529.1911	263.05197	667.26447	0.6935885	0.30641147	0.86612022	0.13387978	1.7610213	0.77889794	434.45319	1.0363786	0.049085174	4.0101309	2.4391649	0.88845146	383.48438
0	s1cccc1C(=O)c1[nH0]oc(c2cccc3ccccc32)c1[S+2]([O-])([O-])c1ccccc1	125	11	0.45454547	0.83333331	6	3.2784235	9.6736612	2383	54	26	46	75.441391	1.6400303	15	5	0.1	27	50	1	5	0.1	22	0	17.689951	13.160254	11.796046	7.4373927	0	445.51898	31	0	24	0	0	0	1	4	0	2	35	21.424074	15.802754	15.070517	10.691072	0	0.37643659	6.129283	172	1.4321588	2.5538442	-2.5538442	0.13204756	0.18255518	30.983734	59.715405	0	19.760618	8.458519	19.342672	4.1846013	8.6016808	164.45691	14.230966	0	0	13.566921	37.918884	0.78104138	0.62634385	0.13505504	0.2189586	0.37365618	0.083903566	297.7493	238.77536	51.485802	83.471596	142.44554	31.985792	2.5539999	-2.553	2.5539999	-2.553	0.13194989	0.18253036	0.78104138	0.62634385	0.13505504	0.2189586	0.37365618	0.083903566	297.7493	238.77536	51.485802	83.471596	142.44554	31.985792	0.13194989	0.18253036	22.775511	9.7001152	4.4135861	17.068571	7.1947074	3.2488718	3.9613991	62.349895	28.028105	12.361349	4	0	0	0	22	56.468704	0	0	0	278.04352	36.03175	0	5.6201	0	73.455894	6.8792672	0	27.977365	12.835588	0	276.60092	0	31.277687	11.90903	81.768028	19.596598	3.1014678	4.115149	13.780325	262.82059	5.6876111	38.156956	77.239998	0.81383377	381.22092	547.43243	5.1479998	5.3480916	-223.34558	-1827.8064	70.105408	-9.0745897	9.0745897	-1.0400701	68.478714	12.482531	-4.2169886	42.525208	0.092988864	-12.548981	-1.6464685	6.4358368	0.26463026	8.5886173	46.742199	6.3827848	-226.46657	-1809.5546	160.18637	-8.8835897	8.8835897	-1.4631799	1.9140526	6728.5854	3.8862324	5.0397539	-207.16876	-1780.9539	64.558434	-9.07761	9.07761	-1.1938601	632.40442	327.4791	304.92535	547.57239	84.832085	836.38159	778.47443	22.553732	57.907158	0.51783174	0.48216826	0.86585784	0.13414215	1.3225422	1.2309756	419.43042	1.1466287	0.15208426	3.7915902	1.920155	1.4786437	388.54688
0	O=C(OC1CC(C)CCC1C(C)C)C1=CCC(CC1)C(=O)OC1CC(C)CCC1C(C)C	125	15	0.46666667	0.875	8	3.8224795	9.6823063	3346	51	0	78	93.571587	1.1996357	46	14	0.175	0	80	3	14	0.175	77	0	21.270456	19.637465	13.256971	11.969069	1	446.672	32	0	28	0	0	0	0	4	0	0	34	23.413485	19.999271	15.150775	12.363081	0	0.35236704	6.0874629	164	1.4716274	2.1032391	-2.1032391	0.13776341	0.14804189	185.62013	22.606016	0	0	0	29.416998	0	60.909191	142.1436	0	0	0	27.133842	5.0075121	0.8698107	0.4974103	0.067975506	0.13018928	0.5025897	0.062213786	411.27893	235.19414	32.141354	61.558353	237.64316	29.416998	2.1010001	-2.1029999	2.1010001	-2.1029999	0.13802952	0.14788398	0.8698107	0.4974103	0.067975506	0.13018928	0.5025897	0.062213786	411.27893	235.19414	32.141354	61.558353	237.64316	29.416998	0.13802952	0.14788398	26.602076	12.109375	7.25	24.470749	11.108102	6.6374412	8.4944868	83.160477	56.035522	12.966724	2	0	0	0	26	27.133842	0	0	0	369.121	34.424511	0	6.7209001	0	15.490929	82.661507	0	30.875572	3.185575	0	17.643185	169.81564	199.95609	12.787	69.724205	0	30.875572	16.122873	0	187.45883	15.490929	199.95609	52.599998	0.6627146	472.83728	674.00354	7.5910001	0.96110404	-238.66995	-2254.4507	-245.54185	-10.06635	10.06635	0.047350001	76.695786	24.170162	-1.1654816	53.247078	0.061322983	-0.10031585	0.85385084	8.110013	1.1124982	-9.7466431	54.41256	0.90310907	-239.49225	-2216.219	-182.3336	-10.35958	10.35958	-0.19294	0.047734268	12848.884	5.3633771	0.96131629	-225.68668	-2227.1985	-220.05334	-10.10915	10.10915	-0.055319998	795.31537	611.50037	183.81499	757.00281	38.312565	1284.7623	386.5629	427.68539	898.1994	0.76887786	0.23112214	0.95182723	0.048172794	1.6154124	0.48604983	532.72461	0.91987669	0.063429542	5.3601284	2.0358284	1.3499602	485.57812
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	125	16	0.5	1	8	3.7704003	10.369067	5034	91	6	44	87.760239	1.9945508	4	12	0.27272728	6	44	3	12	0.27272728	35	0	17.593115	7.7320509	8.832366	3.7380338	0	629.17896	40	0	15	0	17	0	3	5	0	0	40	32.29253	8.4307213	17.374916	4.5050015	0	0.28639695	6.321928	220	3.4703035	4.8077121	-4.8077121	0.095749624	0.06565477	12.254904	33.107128	6.6995511	8.6190128	0	6.6995511	44.326958	12.254904	0	0	202.44681	0	81.429016	0.13689101	0.67499846	0.7261911	0.19992882	0.32500154	0.2738089	0.12507272	275.38229	296.26761	81.56591	132.59242	111.70711	51.026508	4.8060002	-4.8080001	4.8060002	-4.8080001	0.09571369	0.065723792	0.67499846	0.7261911	0.19992882	0.32500154	0.2738089	0.12507272	275.38229	296.26761	81.56591	132.59242	111.70711	51.026508	0.09571369	0.065723792	38.025002	11.493061	6.0466275	30.567932	9.1846771	4.8122683	7.0189142	45.846172	28.953829	8.2911806	1	0	0	1	30	13.566921	0	0	5.6825762	282.60623	100.91028	0	6.4509001	0	57.968792	23.862217	101.87002	0	0	0	52.929554	0	262.59216	8.9064503	38.033447	254.32193	122.39804	0	26.280993	52.929554	5.2587838	0	120.74	1.3460656	407.97473	467.42075	8.8641996	2.626797	-539.44122	-3816.2571	-775.38702	-10.77686	10.77686	-2.2565801	76.538704	14.867635	-3.4195492	41.453686	0.084675573	6.8330555	2.6250403	4.5895195	3.8073509	12.918148	44.873238	2.4208496	-535.45319	-3731.4849	-672.11768	-10.89188	10.89188	-2.27437	0.76115161	15793.861	5.0102229	2.3477721	-488.99545	-3675.751	-832.82281	-10.62081	10.62081	-2.3029001	638.53143	113.30924	525.22217	446.04413	192.48729	544.56421	2525.2681	411.9129	1980.704	0.17745289	0.82254714	0.69854689	0.30145311	0.85283858	3.9548066	402.48196	1.8121351	0.037923802	4.7153068	1.6742148	0.91826046	347.20312
0	S1c2[nH0][nH0]c([nH0]2NC1C=CC)c1ccccc1OC	125	10	0.5	1	5	3.053232	8.1997766	693	28	11	33	57.05632	1.7289795	14	5	0.14285715	11	35	1	6	0.17142858	23	0	11.516086	8.0414515	6.8599281	3.3213673	0	274.34799	19	0	13	0	0	0	4	1	0	1	21	13.242276	9.1293917	9.3300295	4.5985184	0	0.51875818	5.3923173	100	1.655027	1.4882689	-1.4882689	0.13992335	0.23329502	37.793816	58.44294	8.6190128	11.190562	13.166624	0	0	43.257484	68.780235	18.842079	0	3.8753545	0	2.503756	0.92664993	0.5150972	0.023939153	0.073350087	0.4849028	0.049410935	246.92613	137.25891	6.3791108	19.545734	129.21295	13.166624	1.488	-1.489	1.488	-1.489	0.13978495	0.23304231	0.92664993	0.5150972	0.023939153	0.073350087	0.4849028	0.049410935	246.92613	137.25891	6.3791108	19.545734	129.21295	13.166624	0.13978495	0.23304231	13.959184	6.1854935	2.7412255	11.173826	4.8854685	2.1425562	2.8731251	40.317101	22.140898	7.6310854	2	0	0	1	11	18.842079	0	0	9.4210396	190.56262	35.319462	0	2.2771001	10.999887	52.990814	2.3471277	0	0	36.076946	0	111.3726	0	70.788986	7.5830698	0	46.102474	0.69307917	7.5905557	23.401724	105.85911	0	100.92942	51.970001	0.78229946	266.47186	350.69434	2.546	7.1456456	-138.55379	-891.39844	128.26186	-8.4387703	8.4387703	-0.42578	50.708477	14.246455	3.1933661	27.202244	0.014553683	-3.4455664	-1.1506444	4.432539	0.58872944	5.9633303	24.008877	6.4726262	-140.3924	-890.9137	65.395576	-9.0196199	9.0196199	-0.34821999	0.74533176	3162.3911	3.3951337	7.5174041	-124.93128	-865.76837	99.236198	-8.9039602	8.9039602	-0.74715	514.44684	306.4003	208.04657	493.74631	20.700544	455.92365	309.78134	98.353737	146.14232	0.59559172	0.40440828	0.95976156	0.040238451	0.88624048	0.60216391	293.69568	1.0404902	0.18025659	3.3758805	1.5845369	1.4332852	263.67188
0	N1C(C=Cc2ccccc12)=CC(c1ccccc1)c1ccc(N(C)C)cc1	125	13	0.46153846	0.85714287	7	3.4577007	9.230999	1886	42	18	51	61.158188	1.1991801	24	6	0.11111111	18	54	2	7	0.12962963	34	0	15.762168	14.814955	9.2874775	7.6694436	0	352.48099	27	0	25	0	0	0	2	0	0	0	30	18.639618	17.35516	13.20351	10.898979	0	0.41024774	5.9068904	142	1.3797244	1.499981	-1.499981	0.089059919	0.18682194	49.956356	68.246178	8.6190128	0	0	0	0	102.12261	147.05885	0	0	0	0.13689101	0	0.99963605	0.66283411	0.000363936	0.000363936	0.33716589	0	376.00299	249.31834	0.13689101	0.13689101	126.82155	0	1.497	-1.497	1.497	-1.497	0.089512356	0.18704075	0.99963605	0.66283411	0.000363936	0.000363936	0.33716589	0	376.00299	249.31834	0.13689101	0.13689101	126.82155	0	0.089512356	0.18704075	20.280001	9.6668653	5.1358023	14.362216	6.7476239	3.5463843	3.5892901	62.203033	28.876968	11.226962	0	0	0	1	22	0	0	0	5.6825762	329.569	20.098654	0	5.9073	3.1243138	18.01075	0	0	9.5567245	68.551125	4.4107962	264.64777	17.643185	5.513495	11.62357	0	0	3.1243138	16.724268	23.524246	264.64777	17.643185	65.794373	15.27	0.65478885	376.13989	538.31244	6.2119999	1.7317693	-170.97693	-1377.3823	119.37325	-7.6441302	7.6441302	-0.19341999	97.764618	13.894823	-0.20789291	69.961441	0.010175951	-2.5712857	0.67233598	7.324029	0.34246233	5.9018054	70.169334	1.4090877	-171.17183	-1369.1376	123.50173	-7.7464199	7.7464199	-0.29093999	0.047849942	6777.4819	4.3849669	0.97757149	-158.47633	-1352.7365	102.80618	-7.6884599	7.6884599	-0.38793001	661.78229	398.72293	263.05936	659.73041	2.0518811	596.88824	393.79984	135.66357	203.08838	0.60249865	0.39750135	0.99689949	0.003100538	0.90194046	0.59505951	407.81848	0.92321604	0.12920395	3.7231545	2.7300797	1.338286	381.79688
0	O=[N+]([O-])c1cccc2cccc(C=O)c12	125	6	0.5	1	3	2.4679244	7.5559573	330	24	10	22	35.647377	1.6203352	7	2	0.086956523	11	23	2	2	0.086956523	10	0	7.7134104	6.0414519	4.3511662	3.5267091	1	201.181	15	0	11	0	0	0	1	3	0	0	16	10.836499	7.2591486	7.236382	5.0412416	0	0.59002918	5	76	2.1440434	1.0963949	-1.0963949	0.25484073	0.26968139	14.463444	31.82889	4.2653861	18.504883	0	6.6995511	0	2.2085397	61.274521	0	0	0	47.497971	0	0.70977509	0.59429759	0.25434914	0.29022488	0.40570238	0.035875749	132.54567	110.98103	47.497971	54.197521	75.762154	6.6995511	1.095	-1.098	1.095	-1.098	0.25479451	0.26958105	0.70977509	0.59429759	0.25434914	0.29022488	0.40570238	0.035875749	132.54567	110.98103	47.497971	54.197521	75.762154	6.6995511	0.25479451	0.26958105	11.484375	4.8884296	2.24	7.4198961	3.0479805	1.3561282	1.5077133	27.53355	9.8664494	5.4794617	1	0	0	0	11	13.566921	0	0	0	127.5631	40.6306	0	2.5604999	0	7.0856161	20.14522	50.935009	27.047791	0	0	111.00504	0	2.7567475	5.59899	30.947832	0	50.935009	3.185575	7.9026761	105.85911	0	20.14522	62.889999	0.80344743	186.74318	250.3972	2.9860001	6.7799501	-115.706	-609.8028	27.264851	-9.6861801	9.6861801	-1.53927	55.760479	8.3373842	-2.5248668	33.256226	0.0000396	-4.9216747	1.1022657	5.8639975	1.0190073	7.2005639	35.781094	6.8571897	-115.94009	-609.02667	31.16716	-9.53302	9.53302	-1.45003	1.3685263	1348.8859	2.58937	6.6064205	-106.24682	-594.33789	12.55565	-9.80793	9.80793	-1.65929	366.07333	172.81834	193.25499	260.7226	105.35072	189.23608	212.19397	20.436638	22.957884	0.4720867	0.52791333	0.71221417	0.28778586	0.51693493	0.57964879	202.60219	1.0912436	0.025074575	2.1022029	1.9345694	0.33288285	184.35938
0	BrC(N(O)c1ccccc1)C(Br)c1ccccc1	125	10	0.5	1	5	3.057492	8.0395031	625	26	12	31	50.171402	1.6184323	13	5	0.15625	12	32	0	5	0.15625	20	0	12.750552	7.9282031	7.3929682	4.4433756	1	371.07199	18	2	14	0	0	0	1	1	0	0	19	12.957819	9.3804693	8.6983776	6.2996597	0	0.52150291	5.2479277	88	1.8602095	1.194971	-1.194971	0.19836707	0.25646883	10.964937	46.919247	3.1896288	0	10.324173	0	0	26.718348	185.28893	0	0	0	0	11.166143	0.92704546	0.75762081	0.037906408	0.072954521	0.2423792	0.035048116	273.08109	223.17342	11.166143	21.490316	71.397987	10.324173	1.1950001	-1.193	1.1950001	-1.193	0.19832636	0.25649622	0.92704546	0.75762081	0.037906408	0.072954521	0.2423792	0.035048116	273.08109	223.17342	11.166143	21.490316	71.397987	10.324173	0.19832636	0.25649622	14.409972	6.9632001	3.75	14.407037	6.9616942	3.7491546	5.5720768	41.31031	17.451691	8.1126442	1	0	0	1	15	0	0	0	0	256.5386	6.6995511	16.965525	4.8348999	5.7386465	0	29.455601	0	3.185575	0	0	176.43184	4.2803254	94.664932	8.24858	0	0	31.342749	11.317399	2.7567475	176.43184	0	91.908188	23.469999	0.98696631	294.57141	375.97229	4.4200001	1.7774614	-138.88315	-835.65619	66.859238	-8.6023998	8.6023998	-0.37263	59.085819	11.747753	1.4862502	39.165401	0.00297936	-1.9580123	1.1852988	4.3127146	0.23579468	2.6716702	37.679153	1.7603894	-138.57901	-831.26276	64.337807	-8.6953602	8.6953602	-0.61574	0.35607037	3600.2363	3.1148448	1.1943403	-130.95491	-822.25476	51.353241	-9.0488901	9.0488901	-1.15145	500.76001	203.3907	297.36929	468.86102	31.898979	243.0519	354.76157	93.978592	111.70968	0.40616405	0.59383595	0.93629885	0.06370113	0.48536602	0.70844632	302.97815	1.2973127	0.040450942	3.4256384	1.5499305	0.68897879	286.03125
0	Clc1ccccc1C(=O)c1ccc(OC)c(OC)c1	125.5	10	0.5	1	5	3.0664134	8.2033377	708	30	12	32	48.536037	1.5167512	13	6	0.18181819	12	33	1	6	0.18181819	20	0	11.40009	9.0414515	6.0611997	4.0653839	0	276.71899	19	0	15	1	0	0	0	3	0	0	20	13.828063	10.413849	9.1682339	5.7828231	0	0.5023343	5.321928	94	1.9480767	1.3687414	-1.3687414	0.14218643	0.2523056	54.412395	59.969765	16.917038	8.458519	0	0	0	61.274521	54.091755	0	0	0	13.566921	5.0075121	0.9321354	0.48937333	0.067864597	0.067864597	0.51062667	0	255.12399	133.9407	18.574432	18.574432	139.75772	0	1.3710001	-1.368	1.3710001	-1.368	0.14223194	0.25219297	0.9321354	0.48937333	0.067864597	0.067864597	0.51062667	0	255.12399	133.9407	18.574432	18.574432	139.75772	0	0.14223194	0.25219297	15.39	7.1358023	3.5555556	12.11579	5.5372319	2.7280734	3.5309443	39.654308	19.421692	7.5835238	1	0	0	0	13	13.566921	0	0	0	220.49509	30.38307	0	3.6145	21.999775	5.6876111	0	0	30.233366	70.767738	0	127.0029	0	49.635502	7.4770498	23.862217	21.999775	0	16.858006	3.5006065	123.50229	5.6876111	109.91638	35.529999	0.7781992	273.69843	355.5889	3.7097399	5.1236444	-148.86205	-896.49756	-56.021339	-9.0714998	9.0714998	-0.45565	78.926315	14.653763	2.2955735	45.759785	0.056904573	-5.5575681	1.6726518	3.3117263	0.096826501	13.471486	43.464214	4.780107	-148.36288	-885.86011	-64.385658	-9.1038198	9.1038198	-0.53099	1.0847481	3246.5239	3.4252307	4.581337	-137.62283	-879.28046	-57.885811	-9.20014	9.20014	-0.49770999	492.48492	302.8931	189.59183	452.98895	39.495979	415.26645	259.36163	113.30127	155.90482	0.61503017	0.3849698	0.91980267	0.080197334	0.84320641	0.52663869	287.81326	1.1061155	0.085434884	3.4931543	1.5512004	1.0210227	250.17188
0	O=C(OCC)C=1N=C(C)CC=1C	125.5	7	0.42857143	0.75	4	2.5444918	6.8562236	200	14	0	24	36.490227	1.520426	12	6	0.25	0	24	3	6	0.25	21	0	7.5481672	6.2844572	3.9285941	2.784457	0	166.2	12	0	9	0	0	0	1	2	0	0	12	9.1378279	6.7236147	5.6470656	3.3449705	0	0.65002245	4.5849624	56	2.4305692	1.0155413	-1.0155413	0.30732098	0.30581477	38.388474	27.747452	13.399102	0	0	0	14.708499	70.706474	0	0	0	0	19.249496	2.503756	0.80470747	0.4952229	0.11651245	0.19529253	0.50477707	0.078780092	150.2415	92.459732	21.753254	36.461754	94.24353	14.708499	0.95899999	-0.95899999	0.95899999	-0.95899999	0.3253389	0.32429615	0.80470747	0.4295845	0.11651245	0.19529253	0.5704155	0.078780092	150.2415	80.204826	21.753254	36.461754	106.49843	14.708499	0.3253389	0.32429615	10.083333	4.296875	2.4930749	7.6611328	3.1742687	1.8012538	2.0265412	26.545515	17.312485	4.6641212	2	0	0	0	7	19.249496	0	0	0	135.00041	23.911806	0	1.50229	0	10.502212	34.862103	24.908228	0	19.971104	0	17.643185	0	99.978043	4.6742001	34.862103	16.78553	3.9819686	3.185575	0	17.643185	31.428471	99.978043	38.66	0.71544749	186.70326	232.30215	0.84299999	2.4293087	-93.825455	-475.64395	-25.25009	-9.8526802	9.1697702	-5.6174102	26.476967	17.08308	2.2161477	8.4823532	0.020316256	-0.8018102	-1.5197301	1.0730268	0.25993901	1.3379207	6.2662053	2.3906155	-94.17112	-472.4639	-48.15683	-10.01513	9.4695501	-5.7969799	0.36393237	1108.7347	2.582845	2.5601244	-86.722481	-464.03607	-40.468311	-9.8904305	9.2145004	-5.7342	391.67365	265.45325	126.22041	345.75104	45.922607	269.7005	128.36617	139.23283	141.33434	0.67774087	0.32225913	0.8827529	0.11724711	0.68858474	0.32773754	208.36235	0.9655773	0.0751765	2.6658545	1.6483642	0.73093289	172.125
0	Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc(Cl)cc1	125.5	13	0.46153846	0.85714287	7	3.3878481	9.562767	2291	51	23	43	79.116173	1.839911	13	5	0.10869565	23	46	1	5	0.10869565	22	0	18.40836	12.005553	11.39152	6.8034182	0	502.772	30	1	22	1	0	0	1	4	0	1	33	21.302753	14.38854	14.375048	9.7491493	0	0.37824166	6.044394	162	1.5531098	2.3729308	-2.3729308	0.14212033	0.1964733	35.698841	55.45002	0	0	8.458519	19.342672	4.1846013	98.03923	127.36957	0	0	0	13.566921	37.918884	0.7913363	0.69218588	0.1287051	0.20866373	0.30781412	0.079958633	316.55765	276.89459	51.485802	83.471596	123.13465	31.985792	2.372	-2.3729999	2.372	-2.3729999	0.1420742	0.19637589	0.7913363	0.69218588	0.1287051	0.20866373	0.30781412	0.079958633	316.55765	276.89459	51.485802	83.471596	123.13465	31.985792	0.1420742	0.19637589	23.168043	9.8680553	5.0101776	19.505615	8.2562513	4.1732888	5.3681083	59.826309	25.27169	12.154757	4	0	0	0	21	56.468704	0	0	0	298.27545	36.03175	0	5.9208999	0	73.455894	6.8792672	0	29.804539	12.835588	0	244.5515	0	85.102737	11.74813	81.768028	19.596598	3.1014678	5.9423227	15.190106	229.36139	5.6876111	91.982002	77.239998	0.92945433	400.02927	540.93243	5.7880001	3.132009	-234.17175	-1739.1243	44.642071	-9.9119396	9.9119396	-1.28535	65.441925	10.405171	-5.2948341	45.388168	0.07594718	-12.231572	-0.87780076	4.4420161	0.58419365	6.0084214	50.683002	4.9573388	-234.71593	-1715.9042	135.6348	-9.99084	9.99084	-1.62049	1.6161788	12146.857	4.9152594	3.3264623	-216.58208	-1696.2455	36.784969	-9.6342497	9.6342497	-1.23833	683.065	261.47357	421.59143	603.74792	79.317116	620.21533	1000.4365	160.11784	380.2211	0.38279459	0.61720544	0.88388056	0.11611942	0.90798873	1.4646285	430.34171	1.2718846	0.070905067	3.5244367	2.6778867	0.93848717	395.29688
0	O=C(O)Cc1ccc(OC)c(OCc2ccccc2)c1	125.5	11	0.45454547	0.83333331	6	3.2617915	8.3403225	889	26	12	36	50.117302	1.3921472	16	8	0.21621622	12	37	1	8	0.21621622	24	0	11.204974	9.5330153	6.2422805	4.7093778	0	272.29999	20	0	16	0	0	0	0	4	0	0	21	14.372033	10.957819	9.6858721	6.5075679	0	0.48464775	5.3923173	96	1.788502	1.7425773	-1.7425773	0.15146747	0.19817831	33.528431	79.102623	16.917038	0	10.324173	14.708499	0	28.926888	73.529427	0	0	0	13.566921	12.775052	0.81870699	0.45450884	0.09295667	0.18129303	0.54549116	0.088336356	232.00441	128.79828	26.341974	51.374645	154.58076	25.032671	1.743	-1.74	1.743	-1.74	0.151463	0.19827586	0.81870699	0.45450884	0.09295667	0.18129303	0.54549116	0.088336356	232.00441	128.79828	26.341974	51.374645	154.58076	25.032671	0.151463	0.19827586	16.371881	8.4444447	5.3789062	12.084268	6.1247778	3.8515272	3.7006729	42.03669	22.281313	7.6914558	2	0	0	2	13	0	0	0	0	204.41043	36.633049	27.133842	3.16767	21.999775	7.7454643	23.862217	25.385227	6.37115	54.252274	0	141.14548	0	31.413115	7.53128	23.862217	21.999775	25.385227	16.858006	0	180.94014	7.7454643	35.383869	55.759998	0.73084122	283.37906	372.58435	3.1577401	5.127049	-153.92792	-956.63733	-111.41755	-8.9746904	8.9746904	0.043919999	62.341778	11.434605	1.3477969	43.076347	0.041569185	-5.8189011	0.83267224	3.7688022	0.30873933	3.1877806	41.728554	4.8997579	-154.37292	-951.28253	-113.06973	-8.8446598	8.8446598	-0.16006	0.92890269	4032.8838	3.848434	4.8075533	-143.79874	-941.45386	-111.13398	-9.06915	9.06915	-0.02227	527.83875	342.10065	185.73811	421.70374	106.13501	596.28143	323.18433	156.36252	273.09711	0.64811581	0.35188419	0.79892534	0.20107469	1.1296659	0.61227852	304.75043	1.0277896	0.075191401	3.3735673	2.2060258	0.9250676	264.9375
0	Clc1ccc(cc1)C(=O)C([S+2]([O-])([O-])c1ccccc1)=NNc1cccc(O)c1	125.5	12	0.5	1	6	3.3792791	9.3581276	2014	44	18	43	78.28746	1.8206387	15	7	0.15555556	18	45	2	8	0.17777778	25	0	15.983364	11.005553	9.9700537	6.0534182	0	414.86899	28	0	20	1	0	0	2	4	0	1	30	20.148054	13.23384	13.375048	8.7491493	0	0.38983503	5.9068904	144	1.6876951	2.4669175	-2.4669175	0.16890013	0.18852133	37.937645	63.908539	0	8.6190128	10.324173	4.1846013	17.134132	85.784325	94.5354	0	3.8753545	0	13.566921	39.784065	0.77612811	0.62569064	0.14052522	0.22387187	0.37430933	0.083346657	294.66028	237.54607	53.350983	84.993889	142.10811	31.642906	2.4679999	-2.4679999	2.4679999	-2.4679999	0.16896272	0.18841167	0.77612811	0.62569064	0.14052522	0.22387187	0.37430933	0.083346657	294.66028	237.54607	53.350983	84.993889	142.10811	31.642906	0.16896272	0.18841167	22.68	10.346939	6.016376	18.089548	8.179266	4.7257743	5.2842579	55.689896	24.912106	10.967714	5	0	0	2	17	55.004482	0	0	9.4210396	246.00526	38.805	13.566921	4.1540999	25.385227	72.869431	6.8792672	0	27.047791	18.213741	0	232.862	0	47.148819	10.89148	72.033905	42.048233	1.5507339	8.4290028	24.145582	229.36139	6.8095174	46.027912	95.830002	0.83415848	379.65417	497.35031	4.717	6.385982	-217.99666	-1611.9076	-8.3796301	-9.1729698	9.1729698	-0.94683999	74.843025	14.868394	-0.57101518	53.295792	0.06986589	-16.787535	0.60522449	3.9628794	1.9990927	2.0408685	53.866806	6.452435	-218.81099	-1589.2152	110.55385	-9.1152	9.1152	-1.895	2.1695564	6910.2598	4.0812359	6.4242826	-199.42813	-1565.6062	-14.42364	-8.8992596	8.8992596	-0.83341002	619.85236	298.92761	320.92474	487.10034	132.752	737.75336	792.04224	21.997122	54.288898	0.48225617	0.51774383	0.78583288	0.21416713	1.1902082	1.2777917	396.74615	1.1555736	0.16613457	3.5215902	1.959574	1.4353863	359.01562
0	O=C1CCN2C(=O)c3ccccc3CC2C1	125.5	8	0.5	1	4	2.6758657	7.719099	395	27	6	29	42.670017	1.4713799	13	0	0	6	31	2	0	0	23	0	8.9788885	7.7151785	5.6607885	4.4545069	0	215.252	16	0	13	0	0	0	1	2	0	0	18	11.120955	8.5436058	7.7540202	5.5244045	0	0.58587331	5.1699252	88	1.7593359	1.1673274	-1.1673274	0.2185425	0.28628534	70.07254	21.326929	8.458519	0	0	12.949531	0	23.164757	36.764713	0	0	0	27.133842	0	0.79945362	0.4355979	0.13575688	0.20054638	0.5644021	0.064789496	159.78746	87.063309	27.133842	40.083374	112.80752	12.949531	1.166	-1.166	1.166	-1.166	0.2186964	0.2864494	0.79945362	0.4355979	0.13575688	0.20054638	0.5644021	0.064789496	159.78746	87.063309	27.133842	40.083374	112.80752	12.949531	0.2186964	0.2864494	11.111111	4.3491125	1.9660494	8.3705997	3.2088478	1.4279724	1.6787488	34.252308	18.107691	6.0975103	2	0	0	0	11	27.133842	0	0	0	142.07559	21.408051	0	1.41637	0	14.070708	27.844185	18.439579	30.233366	18.868406	0	70.572739	37.736813	0	5.9211502	47.724434	3.1243138	0	10.353119	0	127.17796	29.385973	0	37.380001	0.73630053	199.87083	292.34256	0.80800003	3.1659007	-116.64725	-687.93219	-18.885429	-9.2897396	9.2897396	-0.41396999	201.20148	118.1218	0.094385386	62.90369	0.21903947	-3.3279636	0.22790201	19.393826	0.17395464	0.48409382	62.77953	5.1547489	-116.9473	-675.23077	-34.854351	-9.95825	9.95825	-0.95590001	0.45682403	1892.9664	2.9654996	4.7165794	-107.90005	-690.01691	-5.2752199	-7.3028498	7.3028498	-1.1540999	414.17581	271.75299	142.42282	339.10052	75.075264	316.86398	166.065	129.33017	150.79898	0.65612954	0.34387043	0.81873572	0.18126425	0.76504707	0.40095294	231.5294	1.0245521	0.059053712	2.7466152	1.539819	0.66745412	210.09375
0	[I-].N(C)(C)c1ccc(cc1)C(C=C1[N+](C)C2CCCCC2CC1)c1ccccc1	125.5	13	1	0	0	3.4488404	9.3431797	2031	46	12	64	80.263664	1.2541198	35	7	0.10606061	12	66	1	8	0.12121212	53	0	20.230871	16.748194	10.99975	8.8430414	0	502.48398	29	0	26	0	0	1	2	0	0	0	31	19.509861	18.35516	13.63103	10.898979	0	0.3796615	5.9541965	148	0.000000112	2.3726408	-2.3726408	0.14921582	0.4214713	109.4099	86.100052	6.6995511	0	0	0	8.6190128	113.76311	94.485641	0	0	0	0	58.088055	0.86020136	0.55816466	0.1217357	0.13979864	0.44183537	0.018062949	410.45825	266.33679	58.088055	66.707069	210.82852	8.6190128	2.372	-2.3710001	2.372	-2.3710001	0.14924115	0.42176297	0.86020136	0.55816466	0.1217357	0.13979864	0.44183537	0.018062949	410.45825	266.33679	58.088055	66.707069	210.82852	8.6190128	0.14924115	0.42176297	23.658689	11.039481	5.6266351	21.802179	10.142386	5.1578722	7.6250386	76.647758	41.562244	13.471578	0	1	1	0	24	0	58.088055	0	0	370.168	13.399102	0	1.6397001	76.119713	0	3.9819686	0	10.781946	101.44831	4.4107962	176.43184	113.21043	2.7567475	11.90037	72.995392	0	7.53511	17.520662	2.7567475	289.64227	0	98.691559	7.6799998	0.79321414	477.16531	633.47839	7.8930001	101.5418	-197.99564	-1731.97	196.45183	-1.89024	1.89024	-1.88841	105.16781	20.371134	14.704912	81.671448	0.059057623	-115.2287	1.1050519	9.0372429	0.41274318	-7.0761256	66.966537	101.56087	-198.09946	-1733.6669	226.58369	-2.07112	2.07112	-2.0693099	20.153524	57713.688	10.717125	53.323078	-183.17397	-1705.1267	31.928869	-4.9277601	4.9277601	-4.7074099	835.86304	501.31033	334.55273	667.55493	168.30811	1189.1082	793.22455	166.75758	395.88354	0.59975171	0.40024826	0.7986415	0.20135847	1.4226111	0.94898862	509.89059	1.1769497	0.11483175	4.2774539	2.7507608	1.4494938	426.9375
0	S(C)C(SC)=C[N+](=O)[O-]	125.5	5	0.40000001	0.66666669	3	2.2760136	5.997591	98	8	0	16	32.348515	2.0217822	7	5	0.33333334	0	15	2	6	0.40000001	13	0	6.7905502	3.0773504	4.586257	0.28867513	0	165.237	9	0	4	0	0	0	1	2	0	2	8	7.276021	3.284457	4.2019072	0.40824831	0	0.71696228	4	34	3.3672395	0.77518505	-0.77518505	0.32971209	0.33385271	25.592316	4.0280342	10.426049	0	0	16.745916	0	41.447479	0	39.521236	0	0	33.931049	0	0.7048381	0.66921997	0.19762734	0.29516193	0.33078006	0.097534582	121.01511	114.89977	33.931049	50.676964	56.792313	16.745916	0.77399999	-0.77600002	0.77399999	-0.77600002	0.33074936	0.33376288	0.7048381	0.66921997	0.19762734	0.29516193	0.33078006	0.097534582	121.01511	114.89977	33.931049	50.676964	56.792313	16.745916	0.33074936	0.33376288	9	4.8395061	4.5	10.3635	5.6788144	5.3759999	6.539155	20.211552	13.468449	4.0010371	0	0	0	0	7	0	0	0	0	132.77846	33.931049	0	1.332	0	7.0856161	0	50.935009	0	63.382347	0	17.214357	0	64.439079	4.2109399	7.0856161	0	50.935009	0	0	17.214357	0	127.82143	45.82	0.9475745	171.69208	174.37891	1.835	5.0776243	-79.85965	-333.28915	17.9536	-9.1254101	9.1254101	-1.17831	23.529703	7.0790005	-1.6956102	5.5126238	0.22173974	-5.2030234	-0.621584	0.77770323	0.10408463	10.56022	7.2082338	4.6887698	-83.088303	-336.38196	20.49584	-10.01517	10.01517	-1.47658	1.1261852	826.9751	2.2371368	4.8207235	-73.735802	-319.08694	12.16013	-9.6814804	9.6814804	-1.41134	321.68634	125.88032	195.80602	234.37541	87.310928	97.431366	151.94547	69.925697	54.514103	0.39131385	0.60868615	0.72858369	0.27141634	0.30287692	0.47234043	174.04483	1.1941247	0.14876075	1.7847202	1.6366738	0.68835789	138.375
0	O=C(OCC1OC(Oc2ccc(C)cc2)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C	125.5	12	0.5	1	6	3.3726404	9.678216	2552	45	6	57	84.805351	1.4878132	26	16	0.27586207	6	58	4	16	0.27586207	48	0	17.985743	13.903259	9.6029549	6.0629487	1	438.42899	31	0	21	0	0	0	0	10	0	0	32	23.129028	14.886387	14.561459	7.2613263	0	0.35309514	6	152	2.2889237	3.2093661	-3.2093661	0.080866426	0.10596628	138.9715	70.329056	19.619715	11.154908	0	58.833996	0	43.257484	26.718348	0	0	0	54.267685	15.022536	0.70759594	0.31783187	0.15813358	0.29240406	0.68216813	0.13427047	310.05103	139.26605	69.290222	128.12422	298.90918	58.833996	3.2079999	-3.2079999	3.2079999	-3.2079999	0.081047378	0.10598504	0.70759594	0.31783187	0.15813358	0.29240406	0.68216813	0.13427047	310.05103	139.26605	69.290222	128.12422	298.90918	58.833996	0.081047378	0.10598504	27.246094	13.032024	9.042676	22.250189	10.566556	7.2936072	7.584125	62.31662	43.751381	10.792663	5	0	0	0	16	56.771439	0	0	0	283.08582	79.811295	0	1.45692	10.999887	30.981857	184.84941	20.926258	3.185575	0	0	70.572739	0	171.8735	10.3763	150.4483	10.999887	0	42.830101	0	70.572739	51.908115	166.63008	123.66	0.79700571	438.17523	550.09515	1.24322	5.9234419	-271.07761	-2220.1445	-382.63525	-9.1841297	9.1841297	0.19073001	89.155754	35.742069	-4.3316846	40.412212	0.087235779	-3.8382251	0.96410578	5.1686707	0.41400132	6.7814579	44.743896	5.1576104	-272.0856	-2181.6301	-357.67389	-9.0865898	9.0865898	-0.04349	1.1990231	7817.2153	4.2225657	5.3919406	-252.64479	-2187.9482	-387.36844	-9.2612	9.2612	0.095389999	703.71228	460.84305	242.86925	511.06348	192.64882	1478.3845	779.12457	217.9738	699.25995	0.65487421	0.34512576	0.7262392	0.2737608	2.1008365	1.1071634	461.99661	1.0893492	0.1340308	3.4485404	2.7302837	1.2625182	402.46875
0	O=C1Cc2cc3OCOc3cc21	125.6	6	0.5	1	3	2.3573334	6.8636999	179	15	6	18	26.264662	1.4591479	6	0	0	6	20	1	0	0	13	0	6.2936592	5.0689139	3.8015301	2.6118073	0	162.144	12	0	9	0	0	0	0	3	0	0	14	8.1293917	5.7151785	5.8433366	3.4494898	0	0.71067685	4.8073549	70	1.7527769	0.99167138	-0.99167138	0.16921392	0.31768829	19.440624	17.061544	16.917038	29.659792	0	0	0	26.718348	0	0	0	0	13.566921	5.0075121	0.85530752	0.35282505	0.1446925	0.1446925	0.64717495	0	109.79735	45.292782	18.574432	18.574432	83.079002	0	0.991	-0.99199998	0.991	-0.99199998	0.16952573	0.31754032	0.85530752	0.35282505	0.1446925	0.1446925	0.64717495	0	109.79735	45.292782	18.574432	18.574432	83.079002	0	0.16952573	0.31754032	7.4081631	2.4943311	1	5.4826422	1.7897929	0.70018435	0.81773287	22.246758	11.349242	4.1311851	1	0	0	0	6	13.566921	0	0	0	80.151016	30.38307	0	1.15407	21.999775	5.6876111	0	22.984112	30.233366	18.868406	0	35.286369	0	10.486856	4.0599499	23.862217	21.999775	0	16.858006	0	54.154774	28.671722	0	35.529999	0.82362235	128.37178	196.86693	1.281	2.7112582	-95.100449	-439.18036	-24.37702	-9.1259604	9.1259604	-0.64393997	39.227726	23.386356	-0.16296062	15.446395	0.000018	-3.5272233	-2.7306395	2.2038398	0.011266105	0.92175531	15.609356	2.5068457	-95.406807	-439.81238	-59.78788	-9.11831	9.11831	-0.75398999	0.46895286	959.20941	2.4322391	2.5345867	-88.347206	-429.59451	-41.666321	-9.17694	9.17694	-0.61918998	331.54901	215.35028	116.19872	260.49307	71.055939	213.41214	115.26913	99.151573	98.143013	0.64952779	0.35047221	0.78568494	0.21431504	0.643682	0.34766844	162.54599	1.1012646	0.031337712	2.372684	1.2641287	0.42002344	147.23438
0	Clc1ccc(cc1)C(=O)c1[nH0]oc2CC(C)(C)CC(=O)c21	126	11	0.45454547	0.83333331	6	3.1605334	8.4859772	902	34	11	35	57.467049	1.6419157	14	4	0.10810811	11	37	2	4	0.10810811	24	0	12.529467	9.7236147	7.0710807	5.4855809	0	303.745	21	0	16	1	0	0	1	3	0	0	23	15.198306	10.784093	9.8718109	6.8232632	0	0.48250595	5.523562	116	1.6727867	1.4159026	-1.4159026	0.15198724	0.25299314	66.784775	19.270084	8.458519	15.158071	8.458519	0	0	49.019615	77.962563	0	0	0	27.133842	5.9023595	0.85081804	0.57529867	0.11877187	0.14918198	0.4247013	0.030410102	236.65363	160.01839	33.036201	41.49472	118.12997	8.458519	1.418	-1.416	1.418	-1.416	0.151622	0.25282487	0.85081804	0.57529867	0.11877187	0.14918198	0.4247013	0.030410102	236.65363	160.01839	33.036201	41.49472	118.12997	8.458519	0.151622	0.25282487	15.879017	5.8938775	3.2	12.30864	4.506043	2.4206407	2.6411076	43.181103	19.556898	8.0802813	3	0	0	0	13	38.019104	0	0	0	192.18665	37.97747	0	3.74037	0	30.971819	0	0	62.301151	28.602526	0	74.073341	18.868406	105.80067	7.816	57.458553	19.596598	0	14.576718	3.5006065	108.30955	11.375222	105.80067	60.169998	0.80619293	278.14835	376.76462	3.0999999	4.7090783	-163.91577	-1042.6398	-8.9410295	-9.7740097	9.7740097	-0.78918999	50.883823	6.9746408	-0.95361286	31.623489	0.19961715	-3.3359048	0.65049052	4.8154888	0.36837411	6.6200976	32.577103	4.4144206	-163.46648	-1033.2959	-35.676029	-9.8672104	9.8672104	-0.89635998	0.74581945	4886.8105	4.0110512	4.4698944	-150.4221	-1021.1304	-27.26482	-9.5207005	9.5207005	-0.94200999	518.87775	269.28674	249.59097	443.96039	74.917343	381.84863	353.42081	19.695787	28.427811	0.51897919	0.48102078	0.85561657	0.14438343	0.73591256	0.6811254	303.19702	1.1145327	0.059326198	3.8560007	1.2805687	0.93920487	272.53125
0	O(C)c1ccc2ccccc2c1C	126	7	0.42857143	0.75	4	2.4628189	7.111197	228	20	10	25	30.057304	1.2022922	12	3	0.11538462	11	26	0	3	0.11538462	15	0	7.8723497	7.4641018	4.3504062	3.7380338	0	172.22699	13	0	12	0	0	0	0	1	0	0	14	9.2591486	8.552042	6.3256984	5.2103434	0	0.64772749	4.8073549	66	2.0352752	0.73958242	-0.73958242	0.10722376	0.47003773	37.793816	46.846992	0	0	0	0	0	37.628201	61.274521	0	0	0	0	2.503756	0.98654234	0.54505754	0.013457634	0.013457634	0.45494246	0	183.54353	101.40648	2.503756	2.503756	84.640808	0	0.73900002	-0.741	0.73900002	-0.741	0.10690122	0.46963564	0.98654234	0.54505754	0.013457634	0.013457634	0.45494246	0	183.54353	101.40648	2.503756	2.503756	84.640808	0	0.10690122	0.46963564	9.5510206	4.0221605	1.7751479	6.834352	2.7888172	1.1980518	1.4661353	29.923515	15.034484	5.4589691	0	0	0	0	11	0	0	0	0	166.54347	10.962276	0	3.1568201	10.999887	0	0	0	3.185575	35.383869	0	111.00504	0	38.569443	5.5237002	0	10.999887	0	8.4290028	5.1459289	105.85911	0	68.709885	9.2299995	0.66137642	186.04729	260.40692	3.378	1.2585027	-87.654015	-486.7688	-2.06107	-8.3463497	8.3463497	-0.28812999	47.778263	6.8593922	0.051762544	36.161621	0.0000474	-1.3713815	0.25282997	4.5941844	0.01029576	-0.089810252	36.109856	1.3707392	-87.831619	-483.94012	-1.84735	-8.3415604	8.3415604	-0.41398999	0.31485528	1178.0652	2.6153755	1.1099577	-82.378296	-477.54016	-2.1503601	-8.4725904	8.4725904	-0.40584999	380.6998	247.33073	133.36906	378.84579	1.8539953	182.7774	98.826477	113.96166	83.950935	0.64967394	0.35032606	0.99513006	0.004869967	0.48010904	0.25959161	207.66011	0.89526701	0.018693844	2.6317225	1.6948619	0.35982341	192.375
0	O=C1CCC2C3CCC4CC(OC(=O)C)(CCC4(C)C3CCC12C)CC	126	12	0.5	1	6	3.2981906	9.1108255	1527	54	0	62	74.246056	1.197517	36	7	0.10769231	0	65	2	7	0.10769231	63	0	17.105213	15.880469	10.968857	10.152361	1	360.53799	26	0	23	0	0	0	0	3	0	0	29	18.742277	16.03517	12.239583	10.323081	0	0.42228913	5.8579812	152	1.5580612	1.5384574	-1.5384574	0.16870916	0.20070325	181.00288	0	8.458519	0	0	14.708499	0	78.311821	56.243034	0	0	0	27.133842	2.503756	0.87961286	0.44573623	0.080457725	0.12038716	0.55426377	0.039929431	324.01627	164.19244	29.637598	44.346096	204.16991	14.708499	1.539	-1.538	1.539	-1.538	0.16894087	0.20091027	0.87961286	0.44573623	0.080457725	0.12038716	0.55426377	0.039929431	324.01627	164.19244	29.637598	44.346096	204.16991	14.708499	0.16894087	0.20091027	19.322235	6.5187869	2.865052	17.981146	6.0481954	2.6525397	4.1828265	66.890549	43.18745	10.299275	2	0	0	0	21	27.133842	0	0	0	284.55292	25.670774	0	5.3101001	0	13.433075	58.724319	0	17.643185	0	0	0	188.68405	133.30406	10.1522	58.724319	0	17.643185	0	0	188.68405	13.433075	133.30406	43.369999	0.67617542	368.36237	533.2019	5.2329998	3.9672318	-190.98839	-1734.4042	-171.85732	-10.00777	10.00777	1.0115401	98.177086	28.745607	-3.4073522	45.597931	0.023232028	-2.0872371	0.44611624	10.816998	0.076911204	12.547204	49.005283	3.6241739	-191.58058	-1701.9347	-108.30615	-10.39466	10.39466	0.77344	0.69778931	5834.1851	4.0226717	3.8393881	-180.55637	-1710.5531	-167.48161	-10.2522	10.2522	0.89556003	599.80249	467.69955	132.10292	542.30359	57.498901	719.78961	203.1743	335.59662	516.6153	0.77975595	0.22024405	0.90413696	0.095863059	1.2000444	0.33873534	398.51666	0.94641036	0.12886953	3.5937557	1.617474	1.2901008	380.95312
0	Clc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1sccc1	126	11	0.45454547	0.83333331	6	3.2517772	9.369627	1863	46	22	40	73.419014	1.8354753	12	5	0.11627907	22	43	1	5	0.11627907	20	0	16.591793	10.928204	10.862992	5.9373927	0	429.90399	28	0	20	1	0	0	1	4	0	2	31	19.725405	13.104083	13.4812	8.5244045	0	0.39893496	5.9541965	152	1.5709885	2.4031842	-2.4031842	0.14031756	0.19399992	35.503479	46.919247	0	19.760618	8.458519	19.342672	4.1846013	53.204216	108.25452	14.230966	0	0	13.566921	37.918884	0.76899731	0.62869483	0.14248392	0.23100272	0.37130517	0.088518791	277.87305	227.17551	51.485802	83.471596	134.16914	31.985792	2.404	-2.404	2.404	-2.404	0.14018303	0.19384359	0.76899731	0.62869483	0.14248392	0.23100272	0.37130517	0.088518791	277.87305	227.17551	51.485802	83.471596	134.16914	31.985792	0.14018303	0.19384359	21.240376	9.0133333	4.396462	17.304888	7.2842941	3.5327299	4.5019245	55.489517	25.168484	11.239804	4	0	0	0	19	56.468704	0	0	0	260.30264	36.03175	0	5.1465998	0	73.455894	6.8792672	0	27.977365	12.835588	0	222.02605	0	70.426331	10.69343	81.768028	19.596598	3.1014678	4.115149	12.135002	209.89104	5.6876111	77.305595	77.239998	0.8749069	361.34464	491.37112	4.52	5.5472913	-215.57227	-1597.4624	43.378681	-9.74681	9.74681	-1.17616	48.487957	11.364245	-5.4087176	29.629679	0.088529043	-13.093045	-1.433412	3.823998	0.61435729	5.0149169	35.038399	7.4447761	-217.85086	-1578.0962	135.22337	-9.8937998	9.8937998	-1.61555	2.0917785	7357.2026	4.136858	5.4366221	-198.36443	-1552.1349	39.83696	-9.5686903	9.5686903	-1.27345	610.05969	297.70145	312.35825	518.66949	91.390198	715.67432	750.90924	14.656789	35.234921	0.48798743	0.5120126	0.85019469	0.14980534	1.1731217	1.2308782	390.86487	1.1988608	0.10946253	3.5813792	1.9603391	1.1849037	358.59375
0	c1ccc(cc1)C=Cc1ccccc1	126	9	0.44444445	0.80000001	5	2.948199	7.2638764	343	15	12	26	25.888914	0.99572748	12	2	0.074074075	12	27	1	3	0.11111111	14	0	7.9282031	7.9282031	4.7320509	4.7320509	0	180.25	14	0	14	0	0	0	0	0	0	0	15	9.6399822	9.6399822	6.9494896	6.9494896	0	0.61744827	4.9068904	66	1.6164044	0.74471855	-0.74471855	0.083738327	0.082881019	0	51.184631	0	0	0	0	0	4.4170794	147.05885	0	0	0	0	0	1	0.74743664	0	0	0.25256336	0	202.66055	151.47592	0	0	51.184631	0	0.74400002	-0.74599999	0.74400002	-0.74599999	0.083333336	0.083109923	1	0.74743664	0	0	0.25256336	0	202.66055	151.47592	0	0	51.184631	0	0.083333336	0.083109923	10.515555	5.7777777	3.5918367	6.7662554	3.5759575	2.1572459	1.7282743	32.641518	13.118484	6.0902848	0	0	0	0	14	0	0	0	0	194.11902	0	0	3.8570001	0	0	0	0	6.37115	0	0	176.43184	35.286369	0	6.1812	0	0	0	6.37115	0	176.43184	35.286369	0	0	0.62848568	202.66055	286.80048	4.8518	0.004690416	-84.837029	-470.91309	60.92915	-8.4927301	8.4927301	-0.47332999	42.623837	3.4192233	0.33072934	35.435444	0.0000578	-0.60604364	0.44981104	3.1624703	0.70777154	0.15682942	35.104713	0.003605551	-84.906029	-468.1543	63.566959	-8.4088697	8.4088697	-0.53004003	0.000404828	2115.0894	3.4255216	0.024372116	-79.888428	-462.71066	61.809391	-8.6372204	8.6372204	-0.60007	415.33063	207.84103	207.48961	415.33063	0	154.63373	154.78725	0.35143602	0.15351081	0.50042307	0.49957693	1	0	0.37231478	0.37268439	224.4386	0.84106153	0.00000748	3.4900517	1.4345675	0.00954656	214.3125
0	O=C(OC(=CC=C(OC(=O)C)c1ccccc1)c1ccccc1)C	126	11	0.45454547	0.83333331	6	3.2790182	8.9061298	1402	31	12	42	56.980122	1.3566695	18	9	0.20930232	12	43	4	11	0.25581396	27	0	13.561196	11.928204	7.4567957	6.2320509	1	322.35999	24	0	20	0	0	0	0	4	0	0	25	17.363596	13.949383	11.558551	8.7708569	0	0.42571631	5.643856	114	1.917949	1.7168525	-1.7168525	0.1537772	0.16153538	67.504753	68.101669	0	0	0	29.416998	0	24.509808	122.54904	0	0	0	32.141354	0	0.82116753	0.52059239	0.09337347	0.17883244	0.47940761	0.085458979	282.66528	179.2002	32.141354	61.558353	165.02342	29.416998	1.716	-1.716	1.716	-1.716	0.15384616	0.16142191	0.82116753	0.52059239	0.09337347	0.17883244	0.47940761	0.085458979	282.66528	179.2002	32.141354	61.558353	165.02342	29.416998	0.15384616	0.16142191	20.313601	10.871094	7.4243975	14.084927	7.4069257	4.9950089	4.3469172	50.410275	25.425726	9.3856888	2	0	0	0	16	27.133842	0	0	0	252.93591	51.341549	0	4.1947999	0	15.490929	69.724205	0	6.37115	0	0	222.20506	0	66.652031	9.2370005	69.724205	0	0	6.37115	10.486856	211.71822	15.490929	66.652031	52.599998	0.71452278	344.22363	451.15427	5.178	4.89641	-177.27737	-1236.6107	-70.748817	-8.8758497	8.8758497	-0.66145003	76.894257	13.787181	-3.8247712	41.290543	0.099913806	-2.5703442	0.38799095	4.1539326	0.16771117	17.174696	45.115314	4.8178749	-177.72302	-1224.8925	-78.296822	-8.8618298	8.8618298	-0.66755003	0.81908607	4827.4829	3.8698113	4.6779523	-165.65056	-1216.9609	-67.282417	-8.9846802	8.9846802	-0.71402001	607.13678	374.31491	232.82187	510.3804	96.756378	642.3244	399.52234	141.49303	242.80205	0.61652482	0.38347515	0.84063494	0.15936504	1.0579566	0.65804338	366.41013	1.0161072	0.16193262	3.2273948	2.356391	1.2987312	317.25
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1OC)COc1ccccc1	126	13	0.46153846	0.85714287	7	3.4875524	8.8510351	1447	35	17	40	69.390259	1.7347564	16	6	0.13953489	17	43	0	6	0.13953489	26	0	13.863492	9.9806099	8.411622	4.3802624	0	340.40698	24	0	17	0	0	0	4	2	0	1	27	16.35516	11.53517	11.847668	6.2079082	0	0.44886449	5.7548876	128	1.2972752	1.8842685	-1.8842685	0.11041796	0.18445416	27.206198	80.897827	28.692327	11.190562	13.166624	0	0	36.764713	93.290039	18.842079	0	3.8753545	0	5.0075121	0.93086487	0.49471074	0.027851807	0.069135129	0.50528926	0.041283324	296.88376	157.77969	8.8828669	22.049492	161.15353	13.166624	1.885	-1.885	1.885	-1.885	0.11034483	0.18461539	0.93086487	0.49471074	0.027851807	0.069135129	0.50528926	0.041283324	296.88376	157.77969	8.8828669	22.049492	161.15353	13.166624	0.11034483	0.18461539	17.415638	8.1314831	3.9077277	13.629498	6.2911377	2.9984276	3.5727105	49.492687	26.243313	9.4495268	2	0	0	1	14	18.842079	0	0	9.4210396	230.63812	46.281738	0	3.3476	21.999775	52.990814	0	0	5.513495	36.076946	0	158.78867	2.3471277	63.632656	9.2065697	0	57.10236	0.69307917	18.347479	17.888229	179.71492	0	67.603409	61.200001	0.78548282	318.93323	433.37296	3.348	6.0862045	-175.81781	-1273.2356	117.12869	-8.5560102	8.5560102	-0.5862	75.102394	21.427683	5.6817875	44.269665	0.003446487	-4.0781798	-0.29929057	5.7212892	0.65580553	3.9795959	38.587879	5.6643372	-177.72627	-1270.9304	53.506969	-8.9819803	8.9819803	-0.33585	0.76371449	4768.6777	3.7428269	6.4258056	-159.51382	-1243.001	91.322823	-9.05509	9.05509	-0.87502003	558.43561	308.34637	250.08923	545.09875	13.33681	581.23291	471.41818	58.257137	109.8147	0.55216104	0.44783899	0.97611755	0.023882449	1.0408236	0.84417647	350.47397	1.0830747	0.14492567	3.3981609	1.9646988	1.2936494	314.29688
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1ccc(C)cc1)c1ccc(OC)cc1	126	15	0.46666667	0.875	8	3.5167551	9.2075939	1856	47	12	43	69.281181	1.6111903	16	6	0.13043478	12	46	4	6	0.13043478	30	0	14.709171	11.773502	8.3795414	5.842093	0	364.35699	27	0	20	0	0	0	2	5	0	0	30	19.129028	13.430357	13.007239	7.8433366	0	0.41024774	5.9068904	148	1.4277159	2.2277083	-2.2277083	0.11987063	0.15617427	44.267742	66.342705	6.6995511	4.9049287	21.408051	12.949531	0	67.767296	51.228157	10.885262	0	5.9023595	40.700764	2.503756	0.75126821	0.53339952	0.14634302	0.24873178	0.46660051	0.10238876	252.09563	178.98759	49.106876	83.464462	156.57251	34.357582	2.2279999	-2.227	2.2279999	-2.227	0.11983842	0.15626404	0.75126821	0.53339952	0.14634302	0.24873178	0.46660051	0.10238876	252.09563	178.98759	49.106876	83.464462	156.57251	34.357582	0.11983842	0.15626404	20.280001	8.3935947	3.7732427	14.546629	5.9374552	2.6415818	3.1988871	52.07869	26.177313	9.7254047	4	0	0	0	14	51.586025	0	0	0	206.61897	64.621315	0	2.1307199	14.124202	18.961926	65.411842	0	34.644161	54.78373	0	141.14548	0	41.326191	9.67945	82.805412	30.39975	7.53511	18.083227	2.7567475	141.14548	18.961926	68.709885	85.269997	0.78768134	335.56009	462.56903	2.322	3.4932256	-207.81673	-1492.9984	-30.3489	-8.68571	8.68571	-0.80883002	331.92349	178.36647	-5.8929195	88.086479	0.546866	-0.97160536	-2.2613688	60.579914	1.0806565	8.5489111	93.590645	0							0.57276797	6646.0962	4.2709036	1.5511296	-190.99986	-1399.7314	-41.328339	-8.6501503	8.6501503	-0.86754	600.76196	336.26547	264.49646	476.18237	124.57955	749.19952	589.03357	71.769035	160.16591	0.55973166	0.44026834	0.79263073	0.20736925	1.2470821	0.98047757	364.42908	1.0946274	0.036549181	4.5250287	1.8808848	0.86508775	332.85938
0	ON=Cc1ccc(C)cc1	126	7	0.42857143	0.75	4	2.4925668	6.2827125	127	10	6	19	28.181297	1.4832262	9	3	0.15789473	6	19	1	4	0.21052632	12	0	5.7811785	4.8867512	3.0682411	2.6100423	0	135.166	10	0	8	0	0	0	1	1	0	0	10	7.3973413	5.6902347	4.8256984	3.6185918	0	0.72192812	4.321928	44	2.1773739	0.72625756	-0.72625756	0.33956668	0.36616713	12.796158	38.072845	0	0	10.324173	0	0	20.956217	51.228157	10.885262	0	0	11.166143	0	0.86173546	0.60629487	0.071840823	0.13826457	0.39370513	0.066423744	133.93864	94.235779	11.166143	21.490316	61.193176	10.324173	0.727	-0.72600001	0.727	-0.72600001	0.33975241	0.36639118	0.86173546	0.60629487	0.071840823	0.13826457	0.39370513	0.066423744	133.93864	94.235779	11.166143	21.490316	61.193176	10.324173	0.33975241	0.36639118	8.1000004	4	2.6508875	5.5951948	2.6337521	1.6774408	1.4736356	21.983137	9.8388634	4.1079516	2	0	0	1	8	10.885262	0	0	0	117.35902	0	16.965525	1.80312	0	0	42.818459	0	6.37115	19.399862	0	70.572739	0	33.326015	4.1401801	0	19.399862	25.604103	6.37115	0	70.572739	0	50.540371	32.59	0.69468254	155.42896	194.57233	2.3770001	0.98646897	-72.590004	-327.40546	17.14102	-9.0306902	9.0306902	-0.17329	22.570753	1.5388002	0.14585124	19.410126	0.000187894	-2.2754407	0.31596977	1.3941174	0.097819753	-0.088448524	19.264275	0.70113409	-72.780754	-326.16852	7.5533299	-9.0672903	9.0672903	-0.37178999	0.12818047	910.19977	2.5949838	0.94940299	-66.808205	-317.53995	21.15152	-9.1878204	9.1878204	-0.35679999	335.99725	196.77148	139.22575	276.3735	59.623745	143.05287	101.0779	57.545723	41.974968	0.58563423	0.41436577	0.8225469	0.17745309	0.42575607	0.30082956	169.5065	0.92867672	0.01167621	2.6790018	1.2494986	0.28948358	145.54688
0	Brc1ccc2oc3CCC(C)(c4cc(oc4c3c2c1)C)c1ccccc1	126.5	11	0.45454547	0.83333331	6	3.1474874	9.1442003	1439	51	20	45	60.38084	1.3417965	19	3	0.06122449	21	49	0	3	0.06122449	28	0	16.390823	13.610366	9.7316513	7.9331746	0	407.30698	26	1	23	0	0	0	0	2	0	0	30	17.88854	15.474327	12.559499	10.349155	0	0.43230852	5.9068904	152	1.4649168	1.5107812	-1.5107812	0.094679266	0.30417407	58.02446	40.597015	33.834076	0	0	0	0	78.677147	123.64705	0	0	0	0	5.0075121	0.98526281	0.61018091	0.014737198	0.014737198	0.38981906	0	334.77975	207.33171	5.0075121	5.0075121	132.45555	0	1.51	-1.51	1.51	-1.51	0.094701983	0.30463576	0.98526281	0.61018091	0.014737198	0.014737198	0.38981906	0	334.77975	207.33171	5.0075121	5.0075121	132.45555	0	0.094701983	0.30463576	18.055555	6.8052931	2.9512141	14.287813	5.3314667	2.2955258	2.9298077	57.803066	25.892933	10.745372	0	0	0	0	20	0	0	0	0	287.42157	38.841591	0	7.08919	0	0	0	0	17.268791	37.883099	0	177.88733	18.868406	112.60612	10.8294	19.014692	0	0	17.268791	19.098675	196.52547	0	112.60612	26.280001	0.80898064	339.78726	503.48175	7.0339999	2.3681917	-182.02136	-1401.6915	45.579762	-8.29391	8.29391	-0.50080001	58.766315	8.1060209	-2.9617589	43.474968	0.044669889	-3.2152922	0.53341234	7.1608748	0.18949299	-0.55363244	46.436729	1.9650685	-182.09161	-1391.8988	16.12821	-8.4549103	8.4549103	-0.65135998	0.66287643	7339.439	4.2449298	1.8302516	-171.56865	-1382.5012	25.808781	-8.3866396	8.3866396	-0.57283002	606.84668	341.97781	264.86887	595.302	11.54467	516.38647	399.952	77.10894	116.4345	0.56353247	0.43646753	0.98097599	0.019024031	0.85093403	0.65906596	375.30408	1.1412157	0.12606321	3.3929482	2.0127566	1.2046791	356.90625
0	OC1(CCCCC1)C1(O)CCCCC1	126.5	7	0.42857143	0.75	4	2.4861236	7.3376312	273	23	0	36	42.990253	1.1941737	22	3	0.081081077	0	37	0	3	0.081081077	37	0	8.9654951	8.0710678	6.1114273	5.6642137	0	198.306	14	0	12	0	0	0	0	2	0	0	15	10.071068	8.0710678	6.6642137	5.6642137	0	0.61744827	4.9068904	74	2.0865726	1.1638381	-1.1638381	0.18068117	0.33143196	85.307716	0	0	0	20.648346	0	0	34.805252	52.207878	0	0	0	0	15.535081	0.82646197	0.49182785	0.074507251	0.17353804	0.50817215	0.0990308	172.32085	102.54821	15.535081	36.183426	105.95606	20.648346	1.166	-1.1619999	1.166	-1.1619999	0.18010291	0.33218589	0.82646197	0.49182785	0.074507251	0.17353804	0.50817215	0.0990308	172.32085	102.54821	15.535081	36.183426	105.95606	20.648346	0.18010291	0.33218589	10.515555	3.8677685	1.8834721	10.515555	3.8677685	1.8834721	2.9051239	37.393448	24.050554	5.6379304	2	0	0	2	12	0	0	0	0	158.08495	0	27.133842	2.3768001	50.770454	0	0	0	0	0	0	0	188.68405	0	5.6069598	0	50.770454	0	0	0	188.68405	0	0	40.459999	0.66927779	208.50427	296.29849	2.9920001	0.6428476	-107.66267	-721.42804	-144.39207	-10.10874	10.10874	3.2095799	33.663662	4.7809577	-0.16841742	22.657795	0	1.5279227	0.31390524	4.7183647	0.38101539	1.1926383	22.826212	0.24913651	-108.07582	-708.10986	-111.0748	-10.37819	10.37819	2.89642	0.28683507	1386.3979	2.6440887	0.36746427	-101.91817	-709.65057	-125.53018	-10.4455	10.4455	2.70661	398.88983	325.70337	73.186462	352.72006	46.169769	379.77014	85.042671	252.51691	294.72745	0.81652462	0.18347538	0.88425434	0.11574567	0.95206773	0.21319839	238.91574	0.91629368	0.20444997	2.5634518	1.2168965	1.159094	216.42188
0	S1c2[nH0][nH0]c([nH0]2NC1c1occc1)c1ccc(OCCCC)cc1	126.5	15	0.46666667	0.875	8	3.6101356	8.8270817	1510	33	16	42	71.931816	1.7126622	18	7	0.15555556	16	45	0	7	0.15555556	29	0	14.123005	10.240123	8.8813047	5.022491	0	342.423	24	0	17	0	0	0	4	2	0	1	27	16.35516	11.53517	11.847668	6.4150147	0	0.44886449	5.7548876	128	1.2570944	1.8982385	-1.8982385	0.10976361	0.24511674	32.066242	80.303169	26.464941	11.190562	13.166624	0	0	82.230736	47.20961	18.842079	0	3.8753545	0	5.0075121	0.93117207	0.49059448	0.02772804	0.068827912	0.50940555	0.041099872	298.30734	157.1653	8.8828669	22.049492	163.19154	13.166624	1.897	-1.899	1.897	-1.899	0.10964681	0.24486572	0.93117207	0.49059448	0.02772804	0.068827912	0.50940555	0.041099872	298.30734	157.1653	8.8828669	22.049492	163.19154	13.166624	0.10964681	0.24486572	17.415638	8.1314831	3.9077277	13.801432	6.3743911	3.0394487	3.6656551	50.826275	28.429726	9.5072985	2	0	0	1	14	18.842079	0	0	9.4210396	230.63812	46.281738	0	3.9324999	10.999887	52.990814	0	20.926258	5.4488211	10.200425	0	131.27904	40.083939	70.788986	9.2639704	9.5073462	46.102474	0.69307917	13.039376	23.401724	163.50235	20.926258	65.545555	65.110001	0.77951914	320.35684	439.27466	3.678	5.1591902	-177.01694	-1212.1671	109.26092	-8.4374104	8.4374104	-0.70068002	44.376488	15.789716	1.578787	26.589872	0.017669605	-0.93558967	-0.79530579	4.4391704	0.23621438	-1.6646329	25.011086	4.8846121	-178.98384	-1211.6683	38.073738	-8.8101196	8.8101196	-0.57243001	0.28860167	7840.6211	4.7851305	5.8228197	-160.87076	-1181.9777	76.877609	-8.8159599	8.8159599	-0.98830003	618.44263	379.62891	238.81369	591.19012	27.252474	720.15607	453.5072	140.81522	266.64883	0.61384666	0.38615337	0.95593369	0.044066295	1.1644671	0.73330522	363.85559	1.0554868	0.025316127	5.0573173	1.6472803	0.80467188	324.42188
0	O=[N+]([O-])c1ccc(OC(CCCCCCCCCCCC)C(=O)NN)cc1	126.5	19	0.47368422	0.89999998	10	3.9933643	9.1666393	2484	33	6	60	88.754982	1.4792497	33	18	0.30000001	6	60	2	18	0.30000001	52	0	16.322483	13.164926	9.9967785	8.2253971	1	379.50101	27	0	20	0	0	0	3	4	0	0	27	19.907566	13.916003	13.078918	9.0816813	0	0.38094658	5.7548876	118	2.143332	2.3200905	-2.3200905	0.11692828	0.14309844	131.14445	33.813484	22.142954	8.6190128	0	19.649082	0	33.211121	105.76081	0	0	10.389583	51.373325	2.503756	0.79953599	0.485511	0.15352485	0.20046398	0.514489	0.046939146	334.69183	203.23859	64.266663	83.915741	215.36899	19.649082	2.3310001	-2.3169999	2.3310001	-2.3169999	0.11625911	0.14328873	0.79953599	0.485511	0.15352485	0.20046398	0.514489	0.046939146	334.69183	203.23859	64.266663	83.915741	215.36899	19.649082	0.11625911	0.14328873	25.037037	15.869141	11.555555	21.200045	13.346565	9.6699619	10.479548	63.71217	38.88583	10.723882	2	0	0	2	18	13.566921	0	0	9.4210396	279.02243	64.542404	21.480953	4.6430998	61.662781	12.344399	30.330866	50.935009	0	0	0	70.572739	207.55246	41.326191	10.63035	30.947832	10.999887	68.823235	11.712077	35.531414	278.12518	5.2587838	33.326015	110.17	0.70701241	418.60757	536.76709	5.6500001	6.5919409	-213.18311	-1546.7179	-99.51638	-10.14781	10.14781	-1.14556	51.867992	18.787125	0.87374294	43.673595	0.02758169	-4.0464439	1.3604525	4.6139083	0.61529213	-16.594673	42.799854	6.8237829	-213.88226	-1533.4277	-54.290039	-10.02903	10.02903	-1.35799	1.2080643	17282.627	6.748363	6.6055894	-196.78477	-1518.2861	-90.500237	-9.9505301	9.9505301	-1.25468	745.50165	533.68323	211.81844	601.91217	143.58946	1244.0155	490.78329	321.86478	753.23224	0.71587127	0.28412873	0.80739212	0.19260785	1.6686959	0.65832627	455.44418	0.96209401	0.024908189	6.6069984	1.1483805	1.0427382	394.45312
0	Clc1[nH0]c([nH0]c(C)c1CC)NC(=O)N[S+2]([O-])([O-])c1sccc1	126.5	12	0.5	1	6	3.3586454	8.6071835	1135	32	11	35	73.644753	2.1041358	13	8	0.22222222	11	36	1	8	0.22222222	24	0	14.141713	7.4391575	8.9757242	3.0160019	0	360.84601	22	0	12	1	0	0	4	3	0	2	23	16.328062	8.2925291	10.330536	3.7676203	0	0.4530769	5.523562	112	1.8316673	1.9772493	-1.9772493	0.15220048	0.21317433	82.659904	41.842117	0	8.6190128	17.440542	25.92128	10.105608	36.357082	60.58453	16.760487	0	0	0	25.068964	0.75861657	0.42651606	0.077050038	0.24138342	0.57348394	0.16433339	246.82314	138.77106	25.068964	78.536392	186.58847	53.46743	1.975	-1.977	1.975	-1.977	0.15240507	0.21294892	0.75861657	0.42651606	0.077050038	0.24138342	0.57348394	0.16433339	246.82314	138.77106	25.068964	78.536392	186.58847	53.46743	0.15240507	0.21294892	18.340265	7.7134986	4.75	17.391748	7.2952981	4.4838929	5.7671809	44.57431	28.305691	8.7669449	5	0	0	2	10	56.948597	0	0	13.757783	181.73871	58.938034	0	2.59899	16.404997	104.58345	6.6407428	0	5.9423227	18.868406	0	54.17416	0	162.83968	8.5156202	72.033905	33.57106	16.404997	5.9423227	22.981623	69.970787	4.8299561	143.7191	101.05	0.92241633	325.35953	391.19644	1.932	5.3508368	-184.95992	-1155.2125	-24.88777	-9.5053902	9.5053902	-1.0932699	19.519459	9.1752348	-12.75817	8.1963186	0.013164091	-52.545544	0.27833688	1.6316721	7.0167713	0.22473125	20.954489	6.2082562	-187.27493	-1150.0522	87.978729	-9.7791204	9.7791204	-2.21649	5.8168035	7489.2217	4.5557237	5.9737206	-166.52924	-1115.7299	-52.7244	-9.2744703	9.2744703	-1.2646101	571.44678	370.19852	201.24828	473.20493	98.241867	731.14209	397.86783	168.95026	333.27423	0.64782673	0.35217324	0.8280822	0.17191778	1.2794578	0.6962465	341.39551	1.2541623	0.019844178	4.7522578	1.4274501	0.66944754	287.71875
0	O=C1C(=CC(Cc2ccccc2)C(=O)O)C2CCC1(C)C2(C)C	127	10	0.5	1	5	3.1654925	8.7684202	1149	40	6	47	59.833126	1.2730453	24	8	0.1632653	6	49	3	9	0.18367347	40	0	14.003833	12.740123	8.3041763	7.6723208	1	312.409	23	0	20	0	0	0	0	3	0	0	25	16.828062	13.828063	10.770693	9.0386419	0	0.45137304	5.643856	128	1.6892322	1.5911793	-1.5911793	0.16768287	0.20790808	72.511559	25.592316	0	8.458519	10.324173	14.708499	0	30.521019	129.77246	0	0	0	27.133842	7.7675405	0.81659758	0.59730989	0.10680067	0.18340239	0.40269011	0.076601721	266.85587	195.19485	34.901382	59.934055	131.59506	25.032671	1.595	-1.594	1.595	-1.594	0.16739812	0.2076537	0.81659758	0.59730989	0.10680067	0.18340239	0.40269011	0.076601721	266.85587	195.19485	34.901382	59.934055	131.59506	25.032671	0.16739812	0.2076537	17.811199	6.3786983	2.909091	14.166964	5.0171752	2.2688081	3.0903537	53.609032	28.152967	9.0132265	3	0	0	2	18	13.566921	0	0	0	239.33595	23.167019	27.133842	3.88147	0	13.433075	47.724434	25.385227	12.007167	22.05398	0	105.85911	37.736813	99.978043	8.8973799	47.724434	0	34.206818	6.37115	0	162.46432	13.433075	99.978043	54.369999	0.69724125	326.78992	448.06442	3.358	5.8538933	-166.75291	-1297.5428	66.52758	-8.8335199	8.8335199	-0.22114	257.10483	155.92332	-5.0989695	65.428619	0.085642837	-4.9992595	-3.6077597	33.416622	6.1703525	5.8583746	70.527588	5.2662654	-167.18985	-1265.3694	97.204628	-9.4983997	9.4983997	-0.18226001	1.1175457	4221.2153	3.6758432	4.2375245	-156.79803	-1294.4541	16.292219	-7.5633001	7.5633001	-2.6607101	549.41809	328.71649	220.7016	473.26004	76.158051	524.3028	351.79837	108.01489	172.50446	0.59829938	0.40170065	0.86138415	0.13861585	0.95428747	0.64031082	341.19608	0.97054392	0.13980229	3.5557001	1.3953811	1.3294814	321.89062
0	P(CCCCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	127	15	0.46666667	0.875	8	3.7950287	9.6982908	3432	45	24	64	74.793282	1.168645	32	11	0.1641791	24	67	0	11	0.1641791	43	0	20.472927	17.789646	14.723383	10.142735	1	454.534	32	0	30	0	0	0	0	0	2	0	35	21.848879	20.694178	15.915816	13.765986	0	0.3597711	6.129283	158	1.1895492	1.834332	-1.834332	0.083272003	0.034480136	51.184631	85.307716	0	20.475479	0	0	0	0	315.26318	0	0	0	0	0	1	0.66760373	0	0	0.33239627	0	472.23102	315.26318	0	0	156.96783	0	1.842	-1.834	1.842	-1.834	0.083061889	0.034351144	1	0.66760373	0	0	0.33239627	0	472.23102	315.26318	0	0	156.96783	0	0.083061889	0.034351144	25.103674	14.411157	8.0332413	20.529064	11.704337	6.4928136	7.5087214	81.397377	46.202625	14.800413	0	0	0	0	32	0	0	0	0	449.45358	0	0	6.8126001	1.4256408	0	0	32.07848	0	0	0	352.86368	75.473625	47.297157	14.6346	0	0	0	0	1.4256408	428.33731	32.07848	47.297157	27.18	0.67034155	472.23102	678.06323	7.1799998	1.9412514	-196.6375	-1725.0355	123.7211	-8.33848	8.33848	0.26194999	86.506706	5.939218	2.2445402	68.63018	0.018334426	1.1770861	-0.4828026	8.0787077	0.24488153	4.3230691	66.385643	2.2068379	-199.54942	-1696.8024	31.635361	-9.11376	9.11376	0.02737	0.10519253	15593.192	5.8571229	1.1316829	-185.95241	-1664.0447	95.708679	-8.70926	8.70926	0.082510002	831.85297	524.68695	307.16599	831.85297	0	966.47339	563.34247	217.52098	403.13098	0.63074487	0.36925516	1	0	1.161832	0.67721397	525.17029	0.92323387	0.11499962	5.3486056	1.8876711	1.8137975	492.32812
0	OC1(CCC2(C)C(CCC3C4CCC5(OCCO5)C4(C)CCC32)C1)CC	127	12	0.5	1	6	3.257009	9.1107645	1479	57	0	64	75.781944	1.1840929	38	5	0.073529415	0	68	0	5	0.073529415	68	0	17.058393	15.794683	11.361566	10.152361	0	362.55399	26	0	23	0	0	0	0	3	0	0	30	18.208897	15.794683	12.359468	10.152361	0	0.43230852	5.9068904	160	1.4206544	1.7585243	-1.7585243	0.11950846	0.22096565	149.45905	46.96413	0	1.1085443	10.324173	0	0	78.311821	56.243034	0	0	0	0	12.775052	0.93496579	0.41479671	0.035967238	0.065034203	0.58520329	0.029066963	332.08658	147.32991	12.775052	23.099226	207.8559	10.324173	1.76	-1.758	1.76	-1.758	0.11931818	0.22127418	0.93496579	0.41479671	0.035967238	0.065034203	0.58520329	0.029066963	332.08658	147.32991	12.775052	23.099226	207.8559	10.324173	0.11931818	0.22127418	18.055555	5.7600002	2.2936287	18.055555	5.7600002	2.2936287	4	68.224136	45.373867	10.205239	3	0	0	1	23	5.0075121	0	0	0	300.36993	0	13.566921	4.9133	25.385227	0	21.999775	41.852516	17.643185	0	0	0	188.68405	99.978043	10.16028	21.999775	25.385227	17.643185	0	0	188.68405	41.852516	99.978043	38.689999	0.6762405	355.18579	536.13177	6.1129999	1.7575036	-192.19974	-1780.9423	-186.22607	-9.8793097	9.8793097	2.4547601	104.42799	24.069666	-2.2385175	47.232349	0	-1.9139868	0.45406568	10.959754	0.028298074	21.712152	49.470867	1.7824854	-192.83418	-1750.3561	-121.63052	-10.38171	10.38171	2.65728	0.39689982	5905.646	4.0359645	1.7965425	-181.89201	-1758.9982	-170.61079	-10.13896	10.13896	2.56425	589.33063	490.11929	99.211349	549.38916	39.941483	862.60992	174.41354	390.90793	688.19641	0.83165419	0.16834582	0.9322257	0.067774318	1.4637114	0.29595196	400.62387	0.95700139	0.10470399	3.8421483	1.5365134	1.2432421	378.84375
0	O=[N+]([O-])c1ccccc1c1o[nH0]c(c2ccccc2)c1c1ccccc1	127	10	0.5	1	5	3.1469905	9.1575518	1523	42	23	40	60.580601	1.514515	14	4	0.093023255	23	43	1	4	0.093023255	19	0	13.702076	11.582904	8.0977774	6.8987174	0	342.354	26	0	21	0	0	0	2	3	0	0	29	17.93251	13.940947	12.75402	9.9494896	0	0.42228913	5.8579812	138	1.5580387	1.6999983	-1.6999983	0.16577503	0.20777075	14.463444	68.160515	6.6995511	8.458519	0	6.6995511	0	14.463444	157.94411	0	0	0	33.931049	5.9023595	0.85307974	0.67011636	0.12576751	0.14692026	0.32988364	0.021152744	270.18958	212.24097	39.833408	46.532959	104.48158	6.6995511	1.701	-1.698	1.701	-1.698	0.16578484	0.20789164	0.85307974	0.67011636	0.12576751	0.14692026	0.32988364	0.021152744	270.18958	212.24097	39.833408	46.532959	104.48158	6.6995511	0.16578484	0.20789164	19.322235	9	4.2244897	12.520611	5.7206497	2.6483238	2.7548473	50.9011	18.476898	9.928896	1	0	0	0	19	10.885262	0	0	0	234.18112	61.691029	0	5.5837998	0	26.682213	0	50.935009	0	9.7341213	0	267.95245	0	2.7567475	9.9465399	16.819736	19.596598	50.935009	0	23.704617	247.00458	0	0	71.849998	0.75210786	316.72253	455.19266	5.8839998	6.9786057	-184.2437	-1352.4475	134.24487	-9.4988203	9.4988203	-1.1006401	77.325874	5.0728846	-0.62476766	48.134003	0.06224516	-7.9260874	0.87465549	4.8569322	0.18591222	18.325151	48.75877	6.9435558	-184.55998	-1342.7467	108.99643	-9.3626804	9.3626804	-1.20099	1.6236758	4569.2437	3.6532927	6.8424511	-169.21092	-1324.8739	111.17712	-9.6583595	9.6583595	-1.21854	576.62103	291.66159	284.95944	495.55096	81.070061	496.11633	483.86115	6.7021322	12.255205	0.50581157	0.49418843	0.85940498	0.14059505	0.86038548	0.83913195	352.55118	1.0552741	0.13016015	3.3307261	1.9992827	1.2016499	324.42188
0	Clc1ccc(cc1)c1oc(cc1)C=CC(=O)c1ccccc1	127	14	0.5	1	7	3.5471134	8.5760403	1236	29	17	35	48.708565	1.3916733	13	4	0.10810811	17	37	2	5	0.13513513	18	0	12.455943	10.505553	7.2327371	6.0534182	1	308.76398	22	0	19	1	0	0	0	2	0	0	24	15.363597	12.656489	10.720346	8.7491493	0	0.46637034	5.5849624	112	1.3616414	1.3545649	-1.3545649	0.13744129	0.33621922	8.9368258	55.45002	16.917038	8.458519	0	0	0	98.03923	90.856468	0	0	0	13.566921	2.503756	0.94547302	0.69544065	0.054527003	0.054527003	0.30455935	0	278.65811	204.96637	16.070677	16.070677	89.762405	0	1.357	-1.3559999	1.357	-1.3559999	0.13706706	0.33554572	0.94547302	0.69544065	0.054527003	0.054527003	0.30455935	0	278.65811	204.96637	16.070677	16.070677	89.762405	0	0.13706706	0.33554572	16.84375	8.203125	4.75	11.858095	5.669826	3.2394674	3.0560608	45.892307	17.505692	8.9651232	1	0	0	0	17	13.566921	0	0	0	244.02921	27.879314	0	5.5223999	0	5.6876111	0	0	32.496613	9.5073462	0	223.85321	17.643185	39.148643	8.9300499	33.369564	0	0	8.6343956	12.135002	211.71822	23.330795	39.148643	30.209999	0.75117195	294.72879	411.04303	5.211	2.2245843	-157.11131	-965.00403	35.975868	-8.67311	8.67311	-1.0744801	54.534904	7.4096503	-1.5625645	37.076138	0.01901702	-3.6280768	0.37272787	3.3498695	0.12546684	6.3075018	38.638702	1.3572159	-156.49995	-958.15338	17.40966	-8.6961203	8.6961203	-1.03596	0.39724863	6887.3223	4.7229338	2.3640003	-145.38832	-946.32709	24.19113	-8.7040195	8.7040195	-1.09357	566.68524	259.57349	307.11179	531.12164	35.563622	352.24121	416.44357	47.538311	64.202377	0.45805579	0.54194421	0.93724275	0.062757269	0.62158173	0.73487633	326.54568	1.0279284	0.031599563	4.1777005	1.8708957	0.74263912	300.375
0	S(CC)C(SCC)C(O)C(O)C(O)CO	127	8	0.5	1	4	2.8142214	7.5293756	388	20	0	35	54.557018	1.558772	20	14	0.41176471	0	34	0	14	0.41176471	34	0	10.669065	6.4307213	7.0595508	2.8224618	0	256.38699	15	0	9	0	0	0	0	4	0	2	14	11.844935	6.4307213	7.0781159	2.8224618	0	0.54200274	4.8073549	62	4.2584553	1.9697293	-1.9697293	0.10661515	0.19920307	42.653858	43.150681	14.714787	0	41.296692	0	0	21.35475	37.495354	39.521236	0	0	0	31.070162	0.73321718	0.47719046	0.1145412	0.26678285	0.52280957	0.15224165	198.89067	129.4415	31.070162	72.366852	141.81602	41.296692	1.969	-1.969	1.969	-1.969	0.10665312	0.19908583	0.73321718	0.47719046	0.1145412	0.26678285	0.52280957	0.15224165	198.89067	129.4415	31.070162	72.366852	141.81602	41.296692	0.10665312	0.19908583	15	8.1868515	5.04	18.367346	10.17301	6.3375001	12.456747	38.183861	26.424141	6.412775	4	0	0	4	11	0	0	0	0	187.50194	0	54.267685	-0.56230003	101.54091	0	20.547062	55.393387	0	0	0	0	0	131.09111	6.5160198	0	101.54091	0	20.547062	0	0	55.393387	131.09111	80.919998	0.82014102	271.25751	312.61331	0.20900001	2.6194293	-134.44864	-816.54041	-215.95369	-8.6942997	8.6942997	0.037140001	36.019218	6.1285992	2.8686821	19.463802	0	-0.72202224	0.029136727	3.1022832	1.6990325	7.2953978	16.595119	1.7118496	-138.02837	-808.17676	-205.66586	-9.50383	9.50383	1.23234	0.42610088	2412.6282	3.0675893	2.4044819	-126.73833	-794.05933	-180.66547	-9.0106297	9.0106297	-0.51321	473.43512	314.72964	158.70547	340.43048	133.00465	619.7027	312.49106	156.02419	307.21164	0.66477883	0.33522114	0.71906465	0.28093532	1.3089496	0.66005045	285.92368	1.0624688	0.19224373	2.6155312	2.0826528	1.1467955	241.3125
0	O=C(Nc1ccc(OC)cc1)C(=O)C	127	9	0.44444445	0.80000001	5	2.9415152	7.2721734	337	17	6	25	40.068489	1.6027396	11	6	0.23999999	6	25	2	6	0.23999999	17	0	8.0341463	6.309401	4.0919881	2.5713673	1	193.202	14	0	10	0	0	0	1	3	0	0	14	10.552042	7.1378284	6.630229	3.5436769	0	0.59167278	4.8073549	64	2.2371747	1.3502688	-1.3502688	0.21586679	0.25766033	63.241043	38.316223	0	8.6190128	8.458519	12.949531	0	49.019615	0	0	0	0	27.133842	2.6406472	0.75671202	0.37453508	0.14152823	0.24328795	0.62546492	0.10175972	159.19589	78.794106	29.774488	51.182541	131.58434	21.408051	1.349	-1.351	1.349	-1.351	0.21571535	0.25758699	0.75671202	0.37453508	0.14152823	0.24328795	0.62546492	0.10175972	159.19589	78.794106	29.774488	51.182541	131.58434	21.408051	0.21571535	0.25758699	12.071428	5.7777777	3.96	8.6939182	4.0449219	2.7124648	2.5118728	28.440723	16.517277	5.2898912	2	0	0	1	6	27.133842	0	0	5.6825762	128.30086	39.069878	0	1.2227	10.999887	28.957146	47.724434	0	0	35.383869	0	70.572739	0	41.326191	5.2304702	47.724434	10.999887	0	5.2434282	20.767498	70.572739	10.946395	68.709885	55.400002	0.75501138	210.37843	255.89282	0.708	1.7860173	-112.71552	-571.89838	-79.7593	-8.5609703	8.5609703	-0.47126999	39.318218	9.7895803	-0.94666356	26.252136	0.000856749	-3.4694133	0.70783532	1.7295388	0.31353268	0.83827013	27.198799	1.6119113	-113.05475	-567.96429	-77.4748	-8.4960804	8.4960804	-0.45473	0.31986099	2058.7114	3.2643142	1.7313818	-103.94847	-558.1405	-86.802307	-8.5963001	8.5963001	-0.48704001	405.17145	280.64905	124.52242	318.9007	86.270744	378.59555	168.22978	156.12662	210.36577	0.69266737	0.30733263	0.78707594	0.21292405	0.93440825	0.4152064	217.09555	1.0176895	0.010344875	3.5532582	1.202677	0.36140105	189.84375
0	O=[N+]([O-])c1ccc(N)cc1OC	127	6	0.5	1	3	2.3962615	6.8791814	191	16	6	20	36.032188	1.8016095	8	4	0.2	6	20	1	4	0.2	13	0	6.4813595	4.2320509	3.2278366	1.7380339	0	168.15199	12	0	7	0	0	0	2	3	0	0	12	9.1378279	4.8533711	5.6470656	2.4663265	0	0.65002245	4.5849624	56	2.540113	1.205418	-1.205418	0.24951379	0.28354377	43.952114	29.62035	17.238026	8.458519	0	0	6.6995511	24.509808	0	0	0	0	33.931049	9.1548758	0.71315831	0.38945645	0.24824187	0.28684169	0.61054355	0.038599826	123.77882	67.595734	43.085922	49.785477	105.96856	6.6995511	1.2079999	-1.205	1.2079999	-1.205	0.24917218	0.28381744	0.71315831	0.38945645	0.24824187	0.28684169	0.61054355	0.038599826	123.77882	67.595734	43.085922	49.785477	105.96856	6.6995511	0.24917218	0.28381744	10.083333	4.296875	2.4930749	7.3753104	3.043287	1.721254	1.8704321	22.260344	11.257656	4.2028165	0	0	0	1	5	0	0	0	17.742489	87.111946	58.292427	0	1.1856	43.897076	7.0856161	0	50.935009	0	35.383869	0	52.929554	0	10.756924	4.4060798	7.0856161	10.999887	50.935009	5.2434282	5.513495	85.826744	0	35.383869	81.07	0.83024126	173.56429	202.53391	1.16	8.1377773	-103.12124	-489.54321	-12.60436	-9.1548996	9.1548996	-0.51024997	53.51358	12.510535	2.0691211	24.798227	0.052674182	-7.5663319	0.61771619	1.6436582	0.11635831	13.890769	22.729105	6.755012	-103.4289	-486.82291	-3.3461001	-9.4449396	9.4449396	-0.71675998	1.438987	995.73999	2.4334474	6.9604311	-93.450081	-474.72754	-24.66857	-9.3381901	9.3381901	-0.63902003	349.01828	221.70367	127.3146	247.40167	101.6166	267.81805	153.41409	94.389084	114.40395	0.63522083	0.36477917	0.7088502	0.2911498	0.76734674	0.43955889	181.27809	1.1010567	0.044124823	2.0627377	1.8264774	0.4332968	152.71875
0	[O-][N+](=Nc1ccccc1)c1cc(c([N+]([O-])=Nc2ccccc2)cc1C)C(C)C	127	15	0.46666667	0.875	8	3.6002522	9.3212633	2145	43	18	50	75.977821	1.5195564	22	8	0.15384616	18	52	2	10	0.1923077	32	0	16.110905	13.505553	9.0790186	7.4194436	0	374.444	28	0	22	0	0	0	4	2	0	0	30	20.095648	15.526733	13.452397	9.9980373	0	0.38983503	5.9068904	142	1.5860102	1.6477835	-1.6477835	0.14611973	0.11865337	84.979851	51.184631	0	0	13.399102	0	0	18.747677	165.17201	0	52.773129	0	0	0	0.96531034	0.61278677	0	0.034689657	0.3872132	0.034689657	372.8573	236.69283	0	13.399102	149.56358	13.399102	1.651	-1.647	1.651	-1.647	0.14597213	0.11900425	0.96531034	0.61278677	0	0.034689657	0.3872132	0.034689657	372.8573	236.69283	0	13.399102	149.56358	13.399102	0.14597213	0.11900425	22.68	10.857822	6.25	15.960566	7.5332351	4.2926064	4.294096	59.393448	27.286554	10.98416	4	0	0	0	18	52.773129	0	0	0	284.55292	31.925829	0	6.96982	0	7.8481288	0	53.672276	6.37115	33.326015	4.4107962	211.71822	0	111.00504	10.89028	7.8481288	33.326015	53.672276	10.781946	11.02699	211.71822	0	99.978043	82.220001	0.71798486	386.25641	521.52075	6.1589999	4.9703493	-198.59474	-1683.5674	191.01485	-9.8040895	9.8040895	-1.03935	92.459602	12.081272	-3.2816477	52.679516	0.10994128	-3.2041726	1.4688691	6.3183651	0.13627176	19.80164	55.961163	4.5263414	-198.99811	-1664.6504	171.46831	-9.6981201	9.6981201	-1.47945	0.39900675	4309.3779	3.3924532	3.7373326	-181.05547	-1654.1249	139.77751	-9.7987404	9.7987404	-1.57402	559.98804	314.97958	245.00845	557.80457	2.1835058	520.03131	403.52893	69.971146	116.5024	0.56247556	0.43752444	0.99610078	0.003899201	0.92864716	0.72060275	417.98914	0.99951684	0.69277191	2.3213627	2.0732017	1.9321381	374.625
0	O=[N+]([O-])CC(Nc1ccccc1)c1cccc(c1)C(Nc1ccccc1)C[N+](=O)[O-]	127	14	0.5	1	7	3.5580828	9.5512085	2545	41	18	52	84.20787	1.6193821	22	10	0.18518518	18	54	2	10	0.18518518	34	0	16.179237	12.651818	9.4766836	7.036581	0	406.44199	30	0	22	0	0	0	4	4	0	0	32	21.346724	14.77781	14.50804	9.7491493	0	0.37005648	6	148	1.6220342	2.4217083	-2.4217083	0.092911929	0.11367717	21.45517	68.246178	40.591492	0	26.384649	0	0	53.436695	122.54904	0	0	0	68.13588	0	0.76416981	0.60908723	0.17000008	0.23583019	0.39091277	0.065830112	306.27856	244.12161	68.13588	94.520531	156.67749	26.384649	2.424	-2.421	2.424	-2.421	0.092821784	0.11358943	0.76416981	0.60908723	0.17000008	0.23583019	0.39091277	0.065830112	306.27856	244.12161	68.13588	94.520531	156.67749	26.384649	0.092821784	0.11358943	24.638672	12.888889	8.4672003	17.783625	9.1902103	5.9854116	5.4478416	60.997444	27.882553	11.32976	0	0	0	2	22	0	0	0	11.365152	287.79019	81.2612	0	4.7374001	0	50.192734	0	138.74918	6.37115	0	0	247.00458	7.9639373	5.513495	11.59982	14.171232	0	101.87002	14.335087	41.534996	247.00458	36.879158	0	115.7	0.75699824	400.7991	536.91272	4.849	6.7998414	-226.43631	-1773.7738	83.111992	-8.5056601	8.5056601	-0.60894001	90.386116	18.163963	-6.7942452	54.517998	0.084480919	-13.433968	0.41931838	6.5069017	1.3375595	10.69345	61.312244	6.6999588	-226.87695	-1752.8777	125.33556	-8.7103996	8.7103996	-0.91376001	1.7997413	8432.7422	4.554966	7.0998807	-206.51973	-1739.3997	63.216068	-8.8584995	8.8584995	-0.69483	690.64142	342.25034	348.39111	534.99426	155.64716	829.61481	843.4549	6.1407957	13.840116	0.49555427	0.50444573	0.77463394	0.22536607	1.2012236	1.2212631	433.25238	1.0506195	0.16074328	4.0313325	1.9835041	1.6162742	386.85938
0	O=C1OC(C=C1O)(c1ccccc1)c1ccccc1	127.2	8	0.5	1	4	2.7519023	8.2451019	628	31	12	31	41.805649	1.3485693	12	3	0.090909094	12	33	2	3	0.090909094	19	0	10.114563	8.850853	5.9846969	5.1487174	0	252.269	19	0	16	0	0	0	0	3	0	0	21	13.294683	10.587576	9.221981	7.3054786	0	0.51875818	5.3923173	102	1.8261735	1.5123649	-1.5123649	0.21020429	0.23470394	0	46.919247	8.458519	0	10.324173	0	14.708499	16.671984	122.54904	0	0	0	16.070677	7.7675405	0.79927319	0.6697312	0.097910419	0.20072681	0.3302688	0.10281639	194.59879	163.05923	23.838217	48.870888	80.410439	25.032671	1.5140001	-1.51	1.5140001	-1.51	0.21003963	0.23509933	0.79927319	0.6697312	0.097910419	0.20072681	0.3302688	0.10281639	194.59879	163.05923	23.838217	48.870888	80.410439	25.032671	0.21003963	0.23509933	13.959184	5.7800002	2.6122448	9.6523895	3.906734	1.7343265	1.984701	38.567516	15.992484	7.224977	2	0	0	1	14	13.566921	0	0	0	178.31052	25.670774	13.566921	3.2404001	0	7.7454643	34.862103	25.385227	6.37115	5.2434282	0	194.07503	0	0	7.0584798	34.862103	0	25.385227	11.614578	0	194.07503	7.7454643	0	46.529999	0.73735875	243.46968	342.12518	3.885	5.1161685	-137.5835	-868.06677	-28.230631	-9.6566095	9.6566095	-0.35334	50.273163	7.7450881	3.2108421	38.141006	0.013164928	-4.8898563	0.071981974	5.1138477	0.32502979	-0.81192601	34.930164	4.9750352	-137.87965	-861.4325	-38.554989	-9.4917097	9.4917097	-0.38016999	0.95509326	2324.6968	3.0356467	4.728508	-128.34608	-852.54108	-39.830719	-9.7474899	9.7474899	-0.41275999	465.69995	244.68633	221.01363	360.12131	105.57866	370.45511	333.73059	23.672699	36.724522	0.52541625	0.47458375	0.7732904	0.2267096	0.79548019	0.71662146	271.45084	1.0292099	0.30867019	2.4190881	1.9283861	1.3439993	245.10938
0	Clc1ccc2oc3CCC(C)(c4cc(oc4c3c2c1)C)c1ccccc1	127.5	11	0.45454547	0.83333331	6	3.1474874	9.1442003	1439	51	20	45	60.38084	1.3417965	19	3	0.06122449	21	49	0	3	0.06122449	28	0	15.560756	13.610366	9.316618	7.9331746	0	362.85599	26	0	23	1	0	0	0	2	0	0	30	17.88854	15.474327	12.559499	10.349155	0	0.43230852	5.9068904	152	1.4649168	1.5349585	-1.5349585	0.093188047	0.29938295	60.292	40.597015	33.834076	0	0	0	0	78.677147	109.60414	0	0	0	0	5.0075121	0.98473376	0.58927375	0.015266252	0.015266252	0.41072625	0	323.00439	193.2888	5.0075121	5.0075121	134.72308	0	1.533	-1.535	1.533	-1.535	0.09328115	0.29967427	0.98473376	0.58927375	0.015266252	0.015266252	0.41072625	0	323.00439	193.2888	5.0075121	5.0075121	134.72308	0	0.09328115	0.29967427	18.055555	6.8052931	2.9512141	13.703912	5.1040049	2.1946304	2.6901858	56.933067	25.022932	10.495637	0	0	0	0	20	0	0	0	0	275.64618	38.841591	0	6.9330902	0	0	0	0	17.268791	37.883099	0	178.33284	18.868406	105.80067	10.522	19.014692	0	0	17.268791	19.544178	196.52547	0	105.80067	26.280001	0.73984277	328.0119	490.45013	6.8280001	2.2029636	-182.91	-1405.2261	33.80164	-8.2756205	8.2756205	-0.48708001	58.365696	8.0696602	-3.206974	43.173561	0.044308189	-3.1809714	0.5131346	7.1236572	0.19785948	-0.55862761	46.380535	2.387728	-182.3945	-1393.4678	5.73312	-8.4791803	8.4791803	-0.69858003	0.69580048	5813.5781	4.0027146	1.5954914	-169.97987	-1383.4792	11.76266	-8.3599596	8.3599596	-0.53452998	594.63953	348.43936	246.20016	583.09485	11.54467	534.15753	377.91727	102.23919	156.24026	0.58596736	0.41403264	0.98058546	0.019414568	0.89828795	0.63554007	365.58728	1.0540479	0.1245888	3.3908296	2.0108757	1.1968658	344.25
0	Clc1ccc(c(Cl)c1)C(=O)c1ccc(OC)c(OC)c1	127.5	11	0.45454547	0.83333331	6	3.1594868	8.3468447	823	32	12	32	51.622204	1.6131939	12	6	0.18181819	12	33	1	6	0.18181819	20	0	12.456634	8.9641018	6.5388303	3.9760678	0	311.164	20	0	15	2	0	0	0	3	0	0	21	14.698306	10.284093	9.5620804	5.5993195	0	0.48464775	5.3923173	100	1.9477866	1.3537465	-1.3537465	0.14376219	0.25510028	58.93214	55.70438	16.917038	8.458519	0	0	0	73.529427	59.163895	0	0	0	13.566921	5.0075121	0.93623167	0.51932108	0.06376835	0.06376835	0.48067895	0	272.70538	151.26775	18.574432	18.574432	140.01208	0	1.355	-1.352	1.355	-1.352	0.14391144	0.25517753	0.93623167	0.51932108	0.06376835	0.06376835	0.48067895	0	272.70538	151.26775	18.574432	18.574432	140.01208	0	0.14391144	0.25517753	16.371881	7.3198571	3.8144045	14.077838	6.241117	3.2321703	4.3930717	41.167515	18.748484	8.0465288	1	0	0	0	14	13.566921	0	0	0	238.7883	30.38307	0	4.2941999	21.999775	5.6876111	0	0	30.233366	70.767738	0	112.86032	0	88.784142	8.0120497	23.862217	21.999775	0	16.858006	7.0012131	105.85911	5.6876111	149.06502	35.529999	0.8374871	291.27982	371.54483	4.3387399	4.6653461	-164.47659	-975.5415	-62.503868	-9.1438103	9.1438103	-0.63371003	78.987823	14.785653	1.597349	45.821358	0.047393754	-4.1113739	1.6544663	3.1337416	0.07512521	13.545206	44.22401	4.101964	-163.12788	-963.01514	-70.853447	-9.1866999	9.1866999	-0.83930999	0.91294008	4517.2139	3.8101377	4.3181281	-150.69231	-956.3974	-64.128273	-9.2394896	9.2394896	-0.63666999	521.96844	281.19974	240.76871	481.41223	40.556206	381.02563	325.51929	40.431026	55.506348	0.53872937	0.46127063	0.92230141	0.077698581	0.72997832	0.62363786	304.58929	1.1707523	0.087713338	3.5075452	1.5573632	1.0388099	265.78125
0	O=[N+]([O-])c1ccccc1c1oc(cc1)C=C(C(=O)C)C(=O)C	127.5	10	0.5	1	5	3.2435453	8.6214972	1102	32	11	35	55.809547	1.5945585	13	7	0.19444445	11	36	4	8	0.22222222	21	0	12.029907	9.5414515	6.4706359	5.0653839	1	299.28198	22	0	16	0	0	0	1	5	0	0	23	16.275656	10.991199	10.396754	6.9375238	0	0.4530769	5.523562	110	1.9183935	1.7557813	-1.7557813	0.16044614	0.25924942	37.847221	38.302814	16.917038	16.917038	0	6.6995511	0	86.514969	24.509808	0	0	0	61.064888	2.503756	0.75875825	0.59940666	0.21824114	0.24124175	0.40059334	0.023000611	221.0089	174.59343	63.568645	70.268196	116.68366	6.6995511	1.7589999	-1.755	1.7589999	-1.755	0.16031836	0.25925925	0.75875825	0.59940666	0.21824114	0.24124175	0.40059334	0.023000611	221.0089	174.59343	63.568645	70.268196	116.68366	6.6995511	0.16031836	0.25925925	18.340265	8.203125	4.75	12.27725	5.3760047	3.0652318	3.0001161	41.938309	19.29969	7.991478	2	0	0	0	12	27.133842	0	0	0	177.92148	76.96843	0	3.4161999	0	18.460838	47.724434	50.935009	5.4488211	12.692922	0	114.4935	17.643185	69.408775	8.0137396	64.317398	0	50.935009	8.6343956	11.391144	105.85911	29.018406	66.652031	93.099998	0.79074383	291.2771	378.4816	2.4890001	3.9472313	-174.7774	-1102.9685	-14.07144	-9.2950296	9.2950296	-1.37652	54.045334	8.8734131	-7.3688498	22.43741	0.099451058	-4.0312676	0.52907413	2.5981927	0.49322546	19.507793	29.806261	4.1458225	-175.25296	-1095.1626	-22.79727	-9.2984505	9.2984505	-1.36158	0.58170748	4449.0503	3.8556123	3.9996562	-161.3846	-1080.7004	-40.388119	-9.4133196	9.4133196	-1.4219199	521.92999	261.10483	260.82516	386.00555	135.92441	459.28336	457.74814	0.2796647	1.5352308	0.50026792	0.49973208	0.73957348	0.26042652	0.87997127	0.87702984	311.39114	1.0998591	0.055666324	3.7866931	1.5929444	0.89342141	272.10938
0	ON=Cc1oc(cc1)c1ccccc1OC	127.5	9	0.44444445	0.80000001	5	2.9339573	7.6898799	451	21	11	27	42.553776	1.5760658	11	5	0.17857143	11	28	1	6	0.21428572	16	0	8.7523756	7.0414519	4.7555285	3.2767091	0	217.224	16	0	12	0	0	0	1	3	0	0	17	11.380469	8.2591486	7.8468666	4.7079082	0	0.56510133	5.0874629	78	1.8787042	1.436191	-1.436191	0.1717141	0.31594178	27.206198	67.858292	16.917038	0	10.324173	0	0	49.019615	24.509808	10.885262	0	0	11.166143	5.0075121	0.88111919	0.45128322	0.072562084	0.11888083	0.54871678	0.046318747	196.39621	100.58834	16.173656	26.497828	122.3057	10.324173	1.438	-1.436	1.438	-1.436	0.17176634	0.316156	0.88111919	0.45128322	0.072562084	0.11888083	0.54871678	0.046318747	196.39621	100.58834	16.173656	26.497828	122.3057	10.324173	0.17176634	0.316156	12.456747	6.0743804	3.0297265	8.6184015	4.088532	1.9972695	2.2022882	31.960724	15.857277	6.092936	2	0	0	1	9	10.885262	0	0	0	153.01744	30.38307	16.965525	2.7632999	10.999887	0	42.818459	0	5.4488211	64.291077	0	114.4935	0	5.2434282	6.0918798	9.5073462	30.39975	25.604103	10.692249	8.6343956	105.85911	0	52.598225	54.959999	0.75447965	222.89404	287.91232	2.5869999	2.472789	-123.68993	-674.25299	-1.9070801	-8.3162203	8.3162203	-0.50528997	36.986042	7.2663088	0.2525118	26.318451	0.000404779	-7.1291151	0.74991262	2.642298	0.27016667	0.008666556	26.065939	2.3447869	-124.05502	-671.71381	-27.91254	-8.2782001	8.2782001	-0.54084003	0.51944441	2448.1519	3.3571079	2.2654984	-114.08307	-658.94354	-4.4587998	-8.4414597	8.4414597	-0.63699001	441.25854	286.59393	154.66461	378.14801	63.110538	412.1221	222.09839	131.92934	190.02371	0.64949208	0.35050792	0.85697609	0.14302394	0.93396962	0.50332934	239.18962	0.9978708	0.00565696	3.2880323	1.8014868	0.24730201	217.6875
0	O=C1C=CC(=O)C2Cc3ccccc3CC12	127.5	7	0.42857143	0.75	4	2.6409469	7.72299	394	27	6	28	36.283421	1.2958364	12	0	0	6	30	3	0	0	21	0	8.8495121	8.0330153	5.5805693	5.1723208	1	212.248	16	0	14	0	0	0	0	2	0	0	18	11.120955	9.1209555	7.7540202	6.5993195	0	0.58587331	5.1699252	88	1.7623072	0.97623658	-0.97623658	0.16414322	0.29946744	25.592316	25.592316	0	16.917038	0	0	0	46.329514	49.019615	0	0	0	27.133842	0	0.85762841	0.64266968	0.14237161	0.14237161	0.35733032	0	163.45081	122.48297	27.133842	27.133842	68.101669	0	0.97600001	-0.97399998	0.97600001	-0.97399998	0.16393442	0.29979467	0.85762841	0.64266968	0.14237161	0.14237161	0.35733032	0	163.45081	122.48297	27.133842	27.133842	68.101669	0	0.16393442	0.29979467	11.111111	4.3491125	1.9660494	7.9108353	3.0192335	1.3390915	1.4927912	34.245518	15.034484	6.1705651	2	0	0	0	12	27.133842	0	0	0	135.30211	16.917038	0	1.72554	0	11.375222	47.724434	0	15.192742	37.736813	0	105.85911	0	0	5.9984002	47.724434	0	8.8215923	6.37115	0	143.59592	11.375222	0	34.139999	0.72447711	190.58464	292.96716	1.364	0.22020672	-112.65239	-669.53571	-33.035172	-9.4148502	9.4148502	-1.00927	35.684963	5.1231823	-2.5671923	28.164841	0.23752977	-3.9711795	0.047770929	2.9643824	0.069251873	-0.85274231	30.732033	0.56179088	-112.8724	-662.95392	-29.1136	-9.4513597	9.4513597	-0.91080999	0.056307755	1803.0621	2.9146309	0.19374467	-105.38836	-656.09534	-34.90704	-9.50704	9.50704	-1.04093	406.45773	224.72461	181.73311	344.71289	61.744823	219.33122	177.00806	42.991493	42.323166	0.55288559	0.44711444	0.84809041	0.15190959	0.53961629	0.43548945	222.72456	0.99428135	0.037135318	2.6939318	1.5528461	0.51913482	213.46875
0	O=C1OC(OC(=O)C1=NNc1ccc(OC)cc1)(C)C	127.5	12	0.5	1	6	3.3278008	8.3121805	894	29	6	34	57.95541	1.7045709	14	6	0.17142858	6	35	3	7	0.2	26	0	11.297856	8.3094015	5.8556981	3.3213673	0	278.26401	20	0	13	0	0	0	2	5	0	0	21	14.750712	9.2151785	9.4098158	4.2996597	0	0.48464775	5.3923173	102	1.7712455	1.9408212	-1.9408212	0.16586542	0.17925976	57.289524	38.316223	0	9.7275572	6.6995511	0	29.416998	86.514969	0	0	13.296394	0	32.141354	2.503756	0.74353015	0.48732653	0.12556837	0.25646988	0.51267344	0.13090149	205.14467	134.45648	34.645111	70.761658	141.44986	36.11655	1.9400001	-1.941	1.9400001	-1.941	0.16597939	0.17928903	0.74353015	0.48732653	0.12556837	0.25646988	0.51267344	0.13090149	205.14467	134.45648	34.645111	70.761658	141.44986	36.11655	0.16597939	0.17928903	16.371881	6.8400002	4.4963264	12.461854	5.1256113	3.3309107	3.1937311	38.425102	23.628899	7.0210443	3	0	0	1	8	36.554882	0	0	9.4210396	158.81786	58.785889	0	1.2992001	10.999887	36.135906	69.724205	0	0	52.046875	0	70.572739	0	74.652206	7.0314698	69.724205	27.662895	0	5.2434282	20.644976	70.572739	18.247675	102.0359	86.220001	0.80598551	275.90634	345.24689	2.5680001	4.8560047	-167.88751	-1018.335	-125.45038	-8.9512901	8.9512901	-0.99103999	69.203568	23.963419	-2.267637	34.878471	0.061867118	0.055986091	0.19548462	2.1930666	1.3363528	7.9112597	37.146107	4.5989442	-168.42781	-1011.035	-131.38657	-8.8578501	8.8578501	-0.99729002	0.56625134	4175.3843	3.8736441	4.5908828	-153.8372	-995.76794	-137.1171	-9.0048103	9.0048103	-1.1474299	507.61667	313.48083	194.13585	382.34244	125.27425	608.15283	376.81769	119.34497	231.33511	0.61755425	0.38244578	0.7532109	0.24678908	1.1980551	0.74232727	287.19559	1.119845	0.05296861	4.1097999	1.2822316	0.9458667	248.48438
0	S(CC)C(SCC)C(O)C(O)C(O)C(O)CO	127.5	9	0.44444445	0.80000001	5	2.9676793	7.8939838	546	24	0	39	61.194271	1.5690838	22	16	0.42105263	0	38	0	16	0.42105263	38	0	11.693629	7.0080719	7.651083	3.1557951	0	286.41299	17	0	10	0	0	0	0	5	0	2	16	13.422285	7.0080719	7.9887996	3.1557951	0	0.50210387	5	72	4.4567809	2.3562171	-2.3562171	0.089127354	0.166528	42.653858	47.416069	19.619715	0	51.620865	0	0	21.35475	37.495354	39.521236	0	0	0	38.8377	0.69697607	0.45963168	0.13010103	0.30302393	0.54036832	0.17292289	208.06099	137.20905	38.8377	90.458565	161.3105	51.620865	2.355	-2.355	2.355	-2.355	0.089171976	0.16645436	0.69697607	0.45963168	0.13010103	0.30302393	0.54036832	0.17292289	208.06099	137.20905	38.8377	90.458565	161.3105	51.620865	0.089171976	0.16645436	17	9	5.4444447	20.320312	10.88	6.640625	13.004999	42.079445	28.610554	7.0109439	5	0	0	5	12	0	0	0	0	195.96046	0	67.834602	-1.2014	126.92613	0	27.015711	55.393387	0	0	0	0	0	131.09111	7.1167002	0	126.92613	0	27.015711	0	0	55.393387	131.09111	101.15	0.82882595	298.51956	345.5647	-0.36399999	2.3612108	-155.09702	-1010.3568	-260.78503	-8.0704498	8.0704498	0.47240001	48.988541	12.262917	6.7764053	23.518133	0	-4.8165812	-0.275098	4.8747897	1.0490241	8.6078014	16.741728	3.6139743	-158.76041	-990.56921	-237.9502	-9.1170101	9.1170101	1.28641	0.58429211	3164.1602	3.3237846	4.5998435	-145.92638	-980.08148	-210.12515	-8.4099598	8.4099598	-0.069339998	501.1384	344.73645	156.40196	333.3606	167.7778	811.85437	368.32663	188.33449	443.52771	0.68790668	0.31209335	0.66520667	0.33479336	1.6200202	0.73497981	316.77682	1.0810587	0.099054873	3.143481	1.8009458	0.98934728	264.9375
0	O=C1N2C=Cc3ccccc3C2Cc2ccccc12	127.5	9	0.44444445	0.80000001	5	2.845685	8.2228479	624	35	12	32	42.407413	1.3252317	13	0	0	12	35	2	0	0	21	0	10.413422	9.5579596	6.5213146	5.5771856	0	247.297	19	0	17	0	0	0	1	1	0	0	22	12.819627	11.242276	9.3433371	7.6910715	0	0.53475124	5.4594316	108	1.5717829	1.1444445	-1.1444445	0.22654371	0.26823384	27.485228	50.065208	0	0	0	12.949531	0	39.836739	85.784325	0	0	0	13.566921	0	0.88455445	0.60598731	0.05906675	0.11544555	0.39401266	0.0563788	203.17151	139.18799	13.566921	26.516451	90.499962	12.949531	1.146	-1.1440001	1.146	-1.1440001	0.2260035	0.26835665	0.88455445	0.60598731	0.05906675	0.11544555	0.39401266	0.0563788	203.17151	139.18799	13.566921	26.516451	90.499962	12.949531	0.2260035	0.26835665	12.719008	5.0800781	2.0860119	8.7948427	3.4336531	1.3849487	1.5893915	40.490311	17.149691	7.4946423	1	0	0	0	16	13.566921	0	0	0	193.91817	12.949531	0	3.50597	0	8.3830976	0	0	36.604515	18.868406	0	158.35983	21.625153	0	7.4643502	23.862217	3.1243138	0	16.724268	0	177.22824	22.901968	0	20.309999	0.70379281	229.68796	351.37756	3.2590001	3.3039801	-124.95609	-823.78442	41.432968	-8.2639799	8.2639799	-0.51024997	61.053101	3.4658618	0.78084397	50.098125	0.085795067	-1.6635686	1.0402964	4.9324241	0.079170205	1.4306	49.31728	3.1073732	-125.10664	-818.62054	35.101929	-8.2855597	8.2855597	-0.60219002	0.54490727	2564.9712	3.2205632	3.1930826	-115.7571	-806.60431	28.11974	-8.3041096	8.3041096	-0.61585999	452.96616	260.44601	192.52014	416.8689	36.097271	298.47113	220.24304	67.925873	78.228088	0.57497895	0.42502102	0.92030913	0.079690874	0.65892589	0.48622406	262.17352	0.98684424	0.022867398	3.1501122	1.7259467	0.47635904	250.59375
0	[N+]=1=NC(C)=CC=1c1ccccc1	127.5	7	0.42857143	0.75	4	2.5456429	6.8434668	197	13	6	21	28.490061	1.3566695	9	2	0.090909094	6	22	3	2	0.090909094	13	0	6.8585286	5.9641018	3.8852475	3.2380338	0	157.196	12	0	10	0	0	0	2	0	0	0	13	8.3889055	6.9746914	5.8601732	4.5436769	0	0.68129086	4.7004399	60	1.8581703	1.2930797	-0.2930797	0.29077467	0.21058097	12.796158	49.476799	16.12059	0	0	0	6.6995511	43.257484	36.764713	0	0	0	0	0	0.95942503	0.48464435	0	0.040574986	0.51535565	0.040574986	158.41574	80.022194	0	6.6995511	85.093102	6.6995511	0.58600003	-0.588	0.58600003	-0.588	0.11604095	0.30782312	1	0.68635505	0	0	0.31364495	0	165.1153	113.32772	0	0	51.787575	0	0.11604095	0.30782312	8.5917158	3.8062284	2.0408163	5.5901208	2.3669209	1.2242175	1.1026145	25.801138	11.158863	4.8842254	1	0	1	0	8	9.4210396	0	9.4210396	0	126.46796	13.399102	0	2.0534999	0	18.194534	0	0	3.185575	19.419756	0	105.85911	0	33.326015	4.6996398	15.437786	16.663008	0	5.9423227	0	105.85911	2.7567475	33.326015	24.719999	0.68996608	165.1153	227.8315	2.987	3.6623614	-78.691696	-398.20197	117.62666	-9.6864595	8.5865402	-5.52701	43.868195	16.710155	4.059164	22.312662	0.000373158	-46.203369	-0.015148099	1.9777278	1.3694204	2.8824251	18.253498	4.2076001	-78.813477	-396.97052	93.30394	-9.1491098	10.47457	-6.4500599	1.325814	1159.6271	2.7160542	3.6931386	-71.336143	-386.5032	100.76958	-9.8334398	8.7119999	-5.6765699	365.90054	252.83708	113.06348	357.54697	8.3535948	327.17117	33.127602	139.77359	294.04358	0.69099945	0.30900058	0.97716975	0.022830233	0.89415324	0.090537168	189.38165	0.94571757	0.008653857	2.9607584	1.2839774	0.27542782	166.21875
0	N(Nc1ccccc1)=C(C=Cc1ccc(N(C)C)cc1)c1ccccc1	127.5	14	0.5	1	7	3.5974207	9.1044006	1888	35	18	49	62.282043	1.2710621	23	8	0.15686275	18	51	2	10	0.19607843	31	0	15.132031	13.737604	8.6186657	6.8034182	0	341.45798	26	0	23	0	0	0	3	0	0	0	28	18.192024	16.20046	12.720346	9.9158163	0	0.41210872	5.8073549	128	1.4402364	1.5332084	-1.5332084	0.10100119	0.18277305	41.199959	74.945724	0	8.6190128	0	0	0	109.96043	134.80394	0	13.296394	0	0	0	1	0.67409509	0	0	0.32590491	0	382.82547	258.06076	0	0	124.7647	0	1.53	-1.533	1.53	-1.533	0.10130719	0.18264841	1	0.67409509	0	0	0.32590491	0	382.82547	258.06076	0	0	124.7647	0	0.10130719	0.18264841	20.727041	11.111111	6.8429751	14.390652	7.5919299	4.6222734	4.2020316	59.116238	27.78376	10.836555	1	0	0	1	20	9.4210396	0	0	9.4210396	325.15192	20.098654	0	5.2821999	3.1243138	20.644976	0	0	6.37115	82.457382	0	264.64777	17.643185	5.513495	11.28467	0	16.663008	3.1243138	6.37115	23.401724	264.64777	20.399931	65.794373	27.629999	0.6593231	382.82547	517.89172	6.0780001	4.3488503	-168.20581	-1272.7766	144.8183	-7.9512601	7.9512601	-0.15350001	105.7179	17.573101	0.16574378	65.372841	0.059369989	-2.3649974	1.5315773	5.2218761	0.21348923	15.959139	65.2071	3.7098105	-168.43056	-1263.0486	139.50293	-8.3041096	8.3041096	-0.13263001	0.23650828	7435.7808	4.6665363	3.8705471	-154.51727	-1247.4036	130.4608	-8.2526302	8.2526302	-0.43367001	666.22504	380.28741	285.93762	666.22504	0	581.83972	438.34235	94.349792	143.49738	0.57080925	0.42919075	1	0	0.87333816	0.65794939	406.67499	0.9292559	0.01999501	4.2478881	2.8516645	0.60066712	367.45312
0	S=C(N)C(=C1OC(=NN1)c1ccccc1O)C(=O)OCC	127.5	11	0.45454547	0.83333331	6	3.1935017	8.49543	945	31	6	34	64.007416	1.8825711	13	8	0.22857143	6	35	4	9	0.25714287	25	0	11.937775	7.5165076	6.4614968	3.534457	0	307.32999	21	0	13	0	0	0	3	4	0	1	22	15.405413	8.5769854	10.040913	4.6902699	0	0.46827638	5.4594316	104	1.9615226	2.1141243	-2.1141243	0.14093511	0.16986164	12.796158	53.419209	48.622536	34.518074	10.324173	14.708499	0	51.933098	24.509808	0	13.296394	0	16.070677	16.922417	0.80470663	0.41307202	0.1110426	0.19529335	0.58692795	0.084250756	239.09528	122.73239	32.993092	58.025764	174.38866	25.032671	2.1129999	-2.1129999	2.1129999	-2.1129999	0.14103171	0.16990061	0.80470663	0.41307202	0.1110426	0.19529335	0.58692795	0.084250756	239.09528	122.73239	32.993092	58.025764	174.38866	25.032671	0.14103171	0.16990061	17.355371	8.0222225	4.260355	13.965572	6.3802977	3.3580375	4.243072	40.95631	20.141691	7.869206	4	0	0	3	8	54.372471	0	0	27.163528	119.11798	62.749207	13.566921	0.50639999	76.170639	13.273414	45.861992	20.926258	3.185575	24.663183	0	70.572739	0	83.761475	7.9309902	45.861992	42.048233	17.888229	16.429178	32.897186	70.572739	34.199673	78.518044	138.25999	0.84141898	297.12103	365.25201	1.679	6.0404811	-170.74461	-1073.1771	-40.243279	-8.4629297	8.4629297	-0.70304	65.48661	19.868437	3.4416316	31.44187	0.027924426	-7.6367702	0.23139113	2.0674219	0.79521841	11.849567	28.000238	4.45298	-172.74405	-1072.1572	-80.50724	-8.9798002	8.9798002	-0.67238998	0.15945235	4292.7466	3.7373619	5.591548	-155.47519	-1047.4423	-49.110512	-8.7295504	8.7295504	-0.89399999	546.29822	380.6199	165.67831	465.64008	80.658142	804.24982	350.07828	214.94157	454.17154	0.69672549	0.30327451	0.85235512	0.14764489	1.472181	0.64081901	313.90659	1.1544943	0.05407542	3.7718687	1.8754146	0.87711495	266.20312
0	O(Cc1ccccc1)c1ccc(OCc2ccccc2)cc1	127.8	15	0.46666667	0.875	8	3.6693349	8.5562162	1331	27	18	40	49.379913	1.2344978	18	6	0.14285715	18	42	0	6	0.14285715	24	0	12.313614	11.497117	7.3354397	6.3498411	0	290.362	22	0	20	0	0	0	0	2	0	0	24	15.037323	13.62311	10.898979	9.0824833	0	0.46637034	5.5849624	108	1.2564821	1.4346732	-1.4346732	0.055236332	0.23706228	0	123.59657	0	0	0	0	0	53.436695	122.54904	0	0	0	0	5.0075121	0.98355985	0.59421962	0.016440183	0.016440183	0.40578038	0	299.58231	180.99324	5.0075121	5.0075121	123.59657	0	1.436	-1.4299999	1.436	-1.4299999	0.055013929	0.23776224	0.98355985	0.59421962	0.016440183	0.016440183	0.40578038	0	299.58231	180.99324	5.0075121	5.0075121	123.59657	0	0.055013929	0.23776224	16.84375	9.333333	5.8641977	11.884593	6.4662209	4.0091414	3.4931092	48.806274	23.509726	9.0237226	0	0	0	0	18	0	0	0	0	269.85297	21.924551	0	5.3773999	21.999775	0	0	0	6.37115	0	0	247.00458	0	52.339375	8.8400002	0	21.999775	0	16.858006	0	288.85709	0	0	18.459999	0.67683631	304.58981	428.99884	5.3940001	2.152261	-149.4933	-971.79456	6.75599	-8.5316095	8.5316095	0.24552999	69.920883	12.764215	-0.065902501	51.258541	0.017682299	-1.5403529	0.486321	4.3563881	0.099557713	1.0377361	51.324444	1.8986208	-149.77951	-966.13849	2.2302999	-8.4036398	8.4036398	0.12419	0.61882764	7438.54	5.0614386	1.918239	-140.16473	-955.55432	8.2881899	-8.6771402	8.6771402	0.15341	595.32281	343.20963	252.11317	587.68683	7.6359992	492.84903	360.52185	91.096443	132.32718	0.57651013	0.42348987	0.98717332	0.012826654	0.82786852	0.60559052	338.19513	0.97488028	0.033692349	5.1990361	1.1487663	0.95430779	297.84375
0	O=C1CC2C=C(COC(=O)C)C3C2C1=COC3OC1OC(CO)C(O)C(O)C1O	128	12	0.5	1	6	3.4058497	9.4501238	2146	52	0	53	79.610779	1.5020902	24	11	0.19642857	0	56	4	11	0.19642857	52	0	15.710518	11.472174	9.5010557	6.0949707	1	412.39099	29	0	19	0	0	0	0	10	0	0	32	20.869514	12.041087	13.811769	6.7684216	0	0.38828552	6	160	1.5040606	3.5239377	-3.5239377	0.073592626	0.11134311	82.2855	81.087219	19.619715	30.768337	41.296692	14.708499	0	2.2085397	12.254904	0	0	0	27.133842	41.085186	0.64753932	0.23459452	0.19355747	0.35246068	0.76540548	0.15890321	228.22421	82.682472	68.219025	124.22422	269.76596	56.005188	3.5220001	-3.5220001	3.5220001	-3.5220001	0.073537759	0.11130039	0.64753932	0.23459452	0.19355747	0.35246068	0.76540548	0.15890321	228.22421	82.682472	68.219025	124.22422	269.76596	56.005188	0.073537759	0.11130039	22.203125	8.859375	4.0934258	19.672129	7.8140345	3.5984228	5.3006444	57.463032	35.816967	9.4930038	8	0	0	4	17	32.141354	0	0	0	201.49463	28.17453	54.267685	-1.6324	101.54091	13.433075	134.65158	41.852516	13.232388	6.37115	0	37.344223	18.868406	33.326015	9.2618198	91.723984	101.54091	13.232388	49.298752	0	56.212627	55.285591	33.326015	151.98	0.84203565	352.44843	489.75479	-3.1830001	4.6124039	-258.74829	-2055.2432	-369.77063	-9.8067198	9.8067198	-0.15575001	127.60278	54.736874	-2.5599375	44.172264	0.37823477	-8.7532902	0.24060939	6.9829626	5.0433822	21.091839	46.732204	2.6512179	-259.74365	-2024.1704	-347.08615	-9.8704395	9.8704395	-0.19603001	1.0643469	6532.0308	3.9798758	5.7297864	-240.94487	-2025.9144	-344.4462	-9.9897699	9.9897699	-0.26618001	622.96741	458.88519	164.0822	393.46347	229.50391	1616.1936	577.89752	294.80298	1038.2961	0.7366119	0.2633881	0.63159561	0.36840436	2.594347	0.9276529	392.39993	1.1692816	0.17229207	3.0846329	2.4073269	1.2803719	352.6875
0	O=C1c2cccc(OCC)c2C1=O	128	7	0.42857143	0.75	4	2.525754	7.1039762	236	18	6	21	30.264498	1.4411665	8	3	0.13636364	6	22	2	3	0.13636364	14	0	7.1639023	5.9391575	4.1021714	3.2011237	1	176.17099	13	0	10	0	0	0	0	3	0	0	14	9.4222851	6.7151785	6.2532187	4.1902699	0	0.64772749	4.8073549	68	2.0098205	1.0910497	-1.0910497	0.2163858	0.31550676	15.004698	46.945282	0	0	16.917038	0	0	43.257484	12.254904	0	0	0	27.133842	2.503756	0.7161597	0.51915342	0.18069832	0.2838403	0.48084658	0.10314198	117.46237	85.149986	29.637598	46.554638	78.86702	16.917038	1.089	-1.091	1.089	-1.091	0.21671258	0.31530705	0.7161597	0.51915342	0.18069832	0.2838403	0.48084658	0.10314198	117.46237	85.149986	29.637598	46.554638	78.86702	16.917038	0.21671258	0.31530705	9.5510206	3.6300001	1.4268727	6.6865039	2.4570539	0.93830287	1.2637769	25.340343	12.577656	4.739059	2	0	0	0	7	27.133842	0	0	0	103.30949	27.879314	0	1.4643	10.999887	11.375222	0	20.926258	54.095581	0	0	52.929554	0	38.569443	4.6272001	47.724434	10.999887	0	11.614578	0	52.929554	32.301479	33.326015	43.369999	0.78052056	164.017	225.70961	1.301	6.2685623	-101.84624	-493.07047	-24.938589	-9.7258301	9.7258301	-0.78013998	67.583588	51.978443	1.7082021	21.175955	0.0000967	-3.2012734	-7.6527386	4.9038239	0.076582491	-2.82199	19.467752	5.7753291	-102.1712	-491.63531	-53.993069	-9.5405502	9.5405502	-0.82589	1.0996397	1229.3516	2.641623	5.4303398	-94.82692	-482.59732	-44.447498	-9.70469	9.70469	-0.77525002	369.09625	213.06078	156.03549	255.58731	113.50895	232.02318	170.23471	57.025284	61.788464	0.57724988	0.42275012	0.69246787	0.3075321	0.62862509	0.46122038	189.64342	1.0439763	0.022469506	2.5867293	1.5416366	0.38774639	168.75
0	O=C1N(CCOCC(=O)O)C(=O)c2ccccc21	128	10	0.5	1	5	3.1492574	8.0110064	654	26	6	29	48.198509	1.6620176	11	6	0.2	6	30	3	6	0.2	21	0	9.4581413	6.9307213	5.3576746	3.1809037	0	249.222	18	0	12	0	0	0	1	5	0	0	19	13.120955	7.8364987	8.6090612	4.2247448	0	0.52150291	5.2479277	90	1.8161087	1.9860212	-1.9860212	0.14377931	0.18531342	0	75.214554	14.951293	0	10.324173	40.607563	0	24.509808	24.509808	0	0	0	40.700764	10.271297	0.5773192	0.41474959	0.21142401	0.42268077	0.58525038	0.21125676	139.18547	99.991676	50.972057	101.90379	141.09758	50.931732	1.988	-1.988	1.988	-1.988	0.14386319	0.18511066	0.5773192	0.41474959	0.21142401	0.42268077	0.58525038	0.21125676	139.18547	99.991676	50.972057	101.90379	141.09758	50.931732	0.14386319	0.18511066	14.409972	6.43787	3.3217993	10.610369	4.6472721	2.3628297	2.739404	33.564724	18.795277	6.2397056	5	0	0	2	9	29.637598	0	0	0	132.06752	40.607563	27.133842	0.3838	0	21.387344	34.862103	85.677322	54.095581	0	0	70.572739	0	0	6.0263801	82.58654	3.1243138	25.385227	6.37115	0	70.572739	78.55513	0	83.910004	0.8247689	241.08926	302.17191	0.49399999	8.2166901	-151.60046	-832.26447	-146.48824	-10.51131	10.51131	-1.2559299	34.025982	16.406816	1.6099548	21.857731	0.03004496	-8.5912066	-0.23009078	1.7612936	0.43448079	-5.7998142	20.247776	7.9919367	-152.10663	-829.98981	-165.92728	-10.35759	10.35759	-1.26579	1.2813083	3663.6506	3.8341036	7.6509762	-139.7048	-814.38202	-165.94911	-10.23026	10.23026	-1.29184	460.49918	264.79309	195.7061	266.46667	194.0325	526.40863	389.06372	69.086983	137.34492	0.57501316	0.42498687	0.57864743	0.42135257	1.1431261	0.84487385	255.07849	1.1404409	0.058306068	3.7002103	1.1739774	0.89347684	218.53125
0	BrC(C)C(Br)c1[nH0][nH0](c2ccccc2)c(O)[nH0]1	128	9	0.44444445	0.80000001	5	2.9504313	7.8741994	521	24	11	28	51.743553	1.8479841	11	5	0.1724138	11	29	0	5	0.1724138	18	0	12.258228	6.5414519	6.9194698	3.1100423	1	361.03699	17	2	11	0	0	0	3	1	0	0	18	12.413849	7.4222851	8.0922241	4.0605135	0	0.54234898	5.1699252	86	1.9297429	1.3266472	-1.3266472	0.20277426	0.24809918	17.061544	32.291866	0	11.190562	10.324173	17.440542	0	24.509808	142.76208	9.4210396	5.6825762	0	0	7.7675405	0.87239349	0.68285817	0.027895464	0.12760651	0.3171418	0.099711046	242.91948	190.14305	7.7675405	35.532257	88.308693	27.764715	1.326	-1.327	1.326	-1.327	0.20286576	0.24792765	0.87239349	0.68285817	0.027895464	0.12760651	0.3171418	0.099711046	242.91948	190.14305	7.7675405	35.532257	88.308693	27.764715	0.20286576	0.24792765	13.432098	5.7600002	3.0625	13.453897	5.769959	3.0680525	4.5663786	36.896725	17.905277	7.3358297	3	0	0	1	10	15.103616	0	0	0	200.20503	35.330658	13.566921	3.2878001	25.385227	35.225109	4.2803254	0	2.3279202	0	0	90.972672	4.2803254	129.61998	7.31918	0	60.610332	0	15.274344	2.7567475	88.215919	0	125.2342	50.939999	1.0630875	278.45175	339.61172	2.7939999	2.290215	-138.97769	-785.06207	77.137589	-9.2290001	9.2290001	-0.47589999	31.362558	7.6829205	-3.7035594	22.211975	0.000377105	-1.7873366	1.2670949	2.4084291	0.52419734	-2.2082376	25.915535	2.7962759	-138.78517	-782.36481	20.851089	-9.2639904	9.2639904	-0.60882998	0.16487427	4129.2104	3.381876	3.0150099	-128.32143	-768.89337	32.24118	-9.4325504	9.4325504	-1.0392801	489.42175	205.43066	283.99109	433.91965	55.502113	272.40106	376.85617	78.560425	104.45512	0.4197416	0.58025843	0.88659656	0.11340345	0.55657732	0.7700029	284.27811	1.3892717	0.057327714	3.3139391	1.4672542	0.79346329	259.875
0	O=C(N)NN=C(C)CCc1ccc2CCC(Nc2c1)C	128	12	0.5	1	6	3.4179161	8.3026333	947	26	6	42	61.766476	1.4706304	22	8	0.18604651	6	43	2	9	0.20930232	35	0	12.070641	9.6378279	7.0129805	5.2842927	1	274.36798	20	0	15	0	0	0	4	1	0	0	21	14.53517	10.413849	9.5417137	6.2540202	0	0.48464775	5.3923173	98	1.6706858	1.6839379	-1.6839379	0.19815588	0.20822115	80.525856	12.796158	8.6190128	25.857038	0	0	17.440542	88.972588	24.509808	0	9.4210396	17.442276	0.13689101	6.6511192	0.85747343	0.50324094	0.08287476	0.14252658	0.49675906	0.059651822	250.70151	147.13373	24.230286	41.67083	145.2386	17.440542	1.682	-1.684	1.682	-1.684	0.19857313	0.2084323	0.85747343	0.50324094	0.08287476	0.14252658	0.49675906	0.059651822	250.70151	147.13373	24.230286	41.67083	145.2386	17.440542	0.19857313	0.2084323	16.371881	7.8520408	5.3789062	13.108497	6.2080026	4.213501	4.0688791	46.271446	25.668554	7.9277778	2	0	0	3	12	22.987961	0	0	32.846104	180.59299	30.839645	0	2.40994	50.785416	25.597454	3.9819686	0	6.37115	54.399818	0	52.929554	37.736813	93.270996	8.1996803	23.862217	16.663008	17.888229	10.353119	53.664684	128.40317	7.5867038	66.652031	79.510002	0.70009565	292.37234	391.90073	1.915	4.7869601	-146.21832	-975.43866	-3.4581101	-8.0984802	8.0984802	0.51564997	49.922321	12.694021	-7.3076849	27.33131	0.051119361	-1.7320557	0.49896967	2.8630774	1.1147964	6.4838219	34.638996	4.3553767	-146.60396	-970.68542	-3.3570001	-8.2875099	8.2875099	0.17248	0.48425806	5426.7832	4.4473829	5.1043181	-132.66225	-953.89142	-7.8278599	-8.0363102	8.0363102	0.2976	549.42639	387.26926	162.15714	471.90295	77.523453	651.3869	273.0726	225.11214	378.3143	0.70486104	0.29513896	0.85890108	0.14109889	1.1855763	0.49701399	325.05957	0.95922387	0.036179423	4.2091222	1.5844764	0.80061245	286.03125
0	O=C1OC(OC(=O)c2ccccc2)c2ccccc21	128	10	0.5	1	5	3.0833459	8.1927853	713	28	12	29	41.058807	1.415821	10	3	0.096774191	12	31	2	3	0.096774191	17	0	9.906496	8.2735023	5.81461	4.5267091	0	254.241	19	0	15	0	0	0	0	4	0	0	21	13.242276	9.828063	9.2540197	6.4663267	0	0.51875818	5.3923173	100	1.5705568	1.5758365	-1.5758365	0.18830326	0.17524435	4.4170794	44.8624	0	0	11.154908	29.416998	0	36.764713	73.529427	0	0	0	32.141354	0	0.68696785	0.61318785	0.13836922	0.31303215	0.38681215	0.17466293	159.57361	142.43549	32.141354	72.713264	89.851387	40.571907	1.58	-1.575	1.58	-1.575	0.18797468	0.1752381	0.68696785	0.61318785	0.13836922	0.31303215	0.38681215	0.17466293	159.57361	142.43549	32.141354	72.713264	89.851387	40.571907	0.18797468	0.1752381	13.959184	6.1854935	3.0295858	9.5810661	4.1478877	1.9947944	2.0916414	36.275928	16.680071	6.9296966	2	0	0	0	13	27.133842	0	0	0	163.61057	34.424511	0	2.8081	0	15.490929	21.999775	0	57.281158	0	0	158.78867	8.5265026	0	6.6567001	69.724205	0	0	18.083227	0	158.78867	15.490929	0	52.599998	0.77769589	232.28688	326.91571	3.4200001	5.0733037	-144.77547	-853.05487	-90.653152	-10.17082	10.17082	-0.74198997	50.754459	14.158622	-1.9018557	32.895496	0.004170947	-2.0157974	0.24119771	2.7286196	0.29950991	0.72635323	34.797352	4.8389983	-145.11064	-847.79926	-97.17247	-9.8477001	9.8477001	-0.83442003	0.66302133	2939.4434	3.4002414	4.4971013	-134.63969	-837.2486	-97.833778	-10.192	10.192	-0.77613002	465.35794	237.71278	227.64514	360.83789	104.52005	375.58621	358.54111	10.067642	17.045101	0.51081711	0.48918292	0.77539861	0.2246014	0.807091	0.77046305	260.05115	1.0819485	0.10306031	3.3798475	1.3949406	1.0850327	234.98438
0	ClC(=Cc1ccccc1[N+](=O)[O-])c1[nH0]cccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	128.2	9	0.55555558	1.25	4	2.9040473	8.8936892	1034	50	18	46	90.214714	1.9611894	12	7	0.14893617	18	47	5	8	0.17021276	24	0	17.434013	10.350853	9.2254562	5.5980763	0	489.784	34	0	19	1	0	0	5	9	0	0	35	25.413485	12.396976	16.022652	8.0075684	0	0.32963872	6.129283	166	0.0000000113	3.0796709	-3.0796709	0.1018581	0.11345273	29.00082	100.96902	0	0	18.782692	13.399102	13.399102	49.019615	66.346657	0	0	0	141.40677	7.7675405	0.55746639	0.60110384	0.33896217	0.44253361	0.39889616	0.10357145	245.33612	264.54059	149.17432	194.7552	175.55075	45.580898	3.0799999	-3.0769999	3.0799999	-3.0769999	0.10194805	0.11342216	0.55746639	0.60110384	0.33896217	0.44253361	0.39889616	0.10357145	245.33612	264.54059	149.17432	194.7552	175.55075	45.580898	0.10194805	0.11342216	30.225306	14.666667	9.1192188	21.571442	10.352224	6.3866849	6.5680118	56.339516	19.882484	11.376143	2	0	0	1	18	5.6825762	0	0	0	230.80682	177.68047	13.566921	4.8435001	25.385227	45.127995	0	203.74004	5.9423227	0	0	179.50362	17.643185	55.419064	11.91274	28.342464	42.170757	203.74004	11.185751	14.527596	176.00302	17.643185	39.148643	216.39999	0.92994404	440.09134	526.68115	5.3779998	1.5316521	-298.12326	-2211.7188	78.364578	-9.6206303	9.6206303	-2.5253201	95.231682	13.970283	-15.619637	51.097328	0.092193358	-13.816163	3.1003711	5.4707232	4.3936634	21.500782	66.716965	2.3569906	-297.96234	-2183.1531	113.12369	-9.9126902	9.9126902	-2.5864999	0.59022242	10478.964	4.6254807	1.1736903	-268.57556	-2186.5159	22.78941	-9.6181297	9.6181297	-2.5553501	658.79315	265.98615	392.80701	350.17065	308.6225	819.2373	1208.6671	126.82085	389.42981	0.40374759	0.59625238	0.53153354	0.46846646	1.2435426	1.8346686	451.11475	1.2942803	0.082246937	4.3812871	1.6917814	1.2564974	378.42188
0	O=C1OC=2c3ccc(OC)cc3CCC=2C(CCC)C1(C)C	128.5	11	0.45454547	0.83333331	6	3.0946081	8.6409016	967	42	6	46	58.579239	1.2734617	24	7	0.14583333	6	48	2	7	0.14583333	40	0	13.862573	12.637828	8.1125908	6.887846	1	300.39798	22	0	19	0	0	0	0	3	0	0	24	15.905413	13.491199	10.484731	7.9755282	0	0.46637034	5.5849624	120	1.7991062	1.3834803	-1.3834803	0.19761005	0.25146961	103.98315	42.509354	0	0	0	14.708499	0	67.285728	64.944344	0	0	0	16.070677	2.503756	0.89332581	0.48333925	0.059532389	0.10667418	0.51666075	0.047141794	278.72256	150.8045	18.574432	33.282932	161.201	14.708499	1.383	-1.383	1.383	-1.383	0.19739696	0.25162691	0.89332581	0.48333925	0.059532389	0.10667418	0.51666075	0.047141794	278.72256	150.8045	18.574432	33.282932	161.201	14.708499	0.19739696	0.25162691	16.84375	6.4814816	2.9219532	13.863563	5.2820411	2.3641424	3.3285415	51.849033	31.026968	8.6914797	1	0	0	0	16	13.566921	0	0	0	243.3774	36.633049	0	4.3517699	10.999887	7.7454643	34.862103	0	10.781946	57.437847	0	58.172981	56.605217	105.22147	8.6506004	34.862103	10.999887	4.4107962	14.800153	5.2434282	128.40317	7.7454643	135.36191	35.529999	0.69016236	312.00552	435.25699	4.382	5.4249587	-161.51733	-1208.2347	-106.21428	-8.4798603	8.4798603	-0.24435	71.124619	19.519402	-0.11115982	49.563755	0.20697668	-3.4935095	0.85351062	6.9797549	0.035605446	-5.9987803	49.674915	4.5640006	-161.99272	-1197.5426	-92.556252	-8.6291399	8.6291399	-0.54534	1.1223476	4120.415	3.703582	4.9795356	-151.89722	-1191.8038	-113.4131	-8.5763798	8.5763798	-0.31931001	552.25262	394.25635	157.99631	499.36624	52.886406	545.25653	218.5089	236.26004	326.74762	0.71390575	0.28609425	0.90423512	0.095764875	0.98733163	0.39566836	337.57291	0.96615267	0.065731384	3.5339191	1.9621249	0.90603089	310.92188
0	O=C1C=C(NCCc2[nH0]cccc2)C(=O)c2ccccc12	128.5	12	0.5	1	6	3.3376834	8.4592247	1008	32	12	35	52.735069	1.5067163	14	4	0.10810811	12	37	3	4	0.10810811	22	0	11.374076	9.6103659	6.7905364	5.2969289	1	278.311	21	0	17	0	0	0	2	2	0	0	23	14.656489	11.242276	10.25402	7.2828231	0	0.48250595	5.523562	108	1.4654051	1.4822825	-1.4822825	0.13795136	0.19375864	79.072632	45.088024	8.6190128	8.458519	8.458519	0	0	24.509808	61.274521	0	0	0	32.953308	0	0.84572828	0.442334	0.12276115	0.15427172	0.557666	0.031510569	227.02252	118.73763	32.953308	41.411827	149.69672	8.458519	1.4809999	-1.483	1.4809999	-1.483	0.13774477	0.19352664	0.84572828	0.442334	0.12276115	0.15427172	0.557666	0.031510569	227.02252	118.73763	32.953308	41.411827	149.69672	8.458519	0.13774477	0.19352664	15.879017	7.5130072	3.8548484	10.782346	4.9931798	2.5197873	2.5637233	43.059101	19.200897	8.1401844	3	0	0	1	13	32.816418	0	0	5.6825762	187.29254	30.316141	0	2.17677	18.01075	28.160751	0	18.439579	56.852329	21.625153	0	158.35983	0	0	7.9129701	47.724434	16.78553	18.01075	11.884645	0	177.22824	29.8148	0	59.060001	0.73203075	268.43436	380.19031	1.9809999	1.9053957	-148.40398	-955.57013	16.60128	-8.84377	8.84377	-1.25763	58.781502	10.498705	1.1288488	45.762596	0.006812633	-4.4585538	1.4695402	2.9464147	0.23460853	-1.9025658	44.633747	1.3679923	-148.65108	-949.18024	15.13032	-9.16959	9.16959	-1.17203	0.23065466	4249.7505	3.9076579	1.4317356	-136.16896	-934.08167	6.4737	-8.9592695	8.9592695	-1.34334	515.67676	336.28961	179.3871	447.03799	68.638725	498.04492	266.03107	156.90251	232.01385	0.65213263	0.34786737	0.86689579	0.13310418	0.96580845	0.51588732	296.70828	1.0275702	0.077448338	3.8365431	1.4980317	1.0676923	270.84375
0	S=C(Nc1ccc(OC)cc1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	128.5	12	0.5	1	6	3.4166992	9.1142988	1682	42	12	55	76.98584	1.3997425	29	14	0.25	12	56	1	14	0.25	43	0	17.544308	14.964102	9.1744194	7.2260675	0	371.54498	26	0	22	0	0	0	1	2	0	1	27	19.698307	16.284092	11.929889	8.8433371	0	0.40176207	5.7548876	136	2.0491564	1.6454309	-1.6454309	0.13208497	0.21833368	108.47416	55.305511	40.003525	0	10.324173	0	0	88.830658	112.48607	0	0	0	0.13689101	10.271297	0.95131332	0.49720258	0.024441987	0.048686679	0.50279742	0.024244692	405.09991	211.72491	10.408187	20.732361	214.10736	10.324173	1.648	-1.643	1.648	-1.643	0.13167475	0.21850275	0.95131332	0.49720258	0.024441987	0.048686679	0.50279742	0.024244692	405.09991	211.72491	10.408187	20.732361	214.10736	10.324173	0.13167475	0.21850275	22.29081	8.56633	5.75	18.936296	7.2271461	4.8272057	5.2636681	63.660995	35.419003	11.070564	2	0	0	2	18	31.384512	0	0	5.6825762	313.58572	34.795959	13.566921	5.5553999	36.385113	18.7241	0	0	9.5567245	35.383869	0	105.85911	0	258.39172	11.38245	0	36.385113	0	20.043581	20.767498	105.85911	0.71334887	280.53198	73.580002	0.69039899	425.83228	538.15979	5.7639999	2.927331	-184.62949	-1495.2002	-32.091461	-8.3295002	8.3295002	-0.55101001	118.5463	20.741077	-1.6723319	68.932884	0.017312473	3.5257936	2.1967468	10.614882	0.24211441	16.0434	70.605217	1.8931442	-186.56	-1481.5623	-1.89779	-8.4059401	8.4059401	-0.42243001	0.60998118	7368.6235	4.4533567	4.2818308	-172.9744	-1471.9398	-33.77454	-8.4465399	8.4465399	-0.97468001	675.91125	500.37088	175.54037	655.32446	20.586771	824.61121	288.41284	324.83051	536.19836	0.74029082	0.25970921	0.96954221	0.030457802	1.2199992	0.42670223	426.69882	0.95107907	0.08085604	4.2120061	2.3316376	1.1976922	390.65625
0	O=[N+]([O-])CC1=CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1	128.5	12	0.5	1	6	3.2618818	8.8672867	1250	48	0	55	73.201248	1.3309318	31	5	0.086206898	0	58	2	5	0.086206898	56	0	15.038986	13.328063	9.8215685	8.8819942	0	333.47198	24	0	20	0	0	0	1	3	0	0	27	17.11252	13.53517	11.343008	9.2027082	0	0.44886449	5.7548876	140	1.524348	1.5855061	-1.5855061	0.14294282	0.2467595	114.92807	13.4357	8.5307722	0	23.516497	0	0	71.819046	49.750259	0	0	0	33.931049	7.7675405	0.79851919	0.50441307	0.12882701	0.20148079	0.4955869	0.072653778	258.46384	163.2679	41.698589	65.215088	160.41104	23.516497	1.589	-1.584	1.589	-1.584	0.14285715	0.24684343	0.79851919	0.50441307	0.12882701	0.20148079	0.4955869	0.072653778	258.46384	163.2679	41.698589	65.215088	160.41104	23.516497	0.14285715	0.24684343	17.415638	6.0205517	2.6441207	16.105877	5.548028	2.4303808	3.7231607	59.376583	35.145416	9.2713423	1	0	0	1	21	0	0	0	0	244.9221	33.931049	13.566921	4.2030001	25.385227	7.0856161	6.4686494	69.374588	17.643185	3.185575	0	17.643185	150.94725	66.652031	9.3061199	7.0856161	25.385227	68.578194	9.6542244	0	168.59042	18.439579	66.652031	66.050003	0.70439249	323.67892	473.41785	4.1160002	4.1775036	-180.17131	-1509.5627	-84.252739	-9.9519596	9.9519596	-0.0153	248.43669	134.04297	-2.9960263	75.158356	0.080324262	-9.4779463	-0.27599701	26.18045	0.18550909	13.6029	78.083923	4.8164721	-180.69336	-1479.9556	-16.72439	-10.37499	10.37499	-0.34042999	1.0114934	5377.0078	4.0155096	3.2183955	-168.67758	-1484.351	-78.426407	-10.13861	10.13861	0.051660001	556.25433	384.3559	171.89845	431.36111	124.89322	610.74152	272.28717	212.45743	338.45435	0.69097149	0.30902851	0.77547461	0.22452538	1.0979537	0.48950118	361.50119	0.97949457	0.13457084	3.3918951	1.5402211	1.2442793	340.45312
0	Brc1ccc(cc1)c1oc(cc1)C=CC(=O)c1ccccc1	128.5	14	0.5	1	7	3.5471134	8.5760403	1236	29	17	35	48.708565	1.3916733	13	4	0.10810811	17	37	2	5	0.13513513	18	0	13.286011	10.505553	7.6477709	6.0534182	1	353.215	22	1	19	0	0	0	0	2	0	0	24	15.363597	12.656489	10.720346	8.7491493	0	0.46637034	5.5849624	112	1.3616414	1.3307234	-1.3307234	0.13990372	0.34224302	6.6692872	55.45002	16.917038	8.458519	0	0	0	73.529427	129.40918	0	0	0	13.566921	2.503756	0.94756782	0.71453935	0.052432168	0.052432168	0.28546062	0	290.43347	219.00928	16.070677	16.070677	87.494865	0	1.332	-1.33	1.332	-1.33	0.13963965	0.34210527	0.94756782	0.71453935	0.052432168	0.052432168	0.28546062	0	290.43347	219.00928	16.070677	16.070677	87.494865	0	0.13963965	0.34210527	16.84375	8.203125	4.75	12.475286	5.9816589	3.4246368	3.3919501	46.76231	18.37569	9.2148581	1	0	0	0	17	13.566921	0	0	0	255.80457	27.879314	0	5.6785002	0	5.6876111	0	0	32.496613	9.5073462	0	223.40771	17.643185	45.954094	9.2374496	33.369564	0	0	8.6343956	11.689501	211.71822	23.330795	45.954094	30.209999	0.83290762	306.50415	424.07465	5.4169998	3.5857527	-156.21629	-965.45392	51.14703	-8.5593004	8.5593004	-0.91048002	57.976948	8.4086657	-1.4459548	38.246056	0.10148703	-4.3874912	0.46133608	3.3482881	0.12507315	7.4111142	39.692013	3.5071542	-156.19498	-957.82697	28.92136	-8.5741196	8.5741196	-0.81967002	0.76571268	9689.7812	5.2376614	3.2286062	-146.96893	-950.35803	42.581718	-8.6696796	8.6696796	-0.90447998	577.94318	258.36954	319.57364	555.04431	22.898888	344.14822	425.03296	61.204105	80.88472	0.44705006	0.55294991	0.96037865	0.039621349	0.59547067	0.73542339	335.93976	1.1548281	0.030310486	4.6134953	1.3372357	0.80320525	305.85938
0	s1cccc1C(=O)c1[nH0]oc(c2ccc(C)cc2)c1[S+2]([O-])([O-])c1ccccc1	128.5	11	0.45454547	0.83333331	6	3.2517772	9.369627	1863	46	22	43	72.487358	1.6857525	15	6	0.13043478	22	46	1	6	0.13043478	23	0	16.457899	11.928204	10.796046	6.4373927	0	409.48599	28	0	21	0	0	0	1	4	0	2	31	19.725405	14.104083	13.4812	9.1017551	0	0.39893496	5.9541965	152	1.5709885	2.4429154	-2.4429154	0.13803545	0.19084473	43.779892	46.919247	0	19.760618	8.458519	19.342672	4.1846013	22.93228	129.90074	14.230966	0	0	13.566921	37.918884	0.76877373	0.60540891	0.1426218	0.23122625	0.39459112	0.08860445	277.52374	218.54979	51.485802	83.471596	142.44554	31.985792	2.4430001	-2.4419999	2.4430001	-2.4419999	0.13794515	0.19082719	0.76877373	0.60540891	0.1426218	0.23122625	0.39459112	0.08860445	277.52374	218.54979	51.485802	83.471596	142.44554	31.985792	0.13794515	0.19082719	21.240376	9.0133333	4.396462	16.393986	6.8855095	3.3340223	4.0314622	57.069897	28.028105	11.202703	4	0	0	0	19	56.468704	0	0	0	257.81796	36.03175	0	4.7753201	0	73.455894	6.8792672	0	31.162941	12.835588	0	218.52544	0	64.603706	10.63213	81.768028	19.596598	3.1014678	7.3007236	8.6343956	209.89104	5.6876111	71.482971	77.239998	0.81922698	360.99533	499.84436	4.2259998	3.6591718	-206.72575	-1587.3782	37.468121	-9.4974604	9.4974604	-0.87639999	52.204487	11.021391	-6.5974617	30.278151	0.108185	-11.403289	-1.5827092	4.0601649	3.3758502	8.3193035	36.875614	5.1814537	-209.8806	-1565.8175	131.34856	-9.7807903	9.7807903	-1.52508	1.567378	6334.4258	3.9330919	4.2014313	-191.79488	-1541.2432	32.50251	-9.6916103	9.6916103	-1.0218	617.12109	340.16867	276.95239	531.62061	85.500481	831.03204	676.31775	63.216286	154.71434	0.55121869	0.44878128	0.86145264	0.13854733	1.3466274	1.0959239	395.97186	1.1405798	0.072384223	3.6845059	2.4005382	0.99129117	359.01562
0	O=C(OCC1OC(C(=O)N)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C	128.5	10	0.5	1	5	3.1075401	9.1758471	1545	38	0	47	77.004372	1.6383909	21	15	0.31914893	0	47	5	15	0.31914893	42	0	14.753692	10.093858	7.6232357	4.0302567	1	375.32999	26	0	15	0	0	0	1	10	0	0	26	20.016144	10.48061	12.022653	4.384316	0	0.39124358	5.7004399	124	3.1893425	3.2877984	-3.2877984	0.078917883	0.1118151	126.17534	44.808994	19.619715	22.142954	0	71.783531	0	0	0	0	0	0	67.834602	19.169901	0.57261628	0.23417577	0.23417577	0.42738372	0.76582426	0.19320796	212.74701	87.004501	87.004501	158.78802	284.53055	71.783531	3.286	-3.2880001	3.286	-3.2880001	0.07881923	0.11192214	0.57261628	0.23417577	0.23417577	0.42738372	0.76582426	0.19320796	212.74701	87.004501	87.004501	158.78802	284.53055	71.783531	0.07881923	0.11192214	24.038462	11.111111	7.8810234	20.014978	9.1796875	6.4749403	7.066586	49.522652	36.667347	8.5170965	6	0	0	1	10	70.338364	0	0	17.742489	181.98486	81.798553	0	-1.4026999	32.897186	36.240639	206.65376	20.926258	0	0	0	0	0	133.30406	8.1150398	174.31052	0	0	32.343246	32.897186	0	57.166897	133.30406	157.52	0.852422	371.53503	440.31006	-1.68452	4.2282858	-243.80403	-1838.3656	-414.46524	-10.67719	10.67719	0.91676003	54.7099	18.959936	-6.2782354	21.576212	0.045421854	-3.3093853	0.84612125	3.9240732	1.9914775	9.3581371	27.854446	3.8519831	-244.7755	-1798.4055	-381.63031	-10.78982	10.78982	0.66535997	0.66154569	4559.6606	3.4854562	3.6397696	-225.52847	-1801.7495	-402.85889	-9.8824997	9.8824997	0.79931003	587.28668	440.16745	147.11923	400.81693	186.46973	1446.3903	483.72803	293.04822	962.66217	0.7494933	0.25050667	0.6824894	0.31751058	2.4628351	0.82366592	383.59204	1.1479627	0.26856738	2.8422122	2.1182292	1.4729335	326.95312
0	O=C(Nc1ccc(cc1)CCCCC)c1ccc(C)cc1	128.8	15	0.46666667	0.875	8	3.5900614	8.429306	1132	27	12	44	55.462444	1.2605101	23	9	0.2	12	45	1	9	0.2	32	0	12.855477	11.947229	7.6575189	6.9533944	0	281.39899	21	0	19	0	0	0	1	1	0	0	22	15.07914	13.372033	10.185872	8.7920246	0	0.46827638	5.4594316	100	1.6191911	1.3815902	-1.3815902	0.18552555	0.23316868	68.623497	34.123089	0	8.6190128	0	12.949531	0	87.378456	87.378456	0	0	0	13.566921	0.13689101	0.91478455	0.60254246	0.043813523	0.085215472	0.39745754	0.041401953	286.12253	188.46072	13.703812	26.653343	124.31512	12.949531	1.383	-1.381	1.383	-1.381	0.18510485	0.23316437	0.91478455	0.60254246	0.043813523	0.085215472	0.39745754	0.041401953	286.12253	188.46072	13.703812	26.653343	124.31512	12.949531	0.18510485	0.23316437	17.355371	9.2091837	5.9504132	13.012812	6.7974005	4.3392677	4.2120614	50.678238	26.761761	8.8927326	1	0	0	1	17	13.566921	0	0	5.6825762	255.14445	19.649082	0	4.97999	0	23.269535	0	0	33.418941	18.868406	0	141.14548	56.605217	69.408775	8.8803196	23.862217	0	0	9.5567245	20.767498	216.61909	5.2587838	66.652031	29.1	0.65091342	312.77585	432.314	5.256	3.5169311	-142.11678	-956.6593	-21.412991	-8.5296202	8.5296202	-0.30770999	50.337227	6.7439365	-1.3736283	43.70985	0.057058368	-1.14476	0.9215219	4.1452804	1.5023837	-5.2404203	45.083477	3.3353245	-142.43443	-947.85242	-13.45211	-8.7049904	8.7049904	-0.37103	0.47178239	7099.6646	5.0229359	3.3565485	-132.79082	-940.17834	-22.58305	-8.5086803	8.5086803	-0.40733001	600.77173	388.12094	212.65076	568.26166	32.510067	536.77124	293.67068	175.47018	243.10057	0.64603734	0.35396266	0.94588614	0.054113843	0.89346963	0.48882246	347.35638	0.90137815	0.011752921	5.548573	1.3173512	0.60152572	312.1875
0	ON=C(Cc1ccccc1)c1ccc2ccccc2c1	128.8	11	0.45454547	0.83333331	6	3.1977687	8.3401709	842	29	16	35	45.862896	1.3103684	15	4	0.10810811	17	37	1	5	0.13513513	19	0	11.029737	10.13531	6.6067815	6.1831746	0	261.32401	20	0	18	0	0	0	1	1	0	0	22	13.786246	12.07914	9.8645048	8.7491493	0	0.49991596	5.4594316	102	1.532884	1.1647012	-1.1647012	0.21174753	0.22812299	17.232086	57.884182	0	0	10.324173	0	0	21.089062	134.80394	10.885262	0	0	11.166143	0	0.91840714	0.67560607	0.042394783	0.081592835	0.3243939	0.039198048	241.89453	177.94441	11.166143	21.490316	85.440445	10.324173	1.166	-1.163	1.166	-1.163	0.21183534	0.22871883	0.91840714	0.67560607	0.042394783	0.081592835	0.3243939	0.039198048	241.89453	177.94441	11.166143	21.490316	85.440445	10.324173	0.21183534	0.22871883	14.917356	7.3198571	3.8144045	10.055938	4.8216658	2.4702575	2.4243186	43.583897	16.398106	8.2177811	2	0	0	1	17	10.885262	0	0	0	214.34459	6.6995511	16.965525	4.2607698	0	2.7567475	25.604103	0	6.37115	38.268269	0	216.86414	0	0	8.3259802	0	19.399862	25.604103	6.37115	5.1459289	230.58662	2.7567475	0	32.59	0.68487698	263.38486	381.56342	5.0139999	0.52622998	-131.65292	-882.0802	66.907784	-8.6868	8.6868	-0.30840999	66.476562	3.0399163	0.94850802	47.174084	0.016489554	-2.1804292	0.4299863	4.7203875	0.14008345	11.095699	46.225574	0.68342298	-131.84695	-874.93896	53.696789	-8.6156397	8.6156397	-0.43158999	0.1407434	2969.1343	3.3707402	0.74441522	-122.15205	-864.32361	70.41407	-8.8629398	8.8629398	-0.49434999	515.60223	290.51877	225.08345	465.29657	50.30563	338.74487	261.77206	65.435303	76.972816	0.56345522	0.43654478	0.90243328	0.097566746	0.6569888	0.50770158	299.45926	0.96335095	0.19231588	3.0132101	1.7912018	1.3214082	271.26562
0	Oc1cc(ccc1OC)CN1CCc2ccccc2C1	129	12	0.5	1	6	3.2967224	8.3142824	875	30	12	39	53.933197	1.3829025	19	5	0.12195122	12	41	0	5	0.12195122	29	0	11.672554	10.369879	6.910707	5.1260443	0	269.34399	20	0	17	0	0	0	1	2	0	0	22	13.949383	11.664926	9.7583513	6.8409014	0	0.49991596	5.4594316	104	1.4704738	1.4603198	-1.4603198	0.1488864	0.24464665	98.697723	42.653858	16.917038	0	10.324173	0	0	39.836739	61.274521	0	0	0	0	10.271297	0.92643827	0.39782986	0.036686432	0.073561721	0.60217011	0.036875293	259.37988	111.38255	10.271297	20.595469	168.59279	10.324173	1.4630001	-1.46	1.4630001	-1.46	0.14832535	0.24452055	0.92643827	0.39782986	0.036686432	0.073561721	0.60217011	0.036875293	259.37988	111.38255	10.271297	20.595469	168.59279	10.324173	0.14832535	0.24452055	14.917356	6.8400002	3.6213019	11.588001	5.2373018	2.7436059	3.0344927	45.293068	24.666933	8.0109091	2	0	0	1	15	0	0	0	0	229.65053	19.420795	13.566921	3.4918699	36.385113	3.1243138	0	18.439579	9.5567245	54.252274	0	123.50229	0	47.366013	7.9328799	0	39.50943	0	20.043581	0	179.24985	18.439579	35.383869	32.700001	0.69208056	279.97534	389.18011	3.332	2.4780962	-142.4568	-952.58813	-26.83498	-8.6455803	8.6455803	0.32811999	64.183784	11.550725	1.9104961	50.189377	0.034140501	-2.4394629	0.8304354	4.8565164	0.11935812	-3.2774088	48.278881	2.0924757	-142.81372	-946.69611	-31.56916	-8.5840197	8.5840197	0.11236	0.61379361	4371.5552	4.0286946	2.510793	-132.52182	-934.36737	-33.77853	-8.7492304	8.7492304	0.22034	526.664	381.2941	145.36989	482.51273	44.151245	557.83325	212.24004	235.92421	345.59323	0.72397983	0.27602017	0.91616809	0.083831906	1.0591825	0.40298945	307.65707	0.96441847	0.077681288	3.9233112	1.3163819	1.0934803	279.28125
0	OC(c1ccccc1)C(O)c1ccc(OC)cc1	129	11	0.45454547	0.83333331	6	3.150831	8.0208712	645	26	12	34	45.61549	1.341632	16	7	0.2	12	35	0	7	0.2	23	0	10.153528	8.850853	5.7715044	4.6427345	0	244.28999	18	0	15	0	0	0	0	3	0	0	19	12.957819	10.250712	8.7195454	6.4494896	0	0.52150291	5.2479277	88	1.8143951	1.6155353	-1.6155353	0.13020942	0.2378554	24.997658	68.173927	9.8098574	0	20.648346	0	0	28.926888	85.784325	0	0	0	0	18.038837	0.84910208	0.51778662	0.070359811	0.15089791	0.48221338	0.080538101	217.69266	132.75005	18.038837	38.687183	123.62978	20.648346	1.614	-1.614	1.614	-1.614	0.13011153	0.23791821	0.84910208	0.51778662	0.070359811	0.15089791	0.48221338	0.080538101	217.69266	132.75005	18.038837	38.687183	123.62978	20.648346	0.13011153	0.23791821	14.409972	6.9632001	3.75	10.856484	5.1511202	2.7367411	3.1068363	39.474689	19.407312	7.0977392	2	0	0	2	14	0	0	0	0	199.269	10.962276	27.133842	2.6531999	61.77034	0	0	0	6.37115	35.383869	0	158.78867	12.937299	5.2434282	6.9577599	0	61.77034	0	24.551876	0	158.78867	0	35.383869	49.689999	0.70842129	256.37982	344.83719	2.6760001	3.2885344	-134.50151	-853.07837	-85.122742	-8.8954802	8.8954802	0.18648	60.230053	9.2070999	0.98461992	39.865417	0.009918828	-2.5250211	0.44908577	4.3877912	0.60687685	6.3107381	38.880798	2.7281404	-134.86548	-843.37122	-78.678009	-8.8160496	8.8160496	0.01364	0.80460227	2449.8398	3.1667664	2.9048846	-125.931	-837.78326	-77.108841	-9.01719	9.01719	0.062279999	463.539	308.92563	154.61337	384.34311	79.195892	498.60596	249.54597	154.31226	249.05998	0.66645014	0.33354986	0.82914943	0.17085056	1.0756506	0.53834951	278.8175	0.97320634	0.1619589	2.7654843	1.8730829	1.1129447	251.01562
0	s1cccc1C(=O)c1[nH0]oc(c2ccc3ccccc3c2)c1[S+2]([O-])([O-])c1ccccc1	129	12	0.5	1	6	3.3821089	9.6603642	2467	53	26	46	75.441391	1.6400303	15	5	0.1	27	50	1	5	0.1	22	0	17.689951	13.160254	11.790063	7.4314094	0	445.51898	31	0	24	0	0	0	1	4	0	2	35	21.424074	15.802754	15.05368	10.674234	0	0.37643659	6.129283	172	1.3819962	2.5474343	-2.5474343	0.13237208	0.18301454	30.983734	59.715405	0	19.760618	8.458519	19.342672	4.1846013	20.856585	152.20201	14.230966	0	0	13.566921	37.918884	0.78104138	0.62634385	0.13505504	0.2189586	0.37365618	0.083903566	297.7493	238.77536	51.485802	83.471596	142.44554	31.985792	2.5469999	-2.5469999	2.5469999	-2.5469999	0.13231252	0.18296035	0.78104138	0.62634385	0.13505504	0.2189586	0.37365618	0.083903566	297.7493	238.77536	51.485802	83.471596	142.44554	31.985792	0.13231252	0.18296035	22.775511	9.7001152	4.5370369	17.068571	7.1947074	3.3397448	3.9613991	62.349895	28.028105	12.357611	4	0	0	0	22	56.468704	0	0	0	278.04352	36.03175	0	5.6201	0	73.455894	6.8792672	0	27.977365	12.835588	0	276.60092	0	31.277687	11.90903	81.768028	19.596598	3.1014678	4.115149	13.780325	262.82059	5.6876111	38.156956	77.239998	0.81383377	381.22092	547.43243	5.1869998	6.7571149	-223.34772	-1810.1991	68.964821	-9.2340298	9.2340298	-1.17239	63.860188	10.911289	-4.3148947	42.334751	0.037132666	-15.004957	-1.6692919	5.6859379	0.64604592	6.5603662	46.649647	9.5707598	-226.46677	-1788.2957	160.07593	-9.25914	9.25914	-1.53664	1.899958	7682.0459	4.1524587	7.9428043	-207.17079	-1765.1129	63.47242	-9.3659801	9.3659801	-1.26126	631.29956	341.3707	289.92886	534.12164	97.17791	869.47119	738.44879	51.441845	131.02238	0.54074281	0.45925719	0.84606689	0.15393311	1.377272	1.169728	418.02518	1.1416703	0.14079756	3.937613	1.654464	1.4775106	390.23438
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1	129	15	0.46666667	0.875	8	3.5933368	9.8249893	3086	57	23	49	85.427376	1.7434158	16	8	0.15384616	23	52	2	8	0.15384616	27	0	17.982464	13.005553	11.043719	6.8034182	0	464.45398	33	0	23	0	0	0	2	7	0	1	36	23.587212	15.38854	15.823735	9.7491493	0	0.3512581	6.1699252	176	1.5150908	2.9732609	-2.9732609	0.11342487	0.15680344	78.434349	80.732727	0	0	8.458519	26.042223	4.1846013	73.529427	54.162773	0	0	0	47.497971	40.422638	0.693793	0.52147746	0.2126433	0.306207	0.47852254	0.093563721	286.85928	215.61281	87.920609	126.60595	197.85243	38.685345	2.9749999	-2.971	2.9749999	-2.971	0.11327731	0.15684955	0.693793	0.52147746	0.2126433	0.306207	0.47852254	0.093563721	286.85928	215.61281	87.920609	126.60595	197.85243	38.685345	0.11327731	0.15684955	26.074074	11.372781	5.7131519	19.052362	8.2226553	4.0989289	4.747303	61.862686	30.013311	12.064807	4	0	0	0	19	56.468704	0	0	0	257.98318	87.624626	0	4.3221998	10.999887	80.541512	6.8792672	50.935009	29.804539	48.219456	0	237.99579	0	8.0001755	11.69137	88.853638	30.596485	54.036476	11.185751	11.391144	229.36139	5.6876111	42.263134	132.28999	0.83688188	413.46524	554.98157	4.289	6.0364709	-260.49377	-2016.7712	12.74474	-9.5306797	9.5306797	-1.61563	85.317467	19.571476	-7.1366596	54.986324	0.063055709	-16.915733	0.60270852	5.6968803	1.0242836	4.3970237	62.122982	6.2420549	-262.37442	-1987.2617	116.97195	-9.3980303	9.3980303	-1.6449	1.3282044	10375.539	4.726438	5.8878522	-239.77084	-1968.7057	-8.6818705	-9.5320501	9.5320501	-1.63059	696.24872	397.06412	299.1846	523.7569	172.49184	1181.2657	888.87744	97.879509	292.38828	0.57029063	0.42970937	0.75225544	0.24774456	1.6966146	1.2766665	437.6398	1.1914805	0.074499242	4.2369819	2.6245699	1.1564652	389.8125
0	N1=NC(C=C1C)c1c(C)cc(C)cc1C	129	8	0.5	1	4	2.6801527	7.5257931	347	21	6	30	38.497643	1.2832547	15	5	0.16129032	6	31	2	5	0.16129032	23	0	9.6264782	8.7320509	5.1292644	4.4820509	0	199.27699	15	0	13	0	0	0	2	0	0	0	16	10.999636	9.5854216	7.0753875	5.7588906	0	0.59002918	5	78	2.0232329	0.74553448	-0.74553448	0.21774438	0.22594911	51.184631	19.495708	0	6.6995511	0	0	0	96.079773	24.509808	0	18.842079	0	0	0	1	0.64310068	0	0	0.35689929	0	216.81155	139.43166	0	0	77.37989	0	0.74599999	-0.74599999	0.74599999	-0.74599999	0.21715818	0.22520107	1	0.64310068	0	0	0.35689929	0	216.81155	139.43166	0	0	77.37989	0	0.21715818	0.22520107	11.484375	4.47259	2.3971462	8.2204742	3.1170719	1.634246	1.7082539	35.081894	17.718105	6.1803403	2	0	0	0	12	18.842079	0	0	0	180.59299	6.6995511	0	3.8615501	0	0	0	3.9819686	12.7423	36.082764	0	52.929554	0	133.30406	6.1610999	0	33.326015	3.9819686	15.499047	0	52.929554	0	133.30406	24.719999	0.66178811	216.81155	301.11902	4.2659998	3.2904537	-98.949974	-607.44305	104.82858	-9.2600603	9.40767	-5.7680602	42.605412	16.341894	-0.65272295	21.568239	0.011862217	-0.85250592	-0.93318003	3.5321627	0.10908219	2.084435	22.220963	3.2939854	-99.169998	-605.24835	76.999641	-9.4714203	9.6876497	-5.9465199	0.57601875	1660.1515	2.8863254	3.5363362	-90.788895	-595.39215	85.189598	-9.3976898	9.4676704	-5.8805599	430.2865	254.54686	175.73964	430.2865	0	189.89197	131.10178	78.807228	58.790192	0.59157526	0.40842471	1	0	0.44131517	0.30468482	246.87607	0.8997339	0.066531032	2.9127855	1.6770709	0.75131255	221.48438
0	O=C(O)C(c1ccccc1)C(C)c1ccccc1	129	9	0.44444445	0.80000001	5	2.894336	8.0681667	590	26	12	34	42.973736	1.2639334	16	6	0.17142858	12	35	1	6	0.17142858	22	0	10.283665	9.4282036	6.0258074	5.5980763	0	240.30199	18	0	16	0	0	0	0	2	0	0	19	12.957819	10.957819	8.6983776	7.5436769	0	0.52150291	5.2479277	88	1.9921238	1.3347604	-1.3347604	0.20051688	0.24783307	21.326929	42.653858	0	0	10.324173	14.708499	0	4.4170794	141.29672	0	0	0	13.566921	7.7675405	0.81892204	0.65237498	0.083317652	0.18107796	0.34762502	0.097760305	209.69458	167.04826	21.334461	46.367134	89.013458	25.032671	1.3380001	-1.332	1.3380001	-1.332	0.20029895	0.2484985	0.81892204	0.65237498	0.083317652	0.18107796	0.34762502	0.097760305	209.69458	167.04826	21.334461	46.367134	89.013458	25.032671	0.20029895	0.2484985	14.409972	6.9632001	3.75	10.248212	4.8433371	2.5656312	2.75753	40.43269	18.449312	7.3250818	2	0	0	2	15	0	0	0	0	196.32756	14.708499	27.133842	3.6585	0	7.7454643	23.862217	25.385227	6.37115	0	8.8215923	176.43184	0	33.326015	7.1675801	23.862217	0	25.385227	15.192742	0	176.43184	7.7454643	33.326015	37.299999	0.68411124	256.06171	351.26157	3.7739999	4.376132	-126.16602	-838.78326	-45.883808	-9.44454	9.44454	-0.068680003	50.076477	5.9081721	-0.53854907	38.574356	0.1364736	-2.0507596	0.57245308	5.654346	0.74631482	-0.76932383	39.112904	4.2443237	-126.42536	-829.4953	-30.387341	-9.3380604	9.3380604	-0.27169999	0.66816831	2003.2616	2.8872883	4.283123	-118.3583	-824.37201	-46.057751	-9.57868	9.57868	-0.22141001	449.58929	262.30573	187.28355	376.84995	72.739326	350.96509	249.46169	75.022194	101.5034	0.58343416	0.41656587	0.83820939	0.16179062	0.78063488	0.55486572	273.81583	0.96217012	0.36002278	2.3051512	1.7298933	1.3831345	249.75
0	S1c2[nH0][nH0]c([nH0]2NC1CCC)c1cccc([N+](=O)[O-])c1	129	11	0.45454547	0.83333331	6	3.1804495	8.3380861	823	29	11	33	61.730099	1.870609	13	5	0.14285715	11	35	1	5	0.14285715	23	0	11.631061	7.3009648	7.2016659	3.6867223	0	291.33499	20	0	12	0	0	0	5	2	0	1	22	14.112519	8.1293917	9.6858721	4.5816817	0	0.49991596	5.4594316	106	1.6063656	1.5220782	-1.5220782	0.17857261	0.1697215	56.57605	30.476986	8.6190128	11.190562	13.166624	6.6995511	0	8.701313	71.719414	18.842079	0	3.8753545	33.931049	0	0.781376	0.51959914	0.14331573	0.21862401	0.48040086	0.075308286	206.12543	137.06921	37.806404	57.672577	126.72879	19.866175	1.522	-1.522	1.522	-1.522	0.17871222	0.16951379	0.781376	0.51959914	0.14331573	0.21862401	0.48040086	0.075308286	206.12543	137.06921	37.806404	57.672577	126.72879	19.866175	0.17871222	0.16951379	14.917356	6.405827	3.1224489	11.923939	5.0556293	2.441426	3.0141506	39.792309	20.387691	7.5486274	2	0	0	1	11	18.842079	0	0	9.4210396	158.93222	64.987785	0	2.4007001	0	60.076431	2.3471277	50.935009	0	0.69307917	0	76.086235	37.736813	68.302307	7.6027098	7.0856161	35.102585	51.628086	2.3471277	26.158472	108.30955	0	65.545555	88.559998	0.84345299	263.798	345.4075	3.191	9.9264383	-155.18509	-973.14307	140.48732	-8.8837795	8.8837795	-1.2901599	41.223782	14.284714	-0.74326211	27.309916	0.038519021	-5.8596253	-0.3311801	4.8680611	0.40537703	-4.9462481	28.053179	8.9308863	-157.06122	-968.85675	98.780403	-9.5432901	9.5432901	-1.3296	1.4917865	4159.4834	3.7785342	9.8353472	-138.81793	-942.47931	104.56885	-9.3218098	9.3218098	-1.46244	499.46744	271.73724	227.73019	400.20078	99.26664	413.58408	346.60535	44.007042	66.978714	0.54405397	0.45594603	0.80125505	0.19874497	0.82805014	0.69394988	290.71249	1.145227	0.10515817	3.5474951	1.4491673	1.1503853	254.39062
0	s1cc([nH0]c1C(C#N)=Cc1ccc(N(C)C)cc1)c1cccc2ccccc21	129	15	0.46666667	0.875	8	3.6790147	9.2987709	2230	44	21	47	65.561066	1.3949163	19	7	0.14	22	50	1	8	0.16	26	1	16.571939	14.005553	9.8670931	6.75876	0	381.50299	28	0	24	0	0	0	3	0	0	1	31	19.509861	16.518297	13.652199	9.7323132	0	0.39893496	5.9541965	148	1.2896852	1.5053446	-1.5053446	0.11946825	0.18615615	43.176022	64.358109	20.299505	19.760618	0	0	0	89.867706	124.5251	0	17.742489	0	5.6825762	0	0.98525584	0.61704826	0.014744155	0.014744155	0.38295177	0	379.72955	237.81787	5.6825762	5.6825762	147.59425	0	1.501	-1.5039999	1.501	-1.5039999	0.11992005	0.18617021	0.98525584	0.61704826	0.014744155	0.014744155	0.38295177	0	379.72955	237.81787	5.6825762	5.6825762	147.59425	0	0.11992005	0.18617021	21.240376	9.8712816	5.0237813	14.929017	6.8399529	3.4458475	3.6469204	61.109066	27.010933	11.721369	2	0	0	0	22	23.425066	0	0	0	326.38824	22.074715	0	6.0934839	3.1243138	16.78553	0	47.661102	4.115149	65.794373	0	224.16487	17.643185	34.034435	11.9309	0	47.844887	3.1243138	20.716896	17.030573	209.89104	17.643185	97.07206	39.919998	0.71131665	385.41214	536.33362	5.619	2.3850696	-179.7896	-1356.7407	169.85432	-8.1942396	8.1942396	-0.76489002	95.098083	12.40578	-0.22281846	60.281467	0.02556764	-2.2542517	0.44379798	7.3489532	0.63258094	14.592522	60.504284	2.6784573	-181.41417	-1352.3641	156.349	-8.4724398	8.4724398	-0.83850002	0.34460554	9624.3838	5.0227027	1.857031	-165.0199	-1327.2539	163.80186	-8.5323296	8.5323296	-1.19357	681.59534	390.81274	290.78256	674.98047	6.6148348	586.60992	437.33698	100.03018	149.27295	0.57337946	0.42662054	0.99029505	0.00970493	0.86064255	0.64163733	410.05225	0.99702692	0.065625422	5.3589168	1.5139984	1.3728182	382.64062
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1occc1)c1cccc(C)c1	129	11	0.45454547	0.83333331	6	3.2401719	8.887598	1268	40	11	36	60.00124	1.6667012	12	4	0.1025641	11	39	4	4	0.1025641	24	0	12.631821	9.6961527	7.34097	4.9760675	0	324.29199	24	0	17	0	0	0	2	5	0	0	27	16.84457	11.1459	11.575387	6.6185918	0	0.44886449	5.7548876	134	1.4971443	2.2129519	-2.2129519	0.12067	0.20769723	17.061544	55.062138	10.964937	13.363448	21.408051	12.949531	0	69.97583	24.509808	10.885262	0	5.9023595	40.700764	2.503756	0.70743728	0.5414812	0.17213124	0.29256269	0.4585188	0.12043146	201.82297	154.47778	49.106876	83.464462	130.80965	34.357582	2.2149999	-2.214	2.2149999	-2.214	0.12054176	0.20776874	0.70743728	0.5414812	0.17213124	0.29256269	0.4585188	0.12043146	201.82297	154.47778	49.106876	83.464462	130.80965	34.357582	0.12054176	0.20776874	17.415638	6.9575	3.0214031	12.093112	4.7476764	2.0359645	2.3922577	44.131516	21.804483	8.3705711	4	0	0	0	11	51.586025	0	0	0	159.1935	64.621315	0	1.71512	3.1243138	18.961926	65.411842	0	36.90741	28.907207	0	125.76553	0	36.082764	8.2508497	92.312759	19.399862	7.53511	15.103045	2.7567475	125.76553	18.961926	33.326015	89.18	0.82061177	285.28741	395.1832	1.118	4.2294245	-188.66321	-1254.954	24.28075	-9.2598495	9.2598495	-0.95824999	72.525002	35.278801	-4.8682919	24.711584	0.094174236	-5.7086787	-0.48603025	4.2873607	0.63212204	8.6391115	29.579876	4.348824	-189.20781	-1243.7845	-36.530819	-9.38165	9.38165	-0.85753	0.78103209	4586.0786	3.760561	4.0989151	-172.87128	-1226.115	-22.76577	-9.3057804	9.3057804	-0.96105999	532.71216	272.41183	260.30032	409.6673	123.04483	603.39221	576.30487	12.111515	27.087307	0.5113678	0.4886322	0.76902193	0.23097809	1.1326797	1.0818317	312.51401	1.159415	0.059622359	3.8349481	1.6762823	0.93640578	279.70312
0	O=C(N1c2ccccc2CC1c1ccccc1)C	129	8	0.5	1	4	2.7896676	8.0729942	557	28	12	33	43.861649	1.3291408	15	3	0.085714288	12	35	1	3	0.085714288	22	0	10.336071	9.4806099	6.1980472	5.2885108	0	237.302	18	0	16	0	0	0	1	1	0	0	20	12.53517	10.957819	8.7708569	7.1935067	0	0.53921634	5.321928	96	1.7571243	1.1371171	-1.1371171	0.19809888	0.26770705	46.774158	45.79982	0	0	12.949531	0	0	25.373297	98.03923	0	0	0	13.566921	0	0.89065516	0.56485683	0.055945382	0.10934486	0.43514317	0.053399477	215.98651	136.97945	13.566921	26.516451	105.52351	12.949531	1.137	-1.137	1.137	-1.137	0.19788918	0.26737028	0.89065516	0.56485683	0.055945382	0.10934486	0.43514317	0.053399477	215.98651	136.97945	13.566921	26.516451	105.52351	12.949531	0.19788918	0.26737028	13.005	5.5510206	2.5246549	9.249011	3.8610785	1.7272888	1.9839531	40.063896	19.336105	7.2922392	1	0	0	0	14	13.566921	0	0	0	198.61003	19.649082	0	3.4323699	3.1243138	5.2587838	23.862217	0	6.37115	18.868406	0	158.78867	3.9819686	36.082764	7.2600002	23.862217	0	3.1243138	10.353119	2.7567475	177.65706	5.2587838	33.326015	20.309999	0.68436801	242.50296	346.74619	3.2090001	2.5456657	-120.605	-800.26398	28.146681	-8.7000904	8.7000904	0.14906	60.764111	17.30739	-1.9551803	35.116245	0.030252758	-0.48843831	-0.16444094	4.323194	0.19356732	4.1514692	37.071426	2.3378396	-120.81538	-795.94666	20.788561	-8.7401104	8.7401104	-0.00017	0.49649143	2099.6538	2.9745629	2.4116437	-111.97829	-783.31787	8.8978901	-8.6596298	8.6596298	0.032389998	461.09509	289.73087	171.36421	428.83716	32.257923	329.42401	194.84111	118.36665	134.58289	0.62835383	0.37164614	0.9300406	0.069959372	0.71443832	0.42256168	266.21585	0.95176584	0.21137121	2.6431067	1.7599354	1.2151717	249.32812
0	O1COc2cc(N3N=N3)ccc12	129	6	0.5	1	3	2.4364812	6.8515987	187	15	6	17	31.470856	1.8512268	5	1	0.052631579	6	19	1	1	0.052631579	12	0	6.0972948	3.9391575	3.5472393	1.7380339	0	163.136	12	0	7	0	0	0	3	2	0	0	14	7.9662552	4.5604777	5.932653	2.4663265	0	0.71067685	4.8073549	68	1.6623799	0.84339243	-0.84339243	0.18974781	0.37355092	0	28.026482	16.917038	21.201273	0	0	0	63.083717	0	1.0995896	0	0	0	5.0075121	0.96299928	0.5112536	0.037000697	0.037000697	0.4887464	0	130.32809	69.190819	5.0075121	5.0075121	66.144791	0	0.84299999	-0.84299999	0.84299999	-0.84299999	0.18979834	0.37366548	0.96299928	0.5112536	0.037000697	0.037000697	0.4887464	0	130.32809	69.190819	5.0075121	5.0075121	66.144791	0	0.18979834	0.37366548	7.4081631	2.75	1.1479592	5.4185953	1.9477037	0.79256719	0.87948483	20.557964	9.9580355	3.9747667	2	0	0	0	4	26.319006	0	0	0	75.73394	29.723692	0	1.5175	24.879045	0	0	22.984112	0	33.080971	0	52.929554	0	13.243604	3.99	0	55.080746	2.8792696	10.486856	2.7567475	52.929554	22.984112	0	46.189999	0.87190944	135.33562	187.10201	-1.921	1.3681582	-96.392036	-437.79303	52.837551	-8.8376904	8.8376904	-0.41584	67.27758	42.127094	-0.41568005	20.474962	0.000015	-1.9239178	-3.9473414	7.3989711	0.010932649	1.2238818	20.890642	1.0806619	-96.62899	-438.85803	27.284969	-8.7430401	8.7430401	-0.53823	0.21969235	1019.7576	2.5001934	1.5659827	-85.720291	-422.80136	40.929451	-8.8866196	8.8866196	-0.45357001	322.61859	152.81245	169.80615	291.06406	31.554543	128.82089	143.14659	16.993706	14.325693	0.47366285	0.52633715	0.90219241	0.097807571	0.39929777	0.44370222	158.29437	1.1647371	0.017938485	2.2754216	1.3452332	0.30475774	140.0625
0	[S+2]([O-])([O-])(O)c1ccc(N=Nc2ccccc2)cc1.O.O.O	129	11	1	0	0	3.2865293	7.9876461	702	23	12	37	68.220451	1.8437959	16	4	0.11428571	12	35	1	5	0.14285715	22	0	11.579035	6.6961522	6.5393596	3.7320509	0	316.33398	21	0	12	0	0	0	2	6	0	1	19	13.010225	8.0960121	8.5546618	5.4494896	0	0.42354739	5.2479277	90	0	2.5644243	-2.5644243	0.11594073	0.16006185	24.509808	62.111748	11.512783	0	61.945034	4.1846013	0	49.019615	36.764713	18.842079	0	32.016521	10.208881	39.093975	0.57896942	0.53095543	0.23220192	0.42103058	0.46904454	0.18882865	202.76074	185.94579	81.319374	147.44902	164.26398	66.129639	2.563	-2.5650001	2.563	-2.5650001	0.11587983	0.15984406	0.57896942	0.53095543	0.23220192	0.42103058	0.46904454	0.18882865	202.76074	185.94579	81.319374	147.44902	164.26398	66.129639	0.11587983	0.15984406	23.268698	10.680473	7.7051129	18.783424	8.5229826	6.0944304	7.6233706	41.700687	19.539312	8.1113081	8	0	0	4	10	50.858601	0	0	0	146.46106	24.911886	89.898521	0.3089	142.24245	48.171688	8.583149	0	0	34.876747	0	158.78867	0	5.513495	7.7305999	48.171688	56.256767	1.5507339	119.31169	5.513495	158.78867	0	8.583149	79.089996	0.84213656	350.20975	375.63266	2.809	7.4917336	-185.89745	-928.50378	-193.26917	-9.5373297	9.5373297	-1.06656	34.960808	3.5790091	-5.6069593	25.228504	0.0199861	-4.8087873	-0.21568677	2.7889242	1.8595511	3.5600712	30.835464	8.3390884	-187.81367	-923.12878	-68.764053	-9.5685101	9.5685101	-1.53846	1.6557142	48841.285	12.425693	6.4209108	-170.85661	-898.48035	-187.73055	-9.4379797	9.4379797	-0.85404003	820.75092	474.2117	346.53925	380.15433	440.59659	1215.4045	888.87311	127.67247	326.53146	0.57777786	0.42222217	0.46317869	0.53682131	1.4808446	1.0829998	368.1236	1.1958991	0.002360197	13.75308	1.1214637	0.66815025	264.51562
0	OC1CCC2(C)C(CCC3C4=CCCC4(C)CCC32)C1	129.5	9	0.44444445	0.80000001	5	2.871006	8.3704844	699	40	0	50	54.275471	1.0855094	30	3	0.056603774	0	53	1	3	0.056603774	52	0	13.197926	12.750712	8.9146309	8.6564322	0	274.448	20	0	19	0	0	0	0	1	0	0	23	13.957819	12.957819	9.5284405	8.9510899	0	0.51481563	5.523562	120	1.6232014	1.1246464	-1.1246464	0.1865264	0.34835538	115.16542	13.4357	0	0	10.324173	0	0	78.311821	51.958797	0	0	0	0	7.7675405	0.93467832	0.49839845	0.028045362	0.065321662	0.50160152	0.037276298	258.87173	138.03816	7.7675405	18.091713	138.92529	10.324173	1.127	-1.126	1.127	-1.126	0.1863354	0.34813499	0.93467832	0.49839845	0.028045362	0.065321662	0.50160152	0.037276298	258.87173	138.03816	7.7675405	18.091713	138.92529	10.324173	0.1863354	0.34813499	13.648394	4.4967132	1.8888888	13.104808	4.3079767	1.8066547	2.8227603	54.245789	32.796211	8.1911392	1	0	0	1	19	0	0	0	0	234.19452	0	13.566921	4.7002001	25.385227	0	6.4686494	0	13.232388	3.185575	0	17.643185	169.81564	66.652031	8.2326803	0	25.385227	13.232388	9.6542244	0	187.45883	0	66.652031	20.23	0.64562839	276.96344	425.08664	4.0009999	2.0673685	-137.35045	-1140.9023	-63.017509	-8.8651896	8.8651896	0.93401003	339.64331	185.02122	-0.92638338	88.601257	0.35393026	-2.8472984	2.881645	42.955967	0.034836315	20.166315	89.460243	1.5599631	-137.78284	-1113.8778	-37.542629	-9.3614101	9.3614101	0.48974001	0.38492951	2902.6584	3.2521303	1.487761	-130.48749	-1103.8665	-70.356102	-9.2036505	9.2036505	0.90654999	494.94415	388.69476	106.24942	447.71161	47.232571	438.05899	119.63684	282.44534	318.42215	0.78533047	0.2146695	0.90456992	0.095430098	0.88506746	0.24171786	313.0986	0.92538178	0.20657551	2.909888	1.5090524	1.322561	296.57812
0	O=C1C=2CCCCC=2OC=2CCCCC=21	129.5	7	0.42857143	0.75	4	2.553652	7.5372267	326	25	0	31	39.474369	1.2733668	16	0	0	0	33	3	0	0	30	0	8.9733505	8.1568546	6.0265861	5.4142137	0	204.269	15	0	13	0	0	0	0	2	0	0	17	10.250712	8.5436058	7.3601732	5.9663267	0	0.61261392	5.0874629	82	1.7732869	0.84919208	-0.84919208	0.22322574	0.37336284	72.663254	16.917038	0	8.458519	0	0	0	69.610504	0	0	0	0	13.566921	2.503756	0.91252625	0.46636829	0.08747375	0.08747375	0.53363168	0	167.64932	85.681183	16.070677	16.070677	98.038811	0	0.852	-0.85000002	0.852	-0.85000002	0.2230047	0.37294117	0.91252625	0.46636829	0.08747375	0.08747375	0.53363168	0	167.64932	85.681183	16.070677	16.070677	98.038811	0	0.2230047	0.37294117	10.173011	4.1076388	1.7439446	8.205308	3.2579231	1.3642504	1.7821509	35.152687	20.365313	5.8434796	1	0	0	0	10	13.566921	0	0	0	130.88504	27.879314	0	3.2419	0	5.6876111	34.862103	0	0	16.858006	0	0	150.94725	0	5.7080002	34.862103	0	0	16.858006	0	150.94725	5.6876111	0	26.299999	0.70480371	183.72	289.82394	1.9170001	3.6227102	-109.54382	-673.72064	-77.259361	-9.1884098	9.1884098	0.00358	8.179307	5.1750445	-1.1130395	24.739929	0.002054522	-2.4256513	0.42443359	1.6005046	0.024330217	-23.762659	25.85297	3.4101651	-109.8879	-667.29065	-85.019417	-9.3377705	9.3377705	-0.16624001	0.19188932	1610.53	2.80791	3.5584931	-102.98088	-662.15594	-76.230911	-9.2398596	9.2398596	-0.10012	414.0993	327.60861	86.4907	383.13098	30.968307	279.12253	73.517097	241.1179	205.60542	0.79113537	0.20886464	0.92521524	0.074784741	0.67404735	0.17753495	226.10176	0.96452826	0.052477397	2.9995308	1.4762391	0.68713087	211.78125
0	O=[N+]([O-])c1ccc(cc1)C=NO	129.5	8	0.5	1	4	2.7351544	6.8169379	215	14	6	18	33.142502	1.8412502	6	3	0.16666667	6	18	2	4	0.22222222	10	0	6.0448885	3.8867514	3.1569965	2.1100423	0	166.136	12	0	7	0	0	0	2	3	0	0	12	8.9746914	4.6902347	5.736382	3.0412414	0	0.65002245	4.5849624	54	2.2343707	1.0236183	-1.0236183	0.26490504	0.25979573	24.509808	42.10088	0	0	10.324173	6.6995511	0	26.718348	0	10.885262	0	0	45.097191	0	0.62653178	0.49719357	0.27112234	0.37346822	0.50280643	0.10234588	104.21429	82.700798	45.097191	62.120914	83.634415	17.023724	1.026	-1.023	1.026	-1.023	0.26413256	0.26001954	0.62653178	0.49719357	0.27112234	0.37346822	0.50280643	0.10234588	104.21429	82.700798	45.097191	62.120914	83.634415	17.023724	0.26413256	0.26001954	10.083333	4.8888888	3.1141868	6.7430162	3.1344228	1.9308385	1.7612885	20.926758	7.8152418	4.1576867	2	0	0	1	7	10.885262	0	0	0	89.770058	40.6306	16.965525	1.4029	0	7.0856161	42.818459	50.935009	3.185575	19.399862	0	70.572739	0	2.7567475	4.3319201	7.0856161	19.399862	76.539108	3.185575	2.7567475	70.572739	0	17.214357	78.410004	0.85617173	166.33521	194.04518	2.0139999	5.0717859	-101.85957	-447.2775	28.73127	-10.04448	10.04448	-1.4247	30.019777	4.2773981	-1.240748	22.926514	0.0000475	-8.9351263	1.0602316	1.7539786	0.13281141	0.001606754	24.167261	5.174603	-102.13297	-445.57462	32.48922	-9.9940996	9.9940996	-1.55181	1.0711247	1417.4558	2.9209418	5.1617675	-92.031662	-431.90421	22.472799	-10.22742	10.22742	-1.50176	339.3718	181.6711	157.70068	193.08847	146.28331	186.39455	161.32779	23.970423	25.066755	0.53531587	0.46468413	0.56895852	0.43104148	0.54923409	0.47537187	173.52211	1.15485	0.00000519	2.6210558	1.3051918	0.00597207	143.85938
0	O=C1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)OC)C4(C)C(=O)CC32)C1	129.5	15	0.46666667	0.875	8	3.5075545	9.4181643	2137	59	0	67	82.910324	1.2374675	38	9	0.12857144	0	70	3	9	0.12857144	67	0	18.668163	17.03517	11.832301	10.607555	1	402.57498	29	0	25	0	0	0	0	4	0	0	32	20.974327	17.26722	13.712417	10.86501	0	0.38828552	6	164	1.5279394	1.8328576	-1.8328576	0.14289941	0.17378433	209.09142	12.796158	16.917038	0	0	14.708499	0	52.207878	56.243034	0	0	0	40.700764	2.503756	0.85706437	0.37430209	0.10663345	0.14293562	0.62569791	0.036302175	347.25552	151.65543	43.204517	57.913017	253.51312	14.708499	1.831	-1.834	1.831	-1.834	0.1430912	0.17393675	0.85706437	0.37430209	0.10663345	0.14293562	0.62569791	0.036302175	347.25552	151.65543	43.204517	57.913017	253.51312	14.708499	0.1430912	0.17393675	22.203125	8.1647997	3.5518858	20.153244	7.3843164	3.2038414	5.1316524	72.546135	46.331867	11.354619	3	0	0	0	22	40.700764	0	0	0	295.21997	34.129295	0	4.9826999	0	19.120686	82.58654	0	26.464777	35.383869	0	0	188.68405	99.978043	11.1028	82.58654	0	26.464777	0	0	188.68405	19.120686	135.36191	60.439999	0.69024014	405.16855	583.23907	3.987	1.148842	-217.18375	-2027.267	-209.55426	-10.32794	10.32794	0.77162999	112.4909	31.633902	-2.2972171	49.904217	0.31707802	-2.9006691	0.61020815	11.876092	0.14192542	18.149399	52.201435	1.2985815	-217.85304	-1994.2909	-137.23222	-10.64588	10.64588	0.56673998	0.21059804	7168.0532	4.2196574	1.0954365	-204.90073	-2005.6254	-202.65218	-10.51171	10.51171	0.68226999	636.2984	481.78223	154.51619	544.84351	91.454918	882.14325	283.38269	327.26605	598.76056	0.75716394	0.24283604	0.85627037	0.1437296	1.3863672	0.44536129	433.73071	0.9600119	0.16315806	3.6765978	1.7668182	1.4850818	419.34375
0	O=C1OC(OC(=O)C1=NNc1ccc(C)cc1)(C)C	129.5	11	0.45454547	0.83333331	6	3.214304	8.1709433	758	27	6	33	55.05632	1.6683733	14	5	0.14705883	6	34	3	6	0.17647059	25	0	10.889607	8.3094015	5.7433257	3.8213673	0	262.26498	19	0	13	0	0	0	2	4	0	0	20	14.043606	9.2151785	8.8718109	4.8770099	0	0.5023343	5.321928	98	1.7977722	1.7416364	-1.7416364	0.18483485	0.15907021	45.088024	17.061544	0	9.7275572	6.6995511	0	29.416998	80.752838	26.718348	0	13.296394	0	32.141354	0	0.73837787	0.58607668	0.12319291	0.26162216	0.41392332	0.13842924	192.64471	152.90894	32.141354	68.257904	107.99368	36.11655	1.742	-1.7410001	1.742	-1.7410001	0.184845	0.15910396	0.73837787	0.58607668	0.12319291	0.26162216	0.41392332	0.13842924	192.64471	152.90894	32.141354	68.257904	107.99368	36.11655	0.184845	0.15910396	15.39	6.1854935	4.2314048	11.532626	4.5545101	3.0731115	2.764498	37.6231	21.712898	6.8416929	3	0	0	1	9	36.554882	0	0	9.4210396	154.77641	47.823612	0	1.59902	0	36.135906	69.724205	0	3.185575	16.663008	0	70.572739	0	102.73479	6.8499699	69.724205	16.663008	0	3.185575	20.644976	70.572739	18.247675	99.978043	76.989998	0.78385043	260.90262	334.58551	2.9100001	5.3117819	-154.01108	-934.76312	-95.090179	-9.1235905	9.1235905	-1.00105	60.107319	17.927185	-1.4695508	32.181992	0.077476814	-1.4175887	-0.12124477	2.2080061	1.2075634	7.8339033	33.651543	4.6890507	-154.47083	-928.99915	-98.981537	-9.1515598	9.1515598	-1.06274	0.55933332	3439.9658	3.6216536	5.0789523	-141.12335	-913.86737	-107.96248	-9.1747999	9.1747999	-1.14618	491.47736	282.02679	209.45056	377.05624	114.4211	491.29068	364.65344	72.576233	126.63725	0.57383478	0.42616522	0.76718944	0.23281053	0.99962014	0.74195367	276.22382	1.0681533	0.059987508	3.9571004	1.2159276	0.96918678	245.53125
0	O=C(OC)c1ccc2cc(OC)ccc2c1	129.5	10	0.5	1	5	2.9617784	7.6768498	448	24	10	28	38.725784	1.3830637	12	5	0.1724138	11	29	1	5	0.1724138	17	0	9.1888466	7.9641018	4.9049368	3.4760678	0	216.23599	16	0	13	0	0	0	0	3	0	0	17	11.543606	9.1293917	7.7407136	4.932653	0	0.56510133	5.0874629	80	1.8901628	1.2035671	-1.2035671	0.24391963	0.28905192	52.203854	59.64315	0	0	0	14.708499	0	53.436695	24.509808	0	0	0	13.566921	5.0075121	0.85080034	0.43268099	0.08326488	0.14919968	0.56731904	0.065934792	189.7935	96.520935	18.574432	33.282932	126.5555	14.708499	1.2029999	-1.2029999	1.2029999	-1.2029999	0.24438903	0.28927681	0.85080034	0.43268099	0.08326488	0.14919968	0.56731904	0.065934792	189.7935	96.520935	18.574432	33.282932	126.5555	14.708499	0.24438903	0.28927681	12.456747	5.5576558	2.8311112	8.9469347	3.8948658	1.9476267	2.1779442	33.287518	17.908484	6.2019272	1	0	0	0	11	13.566921	0	0	0	172.79344	28.17453	0	2.635	10.999887	7.7454643	10.999887	0	27.047791	70.767738	0	111.00504	0	5.2434282	6.1839499	34.862103	10.999887	0	8.4290028	5.1459289	105.85911	7.7454643	70.767738	35.529999	0.72886169	223.07645	296.6763	3.099	3.862988	-120.9995	-668.99274	-79.921112	-8.7749596	8.7749596	-0.73163003	54.662888	9.8746519	-0.38019025	39.815315	0.005442447	-4.4635096	0.72966188	3.4366357	0.076415427	0.80117899	40.195507	3.7388568	-121.31658	-664.47003	-79.566116	-8.6691198	8.6691198	-0.78444999	0.46078715	2489.9241	3.3933532	3.5972357	-112.98443	-656.83105	-78.385498	-8.8604603	8.8604603	-0.80580997	441.61395	297.11832	144.49564	390.39429	51.219654	357.43332	173.82825	152.62268	183.60509	0.67280102	0.32719898	0.88401711	0.11598288	0.80937964	0.39362037	240.90926	0.98949689	0.009432094	3.5925941	1.4936049	0.34890902	218.53125
0	O=C(CCc1ccccc1)C(=NO)c1ccccc1	129.5	11	0.45454547	0.83333331	6	3.231287	8.1834202	776	25	12	34	48.370377	1.4226582	15	6	0.17142858	12	35	2	7	0.2	21	0	10.490392	9.1877165	6.1562047	5.5284739	0	253.30099	19	0	16	0	0	0	1	2	0	0	20	13.501789	10.794683	9.3088617	7.6161566	0	0.5023343	5.321928	90	1.7431914	1.3457152	-1.3457152	0.18327419	0.21574707	27.971397	42.653858	6.6995511	8.458519	10.324173	0	0	10.909853	122.54904	10.885262	0	0	24.733065	0	0.86780071	0.63758284	0.093267307	0.13219932	0.36241719	0.038932003	230.12749	169.07722	24.733065	35.057236	96.107498	10.324173	1.347	-1.347	1.347	-1.347	0.18337046	0.21529324	0.86780071	0.63758284	0.093267307	0.13219932	0.36241719	0.038932003	230.12749	169.07722	24.733065	35.057236	96.107498	10.324173	0.18337046	0.21529324	15.39	8.3232002	4.7950053	10.563126	5.5813975	3.1572137	3.1030002	40.865894	17.356106	7.6530943	3	0	0	1	14	24.452183	0	0	0	194.11902	15.158071	16.965525	3.0667701	0	8.4443588	49.46632	0	6.37115	38.268269	0	176.43184	18.868406	0	7.5377798	23.862217	19.399862	25.604103	6.37115	0	214.16866	8.4443588	0	49.66	0.70442909	265.18472	359.58337	3.398	2.4267321	-134.45032	-833.26843	14.33149	-9.3844004	9.3844004	-0.40259001	51.730236	5.2157645	2.0869203	41.892536	0.065411381	-3.5762146	0.97044003	3.3981974	1.75178	0.18788861	39.805614	2.3849943	-134.73506	-824.9035	42.353222	-9.3043499	9.3043499	-0.45734	0.4969393	3652.4746	3.7973022	2.2535536	-124.61958	-814.94989	18.33054	-9.5083599	9.5083599	-0.57653999	507.1864	278.0809	229.1055	433.26819	73.918182	374.57495	308.6051	48.975399	65.969864	0.54828143	0.45171854	0.85425836	0.14574166	0.73853511	0.6084649	290.24973	0.96997929	0.10647871	3.6669788	1.4624251	1.1965747	261.14062
0	O=C(O)CCc1ccc(O)cc1	129.5	8	0.5	1	4	2.7882257	6.8100977	223	12	6	22	31.604002	1.4365456	10	5	0.22727273	6	22	1	5	0.22727273	15	0	6.5262899	5.2236147	3.6798117	3.0284741	0	166.17599	12	0	9	0	0	0	0	3	0	0	12	8.9746914	5.9746914	5.6815405	3.9494898	0	0.65002245	4.5849624	54	2.1151397	1.1972991	-1.1972991	0.21707267	0.30053672	25.762857	25.520063	0	0	20.648346	14.708499	0	35.419662	24.509808	0	0	0	13.566921	15.535081	0.63307112	0.50680733	0.16566174	0.36692885	0.49319267	0.20126712	111.21239	89.031471	29.102001	64.458847	86.639763	35.356846	1.197	-1.198	1.197	-1.198	0.2172097	0.30050084	0.63307112	0.50680733	0.16566174	0.36692885	0.49319267	0.20126712	111.21239	89.031471	29.102001	64.458847	86.639763	35.356846	0.2172097	0.30050084	10.083333	4.8888888	4	7.4624853	3.5079942	2.8007374	2.1815295	24.913931	11.89007	4.5190234	3	0	0	3	7	0	0	0	0	97.059509	23.167019	40.700764	1.4093699	25.385227	7.7454643	23.862217	25.385227	3.185575	18.868406	0	70.572739	18.868406	5.2434282	4.4063601	23.862217	25.385227	25.385227	8.4290028	0	108.30955	7.7454643	0	57.529999	0.75404048	175.67123	220.38074	1.451	4.0855918	-97.651039	-455.22186	-121.12442	-9.2082796	9.2082796	0.14611	17.439871	1.6086806	-2.128268	17.484133	0.002813621	-6.2888384	0.091221541	1.730044	0.062895626	-3.4770205	19.6124	4.2091718	-97.976814	-453.27133	-119.82867	-9.0681696	9.0681696	-0.071010001	0.46732536	1558.3661	3.0623202	4.111351	-91.155281	-446.28876	-120.65983	-9.2607803	9.2607803	0.074819997	361.30682	212.71158	148.59525	210.27983	151.02699	254.61577	178.01711	64.116341	76.598663	0.58872837	0.41127163	0.58199793	0.41800207	0.70470786	0.49270341	189.28906	1.0393105	0.095855355	2.67677	1.1314214	0.82874185	159.89062
0	O=C(O)CC(O)(CC(=O)O)C(=O)O.NN(CCC(C)CCCC(=C)C)c1ccccc1	129.5	12	0.75	3	3	3.2380075	8.5834284	1000	36	6	65	98.721191	1.5187875	34	20	0.3125	6	64	4	21	0.328125	54	0	18.159119	14.120955	9.9806843	7.6758509	1	438.521	31	0	22	0	0	0	2	7	0	0	30	24.026733	15.449383	14.368605	9.0855703	0	0.33703592	5.9068904	138	0.0000000287	3.4023488	-3.4023488	0.085988075	0.1109678	109.46498	47.26033	17.238026	0	41.296692	44.125496	0	69.361427	88.723511	0	0	0	51.090347	31.070162	0.66458708	0.48084578	0.16444238	0.33541295	0.51915419	0.17097056	332.04828	240.24544	82.160507	167.58269	259.38553	85.422188	3.4000001	-3.401	3.4000001	-3.401	0.08617647	0.11114378	0.66458708	0.48084578	0.16444238	0.33541295	0.51915419	0.17097056	332.04828	240.24544	82.160507	167.58269	259.38553	85.422188	0.08617647	0.11114378	31	16.58777	15.463511	25.423096	13.508715	12.528736	11.078495	69.204964	40.043037	11.762522	8	0	0	8	18	0	0	0	0	286.83539	50.82505	116.4494	2.8908	61.161682	23.236393	71.586647	94.595261	4.4107962	3.185575	0	88.215919	113.21043	101.50957	11.75126	71.586647	25.385227	83.568268	3.185575	35.531414	201.42636	41.675972	98.752823	161.39	0.73439503	499.63098	597.11865	1.78	4.764823	-257.70685	-2176.2871	-281.65387	-8.85954	8.85954	0.26370999	66.18425	18.389566	-16.252048	50.963417	0.11380991	-5.0712838	1.5059272	7.821547	18.365774	-12.610014	67.215462	4.5893478	-258.61737	-2100.5994	-233.14854	-8.8066101	8.8066101	0.10596	0.35530907	10592.272	4.9147267	4.074367	-239.03647	-2149.6987	-286.58524	-8.8438702	8.8438702	0.032219999	717.86761	445.57071	272.29691	515.1037	202.76393	1514.9404	926.08173	173.27383	588.8587	0.62068647	0.37931353	0.71754688	0.28245309	2.1103339	1.2900453	491.52551	1.0200757	0.074485958	4.6458158	1.7502358	1.2679415	429.89062
0	O=C1N2C=CC=CC2=Cc2cc(OC)ccc12	129.5	9	0.44444445	0.80000001	5	2.8192563	7.8853421	480	29	6	28	41.249222	1.4731865	11	2	0.06666667	6	30	4	2	0.06666667	20	0	9.3825121	8.1188021	5.3759685	3.8540592	0	225.24699	17	0	14	0	0	0	1	2	0	0	19	11.828063	9.5436058	8.2920246	5.5244045	0	0.56150466	5.2479277	92	1.7291898	1.1785371	-1.1785371	0.2235436	0.29519084	43.952114	62.077316	0	0	0	12.949531	0	75.737961	12.254904	0	0	0	13.566921	2.503756	0.86988932	0.46656373	0.072052084	0.13011067	0.53343624	0.058058579	194.02229	104.06355	16.070677	29.020208	118.97896	12.949531	1.177	-1.179	1.177	-1.179	0.22344945	0.29516539	0.86988932	0.46656373	0.072052084	0.13011067	0.53343624	0.058058579	194.02229	104.06355	16.070677	29.020208	118.97896	12.949531	0.22344945	0.29516539	12.055402	4.9382715	2.1717451	8.0929604	3.2236571	1.3861732	1.5346428	34.678722	16.879276	6.4989014	1	0	0	0	11	13.566921	0	0	0	171.03447	30.611359	0	2.5754001	10.999887	8.3830976	0	0	30.233366	38.140617	0	123.07346	17.643185	5.2434282	6.5420499	23.862217	14.124202	0	14.371325	0	123.07346	22.901968	35.383869	29.540001	0.73001969	223.04251	308.54919	2.49	1.3266333	-120.98546	-711.10028	1.24458	-7.9491801	7.9491801	-0.62427002	58.226677	8.9674606	-0.87052065	44.144947	0.00017407	-4.401824	1.4453858	3.5750916	0.04471799	0.093616471	45.015469	1.2638026	-121.21705	-707.09369	-9.0948801	-7.9555602	7.9555602	-0.67079997	0.18302435	2292.4431	3.1902139	1.4849768	-111.72968	-695.24139	-13.07763	-8.00313	8.00313	-0.78557998	430.29486	272.07709	158.21776	382.62372	47.671139	320.23474	186.53874	113.85933	133.696	0.63230383	0.36769614	0.88921285	0.11078715	0.74422163	0.43351376	238.34132	0.98509002	0.004950457	3.4342949	1.4962155	0.2416352	228.65625
0	O=C1N2c3ccccc3CCC2Cc2ccccc12	129.5	9	0.44444445	0.80000001	5	2.8329768	8.2253466	620	35	12	34	44.883511	1.3201032	15	0	0	12	37	1	0	0	24	0	10.672935	9.8174725	6.8378406	5.9283037	0	249.31299	19	0	17	0	0	0	1	1	0	0	22	12.819627	11.242276	9.3433371	7.7659864	0	0.53475124	5.4594316	108	1.5822582	1.130819	-1.130819	0.22940536	0.26933229	37.646366	38.388474	0	0	0	12.949531	0	55.030827	73.529427	0	0	0	13.566921	0	0.88526559	0.61497217	0.058702912	0.11473443	0.38502783	0.056031521	204.59509	142.12717	13.566921	26.516451	88.984375	12.949531	1.13	-1.132	1.13	-1.132	0.22920354	0.26943463	0.88526559	0.61497217	0.058702912	0.11473443	0.38502783	0.056031521	204.59509	142.12717	13.566921	26.516451	88.984375	12.949531	0.22920354	0.26943463	12.719008	5.0800781	2.0860119	9.2251301	3.6128948	1.4608533	1.7541803	41.823895	19.336105	7.5466895	1	0	0	0	15	13.566921	0	0	0	187.21861	19.649082	0	3.2042401	3.1243138	5.2587838	3.9819686	0	33.418941	37.736813	0	141.14548	18.868406	2.7567475	7.5506501	23.862217	0	3.1243138	13.538693	2.7567475	197.75069	5.2587838	0	20.309999	0.69780988	231.11154	357.27927	3.431	3.9824955	-126.1825	-858.7887	19.052771	-8.5304098	8.5304098	-0.33495	61.936367	4.3051786	-0.027605979	51.144455	0.1786491	-1.613207	1.7457759	5.7614698	0.11006059	-1.1991591	51.172058	3.2790322	-126.37276	-854.47681	15.12273	-8.6203003	8.6203003	-0.52225	0.57545787	2515.1179	3.1761918	3.8423193	-117.12577	-841.32257	7.4297199	-8.5342302	8.5342302	-0.46211001	456.90604	278.37793	178.52809	428.62753	28.278505	314.56708	202.0938	99.849854	112.47328	0.60926741	0.39073262	0.93810868	0.061891295	0.68847215	0.44230932	263.04105	1.0033346	0.040669862	3.099062	1.7578558	0.62498069	248.48438
0	O=C(Cc1ccccc1)CC(N1CCCCC1)c1occc1	129.5	11	0.45454547	0.83333331	6	3.2507505	8.6349506	1099	28	11	45	60.38084	1.3417965	23	6	0.12765957	11	47	1	6	0.12765957	35	0	12.90961	11.6459	8.1582136	6.6236091	0	297.39798	22	0	19	0	0	0	1	2	0	0	24	15.200459	12.916003	10.8265	8.1910715	0	0.46637034	5.5849624	110	1.5343878	1.5715135	-1.5715135	0.08878988	0.29666153	77.118034	55.773933	21.182425	0	0	0	0	70.505623	69.97583	0	0	0	13.566921	2.503756	0.94826365	0.50398833	0.051736332	0.051736332	0.4960117	0	294.55585	156.55214	16.070677	16.070677	154.07439	0	1.575	-1.569	1.575	-1.569	0.088888891	0.29700446	0.94826365	0.41904819	0.051736332	0.051736332	0.58095181	0	294.55585	130.16748	16.070677	16.070677	180.45903	0	0.088888891	0.29700446	16.84375	8.7408953	4.9967127	12.987692	6.650116	3.7646916	3.9258935	51.48024	29.997761	8.965888	2	0	0	0	17	13.566921	0	0	0	261.26752	19.420795	0	4.1039701	0	8.8119249	23.862217	36.879158	8.6343956	28.375751	0	143.40872	79.455589	0	8.6753998	33.369564	3.1243138	0	12.616364	0	237.75075	42.566769	0	33.450001	0.68117309	310.62653	436.5968	3.2839999	2.8452721	-155.91573	-1175.3864	-10.5914	-9.0934296	9.0934296	0.30643001	39.230293	7.8928413	-0.53812468	34.182796	0.031757392	-3.4213288	0.69282484	4.8673682	0.26147056	-8.437294	34.720921	2.4974277	-156.32516	-1163.1005	-10.76367	-9.0959196	9.0959196	0.076059997	0.46237335	3826.3679	3.586942	2.8907294	-145.45564	-1156.536	-25.716761	-9.1869898	9.1869898	0.16941001	545.68329	377.35953	160.91322	515.53082	30.152449	594.34125	252.47285	216.44629	341.86841	0.69153577	0.29488391	0.94474369	0.055256318	1.0891689	0.46267286	346.55878	0.95005846	0.1137058	3.0328078	2.1536627	1.0226717	313.03125
0	OCCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC21C	130	13	0.46153846	0.85714287	7	3.3072886	8.9920301	1398	50	0	67	69.911545	1.0434558	42	8	0.11428571	0	70	0	8	0.11428571	70	0	17.103703	16.65649	11.613123	11.296896	0	346.599	25	0	24	0	0	0	0	1	0	0	28	17.65649	16.65649	12.004003	11.296896	0	0.43513325	5.8073549	142	1.5314236	1.407433	-1.407433	0.14877811	0.28065732	181.30135	8.5307722	0	0	10.324173	0	0	87.01313	73.64566	0	0	0	0	7.7675405	0.95091546	0.45695677	0.021074081	0.049084552	0.5430432	0.028010471	350.49091	168.42633	7.7675405	18.091713	200.1563	10.324173	1.415	-1.405	1.415	-1.405	0.14770319	0.28113878	0.95091546	0.45695677	0.021074081	0.049084552	0.5430432	0.028010471	350.49091	168.42633	7.7675405	18.091713	200.1563	10.324173	0.14770319	0.28113878	18.367348	6.8664141	2.8359375	18.367348	6.8664141	2.8359375	5.0447125	71.047302	45.914696	10.519577	1	0	0	1	24	0	0	0	0	313.237	0	13.566921	6.4439998	25.385227	0	0	20.926258	26.464777	0	0	0	226.42087	99.978043	10.53178	0	25.385227	26.464777	0	0	226.42087	20.926258	99.978043	20.23	0.62660921	368.58261	553.13422	7.099	1.6533654	-172.39471	-1678.4291	-125.62534	-10.22801	10.22801	3.3123701	101.29349	19.19747	0.040407926	52.442558	0	-1.3020201	0.41430548	12.849488	0.031241622	16.389664	52.402149	1.466561	-172.93207	-1646.5012	-61.07391	-11.09039	11.09039	2.82073	0.34269899	4818.5908	3.728605	1.483876	-164.27567	-1659.2732	-116.07805	-10.46255	10.46255	3.0362101	601.95905	480.57941	121.37963	551.56329	50.395744	680.0199	170.53838	359.1998	509.48151	0.79835898	0.20164101	0.91628045	0.083719559	1.129678	0.28330562	412.15881	0.87215286	0.23105997	3.0562587	2.1283879	1.4691037	397.40625
0	C=1C=Cc2ccc3C=CC=Cc4ccc(C=1)c2Cc43	130	8	0.5	1	4	2.6653922	8.248702	582	44	10	33	32.451416	0.9833762	14	0	0	10	36	4	0	0	22	0	10.63531	10.63531	6.6831746	6.6831746	0	242.321	19	0	19	0	0	0	0	0	0	0	22	12.656489	12.656489	9.4158163	9.4158163	0	0.53475124	5.4594316	106	1.6587268	0.81842452	-0.81842452	0.076207817	0.07474824	8.5307722	51.184631	0	0	0	0	0	21.952551	147.05885	0	0	0	0	0	1	0.7389226	0	0	0.26107743	0	228.72681	169.0114	0	0	59.715405	0	0.81599998	-0.81800002	0.81599998	-0.81800002	0.075980395	0.074572124	1	0.70088017	0	0	0.2991198	0	228.72681	160.31009	0	0	68.416718	0	0.075980395	0.074572124	12.719008	5.4131112	2.3801653	8.4413738	3.5021627	1.5093426	1.5559508	42.775101	15.304898	7.8361478	0	0	0	0	19	0	0	0	0	218.76167	0	0	4.7951698	0	0	0	0	19.113449	18.868406	0	141.14548	70.572739	0	8.3011999	0	0	0	19.113449	0	160.01389	70.572739	0	0	0.65607274	228.72681	369.3508	7.3881001	0.31194392	-113.66396	-797.37982	145.6946	-7.4411898	7.4411898	-0.62071002	124.21652	31.72506	0.38491026	50.490627	0.35290956	-2.046514	-5.7459741	13.134788	0.012457021	34.259117	50.105717	0.1448482	-113.72674	-792.16156	138.81628	-7.7655301	7.7655301	-0.62400001	0.042710237	2185.3645	3.0030766	0.31985152	-106.77511	-783.37531	150.44414	-7.6591301	7.6591301	-0.65798998	444.01636	232.63402	204.16557	444.01636	0	189.82935	167.00743	28.468443	22.821918	0.52393121	0.45981544	1	0	0.42752784	0.37612903	255.2579	0.97025424	0.064737938	2.8186131	1.9167749	0.71715808	249.75
0	S(Cc1ccccc1)c1[nH0][nH0]c([nH0]1c1ccccc1)CC[nH0]1c2ccccc2[nH0]c1C	130	15	0.46666667	0.875	8	3.6554129	9.627614	2825	47	26	54	79.015953	1.4632584	23	8	0.13793103	27	58	0	8	0.13793103	31	0	18.165037	14.704225	11.362911	7.3558245	0	425.56	31	0	25	0	0	0	5	0	0	1	35	21.045395	17.062267	15.292827	10.17667	0	0.37643659	6.129283	166	1.1932389	1.9601108	-1.9601108	0.10021751	0.16698787	70.959488	79.814056	22.381124	13.166624	0	0	0	69.97583	142.30966	18.842079	0	5.6825762	0	0	0.98657018	0.55966097	0.013429813	0.013429813	0.44033906	0	417.44885	236.81015	5.6825762	5.6825762	186.32129	0	1.9630001	-1.961	1.9630001	-1.961	0.099847175	0.16675165	0.98657018	0.55966097	0.013429813	0.013429813	0.44033906	0	417.44885	236.81015	5.6825762	5.6825762	186.32129	0	0.099847175	0.16675165	22.775511	10.950521	5.3994489	16.516933	7.8498721	3.8378081	4.1824455	67.736237	34.023762	12.775333	3	0	0	0	20	24.524654	0	0	0	326.58908	55.646404	0	5.7651901	0	53.909729	0	0	7.8414154	19.561485	0	254.04961	0	101.2187	12.5947	0	53.909729	0.69307917	7.8414154	7.0450215	301.54614	0	65.545555	48.529999	0.72403437	423.13144	587.76215	6.382	5.4550872	-205.64502	-1758.1542	198.05864	-8.6258297	8.6258297	-0.65281999	76.746033	7.907198	-2.0656979	49.905632	0.25316447	-2.1810081	0.66819835	5.0205979	1.4895225	12.991243	51.971329	5.3208637	-207.46814	-1745.7114	126.04101	-8.7951202	8.7951202	-0.60951	0.20462379	8397.3184	4.4421163	5.5487294	-186.95145	-1719.4436	146.36533	-8.7959003	8.7959003	-0.93804997	691.90973	398.24557	293.66412	674.94324	16.966499	781.75604	575.87537	104.58144	205.88069	0.57557446	0.42442551	0.97547877	0.024521261	1.1298527	0.83229846	453.62057	1.0293212	0.16094172	3.8876004	2.207478	1.5596098	413.4375
0	O1CC#CCOCc2ccccc2COCC#CCOCc2ccccc2C1	130	14	0.2857143	0.40000001	10	3.6000929	9.3379555	2260	38	12	52	68.344666	1.3143204	24	0	0	12	54	0	0	0	40	2	15.908649	14.275657	9.2925291	6.9831276	0	376.452	28	0	24	0	0	0	0	4	0	0	30	19.279964	16.451536	13.932653	9.9326534	0	0.38983503	5.9068904	132	1.4130198	2.273649	-2.273649	0.047842488	0.15954119	0	162.17444	59.805172	0	0	0	0	8.8341589	161.27321	0	0	0	0	10.015024	0.97509331	0.447952	0.024906676	0.024906676	0.55204803	0	392.08698	180.12239	10.015024	10.015024	221.97961	0	2.276	-2.276	2.276	-2.276	0.047891036	0.15949033	0.97509331	0.447952	0.024906676	0.024906676	0.55204803	0	392.08698	180.12239	10.015024	10.015024	221.97961	0	0.047891036	0.15949033	22.68	14.083333	8.7293386	17.130699	10.518988	6.4682131	6.4356284	61.451031	33.900967	11.102749	4	0	0	0	24	10.015024	0	0	0	375.00388	0	0	4.539216	0	0	43.99955	151.82733	12.7423	0	0	141.14548	0	83.705032	10.788	43.99955	0	0	80.864594	0	224.85051	83.705032	0	36.919998	0.69438583	402.10199	542.1366	5.0180001	0.070844904	-202.96938	-1612.0465	-16.184071	-9.5234804	9.5234804	0.28285	74.21846	7.2649126	3.0575466	49.177643	0.024100389	-5.2562575	0.49263626	5.2480617	0.22804381	12.011105	46.120098	0.071309187	-203.45988	-1595.7408	-6.1153102	-9.4018497	9.4018497	0.10616	0.020769708	6714.3511	4.2232542	0.08941476	-190.06023	-1589.1202	32.856319	-9.5801897	9.5801897	0.15245999	629.17743	412.72299	216.45444	611.80585	17.371571	939.35748	492.6503	196.26854	446.70721	0.65597236	0.34402767	0.97239006	0.02760997	1.492993	0.78300697	427.75388	0.96260047	0.060966332	3.8077621	2.2369587	0.94018829	391.07812
0	BrC(c1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(Br)C(C(=O)OCC)C(=O)OCC)C(C(=O)OCC)C(=O)OCC	130	14	0.5	1	7	3.574053	10.269233	4323	65	6	64	116.66152	1.8228363	26	22	0.34375	6	64	6	22	0.34375	52	0	24.013857	14.292529	13.114836	6.881845	1	670.26001	38	2	22	0	0	0	2	12	0	0	38	29.153971	15.170844	17.867916	7.7947536	0	0.29747224	6.2479277	180	3.5030494	3.7160616	-3.7160616	0.075839944	0.084726311	64.132484	131.30078	0	0	0	72.233101	0	87.245613	87.249695	0	0	0	122.12978	10.015024	0.64413095	0.53393114	0.23009458	0.35586905	0.46606886	0.12577449	369.92856	306.64011	132.14481	204.3779	267.66635	72.233101	3.707	-3.714	3.707	-3.714	0.076072298	0.084814213	0.64413095	0.53393114	0.23009458	0.35586905	0.46606886	0.12577449	369.92856	306.64011	132.14481	204.3779	267.66635	72.233101	0.076072298	0.084814213	36.026318	17.733728	9.8096886	32.931065	16.169445	8.9287033	14.012553	73.980621	45.011383	13.785006	4	0	0	0	20	54.267685	0	0	0	346.12903	150.11021	0	4.0507998	0	45.153088	139.44841	185.57504	15.192742	0	0	35.286369	8.5606508	230.72574	13.68208	153.61964	0	110.6916	14.931801	5.513495	35.286369	114.68689	225.21225	196.84	0.99611098	574.30646	672.87683	4.2820001	6.7562823	-352.75241	-3113.8467	-297.68457	-11.1131	11.1131	-2.1638	77.79232	21.854561	-19.454342	40.18594	0.1491358	10.105613	2.6752138	7.266573	4.8126621	5.6608958	59.640282	6.7535663	-353.36197	-3056.7239	-239.01228	-11.30961	11.30961	-2.3613999	1.1834069	12456.721	4.3110218	6.7179813	-327.73297	-3062.9602	-310.39392	-11.27767	11.27767	-2.3957801	815.24225	420.36304	394.87918	598.42719	216.81506	1558.2859	1466.5813	25.483879	91.704582	0.51562965	0.48437035	0.73404831	0.26595172	1.9114391	1.7989515	572.21252	1.3152024	0.24006064	3.7752438	2.4746854	1.8497179	509.625
0	O=C(OCC)c1[nH0][nH0](C[nH0]2[nH0]c(cc2C)C(=O)OCC)c(C)c1	130	14	0.5	1	7	3.4786258	8.7338276	1310	32	10	43	72.28746	1.6811038	20	12	0.27272728	10	44	2	12	0.27272728	32	0	13.697868	10.276021	7.3896437	4.0689139	0	320.349	23	0	15	0	0	0	4	4	0	0	24	16.982763	10.999636	10.955928	4.8685741	0	0.43892586	5.5849624	114	1.8497567	2.0993752	-2.0993752	0.14958127	0.14791073	64.583733	64.025673	17.683336	13.399102	0	0	29.416998	99.500519	0	0	18.842079	0	27.133842	5.0075121	0.81872892	0.44313058	0.094646752	0.18127108	0.55686945	0.086624332	278.03445	150.48395	32.141354	61.558353	189.10884	29.416998	2.096	-2.0999999	2.096	-2.0999999	0.14980917	0.14809524	0.81872892	0.44313058	0.094646752	0.18127108	0.55686945	0.086624332	278.03445	150.48395	32.141354	61.558353	189.10884	29.416998	0.14980917	0.14809524	19.326389	8.909091	4.9886622	14.454548	6.5683641	3.6380734	4.1279449	47.343861	31.57214	8.4989243	4	0	0	0	9	45.975922	0	0	0	218.15825	61.222717	0	1.82204	0	52.370083	21.999775	41.852516	58.751423	0	0	35.286369	0	151.3148	8.1443996	69.724205	36.879158	0	11.02699	0	53.297119	57.343445	133.30406	88.239998	0.76729548	339.5928	417.50409	1.05506	3.519814	-186.55055	-1270.9431	-11.88792	-9.8809299	9.8809299	-0.36328	23.459942	6.6633	2.0767674	19.416323	0.010960439	2.3494005	0.61059701	1.8002124	0.58132064	-5.0414505	17.339556	3.5081513	-187.23927	-1266.8994	-96.95182	-9.9825602	9.9825602	-0.27579999	0.061451305	5362.1416	4.0912633	3.7377012	-169.45021	-1242.4509	-83.29689	-10.0229	10.0229	-0.56879002	605.52582	414.69449	190.8313	525.77887	79.746933	869.19971	400.74573	223.8632	468.45395	0.68485028	0.31514975	0.86830133	0.13169865	1.4354461	0.66181445	365.5228	1.0401996	0.083496228	4.1032887	1.8938879	1.1856745	307.96875
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)c1occ[nH0]1	130	7	0.42857143	0.75	4	2.7457671	7.9044542	499	23	11	22	41.604004	1.891091	5	3	0.13043478	11	23	2	3	0.13043478	10	0	8.2696333	4.8867512	4.4145265	2.3153841	0	235.155	17	0	9	0	0	0	3	5	0	0	18	12.413849	5.8449349	8.075387	3.2828231	0	0.54234898	5.1699252	86	2.0164032	1.6943138	-1.6943138	0.16426137	0.26178604	26.718348	54.118431	22.770269	0	12.949531	13.399102	0	0	0	0	0	5.6825762	67.862099	2.503756	0.50293678	0.36915976	0.36915976	0.49706319	0.63084024	0.12790343	103.60705	76.048431	76.048431	102.39706	129.95569	26.348633	1.691	-1.693	1.691	-1.693	0.16439976	0.26225635	0.50293678	0.36915976	0.36915976	0.49706319	0.63084024	0.12790343	103.60705	76.048431	76.048431	102.39706	129.95569	26.348633	0.16439976	0.26225635	13.432098	5.7600002	3.2632675	8.7176094	3.6258674	2.004334	1.8593469	26.483965	11.214035	5.3729153	1	0	0	0	8	5.6825762	0	0	0	100.04807	96.714485	0	2.158	0	30.956762	0	101.87002	0	9.5073462	0	98.255905	0	5.513495	5.5247798	23.678579	16.78553	101.87002	0	13.719064	90.050339	0	0	117.67	0.93957865	206.0041	250.27707	1.6799999	5.692584	-148.96957	-763.08545	53.514519	-10.08473	10.08473	-1.97651	29.271727	6.5976338	-12.321464	18.390505	0.0000754	-10.731565	1.5353684	2.746114	0.44023255	0.002031362	30.711967	5.9097967	-149.36098	-758.8252	53.6744	-10.00975	10.00975	-2.08266	1.4135267	2334.656	3.150898	5.7123289	-134.04074	-739.24371	12.25586	-10.17715	10.17715	-2.0139899	399.3999	224.14742	175.25249	194.75175	204.64816	379.03329	296.70245	48.894936	82.330833	0.56121051	0.43878949	0.48761091	0.51238906	0.94900697	0.74287063	215.1507	1.2582493	0.00000477	2.7000649	1.7997187	0.005896344	186.89062
0	[S+2]([O-])([O-])(OC1CCC2(C)C(CCC3C4CCCC4(C)CCC32)C1)c1ccc(C)cc1	130	15	0.46666667	0.875	8	3.6422179	9.4959373	2489	58	6	68	87.559906	1.2876457	38	6	0.083333336	6	72	0	6	0.083333336	66	0	19.716709	17.26722	13.620532	11.272457	0	430.65298	30	0	26	0	0	0	0	3	0	1	34	21.148054	17.940947	14.21191	12.161434	0	0.38632196	6.0874629	176	1.2394029	1.6974335	-1.6974335	0.17522475	0.16665494	174.43787	17.061544	11.512783	0	0	4.1846013	0	123.77785	46.196667	0	0	32.016521	4.945097	0	0.9006449	0.49968529	0.089250617	0.099355109	0.50031471	0.010104489	372.98669	206.93613	36.96162	41.146221	207.19679	4.1846013	1.704	-1.694	1.704	-1.694	0.17429577	0.16706021	0.9006449	0.49968529	0.089250617	0.099355109	0.50031471	0.010104489	372.98669	206.93613	36.96162	41.146221	207.19679	4.1846013	0.17429577	0.16706021	21.82526	7.7969823	3.7632	21.206053	7.5680389	3.650063	5.3496079	76.404137	49.933865	12.209556	3	0	0	0	26	36.96162	0	0	0	333.2301	11.512783	0	6.50172	0	48.171688	23.597212	0	20.82876	1.5507339	0	70.572739	188.68405	99.978043	11.95818	56.717102	0	19.193918	9.6542244	0	259.25681	0	108.5612	43.369999	0.70487183	414.13293	610.96637	7.197	5.7751856	-217.23914	-2036.6337	-143.18713	-10.16307	10.16307	-0.80603999	304.18329	150.9888	-4.2022324	90.651146	0.029546574	-6.8581424	-2.6422503	50.708092	205.41588	14.506362	94.841698	5.8335528	-218.92206	-1965.7589	132.56593	-8.5729303	8.5729303	-1.69239	1.5488704	9306.3545	4.6486416	3.5631926	-205.19406	-1979.6599	-57.734081	-8.3988895	8.3988895	-0.72316998	696.92139	496.09222	200.82916	631.36011	65.561272	845.34113	340.20462	295.26306	505.13654	0.71183383	0.28816617	0.9059273	0.094072685	1.2129649	0.48815349	469.43741	0.98249	0.108108	4.1692991	2.0486686	1.3708564	438.32812
0	O=C(OC1=C2C=CC=CC2=NC1c1[nH0]cccc1)C	130.2	8	0.5	1	4	2.8640327	8.2304106	661	28	6	30	46.54961	1.5516537	11	4	0.125	6	32	5	4	0.125	21	0	10.329726	8.6188021	5.9074173	4.3660254	1	251.265	19	0	15	0	0	0	2	2	0	0	21	13.242276	10.120955	9.2540197	6.1354284	0	0.51875818	5.3923173	100	1.7299912	1.407557	-1.407557	0.18742099	0.19798551	50.498291	47.52219	8.458519	6.6995511	0	14.708499	0	36.764713	49.019615	0	0	0	27.435829	0	0.82520503	0.46958429	0.113791	0.17479497	0.53041571	0.061003979	198.96288	113.22015	27.435829	42.144329	127.88705	14.708499	1.4069999	-1.408	1.4069999	-1.408	0.18763326	0.19815341	0.82520503	0.46958429	0.113791	0.17479497	0.53041571	0.061003979	198.96288	113.22015	27.435829	42.144329	127.88705	14.708499	0.18763326	0.19815341	13.959184	6.1854935	3.0295858	9.2818594	4.0098972	1.9252043	1.9589107	37.538723	17.539276	7.165803	3	0	0	0	11	24.932074	0	0	0	169.27551	39.069878	0	2.3594899	0	27.287741	34.862103	3.9819686	2.7567475	25.214533	0	140.71664	0	33.326015	7.1089001	34.862103	33.57106	3.9819686	11.185751	0	140.71664	10.502212	33.326015	51.549999	0.74574804	241.10721	336.93015	2.0109999	5.1678033	-135.4164	-844.1286	64.609253	-9.1732597	8.5071297	-5.4411402	62.817581	24.22274	1.1350068	28.921024	0.13203286	-4.980309	-0.91923565	3.0433533	0.5824039	7.4176669	27.786016	3.8405659	-135.69405	-834.77081	26.16223	-8.94662	8.3429203	-5.24019	0.89577383	2308.4265	3.0310426	4.7652731	-123.82974	-821.61957	35.79224	-9.2598801	8.6067104	-5.52739	453.38831	271.0257	182.36261	375.48209	77.906212	381.33316	256.76654	88.663086	124.5666	0.59777832	0.40222168	0.82816893	0.1718311	0.84107411	0.56632811	266.72113	1.0233524	0.10913335	2.8067629	1.7230401	0.92722362	245.53125
0	O=C1c2ccccc2C1=O	130.5	5	0.40000001	0.66666669	3	2.1166077	6.3344417	109	12	6	14	19.302969	1.3787835	4	0	0	6	15	2	0	0	7	0	5.1258979	4.309401	2.9855986	2.5773504	1	132.118	10	0	8	0	0	0	0	2	0	0	11	7.1378284	5.1378284	4.8045306	3.6498299	0	0.76016748	4.4594316	54	2.0469701	0.78866839	-0.78866839	0.29621145	0.35904106	4.4170794	17.061544	0	0	16.917038	0	0	0	49.019615	0	0	0	27.133842	0	0.61544114	0.66481048	0.23687516	0.38455889	0.33518949	0.14768371	70.498238	76.153458	27.133842	44.05088	38.39566	16.917038	0.78799999	-0.78799999	0.78799999	-0.78799999	0.2969543	0.35913706	0.61544114	0.66481048	0.23687516	0.38455889	0.33518949	0.14768371	70.498238	76.153458	27.133842	44.05088	38.39566	16.917038	0.2969543	0.35913706	6.6942148	2.25	0.84688091	4.1364884	1.3044606	0.46558246	0.53958869	18.351171	6.2888279	3.6268847	2	0	0	0	6	27.133842	0	0	0	67.651054	16.917038	0	1.0656	0	11.375222	0	0	54.095581	0	0	70.572739	0	0	3.5102999	47.724434	0	0	6.37115	0	70.572739	11.375222	0	34.139999	0.79498225	114.54912	166.18987	1.006	4.8178272	-74.458435	-304.97113	17.072309	-10.37244	10.37244	-0.92194003	58.98539	45.82365	2.4333956	16.583418	0.0000329	-2.6834188	-7.9574237	4.6015048	0.090469122	-0.065791123	14.150022	4.5259361	-74.64045	-304.94138	-9.2522402	-10.12011	10.12011	-0.85333002	0.78289604	576.58551	2.0890598	4.1578531	-69.139984	-296.83524	-2.4702001	-10.32916	10.32916	-0.85934001	293.59482	136.19392	157.40091	177.95627	115.63857	107.32081	124.03191	21.206982	16.711102	0.46388394	0.53611606	0.60612875	0.39387125	0.36554053	0.42245945	136.69585	1.0544397	0.000000497	1.8275121	1.408428	0.001288765	125.29688
0	Clc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(c1ccccc1)C(=O)c1ccccc1	130.5	11	0.45454547	0.83333331	6	3.2038317	9.381566	1846	47	18	41	71.505714	1.7440418	13	6	0.13953489	18	43	3	6	0.13953489	22	0	15.075115	11.005553	8.5406742	6.592093	0	396.78598	28	0	20	1	0	0	2	5	0	0	30	20.258783	13.104083	13.396754	9.2659864	0	0.38983503	5.9068904	144	1.8612931	2.0454178	-2.0454178	0.14456472	0.14229529	8.6824656	71.495605	4.5197463	8.458519	0	13.399102	0	14.463444	152.13098	0	0	0	81.429016	0	0.73256129	0.69948733	0.22964993	0.26743871	0.30051264	0.037788779	259.75076	248.02345	81.429016	94.828117	106.55544	13.399102	2.0439999	-2.0439999	2.0439999	-2.0439999	0.14481409	0.1423679	0.73256129	0.69948733	0.22964993	0.26743871	0.30051264	0.037788779	259.75076	248.02345	81.429016	94.828117	106.55544	13.399102	0.14481409	0.1423679	22.68	10.346939	5.3890305	16.269642	7.3238044	3.7782693	4.2555599	52.258308	18.10169	10.344749	1	0	0	0	20	13.566921	0	0	0	240.69385	89.719719	0	5.1975002	0	19.858843	0	101.87002	33.418941	0	4.4107962	215.21881	0	44.66214	10.41583	38.033447	0	101.87002	13.967521	9.014102	211.71822	5.6876111	39.148643	108.71	0.83955461	354.57889	472.61487	5.6859999	7.2926755	-222.0623	-1615.1127	60.875061	-10.08337	10.08337	-1.8665299	246.3885	136.31151	-9.1232958	76.205635	0.046343178	-7.1350164	1.4935017	27.940704	-0.00000000517	4.3908176	85.328934	6.7271986	-221.59526	-1594.8101	87.982872	-9.8494396	9.8494396	-1.90838	1.6955912	6221.4756	3.9597571	6.7478828	-202.58904	-1580.9109	33.657742	-10.14441	10.14441	-1.9068	602.77716	236.27438	366.50278	431.43045	171.34671	482.94485	749.13171	130.22839	266.18686	0.39197633	0.60802364	0.71573788	0.28426212	0.80119962	1.2428004	373.1506	1.1582879	0.1415444	3.102833	2.3277767	1.1673598	342.5625
0	Clc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(C(=O)C)C(=O)c1ccccc1	130.5	11	0.45454547	0.83333331	6	3.1736743	9.0391598	1390	42	12	36	66.55378	1.848716	11	7	0.1891892	12	37	4	7	0.1891892	21	0	13.596613	9.1188021	7.334115	5.1814094	1	362.72501	25	0	16	1	0	0	2	6	0	0	26	18.723249	10.568549	11.734959	7.0268402	0	0.41335541	5.7004399	126	2.2254689	2.0147271	-2.0147271	0.1467669	0.14721346	17.213238	54.434059	12.978266	8.458519	0	13.399102	0	31.002581	90.856468	0	0	0	94.995941	0	0.66476262	0.67067552	0.29379746	0.33523738	0.32932451	0.041439902	214.94313	216.85498	94.995941	108.39504	106.48318	13.399102	2.0139999	-2.0139999	2.0139999	-2.0139999	0.1469712	0.14746773	0.66476262	0.67067552	0.29379746	0.33523738	0.32932451	0.041439902	214.94313	216.85498	94.995941	108.39504	106.48318	13.399102	0.1469712	0.14746773	21.301775	9.2739229	5.0416665	15.631936	6.7107859	3.6099916	4.1961031	44.686722	16.873278	8.8335352	2	0	0	0	15	27.133842	0	0	0	188.85129	98.178238	0	3.7381999	0	25.546455	23.862217	101.87002	30.233366	0	4.4107962	127.0029	0	77.988152	8.9295301	61.895664	0	101.87002	10.781946	9.014102	123.50229	11.375222	72.474655	125.78	0.88973361	323.33817	407.67819	3.579	6.5456018	-212.56863	-1417.2299	0.81814998	-10.30176	10.30176	-1.77223	67.932587	9.4308472	-12.205845	34.263138	0.17572699	-5.2934041	1.8406423	5.3051386	2.3392355	16.917095	46.468983	6.2202511	-212.1949	-1398.7703	24.663151	-10.01582	10.01582	-2.05178	1.2284271	4988.0444	3.7083135	6.2965641	-193.46167	-1386.6642	-32.519661	-10.33881	10.33881	-1.8047	550.16162	201.50679	348.65485	354.40179	195.75987	405.83469	702.19086	147.14806	296.35617	0.36626834	0.63373166	0.64417756	0.35582244	0.73766446	1.2763356	338.06674	1.2109754	0.17270978	3.1249554	1.7520875	1.2986804	299.53125
0	Oc1c(cc(cc1C(C)(C)C)C(=Nc1ccccc1)Nc1ccccc1)C(C)(C)C	130.5	10	0.5	1	5	3.2602656	9.579895	2300	47	18	62	78.778206	1.2706163	32	13	0.203125	18	64	1	14	0.21875	45	0	18.82263	17.428204	10.396888	9.2260675	0	400.56598	30	0	27	0	0	0	2	1	0	0	32	21.940947	19.526733	14.05368	11.843337	0	0.37005648	6	158	1.8077139	1.9089178	-1.9089178	0.11385334	0.1881972	85.685036	66.342705	11.190562	8.6190128	10.324173	0	0	77.946503	186.01549	0	0	5.6825762	0	7.9044313	0.94798642	0.60374737	0.029555574	0.052013561	0.39625263	0.022457987	435.79932	277.54901	13.587008	23.91118	182.16148	10.324173	1.914	-1.909	1.914	-1.909	0.11337513	0.18805657	0.94798642	0.60374737	0.029555574	0.052013561	0.39625263	0.022457987	435.79932	277.54901	13.587008	23.91118	182.16148	10.324173	0.11337513	0.18805657	24.638672	10.29244	6.75	18.565514	7.6744666	4.995739	4.7493467	71.859375	36.962624	12.475723	2	0	0	2	23	5.6825762	0	0	5.6825762	372.77826	33.048183	13.566921	7.1775999	25.385227	20.338671	0	0	9.5567245	16.78553	0	211.71822	0	210.71301	12.82105	0	42.170757	0	14.800153	23.524246	211.71822	2.3279202	199.95609	44.619999	0.65351421	459.71048	612.94153	7.6570001	3.0407884	-200.80472	-1835.6636	39.4366	-8.7068701	8.7068701	-0.11506	125.51897	12.472548	-3.0628028	72.623596	0.16109951	4.8376818	1.4476554	11.336842	0.27676794	27.477228	75.686401	3.0316441	-201.19046	-1814.5267	62.387749	-8.7659101	8.7659101	-0.40347999	0.5162608	6724.1675	4.0971532	2.8514595	-186.89844	-1807.9252	20.61301	-8.86553	8.86553	-0.18285	707.01282	460.98361	246.02919	689.47839	17.534376	882.32263	469.66974	214.95441	412.65289	0.65201592	0.34798408	0.97519934	0.024800649	1.2479585	0.66430157	469.4613	0.92004824	0.25453892	3.3324537	2.5936747	1.6812845	435.375
0	S=C(N)NCc1ccc([N+](=O)[O-])cc1.O=C(O)C1CCC(OC1(C)C)(C)C(O)(CC)CC	130.5	9	0.55555558	1.25	4	2.8878596	8.7219791	896	50	6	67	108.53091	1.6198643	35	16	0.23880596	6	67	3	16	0.23880596	58	0	20.199015	14.922285	11.038335	7.8853927	0	469.603	32	0	22	0	0	0	3	6	0	1	32	24.742277	15.750712	14.709162	8.7963724	0	0.33729008	6	158	0.0000000154	2.9236073	-2.9236073	0.092742451	0.13194399	148.60217	21.089579	57.24155	0	20.648346	21.408051	0	106.42345	62.005161	0	0	0	47.634861	24.689957	0.77561009	0.47230345	0.14188483	0.22438991	0.52769655	0.082505077	395.36191	240.75343	72.324814	114.38121	268.98969	42.056396	2.924	-2.9230001	2.924	-2.9230001	0.092681259	0.1320561	0.77561009	0.47230345	0.14188483	0.22438991	0.52769655	0.082505077	395.36191	240.75343	72.324814	114.38121	268.98969	42.056396	0.092681259	0.1320561	30.03125	12.63015	8.3227043	26.710579	11.189367	7.3528161	9.3398266	73.069756	43.532246	12.484147	5	0	0	5	20	33.888268	0	0	23.425066	302.25482	68.505722	40.700764	3.5524001	76.293167	15.115602	34.862103	76.320236	7.5963712	0	0	70.572739	75.473625	233.01843	12.63881	41.94772	25.385227	98.741783	3.185575	35.653934	164.48593	8.0299854	211.8221	182.72	0.75983185	509.74313	618.0354	4.165	6.1766376	-261.69064	-2222.6035	-165.78883	-8.7842102	8.7842102	-1.5766	93.524521	24.150574	-4.5440435	47.334339	0.030022405	-6.1083393	2.0226958	10.19838	3.9189377	9.7885113	51.878384	4.5723705	-263.99777	-2188.2969	-94.841499	-9.3179903	9.3179903	-1.64606	0.34998074	14299.569	5.5181823	5.6958919	-241.94101	-2185.5569	-164.9597	-9.0553703	9.0553703	-1.66035	756.9209	513.75055	243.17038	572.52136	184.39957	1502.2065	710.78699	270.58017	791.41956	0.6787374	0.3212626	0.75638199	0.24361801	1.9846282	0.93905056	514.51495	1.0212229	0.10122194	4.4941254	1.8169528	1.4298239	459.84375
0	[O-][N+](=Nc1ccccc1)c1ccc(N=Nc2ccccc2)cc1	130.5	15	0.46666667	0.875	8	3.6633863	8.6956282	1452	30	18	37	56.388157	1.5240042	14	4	0.1025641	18	39	2	6	0.15384616	19	0	12.280006	10.082904	7.1197357	5.6427345	0	302.33701	23	0	18	0	0	0	4	1	0	0	25	15.907567	12.208896	11.309663	8.2659864	0	0.45137304	5.643856	114	1.3130857	1.3468957	-1.3468957	0.17585398	0.14516553	31.209358	73.11451	0	0	6.6995511	0	0	49.019615	100.60304	18.842079	26.386564	0	0	0	0.97809708	0.63702977	0	0.021902926	0.36297023	0.021902926	299.17517	194.8513	0	6.6995511	111.02341	6.6995511	1.346	-1.348	1.346	-1.348	0.17607726	0.1454006	0.97809708	0.63702977	0	0.021902926	0.36297023	0.021902926	299.17517	194.8513	0	6.6995511	111.02341	6.6995511	0.17607726	0.1454006	17.811199	9.4746094	5.7856674	11.516165	5.9920526	3.5978444	3.0002377	46.217102	18.242899	9.0000286	4	0	0	0	14	45.228642	0	0	0	221.31892	29.362017	0	6.0276999	0	3.9240644	0	26.836138	0	49.989021	0	247.00458	0	11.02699	8.8877401	3.9240644	49.989021	26.836138	0	11.02699	247.00458	0	0	65.830002	0.72798902	305.87473	415.30432	5.283	3.475517	-157.79552	-1008.553	191.5201	-9.3382502	9.3382502	-1.01638	66.508942	3.2258315	-3.3384295	48.988361	0.035343669	-1.1019943	0.53705382	4.7250404	0.44248208	8.9973135	52.32679	3.6327076	-158.02362	-1009.6573	159.39658	-9.1415195	9.1415195	-1.17658	0.86799031	7397.5815	4.9465141	3.9551649	-142.46475	-986.44086	160.61954	-9.30793	9.30793	-1.2440799	590.78491	338.86447	251.92041	581.17517	9.6097059	456.1116	339.58871	86.944069	116.52287	0.57358354	0.42641649	0.98373401	0.016265998	0.77204341	0.57480943	334.88757	1.034128	0.021417277	5.2488122	1.2609594	0.76814497	292.35938
0	O=C(OCC1OC(OC2C(OC(OC)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C	130.5	13	0.46153846	0.85714287	7	3.5931916	10.779177	6586	70	0	83	126.26642	1.5212821	38	27	0.32142857	0	84	7	27	0.32142857	77	0	26.036186	18.687716	13.654927	6.9831634	1	650.58301	45	0	27	0	0	0	0	18	0	0	46	34.007343	19.229168	21.029892	7.5246153	0	0.26666638	6.523562	220	2.6434052	5.3836632	-5.3836632	0.048206922	0.065369658	245.8045	102.41415	39.239429	22.309816	0	102.9595	0	0	0	0	0	0	94.968445	27.541317	0.64506286	0.19285673	0.19285673	0.35493714	0.80714327	0.16208041	409.76791	122.50977	122.50977	225.46925	512.72742	102.9595	5.3800001	-5.382	5.3800001	-5.382	0.048327137	0.065403193	0.64506286	0.19285673	0.19285673	0.35493714	0.80714327	0.16208041	409.76791	122.50977	122.50977	225.46925	512.72742	102.9595	0.048327137	0.065403193	41.172024	19.862305	13.437674	35.593418	17.111998	11.548688	13.534987	87.294136	69.323868	14.671399	11	0	0	0	20	104.98347	0	0	0	382.71967	120.48579	0	-0.7475	0	54.21825	356.83649	41.852516	0	35.383869	0	0	0	233.2821	14.024	288.03427	0	0	68.8022	0	0	96.070763	268.66599	221.02	0.84357774	635.23718	771.21875	-1.60256	5.5821815	-422.7684	-4317.6528	-737.72021	-10.46272	10.46272	0.4413	125.57808	39.127148	-4.4917669	48.896515	0.033585906	1.8952048	1.3563358	7.9088054	1.5897331	28.255692	53.388283	5.1514707	-424.51706	-4218.7134	-682.81061	-10.76086	10.76086	0.32523999	1.470149	14890.008	4.7840543	5.257443	-393.37915	-4250.0498	-714.53113	-10.54505	10.54505	0.40768	887.39838	678.01654	209.38182	625.16718	262.2312	3647.7292	1126.8929	468.63477	2520.8362	0.76404983	0.23595019	0.70449436	0.29550561	4.1105881	1.2698839	658.39606	1.1474127	0.18363808	3.8091826	2.9199157	1.6323496	567
0	BrC1C(OC(=CC1C)C(=O)N)OCC	130.8	7	0.42857143	0.75	4	2.6153841	7.3291526	297	20	0	28	48.018757	1.7149556	14	6	0.21428572	0	28	2	6	0.21428572	26	0	9.7825642	6.0165076	5.4140286	2.8231323	1	264.11899	14	1	9	0	0	0	1	3	0	0	14	10.715178	6.3009648	6.5577493	3.1009536	0	0.59167278	4.8073549	66	2.5747054	1.5206732	-1.5206732	0.17903836	0.23952462	49.074383	17.061544	8.458519	28.392935	0	12.949531	0	31.002581	62.372528	0	0	0	13.566921	11.658631	0.83723253	0.50567871	0.10755442	0.16276745	0.49432126	0.055213034	196.36249	118.60066	25.225552	38.175083	115.93691	12.949531	1.521	-1.52	1.521	-1.52	0.17882971	0.23947369	0.83723253	0.50567871	0.10755442	0.16276745	0.49432126	0.055213034	196.36249	118.60066	25.225552	38.175083	115.93691	12.949531	0.17882971	0.23947369	12.071428	5.1855955	2.994329	12.677973	5.467711	3.166759	4.9513922	31.731102	20.724897	5.6463914	2	0	0	1	8	16.070677	0	0	17.742489	159.47797	23.911806	0	1.148	32.897186	5.2587838	58.668819	20.926258	4.4107962	5.2434282	0	17.643185	0	112.60612	5.5655398	45.861992	0	4.4107962	18.050257	32.897186	17.643185	26.185041	112.60612	61.549999	0.94287336	234.53757	280.1214	1.184	4.1226678	-124.31895	-676.63684	-111.28842	-9.6864595	9.6864595	0.17349	28.785378	8.7262774	0.48686892	22.042366	0.000136666	-3.9230986	1.1006695	1.777807	0.25177267	-4.8618798	21.555498	2.9228275	-124.49084	-672.24725	-107.3381	-9.7767296	9.7767296	0.051479999	0.87972093	1949.4697	2.7168047	3.7471852	-116.17606	-670.27991	-107.97771	-9.6356096	9.6356096	-0.29512	436.41989	270.64413	165.77574	369.01968	67.400215	411.64975	251.97914	104.86839	159.67061	0.62014621	0.37985379	0.84556109	0.15443891	0.94324237	0.57737774	243.97729	1.2546289	0.087051786	2.5803139	1.903079	0.76130974	210.51562
0	Oc1ccc2CC3(CCC(CC3)c3ccc(cc3)C(C)(C)C)Cc2c1	131	14	0.5	1	7	3.5796552	8.9448261	1635	41	12	55	60.728966	1.1041631	30	6	0.10344828	12	58	0	6	0.10344828	46	0	15.808657	15.361443	9.7594995	9.5358934	0	334.50299	25	0	24	0	0	0	0	1	0	0	28	17.65649	16.65649	11.845885	11.268535	0	0.43513325	5.8073549	142	1.2830933	1.3229035	-1.3229035	0.16427004	0.2719954	93.838493	38.316223	0	0	10.324173	0	0	85.551849	117.51756	0	0	0	0	7.7675405	0.94879448	0.59673786	0.021984695	0.051205497	0.40326211	0.029220805	335.22412	210.83694	7.7675405	18.091713	142.47888	10.324173	1.324	-1.322	1.324	-1.322	0.16389728	0.27231467	0.94879448	0.59673786	0.021984695	0.051205497	0.40326211	0.029220805	335.22412	210.83694	7.7675405	18.091713	142.47888	10.324173	0.16389728	0.27231467	18.367348	6.8664141	3.8399999	15.055225	5.578732	3.0992689	3.3595626	63.045792	32.796211	10.374139	1	0	0	1	23	0	0	0	0	304.77847	8.458519	13.566921	6.1324401	25.385227	0	0	0	12.7423	37.736813	4.4107962	123.50229	75.473625	105.22147	10.42988	0	25.385227	0	22.396524	0	236.71272	0	99.978043	20.23	0.64610291	353.31583	517.724	6.6220002	1.3342774	-165.11052	-1334.6825	-40.726608	-8.7856398	8.7856398	0.41727999	79.688995	12.323412	-1.4574546	53.269592	0.018732555	0.50099778	0.36987317	8.6182585	0.17773706	5.089128	54.727047	1.1468065	-165.48148	-1324.3779	-18.91972	-8.7924805	8.7924805	0.1288	0.34191304	7954.4614	4.8764682	1.1641881	-156.16179	-1317.9701	-44.14785	-8.8609695	8.8609695	0.31963	626.86108	435.00739	191.8537	577.45953	49.401558	575.94977	253.6306	243.15369	322.31918	0.69394541	0.30605456	0.92119217	0.078807823	0.91878372	0.40460414	390.08545	0.90616685	0.053822268	4.7287402	1.4960803	1.0970501	369.14062
0	s1cccc1C(=O)c1[nH0]oc2CC(C)(C)CC(=O)c21	131	9	0.44444445	0.80000001	5	2.9553096	8.2084675	661	29	10	32	53.836426	1.6823883	13	4	0.11764706	10	34	2	4	0.11764706	22	0	11.542968	8.6462641	6.9575882	4.6195555	0	275.328	19	0	14	0	0	0	1	3	0	1	21	13.620955	9.4996357	8.9779634	5.5985184	0	0.51875818	5.3923173	106	1.7214165	1.422652	-1.422652	0.14380857	0.25179315	64.321869	10.739311	8.458519	34.91869	8.458519	0	0	4.1846013	72.890427	14.230966	0	0	27.133842	5.9023595	0.8348397	0.49491575	0.13149308	0.16516028	0.50508422	0.03366721	209.74438	124.34219	33.036201	41.49472	126.89691	8.458519	1.425	-1.424	1.425	-1.424	0.14385965	0.25140449	0.8348397	0.49491575	0.13149308	0.16516028	0.50508422	0.03366721	209.74438	124.34219	33.036201	41.49472	126.89691	8.458519	0.14385965	0.25140449	13.959184	5.0800781	2.6122448	10.803572	3.8712158	1.9666241	2.2012081	39.71431	20.32369	7.4473019	3	0	0	0	11	38.019104	0	0	0	165.9892	37.97747	0	3.12217	0	30.971819	0	0	60.473976	28.602526	0	51.102379	18.868406	97.929718	7.0686998	57.458553	19.596598	0	12.749545	0	88.839188	11.375222	97.929718	60.169998	0.80922908	251.23911	340.23495	2.0380001	4.8994865	-144.42723	-911.5448	1.79617	-9.46838	9.46838	-0.66422999	38.193829	8.6629725	-1.4876812	15.992276	0.24353684	-3.0875182	-0.11191773	4.116776	0.3997077	9.290184	17.479958	3.3774111	-146.3027	-908.08862	-27.921221	-9.8074703	9.8074703	-0.79567999	0.79677802	3048.9536	3.3277464	3.7261961	-133.7981	-889.49438	-12.79769	-9.7297001	9.7297001	-0.91733998	475.16934	285.67432	189.49503	397.62668	77.542656	407.08588	269.84091	96.179283	137.24498	0.60120529	0.39879471	0.83681047	0.16318952	0.85671753	0.56788367	276.8157	1.1156057	0.080106743	3.5981927	1.2019439	1.0184014	246.79688
0	s1c2ccccc2[nH0]c1C=Cc1ccccc1[N+](=O)[O-]	131	10	0.5	1	5	3.2219841	8.3264742	872	28	15	30	51.384079	1.7128026	10	3	0.09375	16	32	2	4	0.125	14	0	11.209171	8.2735023	6.826098	4.5653839	0	282.323	20	0	15	0	0	0	2	2	0	1	22	13.949383	9.957819	9.7371836	6.6161566	0	0.49991596	5.4594316	104	1.4722539	1.3032327	-1.3032327	0.21344794	0.1991975	20.930517	55.589985	0	19.760618	0	6.6995511	0	53.204216	61.274521	0	0	0	39.613625	0	0.81984431	0.59941083	0.15409483	0.18015571	0.40058917	0.026060887	210.75986	154.09236	39.613625	46.313175	102.98067	6.6995511	1.3049999	-1.303	1.3049999	-1.303	0.21302682	0.19953953	0.81984431	0.59941083	0.15409483	0.18015571	0.40058917	0.026060887	210.75986	154.09236	39.613625	46.313175	102.98067	6.6995511	0.21302682	0.19953953	14.917356	6.8400002	3.6213019	10.544458	4.7384353	2.4717996	2.4982116	39.771931	15.78807	8.0065699	1	0	0	0	14	5.6825762	0	0	0	188.26674	56.005764	0	4.3748999	0	23.871145	0	50.935009	4.115149	0	0	144.0354	35.286369	34.034435	8.1644402	7.0856161	16.78553	50.935009	4.115149	5.6466751	141.14548	35.286369	31.277687	58.709999	0.79962236	257.07303	353.0704	4.737	5.2351708	-143.1931	-861.78094	101.98205	-8.9974604	8.9974604	-1.16765	55.067268	7.2776833	0.034129966	35.422031	0.038920492	-5.8258252	-0.16760743	3.5287108	0.23594312	8.9675303	35.387901	4.974515	-144.87637	-860.03235	94.79187	-9.0913496	9.0913496	-1.05716	1.3578424	4235.3218	3.8732016	4.712451	-131.14313	-838.45508	89.973183	-9.2560797	9.2560797	-1.31767	507.34982	277.01752	230.33229	419.0517	88.298126	361.50784	300.12299	46.685219	61.384872	0.54600888	0.45399109	0.82596207	0.17403796	0.71254164	0.59155041	283.65744	1.1285161	0.034832086	4.0594144	1.4019924	0.75762302	250.17188
0	Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1sccc1	131	11	0.45454547	0.83333331	6	3.2517772	9.369627	1863	46	22	40	73.419014	1.8354753	12	5	0.11627907	22	43	1	5	0.11627907	20	0	17.421862	10.928204	11.278027	5.9373927	0	474.35498	28	1	20	0	0	0	1	4	0	2	31	19.725405	13.104083	13.4812	8.5244045	0	0.39893496	5.9541965	152	1.5709885	2.3793426	-2.3793426	0.14172357	0.19594383	33.235943	46.919247	0	19.760618	8.458519	19.342672	4.1846013	53.204216	122.29743	14.230966	0	0	13.566921	37.918884	0.77628756	0.64649016	0.13798724	0.22371246	0.35350984	0.085725211	289.64841	241.21841	51.485802	83.471596	131.9016	31.985792	2.3789999	-2.3800001	2.3789999	-2.3800001	0.14165616	0.19579832	0.77628756	0.64649016	0.13798724	0.22371246	0.35350984	0.085725211	289.64841	241.21841	51.485802	83.471596	131.9016	31.985792	0.14165616	0.19579832	21.240376	9.0133333	4.396462	17.971395	7.5764494	3.6784358	4.8628349	56.359516	26.038485	11.489539	4	0	0	0	19	56.468704	0	0	0	272.078	36.03175	0	5.3027	0	73.455894	6.8792672	0	27.977365	12.835588	0	221.58054	0	77.231781	11.00083	81.768028	19.596598	3.1014678	4.115149	11.689501	209.89104	5.6876111	84.111046	77.239998	0.94042903	373.12003	504.40274	4.7259998	5.8441782	-214.68306	-1597.4197	55.459679	-9.53298	9.53298	-1.2781399	49.801258	10.749103	-4.2443614	29.97975	0.034182359	-14.067286	-1.5300246	3.8558002	0.67771822	6.7124476	34.22411	8.5430098	-217.54697	-1578.8335	146.14989	-9.7574396	9.7574396	-1.65888	1.7942965	8966.1611	4.3476195	7.0917945	-199.95226	-1555.8929	54.352772	-9.7094698	9.7094698	-1.29277	610.60339	291.52191	319.08148	514.5506	96.05278	693.53064	759.41394	27.559572	65.883301	0.47743252	0.52256751	0.84269202	0.15730797	1.1358119	1.2437106	400.38013	1.3120152	0.16314243	3.5415835	1.6958256	1.4304773	361.54688
0	s1cccc1C(=O)C=1SC(=N)N(N=1)c1cc[nH0]cc1	131	10	0.5	1	5	3.1028988	8.1915598	714	26	11	27	51.362411	1.9023116	8	3	0.10344828	11	29	3	4	0.13793103	15	0	11.24083	6.5414519	7.0849252	2.6993587	0	288.35501	19	0	12	0	0	0	4	1	0	2	21	13.242276	7.8364987	9.2540197	3.8914115	0	0.51875818	5.3923173	100	1.5784189	1.5200739	-1.5200739	0.13759008	0.18772942	37.757217	32.291866	0	50.221867	8.458519	0	0	48.455029	24.509808	14.230966	9.4210396	0	31.446301	0	0.84460294	0.49870259	0.12245797	0.15539707	0.50129741	0.032939106	216.88779	128.06314	31.446301	39.904819	128.72948	8.458519	1.52	-1.52	1.52	-1.52	0.1375	0.1875	0.84460294	0.49870259	0.12245797	0.15539707	0.50129741	0.032939106	216.88779	128.06314	31.446301	39.904819	128.72948	8.458519	0.1375	0.1875	13.959184	6.1854935	3.0295858	10.403957	4.5283508	2.1870379	2.4796193	37.456345	17.563656	7.6857677	4	0	0	1	10	28.670536	0	0	0	165.32338	37.000309	17.742489	2.5994699	3.0017917	24.288126	0	0	25.220617	16.663008	0	152.48943	0	66.253975	7.8119202	23.862217	33.448536	34.673759	1.3584013	2.7567475	120.81746	7.5025969	63.497231	69.410004	0.86977953	256.7926	331.52655	3.0250001	3.3378031	-137.88138	-822.61597	126.11251	-9.0255899	9.0255899	-1.01431	49.753445	20.331715	-0.72231245	20.660749	0.082206205	-4.5007482	-1.4024348	2.6667442	0.15248162	7.4144635	21.38306	3.075047	-141.03958	-826.5116	89.90374	-9.4436998	9.4436998	-1.01525	0.53606963	3377.2559	3.4223013	2.7767687	-123.8411	-792.91357	118.54301	-9.21348	9.21348	-1.20303	481.65903	261.18372	220.47528	395.53998	86.119049	396.99927	335.12244	40.708447	61.876839	0.54225856	0.45774144	0.82120329	0.17879671	0.82423306	0.69576699	271.39243	1.1887099	0.11264525	3.4963996	1.4151893	1.1734849	242.57812
0	s1c(SCC)[nH0][nH0]c1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	131	16	0.5	1	8	3.6825345	10.059592	3784	80	5	42	86.620087	2.0623829	6	13	0.30952382	5	42	1	13	0.30952382	36	0	17.884668	7.2071066	9.9742851	2.7071068	0	607.30896	36	0	13	0	17	0	3	1	0	2	36	28.974691	7.4391575	15.68087	2.7457819	0	0.30954343	6.1699252	198	3.3928487	4.2188835	-4.2188835	0.10911337	0.074233823	21.326929	10.651674	13.166624	8.6190128	19.760618	0	37.627407	10.677375	18.747677	29.181658	211.86784	0	13.566921	0.13689101	0.82017118	0.7188372	0.03466418	0.17982881	0.2811628	0.14516462	324.2388	284.17838	13.703812	71.091835	111.15227	57.388023	4.2189999	-4.2199998	4.2189999	-4.2199998	0.10903057	0.074170619	0.82017118	0.7188372	0.03466418	0.17982881	0.2811628	0.14516462	324.2388	284.17838	13.703812	71.091835	111.15227	57.388023	0.10903057	0.074170619	34.027779	10.194003	5.2800002	31.082912	9.2868729	4.8011341	8.0184183	46.251759	34.508244	8.4505072	3	0	0	1	29	32.409	0	0	5.6825762	313.83893	36.76783	0	6.3699999	0	77.123573	23.862217	17.233564	0	0	0	0	0	351.6459	8.56217	23.862217	287.64795	20.528027	0	18.511497	0	22.492348	96.823242	54.880001	1.3456255	395.33063	451.32095	9.5092001	2.2182751	-491.07474	-3312.8977	-758.92462	-8.5995598	8.5995598	-1.33261	46.849987	12.565624	5.7857766	20.820654	0.030824631	0.59605443	0.26508126	1.5639602	1.6262867	11.603842	15.034878	2.3736413	-489.92694	-3249.7646	-737.71094	-9.5937405	9.5937405	-1.9547	0.1810112	17097.254	5.305891	2.4439487	-445.46255	-3174.1736	-794.72034	-9.1841803	9.1841803	-1.74769	650.40045	174.8488	475.55167	583.89758	66.502853	737.68713	2006.828	300.70285	1269.1409	0.26883253	0.73116744	0.89775091	0.10224909	1.1342045	3.0855267	402.44336	1.7816179	0.024534082	5.8297329	1.0645165	0.91313201	340.875
0	ClC(c1cccc(c1)C(Cl)C(Cl)C(=O)OC)C(Cl)C(=O)OC	131	12	0.5	1	6	3.3126912	8.6263542	1107	35	6	36	63.511364	1.7642045	14	10	0.27777779	6	36	2	10	0.27777779	28	0	14.787369	8.6188021	7.8943424	3.6427345	1	388.07401	22	0	14	4	0	0	0	4	0	0	22	16.861443	9.4472294	10.327805	4.6329932	0	0.43949699	5.4594316	104	2.6445322	1.8919629	-1.8919629	0.14882906	0.16775186	49.995316	61.647717	1.9323115	0	0	29.416998	0	4.4170794	49.019615	118.32779	0	0	27.133842	5.0075121	0.82254636	0.58779734	0.092653565	0.17745367	0.41220263	0.084800094	285.33981	203.90584	32.141354	61.558353	142.99234	29.416998	1.892	-1.891	1.892	-1.891	0.14904863	0.16763617	0.82254636	0.58779734	0.092653565	0.17745367	0.41220263	0.084800094	285.33981	203.90584	32.141354	61.558353	142.99234	29.416998	0.14904863	0.16763617	20.045454	9.333333	5.2631578	21.32251	9.9578485	5.6275539	9.6511965	45.903103	22.732899	8.892108	2	0	0	0	16	27.133842	0	0	0	275.37469	34.424511	0	3.9981999	0	15.490929	79.175865	0	6.37115	70.767738	0	70.572739	9.4516554	156.59457	8.7166004	69.724205	0	0	25.27446	0	70.572739	15.490929	227.3623	52.599998	0.94236737	346.89816	411.80753	4.5250001	3.5502667	-206.52132	-1314.101	-175.45387	-10.09948	10.09948	-0.40753001	53.409225	9.3898516	-0.037273265	33.735138	0.12331195	-2.5509293	0.97677416	4.16679	0.7669906	5.0173593	33.772411	3.8596647	-203.61342	-1296.2141	-163.09694	-10.21035	10.21035	-0.87917	0.34318626	4967.6626	3.5778224	3.5239253	-187.17397	-1292.8906	-166.39809	-10.11685	10.11685	-0.49967	547.617	253.60692	294.01007	483.7569	63.860104	479.82428	555.97308	40.403175	76.148796	0.46311	0.53688997	0.88338548	0.11661454	0.87620413	1.015259	361.1185	1.2380607	0.32588711	2.6537886	1.7995595	1.5149556	313.45312
0	Clc1ccc(cc1)C=C(C#N)c1scc([nH0]1)c1cccc2ccccc21	131	14	0.5	1	7	3.543684	9.0928164	1770	40	21	39	57.917473	1.4850634	13	4	0.095238097	22	42	1	5	0.11904762	18	1	15.258619	12.005553	9.3160057	6.75876	0	372.879	26	0	22	1	0	0	2	0	0	1	29	17.93251	14.518297	12.741515	9.7323132	0	0.42228913	5.8579812	138	1.3185568	1.2916973	-1.2916973	0.13922836	0.19998345	15.403899	64.358109	20.299505	19.760618	0	0	0	43.390331	154.10704	0	17.742489	0	5.6825762	0	0.98332304	0.64835203	0.016676938	0.016676938	0.35164794	0	335.06201	220.92244	5.6825762	5.6825762	119.82213	0	1.29	-1.2920001	1.29	-1.2920001	0.13953489	0.1996904	0.98332304	0.64835203	0.016676938	0.016676938	0.35164794	0	335.06201	220.92244	5.6825762	5.6825762	119.82213	0	0.13953489	0.1996904	19.322235	9	4.54321	14.008739	6.4343843	3.2156646	3.466831	54.668308	18.891691	10.998682	2	0	0	0	22	23.425066	0	0	0	292.69101	15.375164	0	6.7071838	0	16.78553	0	47.661102	4.115149	0	0	227.66547	17.643185	70.426331	11.0332	0	47.844887	0	20.716896	17.774433	209.89104	17.643185	70.426331	36.68	0.76798618	340.74457	485.52826	6.296	2.6892636	-172.34984	-1191.434	154.3166	-8.7258902	8.7258902	-1.0282	74.298599	4.8005457	-0.28418618	50.807171	0.028870918	-1.2865428	-0.16422011	6.3912511	0.60194993	12.43498	51.091358	3.4159091	-173.04097	-1185.5236	137.53384	-8.6819696	8.6819696	-1.11308	0.58589631	8800.0811	4.8580208	3.3057299	-157.42545	-1164.312	159.06506	-8.9306602	8.9306602	-1.34173	632.85822	308.37006	324.48816	626.9129	5.9452929	397.79739	419.23871	16.118093	21.441317	0.48726565	0.51273435	0.99060565	0.009394352	0.62857264	0.66245282	374.89859	1.0522158	0.088373028	4.4846096	1.5470996	1.3331668	354.375
0	Brc1ccc2oc(CCC(=NO)C)c(c2c1)c1oc(C)cc1	131.5	10	0.5	1	5	3.1265702	8.6477394	1027	32	14	38	61.179489	1.6099865	16	7	0.175	15	40	1	8	0.2	24	0	13.97585	10.300965	7.827908	5.6058245	1	362.22299	22	1	17	0	0	0	1	3	0	0	24	15.68987	11.568549	10.579719	7.2540202	0	0.46637034	5.5849624	116	1.6992458	1.5502591	-1.5502591	0.15907744	0.29662937	62.515472	23.535469	33.834076	0	10.324173	0	0	107.47119	43.624847	10.885262	0	0	11.166143	5.0075121	0.91406971	0.5777421	0.05244986	0.085930318	0.42225787	0.033480458	281.86633	178.15495	16.173656	26.497828	130.2092	10.324173	1.552	-1.549	1.552	-1.549	0.15914948	0.29696578	0.91406971	0.5777421	0.05244986	0.085930318	0.42225787	0.033480458	281.86633	178.15495	16.173656	26.497828	130.2092	10.324173	0.15914948	0.29696578	16.84375	7.2664361	3.7530863	13.696505	5.8466315	2.9966998	3.6399281	47.144688	22.613312	8.9607573	2	0	0	1	13	10.885262	0	0	0	219.77049	45.541142	16.965525	5.6196899	0	2.7567475	25.604103	0	10.897642	57.282959	0	107.3146	18.868406	112.60612	9.1135798	19.014692	19.399862	25.604103	10.897642	19.098675	125.95274	2.7567475	112.60612	58.869999	0.86398268	308.36414	419.24799	4.013	1.8219893	-169.75621	-1120.0013	11.16883	-8.5200796	8.5200796	-0.58064997	28.565119	4.7995567	-4.2698455	17.998343	0.10078933	-4.3970523	0.12224712	1.751792	0.25035572	3.7923903	22.268188	1.3696704	-169.95566	-1114.1862	-34.205051	-8.5814505	8.5814505	-0.66145998	0.89122468	6307.2266	4.1728349	1.6606643	-158.46304	-1101.4667	-1.3493201	-8.61269	8.61269	-0.65064001	557.90289	295.79211	262.11078	494.5343	63.368591	459.06937	406.00958	33.681362	53.059807	0.5301857	0.4698143	0.88641644	0.11358356	0.8228482	0.72774237	346.89191	1.1925037	0.038550992	3.2062213	2.2843251	0.62952256	303.75
0	O=C(Nc1ccc2oc(CCC(=O)C)c(c2c1)c1oc(C)cc1)C	131.5	11	0.45454547	0.83333331	6	3.2555346	8.8995438	1318	34	14	43	63.908138	1.4862357	19	9	0.2	15	45	2	9	0.2	28	0	13.933958	11.800965	7.8305693	6.1058245	1	325.36398	24	0	19	0	0	0	1	4	0	0	26	17.26722	13.1459	11.435561	7.8313704	0	0.43739632	5.7004399	126	1.7037461	1.9427139	-1.9427139	0.11434256	0.2367062	100.50842	23.535469	42.292599	8.6190128	12.949531	0	0	98.769875	0	0	0	0	27.133842	5.1444035	0.8581993	0.41086951	0.10120059	0.14180069	0.58913052	0.040600106	273.72537	131.04813	32.278244	45.227776	187.90503	12.949531	1.947	-1.942	1.947	-1.942	0.11402157	0.2368692	0.8581993	0.41086951	0.10120059	0.14180069	0.58913052	0.040600106	273.72537	131.04813	32.278244	45.227776	187.90503	12.949531	0.11402157	0.2368692	18.781065	8.1314831	4.6011772	13.365939	5.6940284	3.1845293	3.1710849	50.417068	27.178932	9.1979647	2	0	0	1	12	27.133842	0	0	5.6825762	203.3019	66.949188	0	4.4811902	0	28.957146	47.724434	0	10.897642	37.883099	0	104.25949	18.868406	102.73479	9.1958704	66.739128	0	0	10.897642	36.811069	125.95274	10.946395	99.978043	72.449997	0.73792148	318.95316	440.91953	2.26	3.3824291	-181.28265	-1254.6744	-62.132389	-8.4511299	8.4511299	-0.62291998	38.788601	17.495592	-9.0507784	16.211828	0.070726082	-3.5765769	0.079063557	2.0168214	0.40727282	2.9145718	25.262606	3.2205844	-181.81383	-1246.9128	-92.484367	-8.4834604	8.4834604	-0.70087999	0.50310725	5567.332	4.1365552	3.4081397	-168.24249	-1234.2799	-93.874847	-8.5460196	8.5460196	-0.68978	595.88824	388.15222	207.73605	500.48715	95.401131	755.73236	403.4234	180.41617	352.30896	0.65138423	0.34861577	0.83990097	0.16009903	1.2682451	0.67701185	357.66626	1.0379989	0.026979819	3.7469001	2.5687027	0.61544842	313.45312
0	O=C1c2ccccc2CCc2ccccc2C1=O	131.5	8	0.375	0.60000002	5	2.7256687	8.0814333	535	33	12	30	38.187168	1.2729056	12	0	0	12	32	2	0	0	18	0	9.8495121	9.0330153	6.0200558	5.6118073	1	236.26999	18	0	16	0	0	0	0	2	0	0	20	12.53517	10.53517	8.7708569	7.6161566	0	0.53921634	5.321928	96	1.7895031	1.1465515	-1.1465515	0.20337301	0.24698128	21.478622	34.123089	0	0	16.917038	0	0	21.819706	98.03923	0	0	0	27.133842	0	0.79932314	0.66963577	0.1236101	0.20067684	0.3303642	0.077066742	175.46065	146.99278	27.133842	44.05088	72.518753	16.917038	1.148	-1.146	1.148	-1.146	0.20296167	0.2469459	0.79932314	0.66963577	0.1236101	0.20067684	0.3303642	0.077066742	175.46065	146.99278	27.133842	44.05088	72.518753	16.917038	0.20296167	0.2469459	13.005	5.5510206	2.5246549	8.7209339	3.6256845	1.6169925	1.7566308	37.765514	15.034484	7.0634832	2	0	0	0	14	27.133842	0	0	0	166.9191	16.917038	0	2.85074	0	11.375222	0	0	60.466732	37.736813	0	141.14548	0	0	6.8952999	47.724434	0	0	12.7423	0	178.88228	11.375222	0	34.139999	0.71592176	219.51154	330.02209	3.1400001	4.7335577	-123.72242	-783.97736	-6.0361099	-9.7221498	9.7221498	-0.63997	68.743256	9.3354778	3.5034068	42.998318	0.088485897	-2.0100806	1.0900873	4.0526199	0.52935213	11.178265	39.494911	4.5512724	-123.92576	-777.56799	-7.7856498	-9.6463203	9.6463203	-0.70289999	0.75515115	1915.6776	2.8474555	4.3761182	-115.63546	-769.09894	-12.39477	-9.7910604	9.7910604	-0.70051998	431.74603	224.91583	206.8302	365.21158	66.534454	258.20337	237.0274	18.085634	21.175968	0.52094477	0.47905523	0.84589446	0.15410554	0.59804457	0.54899728	247.97713	1.0201228	0.21438438	2.558408	1.6082526	1.1845853	231.60938
0	O=C1OC(C)(C)C1(C)C	131.5	4	0.5	1	2	1.7842016	6.0507388	78	11	0	21	27.567631	1.3127444	12	4	0.19047619	0	21	1	4	0.19047619	20	0	6.3164964	5.5	3.1123724	2.5	1	128.17099	9	0	7	0	0	0	0	2	0	0	9	7.2844572	5.5773501	3.8778272	2.5386751	0	0.7642045	4.1699252	50	2.7179511	0.7369464	-0.7369464	0.36792713	0.4173924	51.184631	0	0	0	0	14.708499	0	74.990707	0	0	0	0	13.566921	2.503756	0.8038975	0.58017689	0.10239066	0.19610251	0.41982308	0.093711853	126.17534	91.061386	16.070677	30.779177	65.893135	14.708499	0.73699999	-0.736	0.73699999	-0.736	0.36770692	0.41847825	0.8038975	0.58017689	0.10239066	0.19610251	0.41982308	0.093711853	126.17534	91.061386	16.070677	30.779177	65.893135	14.708499	0.36770692	0.41847825	7.1111112	1.53125	0.72000003	6.368185	1.3502071	0.62543249	0.95537424	21.925516	15.992484	3.4494927	1	0	0	0	6	13.566921	0	0	0	117.6338	17.212255	0	1.348	0	7.7454643	34.862103	0	0	0	0	0	0	133.30406	3.3952	34.862103	0	0	0	0	0	7.7454643	133.30406	26.299999	0.70098376	156.95451	182.84445	1.39	4.4929857	-73.80201	-355.61588	-71.544861	-10.84757	10.84757	1.2021	17.044899	5.1928134	-0.67469245	7.584156	0.000011	-0.39863539	-0.81504893	1.7807596	0.008896011	3.3022079	8.2588482	4.0346975	-74.137024	-353.24643	-77.902847	-11.1079	11.1079	0.97362	0.80882674	476.005	1.9271294	4.0941319	-69.474731	-348.81744	-87.764137	-10.87483	10.87483	1.09724	310.75833	193.07663	117.68169	244.39964	66.358673	142.29749	86.613716	75.394951	55.683758	0.62130803	0.37869197	0.78646213	0.21353789	0.45790401	0.27871731	164.99486	0.94645709	0.40604785	1.5756093	1.3530301	1.0040079	135.42188
0	O=C(OCC)C=1=Nc2ccccc2C=1C	131.5	8	0.5	1	4	2.7445073	7.5147305	356	22	0	27	40.342861	1.4941801	12	5	0.17857143	0	28	5	5	0.17857143	23	0	8.7802181	7.5165076	4.9285941	3.784457	1	202.233	15	0	12	0	0	0	1	2	0	0	16	10.836499	8.4222851	7.236382	4.9342871	0	0.59002918	5	76	1.9865613	1.1478685	-1.1478685	0.25921595	0.27295768	27.800856	47.24316	0	0	6.6995511	14.708499	0	51.958797	36.764713	0	0	0	19.249496	2.503756	0.79141957	0.53388774	0.10512432	0.20858042	0.46611226	0.1034561	163.76753	110.47676	21.753254	43.161304	96.452065	21.408051	1.039	-1.041	1.039	-1.041	0.32916266	0.29298753	0.82379568	0.52321482	0.10512432	0.17620431	0.47678521	0.071079992	170.46707	108.26823	21.753254	36.461754	98.660606	14.708499	0.32916266	0.29298753	11.484375	4.8884296	2.24	8.2204742	3.4068823	1.527112	1.8670791	31.825516	17.312485	5.7728553	2	0	0	0	10	19.249496	0	0	0	155.22598	23.911806	0	1.97859	0	10.502212	34.862103	24.908228	0	23.156679	0	70.572739	0	66.652031	5.8291001	34.862103	16.78553	3.9819686	6.37115	0	70.572739	31.428471	66.652031	38.66	0.72254401	206.92883	279.8902	1.701	4.486794	-110.45863	-618.53979	0.28917	-9.3681698	8.5918999	-5.4826398	52.482826	27.636511	3.2532651	24.509212	0.032696936	0.5773437	-1.354754	2.9903634	0.22725119	-1.3312056	21.255947	4.3653688	-110.75741	-615.28949	-19.491119	-9.3134804	8.6791296	-5.5504298	0.47058788	1800.2463	2.9835956	4.4039497	-102.10891	-604.62201	-15.09139	-9.5061302	8.6702995	-5.55867	413.98993	253.63531	160.35463	355.15775	58.832184	291.17334	184.24747	93.280685	106.92587	0.61266059	0.38733941	0.85788983	0.14211018	0.70333433	0.44505301	230.11107	0.99453753	0.032622814	3.2259762	1.3918025	0.58266896	203.34375
0	Brc1ccc(NN=C(C(=O)C)C(=O)C)cc1	131.5	9	0.44444445	0.80000001	5	3.0355301	7.6776056	487	20	6	27	48.274467	1.7879432	11	6	0.22222222	6	27	3	7	0.25925925	18	0	10.537072	6.809401	5.4088097	3.3213673	0	283.125	16	1	11	0	0	0	2	2	0	0	16	12.129392	7.7151785	7.5029078	4.4543605	0	0.54356444	5	74	2.2841728	1.1765658	-1.1765658	0.15537502	0.24696894	72.039429	17.061544	0	32.235603	0	0	0	49.019615	43.624847	0	13.296394	0	27.133842	0	0.89334655	0.5230692	0.10665345	0.10665345	0.4769308	0	227.27744	133.07471	27.133842	27.133842	121.33658	0	1.176	-1.176	1.176	-1.176	0.15561225	0.24744898	0.89334655	0.5230692	0.10665345	0.10665345	0.4769308	0	227.27744	133.07471	27.133842	27.133842	121.33658	0	0.15561225	0.24744898	14.0625	6.6666665	4.8166351	11.725248	5.4861288	3.9247515	4.0203891	33.548721	15.891277	6.5800867	3	0	0	1	8	36.554882	0	0	9.4210396	167.92793	30.316141	0	2.4683001	0	32.020199	47.724434	0	0	16.663008	0	73.627838	0	115.36287	6.72857	47.724434	16.663008	0	0	23.700081	70.572739	14.131969	112.60612	58.529999	0.92136687	254.41129	307.28802	2.1029999	2.6760578	-128.62706	-686.89282	-1.45069	-8.9410105	8.9410105	-0.87392998	42.12991	7.734704	-0.76928037	26.944979	0.016943233	-0.66047484	0.48271421	1.7976147	2.6139657	5.1529555	27.714258	3.1015573	-128.65462	-682.64362	-7.72926	-8.9542198	8.9542198	-0.81841999	0.52103823	4395.8623	3.9403331	2.4689288	-118.66962	-672.68243	-7.23878	-8.8823099	8.8823099	-1.00413	467.91583	205.21892	217.13326	416.4245	51.491329	241.33745	255.34871	11.914334	14.011257	0.43858084	0.46404341	0.889956	0.110044	0.51577109	0.54571503	264.84515	1.2427983	0.026260365	3.1489794	1.7047181	0.51029372	227.8125
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[nH0]1(c2ccccc2c(C)c1C)c1ccccc1	131.5	8	0.5	1	4	2.6628323	8.8269596	876	53	21	51	88.476059	1.7348248	18	7	0.13207547	22	53	3	7	0.13207547	28	0	17.536411	12.850853	9.5534267	6.8927345	0	450.40698	33	0	22	0	0	0	4	7	0	0	35	24.283728	14.974327	15.628805	9.5873537	0	0.3442024	6.129283	170	0.00000000867	2.7623026	-2.7623026	0.11356085	0.12648761	41.199959	90.212708	0	0	18.782692	6.6995511	13.399102	76.468605	73.529427	0	0	0	101.79314	7.7675405	0.65466768	0.60383171	0.25487959	0.34533229	0.39616826	0.090452716	281.41071	259.55872	109.56068	148.44203	170.29401	38.881344	2.763	-2.7609999	2.763	-2.7609999	0.11364459	0.12640348	0.65466768	0.60383171	0.25487959	0.34533229	0.39616826	0.090452716	281.41071	259.55872	109.56068	148.44203	170.29401	38.881344	0.11364459	0.12640348	27.585306	12.3008	6.4156828	18.975868	8.3544941	4.3170543	4.8040538	60.736275	25.425726	11.658846	1	0	0	1	18	0	0	0	0	249.21152	150.44897	13.566921	5.36414	25.385227	23.155941	0	152.80502	5.9423227	0	0	201.54887	0	80.165703	12.0819	21.256849	27.284319	152.80502	11.185751	15.744092	194.07503	0	66.652031	162.62	0.82076639	429.85272	548.76392	6.4070001	1.2514392	-265.52716	-2015.9584	82.310966	-8.1545801	8.1545801	-2.53843	93.035149	12.824089	-17.538164	50.904457	0.133536	-14.547709	2.2890229	7.0695357	10.699505	19.81451	68.442619	1.5655756	-266.16699	-1996.2834	93.955811	-8.31394	8.31394	-2.67189	0.23957297	11466.492	5.045599	1.8578194	-241.92813	-1976.973	13.71594	-8.1366596	8.1366596	-2.55282	697.27734	332.64078	364.63654	453.72797	243.54935	919.08643	1006.7615	31.995777	87.675056	0.47705662	0.52294338	0.6507138	0.3492862	1.3181075	1.4438466	447.39471	1.1321648	0.055176325	4.5596671	2.0565624	1.0710495	397.82812
0	O=C(OCC)C(C)C(=O)CC(O)CC1CC=C(C)C1(C)C	131.89999	12	0.5	1	6	3.3519695	8.4718866	1025	31	0	49	63.027977	1.2862853	28	14	0.2857143	0	49	3	14	0.2857143	46	0	13.809787	12.137828	7.7431989	6.5839524	1	296.40698	21	0	17	0	0	0	0	4	0	0	21	16.206743	12.499636	9.6956129	7.0553141	0	0.45371634	5.3923173	102	2.4484291	1.7550536	-1.7550536	0.15510117	0.22299026	106.80519	36.917767	8.458519	0	10.324173	14.708499	0	73.64566	51.958797	0	0	0	27.133842	10.271297	0.81648016	0.4791247	0.10994276	0.18351986	0.52087533	0.073577084	277.78595	163.0096	37.40514	62.437809	177.21414	25.032671	1.753	-1.756	1.753	-1.756	0.15516257	0.22266515	0.81648016	0.4791247	0.10994276	0.18351986	0.52087533	0.073577084	277.78595	163.0096	37.40514	62.437809	177.21414	25.032671	0.15516257	0.22266515	19.047619	8.0222225	5	16.730339	6.9980006	4.3386893	5.5751872	51.798203	34.441795	8.2987232	3	0	0	1	15	27.133842	0	0	0	247.41884	25.670774	13.566921	2.8882	25.385227	13.433075	65.19297	20.926258	8.8215923	3.185575	0	17.643185	56.605217	166.63008	8.1689796	58.724319	25.385227	8.8215923	9.6542244	0	74.248398	34.359333	166.63008	63.599998	0.6878221	340.22375	430.93555	1.895	1.1378567	-166.75723	-1199.4932	-198.04813	-9.2253199	9.2253199	0.3497	40.06797	11.542679	-4.1103091	24.356659	0.031354189	-1.1096081	0.10227608	4.5328326	1.4813281	-0.49783149	28.466969	0.83536577	-167.39418	-1183.9485	-167.94995	-9.6576796	9.6576796	0.41191	0.54002905	4952.2803	4.0875058	1.4419768	-157.07646	-1183.7043	-193.24573	-9.3413801	9.3413801	0.13422	587.53326	412.65744	174.87582	510.47415	77.059128	723.38849	307.08194	237.78162	416.30655	0.70235586	0.29764414	0.86884296	0.13115704	1.2312299	0.52266312	360.81561	0.93929726	0.090935394	3.9271648	1.7280637	1.1842561	315.5625
0	O=C1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1	132	10	0.5	1	5	2.9431849	8.50912	802	44	0	49	57.804222	1.179678	28	2	0.03846154	0	52	2	2	0.03846154	50	0	13.489859	12.673362	8.9999485	8.5917006	0	288.431	21	0	19	0	0	0	0	2	0	0	24	14.828063	12.828063	9.9491606	8.7944603	0	0.49641782	5.5849624	126	1.6242856	1.1216675	-1.1216675	0.12434267	0.26514149	145.53474	0	16.917038	0	0	0	0	52.207878	37.495354	0	0	0	27.133842	0	0.90284669	0.41833776	0.097153328	0.097153328	0.58166224	0	252.15501	116.83707	27.133842	27.133842	162.45178	0	1.12	-1.12	1.12	-1.12	0.12410714	0.26517856	0.90284669	0.41833776	0.097153328	0.097153328	0.58166224	0	252.15501	116.83707	27.133842	27.133842	162.45178	0	0.12410714	0.26517856	14.583333	4.7468772	1.9262782	13.329416	4.318254	1.7460001	2.740943	53.714203	32.525795	8.3123446	2	0	0	0	17	27.133842	0	0	0	209.92751	16.917038	0	4.1673002	0	11.375222	47.724434	0	17.643185	0	0	0	169.81564	66.652031	8.1740999	47.724434	0	17.643185	0	0	169.81564	11.375222	66.652031	34.139999	0.67894268	279.28885	424.82376	3.043	1.6473218	-150.07748	-1221.5035	-111.96555	-10.14425	10.14425	0.85358	82.071777	22.301302	-0.81879556	38.769917	0.23631856	-5.7331638	0.21483469	7.9804797	0.019165613	12.568926	39.588715	1.5039445	-150.50487	-1203.6874	-66.549118	-10.49711	10.49711	0.64875001	0.30546269	3364.5513	3.4154081	1.5906395	-141.89453	-1205.3711	-111.71708	-10.37956	10.37956	0.77669001	488.37955	367.13675	121.24278	420.60117	67.778381	411.19318	135.79192	245.89397	275.40125	0.75174475	0.24825525	0.8612178	0.1387822	0.84195411	0.27804589	315.74481	0.95354015	0.18419416	2.8499529	1.5395288	1.2231385	302.48438
0	O=C1C=CC2=CC(=O)C=CC2=C1	132	7	0.42857143	0.75	4	2.4399483	6.859551	186	16	0	18	24.329594	1.3516442	6	0	0	0	19	6	0	0	13	0	6.2805982	5.4641018	3.634316	3.2260678	1	158.15599	12	0	10	0	0	0	0	2	0	0	13	8.552042	6.5520415	5.7540202	4.5993195	0	0.68129086	4.7004399	62	1.9699967	0.7476173	-0.7476173	0.24019475	0.3850728	0	25.592316	0	16.917038	0	0	0	53.436695	24.509808	0	0	0	27.133842	0	0.81615353	0.71197611	0.18384644	0.18384644	0.28802386	0	120.45586	105.08035	27.133842	27.133842	42.509354	0	0.74800003	-0.74599999	0.74800003	-0.74599999	0.24064171	0.38605899	0.81615353	0.71197611	0.18384644	0.18384644	0.28802386	0	120.45586	105.08035	27.133842	27.133842	42.509354	0	0.24064171	0.38605899	8.5917158	3.3950617	1.8595041	5.3706241	2.019033	1.062784	0.90362221	23.204758	8.4752417	4.4640346	2	0	0	0	8	27.133842	0	0	0	99.268044	16.917038	0	1.117	0	11.375222	47.724434	0	0	6.37115	0	105.85911	0	0	4.4460001	47.724434	0	0	6.37115	0	105.85911	11.375222	0	34.139999	0.75619709	147.58971	209.14653	1.108	0.057853263	-86.789917	-402.48627	3.05969	-9.8083897	9.8083897	-2.1756001	30.659357	7.6544008	-1.5658329	19.424633	0.00000216	-8.2669268	-0.57037711	1.3666637	0.088836819	2.7840333	20.990467	0.022583179	-86.958366	-401.13663	-7.07446	-9.6269598	9.6269598	-1.94288	0.000066	999.73444	2.5141981	0.020639768	-80.762932	-392.94611	-4.46174	-9.77353	9.77353	-2.1723299	328.95609	144.24184	184.71425	255.22852	73.72757	107.8929	137.79683	40.472408	29.903933	0.43848357	0.5615164	0.77587414	0.22412588	0.3279857	0.41889125	167.25301	1.0104805	0.00000000937	2.1539578	1.5529294	0.000208541	156.51562
0	O=C(Nc1ccc(cc1)CCCCCCCC)c1ccc(OC)cc1	132	19	0.47368422	0.89999998	10	3.9286623	8.9203749	1992	32	12	54	69.774979	1.2921293	29	13	0.23636363	12	55	1	13	0.23636363	42	0	15.385046	14.068549	9.2698908	7.9533944	0	339.479	25	0	22	0	0	0	1	2	0	0	26	17.907566	15.493353	12.223877	9.7146749	0	0.41335541	5.7004399	116	1.5313032	1.7398882	-1.7398882	0.14732102	0.19996223	106.41731	55.377766	0	8.6190128	0	12.949531	0	93.140587	86.764053	0	0	0	13.566921	2.6406472	0.92316478	0.5167976	0.042710409	0.076835193	0.48320237	0.034124784	350.31873	196.11221	16.207567	29.157099	183.36362	12.949531	1.743	-1.74	1.743	-1.74	0.14687321	0.2	0.92316478	0.5167976	0.042710409	0.076835193	0.48320237	0.034124784	350.31873	196.11221	16.207567	29.157099	183.36362	12.949531	0.14687321	0.2	21.301775	12.398438	8.0443211	16.779224	9.6624584	6.2191262	6.4851422	60.760998	35.237003	10.498836	1	0	0	1	19	13.566921	0	0	5.6825762	306.61139	30.611359	0	5.8504701	10.999887	23.269535	0	0	30.233366	54.252274	0	141.14548	113.21043	41.326191	10.44692	23.862217	10.999887	0	11.614578	20.767498	273.2243	5.2587838	68.709885	38.330002	0.65756994	379.47583	516.26294	6.2399998	2.9131327	-176.26642	-1245.5723	-72.514236	-8.5205402	8.5205402	-0.24676	59.062321	13.019032	-1.8455849	50.195171	0.031057315	-0.91102451	1.1550412	4.4969063	1.5174359	-9.8348885	52.040756	3.4273832	-176.74181	-1233.3417	-58.902	-8.6733198	8.6733198	-0.26829001	0.23483878	13643.589	6.3395414	2.8297679	-164.95796	-1225.0554	-67.570862	-8.5061703	8.5061703	-0.34208	713.02032	500.69308	212.32727	672.13519	40.885147	872.70801	369.44946	288.36581	503.25858	0.7022143	0.2977857	0.9426592	0.057340786	1.2239594	0.51814717	422.56052	0.9196468	0.009129113	6.7461243	1.3457532	0.64456779	369.14062
0	ClCc1cc(C)c(cc1C)CCl	132	7	0.42857143	0.75	4	2.4529436	6.8705773	192	17	6	24	31.800268	1.3250113	12	4	0.16666667	6	24	0	4	0.16666667	18	0	8.8367014	6.5689139	4.9653749	3.3618073	1	203.112	12	0	10	2	0	0	0	0	0	0	12	9.1378279	7.1378284	5.6850705	4.2708569	0	0.65002245	4.5849624	56	2.5256176	0.57843179	-0.57843179	0.10778102	0.2081279	64.678902	8.5307722	0	0	0	0	0	46.329514	24.509808	59.163895	0	0	0	0	1	0.63973904	0	0	0.36026096	0	203.21289	130.00322	0	0	73.209671	0	0.57999998	-0.57800001	0.57999998	-0.57800001	0.10689655	0.20761245	1	0.63973904	0	0	0.36026096	0	203.21289	130.00322	0	0	73.209671	0	0.10689655	0.20761245	10.083333	4.296875	2.25	10.439736	4.4636922	2.3434997	3.8833141	29.961515	13.958484	5.5210567	0	0	0	0	12	0	0	0	0	194.67134	0	0	4.3138399	0	0	0	0	12.7423	0	0	35.286369	0	183.31619	5.5440001	0	0	0	12.7423	0	73.653244	0	144.94931	0	0.78573751	203.21289	258.49854	4.0240002	0.019899748	-95.139412	-475.95102	-21.45908	-9.3378	9.3378	-0.25143	27.635319	1.4645807	-0.061547268	22.145201	0.007779702	-0.91069353	0.17516118	2.9879215	0.016889522	0.85467476	22.206747	0.013379089	-93.612724	-469.82199	-21.20517	-9.6366997	9.6366997	-0.80848998	0.000582939	1769.9026	2.9519358	0.016248077	-86.90255	-465.22812	-16.75774	-9.4070597	9.4070597	-0.35438001	395.01074	191.1548	203.85594	395.01074	0	110.86979	117.82874	12.701138	6.9589481	0.48392305	0.51607698	1	0	0.28067538	0.29829249	224.63374	1.0398502	0.072530515	2.3418758	1.6854825	0.63070202	195.32812
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1	132	15	0.46666667	0.875	8	3.6244776	9.9984179	3578	62	27	51	85.572487	1.6778919	16	6	0.10909091	28	55	2	6	0.10909091	25	0	18.806267	14.237604	11.925364	8.2974348	0	484.48798	35	0	26	0	0	0	2	6	0	1	39	24.578775	17.087212	16.85821	11.898979	0	0.34185782	6.2854023	192	1.3411002	2.8786597	-2.8786597	0.11715234	0.16195646	53.436695	72.274208	0	0	8.458519	26.042223	4.1846013	41.181789	127.6922	0	0	0	47.497971	37.918884	0.703592	0.60735297	0.20401119	0.296408	0.39264706	0.092396796	294.5849	254.29083	85.416855	124.1022	164.39626	38.685345	2.878	-2.8759999	2.878	-2.8759999	0.1170952	0.16203059	0.703592	0.60735297	0.20401119	0.296408	0.39264706	0.092396796	294.5849	254.29083	85.416855	124.1022	164.39626	38.685345	0.1170952	0.16203059	26.60092	11.396122	5.5785933	18.837511	7.9819345	3.8762329	4.2959933	66.340691	28.097313	13.041771	4	0	0	0	23	56.468704	0	0	0	274.1673	76.662346	0	5.4668002	0	80.541512	6.8792672	50.935009	29.804539	12.835588	0	296.07129	0	2.7567475	12.78677	88.853638	19.596598	54.036476	5.9423227	16.537073	282.29095	5.6876111	6.8792672	123.06	0.81851876	418.68707	591.9082	5.592	6.315865	-263.25165	-2121.8286	68.04213	-9.0907402	9.0907402	-1.7536401	88.88768	13.083336	-7.6786981	61.762875	0.1176422	-13.065252	-0.20672736	6.9880643	1.4332405	7.1424866	69.441574	7.2437305	-265.00937	-2095.5295	175.04543	-8.9461899	8.9461899	-1.87194	2.0467191	11504.612	4.8729782	6.2058187	-242.44542	-2071.8218	44.78973	-9.1512003	9.1512003	-1.74979	712.5481	349.21359	363.3345	546.71698	165.83115	1005.0367	1044.9501	14.120898	39.913277	0.49009126	0.50990874	0.76727027	0.23272975	1.4104826	1.4664975	453.24582	1.1359209	0.05763638	4.5422769	2.4167638	1.0904907	426.51562
0	O=C(C)C(=CNc1ccccc1)Cc1ccccc1	132	11	0.45454547	0.83333331	6	3.2291317	8.1885481	784	23	12	36	47.143562	1.3095434	17	6	0.16216215	12	37	2	7	0.1891892	23	0	10.966208	10.05796	6.3099484	5.5671492	0	251.32899	19	0	17	0	0	0	1	1	0	0	20	13.501789	11.794683	9.2540197	7.7684216	0	0.5023343	5.321928	90	1.7225688	1.1830933	-1.1830933	0.13305053	0.24735697	38.936333	46.919247	8.6190128	8.458519	0	0	0	62.211941	98.03923	0	0	0	13.703812	0	0.95050776	0.62825012	0.04949224	0.04949224	0.37174988	0	263.1843	173.95499	13.703812	13.703812	102.93311	0	1.183	-1.183	1.183	-1.183	0.13271344	0.2476754	0.95050776	0.62825012	0.04949224	0.04949224	0.37174988	0	263.1843	173.95499	13.703812	13.703812	102.93311	0	0.13271344	0.2476754	15.39	8.3232002	5.4791913	10.64176	5.6256971	3.6377549	3.1509113	43.157482	20.202518	7.93894	1	0	0	1	15	13.566921	0	0	5.6825762	228.01848	15.158071	0	3.81407	0	23.698362	23.862217	0	3.185575	22.05398	0	193.64619	0	36.082764	7.89747	23.862217	0	0	6.37115	20.767498	212.5146	5.6876111	33.326015	29.1	0.66567701	276.88809	377.55396	3.2520001	3.2146156	-127.35388	-829.78174	25.94442	-8.3719397	8.3719397	-0.026219999	54.183052	6.5759835	-0.39735463	36.133331	0.046978608	-2.8663428	0.29135102	3.2387924	0.23917915	7.8966126	36.530685	2.7717922	-127.56863	-823.30377	32.50259	-8.5103502	8.5103502	-0.12307	0.52779466	3568.3145	3.7679944	3.2919009	-118.43072	-812.95715	20.629311	-8.4714899	8.4714899	-0.13041	510.75101	292.99713	217.75389	480.4986	30.252424	346.6156	257.60284	75.243225	89.012733	0.57365942	0.42634061	0.94076872	0.059231255	0.67863905	0.50436091	302.05795	0.92220247	0.081631832	3.5810478	1.5935521	1.0231514	272.53125
0	O=C(OC)C=Cc1cccc(c1)C=CC(=O)OC	132	12	0.5	1	6	3.33393	8.006197	725	21	6	32	45.394062	1.4185644	14	8	0.25	6	32	4	10	0.3125	22	0	10.251796	8.6188021	5.2757277	3.6427345	0	246.26199	18	0	14	0	0	0	0	4	0	0	18	13.380469	9.9662552	8.6513968	5.2659864	0	0.50325835	5.1699252	80	2.2051139	1.5137752	-1.5137752	0.18915993	0.20821892	74.505119	59.715405	0	0	0	29.416998	0	41.181789	36.764713	0	0	0	27.133842	5.0075121	0.77510905	0.40218359	0.1174219	0.22489092	0.59781641	0.10746902	212.16702	110.08786	32.141354	61.558353	163.63753	29.416998	1.513	-1.5140001	1.513	-1.5140001	0.18902843	0.20805812	0.77510905	0.40218359	0.1174219	0.22489092	0.59781641	0.10746902	212.16702	110.08786	32.141354	61.558353	163.63753	29.416998	0.18902843	0.20805812	16.055555	8.9917355	6.6666665	11.330127	6.2025433	4.5215468	3.9042001	37.183102	21.052898	6.9185371	2	0	0	0	12	27.133842	0	0	0	202.20189	34.424511	0	2.059	0	15.490929	69.724205	0	6.37115	70.767738	0	105.85911	35.286369	0	6.8541999	69.724205	0	0	6.37115	0	105.85911	50.777298	70.767738	52.599998	0.73252934	273.72537	336.18039	3.1129999	0.76082325	-141.63139	-777.55267	-115.98968	-9.6542301	9.6542301	-0.90645999	47.503239	8.7856884	-2.7859159	31.112288	0.023769656	-3.0883391	0.40750822	1.9208864	0.20066033	5.2530999	33.898205	0.90956366	-142.04558	-771.08319	-110.22825	-9.5708199	9.5708199	-0.78555	0.13824458	4609.5518	4.3264394	0.95909387	-132.17708	-763.35413	-109.83318	-9.6951599	9.6951599	-0.94387001	511.8078	352.21552	159.59227	415.04099	96.766808	532.9021	241.62271	192.62326	291.27939	0.68817931	0.31182072	0.81093132	0.18906865	1.0412153	0.47209656	288.77814	0.98937649	0.020184113	4.1675	1.8645881	0.59208006	248.90625
0	O=C(O)C(C)(Cc1ccccc1)C(=O)O	132	7	0.42857143	0.75	4	2.6847837	7.5308375	360	22	6	27	39.308666	1.4558765	12	7	0.25925925	6	27	2	7	0.25925925	19	0	8.3047819	6.5938582	4.4732523	3.6177905	0	208.213	15	0	11	0	0	0	0	4	0	0	15	11.474691	7.4746914	6.9650497	4.6556487	0	0.56650949	4.9068904	72	2.5882878	1.581525	-1.581525	0.17423381	0.2089548	21.326929	21.326929	0	0	20.648346	29.416998	0	29.65753	61.274521	0	0	0	27.133842	15.535081	0.59025186	0.59031844	0.18853344	0.40974811	0.40968156	0.22121467	133.58591	133.60097	42.668922	92.734268	92.7192	50.065342	1.581	-1.5829999	1.581	-1.5829999	0.17457305	0.20846494	0.59025186	0.59031844	0.18853344	0.40974811	0.40968156	0.22121467	133.58591	133.60097	42.668922	92.734268	92.7192	50.065342	0.17457305	0.20846494	13.066667	5.3650794	3.2256	9.6408052	3.8639636	2.2773426	2.483448	30.569515	15.034484	5.5016642	4	0	0	4	9	0	0	0	0	126.46796	29.416998	54.267685	1.40457	0	15.490929	47.724434	50.770454	3.185575	18.868406	0	88.215919	0	33.326015	5.3524599	47.724434	0	50.770454	3.185575	0	107.08433	15.490929	33.326015	74.599998	0.76996744	226.32018	270.41791	2.1270001	4.0878468	-123.84331	-698.4657	-157.17909	-9.8722	9.8722	-0.00426	37.895504	4.5534186	-4.3620648	29.756943	0.000737573	-6.0277858	0.41416779	3.5940893	4.1526489	-0.42385289	34.119007	3.8723228	-124.22446	-691.24573	-135.56192	-9.7325401	9.7325401	-0.23872	0.76530975	1394.5074	2.5879538	4.4592094	-115.51173	-686.12872	-162.25487	-9.9798002	9.9798002	-0.13784	378.36398	195.83406	182.52992	249.34209	129.02188	309.61365	288.94485	13.304138	20.668781	0.51758116	0.48241886	0.65900064	0.34099939	0.81829578	0.76366907	218.4281	1.0591028	0.20045426	2.3320398	1.3762406	1.0441036	196.59375
0	O=C(Nc1ccc(OC)cc1)CNc1ccc(OC)cc1	132	15	0.46666667	0.875	8	3.601624	8.4298038	1150	27	12	39	60.31715	1.5465935	18	9	0.22499999	12	40	1	9	0.22499999	27	0	12.050653	9.8259087	6.5287104	3.9962878	0	286.33099	21	0	16	0	0	0	2	3	0	0	22	15.07914	11.250712	10.20704	5.6742344	0	0.46827638	5.4594316	100	1.5708524	1.8461676	-1.8461676	0.12968554	0.18845046	63.394417	98.355537	8.6190128	8.6190128	12.949531	0	0	98.03923	0	0	0	0	13.703812	5.1444035	0.89703637	0.37849092	0.061032034	0.10296366	0.62150908	0.041931622	277.02722	116.88744	18.848215	31.797747	191.93752	12.949531	1.846	-1.845	1.846	-1.845	0.12946913	0.18861789	0.89703637	0.37849092	0.061032034	0.10296366	0.62150908	0.041931622	277.02722	116.88744	18.848215	31.797747	191.93752	12.949531	0.12946913	0.18861789	17.355371	9.2091837	5.9504132	13.012812	6.7974005	4.3392677	4.2120614	44.768272	25.787725	8.2061224	1	0	0	2	11	13.566921	0	0	11.365152	218.08432	48.273186	0	2.7544	21.999775	41.280285	23.862217	18.439579	0	70.767738	0	141.14548	0	16.000351	8.3107405	23.862217	21.999775	0	10.486856	41.534996	141.14548	23.698362	70.767738	59.59	0.72189796	308.82495	396.63638	2.2460001	3.0847933	-159.16034	-982.36548	-51.85614	-8.1849403	8.1849403	0.19069	77.698441	22.306488	-2.1523161	45.072399	0.000556089	-5.3519411	1.07294	3.82567	0.40524241	5.4203854	47.224716	2.9671948	-159.57536	-975.84808	-47.54789	-8.4063702	8.4063702	0.12326	0.53742009	7347.9673	5.0658164	3.0356975	-146.4651	-962.05847	-58.53503	-8.3530397	8.3530397	0.11276	571.82544	399.64111	172.18431	513.73633	58.089088	737.73749	317.68005	227.4568	420.05743	0.69888657	0.30111343	0.89841467	0.10158536	1.2901447	0.55555427	322.36795	0.9723646	0.004386721	5.3532023	1.2638934	0.35455504	294.46875
0	O=C(OCC1OC(OC(C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)C#N)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C	132	13	0.46153846	0.85714287	7	3.5668929	10.917418	7294	69	0	84	134.5403	1.6016703	37	32	0.38095239	0	84	8	32	0.38095239	75	1	26.90605	19.110367	13.862471	7.4385052	1	675.59296	47	0	28	0	0	0	1	18	0	0	47	36.007343	19.936275	21.851259	8.1768799	0	0.25387844	6.5545888	222	3.9055567	5.446393	-5.446393	0.047796153	0.06250684	252.35068	105.65211	34.334503	16.059837	0	117.66799	0	0	0	0	17.742489	0	111.03912	22.533806	0.62909931	0.22338317	0.19719037	0.37090069	0.77661681	0.17371033	426.13962	151.31541	133.57292	251.24092	526.06512	117.66799	5.4419999	-5.4450002	5.4419999	-5.4450002	0.047776554	0.062442608	0.62909931	0.22338317	0.19719037	0.37090069	0.77661681	0.17371033	426.13962	151.31541	133.57292	251.24092	526.06512	117.66799	0.047776554	0.062442608	45.021278	22.741699	17.179012	37.136185	18.676502	14.06436	14.756894	89.487343	67.932655	15.46259	11	0	0	0	20	131.28537	0	0	0	382.0607	137.69804	0	-0.66351599	0	61.963715	361.1723	89.513618	0	0	0	0	0	266.60812	14.5737	300.89661	31.059357	0	76.877441	0	0	103.81623	266.60812	252.64999	0.84337127	677.38055	801.06238	-2.1498201	3.6358027	-436.67554	-4638.5273	-710.69904	-10.31029	10.31029	0.60676003	110.89204	45.379219	-13.75738	39.171806	0.12927903	-1.914583	1.2862717	7.6326542	2.450587	17.292812	52.929188	2.3567545	-438.35849	-4501.897	-636.22015	-10.78535	10.78535	0.48120001	0.85339934	14179.268	4.5812535	3.3188958	-404.8595	-4551.8755	-689.67102	-10.54549	10.54549	0.57885998	882.78137	642.99774	239.78366	629.61499	253.1664	3499.1936	1305.6219	403.21408	2193.5715	0.7283771	0.27162293	0.71321732	0.28678265	3.9638281	1.4789867	674.96899	1.1389798	0.25680602	3.7662883	2.6520894	1.9086055	593.15625
0	[Si](OC(C)CC1Oc2c3ccccc3c3OC4CC(=O)OC4c3c2C(=O)C1)(C)(C)C(C)(C)C	132.10001	14	0.5	1	7	3.6011291	9.8050833	3059	62	10	65	93.732697	1.4420415	32	11	0.1594203	11	69	2	11	0.1594203	56	0	21.189611	17.240122	14.692611	8.3668089	1	468.621	33	0	26	0	0	0	0	6	0	0	37	23.706377	18.377951	15.459329	9.8433371	0	0.35823497	6.2094536	192	1.331537	2.4482062	-2.4482062	0.10840647	0.14478935	126.39751	71.759834	19.402077	8.458519	0	14.708499	0	58.71682	105.26265	0	0	0	27.133842	12.259272	0.87817669	0.45794421	0.088703446	0.12182331	0.54205579	0.033119865	389.99741	203.37259	39.393112	54.101612	240.72644	14.708499	2.4419999	-2.4460001	2.4419999	-2.4460001	0.10851761	0.14472608	0.87817669	0.45794421	0.088703446	0.12182331	0.54205579	0.033119865	389.99741	203.37259	39.393112	54.101612	240.72644	14.708499	0.10851761	0.14472608	24.68371	8.8342428	4.3895745	22.173321	7.9081445	3.9194613	5.3136315	77.289375	59.042625	13.218698	3	0	0	0	23	31.881845	0	0	0	341.84439	47.595325	0	5.8185	21.999775	32.275589	59.682335	0	30.233366	0	0	75.718666	63.073864	200.89792	12.76495	64.138603	21.999775	0	42.732601	5.1459289	127.17796	13.433075	209.25357	71.059998	0.74003428	444.09903	633.24225	4.5089998	4.9270592	-250.51926	-2241.0212	-241.35928	-8.4768696	8.4768696	-0.83139998	72.966637	29.220871	-5.2742743	45.916058	0.13545588	-2.6539638	-33.898849	27.81715	0.20520888	3.775949	51.190331	4.7552505	-251.52728	-2217.6816	-256.89957	-8.4756699	8.4756699	-0.96307999	0.77620363	9636.7656	4.5347648	4.4450908	-234.64363	-2202.561	-269.67719	-8.5552702	8.5552702	-0.86278999	730.01782	497.27136	232.74648	638.5722	91.445625	1214.3367	569.29791	264.52487	645.03876	0.68117702	0.31882301	0.87473506	0.12526491	1.6634343	0.77984107	502.50055	1.0237837	0.17718692	4.0449362	2.1899469	1.7026583	457.73438
0	O=C(O)C1CCc2cc(OC)ccc2C1C	132.5	9	0.44444445	0.80000001	5	2.8320937	7.6974301	423	26	6	32	43.139397	1.3481061	16	5	0.15151516	6	33	1	5	0.15151516	26	0	9.5646753	8.3009653	5.5279727	4.4878693	0	220.26799	16	0	13	0	0	0	0	3	0	0	17	11.706742	8.9996357	7.630229	5.3601732	0	0.56510133	5.0874629	82	2.0039852	1.2684549	-1.2684549	0.2075627	0.27427343	63.386131	34.050835	0	0	10.324173	14.708499	0	46.329514	31.002581	0	0	0	13.566921	10.271297	0.78147513	0.45238033	0.10659195	0.21852486	0.5476197	0.11193292	174.76906	101.17031	23.838217	48.870888	122.46964	25.032671	1.2690001	-1.2690001	1.2690001	-1.2690001	0.20724981	0.27423167	0.78147513	0.45238033	0.10659195	0.21852486	0.5476197	0.11193292	174.76906	101.17031	23.838217	48.870888	122.46964	25.032671	0.20724981	0.27423167	12.456747	5.1041665	2.4882812	10.003442	4.0340548	1.9431276	2.5221519	35.954689	20.365313	6.1775484	2	0	0	2	11	0	0	0	0	152.94351	25.670774	27.133842	2.4456699	10.999887	7.7454643	23.862217	25.385227	10.781946	54.252274	4.4107962	52.929554	18.868406	38.569443	6.0855799	23.862217	10.999887	29.796022	16.025373	0	90.666367	7.7454643	68.709885	46.529999	0.71902984	223.63995	306.34055	2.3269999	4.5524549	-123.44677	-758.84711	-121.72254	-9.1940899	9.1940899	0.022949999	46.196842	12.164608	-1.7475055	32.930714	0.006969208	-4.536963	0.55270582	4.000999	0.3338232	-3.4591537	34.678219	4.5669227	-123.82931	-749.69586	-109.14324	-9.1757097	9.1757097	-0.30188999	0.5746401	1889.2866	2.9286888	4.4614844	-115.72293	-745.84735	-120.37734	-9.3025999	9.3025999	-0.086450003	417.61157	283.09305	134.51852	336.22626	81.38533	359.24509	170.70399	148.57454	188.54109	0.67788607	0.32211396	0.80511719	0.19488284	0.86023736	0.4087626	243.77325	1.0257696	0.13311617	2.6796052	1.5644757	0.9776563	214.73438
0	O=C1Oc2ccccc2C(N)=C1CN(CC)CC	132.5	9	0.44444445	0.80000001	5	2.9294293	8.0572023	588	29	6	36	53.75568	1.4932134	18	7	0.1891892	6	37	2	7	0.1891892	29	0	10.771782	8.9307213	6.1948481	4.3451171	0	246.31	18	0	14	0	0	0	2	2	0	0	19	13.120955	9.8364992	8.6682339	5.4722919	0	0.52150291	5.2479277	90	2.01952	1.4455124	-1.4455124	0.20583512	0.20844233	73.285049	27.728603	17.238026	0	0	14.708499	0	38.639553	74.260063	0	0	0	16.070677	6.6511192	0.86063713	0.50495428	0.084599234	0.13936284	0.49504575	0.054763615	231.15129	135.62141	22.721796	37.430294	132.96017	14.708499	1.444	-1.444	1.444	-1.444	0.20637119	0.20844875	0.86063713	0.50495428	0.084599234	0.13936284	0.49504575	0.054763615	231.15129	135.62141	22.721796	37.430294	132.96017	14.708499	0.20637119	0.20844875	14.409972	6.43787	3.1346939	10.960145	4.8110681	2.3121321	2.9294446	40.446274	23.871725	7.0875363	2	0	0	1	11	13.566921	0	0	17.742489	187.36647	32.370327	0	1.6172	43.897076	10.869778	23.862217	55.318733	3.185575	3.185575	0	73.329483	0	71.895454	7.09724	23.862217	14.124202	0	11.614578	35.653934	70.572739	63.064198	66.652031	55.560001	0.70592105	268.5816	348.92004	2.1240001	6.3979578	-134.18681	-883.55072	-34.11496	-8.8917103	8.8917103	-0.65894997	55.960861	21.09955	1.5433352	39.338997	0.018761365	-2.3474574	1.0089447	3.6556604	0.41810769	-9.1610537	37.795662	5.3055134	-134.5589	-879.73883	-33.21563	-9.1048803	9.1048803	-0.90157002	0.8005017	2523.0862	3.2005529	5.6609707	-123.50362	-865.47034	-51.284229	-8.9688597	8.9688597	-0.85956001	469.77533	305.67661	164.09872	411.86258	57.912773	441.39703	236.95856	141.5779	204.43849	0.6506868	0.3493132	0.8767224	0.12327759	0.93959177	0.50440824	284.41388	0.95555794	0.13059387	3.2339475	1.3722948	1.1686766	257.76562
0	O=Cc1c(C)c(C)c(C)c(C)c1C	132.5	6	0.33333334	0.5	4	2.2806838	7.1425867	220	23	6	29	33.8619	1.1676517	16	6	0.20689656	6	29	1	6	0.20689656	22	0	8.9855986	8.5773506	4.5243773	4.2886753	1	176.259	13	0	12	0	0	0	0	1	0	0	13	10.171208	9.1712084	6.0021062	5.2949996	0	0.6193822	4.7004399	64	2.828357	0.69599247	-0.69599247	0.21655171	0.42483464	66.189331	0	4.2653861	18.504883	0	0	0	104.78108	0	0	0	0	13.566921	0	0.93455654	0.57088119	0.065443434	0.065443434	0.42911884	0	193.74069	118.34801	13.566921	13.566921	88.959602	0	0.69999999	-0.69700003	0.69999999	-0.69700003	0.21571429	0.42467719	0.93455654	0.57088119	0.065443434	0.065443434	0.42911884	0	193.74069	118.34801	13.566921	13.566921	88.959602	0	0.21571429	0.42467719	11.076923	4.0221605	1.7751479	8.4107523	2.9767253	1.2853034	1.9258846	32.590687	18.449312	5.5622759	1	0	0	0	12	13.566921	0	0	0	182.35196	0	0	3.0411999	0	0	20.14522	0	42.975666	0	0	0	0	166.63008	5.5514498	23.862217	0	0	19.113449	0	0	0	186.7753	17.07	0.63717932	207.3076	276.62384	3.3110001	3.0357089	-90.08741	-533.29828	-36.481468	-9.0296898	9.0296898	-0.12571999	49.840935	3.2854116	-0.24120584	35.526714	0.049778249	-1.5985503	0.79814285	5.6317439	0.037744645	4.5491447	35.767918	2.551831	-90.333054	-528.71045	-25.045271	-9.2969599	9.2969599	-0.25141001	0.52143747	1158.5321	2.563766	2.793901	-85.122276	-524.10217	-47.058609	-9.1266203	9.1266203	-0.10403	385.58154	251.31812	134.26343	356.8692	28.712336	175.92268	93.581604	117.05469	82.341072	0.65178978	0.34821022	0.92553496	0.074465021	0.45625287	0.24270251	220.74644	0.87041479	0.069366872	2.1657467	2.0809863	0.57040548	202.5
0	S=C(Nc1ccc(OC)cc1)c1ccccc1	132.5	11	0.45454547	0.83333331	6	3.1770048	7.8377218	578	22	12	30	45.798031	1.5266011	13	5	0.16129032	12	31	1	5	0.16129032	18	0	10.329145	8.1961527	5.7067957	3.9820509	0	243.33	17	0	14	0	0	0	1	1	0	1	18	12.087576	9.6733618	8.2920246	5.7828231	0	0.54234898	5.1699252	82	1.704529	1.1042302	-1.1042302	0.12015846	0.3150712	31.697208	59.64315	40.003525	0	0	0	0	59.903767	61.274521	0	0	0	0.13689101	2.503756	0.98965114	0.48525462	0.010348871	0.010348871	0.51474541	0	252.52217	123.81893	2.6406472	2.6406472	131.34389	0	1.103	-1.103	1.103	-1.103	0.12058023	0.31550318	0.98965114	0.48525462	0.010348871	0.010348871	0.51474541	0	252.52217	123.81893	2.6406472	2.6406472	131.34389	0	0.12058023	0.31550318	13.432098	6.8052931	4	10.387588	5.1710615	2.9969902	3.1596971	38.11031	17.927691	7.3634934	1	0	0	1	11	31.384512	0	0	5.6825762	180.14342	26.33744	0	3.2548001	10.999887	18.7241	0	0	3.185575	35.383869	0	158.78867	0	53.192204	7.4759698	0	10.999887	0	8.4290028	20.767498	158.78867	0.71334887	80.575897	53.349998	0.72808784	255.16283	334.20416	3.0039999	3.1138003	-116.7129	-691.16876	42.030979	-8.4021797	8.4021797	-0.56555998	70.636902	15.38455	-0.90810084	40.468182	0.033223085	-0.98243904	1.1696351	2.8799202	0.099610031	10.701387	41.376282	2.8191421	-118.38074	-691.01288	41.143299	-8.36378	8.36378	-0.44451001	0.42067745	3307.9946	3.6870971	4.1737962	-108.36662	-675.11548	47.51638	-8.5352602	8.5352602	-1.01468	486.75964	329.76422	156.99544	475.57932	11.18033	363.72992	173.16597	172.76877	190.56396	0.67746824	0.32253173	0.97703111	0.022968892	0.74724746	0.35575253	272.79517	1.004847	0.055308476	3.9370098	1.1470932	0.92589629	242.15625
0	O=C(O)C=Cc1occc1	132.5	6	0.5	1	3	2.4938562	6.2734694	133	7	5	16	24.083853	1.5052408	6	3	0.1875	5	16	2	4	0.25	9	0	5.1504617	3.8867514	2.7335827	1.8660254	0	138.12199	10	0	7	0	0	0	0	3	0	0	10	7.3973413	4.6902347	4.7876935	2.7247448	0	0.72192812	4.321928	44	2.049825	1.1050521	-1.1050521	0.25711176	0.41946372	12.254904	35.566429	12.723906	0	10.324173	14.708499	0	36.764713	0	0	0	0	13.566921	10.271297	0.66568196	0.41457504	0.16307348	0.33431801	0.58542496	0.17124455	97.309952	60.602928	23.838217	48.870888	85.577911	25.032671	1.107	-1.105	1.107	-1.105	0.25654924	0.41990951	0.66568196	0.41457504	0.16307348	0.33431801	0.58542496	0.17124455	97.309952	60.602928	23.838217	48.870888	85.577911	25.032671	0.25654924	0.41990951	8.1000004	4	3.1111112	5.2554688	2.4521484	1.8193359	1.2887189	18.726757	9.4332418	3.6278317	2	0	0	2	5	0	0	0	0	85.29245	25.670774	27.133842	1.3774	0	7.7454643	23.862217	25.385227	5.4488211	9.5073462	0	72.835983	17.643185	0	3.53778	33.369564	0	25.385227	5.4488211	0	72.835983	25.388649	0	50.439999	0.79535162	146.18083	173.66156	0.94199997	5.6029339	-84.057549	-338.56461	-65.802856	-9.37605	9.37605	-0.92812002	10.802922	4.0719914	-3.6358893	2.6892068	0.050013538	-6.6795044	-0.44741896	0.53811705	0.22475448	3.9010127	6.3250961	5.2344785	-84.354378	-337.50983	-81.609413	-9.2381296	9.2381296	-0.71055001	1.0192839	941.70135	2.61111	5.1829805	-78.122192	-330.5159	-75.926422	-9.4069796	9.4069796	-0.96126002	318.71262	193.01755	125.69506	205.65303	113.05959	213.67043	138.89305	67.322495	74.77739	0.60561627	0.3943837	0.64526165	0.35473835	0.67041725	0.435794	156.94397	1.0699356	0.025272727	2.4730031	1.1305416	0.39314315	129.09375
0	Clc1[nH0]c(c[nH0]c1)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F	132.5	10	0.5	1	5	3.2548938	8.894331	1342	36	12	30	63.326565	2.1108854	6	5	0.16129032	12	31	1	5	0.16129032	18	0	12.091107	6.8867512	6.4279766	3.059401	0	369.65198	24	0	13	1	6	0	3	1	0	0	25	18.120956	7.9996357	10.964364	4.1766701	0	0.42571631	5.643856	126	2.0196078	2.2191026	-2.2191026	0.18813749	0.14457358	6.6995511	59.23584	15.710309	8.6190128	0	12.949531	18.091003	36.764713	29.581947	0	71.451813	5.6825762	19.249496	0.13689101	0.80255139	0.5731284	0.088217363	0.1974486	0.4268716	0.10923124	228.06319	162.86743	25.068964	56.109501	121.30525	31.040535	2.2160001	-2.22	2.2160001	-2.22	0.1881769	0.14459459	0.80255139	0.5731284	0.088217363	0.1974486	0.4268716	0.10923124	228.06319	162.86743	25.068964	56.109501	121.30525	31.040535	0.1881769	0.14459459	20.313601	7.7091413	5.7619047	15.881789	5.9582205	4.41643	3.9428	36.504757	18.455242	7.2775512	3	0	0	1	16	24.932074	0	0	5.6825762	211.56635	35.35939	0	5.0692	0	56.840595	0	0	32.990112	0	15.519032	90.430046	0	131.66608	7.20152	23.862217	123.33174	15.519032	9.1278973	23.839277	87.358269	5.2587838	39.148643	54.880001	1.0523733	284.1727	351.25558	3.52705	5.1442146	-259.02606	-1401.4089	-269.86658	-9.7842398	9.7842398	-1.60113	51.978359	5.5387559	1.6830552	40.520344	0.00961964	-5.6058607	1.097193	3.6250505	0.50752717	1.1873966	38.837288	5.5065866	-256.78351	-1392.021	-265.0787	-10.03333	10.03333	-1.7122101	0.58520591	6635.23	4.2367368	5.2333422	-232.98416	-1349.8838	-288.21844	-9.6037598	9.6037598	-1.6486	525.23944	174.42004	350.81937	456.34158	68.89785	386.51483	778.81903	176.39932	392.3042	0.33207723	0.66792279	0.86882579	0.13117418	0.73588312	1.4827886	297.18652	1.3886088	0.012653208	3.5339863	1.9161507	0.39752567	266.20312
0	O=C1OC(=NC1=Cc1ccc(OC)c(OC)c1)c1ccccc1	132.5	13	0.46153846	0.85714287	7	3.439496	8.7329454	1286	34	12	38	57.759235	1.51998	15	6	0.15000001	12	40	3	7	0.175	25	0	12.77636	10.696153	7.0103989	4.7260675	0	309.32098	23	0	18	0	0	0	1	4	0	0	25	16.233841	12.405413	11.20704	6.7659864	0	0.45137304	5.643856	118	1.5022985	1.8487318	-1.8487318	0.17234103	0.18679895	52.203854	63.980789	23.61659	12.949531	0	0	14.708499	38.973251	73.529427	0	0	5.6825762	16.070677	5.0075121	0.86479884	0.45403695	0.087247424	0.13520116	0.54596305	0.047953736	265.25345	139.26344	26.760765	41.469265	167.45926	14.708499	1.849	-1.849	1.849	-1.849	0.17252569	0.18658735	0.86479884	0.45403695	0.087247424	0.13520116	0.54596305	0.047953736	265.25345	139.26344	26.760765	41.469265	167.45926	14.708499	0.17252569	0.18658735	17.811199	8.3927336	4.3456788	12.623818	5.8471775	2.9883082	3.2092915	45.989895	24.424105	8.6716156	2	0	0	0	13	19.249496	0	0	0	218.01039	58.785889	0	3.0483	21.999775	12.560065	34.862103	0	6.37115	90.310013	0	141.14548	17.643185	10.486856	8.6594	34.862103	38.785305	0	19.614754	0	141.14548	30.203249	70.767738	57.119999	0.74853349	306.72272	413.23599	3.6447401	5.4856086	-173.31239	-1116.9261	-40.23418	-8.6572504	8.6572504	-1.37567	84.655182	25.291445	2.3124747	49.931206	0.026967654	-3.6395607	0.75554466	3.5883324	1.1649331	5.061687	47.618732	5.1401711	-173.76424	-1109.0084	-68.160683	-8.6060896	8.6060896	-1.36879	0.84619844	5762.9175	4.3163486	4.6182675	-160.36685	-1094.9545	-55.997139	-8.73382	8.73382	-1.42106	565.3808	357.13348	208.24733	486.28754	79.093277	660.33984	385.04932	148.88617	275.29053	0.63166893	0.36833107	0.86010617	0.13989381	1.1679559	0.68104416	327.1091	1.0283384	0.009176703	4.3471522	1.9604052	0.41643593	300.79688
0	Clc1cc(CC(=O)c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	132.5	11	0.45454547	0.83333331	6	3.2241218	8.6366758	1063	34	12	31	58.138153	1.8754243	9	5	0.15625	12	32	3	5	0.15625	17	0	11.818121	7.7485585	6.4710722	4.522491	0	320.68799	22	0	14	1	0	0	2	5	0	0	23	16.275656	9.1209555	10.396754	6.2659864	0	0.4530769	5.523562	110	1.9870721	1.7146225	-1.7146225	0.1724547	0.17012925	21.649164	50.168674	4.5197463	8.458519	0	13.399102	0	12.254904	90.856468	0	0	0	81.429016	0	0.66460496	0.65269601	0.28800413	0.33539504	0.34730402	0.04739093	187.90747	184.54039	81.429016	94.828117	98.195206	13.399102	1.715	-1.714	1.715	-1.714	0.17259476	0.17036173	0.66460496	0.65269601	0.28800413	0.33539504	0.34730402	0.04739093	187.90747	184.54039	81.429016	94.828117	98.195206	13.399102	0.17259476	0.17036173	18.340265	8.203125	4.75	13.470915	5.9292951	3.3935251	3.6305921	39.031136	13.728863	7.8244424	1	0	0	0	14	13.566921	0	0	0	173.0428	89.719719	0	3.6080699	0	19.858843	0	101.87002	30.233366	18.868406	0	127.0029	0	44.66214	7.9577298	38.033447	0	101.87002	6.37115	9.014102	142.3707	5.6876111	39.148643	108.71	0.89667571	282.7356	357.64099	4.0409999	6.3259978	-186.39059	-1123.375	29.304399	-10.15662	10.15662	-1.77318	59.860088	7.8080072	-9.0086317	34.238205	0.038115587	-6.57727	1.7914399	3.90272	0.68166202	12.0816	43.246838	5.3437939	-185.93498	-1111.3807	46.921749	-9.9056797	9.9056797	-2.03215	1.3107539	4693.1973	3.8255427	6.0701137	-169.12131	-1094.9105	0.52181	-10.18681	10.18681	-1.82779	507.93091	187.92188	320.00903	334.88037	173.05055	322.28604	548.49548	132.08716	226.20946	0.36997527	0.63002473	0.65930295	0.34069702	0.6345076	1.0798624	298.21478	1.2461464	0.093525641	3.5427675	1.256704	1.0834478	257.34375
0	Clc1ccc(cc1)C(=NO)c1ccccc1	132.5	9	0.44444445	0.80000001	5	2.87918	7.7015262	442	22	12	26	40.886436	1.5725552	10	3	0.11111111	12	27	1	4	0.14814815	14	0	9.224473	7.1961522	5.2226043	4.2320509	0	231.68199	16	0	13	1	0	0	1	1	0	0	17	11.380469	8.6733618	7.8088617	6.1161566	0	0.56510133	5.0874629	78	1.8943249	0.96043622	-0.96043622	0.25679335	0.27635267	8.9368258	38.388474	6.6995511	0	10.324173	0	0	24.509808	115.36627	10.885262	0	0	11.166143	0	0.90502632	0.71561778	0.049347337	0.094973691	0.28438225	0.045626357	204.78619	161.92749	11.166143	21.490316	64.349022	10.324173	0.95899999	-0.95999998	0.95899999	-0.95999998	0.25755996	0.27604166	0.90502632	0.71561778	0.049347337	0.094973691	0.28438225	0.045626357	204.78619	161.92749	11.166143	21.490316	64.349022	10.324173	0.25755996	0.27604166	12.456747	6.0743804	3.25	9.3357086	4.4567599	2.3466318	2.6004384	33.629929	11.35207	6.6391954	2	0	0	1	13	10.885262	0	0	0	180.79523	6.6995511	16.965525	3.5929	0	2.7567475	25.604103	0	6.37115	19.399862	0	162.28926	0	39.148643	6.6501799	0	19.399862	25.604103	6.37115	3.5006065	158.78867	2.7567475	39.148643	32.59	0.76952112	226.2765	301.07297	4.2589998	1.2878106	-117.11888	-645.51349	48.681061	-9.4652004	9.4652004	-0.017209999	59.219669	3.2970738	1.6561475	32.85677	0.00414013	-2.8955038	0.77161151	2.2685134	3.2592468	20.021563	31.200623	1.6837806	-116.44952	-640.56763	32.16161	-9.5111103	9.5111103	-0.32475999	0.28406334	2448.1899	3.2506964	0.70167941	-106.86179	-629.20392	51.74168	-9.4038095	9.4038095	-0.14311001	447.18353	205.2578	241.92574	396.99652	50.187031	196.84222	232.2487	36.667938	35.406479	0.45900124	0.54099876	0.88777083	0.11222916	0.44018218	0.51935881	249.76065	1.0726018	0.25556862	2.6670547	1.3755685	1.3482974	216
0	S1CC2=NN=CC2C1	132.5	4	0.5	1	2	1.6981174	5.6808267	55	6	0	13	22.886435	1.7604951	5	0	0	0	14	2	0	0	12	0	5.1107359	2.9915638	3.6596384	1.2457819	0	125.175	8	0	5	0	0	0	2	0	0	1	9	5.3973413	3.2760208	3.9663265	1.5580782	0	0.85714841	4.1699252	42	2.0821598	0.49518785	-0.49518785	0.29509273	0.34881327	38.416294	21.011301	6.6995511	0	0	0	0	2.2085397	0	0	38.602695	0	0	0	1	0.38163319	0	0	0.61836678	0	106.93839	40.811237	0	0	66.127144	0	0.472	-0.47099999	0.472	-0.47099999	0.17161018	0.3418259	1	0.36098075	0	0	0.63901925	0	106.93839	38.602695	0	0	68.335686	0	0.17161018	0.3418259	4.8395061	1.75	0.703125	4.3965631	1.5652287	0.62034035	0.86020339	17.233965	9.0660353	3.31792	2	0	0	0	6	18.842079	0	0	0	84.537331	0	0	1.3868901	0	0	0	38.449097	0	36.511589	0	17.214357	0	32.21954	3.3508	0	33.326015	3.9819686	3.185575	0	17.214357	34.467129	32.21954	24.719999	0.85869455	106.93839	145.77361	0.97100002	4.0091124	-56.965481	-235.3011	114.80515	-9.3170004	10.05101	-6.4056602	93.570915	40.761955	-0.011288138	0.57147515	5.0854964	-3.0417252	-10.837223	33.732384	67.965645	24.256824	0.58276325	3.4719603	-58.581619	-238.07449	75.637123	-10.14616	10.70227	-6.6939902	0.42209765	439.25104	1.873258	3.4772854	-51.035194	-224.52441	99.693237	-9.6014404	10.21009	-6.5695	274.66965	171.02109	103.64857	274.66965	0	80.721954	48.818478	67.372513	31.903473	0.62264282	0.37735721	1	0	0.29388741	0.17773524	133.32469	1.0673062	0.11993831	1.5591755	1.2647854	0.5399754	117.28125
0	Clc1ccc(C=C(C#N)c2scc([nH0]2)c2cccc3ccccc32)c(Cl)c1	132.5	14	0.5	1	7	3.5527134	9.207119	1939	43	21	39	61.003639	1.5641959	12	4	0.095238097	22	42	1	5	0.11904762	18	1	16.315163	11.928204	9.7996197	6.6754265	0	407.32401	27	0	22	2	0	0	2	0	0	1	30	18.802753	14.38854	13.152199	9.5656462	0	0.41024774	5.9068904	144	1.3362906	1.2817928	-1.2817928	0.14030418	0.20152871	19.923645	60.092724	20.299505	19.760618	0	0	0	43.390331	171.4341	0	17.742489	0	5.6825762	0	0.98414135	0.66489595	0.015858678	0.015858678	0.33510408	0	352.6434	238.24948	5.6825762	5.6825762	120.07649	0	1.281	-1.281	1.281	-1.281	0.14051522	0.20140515	0.98414135	0.66489595	0.015858678	0.015858678	0.33510408	0	352.6434	238.24948	5.6825762	5.6825762	120.07649	0	0.14051522	0.20140515	20.280001	9.212018	4.6094184	15.767815	7.088378	3.5195034	4.139564	56.181515	18.218485	11.465425	2	0	0	0	23	23.425066	0	0	0	310.98419	15.375164	0	7.3868842	0	16.78553	0	47.661102	4.115149	0	0	213.52289	17.643185	109.57497	11.5682	0	47.844887	0	20.716896	21.27504	192.24785	17.643185	109.57497	36.68	0.81223691	358.32599	501.48422	6.9229999	2.6303384	-187.96135	-1294.589	149.45267	-8.7204905	8.7204905	-1.0153199	76.040115	4.9257526	-0.50686282	51.768909	0.022018129	-1.6569238	-0.008014957	6.659698	0.26828939	12.67175	52.275772	3.3075862	-187.80322	-1286.7476	132.52837	-8.6686697	8.6686697	-1.1295	0.54550695	9362.7529	4.7943726	3.1461482	-170.49208	-1264.9711	154.334	-8.9341297	8.9341297	-1.36365	650.62933	288.5304	362.09894	645.12103	5.5083218	369.60745	463.84872	73.568512	94.241272	0.44346356	0.55653644	0.99153388	0.008466144	0.56807685	0.71292317	388.88226	1.1345578	0.081321575	4.5022035	1.5911564	1.2838905	359.01562
0	s1cc([nH0]c1C(=NNc1cccc(C)c1)C#N)c1ccc(C)cc1	132.5	14	0.5	1	7	3.5718751	8.8478966	1518	33	17	40	60.1665	1.5041625	16	7	0.16666667	17	42	1	8	0.19047619	23	1	14.262538	11.196153	8.3689232	5.6814094	0	332.431	24	0	19	0	0	0	4	0	0	1	26	16.940947	13.112519	11.652199	7.9038501	0	0.43739632	5.7004399	122	1.4293731	1.496079	-1.496079	0.12113869	0.17161714	32.291866	53.763638	20.299505	35.079182	0	0	0	66.422241	89.968925	0	31.038883	0	5.6825762	0	0.98301411	0.57723647	0.016985891	0.016985891	0.42276353	0	328.86426	193.11263	5.6825762	5.6825762	141.43419	0	1.497	-1.4960001	1.497	-1.4960001	0.12090848	0.17179145	0.98301411	0.57723647	0.016985891	0.016985891	0.42276353	0	328.86426	193.11263	5.6825762	5.6825762	141.43419	0	0.12090848	0.17179145	18.781065	9.087347	5.25	13.269887	6.3153358	3.6052072	3.4918246	51.408688	22.411312	9.9314785	3	0	0	1	16	32.846104	0	0	9.4210396	249.75516	28.774267	0	4.7667241	0	37.430504	0	47.661102	7.3007236	16.663008	0	162.90381	0	100.68646	9.9238701	0	64.507896	0	23.90247	26.587299	156.96149	2.7567475	97.929718	61.07	0.73414636	334.54681	452.81296	4.4200001	5.8286114	-159.21635	-1089.0001	161.57411	-8.7019501	8.7019501	-1.09611	68.19883	14.53069	2.2409492	45.023918	0.037842948	-5.7039843	0.26005581	3.8355236	0.53703439	4.5108008	42.78297	4.8548169	-160.86572	-1087.7155	139.61337	-8.9792995	8.9792995	-1.31102	1.0018673	7281.6421	4.6801944	5.76228	-144.36333	-1060.8527	156.13817	-8.83183	8.83183	-1.49391	614.55585	350.51453	264.04132	610.97504	3.5807853	524.72021	395.00583	86.47319	129.7144	0.57035422	0.42964578	0.99417335	0.005826623	0.85382026	0.64275008	359.444	1.0354594	0.009058774	5.2863092	1.6683308	0.50313818	321.04688
0	O=C1c2ccccc2C(=O)c2c(NC(=O)C)c(C)ccc12	133	9	0.44444445	0.80000001	5	2.8915999	8.5333796	814	39	12	34	50.626263	1.4890078	13	4	0.11111111	12	36	3	4	0.11111111	21	0	11.688847	9.9641018	6.6004062	5.4880338	0	279.29498	21	0	17	0	0	0	1	3	0	0	23	15.1459	11.438793	10.002908	7.4543605	0	0.48250595	5.523562	114	1.8704302	1.5645353	-1.5645353	0.14199491	0.20805253	50.965614	34.500408	0	25.536053	12.949531	0	0	33.211121	61.274521	0	0	0	40.700764	0.13689101	0.79254764	0.5219298	0.15750717	0.20745234	0.4780702	0.049945179	205.48772	135.32329	40.837654	53.787186	123.9516	12.949531	1.563	-1.5650001	1.563	-1.5650001	0.14203455	0.20830671	0.79254764	0.5219298	0.15750717	0.20745234	0.4780702	0.049945179	205.48772	135.32329	40.837654	53.787186	123.9516	12.949531	0.14203455	0.20830671	15.879017	6.2456746	2.8125	10.782346	4.1509047	1.8384386	2.1312613	42.094311	17.745691	7.920929	3	0	0	1	13	40.700764	0	0	5.6825762	164.71057	36.56612	0	2.7288201	0	34.644756	23.862217	0	63.652306	0	0	105.85911	0	69.408775	7.8789701	71.586647	0	0	15.927875	20.767498	105.85911	16.634007	66.652031	63.240002	0.75096011	259.2749	371.91721	2.549	3.0533774	-152.7588	-1004.9819	-45.540508	-9.2101898	9.2101898	-1.47295	76.305092	12.255686	-4.576827	52.258644	0.24431704	-2.014972	2.2834804	4.3426552	1.6697133	4.9203091	56.835468	1.0439761	-153.06526	-1003.7562	-53.378319	-9.7297897	9.7297897	-1.10937	0.48073557	3134.2759	3.3499401	2.6583731	-141.24109	-985.27484	-58.977928	-9.1605396	9.1605396	-1.51973	479.20117	296.40298	182.7982	411.73456	67.466629	463.27786	286.07919	113.60478	177.19867	0.61853558	0.38146442	0.85921019	0.14078979	0.96677113	0.59699184	281.14017	1.0360447	0.012818272	3.2173758	2.1003685	0.36426422	269.57812
0	S1c2sc(cc2C(C=2C1N=C(C=2N)C(=O)OCC)c1ccccc1)C(=O)OCC	133	14	0.5	1	7	3.4153848	9.4517479	2105	50	11	49	84.443558	1.7233379	20	10	0.1923077	11	52	4	10	0.1923077	37	0	17.615499	12.455666	10.900285	6.2682729	0	428.53299	29	0	21	0	0	0	2	4	0	2	32	20.543242	14.007708	14.045244	8.0472069	0	0.38828552	6	156	1.5644141	2.2219331	-2.2219331	0.13863474	0.14059326	38.765793	81.232056	23.937576	19.760618	0	14.708499	14.708499	52.257698	93.290039	0	5.6825762	0	27.133842	11.658631	0.82197052	0.49596715	0.10124992	0.17802948	0.50403285	0.076779552	314.92636	190.0228	38.792473	68.209473	193.11305	29.416998	2.3299999	-2.332	2.3299999	-2.332	0.13433476	0.13379073	0.8071388	0.49596715	0.11608168	0.19286123	0.50403285	0.076779552	309.24377	190.0228	44.475048	73.892052	193.11305	29.416998	0.13433476	0.13379073	22.203125	9.6465025	4.3452711	18.357576	7.9185514	3.5480394	5.0126004	61.50386	32.172138	11.586382	2	0	0	2	18	27.133842	0	0	23.425066	256.48547	56.499226	0	3.4826	50.90794	15.490929	45.861992	41.852516	31.591768	9.8209763	4.4107962	105.85911	0	130.14926	11.24266	69.724205	0	18.01075	21.961325	32.897186	105.85911	57.343445	130.14926	90.650002	0.81350762	383.13583	525.5329	4.4499998	1.0902413	-218.90257	-1683.8427	-82.871536	-8.08286	8.08286	-0.95987999	80.702278	46.371178	0.16479756	35.132908	0.027666198	-4.7497525	-2.2715008	5.7682915	0.43296656	-4.326263	34.968109	1.6479566	-222.36792	-1676.7518	-71.586472	-8.6916504	8.6916504	-1.08367	0.13441636	8546.4287	4.4658093	1.7346591	-202.37495	-1648.6271	-78.32296	-8.4440403	8.4440403	-1.19928	699.54144	462.78067	236.76074	606.98596	92.555435	1070.4117	548.10107	226.01994	522.31061	0.66154867	0.33845136	0.86769128	0.13230872	1.530162	0.78351486	426.14923	1.1041108	0.069292367	4.6513834	1.998996	1.2244043	388.125
0	O=C1c2c(c(C)ccc2C)C1=O	133	5	0.40000001	0.66666669	3	2.2133	6.8933167	176	18	6	20	27.21928	1.3609641	8	2	0.095238097	6	21	2	2	0.095238097	13	0	6.9711971	6.1547008	3.8189318	3.4106836	1	160.172	12	0	10	0	0	0	0	2	0	0	13	8.878315	6.878315	5.6258979	4.4711971	0	0.68129086	4.7004399	66	2.1487331	0.83773255	-0.83773255	0.27918458	0.33800149	30.009396	8.5307722	0	0	16.917038	0	0	41.912434	24.509808	0	0	0	27.133842	0	0.7043829	0.62783718	0.18209007	0.29561713	0.37216282	0.11352704	104.96241	93.556084	27.133842	44.05088	55.457207	16.917038	0.83999997	-0.838	0.83999997	-0.838	0.27857143	0.33770883	0.7043829	0.62783718	0.18209007	0.29561713	0.37216282	0.11352704	104.96241	93.556084	27.133842	44.05088	55.457207	16.917038	0.27857143	0.33770883	8.5917158	2.75	1.0701545	5.8155122	1.7870208	0.67324555	0.86603677	24.538343	10.661656	4.5424423	2	0	0	0	8	27.133842	0	0	0	99.268044	16.917038	0	1.68244	0	11.375222	0	0	60.466732	0	0	35.286369	0	66.652031	4.4576998	47.724434	0	0	12.7423	0	35.286369	11.375222	66.652031	34.139999	0.74481899	149.01329	215.04823	1.598	4.9631934	-87.97789	-425.31335	1.12464	-9.8908396	9.8908396	-0.87146997	62.569019	46.054943	2.2071202	19.604816	0.0000237	-2.372834	-7.5604577	4.7149591	0.22038756	-0.24526685	17.397696	4.5418897	-88.221985	-423.98746	-25.718901	-9.9412804	9.9412804	-0.95287001	0.78591043	880.10254	2.344085	4.3023124	-82.124107	-416.15781	-21.165079	-9.8813801	9.8813801	-0.81434	341.06516	188.12898	152.93616	239.70522	101.35992	158.02835	128.16049	35.192833	29.867851	0.55159253	0.44840747	0.70281357	0.2971864	0.46333772	0.37576544	174.86244	0.99912357	0.03222239	2.2217145	1.598073	0.39881098	160.3125
0	O=C(OC)C=1Cc2cc3CCc3cc2CC=1C(=O)OC	133	9	0.44444445	0.80000001	5	2.957736	8.376399	760	33	6	36	50.117302	1.3921472	16	6	0.15789473	6	38	3	6	0.15789473	29	0	11.616121	9.9831276	6.6590142	5.026021	0	272.29999	20	0	16	0	0	0	0	4	0	0	22	14.275657	10.861443	9.6345606	6.2491498	0	0.49991596	5.4594316	108	1.7335314	1.4703575	-1.4703575	0.19744056	0.21421877	105.93811	34.123089	0	0	0	29.416998	0	26.236786	24.509808	0	0	0	27.133842	5.0075121	0.7560752	0.3284432	0.12736	0.24392477	0.67155677	0.11656476	190.80779	82.887947	32.141354	61.558353	169.4782	29.416998	1.4680001	-1.472	1.4680001	-1.472	0.19754769	0.21399456	0.7560752	0.3284432	0.12736	0.24392477	0.67155677	0.11656476	190.80779	82.887947	32.141354	61.558353	169.4782	29.416998	0.19754769	0.21399456	14.917356	6.0117188	2.72	11.432119	4.537497	2.0301719	2.5936606	42.03669	23.239311	7.4490981	2	0	0	0	14	27.133842	0	0	0	179.41907	34.424511	0	1.52628	0	15.490929	69.724205	0	12.7423	152.6125	0	35.286369	0	0	7.2315998	69.724205	0	0	19.113449	0	110.75999	15.490929	70.767738	52.599998	0.74983144	252.36613	363.14828	2.46	2.7290888	-153.90285	-989.93414	-98.086052	-9.1337299	9.1337299	-0.31722	54.789291	11.752913	-3.0921881	32.121738	0.03173374	-5.8506703	-0.23842642	3.076118	0.18945985	8.0452127	35.213928	2.5068357	-154.37424	-982.03125	-113.76141	-9.3369303	9.3369303	-0.42567	0.26547459	3331.4927	3.4978051	2.6803181	-143.78845	-972.789	-105.66705	-9.2132397	9.2132397	-0.26177999	513.40759	382.80383	130.60378	454.08057	59.327061	561.95605	192.24875	252.20007	369.70728	0.74561387	0.25438613	0.88444453	0.11555547	1.0945612	0.37445638	296.00204	1.0478114	0.037410792	3.3982775	2.1016476	0.6572904	259.875
0	[S+2]([O-])([O-])(NN=C(C)C=C(C)c1ccc(cc1)c1ccccc1)c1ccc(C)cc1	133	18	0.5	1	9	3.9024205	9.3767366	2722	43	18	53	79.501587	1.5000299	24	9	0.16363636	18	55	2	11	0.2	35	0	17.57136	14.582904	10.802727	8.1307678	0	404.534	29	0	24	0	0	0	2	2	0	1	31	20.85516	16.940947	13.848174	11.297697	0	0.3796615	5.9541965	148	1.3528414	1.6866207	-1.6866207	0.16812471	0.1454404	69.597832	78.440025	0	0	0	4.1846013	0	104.05045	116.56212	0	0	41.437561	0	0	0.88987404	0.63255483	0.10002487	0.11012595	0.36744517	0.010101082	368.65042	262.05014	41.437561	45.622166	152.22246	4.1846013	1.686	-1.686	1.686	-1.686	0.16844602	0.14531435	0.88987404	0.63255483	0.10002487	0.11012595	0.36744517	0.010101082	368.65042	262.05014	41.437561	45.622166	152.22246	4.1846013	0.16844602	0.14531435	23.658689	11.039481	7	18.140038	8.3786345	5.272994	5.2409916	64.947029	33.372967	12.00959	3	0	0	1	23	41.437561	0	0	11.81367	324.77158	16.805161	0	5.4197202	16.282475	50.928436	6.6407428	0	6.37115	18.213741	0	256.56131	0	99.978043	12.01385	48.171688	16.663008	17.83321	6.37115	9.5567245	247.00458	2.7567475	106.61879	58.529999	0.71844375	414.27258	563.06982	6.3610001	4.8555465	-201.63828	-1565.9125	42.823528	-9.02038	9.02038	-0.63888001	78.335945	8.6840658	-3.7340031	55.494476	0.063644111	-3.9962568	0.23507887	5.8953481	1.3582486	7.9633303	59.228481	6.9027171	-203.25517	-1550.9698	170.12549	-9.0980301	9.0980301	-1.4445	1.3731645	11390.69	5.3063698	5.4050922	-186.84717	-1529.4583	40.40773	-9.1469498	9.1469498	-0.58882999	723.57373	425.50406	298.06967	660.91681	62.656906	717.39984	502.54547	127.43439	214.85439	0.58805901	0.41194096	0.91340631	0.086593673	0.99146754	0.69453251	446.53513	1.0093635	0.069553897	5.3490667	1.5852758	1.4107133	400.78125
0	O=C(C)C=C(C)c1ccc(cc1)c1ccccc1	133	11	0.45454547	0.83333331	6	3.2310112	8.0018549	674	24	12	34	39.48687	1.1613785	16	5	0.14285715	12	35	2	6	0.17142858	21	0	10.681751	10.273502	6.013525	5.809401	0	236.314	18	0	17	0	0	0	0	1	0	0	19	12.957819	11.957819	8.6647034	8.0873537	0	0.52150291	5.2479277	88	1.7422854	0.95439047	-0.95439047	0.16063295	0.30696827	25.592316	42.653858	0	8.458519	0	0	0	58.584419	110.29414	0	0	0	13.566921	0	0.94764841	0.70401448	0.052351579	0.052351579	0.29598552	0	245.58325	182.44548	13.566921	13.566921	76.704697	0	0.95300001	-0.954	0.95300001	-0.954	0.16054565	0.30712789	0.94764841	0.70401448	0.052351579	0.052351579	0.29598552	0	245.58325	182.44548	13.566921	13.566921	76.704697	0	0.16054565	0.30712789	14.409972	6.9632001	4.2666669	9.7397804	4.5867162	2.7570984	2.4818671	41.39069	18.449312	7.5718188	1	0	0	0	16	13.566921	0	0	0	225.73601	8.458519	0	4.3459001	0	5.6876111	23.862217	0	3.185575	0	0	185.98857	0	66.652031	7.6209998	23.862217	0	0	3.185575	9.5567245	176.43184	5.6876111	66.652031	17.07	0.65412593	259.15018	361.26685	4.4070001	3.3889046	-117.78034	-731.07343	21.515289	-9.1138897	9.1138897	-0.34667999	59.533257	5.0660086	-1.3068459	37.343998	0.061957106	-0.20909193	-0.19843104	4.2736425	0.24785334	12.986082	38.650845	2.6058414	-117.98553	-725.44861	17.74542	-9.1782398	9.1782398	-0.12726	0.5323137	3709.2207	3.9618371	3.2305369	-110.72809	-718.34509	17.84066	-9.2413502	9.2413502	-0.44299999	495.05011	273.19717	221.85292	458.30072	36.74939	260.3569	211.64769	51.344257	48.709225	0.55185765	0.44814235	0.92576635	0.074233674	0.52592033	0.42752782	288.17273	0.90933716	0.036863267	3.9826245	1.342478	0.76465631	259.875
0	O=C(Oc1ccc(OC)cc1)Nc1ccc(cc1)CCCCCCCC	133	20	0.5	1	10	4.0068831	9.0334377	2270	32	12	55	74.230949	1.3496537	29	14	0.25	12	56	1	14	0.25	43	0	15.793295	14.068549	9.4281397	7.7033944	0	355.478	26	0	22	0	0	0	1	3	0	0	27	18.614674	15.493353	12.70704	9.381341	0	0.40176207	5.7548876	120	1.5023147	1.9099867	-1.9099867	0.19375521	0.18215327	104.20877	63.836285	0	8.6190128	0	0	19.199511	93.140587	86.764053	0	0	13.566921	2.503756	2.6406472	0.90389657	0.5034886	0.04743294	0.096103422	0.49651137	0.048670486	356.5687	198.61597	18.711325	37.910835	195.86359	19.199511	1.9119999	-1.911	1.9119999	-1.911	0.19351465	0.1821036	0.90389657	0.5034886	0.04743294	0.096103422	0.49651137	0.048670486	356.5687	198.61597	18.711325	37.910835	195.86359	19.199511	0.19351465	0.1821036	22.29081	13.223141	9.1745148	17.731131	10.415754	7.1761751	7.1031961	61.562996	37.153004	10.686402	1	0	0	1	18	13.566921	0	0	5.6825762	304.40283	47.823612	0	6.2090702	21.999775	25.327387	0	0	3.185575	54.252274	0	141.14548	113.21043	70.431831	10.61627	23.862217	21.999775	0	13.672431	20.767498	273.2243	7.3166366	68.709885	47.560001	0.6746282	394.47955	526.92432	6.5180001	1.9329824	-190.14691	-1336.217	-105.06611	-8.7346001	8.7346001	0.10773	58.439106	17.400751	-5.997458	44.308701	0.038581613	-0.89166814	0.23995656	4.6972113	1.4566031	-8.2460957	50.30616	1.9879278	-190.70723	-1325.8005	-95.933952	-8.75243	8.75243	-0.06617	0.40003249	15414.042	6.5849414	1.931722	-177.68713	-1315.6041	-104.95285	-8.69489	8.69489	0.095239997	739.48126	525.68341	213.79785	691.60492	47.876343	1005.1066	408.56769	311.88556	596.53894	0.71088129	0.28911868	0.93525684	0.064743146	1.359205	0.55250579	433.24237	0.94569528	0.016689513	7.0703497	1.0772681	0.91340363	375.89062
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(N)c(cc1C=Cc1ccccc1)C=Cc1ccccc1	133	14	0.71428573	2.5	4	3.4423695	9.5444841	2229	62	24	63	109.58507	1.7394454	21	10	0.15384616	24	65	6	12	0.18461539	35	0	21.47171	15.392304	11.819438	8.9521351	0	571.50201	42	0	28	0	0	0	5	9	0	0	44	30.810825	18.501425	19.972141	12.865306	0	0.28591514	6.4594316	208	0.0000000121	3.6077394	-3.6077394	0.086949021	0.096846528	18.954454	119.60743	17.238026	0	18.782692	13.399102	13.399102	31.135427	159.31375	0	0	0	135.7242	14.418659	0.63886797	0.62843007	0.27703023	0.36113203	0.37156993	0.084101811	346.24908	340.59204	150.14285	195.72375	201.38081	45.580898	3.608	-3.6070001	3.608	-3.6070001	0.087028824	0.096756309	0.63886797	0.62843007	0.27703023	0.36113203	0.37156993	0.084101811	346.24908	340.59204	150.14285	195.72375	201.38081	45.580898	0.087028824	0.096756309	36.467976	18.222221	11.395179	24.768595	12.25	7.6059165	7.2241735	76.000656	27.321346	14.762096	1	0	0	2	26	0	0	0	17.742489	309.49921	177.68047	13.566921	6.6346002	58.282413	28.342464	0	203.74004	12.7423	0	0	247.00458	70.572739	19.027166	15.63188	28.342464	25.385227	203.74004	17.985727	13.783738	279.90176	70.572739	0	229.53	0.82538968	541.97284	692.40265	7.9819999	5.8632879	-337.24268	-2843.8862	109.8382	-8.7536201	8.7536201	-2.2964599	133.95677	18.199114	-18.491438	71.0513	0.099384792	-14.637709	2.9758158	7.8733358	7.8864341	33.75782	89.54274	5.0907755	-337.97427	-2809.6057	149.57626	-9.3121405	9.3121405	-2.36391	1.3319296	19505.568	5.8421192	5.7488227	-307.07968	-2790.6477	54.523941	-8.9153204	8.9153204	-2.3006699	858.18475	386.18881	471.99594	538.15216	320.03259	1393.3693	1702.4894	85.807121	309.12012	0.4500066	0.5499934	0.62708193	0.37291807	1.6236238	1.9838262	570.66492	1.1509527	0.034355842	5.4623671	2.3765943	1.0124676	496.54688
0	Clc1cccc(F)c1C=NO	133	6	0.5	1	3	2.3361123	6.6155171	152	14	6	16	32.738876	2.0461798	5	2	0.125	6	16	1	3	0.1875	9	0	6.2156863	3.809401	3.24682	2.032692	0	173.57399	11	0	7	1	1	0	1	1	0	0	11	8.2675848	4.5604777	5.2532187	2.8914115	0	0.68403846	4.4594316	50	2.4585795	0.82261229	-0.82261229	0.29979238	0.32327533	2.2085397	38.327206	9.0208454	0	10.324173	0	0	24.509808	41.836849	10.885262	0	11.908636	11.166143	0	0.79150087	0.62618321	0.1440486	0.20849916	0.37381679	0.064450569	126.78851	100.3067	23.07478	33.398952	59.880764	10.324173	0.82300001	-0.824	0.82300001	-0.824	0.30012152	0.32281554	0.79150087	0.62618321	0.1440486	0.20849916	0.37381679	0.064450569	126.78851	100.3067	23.07478	33.398952	59.880764	10.324173	0.30012152	0.32281554	9.090909	4.1326532	2.2145329	7.4016442	3.2882309	1.7260529	2.2125742	20.292965	7.089035	4.1928272	2	0	0	1	9	10.885262	0	0	0	124.96471	0	16.965525	2.5848	0	0	42.818459	0	3.185575	19.399862	0	65.551178	0	54.108757	4.2619801	0	34.359974	25.604103	3.185575	12.621625	52.929554	0	56.363003	32.59	0.9172098	160.18747	189.24133	2.8199999	1.6167402	-101.87987	-414.26495	-22.923019	-9.48001	9.48001	-0.61989999	24.433331	3.8541908	-0.72759748	18.789862	0.000340392	-3.4707112	0.52984565	1.2501611	0.03275099	0.008930973	19.517458	2.0226169	-100.92884	-412.08429	-34.128349	-9.8008404	9.8008404	-0.71202999	0.41207689	1015.8049	2.4191501	1.4799426	-91.803398	-398.38156	-15.43843	-9.4668303	9.4668303	-0.74399	326.80496	151.70082	175.10416	239.00479	87.800171	124.84977	144.28583	23.403339	19.436052	0.46419373	0.5358063	0.73133773	0.2686623	0.38203144	0.44150436	166.47083	1.2136716	0.0000408	2.3374407	1.392684	0.01493769	143.01562
0	Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1occc1	133	11	0.45454547	0.83333331	6	3.2517772	9.369627	1863	46	22	40	71.809372	1.7952343	12	5	0.11627907	22	43	1	5	0.11627907	20	0	16.605364	10.928204	10.398374	5.9373927	0	458.28799	28	1	20	0	0	0	1	5	0	1	31	19.725405	13.104083	13.4812	8.5244045	0	0.39893496	5.9541965	152	1.5709885	2.5969398	-2.5969398	0.12990421	0.17952573	28.970556	65.424133	4.2653861	8.458519	0	27.801191	4.1846013	73.529427	97.787621	0	0	0	13.566921	40.422638	0.76407039	0.61827612	0.14815569	0.23592964	0.38172391	0.087773949	278.43564	225.30661	53.989559	85.975349	139.10439	31.985792	2.5969999	-2.5969999	2.5969999	-2.5969999	0.12976511	0.17943782	0.76407039	0.61827612	0.14815569	0.23592964	0.38172391	0.087773949	278.43564	225.30661	53.989559	85.975349	139.10439	31.985792	0.12976511	0.17943782	21.240376	9.0133333	4.396462	16.908291	7.1105952	3.4461529	4.2938576	54.261517	25.674484	10.942262	4	0	0	0	17	56.468704	0	0	0	252.40671	46.994022	0	4.8341999	0	73.455894	6.8792672	0	32.067783	22.342936	0	225.67096	0	45.954094	10.43973	91.275368	19.596598	3.1014678	8.2055683	11.689501	213.98146	5.6876111	52.833363	90.379997	0.9301917	364.41098	492.68124	3.911	5.8025928	-220.10229	-1604.844	36.189899	-9.8618002	9.8618002	-1.28493	47.721165	9.4176235	-2.7474775	32.12698	0.064746693	-14.719682	-1.2217366	3.6032798	0.62388337	3.7302704	34.874458	7.082788	-221.58374	-1587.4148	110.85213	-9.8374796	9.8374796	-1.59524	2.2739983	9070.7285	4.4488916	5.4623113	-204.59959	-1565.2179	17.94224	-9.8849401	9.8849401	-1.25684	617.89618	291.9183	325.97784	518.5083	99.38784	758.11188	846.56451	34.05954	88.452629	0.47243911	0.52756089	0.8391512	0.16084877	1.2269243	1.3700756	388.82309	1.2735196	0.11505648	3.5647407	2.0010297	1.2091593	359.85938
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(OC(=O)c1ccccc1)C(=O)OCC)C(OC(=O)c1ccccc1)C(=O)OCC	133	16	0.5	1	8	3.6746018	10.561329	5669	69	18	66	109.26543	1.6555368	24	18	0.2647059	18	68	6	18	0.2647059	44	0	22.290524	16.497118	12.404241	8.544982	1	580.50201	42	0	28	0	0	0	2	12	0	0	44	30.810825	18.827698	20.081825	11.346867	0	0.28591514	6.4594316	208	1.9463799	3.9686196	-3.9686196	0.074757248	0.078930959	30.009396	131.40759	0	9.8098574	0	72.233101	0	98.769875	73.529427	0	0	0	127.13729	5.0075121	0.62698233	0.55565226	0.24118239	0.3730177	0.44434777	0.13183531	343.52612	304.44409	132.14481	204.3779	243.45993	72.233101	3.971	-3.9679999	3.971	-3.9679999	0.074792244	0.078881048	0.62698233	0.55565226	0.24118239	0.3730177	0.44434777	0.13183531	343.52612	304.44409	132.14481	204.3779	243.45993	72.233101	0.074792244	0.078881048	36.467976	18.222221	10.256411	26.398548	13.079462	7.3184824	8.2209244	77.107033	40.244968	14.493139	4	0	0	0	24	54.267685	0	0	0	326.44305	150.11021	0	4.6163998	0	45.153088	91.723984	143.72253	60.466732	0	0	211.71822	12.937299	72.165527	14.24358	153.61964	0	101.87002	25.679598	5.513495	211.71822	72.834373	66.652031	196.84	0.83133793	547.90405	698.27441	5.2694802	10.624926	-354.13715	-3274.0701	-224.70251	-10.3051	10.3051	-1.78588	102.77527	17.18442	-13.703366	67.945602	0.04441534	-5.6291647	3.0961814	8.81287	2.3717959	5.6917825	81.648964	9.9373884	-355.15341	-3222.4539	-189.63727	-9.94839	9.94839	-1.91907	1.6108886	11262.156	4.4046249	10.49985	-326.46716	-3222.9717	-241.95271	-10.3763	10.3763	-1.81177	858.99982	447.75092	411.24893	623.53766	235.46217	1778.0189	1631.8357	36.501984	146.18312	0.52124679	0.47875321	0.72588801	0.27411202	2.0698709	1.8996928	573.2558	1.1495445	0.63073683	3.1339705	2.7202303	2.4889662	504.98438
0	O=C(OC1CC(C)CCC1C(C)C)C(=Cc1ccccc1)C(=O)C	133	11	0.45454547	0.83333331	6	3.3132885	8.8961039	1374	35	6	52	64.823372	1.2466034	28	10	0.18867925	6	53	3	11	0.20754717	44	0	15.119568	13.894823	8.8678188	8.0197449	1	328.452	24	0	21	0	0	0	0	3	0	0	25	17.689871	14.982763	11.379918	9.408721	0	0.42571631	5.643856	118	1.9589331	1.6183188	-1.6183188	0.18381086	0.19015796	89.573105	36.971172	0	8.458519	0	14.708499	0	50.613747	126.21886	0	0	0	27.133842	2.503756	0.87549579	0.57967693	0.083209254	0.12450421	0.42032304	0.041294955	311.83542	206.47021	29.637598	44.346096	149.71129	14.708499	1.6160001	-1.618	1.6160001	-1.618	0.18378712	0.19035846	0.87549579	0.57967693	0.083209254	0.12450421	0.42032304	0.041294955	311.83542	206.47021	29.637598	44.346096	149.71129	14.708499	0.18378712	0.19035846	20.313601	9.6297579	6.046401	16.322786	7.6594744	4.7741184	5.2093315	58.036205	34.441795	9.7516632	2	0	0	0	19	27.133842	0	0	0	279.41147	25.670774	0	4.6630001	0	13.433075	65.19297	0	16.417963	3.185575	0	88.215919	74.248398	133.30406	9.6323004	58.724319	0	13.232388	12.839799	0	144.82114	31.07626	133.30406	43.369999	0.67232871	356.18152	488.52887	5.585	3.2227998	-175.01532	-1397.0857	-110.03026	-9.7532997	9.7532997	-0.34171	74.20549	17.478712	-1.7120761	39.872368	0.02758684	-0.26129186	0.65155149	4.9419408	0.82504302	11.233332	41.584442	3.5626276	-175.53394	-1374.4015	-87.584244	-9.6935797	9.6935797	-0.36113	0.58660519	4942.5225	3.8791661	3.1876628	-164.83127	-1376.5852	-105.48116	-9.8294201	9.8294201	-0.44064999	611.06921	416.50098	194.56825	578.63806	32.431145	673.06555	314.81143	221.93271	358.25412	0.68159378	0.31840625	0.94692719	0.053072784	1.1014556	0.5151813	389.25266	0.9290607	0.11749856	3.6013954	2.0312195	1.2344886	353.53125
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(O)c(OC)c1)c1ccc(OCC)cc1	133	15	0.46666667	0.875	8	3.6103868	9.0765009	1802	41	17	44	77.342804	1.757791	18	8	0.17021276	17	47	0	8	0.17021276	30	0	15.156005	10.825909	9.0601501	4.8051829	0	370.43298	26	0	18	0	0	0	4	3	0	1	29	18.095648	12.275657	12.690203	6.473093	0	0.42228913	5.8579812	140	1.3175076	2.115401	-2.115401	0.10278034	0.16888933	40.002354	78.859833	30.658073	11.190562	23.490797	0	0	94.485641	32.015522	18.842079	0	3.8753545	0	12.775052	0.88405037	0.46792567	0.04809542	0.1159496	0.53207433	0.067854181	306.05408	161.99365	16.650408	40.141205	184.20161	23.490797	2.1129999	-2.1170001	2.1129999	-2.1170001	0.10269759	0.16863486	0.88405037	0.46792567	0.04809542	0.1159496	0.53207433	0.067854181	306.05408	161.99365	16.650408	40.141205	184.20161	23.490797	0.10269759	0.16863486	19.322235	8.56633	4.0775623	15.428821	6.7746944	3.2025988	4.0202131	53.388275	28.429726	10.048658	3	0	0	2	14	18.842079	0	0	9.4210396	230.63812	54.740257	13.566921	3.2735	47.385002	52.990814	0	20.926258	3.185575	36.076946	0	129.01579	2.3471277	81.275841	9.9356499	0	82.487587	0.69307917	21.262987	23.401724	123.50229	20.926258	100.92942	81.43	0.79436773	346.19528	466.32434	3.5899999	5.1808748	-196.48605	-1386.3435	61.73111	-8.40201	8.40201	-0.67830002	78.680077	21.894678	4.1330938	48.362206	0.010788819	-5.1383772	-0.2538633	6.1467094	0.1871447	2.5195582	44.229111	4.6954894	-198.50694	-1384.5129	-4.6442399	-8.7703304	8.7703304	-0.53197002	0.68964553	8099.5601	4.6760149	5.7565942	-178.75427	-1354.1775	34.465111	-8.7782497	8.7782497	-0.91501999	629.98737	388.15176	241.8356	559.27795	70.709381	820.16467	511.96594	146.31616	308.1987	0.61612624	0.38387373	0.88776064	0.11223937	1.3018748	0.81266069	377.29172	1.0840288	0.065616742	4.811204	1.7453717	1.2324266	341.71875
0	O=[N+]([O-])c1ccc2c([nH0](c(c3ccccc3)c2OC(=O)OCC)C(=O)C)c1	133	11	0.45454547	0.83333331	6	3.1992323	9.2698612	1682	45	15	43	71.108986	1.6536974	16	9	0.2	16	45	3	9	0.2	26	0	14.669826	11.325909	8.174696	5.6058245	0	368.345	27	0	19	0	0	0	2	6	0	0	29	19.551678	12.982763	12.934759	7.5672803	0	0.40063059	5.8579812	140	1.8748209	2.2132401	-2.2132401	0.18599536	0.13200052	73.266884	75.032288	8.458519	0	12.949531	6.6995511	20.958479	31.002581	61.274521	0	0	13.566921	52.505482	0	0.70009691	0.44515866	0.18574546	0.29990312	0.55484134	0.11415765	249.03479	158.3495	66.072403	106.67996	197.36525	40.607563	2.211	-2.214	2.211	-2.214	0.18634102	0.13188799	0.70009691	0.44515866	0.18574546	0.29990312	0.55484134	0.11415765	249.03479	158.3495	66.072403	106.67996	197.36525	40.607563	0.18634102	0.13188799	21.702734	9.6668653	4.7755103	15.232644	6.6847405	3.265883	3.7713432	51.120689	26.475311	9.6906748	2	0	0	0	14	27.133842	0	0	0	215.78844	101.40374	0	4.4119	10.999887	24.04681	10.999887	71.861267	23.862217	0	0	151.8049	0	98.51442	9.7978897	65.809937	12.898981	50.935009	5.2434282	13.416171	141.14548	35.988361	66.652031	103.35	0.79981863	355.71475	460.53564	4.5549998	9.7192421	-216.13168	-1557.5927	-60.625439	-9.2900105	9.2900105	-1.30076	75.108086	11.087412	-7.1464787	42.121616	0.13293417	-3.1236367	0.70995557	6.1145344	0.43824738	14.941635	49.268097	7.8235292	-216.72531	-1541.9977	-74.224083	-9.1964397	9.1964397	-1.2181	1.5947623	5717.9507	3.9399691	9.4356537	-198.62616	-1528.6888	-100.88026	-9.2815104	9.2815104	-1.36369	604.802	367.92661	236.8754	445.95358	158.84842	813.48578	524.44214	131.05122	289.04361	0.60834223	0.39165774	0.7373547	0.2626453	1.3450447	0.86713028	367.3334	1.1080128	0.09089797	3.1334002	2.8054416	0.94469792	332.4375
0	O=C1N(N=C(N1C(=O)N)CCC)c1ccccc1	133	9	0.44444445	0.80000001	5	2.9028752	8.0635376	586	27	6	32	53.677483	1.6774213	14	6	0.18181819	6	33	3	6	0.18181819	24	0	10.036452	7.3009648	5.709908	3.4713438	0	246.26999	18	0	12	0	0	0	4	2	0	0	19	13.120955	8.2591486	8.6470661	4.4318519	0	0.52150291	5.2479277	90	2.0462873	1.7353675	-1.7353675	0.20711024	0.20236526	38.559017	28.026482	11.190562	17.238026	0	0	34.881084	33.211121	55.51239	9.4210396	0	27.133842	0	6.6511192	0.73774034	0.50388491	0.12903658	0.26225963	0.49611506	0.13322306	193.15863	131.9295	33.784962	68.666046	129.89517	34.881084	1.7359999	-1.7359999	1.7359999	-1.7359999	0.20679724	0.20218894	0.73774034	0.50388491	0.12903658	0.26225963	0.49611506	0.13322306	193.15863	131.9295	33.784962	68.666046	129.89517	34.881084	0.20679724	0.20218894	14.409972	6.43787	3.1346939	9.9332924	4.3309131	2.0708706	2.3900125	36.459103	20.520899	6.6615343	3	0	0	1	8	36.554882	0	0	17.742489	140.06792	52.771198	0	2.1208999	35.898979	15.112146	0	0	0	16.663008	0	88.215919	37.736813	83.807198	6.8082399	47.724434	19.787321	3.0017917	0	35.653934	125.95274	11.987832	33.326015	79	0.7623902	261.82468	323.02356	1.987	0.42746812	-138.57658	-850.05804	19.152269	-8.849	8.849	-0.19403	43.597832	20.238272	-9.5319567	20.819235	0.001960621	-2.0033567	-0.001356192	2.3982882	0.81762236	0.14142959	30.351192	2.6376865	-138.98659	-846.49573	-25.159981	-9.1163902	9.1163902	-0.07045	0.22499605	2646.6433	3.278249	0.8362093	-124.59534	-826.53882	-23.01841	-8.9496603	8.9496603	-0.31316	470.42538	301.41901	169.00641	387.44202	82.983368	523.26337	293.39511	132.41258	229.86826	0.64073706	0.35926291	0.82359928	0.17640069	1.1123196	0.62368041	263.5976	1.0424126	0.01476778	3.1543367	2.1394582	0.38332367	236.25
0	S=C1SC(=Cc2ccc(OC)cc2)C(=O)N1CN1CCOCC1	133	14	0.5	1	7	3.49172	8.724946	1310	33	6	41	71.846092	1.7523438	18	5	0.11627907	6	43	3	6	0.13953489	34	0	14.490947	9.9222851	8.5918064	3.6487174	0	350.46298	23	0	16	0	0	0	2	3	0	2	25	16.233841	10.957819	11.169035	4.7828231	0	0.45137304	5.643856	118	1.4781047	1.8752588	-1.8752588	0.14199579	0.20116743	79.095528	119.94445	31.384512	0	0	12.949531	0	38.973251	44.270424	0	0	0	13.566921	5.0075121	0.90867704	0.29496071	0.053808972	0.091322951	0.70503932	0.037513983	313.66815	101.81811	18.574432	31.523964	243.37401	12.949531	1.872	-1.875	1.872	-1.875	0.14209402	0.20106667	0.90867704	0.29496071	0.053808972	0.091322951	0.70503932	0.037513983	313.66815	101.81811	18.574432	31.523964	243.37401	12.949531	0.14209402	0.20106667	17.811199	8.3927336	4.5454545	16.367994	7.6817155	4.1477242	5.4667077	50.568275	31.847727	9.4494352	4	0	0	0	14	47.455189	0	0	0	250.36115	34.56348	0	1.7301	10.999887	11.507411	34.862103	96.742424	3.185575	36.934601	0	70.572739	17.643185	82.654999	9.5267	34.862103	17.248516	0	9.9797373	0	70.572739	119.64439	112.79544	74.099998	0.80619651	345.19214	434.71161	2.075	3.6339309	-175.97522	-1239.9602	-18.160021	-8.9190798	8.9190798	-1.28592	69.357368	18.702156	2.5685782	44.10981	0.06347917	-4.8878555	0.72992641	3.5202951	0.68895167	2.2317038	41.541229	4.0514288	-179.40785	-1233.8751	-36.848011	-9.1004801	9.1004801	-1.06545	0.81666654	5565.5811	3.9850538	4.2655263	-162.55072	-1210.1982	-18.8458	-9.14816	9.14816	-1.7761101	579.95288	439.15103	140.80186	535.35089	44.60202	822.0907	264.00348	298.34915	558.08722	0.75721842	0.24278155	0.92309374	0.076906279	1.4175129	0.45521542	354.70816	1.1032232	0.098486274	3.7618124	1.844346	1.1805516	317.67188
0	O=C(C=[N+]([O-])c1ccc(N(C)C)cc1)c1ccc(cc1)C(=O)C=[N+]([O-])c1ccc(N(C)C)cc1	133	21	0.47619048	0.90909094	11	4.1454158	9.8287163	4369	53	18	60	93.99057	1.5665095	26	12	0.19354838	18	62	4	14	0.22580644	40	0	19.504751	16.082903	10.514528	6.5414519	0	458.51797	34	0	26	0	0	0	4	4	0	0	36	24.827698	18.518297	16.150774	9.382143	0	0.33644459	6.1699252	172	1.3478317	3.0376868	-3.0376868	0.082078889	0.1809566	118.02043	51.184631	8.5307722	0	63.807972	0	0	141.97437	49.019615	0	0	0	27.133842	33.931049	0.74701744	0.51065135	0.12371264	0.25298256	0.48934865	0.12926991	368.72983	252.05888	61.064888	124.87286	241.54381	63.807972	3.0320001	-3.0339999	3.0320001	-3.0339999	0.08212401	0.18127884	0.74701744	0.51065135	0.12371264	0.25298256	0.48934865	0.12926991	368.72983	252.05888	61.064888	124.87286	241.54381	63.807972	0.08212401	0.18127884	28.569445	13.5168	8.2580643	20.39813	9.5447054	5.7861133	5.7262988	70.70462	37.535381	13.050742	4	0	0	0	20	61.064888	0	0	0	370.31586	43.715244	0	4.0096002	6.2486277	19.468395	34.428715	53.672276	54.095581	131.58875	0	211.71822	0	11.02699	13.53438	55.817604	0	59.920906	6.37115	11.02699	211.71822	11.375222	166.01747	98.120003	0.72975492	493.60269	628.31775	4.7119999	4.4717684	-250.9976	-1950.3831	109.1618	-8.5717297	8.5717297	-0.67725003	131.83681	29.504042	-2.1583214	78.013039	0.18439505	-30.200994	2.5291784	5.8452115	1.6079795	15.760945	80.171364	4.3283319	-251.52971	-1935.5398	120.69676	-8.7807102	8.7807102	-0.70990002	2.4311333	19408.766	6.5061007	3.9988225	-229.7836	-1911.8134	48.483318	-8.9168596	8.9168596	-0.72487003	800.48602	496.78928	303.69672	650.66003	149.82594	1506.2651	921.41583	193.09258	584.8493	0.62060958	0.37939042	0.81283128	0.18716873	1.8816882	1.1510705	497.3497	1.0176568	0.026916305	7.2185235	1.2581984	1.1842846	450.5625
0	[S+2]([O-])([O-])(O)c1cc([N+](=O)[O-])ccc1C	133	6	0.5	1	3	2.5130603	7.33605	287	20	6	21	41.326057	1.9679074	7	4	0.19047619	6	21	1	4	0.19047619	14	0	7.9842162	4.2320509	4.9868841	2.2380338	0	217.201	14	0	7	0	0	0	1	5	0	1	14	10.930721	4.8533711	6.3203859	3.0436769	0	0.59167278	4.8073549	70	2.6739616	1.3239254	-1.3239254	0.23155755	0.22452363	25.051062	29.356905	23.767687	0	0	6.6995511	4.1846013	31.002581	0	0	0	32.016521	44.139931	0	0.55641055	0.54611999	0.38812	0.44358945	0.45387998	0.055469457	109.17824	107.15903	76.156456	87.040604	89.059807	10.884152	1.325	-1.324	1.325	-1.324	0.23169811	0.22432025	0.55641055	0.54611999	0.38812	0.44358945	0.45387998	0.055469457	109.17824	107.15903	76.156456	87.040604	89.059807	10.884152	0.23169811	0.22432025	12.071428	4.2448978	2.994329	10.462641	3.6355202	2.541126	2.716939	24.997551	15.384449	4.7826009	3	0	0	1	7	32.016521	0	0	0	87.255112	52.143383	16.008261	0.58421999	22.930752	55.257305	8.583149	50.935009	3.185575	1.5507339	0	52.929554	0	36.082764	4.7238002	55.257305	22.930752	52.485741	3.185575	2.7567475	52.929554	0	41.909164	100.19	0.9689588	196.21884	224.15918	1.071	4.4008751	-129.77467	-642.80402	-96.35453	-10.92355	10.92355	-1.65661	22.484299	6.6033564	-9.7128506	15.0059	0.001609252	-10.613715	0.9680317	2.3377051	1.8380989	-2.4323044	24.71875	3.819109	-131.39609	-633.1283	70.956284	-11.08561	11.08561	-2.2366199	1.4438078	1614.6711	2.7265353	3.83656	-119.29305	-618.94708	-108.10475	-10.94701	10.94701	-1.59858	363.03601	170.61862	192.41739	195.353	167.68303	226.06969	254.76062	21.798763	28.690943	0.46997714	0.53002286	0.53810912	0.46189088	0.62271971	0.70175028	197.06116	1.3133848	0.057037883	2.163702	1.792497	0.51674843	165.375
0	[S+]([O-])(Cc1ccccc1)Cc1ccccc1	133	10	0.5	1	5	3.0991461	7.6642308	495	18	12	30	40.60078	1.3533593	14	4	0.12903225	12	31	0	4	0.12903225	19	0	9.8207092	8.1877165	6.7605247	4.5284739	0	230.33099	16	0	14	0	0	0	0	1	0	1	17	11.217332	9.6399822	7.8433366	6.4494896	0	0.56510133	5.0874629	76	1.6470648	1.2448237	-1.2448237	0.10662472	0.49601293	4.4170794	59.715405	21.35475	0	0	0	0	13.136708	122.54904	0	0	0	0	16.008261	0.9325062	0.63957	0.067493789	0.067493789	0.36043	0	221.17297	151.69402	16.008261	16.008261	85.487236	0	1.244	-1.243	1.244	-1.243	0.10691319	0.49637973	0.9325062	0.63957	0.067493789	0.067493789	0.36043	0	221.17297	151.69402	16.008261	16.008261	85.487236	0	0.10691319	0.49637973	12.456747	6.6666665	4.4236112	10.045656	5.2928882	3.4709663	3.3231585	37.677101	19.682898	7.0237989	1	0	0	0	14	16.008261	0	0	0	198.07114	13.136708	0	3.6682999	0	24.085844	19.549404	0	6.37115	0	0	176.43184	0	34.467129	6.8844399	24.085844	0	0	6.37115	0	210.89897	0	19.549404	36.279999	0.71213168	237.18124	323.43878	2.4330001	3.1142159	-108.36953	-637.29846	13.22924	-9.1666603	9.1666603	-0.070490003	33.294472	0.60753816	-1.0522094	28.45319	0.004373968	-13.978561	0.10734339	2.8420432	0.180848	1.2799836	29.505398	3.6945817	-109.96523	-634.4917	58.812691	-9.2727604	9.2727604	-0.31051001	1.5831329	2937.9863	3.5714839	3.7637634	-102.03145	-620.25494	22.4174	-9.1095695	9.1095695	-0.44014999	464.65866	261.12067	203.53799	442.45053	22.208149	324.83414	252.99773	57.582687	71.836403	0.56196237	0.43803763	0.95220548	0.047794543	0.69908118	0.5444808	267.52893	0.98019707	0.056401357	3.7351174	1.3491763	0.88705188	234.98438
0	O=C1N(C)C(O)c2ccccc21	133.2	5	0.40000001	0.66666669	3	2.1719592	6.8984656	172	19	6	21	33.180016	1.5800008	9	2	0.090909094	6	22	1	2	0.090909094	15	0	6.6894269	5.3867512	3.7573676	2.3660254	0	163.17599	12	0	9	0	0	0	1	2	0	0	13	8.7151785	6.1378284	5.7152143	3.3164966	0	0.68129086	4.7004399	64	2.1647322	1.1724515	-1.1724515	0.21910881	0.31402656	40.451927	21.326929	0	9.3959408	10.324173	12.949531	0	12.254904	36.764713	0	0	0	13.566921	7.7675405	0.72932363	0.42689914	0.12945466	0.27067637	0.57310086	0.14122172	120.19441	70.35408	21.334461	44.608166	94.448502	23.273705	1.173	-1.1720001	1.173	-1.1720001	0.21909633	0.31399319	0.72932363	0.42689914	0.12945466	0.27067637	0.57310086	0.14122172	120.19441	70.35408	21.334461	44.608166	94.448502	23.273705	0.21909633	0.31399319	8.5917158	3.0470915	1.2345679	6.3585672	2.1864231	0.86442506	1.1585431	24.545137	12.776863	4.4819546	2	0	0	1	8	13.566921	0	0	0	114.50005	12.949531	13.566921	0.85860002	25.385227	8.3830976	0	0	30.233366	32.897186	0	70.572739	6.0398216	0	4.36063	23.862217	28.509541	0	12.410972	0	70.572739	5.2587838	32.897186	40.540001	0.7559157	164.80258	215.86534	0.72399998	2.8270772	-92.0709	-461.6741	-36.92448	-9.8693199	9.8693199	-0.46531999	29.558937	13.468885	-1.842696	13.775304	0.030116415	-2.1671586	-0.38335365	1.4167737	1.1107986	1.2512116	15.618	2.948561	-92.347092	-460.72372	-58.15593	-9.9612999	9.9612999	-0.62268001	0.30179426	868.9953	2.3077066	2.7691214	-84.758018	-449.92163	-56.524689	-9.7235603	9.7235603	-0.61984998	341.48154	218.95261	122.52892	261.13251	80.34903	256.83142	143.6039	96.423691	113.22752	0.64118433	0.35881567	0.76470459	0.23529539	0.75210923	0.42053196	180.52312	1.0125328	0.057801981	2.3413959	1.3719335	0.56291938	161.15625
0	Brc1cccc2c(cccc12)C=NO	133.5	7	0.42857143	0.75	4	2.5689943	7.3288164	285	21	10	22	36.053749	1.6388067	8	2	0.086956523	11	23	1	3	0.13043478	11	0	8.8998404	6.0414519	4.9668884	3.5267091	0	250.095	14	1	11	0	0	0	1	1	0	0	15	9.9662552	7.2591486	6.8256984	5.0412416	0	0.61744827	4.9068904	70	2.0268881	0.79692215	-0.79692215	0.30945668	0.33369818	4.4607477	46.603619	0	0	10.324173	0	0	60.296833	61.274521	10.885262	0	0	11.166143	0	0.89517498	0.70056021	0.054465991	0.10482503	0.29943979	0.050359044	183.52098	143.62276	11.166143	21.490316	61.388538	10.324173	0.79699999	-0.796	0.79699999	-0.796	0.30991217	0.33417085	0.89517498	0.70056021	0.054465991	0.10482503	0.29943979	0.050359044	183.52098	143.62276	11.166143	21.490316	61.388538	10.324173	0.30991217	0.33417085	10.515555	4.6799998	2.1728394	8.6889267	3.8054342	1.7451512	2.3617957	29.646343	10.035656	6.0116591	2	0	0	1	12	10.885262	0	0	0	167.65315	0	16.965525	3.4837	0	0	42.818459	0	3.185575	19.399862	0	114.06014	0	45.954094	6.25948	0	19.399862	25.604103	3.185575	8.2010336	105.85911	0	63.168449	32.59	0.92235631	205.01129	271.14792	4.0949998	0.96052903	-103.94463	-532.43878	50.076931	-8.8408899	8.8408899	-0.77060997	51.843586	4.9163518	0.84697717	35.535419	0.025970483	-2.6058011	0.56155652	4.405477	0.058882076	6.3988113	34.688442	0.81118739	-103.83018	-530.75684	39.595531	-8.8197203	8.8197203	-0.81121999	0.21888782	2223.7888	2.9819083	0.51113009	-96.844299	-520.61536	58.908981	-9.0103502	9.0103502	-0.85518003	392.69562	171.07346	221.62218	343.77649	48.919132	136.34554	176.41125	50.548733	40.065716	0.43563879	0.56436121	0.87542737	0.12457265	0.34720412	0.44923154	219.04082	1.2454154	0.052610155	2.3583474	1.7552285	0.54093188	200.8125
0	O=C1N(c2ccccc2)C(c2ccccc2)C1c1ccccc1	133.5	10	0.5	1	5	3.0775671	8.7923059	1120	35	18	40	51.151588	1.2787898	17	3	0.069767445	18	43	1	3	0.069767445	24	0	12.670417	11.814955	7.8409462	6.9314094	0	299.37299	23	0	21	0	0	0	1	1	0	0	26	15.648053	14.070704	11.360173	9.7828226	0	0.46357921	5.7004399	124	1.5072535	1.4870311	-1.4870311	0.16013785	0.20385383	10.964937	71.392136	0	0	12.949531	0	0	28.926888	159.31375	0	0	0	13.566921	0	0.91075331	0.67922562	0.045662317	0.089246675	0.32077435	0.043584362	270.59772	201.80756	13.566921	26.516451	95.306602	12.949531	1.489	-1.488	1.489	-1.488	0.15983881	0.20362903	0.91075331	0.67922562	0.045662317	0.089246675	0.32077435	0.043584362	270.59772	201.80756	13.566921	26.516451	95.306602	12.949531	0.15983881	0.20362903	16.467455	7.4861112	3.2544379	11.288644	5.0355358	2.1577351	2.4714944	50.197479	21.522518	9.3223019	1	0	0	0	19	13.566921	0	0	0	250.45259	19.649082	0	4.6538	3.1243138	5.2587838	23.862217	0	6.37115	0	4.4107962	264.64777	3.9819686	2.7567475	9.2405005	23.862217	0	3.1243138	14.763915	2.7567475	264.64777	5.2587838	0	20.309999	0.6846084	297.11417	437.29086	4.5580001	3.5182161	-149.48587	-1116.4087	84.230301	-8.6015902	8.6015902	0.059220001	65.526276	16.55183	-0.47834629	44.013901	0.021645883	-1.5395718	-5.0725698	8.8943539	0.34944227	1.1171105	44.492249	3.449944	-149.69243	-1105.9929	66.078827	-8.5542002	8.5542002	-0.13872001	0.59016156	3534.0789	3.4358311	3.2106276	-138.92897	-1095.2604	68.17115	-8.6402998	8.6402998	-0.080700003	541.36157	312.17053	229.19104	508.2767	33.08485	464.82193	341.03625	82.979492	123.78566	0.57663965	0.42336038	0.93888587	0.061114151	0.85861641	0.62996024	334.7739	0.95765841	0.16883428	3.0180478	2.0053737	1.2400992	312.60938
0	O=C(O)c1cc(C)ccc1C	133.5	5	0.40000001	0.66666669	3	2.2397416	6.6242061	148	14	6	21	28.490061	1.3566695	10	4	0.19047619	6	21	1	4	0.19047619	14	0	6.5875125	5.7320509	3.4157648	2.9880338	0	150.177	11	0	9	0	0	0	0	2	0	0	11	8.4307213	6.4307213	5.1090608	3.9543605	0	0.68403846	4.4594316	52	2.5185201	0.91493672	-0.91493672	0.31860021	0.35792962	27.800856	12.796158	0	0	10.324173	14.708499	0	54.167339	24.509808	0	0	0	13.566921	7.7675405	0.72007501	0.60378426	0.12879917	0.27992496	0.39621574	0.15112579	119.27416	100.0116	21.334461	46.367134	65.629684	25.032671	0.91600001	-0.91600001	0.91600001	-0.91600001	0.3176856	0.35698691	0.72007501	0.60378426	0.12879917	0.27992496	0.39621574	0.15112579	119.27416	100.0116	21.334461	46.367134	65.629684	25.032671	0.3176856	0.35698691	9.090909	3.5999999	2.2145329	6.5231295	2.4867532	1.4780163	1.474674	24.111931	11.89007	4.3522305	2	0	0	2	8	0	0	0	0	112.868	14.708499	27.133842	2.0016401	0	7.7454643	0	25.385227	33.418941	0	0	52.929554	0	66.652031	4.2875299	23.862217	0	25.385227	9.5567245	0	52.929554	7.7454643	66.652031	37.299999	0.70885509	165.6413	211.85852	2.214	4.776938	-83.747238	-403.20993	-76.206459	-9.6245003	9.6245003	-0.30393001	31.724804	3.0419612	-0.37821347	20.795135	0.016669128	-3.5318792	0.25936431	1.797554	0.17034489	5.8141208	21.173347	4.6240363	-84.000404	-400.5463	-77.092628	-9.7094402	9.7094402	-0.50563002	0.64075977	827.3045	2.3470967	4.5598092	-78.423363	-395.05582	-81.898262	-9.7072897	9.7072897	-0.37052	338.91376	192.76088	146.15288	252.49196	86.421799	176.56897	133.87604	46.607998	42.692928	0.56876087	0.43123916	0.74500358	0.25499642	0.52098495	0.39501506	180.03687	0.94926697	0.072711535	2.2080648	1.5433064	0.59540641	158.20312
0	O=[N+]([O-])c1cc(ccc1C=Nc1ccccc1)C=Nc1ccccc1	133.5	15	0.46666667	0.875	8	3.6387534	8.9675674	1724	34	18	40	61.080315	1.5270079	15	5	0.11904762	18	42	3	7	0.16666667	21	0	13.318392	11.160254	7.6891179	6.1367512	0	329.35898	25	0	20	0	0	0	3	2	0	0	27	17.484917	13.493353	12.220346	8.9158163	0	0.42433795	5.7548876	124	1.4154668	1.6325805	-1.6325805	0.17165281	0.15822394	45.746735	83.616463	0	0	0	6.6995511	0	63.483059	85.784325	0	0	0	45.2962	0	0.84273559	0.58846968	0.13700119	0.1572644	0.41153029	0.02026321	278.63058	194.56358	45.2962	51.99575	136.06276	6.6995511	1.636	-1.632	1.636	-1.632	0.17114915	0.15808824	0.84273559	0.58178985	0.13700119	0.1572644	0.41821015	0.02026321	278.63058	192.35504	45.2962	51.99575	138.27129	6.6995511	0.17114915	0.15808824	19.753086	10.364081	6.2823148	12.791215	6.5776005	3.9270327	3.3654201	50.105896	20.294106	9.7476263	2	0	0	0	18	11.365152	0	0	0	254.55455	54.029701	0	5.0960002	0	7.0856161	34.428715	50.935009	6.37115	33.57106	0	229.36139	0	8.2702427	10.04884	7.0856161	33.57106	50.935009	6.37115	8.2702427	229.36139	0	34.428715	70.540001	0.73112589	330.62634	450.4819	5.1399999	5.0532084	-174.44145	-1158.8584	136.5676	-9.3066797	9.3066797	-1.3779	76.225082	6.2344856	-3.5177875	51.83746	0.010657714	-4.0092435	1.0049791	3.6272807	0.27060294	13.510223	55.355244	5.1577716	-174.67674	-1153.4882	136.60851	-9.2158899	9.2158899	-1.41956	1.1493231	7932.7192	4.9076805	4.8349347	-159.11389	-1137.3207	114.77118	-9.4844799	9.4844799	-1.43222	617.24207	320.09909	291.94757	525.06488	92.1772	523.68207	476.45844	28.151508	47.22366	0.5185957	0.47298715	0.85066283	0.14933719	0.84842253	0.77191502	356.26328	1.0258907	0.046538949	5.1804376	1.148873	1.1175699	321.04688
0	[N+]=1=NC(C)=C(c2ccccc2)C=1C	133.5	6	0.5	1	3	2.4645982	7.1089563	233	17	6	24	31.931604	1.3304836	11	3	0.12	6	25	3	3	0.12	16	0	7.7811785	6.8867512	4.3078971	3.6606836	0	171.22299	13	0	11	0	0	0	2	0	0	0	14	9.2591486	7.8449349	6.2876935	4.9711971	0	0.64772749	4.8073549	66	1.9935752	1.3150531	-0.31505311	0.26634443	0.19591162	44.339993	32.956509	16.12059	0	0	0	6.6995511	20.956217	61.274521	0	0	0	0	0	0.9632594	0.45095649	0	0.036740594	0.54904348	0.036740594	175.64783	82.230736	0	6.6995511	100.11665	6.6995511	0.61199999	-0.61199999	0.61199999	-0.61199999	0.10457516	0.29411766	1	0.65710014	0	0	0.34289983	0	182.34738	119.8205	0	0	62.52689	0	0.10457516	0.29411766	9.5510206	4.0221605	1.92	6.45082	2.6169817	1.2097924	1.2985907	28.894724	13.345277	5.3376832	1	0	1	0	9	9.4210396	0	9.4210396	0	142.27646	13.399102	0	2.5525	0	18.194534	0	0	3.185575	19.419756	0	91.401497	0	66.652031	5.24054	15.437786	16.663008	0	5.9423227	3.185575	88.215919	2.7567475	66.652031	24.719999	0.67875421	182.34738	252.26067	3.096	2.132668	-86.10701	-484.54477	75.93177	-8.8614798	8.8614798	0.30017999	49.301846	22.046755	-0.077543311	17.050674	0.004970725	1.010092	-0.52525532	5.1944299	5.9469409	5.530273	17.128218	2.0699153	-86.289162	-482.26852	47.50843	-8.9484196	8.9484196	0.11106	0.34728414	1155.8601	2.5905797	2.3376386	-78.56176	-472.52652	54.902599	-8.9807796	8.9807796	0.1648	386.09146	239.78748	146.30397	363.28891	22.80254	177.44273	108.26494	93.483513	69.177803	0.62106395	0.37893605	0.94094008	0.059059948	0.45958734	0.28041267	210.1897	0.92573982	0.14204305	2.2920339	1.7525957	0.86383545	186.04688
0	O=[N+]([O-])c1ccc(cc1)C1OC(=O)c2ccccc2C1C(=O)OC	133.5	11	0.45454547	0.83333331	6	3.213012	8.8984308	1266	42	12	37	59.647415	1.6120923	13	5	0.12820514	12	39	3	5	0.12820514	24	0	12.670206	9.7735023	7.1472783	5.0980763	1	327.29199	24	0	17	0	0	0	1	6	0	0	26	17.26722	11.275657	11.524076	6.9494896	0	0.43739632	5.7004399	126	1.7513762	2.0235655	-2.0235655	0.14562741	0.15714531	53.77285	57.421207	4.9049287	0	0	36.11655	0	41.181789	36.764713	0	0	0	61.064888	5.0075121	0.65504026	0.48616529	0.22304092	0.34495974	0.51383471	0.1219188	194.04549	144.01891	66.072403	102.18895	152.21553	36.11655	2.0250001	-2.023	2.0250001	-2.023	0.14567901	0.15719229	0.65504026	0.48616529	0.22304092	0.34495974	0.51383471	0.1219188	194.04549	144.01891	66.072403	102.18895	152.21553	36.11655	0.14567901	0.15719229	18.781065	8.1314831	3.9077277	13.365939	5.6940284	2.7045848	3.1710849	44.500309	21.215691	8.4110279	2	0	0	0	15	27.133842	0	0	0	183.4471	75.055107	0	2.8585999	0	22.576544	45.861992	50.935009	33.418941	35.383869	4.4107962	141.14548	6.4686494	2.7567475	8.2562904	76.809822	0	50.935009	20.436171	2.7567475	141.14548	15.490929	35.383869	98.419998	0.81889307	296.23444	399.67609	3.223	7.7252092	-194.31326	-1311.2637	-97.09523	-10.41455	10.41455	-1.27086	71.264145	12.512934	-1.4955553	49.580536	0.022130705	-4.5595055	1.2850965	4.3711987	0.40875947	3.4922481	51.076092	7.5417099	-194.80684	-1298.0609	-81.87825	-10.22481	10.22481	-1.4335901	1.4069234	4561.3955	3.7331994	7.5668402	-179.31396	-1287.062	-111.05466	-10.44429	10.44429	-1.31203	529.1571	298.14343	231.0137	368.39536	160.76176	603.74042	467.34073	67.12973	136.39972	0.56343079	0.43656918	0.69619274	0.30380723	1.1409473	0.88317949	319.9765	1.1544691	0.14284398	3.2821732	1.5769008	1.2404877	283.5
0	O=C(OC1COC(C#N)C(OC(=O)C)C1OC(=O)C)C	133.5	8	0.5	1	4	2.8877068	8.3985548	779	28	0	35	58.250511	1.6643003	15	10	0.2857143	0	35	3	10	0.2857143	31	1	11.32146	8.0165081	5.8767591	3.1969235	1	285.25198	20	0	12	0	0	0	1	7	0	0	20	15.284093	8.4556656	9.3454428	3.5485475	0	0.4689956	5.321928	94	2.8755121	2.2655673	-2.2655673	0.11453398	0.15741023	94.631508	60.843117	14.714787	4.9049287	0	44.125496	0	0	0	0	17.742489	0	40.700764	10.015024	0.67032152	0.23796833	0.17629352	0.32967848	0.76203167	0.15338497	192.83682	68.458275	50.715786	94.841286	219.21983	44.125496	2.263	-2.266	2.263	-2.266	0.11444984	0.15754634	0.67032152	0.23796833	0.17629352	0.32967848	0.76203167	0.15338497	192.83682	68.458275	50.715786	94.841286	219.21983	44.125496	0.11444984	0.15754634	18.049999	8.4444447	5.7315297	14.452118	6.6763701	4.4897242	4.8243847	37.835896	27.596106	6.6815472	5	0	0	0	9	60.94701	0	0	0	164.4174	51.636765	0	-0.29611599	0	23.236393	141.4608	68.587364	0	0	0	0	0	99.978043	6.2014999	115.5862	31.059357	0	42.476345	0	0	44.162651	99.978043	111.92	0.83815539	287.6781	340.33307	-0.98351997	3.3300638	-181.82497	-1182.6636	-261.9743	-11.06747	11.06747	0.83241999	35.605686	14.586223	-4.7283111	15.09751	0.011422208	-0.57522255	0.49970192	2.5804403	0.65575171	2.8303893	19.825821	3.1997929	-182.49516	-1158.5913	-240.02039	-11.34884	11.34884	0.59495002	0.5285638	2585.2683	3.0104988	3.5879111	-167.83389	-1157.0925	-246.51582	-11.2231	11.2231	0.71779001	482.98492	360.63254	122.35239	394.69803	88.286903	816.11139	277.25052	238.28014	538.8609	0.74667454	0.25332549	0.81720567	0.18279432	1.6897244	0.57403558	293.29526	1.1421502	0.13472535	2.6302626	1.9879835	0.96543664	249.75
0	O=C1OC(Cc2cc(OC)ccc12)(C(=O)OC)C(=O)OC	133.60001	9	0.44444445	0.80000001	5	2.9303885	8.5323496	838	39	6	35	53.267483	1.5219281	14	8	0.22222222	6	36	3	8	0.22222222	27	0	11.796896	8.9391575	6.0528789	3.1951406	1	294.259	21	0	14	0	0	0	0	7	0	0	22	15.620955	9.7925291	9.9787292	4.1388116	0	0.46827638	5.4594316	108	2.2422464	2.1780474	-2.1780474	0.14011097	0.1597317	94.433594	59.64315	0	0	0	14.708499	29.416998	38.973251	0	0	0	0	43.204517	7.5112681	0.67056561	0.31153786	0.17616299	0.32943437	0.68846214	0.15327139	193.05	89.689041	50.715786	94.841286	198.20224	44.125496	2.1789999	-2.178	2.1789999	-2.178	0.13997246	0.15977961	0.67056561	0.31153786	0.17616299	0.32943437	0.68846214	0.15327139	193.05	89.689041	50.715786	94.841286	198.20224	44.125496	0.13997246	0.15977961	17.355371	7.0507812	3.2	13.397159	5.3668728	2.4095767	3.4238498	39.589104	25.842897	7.1606336	3	0	0	0	10	40.700764	0	0	0	174.62634	62.599041	0	0.49287	10.999887	23.236393	80.724098	0	30.233366	125.02001	0	52.929554	0	5.2434282	6.88765	104.58631	10.999887	0	11.614578	0	71.797958	23.236393	106.1516	88.129997	0.82520419	287.8913	356.58932	1.471	6.2433791	-183.32782	-1173.3359	-242.78639	-9.7137403	9.7137403	-0.68022001	69.095161	17.073786	3.0263896	43.219181	0.054532055	-6.2635508	0.94699818	3.3102112	0.4060654	4.4904504	40.192795	6.3518491	-183.98077	-1163.8302	-241.61299	-9.5965996	9.5965996	-0.86870003	0.6157738	3197.1479	3.2962222	6.0328412	-170.41101	-1153.5934	-246.41505	-9.7498398	9.7498398	-0.72446001	512.58777	368.73349	143.85431	392.45712	120.13068	803.47028	313.3147	224.87917	490.15555	0.71935672	0.28064325	0.76563883	0.23436119	1.5674783	0.61124104	298.01093	1.126822	0.1604767	3.2055042	1.7291909	1.2841103	261.14062
0	O=C1OC(c2ccccc2)(c2ccccc2)C2(OC(C)(C)C1CC2)C	134	8	0.5	1	4	2.8105204	9.0717583	1184	55	12	49	62.219299	1.2697816	24	5	0.096153848	12	52	1	5	0.096153848	39	0	14.989811	13.765066	8.9311399	7.9105191	1	336.431	25	0	22	0	0	0	0	3	0	0	28	17.708897	15.294683	11.890412	9.8441534	0	0.43513325	5.8073549	144	1.8050351	1.6892135	-1.6892135	0.15939079	0.21515062	59.715405	42.653858	0	0	0	14.708499	0	78.062737	122.54904	0	0	0	16.070677	2.503756	0.90102142	0.65182781	0.055237655	0.098978586	0.34817219	0.043740932	302.98105	219.18622	18.574432	33.282932	117.07777	14.708499	1.6900001	-1.686	1.6900001	-1.686	0.1591716	0.2153025	0.90102142	0.65182781	0.055237655	0.098978586	0.34817219	0.043740932	302.98105	219.18622	18.574432	33.282932	117.07777	14.708499	0.1591716	0.2153025	18.367348	6.5578513	2.8359375	14.467801	5.1107216	2.1924849	2.9576361	57.129032	31.026968	9.7930164	2	0	0	0	21	16.070677	0	0	0	284.55292	17.212255	0	4.7624002	0	7.7454643	45.861992	0	10.781946	0	0	176.43184	37.736813	99.978043	9.6166	45.861992	0	4.4107962	6.37115	0	214.16866	7.7454643	99.978043	35.529999	0.69676805	336.26398	482.84503	5.2620001	3.5421464	-177.88412	-1516.0889	60.99091	-6.46559	6.46559	-2.12182	309.80933	149.94884	-0.89166826	95.169914	0.24074815	1.8008053	2.8940709	34.038029	0.28785324	28.165874	95.931953	2.8584852	-178.30495	-1480.8396	81.855881	-6.4295998	6.4295998	-2.5464399	0.29887292	3544.7405	3.2459679	3.2827358	-167.00714	-1485.5408	59.00716	-6.5036201	6.5036201	-2.51811	544.14227	336.59198	207.55029	507.36188	36.780392	568.84045	349.92978	129.04169	218.91064	0.61857349	0.38142651	0.93240666	0.067593336	1.0453892	0.64308512	350.81174	1.0031019	0.23449412	2.733007	2.1109412	1.3234475	335.39062
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	134	15	0.46666667	0.875	8	3.6337068	9.9099007	3367	59	23	47	86.09758	1.8318633	13	7	0.14	23	50	3	7	0.14	24	0	17.837925	12.005553	11.020103	6.8034182	0	479.42499	34	0	22	0	0	0	3	8	0	1	37	24.457455	14.38854	16.196415	9.7491493	0	0.34317648	6.2094536	182	1.5123746	3.0720408	-3.0720408	0.10977775	0.1517615	77.946503	63.506084	0	0	8.458519	32.741776	4.1846013	49.019615	54.162773	0	0	0	81.429016	37.918884	0.59759218	0.54359502	0.29154199	0.40240782	0.45640495	0.11086582	244.63498	222.53029	119.3479	164.73279	186.83748	45.384895	3.0739999	-3.069	3.0739999	-3.069	0.10962915	0.15184098	0.59759218	0.54359502	0.29154199	0.40240782	0.45640495	0.11086582	244.63498	222.53029	119.3479	164.73279	186.83748	45.384895	0.10962915	0.15184098	27.046019	11.588477	5.95684	19.290987	8.1745214	4.169281	4.6380758	60.004311	26.07369	11.913478	4	0	0	0	19	56.468704	0	0	0	226.35278	117.29295	0	4.2217999	0	87.627129	6.8792672	101.87002	29.804539	12.835588	0	237.99579	0	5.513495	11.70161	95.939255	19.596598	104.97148	5.9423227	14.147891	229.36139	5.6876111	6.8792672	168.88	0.88163137	409.36777	543.79303	4.2680001	4.7124887	-275.88345	-2100.429	56.59832	-10.40953	10.40953	-1.92335	83.271469	16.248043	-8.4398336	53.769596	0.12228978	-19.043013	1.0997821	6.2229524	1.2477741	5.8088078	62.209431	5.9170017	-277.76535	-2072.0554	176.59521	-10.44248	10.44248	-2.02824	1.8178607	11314.378	4.8579721	4.8046236	-252.27986	-2046.2281	22.107349	-10.48875	10.48875	-1.9313999	687.67944	346.95291	340.72656	433.02777	254.6517	1066.5332	1045.6898	6.2263436	20.843412	0.50452709	0.49547294	0.62969422	0.37030581	1.5509162	1.5206064	433.86612	1.2379246	0.083120681	4.0381346	2.5441463	1.1642208	387.28125
0	O=C(OC)Oc1ccccc1C(=O)O	134	7	0.42857143	0.75	4	2.6747155	7.3218002	308	18	6	22	33.968529	1.5440241	8	6	0.27272728	6	22	2	6	0.27272728	14	0	7.3896079	5.309401	3.729826	2.0773504	0	196.15799	14	0	9	0	0	0	0	5	0	0	14	10.552042	6.1378284	6.6470656	2.9831634	0	0.59167278	4.8073549	64	2.4787591	1.561648	-1.561648	0.26340315	0.20966749	24.997658	32.066242	8.458519	0	10.324173	14.708499	20.958479	24.509808	24.509808	0	0	13.566921	18.574432	7.7675405	0.57144707	0.44366187	0.19910437	0.42855296	0.55633813	0.22944859	114.54204	88.928513	39.908894	85.900047	111.51357	45.99115	1.562	-1.5599999	1.562	-1.5599999	0.2631242	0.20961538	0.57144707	0.44366187	0.19910437	0.42855296	0.55633813	0.22944859	114.54204	88.928513	39.908894	85.900047	111.51357	45.99115	0.2631242	0.20961538	12.071428	5.7777777	3.5918367	8.6939182	4.0449219	2.4602857	2.5118728	25.184343	14.493656	4.7786608	3	0	0	2	6	13.566921	0	0	0	101.10094	49.133011	27.133842	1.53	10.999887	17.548782	10.999887	25.385227	27.047791	35.383869	0	70.572739	0	29.105644	4.6434302	58.724319	10.999887	25.385227	8.4290028	0	70.572739	17.548782	35.383869	72.830002	0.83699393	200.44208	234.36012	1.8	5.935154	-124.21263	-622.15076	-178.16203	-10.36344	10.36344	-0.89278001	45.370804	12.315253	-3.6243179	23.200813	0.068627521	-3.8984859	0.20426272	2.1602995	0.21176954	7.421545	26.825132	5.5742769	-124.65578	-614.62573	-181.21246	-10.03462	10.03462	-0.83287001	0.77125019	1269.7566	2.544235	5.7092609	-115.25527	-610.42023	-180.05611	-10.39004	10.39004	-0.89384001	375.71179	218.1266	157.58521	242.40555	133.30626	340.71375	245.83292	60.541397	94.880829	0.58056891	0.41943106	0.64519012	0.35480988	0.90684867	0.65431249	202.52982	1.1537645	0.21013889	2.2431283	1.5585356	1.0282704	170.01562
0	Fc1ccc(cc1)C=C(C#N)c1[nH0]c2ccccc2[nH0]1C	134	11	0.45454547	0.83333331	6	3.2137449	8.4865379	942	32	15	33	49.203701	1.4910213	12	4	0.11428571	16	35	1	5	0.14285715	17	1	11.415758	9.6961527	6.4802976	4.7260675	0	277.302	21	0	17	0	1	0	3	0	0	0	23	14.819627	11.53517	10.185872	6.8409014	0	0.48250595	5.523562	110	1.5867494	1.3514342	-1.3514342	0.11243075	0.24133946	36.034847	53.996117	29.320351	11.190562	0	0	0	63.483059	49.019615	0	17.742489	17.591211	0	0	0.93680823	0.53106296	0.063191757	0.063191757	0.46893704	0	260.78705	147.83638	17.591211	17.591211	130.54187	0	1.354	-1.353	1.354	-1.353	0.11225997	0.24094604	0.93680823	0.53106296	0.063191757	0.063191757	0.46893704	0	260.78705	147.83638	17.591211	17.591211	130.54187	0	0.11225997	0.24094604	15.879017	7.0507812	3.5045972	10.128088	4.3851385	2.1374781	2.1149082	41.778515	18.281485	8.1039848	2	0	0	0	15	23.425066	0	0	0	221.82198	24.589664	0	4.407084	0	18.684622	0	47.661102	5.513495	0	0	157.74034	17.643185	47.8573	8.1526003	0	64.704094	0	22.115242	16.594868	141.14548	17.643185	32.897186	41.610001	0.73420548	278.37827	377.68988	3.875	3.0557051	-149.35747	-921.72546	103.16509	-9.0142097	9.0142097	-0.82270998	52.965309	4.1037836	0.46947283	36.44986	0.02839133	-2.8764367	0.004666735	3.408952	0.12141087	8.9696579	35.980385	3.4559371	-149.22943	-917.81384	70.445839	-8.9753704	8.9753704	-0.75292999	0.78039759	4400.2441	3.9834731	3.529968	-135.43599	-897.57031	81.141663	-9.0057802	9.0057802	-0.92721999	510.60452	279.0426	231.5619	460.93323	49.671295	377.82367	313.30325	47.48069	64.520416	0.5464946	0.45350543	0.90272063	0.097279392	0.73995364	0.6135928	296.46048	1.0222526	0.029737556	3.8217356	1.586634	0.65904224	271.26562
0	s1cccc1C(=O)C=1SC(=N)N(N=1)c1ccccc1	134	10	0.5	1	5	3.1028988	8.1915598	714	26	11	28	51.216007	1.8291432	9	3	0.1	11	30	3	4	0.13333334	16	0	11.370967	7.1188021	7.2351942	3.3660254	0	287.367	19	0	13	0	0	0	3	1	0	2	21	13.242276	8.5436058	9.2540197	4.8914113	0	0.51875818	5.3923173	100	1.5784189	1.4744589	-1.4744589	0.14184666	0.19353715	4.2653861	36.557255	0	50.221867	8.458519	0	0	48.455029	61.274521	14.230966	9.4210396	0	25.763725	0	0.86768812	0.61529607	0.099609099	0.13231188	0.38470396	0.032702785	224.42606	159.14528	25.763725	34.222244	99.503029	8.458519	1.475	-1.475	1.475	-1.475	0.14169492	0.19322033	0.86768812	0.61529607	0.099609099	0.13231188	0.38470396	0.032702785	224.42606	159.14528	25.763725	34.222244	99.503029	8.458519	0.14169492	0.19322033	13.959184	6.1854935	3.0295858	10.479301	4.5632524	2.2046993	2.5168262	38.783138	17.336863	7.8747168	3	0	0	1	11	22.987961	0	0	0	172.14986	37.000309	17.742489	3.2044699	3.0017917	7.5025969	0	0	25.220617	16.663008	0	170.99026	0	66.253975	8.0324202	23.862217	16.663008	34.673759	1.3584013	2.7567475	139.3183	7.5025969	63.497231	56.52	0.84370291	258.64832	340.60211	4.257	4.1552844	-135.0634	-818.66943	115.93133	-8.7536802	8.7536802	-0.88310999	50.37056	20.238691	-0.21821257	21.126526	0.086723357	-4.640626	-1.6823167	3.0484517	0.13588303	7.5524855	21.344738	3.2809076	-138.22089	-822.58386	80.930008	-9.0985899	9.0985899	-0.88564998	0.7018258	3356.4329	3.4175944	3.5159473	-122.61752	-790.93573	111.06609	-8.9511099	8.9511099	-1.09187	491.25003	231.93843	259.31158	423.59521	67.6548	342.10919	382.48459	27.373158	40.375408	0.47213927	0.5278607	0.86228031	0.13771968	0.69640541	0.77859455	276.20734	1.1506187	0.10447703	3.5715826	1.462997	1.1544392	249.75
0	S1c2[nH0][nH0]c([nH0]2N=C1c1cccc2ccccc21)COc1ccccc1	134	14	0.5	1	7	3.5570376	9.0826302	1776	40	21	40	65.13559	1.6283898	14	4	0.090909094	22	44	1	4	0.090909094	21	0	14.557158	11.13531	9.0711823	5.8356042	0	358.42499	26	0	20	0	0	0	4	1	0	1	30	17.346724	13.23384	12.882143	8.3577385	0	0.43230852	5.9068904	144	1.1707585	1.6201681	-1.6201681	0.13476972	0.20795996	2.2085397	68.173927	23.626905	11.190562	13.166624	0	0	48.687504	122.54904	18.842079	9.4210396	0	0	2.503756	0.95108664	0.63053167	0.007815202	0.048913386	0.36946833	0.041098185	304.69958	202.00342	2.503756	15.670381	118.36655	13.166624	1.62	-1.619	1.62	-1.619	0.1345679	0.20815319	0.95108664	0.63053167	0.007815202	0.048913386	0.36946833	0.041098185	304.69958	202.00342	2.503756	15.670381	118.36655	13.166624	0.1345679	0.20815319	18.055555	8.1632652	3.8058028	12.70432	5.6562176	2.6080689	2.7637846	52.6371	22.800898	10.348335	3	0	0	0	17	28.263119	0	0	0	238.14665	43.995075	0	4.3642998	10.999887	36.224491	0	0	5.513495	17.356087	0	216.86414	0	58.389229	10.2742	0	62.76548	0.69307917	10.756924	5.1459289	232.64447	1.1219065	32.21954	52.299999	0.77336037	320.36996	463.46439	5.0960002	5.444663	-177.37891	-1274.7896	179.04567	-9.1189899	9.1189899	-1.0876499	83.792519	19.750828	2.7335773	47.733704	0.010851975	-2.3709953	0.022984033	6.0037656	0.54537195	10.270385	45.000126	5.4317317	-179.13327	-1272.3574	111.25704	-8.9700804	8.9700804	-0.98088998	0.48273906	6279.2192	4.1855612	5.6654315	-160.8372	-1241.9913	156.19316	-9.2602196	9.2602196	-1.4233	612.37726	294.16962	318.20761	595.49945	16.877769	476.55481	515.1781	24.037979	38.623322	0.48037323	0.5196268	0.97243893	0.027561067	0.77820462	0.84127575	358.54904	1.0892308	0.12447302	3.9932208	2.000634	1.4088377	329.0625
0	O=C1Nc2ccc(cc2CC1)CCC(=O)OC	134	11	0.45454547	0.83333331	6	3.1622183	7.8346472	570	23	6	32	48.536037	1.5167512	15	5	0.15151516	6	33	2	5	0.15151516	25	0	9.785223	8.0604782	5.6728683	4.1522474	1	233.267	17	0	13	0	0	0	1	3	0	0	18	12.250712	8.8364992	8.1858721	5.0993195	0	0.54234898	5.1699252	84	1.7494414	1.4357827	-1.4357827	0.18263113	0.22697708	83.222923	25.592316	0	8.6190128	12.949531	14.708499	0	34.074608	24.509808	0	0	0	27.133842	2.6406472	0.75398487	0.37848985	0.12754053	0.2460151	0.62151015	0.11847457	176.01868	88.35891	29.774488	57.432518	145.09229	27.65803	1.436	-1.436	1.436	-1.436	0.18245125	0.2270195	0.75398487	0.37848985	0.12754053	0.2460151	0.62151015	0.11847457	176.01868	88.35891	29.774488	57.432518	145.09229	27.65803	0.18245125	0.2270195	13.432098	6.25	3.7288942	10.304591	4.7084622	2.7686629	2.8540459	36.387894	20.890104	6.4923773	2	0	0	1	10	27.133842	0	0	5.6825762	150.73497	36.861336	0	1.6768399	0	31.014997	58.724319	0	6.37115	73.120682	0	52.929554	37.736813	2.7567475	6.3729701	58.724319	0	0	6.37115	20.767498	128.40317	13.004248	35.383869	55.400002	0.73986244	233.45119	315.28427	1.219	2.4337125	-131.83508	-758.61383	-116.79106	-8.8350496	8.8350496	-0.075659998	34.02705	6.8987288	-4.4001431	25.571604	0.22174014	-6.0955801	0.2812894	2.6240528	2.7379191	-1.5703646	29.971748	2.1509488	-132.21414	-752.737	-110.47383	-8.8942204	8.8942204	-0.26592001	0.5149675	3542.3	3.8968709	2.4824688	-122.09725	-743.43591	-116.03132	-8.7395296	8.7395296	-0.17261	470.79428	333.46918	137.3251	368.64648	102.14779	478.86176	197.19884	196.14409	281.6629	0.70831192	0.29168811	0.78303093	0.21696904	1.0171359	0.41886413	262.70651	1.0412979	0.037682928	3.7396564	1.3610417	0.72594547	224.01562
0	Clc1ccc(cc1)c1[nH0]c(sc1)C(C#N)=Cc1ccc(N(C)C)cc1	134	15	0.46666667	0.875	8	3.6304376	8.9618053	1695	36	17	41	64.466187	1.572346	16	7	0.1627907	17	43	1	8	0.18604651	24	1	15.473782	11.773502	8.9340401	5.25876	0	365.888	25	0	20	1	0	0	3	0	0	1	27	17.81119	13.819627	12.062881	7.5656462	0	0.42433795	5.7548876	128	1.4466943	1.3551117	-1.3551117	0.13271281	0.20679416	45.487228	51.561951	20.299505	19.760618	0	0	0	112.16898	92.832527	0	17.742489	0	5.6825762	0	0.9844541	0.62490875	0.015545878	0.015545878	0.37509122	0	359.8533	228.42657	5.6825762	5.6825762	137.1093	0	1.35	-1.354	1.35	-1.354	0.13333334	0.20679468	0.9844541	0.61886686	0.015545878	0.015545878	0.38113317	0	359.8533	226.21803	5.6825762	5.6825762	139.31784	0	0.13333334	0.20679468	19.753086	9.2739229	5.2584882	15.159446	7.033102	3.9524269	4.2647171	54.248688	24.151312	10.614292	2	0	0	0	19	23.425066	0	0	0	308.64737	22.074715	0	5.6199841	3.1243138	16.78553	0	47.661102	4.115149	65.794373	0	169.59	17.643185	73.183083	10.7153	0	47.844887	3.1243138	20.716896	15.385252	156.96149	17.643185	136.2207	39.919998	0.76183444	365.53586	480.27231	4.9910002	3.082679	-172.01942	-1167.4275	141.45226	-8.23631	8.23631	-0.91469002	75.671127	12.622631	-0.78637719	49.752312	0.012069991	-3.487576	0.79502243	5.239543	0.19363886	7.2495475	50.538689	3.0844769	-172.7984	-1163.854	131.5386	-8.5220098	8.5220098	-1.0641	0.25053251	9563.2227	5.1124377	1.6351125	-156.2188	-1139.3333	137.3255	-8.5798502	8.5798502	-1.32359	638.31305	329.76944	302.97733	634.02899	4.2840862	445.18872	410.23132	26.792089	34.957413	0.51662648	0.47465321	0.9932884	0.006711576	0.69744575	0.64268047	381.98776	1.0461882	0.02498983	5.0364995	1.6914188	0.79617846	349.73438
0	Clc1ccc(Cl)c(NN=C(C#N)c2scc([nH0]2)c2ccccc2)c1	134	13	0.46153846	0.85714287	7	3.5056992	8.8579779	1481	34	17	34	60.267586	1.7725761	10	5	0.1388889	17	36	1	6	0.16666667	17	1	14.530325	9.1961527	8.5087996	4.6873927	0	373.267	24	0	17	2	0	0	4	0	0	1	26	16.940947	11.112519	11.669035	6.7659864	0	0.43739632	5.7004399	122	1.4603705	1.4538963	-1.4538963	0.12465336	0.17659637	4.5197463	64.982933	20.299505	35.079182	0	0	0	38.973251	134.66937	0	31.038883	0	5.6825762	0	0.98304951	0.62749273	0.016950494	0.016950494	0.37250727	0	329.5629	210.36409	5.6825762	5.6825762	124.88137	0	1.4529999	-1.454	1.4529999	-1.454	0.12456986	0.17675379	0.98304951	0.62749273	0.016950494	0.016950494	0.37250727	0	329.5629	210.36409	5.6825762	5.6825762	124.88137	0	0.12456986	0.17675379	18.781065	9.087347	5.0192595	15.095017	7.2298927	3.9641559	4.5473065	48.247929	16.69207	9.9819279	3	0	0	1	16	32.846104	0	0	9.4210396	254.72456	28.774267	0	5.509284	0	37.430504	0	47.661102	0.92957383	16.663008	0	169.90501	0	112.33173	10.04647	0	64.507896	0	17.531321	33.588512	156.96149	2.7567475	109.57497	61.07	0.85637921	335.24545	435.86649	5.006	3.134984	-176.93292	-1106.2809	160.87424	-8.66712	8.66712	-1.19359	65.12262	12.868373	1.5404344	44.097481	0.0000984	-4.6365204	0.70251024	3.6798863	0.54143125	3.7742708	42.557045	2.3933237	-176.82079	-1102.8096	139.63103	-8.9504499	8.9504499	-1.37035	0.6278528	8314.7227	4.7196965	2.5807607	-157.52264	-1073.4725	159.96756	-8.9343395	8.9343395	-1.55726	599.11438	255.13388	343.98047	594.67725	4.4370804	370.70953	500.14758	88.846581	129.43805	0.42585173	0.57414824	0.99259394	0.007406066	0.61876255	0.83481157	354.83734	1.1199759	0.0000129	4.8623347	1.6415313	0.017475747	333.28125
0	O=[N+]([O-])c1ccc2cc(OC)ccc2c1	134	9	0.44444445	0.80000001	5	2.8476796	7.4918609	368	22	10	24	38.701141	1.6125475	9	3	0.12	11	25	1	3	0.12	13	0	8.1360598	6.4641018	4.4271955	3.2260678	0	203.19699	15	0	11	0	0	0	1	3	0	0	16	10.836499	7.5520415	7.2027087	4.5993195	0	0.59002918	5	76	1.9082549	1.0448933	-1.0448933	0.26004741	0.33294633	49.507465	50.875027	0	0	0	6.6995511	0	41.181789	12.254904	0	0	0	33.931049	2.503756	0.78099221	0.4563081	0.18499187	0.21900776	0.54369187	0.034015894	153.81918	89.871498	36.434803	43.134354	107.08205	6.6995511	1.045	-1.044	1.045	-1.044	0.26028708	0.33333334	0.78099221	0.4563081	0.18499187	0.21900776	0.54369187	0.034015894	153.81918	89.871498	36.434803	43.134354	107.08205	6.6995511	0.26028708	0.33333334	11.484375	4.8884296	2.5714285	7.9726634	3.2955642	1.692084	1.7516283	28.867138	13.010863	5.5586767	0	0	0	0	10	0	0	0	0	138.95451	51.592876	0	2.7565999	10.999887	7.0856161	0	50.935009	0	35.383869	0	111.00504	0	8.0001755	5.7154398	7.0856161	10.999887	50.935009	5.2434282	7.9026761	105.85911	0	35.383869	55.049999	0.78188843	196.95354	259.87976	3.0929999	6.5785799	-116.92966	-608.96088	6.35184	-9.1658096	9.1658096	-1.26051	50.218334	9.2827244	-2.2421768	36.210018	0.000293971	-7.9521856	0.92081952	3.7987337	0.12673345	0.005743549	38.452194	6.6524506	-117.19712	-605.35852	16.020861	-9.0814695	9.0814695	-1.3631999	1.0742322	2049.0117	3.1755106	6.6182189	-107.61184	-594.36169	-6.1906199	-9.3029003	9.3029003	-1.3598599	395.06531	234.53458	160.53073	298.12698	96.938309	245.08862	167.59409	74.00383	77.494537	0.59366024	0.40633973	0.75462711	0.24537286	0.62037498	0.42421868	215.20819	1.0585761	0.00730354	3.055717	1.4207432	0.26114386	191.95312
0	O=[N+]([O-])c1ccc(cc1)CC(C#N)c1ccccc1	134	11	0.45454547	0.83333331	6	3.2471344	8.175458	772	26	12	31	47.957176	1.5470057	12	5	0.15625	12	32	1	5	0.15625	18	1	10.191533	8.4806099	5.8835649	5.0712028	0	252.27299	19	0	15	0	0	0	2	2	0	0	20	13.664926	10.087576	9.2027082	7.0075679	0	0.5023343	5.321928	92	1.7685678	1.1997145	-1.1997145	0.22600496	0.21532586	33.040581	66.9814	0	0	0	6.6995511	0	13.118393	85.784325	0	17.742489	0	33.931049	0	0.84208727	0.58522171	0.13187462	0.15791275	0.41477826	0.026038121	216.66719	150.57626	33.931049	40.6306	106.72153	6.6995511	1.202	-1.197	1.202	-1.197	0.22545756	0.21553884	0.84208727	0.58522171	0.13187462	0.15791275	0.41477826	0.026038121	216.66719	150.57626	33.931049	40.6306	106.72153	6.6995511	0.22545756	0.21553884	15.39	7.6952662	4.5	10.137552	4.9388866	2.8296666	2.6351695	38.205517	15.034484	7.3476148	1	0	0	0	15	17.742489	0	0	0	189.0381	40.6306	0	3.444654	0	7.0856161	0	98.596107	6.37115	18.868406	4.4107962	158.78867	0	2.7567475	7.1596398	7.0856161	31.059357	50.935009	27.383692	2.7567475	177.65706	0	0	69.610001	0.73756635	257.29779	342.0343	3.322	6.7681665	-135.99019	-809.14709	74.387016	-10.06155	10.06155	-1.1992	50.028648	4.3526587	-1.2102902	39.043842	0.00195945	-4.2592235	0.59008443	4.4471145	0.13549836	1.5929903	40.254131	6.8407269	-136.18123	-804.87579	93.752167	-9.8632698	9.8632698	-1.3966399	1.3313078	3851.5066	3.9073286	6.896976	-124.43313	-789.98737	68.498528	-10.21209	10.21209	-1.29254	484.29849	249.49841	234.80009	398.1669	86.131615	299.89709	281.05573	14.698313	18.841373	0.51517487	0.48482516	0.82215178	0.17784819	0.61924016	0.58033568	277.84558	1.0239391	0.049059138	3.5456281	1.3571062	0.78533167	246.375
0	o1c2CCC(C)(c3cc(oc3c2c2ccccc12)C)c1ccccc1	134.5	11	0.45454547	0.83333331	6	3.0940762	9.0317812	1286	49	20	45	54.652901	1.2145089	20	3	0.06122449	21	49	0	3	0.06122449	28	0	14.504212	13.687716	8.8389874	8.0224905	0	328.41098	25	0	23	0	0	0	0	2	0	0	29	17.018297	15.604083	12.165651	10.532659	0	0.44574744	5.8579812	146	1.468909	1.5505041	-1.5505041	0.092253372	0.29638132	55.772251	44.8624	33.834076	0	0	0	0	54.167339	116.78691	0	0	0	0	5.0075121	0.98386914	0.56683141	0.016130865	0.016130865	0.43316856	0	305.42297	175.96176	5.0075121	5.0075121	134.46873	0	1.549	-1.55	1.549	-1.55	0.092317626	0.29677418	0.98386914	0.56683141	0.016130865	0.016130865	0.43316856	0	305.42297	175.96176	5.0075121	5.0075121	134.46873	0	0.092317626	0.29677418	17.122473	6.5578513	2.7493491	12.063479	4.5470452	1.8835394	2.1941273	55.419861	25.69614	9.9914207	0	0	0	0	19	0	0	0	0	257.353	38.841591	0	6.2533898	0	0	0	0	17.268791	37.883099	0	192.47542	18.868406	66.652031	9.9870005	19.014692	0	0	17.268791	16.043571	214.16866	0	66.652031	26.280001	0.69212854	310.43048	474.4942	6.1989999	1.2450502	-167.2952	-1322.2759	40.417568	-8.1627703	8.1627703	-0.32106	60.000393	9.2144899	-2.2399158	43.24361	0.026480902	-2.0110795	0.60479963	7.1333447	0.14769609	-0.22233188	45.483524	0.75229979	-167.6266	-1312.162	13.74842	-8.3111095	8.3111095	-0.46662	0.62150562	4188.9814	3.5714567	0.92135173	-156.91026	-1302.5957	18.07029	-8.2895803	8.2895803	-0.39842999	567.43774	368.0542	199.38358	556.09027	11.347487	570.11597	309.04456	168.67062	261.07141	0.64862478	0.35137522	0.98000222	0.019997766	1.0047197	0.5446316	350.62604	0.9941963	0.19305699	3.1717854	2.0500367	1.3936269	330.32812
0	ClCc1c(C)c(C)c(C)c(C)c1CCl	134.5	6	0.33333334	0.5	4	2.3594894	7.3626356	271	25	6	30	38.187168	1.2729056	16	6	0.2	6	30	0	6	0.2	24	0	10.682	8.4142132	5.8106742	4.2071066	1	231.166	14	0	12	2	0	0	0	0	0	0	14	10.878315	8.878315	6.5401111	5.1258979	0	0.59167278	4.8073549	68	2.8670244	0.62105578	-0.62105578	0.07756342	0.19382812	90.271217	0	0	0	0	0	0	88.241951	0	59.163895	0	0	0	0	1	0.62019384	0	0	0.37980619	0	237.67706	147.40584	0	0	90.271217	0	0.62400001	-0.62	0.62400001	-0.62	0.07692308	0.19354838	1	0.62019384	0	0	0.37980619	0	237.67706	147.40584	0	0	90.271217	0	0.07692308	0.19354838	12.071428	4.6799998	2.0204082	12.433303	4.8318233	2.0897577	4.2911091	36.148689	18.331312	6.4202323	0	0	0	0	14	0	0	0	0	226.28833	0	0	4.9306798	0	0	0	0	19.113449	0	0	0	0	249.96822	6.4913998	0	0	0	19.113449	0	38.366875	0	211.60135	0	0.75210935	237.67706	307.35687	4.5380001	2.1580024	-108.64381	-630.14258	-29.402571	-9.1528196	9.1528196	-0.12077	45.853813	2.75302	-0.68585736	34.470695	0.024995217	-0.68438333	0.36972004	6.8114843	0.021803232	1.4238994	35.156551	2.5439315	-107.15106	-622.21655	-14.69875	-9.5437298	9.5437298	-0.73597997	0.19987039	1867.7004	2.8424423	1.8910899	-99.870689	-618.49432	-26.95051	-9.2410603	9.2410603	-0.22657999	425.03064	216.36496	208.6657	425.03064	0	135.01173	129.37273	7.6992536	5.6389971	0.50905728	0.49094272	1	0	0.31765175	0.30438447	253.93546	0.99446285	0.094922245	2.1534643	2.1417434	0.66347057	232.45312
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.Nc1ccc(C=Cc2ccccc2)c(N)c1	134.5	10	0.60000002	1.5	4	2.9156251	8.6954546	893	45	18	49	87.934227	1.794576	17	8	0.16	18	50	4	9	0.18000001	28	0	16.321247	10.928204	8.7813244	6.2141018	0	439.384	32	0	20	0	0	0	5	7	0	0	33	23.836134	13.104083	15.095132	8.8989792	0	0.3448742	6.044394	156	0.0000000106	3.0562291	-3.0562291	0.10263936	0.11432292	13.399102	87.778542	34.476051	0	18.782692	6.6995511	13.399102	28.926888	98.03923	0	0	0	101.79314	21.069778	0.61885494	0.58871394	0.28952244	0.38114506	0.41128609	0.091622613	262.61981	249.82904	122.86292	161.74426	174.53505	38.881344	3.0550001	-3.0550001	3.0550001	-3.0550001	0.10278232	0.11423896	0.61885494	0.58871394	0.28952244	0.38114506	0.41128609	0.091622613	262.61981	249.82904	122.86292	161.74426	174.53505	38.881344	0.10278232	0.11423896	28.23875	13.777778	8.9506168	19.536709	9.4093151	6.0569458	5.7445951	57.649483	21.032518	11.115478	1	0	0	3	17	0	0	0	35.484978	206.20311	143.74942	13.566921	4.1381998	91.179604	21.256849	0	152.80502	6.37115	0	0	176.43184	35.286369	19.027166	11.87068	21.256849	25.385227	152.80502	11.614578	13.783738	242.22621	35.286369	0	209.73	0.83653718	424.36407	525.24146	4.7360001	2.8258743	-262.85031	-2115.5596	57.628971	-8.3765202	8.3765202	-2.0715201	99.750931	18.885708	-19.803495	44.898556	0.11416041	-7.2793732	2.1706719	5.9262385	2.939374	27.755598	64.702049	4.2284245	-263.44986	-2055.8127	97.121162	-8.5818195	8.5818195	-2.2760999	0.32794222	6904.3721	3.9640579	2.7333937	-238.01559	-2065.2393	16.626829	-8.6108999	8.6108999	-2.1369901	598.04486	280.35477	317.69009	381.1929	216.85199	856.48383	970.54327	37.335331	114.05943	0.46878552	0.53121448	0.63739848	0.36260152	1.4321398	1.6228603	435.32089	1.1445086	0.19095089	3.4682102	1.8069381	1.5155361	383.90625
0	CC(C)(C)C=C=C=C=CC(C)(C)C	134.5	8	0.5	1	4	2.9271252	7.0300875	308	10	0	33	31.920727	0.96729475	20	8	0.25	0	32	4	12	0.375	28	0	9.6547003	9.6547003	4.6547008	4.6547008	0	176.30299	13	0	13	0	0	0	0	0	0	0	12	10.535534	10.535534	5.7071066	5.7071066	0	0.5894835	4.5849624	58	3.316098	0.56274778	-0.56274778	0.11929684	0.11485209	76.776947	8.5307722	0	0	0	0	0	40.318302	144.10306	0	0	0	0	0	1	0.6837281	0	0	0.31627187	0	269.72906	184.42136	0	0	85.307716	0	0.56599998	-0.565	0.56599998	-0.565	0.11837456	0.11504425	1	0.6837281	0	0	0.31627187	0	269.72906	184.42136	0	0	85.307716	0	0.11837456	0.11504425	13	5.0242214	12	10.298737	3.895498	9.1350613	3.0860546	36.215858	21.86414	5.9107618	0	0	0	0	13	0	0	0	0	255.49316	0	0	4.1001	0	0	0	0	0	49.253891	0	35.286369	0	199.95609	5.8589001	0	0	0	49.253891	0	35.286369	0	199.95609	0	0.57265669	269.72906	307.86856	6.4159999	0.11271646	-84.011147	-495.86938	62.43137	-8.7558498	8.7558498	-0.10266	21.752794	2.0530896	-0.86283165	17.226868	0.024690198	-0.96252131	0.10025364	2.6562598	0.20387761	-0.3083671	18.089699	0.060514461	-84.2603	-492.11807	70.591682	-8.8177099	8.8177099	-0.2058	0.033197585	2251.8984	3.5739176	0.11577997	-80.063194	-488.36795	61.592098	-8.8319101	8.8319101	-0.23129	469.40201	318.82556	150.57648	469.40201	0	180.45526	85.075706	168.24907	95.379555	0.67921638	0.32078362	1	0	0.38443649	0.18124273	265.5004	0.79449314	0.0865357	3.8112531	1.1601883	1.1211544	221.90625
0	S=C(Nc1ccccc1)C(=S)Nc1ccccc1	134.5	11	0.45454547	0.83333331	6	3.2255883	8.0140867	683	22	12	30	46.884197	1.5628066	12	5	0.16129032	12	31	2	5	0.16129032	17	0	11.222993	7.7735028	6.2961121	4.0713673	0	272.396	18	0	14	0	0	0	2	0	0	2	19	12.794683	9.3804693	8.7540197	5.9663267	0	0.52150291	5.2479277	86	1.6864164	1.1459482	-1.1459482	0.11578578	0.23428099	13.399102	42.653858	80.00705	0	0	0	0	66.370842	73.529427	0	0	0	0.27378201	0	0.99900889	0.50744665	0.000991123	0.000991123	0.49255335	0	275.96027	140.17404	0.27378201	0.27378201	136.06001	0	1.146	-1.146	1.146	-1.146	0.11605585	0.23385689	0.99900889	0.50744665	0.000991123	0.000991123	0.49255335	0	275.96027	140.17404	0.27378201	0.27378201	136.06001	0	0.11605585	0.23385689	14.409972	7.5555553	4.8979592	11.791423	6.1042719	3.9199386	3.9987807	40.641518	16.718485	8.1065388	2	0	0	2	10	62.769024	0	0	11.365152	158.08495	30.750328	0	3.4094	0	37.4482	0	0	0	0	0	176.43184	0	95.897552	8.5327396	0	0	0	0	41.534996	176.43184	1.4266977	90.384056	88.239998	0.76864779	276.23407	354.38339	2.23	4.5620122	-119.60274	-733.79651	109.82754	-8.5960903	8.5960903	-1.13284	68.753807	17.594709	-0.54326439	44.147415	0.17037362	0.24702111	1.1818668	3.1236775	0.42853156	2.5357656	44.690678	4.1725893	-122.65372	-733.70801	115.02446	-8.8686199	8.8686199	-0.97069001	0.10518269	3825.1804	3.7473617	5.7704921	-110.02776	-712.08868	123.209	-8.8094902	8.8094902	-1.7182	513.95526	326.34805	187.60724	512.11151	1.8437406	373.99487	214.99789	138.74081	158.99696	0.63497365	0.36502638	0.99641263	0.003587356	0.72767979	0.41832024	290.81921	1.0498852	0.07703355	4.0374618	1.1262311	1.1205941	259.45312
0	[Br-].O=C(OCC[N+](C)(C)CCC)c1ccccc1	134.5	11	1	0	0	3.2256181	7.8385773	608	20	6	40	59.46666	1.4866664	22	10	0.25641027	6	39	1	10	0.25641027	32	0	12.94285	9.7151785	6.0915966	3.8677905	0	316.23898	18	1	14	0	0	0	1	2	0	0	17	12.725768	10.518661	8.0496416	4.8569369	0	0.48445687	5.0874629	78	0.000000135	2.2404311	-2.2404311	0.1312198	0.44634268	23.535469	132.18126	28.143618	0	0	14.708499	0	33.211121	55.51239	0	0	0	13.566921	57.921444	0.75975055	0.44654539	0.19925363	0.24024943	0.55345464	0.040995788	272.58386	160.21188	71.488365	86.196869	198.56885	14.708499	2.2420001	-2.2409999	2.2420001	-2.2409999	0.13113292	0.44622937	0.75975055	0.44654539	0.19925363	0.24024943	0.55345464	0.040995788	272.58386	160.21188	71.488365	86.196869	198.56885	14.708499	0.13113292	0.44622937	18	8.9917355	7.2589793	17.079035	8.5039864	6.8487458	8.0688829	45.063446	29.564554	8.0924511	1	1	1	0	13	13.566921	55.41769	0	0	256.92438	17.212255	0	-0.66619998	58.95583	7.7454643	10.999887	57.805416	27.047791	65.794373	0	88.215919	18.868406	33.326015	6.8857899	93.817932	0	0	3.185575	0	107.08433	65.55088	99.120392	26.299999	0.79389411	358.78073	398.33899	3.493	8.9724407	-142.8894	-925.8736	-31.7626	-7.46486	7.46486	-0.48300001	51.823223	9.8258686	2.5532632	40.728951	0.008622523	-36.317055	1.1708027	5.362071	0.41099426	-5.2730908	38.175686	12.567547	-143.0201	-909.85138	10.99085	-7.1856298	7.1856298	-0.70339	4.5648527	6311.856	4.4675646	14.803444	-134.46228	-902.25922	-56.179642	-7.8034301	7.8034301	-1.11244	578.54785	334.93457	243.61327	441.92358	136.62427	750.92328	545.93732	91.321297	204.98596	0.57892287	0.42107713	0.76384968	0.23615032	1.297945	0.94363385	352.90652	1.0723943	0.067325592	3.7410524	1.6729852	0.97069746	294.89062
0	O=C(O)CC(O)(CC(=O)O)C(=O)O.NN(CCC(C)CCCC(=C)C)c1ccc(C)cc1	134.5	13	0.76923078	3.3333333	3	3.3182998	8.6809483	1124	38	6	68	102.13676	1.5020112	36	21	0.31343284	6	67	4	22	0.3283582	57	0	19.081768	15.043606	10.391368	8.0865345	1	452.548	32	0	23	0	0	0	2	7	0	0	31	24.896976	16.319626	14.762451	9.4794178	0	0.32961199	5.9541965	144	0.0000000302	3.4244058	-3.4244058	0.085434213	0.11025304	122.26114	42.994942	17.238026	0	41.296692	44.125496	0	88.1091	78.677147	0	0	0	51.090347	31.070162	0.67576963	0.48164937	0.15895991	0.32423037	0.51835066	0.16527045	349.28036	248.94676	82.160507	167.58269	267.91629	85.422188	3.4219999	-3.4230001	3.4219999	-3.4230001	0.085622445	0.11042945	0.67576963	0.48164937	0.15895991	0.32423037	0.51835066	0.16527045	349.28036	248.94676	82.160507	167.58269	267.91629	85.422188	0.085622445	0.11042945	32	16.597263	15.526472	26.415377	13.611414	12.674634	11.235957	72.298546	42.22945	12.208097	8	0	0	8	19	0	0	0	0	302.64386	50.82505	116.4494	3.1992199	61.161682	23.236393	71.586647	94.595261	7.5963712	3.185575	0	70.572739	113.21043	134.83559	12.22496	71.586647	25.385227	83.568268	6.37115	35.531414	183.78317	41.675972	132.07884	161.39	0.72809839	516.86304	621.54785	2.0780001	5.5876207	-264.45892	-2211.3328	-285.54926	-8.4398098	8.4398098	-0.10701	61.54966	19.122766	-8.1136007	50.294552	0.14175393	-8.5397806	1.2035636	6.4033699	13.805984	-15.616343	58.408154	5.0022912	-265.41318	-2172.5417	-244.06219	-8.4204998	8.4204998	-0.079970002	1.1194307	12180.864	5.1880808	5.9941778	-245.52319	-2178.0598	-293.09509	-8.5472898	8.5472898	-0.11144	780.00659	483.27914	296.72742	555.34015	224.66646	1653.7812	1015.698	186.55173	638.08331	0.61958343	0.38041657	0.71196848	0.28803149	2.1202145	1.3021659	531.8808	1.0025293	0.15394475	4.3459306	2.2452121	1.7051604	451.40625
0	O=C(OC1C=CC=CCC1OC(=O)Nc1ccccc1)Nc1ccccc1	134.5	15	0.46666667	0.875	8	3.6399305	9.2120867	2062	38	12	47	72.388451	1.5401797	20	8	0.1632653	12	49	4	8	0.1632653	33	0	14.577704	11.944711	8.592432	6.3045306	0	364.401	27	0	21	0	0	0	2	4	0	0	29	18.89913	14.070704	13.20351	8.7828226	0	0.40063059	5.8579812	132	1.4636781	2.4429035	-2.4429035	0.14968836	0.12363639	21.929874	68.246178	9.8098574	17.238026	0	0	38.399021	57.720928	122.54904	0	0	27.133842	5.0075121	0.27378201	0.80773115	0.57746524	0.08801093	0.19226882	0.42253476	0.10425789	297.4939	212.6851	32.415134	70.814156	155.62296	38.399021	2.444	-2.4419999	2.444	-2.4419999	0.14975449	0.12366913	0.80773115	0.57746524	0.08801093	0.19226882	0.42253476	0.10425789	297.4939	212.6851	32.415134	70.814156	155.62296	38.399021	0.14975449	0.12366913	21.702734	11.869978	7.7355371	15.726232	8.4862041	5.4751697	4.9428153	55.703861	28.93214	10.32872	2	0	0	2	17	27.133842	0	0	11.365152	254.04446	56.805637	0	4.7371001	0	50.654774	34.937073	0	0	0	0	247.00458	18.868406	53.237926	10.35644	69.724205	0	0	12.937299	41.534996	265.87299	14.633273	0	76.660004	0.73726344	368.30807	494.2616	3.6937399	2.5022402	-201.98363	-1473.2443	-61.23056	-8.9426003	8.9426003	0.063450001	62.369465	20.781366	-9.4978228	40.104927	0.018131521	-5.2756281	0.32740271	4.0163813	0.6150493	-2.8787453	49.602749	2.8852544	-202.45239	-1459.0115	-56.970631	-8.8421898	8.8421898	-0.18522	0.16447362	7810.5469	4.6296797	2.592144	-186.19113	-1446.4108	-65.786682	-8.8798704	8.8798704	-0.082170002	667.1405	382.87073	284.26978	605.5069	61.633595	935.73602	694.18677	98.600945	241.54926	0.5738982	0.4261018	0.90761524	0.092384733	1.4026072	1.0405406	394.51495	1.0161945	0.075679675	4.2495322	2.4883809	1.1690437	358.59375
0	[nH0]1c2c([nH0]c3ccccc13)c1c2cccc1C	134.8	8	0.375	0.60000002	5	2.795819	7.8817501	476	28	16	27	34.559322	1.2799749	10	1	0.033333335	17	30	0	1	0.033333335	13	0	9.4358788	8.5414515	5.7157946	4.8213673	0	218.259	17	0	15	0	0	0	2	0	0	0	20	11.405413	9.9911995	8.3433371	6.7103434	0	0.58005506	5.321928	100	1.5311114	0.92416656	-0.92416656	0.10655253	0.26292929	17.213238	56.655907	0	0	0	0	0	45.466026	61.274521	0	0	11.365152	0	0	0.94079876	0.61521447	0.059201259	0.059201259	0.38478553	0	180.6097	118.1057	11.365152	11.365152	73.869141	0	0.92500001	-0.92500001	0.92500001	-0.92500001	0.10594594	0.2627027	0.94079876	0.61521447	0.059201259	0.059201259	0.38478553	0	180.6097	118.1057	11.365152	11.365152	73.869141	0	0.10594594	0.2627027	10.88	4	1.5486419	7.1063418	2.5352666	0.95810801	1.0597924	35.267929	13.57207	6.7260828	2	0	0	0	11	11.365152	0	0	0	146.69353	26.798204	0	3.5856199	0	33.57106	0	0	3.185575	0	0	139.67522	0	33.326015	6.8705001	0	33.57106	0	3.185575	16.172918	123.50229	0	33.326015	25.780001	0.70807445	191.97484	308.24301	3.62043	1.3439215	-107.02016	-645.21008	154.53741	-8.9276505	8.9276505	-0.88749999	95.996124	48.81345	2.4356647	44.453846	0.000124938	-1.2861364	-5.3430147	8.1610613	0.212209	-0.089340597	42.018181	1.1938982	-107.11687	-644.31299	117.00052	-8.8451099	8.8451099	-0.95498002	0.032524981	2073.7498	3.082422	0.96855044	-97.668312	-628.42627	130.71054	-9.0849705	9.0849705	-0.90745997	431.46362	245.96533	185.49829	403.82462	27.639019	227.51793	171.58592	60.467033	55.932007	0.570072	0.429928	0.93594128	0.064058743	0.52731657	0.39768341	233.17986	0.9423582	0.005492544	3.2758448	1.6812274	0.24277842	231.60938
0	O=C1CCC2(C)C(CCC3C=4CCC(C)(C)C=4CCC32)C1	135	10	0.5	1	5	2.9805365	8.5028048	815	42	0	51	55.648411	1.0911454	30	3	0.055555556	0	54	2	3	0.055555556	52	0	14.00426	13.596012	9.1577969	8.9536724	0	286.45898	21	0	20	0	0	0	0	1	0	0	24	14.828063	13.828063	9.9164686	9.339119	0	0.49641782	5.5849624	126	1.5988661	0.9933936	-0.9933936	0.13455738	0.2993784	145.36421	0	8.458519	0	0	0	0	60.909191	60.66011	0	0	0	13.566921	0	0.95304894	0.46766582	0.046951033	0.046951033	0.53233415	0	275.39203	135.13623	13.566921	13.566921	153.82272	0	0.99400002	-0.991	0.99400002	-0.991	0.13480885	0.29969728	0.95304894	0.46766582	0.046951033	0.046951033	0.53233415	0	275.39203	135.13623	13.566921	13.566921	153.82272	0	0.13480885	0.29969728	14.583333	4.7468772	2.0663266	13.410684	4.3459916	1.885442	2.7753675	56.005791	33.754211	8.5916824	1	0	0	0	19	13.566921	0	0	0	241.54449	8.458519	0	5.2985001	0	5.6876111	23.862217	0	13.232388	6.37115	0	0	169.81564	99.978043	8.5944004	23.862217	0	13.232388	6.37115	0	169.81564	5.6876111	99.978043	17.07	0.64784455	288.95895	442.17242	3.628	3.1200547	-142.9425	-1194.359	-79.854187	-9.0679703	9.0679703	0.93426001	52.323948	14.140145	-1.8393087	33.572884	0.23100339	-3.3097141	0.21817461	7.5470929	0.011774861	-3.3853512	35.412193	2.6772316	-143.34412	-1177.3053	-45.279171	-9.5372896	9.5372896	0.57664001	0.56415051	3556.1921	3.5233953	2.9210651	-135.65466	-1179.1473	-82.30011	-9.2558899	9.2558899	0.89626998	513.75995	400.12308	113.63685	477.29712	36.462818	397.72235	112.61411	286.48624	285.10822	0.7788133	0.22118667	0.9290275	0.070972487	0.77414042	0.21919599	329.55746	0.9065606	0.13609365	3.2199962	1.5334052	1.1878847	315.98438
0	O=C(OC1CCC2(C)C(CCC3C4CCC(C)(CCc5ccccc5)C4(C)CCC32)C1)C	135	17	0.47058824	0.8888889	9	3.7293208	9.6830769	2962	63	6	76	85.420784	1.1239576	44	9	0.1125	6	80	1	9	0.1125	73	0	20.868174	20.051678	13.462831	12.818881	1	436.67999	32	0	30	0	0	0	0	2	0	0	36	22.562267	20.85516	15.250586	13.856739	0	0.36708876	6.1699252	184	1.2727129	1.763967	-1.763967	0.14699587	0.17691654	180.83235	30.497244	0	0	0	14.708499	0	97.922989	117.51756	0	0	0	13.566921	2.503756	0.93273038	0.50598091	0.035123378	0.067269638	0.49401909	0.03214626	426.77014	231.51122	16.070677	30.779177	226.03809	14.708499	1.767	-1.765	1.767	-1.765	0.14657612	0.17677054	0.93273038	0.50598091	0.035123378	0.067269638	0.49401909	0.03214626	426.77014	231.51122	16.070677	30.779177	226.03809	14.708499	0.14657612	0.17677054	23.728395	8.8966837	4.078125	21.357857	7.9796181	3.6486485	5.3258605	83.742889	50.975109	13.124955	1	0	0	0	29	13.566921	0	0	0	390.07092	17.212255	0	7.5998702	0	7.7454643	41.330753	0	20.82876	18.868406	0	88.215919	188.68405	133.30406	13.0151	34.862103	0	17.643185	9.6542244	0	295.76837	7.7454643	133.30406	26.299999	0.65037686	457.54932	671.42609	8.3999996	4.4530582	-220.73709	-2199.2241	-120.11532	-9.4168997	9.4168997	0.45242	277.14154	140.09244	-2.547267	91.912399	0.0673116	-1.9083141	0.17102192	26.870249	0.088696234	18.265623	94.412163	4.2269964	-221.30244	-2155.344	-42.673599	-9.3516102	9.3516102	0.18657	0.72653818	11458.999	5.1226149	4.0888944	-209.13567	-2171.5771	-117.61901	-9.57131	9.57131	0.30265999	734.46033	524.37506	210.08525	673.60144	60.858864	926.57074	370.80048	314.28983	555.77026	0.71395969	0.28604031	0.91713798	0.08286202	1.2615668	0.50486112	495.70224	0.91601175	0.10601855	4.3755388	1.9909824	1.4246969	476.71875
0	O=C1C=C(NCc2[nH0]cc(C)cc2)C(=O)c2ccccc12	135	12	0.5	1	6	3.3023396	8.4655313	980	33	12	35	52.735069	1.5067163	14	4	0.10810811	12	37	3	4	0.10810811	22	0	11.589619	9.8259087	6.70122	5.2076125	1	278.311	21	0	17	0	0	0	2	2	0	0	23	14.819627	11.405413	10.147867	7.1766701	0	0.48250595	5.523562	110	1.5140235	1.4978926	-1.4978926	0.13652021	0.1917394	67.937157	47.52219	8.6190128	8.458519	8.458519	0	0	33.211121	61.274521	0	0	0	32.953308	0	0.84572828	0.47474906	0.12276115	0.15427172	0.52525097	0.031510569	227.02252	127.43895	32.953308	41.411827	140.99539	8.458519	1.4960001	-1.497	1.4960001	-1.497	0.13636364	0.19171676	0.84572828	0.47474906	0.12276115	0.15427172	0.52525097	0.031510569	227.02252	127.43895	32.953308	41.411827	140.99539	8.458519	0.13636364	0.19171676	15.879017	7.0507812	3.6734693	10.782346	4.6859822	2.401226	2.4059942	43.059101	19.200897	8.1162434	3	0	0	1	13	32.816418	0	0	5.6825762	187.29254	30.316141	0	2.70912	18.01075	28.160751	0	0	60.037907	2.7567475	0	140.71664	0	51.765594	7.9204702	47.724434	16.78553	18.01075	15.07022	0	159.15622	11.375222	33.326015	59.060001	0.73203075	268.43436	380.19031	2.1900001	3.9317803	-148.4077	-941.78229	14.62422	-8.9799995	8.9799995	-1.28087	58.664227	9.2942867	0.9551028	45.035355	0.025255462	-3.330487	1.095251	2.9085653	0.29578179	0.30551696	44.08025	2.4622581	-148.66577	-937.29395	10.21612	-9.3363705	9.3363705	-1.19879	0.26620272	4737.6465	4.1258759	2.9378061	-136.18106	-921.22876	0.042369999	-9.0699596	9.0699596	-1.34916	521.54895	328.651	192.89795	439.99606	81.552895	491.6619	288.76822	135.75307	202.89368	0.63014412	0.36985588	0.84363329	0.15636671	0.94269562	0.55367428	299.88611	1.0071758	0.029869864	4.3455615	1.4274222	0.75103909	276.32812
0	O=C1C=C(NCNc2[nH0]cccc2)C(=O)c2ccccc12	135	12	0.5	1	6	3.3376834	8.4592247	1008	32	12	34	54.113132	1.5915627	13	4	0.11111111	12	36	3	4	0.11111111	21	0	11.166969	8.9032593	6.5405364	4.4433756	1	279.29898	21	0	16	0	0	0	3	2	0	0	23	14.656489	10.53517	10.25402	6.3745747	0	0.48250595	5.523562	108	1.4654051	1.6959343	-1.6959343	0.12059243	0.16934915	33.4179	71.302132	28.428589	8.458519	8.458519	0	0	24.509808	61.274521	0	0	5.6825762	27.407623	0	0.84550947	0.44201103	0.12303925	0.15449056	0.557989	0.031451304	227.39146	118.87453	33.090199	41.548717	150.06566	8.458519	1.6950001	-1.6950001	1.6950001	-1.6950001	0.12094396	0.16932154	0.84550947	0.44201103	0.12303925	0.15449056	0.557989	0.031451304	227.39146	118.87453	33.090199	41.548717	150.06566	8.458519	0.12094396	0.16932154	15.879017	7.5130072	3.8548484	10.782346	4.9931798	2.5197873	2.5637233	41.732307	18.767691	7.9707232	3	0	0	2	12	32.816418	0	0	11.365152	175.97507	34.807152	0	2.0037	18.01075	46.171501	0	18.01075	54.095581	2.7567475	0	158.35983	0	2.3279202	7.90484	47.724434	16.78553	18.01075	9.1278973	20.338671	158.35983	29.385973	0	71.089996	0.75070637	268.94019	372.04825	1.9220001	1.7321943	-151.20676	-957.56354	34.869331	-9.0363903	9.0363903	-1.41526	64.986946	18.901947	-2.0485134	42.381592	0.012744196	-2.8809988	0.89316767	2.4324524	1.2461964	0.36503956	44.430107	1.8647364	-151.4691	-950.95557	24.45953	-8.9013796	8.9013796	-1.2755001	0.30668107	4456.7144	3.9945946	1.9876338	-137.38597	-934.16858	17.452209	-8.6612196	8.6612196	-1.47357	504.42587	324.80698	179.6189	432.00168	72.424179	550.54779	304.45404	145.18806	246.09377	0.64391416	0.35608584	0.85642254	0.14357746	1.0914345	0.60356545	293.46918	1.0409466	0.064016804	3.9989097	1.3239172	1.0117857	268.3125
0	O=C(OCC)C1=C(NC(C)=C(C(=O)OCC)C1c1ccc2OCOc2c1)C	135	10	0.5	1	5	3.1365473	9.2768183	1655	46	6	50	76.202545	1.524051	23	11	0.21153846	6	52	4	11	0.21153846	42	0	15.880211	12.930721	8.8977184	6.0182729	0	373.405	27	0	20	0	0	0	1	6	0	0	29	19.551678	14.016144	12.972764	7.3685741	0	0.40063059	5.8579812	140	1.8830898	2.318995	-2.318995	0.1258693	0.13585693	73.266197	68.291061	25.536053	21.201273	0	29.416998	0	101.70906	12.254904	0	0	0	27.270733	10.015024	0.81921476	0.40993384	0.10105601	0.18078524	0.59006619	0.079729222	302.25854	151.24973	37.285759	66.702759	217.71158	29.416998	2.319	-2.3210001	2.319	-2.3210001	0.12591635	0.13571736	0.81921476	0.40993384	0.10105601	0.18078524	0.59006619	0.079729222	302.25854	151.24973	37.285759	66.702759	217.71158	29.416998	0.12591635	0.13571736	21.702734	9.6668653	4.6094184	17.33452	7.650209	3.6228628	4.9115815	56.448238	35.383762	9.9276857	2	0	0	1	14	27.133842	0	0	5.6825762	246.31885	69.748161	0	2.7763	40.010525	15.490929	69.724205	64.836632	3.185575	11.884645	4.4107962	52.929554	0	143.79091	9.7107697	69.724205	21.999775	18.01075	29.967873	0	52.929554	80.32756	133.30406	83.089996	0.75807005	368.9613	492.57318	2.9449999	4.2586555	-217.08701	-1698.8638	-187.96689	-8.6532202	8.6532202	-0.23789001	60.476021	15.40559	-2.1025712	41.365917	0.1147549	-1.6658291	0.17700212	5.3530912	0.71033847	-1.9403336	43.468487	3.9049239	-217.79955	-1683.9862	-193.41844	-8.7570295	8.7570295	-0.34983	0.26676637	4943.9136	3.6386929	3.4317577	-201.54942	-1671.9727	-192.13689	-8.6898699	8.6898699	-0.289	625.66248	449.33139	176.33109	545.5036	80.158836	1041.9995	409.26443	273.00031	632.73505	0.71816897	0.281831	0.87188166	0.12811834	1.6654339	0.65412974	399.29852	1.0376414	0.30729201	3.0017724	2.4125216	1.6640003	359.85938
0	O=C(O)C=C(C)c1ccc(C)cc1	135	8	0.5	1	4	2.7706435	7.0696483	264	15	6	25	33.023106	1.3209243	12	5	0.2	6	25	2	6	0.23999999	17	0	7.7422132	6.8867512	4.0764484	3.6487174	0	176.215	13	0	11	0	0	0	0	2	0	0	13	9.8449354	7.8449349	6.0922241	4.9375238	0	0.6193822	4.7004399	60	2.2977161	1.0013936	-1.0013936	0.28388229	0.32746631	37.847221	21.326929	0	0	10.324173	14.708499	0	41.912434	51.228157	0	0	0	13.566921	7.7675405	0.76662624	0.57617259	0.10738001	0.23337375	0.42382741	0.12599374	152.31474	114.47505	21.334461	46.367134	84.206825	25.032671	1.002	-1.001	1.002	-1.001	0.28343314	0.32767233	0.76662624	0.57617259	0.10738001	0.23337375	0.42382741	0.12599374	152.31474	114.47505	21.334461	46.367134	84.206825	25.032671	0.28343314	0.32767233	11.076923	5.0242214	3.7037036	7.8401842	3.4420218	2.4674478	2.0758526	28.965515	14.076484	5.2392573	2	0	0	2	10	0	0	0	0	144.48499	14.708499	27.133842	2.4829199	0	7.7454643	23.862217	25.385227	6.37115	0	0	91.401497	0	66.652031	5.2465801	23.862217	0	25.385227	6.37115	3.185575	88.215919	7.7454643	66.652031	37.299999	0.69154042	198.68187	254.81517	2.569	5.5470304	-96.024452	-495.28067	-61.357311	-9.5289202	9.5289202	-0.41073999	39.208305	3.513401	-1.8876854	22.758621	0.12404453	-3.8526845	0.10111717	2.1963961	0.18322161	10.514727	24.646307	4.8808031	-96.292519	-490.7912	-61.188679	-9.5167398	9.5167398	-0.51512003	0.66969877	1609.91	3.0225909	5.2677798	-90.013542	-485.7713	-66.464447	-9.6227903	9.6227903	-0.48413	391.17105	224.78282	166.38821	297.00949	94.161552	225.23239	166.55461	58.394604	58.67778	0.57464075	0.42535925	0.75928295	0.24071707	0.57579005	0.42578462	215.52243	0.97364753	0.072252005	2.8842919	1.2823696	0.77528995	180.98438
0	O=C(C=Cc1ccc(OC)cc1)c1cccc(c1)C(=O)C=Cc1ccc(OC)cc1	135	20	0.5	1	10	3.9954638	9.4759045	3071	43	18	52	68.103935	1.3096911	22	10	0.18518518	18	54	4	12	0.22222222	32	0	16.870598	15.237604	9.4184618	7.7854691	1	398.45798	30	0	26	0	0	0	0	4	0	0	32	21.346724	17.93251	14.58405	11.198639	0	0.37005648	6	148	1.336934	1.9848956	-1.9848956	0.093756698	0.17527972	54.412395	110.75553	0	16.917038	0	0	0	90.201408	110.29414	0	0	0	27.133842	5.0075121	0.922499	0.56094676	0.077500992	0.077500992	0.43905321	0	382.58051	232.6369	32.141354	32.141354	182.08496	0	1.9809999	-1.984	1.9809999	-1.984	0.093891971	0.17540322	0.922499	0.56094676	0.077500992	0.077500992	0.43905321	0	382.58051	232.6369	32.141354	32.141354	182.08496	0	0.093891971	0.17540322	24.638672	12.888889	7.8284025	16.906073	8.7190952	5.2426262	4.9135222	63.637447	29.798553	11.887487	2	0	0	0	22	27.133842	0	0	0	333.08694	38.841591	0	5.4959998	21.999775	11.375222	0	0	60.466732	70.767738	0	247.00458	35.286369	10.486856	11.9159	47.724434	21.999775	0	23.229156	0	247.00458	46.661591	70.767738	52.599998	0.70383006	414.72186	566.12811	6.1729999	3.255563	-212.91496	-1557.3751	-21.03367	-8.86203	8.86203	-0.59792	117.28863	24.872116	0.24960749	69.101372	0.15489672	-5.6625385	2.0838475	4.8027558	0.54222029	16.27364	68.851761	3.0684986	-213.3698	-1544.5062	-30.048731	-8.7771502	8.7771502	-0.53614002	0.83368748	13236.091	5.7635307	3.1265702	-199.07649	-1534.2651	-26.72875	-8.9675503	8.9675503	-0.65680999	734.50995	467.2583	267.25162	681.91394	52.596012	925.63867	530.22723	200.00668	395.41147	0.63614976	0.36385027	0.92839307	0.071606942	1.2602127	0.72187889	441.0394	0.99003458	0.05757774	5.7948146	1.7166716	1.3904867	402.46875
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(OCC)cc1	135	17	0.47058824	0.8888889	9	3.762023	10.129399	4168	83	6	47	86.872658	1.8483545	10	13	0.27659574	6	47	1	13	0.27659574	40	0	17.2584	9.5165081	8.9380951	4.5284739	0	583.23798	37	0	17	0	17	0	1	2	0	0	37	29.681799	10.267585	16.18087	5.3787751	0	0.30337483	6.2094536	202	3.3412054	4.2719069	-4.2719069	0.10775905	0.080751441	19.495708	49.002129	0	8.6190128	0	0	37.627407	67.767296	0	0	202.44681	0	13.566921	2.6406472	0.86580372	0.71397305	0.040401157	0.13419628	0.28602692	0.093795121	347.33096	286.42166	16.207567	53.834976	114.74426	37.627407	4.2690001	-4.2740002	4.2690001	-4.2740002	0.10775357	0.080720633	0.86580372	0.71397305	0.040401157	0.13419628	0.28602692	0.093795121	347.33096	286.42166	16.207567	53.834976	114.74426	37.627407	0.10775357	0.080720633	35.027027	10.766602	5.6268253	29.348267	8.9746084	4.6728806	7.1186275	48.760929	34.917068	8.4817657	1	0	0	1	31	13.566921	0	0	5.6825762	341.82559	30.611359	0	7.0331998	10.999887	43.797562	23.862217	20.926258	0	0	0	70.572739	0	295.6481	8.6924696	23.862217	265.32181	20.528027	5.2434282	20.767498	70.572739	26.185041	33.326015	38.330002	1.2172692	401.16592	479.13641	9.2561998	3.3328757	-494.78052	-3552.4866	-830.05707	-8.8754196	8.8754196	-1.30462	62.810143	15.932406	4.6584978	35.604416	0.004743162	6.7277656	1.1130215	3.1732523	1.22693	6.9823017	30.945919	3.8411884	-490.70175	-3470.1274	-779.60992	-8.9680099	8.9680099	-1.93769	0.16517904	11296.996	4.4010735	3.2982619	-451.25842	-3426.8801	-876.08813	-8.9570904	8.9570904	-1.86844	638.73468	186.8049	451.92978	602.02386	36.710835	797.47009	1931.5479	265.12488	1134.0778	0.29246086	0.70753914	0.94252568	0.057474311	1.2485155	3.0240223	407.28058	1.6245476	0.051092114	4.564106	1.749348	1.0316507	359.01562
0	O=C(OC1CC(C)CCC1C(C)C)C(CC)C(=O)C=Cc1ccccc1	135	13	0.46153846	0.85714287	7	3.5424442	9.1061106	1821	38	6	58	70.966087	1.2235532	32	12	0.20338982	6	59	3	13	0.22033899	50	0	16.481375	15.25663	9.893858	9.045783	1	356.50598	26	0	23	0	0	0	0	3	0	0	27	19.104084	16.396976	12.417923	10.446726	0	0.40176207	5.7548876	126	1.8585972	1.7578264	-1.7578264	0.15535106	0.17695114	102.36926	39.028015	0	8.458519	0	14.708499	0	40.567383	157.22145	0	0	0	27.133842	2.503756	0.88686955	0.58018321	0.075607903	0.11313047	0.41981682	0.037522569	347.64462	227.42642	29.637598	44.346096	164.5643	14.708499	1.7539999	-1.758	1.7539999	-1.758	0.15564424	0.17690557	0.88686955	0.58018321	0.075607903	0.11313047	0.41981682	0.037522569	347.64462	227.42642	29.637598	44.346096	164.5643	14.708499	0.15564424	0.17690557	22.29081	11.111111	6.8429751	18.234566	9.0117979	5.5161934	6.3202391	64.223373	38.814625	10.683789	2	0	0	0	21	27.133842	0	0	0	311.02844	25.670774	0	5.2990999	0	13.433075	65.19297	0	20.82876	0	0	105.85911	93.116806	133.30406	10.5487	58.724319	0	17.643185	9.6542244	0	181.33273	31.07626	133.30406	43.369999	0.66340613	391.99072	537.38721	6.441	4.0598545	-188.53873	-1567.7472	-128.78931	-9.5152597	9.5152597	-0.64608002	60.562737	9.278079	-1.330001	43.577049	0.029271532	-0.087291703	0.35275012	5.6463819	0.22858918	1.6792071	44.907051	4.0867252	-189.10078	-1543.557	-96.24192	-9.3922796	9.3922796	-0.6476	0.60407901	6381.2915	4.2307844	3.8639071	-177.80525	-1546.2784	-118.7811	-9.6079397	9.6079397	-0.74488997	660.46466	442.5654	217.89926	623.10626	37.358402	776.2597	383.06689	224.66614	393.19281	0.67008185	0.32991812	0.94343621	0.056563817	1.1753236	0.57999605	436.84442	0.92153895	0.10116953	3.7440686	2.3748903	1.1908818	386.85938
0	Brc1[nH0]oc2[nH0]cccc21	135	5	0.40000001	0.66666669	3	2.0432658	6.3442574	106	12	9	13	25.841053	1.9877734	3	0	0	10	14	0	0	0	4	0	6.4986873	3.2320509	3.529433	1.4553418	0	199.007	10	1	6	0	0	0	2	1	0	0	11	6.9746914	3.8533711	4.8770099	2.0749149	0	0.76016748	4.4594316	52	2.0612402	0.73261255	-0.73261255	0.35399896	0.45513037	16.745916	15.004698	0	6.7432194	0	12.949531	0	68.134659	10.885262	0	0	5.6825762	0	5.9023595	0.8272807	0.63784575	0.081556357	0.17271928	0.36215425	0.091162927	117.51375	90.604851	11.584935	24.534466	51.443363	12.949531	0.73299998	-0.73100001	0.73299998	-0.73100001	0.35334241	0.45554036	0.8272807	0.63784575	0.081556357	0.17271928	0.36215425	0.091162927	117.51375	90.604851	11.584935	24.534466	51.443363	12.949531	0.35334241	0.45554036	6.6942148	2.5599999	1.12	5.6520905	2.1163647	0.90999866	1.1961886	18.612379	7.8056211	4.0667162	2	0	0	0	5	16.567839	0	0	0	97.749886	25.59511	0	2.0585999	0	36.382126	0	0	0	9.7341213	0	62.107349	0	45.954094	4.0228	9.7341213	36.382126	0	0	9.6066246	52.500725	0	45.954094	38.919998	1.1161468	142.04822	178.29823	2.0455301	4.4507036	-82.112442	-331.71313	81.486526	-10.36469	10.36469	-1.04058	15.945294	1.8389417	0.67027593	13.230734	0.00000234	-3.6050055	-0.12938233	1.0049659	0.011333379	0.0000327	12.560458	4.4951992	-82.010025	-332.92841	45.81012	-10.18977	10.18977	-1.10268	0.92587113	1053.6012	2.3009329	4.4367886	-74.81649	-320.39969	73.293381	-10.26993	10.26993	-1.1888	309.32925	112.58978	196.73947	252.99998	56.329269	82.528313	143.81654	84.149681	61.288239	0.36398041	0.63601959	0.81789869	0.18210134	0.26679763	0.46493033	155.1545	1.4695336	0.0000000152	1.8752601	1.2987399	0.000231107	135.42188
0	Brc1ccc([N+](=O)[O-])c2c(cccc12)C=O	135	6	0.5	1	3	2.5009327	7.7500443	389	27	10	22	39.789085	1.8085948	6	2	0.086956523	11	23	2	2	0.086956523	10	0	9.6000214	5.9641018	5.2498136	3.4433756	1	280.077	16	1	11	0	0	0	1	3	0	0	17	11.706742	7.1293921	7.6470656	4.8745747	0	0.56510133	5.0874629	82	2.19927	1.0666268	-1.0666268	0.26201579	0.27720785	18.924191	27.563503	4.2653861	18.504883	0	6.6995511	0	55.879753	36.764713	0	0	0	47.497971	0	0.7492016	0.64850748	0.2197963	0.2507984	0.35149252	0.031002095	161.90244	140.14244	47.497971	54.197521	75.957512	6.6995511	1.0650001	-1.067	1.0650001	-1.067	0.26197183	0.27741331	0.7492016	0.64850748	0.2197963	0.2507984	0.35149252	0.031002095	161.90244	140.14244	47.497971	54.197521	75.957512	6.6995511	0.26197183	0.27741331	12.456747	5.1041665	2.3397613	9.8345413	3.9608228	1.7922249	2.4345546	29.916758	10.063242	6.2124066	1	0	0	0	12	13.566921	0	0	0	157.63165	40.6306	0	3.3963001	0	7.0856161	20.14522	50.935009	27.047791	0	0	96.416954	0	48.710842	6.44139	30.947832	0	50.935009	3.185575	10.957781	88.215919	0	66.099312	62.889999	1.0024776	216.09995	279.38477	3.7820001	5.7852759	-130.42914	-684.76709	34.033241	-9.7537899	9.7537899	-1.79811	59.812836	6.9503345	-2.4841449	35.411701	0.13660811	-5.295361	1.2801843	6.4122753	0.23768334	9.6217327	37.895844	5.9211044	-130.39697	-682.42981	37.873039	-9.6735497	9.6735497	-1.73865	1.2644641	2555.2717	3.0205069	5.8984847	-120.90462	-669.08771	20.60047	-9.8712397	9.8712397	-1.82839	401.07568	150.64354	250.43216	295.04492	106.03076	160.43536	267.21112	99.788628	106.77575	0.37559876	0.62440121	0.73563403	0.26436597	0.40001267	0.6662361	225.67986	1.3384802	0.032034256	2.1049197	1.9830008	0.37674093	209.25
0	N#CC1(C#N)C=C(c2ccccc21)c1ccccc1	135.2	8	0.5	1	4	2.8102601	8.2359943	633	33	12	29	36.175301	1.2474241	10	3	0.096774191	12	31	1	3	0.096774191	16	2	10.16793	9.2735023	6.0125976	5.5653839	0	242.28099	19	0	17	0	0	0	2	0	0	0	21	13.294683	11.294683	9.3047905	7.8905768	0	0.51875818	5.3923173	102	1.8163514	0.99261642	-0.99261642	0.18849282	0.19566779	0	83.252869	0	0	0	0	0	21.089062	110.29414	0	35.484978	0	0	0	1	0.66714966	0	0	0.33285034	0	250.12105	166.86818	0	0	83.252869	0	0.99199998	-0.99299997	0.99199998	-0.99299997	0.18850806	0.19536757	1	0.66714966	0	0	0.33285034	0	250.12105	166.86818	0	0	83.252869	0	0.18850806	0.19536757	13.959184	5.7800002	2.3801653	8.5200386	3.4195688	1.3739541	1.5334135	38.78793	12.25207	7.5274391	2	0	0	0	17	35.484978	0	0	0	207.51811	0	0	3.234158	0	0	0	98.507782	9.5567245	0	0	176.43184	0	0	7.1805	0	62.118713	3.185575	42.760216	0	176.43184	0	0	47.580002	0.6958223	250.12105	348.19376	3.6600001	3.9955637	-118.14996	-745.49902	147.78477	-9.3693304	9.3693304	-0.79754001	50.91391	13.456514	0.67742491	30.931965	0.008574463	-2.2059152	-1.3301631	3.7875149	0.067557171	4.0595031	30.254539	4.0066333	-118.16914	-741.99286	138.90042	-9.2672501	9.2672501	-0.83626997	0.50597733	2462.8726	3.1883154	4.3575215	-107.92524	-727.37421	147.99702	-9.5727596	9.5727596	-1.01139	477.79807	219.43713	258.36093	477.79807	0	217.68164	256.5524	38.923798	38.87077	0.45926753	0.5407325	1	0	0.45559338	0.53694737	268.89612	0.96358335	0.11352695	2.8644865	1.7585346	0.96515322	251.4375
0	O=C(OCC1OC(OC2OC=CC3C(OC(=O)c4ccc(OC(=O)C)cc4)C4OC4(COC(=O)C)C32)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C	135.2	20	0.5	1	10	4.0816317	11.148067	10714	84	6	90	136.81314	1.5201461	38	25	0.26595744	6	94	8	25	0.26595744	80	0	29.000288	21.651817	16.179914	9.7438526	1	734.65997	52	0	34	0	0	0	0	18	0	0	56	37.904682	23.126509	24.587969	11.344495	0	0.24876592	6.8073549	276	1.3878154	5.525908	-5.525908	0.05323356	0.064998582	218.5072	115.13805	29.429573	22.309816	0	102.9595	0	49.019615	12.254904	0	0	0	97.472198	25.037561	0.6645444	0.27343625	0.18227136	0.33545563	0.72656375	0.15318426	446.65918	183.78429	122.50977	225.46925	488.34415	102.9595	5.527	-5.5229998	5.527	-5.5229998	0.053193413	0.065000907	0.6645444	0.27343625	0.18227136	0.33545563	0.72656375	0.15318426	446.65918	183.78429	122.50977	225.46925	488.34415	102.9595	0.053193413	0.065000907	43.128826	18.961927	10.5024	35.688049	15.629661	8.633584	10.726771	99.614136	69.323868	17.168186	10	0	0	0	26	102.47971	0	0	0	408.46234	131.44806	0	1.0537	10.999887	54.21825	309.03708	41.852516	35.869385	0	0	107.91696	0	205.19952	16.522551	277.03439	10.999887	8.8215923	64.2939	0	107.91696	96.070763	199.95609	224.32001	0.83776551	672.12842	876.92792	0.53921998	4.777729	-461.50192	-4788.3848	-637.05261	-9.6216002	9.6216002	-1.0398999	136.37369	54.514389	-14.597817	56.503605	0.063591406	-5.1005907	0.80332899	8.0566339	3.9600418	16.432133	71.101418	4.3470283	-463.19141	-4684.9692	-601.57043	-9.6710501	9.6710501	-1.1011699	0.92501819	26025.832	5.9519482	4.5257134	-429.23041	-4724.0664	-628.5097	-9.7170296	9.7170296	-1.04431	1024.3389	731.41174	292.92709	716.16858	308.17029	4042.5129	1617.8364	438.48468	2424.6765	0.71403301	0.28596699	0.69915205	0.30084798	3.9464605	1.5793957	725.48535	1.1486914	0.10253188	5.4677792	2.321847	1.7508157	639.5625
0	O=C1OC(Cc2cc(C)ccc12)(C(=O)OC)C(=O)OC	135.3	8	0.5	1	4	2.8212605	8.3965826	721	37	6	34	50.858025	1.4958242	14	7	0.2	6	35	3	7	0.2	26	0	11.388647	8.9391575	5.9405065	3.6951406	1	278.25998	20	0	14	0	0	0	0	6	0	0	21	14.913849	9.7925291	9.4407244	4.7161622	0	0.48464775	5.3923173	104	2.2588215	1.9786549	-1.9786549	0.15423019	0.15967034	82.232101	38.388474	0	0	0	14.708499	29.416998	33.211121	26.718348	0	0	0	43.204517	5.0075121	0.66162795	0.39628592	0.17667361	0.33837205	0.60371411	0.16169845	180.55003	108.1415	48.212032	92.337532	164.74606	44.125496	1.98	-1.979	1.98	-1.979	0.15404041	0.15967661	0.66162795	0.39628592	0.17667361	0.33837205	0.60371411	0.16169845	180.55003	108.1415	48.212032	92.337532	164.74606	44.125496	0.15404041	0.15967661	16.371881	6.405827	2.9789076	12.461854	4.8002605	2.2067959	2.9910073	38.787102	23.926897	6.9889212	3	0	0	0	11	40.700764	0	0	0	170.5849	51.636765	0	0.79268998	0	23.236393	80.724098	0	33.418941	89.636139	0	52.929554	0	33.326015	6.7061501	104.58631	0	0	9.5567245	0	71.797958	23.236393	104.09375	78.900002	0.80438721	272.88757	345.92792	1.813	7.6006088	-169.4482	-1083.5709	-210.7254	-10.02446	10.02446	-0.73424	59.189175	11.364746	3.4832823	40.080734	0.0823135	-3.290503	0.49907994	3.4324284	0.66866416	3.7298734	36.59745	7.3442216	-170.0218	-1074.5433	-208.14902	-10.03987	10.03987	-0.93496001	1.0274671	2661.9814	3.0929801	7.2825108	-157.69481	-1064.6672	-216.01427	-10.07126	10.07126	-0.77538002	494.97675	335.16006	159.81668	383.38187	111.59488	663.61694	316.27722	175.34338	347.33972	0.67712283	0.32287714	0.77454519	0.22545479	1.3407032	0.63897389	285.85269	1.1085366	0.22818694	2.9742284	1.5675673	1.4207567	251.01562
0	O=C(OC1CCC2(C)C(CCC3C=4CCC(C)(C#Cc5ccccc5)C=4CCC32)C1)C	135.5	17	0.47058824	0.8888889	9	3.7461548	9.584878	2795	57	6	67	77.42923	1.1556602	36	7	0.098591551	6	71	2	8	0.11267605	62	1	19.37661	18.560114	12.367696	11.723745	1	416.60498	31	0	29	0	0	0	0	2	0	0	35	21.639618	19.93251	14.888614	13.494767	0	0.37643659	6.129283	176	1.2319902	1.6515718	-1.6515718	0.15699945	0.18895634	148.9178	30.497244	0	0	0	14.708499	0	121.56931	91.546455	0	0	0	13.566921	2.503756	0.92728925	0.54141515	0.037964322	0.07271073	0.45858485	0.034746405	392.53079	229.18645	16.070677	30.779177	194.12354	14.708499	1.653	-1.651	1.653	-1.651	0.15668482	0.18897638	0.92728925	0.54141515	0.037964322	0.07271073	0.45858485	0.034746405	392.53079	229.18645	16.070677	30.779177	194.12354	14.708499	0.15668482	0.18897638	22.775511	8.9818439	4.2951059	18.995825	7.443574	3.5429003	4.5611877	76.648544	42.22945	12.536973	1	0	0	0	28	13.566921	0	0	0	362.87103	17.212255	0	6.6929078	0	7.7454643	41.330753	34.061146	16.417963	6.37115	0	88.215919	169.81564	99.978043	12.4137	34.862103	0	13.232388	50.086521	0	258.03159	7.7454643	99.978043	26.299999	0.66202193	423.30997	629.29181	7.4679999	1.7101798	-210.29874	-1909.5426	-48.107422	-9.05972	9.05972	0.04727	77.104805	17.166504	-3.5659378	51.742046	0.030672779	-4.4079423	0.29229894	9.0244036	0.48721212	-1.1511158	55.307983	1.7869608	-210.78613	-1887.5748	-13.22629	-9.0000896	9.0000896	-0.10611	0.17949963	11334.496	5.2160153	1.7208283	-198.53044	-1884.47	-42.40823	-9.2223101	9.2223101	-0.052620001	740.06018	537.33154	202.72859	697.54266	42.517513	888.20911	334.70493	334.60297	553.50415	0.72606468	0.27393529	0.94254857	0.057451431	1.2001849	0.45226717	472.9212	0.92549968	0.081349745	4.7449636	1.8525453	1.3533527	450.14062
0	OC1CCC2(C)C(=CCC3C4CCCC4(C)CCC32)C1	135.5	9	0.44444445	0.80000001	5	2.871006	8.3704844	699	40	0	50	54.275471	1.0855094	30	3	0.056603774	0	53	1	3	0.056603774	52	0	13.197926	12.750712	8.9045944	8.6463957	0	274.448	20	0	19	0	0	0	0	1	0	0	23	13.957819	12.957819	9.5284405	8.9510899	0	0.51481563	5.523562	120	1.6233283	1.1313263	-1.1313263	0.18543637	0.34603089	115.16542	13.4357	0	0	10.324173	0	0	69.610504	60.66011	0	0	0	0	7.7675405	0.93467832	0.49839845	0.028045362	0.065321662	0.50160152	0.037276298	258.87173	138.03816	7.7675405	18.091713	138.92529	10.324173	1.135	-1.131	1.135	-1.131	0.18502203	0.34571177	0.93467832	0.49839845	0.028045362	0.065321662	0.50160152	0.037276298	258.87173	138.03816	7.7675405	18.091713	138.92529	10.324173	0.18502203	0.34571177	13.648394	4.4967132	1.8888888	13.104808	4.3079767	1.8066547	2.8227603	54.245789	32.796211	8.1917372	1	0	0	1	19	0	0	0	0	234.19452	0	13.566921	4.7002001	25.385227	0	6.4686494	0	13.232388	3.185575	0	17.643185	169.81564	66.652031	8.2326803	0	25.385227	13.232388	9.6542244	0	187.45883	0	66.652031	20.23	0.64562839	276.96344	425.08664	3.9890001	1.7230371	-137.39072	-1145.2478	-84.433311	-9.3318996	9.3318996	1.1653301	71.272713	17.264071	-0.70101458	40.037785	0.066531613	-2.7977819	0.15490669	8.0440493	0.03823828	5.7053685	40.7388	1.4870393	-137.7916	-1129.3184	-42.200531	-9.6538801	9.6538801	0.73940998	0.36138162	3021.2405	3.3178949	1.5770327	-130.49756	-1131.4377	-75.710747	-9.4888897	9.4888897	1.02307	492.37561	384.41837	107.95724	446.01202	46.36359	436.31485	122.09964	276.46112	314.21521	0.78074211	0.21925791	0.90583694	0.094163053	0.88614225	0.24798068	316.0321	0.90102965	0.15699309	3.0420024	1.5100662	1.205313	304.59375
0	Clc1ccc(cc1)C(=O)c1[nH0]oc(c2ccc3ccccc3c2)c1[S+2]([O-])([O-])c1ccccc1	135.5	14	0.5	1	7	3.4946389	9.8371372	2970	58	27	49	80.909348	1.6512113	16	5	0.094339624	28	53	1	5	0.094339624	24	0	18.676449	14.237604	11.903556	8.2974348	0	473.936	33	0	26	1	0	0	1	4	0	1	37	23.001425	17.087212	15.947527	11.898979	0	0.35823497	6.2094536	182	1.3692116	2.5410225	-2.5410225	0.132719	0.18347636	33.446632	68.246178	0	0	8.458519	19.342672	4.1846013	65.691597	157.27414	0	0	0	13.566921	37.918884	0.79547799	0.67246085	0.12615046	0.204522	0.32753915	0.078371547	324.65854	274.45154	51.485802	83.471596	133.6786	31.985792	2.54	-2.54	2.54	-2.54	0.13267717	0.18346457	0.79547799	0.67246085	0.12615046	0.204522	0.32753915	0.078371547	324.65854	274.45154	51.485802	83.471596	133.6786	31.985792	0.13267717	0.18346457	24.68371	10.545954	5.1199999	18.553999	7.8515139	3.7853441	4.414454	65.816689	27.261312	13.019253	4	0	0	0	24	56.468704	0	0	0	304.24097	36.03175	0	6.2382998	0	73.455894	6.8792672	0	29.804539	12.835588	0	299.57187	0	39.148643	12.65633	81.768028	19.596598	3.1014678	5.9423227	17.280931	282.29095	5.6876111	46.027912	77.239998	0.81158686	408.13016	583.9621	6.2490001	5.3558016	-242.84381	-1945.8918	54.218571	-9.1936302	9.1936302	-1.28835	81.175468	10.516463	-5.4298768	57.860001	0.074441545	-10.376632	-0.88606751	6.5730367	0.6194194	7.0375915	63.289879	7.0772028	-243.6349	-1919.9615	150.00166	-9.1038904	9.1038904	-1.55558	1.6500818	10388.841	4.6819167	5.0788565	-223.80302	-1899.1863	44.63089	-9.22995	9.22995	-1.28746	701.68298	305.49506	396.18793	616.69531	84.987671	775.95746	1006.3173	90.692856	230.35985	0.43537477	0.56462526	0.87888026	0.12111976	1.1058519	1.4341481	444.66293	1.1451619	0.047472868	4.0193667	2.7615891	0.87575048	413.85938
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(OCCO)cc1OCCO	135.5	10	0.5	1	5	3.0673313	8.3761196	817	29	6	32	57.761169	1.8050365	12	10	0.3125	6	32	2	10	0.3125	24	0	10.221472	5.9831276	5.4502649	2.6547005	0	288.21201	20	0	10	0	0	0	2	8	0	0	20	15.120955	6.5520415	9.5064373	3.2996597	0	0.4689956	5.321928	92	2.7538059	2.4907842	-2.4907842	0.12337784	0.15767252	12.254904	122.77	0	16.917038	20.648346	0	13.399102	0	0	0	0	0	67.862099	20.542593	0.55373621	0.32218146	0.32218146	0.44626376	0.67781854	0.1240823	151.94194	88.404686	88.404686	122.45213	185.9894	34.047447	2.4909999	-2.49	2.4909999	-2.49	0.12324367	0.15783133	0.55373621	0.32218146	0.32218146	0.44626376	0.67781854	0.1240823	151.94194	88.404686	88.404686	122.45213	185.9894	34.047447	0.12324367	0.15783133	18.049999	9.1065092	5.3789062	14.259651	7.0982928	4.1516628	5.0609589	34.217518	19.462484	6.2882075	2	0	0	2	8	0	0	0	0	127.90695	103.18575	27.133842	0.24519999	72.770226	14.171232	0	185.57504	0	0	0	35.286369	0	16.000351	6.49124	14.171232	72.770226	101.87002	10.486856	5.513495	35.286369	83.705032	0	150.56	0.92151773	274.39407	312.75793	0.37	3.284477	-191.49944	-1112.2656	-135.79437	-10.89173	10.89173	-1.78283	68.130264	10.784684	-0.8085084	30.624651	0.17250709	-6.8358622	1.4251662	2.1748843	1.6913501	22.948372	31.433161	3.5513222	-192.22316	-1103.2654	-118.60074	-10.73319	10.73319	-1.82315	0.67749012	3663.2073	3.5651248	3.548388	-175.07286	-1087.7848	-149.0703	-11.09434	11.09434	-1.84813	484.01178	278.77246	205.23933	216.24438	267.7674	694.42218	511.04593	73.533127	183.37627	0.57596213	0.42403787	0.44677502	0.55322498	1.4347217	1.0558543	281.45486	1.2769517	0.065357	3.1357977	1.9298207	0.80166721	225.70312
0	c1ccc(cc1)c1ccc2c(c1)c1CCCCc1c1CCCCc21	136	11	0.45454547	0.83333331	6	3.1718986	8.8947411	1224	44	16	48	48	1	24	1	0.01923077	17	52	0	1	0.01923077	35	0	14.275657	14.275657	9.5629311	9.5629311	0	312.45599	24	0	24	0	0	0	0	0	0	0	28	15.93251	15.93251	11.915816	11.915816	0	0.46012789	5.8073549	136	1.3704442	0.96328515	-0.96328515	0.065375254	0.064075097	68.246178	34.123089	0	0	0	0	0	99.53373	85.784325	0	0	0	0	0	1	0.64416486	0	0	0.35583517	0	287.68732	185.31805	0	0	102.36926	0	0.96100003	-0.963	0.96100003	-0.963	0.065556712	0.064382136	1	0.64416486	0	0	0.35583517	0	287.68732	185.31805	0	0	102.36926	0	0.065556712	0.064382136	16.193878	6.9575	2.9198506	12.236236	5.1882439	2.1567299	2.6451907	58.243031	26.236967	10.05969	0	0	0	0	24	0	0	0	0	270.60422	0	0	6.2642798	0	0	0	0	12.7423	75.473625	0	152.66255	75.473625	0	10.2668	0	0	0	12.7423	11.517078	292.09271	0	0	0	0.64623475	287.68732	483.50232	8.5861998	0.66900975	-147.61003	-1192.0164	27.42148	-8.2797499	8.2797499	-0.30623999	71.602257	5.1397848	0.090876088	64.256981	0.032123704	0.30804622	-0.53520805	10.454795	0.057511594	-7.7462206	64.166107	0.045464274	-147.79338	-1179.0956	37.661949	-8.4493799	8.4493799	-0.52157003	0.033446986	4881.8589	3.9527395	0.66370475	-139.3699	-1173.8768	32.194901	-8.4017096	8.4017096	-0.42256999	582.0705	384.52405	197.54645	582.0705	0	369.52762	190.23723	186.97762	179.29039	0.66061425	0.33938578	1	0	0.63485026	0.32682851	350.28632	0.90875638	0.046788651	3.6811409	2.2996244	0.79625601	343.82812
0	O=C1OC2(CCC1(C)C2(C)C)C(=O)Oc1cc(C)ccc1C1(Oc2cc(C)ccc2C(C)(C)C1)C	136	13	0.46153846	0.85714287	7	3.5161161	9.999157	3385	74	12	71	91.698387	1.2915266	36	12	0.16	12	75	2	12	0.16	61	0	22.126663	20.085423	12.523274	10.890282	1	476.61298	35	0	30	0	0	0	0	5	0	0	39	25.604084	21.482763	16.151068	12.656267	0	0.34185782	6.2854023	210	1.4005917	2.2649152	-2.2649152	0.13269012	0.14725962	130.17012	42.509354	0	0	0	14.708499	14.708499	132.23007	124.01032	0	0	0	32.141354	2.503756	0.8700518	0.59005302	0.070276625	0.12994817	0.40994698	0.059671547	428.91989	290.8855	34.645111	64.062111	202.09647	29.416998	2.27	-2.2650001	2.27	-2.2650001	0.13259912	0.14746137	0.8700518	0.59005302	0.070276625	0.12994817	0.40994698	0.059671547	428.91989	290.8855	34.645111	64.062111	202.09647	29.416998	0.13259912	0.14746137	26.60092	8.5	3.8577285	21.888704	6.9520664	3.1414018	4.3477635	80.814545	47.019451	13.418696	2	0	0	0	26	27.133842	0	0	0	386.3782	53.845306	0	6.6177402	21.999775	15.490929	58.724319	0	12.7423	0	0	105.85911	56.605217	277.09497	13.3678	58.724319	21.999775	0	23.229156	0	162.46432	15.490929	266.60812	61.830002	0.7048167	492.98199	676.2226	7.3629999	2.7959235	-257.49222	-2587.4548	-136.66119	-8.8538504	8.8538504	0.12231	151.09351	38.687637	1.7742878	75.5215	0.25375915	-0.42684108	0.62137491	12.238644	0.39094958	23.770592	73.747208	2.6418777	-258.21387	-2554.9365	-115.78664	-8.8906298	8.8906298	-0.18355	0.66380769	7780.3472	4.0403275	2.5221949	-241.89149	-2555.4919	-169.63255	-8.9813204	8.9813204	0.036630001	715.13379	450.50842	264.62537	652.75336	62.380432	1022.6541	599.37646	185.88304	423.27762	0.62996382	0.37003618	0.91277099	0.087229036	1.4300178	0.83813196	516.90698	0.99274981	0.30400738	3.3035891	2.515343	1.8214955	480.09375
0	O=Cc1ccc(O)cc1O	136	6	0.5	1	3	2.2474968	6.3253284	116	12	6	16	24.083853	1.5052408	6	3	0.1875	6	16	1	3	0.1875	9	0	5.1120768	3.809401	2.7096248	2.0267091	1	138.12199	10	0	7	0	0	0	0	3	0	0	10	7.5604777	4.5604777	4.736382	2.8745749	0	0.72192812	4.321928	46	2.4095986	1.0936683	-1.0936683	0.19872621	0.32893836	2.2085397	29.713198	4.2653861	18.504883	20.648346	0	0	36.764713	0	0	0	0	13.566921	15.535081	0.64767808	0.4664548	0.20609452	0.35232192	0.5335452	0.14622742	91.456718	65.866714	29.102001	49.750347	75.340355	20.648346	1.0930001	-1.094	1.0930001	-1.094	0.19853614	0.32906765	0.64767808	0.4664548	0.20609452	0.35232192	0.5335452	0.14622742	91.456718	65.866714	29.102001	49.750347	75.340355	20.648346	0.19853614	0.32906765	8.1000004	3.4082839	1.9911112	5.5951948	2.2441437	1.2599444	1.2556422	18.726757	7.517242	3.5808024	3	0	0	2	5	13.566921	0	0	0	71.692497	16.917038	27.133842	0.91030002	50.770454	0	20.14522	0	27.047791	0	0	52.929554	0	10.486856	3.5159099	23.862217	50.770454	0	13.672431	0	52.929554	0	20.14522	57.529999	0.80527097	141.20706	171.52238	1.252	4.0604835	-84.112251	-349.69046	-94.893997	-9.3775101	9.3775101	-0.40198001	25.482189	3.6950903	1.626267	19.973381	0.0000588	-6.3935623	0.52600515	1.2863994	0.1156134	0.001255063	18.347115	4.0166001	-84.397095	-348.68011	-104.32471	-9.1687202	9.1687202	-0.45423999	0.80647784	703.98102	2.2576108	3.8432348	-78.164673	-341.38208	-98.516083	-9.3394098	9.3394098	-0.37829	299.92542	178.08652	121.83889	178.70413	121.22128	194.64857	133.29175	56.247631	61.356823	0.59376937	0.40623063	0.59582859	0.40417141	0.64898992	0.44441631	150.44421	1.0734435	0.0000045	1.9601443	1.5257269	0.004160355	128.67188
0	FC(F)(F)C=1N=C2C=CC=CC2=NC(=O)C=1NNC=1=NN=C(C=1)c1ccc(C)cc1	136	15	0.46666667	0.875	8	3.6653767	9.5113611	2580	50	6	44	80.208801	1.8229272	14	6	0.12765957	6	47	9	6	0.12765957	32	0	15.527148	11.196153	8.7887793	5.7260675	1	411.367	30	0	20	0	3	0	6	1	0	0	33	21.302753	13.060114	14.308681	7.9653449	0	0.37824166	6.044394	162	1.3493612	2.398361	-2.398361	0.18177603	0.1135341	38.450165	51.787575	13.399102	23.937576	0	12.949531	9.0455017	43.257484	85.159004	9.4210396	39.601261	11.365152	17.442276	0	0.85722256	0.57964343	0.08096166	0.14277747	0.42035657	0.061815806	305.01321	206.24622	28.807428	50.80246	149.56946	21.995033	2.4000001	-2.3959999	2.4000001	-2.3959999	0.18166667	0.11352254	0.85722256	0.57964343	0.08096166	0.14277747	0.42035657	0.061815806	305.01321	206.24622	28.807428	50.80246	149.56946	21.995033	0.18166667	0.11352254	23.168043	9.8680553	5.6887932	15.756403	6.6141548	3.7737393	3.4738429	53.608101	23.831898	10.27492	5	0	0	2	16	43.774151	0	0	18.842079	220.87338	57.637848	0	2.80562	35.776459	22.391241	23.862217	0	6.37115	72.410568	0	158.78867	0	78.206352	10.72304	23.862217	111.77741	43.535973	11.884645	0	158.78867	14.631725	33.326015	90.57	0.84314215	355.81567	487.89755	4.8327599	4.7769451	-249.9669	-1716.6111	73.20092	-8.9225597	8.3272696	-5.3656201	104.76862	35.738182	4.2048998	50.902161	0.59905982	-8.030447	0.29921243	4.0927944	1.7569679	13.137206	46.697262	4.9194613	-249.47498	-1712.1061	28.873131	-9.2255201	8.7684298	-5.6970201	0.61449301	10286.089	5.0004654	4.319097	-224.11752	-1669.2419	27.54018	-9.0803204	8.4533796	-5.47821	657.50812	305.61176	351.89636	595.20306	62.305046	733.4682	843.14368	46.284607	109.67548	0.46480301	0.53519696	0.90524065	0.09475936	1.1155273	1.2823319	380.82025	1.1964321	0.034768689	5.383554	1.5866668	1.0038371	343.82812
0	FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1cccc(C)c1C	136	12	0.5	1	6	3.3660817	9.1261969	1657	42	12	41	73.242737	1.7864082	15	6	0.13953489	12	43	3	7	0.1627907	28	0	14.002584	10.618802	7.7438054	5.4047008	0	360.33899	26	0	18	0	3	0	4	1	0	0	28	18.896976	12.198306	12.286713	7.4097023	0	0.41210872	5.8073549	138	1.66339	2.0419888	-2.0419888	0.21457793	0.1289898	32.291866	40.822639	0	22.018116	0	0	21.995033	78.677147	61.274521	0	58.44334	0	13.566921	0	0.89193839	0.64408582	0.041225616	0.10806162	0.35591421	0.066836007	293.52762	211.96193	13.566921	35.561954	117.12766	21.995033	2.0439999	-2.04	2.0439999	-2.04	0.21428572	0.12892157	0.89193839	0.64408582	0.041225616	0.10806162	0.35591421	0.066836007	293.52762	211.96193	13.566921	35.561954	117.12766	21.995033	0.21428572	0.12892157	20.727041	8.56633	4.716269	14.904008	6.0718164	3.3086233	3.4805539	48.554893	23.605104	9.1368914	3	0	0	1	16	32.409	0	0	9.4210396	234.47334	39.747734	0	4.0364399	3.0017917	36.420025	23.862217	0	6.37115	33.326015	0	141.14548	0	117.04587	9.4391699	23.862217	78.206352	10.761308	6.37115	23.401724	141.14548	10.772279	66.652031	57.060001	0.82156992	329.08957	438.59808	4.4237599	4.3249974	-221.66006	-1465.8934	-33.781479	-8.8646097	8.8646097	-1.34576	87.812637	26.781343	2.1602829	49.080399	0.002152867	-3.5616596	0.30699056	5.7884607	0.90150386	5.8532906	46.920116	3.8230665	-221.16408	-1457.7251	-56.974602	-9.0125904	9.0125904	-1.48895	0.42121428	6257.4341	4.1671824	4.9416213	-200.57124	-1423.2661	-64.338882	-8.8296204	8.8296204	-1.5629801	587.92017	283.83481	304.08536	558.14795	29.772213	580.15833	620.33411	20.250546	40.175774	0.4827778	0.51722217	0.94936013	0.050639894	0.98679787	1.0551332	347.3093	1.1328075	0.007867841	4.2101684	2.1374526	0.37344548	318.09375
0	FC(F)(F)c1cc(NC(=O)c2[nH0]cc([nH0]c2)C(C)(C)C)cc(c1)C(F)(F)F	136	12	0.5	1	6	3.5009739	9.2124043	1944	42	12	42	78.122444	1.8600582	15	9	0.20930232	12	43	1	9	0.20930232	30	0	14.457213	10.386751	7.6110301	4.809401	0	391.315	27	0	17	0	6	0	3	1	0	0	28	20.620956	11.499636	12.175689	5.9653449	0	0.39086518	5.8073549	144	1.965996	2.3394489	-2.3394489	0.17845929	0.13713667	45.088024	65.935394	6.6995511	8.6190128	0	12.949531	18.091003	36.764713	56.243034	0	71.451813	5.6825762	19.249496	0.13689101	0.8382597	0.54633176	0.072263382	0.1617403	0.45366824	0.089476928	290.80154	189.52852	25.068964	56.109501	157.38252	31.040535	2.339	-2.3429999	2.339	-2.3429999	0.17828132	0.13700384	0.8382597	0.54633176	0.072263382	0.1617403	0.45366824	0.089476928	290.80154	189.52852	25.068964	56.109501	157.38252	31.040535	0.17828132	0.13700384	23.280613	8.3935947	6.5	17.711704	6.3138475	4.8483858	4.1418147	47.365894	27.874105	8.6622334	3	0	0	1	19	24.932074	0	0	5.6825762	270.20975	33.048183	0	5.6869998	0	56.840595	0	0	35.746861	0	15.519032	87.358269	0	192.49547	8.53652	23.862217	123.33174	15.519032	11.884645	20.767498	87.358269	5.2587838	99.978043	54.880001	0.90369564	346.91104	433.01636	3.9900501	6.8204756	-270.42535	-1660.6785	-281.89917	-9.7733603	9.7733603	-1.18186	71.547791	5.8698535	2.733078	49.81118	0.012780385	1.6319472	1.3152395	5.294239	1.4601761	9.2444935	47.078102	7.0305009	-269.13449	-1647.5227	-266.47879	-9.8320198	9.8320198	-1.3889	0.793365	8849.5098	4.7555017	6.5653729	-245.85173	-1608.2471	-302.61746	-9.6265602	9.6265602	-1.31608	602.45264	277.15073	325.30188	538.89594	63.556664	648.25555	762.18231	48.151169	113.9268	0.46003738	0.53996265	0.89450347	0.10549653	1.0760274	1.2651324	359.82321	1.2450489	0.039815344	4.6457138	1.6694028	0.92699564	314.29688
0	[S+2]([O-])([O-])(c1ccccc1)C(=NNC=1C(=O)N(N(C)C=1C)c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1	136	16	0.5	1	8	3.7274919	10.159144	4314	65	18	58	104.30841	1.7984209	21	10	0.16393442	18	61	5	11	0.18032786	38	0	20.545992	14.582904	12.37973	7.1427345	1	519.53796	37	0	25	0	0	0	5	6	0	1	40	26.741911	17.095648	17.623936	10.17667	0	0.32120815	6.321928	196	1.4739506	3.2595129	-3.2595129	0.12783045	0.14267977	106.75871	70.442986	6.6995511	8.6190128	0	23.833683	17.134132	67.767296	89.463264	0	3.8753545	0	61.064888	32.016521	0.72512615	0.52122235	0.19086756	0.27487388	0.47877765	0.084006317	353.62619	254.18732	93.081413	134.04922	233.48808	40.967815	3.2609999	-3.2590001	3.2609999	-3.2590001	0.12787488	0.14268181	0.72512615	0.52122235	0.19086756	0.27487388	0.47877765	0.084006317	353.62619	254.18732	93.081413	134.04922	233.48808	40.967815	0.12787488	0.14268181	29.969999	13.109393	6.6681623	21.753428	9.4245119	4.7607522	5.5409579	71.214653	35.905346	13.600643	5	0	0	1	19	68.571404	0	0	9.4210396	295.048	97.325714	0	3.2795999	20.89002	70.3274	30.741484	50.935009	27.047791	56.624424	0	247.00458	0	38.839512	13.60164	102.98174	19.664799	73.375763	8.69907	5.513495	247.00458	12.068301	73.10247	144.97	0.81779033	487.67542	635.29486	3.855	10.808834	-287.58078	-2442.7537	91.121071	-8.9626999	8.9626999	-1.46698	119.76689	38.830029	-0.87150824	68.135849	0.56963801	-25.158175	0.87779546	5.9509583	2.9182408	5.4026222	69.007355	11.412625	-289.49716	-2413.6111	189.1741	-9.4344702	9.4344702	-2.06107	2.630265	13204.724	5.0414562	10.246699	-261.78632	-2380.2478	34.44714	-8.9128504	8.9128504	-1.4432	775.23224	433.29114	341.9411	593.44879	181.78343	1412.9624	1114.386	91.350037	298.57635	0.55891788	0.44108215	0.76551098	0.23448901	1.8226311	1.4374868	500.94617	1.1392206	0.10101943	4.46457	2.5555356	1.4189991	456.04688
0	ClC(Cl)C(=O)c1ccc(cc1)C(=O)C(Cl)(Cl)Cl	136	9	0.44444445	0.80000001	5	3.0248945	7.8523312	548	25	6	22	39.668934	1.8031334	5	4	0.18181819	6	22	2	4	0.18181819	14	0	11.872715	5.3867512	6.2784381	2.8600423	1	334.41299	17	0	10	5	0	0	0	2	0	0	17	13.215178	6.2151785	7.7310696	3.9216683	0	0.52255934	5.0874629	84	2.4754817	1.1953791	-1.1953791	0.21154563	0.24191819	4.4170794	21.326929	0	11.735882	8.458519	0	0	0	196.92935	0	0	0	27.133842	0	0.86817724	0.82985872	0.10049511	0.13182278	0.17014125	0.031327665	234.40924	224.06319	27.133842	35.592361	45.938412	8.458519	1.194	-1.196	1.194	-1.196	0.2118928	0.24163879	0.86817724	0.82985872	0.10049511	0.13182278	0.17014125	0.031327665	234.40924	224.06319	27.133842	35.592361	45.938412	8.458519	0.2118928	0.24163879	15.058824	5.7600002	4	17.688219	6.8352385	4.7851305	7.1119528	33.437965	9.4820347	7.0232019	2	0	0	0	13	27.133842	0	0	0	222.39174	16.917038	0	4.2259002	0	11.375222	5.0408592	0	54.095581	0	0	70.572739	0	195.74323	7.0886998	47.724434	0	0	11.412009	0	70.572739	11.375222	195.74323	34.139999	1.0832103	270.00162	308.72397	3.9704399	2.5070846	-167.28622	-804.72375	-58.539501	-10.62682	10.62682	-1.66444	53.76815	9.0642195	3.6538172	34.633701	0.002401049	-2.9442153	2.3084469	3.0171356	2.7575185	4.7422462	30.979883	1.7841214	-163.28217	-792.90881	-59.125622	-10.49809	10.49809	-1.64983	0.73593283	5253.3682	3.9634862	2.7004704	-148.82401	-782.99646	-64.458	-10.61258	10.61258	-1.59349	476.35349	74.5214	401.83206	422.08304	54.270428	88.978554	480.59116	327.31067	391.61261	0.15644139	0.84355861	0.88607109	0.11392891	0.18679102	1.0088961	271.43771	1.3322397	0.045218825	2.9440708	1.3967657	0.62604839	251.01562
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(cc1)C(=O)OCC	136	18	0.5	1	9	3.8710327	10.272284	4952	87	6	49	92.601097	1.8898183	10	14	0.2857143	6	49	2	14	0.2857143	41	0	18.166649	10.016508	9.3922195	4.7784739	0	611.24799	39	0	18	0	17	0	1	3	0	0	39	31.259148	10.844935	17.091555	5.7121086	0	0.29181826	6.2854023	212	3.285892	4.5355635	-4.5355635	0.10149491	0.070782915	21.704248	40.54361	0	8.6190128	0	14.708499	37.627407	67.767296	0	0	202.44681	0	27.133842	2.6406472	0.80597335	0.7088722	0.070357032	0.19402663	0.2911278	0.12366959	341.08096	299.98859	29.774488	82.110397	123.20277	52.335907	4.5359998	-4.5380001	4.5359998	-4.5380001	0.10141093	0.070736006	0.80597335	0.7088722	0.070357032	0.19402663	0.2911278	0.12366959	341.08096	299.98859	29.774488	82.110397	123.20277	52.335907	0.10141093	0.070736006	37.025642	11.588773	6.0799999	30.547588	9.5103922	4.9705482	7.4492192	51.322929	35.875069	9.0522099	2	0	0	1	32	27.133842	0	0	5.6825762	344.03412	36.861336	0	6.8112001	0	51.543026	34.862103	20.926258	27.047791	0	0	70.572739	0	290.40469	9.1712198	58.724319	254.32193	20.528027	3.185575	20.767498	70.572739	33.930508	33.326015	55.400002	1.211005	423.19138	504.74442	9.2412004	3.8253248	-514.25482	-3648.6943	-880.38824	-9.6893101	9.6893101	-1.31115	66.832603	11.698797	6.4363847	41.757034	0.006686691	-1.4885632	1.1282885	2.71842	0.97782212	9.5233765	35.320652	3.6307781	-510.23004	-3569.7244	-825.08783	-9.6932096	9.6932096	-1.9437799	0.53206509	15347.311	5.0108042	3.799531	-469.14859	-3510.0942	-922.22534	-9.63515	9.63515	-1.7274899	687.57581	204.25632	483.31949	623.88721	63.688576	926.50665	2193.3037	279.06317	1266.7972	0.29706734	0.70293266	0.9073723	0.092627719	1.3474975	3.1899085	433.87875	1.6408653	0.06005431	4.8964224	2.1400888	1.1999162	372.51562
0	FC(F)(F)C(C(=O)NC(C)C)C(F)(F)F	136	6	0.5	1	3	2.5002472	7.5541177	348	20	0	24	46.348515	1.9311881	9	7	0.30434781	0	23	1	7	0.30434781	22	0	7.8307357	4.6547008	3.8974187	2.020726	0	237.14299	15	0	7	0	6	0	1	1	0	0	14	12.439157	4.7320509	6.4592309	2.0653841	0	0.54200274	4.8073549	72	4.8183246	1.7324469	-1.7324469	0.23642284	0.20378175	28.738277	8.5307722	0	8.6190128	12.949531	0	18.091003	37.495354	0	0	71.451813	0	13.566921	0.13689101	0.77580696	0.61454678	0.068663396	0.22419301	0.38545325	0.15552962	154.83524	122.65098	13.703812	44.744347	76.928596	31.040535	1.735	-1.735	1.735	-1.735	0.23631124	0.20345822	0.77580696	0.61454678	0.068663396	0.22419301	0.38545325	0.15552962	154.83524	122.65098	13.703812	44.744347	76.928596	31.040535	0.23631124	0.20345822	15	4.8884296	5.04	13.04001	4.2040439	4.2962761	3.6547184	23.565138	18.674864	3.9850607	1	0	0	1	12	13.566921	0	0	5.6825762	157.26781	12.949531	0	2.2518001	18.01075	20.777815	27.844185	0	4.4107962	0	0	0	0	156.4127	3.8878701	23.862217	89.760681	37.940578	3.9819686	0	0	5.2587838	66.652031	29.1	1.0719794	199.57957	221.21974	1.69052	2.2727389	-193.44116	-918.31232	-362.87973	-10.64643	10.64643	0.05872	10.489885	3.7617826	-10.049889	0.5871762	0.013116931	-2.0499737	-0.15570408	0.58618659	1.0702183	5.6973267	10.637065	2.3343978	-192.11449	-906.56097	-333.73651	-11.03603	11.03603	-0.22116999	0.11419127	1497.6967	2.5130827	2.1111884	-176.44392	-875.88812	-368.11392	-10.25865	10.25865	-0.24922	369.29373	144.93048	224.36325	333.1199	36.173836	251.45438	389.27023	79.43277	137.81586	0.39245313	0.60754687	0.90204591	0.097954094	0.68090618	1.0540938	203.23802	1.4088138	0.17410913	2.2740793	1.2625498	0.9488911	168.32812
0	[S+]([O-])(OC(C)C(O)(c1ccccc1)c1ccccc1)C(C)(C)C	136	9	0.44444445	0.80000001	5	3.0494092	8.7971878	1112	38	12	47	65.561066	1.3949163	24	11	0.22916667	12	48	0	11	0.22916667	36	0	14.839308	12.350853	8.7590742	6.6873927	0	332.46399	23	0	19	0	0	0	0	3	0	1	24	17.087576	13.803119	10.758891	8.5763693	0	0.43892586	5.5849624	118	2.1747408	1.6570357	-1.6570357	0.12739262	0.22861816	60.354946	42.653858	18.136692	0	10.324173	0	0	60.66011	141.29672	0	0	0	16.008261	12.712637	0.89218462	0.63697195	0.079307206	0.10781541	0.36302808	0.028508207	323.10233	230.67773	28.7209	39.045071	131.46967	10.324173	1.656	-1.658	1.656	-1.658	0.12741546	0.22858866	0.89218462	0.63697195	0.079307206	0.10781541	0.36302808	0.028508207	323.10233	230.67773	28.7209	39.045071	131.46967	10.324173	0.12741546	0.22858866	19.326389	7.9200001	4.5454545	16.701962	6.796587	3.8799958	4.935493	54.749031	32.530968	9.5853224	3	0	0	1	19	20.953358	0	0	0	288.59433	18.136692	13.566921	4.1012998	25.385227	24.085844	36.267349	0	6.37115	0	0	176.43184	0	133.30406	9.4442196	32.631256	25.385227	0	12.839799	0	176.43184	0	154.55734	65.739998	0.71634161	362.1474	464.11374	4.256	2.7660234	-169.90016	-1352.5145	-76.265923	-9.3753901	9.3753901	0.10888	78.249321	15.088841	-1.4225284	48.160664	0.053006809	1.2748691	0.93684989	9.4492598	0.76733243	4.5607028	49.583191	3.0158267	-171.73051	-1331.7076	17.272949	-9.3193102	9.3193102	-0.12767	1.0962188	3542.7607	3.264364	2.7754622	-159.88994	-1324.052	-66.919548	-9.2982903	9.2982903	-0.061700001	557.43835	347.52283	209.91554	516.33392	41.104424	575.4978	348.03998	137.60727	227.45779	0.62342823	0.37657177	0.92626196	0.073738061	1.0323972	0.62435597	372.24182	0.97895998	0.37041736	2.6446667	2.1538837	1.6095951	339.60938
0	N(c1ccc(C)cc1)=C(Nc1ccc(C)cc1)CNc1ccc(C)cc1	136	13	0.46153846	0.85714287	7	3.5077095	9.1180277	1851	34	18	51	64.400475	1.2627544	25	9	0.16981132	18	53	1	10	0.18867925	34	0	15.582523	14.13531	8.8684216	7.3176551	0	343.474	26	0	23	0	0	0	3	0	0	0	28	18.35516	16.233841	12.58052	10.039279	0	0.41210872	5.8073549	130	1.4717058	1.7041968	-1.7041968	0.098015465	0.20092677	51.787575	79.607277	19.809576	8.6190128	0	0	0	129.77246	80.155045	0	0	5.6825762	0.13689101	0.13689101	0.9841463	0.57460648	0.01585372	0.01585372	0.42539349	0	369.75095	215.88385	5.956358	5.956358	159.82344	0	1.706	-1.704	1.706	-1.704	0.097889803	0.20070423	0.9841463	0.57460648	0.01585372	0.01585372	0.42539349	0	369.75095	215.88385	5.956358	5.956358	159.82344	0	0.097889803	0.20070423	20.727041	10.518627	7.1649542	14.897054	7.4519658	5.0239277	4.2697048	60.449825	29.970175	10.847739	1	0	0	2	19	5.6825762	0	0	11.365152	304.85242	31.289217	0	5.8660598	0	38.349422	0	18.439579	9.5567245	16.78553	0	211.71822	0	108.24829	11.27444	0	16.78553	0	9.5567245	44.291744	211.71822	20.767498	99.978043	36.419998	0.65675092	375.70731	522.98975	5.2659998	1.9454892	-169.48766	-1322.1068	92.959549	-8.3681498	8.3681498	0.23218	90.435982	14.893251	-2.6057098	55.760563	0.09491197	-0.97021824	0.28759885	5.8112464	0.59794945	13.588412	58.366272	1.7923853	-169.75267	-1312.49	89.752083	-8.5375204	8.5375204	0.01482	0.31863612	6924.6987	4.4900742	1.8911906	-155.95618	-1295.5023	73.129143	-8.32411	8.32411	0.04871	687.63074	428.44885	259.18188	685.48883	2.1418996	730.93378	441.6459	169.26698	289.28784	0.62307984	0.37692013	0.99688512	0.003114898	1.0629742	0.64227194	415.58487	0.92203915	0.064629599	4.1019688	2.7694299	1.0428169	372.51562
0	O=C(N)NN=C(C)CCC=C(C)C	136	9	0.44444445	0.80000001	5	3.049191	7.037127	314	11	0	30	44.435638	1.4811879	17	9	0.31034482	0	29	3	11	0.37931034	26	0	8.4243755	6.4915638	4.2404895	3.0504768	1	183.25499	13	0	9	0	0	0	3	1	0	0	12	10.267585	6.8533711	6.0197444	3.5485475	0	0.5894835	4.5849624	52	3.2684934	1.3208834	-1.3208834	0.25262049	0.26545227	62.14957	4.2653861	0	25.857038	0	0	17.440542	73.64566	14.463444	0	9.4210396	17.442276	0	6.6511192	0.82046062	0.52574396	0.10414889	0.17953938	0.47425607	0.075390503	189.80214	121.62354	24.093395	41.533936	109.71254	17.440542	1.318	-1.321	1.318	-1.321	0.25341427	0.26570779	0.82046062	0.52574396	0.10414889	0.17953938	0.47425607	0.075390503	189.80214	121.62354	24.093395	41.533936	109.71254	17.440542	0.25341427	0.26570779	13	7.4081631	9.9173555	10.462286	5.8439302	7.6911664	4.7031436	31.277481	19.542519	5.2967534	2	0	0	2	7	22.987961	0	0	27.163528	137.85938	24.140093	0	1.777	50.785416	7.5867038	0	0	0	19.848583	0	17.643185	37.736813	123.84026	5.4493098	23.862217	16.663008	17.888229	3.185575	32.897186	55.379993	7.5867038	99.978043	67.480003	0.68217319	231.33607	268.63412	0.447	3.5928018	-100.93298	-559.55292	-18.137409	-9.1529198	9.1529198	0.74412	18.457226	9.086689	-6.6036463	8.3141661	0.001282517	-2.8051562	0.46114221	1.2948345	0.94083887	-0.70088863	14.917812	3.1665182	-101.28056	-555.8847	-16.74453	-9.5792198	9.5792198	0.41220999	0.48193321	1845.5254	3.1734531	3.7574482	-91.446617	-545.32458	-21.45274	-8.9961796	8.9961796	0.37711	425.50894	286.93942	138.5695	351.75815	73.750786	378.18619	183.05032	148.36992	195.13585	0.67434406	0.32565594	0.82667631	0.17332371	0.88878548	0.43019149	241.85939	0.91835564	0.1394816	2.9146123	1.3150805	1.0885272	199.54688
0	O=C(OC(C)c1cccc(c1)C(OC(=O)Nc1ccccc1)C)Nc1ccccc1	136	18	0.5	1	9	3.9107807	9.4904766	2953	41	18	54	80.685722	1.4941801	24	12	0.21428572	18	56	2	12	0.21428572	36	0	16.870598	14.237604	9.6626863	7.3747854	0	404.466	30	0	24	0	0	0	2	4	0	0	32	21.346724	16.518297	14.50804	10.087354	0	0.37005648	6	148	1.3824649	2.5038819	-2.5038819	0.14601459	0.12062252	38.991417	78.05603	0	17.238026	0	0	38.399021	90.932053	122.54904	0	0	27.133842	5.0075121	0.27378201	0.83082318	0.58745235	0.077440582	0.16917682	0.41254765	0.091736242	347.76657	245.89622	32.415134	70.814156	172.68449	38.399021	2.5079999	-2.503	2.5079999	-2.503	0.14593302	0.12065522	0.83082318	0.58745235	0.077440582	0.16917682	0.41254765	0.091736242	347.76657	245.89622	32.415134	70.814156	172.68449	38.399021	0.14593302	0.12065522	24.638672	12.888889	8.4672003	17.946371	9.2776499	6.0439067	5.550005	63.651031	33.30497	11.695855	2	0	0	2	20	27.133842	0	0	11.365152	301.46994	56.805637	0	6.4970002	0	50.654774	21.999775	0	6.37115	0	0	247.00458	12.937299	119.88995	11.65854	69.724205	0	0	19.308449	41.534996	247.00458	14.633273	66.652031	76.660004	0.72014219	418.58072	561.6474	5.5970001	2.690022	-221.06456	-1693.9153	-77.76091	-8.8781404	8.8781404	0.04355	73.222595	16.737375	-10.626138	52.178547	0.005318162	-1.4104189	0.47544578	5.8478432	1.747955	-2.0219378	62.804688	2.9161503	-221.56725	-1678.67	-66.44104	-8.8234396	8.8234396	-0.13429999	0.2269475	11676.228	5.3729186	2.9436862	-204.32692	-1664.7765	-88.19516	-8.7971296	8.7971296	-0.05046	731.01477	432.28308	298.73172	676.10443	54.910358	1084.1659	747.72552	133.55135	336.44043	0.59134656	0.40865347	0.92488474	0.075115249	1.4830971	1.0228596	446.45151	1.0049624	0.056031536	5.1494417	2.0840931	1.2189233	402.46875
0	O=[N+]([O-])c1cccc2c(cccc12)C=O	136	7	0.42857143	0.75	4	2.5695026	7.5440617	336	24	10	22	35.647377	1.6203352	7	2	0.086956523	11	23	2	2	0.086956523	10	0	7.7134104	6.0414519	4.3511662	3.5267091	1	201.181	15	0	11	0	0	0	1	3	0	0	16	10.836499	7.2591486	7.236382	5.0412416	0	0.59002918	5	76	2.1017609	1.0799505	-1.0799505	0.25812158	0.27379054	14.463444	31.82889	4.2653861	18.504883	0	6.6995511	0	14.463444	49.019615	0	0	0	47.497971	0	0.70977509	0.59429759	0.25434914	0.29022488	0.40570238	0.035875749	132.54567	110.98103	47.497971	54.197521	75.762154	6.6995511	1.081	-1.08	1.081	-1.08	0.25809437	0.27407408	0.70977509	0.59429759	0.25434914	0.29022488	0.40570238	0.035875749	132.54567	110.98103	47.497971	54.197521	75.762154	6.6995511	0.25809437	0.27407408	11.484375	4.8884296	2.24	7.4198961	3.0479805	1.3561282	1.5077133	27.53355	9.8664494	5.4794617	1	0	0	0	11	13.566921	0	0	0	127.5631	40.6306	0	2.5604999	0	7.0856161	20.14522	50.935009	27.047791	0	0	111.00504	0	2.7567475	5.59899	30.947832	0	50.935009	3.185575	7.9026761	105.85911	0	20.14522	62.889999	0.80344743	186.74318	250.3972	2.9860001	2.9655693	-115.71821	-600.21344	20.77108	-9.7226295	9.7226295	-1.60255	52.646141	5.1482639	-0.12700561	35.453205	0.007289894	-6.2527456	0.90132332	4.9482403	0.17973627	6.1878185	35.580212	3.0560086	-115.94559	-596.62622	28.237459	-9.6171198	9.6171198	-1.55238	0.9688561	1562.8752	2.7872036	3.2140334	-106.26349	-585.11176	3.6895101	-9.8589296	9.8589296	-1.69396	375.12219	176.6407	198.48149	261.78641	113.33578	190.94859	214.36	21.840788	23.411409	0.47088844	0.52911156	0.69786972	0.30213031	0.5090304	0.57144052	201.289	1.0912436	0.01849366	2.2661085	1.8185086	0.30817124	184.35938
0	[Cl-].Oc1cc2c(cc1OC)CC[N+]C2C	136.5	7	1	0	0	2.5541854	7.3281779	281	22	6	31	49.526337	1.5976238	16	4	0.12903225	6	31	0	4	0.12903225	25	0	9.7129698	7.1462646	4.9518404	3.3742793	0	229.707	15	0	11	1	0	0	1	2	0	0	15	10.129392	7.7151785	6.7195454	4.1185918	0	0.56650949	4.9068904	72	0.0000000524	2.1292355	-2.1292355	0.16304244	0.46965212	57.23444	43.050026	24.328386	0	10.324173	0	17.238026	45.466026	0	0	0	0	0	51.43998	0.68282545	0.38905409	0.20651904	0.31717458	0.61094588	0.11065554	170.07887	96.906006	51.43998	79.002182	152.17505	27.562199	2.131	-2.1289999	2.131	-2.1289999	0.16283435	0.46970409	0.68282545	0.38905409	0.20651904	0.31717458	0.61094588	0.11065554	170.07887	96.906006	51.43998	79.002182	152.17505	27.562199	0.16283435	0.46970409	13.066667	5.3650794	2.5714285	12.19923	4.9827967	2.3780377	4.0524187	34.912689	19.407312	6.2731781	1	1	1	1	9	0	41.168686	5.6825762	5.6825762	143.90849	19.420795	13.566921	-2.3192301	106.89735	0	0	18.439579	6.37115	54.252274	0	35.286369	3.9819686	43.81287	5.3681202	52.501492	54.395866	0	20.839975	0	54.154774	18.439579	68.709885	46.07	0.76235271	249.08105	301.31329	2.704	250.79005	-123.38831	-655.42822	39.171879	-3.16573	3.16573	-3.16573	57.933197	11.151074	14.834633	45.142113	0.018303089	-129.1235	0.66271472	3.1428034	0.16614017	-2.1838112	30.307482	241.63052	-122.93664	-649.42944	32.762581	-3.9146399	3.9146399	-3.6622601	53.602932	86003.43	19.349546	248.30315	-113.26475	-640.63794	28.308889	-3.7569399	3.7569399	-3.7569399	529.86346	333.60278	196.2607	321.21924	208.64423	710.90753	417.83902	137.34209	293.06851	0.62960136	0.37039861	0.6062302	0.3937698	1.3416805	0.78857863	267.95218	1.1584908	0.005969135	9.5167599	2.7133276	0.73526651	198.28125
0	O=C1C=C(NCCCCc2ccccc2)C(=O)c2ccccc12	136.5	14	0.5	1	7	3.5776913	8.7005196	1408	34	12	42	57.328148	1.3649559	19	6	0.13636364	12	44	3	6	0.13636364	29	0	12.918427	11.60193	7.9307394	6.9189377	1	305.37698	23	0	20	0	0	0	1	2	0	0	25	16.070704	13.363597	11.25402	9.1910715	0	0.45137304	5.643856	116	1.3475062	1.5448091	-1.5448091	0.13236766	0.18591619	63.987396	49.353413	8.6190128	8.458519	8.458519	0	0	28.312479	110.29414	0	0	0	27.270733	0	0.88276041	0.54429877	0.089484349	0.11723957	0.4557012	0.027755218	269.02496	165.87735	27.270733	35.729252	138.87686	8.458519	1.545	-1.5470001	1.545	-1.5470001	0.13203883	0.18552037	0.88276041	0.54429877	0.089484349	0.11723957	0.4557012	0.027755218	269.02496	165.87735	27.270733	35.729252	138.87686	8.458519	0.13203883	0.18552037	17.811199	8.909091	4.7593293	12.623818	6.2069211	3.2727551	3.4067409	50.573067	23.346933	9.2361374	2	0	0	1	17	27.133842	0	0	5.6825762	232.43556	23.61659	0	3.56197	18.01075	11.375222	0	18.439579	57.281158	21.625153	0	176.43184	37.736813	0	9.0568705	47.724434	0	18.01075	12.313473	0	233.03706	29.8148	0	46.169998	0.69701004	304.75421	438.12424	4.1360002	2.6408854	-159.10156	-1079.7036	-7.4600201	-8.8495398	8.8495398	-1.2844599	60.761906	11.542603	1.0879345	50.708782	0.003115288	-2.2794988	1.2501681	3.7948344	1.5517665	-6.5375991	49.62085	1.8884959	-159.3904	-1070.5887	2.2060101	-9.2432098	9.2432098	-1.23581	0.050375979	6855.3008	4.7380004	1.9394798	-147.91176	-1059.1202	-10.26131	-8.9763498	8.9763498	-1.36622	585.19379	367.87283	217.32092	527.91821	57.275543	568.36353	336.19547	150.55191	232.16806	0.62863421	0.37136576	0.90212548	0.097874492	0.97123992	0.57450283	343.74698	0.97686446	0.052794624	4.5953078	1.5131586	1.0558677	312.60938
0	O=C(OCC)C1N=C(C)C(=C1C)C(=O)OCC	136.5	10	0.5	1	5	2.9567821	7.8822565	524	25	0	34	52.467319	1.5431564	17	10	0.29411766	0	34	4	10	0.29411766	30	0	10.547207	8.4142132	5.5580606	3.6642137	0	239.271	17	0	12	0	0	0	1	4	0	0	17	12.999636	8.878315	8.0232744	4.2355809	0	0.52255934	5.0874629	80	2.6530516	1.4644227	-1.4644227	0.20946051	0.21282727	57.884182	49.172668	6.6995511	0	0	14.708499	14.708499	77.199249	0	0	5.6825762	0	27.133842	5.0075121	0.76158339	0.44548684	0.12448404	0.2384166	0.55451316	0.11393256	196.63823	115.02318	32.141354	61.558353	143.1734	29.416998	1.5700001	-1.571	1.5700001	-1.571	0.18980892	0.19923615	0.71362722	0.44548684	0.14649276	0.28637281	0.55451316	0.13988005	184.2561	115.02318	37.823929	73.940483	143.1734	36.11655	0.18980892	0.19923615	15.058824	6.8052931	3.4844444	11.762609	5.2267523	2.6403487	3.6164851	36.763481	24.992519	6.3688641	2	0	0	1	8	27.133842	0	0	5.6825762	166.16783	47.823612	0	1.2638	18.01075	15.490929	69.724205	41.852516	0	11.884645	0	0	0	133.30406	6.1801701	69.724205	0	18.01075	11.884645	0	0	57.343445	133.30406	64.629997	0.75060034	258.19659	317.4299	1.5880001	3.6229148	-140.66737	-834.34766	-106.81975	-10.36062	9.6166801	-6.1689301	60.795853	42.435432	3.2532656	17.431589	0.006815098	-1.9707347	-1.6718031	1.8237972	1.0424498	0.77002317	14.178323	3.3506699	-141.20503	-827.19116	-125.01193	-10.57293	9.8880396	-6.3301001	0.56472093	2528.342	3.257539	3.0516934	-130.29083	-818.10529	-123.74521	-10.39122	9.6688404	-6.2583599	482.55286	318.21164	164.34122	382.90228	99.650581	499.59225	258.18005	153.87041	241.4122	0.65943372	0.34056628	0.79349291	0.20650707	1.035311	0.53502959	277.11298	1.0287278	0.12200913	3.3265016	1.5329567	1.1619405	231.60938
0	O=C(OCCc1ccc(cc1)CCOC(=O)c1ccccc1)c1ccccc1	136.5	19	0.47368422	0.89999998	10	4.0286269	9.2520475	2752	37	18	50	66.046211	1.3209243	22	10	0.1923077	18	52	2	10	0.1923077	32	0	15.544324	13.911331	9.2436876	7.8498411	0	374.436	28	0	24	0	0	0	0	4	0	0	30	19.606237	16.192024	13.720346	10.749149	0	0.38983503	5.9068904	136	1.2051134	2.0340741	-2.0340741	0.14444825	0.1529476	21.478622	106.67953	0	0	0	29.416998	0	70.839325	122.54904	0	0	0	27.133842	5.0075121	0.8393172	0.58868927	0.083897009	0.16068277	0.41131076	0.076785758	321.54651	225.52971	32.141354	61.558353	157.57515	29.416998	2.0380001	-2.0339999	2.0380001	-2.0339999	0.14425908	0.15290068	0.8393172	0.58868927	0.083897009	0.16068277	0.41131076	0.076785758	321.54651	225.52971	32.141354	61.558353	157.57515	29.416998	0.14425908	0.15290068	22.68	12.639889	7.9867673	16.118692	8.8602715	5.5438113	5.1005712	60.117447	29.798553	11.078347	2	0	0	0	22	27.133842	0	0	0	305.88702	34.424511	0	4.4855399	0	15.490929	21.999775	41.852516	60.466732	37.736813	0	247.00458	0	0	10.7299	69.724205	0	0	12.7423	0	284.74139	57.343445	0	52.599998	0.70772058	383.10486	529.07318	5.54	2.2662017	-201.94728	-1400.6265	-102.45918	-9.3947601	9.3947601	-0.36822999	75.625427	8.6735992	-0.4754875	60.833832	0.01175555	0.42288885	1.0120218	4.6711764	0.24304985	0.42304334	61.309319	2.176517	-202.38258	-1392.9565	-86.555779	-9.34727	9.34727	-0.45443001	0.23616624	15441.006	6.4216847	2.2413027	-188.91147	-1379.3049	-92.894463	-9.50807	9.50807	-0.44229999	714.21948	420.61801	293.60147	643.64056	70.578926	857.21954	597.18542	127.01654	260.03412	0.58891982	0.41108018	0.90118033	0.098819651	1.2002186	0.83613712	422.10129	0.98180526	0.021633318	6.4354248	1.1131957	0.94653964	381.375
0	N#CCc1[nH0][nH0](C)c2[nH0]c[nH0]c(N)c21	136.5	7	0.42857143	0.75	4	2.5191324	7.3350554	279	21	9	22	34.597721	1.5726236	8	4	0.17391305	10	23	0	4	0.17391305	12	1	7.5978751	4.7844572	4.0274272	1.4571068	0	188.194	14	0	8	0	0	0	6	0	0	0	15	10.129392	5.4307213	6.736382	1.9082483	0	0.61744827	4.9068904	72	2.0959632	1.3440771	-1.3440771	0.12126316	0.21287639	44.56562	37.908909	53.930901	11.190562	0	0	0	0	0	0	27.163528	11.365152	6.6511192	0	0.9065429	0.23436449	0.093457125	0.093457125	0.76563549	0	174.75952	45.179802	18.016272	18.016272	147.59599	0	1.341	-1.344	1.341	-1.344	0.12155108	0.21279761	0.9065429	0.23436449	0.093457125	0.093457125	0.76563549	0	174.75952	45.179802	18.016272	18.016272	147.59599	0	0.12155108	0.21279761	10.515555	4.2448978	1.8834721	6.7839298	2.6347528	1.1346656	1.2767128	26.014343	13.365656	4.9868627	4	0	0	1	5	38.528683	0	0	17.742489	97.006516	29.080677	0	0.370754	32.897186	52.010635	0	47.661102	2.7567475	18.868406	0	21.073803	0	35.225109	5.0314398	0	83.069992	0	19.358494	6.6161942	68.551125	0	32.897186	93.410004	0.79489106	192.77579	236.75446	-1.21347	1.5145448	-102.90572	-550.79602	134.54002	-9.1477404	9.1477404	-0.52004999	20.717749	7.515326	-3.4004905	12.168796	0.008171591	-3.3632078	-0.046550091	1.0358094	0.75334114	0.036194935	15.569286	1.2661327	-103.10058	-548.73352	88.752701	-9.5928202	9.5928202	-0.75929999	0.42698014	1229.547	2.556052	2.0306711	-88.567604	-528.13348	102.4832	-9.1240301	9.1240301	-0.89061999	373.17258	273.36536	99.807243	337.44046	35.732113	366.58292	134.14093	173.55811	232.442	0.732544	0.267456	0.90424776	0.095752247	0.98234153	0.35946086	204.61719	1.0671997	0.078933254	2.1798172	1.8472103	0.61242098	176.34375
0	O=C1OC(O)c2cc(OC)ccc21	136.5	7	0.42857143	0.75	4	2.4878464	7.1042652	229	19	6	21	31.709341	1.5099686	8	3	0.13636364	6	22	1	3	0.13636364	15	0	6.9813595	5.309401	3.7912309	2.2767091	0	180.159	13	0	9	0	0	0	0	4	0	0	14	9.4222851	6.0080719	6.2195454	3.1329932	0	0.64772749	4.8073549	68	2.0423574	1.3467246	-1.3467246	0.22032686	0.26947653	27.206198	40.524761	0	11.154908	10.324173	14.708499	0	36.764713	0	0	0	0	16.070677	10.271297	0.69241387	0.37782729	0.15771255	0.30758613	0.62217271	0.1498736	115.65058	63.106686	26.341974	51.374645	103.91854	25.032671	1.348	-1.347	1.348	-1.347	0.22032641	0.26948774	0.69241387	0.37782729	0.15771255	0.30758613	0.62217271	0.1498736	115.65058	63.106686	26.341974	51.374645	103.91854	25.032671	0.22032641	0.26948774	9.5510206	3.6300001	1.6460905	7.2521281	2.6864948	1.1918589	1.4986773	24.382343	13.535656	4.4792223	2	0	0	1	7	13.566921	0	0	0	102.20949	28.17453	13.566921	0.95200002	36.385113	7.7454643	10.999887	0	30.233366	35.383869	0	52.929554	8.5265026	5.2434282	4.3480301	34.862103	36.385113	0	20.141081	0	52.929554	7.7454643	35.383869	55.759998	0.82157379	167.02522	219.28522	1.1619999	5.7482347	-110.30723	-533.35504	-131.60339	-9.78617	9.78617	-0.74997997	34.401127	16.328039	-1.9466747	18.187506	0.000900062	-5.174963	0.15823254	1.6389499	0.12830418	-1.9125004	20.13418	5.8235087	-110.68299	-531.59613	-140.39812	-9.6237402	9.6237402	-0.88427001	0.79678619	1242.884	2.62656	5.646348	-102.51202	-522.85736	-135.26863	-9.8174801	9.8174801	-0.78316998	351.04996	223.9752	127.07476	224.23969	126.81026	301.91858	171.16971	96.900436	130.74887	0.63801515	0.36198482	0.63876861	0.36123139	0.86004442	0.48759356	185.31149	1.1327415	0.04878509	2.4900866	1.4124928	0.54999411	159.04688
0	O=C(O)CCC(c1cccc(OC)c1)C(C)(C)C(=O)O	136.8	9	0.44444445	0.80000001	5	2.9643047	8.3868446	791	30	6	40	56.225563	1.4056391	20	12	0.30000001	6	40	2	12	0.30000001	32	0	11.920137	9.8009653	6.3783536	4.9105191	0	280.32001	20	0	15	0	0	0	0	5	0	0	20	15.336499	10.629392	9.2849293	5.8601732	0	0.4689956	5.321928	96	2.8112185	1.895456	-1.895456	0.14026101	0.18354613	80.618217	38.316223	0	0	20.648346	29.416998	0	35.419662	62.005161	0	0	0	27.133842	18.038837	0.69435543	0.45763397	0.14497134	0.30564457	0.54236603	0.16067323	216.35927	142.5975	45.17268	95.238022	168.99979	50.065342	1.898	-1.895	1.898	-1.895	0.14014752	0.18364117	0.69435543	0.45763397	0.14497134	0.30564457	0.54236603	0.16067323	216.35927	142.5975	45.17268	95.238022	168.99979	50.065342	0.14014752	0.18364117	18.049999	7.8520408	5.0578513	14.452118	6.2080026	3.9620066	4.485939	43.745861	25.69614	7.5131793	4	0	0	4	12	0	0	0	0	193.74338	40.379272	54.267685	2.7544	10.999887	15.490929	47.724434	50.770454	3.185575	35.383869	4.4107962	70.572739	37.736813	71.895454	7.4021602	47.724434	10.999887	50.770454	12.839799	0	108.30955	15.490929	102.0359	83.830002	0.74002892	311.59729	378.79602	2.3699999	2.2062402	-164.7438	-1119.8929	-211.54005	-9.3201103	9.3201103	-0.061170001	57.126251	12.757455	-2.3880184	36.683739	0.021298351	-7.2370906	0.88866204	6.448401	0.23225917	0.32669675	39.071754	2.3924828	-165.30379	-1099.2769	-179.24364	-9.2093096	9.2093096	-0.30831	0.34850928	2941.3833	3.2392821	2.0144343	-154.16298	-1100.5569	-212.38789	-9.4212198	9.4212198	-0.17692	489.68243	314.0632	175.61923	330.99008	158.69235	596.09192	332.79846	138.44395	263.29349	0.64136094	0.35863903	0.67592806	0.32407197	1.217303	0.67962098	305.44016	1.0082886	0.24408817	2.7034905	1.7896223	1.3356671	278.01562
0	O=C(OC1CCC2(C)C(=CCC3C4CCC(=CC)C4(C)CCC32)C1)C	137	13	0.46153846	0.85714287	7	3.3333342	8.9832516	1412	50	0	59	68.06028	1.1535641	34	6	0.096774191	0	62	3	7	0.11290322	59	0	16.437452	15.620955	10.406371	9.7624207	1	342.52298	25	0	23	0	0	0	0	2	0	0	28	17.819626	16.11252	11.881013	10.487165	0	0.43513325	5.8073549	144	1.5183693	1.4108993	-1.4108993	0.18378691	0.22097106	150.97464	17.701086	0	0	0	14.708499	0	88.358185	66.422241	0	0	0	13.566921	2.503756	0.91311091	0.48230961	0.045367233	0.086889066	0.51769042	0.041521829	323.45615	170.8511	16.070677	30.779177	183.38423	14.708499	1.41	-1.411	1.41	-1.411	0.18368794	0.22111978	0.91311091	0.48230961	0.045367233	0.086889066	0.51769042	0.041521829	323.45615	170.8511	16.070677	30.779177	183.38423	14.708499	0.18368794	0.22111978	18.367348	6.5578513	2.8359375	16.571701	5.8902154	2.5386651	3.9044354	64.754959	40.043037	10.13236	1	0	0	0	22	13.566921	0	0	0	295.21997	17.212255	0	5.8271999	0	7.7454643	41.330753	0	13.232388	6.37115	0	35.286369	150.94725	133.30406	10.1014	34.862103	0	13.232388	12.839799	0	186.23361	7.7454643	133.30406	26.299999	0.65841997	354.23532	520.21967	4.085	4.515821	-175.84795	-1538.8052	-99.12748	-9.3927898	9.3927898	1.00792	84.583733	27.181593	-2.5087647	47.127552	0.071154572	-4.278543	0.24386227	9.455368	0.053462166	0.50420409	49.636314	4.1047759	-176.35672	-1514.5894	-55.285679	-9.7363701	9.7363701	0.62101001	0.76105267	6135.5273	4.2323451	4.1969709	-166.44112	-1520.9504	-99.99292	-9.5240698	9.5240698	0.87844998	601.44183	455.92462	145.5172	540.33331	61.108494	642.8537	205.32477	310.40741	437.52893	0.75805271	0.24194726	0.89839667	0.10160334	1.0688543	0.3413876	390.5672	0.92789298	0.096854508	3.9315245	1.4719777	1.2235477	369.14062
0	N#Cc1cccc2c(N)cccc12	137	6	0.5	1	3	2.374434	7.1243439	224	20	10	21	28.184917	1.342139	8	2	0.090909094	11	22	0	2	0.090909094	10	1	6.9886656	5.9641018	4.0003157	3.4880338	0	168.19899	13	0	11	0	0	0	2	0	0	0	14	9.2591486	7.2591486	6.3256984	5.0412416	0	0.64772749	4.8073549	66	2.0784609	0.80459648	-0.80459648	0.15403678	0.37505332	11.116631	48.100361	17.238026	0	0	0	0	24.509808	49.019615	0	17.742489	0	0	6.6511192	0.96185803	0.56155598	0.038141955	0.038141955	0.43844405	0	167.72693	97.923035	6.6511192	6.6511192	76.455017	0	0.80500001	-0.80599999	0.80500001	-0.80599999	0.15403727	0.37468982	0.96185803	0.56155598	0.038141955	0.038141955	0.43844405	0	167.72693	97.923035	6.6511192	6.6511192	76.455017	0	0.15403727	0.37468982	9.5510206	4.0221605	1.7751479	5.9791379	2.4066091	1.0215223	1.1068805	26.894344	8.745656	5.2260752	1	0	0	1	10	17.742489	0	0	17.742489	121.77609	6.6995511	0	2.293684	32.897186	0	0	47.661102	3.185575	0	0	111.00504	0	2.7567475	5.3075399	0	31.059357	0	19.787321	7.9026761	138.75629	0	0	49.810001	0.69795412	174.37805	240.98862	2.112	4.5652399	-83.744263	-440.4917	72.783409	-8.3948097	8.3948097	-0.80486	48.483639	5.4736233	0.36375722	30.839464	0.0000251	-1.1619278	-0.1478859	4.7782855	0.02492889	7.5401273	30.475706	3.9631364	-83.781425	-438.64651	74.43306	-8.5939999	8.5939999	-0.92778999	0.40301734	1077.1049	2.5305638	4.4600549	-75.86277	-427.86215	75.88504	-8.5663795	8.5663795	-1.01815	358.82428	195.61136	163.21291	347.30432	11.519937	157.46715	131.54961	32.398449	25.917538	0.54514527	0.45485473	0.96789533	0.032104675	0.43884197	0.36661291	189.60464	0.96070826	0.0000000711	2.2077448	1.8331074	0.000588589	175.07812
0	O=C(O)CC=C(c1ccc(OC)cc1)C(C)(C)C(=O)O	137	10	0.5	1	5	3.0817642	8.3700285	815	30	6	38	54.149597	1.4249893	18	11	0.28947368	6	38	3	12	0.31578946	29	0	11.71303	9.5938578	6.0896783	4.6218438	0	278.30399	20	0	15	0	0	0	0	5	0	0	20	15.336499	10.629392	9.2849293	5.8601732	0	0.4689956	5.321928	96	2.7345774	1.9172702	-1.9172702	0.14064224	0.18146212	59.120747	51.282921	0	0	20.648346	29.416998	0	66.422241	36.764713	0	0	0	27.133842	18.038837	0.69161534	0.48039466	0.14627102	0.30838469	0.51960534	0.16211367	213.59062	148.35963	45.17268	95.238022	160.46901	50.065342	1.914	-1.919	1.914	-1.919	0.14106584	0.18134445	0.69161534	0.48039466	0.14627102	0.30838469	0.51960534	0.16211367	213.59062	148.35963	45.17268	95.238022	160.46901	50.065342	0.14106584	0.18134445	18.049999	7.8520408	5.0578513	13.832865	5.926527	3.7751129	4.0990424	42.412273	23.509726	7.4695745	4	0	0	4	12	0	0	0	0	193.74338	40.379272	54.267685	2.6640999	10.999887	15.490929	47.724434	50.770454	3.185575	35.383869	0	91.401497	18.868406	71.895454	7.4640598	47.724434	10.999887	50.770454	8.4290028	3.185575	107.08433	15.490929	102.0359	83.830002	0.74633479	308.82864	372.89432	3.158	3.784991	-163.49936	-1065.0826	-179.57375	-9.17031	9.17031	-0.034880001	58.132591	13.965878	-1.6732223	36.749233	0.031006524	-7.5747709	0.70830452	6.4247031	0.56603521	0.25346676	38.422455	3.776654	-164.04385	-1051.1804	-162.55464	-9.0679302	9.0679302	-0.20087001	0.7637794	3354.1853	3.471633	3.7547481	-152.78497	-1048.1016	-186.64003	-9.2793999	9.2793999	-0.11562	490.27411	309.55957	180.71452	327.45773	162.81638	592.49707	346.79117	128.84506	245.70587	0.63140106	0.36859897	0.66790748	0.33209252	1.2085016	0.70734137	304.18881	1.0227652	0.14904675	3.1377385	1.5713291	1.2113733	272.10938
0	O=Nc1ccc(N=O)c(C)c1	137	7	0.42857143	0.75	4	2.4506505	6.5951586	156	14	6	17	30.325609	1.7838594	6	3	0.17647059	6	17	2	3	0.17647059	9	0	5.9429746	4.2320509	3.0503957	2.2380338	0	150.13699	11	0	7	0	0	0	2	2	0	0	11	8.2675848	4.8533711	5.2743869	3.0436769	0	0.68403846	4.4594316	50	2.3905537	0.49414212	-0.49414212	0.22354604	0.28981465	12.796158	12.796158	13.399102	0	0	0	0	79.491455	0	33.931049	0	0	0	0	1	0.74417418	0	0	0.25582585	0	152.41393	113.4225	0	0	38.991417	0	0.49399999	-0.495	0.49399999	-0.495	0.22267206	0.2888889	1	0.74417418	0	0	0.25582585	0	152.41393	113.4225	0	0	38.991417	0	0.22267206	0.2888889	9.090909	4.1326532	2.2145329	5.7501445	2.4771054	1.2639081	1.294883	20.124758	8.4752417	4.0203218	4	0	0	0	5	55.701572	0	0	0	79.042473	13.399102	0	2.7908199	0	0	0	48.197739	3.185575	39.64912	0	52.929554	0	38.839512	4.2089	0	39.64912	48.197739	3.185575	5.513495	52.929554	0	33.326015	58.860001	0.81550193	152.41393	184.10379	2.277	1.0236591	-88.030235	-384.4642	33.840229	-10.08379	10.08379	-1.52582	29.45043	1.3115759	-0.21882699	23.142389	0.013155637	-1.5805304	0.14143912	2.5353999	0.070688039	2.3064702	23.361217	0.67582613	-88.242622	-383.51797	29.455509	-10.01147	10.01147	-1.49799	0.32433173	903.82404	2.453568	1.0205082	-79.323357	-371.38889	48.678848	-9.8711395	9.8711395	-1.4365799	318.19244	120.36217	197.83028	318.19244	0	59.458908	97.925987	77.468109	38.467075	0.37826845	0.62173152	1	0	0.18686461	0.30775711	162.4662	1.0719286	0.033511281	1.986353	1.5516703	0.3636235	140.0625
0	OC(c1ccccc1OC)(c1ccc(OC)cc1OC)c1ccc(OC)cc1OC	137	12	0.5	1	6	3.2156878	9.5885468	2139	56	18	56	77.451569	1.3830637	26	14	0.24137931	18	58	0	14	0.24137931	40	0	17.761957	15.273502	9.3388872	6.0534182	0	410.466	30	0	24	0	0	0	0	6	0	0	32	21.725405	17.189871	14.525284	8.4485083	0	0.37005648	6	154	1.9818921	2.4829235	-2.4829235	0.085162871	0.15096584	131.61391	148.92725	0	0	10.324173	0	0	61.274521	61.274521	0	0	0	0	20.286322	0.92942023	0.32934088	0.046774935	0.070579767	0.67065912	0.023804834	403.09018	142.83536	20.286322	30.610493	290.86533	10.324173	2.4820001	-2.4809999	2.4820001	-2.4809999	0.085012086	0.15114874	0.92942023	0.32934088	0.046774935	0.070579767	0.67065912	0.023804834	403.09018	142.83536	20.286322	30.610493	290.86533	10.324173	0.085012086	0.15114874	24.638672	11.227654	5.0101776	19.19873	8.6685896	3.8430822	5.5475302	64.388618	38.003384	11.512356	1	0	0	1	19	0	0	0	0	343.00272	54.811378	13.566921	4.3253002	80.384666	0	0	0	9.5567245	176.91934	0	176.43184	0	26.21714	11.43038	0	80.384666	0	35.773865	0	176.43184	0	176.91934	66.379997	0.72364265	433.70068	567.22192	4.9949999	3.1150358	-232.0217	-1988.8989	-138.13391	-8.6708403	8.6708403	0.51978999	138.15118	30.750328	0.14865614	84.878571	0.060281999	-5.328208	2.5304329	12.131691	1.0923055	7.7998776	84.729912	2.6963539	-232.71161	-1963.0145	-129.00861	-8.5758305	8.5758305	0.24604	0.86083233	5915.1294	3.7961516	2.7038317	-216.96768	-1962.0531	-134.69301	-8.7204704	8.7204704	0.35166001	668.21106	543.66064	124.55042	633.56531	34.645748	1349.3656	309.00961	419.1102	1040.3561	0.81360614	0.18639384	0.94815147	0.051848516	2.0193706	0.46244311	439.60397	1.0051203	0.32837301	3.0812762	2.4914804	1.7656895	408.375
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(OCCCC)cc1	137	19	0.47368422	0.89999998	10	3.9197133	10.263764	5054	85	6	53	98.079323	1.8505533	14	15	0.28301886	6	53	1	15	0.28301886	46	0	18.672613	10.930721	9.9380951	5.5284739	0	611.29199	39	0	19	0	17	0	1	2	0	0	39	31.096012	11.681798	17.18087	6.3787751	0	0.29181826	6.2854023	210	3.230478	4.3787994	-4.3787994	0.1051285	0.078718282	36.557255	49.002129	0	8.6190128	0	0	37.627407	57.720928	27.44899	0	202.44681	0	13.566921	2.6406472	0.87642044	0.69743639	0.037204888	0.12357955	0.30256358	0.08637467	381.79514	303.82428	16.207567	53.834976	131.8058	37.627407	4.3759999	-4.381	4.3759999	-4.381	0.10511883	0.078749143	0.87642044	0.69743639	0.037204888	0.12357955	0.30256358	0.08637467	381.79514	303.82428	16.207567	53.834976	131.8058	37.627407	0.10511883	0.078749143	37.025642	11.942608	6.3595042	31.3188	10.055344	5.3368211	8.0749044	54.948101	39.289898	9.4890575	1	0	0	1	33	13.566921	0	0	5.6825762	373.44257	30.611359	0	7.8133998	10.999887	43.797562	23.862217	20.926258	0	0	0	70.572739	37.736813	295.6481	9.6158705	23.862217	265.32181	20.528027	5.2434282	20.767498	108.30955	26.185041	33.326015	38.330002	1.1577615	435.6301	527.99475	10.3122	5.0773587	-508.28961	-3709.4741	-840.28217	-8.87152	8.87152	-1.1831	70.694359	19.496992	6.6756229	38.982025	0.002309084	3.7117774	0.99998683	3.5447114	1.2814744	7.6683335	32.306404	5.1916237	-504.2637	-3617.4377	-785.72913	-8.8941498	8.8941498	-1.82847	0.62974155	17791.832	5.3949323	4.9757872	-464.22705	-3578.761	-886.67981	-8.9694796	8.9694796	-1.65251	705.03979	252.72575	452.31406	666.88263	38.157188	1105.9279	1981.5879	199.58829	875.65997	0.35845602	0.64154398	0.9458794	0.054120619	1.5686035	2.8106043	450.02344	1.5905471	0.037207481	6.0727839	1.2215689	1.171394	384.32812
0	FC(F)(F)C(C(=O)NC(C)c1ccccc1)C(F)(F)F	137	9	0.44444445	0.80000001	5	3.0505443	8.3633442	811	29	6	31	56.997013	1.8386133	11	7	0.22580644	6	31	1	7	0.22580644	24	0	10.217487	7.0414519	5.5194273	3.6427345	0	299.21399	20	0	12	0	6	0	1	1	0	0	20	15.552042	7.8449349	9.0317106	4.6378636	0	0.4689956	5.321928	100	2.6867352	2.0020897	-2.0020897	0.20458131	0.17422256	12.796158	33.003662	0	8.6190128	12.949531	0	18.091003	20.956217	61.274521	0	71.451813	0	13.566921	0.13689101	0.82303697	0.66200984	0.054198314	0.17696303	0.33799016	0.12276472	208.10138	167.38637	13.703812	44.744347	85.459366	31.040535	2.003	-2.0050001	2.003	-2.0050001	0.20469296	0.17406484	0.82303697	0.66200984	0.054198314	0.17696303	0.33799016	0.12276472	208.10138	167.38637	13.703812	44.744347	85.459366	31.040535	0.20469296	0.17406484	18.049999	6.8400002	5.3789062	14.324557	5.357317	4.1725101	3.83706	33.698723	20.861277	6.0685267	1	0	0	1	17	13.566921	0	0	5.6825762	209.11037	12.949531	0	3.7000999	18.01075	20.777815	23.862217	0	7.5963712	0	0	88.215919	3.9819686	123.08669	5.8710699	23.862217	89.760681	37.940578	7.1675434	0	88.215919	5.2587838	33.326015	29.1	0.95974386	252.84573	311.76443	3.1375201	4.8778934	-222.35625	-1221.7087	-324.95731	-9.87008	9.87008	0.025690001	30.33202	4.1369791	-8.9693279	16.136532	0.03966504	-5.3114724	-0.20310275	2.2597654	1.1822298	7.9621806	25.10586	5.0613265	-221.00995	-1209.8303	-298.1326	-9.7453499	9.7453499	-0.25369	0.7346999	3182.2004	3.2611654	4.924942	-203.43195	-1175.0297	-333.1882	-9.9474001	9.9474001	-0.2678	461.271	183.61031	277.66068	436.28876	24.982237	367.77145	556.70966	94.050362	188.9382	0.39805302	0.60194695	0.94584042	0.054159567	0.79730022	1.2069037	268.10718	1.3407334	0.16257979	2.7575457	1.6285821	1.1118751	223.17188
0	O=C(Cc1ccccc1)C(N1CCCCC1)c1ccccc1	137	10	0.5	1	5	3.1332338	8.6523104	1044	31	12	45	56.652901	1.2589533	23	5	0.10638298	12	47	1	5	0.10638298	34	0	12.948956	12.093493	8.2006025	7.1058245	0	293.41	22	0	20	0	0	0	1	1	0	0	24	15.200459	13.62311	10.843337	9.1161566	0	0.46637034	5.5849624	110	1.6270418	1.3778991	-1.3778991	0.11539643	0.2141155	59.885944	50.065208	0	8.458519	0	0	0	48.204357	131.25035	0	0	0	13.566921	0	0.95643687	0.61978877	0.043563124	0.043563124	0.3802112	0	297.86438	193.02162	13.566921	13.566921	118.40967	0	1.382	-1.376	1.382	-1.376	0.11505065	0.21438953	0.95643687	0.53506815	0.043563124	0.043563124	0.46493182	0	297.86438	166.63698	13.566921	13.566921	144.79433	0	0.11505065	0.21438953	16.84375	8.7408953	4.75	12.809166	6.5537987	3.5250509	3.8158498	52.43824	28.08176	9.17764	2	0	0	0	19	13.566921	0	0	0	273.03458	8.458519	0	4.1208701	0	8.8119249	23.862217	36.879158	6.37115	18.868406	0	176.43184	60.587185	0	8.9870996	23.862217	3.1243138	0	10.353119	0	251.90547	42.566769	0	20.309999	0.6601451	311.4313	444.46289	4.4809999	2.920042	-147.61647	-1120.1028	10.8516	-8.9779596	8.9779596	0.15290999	51.774502	7.1438465	3.151921	48.340641	0.025549214	-1.2209994	1.2147757	5.5954919	0.9869805	-10.545804	45.188721	2.6815193	-147.91885	-1109.3499	19.544701	-9.2473202	9.2473202	-0.06092	0.63025808	3969.3977	3.6781113	3.0595293	-137.88524	-1099.0818	4.1073899	-9.0337496	9.0337496	-0.049309999	570.65717	369.89828	194.53725	551.04889	19.608303	511.19943	267.68326	175.36104	243.51617	0.648197	0.34090036	0.96563911	0.034360915	0.89580828	0.4690789	347.85181	0.91874552	0.18805717	3.150394	2.1423578	1.3661859	319.35938
0	O=C(Cc1ccccc1)C(=NNc1ccccc1)Cc1ccccc1	137	12	0.5	1	6	3.3931465	9.0146875	1618	32	18	45	60.587334	1.3463851	20	7	0.14893617	18	47	2	8	0.17021276	27	0	13.92993	12.574468	8.2976017	7.3962646	0	328.41498	25	0	22	0	0	0	2	1	0	0	27	17.321779	14.907567	12.309663	10.415816	0	0.42433795	5.7548876	122	1.4995227	1.6187465	-1.6187465	0.1130128	0.17938805	41.163723	63.980789	6.6995511	17.077532	0	0	0	28.926888	159.31375	0	13.296394	0	13.566921	0	0.9605642	0.62525576	0.039435793	0.039435793	0.37474424	0	330.45862	215.10396	13.566921	13.566921	128.9216	0	1.62	-1.6160001	1.62	-1.6160001	0.11296296	0.17945544	0.9605642	0.62525576	0.039435793	0.039435793	0.37474424	0	330.45862	215.10396	13.566921	13.566921	128.9216	0	0.11296296	0.17945544	19.753086	10.982699	6.9101725	13.421304	7.330986	4.5513105	3.9356556	55.057861	23.48214	10.28597	2	0	0	1	19	22.987961	0	0	9.4210396	273.1615	21.857622	0	4.5089402	0	26.332586	23.862217	0	6.37115	54.399818	0	264.64777	0	2.7567475	10.27987	23.862217	16.663008	0	6.37115	20.644976	302.38458	8.4443588	0	41.459999	0.68045509	344.02554	482.6402	5.25	1.7757032	-165.81862	-1224.8804	80.96524	-8.3979101	8.3979101	-0.088909999	76.815315	7.9882464	1.6039661	55.659016	0.23768334	-1.5991355	0.59387743	4.7711692	2.8396289	7.5653195	54.05505	2.6991763	-166.05812	-1213.8995	76.94529	-8.6830502	8.6830502	-0.075120002	0.47318229	5794.4482	4.200438	1.7950131	-153.08446	-1203.207	80.057129	-8.2867098	8.2867098	-0.33480999	631.45325	361.31827	270.13498	612.75354	18.699726	585.33557	436.53812	91.183304	148.79749	0.57220113	0.42779884	0.97038621	0.029613793	0.92696589	0.69132292	380.47928	0.95870095	0.083356299	3.5816424	2.6794806	1.0340736	342.5625
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(O)c(OC)c1)c1ccccc1OC	137	12	0.5	1	6	3.4065337	8.98703	1515	41	17	41	73.417877	1.7906799	16	7	0.15909091	17	44	0	7	0.15909091	27	0	14.448898	10.118802	8.4785995	4.1040592	0	356.40601	25	0	17	0	0	0	4	3	0	1	28	17.38854	11.568549	12.20704	5.7828231	0	0.43513325	5.8073549	136	1.3971449	2.1169763	-2.1169763	0.10270387	0.16876367	49.995316	70.382462	30.658073	11.190562	23.490797	0	0	51.228157	56.52533	18.842079	0	3.8753545	0	12.775052	0.8779766	0.43544683	0.050614804	0.1220234	0.5645532	0.071408592	288.82199	143.24597	16.650408	40.141205	185.71721	23.490797	2.1170001	-2.118	2.1170001	-2.118	0.10250355	0.16855524	0.8779766	0.43544683	0.050614804	0.1220234	0.5645532	0.071408592	288.82199	143.24597	16.650408	40.141205	185.71721	23.490797	0.10250355	0.16855524	18.367348	7.9349999	3.575254	14.525844	6.2099404	2.7760532	3.6081848	50.294689	26.243313	9.5801506	3	0	0	2	13	18.842079	0	0	9.4210396	214.82964	54.740257	13.566921	2.8834	47.385002	52.990814	0	0	3.185575	71.460815	0	129.01579	2.3471277	47.949825	9.4739504	0	82.487587	0.69307917	21.262987	23.401724	123.50229	0	102.98727	81.43	0.80653971	328.9632	441.89517	3.247	5.0913301	-189.72313	-1354.146	71.399033	-8.5627203	8.5627203	-0.67172003	85.773598	16.80323	5.7069201	46.968719	0.062647387	-6.1787691	-0.36382177	6.0694971	1.6205965	16.233328	41.261799	5.0533404	-191.72011	-1351.7805	1.49835	-8.8740797	8.8740797	-0.57038999	0.55531472	5629.1602	3.9741962	5.90592	-172.26413	-1321.9705	42.789532	-8.9805603	8.9805603	-0.91737002	580.95734	355.22485	225.73247	503.7991	77.158218	752.01105	478.10138	129.49239	273.90964	0.61144739	0.38855258	0.8671878	0.1328122	1.2944342	0.82295436	358.24701	1.110137	0.12752855	3.7987077	1.693804	1.3565618	321.04688
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(N(C)C)cc1)c1ccc(OCC)cc1	137	16	0.5	1	8	3.6713693	9.0651989	1855	40	17	47	76.506744	1.6278031	21	8	0.16	17	50	0	8	0.16	33	0	15.825107	11.903259	9.4255381	4.8885164	0	367.47699	26	0	19	0	0	0	5	1	0	1	29	18.095648	13.405413	12.652199	6.6397595	0	0.42228913	5.8579812	140	1.2817982	1.801973	-1.801973	0.11557364	0.19143674	47.296566	70.329056	13.741035	11.190562	13.166624	0	0	140.96301	44.270424	18.842079	0	3.8753545	0	2.503756	0.94662237	0.57473242	0.017420769	0.053377617	0.42526761	0.035956848	346.63275	210.45464	6.3791108	19.545734	155.72385	13.166624	1.7970001	-1.802	1.7970001	-1.802	0.11574847	0.19145393	0.94662237	0.57473242	0.017420769	0.053377617	0.42526761	0.035956848	346.63275	210.45464	6.3791108	19.545734	155.72385	13.166624	0.11574847	0.19145393	19.322235	8.56633	4.2244897	15.428821	6.7746944	3.3179984	4.0202131	56.644653	31.773348	10.448155	2	0	0	1	16	18.842079	0	0	9.4210396	278.58713	42.019012	0	3.6252999	14.124202	52.990814	0	20.926258	3.185575	66.487457	0	146.65897	2.3471277	73.545731	10.54667	0	46.102474	3.8173931	10.776131	26.158472	141.14548	20.926258	131.33994	55.209999	0.75076079	366.17847	489.47281	3.822	9.4390593	-185.00987	-1363.8505	149.00212	-8.2501001	8.2501001	-0.42028001	82.565414	23.537514	1.2038867	47.852711	0.013179837	-2.0017774	-0.072679989	6.3446264	0.26275739	4.8900638	46.648827	8.276412	-186.92043	-1361.4558	91.37355	-8.6292801	8.6292801	-0.44786999	0.75486153	8191.4814	4.7213492	9.4237928	-167.472	-1329.6367	114.66832	-8.3266897	8.3266897	-0.70725	648.8974	382.52539	266.37204	630.89856	17.99884	687.39813	480.00241	116.15336	207.39572	0.58950055	0.41049945	0.97226244	0.027737573	1.0593325	0.73971999	391.96564	1.0419337	0.045593556	4.7980514	2.2106774	1.024511	352.6875
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1occc1)c1ccc(OC)cc1	137	13	0.46153846	0.85714287	7	3.3815203	8.9910069	1469	42	11	37	62.733582	1.6955022	12	5	0.125	11	40	4	5	0.125	25	0	13.04007	9.6961527	7.4533424	4.4760675	0	340.29099	25	0	17	0	0	0	2	6	0	0	28	17.551678	11.1459	12.113392	6.0412416	0	0.43513325	5.8073549	138	1.4532506	2.4120002	-2.4120002	0.11071176	0.19055717	29.263042	76.316818	10.964937	13.363448	21.408051	12.949531	0	73.529427	0	10.885262	0	5.9023595	40.700764	5.0075121	0.7137171	0.45297813	0.17186865	0.2862829	0.54702187	0.11441424	214.32292	136.02531	51.610634	85.968216	164.26582	34.357582	2.4130001	-2.4119999	2.4130001	-2.4119999	0.11065064	0.19071311	0.7137171	0.45297813	0.17186865	0.2862829	0.54702187	0.11441424	214.32292	136.02531	51.610634	85.968216	164.26582	34.357582	0.11065064	0.19071311	18.367348	7.5526471	3.2266667	12.958489	5.2444253	2.2138698	2.7183931	44.933517	23.720484	8.5473204	4	0	0	0	10	51.586025	0	0	0	163.23492	75.583595	0	1.4153	14.124202	18.961926	65.411842	0	33.721832	64.291077	0	125.76553	0	8.0001755	8.4323502	92.312759	30.39975	7.53511	17.160898	2.7567475	125.76553	18.961926	35.383869	98.410004	0.83847612	300.29114	405.84457	0.73900002	3.9780662	-202.60567	-1362.8837	-41.193748	-8.7894297	8.7894297	-0.93281001	311.62576	176.7057	-4.8153305	70.499855	0.60024464	-1.9011678	-2.7066171	59.06353	0.66082191	9.0906944	74.989655	2.7403803	-203.17726	-1371.6428	-75.562241	-9.0596104	9.0596104	-0.81579	0.47480142	5093.124	3.8687165	1.4989773	-185.59331	-1285.3662	-56.270802	-8.64042	8.64042	-0.80554998	549.5625	312.04019	237.52229	416.40375	133.15874	752.953	572.90375	74.517899	180.04922	0.56779748	0.43220252	0.75770044	0.24229954	1.3700954	1.0424725	323.52502	1.1523081	0.053190954	3.9072545	1.7829376	0.90113652	295.3125
0	Clc1ccc(N2C(=O)C3ON=C(C(=O)c4ccccc4)C3C2=O)cc1	137	13	0.46153846	0.85714287	7	3.3539224	8.9966288	1453	43	12	36	63.004902	1.7501361	11	3	0.07692308	12	39	4	3	0.07692308	23	0	13.512167	9.850853	7.9234324	5.4314094	0	354.74899	25	0	18	1	0	0	2	4	0	0	28	17.551678	11.560114	12.075387	7.4494896	0	0.43513325	5.8073549	138	1.4652276	1.9667931	-1.9667931	0.13577269	0.14504312	10.993672	49.353413	6.6995511	4.9049287	21.408051	12.949531	0	49.019615	90.856468	10.885262	0	5.9023595	40.700764	0	0.73339564	0.64992303	0.15346451	0.26660433	0.350077	0.11313983	222.71291	197.36447	46.603123	80.960701	106.30914	34.357582	1.967	-1.965	1.967	-1.965	0.1357397	0.14503817	0.73339564	0.64992303	0.15346451	0.26660433	0.350077	0.11313983	222.71291	197.36447	46.603123	80.960701	106.30914	34.357582	0.1357397	0.14503817	18.367348	7.5526471	3.3369722	13.626541	5.5281205	2.4178212	3.0131664	46.602722	19.215277	9.1236439	4	0	0	0	14	51.586025	0	0	0	189.25374	53.659042	0	2.4934001	3.1243138	18.961926	65.411842	0	31.458588	19.399862	0	162.28926	0	41.905392	9.0855503	82.805412	19.399862	7.53511	9.6542244	6.2573543	158.78867	18.961926	39.148643	76.040001	0.84664577	303.67361	419.00522	2.6600001	1.3935043	-196.03595	-1374.1975	8.6947298	-9.31987	9.31987	-0.88704002	317.21957	173.65109	-4.295404	78.251854	0.41549912	-2.45925	-2.8571873	58.864048	0.530801	9.7164049	82.382828	1.6403774	-195.61472	-1345.8899	-38.332611	-9.8339396	9.8339396	-0.66162997	0.41250232	4417.334	3.528739	4.3851004	-178.37057	-1275.9803	0.70379001	-9.0780497	9.0780497	-0.93656999	520.62274	221.27415	299.34857	399.711	120.91172	435.24625	588.21997	78.074432	152.97371	0.42501822	0.57498175	0.76775557	0.2322444	0.83601087	1.1298392	328.22888	1.1662781	0.32167149	2.3767788	2.1505287	1.348016	304.17188
0	O=C(O)C=Cc1c[nH0]ccc1C	137.2	7	0.42857143	0.75	4	2.6518269	6.8353572	213	13	6	21	33.180016	1.5800008	9	4	0.19047619	6	21	2	5	0.23809524	13	0	6.6894269	5.3867512	3.515496	2.5713673	0	163.17599	12	0	9	0	0	0	1	2	0	0	12	8.9746914	6.2675848	5.6983771	3.5436769	0	0.65002245	4.5849624	54	2.2311158	1.0213517	-1.0213517	0.2780886	0.32107359	58.542892	21.326929	0	0	10.324173	14.708499	0	47.674564	0	0	0	0	19.249496	7.7675405	0.71018142	0.4158912	0.15043388	0.28981858	0.58410883	0.13938472	127.54439	74.691605	27.017036	52.049709	104.9025	25.032671	1.024	-1.021	1.024	-1.021	0.27734375	0.32125369	0.71018142	0.4158912	0.15043388	0.28981858	0.58410883	0.13938472	127.54439	74.691605	27.017036	52.049709	104.9025	25.032671	0.27734375	0.32125369	10.083333	4.8888888	3.515625	6.8251495	3.1769259	2.2117169	1.8069162	24.545137	12.116863	4.6581788	3	0	0	2	8	5.6825762	0	0	0	121.85002	14.708499	27.133842	1.48782	0	24.530994	23.862217	25.385227	6.37115	0	0	69.71508	17.643185	33.326015	4.5643802	23.862217	16.78553	25.385227	6.37115	0	69.71508	25.388649	33.326015	50.189999	0.73731726	179.5941	221.31042	1.29	5.6496058	-92.084557	-436.34265	-44.183609	-10.02403	10.02403	-0.87199998	33.866684	3.8990426	-1.249905	21.014755	0.051307946	-5.2022386	0.38676426	1.6477505	0.24058059	6.867063	22.26466	5.2486424	-92.328636	-432.77808	-48.343369	-9.9324999	9.9324999	-0.65851003	0.7159279	1288.5669	2.8101232	5.383379	-84.74601	-425.76645	-50.137428	-10.126	10.126	-0.93867999	356.01514	224.33781	131.67734	236.53358	119.48158	229.72192	134.44257	92.660477	95.279358	0.6301356	0.3698644	0.66439188	0.33560812	0.64525884	0.37763157	189.90567	1.017862	0.039128557	2.382515	1.5285916	0.47128385	160.3125
0	O=C(OCC)C1=CN=NC1C	137.2	6	0.5	1	3	2.436631	6.5972228	158	12	0	20	34.257751	1.7128876	9	5	0.25	0	20	3	5	0.25	17	0	6.4953809	4.7844572	3.374511	1.9957819	1	153.161	11	0	7	0	0	0	2	2	0	0	11	8.2675848	5.1462646	5.2532187	2.3593719	0	0.68403846	4.4594316	50	2.3532186	0.96020681	-0.96020681	0.29282254	0.32749259	25.592316	51.192917	0	2.2085397	0	14.708499	0	37.495354	0	0	18.842079	0	13.566921	2.503756	0.8147065	0.43590358	0.096746974	0.18529351	0.56409639	0.088546537	135.33121	72.408112	16.070677	30.779177	93.702271	14.708499	0.977	-0.977	0.977	-0.977	0.3009212	0.31934494	0.8147065	0.43590358	0.096746974	0.18529351	0.56409639	0.088546537	135.33121	72.408112	16.070677	30.779177	93.702271	14.708499	0.3009212	0.31934494	9.090909	4.1326532	2.2145329	6.6297121	2.9070535	1.507857	1.7520844	22.125137	14.032863	4.0453587	3	0	0	0	5	32.409	0	0	0	103.38342	23.911806	0	0.58429003	0	10.502212	52.076462	25.337055	0	33.326015	0	0	0	66.652031	4.1476998	34.862103	33.326015	4.4107962	0	0	0	31.428471	83.866386	51.02	0.7735976	166.11038	197.98537	1.152	3.4801004	-89.858673	-420.00198	6.2184	-10.92057	9.9916201	-6.2883501	65.30706	36.739902	-1.7390628	4.7420435	0.013051516	-1.1915208	-8.6058798	31.752844	42.567329	0.66510272	6.4811063	3.0205431	-90.183464	-416.67111	-22.666889	-10.8984	10.20363	-6.4250002	0.56593323	913.75415	2.4425337	3.6297123	-81.424103	-407.38028	-7.7431302	-10.61162	9.9757404	-6.34514	343.60641	223.8334	119.77301	310.52313	33.083263	214.65623	114.98209	104.06039	99.674141	0.65142381	0.34857619	0.90371758	0.096282445	0.62471545	0.33463314	180.21054	1.0462487	0.086392254	2.355691	1.4132526	0.69239783	146.39062
0	O=C(O)C1Cc2cc(OC)c(C)cc21	137.5	8	0.5	1	4	2.7103465	7.3023658	298	20	6	26	36.383247	1.3993556	12	5	0.18518518	6	27	1	5	0.18518518	20	0	8.2028675	6.9391575	4.5339561	3.4938524	0	192.21399	14	0	11	0	0	0	0	3	0	0	15	10.292529	7.585422	6.630229	4.3601732	0	0.61744827	4.9068904	74	1.9572526	1.1627024	-1.1627024	0.22997224	0.29899466	50.589973	29.78545	0	0	10.324173	14.708499	0	46.329514	12.254904	0	0	0	13.566921	10.271297	0.73981422	0.43881336	0.12691329	0.26018581	0.56118661	0.1332725	138.95984	82.422638	23.838217	48.870888	105.4081	25.032671	1.1619999	-1.1619999	1.1619999	-1.1619999	0.22977625	0.29948366	0.73981422	0.43881336	0.12691329	0.26018581	0.56118661	0.1332725	138.95984	82.422638	23.838217	48.870888	105.4081	25.032671	0.22977625	0.29948366	10.515555	3.8677685	1.76	8.1589165	2.9368122	1.3143603	1.7115147	29.767515	15.992484	5.2431879	2	0	0	2	9	0	0	0	0	121.32652	25.670774	27.133842	1.72789	10.999887	7.7454643	23.862217	25.385227	9.5567245	54.252274	4.4107962	35.286369	0	38.569443	5.18118	23.862217	10.999887	25.385227	19.210949	0	54.154774	7.7454643	68.709885	46.529999	0.74651378	187.83073	257.48218	1.76	4.3966718	-109.86221	-587.60822	-71.152733	-8.9442902	8.9442902	0.073469996	40.662201	13.01687	-0.836532	23.020056	0.004378389	-6.0145235	-0.17352745	2.901015	0.23448001	1.8934076	23.856588	4.3300261	-110.23855	-583.62317	-87.771027	-9.0103502	9.0103502	-0.21306001	0.68108737	1576.5002	2.863878	4.2137213	-102.7031	-576.27899	-82.698303	-9.0520897	9.0520897	0.00701	399.59839	266.20206	133.39635	302.89435	96.704041	309.32678	155.00656	132.80569	154.32022	0.66617393	0.33382604	0.75799692	0.24200308	0.77409416	0.38790587	218.44948	1.0261675	0.067970514	2.6079404	1.7069838	0.6799202	187.3125
0	O=C1CCC2(C)C=3CCC4C(=O)CCC4C=3CCC2C1	137.5	10	0.5	1	5	2.9243281	8.3633232	713	39	0	44	53.117241	1.2072101	24	1	0.021276595	0	47	3	1	0.021276595	44	0	12.412508	11.596012	8.3619204	7.9536724	0	272.388	20	0	18	0	0	0	0	2	0	0	23	13.905413	11.905413	9.5931721	8.4384718	0	0.51481563	5.523562	118	1.5952792	1.0436946	-1.0436946	0.13127087	0.28494954	128.47321	0	16.917038	0	0	0	0	52.207878	23.164757	0	0	0	27.133842	0	0.89054376	0.41350478	0.10945623	0.10945623	0.58649522	0	220.76288	102.50648	27.133842	27.133842	145.39024	0	1.044	-1.043	1.044	-1.043	0.13122605	0.2847555	0.89054376	0.41350478	0.10945623	0.10945623	0.58649522	0	220.76288	102.50648	27.133842	27.133842	145.39024	0	0.13122605	0.2847555	13.648394	4.75	1.9608401	11.905862	4.1120076	1.6880038	2.4478498	49.287033	28.152967	7.8513336	2	0	0	0	16	27.133842	0	0	0	182.7276	16.917038	0	3.8413999	0	11.375222	47.724434	0	13.232388	6.37115	0	0	169.81564	33.326015	7.717	47.724434	0	13.232388	6.37115	0	169.81564	11.375222	33.326015	34.139999	0.6904763	247.89673	394.49289	1.288	2.9868875	-142.12491	-1080.6755	-99.460129	-9.4261799	9.4261799	0.77206999	45.459339	10.895765	-1.8260108	30.931055	0.25665289	-6.4040384	0.057141259	6.2251921	0.13971463	-2.906466	32.757065	2.4448297	-142.51982	-1065.4314	-76.536369	-9.8390503	9.8390503	0.31672999	0.60660791	3051.5361	3.3470736	2.9088986	-134.06573	-1065.2186	-98.671631	-9.6148796	9.6148796	0.64586997	475.823	365.13837	110.68462	406.88824	68.934738	381.20444	115.44406	254.45374	265.76038	0.7673828	0.23261723	0.85512525	0.14487475	0.80114764	0.24261977	296.07669	0.97091794	0.15339231	2.8323309	1.5838346	1.1092918	280.54688
0	O=C1CCC2C3CCC4CC(OC(=O)C)CCC4(C)C3CCC12C	137.5	12	0.5	1	6	3.2618818	8.8672867	1250	48	0	56	68.218323	1.2181844	32	5	0.084745765	0	59	2	5	0.084745765	57	0	15.475457	14.250712	10.049165	9.2010899	1	332.48398	24	0	21	0	0	0	0	3	0	0	27	17.11252	14.405413	11.343008	9.3718109	0	0.44886449	5.7548876	140	1.524035	1.4593776	-1.4593776	0.17767565	0.21384111	159.67596	9.1703148	8.458519	0	0	14.708499	0	69.610504	37.495354	0	0	0	27.133842	2.503756	0.86510968	0.41594115	0.090150535	0.1348903	0.58405888	0.044739764	284.41064	136.74345	29.637598	44.346096	192.01329	14.708499	1.4579999	-1.4579999	1.4579999	-1.4579999	0.1776406	0.21399178	0.86510968	0.41594115	0.090150535	0.1348903	0.58405888	0.044739764	284.41064	136.74345	29.637598	44.346096	192.01329	14.708499	0.1776406	0.21399178	17.415638	6.0205517	2.6441207	16.105877	5.548028	2.4303808	3.7231607	60.703377	38.814625	9.4027958	2	0	0	0	19	27.133842	0	0	0	247.79448	25.670774	0	4.5299001	0	13.433075	65.19297	0	17.643185	0	0	0	169.81564	99.978043	9.2287998	58.724319	0	17.643185	6.4686494	0	169.81564	13.433075	99.978043	43.369999	0.68646318	328.75674	484.34351	4.2119999	2.8921506	-177.47591	-1511.7644	-159.61945	-9.1456404	9.1456404	0.89625001	343.12427	186.42517	-3.2846653	88.5009	0.21589009	-0.3061685	3.0796258	42.668789	0.51132166	23.298401	91.572662	2.5121508	-178.05357	-1471.0382	-120.83324	-9.65804	9.65804	0.34582999	0.56739354	4779.3462	3.7913935	2.4558251	-167.58647	-1502.3303	-156.35982	-9.28862	9.28862	0.75761998	558.55688	438.18463	120.37227	492.63828	65.918625	638.87317	175.50276	317.81238	463.37042	0.78449416	0.21550584	0.88198406	0.11801595	1.1437925	0.31420749	358.28958	0.97417825	0.15903689	3.3151734	1.6351485	1.3220723	341.29688
0	O=C(OCC)C(C)(C)C1=CCC2(C)C(CCC3C4CCC(OCc5ccccc5)C4(C)CCC32)C1	137.5	19	0.47368422	0.89999998	10	3.8833683	9.9359484	3910	69	6	81	94.68911	1.1690013	46	12	0.14117648	6	85	2	12	0.14117648	77	0	22.646666	21.421921	14.221086	12.999784	1	478.71698	35	0	32	0	0	0	0	3	0	0	39	24.846724	22.43251	16.69751	14.303662	0	0.34185782	6.2854023	198	1.2369064	2.1352496	-2.1352496	0.12733069	0.17395328	149.28851	81.726761	0	0	0	14.708499	0	128.06207	113.23331	0	0	0	13.566921	5.0075121	0.9341706	0.51398957	0.03673787	0.065829419	0.48601043	0.029091546	472.31067	259.86984	18.574432	33.282932	245.72377	14.708499	2.135	-2.1329999	2.135	-2.1329999	0.12740047	0.17393343	0.9341706	0.51398957	0.03673787	0.065829419	0.48601043	0.029091546	472.31067	259.86984	18.574432	33.282932	245.72377	14.708499	0.12740047	0.17393343	26.60092	10.285	4.7074094	23.605721	9.0935926	4.1511035	6.1331658	89.398476	55.077522	14.199357	2	0	0	0	31	16.070677	0	0	0	434.18787	17.212255	0	8.0065002	0	7.7454643	52.330643	20.926258	20.82876	3.185575	0	105.85911	150.94725	187.55634	14.0831	45.861992	0	17.643185	12.839799	0	277.7326	28.671722	166.63008	35.529999	0.66025907	505.5936	725.04413	8.1929998	0.70449483	-246.873	-2431.252	-126.38488	-8.9919004	8.9919004	0.41804999	453.87506	225.80464	0.58443642	133.62656	0.22150464	-2.7673402	0.20376241	80.285744	0.29503378	14.468686	132.89496	0.67679685	-247.60109	-2384.4624	-85.52684	-9.3593903	9.3593903	0.22642	0.2199219	16942.73	5.9491138	0.69630527	-233.42157	-2401.2834	-121.70047	-9.1364002	9.1364002	0.28485999	817.80872	597.94342	219.86526	797.13055	20.678175	1276.6093	468.9726	378.07819	807.63666	0.73115319	0.26884681	0.97471517	0.025284855	1.561012	0.57345027	541.01208	0.92707235	0.051807463	5.6851172	1.574419	1.294004	516.375
0	Clc1ccc(cc1)C=C(C#N)C(=O)OCC	137.5	10	0.5	1	5	3.0359838	7.6861501	481	20	6	26	43.972603	1.6912539	10	6	0.23076923	6	26	2	7	0.26923078	17	1	9.4914618	7.0938582	5.0933013	3.6058242	0	235.67	16	0	12	1	0	0	1	2	0	0	16	11.966255	8.2591486	7.6682339	4.8981781	0	0.54356444	5	72	2.3371744	1.1317457	-1.1317457	0.26876581	0.27496222	17.315905	44.808994	22.508045	0	0	0	14.708499	57.720928	54.091755	0	17.742489	0	13.566921	2.503756	0.87435395	0.59447056	0.065603361	0.12564607	0.40552941	0.060042705	214.18813	145.62585	16.070677	30.779177	99.341446	14.708499	1.13	-1.132	1.13	-1.132	0.26902655	0.27473497	0.87435395	0.59447056	0.065603361	0.12564607	0.40552941	0.060042705	214.18813	145.62585	16.070677	30.779177	99.341446	14.708499	0.26902655	0.27473497	14.0625	7.3499999	4.8166351	10.630298	5.4429507	3.5120022	3.6162617	32.671928	14.88607	6.4340405	2	0	0	0	12	31.30941	0	0	0	189.32768	17.212255	0	2.8363841	0	7.7454643	34.862103	68.587364	3.185575	3.185575	0	74.073341	17.643185	72.474655	6.2014999	34.862103	31.059357	0	22.972897	3.5006065	70.572739	46.314907	72.474655	50.09	0.78993666	244.9673	298.34036	2.8299999	4.6709447	-125.51167	-655.49243	-22.498751	-9.7930202	9.7930202	-1.0568399	33.888931	4.1189423	-1.175637	24.972361	0.006809933	-1.5035862	0.47736648	1.7772919	0.166106	2.5361588	26.147999	4.735312	-124.90143	-650.12244	-22.39773	-9.9271297	9.9271297	-1.1017801	0.66083592	3161.1904	3.6624625	4.9113278	-114.50027	-640.22296	-14.2969	-9.6052999	9.6052999	-1.1342	466.48312	231.94005	234.54309	425.9296	40.553535	262.09225	265.50278	2.6030467	3.4105289	0.49720994	0.50279009	0.91306537	0.086934619	0.56184721	0.56915838	257.10947	1.068117	0.061247669	3.3674653	1.3969681	0.83338928	220.64062
0	O=C(O)C1CCC(OC1(C)C)(C)C(O)(Cc1ccccc1)Cc1ccccc1	137.5	11	0.45454547	0.83333331	6	3.2791629	9.3663158	1889	48	12	58	74.517082	1.2847773	30	11	0.18333334	12	60	1	11	0.18333334	47	0	16.890203	15.17928	9.8843184	8.8247328	0	382.5	28	0	24	0	0	0	0	4	0	0	30	20.416002	16.708897	13.152214	10.790406	0	0.38983503	5.9068904	150	1.8153336	2.1974206	-2.1974206	0.12080283	0.17524251	94.179573	42.653858	0	0	20.648346	14.708499	0	78.062737	122.54904	0	0	0	13.566921	18.038837	0.83441812	0.57421625	0.078153186	0.16558187	0.42578375	0.087428689	337.44522	232.21753	31.605757	66.962601	172.19028	35.356846	2.197	-2.198	2.197	-2.198	0.12061903	0.17515923	0.83441812	0.57421625	0.078153186	0.16558187	0.42578375	0.087428689	337.44522	232.21753	31.605757	66.962601	172.19028	35.356846	0.12061903	0.17515923	22.68	9.0133333	5.2016006	18.356659	7.2346044	4.150383	4.74297	65.45179	35.670212	11.03994	4	0	0	3	23	2.503756	0	0	0	316.16989	14.708499	40.700764	4.2513399	25.385227	7.7454643	34.862103	25.385227	10.781946	37.736813	0	176.43184	37.736813	99.978043	10.91706	34.862103	25.385227	29.796022	6.37115	0	251.90547	7.7454643	99.978043	66.760002	0.69295675	404.40781	551.98254	4.8319998	2.9237142	-206.76361	-1804.5938	-144.46503	-9.2747402	9.2747402	0.35328999	101.74184	18.407202	-3.136296	55.394669	0.065094337	1.5716188	1.1297517	11.132356	0.76479352	15.612765	58.530964	3.3483458	-207.30501	-1775.3285	-90.920242	-9.2774401	9.2774401	0.11297	0.5382387	5985.0098	3.9556396	2.7375708	-194.31949	-1777.2238	-140.18863	-9.4141397	9.4141397	0.22017001	627.0274	377.95184	249.07553	537.72992	89.297485	830.36023	547.46802	128.87631	282.89218	0.60276771	0.39723229	0.85758597	0.14241402	1.3242806	0.87311661	422.50067	0.97595978	0.23889942	2.9522777	2.425463	1.4429947	391.92188
0	O=[N+]([O-])c1cccc([N+](=O)[O-])c1COC(=O)Nc1ccccc1	137.5	11	0.45454547	0.83333331	6	3.3500669	8.7531948	1276	33	12	34	61.352356	1.8044811	11	7	0.2	12	35	3	7	0.2	20	0	11.669826	7.8259091	6.3826876	4.0082541	0	317.25699	23	0	14	0	0	0	3	6	0	0	24	16.819626	9.2507124	10.986071	5.7079082	0	0.43892586	5.5849624	112	1.8604456	2.1728811	-2.1728811	0.16814439	0.13900074	31.209358	65.661224	2.2085397	8.6190128	0	13.399102	19.199511	36.764713	36.764713	0	0	13.566921	70.365852	0.13689101	0.6083588	0.52904093	0.2822116	0.3916412	0.47095907	0.10942957	181.22755	157.59909	84.069664	116.66827	140.29675	32.598614	2.175	-2.1719999	2.175	-2.1719999	0.16781609	0.13904236	0.6083588	0.52904093	0.2822116	0.3916412	0.47095907	0.10942957	181.22755	157.59909	84.069664	116.66827	140.29675	32.598614	0.16781609	0.13904236	19.326389	9.4746094	5.7856674	13.451441	6.4759917	3.9003367	3.7874529	40.086723	18.071278	7.8041844	1	0	0	1	12	13.566921	0	0	5.6825762	158.79105	109.66402	0	3.5181	0	39.498619	10.999887	101.87002	3.185575	0	0	141.14548	0	53.058716	8.0205498	49.033337	0	101.87002	3.185575	26.280993	162.07173	7.3166366	0	129.97	0.86062968	297.89584	368.63358	3.1370001	5.4285665	-194.25381	-1225.4948	-4.9135599	-8.9968996	8.9968996	-1.6689	58.338737	10.510592	-13.078279	29.462017	0.021908946	-8.8416815	1.3538473	3.5779099	0.78055954	13.412462	42.540295	5.5516667	-194.746	-1211.7494	16.6626	-8.9019299	8.9019299	-1.76828	1.1467087	4769.1548	3.8771725	5.2064905	-176.49818	-1193.0802	-33.210701	-8.9520502	8.9520502	-1.70803	525.9917	253.91838	272.07333	343.1008	182.8909	552.27246	590.9433	18.154955	38.670807	0.48274216	0.51725781	0.65229315	0.34770682	1.0499642	1.123484	309.46802	1.2070892	0.093099393	3.8833346	1.4030843	1.1848906	262.82812
0	O=C(O)c1ccccc1CC(=O)c1ccccc1C	137.5	9	0.44444445	0.80000001	5	3.0322773	8.2085218	714	28	12	33	44.40715	1.3456712	14	6	0.17647059	12	34	2	6	0.17647059	20	0	10.589619	9.3259087	5.9936624	5.3618073	0	254.28499	19	0	16	0	0	0	0	3	0	0	20	13.828063	10.828063	9.0922241	7.3601732	0	0.5023343	5.321928	94	1.9137154	1.4449015	-1.4449015	0.20175141	0.22664718	34.445324	34.123089	0	8.458519	10.324173	14.708499	0	35.419662	85.784325	0	0	0	27.133842	7.7675405	0.76784593	0.60467291	0.13519023	0.23215409	0.39532706	0.09696386	198.23091	156.10538	34.901382	59.934055	102.0596	25.032671	1.447	-1.443	1.447	-1.443	0.20179681	0.22661123	0.76784593	0.60467291	0.13519023	0.23215409	0.39532706	0.09696386	198.23091	156.10538	34.901382	59.934055	102.0596	25.032671	0.20179681	0.22661123	15.39	7.1358023	3.9861591	10.563126	4.7851486	2.6246386	2.6603227	39.9011	17.220898	7.4150963	3	0	0	2	14	13.566921	0	0	0	180.51906	23.167019	27.133842	3.1185901	0	13.433075	0	25.385227	60.466732	18.868406	0	141.14548	0	33.326015	7.2614799	47.724434	0	25.385227	12.7423	0	160.01389	13.433075	33.326015	54.369999	0.72149789	258.16498	352.4404	3.48	6.1187649	-138.85669	-875.23206	-75.485443	-9.7770395	9.7770395	-0.46125001	65.15715	6.5129151	-4.4113474	42.583298	0.15439905	-3.48895	0.90396667	4.0670762	6.565423	10.935493	46.994648	5.5229769	-139.17375	-865.26471	-73.406891	-9.66401	9.66401	-0.46011999	0.93280745	2753.0432	3.2903807	6.3957038	-129.75771	-860.96655	-83.272346	-9.9344301	9.9344301	-0.63143998	470.69116	247.60571	223.08543	389.01871	81.672455	358.28546	321.91226	24.520287	36.373196	0.52604711	0.47395289	0.82648396	0.17351602	0.76119018	0.68391401	273.63177	1.0198809	0.15330541	3.0494914	1.4809774	1.194005	249.32812
0	O=[N+]([O-])c1ccc(cc1)CCOC(C)=C(C#N)c1ccccc1	137.5	14	0.5	1	7	3.6070812	8.710783	1424	32	12	39	60.31715	1.5465935	16	8	0.2	12	40	2	9	0.22499999	25	1	12.729538	10.610366	7.1407657	5.8356042	0	308.33701	23	0	18	0	0	0	2	3	0	0	24	16.65649	12.372033	11.113392	8.0100031	0	0.43892586	5.5849624	110	1.6496671	1.5205233	-1.5205233	0.17832114	0.22861627	45.836739	76.565636	20.299505	0	0	6.6995511	0	31.86607	85.784325	0	17.742489	0	33.931049	2.503756	0.86572093	0.53490698	0.11342311	0.1342791	0.46509305	0.020855989	278.09476	171.8277	36.434803	43.134354	149.40143	6.6995511	1.523	-1.52	1.523	-1.52	0.17793828	0.22894737	0.86572093	0.53490698	0.11342311	0.1342791	0.46509305	0.020855989	278.09476	171.8277	36.434803	43.134354	149.40143	6.6995511	0.17793828	0.22894737	19.326389	10.095734	6.094183	13.248478	6.7908998	4.0405231	3.9116995	46.954689	21.323313	8.8815889	1	0	0	0	17	17.742489	0	0	0	240.50504	51.592876	0	4.108654	0	7.0856161	10.999887	119.52237	6.37115	24.111834	0	161.97423	0	36.082764	8.74014	18.085505	31.059357	50.935009	28.216324	5.9423227	177.65706	20.926258	33.326015	78.839996	0.73399323	321.22913	420.08154	4.165	3.4063613	-168.90143	-1119.3308	52.029751	-9.6183901	9.6183901	-1.22806	65.934875	6.0929499	-0.67577177	44.387653	0.031830311	-7.6290874	0.85882133	4.7702165	0.47574416	9.7934084	45.063423	3.6089725	-169.2281	-1112.6288	65.282227	-9.5757198	9.5757198	-1.42905	0.78228974	5528.7261	4.2344766	3.6065197	-155.22835	-1097.2898	45.898621	-9.79286	9.79286	-1.313	561.50714	315.76312	245.74405	470.85367	90.653488	480.90723	373.53094	70.019081	107.3763	0.56234926	0.43765077	0.83855325	0.16144672	0.85645789	0.66522914	345.17441	1.0193485	0.11473241	3.3385036	2.0490015	1.1308237	302.48438
0	O=C(OCC1OC(OC2C(OC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C	137.5	14	0.5	1	7	3.645175	10.905687	7384	72	0	85	130.06042	1.5301226	38	28	0.3255814	0	86	8	28	0.3255814	78	0	26.944433	19.187716	14.154927	7.4831634	1	678.59296	47	0	28	0	0	0	0	19	0	0	48	35.584694	19.806519	21.885733	8.101965	0	0.2579309	6.5849624	230	2.6803098	5.5787034	-5.5787034	0.046849053	0.061024364	252.35068	89.617989	39.239429	22.309816	0	117.66799	0	0	0	0	0	0	111.03912	25.037561	0.61393714	0.2070355	0.2070355	0.38606286	0.79296452	0.17902736	403.51791	136.07669	136.07669	253.74467	521.18591	117.66799	5.5749998	-5.5770001	5.5749998	-5.5770001	0.046816144	0.060964677	0.61393714	0.2070355	0.2070355	0.38606286	0.79296452	0.17902736	403.51791	136.07669	136.07669	253.74467	521.18591	117.66799	0.046816144	0.060964677	43.164932	20.750725	14.637738	36.798096	17.626095	12.401778	13.800143	89.856133	70.281868	15.195595	11	0	0	0	20	116.04664	0	0	0	376.4697	137.69804	0	-0.8308	0	61.963715	380.6987	41.852516	0	0	0	0	0	266.60812	14.4997	311.89648	0	0	68.8022	0	0	103.81623	266.60812	238.09	0.85161924	657.26257	796.82678	-1.62556	7.8313394	-442.23447	-4580.0332	-783.62494	-10.66953	10.66953	0.60427999	119.91282	46.688148	-13.7664	42.149445	0.079395749	10.698627	1.2324687	6.9474063	2.4385662	22.815956	55.915848	6.243618	-444.02176	-4483.8066	-715.74573	-10.94694	10.94694	0.45877001	1.2714431	15822.524	4.828733	7.2922115	-411.27585	-4517.3438	-763.95258	-10.84073	10.84073	0.56422001	930.07611	682.05682	248.01927	626.16626	303.90985	3802.4668	1383.2035	434.03754	2419.2632	0.73333442	0.26666558	0.67324191	0.32675806	4.0883393	1.4871939	672.20709	1.1588737	0.25162169	4.0037379	2.5379844	2.0083513	585.5625
0	O=C(O)C1CCC(OC1(C)C)(C)C(O)(CC)CC	137.8	8	0.5	1	4	2.7756026	8.0754004	549	34	0	44	56.700588	1.2886498	26	11	0.25	0	44	1	11	0.25	43	0	12.116701	10.405777	6.7700582	5.7104721	0	258.358	18	0	14	0	0	0	0	4	0	0	18	14.190234	10.483128	8.1169376	5.7551303	0	0.50325835	5.1699252	94	2.9773135	1.6791115	-1.6791115	0.15809232	0.22973605	102.36926	0	0	0	20.648346	14.708499	0	91.048286	37.495354	0	0	0	13.566921	18.038837	0.77519935	0.53763866	0.10610391	0.22480063	0.46236131	0.11869672	230.9129	160.1494	31.605757	66.962601	137.7261	35.356846	1.678	-1.679	1.678	-1.679	0.1579261	0.22989875	0.77519935	0.53763866	0.10610391	0.22480063	0.46236131	0.11869672	230.9129	160.1494	31.605757	66.962601	137.7261	35.356846	0.1579261	0.22989875	16.055555	5.1747918	2.8049672	15.235658	4.894629	2.6467516	4.1429386	45.18462	31.297382	6.9462476	4	0	0	3	13	2.503756	0	0	0	212.48477	14.708499	40.700764	2.586	25.385227	7.7454643	34.862103	25.385227	4.4107962	0	0	0	75.473625	166.63008	6.9460602	34.862103	25.385227	29.796022	0	0	75.473625	7.7454643	166.63008	66.760002	0.69658339	297.87552	370.89313	2.99	2.7522643	-148.9207	-1086.9424	-213.46902	-10.44675	10.44675	0.92774999	62.771709	13.131079	-3.1371639	27.725323	0.001444021	0.80168623	1.0423292	7.1475024	1.5581446	13.724031	30.862486	2.6860077	-149.5175	-1067.1887	-163.72977	-10.80384	10.80384	0.79000002	0.56627715	2422.3896	3.0620413	2.6305523	-140.34346	-1071.7084	-209.69095	-10.73667	10.73667	0.88954002	463.83011	317.22388	146.60622	368.17099	95.659111	532.30164	246.15186	170.61765	286.14981	0.68392259	0.31607744	0.79376262	0.20623739	1.1476221	0.53069401	299.33853	0.95241702	0.24022849	2.629914	1.5403472	1.2890027	271.26562
0	ON=C(Cc1ccccc1)c1ccc2CCc3cccc1c32	138	10	0.5	1	5	3.136826	8.6371813	1009	36	16	39	50.205257	1.2873143	17	4	0.095238097	17	42	1	5	0.11904762	24	0	12.28925	11.394823	7.6532044	7.2295976	0	287.362	22	0	20	0	0	0	1	1	0	0	25	14.940947	13.23384	10.864505	9.7491493	0	0.47938794	5.643856	120	1.4552418	1.172968	-1.172968	0.21025518	0.22651507	36.502171	49.353413	0	0	10.324173	0	0	28.445324	122.54904	10.885262	0	0	11.166143	0	0.92017728	0.64275396	0.041475054	0.079822727	0.35724604	0.038347673	247.7352	173.04578	11.166143	21.490316	96.179756	10.324173	1.175	-1.17	1.175	-1.17	0.21021277	0.22735043	0.92017728	0.64275396	0.041475054	0.079822727	0.35724604	0.038347673	247.7352	173.04578	11.166143	21.490316	96.179756	10.324173	0.21021277	0.22735043	15.5232	6.8571429	3.04	10.883744	4.719059	2.0639672	2.3345923	48.437481	18.584518	8.9247551	2	0	0	1	19	10.885262	0	0	0	218.76167	6.6995511	16.965525	4.3593102	0	2.7567475	25.604103	0	12.7423	76.005081	0	181.57777	0	0	9.0667801	0	19.399862	25.604103	12.7423	5.1459289	233.03706	2.7567475	0	32.59	0.68990219	269.22552	416.5257	5.1389999	0.96535021	-143.95239	-1038.4232	75.417084	-8.4753599	8.4753599	-0.29732001	80.523216	13.441669	1.0027833	47.083633	0.010090246	-2.62431	0.43927476	5.277575	0.10673747	14.270974	46.080853	0.65813679	-144.17641	-1031.0039	49.74052	-8.5653896	8.5653896	-0.49039	0.1442852	3467.9829	3.4739518	1.2224181	-133.77266	-1019.4977	69.664909	-8.61971	8.61971	-0.47373	530.08771	324.74173	205.34599	480.30856	49.779179	381.57153	240.25481	119.39574	141.31673	0.61261886	0.38738114	0.90609258	0.093907431	0.71982718	0.45323595	319.35788	0.99583972	0.13995928	3.269156	1.7697376	1.2230283	288.5625
0	O=C(OC1CCC2(C)C(CCC3C4CCC(O)(CCc5ccccc5)C4(C)CCC32)C1)C	138	17	0.47058824	0.8888889	9	3.7293208	9.6830769	2962	63	6	74	87.38588	1.1808903	42	9	0.11538462	6	78	1	9	0.11538462	71	0	20.315388	19.051678	13.186438	12.318881	1	438.65198	32	0	29	0	0	0	0	3	0	0	36	22.562267	19.85516	15.250586	13.356739	0	0.36708876	6.1699252	184	1.2727129	1.9852495	-1.9852495	0.13061123	0.19544889	168.03619	30.497244	0	0	10.324173	14.708499	0	97.922989	98.769875	0	0	0	13.566921	10.271297	0.88995451	0.49658293	0.053677928	0.11004549	0.50341707	0.056367554	395.22629	220.53108	23.838217	48.870888	223.5661	25.032671	1.987	-1.985	1.987	-1.985	0.13034725	0.195466	0.88995451	0.49658293	0.053677928	0.11004549	0.50341707	0.056367554	395.22629	220.53108	23.838217	48.870888	223.5661	25.032671	0.13034725	0.195466	23.728395	8.8966837	4.078125	21.357857	7.9796181	3.6486485	5.3258605	81.451309	48.788692	12.838928	2	0	0	1	28	13.566921	0	0	0	360.66248	17.212255	13.566921	6.3246698	25.385227	7.7454643	41.330753	0	20.82876	18.868406	0	88.215919	188.68405	99.978043	12.69938	34.862103	25.385227	17.643185	9.6542244	0	295.76837	7.7454643	99.978043	46.529999	0.66916734	444.09717	655.51917	7.2069998	4.6623244	-227.89699	-2184.1711	-168.2446	-9.46632	9.46632	0.40536001	118.47929	24.760384	-2.7422519	62.686062	0.019688185	-2.4438636	0.42077732	12.512002	0.091168568	18.080378	65.428314	4.5584059	-228.51917	-2149.6584	-93.704224	-9.3893499	9.3893499	0.13863	0.85553163	12447.414	5.326961	4.2828388	-215.39496	-2158.0115	-142.38268	-9.6051702	9.6051702	0.25797999	726.85022	519.58417	207.26604	642.57159	84.278641	1032.4138	411.4231	312.31815	620.99072	0.71484357	0.28515646	0.88404953	0.11595049	1.4203941	0.56603557	488.60382	0.9469651	0.097853437	4.7235074	1.6097372	1.4775856	463.21875
0	s1c2ccccc2[nH0]c1C(Oc1cccc(C)c1)=Cc1ccc(C)cc1	138	11	0.45454547	0.83333331	6	3.3217514	9.1348543	1685	37	21	45	62.38084	1.386241	19	6	0.125	22	48	1	7	0.14583333	25	0	15.58576	13.505553	9.3776417	7.2974348	0	357.47699	26	0	23	0	0	0	1	1	0	1	29	17.93251	15.811191	12.669836	10.220346	0	0.42228913	5.8579812	138	1.3897572	1.4598013	-1.4598013	0.12852198	0.21104972	34.267929	79.066605	0	19.760618	0	0	0	95.116653	112.50268	0	0	0	5.6825762	2.503756	0.97653681	0.61853009	0.023463208	0.023463208	0.38146988	0	340.71448	215.80566	8.1863317	8.1863317	133.09515	0	1.461	-1.46	1.461	-1.46	0.12867899	0.2109589	0.97653681	0.61853009	0.023463208	0.023463208	0.38146988	0	340.71448	215.80566	8.1863317	8.1863317	133.09515	0	0.12867899	0.2109589	19.322235	9	5.0934258	14.05334	6.4558129	3.6174917	3.4894514	57.951069	26.286934	11.023463	1	0	0	0	20	5.6825762	0	0	0	294.89816	34.795959	0	6.4902401	10.999887	16.78553	0	0	10.486299	0	0	219.85156	17.643185	103.17315	11.0477	0	27.785418	0	15.729727	8.1333561	211.71822	17.643185	97.929718	22.120001	0.70975578	348.90082	503.66199	7.1259999	0.5591538	-170.22464	-1297.1024	87.159248	-8.8315001	8.8315001	-0.59925002	79.170219	8.4750748	-0.69976342	49.794422	0.054924995	-1.4494237	-0.2865296	5.2042103	0.19967394	15.928116	50.494186	0.55418772	-171.95201	-1293.8574	59.741589	-9.0105696	9.0105696	-0.72816002	0.14394255	5851.2881	4.0457745	0.80684388	-158.59624	-1272.9116	80.565979	-9.1170597	9.1170597	-0.83831	649.75293	397.11334	252.63957	641.54596	8.2069378	580.18262	368.85379	144.47377	211.32881	0.61117589	0.38882408	0.98736912	0.012630859	0.892928	0.56768316	392.23569	0.99105597	0.11239821	3.8013327	2.5204849	1.2744288	360.70312
0	Clc1ccc(OC(=Cc2ccc(OC)cc2)c2sc3ccccc3[nH0]2)cc1	138	13	0.46153846	0.85714287	7	3.4511855	9.2353439	1915	39	21	43	69.221886	1.6098114	16	6	0.13043478	22	46	1	7	0.15217391	23	0	16.127901	12.505553	9.5569611	6.2974348	0	393.89398	27	0	22	1	0	0	1	2	0	1	30	18.639618	14.811191	13.207841	9.0656462	0	0.41024774	5.9068904	142	1.3638225	1.6190183	-1.6190183	0.1158829	0.21489067	38.193016	100.32129	0	19.760618	0	0	0	104.43237	90.856468	0	0	0	5.6825762	5.0075121	0.9706521	0.56548184	0.029347908	0.029347908	0.43451819	0	353.56375	205.97893	10.690088	10.690088	158.27492	0	1.617	-1.62	1.617	-1.62	0.11626469	0.21481481	0.9706521	0.56548184	0.029347908	0.029347908	0.43451819	0	353.56375	205.97893	10.690088	10.690088	158.27492	0	0.11626469	0.21481481	20.280001	9.6668653	5.3314347	15.814992	7.4615855	4.0838947	4.3705525	57.172688	25.343311	11.286876	1	0	0	0	19	5.6825762	0	0	0	301.42432	45.758236	0	6.5616999	21.999775	16.78553	0	0	4.115149	35.383869	0	223.35217	17.643185	80.913185	11.2905	0	38.785305	0	14.602005	11.633963	211.71822	17.643185	105.8102	31.35	0.77867723	364.25385	505.85013	7.0409999	2.7159798	-192.95752	-1398.5522	57.424648	-8.7997398	8.7997398	-0.73176003	86.531479	14.405644	-1.2615479	51.889656	0.035824668	-3.7010841	0.080368876	4.979425	0.12577373	15.14056	53.151203	3.3560736	-193.88387	-1392.1654	28.765459	-8.8055401	8.8055401	-0.85358	0.59366554	7653.168	4.4078918	2.4539895	-177.88718	-1370.731	54.695438	-8.9282999	8.9282999	-0.94436002	656.44995	378.53305	277.9169	639.32343	17.12652	612.08795	450.2254	100.61614	161.86255	0.57663655	0.42336345	0.97391039	0.026089605	0.93242133	0.68584877	394.92923	1.1049404	0.11603058	3.5701969	2.6131375	1.2161256	356.48438
0	Clc1cc(N2C(=O)N=NC(C2=S)=C2=CC=CC=C2)ccc1F	138	11	0.45454547	0.83333331	6	3.1575475	8.6395111	1014	37	6	30	59.848473	1.9949491	8	1	0.03125	6	32	7	2	0.0625	19	0	12.605294	8.1188021	7.0391769	4.1487174	0	332.76599	22	0	15	1	1	0	3	1	0	1	24	15.68987	9.6983061	10.575387	5.9494896	0	0.46637034	5.5849624	116	1.6917462	1.4408792	-1.4408792	0.25745782	0.18634808	8.6756124	45.342384	47.104908	0	0	0	17.440542	61.274521	75.7677	11.62958	0	25.475557	0	0	0.85338396	0.5949468	0.087033197	0.14661604	0.4050532	0.059582844	249.79471	174.14735	25.475557	42.9161	118.56345	17.440542	1.441	-1.443	1.441	-1.443	0.25746009	0.18641719	0.85338396	0.5949468	0.087033197	0.14661604	0.4050532	0.059582844	249.79471	174.14735	25.475557	42.9161	118.56345	17.440542	0.25746009	0.18641719	16.84375	7.2664361	3.5916824	12.763923	5.4279847	2.6551487	3.149199	41.473343	15.766656	8.5636387	4	0	0	0	13	63.79351	0	0	0	183.70767	39.515259	0	4.9264998	3.1243138	5.5433049	0	0	0	38.043118	0	153.76711	0	125.91975	8.7602997	23.862217	48.286129	3.1243138	4.7171016	15.378372	141.14548	5.5433049	84.340675	77.120003	0.88264203	292.71082	377.01126	3.7750001	6.342659	-174.3373	-1059.9171	94.49704	-9.1735802	9.0243196	-6.1359	122.62989	31.19964	1.8983877	59.267815	0.27607867	-6.0557799	-0.93586218	9.5738935	0.11984019	23.248327	57.369427	6.973011	-174.89066	-1056.0045	58.22448	-9.7294598	8.9470301	-6.0376201	0.97855437	4925.3022	3.8472197	5.1061978	-156.94504	-1027.0634	83.160873	-9.3670702	9.0254602	-6.2418098	511.08627	220.91936	290.16693	440.03351	71.05278	318.34479	418.71088	69.247581	100.3661	0.43225452	0.56774551	0.86097693	0.13902307	0.62287873	0.81925672	301.07016	1.2097832	0.027484078	3.5879207	1.6090176	0.59481704	275.0625
0	O=C(c1ccc2CCc3cccc1c32)C(O)c1ccccc1	138	10	0.5	1	5	3.1272647	8.6346369	997	38	16	38	46.982685	1.2363864	16	4	0.097560972	17	41	1	4	0.097560972	23	0	12.120528	11.265066	7.5621643	7.0998411	0	288.34598	22	0	20	0	0	0	0	2	0	0	25	15.104083	13.104083	10.75402	9.5993195	0	0.47938794	5.643856	122	1.4704711	1.3974487	-1.3974487	0.15086529	0.27138883	19.270084	46.919247	4.9049287	8.458519	10.324173	0	0	28.445324	122.54904	0	0	0	13.566921	7.7675405	0.87926036	0.6572274	0.081365339	0.12073965	0.34277257	0.039374314	230.54713	172.32883	21.334461	31.658634	89.876953	10.324173	1.398	-1.397	1.398	-1.397	0.1509299	0.27129564	0.87926036	0.6572274	0.081365339	0.12073965	0.34277257	0.039374314	230.54713	172.32883	21.334461	31.658634	89.876953	10.324173	0.1509299	0.27129564	15.5232	6.4814816	2.8106508	10.883744	4.4605303	1.9082538	2.2066941	47.472687	18.449312	8.7194538	2	0	0	1	19	13.566921	0	0	0	211.4117	8.458519	13.566921	3.95014	25.385227	5.6876111	0	0	36.604515	37.736813	0	181.57777	6.4686494	0	8.7199297	23.862217	25.385227	0	19.210949	5.1459289	214.16866	5.6876111	0	37.299999	0.70434338	262.20578	409.38272	4.2319999	2.1032071	-148.33211	-1032.0186	-5.7237101	-8.6563797	8.6563797	-0.57428002	79.832306	12.963086	2.8974872	50.912521	0.033655535	-2.3593495	0.63115913	6.1004267	5.2873244	9.1914568	48.015034	1.6798291	-148.57494	-1023.0663	-10.52355	-8.69415	8.69415	-0.67306	0.44804019	3874.1494	3.665483	1.9041084	-138.86844	-1014.7247	-9.5092096	-8.7301197	8.7301197	-0.66900003	530.90723	294.24472	236.66249	475.68298	55.224251	411.35413	330.61749	57.582241	80.736633	0.55423003	0.44576997	0.89598137	0.10401865	0.77481359	0.62274063	308.74915	0.99344009	0.083052978	3.6488433	1.67656	1.0515569	290.25
0	S(CCc1ccccc1)C(=N)N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	138	8	0.5	1	4	2.7267241	8.3475981	641	36	12	43	84.861542	1.9735242	15	9	0.20930232	12	43	4	10	0.23255815	27	0	14.996104	8.4556656	8.4258823	4.4189377	0	409.379	28	0	15	0	0	0	5	7	0	1	28	21.26722	9.828063	13.128805	6.0244045	0	0.37123233	5.8073549	130	0.0000000136	3.0111766	-3.0111766	0.10417503	0.12575161	27.738918	66.451614	0	39.023663	18.782692	6.6995511	13.399102	10.909853	81.035141	0	0	0	113.98995	14.418659	0.57372832	0.5614832	0.32719809	0.42627168	0.4385168	0.099073589	225.15918	220.35359	128.40862	167.28995	172.09554	38.881344	3.0109999	-3.0120001	3.0109999	-3.0120001	0.10428429	0.12583001	0.57372832	0.5614832	0.32719809	0.42627168	0.4385168	0.099073589	225.15918	220.35359	128.40862	167.28995	172.09554	38.881344	0.10428429	0.12583001	26.035715	13.332359	9.5804987	19.807934	10.033314	7.1540804	7.0978289	50.415894	21.786104	9.8140059	2	0	0	3	14	0	0	0	17.742489	178.30577	143.51694	31.30941	2.74454	58.282413	21.949928	0	170.03859	3.185575	18.868406	0	155.17426	0	45.733212	10.25891	21.256849	25.385227	184.47699	8.4290028	41.167431	142.3707	17.926643	32.21954	207.56	0.89747334	392.44913	456.14612	3.964	2.5116944	-242.3484	-1688.2322	33.542091	-8.9183397	8.9183397	-2.49664	58.047993	14.011548	-23.156576	28.254255	0.10313762	-8.489748	2.0435112	4.4904609	4.5303555	9.1450796	51.410831	3.0666642	-244.47304	-1656.8805	65.365959	-9.2651796	9.2651796	-2.5810001	0.25428995	8059.8857	4.4371252	2.543833	-219.07216	-1641.8578	0.79210001	-9.2233601	9.2233601	-2.5136001	604.10468	274.0683	330.03638	348.57248	255.5322	825.2196	994.06958	55.968094	168.84996	0.45367682	0.54632318	0.57700676	0.42299324	1.3660209	1.6455255	399.03616	1.2252271	0.042087317	3.9963572	2.1014917	0.8198604	334.125
0	[nH0]1c2ccccc2[nH0]c(c1c1ccccc1)c1cccc2ccccc21	138	10	0.5	1	5	3.1254632	9.1547108	1501	45	26	42	50.438232	1.2009103	16	2	0.043478262	28	46	0	2	0.043478262	18	0	14.132031	13.237604	8.7038279	7.809401	0	332.40601	26	0	24	0	0	0	2	0	0	0	30	17.346724	15.93251	12.898979	11.265986	0	0.43230852	5.9068904	144	1.3894655	1.3847222	-1.3847222	0.070882551	0.17549403	4.4170794	95.04438	0	0	0	0	0	28.926888	171.56865	0	0	11.365152	0	0	0.96349394	0.68051916	0.036506083	0.036506083	0.31948084	0	299.957	211.86069	11.365152	11.365152	99.461456	0	1.3839999	-1.3839999	1.3839999	-1.3839999	0.070809245	0.17557803	0.96349394	0.68051916	0.036506083	0.036506083	0.31948084	0	299.957	211.86069	11.365152	11.365152	99.461456	0	0.070809245	0.17557803	18.055555	8.1632652	3.6800001	11.619911	5.1516695	2.2899339	2.3023825	55.108688	20.131311	10.589129	2	0	0	0	20	11.365152	0	0	0	261.77008	26.798204	0	6.1170001	0	33.57106	0	0	0	0	0	303.6098	0	0	10.7916	0	33.57106	0	0	21.318848	282.29095	0	0	25.780001	0.68579596	311.32214	484.70102	6.3435302	0.33697182	-160.62912	-1254.6503	145.99661	-8.70226	8.70226	-0.74299997	96.836151	4.6190071	3.2811084	70.194855	0.012087326	-1.3399236	0.1034036	9.1554861	0.25921401	12.751309	66.91375	0.4052715	-160.71162	-1247.5073	123.10287	-8.6103001	8.6103001	-0.76959002	0.006038144	4385.1562	3.6321027	0.09548822	-147.96275	-1229.781	129.284	-8.8262796	8.8262796	-0.94924998	584.74786	321.90625	262.84164	571.84357	12.904326	445.51822	363.77283	59.064606	81.745415	0.55050433	0.44949567	0.9779318	0.022068189	0.76189798	0.62210202	354.66629	0.99110103	0.18184596	3.0333352	2.468565	1.2935172	335.39062
0	Oc1[nH0]cccc1C	138	4	0.25	0.33333334	3	1.8352377	5.6729054	60	8	6	15	23.442099	1.5628066	7	2	0.13333334	6	15	0	2	0.13333334	9	0	4.6264782	3.7320509	2.4107542	1.7053418	0	109.128	8	0	6	0	0	0	1	1	0	0	8	5.9831276	4.276021	3.8045304	2.3189318	0	0.8112781	4	36	2.3570278	0.70967853	-0.70967853	0.30848169	0.48486248	29.542074	12.796158	0	12.949531	10.324173	0	0	33.211121	12.254904	0	0	5.6825762	0	7.7675405	0.80908489	0.47311532	0.10800871	0.19091509	0.52688468	0.082906388	100.75378	58.916142	13.450116	23.774288	65.611938	10.324173	0.70899999	-0.70899999	0.70899999	-0.70899999	0.30888575	0.48519042	0.80908489	0.47311532	0.10800871	0.19091509	0.52688468	0.082906388	100.75378	58.916142	13.450116	23.774288	65.611938	10.324173	0.30888575	0.48519042	6.125	2.52	1.4876033	4.2847099	1.6582423	0.92693746	0.88813591	17.129551	8.9724493	3.2082753	2	0	0	1	5	5.6825762	0	0	0	83.533485	12.949531	13.566921	1.09562	25.385227	16.78553	0	0	3.185575	0	0	52.500725	0	38.140617	3.06388	0	42.170757	0	8.0001755	0	52.500725	0	33.326015	33.119999	0.71444201	124.52808	152.74577	1.067	3.3963656	-60.343895	-248.66905	-14.51607	-9.3328304	9.3328304	-0.00509	17.795378	1.6065973	-0.8627966	14.887243	0.0000432	-3.1650085	0.2784963	1.1187638	0.054826323	-0.09576568	15.75004	2.9980049	-60.523846	-248.34677	-27.07259	-9.2383099	9.2383099	-0.18609001	0.60756022	375.09659	1.8539733	3.187932	-55.275402	-241.43361	-24.796141	-9.3926401	9.3926401	-0.098250002	275.86646	169.46747	106.39898	217.1344	58.732048	120.15244	75.436874	63.068485	44.715557	0.61430979	0.38569018	0.78709972	0.2129003	0.43554565	0.27345434	132.08031	0.95451576	0.030952426	1.8535055	1.3062108	0.32609281	114.32812
0	O=[N+]([O-])c1cc2CCC(N(c2cc1CCC(=O)C)C(=O)c1ccccc1)C	138	12	0.5	1	6	3.3441379	9.2477646	1772	45	12	49	74.77462	1.5260127	22	8	0.15686275	12	51	3	8	0.15686275	36	0	15.474649	12.947229	9.0640593	7.3616428	1	366.41699	27	0	21	0	0	0	2	4	0	0	29	19.551678	14.396976	12.879918	9.2371836	0	0.40063059	5.8579812	140	1.7515843	1.8311518	-1.8311518	0.1499837	0.16663615	94.934212	38.151123	8.458519	0	0	19.649082	0	102.57255	36.764713	0	0	0	61.064888	0	0.77678353	0.55421704	0.16887644	0.22321646	0.44578299	0.054340016	280.8811	200.40215	61.064888	80.713974	161.19293	19.649082	1.834	-1.83	1.834	-1.83	0.14994547	0.16666667	0.77678353	0.55421704	0.16887644	0.22321646	0.44578299	0.054340016	280.8811	200.40215	61.064888	80.713974	161.19293	19.649082	0.14994547	0.16666667	21.702734	9.6668653	5.1358023	16.088139	7.0772605	3.7252657	4.2170353	57.037445	29.202555	10.261086	2	0	0	0	18	27.133842	0	0	0	250.06354	68.738197	0	4.0978398	3.1243138	18.032011	27.844185	50.935009	33.418941	37.736813	0	123.50229	37.736813	72.165527	10.31329	54.810047	0	54.059322	13.538693	5.513495	198.97591	10.946395	66.652031	83.199997	0.74177545	361.59509	493.9729	3.902	10.871332	-203.09831	-1560.1947	-24.20043	-9.3355398	9.3355398	-0.60799003	84.553017	8.7352228	-3.0032372	52.039154	0.10631335	-5.0134187	1.7235111	6.717104	0.34792662	15.231712	55.042393	10.266142	-203.59688	-1546.3273	-12.82285	-9.5464001	9.5464001	-0.85746998	1.9287319	6349.9785	4.1629224	10.717042	-187.49669	-1531.5909	-52.938461	-9.3213797	9.3213797	-0.71947002	617.91675	353.05081	264.86594	486.35431	131.56244	647.49518	484.70468	88.184853	162.7905	0.57135659	0.42864341	0.78708708	0.21291289	1.047868	0.78441745	389.86066	1.0527806	0.088470861	3.6186943	2.2834425	1.0763463	348.04688
0	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c(c1)C=CC1=[N+](CCCCCCCCCCCC)c2ccccc2C1(C)C	138	20	0.5	1	10	4.0703268	10.190343	5348	61	12	77	112.84063	1.4654627	39	18	0.2278481	12	79	4	19	0.24050634	63	0	22.77986	19.396976	13.744917	11.599841	0	521.65796	38	0	30	0	0	0	3	5	0	0	40	27.708532	20.97648	18.178776	13.550444	0	0.30891407	6.321928	190	1.557739	2.9789894	-2.9789894	0.093346819	0.27661049	171.37076	54.434059	8.5307722	19.891876	6.6995511	13.399102	0	60.66011	133.58142	0	0	0	67.862099	13.566921	0.8154031	0.50122219	0.14805366	0.18459688	0.49877778	0.036543228	448.46899	275.67053	81.429016	101.52767	274.32611	20.098654	2.983	-2.977	2.983	-2.977	0.093194768	0.27678871	0.8154031	0.50122219	0.14805366	0.18459688	0.49877778	0.036543228	448.46899	275.67053	81.429016	101.52767	274.32611	20.098654	0.093194768	0.27678871	32.513748	15.851901	8.75	25.73208	12.461689	6.8464751	8.4385567	86.114929	48.085072	14.857491	0	1	1	0	27	13.566921	13.566921	0	0	405.5509	103.11882	0	8.6573	0	18.827072	42.683342	120.30959	6.37115	0	0	123.50229	206.32724	108.24829	15.00237	58.75367	0	101.87002	6.37115	8.2702427	312.18634	38.839512	99.978043	117.71	0.71395743	549.99664	730.65704	10.078	15.370711	-285.97354	-2508.584	-0.66905999	-8.8101797	8.8101797	-2.2867501	108.48587	30.421638	1.4438792	72.721436	0.47960958	-54.304863	-0.45396185	10.278588	2.2195761	-4.9614429	71.277557	13.229422	-286.75705	-2482.4778	38.091412	-8.9204302	8.9204302	-2.30041	7.1949492	21283.08	6.387403	0							918.90546	581.573	337.33243	719.14868	199.75674	1734.8323	1004.2387	244.24054	730.59357	0.63289756	0.36710244	0.78261447	0.21738553	1.8879334	1.092864	595.3822	1.0004228	0.034204055	5.9025612	2.999001	1.0916396	521.4375
0	N=1N(CC=1c1ccccc1)c1ccccc1	138	10	0.5	1	5	3.076339	7.652801	482	20	12	28	36.283421	1.2958364	12	2	0.06666667	12	30	1	2	0.06666667	17	0	8.8750362	7.9806094	5.3883619	4.4249206	0	208.26399	16	0	14	0	0	0	2	0	0	0	18	10.794683	9.5102253	7.932653	6.3745747	0	0.58587331	5.1699252	84	1.4363194	0.91464466	-0.91464466	0.086921036	0.21346331	6.6995511	71.076508	0	0	0	0	0	26.718348	98.03923	0	9.4210396	0	0	0	1	0.63305336	0	0	0.36694664	0	211.95468	134.17862	0	0	77.776062	0	0.91600001	-0.91500002	0.91600001	-0.91500002	0.087336242	0.21311475	1	0.63305336	0	0	0.36694664	0	211.95468	134.17862	0	0	77.776062	0	0.087336242	0.21311475	11.111111	5.1041665	2.4882812	7.5352058	3.362097	1.6033288	1.5833809	34.841515	15.098484	6.5065899	1	0	0	0	12	9.4210396	0	0	0	180.59299	13.399102	0	2.9109001	3.0017917	2.7567475	0	18.439579	3.185575	16.663008	0	176.43184	0	2.7567475	6.6767001	0	16.663008	3.0017917	3.185575	2.7567475	176.43184	21.196325	0	15.6	0.68205267	211.95468	305.34885	3.03	2.3536181	-102.64983	-598.94434	149.51871	-8.31563	8.31563	-0.48800999	59.28054	27.046967	-0.19600222	30.408455	0.00033507	-1.3856834	-2.5410218	3.6079054	0.055074587	0.75790232	30.604456	2.3724556	-102.8097	-596.1972	111.1431	-8.2897196	8.2897196	-0.56975001	0.39871347	2601.9377	3.5346088	2.5097702	-93.867737	-582.80457	123.06762	-8.5169096	8.5169096	-0.72359997	445.36484	248.79309	196.57175	445.36484	0	227.89447	179.86314	52.221348	48.031326	0.55862761	0.44137239	1	0	0.5117029	0.40385574	244.62073	0.91588646	0.004292483	3.7032745	1.4336325	0.24262761	227.39062
0	N1=NC(C)=C(C)C1C	138	4	0.5	1	2	1.7340068	5.6848931	58	8	0	17	23.447769	1.3792804	9	3	0.17647059	0	17	2	3	0.17647059	15	0	5.3944273	4.5	2.6472137	2	1	109.152	8	0	6	0	0	0	2	0	0	0	8	6.1462646	4.7320509	3.715214	2.3987174	0	0.8112781	4	38	2.4981883	0.41101307	-0.41101307	0.15291816	0.38433811	38.388474	15.607642	0	0	0	0	0	56.243034	0	0	18.842079	0	0	0	1	0.58168888	0	0	0.41831115	0	129.08122	75.085114	0	0	53.996117	0	0.44400001	-0.442	0.44400001	-0.442	0.29954955	0.39366516	1	0.59879857	0	0	0.40120146	0	129.08122	77.293648	0	0	51.787575	0	0.29954955	0.39366516	6.125	2.0826447	1.0650887	4.4656997	1.4391412	0.70171767	0.80334657	18.761137	11.158863	3.2459309	2	0	0	0	4	18.842079	0	0	0	90.433891	13.399102	0	1.43119	0	5.513495	0	4.4107962	0	33.326015	0	0	0	99.978043	3.5135	0	33.326015	4.4107962	0	0	0	5.513495	99.978043	24.719999	0.67496115	129.08122	161.71597	1.094	3.5920105	-56.52924	-250.24672	75.54628	-9.8113499	9.2373199	-5.63802	56.47818	30.324057	-0.63050562	1.9765155	0.0000839	-0.29938844	-8.7979393	30.107462	40.835869	2.868	2.6070211	4.7665949	-56.714897	-249.77673	46.327572	-10.06229	10.35808	-6.3462601	0.61335373	401.52716	1.9179691	3.7575393	-50.840546	-242.22641	56.486961	-10.04131	9.3140297	-5.7765098	294.83115	177.31961	117.51154	294.83115	0	72.878357	48.414753	59.808075	24.463608	0.60142767	0.39857233	1	0	0.24718678	0.16421179	147.2953	0.88910878	0.070029527	1.9968418	1.2872772	0.52842611	122.76562
0	Brc1cccc2c(cccc12)CN	138.5	6	0.5	1	3	2.374434	7.1243439	224	20	10	23	32.768898	1.4247346	10	2	0.083333336	11	24	0	2	0.083333336	13	0	8.7125196	6.1712084	4.9818163	3.5915873	0	236.112	13	1	11	0	0	0	1	0	0	0	14	9.2591486	7.2591486	6.3256984	5.0412416	0	0.64772749	4.8073549	66	2.0753293	0.74935716	-0.74935716	0.15816087	0.43515736	23.975306	25.592316	17.238026	0	0	0	0	62.505371	61.274521	0	0	0	0	6.6511192	0.96627849	0.66129196	0.033721518	0.033721518	0.33870807	0	190.58554	130.43102	6.6511192	6.6511192	66.805649	0	0.75	-0.75	0.75	-0.75	0.15866667	0.43466666	0.96627849	0.66129196	0.033721518	0.033721518	0.33870807	0	190.58554	130.43102	6.6511192	6.6511192	66.805649	0	0.15866667	0.43466666	9.5510206	4.0221605	1.7751479	8.3902969	3.4920967	1.5259339	2.2538252	30.177931	11.56207	5.857388	1	0	0	1	12	0	0	0	0	167.65315	0	17.742489	3.4007001	32.897186	0	0	0	3.185575	0	0	114.06014	0	64.393669	6.0468402	0	0	0	3.185575	41.098221	124.29868	0	45.954094	26.02	0.87782049	197.23666	268.97525	3.178	0.20754036	-91.320961	-483.32709	44.05201	-8.8976202	8.8976202	-0.72824001	39.586266	2.0592833	0.85235429	33.259472	0.006328085	-0.13942011	0.098261192	5.0413098	0.090832978	-0.87838936	32.40712	0.43884736	-91.151772	-481.01181	45.402538	-8.8839598	8.8839598	-0.81647003	0.075338691	1836.4408	2.7888775	0.37229693	-85.536354	-474.04352	47.571072	-9.0384703	9.0384703	-0.80155998	381.56149	180.42024	201.14125	362.69431	18.867208	135.31519	150.85594	20.721016	15.540763	0.47284707	0.5271529	0.95055264	0.049447358	0.3546353	0.3953647	215.75314	1.1907934	0.0674062	2.1969411	1.785624	0.57038534	198.28125
0	O=C1N2C=CC=CC2Cc2c(C)c(C)c(C)c(C)c12	138.5	8	0.375	0.60000002	5	2.7377052	8.2424345	604	38	6	38	49.223755	1.295362	19	4	0.1	6	40	3	4	0.1	31	0	11.94932	11.093858	6.7892637	5.8451352	0	253.345	19	0	17	0	0	0	1	1	0	0	21	13.731687	12.154336	9.0197449	7.3674793	0	0.51875818	5.3923173	106	1.8843013	1.0971644	-1.0971644	0.23653761	0.28033116	78.669861	24.472891	0	0	0	12.949531	0	106.98962	24.509808	0	0	0	13.566921	0	0.89846611	0.5554722	0.051948965	0.10153389	0.44452783	0.049584925	234.64218	145.06636	13.566921	26.516451	116.09228	12.949531	1.102	-1.097	1.102	-1.097	0.23593466	0.28076571	0.89846611	0.5554722	0.051948965	0.10153389	0.44452783	0.049584925	234.64218	145.06636	13.566921	26.516451	116.09228	12.949531	0.23593466	0.28076571	13.959184	5.0800781	2.0860119	10.612027	3.7982657	1.5394766	2.1214368	44.491066	23.708933	7.6974587	1	0	0	0	16	13.566921	0	0	0	221.11807	12.949531	0	3.3706501	0	8.3830976	3.9819686	0	42.975666	18.868406	0	70.143913	0	133.30406	7.73315	23.862217	3.1243138	0	23.095419	0	89.012314	5.2587838	133.30406	20.309999	0.67186534	261.15863	377.07706	3.1270001	3.4121947	-128.57329	-912.64331	7.2919202	-8.2789698	8.2789698	-0.31652999	67.21315	4.876018	-0.19359535	52.429581	0.12031755	-2.5359795	1.4848402	7.2973828	0.090423077	1.0050088	52.623177	2.9089291	-128.83189	-905.30829	14.04479	-8.4319	8.4319	-0.60633999	0.56045789	2530.8774	3.1606717	3.34565	-119.81494	-895.60309	-8.3310804	-8.3045101	8.3045101	-0.41534999	471.39426	315.68365	155.7106	446.24323	25.151041	347.88339	170.81453	159.97307	177.06886	0.66968077	0.33031926	0.94664544	0.053354576	0.73798817	0.36236021	282.7034	0.95019221	0.042903353	3.0509131	1.9875827	0.63193941	266.625
0	ON=C(C=Cc1ccc(N)cc1)c1ccccc1	138.5	11	0.45454547	0.83333331	6	3.2109809	8.0163689	679	23	12	32	46.093674	1.4404273	14	5	0.15151516	12	33	2	7	0.21212122	19	0	9.8226309	8.350853	5.6050162	4.8927345	0	238.28999	18	0	15	0	0	0	2	1	0	0	19	12.794683	10.087576	8.7920246	7.0993195	0	0.52150291	5.2479277	86	1.7038279	1.2957928	-1.2957928	0.19033396	0.23325846	8.9080906	53.618797	17.238026	0	10.324173	0	0	38.973251	98.03923	10.885262	0	0	11.166143	6.6511192	0.8899883	0.64782	0.069651984	0.11001167	0.35218	0.040359683	227.66266	165.71501	17.817263	28.141436	90.089088	10.324173	1.295	-1.294	1.295	-1.294	0.1907336	0.23338485	0.8899883	0.64782	0.069651984	0.11001167	0.35218	0.040359683	227.66266	165.71501	17.817263	28.141436	90.089088	10.324173	0.1907336	0.23338485	14.409972	7.5555553	4.5659928	9.7397804	4.9769053	2.9505217	2.6929979	38.737103	14.644898	7.3050342	2	0	0	2	13	10.885262	0	0	17.742489	178.31052	13.399102	16.965525	3.1605	32.897186	2.7567475	25.604103	0	6.37115	19.399862	0	176.43184	17.643185	2.7567475	7.5496202	0	19.399862	25.604103	6.37115	2.7567475	209.32903	20.399931	0	58.610001	0.69523984	255.80409	342.74503	3.6389999	2.3981071	-123.36875	-742.34534	67.170326	-8.0758896	8.0758896	-0.049589999	70.774292	8.4076767	0.250011	41.52961	0.061591085	-3.2575018	0.98433399	3.1710382	0.16710339	16.620041	41.279598	1.4041076	-123.58247	-736.35431	57.19606	-8.5904503	8.5904503	-0.22247	0.14569326	3427.7061	3.7927034	1.886562	-113.09865	-724.31177	71.275078	-8.4892902	8.4892902	-0.35187	488.80032	285.18796	203.61237	429.7178	59.082531	369.31842	263.4744	81.5756	105.84401	0.58344471	0.41655529	0.8791275	0.12087253	0.75556087	0.53902256	278.8717	0.98232269	0.018508911	3.7776799	1.6938367	0.51394379	242.57812
0	O=C(OC1CC(C)CCC1C(C)C)C(C(=O)c1ccccc1)C(=O)c1ccccc1	138.5	11	0.45454547	0.83333331	6	3.3596327	9.5714417	2363	48	12	60	76.995285	1.2832547	30	11	0.17741935	12	62	3	11	0.17741935	47	0	17.914568	16.281574	10.771302	9.7191029	1	406.522	30	0	26	0	0	0	0	4	0	0	32	21.672998	17.965891	14.379918	11.83137	0	0.37005648	6	152	1.7481034	2.1310079	-2.1310079	0.1317699	0.14580825	81.194031	56.089561	0	16.917038	0	14.708499	0	17.402626	187.49338	0	0	0	40.700764	2.503756	0.86112309	0.59495151	0.10360556	0.13887693	0.40504849	0.035271365	359.09665	248.10052	43.204517	57.913017	168.90913	14.708499	2.1289999	-2.131	2.1289999	-2.131	0.13198684	0.14594087	0.86112309	0.59495151	0.10360556	0.13887693	0.40504849	0.035271365	359.09665	248.10052	43.204517	57.913017	168.90913	14.708499	0.13198684	0.14594087	24.638672	11.743802	6.5152354	18.943745	8.9420557	4.9268193	5.6465335	68.971786	37.586208	11.936751	3	0	0	0	23	40.700764	0	0	0	315.44553	34.129295	0	5.3723998	0	19.120686	41.330753	0	71.73877	0	0	176.43184	56.605217	99.978043	11.6258	82.58654	0	17.643185	12.839799	0	233.03706	19.120686	99.978043	60.439999	0.69354117	417.00964	586.15411	6.1849999	3.4357448	-217.84737	-1947.3636	-124.76972	-9.9650002	9.9650002	-0.54917997	81.011482	10.284914	-2.5071609	56.847942	0.009358757	-1.4046493	1.5828991	6.9678402	0.46931878	5.3185291	59.355103	0							0.67101741	6302.7739	3.9375298	3.1991289	-204.5742	-1920.9642	-121.72385	-10.02972	10.02972	-0.62826997	658.32343	416.20953	242.11392	606.73395	51.589535	886.11005	515.94476	174.0956	370.16528	0.63222647	0.3677735	0.92163497	0.07836502	1.3460102	0.78372538	458.9982	0.97629958	0.14819624	3.4426622	2.394109	1.3252963	416.39062
0	O=C(O)C(=NO)Cc1ccc(O)c(OC)c1	138.5	8	0.5	1	4	2.9089174	7.6981149	461	22	6	27	45.499294	1.685159	11	8	0.2962963	6	27	2	9	0.33333334	19	0	8.5445089	5.9391575	4.3824577	2.6951406	0	225.2	16	0	10	0	0	0	1	5	0	0	16	12.129392	6.7151785	7.5789175	3.6161563	0	0.54356444	5	74	2.4466305	1.8358208	-1.8358208	0.16779988	0.19460978	42.229744	25.592316	23.61659	0	30.972517	0	14.708499	26.718348	12.254904	10.885262	0	0	24.733065	18.038837	0.61500376	0.40317902	0.18616708	0.38499624	0.59682095	0.19882917	141.29716	92.630417	42.7719	88.452919	137.11966	45.681019	1.836	-1.837	1.836	-1.837	0.16775599	0.19433859	0.61500376	0.40317902	0.18616708	0.38499624	0.59682095	0.19882917	141.29716	92.630417	42.7719	88.452919	137.11966	45.681019	0.16775599	0.19433859	14.0625	6.6666665	4.0767999	10.59404	4.9187779	2.9610438	3.2568583	30.044724	14.899277	5.5661125	5	0	0	4	6	10.885262	0	0	0	101.10094	40.828846	57.666286	0.85807002	36.385113	10.502212	49.46632	25.385227	3.185575	73.652138	0	52.929554	0	10.486856	5.6062398	23.862217	55.784977	50.98933	13.672431	0	71.797958	10.502212	35.383869	99.349998	0.8269825	229.75008	272.31531	1.155	5.5662284	-140.4715	-754.51923	-142.14212	-8.8286695	8.8286695	-0.35284001	57.364288	15.612366	-0.8678624	32.228436	0.083014309	-7.0941482	0.81883991	2.2695374	4.629456	6.3520956	33.096298	5.3865223	-140.98732	-748.51068	-152.1785	-8.7251797	8.7251797	-0.36183	1.0458852	2162.7517	3.0989828	5.0261765	-129.35802	-737.81006	-135.45644	-8.8864803	8.8864803	-0.58459002	414.03723	274.95248	139.08473	244.85855	169.17868	504.81277	255.49866	135.86777	249.31412	0.66407675	0.33592325	0.59139258	0.40860742	1.219245	0.617091	233.87019	1.1455095	0.11230696	2.9007039	1.4617586	0.97209054	196.59375
0	Brc1ccc(NN=C(Cc2ccccc2)C(O)Cc2ccccc2)cc1	138.5	13	0.46153846	0.85714287	7	3.4740853	9.1245279	1817	34	18	47	68.719513	1.4621173	21	8	0.1632653	18	49	1	9	0.18367347	30	0	15.932856	12.574468	9.3377113	7.4003181	1	409.327	26	1	22	0	0	0	2	1	0	0	28	18.192024	14.77781	12.70351	10.232313	0	0.41210872	5.8073549	128	1.4952216	1.6838005	-1.6838005	0.12489324	0.22901569	43.415928	75.585274	0	8.6190128	10.324173	0	0	53.436695	166.17389	0	3.8753545	9.4210396	0	7.7675405	0.92733389	0.63566428	0.045398101	0.072666086	0.36433572	0.027267979	351.10614	240.67451	17.18858	27.512753	137.94438	10.324173	1.684	-1.683	1.684	-1.683	0.12470309	0.22935234	0.92733389	0.63566428	0.045398101	0.072666086	0.36433572	0.027267979	351.10614	240.67451	17.18858	27.512753	137.94438	10.324173	0.12470309	0.22935234	20.727041	11.111111	7.1649542	16.485998	8.7514391	5.6038713	5.5490851	58.774654	24.907347	11.090377	2	0	0	2	21	9.4210396	0	0	9.4210396	311.68857	13.399102	13.566921	5.1365399	25.385227	20.644976	6.4686494	0	6.37115	54.399818	0	250.05969	0	48.710842	11.22225	0	42.048233	0	12.839799	23.700081	284.74139	2.7567475	45.954094	44.619999	0.78872782	378.6189	518.97113	5.9200001	3.114331	-181.77048	-1341.0585	64.127968	-8.50313	8.50313	-0.12806	76.40493	9.7179747	0.54503733	54.792854	0.024688005	-1.7421504	0.041531116	5.2968841	1.8242546	6.5309978	54.247818	2.9133887	-181.77777	-1329.3519	65.456978	-8.8620901	8.8620901	-0.25918001	0.58587128	10252.546	5.0047302	3.0087833	-169.10709	-1318.6847	69.462189	-8.8572397	8.8572397	-0.19296999	674.57495	336.51691	338.05801	646.0141	28.560804	566.69446	568.95166	1.5411164	2.2571819	0.49885771	0.50114226	0.95766103	0.042338967	0.84007639	0.84342247	416.31433	1.0901759	0.094296001	3.5964501	2.6050982	1.1043854	375.46875
0	Ic1ccc(NC(=S)C(=O)c2ccccc2)cc1	138.5	11	0.45454547	0.83333331	6	3.1867447	8.0167646	663	24	12	28	48.083687	1.7172745	10	4	0.13793103	12	29	2	4	0.13793103	15	0	12.364609	7.6961522	6.8162789	4.2320509	0	367.20999	18	0	14	0	0	1	1	1	0	1	19	12.957819	9.2507124	8.6647034	6.1161566	0	0.52150291	5.2479277	88	1.7498571	1.0611534	-1.0611534	0.18123785	0.27011409	20.623798	38.388474	40.003525	8.458519	0	0	0	96.009628	61.274521	0	0	0	13.703812	0	0.95078754	0.61404353	0.049212452	0.049212452	0.38595647	0	264.75845	170.98796	13.703812	13.703812	107.47431	0	1.059	-1.062	1.059	-1.062	0.18130311	0.27024481	0.95078754	0.61404353	0.049212452	0.049212452	0.38595647	0	264.75845	170.98796	13.703812	13.703812	107.47431	0	0.18130311	0.27024481	14.409972	6.9632001	4.2666669	13.007555	6.245461	3.8088143	4.5132322	41.45993	17.280069	8.6074543	2	0	0	1	12	44.951431	0	0	5.6825762	194.51511	23.833683	0	3.9567001	0	24.411711	0	0	27.047791	0	0	160.4483	0	104.73078	8.6953201	23.862217	0	0	3.185575	22.427141	158.78867	6.40096	101.97404	61.189999	1.0277728	278.46228	357.28711	3.793	4.2688198	-129.97479	-745.30322	69.155357	-8.8402996	8.8402996	-1.08588	59.07206	10.942332	1.2513978	40.760609	0.1298615	-1.7774165	1.033704	2.7525425	0.6524328	3.4530084	39.509212	4.0809779	-131.30922	-742.46313	65.81601	-9.0136003	9.0136003	-1.01296	0.50278413	6958.7749	4.3532052	4.9686418	-118.86179	-724.58466	79.798073	-8.88095	8.88095	-1.44938	515.68115	238.87202	276.80914	485.34943	30.331743	252.96548	293.97131	37.937103	41.005821	0.46321651	0.53678352	0.94118118	0.058818795	0.49054629	0.57006407	294.2811	1.3664422	0.090252966	3.5764751	1.2398517	1.0744493	268.73438
0	O=[N+]([O-])c1ccc(cc1)C=Cc1ccccc1[N+](=O)[O-]	138.5	11	0.45454547	0.83333331	6	3.3335979	8.3147802	914	28	12	30	50.684467	1.6894822	10	4	0.12903225	12	31	3	5	0.16129032	16	0	10.300923	7.7735028	5.7369113	4.559401	0	270.24399	20	0	14	0	0	0	2	4	0	0	21	14.53517	9.3804693	9.575387	6.5993195	0	0.48464775	5.3923173	98	1.7287371	1.4198573	-1.4198573	0.19591554	0.18194053	36.764713	52.918468	0	0	0	13.399102	0	51.228157	36.764713	0	0	0	67.862099	0	0.68617415	0.60190243	0.26207933	0.31382585	0.39809754	0.051746525	177.67604	155.85497	67.862099	81.2612	103.08228	13.399102	1.423	-1.419	1.423	-1.419	0.19536191	0.18181819	0.68617415	0.60190243	0.26207933	0.31382585	0.39809754	0.051746525	177.67604	155.85497	67.862099	81.2612	103.08228	13.399102	0.19536191	0.18181819	16.371881	7.8520408	4.7647057	10.803572	5.056282	3.0135164	2.7312951	36.715931	13.44407	7.2101011	0	0	0	0	14	0	0	0	0	170.55809	81.2612	0	3.6733999	0	14.171232	0	101.87002	6.37115	0	0	141.14548	35.286369	5.513495	7.5120802	14.171232	0	101.87002	6.37115	5.513495	141.14548	35.286369	0	91.639999	0.80765188	258.93726	334.60455	4.3779998	8.4976425	-156.88588	-902.68384	73.451599	-10.04303	10.04303	-1.4083101	65.378578	6.4915795	-2.1361871	40.280556	0.022255925	-8.0425386	1.3229804	3.441864	0.52235389	13.81934	42.416744	8.7218885	-157.19841	-897.12799	93.556213	-10.04384	10.04384	-1.4696	1.9769995	4397.9272	4.0340939	8.5018187	-143.31381	-880.40649	48.767971	-10.24644	10.24644	-1.50492	483.76151	237.51498	246.24652	320.74945	163.01205	337.98383	349.4238	8.7315369	11.439991	0.49097538	0.50902462	0.66303217	0.33696783	0.69865793	0.72230595	275.55356	1.1317639	0.024240732	3.6689448	1.512176	0.57123399	238.78125
0	[O-][N+](=Nc1ccccc1)c1ccc(N=Nc2ccc([N+]([O-])=Nc3ccccc3)cc2)cc1	138.5	21	0.47619048	0.90909094	11	4.1483769	9.6404009	3866	45	24	50	79.585281	1.5917057	18	6	0.11320755	24	53	3	9	0.16981132	26	0	16.892082	13.392304	9.7708912	7.4641018	0	422.448	32	0	24	0	0	0	6	2	0	0	35	22.175152	16.192024	15.669836	10.898979	0	0.3597711	6.129283	162	1.0701375	1.89494	-1.89494	0.12499444	0.10318154	62.418716	90.176048	0	0	13.399102	0	0	49.019615	127.67667	18.842079	52.773129	0	0	0	0.96765888	0.59934413	0	0.032341126	0.40065587	0.032341126	400.90625	248.31148	0	13.399102	165.99387	13.399102	1.892	-1.8940001	1.892	-1.8940001	0.12526427	0.10348469	0.96765888	0.59934413	0	0.032341126	0.40065587	0.032341126	400.90625	248.31148	0	13.399102	165.99387	13.399102	0.12526427	0.10348469	25.103674	13.185255	8.0332413	16.408052	8.488821	5.1169181	4.3526568	62.446274	24.233727	12.180533	6	0	0	0	18	71.615204	0	0	0	284.55292	45.324932	0	7.9534001	0	7.8481288	0	53.672276	0	66.652031	0	317.57733	0	16.540485	12.06948	7.8481288	66.652031	53.672276	0	16.540485	317.57733	0	0	106.94	0.75065649	414.30536	562.77136	6.6539998	1.3441741	-225.153	-1611.0869	319.01019	-9.5055399	9.5055399	-1.4958301	95.920349	5.4211926	-5.6572523	69.769257	0.048136778	-7.729599	1.1370159	6.7308908	0.61909062	12.813859	75.426506	1.307891	-225.50443	-1607.0465	236.97562	-9.2569799	9.2569799	-1.58016	0.11596209	19434.035	6.7825789	0.54356879	-202.61984	-1579.9235	224.87616	-9.4230604	9.4230604	-1.62261	771.04895	457.2139	313.83505	752.5105	18.538437	865.04871	594.40356	143.37885	270.64511	0.59297651	0.40702352	0.97595686	0.024043139	1.1219115	0.77090251	449.49451	1.041996	0.021504665	7.0726414	1.1707817	1.0371653	405.42188
0	S=C(N)NCc1ccccc1.O=C(O)C1CCC(OC1(C)C)(C)C(O)C(C)C	138.5	8	0.5	1	4	2.7590361	8.3787088	656	39	6	62	93.947769	1.5152866	34	14	0.22580644	6	62	2	14	0.22580644	54	0	18.253141	14.240123	9.9788771	7.3800979	0	410.57898	28	0	21	0	0	0	2	4	0	1	28	21.53517	15.120955	12.88737	8.3852644	0	0.37123233	5.8073549	136	0.0000000143	2.5735302	-2.5735302	0.10314804	0.15103637	111.2962	30.497244	57.24155	0	20.648346	14.708499	0	89.020821	98.769875	0	0	0	13.703812	24.689957	0.83987319	0.49109009	0.083360277	0.16012681	0.50890988	0.076766528	386.82568	226.18446	38.393768	73.75061	234.39185	35.356846	2.572	-2.5710001	2.572	-2.5710001	0.10303266	0.15130299	0.83987319	0.49109009	0.083360277	0.16012681	0.50890988	0.076766528	386.82568	226.18446	38.393768	73.75061	234.39185	35.356846	0.10303266	0.15130299	26.035715	11.4075	8.3456793	23.654018	10.32562	7.5342979	8.7229433	67.938965	41.183037	11.477508	5	0	0	5	19	33.888268	0	0	23.425066	293.08536	27.875124	40.700764	3.1099999	76.293167	8.0299854	41.330753	25.385227	12.007167	0	0	88.215919	37.736813	230.26169	11.50467	34.862103	25.385227	52.217567	9.6542244	32.897186	144.3923	8.0299854	211.8221	136.89999	0.72068805	460.57629	569.70422	3.5669999	8.2018633	-218.9325	-1850.8534	-177.90891	-8.1815701	8.1815701	0.28707001	74.532242	18.588583	-3.4995253	39.548134	0.085310198	3.6916699	0.81391954	7.0039673	3.476903	8.4923258	43.047661	4.8610988	-221.09996	-1807.3451	-122.42784	-8.7293901	8.7293901	0.099940002	0.56773669	9462.7441	4.8007622	9.7445526	-203.76082	-1824.8816	-162.14879	-8.2293396	8.2293396	-0.10151	692.5849	493.39203	199.19289	622.97839	69.606506	1269.0043	512.12488	294.19913	756.87939	0.71239209	0.28760788	0.89949751	0.10050248	1.8322725	0.7394399	473.24713	0.9800849	0.098604962	4.4852643	1.6687112	1.4084369	418.92188
0	Cc1c2CCc2c(C)c(C)c1C	139	5	0.2	0.25	4	2.144737	6.9034352	172	20	6	28	27.586388	0.98522812	16	4	0.13793103	6	29	0	4	0.13793103	23	0	8.4142132	8.4142132	4.7071066	4.7071066	0	160.25999	12	0	12	0	0	0	0	0	0	0	13	8.878315	8.878315	5.6258979	5.6258979	0	0.68129086	4.7004399	66	2.1710496	0.45983499	-0.45983499	0.068825699	0.095917478	68.246178	0	0	0	0	0	0	105.64458	0	0	0	0	0	0	1	0.60753417	0	0	0.39246583	0	173.89075	105.64458	0	0	68.246178	0	0.46399999	-0.458	0.46399999	-0.458	0.068965517	0.096069872	1	0.60753417	0	0	0.39246583	0	173.89075	105.64458	0	0	68.246178	0	0.068965517	0.096069872	8.5917158	2.75	1.0701545	6.9343848	2.1719646	0.83087879	1.2551032	31.788689	17.491312	5.212738	0	0	0	0	12	0	0	0	0	162.50203	0	0	3.01882	0	0	0	0	19.113449	37.736813	0	0	0	133.30406	5.2797999	0	0	0	19.113449	0	37.736813	0	133.30406	0	0.61273426	173.89075	261.54895	4.2793999	0.081006169	-76.143845	-458.07834	29.583521	-8.7869902	8.7869902	0.56304002	37.502007	7.5288296	-0.94561136	23.902189	0.0000646	-0.22849381	-0.16103126	4.1487846	0.22718783	2.0831687	24.847799	0.15711461	-76.356514	-455.32574	17.3855	-9.0491505	9.0491505	0.10869	0.017604847	932.26495	2.4118879	0.041158233	-72.34549	-450.78955	15.56201	-8.9211102	8.9211102	0.44668999	381.43469	258.41385	123.02086	381.43469	0	119.90402	56.343555	135.39297	63.560463	0.67747855	0.32252142	1	0	0.31435007	0.14771481	209.62137	0.84229612	0.076435462	2.1117928	2.0663686	0.58384657	190.26562
0	Clc1ccc(cc1)C1c2ccc3ccccc3c2NC=2CC(C)(C)CC(=O)C=21	139	11	0.45454547	0.83333331	6	3.1669381	9.3725243	1764	53	16	50	67.988907	1.3597782	22	3	0.055555556	17	54	2	3	0.055555556	35	0	16.807209	14.765066	10.110711	8.8396397	0	387.91	28	0	25	1	0	0	1	1	0	0	32	19.465891	16.758783	13.427453	11.456256	0	0.40790597	6	162	1.4662187	1.394658	-1.394658	0.11603886	0.20958677	77.95649	42.653858	8.6190128	8.458519	0	0	0	39.836739	165.11653	0	0	0	13.703812	0	0.96154344	0.61361068	0.038456589	0.038456589	0.38638929	0	342.64114	218.65709	13.703812	13.703812	137.68788	0	1.398	-1.3940001	1.398	-1.3940001	0.11587983	0.20946915	0.96154344	0.61361068	0.038456589	0.038456589	0.38638929	0	342.64114	218.65709	13.703812	13.703812	137.68788	0	0.11587983	0.20946915	19.933594	7.6018324	3.6548443	15.525531	5.862339	2.7986772	3.2505686	62.751446	26.088554	11.406178	1	0	0	1	23	13.566921	0	0	5.6825762	295.87177	21.857622	0	6.7200999	0	23.698362	23.862217	0	6.37115	5.9423227	4.4107962	185.07838	37.736813	108.55742	11.62537	23.862217	0	0	16.724268	29.414034	214.16866	5.6876111	105.80067	29.1	0.72445381	356.34497	535.45166	6.2379999	5.7807946	-190.98387	-1569.9498	30.504419	-8.1242704	8.1242704	-0.59434003	85.234222	7.8097167	-0.245928	66.343536	0.043790985	-2.37871	0.076811597	9.5211792	0.23254849	1.4391848	66.58947	5.706986	-190.36729	-1555.1244	39.781559	-8.2480602	8.2480602	-0.69700998	0.64247751	6349.7002	4.0458627	4.7818499	-176.63872	-1542.8871	18.9242	-8.2721004	8.2721004	-0.68541002	633.37207	357.7829	275.58917	610.07245	23.299599	500.18048	384.17133	82.193703	116.00916	0.5648858	0.4351142	0.96321338	0.03678659	0.78971034	0.6065492	395.96066	1.0137711	0.15562902	3.1286833	2.597739	1.2342607	382.64062
0	O=C1C=2CNN(C)C=2N=CC1=C(O)OCC	139	9	0.44444445	0.80000001	5	2.8281348	7.7011905	424	25	0	29	50.046677	1.7257475	13	5	0.16666667	0	30	4	6	0.2	26	0	9.1497011	6.4915638	4.9996519	2.3493352	1	223.23199	16	0	10	0	0	0	3	3	0	0	17	11.706742	7.0080719	7.6470656	2.8569367	0	0.56510133	5.0874629	82	2.0059028	1.6750216	-1.6750216	0.13097484	0.20291087	87.300018	32.164532	19.809576	23.167019	10.324173	0	0	18.747677	0	0	0	9.5579309	13.566921	10.271297	0.80560899	0.23184396	0.14848728	0.19439104	0.76815605	0.04590375	181.18881	52.143826	33.396149	43.720322	172.76532	10.324173	1.674	-1.675	1.674	-1.675	0.13082437	0.20298508	0.80560899	0.23184396	0.14848728	0.19439104	0.76815605	0.04590375	181.18881	52.143826	33.396149	43.720322	172.76532	10.324173	0.13082437	0.20298508	12.456747	5.1041665	2.3397613	9.5673075	3.8450861	1.7370812	2.2991951	31.97431	19.725691	5.6684079	4	0	0	3	7	5.6825762	0	0	0	130.38248	36.861336	36.554882	0.1076	17.888229	8.6894026	52.076462	64.75106	0	65.683067	0	0	0	33.326015	5.7571502	34.862103	19.787321	43.273457	16.000351	0	0	45.053448	83.437561	74.160004	0.79220802	224.90913	281.78458	-0.207	4.7493505	-131.79164	-750.08582	-33.170551	-8.4453897	8.4453897	-1.03862	44.280972	26.164761	-5.5300198	21.271933	0.062531404	-3.4124396	-0.53908724	1.5427139	1.753803	-4.2218804	26.801952	4.8854823	-132.24669	-745.55817	-61.6539	-8.6158199	8.6158199	-1.07706	0.15454198	2233.9102	3.1634037	3.9203072	-119.32858	-731.05298	-63.318699	-8.4626598	8.4626598	-1.0960701	438.40598	354.91025	83.49572	364.75815	73.64782	594.11975	139.85533	271.41452	454.26443	0.80954701	0.19045296	0.83200997	0.16799	1.3551817	0.31900871	240.56421	1.0711387	0.019693635	3.498225	1.5244336	0.49091998	208.40625
0	O=C(O)C1C=C(C)c2ccccc21	139	6	0.5	1	3	2.374434	7.1226959	223	19	6	23	30.768896	1.3377781	10	3	0.125	6	24	2	3	0.125	16	0	7.3195634	6.4641018	4.2044401	3.7767091	0	174.19899	13	0	11	0	0	0	0	2	0	0	14	9.4222851	7.4222851	6.1983771	5.0436769	0	0.64772749	4.8073549	68	2.1073833	1.0191405	-1.0191405	0.26582277	0.32436872	17.061544	21.326929	0	0	10.324173	14.708499	0	25.373297	61.274521	0	0	0	13.566921	7.7675405	0.72948539	0.62998903	0.12446928	0.27051464	0.37001097	0.14604534	125.03629	107.98228	21.334461	46.367134	63.421146	25.032671	1.02	-1.0190001	1.02	-1.0190001	0.26568627	0.32482827	0.72948539	0.62998903	0.12446928	0.27051464	0.37001097	0.14604534	125.03629	107.98228	21.334461	46.367134	63.421146	25.032671	0.26568627	0.32482827	9.5510206	3.6300001	1.6460905	6.7601585	2.4868608	1.0966434	1.293198	27.631929	11.89007	5.0313997	2	0	0	2	10	0	0	0	0	117.28508	14.708499	27.133842	2.2716999	0	7.7454643	23.862217	25.385227	6.37115	0	4.4107962	91.401497	0	33.326015	5.0469799	23.862217	0	25.385227	10.781946	3.185575	88.215919	7.7454643	33.326015	37.299999	0.72306013	171.40343	240.9191	2.0339999	4.3588614	-94.804504	-496.87659	-42.420712	-9.1766596	9.1766596	-0.38409999	29.356573	15.852747	0.075080507	17.15225	0.001801636	-3.9810617	-0.84337336	2.3736942	0.17878568	-5.1805477	17.077171	4.2404294	-95.043205	-494.27664	-50.148918	-9.1203403	9.1203403	-0.52995998	0.66656631	1072.4518	2.4812245	4.1977515	-88.656548	-486.97113	-51.984329	-9.2832499	9.2832499	-0.47497001	365.64148	197.31108	168.33041	274.96753	90.67395	201.25729	171.52869	28.980659	29.728603	0.53962988	0.46037012	0.75201404	0.24798594	0.55042249	0.46911713	197.56233	0.97616106	0.0857521	2.0232911	1.9253017	0.5924896	178.45312
0	Clc1ccc(OCC(=O)Nc2sc3ccccc3[nH0]2)cc1	139	13	0.46153846	0.85714287	7	3.4893532	8.4384117	1091	27	15	32	59.342892	1.8544654	11	5	0.14705883	16	34	1	5	0.14705883	17	0	12.448257	8.3259087	7.4380994	4.0022707	0	318.784	21	0	15	1	0	0	2	2	0	1	23	14.656489	9.828063	10.20351	5.6910715	0	0.48250595	5.523562	108	1.3413515	1.6592784	-1.6592784	0.15184066	0.20205849	4.5197463	70.978554	14.951293	8.6190128	19.760618	12.949531	0	65.459122	66.346657	0	0	5.6825762	13.566921	2.6406472	0.80873859	0.53838724	0.076679811	0.19126143	0.46161276	0.11458161	230.87439	153.69592	21.890144	54.600292	131.77876	32.710148	1.658	-1.659	1.658	-1.659	0.15199035	0.20192887	0.80873859	0.53838724	0.076679811	0.19126143	0.46161276	0.11458161	230.87439	153.69592	21.890144	54.600292	131.77876	32.710148	0.15199035	0.20192887	15.879017	7.5130072	4.4875345	12.91165	6.0415211	3.5779097	3.7145717	42.618725	19.579277	8.6011419	2	0	0	1	13	19.249496	0	0	5.6825762	206.57335	43.777981	0	3.9935	10.999887	40.055065	23.862217	20.926258	0	0	0	147.53601	0	76.170509	8.5536699	23.862217	27.785418	0	5.2434282	24.902031	141.14548	26.185041	70.426331	51.220001	0.84077853	285.47467	379.15335	3.862	1.0810602	-160.15092	-970.04388	10.99243	-8.8929501	8.8929501	-0.57299	56.707993	17.023024	-2.4984665	33.908482	0.037159819	-2.9956813	-0.38525644	3.2502019	0.41475496	2.8743827	36.406948	1.569463	-161.04979	-966.0296	-7.2691898	-8.9385796	8.9385796	-0.65091002	0.27719516	5723.5391	4.2372499	1.0960119	-145.685	-943.28424	7.9286399	-9.0400105	9.0400105	-0.78411001	542.24115	286.30368	255.93745	457.94977	84.291374	474.69153	424.60022	30.366243	50.091293	0.52800065	0.47199932	0.84455001	0.15544997	0.8754251	0.78304684	306.84293	1.1414443	0.097272292	3.9678111	1.490851	1.237501	279.28125
0	Clc1ccccc1C=C(C#N)c1sc2ccccc2[nH0]1	139	10	0.5	1	5	3.1339345	8.3483877	825	29	15	29	46.352123	1.5983491	9	3	0.096774191	16	31	1	4	0.12903225	13	1	11.949218	8.6961527	7.1945629	4.7320509	0	296.78101	20	0	16	1	0	0	2	0	0	1	22	13.949383	10.53517	9.7751884	6.857738	0	0.49991596	5.4594316	104	1.5693735	1.0590162	-1.0590162	0.17608279	0.24393219	13.195359	47.296566	20.299505	19.760618	0	0	0	43.157852	103.11137	0	17.742489	0	5.6825762	0	0.97897261	0.6279245	0.021027394	0.021027394	0.37207553	0	264.56375	169.69429	5.6825762	5.6825762	100.55205	0	1.058	-1.059	1.058	-1.059	0.17580341	0.24362606	0.97897261	0.6279245	0.021027394	0.021027394	0.37207553	0	264.56375	169.69429	5.6825762	5.6825762	100.55205	0	0.17580341	0.24362606	14.917356	6.8400002	3.4425001	11.135771	5.0208797	2.4959564	2.795568	41.441135	14.518863	8.5139084	2	0	0	0	16	23.425066	0	0	0	225.03995	15.375164	0	5.040184	0	16.78553	0	47.661102	4.115149	0	0	150.72159	17.643185	70.426331	8.4896002	0	47.844887	0	20.716896	9.5761089	141.14548	17.643185	70.426331	36.68	0.80091071	270.24634	370.55441	4.8000002	3.5390997	-136.67264	-855.49872	125.66863	-9.0032101	9.0032101	-0.85152	50.636799	6.0401788	0.29374367	30.92415	0.00810375	-1.4771833	-0.68560481	3.5357649	0.26194447	10.814206	30.630407	4.1639409	-137.36324	-853.74792	105.75217	-9.2681503	9.2681503	-0.93615001	0.43319905	3041.0249	3.2010462	4.2421818	-123.94973	-831.69318	131.3427	-9.3220196	9.3220196	-1.11876	499.55225	249.91068	249.64159	493.18433	6.367928	264.40549	264.37045	0.26908296	0.035048205	0.50026935	0.49973068	0.98725271	0.012747271	0.52928495	0.5292148	297.0473	1.1166363	0.18264562	2.8400316	1.9166378	1.2137461	265.78125
0	O=C(C=CNc1ccc(C)cc1)c1ccc2CCCCc2c1	139	14	0.5	1	7	3.5484505	8.5729589	1241	31	12	43	54.652157	1.2709804	21	5	0.11111111	12	45	2	6	0.13333334	31	0	12.932828	12.02458	7.8813157	7.1385164	0	291.39398	22	0	20	0	0	0	1	1	0	0	24	15.363597	13.656489	10.720346	9.2347479	0	0.46637034	5.5849624	112	1.3463384	1.2566636	-1.2566636	0.14879537	0.22857966	55.827335	38.388474	8.6190128	8.458519	0	0	0	123.73554	51.228157	0	0	0	13.703812	0	0.95431465	0.62897378	0.045685336	0.045685336	0.37102622	0	286.25705	188.66751	13.703812	13.703812	111.29334	0	1.256	-1.256	1.256	-1.256	0.14888535	0.22850318	0.95431465	0.62897378	0.045685336	0.045685336	0.37102622	0	286.25705	188.66751	13.703812	13.703812	111.29334	0	0.14888535	0.22850318	16.84375	8.203125	4.75	12.302628	5.8943653	3.372776	3.2961903	51.104652	24.575348	9.1018658	1	0	0	1	18	13.566921	0	0	5.6825762	248.24405	15.158071	0	4.68226	0	23.698362	0	0	36.604515	37.736813	0	158.35983	37.736813	36.082764	9.1356201	23.862217	0	0	12.7423	20.767498	233.83345	5.6876111	33.326015	29.1	0.66688877	299.96085	436.9454	4.5050001	2.16711	-146.44315	-1007.3441	4.9902701	-8.2623301	8.2623301	-0.35257	64.339485	9.470974	-0.57373673	50.025497	0.054905094	-0.62134695	0.75505465	4.1790357	1.1917454	-0.14598067	50.599232	2.0083716	-146.69714	-995.43036	19.575199	-8.3770905	8.3770905	-0.40141001	0.52591604	6776.1978	4.8222837	1.8795111	-136.55676	-989.82513	3.4243	-8.1247902	8.1247902	-0.45997	587.2406	364.17722	223.06342	567.02789	20.212742	457.40656	280.16763	141.11378	177.23892	0.62014991	0.37985012	0.96558017	0.034419864	0.77890825	0.47709173	340.43433	0.95666438	0.015902834	5.2220111	1.4182056	0.65852922	304.59375
0	FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1ccccc1C(=O)O	139	12	0.5	1	6	3.3962727	9.2391253	1836	43	12	38	74.370857	1.9571277	11	6	0.15000001	12	40	4	7	0.175	24	0	13.435397	9.1961527	7.5048695	4.7380338	0	376.29398	27	0	17	0	3	0	4	3	0	0	29	19.604084	10.905413	12.786713	6.7550015	0	0.40063059	5.8579812	142	1.6716285	2.5263662	-2.5263662	0.17343713	0.12961334	6.6995511	47.296566	0	22.018116	10.324173	14.708499	21.995033	49.019615	61.274521	0	58.44334	0	27.133842	7.7675405	0.7492075	0.6233573	0.10683634	0.25079247	0.3766427	0.14395614	244.75171	203.63885	34.901382	81.929085	123.04194	47.027706	2.5280001	-2.5239999	2.5280001	-2.5239999	0.1732595	0.12955625	0.7492075	0.6233573	0.10683634	0.25079247	0.3766427	0.14395614	244.75171	203.63885	34.901382	81.929085	123.04194	47.027706	0.1732595	0.12955625	21.702734	9.212018	5.1358023	15.220007	6.3646884	3.5091386	3.5878003	45.731724	20.190277	8.9228573	5	0	0	3	14	32.409	0	0	9.4210396	189.25639	54.456234	27.133842	3.1178	3.0017917	44.165489	23.862217	25.385227	27.047791	33.326015	0	158.78867	0	50.393833	9.1877003	47.724434	78.206352	36.146534	3.185575	23.401724	158.78867	18.517742	0	94.360001	0.88775814	326.68079	423.86993	3.5067599	2.3105552	-241.49806	-1565.4305	-102.06081	-9.1367197	9.1367197	-1.67553	93.239136	29.060234	2.2195921	47.913792	0.089789189	-6.1591196	0.54980946	4.5337963	1.4889961	11.091717	45.694202	1.1486953	-241.10754	-1554.7644	-139.51144	-9.60674	9.60674	-1.63298	0.30202591	6249.5146	4.0752993	2.5075715	-218.21288	-1515.5182	-132.31673	-9.1195602	9.1195602	-1.891	568.44769	243.16219	325.28549	457.4122	111.03547	614.71405	821.02057	82.123291	206.30653	0.42776531	0.57223469	0.80466896	0.19533102	1.0813907	1.4443203	339.78821	1.240551	0.015847491	4.020205	2.024503	0.50609082	303.32812
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1occc1)c1ccc([N+](=O)[O-])cc1	139	12	0.5	1	6	3.4054239	9.558795	2309	50	22	42	75.367737	1.7944698	12	6	0.13333334	22	45	2	6	0.13333334	21	0	15.905113	10.928204	10.005148	5.9373927	0	424.38901	30	0	20	0	0	0	2	7	0	1	33	21.302753	13.104083	14.391884	8.5244045	0	0.37824166	6.044394	162	1.543157	2.9584186	-2.9584186	0.11403168	0.15759012	51.228157	69.452164	4.2653861	8.458519	0	34.500744	4.1846013	49.019615	54.162773	0	0	0	47.497971	40.422638	0.6514082	0.52617538	0.24207711	0.3485918	0.47382459	0.10651469	236.58661	191.103	87.920609	126.60595	172.08957	38.685345	2.96	-2.957	2.96	-2.957	0.11385135	0.15759215	0.6514082	0.52617538	0.24207711	0.3485918	0.47382459	0.10651469	236.58661	191.103	87.920609	126.60595	172.08957	38.685345	0.11385135	0.15759215	23.168043	9.8680553	4.8595042	16.532173	6.9531651	3.3934948	3.8316975	53.915516	25.640484	10.69781	4	0	0	0	16	56.468704	0	0	0	210.55769	87.624626	0	3.9066	0	80.541512	6.8792672	50.935009	32.067783	22.342936	0	222.61586	0	2.7567475	10.26277	98.360985	19.596598	54.036476	8.2055683	11.391144	213.98146	5.6876111	6.8792672	136.2	0.87037063	363.19257	487.59573	3.0480001	5.6360044	-241.40237	-1770.2085	34.836128	-9.9014997	9.9014997	-1.89504	57.180683	13.009006	-5.5014453	36.107002	0.076112829	-18.26111	-0.50910729	4.552319	0.93560535	3.9453521	41.608444	6.3913798	-243.26224	-1748.165	124.88743	-9.70893	9.70893	-1.9894	1.9263941	7592.8467	4.229804	5.8177438	-221.65797	-1722.0294	1.51916	-9.8485804	9.8485804	-1.87647	625.28497	326.70517	298.57983	441.03983	184.24518	967.0473	882.90051	28.125343	84.146759	0.52249002	0.47750998	0.70534205	0.29465792	1.5465704	1.411997	387.84067	1.1947258	0.063889548	3.5608306	2.6608462	0.90004909	355.21875
0	O=C(OC)c1cc2ccccc2c(OC(=O)c2ccccc2C)c1C(=O)OC	139	11	0.45454547	0.83333331	6	3.2136633	9.3781929	1857	49	16	46	65.407928	1.4219115	18	10	0.20833333	17	48	3	10	0.20833333	28	0	15.645642	13.196153	8.477416	6.2320509	0	378.38	28	0	22	0	0	0	0	6	0	0	30	20.258783	15.137464	13.472764	8.6935062	0	0.38983503	5.9068904	144	1.8486698	2.2673604	-2.2673604	0.13189778	0.13881382	67.208549	68.397873	8.458519	0	0	44.125496	0	47.674564	85.784325	0	0	0	43.204517	5.0075121	0.75034559	0.49118653	0.13035163	0.24965443	0.50881344	0.1193028	277.52383	181.67093	48.212032	92.337532	188.19044	44.125496	2.2679999	-2.2690001	2.2679999	-2.2690001	0.13183421	0.13882768	0.75034559	0.49118653	0.13035163	0.24965443	0.50881344	0.1193028	277.52383	181.67093	48.212032	92.337532	188.19044	44.125496	0.13183421	0.13882768	22.68	10.346939	5.0237813	16.039499	7.2158093	3.4687417	4.1334991	55.534275	28.299726	10.412969	3	0	0	0	18	40.700764	0	0	0	256.25299	60.095287	0	3.9406199	10.999887	23.236393	21.999775	0	84.328949	70.767738	0	163.93459	0	38.569443	10.27645	93.586426	10.999887	0	17.985727	5.1459289	158.78867	23.236393	104.09375	78.900002	0.75986516	369.86136	497.95676	4.9320002	3.9992774	-216.20006	-1653.3445	-157.54546	-9.16994	9.16994	-1.00515	100.52606	12.661589	-2.1469646	57.861755	0.27990058	-1.6259626	0.91466254	5.8637323	0.37100098	22.944424	60.00872	4.3507972	-216.77081	-1631.7721	-164.57642	-9.05128	9.05128	-1.0266	0.3007943	5396.2798	3.7764447	3.9027534	-201.41544	-1628.3259	-164.61559	-9.2370701	9.2370701	-1.0467	603.6427	373.17111	230.47162	526.19122	77.451477	846.35211	522.94012	142.69949	323.41199	0.61819863	0.38180137	0.87169319	0.12830682	1.4020745	0.86630732	389.62051	1.0702872	0.083864041	3.429915	2.5029552	0.99327904	353.53125
0	Clc1ccc(C=C(C#N)c2sc(N=Nc3ccc(F)cc3)c([nH0]2)C)c(Cl)c1	139	16	0.5	1	8	3.7027876	9.1922712	2094	39	17	38	70.656876	1.8593915	11	6	0.15000001	17	40	2	8	0.2	20	1	16.278152	10.618802	9.2524061	5.3867512	0	417.29498	27	0	19	2	1	0	4	0	0	1	29	19.38854	12.560114	12.956729	7.5680814	0	0.40063059	5.8579812	138	1.4561841	1.4258673	-1.4258673	0.14355901	0.18327224	30.511263	58.406342	29.320351	0	19.760618	0	0	106.74055	71.4188	0	36.584568	11.908636	5.6825762	0	0.89914006	0.62736696	0.047500975	0.10085993	0.37263304	0.05335895	332.98187	232.33513	17.591211	37.35183	137.99858	19.760618	1.425	-1.424	1.425	-1.424	0.14385965	0.18328652	0.89914006	0.62736696	0.047500975	0.10085993	0.37263304	0.05335895	332.98187	232.33513	17.591211	37.35183	137.99858	19.760618	0.14385965	0.18328652	21.702734	10.15625	5.9903998	17.128685	7.9380021	4.648212	5.0358348	52.991722	19.648277	10.925544	4	0	0	0	19	42.267143	0	0	0	289.48648	30.750328	0	7.7009039	0	16.78553	0	47.661102	6.8718963	33.326015	0	142.81009	17.643185	161.54742	10.87	0	96.131012	0	23.473642	22.994127	123.50229	17.643185	142.90099	61.400002	0.86749965	370.33371	481.03186	6.4109998	1.9484175	-209.66162	-1322.9022	125.69585	-9.1667204	9.1667204	-1.59424	57.770782	5.7737403	-2.1250315	37.950062	0.019131303	-2.4911432	-0.3115187	4.2278833	0.15397297	10.111484	40.075092	3.0566952	-209.32326	-1318.4193	92.675652	-9.4163399	9.4163399	-1.70837	0.28509009	12560.383	5.4863038	3.1762738	-187.54295	-1284.8903	145.36171	-9.5585699	9.5585699	-1.80215	662.84479	298.79303	364.05176	583.07306	79.771774	425.78009	518.40973	65.258713	92.629616	0.45077375	0.54922622	0.87965244	0.12034758	0.64235258	0.78209817	395.56134	1.1596057	0.036282353	5.1991959	1.4047828	0.99033904	359.85938
0	FC(F)(F)C(=O)C(=NNc1ccc(C)cc1C)C(=O)OCC	139	11	0.45454547	0.83333331	6	3.2299035	8.6423445	1096	32	6	37	69.333672	1.873883	15	10	0.27027026	6	37	3	11	0.2972973	28	0	12.245009	8.9391575	6.3603487	4.1951408	1	316.27899	22	0	14	0	3	0	2	3	0	0	22	16.913849	9.7925291	10.162921	5.2834754	0	0.43949699	5.4594316	106	2.6522613	2.0575643	-2.0575643	0.22221322	0.15087914	45.088024	36.278225	0	8.6190128	6.6995511	8.458519	23.754002	70.706474	26.718348	0	49.022301	0	27.133842	2.503756	0.77523375	0.57736093	0.097178169	0.22476624	0.42263907	0.12758806	236.43239	176.08472	29.637598	68.549667	128.89734	38.912071	2.0580001	-2.0569999	2.0580001	-2.0569999	0.22206025	0.15070491	0.77523375	0.57736093	0.097178169	0.22476624	0.42263907	0.12758806	236.43239	176.08472	29.637598	68.549667	128.89734	38.912071	0.22206025	0.15070491	20.045454	8.7408953	6.2040815	15.25226	6.5575585	4.6068883	4.5462542	40.918896	24.499105	7.5282364	3	0	0	1	13	36.554882	0	0	9.4210396	206.8978	39.069878	0	2.7658401	0	41.837566	58.724319	20.926258	6.37115	16.663008	0	52.929554	0	147.61513	7.4668698	58.724319	61.543346	7.7595162	6.37115	20.644976	52.929554	37.116081	99.978043	67.760002	0.85095322	304.98206	371.67612	3.00176	4.3920774	-209.41827	-1265.975	-214.87799	-8.9420099	8.9420099	-0.88466001	53.915443	10.723097	1.2131292	33.87878	0.044167839	-0.93215513	0.33699405	2.5117297	2.1730561	6.4206748	32.665649	3.7851725	-209.0663	-1255.344	-211.29518	-9.1157799	9.1157799	-1.05923	0.49505329	4490.6255	3.7680638	4.1160884	-191.51353	-1232.7574	-222.60132	-8.9232397	8.9232397	-1.03689	548.95801	282.17865	266.77936	477.60019	71.35778	580.72363	548.76514	15.399295	31.958527	0.51402593	0.48597407	0.87001228	0.12998769	1.0578654	0.99964863	318.52881	1.1569419	0.028543323	3.9143615	1.8297999	0.66132236	273.375
0	O=[N+]([O-])c1ccc(OC(=O)c2ccccc2)cc1	139	11	0.45454547	0.83333331	6	3.2419651	8.0024271	680	24	12	27	43.746922	1.6202563	9	4	0.14285715	12	28	2	4	0.14285715	14	0	9.2763596	7.1961522	5.1831784	3.9820509	0	243.21799	18	0	13	0	0	0	1	4	0	0	19	12.957819	8.6733618	8.6647034	5.7828231	0	0.52150291	5.2479277	88	1.7109121	1.3802276	-1.3802276	0.21646298	0.19847752	26.718348	50.875027	0	0	0	21.408051	0	49.019615	36.764713	0	0	0	50.001724	0	0.69585353	0.578336	0.21296589	0.30414644	0.421664	0.091180548	163.3777	135.78606	50.001724	71.409775	99.001427	21.408051	1.3839999	-1.381	1.3839999	-1.381	0.21604046	0.19840695	0.69585353	0.578336	0.21296589	0.30414644	0.421664	0.091180548	163.3777	135.78606	50.001724	71.409775	99.001427	21.408051	0.21604046	0.19840695	14.409972	6.9632001	4.2666669	9.586792	4.5096192	2.7084799	2.4018211	33.189137	13.968863	6.5163264	1	0	0	0	11	13.566921	0	0	0	148.51303	66.301376	0	2.8139999	10.999887	14.83108	0	50.935009	27.047791	0	0	158.78867	0	8.0001755	6.4496899	30.947832	10.999887	50.935009	8.4290028	2.7567475	158.78867	7.7454643	0	72.120003	0.80001909	234.78748	304.01526	3.4360001	7.3881655	-141.90775	-778.50787	-13.82916	-10.31945	10.31945	-1.19587	57.49593	9.2480364	-3.3037422	38.266174	0.019837148	-3.4866495	1.3217841	3.2329905	0.12128692	5.4071064	41.56992	7.5107465	-142.22667	-772.3421	-5.27633	-10.00636	10.00636	-1.34153	1.2561417	3482.6033	3.7840264	7.3109789	-130.60294	-759.08179	-28.85976	-10.36469	10.36469	-1.219	451.74014	235.62061	216.11952	335.91382	115.82632	326.09891	298.46106	19.501081	27.637854	0.52158439	0.47841561	0.74359965	0.25640035	0.72187281	0.66069192	249.00203	1.1260092	0.068382204	3.6870196	1.0667257	0.96415526	216
0	Clc1[nH0]c(N)[nH0]c(CC)c1C	139	5	0.40000001	0.66666669	3	2.2090006	6.6298118	146	15	6	21	34.613014	1.6482387	10	4	0.19047619	6	21	0	4	0.19047619	15	0	7.3127775	4.7071066	3.8107092	2.0606601	0	171.631	11	0	7	1	0	0	3	0	0	0	11	8.4307213	5.0165076	5.1470656	2.3593719	0	0.68403846	4.4594316	52	2.5561187	0.86778921	-0.86778921	0.23087749	0.31172463	36.331627	6.6995511	26.248783	0	15.681574	0	0	27.44899	48.329624	0	0	11.365152	6.6511192	0	0.81148738	0.52470779	0.10078671	0.18851264	0.47529221	0.087725937	145.05858	93.794884	18.016272	33.697845	84.96154	15.681574	0.86799997	-0.86900002	0.86799997	-0.86900002	0.23041475	0.31185269	0.89921331	0.52470779	0.10078671	0.10078671	0.47529221	0	160.74016	93.794884	18.016272	18.016272	84.96154	0	0.23041475	0.31185269	9.090909	3.5999999	1.9753087	8.0634632	3.1512535	1.7088202	2.3100014	24.46793	13.33207	4.5298076	2	0	0	1	5	11.365152	0	0	17.742489	106.41588	31.391884	0	1.60929	32.897186	33.57106	0	0	5.9423227	18.868406	0	3.0717793	0	107.69977	4.59094	0	33.57106	0	5.9423227	4.9708719	51.765594	0	105.80067	51.799999	0.79964632	178.75642	214.63364	1.25	1.9374406	-87.962257	-424.37448	24.371811	-9.0754004	9.0754004	-0.13333	20.786829	8.8576298	-4.70784	12.969366	0.025858998	-0.80690467	0.26566148	1.2392954	0.62474799	-2.5709829	17.677206	2.1295016	-87.318146	-422.18881	4.5493398	-9.6164398	9.6164398	-0.56164998	0.37481186	1022.3365	2.4406137	1.5219803	-77.518547	-410.32281	4.0919299	-8.9871998	8.9871998	-0.38394001	355.18961	216.74969	138.43993	309.03989	46.149731	188.13873	120.30429	78.309769	67.834442	0.61023659	0.38976341	0.87007016	0.12992984	0.52968532	0.33870441	192.75395	1.0566988	0.10181476	2.0876617	1.6943116	0.66614002	162.42188
0	O=[N+]([O-])c1ccc(COC(=O)c2ccccc2)c([N+](=O)[O-])c1	139	12	0.5	1	6	3.372936	8.6132164	1144	32	12	32	55.967976	1.7489992	10	6	0.18181819	12	33	3	6	0.18181819	18	0	11.169826	7.8259091	6.1267047	4.2522707	0	302.242	22	0	14	0	0	0	2	6	0	0	23	16.11252	9.2507124	10.486071	6.0244045	0	0.4530769	5.523562	108	1.8284078	1.9240053	-1.9240053	0.15286666	0.15929958	14.463444	80.124664	0	0	0	28.107601	0	36.764713	36.764713	0	0	0	81.429016	2.503756	0.60008132	0.56204802	0.29959095	0.39991868	0.43795198	0.10032771	168.11754	157.4622	83.93277	112.04037	122.69571	28.107601	1.927	-1.9220001	1.927	-1.9220001	0.15256876	0.15920916	0.60008132	0.56204802	0.29959095	0.39991868	0.43795198	0.10032771	168.11754	157.4622	83.93277	112.04037	122.69571	28.107601	0.15256876	0.15920916	18.340265	8.7408953	5.2631578	12.535757	5.8559422	3.4749703	3.3367577	38.319931	16.318069	7.4952693	1	0	0	0	13	13.566921	0	0	0	160.99957	98.473457	0	3.1264	0	21.916697	10.999887	101.87002	30.233366	0	0	141.14548	0	26.439754	7.5517302	49.033337	0	101.87002	6.37115	5.513495	162.07173	7.7454643	0	117.94	0.85779774	280.1579	352.34647	3.54	4.0488901	-184.69441	-1126.6925	-16.88059	-10.1378	10.1378	-1.90134	59.52013	9.1945353	-8.4938602	38.497242	0.015806599	-5.9394712	1.7497429	3.8031917	0.76224995	6.2596126	46.9911	4.0701876	-185.14694	-1116.2355	10.3602	-9.8306103	9.8306103	-2.0715301	1.0745332	4438.0137	3.8319242	4.1078196	-168.79602	-1099.4591	-38.522121	-10.20849	10.20849	-1.93247	497.13571	233.03906	264.09665	310.12201	187.0137	449.06628	507.59378	31.05759	58.527493	0.46876347	0.53123653	0.62381762	0.37618241	0.9033072	1.0210366	292.39633	1.1763965	0.063301936	3.606204	1.5355871	0.90731645	256.92188
0	O=C1OC2c3ccccc3CCC2CC1	139.2	7	0.42857143	0.75	4	2.5772843	7.5332494	330	24	6	29	37.472763	1.2921642	14	0	0	6	31	1	0	0	24	0	8.609025	7.7925286	5.6169128	4.9729619	1	202.25299	15	0	13	0	0	0	0	2	0	0	17	10.250712	8.5436058	7.3433366	5.9494896	0	0.61261392	5.0874629	82	1.7518177	0.98353636	-0.98353636	0.26713726	0.31199867	47.089787	26.231859	0	0	0	14.708499	0	30.521019	49.019615	0	0	0	13.566921	2.503756	0.83239526	0.52064121	0.087511159	0.16760473	0.47935879	0.08009357	152.86227	95.611313	16.070677	30.779177	88.030144	14.708499	0.98400003	-0.98400003	0.98400003	-0.98400003	0.26727644	0.31199187	0.83239526	0.52064121	0.087511159	0.16760473	0.47935879	0.08009357	152.86227	95.611313	16.070677	30.779177	88.030144	14.708499	0.26727644	0.31199187	10.173011	4.1076388	1.8512397	8.0401917	3.1870768	1.4147507	1.7083141	33.819103	18.178898	5.8426709	1	0	0	0	12	13.566921	0	0	0	141.55209	17.212255	0	2.7225699	0	7.7454643	34.862103	0	10.781946	18.868406	0	70.572739	63.073864	0	5.6430998	34.862103	0	4.4107962	12.839799	0	146.04636	7.7454643	0	26.299999	0.71235347	183.64146	283.92224	2.7809999	4.6776643	-108.34969	-653.31818	-72.046432	-9.4579	9.4579	0.24243	36.100403	5.6549611	-0.2468981	30.048729	0.10996121	-2.6603665	0.15887111	3.238924	0.058785714	-3.1110423	30.295628	4.1403694	-108.62087	-648.33868	-64.558289	-9.4468403	9.4468403	-0.02923	0.80946022	1534.0284	2.7540336	4.3731909	-101.63626	-641.47479	-68.331451	-9.5244703	9.5244703	0.16159	398.09497	264.03271	134.06224	338.88565	59.209305	259.8082	131.91725	129.97046	127.89094	0.66324055	0.33675948	0.85126841	0.14873162	0.65262866	0.33137131	220.90584	0.97244322	0.069835111	2.5045173	1.6413548	0.66185206	207.98438
0	O=C1CCC2(C)C(CCC3C2CCC2(C)CCCC32O)C1	139.5	9	0.44444445	0.80000001	5	2.8677435	8.5200586	778	46	0	51	59.37635	1.1642421	30	3	0.055555556	0	54	1	3	0.055555556	53	0	13.658581	12.803119	9.131403	8.7036724	0	290.44699	21	0	19	0	0	0	0	2	0	0	24	14.880469	12.880469	9.8904123	8.8130617	0	0.49641782	5.5849624	128	1.6741583	1.24412	-1.24412	0.16895042	0.31166673	141.09882	0	8.458519	0	10.324173	0	0	69.610504	37.495354	0	0	0	13.566921	7.7675405	0.89019692	0.44547552	0.0739953	0.10980311	0.55452448	0.035807807	256.66321	128.44032	21.334461	31.658634	159.88152	10.324173	1.245	-1.244	1.245	-1.244	0.16867469	0.3118971	0.89019692	0.44547552	0.0739953	0.10980311	0.55452448	0.035807807	256.66321	128.44032	21.334461	31.658634	159.88152	10.324173	0.16867469	0.3118971	14.583333	4.5124998	1.8	13.946984	4.3055582	1.7143925	2.8595026	55.047791	33.754211	8.334137	2	0	0	1	18	13.566921	0	0	0	223.52747	8.458519	13.566921	4.1032	25.385227	5.6876111	23.862217	0	13.232388	0	0	0	188.68405	66.652031	8.2810802	23.862217	25.385227	13.232388	0	0	188.68405	5.6876111	66.652031	37.299999	0.67207092	288.32184	432.16718	3.875	4.4189162	-151.27666	-1298.1722	-119.85621	-10.01682	10.01682	1.10771	369.04883	242.14011	-1.7416	69.472244	0.29406586	-2.474016	1.9063863	29.855148	0.087134466	25.778427	71.134338	2.4713895	-151.75029	-1250.0759	-75.517281	-10.5768	10.5768	0.69076002	0.77553445	3249.7825	3.3449812	2.5254924	-143.24997	-1258.9341	-125.36981	-10.51913	10.51913	0.78815001	495.57153	385.6301	109.94141	430.151	65.420532	480.1095	136.76711	275.68869	343.34238	0.77815229	0.22184771	0.86798972	0.13201027	0.96879959	0.27597857	316.78714	0.9316197	0.15496178	2.9727185	1.5388727	1.1702161	311.76562
0	O=C1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)O)C4(C)CCC32)C1	139.5	14	0.5	1	7	3.4454384	9.2066469	1772	53	0	65	77.238678	1.1882873	38	8	0.11764706	0	68	2	8	0.11764706	66	0	17.505987	16.242277	11.489411	10.857555	0	374.565	27	0	24	0	0	0	0	3	0	0	30	19.396976	16.396976	12.753692	11.021641	0	0.41024774	5.9068904	154	1.5025479	1.6998841	-1.6998841	0.15271427	0.19487643	183.92322	0	8.458519	0	10.324173	14.708499	0	69.610504	56.243034	0	0	0	27.133842	7.7675405	0.8415153	0.42508715	0.092290357	0.1584847	0.57491285	0.066194348	318.23529	160.75491	34.901382	59.934055	217.41441	25.032671	1.702	-1.697	1.702	-1.697	0.15276146	0.19505009	0.8415153	0.42508715	0.092290357	0.1584847	0.57491285	0.066194348	318.23529	160.75491	34.901382	59.934055	217.41441	25.032671	0.15276146	0.19505009	20.280001	7.3562698	3.3361549	18.924694	6.8456969	3.0982454	4.7982488	69.984131	43.457867	10.748046	3	0	0	2	22	13.566921	0	0	0	275.37003	23.167019	27.133842	5.7153001	0	13.433075	47.724434	25.385227	26.464777	0	0	0	207.55246	99.978043	10.62578	47.724434	0	51.850002	0	0	207.55246	13.433075	99.978043	54.369999	0.67429429	378.16934	555.49188	5.349	7.1986227	-197.77354	-1831.2535	-193.35834	-10.1426	10.1426	1.01665	96.854607	21.292507	-2.9567673	46.871723	0.39569589	-4.5376463	0.54795116	13.108603	0.23405759	14.63813	49.828487	6.4584517	-198.38298	-1794.8785	-122.72479	-10.502	10.502	0.76696998	1.2216364	6062.5161	4.023119	6.9201274	-187.07362	-1809.3097	-190.22768	-10.38636	10.38636	0.92233002	599.43951	442.1723	157.26721	481.5296	117.90991	752.57727	266.88248	284.90509	485.69479	0.73764288	0.26235712	0.80329973	0.19670027	1.2554682	0.44521999	417.09323	0.94958049	0.14666691	3.4544015	1.8502355	1.3229362	394.45312
0	O=C(O)c1ccccc1C(=O)c1ccc(C)cc1	139.5	9	0.44444445	0.80000001	5	2.9704585	8.051362	601	27	12	30	40.828922	1.3609641	12	5	0.16129032	12	31	2	5	0.16129032	17	0	9.8825121	8.6188021	5.5305724	4.8987174	0	240.258	18	0	15	0	0	0	0	3	0	0	19	13.120955	10.120955	8.5922241	6.8601732	0	0.52150291	5.2479277	90	1.9651172	1.4016824	-1.4016824	0.20826894	0.23362948	17.213238	36.331627	0	8.458519	10.324173	14.708499	0	31.002581	87.992867	0	0	0	27.133842	7.7675405	0.75124168	0.63875395	0.14485936	0.2487583	0.36124605	0.10389894	180.99884	153.89684	34.901382	59.934055	87.036057	25.032671	1.402	-1.401	1.402	-1.401	0.20827389	0.23340471	0.75124168	0.63875395	0.14485936	0.2487583	0.36124605	0.10389894	180.99884	153.89684	34.901382	59.934055	87.036057	25.032671	0.20827389	0.23340471	14.409972	6.43787	3.5261707	9.663084	4.204936	2.2584441	2.2573695	36.807514	15.034484	6.9408426	3	0	0	2	13	13.566921	0	0	0	164.71057	23.167019	27.133842	2.9242201	0	13.433075	0	25.385227	60.466732	0	0	141.14548	0	33.326015	6.80128	47.724434	0	25.385227	12.7423	0	141.14548	13.433075	33.326015	54.369999	0.73246884	240.93289	328.01123	3.3940001	5.6277637	-132.09592	-788.68433	-66.955254	-9.6758099	9.6758099	-0.64775002	61.780708	6.0397501	-0.65076137	36.761539	0.069306165	-4.9594769	0.81444502	2.641896	0.32315484	15.453773	37.4123	5.3169284	-132.39728	-784.47778	-72.772041	-9.6573801	9.6573801	-0.73003	0.8472147	2405.5103	3.1642056	5.2259707	-123.2711	-774.31287	-76.918732	-9.7426004	9.7426004	-0.67837	455.73178	237.04866	218.68312	347.97791	107.75388	332.34222	306.37506	18.365541	25.967173	0.52014953	0.4798505	0.76355857	0.23644143	0.7292496	0.67227054	261.02798	1.013346	0.10459069	3.2209563	1.446586	1.0416728	237.09375
0	O=C1CC2CCCCC2(C)C2CC(=O)C3(C)C(CCC3C(C)CCC(=O)OC)C12	139.5	14	0.5	1	7	3.4399445	9.4294939	2075	60	0	67	82.910324	1.2374675	38	9	0.12857144	0	70	3	9	0.12857144	67	0	18.668163	17.03517	11.859174	10.634429	1	402.57498	29	0	25	0	0	0	0	4	0	0	32	20.974327	17.26722	13.729253	10.881847	0	0.38828552	6	164	1.5733936	1.8480482	-1.8480482	0.14172481	0.17235586	200.39011	12.796158	16.917038	0	0	14.708499	0	43.506565	73.64566	0	0	0	40.700764	2.503756	0.85706437	0.39577788	0.10663345	0.14293562	0.60422212	0.036302175	347.25552	160.35675	43.204517	57.913017	244.8118	14.708499	1.849	-1.849	1.849	-1.849	0.14169821	0.17252569	0.85706437	0.39577788	0.10663345	0.14293562	0.60422212	0.036302175	347.25552	160.35675	43.204517	57.913017	244.8118	14.708499	0.14169821	0.17252569	22.203125	8.1647997	3.4565377	20.153244	7.3843164	3.1178362	5.1316524	72.546135	46.331867	11.357113	3	0	0	0	22	40.700764	0	0	0	295.21997	34.129295	0	4.9826999	0	19.120686	82.58654	0	26.464777	35.383869	0	0	188.68405	99.978043	11.1028	82.58654	0	26.464777	0	0	188.68405	19.120686	135.36191	60.439999	0.69024014	405.16855	583.23907	3.9990001	4.7310934	-217.17328	-2014.7875	-203.99173	-10.16674	10.16674	0.78855997	111.50457	35.265057	-0.45428032	53.056721	0.043895803	-5.4166713	0.58885235	11.990793	0.054867569	10.559251	53.511002	4.4566073	-217.84813	-1977.4996	-134.62012	-10.5437	10.5437	0.55185997	0.92701715	7609.9561	4.3477812	4.5543246	-204.90091	-1989.8787	-202.74797	-10.3465	10.3465	0.69475001	635.77759	475.73566	160.04196	537.64301	98.134613	879.63519	295.9176	315.6937	583.71759	0.74827367	0.25172633	0.84564632	0.15435368	1.383558	0.465442	432.67001	0.95520705	0.094340727	4.141902	1.604375	1.2721826	421.45312
0	Clc1ccc(cc1)c1oc(cc1)C=C(C#N)C(=O)OCC	139.5	13	0.46153846	0.85714287	7	3.4097409	8.4625826	1041	28	11	33	54.690567	1.65729	12	7	0.20588236	11	34	2	8	0.23529412	20	1	12.054411	9.248559	6.6622329	4.7665076	0	301.729	21	0	16	1	0	0	1	3	0	0	22	15.242276	10.828063	10.134561	6.548008	0	0.46827638	5.4594316	102	1.7683405	1.5561393	-1.5561393	0.19553162	0.29264122	31.779348	53.339767	39.425083	0	0	0	14.708499	92.2771	29.581947	0	17.742489	0	13.566921	5.0075121	0.88809776	0.53181142	0.062450044	0.11190223	0.46818855	0.049452189	264.14575	158.17596	18.574432	33.282932	139.2527	14.708499	1.556	-1.557	1.556	-1.557	0.19537275	0.29222864	0.88809776	0.53181142	0.062450044	0.11190223	0.46818855	0.049452189	264.14575	158.17596	18.574432	33.282932	139.2527	14.708499	0.19537275	0.29222864	17.355371	8.5850182	5	12.606633	6.1276956	3.5209262	3.6785529	41.847515	18.988483	8.2241507	2	0	0	0	14	31.30941	0	0	0	220.94467	36.633049	0	4.096384	0	7.7454643	34.862103	68.587364	5.4488211	12.692922	0	117.99411	17.643185	72.474655	7.9717002	44.36945	31.059357	0	25.236143	12.135002	105.85911	46.314907	72.474655	63.23	0.79190016	297.42868	381.01898	3.3840001	4.1787534	-162.74396	-955.10223	-15.59514	-8.9476404	8.9476404	-1.58587	36.725998	9.3762617	-4.1790748	27.370007	0.000388336	-3.0333536	0.22516862	2.676764	0.4862023	-2.9225912	31.549082	3.6279411	-162.22284	-947.2608	-27.655821	-9.0157003	9.0157003	-1.5664999	0.070346087	6293.5435	4.5670848	4.6270781	-149.07185	-935.474	-16.371019	-8.9454603	8.9454603	-1.62001	551.29449	284.71582	266.57867	514.08698	37.2075	443.01779	415.06299	18.137136	27.954807	0.51644957	0.4835504	0.93250883	0.067491159	0.80359554	0.75288796	317.07831	1.075503	0.01560084	4.1665988	1.8734043	0.52042204	280.54688
0	s1cccc1C(=O)c1[nH0]oc(c2ccc([N+](=O)[O-])cc2)c1[S+2]([O-])([O-])c1ccccc1	139.5	12	0.5	1	6	3.4054239	9.558795	2309	50	22	42	77.509445	1.8454629	12	6	0.13333334	22	45	2	6	0.13333334	21	0	16.721609	10.928204	10.884801	5.9373927	0	440.45599	30	0	20	0	0	0	2	6	0	2	33	21.302753	13.104083	14.391884	8.5244045	0	0.37824166	6.044394	162	1.543157	2.7408214	-2.7408214	0.12303209	0.17010139	55.493542	50.947281	0	19.760618	8.458519	26.042223	4.1846013	28.694408	78.672577	14.230966	0	0	47.497971	37.918884	0.66630369	0.55663866	0.22967595	0.33369634	0.44336134	0.10402038	247.79939	207.0148	85.416855	124.1022	164.88678	38.685345	2.7420001	-2.74	2.7420001	-2.74	0.12290299	0.17007299	0.66630369	0.55663866	0.22967595	0.33369634	0.44336134	0.10402038	247.79939	207.0148	85.416855	124.1022	164.88678	38.685345	0.12290299	0.17007299	23.168043	9.8680553	4.8595042	17.535999	7.3924584	3.6138439	4.3211384	56.013515	26.004484	11.253387	4	0	0	0	18	56.468704	0	0	0	230.22899	76.662346	0	4.3751001	0	80.541512	6.8792672	50.935009	27.977365	12.835588	0	218.52544	0	34.034435	10.82387	88.853638	19.596598	54.036476	4.115149	11.391144	209.89104	5.6876111	38.156956	123.06	0.88211656	371.90158	499.31723	3.8629999	6.4267149	-235.98227	-1755.2545	56.055408	-9.7114	9.7114	-1.8474	58.729759	15.14157	-7.869997	34.887363	0.075973056	-13.786852	-0.67738348	4.7766352	0.99048233	4.5256009	42.757362	6.3532424	-239.22554	-1734.8068	160.14789	-10.00292	10.00292	-1.98754	2.2010612	8197.3418	4.3140512	5.7358065	-217.009	-1705.3212	38.79089	-9.9063702	9.9063702	-1.8608201	636.27393	328.95453	307.31937	467.10828	169.16562	901.99335	842.05505	21.635183	59.938313	0.51700145	0.48299852	0.7341308	0.26586917	1.417618	1.323416	396.58975	1.2211039	0.065591343	3.5483358	2.7107482	0.90875745	360.70312
0	O=[N+]([O-])c1ccccc1NN=C1C(=O)CC(C)(C)CC1=O	139.5	10	0.5	1	5	3.19522	8.4867373	960	32	6	36	61.456085	1.7071135	15	5	0.13513513	6	37	4	6	0.16216215	27	0	11.751035	8.7236147	6.435781	4.7415638	0	289.29099	21	0	14	0	0	0	3	4	0	0	22	15.620955	9.6293917	9.7993307	5.8400998	0	0.46827638	5.4594316	108	1.9000764	1.7503017	-1.7503017	0.16588104	0.16583355	72.311394	21.089579	6.6995511	32.235603	0	6.6995511	0	12.254904	62.005161	0	13.296394	0	61.064888	0	0.76442623	0.51666164	0.21228367	0.23557374	0.48333836	0.023290066	219.89258	148.62135	61.064888	67.764442	139.03568	6.6995511	1.7539999	-1.75	1.7539999	-1.75	0.16533637	0.16571428	0.76442623	0.51666164	0.21228367	0.23557374	0.48333836	0.023290066	219.89258	148.62135	61.064888	67.764442	139.03568	6.6995511	0.16533637	0.16571428	17.355371	7.0507812	4.4875345	12.677401	5.062501	3.179626	3.0561595	41.149895	20.230104	7.5108919	3	0	0	1	10	36.554882	0	0	9.4210396	157.69591	70.946739	0	2.3209	0	39.105816	47.724434	50.935009	0	16.663008	0	70.572739	37.736813	72.165527	7.7183099	54.810047	16.663008	50.935009	0	23.401724	108.30955	14.131969	66.652031	104.35	0.80004382	287.65701	361.59393	2.0090001	3.7987847	-168.99022	-1093.3369	-8.3371601	-9.2887897	9.2887897	-1.34255	69.576904	12.69679	1.4030564	43.543156	0.17271538	-5.6233525	1.4029287	4.230886	2.4192674	7.530426	42.140099	3.6101122	-169.42897	-1085.8323	7.0753698	-9.7444696	9.7444696	-0.98706001	0.97331601	3817.4368	3.6326075	3.2845013	-153.82913	-1070.9137	-27.622219	-9.1171103	9.1171103	-1.40696	498.28055	286.89368	211.38687	372.95847	125.32207	503.21149	369.92703	75.50679	133.28445	0.57576734	0.42423266	0.74849093	0.25150907	1.0098959	0.74240714	291.86749	1.0954102	0.049974374	3.74297	1.4950895	0.83673906	264.09375
0	O=C(NCCc1ccc(OCc2ccccc2)c(OC)c1)Cc1ccc(OC)c(OCc2ccccc2)c1	139.5	23	0.47826087	0.91666669	12	4.2857594	10.161535	6084	54	24	71	98.557396	1.3881323	33	16	0.21621622	24	74	1	16	0.21621622	49	0	21.814379	19.273138	12.583223	9.5652018	0	511.61798	38	0	32	0	0	0	1	5	0	0	41	26.580929	22.045395	18.639692	13.106888	0	0.31455502	6.3575521	188	1.1057609	2.9411204	-2.9411204	0.076603815	0.1208265	88.779953	149.50394	33.834076	8.6190128	12.949531	0	0	66.555084	147.05885	0	0	0	13.566921	10.151916	0.93094718	0.44693813	0.044666618	0.069052801	0.55306184	0.024386179	494.35092	237.33276	23.718836	36.668365	293.68652	12.949531	2.9430001	-2.938	2.9430001	-2.938	0.076452598	0.1208305	0.93094718	0.44693813	0.044666618	0.069052801	0.55306184	0.024386179	494.35092	237.33276	23.718836	36.668365	293.68652	12.949531	0.076452598	0.1208305	30.947056	17.070845	10.413223	23.196297	12.689109	7.6953154	7.7457981	83.434166	45.35783	15.110523	1	0	0	1	27	13.566921	0	0	5.6825762	429.12036	56.798634	0	6.2959399	62.010303	5.2587838	23.862217	18.439579	12.7423	108.50455	0	282.29095	0	62.826229	14.83637	23.862217	43.99955	18.01075	33.716011	0	361.88028	23.698362	70.767738	66.019997	0.70148414	531.01929	729.33649	6.1424799	3.5434363	-275.71716	-2300.3118	-83.166969	-8.4777298	8.4777298	0.26659	129.06219	25.031815	7.6871676	93.518661	0.026433468	-9.8760176	1.5973222	8.0079308	0.82088375	0.88002682	85.831497	3.040062	-276.40482	-2285.1594	-85.796799	-8.4447803	8.4447803	-0.00894	0.84413236	25209.154	7.0195012	3.3339312	-257.06989	-2268.6934	-82.521263	-8.6390896	8.6390896	0.17859	944.5481	643.19055	301.35757	896.3465	48.201603	1892.9098	885.38855	341.83298	1007.5212	0.68095052	0.31904948	0.94896859	0.051031388	2.0040374	0.93736732	575.96893	0.99648654	0.050432842	6.7020531	2.3702955	1.5050974	513.42188
0	O=C(OCC1OC(OC(=O)C)C(NC(=O)C)C(OC(=O)C)C1OC(=O)C)C	139.5	10	0.40000001	0.66666669	6	3.1468706	9.2868223	1726	38	0	50	80.931602	1.6186321	23	16	0.31999999	0	50	5	16	0.31999999	45	0	15.676341	11.093858	8.0845604	4.2415814	1	389.35699	27	0	16	0	0	0	1	10	0	0	27	20.723249	11.48061	12.505816	4.6283331	0	0.38094658	5.7548876	128	3.194052	3.230474	-3.230474	0.080898449	0.10711036	157.71918	44.808994	17.860746	19.773922	12.949531	58.833996	0	0	0	0	0	0	70.338364	10.151916	0.61197865	0.20510387	0.20510387	0.38802138	0.79489613	0.18291749	240.16284	80.490273	80.490273	152.2738	311.94638	71.783531	3.227	-3.23	3.227	-3.23	0.080880076	0.10712074	0.61197865	0.20510387	0.20510387	0.38802138	0.79489613	0.18291749	240.16284	80.490273	80.490273	152.2738	311.94638	71.783531	0.080880076	0.10712074	25.037037	11.869978	8.9089823	20.996399	9.8832178	7.3784204	7.6856289	52.616238	40.173759	9.0086794	6	0	0	1	11	70.338364	0	0	5.6825762	215.88434	81.798553	0	-0.79439998	18.01075	36.240639	206.22495	20.926258	0	0	0	0	0	166.63008	8.5772696	174.31052	0	18.01075	31.914419	0	0	57.166897	166.63008	143.53	0.83489394	392.43665	466.35501	-0.87726003	3.8861647	-250.52747	-1923.2412	-403.16168	-10.45149	10.45149	0.51498002	70.361412	30.157108	-5.2555995	25.423079	0.023714531	-5.038888	0.73199093	4.3585048	0.93564701	9.6670132	30.678679	4.3288927	-251.532	-1881.6962	-371.54303	-10.73128	10.73128	0.46162999	0.72645545	5437.9146	3.7371643	3.8479424	-232.01746	-1888.6982	-410.34995	-10.11102	10.11102	0.52837998	615.49023	435.52756	179.96268	385.50122	229.98901	1405.4474	581.27948	255.56487	824.16791	0.70761085	0.29238918	0.62633198	0.37366802	2.2834601	0.94441706	405.74301	1.1200489	0.30110869	2.8678215	2.1215057	1.5736704	347.625
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(OCC)c1c[nH0]ccc1C	139.8	7	0.42857143	0.75	4	2.5730336	8.3670902	609	40	12	42	78.041679	1.8581352	14	9	0.21428572	12	42	4	9	0.21428572	26	0	14.595912	9.0938578	7.4756846	4.272491	0	394.29599	28	0	15	0	0	0	4	9	0	0	28	21.430357	10.284093	13.094331	5.5672803	0	0.37123233	5.8073549	132	0.0000000136	2.8868396	-2.8868396	0.10866188	0.12103099	59.084148	83.611443	0	0	18.782692	21.408051	13.399102	51.958797	0	0	0	0	121.04264	10.271297	0.51284468	0.48285809	0.34596524	0.48715532	0.51714188	0.14119007	194.65439	183.27274	131.31393	184.90378	196.28543	53.589844	2.888	-2.885	2.888	-2.885	0.10872576	0.12097054	0.51284468	0.48285809	0.34596524	0.48715532	0.51714188	0.14119007	194.65439	183.27274	131.31393	184.90378	196.28543	53.589844	0.10872576	0.12097054	26.035715	12.639889	7.9867673	18.549168	8.8830252	5.5584669	5.8847404	47.353104	23.266897	9.0907726	3	0	0	1	13	19.249496	0	0	0	185.40105	147.56258	13.566921	2.6835201	25.385227	45.787842	10.999887	173.73128	30.233366	0	0	87.358269	0	80.165703	9.3000498	56.118954	42.170757	152.80502	11.614578	8.2702427	87.358269	28.671722	66.652031	196.88	0.8992961	379.55817	438.44958	2.786	2.3601665	-252.13966	-1654.7052	-39.861519	-10.19091	10.19091	-2.54301	67.730652	14.495336	-16.910814	39.544868	0.17637646	-8.5996408	2.7605901	4.2522788	2.240869	6.5012074	56.455681	2.0854769	-252.90605	-1639.1198	-28.99464	-9.9655704	9.9655704	-2.6065199	0.30588961	9790.0947	4.9829011	2.0688171	-228.79344	-1618.5474	-103.17488	-10.27716	10.27716	-2.52827	639.34674	340.79187	298.55487	342.82428	296.52246	984.20691	861.33081	42.236996	122.87611	0.53303134	0.46696863	0.53621024	0.46378973	1.5393946	1.3472044	386.40823	1.2249378	0.044123393	4.8643813	1.60602	1.021791	321.89062
0	Brc1ccc(cc1)C1C=2C(=O)Oc3ccccc3C=2OC(NC(=O)c2occc2)=C1C(=O)OCC	140	12	0.41666666	0.71428573	7	3.3452671	10.03782	3255	62	17	53	86.658218	1.6350607	18	8	0.14035088	17	57	5	8	0.14035088	35	0	19.957008	14.63531	11.520667	7.6771913	0	536.33398	35	1	26	0	0	0	1	7	0	0	39	24.526369	16.990835	16.973566	10.398178	0	0.34185782	6.2854023	190	1.4813015	2.9850984	-2.9850984	0.099900462	0.15345985	21.522291	97.516411	12.723906	30.027063	0	42.366531	0	94.485641	92.644463	0	0	0	45.845165	5.0075121	0.78916311	0.53825337	0.11501514	0.21083689	0.46174666	0.095821746	348.91977	237.98279	50.852676	93.219208	204.1562	42.366531	2.987	-2.984	2.987	-2.984	0.099765651	0.15348525	0.78916311	0.53825337	0.11501514	0.21083689	0.46174666	0.095821746	348.91977	237.98279	50.852676	93.219208	204.1562	42.366531	0.099765651	0.15348525	26.60092	11.80676	5.5785933	20.101192	8.8434668	4.1518083	5.0789776	67.526276	32.165726	13.020326	3	0	0	1	20	40.700764	0	0	5.6825762	288.53009	90.706642	0	4.7642002	29.010639	20.749712	69.724205	20.926258	35.682186	20.693096	4.4107962	204.63681	0	84.523537	12.75222	103.09377	10.999887	18.01075	32.659946	8.2985325	196.33827	41.675972	79.280106	104.07	0.87634277	442.13898	612.01398	4.6570001	8.4238596	-276.48849	-2296.9111	-109.42034	-9.3176699	9.3176699	-1.1407501	81.73111	20.873104	-4.6867843	59.984001	0.037540928	-4.4954038	0.60380858	5.7009873	1.1527821	-5.4683366	64.670784	7.5050225	-276.90335	-2273.29	-148.00516	-9.3227301	9.3227301	-1.21491	1.0806251	11307.083	4.5915322	7.5997033	-256.98355	-2264.0068	-134.49731	-9.2462196	9.2462196	-1.16606	729.26007	393.31177	335.9483	619.37183	109.88825	1174.8223	1002.4697	57.363472	172.35254	0.53932989	0.46067008	0.8493154	0.15068458	1.6109785	1.3746395	478.47525	1.2439435	0.10693702	3.3989992	2.99686	1.1115144	431.15625
0	Nc1ccc(cc1)c1ccc(NNc2ccccc2)cc1	140	14	0.5	1	7	3.5372767	8.4276867	1106	28	18	38	50.120838	1.3189695	17	5	0.125	18	40	0	5	0.125	22	0	11.582904	10.005553	6.842093	5.8034182	1	275.35498	21	0	18	0	0	0	3	0	0	0	23	14.493353	12.07914	10.309663	8.4158163	0	0.48250595	5.523562	106	1.3333799	1.4298121	-1.4298121	0.10284656	0.21139465	20.098654	55.45002	34.476051	0	0	0	0	77.946503	85.784325	0	0	7.7507091	0	6.6511192	0.95002097	0.61817837	0.049979039	0.049979039	0.38182163	0	273.75555	178.13266	14.401829	14.401829	110.02473	0	1.427	-1.432	1.427	-1.432	0.10301331	0.21089385	0.95002097	0.61817837	0.049979039	0.049979039	0.38182163	0	273.75555	178.13266	14.401829	14.401829	110.02473	0	0.10301331	0.21089385	15.879017	8.0222225	4.7333822	11.001132	5.4462576	3.1635213	2.8530951	46.315479	17.924519	8.5889397	0	0	0	3	15	0	0	0	36.584568	209.92751	20.098654	0	4.3748002	32.897186	35.776459	0	0	0	0	0	235.73254	0	8.2702427	8.9977798	0	0	0	0	50.41785	262.25858	0	0	50.080002	0.67946738	288.15738	405.25122	4.2820001	3.2488673	-136.91722	-907.2196	109.49556	-8.0464802	8.0464802	0.18176	82.245522	10.399115	-0.7729919	46.451206	0.00246322	-0.10295032	-0.9388082	4.8003945	0.2466578	21.531147	47.224201	2.062367	-137.07281	-903.39661	106.76328	-8.3988504	8.3988504	-0.02417	0.062132217	5594.1475	4.5073419	1.0847183	-124.86294	-885.95013	99.316742	-8.3331003	8.3331003	0.00125	555.05591	332.53067	222.52521	539.49451	15.561369	474.52127	318.6561	110.00546	155.86516	0.59909403	0.40090597	0.9719643	0.02803568	0.85490721	0.57409734	325.41638	0.95702833	0.064038567	4.5433936	1.2953583	1.149744	287.71875
0	O=C(OC1CCC2C3CCC4CC(CCC4(C)C3CCC21C)C(=O)C)C	140	13	0.46153846	0.85714287	7	3.3630266	9.100297	1566	52	0	62	74.246056	1.197517	36	7	0.10769231	0	65	2	7	0.10769231	63	0	17.052807	15.828063	10.931211	10.083136	1	360.53799	26	0	23	0	0	0	0	3	0	0	29	18.689871	15.982763	12.253692	10.282495	0	0.42228913	5.8579812	150	1.5298756	1.5498241	-1.5498241	0.16731738	0.20100939	168.03619	9.1703148	8.458519	0	0	14.708499	0	97.059494	37.495354	0	0	0	27.133842	2.503756	0.8783592	0.45037788	0.081295565	0.1216408	0.54962212	0.040345233	320.21988	164.19244	29.637598	44.346096	200.37352	14.708499	1.554	-1.548	1.554	-1.548	0.16666667	0.20155039	0.8783592	0.45037788	0.081295565	0.1216408	0.54962212	0.040345233	320.21988	164.19244	29.637598	44.346096	200.37352	14.708499	0.16666667	0.20155039	19.322235	6.8052931	3.0413222	17.981146	6.3140187	2.8157356	4.3666654	66.890549	43.18745	10.307297	2	0	0	0	21	27.133842	0	0	0	279.41147	25.670774	0	5.1659999	0	13.433075	65.19297	0	22.05398	0	0	0	169.81564	133.30406	10.1452	58.724319	0	22.05398	6.4686494	0	169.81564	13.433075	133.30406	43.369999	0.67617542	364.56598	533.2019	5.0219998	2.657743	-191.01189	-1703.126	-183.54375	-10.29298	10.29298	0.88314003	88.690033	16.874025	-3.5916252	44.042107	0.026757428	-1.5125701	0.27283102	10.401501	0.091890983	17.072809	47.633736	2.0136905	-191.60905	-1669.9105	-123.45123	-10.6099	10.6099	0.68693	0.47012293	6428.627	4.2226353	2.4287434	-180.56952	-1676.3235	-174.47949	-10.56631	10.56631	0.79455	615.0683	470.60715	144.46115	547.76593	67.30233	731.32349	223.62587	326.146	507.69763	0.76512992	0.23487011	0.8905775	0.10942253	1.1890118	0.36357892	404.49902	0.94536346	0.15295227	3.6994317	1.6498274	1.4468149	381.375
0	O=C1C=C2CCC3C4CCC(OC(=O)C)C4(C)CCC3C2(C)CC1	140	12	0.5	1	6	3.212923	8.8792534	1220	48	0	54	66.563652	1.2326603	30	5	0.087719299	0	57	3	5	0.087719299	54	0	15.268351	14.043606	9.7553234	8.9072495	1	330.46799	24	0	21	0	0	0	0	3	0	0	27	17.11252	14.405413	11.343008	9.3718109	0	0.44886449	5.7548876	140	1.5640978	1.4420422	-1.4420422	0.1798231	0.21603335	146.87981	13.4357	0	8.458519	0	14.708499	0	73.164093	39.703896	0	0	0	27.133842	2.503756	0.86396408	0.43714964	0.090916194	0.13603593	0.56285036	0.04511974	281.642	142.50558	29.637598	44.346096	183.48251	14.708499	1.4450001	-1.444	1.4450001	-1.444	0.17923875	0.21606648	0.86396408	0.43714964	0.090916194	0.13603593	0.56285036	0.04511974	281.642	142.50558	29.637598	44.346096	183.48251	14.708499	0.17923875	0.21606648	17.415638	6.0205517	2.6441207	15.559336	5.3511939	2.3414562	3.4692092	59.369789	36.628208	9.3660707	2	0	0	0	19	27.133842	0	0	0	247.79448	25.670774	0	4.4499998	0	13.433075	65.19297	0	13.232388	3.185575	0	17.643185	150.94725	99.978043	9.2264004	58.724319	0	13.232388	9.6542244	0	168.59042	13.433075	99.978043	43.369999	0.69071722	325.9881	478.4418	3.691	6.8712935	-176.25661	-1478.0909	-141.02461	-9.9881601	9.9881601	0.0126	86.951469	24.351307	-2.6886148	43.704876	0.060560234	-3.7195132	0.36239281	8.5746117	0.047248073	9.8977251	46.39349	6.0831861	-176.77751	-1455.2554	-95.575081	-10.17596	10.17596	-0.20388	1.1223081	4787.9004	3.8063424	6.5309076	-166.2267	-1457.7545	-140.39957	-10.12709	10.12709	-0.098470002	550.36029	401.56943	148.79089	461.66949	88.690834	580.26782	214.85405	252.77853	365.41376	0.72964823	0.2703518	0.83884948	0.1611505	1.0543417	0.39038798	359.18661	0.94834328	0.15194383	3.2948725	1.5749116	1.2843405	348.46875
0	Oc1ccc(cc1)C1(C)CC(Oc2ccccc21)(C)C	140	9	0.44444445	0.80000001	5	2.8679955	8.3837585	718	35	12	40	49.379913	1.2344978	20	5	0.11904762	12	42	0	5	0.11904762	30	0	12.181371	11.325909	6.9876795	6.3558245	0	268.35599	20	0	18	0	0	0	0	2	0	0	22	14.380469	12.673362	9.4064322	8.0672798	0	0.49991596	5.4594316	112	1.8368077	1.2560413	-1.2560413	0.17301443	0.28648132	46.919247	51.040127	0	0	10.324173	0	0	87.378456	80.022194	0	0	0	0	10.271297	0.92797667	0.62132728	0.035919212	0.07202334	0.37867272	0.036104124	265.36002	177.67195	10.271297	20.595469	108.28355	10.324173	1.256	-1.255	1.256	-1.255	0.17277069	0.2868526	0.92797667	0.62132728	0.035919212	0.07202334	0.37867272	0.036104124	265.36002	177.67195	10.271297	20.595469	108.28355	10.324173	0.17277069	0.2868526	14.917356	5.3252597	2.8450413	11.588001	4.0774841	2.1554878	2.3624945	46.619862	23.78014	8.0267239	1	0	0	1	16	0	0	0	0	234.91888	19.420795	13.566921	4.2593002	36.385113	0	0	0	6.37115	0	0	141.14548	18.868406	110.4649	8.0326796	0	36.385113	0	16.858006	0	160.01389	0	99.978043	29.459999	0.67816943	285.95551	395.70642	5.4219999	2.5380783	-139.64595	-1012.897	-40.81012	-8.8495197	8.8495197	0.40992999	75.026497	9.2544537	-2.4911509	48.477558	0.015042581	-0.31539962	0.55160415	7.6135106	0.084527895	9.1143322	50.968708	2.2392066	-139.97708	-1002.8133	-31.002439	-8.7657204	8.7657204	0.14669	0.56937724	2751.7019	3.2021749	2.3842502	-131.31393	-997.95447	-49.604931	-8.9799805	8.9799805	0.29730001	495.45047	313.00229	182.44818	442.90503	52.545437	393.13089	228.97246	130.55412	164.15842	0.63175297	0.36824706	0.89394414	0.10605589	0.79348171	0.46215007	300.74048	0.95654601	0.26389691	2.6365459	1.891901	1.3544173	280.54688
0	O=C(OCC)Nc1cc(NC(=O)OCC)c(cc1CC(=O)OCC)CC(=O)OCC	140	13	0.46153846	0.85714287	7	3.4862676	9.5708885	2531	41	6	58	92.718399	1.5985931	28	20	0.34482759	6	58	4	20	0.34482759	48	0	17.663328	13.397341	9.6850348	5.8973413	1	424.44998	30	0	20	0	0	0	2	8	0	0	30	22.518297	14.275657	14.336468	6.7610803	0	0.35335934	5.9068904	136	2.9722834	3.0923958	-3.0923958	0.11804638	0.10193563	81.645279	119.86166	0	17.238026	0	29.416998	38.399021	91.662697	12.254904	0	0	27.133842	32.141354	5.2812943	0.70909381	0.37024418	0.14187147	0.29090616	0.6297558	0.14903471	322.66257	168.47409	64.556488	132.37251	286.56097	67.816017	3.0880001	-3.0929999	3.0880001	-3.0929999	0.11819948	0.10184287	0.70909381	0.37024418	0.14187147	0.29090616	0.6297558	0.14903471	322.66257	168.47409	64.556488	132.37251	286.56097	67.816017	0.11819948	0.10184287	28.033333	15.745152	10.933885	22.729836	12.66872	8.7497683	9.5985975	62.486202	43.425797	10.962472	4	0	0	2	14	54.267685	0	0	11.365152	273.51877	91.230148	0	3.0345399	0	66.145706	91.723984	83.705032	6.37115	37.736813	0	35.286369	0	186.54199	10.84054	139.44841	0	0	6.37115	41.534996	73.023178	113.82924	133.30406	129.25999	0.77058744	455.03506	550.81354	2.552	3.671423	-256.95361	-2068.6755	-335.46231	-8.8885403	8.8885403	-0.33631	49.675545	19.896158	-16.184696	29.2771	0.068232328	2.2453504	1.2672518	4.3672562	2.3565762	-5.2004542	45.461796	4.0903831	-257.87152	-2031.8131	-306.01129	-9.1271801	9.1271801	-0.60492003	0.3264505	7610.7407	4.2344813	3.7268178	-237.49707	-2038.415	-329.09296	-8.7733202	8.7733202	-0.39194	694.68286	504.48849	190.19438	573.60669	121.07614	1557.8605	588.27118	314.2941	969.58923	0.72621411	0.27378592	0.82571018	0.17428981	2.2425492	0.84681982	464.88522	1.0737499	0.13568953	3.7282903	2.5783441	1.3733553	395.29688
0	N(=Nc1cc(c(N=Nc2ccc(C)cc2)cc1C)C(C)C)c1ccc(C)cc1	140	17	0.47058824	0.8888889	9	3.7568929	9.2981434	2327	41	18	54	70.51339	1.3058035	26	10	0.17857143	18	56	2	12	0.21428572	36	0	17.139708	15.350853	9.5352383	8.2408104	0	370.5	28	0	24	0	0	0	4	0	0	0	30	20.095648	17.26722	13.418724	10.78573	0	0.38983503	5.9068904	142	1.4581091	1.4100612	-1.4100612	0.0637917	0.10588337	68.246178	69.452065	0	0	0	0	0	134.18953	90.932053	37.684158	0	0	0	0	1	0.65618759	0	0	0.34381241	0	400.504	262.80576	0	0	137.69824	0	1.413	-1.41	1.413	-1.41	0.063694268	0.10567376	1	0.65618759	0	0	0.34381241	0	400.504	262.80576	0	0	137.69824	0	0.063694268	0.10567376	22.68	10.857822	6.7600002	15.960566	7.5332351	4.6428828	4.294096	63.97662	31.063381	11.52419	4	0	0	0	20	37.684158	0	0	0	316.16989	26.798204	0	8.5660601	0	0	0	0	12.7423	66.652031	4.4107962	176.43184	0	177.65706	11.5978	0	66.652031	0	17.153095	11.02699	176.43184	0	166.63008	49.439999	0.66952223	400.504	553.3797	8.0249996	0.34338024	-184.53226	-1444.1016	144.89542	-8.7950096	8.7950096	-0.34355	76.547607	2.5627956	-1.74492	55.433681	0.075957693	2.2735271	-0.031344764	6.5028429	0.20123729	12.003675	57.178604	0.18942809	-184.86569	-1445.0255	113.44903	-8.9915304	8.9915304	-0.29330999	0.034255974	9917.1338	5.1736732	0.33260489	-168.72505	-1423.3212	119.20301	-8.8391895	8.8391895	-0.10671	720.11493	422.77887	297.33603	720.11493	0	597.38654	419.2438	125.44286	178.14276	0.58709919	0.41290081	1	0	0.82957119	0.58219016	444.80255	0.93229532	0.025258433	5.3286662	1.9395014	0.84687966	397.40625
0	O=C1OCCOC(=O)C2CCCCC2C(=O)OCCOC(=O)C2CCCCC12	140	12	0.33333334	0.5	8	3.362447	9.3602324	1976	46	0	56	80.167374	1.4315603	28	0	0	0	58	4	0	0	54	0	16.060669	12.794683	10.242054	7.4543605	1	396.436	28	0	20	0	0	0	0	8	0	0	30	19.93251	13.104083	13.575387	7.6329932	0	0.38983503	5.9068904	140	1.6433488	2.6801999	-2.6801999	0.099283122	0.11665554	85.307716	93.928261	0	0	0	58.833996	0	34.805252	34.805252	0	0	0	54.267685	10.015024	0.66900837	0.35996363	0.17282008	0.33099163	0.6400364	0.15817155	248.84648	133.89322	64.282707	123.11671	238.06998	58.833996	2.684	-2.6800001	2.684	-2.6800001	0.099105813	0.11679105	0.66900837	0.35996363	0.17282008	0.33099163	0.6400364	0.15817155	248.84648	133.89322	64.282707	123.11671	238.06998	58.833996	0.099105813	0.11679105	22.68	11.4075	6.25	19.82128	9.9175196	5.4134436	7.0206409	60.286205	42.105797	9.9753981	4	0	0	0	16	54.267685	0	0	0	223.53601	68.849022	0	1.7855999	0	30.981857	139.44841	83.705032	17.643185	0	0	0	150.94725	0	9.4731998	139.44841	0	17.643185	0	0	150.94725	114.68689	0	105.2	0.78015202	371.9632	508.15222	1.626	3.7979798	-239.03738	-1955.3231	-369.08063	-10.78216	10.78216	0.68948001	52.670849	19.638472	-6.2342448	35.245476	0.12555552	-3.164084	0.88187832	5.4205704	4.2306714	-8.6411028	41.479721	3.1819894	-239.90738	-1921.7546	-321.54706	-11.15848	11.15848	0.51287001	0.66489893	6366.3804	4.0073729	3.3160255	-223.42374	-1925.9457	-340.54758	-10.90197	10.90197	0.55975997	599.98761	448.43771	151.5499	482.16666	117.82097	1203.6068	406.15372	296.88782	797.45312	0.74741161	0.25258836	0.80362767	0.19637233	2.0060527	0.67693681	403.89468	1.064213	0.065887839	4.0121346	1.7617228	1.0298598	372.51562
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1ccccc1C)C	140	12	0.5	1	6	3.3250992	9.3565941	1895	50	18	48	67.60054	1.4083445	20	6	0.11764706	18	51	3	7	0.13725491	30	0	15.755443	14.005553	9.1111488	7.5653839	0	368.436	28	0	24	0	0	0	2	2	0	0	31	19.672998	16.38854	13.575387	10.60419	0	0.39893496	5.9541965	150	1.5318003	1.9154257	-1.9154257	0.13970749	0.18708915	27.800856	92.915283	0	0	10.324173	12.949531	0	88.723511	110.29414	0	0	0	19.249496	7.7675405	0.86408806	0.61086404	0.073014177	0.13591191	0.38913593	0.062897734	319.7338	226.03468	27.017036	50.290741	143.98984	23.273705	1.9170001	-1.9170001	1.9170001	-1.9170001	0.13980177	0.18675013	0.86408806	0.61086404	0.073014177	0.13591191	0.38913593	0.062897734	319.7338	226.03468	27.017036	50.290741	143.98984	23.273705	0.13980177	0.18675013	21.240376	9.4276857	4.396462	14.31095	6.2506828	2.8816566	3.1947577	59.37986	26.122141	11.063576	3	0	0	1	18	19.249496	0	0	0	270.95294	48.206257	13.566921	5.7350202	3.1243138	8.0155315	23.862217	25.385227	6.37115	19.971104	0	234.60483	0	74.922272	11.35268	23.862217	16.78553	28.509541	9.5567245	13.513671	229.36139	8.0155315	66.652031	52.900002	0.70493716	370.02454	522.65082	4.8200002	5.4477201	-190.81471	-1515.1154	51.202049	-8.7059698	8.7059698	-0.85881001	118.76828	8.9251013	0.10073734	69.994904	0.23612429	-3.7871666	1.9984128	6.7424583	0.29685476	30.871281	69.894165	5.3686328	-191.1382	-1503.8181	28.782261	-8.6322403	8.6322403	-0.86997002	0.55763227	6408.5825	4.1706138	5.0635295	-176.14409	-1484.3722	20.940081	-8.7126303	8.7126303	-0.88237	625.54053	363.45401	262.08649	573.84454	51.695984	696.74133	502.4198	101.36752	194.32153	0.58102393	0.41897604	0.91735792	0.082642108	1.1138229	0.80317712	395.70764	1.0026748	0.052981235	3.9877291	2.2605073	0.91788167	367.45312
0	O=[N+]([O-])c1ccc(Nc2ccc(C)cc2)c([N+](=O)[O-])c1	140	11	0.45454547	0.83333331	6	3.198159	8.3439322	843	29	12	31	54.665733	1.7634108	11	5	0.15625	12	32	2	5	0.15625	18	0	10.568872	7.5414519	5.7369113	4.059401	0	273.24799	20	0	13	0	0	0	3	4	0	0	21	14.698306	8.8364992	9.4692345	5.6766701	0	0.48464775	5.3923173	100	1.9022129	1.6083213	-1.6083213	0.1836971	0.1606192	31.750612	56.868225	8.6190128	0	0	13.399102	0	55.51239	26.718348	0	0	0	67.998985	0	0.68797052	0.57588696	0.26066566	0.31202945	0.42411301	0.051363796	179.46858	150.22972	67.998985	81.398087	110.63696	13.399102	1.608	-1.6059999	1.608	-1.6059999	0.18345772	0.16064757	0.68797052	0.57588696	0.26066566	0.31202945	0.42411301	0.051363796	179.46858	150.22972	67.998985	81.398087	110.63696	13.399102	0.18345772	0.16064757	16.371881	7.3198571	4.4963264	11.312339	4.949832	2.9926965	2.7997086	36.722721	15.197277	7.0693712	0	0	0	1	11	0	0	0	5.6825762	150.33252	94.660301	0	3.5550201	0	32.181984	0	101.87002	3.185575	0	0	123.50229	0	44.353004	7.4212499	14.171232	0	101.87002	3.185575	29.037741	123.50229	0	33.326015	103.67	0.82213426	260.86667	332.3642	3.4100001	7.7526584	-160.93843	-955.74463	57.679291	-9.1503096	9.1503096	-1.61423	69.898727	10.334292	-8.3050175	39.843124	0.042502176	-8.3176289	1.5776138	4.2074623	1.4129786	13.893732	48.14814	7.0412002	-161.28252	-949.35583	82.922958	-9.3950796	9.3950796	-1.6356699	1.2247323	3807.2698	3.7327452	7.9546142	-145.92281	-932.98486	26.6551	-9.1748104	9.1748104	-1.64002	481.91171	235.53363	246.3781	317.49649	164.41525	378.73807	395.68323	10.844462	16.945139	0.48874849	0.51125151	0.65882707	0.34117296	0.78590757	0.8210699	272.47751	1.1423262	0.034138475	3.5470567	1.6007743	0.65537548	239.20312
0	C(=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1	140	10	0.5	1	5	3.1657412	9.2752066	1732	40	24	47	46.245152	0.98393941	20	4	0.079999998	24	50	2	6	0.12	24	0	15.047006	15.047006	9.1427345	9.1427345	0	344.457	27	0	27	0	0	0	0	0	0	0	30	18.313345	18.313345	13.415816	13.415816	0	0.41024774	5.9068904	138	1.5009977	1.3041157	-1.3041157	0.04783351	0.078136027	4.4170794	85.307716	0	0	0	0	0	8.8341589	245.09808	15.808495	0	0	0	0	1	0.75039387	0	0	0.24960613	0	359.46555	269.74072	0	0	89.7248	0	1.304	-1.302	1.304	-1.302	0.04754601	0.078341015	1	0.75039387	0	0	0.24960613	0	359.46555	269.74072	0	0	89.7248	0	0.04754601	0.078341015	20.280001	10.683761	5.5384617	13.04576	6.7444472	3.4474792	3.2587569	60.855862	21.86414	11.432347	0	0	0	0	27	0	0	0	0	345.22961	0	0	6.4836798	0	0	0	6.37115	12.7423	16.417963	0	352.86368	0	0	11.2175	0	0	6.37115	29.160263	0	352.86368	0	0	0	0.6435132	359.46555	535.2757	8.6367998	0.028178006	-161.68851	-1309.7168	151.89517	-8.8524904	8.8524904	-0.13150001	87.524429	1.6738393	0.95805264	65.007645	0.004780687	-0.56640762	-0.67024571	7.7412796	0.074824199	13.767133	64.049591	0.035071354	-161.76979	-1299.0864	147.57262	-8.7757397	8.7757397	-0.16608	0.001458849	5014.7305	3.8155425	0.022360681	-151.92168	-1289.2941	150.69987	-8.99825	8.99825	-0.26434001	650.10461	351.11453	298.99008	650.10461	0	457.85336	389.2851	52.124454	68.568268	0.54008931	0.45991072	1	0	0.70427644	0.59880376	404.39114	0.92783028	0.51845992	2.9150193	2.2571442	2.0989351	371.25
0	FC(F)(F)C(=O)C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)C	140	11	0.45454547	0.83333331	6	3.336879	8.4713974	1024	30	6	29	61.317924	2.1144114	8	7	0.24137931	6	29	4	8	0.27586207	19	0	10.470715	6.309401	5.332531	3.0713673	1	303.19598	21	0	11	0	3	0	3	4	0	0	21	16.206743	7.2151785	9.6249161	4.1656852	0	0.45371634	5.3923173	102	2.4592636	2.0185735	-2.0185735	0.22646192	0.14394857	62.753193	21.089579	0	23.777084	0	15.158071	9.0455017	24.509808	0	0	49.022301	0	61.064888	0	0.67994773	0.50520527	0.22920498	0.32005227	0.49479476	0.090847284	181.15196	134.597	61.064888	85.268463	131.82343	24.203573	2.02	-2.0190001	2.02	-2.0190001	0.22623762	0.14413075	0.67994773	0.50520527	0.22920498	0.32005227	0.49479476	0.090847284	181.15196	134.597	61.064888	85.268463	131.82343	24.203573	0.22623762	0.14413075	19.047619	8.0222225	5.9504132	13.514905	5.5855327	4.083066	3.5946641	32.873344	16.186657	6.4343562	3	0	0	1	10	36.554882	0	0	9.4210396	141.44186	70.946739	0	2.0831001	0	46.86533	47.724434	50.935009	0	16.663008	0	70.572739	0	83.719849	6.5897102	54.810047	61.543346	58.694523	0	23.401724	70.572739	14.131969	33.326015	104.35	0.97293824	266.42044	311.62924	1.87676	4.5228243	-211.26822	-1135.2296	-144.29565	-9.8215399	9.8215399	-1.71385	54.380661	10.902328	-0.24212603	30.816359	0.013280196	-9.0581369	1.0107703	2.177393	2.626503	9.4605284	31.058485	4.951201	-210.87138	-1128.563	-132.9077	-9.9015398	9.9015398	-1.74361	1.257784	4813.792	3.9845743	5.2727776	-191.02768	-1098.869	-167.40285	-9.8072395	9.8072395	-1.79957	482.90039	192.45609	268.19	333.77359	149.1268	388.76129	541.47565	75.733925	152.71434	0.39854199	0.55537337	0.69118518	0.30881482	0.80505484	1.1212988	271.79388	1.3483804	0.047976859	3.4876997	1.5828754	0.76393253	224.85938
0	O=C(NC(CO)c1ccccc1)Cc1ccccc1	140	11	0.45454547	0.83333331	6	3.2327912	8.184535	778	24	12	36	50.630432	1.4064009	17	7	0.1891892	12	37	1	7	0.1891892	24	0	10.620528	9.2650661	6.2844243	5.2253976	0	255.317	19	0	16	0	0	0	1	2	0	0	20	13.501789	10.794683	9.2920246	7.1910715	0	0.5023343	5.321928	90	1.7342718	1.6723754	-1.6723754	0.13502054	0.23478399	8.5307722	82.248589	0	8.6190128	23.273705	0	0	4.4170794	122.54904	0	0	0	13.566921	7.9044313	0.83495581	0.54751843	0.07919807	0.16504419	0.45248157	0.085846126	226.36449	148.43747	21.471352	44.745056	122.67207	23.273705	1.674	-1.6720001	1.674	-1.6720001	0.13500598	0.23504785	0.83495581	0.54751843	0.07919807	0.16504419	0.45248157	0.085846126	226.36449	148.43747	21.471352	44.745056	122.67207	23.273705	0.13500598	0.23504785	15.39	8.3232002	5.1199999	11.162408	5.9193668	3.5855834	3.4775994	42.199482	20.202518	7.699369	2	0	0	2	15	13.566921	0	0	5.6825762	207.06854	12.949531	13.566921	2.1743701	43.395977	5.2587838	23.862217	20.926258	6.37115	18.868406	0	176.43184	3.9819686	0	7.4668498	23.862217	25.385227	18.01075	10.353119	0	195.30025	26.185041	0	49.330002	0.69464809	271.10956	367.54871	2.5079999	5.0640988	-135.74435	-891.60986	-44.008301	-9.65804	9.65804	0.061670002	47.863487	2.6048746	-2.7732415	37.491238	0.021011263	-1.3832031	0.088449575	4.4758596	4.4984794	3.1820543	40.264481	4.3602905	-136.03839	-881.74011	-31.52651	-9.5394497	9.5394497	-0.12882	0.78346652	2831.1201	3.329962	5.1631904	-126.06068	-875.46381	-40.870689	-9.6634102	9.6634102	-0.12408	497.63843	298.09259	199.54584	439.79028	57.848133	499.00699	333.64066	98.546745	165.36635	0.5990144	0.4009856	0.88375467	0.11624531	1.0027502	0.67044789	293.07086	0.95910591	0.19319274	2.8032234	1.9003831	1.2321203	266.20312
0	Fc1ccc(cc1)C(=NO)c1ccc(F)cc1	140	10	0.5	1	5	2.9935956	7.8705645	530	24	12	26	43.576393	1.676015	9	3	0.11111111	12	27	1	4	0.14814815	14	0	8.7691584	7.1188021	4.9443059	4.1427345	0	233.217	17	0	13	0	2	0	1	1	0	0	18	12.250712	8.5436058	8.2027082	5.932653	0	0.54234898	5.1699252	84	1.8858839	1.1135749	-1.1135749	0.22147916	0.23834868	4.4170794	34.123089	24.741241	0	10.324173	0	0	98.03923	0	10.885262	0	23.817272	11.166143	0	0.79170215	0.66160452	0.16083331	0.20829783	0.33839548	0.047464516	172.2059	143.90791	34.983414	45.307587	73.605583	10.324173	1.112	-1.114	1.112	-1.114	0.2221223	0.23788151	0.79170215	0.66160452	0.16083331	0.20829783	0.33839548	0.047464516	172.2059	143.90791	34.983414	45.307587	73.605583	10.324173	0.2221223	0.23788151	13.432098	6.25	3.4844444	9.1166382	4.1283579	2.2519426	2.2139263	31.897137	12.244863	6.2337651	2	0	0	1	14	10.885262	0	0	0	172.744	6.6995511	16.965525	3.734	0	2.7567475	25.604103	0	6.37115	19.399862	0	159.38751	0	29.920227	6.2361798	0	49.320087	25.604103	6.37115	18.242037	141.14548	2.7567475	0	32.59	0.80032873	217.51349	291.40152	3.973	1.2117004	-142.388	-738.36359	-34.632179	-9.4870596	9.4870596	-0.19404	57.150558	3.4509616	0.35704714	30.748896	0.00422713	-4.1274981	0.8419565	2.0760407	3.1869438	20.028479	30.391848	1.461026	-142.04114	-734.75763	-52.991798	-9.5272102	9.5272102	-0.47095001	0.32924902	2507.8938	3.2792497	1.0612794	-130.64139	-715.62054	-28.601	-9.79636	9.79636	-0.31615999	432.02292	207.0388	224.98412	310.29321	121.72971	230.22716	250.63229	17.945303	20.405144	0.47923109	0.52076894	0.71823317	0.2817668	0.53290498	0.5801366	241.63092	1.1235989	0.25543368	2.6604359	1.3711032	1.3445963	207.5625
0	O=C1N(N=C(C)C1Cc1ccccc1O)c1ccccc1	140	11	0.45454547	0.83333331	6	3.1924453	8.4893274	933	32	12	37	55.262905	1.493592	16	5	0.12820514	12	39	2	5	0.12820514	25	0	11.730498	9.9806099	6.8757372	5.5771856	1	280.327	21	0	17	0	0	0	2	2	0	0	23	14.819627	11.53517	10.164703	7.5268402	0	0.48250595	5.523562	110	1.6039753	1.5127525	-1.5127525	0.16979097	0.23768657	32.291866	53.546543	0	0	10.324173	12.949531	0	66.422241	73.529427	0	9.4210396	0	13.566921	7.7675405	0.84058225	0.61006218	0.076243713	0.15941776	0.38993779	0.08317405	235.21112	170.70717	21.334461	44.608166	109.11211	23.273705	1.513	-1.5140001	1.513	-1.5140001	0.1698612	0.23778072	0.84058225	0.61006218	0.076243713	0.15941776	0.38993779	0.08317405	235.21112	170.70717	21.334461	44.608166	109.11211	23.273705	0.1698612	0.23778072	15.879017	7.0507812	3.5045972	11.334827	4.9405928	2.4208522	2.6667032	44.392689	20.429312	8.1729174	3	0	0	1	13	22.987961	0	0	0	191.91048	34.807152	13.566921	2.9735701	28.387018	8.0155315	23.862217	0	7.5963712	35.531414	0	158.78867	0	41.326191	8.2337799	23.862217	42.048233	7.4125876	8.4290028	2.7567475	177.65706	8.0155315	33.326015	52.900002	0.72186452	279.81927	388.3374	3.053	2.5373836	-149.57033	-1014.8528	26.16563	-8.5261002	8.5261002	0.12864	59.570526	12.076959	-1.4091979	37.567001	0.014129982	-2.5515702	0.062923171	4.1612496	0.17633498	5.6882625	38.9762	2.0273123	-149.92026	-1006.7397	-6.4495101	-8.7374697	8.7374697	-0.029379999	0.49122238	3556.4927	3.5618734	2.2791474	-137.50467	-993.32178	3.3197601	-8.5862904	8.5862904	-0.059689999	514.92865	303.58899	211.33968	457.19781	57.730835	459.33014	319.96826	92.249306	139.36186	0.58957481	0.41042516	0.88788575	0.11211424	0.89202672	0.62138367	308.92648	0.99921626	0.061370555	3.3788149	2.021343	0.83703655	280.54688
0	BrCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	140	9	0.44444445	0.80000001	5	2.9948609	8.057025	622	25	6	26	53.317581	2.0506761	8	6	0.23076923	6	26	3	6	0.23076923	17	0	10.545894	5.1462646	5.855969	2.4820509	1	318.08301	18	1	9	0	0	0	3	5	0	0	18	13.706742	5.8449349	8.4515963	3.2828231	0	0.50325835	5.1699252	84	2.6185384	1.7420697	-1.7420697	0.1597589	0.20159486	63.508659	35.31567	0	8.6190128	0	26.348633	0	0	43.624847	0	0	0	81.429016	0.13689101	0.58331376	0.48339424	0.31494728	0.41668624	0.51660579	0.10173896	151.06819	125.19076	81.56591	107.91454	133.79198	26.348633	1.739	-1.7410001	1.739	-1.7410001	0.159862	0.20160827	0.58331376	0.48339424	0.31494728	0.41668624	0.51660579	0.10173896	151.06819	125.19076	81.56591	107.91454	133.79198	26.348633	0.159862	0.20160827	16.055555	7.5555553	4.8979592	13.480086	6.2737894	4.0338483	4.698401	31.534344	14.165656	6.3209419	1	0	0	1	9	13.566921	0	0	5.6825762	137.46661	94.210732	0	1.6277	18.01075	19.430016	0	139.04753	27.047791	0	0	52.929554	0	51.46759	6.5878	38.033447	0	119.88077	3.185575	5.513495	52.929554	42.436298	45.954094	120.74	1.0731	258.98273	296.41504	1.946	3.5749285	-166.17232	-874.88977	1.3235101	-10.87294	10.87294	-2.1709599	34.659115	7.6838627	-12.074999	23.05411	0.038323745	-11.045601	1.9639943	2.581193	0.60414648	-0.6623705	35.129108	3.1152434	-166.34515	-865.84082	23.094971	-11.17185	11.17185	-2.2687399	0.82729316	5501.5449	4.1588387	3.4842503	-151.44186	-850.95978	-24.180429	-10.49733	10.49733	-2.2088799	467.24988	196.15228	271.09756	265.41797	201.83188	341.10883	471.98087	74.94529	130.87206	0.41980171	0.58019829	0.56804293	0.43195707	0.73003519	1.0101253	264.20911	1.3859825	0.036317512	3.0284867	1.6789995	0.57714337	229.5
0	N(=Nc1ccc(C)cc1)c1ccc(C)cc1	140	11	0.45454547	0.83333331	6	3.1719527	7.6433506	508	19	12	30	38.60078	1.2866926	14	4	0.12903225	12	31	1	5	0.16129032	18	0	9.5132294	8.6188021	5.289948	4.6427345	0	210.28	16	0	14	0	0	0	2	0	0	0	17	11.380469	9.9662552	7.7371836	6.4206867	0	0.56510133	5.0874629	78	1.6148365	0.84296507	-0.84296507	0.10223902	0.17712516	25.592316	47.52219	0	0	0	0	0	86.514969	53.436695	18.842079	0	0	0	0	1	0.6847266	0	0	0.3152734	0	231.90825	158.79375	0	0	73.11451	0	0.84399998	-0.84200001	0.84399998	-0.84200001	0.10189573	0.17695962	1	0.6847266	0	0	0.3152734	0	231.90825	158.79375	0	0	73.11451	0	0.10189573	0.17695962	12.456747	6.0743804	4.0767999	8.3726683	3.96275	2.6002417	2.0736744	36.175102	16.624899	6.6885018	2	0	0	0	12	18.842079	0	0	0	189.70193	13.399102	0	4.7188401	0	0	0	0	6.37115	33.326015	0	141.14548	0	72.165527	6.6533999	0	33.326015	0	6.37115	5.513495	141.14548	0	66.652031	24.719999	0.66398132	231.90825	316.69565	4.5079999	0.10972694	-103.94899	-606.67517	88.459122	-8.9802504	8.9802504	-0.31182	42.05629	1.1764356	-0.97072542	32.864395	0.05053252	-0.85647076	-0.025797337	3.1684051	0.23735806	4.8223186	33.835121	0.028301943	-104.11999	-605.83984	67.6763	-9.0359201	9.0359201	-0.51590002	0.006572087	2921.4861	3.7273736	0.071624018	-95.287994	-592.88849	74.94635	-9.0967197	9.0967197	-0.39893001	471.51572	274.5209	196.99481	471.51572	0	231.69565	165.86963	77.526093	65.826012	0.58220947	0.41779056	1	0	0.49138477	0.35177964	258.75113	0.93868452	0.037246525	4.20755	1.1098549	0.8120302	224.01562
0	[S+2]([O-])([O-])(NN=C(C)C=C(C)C=Cc1ccccc1)c1ccc(C)cc1	140	16	0.5	1	8	3.7497466	8.9504757	1836	33	12	47	72.519615	1.5429707	22	9	0.1875	12	48	3	12	0.25	33	0	15.416658	12.428204	9.3920431	6.7200847	0	354.474	25	0	20	0	0	0	2	2	0	1	26	18.286245	14.372033	11.86501	9.3145342	0	0.41335541	5.7004399	122	1.624137	1.5613863	-1.5613863	0.18160953	0.15710591	69.597832	69.909256	0	0	0	4.1846013	0	99.633362	92.052315	0	0	41.437561	0	0	0.87892687	0.61866772	0.10996795	0.12107313	0.38133225	0.01110519	331.19275	233.12325	41.437561	45.622166	143.69168	4.1846013	1.562	-1.562	1.562	-1.562	0.18181819	0.15685019	0.87892687	0.61866772	0.10996795	0.12107313	0.38133225	0.01110519	331.19275	233.12325	41.437561	45.622166	143.69168	4.1846013	0.18181819	0.15685019	21.301775	10.364081	7.6370807	16.734447	8.0544682	5.8872414	5.3914828	56.573444	31.186554	10.409645	3	0	0	1	19	41.437561	0	0	11.81367	288.73752	16.805161	0	4.3089199	16.282475	50.928436	6.6407428	0	6.37115	21.399317	0	194.07503	17.643185	99.978043	10.38425	48.171688	16.663008	17.83321	9.5567245	0	194.07503	20.399931	106.61879	58.529999	0.72186559	376.81494	491.05261	5.0450001	6.2377648	-178.22708	-1275.0718	34.986252	-8.7441702	8.7441702	-0.79767001	58.073616	8.3593674	-2.1694562	42.500462	0.074060634	-7.1042328	0.44767064	4.011014	1.6676093	2.6810424	44.669918	6.4510288	-179.85788	-1260.8541	160.45479	-9.1100302	9.1100302	-1.6124001	1.6205395	9451.6914	5.1637187	5.5418801	-164.95309	-1240.5841	32.663521	-9.00142	9.00142	-0.66320002	655.31702	391.37903	263.93799	596.29852	59.018486	611.33405	412.27112	127.44106	199.06293	0.59723622	0.40276381	0.90993905	0.090060972	0.93288291	0.62911707	402.18472	0.99084276	0.035062835	5.4012289	1.3238961	1.011384	357.75
0	O=C1C(C)CC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC12C	140.5	12	0.5	1	6	3.29826	8.9870234	1394	51	0	57	69.61235	1.2212692	32	6	0.1	0	60	3	6	0.1	57	0	16.138594	14.913849	10.165191	9.3171158	1	344.495	25	0	22	0	0	0	0	3	0	0	28	17.982763	15.275657	11.753692	9.7824945	0	0.43513325	5.8073549	146	1.5357603	1.5074805	-1.5074805	0.17201206	0.2068139	146.70926	13.4357	8.458519	0	0	14.708499	0	60.909191	70.706474	0	0	0	27.133842	2.503756	0.87129843	0.46799052	0.086014472	0.1287016	0.53200948	0.042687126	300.21915	161.25327	29.637598	44.346096	183.31198	14.708499	1.507	-1.5089999	1.507	-1.5089999	0.17186463	0.20675944	0.87129843	0.46799052	0.086014472	0.1287016	0.53200948	0.042687126	300.21915	161.25327	29.637598	44.346096	183.31198	14.708499	0.17186463	0.20675944	18.367348	6.2696295	2.7493491	16.487238	5.6013608	2.4476347	3.6940389	62.463375	38.814625	9.8062077	2	0	0	0	20	27.133842	0	0	0	263.60297	25.670774	0	4.6960001	0	13.433075	65.19297	0	17.643185	3.185575	0	17.643185	132.07884	133.30406	9.6810999	58.724319	0	17.643185	9.6542244	0	149.72202	13.433075	133.30406	43.369999	0.68505639	344.56525	502.871	3.322	3.7620029	-183.01799	-1559.7242	-149.87755	-9.4716597	9.4716597	0.98084998	80.739685	21.071138	-2.6631114	43.841389	0.078168631	-4.7662668	0.21687423	8.6035051	0.068440415	6.9286122	46.504501	3.5200138	-183.56931	-1533.114	-104.34979	-9.8379698	9.8379698	0.56889999	0.65217078	5838.1733	4.1166792	3.6226802	-172.71449	-1537.7738	-147.47498	-9.6049404	9.6049404	0.83131999	592.4007	442.27316	150.12753	524.16058	68.240105	666.50562	226.54243	292.14563	439.9632	0.74657774	0.25342226	0.88480753	0.11519248	1.1250926	0.38241422	378.02777	0.95394945	0.12387819	3.7269847	1.5682869	1.311762	361.125
0	O=C1CCC2(C)C(CCC3C4CC=C(C)C4(C)CCC32)C1	140.5	10	0.5	1	5	2.9431849	8.50912	802	44	0	51	55.648411	1.0911454	30	3	0.055555556	0	54	2	3	0.055555556	52	0	13.951854	13.543606	9.1391945	8.93507	0	286.45898	21	0	20	0	0	0	0	1	0	0	24	14.828063	13.828063	9.9491606	9.3718109	0	0.49641782	5.5849624	126	1.6244857	1.0247635	-1.0247635	0.13043834	0.29021388	141.09882	4.2653861	8.458519	0	0	0	0	70.955559	51.958797	0	0	0	13.566921	0	0.9532665	0.47013226	0.046733495	0.046733495	0.52986777	0	276.73709	136.48128	13.566921	13.566921	153.82272	0	1.023	-1.023	1.023	-1.023	0.13098729	0.29032257	0.9532665	0.47013226	0.046733495	0.046733495	0.52986777	0	276.73709	136.48128	13.566921	13.566921	153.82272	0	0.13098729	0.29032257	14.583333	4.7468772	1.9262782	13.410684	4.3459916	1.7576534	2.7753675	56.005791	33.754211	8.5968828	1	0	0	0	19	13.566921	0	0	0	241.54449	8.458519	0	5.1543999	0	5.6876111	23.862217	0	17.643185	3.185575	0	17.643185	150.94725	99.978043	8.5874004	23.862217	0	17.643185	3.185575	0	168.59042	5.6876111	99.978043	17.07	0.64784455	290.30402	442.17242	3.734	3.2067032	-142.90366	-1209.3777	-59.19252	-9.3185301	9.3185301	0.92681003	85.365952	27.934988	-1.7574923	40.37093	0.26974571	-2.3134584	0.23559527	8.5958309	0.021860963	7.9588623	42.128422	2.7405851	-143.29016	-1192.7444	-16.58407	-9.651	9.651	0.71340001	0.51860321	3360.3359	3.4249964	3.0354335	-135.61523	-1193.8901	-61.333141	-9.4725599	9.4725599	0.85788	505.56351	378.42096	127.14253	469.40945	36.15403	387.12463	130.06682	251.27843	257.05783	0.74851322	0.25148678	0.92848766	0.071512341	0.76572901	0.25727096	327.94516	0.9065606	0.15486294	3.0291698	1.5514047	1.192058	315.98438
0	O=[N+]([O-])c1ccccc1C=C1C(=O)C2CCC(C)(C1=O)C2(C)C	140.5	9	0.44444445	0.80000001	5	3.0361326	8.7800579	1078	47	6	42	62.708057	1.493049	19	5	0.11363637	6	44	4	6	0.13636364	34	0	13.458522	11.378315	7.7408562	6.7438526	1	313.353	23	0	18	0	0	0	1	4	0	0	25	16.991199	12.413849	10.698213	8.0554781	0	0.45137304	5.643856	130	1.8106971	1.5603099	-1.5603099	0.17829324	0.18690357	71.970306	29.772043	0	16.917038	0	6.6995511	0	41.912434	80.752838	0	0	0	61.064888	0	0.78076082	0.59442461	0.19756404	0.21923918	0.40557542	0.021675145	241.32466	183.73016	61.064888	67.764442	125.35894	6.6995511	1.5650001	-1.559	1.5650001	-1.559	0.17763579	0.18729955	0.78076082	0.59442461	0.19756404	0.21923918	0.40557542	0.021675145	241.32466	183.73016	61.064888	67.764442	125.35894	6.6995511	0.17763579	0.18729955	17.811199	6.0637498	2.6159334	13.479719	4.5265269	1.9324918	2.6528831	48.657066	23.942932	8.518322	2	0	0	0	16	27.133842	0	0	0	209.53847	57.547638	0	3.5725	0	18.460838	47.724434	50.935009	7.5963712	3.185575	0	70.572739	55.379993	102.73479	8.5699396	54.810047	0	55.345802	6.37115	2.7567475	108.30955	29.018406	99.978043	79.959999	0.75582165	309.08911	414.58591	3.3080001	4.4385252	-175.45474	-1305.255	85.558563	-10.06632	10.06632	-0.89918	207.82539	92.737312	-0.82178569	68.834724	0.074851297	-6.7155991	0.57411504	24.603279	0.80967629	21.00111	69.656509	4.4882483	-175.88632	-1286.8647	110.00864	-10.23461	10.23461	-0.98710001	1.1044946	3516.0933	3.3497567	4.5048904	-162.83186	-1277.8113	47.447929	-10.34376	10.34376	-0.91112	510.81772	297.99631	212.82141	399.55591	111.26182	466.36423	331.78857	85.174896	134.57564	0.5833711	0.41662887	0.78218883	0.2178112	0.91297579	0.64952439	322.87662	1.0580665	0.15141103	3.1773314	1.5380579	1.2363495	296.15625
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.OC(C)CCc1ccc2ccc([nH0]c2c1)C	140.5	9	0.55555558	1.25	4	2.8617465	8.7017908	874	46	16	52	91.545738	1.7604951	20	10	0.18867925	17	53	3	10	0.18867925	33	0	17.165787	12.033015	9.3378544	6.64257	0	444.39999	32	0	20	0	0	0	4	8	0	0	33	23.999271	13.560114	14.988978	8.5536804	0	0.3448742	6.044394	158	0.0000000106	2.9316108	-2.9316108	0.10700241	0.13373122	51.561951	82.32148	0	0	29.106865	6.6995511	13.399102	81.616325	36.764713	0	0	0	107.47572	15.535081	0.59428948	0.56867552	0.2897912	0.40571052	0.43132445	0.11591931	252.26447	241.39185	123.0108	172.21632	183.08894	49.205517	2.928	-2.9289999	2.928	-2.9289999	0.10724044	0.13383408	0.59428948	0.56867552	0.2897912	0.40571052	0.43132445	0.11591931	252.26447	241.39185	123.0108	172.21632	183.08894	49.205517	0.10724044	0.13383408	28.23875	13.185255	8.6280994	20.569828	9.498991	6.1675854	6.106019	59.35186	26.952141	11.094047	3	0	0	2	17	5.6825762	0	0	0	226.05305	143.74942	27.133842	3.9733901	50.770454	38.042377	6.4686494	152.80502	5.9423227	18.868406	0	128.21939	18.868406	80.165703	11.45518	21.256849	67.555984	152.80502	17.6544	12.987344	161.23911	0	66.652031	190.81	0.83600152	424.48077	531.578	4.4089999	2.4167106	-269.60446	-2160.1082	-21.09333	-9.2957802	9.2957802	-2.2688799	67.861351	11.552404	-19.591228	41.115353	0.088107273	-7.0386944	2.3519595	6.1000729	3.1608951	6.6534581	60.706577	1.9024037	-270.35791	-2110.363	8.9927197	-9.2618504	9.2618504	-2.50948	0.60845792	7687.0796	4.1590457	2.3924508	-245.77899	-2119.459	-62.204029	-9.4322205	9.4322205	-2.2999899	631.43414	330.42581	298.49719	361.71252	269.72162	967.48682	874.29828	31.928633	93.188538	0.52329421	0.47272894	0.57284284	0.42715719	1.5322055	1.3846231	451.55807	1.1614031	0.15445568	3.9169693	1.6830554	1.5394022	382.64062
0	Clc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1occc1	140.5	11	0.45454547	0.83333331	6	3.2517772	9.369627	1863	46	22	40	71.809372	1.7952343	12	5	0.11627907	22	43	1	5	0.11627907	20	0	15.775296	10.928204	9.9833403	5.9373927	0	413.83701	28	0	20	1	0	0	1	5	0	1	31	19.725405	13.104083	13.4812	8.5244045	0	0.39893496	5.9541965	152	1.5709885	2.6207814	-2.6207814	0.12872246	0.17789257	31.238094	65.424133	4.2653861	8.458519	0	27.801191	4.1846013	73.529427	83.74472	0	0	0	13.566921	40.422638	0.75619209	0.59909916	0.15310296	0.2438079	0.40090084	0.09070494	266.66028	211.2637	53.989559	85.975349	141.37192	31.985792	2.622	-2.6210001	2.622	-2.6210001	0.12852784	0.17779474	0.75619209	0.59909916	0.15310296	0.2438079	0.40090084	0.09070494	266.66028	211.2637	53.989559	85.975349	141.37192	31.985792	0.12852784	0.17779474	21.240376	9.0133333	4.396462	16.268496	6.8306184	3.3066876	3.9687097	53.391518	24.804483	10.692527	4	0	0	0	17	56.468704	0	0	0	240.63135	46.994022	0	4.6781001	0	73.455894	6.8792672	0	32.067783	22.342936	0	226.11646	0	39.148643	10.13233	91.275368	19.596598	3.1014678	8.2055683	12.135002	213.98146	5.6876111	46.027912	90.379997	0.86279017	352.63562	479.64963	3.7049999	2.7921283	-220.99197	-1595.9291	22.369089	-9.7483597	9.7483597	-1.26263	48.260128	9.9070625	-3.7945416	31.912285	0.077159777	-13.558661	-1.2771405	3.6745508	0.86514634	3.9662092	35.706825	4.0606213	-221.88983	-1574.8615	98.745537	-9.5914698	9.5914698	-1.56581	1.4791633	6958.3662	4.1005206	2.9671228	-203.01482	-1552.349	1.77026	-9.6384201	9.6384201	-1.23729	615.96204	292.16632	323.79568	515.84167	100.12035	766.06006	848.66852	31.629377	82.608437	0.47432521	0.52567476	0.83745694	0.16254307	1.2436807	1.3777936	381.04224	1.1847185	0.07823693	3.2752919	2.7008324	0.9161275	349.3125
0	O=C1CCC2C3CCC4CC(OC(=O)C)(CCC4(C)C3CCC12C)C(=O)COC(=O)C	140.5	14	0.5	1	7	3.5318577	9.6248455	2544	62	0	67	88.704498	1.3239477	36	10	0.14285715	0	70	4	10	0.14285715	66	0	19.329958	16.880468	11.912798	10.195254	1	432.55698	31	0	25	0	0	0	0	6	0	0	34	22.604084	17.189871	14.516146	10.536695	0	0.36875206	6.0874629	176	1.5384648	2.2918406	-2.2918406	0.11342218	0.13423918	191.21979	8.5307722	23.409813	8.458519	0	29.416998	0	69.610504	37.495354	0	0	0	54.267685	5.0075121	0.79249257	0.38927108	0.13868237	0.20750743	0.61072892	0.068825066	338.72476	166.38106	59.275196	88.692192	261.03589	29.416998	2.2920001	-2.2909999	2.2920001	-2.2909999	0.11343805	0.13443911	0.79249257	0.38927108	0.13868237	0.20750743	0.61072892	0.068825066	338.72476	166.38106	59.275196	88.692192	261.03589	29.416998	0.11343805	0.13443911	24.134949	8.6522636	4.072022	21.381758	7.6329875	3.5812521	5.2647319	72.816551	47.019451	11.605544	4	0	0	0	21	54.267685	0	0	0	290.80289	51.341549	0	4.0323	0	26.86615	117.44864	20.926258	17.643185	0	0	0	169.81564	133.30406	11.2871	117.44864	0	17.643185	0	0	169.81564	47.792408	133.30406	86.739998	0.72688973	427.41696	595.07928	3.7279999	5.9060698	-243.74059	-2242.5701	-263.00415	-10.09343	10.09343	0.50599003	253.5322	137.79796	-3.7784648	72.802933	0.42938188	-3.7704515	0.535667	24.228567	0.62923229	18.251944	76.478546	4.8959379	-244.53264	-2200.1216	-198.95596	-10.46703	10.46703	0.35973999	0.963799	8679.2168	4.4793873	5.4971313	-229.0024	-2212.8694	-262.9379	-10.32278	10.32278	0.39379001	661.18243	494.03488	167.14755	537.98633	123.19611	1132.328	382.93503	326.88733	749.39294	0.74719906	0.25280094	0.81367302	0.18632697	1.7125802	0.57916701	454.48956	1.0003124	0.14620037	3.9285996	1.7306579	1.5021455	432.42188
0	s1cccc1C=C(C#N)c1scc([nH0]1)c1ccc(OC)cc1	140.5	13	0.46153846	0.85714287	7	3.4451318	8.5959587	1165	29	16	34	56.467319	1.6608034	12	6	0.16666667	16	36	1	7	0.19444445	18	1	13.448318	9.6961527	8.3148861	4.3927345	0	324.42801	22	0	17	0	0	0	2	1	0	2	24	15.363597	11.53517	10.796356	6.3409014	0	0.46637034	5.5849624	112	1.4649394	1.4176128	-1.4176128	0.12686141	0.24542099	37.938656	64.285858	20.299505	39.521236	0	0	0	38.973251	67.435181	14.230966	17.742489	0	5.6825762	2.503756	0.97347385	0.47492489	0.026526166	0.026526166	0.52507514	0	300.42715	146.56822	8.1863317	8.1863317	162.04526	0	1.416	-1.4170001	1.416	-1.4170001	0.12711865	0.24558927	0.97347385	0.46776855	0.026526166	0.026526166	0.53223145	0	300.42715	144.35968	8.1863317	8.1863317	164.2538	0	0.12711865	0.24558927	16.84375	8.203125	4.3083901	12.730349	6.1106944	3.1758113	3.5359669	46.723515	21.574484	9.421279	2	0	0	0	16	23.425066	0	0	0	250.30943	26.33744	0	4.9443841	10.999887	16.78553	0	47.661102	2.2879751	35.383869	0	146.61902	17.643185	67.798805	9.1905003	0	58.844772	0	24.13315	9.1278973	137.49113	17.643185	97.939247	45.91	0.78730917	308.61346	412.07193	3.97	2.0301237	-150.11023	-955.97339	106.13046	-8.4295902	8.4295902	-1.26592	55.669651	15.816925	-0.65370935	35.505157	0.000627968	-2.2117505	0.15955746	4.1422257	1.2239932	0.045157708	36.158867	1.6431119	-153.23296	-955.26434	92.158409	-8.5481596	8.5481596	-1.39349	0.54294193	6295.2456	4.4050131	2.3946602	-138.13344	-931.17694	116.56562	-8.75875	8.75875	-1.6532	563.93378	342.25656	216.14159	550.32233	13.611413	484.63531	306.27261	126.11498	178.36267	0.60690916	0.38327476	0.97586346	0.024136545	0.85938334	0.54310036	326.89142	1.0308505	0.002344988	4.6021576	1.7869087	0.22285983	314.71875
0	Fc1ccc(N2C(=O)C3ON=C(C(=O)c4ccc(OC)cc4)C3C2=O)cc1	140.5	15	0.46666667	0.875	8	3.5200145	9.2068062	1859	47	12	40	70.451141	1.7612786	13	5	0.11627907	12	43	4	5	0.11627907	27	0	14.087136	10.773502	8.0685244	5.342093	0	368.31998	27	0	19	0	1	0	2	5	0	0	30	19.129028	12.430357	13.007239	7.2659864	0	0.41024774	5.9068904	148	1.423999	2.2733841	-2.2733841	0.11746225	0.15303703	31.471582	66.342705	15.720397	4.9049287	21.408051	12.949531	0	98.03923	0	10.885262	0	17.810995	40.700764	2.503756	0.70448685	0.52655846	0.18905634	0.29551318	0.47344154	0.10645684	227.36411	169.94	61.015514	95.373093	152.7972	34.357582	2.276	-2.27	2.276	-2.27	0.11731108	0.15330397	0.70448685	0.52655846	0.18905634	0.29551318	0.47344154	0.10645684	227.36411	169.94	61.015514	95.373093	152.7972	34.357582	0.11731108	0.15330397	20.280001	8.3935947	3.7732427	14.437961	5.891139	2.6203213	3.1502235	48.875309	24.100691	9.3350964	4	0	0	0	14	51.586025	0	0	0	195.93147	64.621315	0	2.2327001	14.124202	18.961926	65.411842	0	31.458588	54.78373	0	150.26649	0	22.960289	9.2662497	82.805412	45.359863	7.53511	14.897653	11.877766	141.14548	18.961926	35.383869	85.269997	0.8346588	322.73721	441.2821	2.177	4.2819991	-221.43724	-1488.7545	-35.00703	-9.3005199	9.3005199	-0.83042997	99.231094	42.925667	-6.4480162	41.344776	0.24047224	-4.2572289	0.085193247	5.264658	0.96526599	9.3703289	47.792793	3.9798148	-221.71201	-1479.6564	-84.399559	-9.4465199	9.4465199	-0.74124002	0.51296765	6894.7451	4.3265972	4.0392814	-202.91748	-1456.8951	-49.11578	-9.4144001	9.4144001	-0.91609001	577.66699	296.43317	281.23383	417.6217	160.0453	674.68188	638.40076	15.199347	36.281116	0.51315582	0.48684418	0.72294539	0.27705461	1.1679426	1.1051363	345.16504	1.156364	0.11459144	4.0272093	1.7484138	1.363265	318.51562
0	O=C1Cc2cc(OC)c(OC)cc21	141	7	0.42857143	0.75	4	2.525754	7.1039762	236	18	6	23	32.848476	1.4281946	10	4	0.16666667	6	24	1	4	0.16666667	17	0	7.5865521	6.3618073	4.0406761	2.6118073	0	178.187	13	0	10	0	0	0	0	3	0	0	14	9.4222851	7.0080719	6.2575502	3.4494898	0	0.64772749	4.8073549	68	1.9900889	1.0524797	-1.0524797	0.15943736	0.32811293	69.435936	34.123089	16.917038	8.458519	0	0	0	26.718348	0	0	0	0	13.566921	5.0075121	0.8933897	0.25996363	0.10661031	0.10661031	0.74003637	0	155.65294	45.292782	18.574432	18.574432	128.93459	0	1.052	-1.052	1.052	-1.052	0.15969582	0.32794678	0.8933897	0.25996363	0.10661031	0.10661031	0.74003637	0	155.65294	45.292782	18.574432	18.574432	128.93459	0	0.15969582	0.32794678	9.5510206	3.6300001	1.5306122	7.2521281	2.6864948	1.1082463	1.4986773	26.673929	15.72207	4.8283839	1	0	0	0	7	13.566921	0	0	0	123.15942	30.38307	0	1.44257	21.999775	5.6876111	0	0	30.233366	89.636139	0	35.286369	0	10.486856	4.75805	23.862217	21.999775	0	16.858006	0	54.154774	5.6876111	70.767738	35.529999	0.75762296	174.22737	235.19218	1.27474	2.6255732	-103.05368	-523.80182	-37.226131	-9.5152998	9.5152998	-0.59529001	62.369957	23.568161	0.63403875	22.925079	0.018316589	-3.6110218	-2.3952816	3.2241046	0.082518935	15.029576	22.29104	2.3553245	-103.41724	-520.6264	-63.29657	-9.4265003	9.4265003	-0.73400003	0.46851322	1201.5258	2.5967405	2.4052336	-96.166801	-513.21472	-49.823689	-9.6152496	9.6152496	-0.62921	376.71301	283.94339	92.769608	319.96194	56.751045	298.70844	97.593628	191.17378	201.11481	0.7537393	0.24626072	0.84935206	0.15064795	0.7929337	0.25906628	201.46373	1.0403181	0.10118555	2.4144335	1.5356436	0.76802343	171.28125
0	BrC(c1ccccc1)C1OC(=O)C2(C)CCC1C2(C)C	141	9	0.44444445	0.80000001	5	2.8981354	8.3711967	725	40	6	41	55.934097	1.3642462	21	5	0.11627907	6	43	1	5	0.11627907	36	0	13.813474	11.033015	8.1943464	6.416502	1	337.25699	20	1	17	0	0	0	0	2	0	0	22	14.543606	11.836499	9.3768454	7.4056487	0	0.49991596	5.4594316	114	1.808529	1.2581998	-1.2581998	0.2137531	0.24615704	63.980789	30.497244	0	0	0	14.708499	0	38.358845	142.39473	0	0	0	13.566921	2.503756	0.899418	0.64319384	0.052516703	0.100582	0.35680616	0.048065297	275.2316	196.82425	16.070677	30.779177	109.18653	14.708499	1.263	-1.257	1.263	-1.257	0.21298495	0.24661893	0.899418	0.64319384	0.052516703	0.100582	0.35680616	0.048065297	275.2316	196.82425	16.070677	30.779177	109.18653	14.708499	0.21298495	0.24661893	14.917356	5.0253062	2.1176472	14.23193	4.7819996	2.0113075	3.402854	48.576653	27.121347	8.3570175	1	0	0	0	17	13.566921	0	0	0	257.63748	17.212255	0	4.586	0	7.7454643	41.330753	0	7.5963712	0	0	88.215919	42.017136	145.93214	8.2713003	34.862103	0	4.4107962	13.934549	0	125.95274	7.7454643	145.93214	26.299999	0.82132298	306.01077	410.6265	4.816	5.7309418	-149.85635	-1105.9313	38.64373	-6.5511999	6.5511999	-2.2744401	246.71779	124.49388	1.9347963	78.966492	0.060337186	-2.149539	1.3406624	29.848551	0.05526302	12.298294	76.97361	5.3035035	-149.96417	-1076.4403	56.339581	-6.8430901	6.8430901	-3.0801899	0.93854088	3121.0115	3.0420558	5.3266587	-142.01772	-1087.5803	32.406281	-6.5926399	6.5926399	-2.4793701	483.60089	262.5798	221.02107	444.66803	38.932842	331.63828	277.82349	41.558723	53.814793	0.54296798	0.457032	0.91949385	0.080506146	0.6857686	0.57448924	306.57867	1.1371607	0.24209167	2.6330421	1.5356922	1.2955308	296.57812
0	O=C1C=C(NCCc2ccccc2)C(=O)c2ccccc12	141	12	0.5	1	6	3.3376834	8.4592247	1008	32	12	36	50.455292	1.4015359	15	4	0.10526316	12	38	3	4	0.10526316	23	0	11.504212	10.187716	6.9307394	5.9189377	1	277.323	21	0	18	0	0	0	1	2	0	0	23	14.656489	11.949383	10.25402	8.1910715	0	0.48250595	5.523562	108	1.4654051	1.4426241	-1.4426241	0.1417437	0.19908515	46.925854	49.353413	8.6190128	8.458519	8.458519	0	0	10.909853	110.29414	0	0	0	27.270733	0	0.86781144	0.54931629	0.10089433	0.13218856	0.45068371	0.031294234	234.56079	148.47472	27.270733	35.729252	121.81532	8.458519	1.443	-1.4450001	1.443	-1.4450001	0.14137214	0.19861592	0.86781144	0.54931629	0.10089433	0.13218856	0.45068371	0.031294234	234.56079	148.47472	27.270733	35.729252	121.81532	8.458519	0.14137214	0.19861592	15.879017	7.5130072	3.8548484	10.854949	5.0288019	2.538552	2.5993993	44.385895	18.974106	8.2964525	2	0	0	1	15	27.133842	0	0	5.6825762	200.81857	23.61659	0	2.78177	18.01075	11.375222	0	18.439579	57.281158	21.625153	0	176.43184	0	0	8.1334696	47.724434	0	18.01075	12.313473	0	195.30025	29.8148	0	46.169998	0.71242565	270.29004	389.26587	3.2520001	2.590661	-145.58844	-951.26587	5.1230698	-8.8168602	8.8168602	-1.2592	60.151165	10.336379	1.2080339	47.044552	0.012785185	-2.9028051	1.2915353	3.3795722	0.44306472	-1.9136574	45.836517	1.46729	-145.82875	-943.77838	8.0970201	-9.2349796	9.2349796	-1.17992	0.058851827	4258.3965	3.9185927	1.9082185	-134.94603	-931.88275	-1.34957	-8.9509897	8.9509897	-1.3523999	523.02252	313.18658	209.83597	465.82031	57.202229	451.92822	303.21295	103.35062	148.71527	0.59880131	0.40119869	0.89063144	0.10936858	0.8640703	0.57973212	303.92407	1.0051348	0.073914967	3.8587489	1.5087763	1.0490899	275.90625
0	O=C1C=C(NCCNc2ccccc2)C(=O)c2ccccc12	141	13	0.46153846	0.85714287	7	3.4624383	8.5819073	1197	33	12	38	56.362595	1.4832262	16	5	0.125	12	40	3	5	0.125	25	0	12.004212	10.187716	7.1807394	5.5653839	1	292.33798	22	0	18	0	0	0	2	2	0	0	24	15.363597	11.949383	10.75402	7.7828231	0	0.46637034	5.5849624	112	1.4021595	1.6359255	-1.6359255	0.12499546	0.17556117	66.817726	49.353413	17.238026	8.458519	8.458519	0	0	24.509808	85.784325	0	0	0	27.407623	0	0.8754769	0.47808468	0.095156118	0.12452313	0.52191532	0.029367007	252.16182	137.70175	27.407623	35.866142	150.3262	8.458519	1.636	-1.636	1.636	-1.636	0.12469438	0.17542787	0.8754769	0.47808468	0.095156118	0.12452313	0.52191532	0.029367007	252.16182	137.70175	27.407623	35.866142	150.3262	8.458519	0.12469438	0.17542787	16.84375	8.203125	4.3083901	11.734961	5.6076837	2.9048498	2.9911792	46.152687	20.727312	8.6138821	2	0	0	2	14	27.133842	0	0	11.365152	203.10104	30.316141	0	2.6512001	18.01075	29.385973	0	36.879158	54.095581	2.7567475	0	176.43184	0	2.7567475	8.6120396	47.724434	0	18.01075	9.1278973	20.767498	176.43184	48.254379	0	58.200001	0.72083795	288.02795	405.55298	2.6389999	1.978299	-155.14816	-1002.1761	16.89056	-8.5819197	8.5819197	-1.38797	70.865334	15.544701	1.2668701	48.507587	0.000618909	-3.8495231	1.4787356	3.2653532	0.3608025	2.0683348	47.240719	1.5627447	-155.41499	-998.03931	21.178289	-8.7095499	8.7095499	-1.28554	0.01478579	6422.9746	4.6873293	1.4443964	-142.64409	-980.53113	6.1368098	-8.6488504	8.6488504	-1.45592	548.82373	340.31534	208.50841	486.43713	62.386627	556.75592	341.11975	131.80695	215.63617	0.62008131	0.37991869	0.88632667	0.11367334	1.0144531	0.62154698	317.04935	0.98851544	0.003829497	4.7129006	1.5424719	0.29164812	295.73438
0	O=C(Nc1ccc(OCCCCCCCC)cc1)c1ccc(C)cc1	141	19	0.47368422	0.89999998	10	3.9534993	8.9167366	2028	31	12	54	69.774979	1.2921293	29	13	0.23636363	12	55	1	13	0.23636363	42	0	15.385046	14.068549	9.2967644	8.0998411	0	339.479	25	0	22	0	0	0	1	2	0	0	26	17.907566	15.493353	12.185872	9.8837767	0	0.41335541	5.7004399	116	1.4985905	1.730441	-1.730441	0.14812426	0.19919284	85.685036	66.063675	0	8.6190128	0	12.949531	0	100.97842	88.972588	0	0	0	13.566921	2.6406472	0.92316478	0.54327196	0.042710409	0.076835193	0.45672804	0.034124784	350.31873	206.15857	16.207567	29.157099	173.31726	12.949531	1.733	-1.73	1.733	-1.73	0.14772071	0.19942197	0.92316478	0.54327196	0.042710409	0.076835193	0.45672804	0.034124784	350.31873	206.15857	16.207567	29.157099	173.31726	12.949531	0.14772071	0.19942197	21.301775	12.398438	8.4850254	16.779224	9.6624584	6.5598378	6.4851422	60.760998	35.237003	10.487991	1	0	0	1	19	13.566921	0	0	5.6825762	306.61139	30.611359	0	5.9866199	10.999887	23.269535	0	20.926258	30.233366	0	0	141.14548	113.21043	74.652206	10.44452	23.862217	10.999887	0	11.614578	20.767498	254.35591	26.185041	66.652031	38.330002	0.65756994	379.47583	516.26294	6.2779999	4.4740262	-176.26186	-1237.8579	-69.235519	-8.31703	8.31703	-0.38916999	56.808678	13.023534	-2.1127667	50.59325	0.006387039	-1.2634205	1.5006475	4.5603709	1.4644057	-12.875511	52.706017	4.0603666	-176.7317	-1229.2014	-53.674271	-8.2716303	8.2716303	-0.58679003	0.81060183	14129.973	6.4515524	4.2316566	-164.95721	-1219.7196	-67.261467	-8.3589497	8.3589497	-0.47591001	722.28217	491.74594	230.53619	680.63232	41.649837	852.19574	398.82764	261.20975	453.3681	0.68082249	0.31917748	0.94233578	0.057664219	1.1798654	0.55217707	421.7977	0.90313238	0.00568945	7.0179906	1.2986881	0.52935606	375.89062
0	O=[N+]([O-])c1cc(C#N)ccc1O	141	6	0.5	1	3	2.4315839	6.8728976	193	16	6	16	29.593628	1.8496017	4	3	0.1875	6	16	1	3	0.1875	8	1	5.8901882	3.7320509	3.0240026	1.9880339	0	164.12	12	0	7	0	0	0	2	3	0	0	12	9.1378279	4.5604777	5.6470656	2.8745749	0	0.65002245	4.5849624	56	2.5119853	1.1271404	-1.1271404	0.26763761	0.31429783	12.254904	39.332237	0	8.458519	10.324173	0	6.6995511	24.509808	0	0	17.742489	0	33.931049	7.7675405	0.63531107	0.52136844	0.25896484	0.36468893	0.47863156	0.1057241	102.29796	83.95089	41.698589	58.722313	77.069382	17.023724	1.127	-1.126	1.127	-1.126	0.26796806	0.3143872	0.63531107	0.52136844	0.25896484	0.36468893	0.47863156	0.1057241	102.29796	83.95089	41.698589	58.722313	77.069382	17.023724	0.26796806	0.3143872	10.083333	4.296875	2.4930749	6.3815556	2.5908749	1.4463823	1.3778177	19.593172	6.2888279	4.0002842	2	0	0	1	6	17.742489	0	0	0	73.961563	49.089119	13.566921	1.172084	25.385227	7.0856161	0	98.596107	3.185575	0	0	52.929554	0	8.0001755	3.9476199	7.0856161	56.444584	50.935009	25.03075	2.7567475	52.929554	0	0	89.839996	0.87894291	161.02026	186.7243	1.228	5.4177327	-100.69257	-439.72495	19.30254	-10.28673	10.28673	-1.21315	30.611824	3.3737986	1.0842406	19.16136	0.066437475	-8.9244032	0.40447414	1.478865	0.16663405	6.1268888	18.07712	5.5306616	-100.9269	-438.72366	20.5322	-10.12017	10.12017	-1.34755	1.2487233	1028.9517	2.5038986	5.5638037	-90.728035	-425.16425	8.5709896	-10.33132	10.33132	-1.31607	327.1297	144.50099	182.62871	197.5481	129.5816	162.85262	205.63992	38.12772	42.787312	0.44172385	0.55827618	0.60388309	0.39611691	0.49782276	0.62861896	166.71219	1.1578131	0.033342417	1.9595023	1.5843767	0.35780329	141.75
0	O=C(OC1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C2(C)CCC(O)CC12O)C	141	15	0.46666667	0.875	8	3.5973444	9.8037357	2994	67	0	83	98.054016	1.1813737	50	15	0.1744186	0	86	1	15	0.1744186	85	0	22.107901	20.396976	13.997402	12.871646	1	462.715	33	0	29	0	0	0	0	4	0	0	36	24.181435	20.474327	15.420194	12.948997	0	0.3512581	6.1699252	186	1.5788273	2.3301554	-2.3301554	0.11131582	0.16809565	223.65675	18.34063	0	0	20.648346	14.708499	0	60.909191	119.84233	0	0	0	13.566921	18.038837	0.8632611	0.43363753	0.064539544	0.13673888	0.5663625	0.072199337	422.7489	212.35728	31.605757	66.962601	277.35422	35.356846	2.332	-2.332	2.332	-2.332	0.11106347	0.16809605	0.8632611	0.43363753	0.064539544	0.13673888	0.5663625	0.072199337	422.7489	212.35728	31.605757	66.962601	277.35422	35.356846	0.11106347	0.16809605	26.074074	9.465066	4.3895745	25.354864	9.1957321	4.261889	7.0653491	87.587646	57.534351	13.2014	3	0	0	2	28	13.566921	0	0	0	380.51242	17.212255	27.133842	6.1251001	50.770454	7.7454643	47.799404	0	26.464777	0	0	0	207.55246	199.95609	13.14736	34.862103	50.770454	26.464777	12.937299	0	207.55246	7.7454643	199.95609	66.760002	0.66516203	489.71149	695.64252	7.3130002	4.0562711	-246.64519	-2523.8271	-270.09232	-10.39193	10.39193	0.95570999	114.45684	27.869139	-2.1619728	58.385517	0.008861576	-1.6362959	0.54032016	14.276576	0.19424219	13.376428	60.547489	3.2445519	-247.47989	-2481.7363	-173.71735	-10.78375	10.78375	0.80663002	0.86210668	11300.018	4.9417729	3.6527584	-233.56059	-2500.2671	-257.10019	-10.68786	10.68786	0.87134999	763.56775	589.6366	173.93114	643.28265	120.28506	1375.0326	405.60742	415.70544	969.42511	0.77221256	0.22778745	0.84246969	0.15753031	1.8007997	0.53120029	527.56659	0.93107462	0.0719271	4.5042629	2.2399399	1.2080085	496.96875
0	Brc1ccc(cc1)C(=O)c1[nH0]oc(c2ccc(OC)cc2)c1[S+2]([O-])([O-])c1ccccc1	141	14	0.5	1	7	3.4621828	9.6531696	2540	53	23	47	81.414108	1.7322152	16	7	0.14	23	50	1	7	0.14	26	0	18.682714	13.005553	11.436945	6.8034182	0	498.353	31	1	23	0	0	0	1	5	0	1	34	22.009861	15.38854	14.913052	9.7491493	0	0.36875206	6.0874629	166	1.5402009	2.6117878	-2.6117878	0.12912293	0.17850512	56.176754	76.704697	0	0	8.458519	19.342672	4.1846013	98.03923	97.787621	0	0	0	13.566921	40.422638	0.79267246	0.60242647	0.13019457	0.20732756	0.39757353	0.077133	328.70831	249.81641	53.989559	85.975349	164.86723	31.985792	2.6110001	-2.6110001	2.6110001	-2.6110001	0.12906933	0.17847568	0.79267246	0.60242647	0.13019457	0.20732756	0.39757353	0.077133	328.70831	249.81641	53.989559	85.975349	164.86723	31.985792	0.12906933	0.17847568	24.134949	10.508121	5.2394743	19.479723	8.4171858	4.1736517	5.289176	62.208687	30.047312	12.302162	4	0	0	0	20	56.468704	0	0	0	299.83218	46.994022	0	5.2498002	10.999887	73.455894	6.8792672	0	29.804539	48.219456	0	241.0509	0	51.197521	11.86833	81.768028	30.596485	3.1014678	11.185751	11.689501	229.36139	5.6876111	88.217232	86.470001	0.88980949	414.68365	560.06708	5.152	2.9144552	-239.19128	-1838.4403	13.8963	-9.4158401	9.4158401	-1.00495	77.34861	16.329817	-4.6595907	50.314335	0.081000939	-12.758986	-0.47432005	4.6503921	2.9712386	6.4473858	54.973927	4.1895332	-240.69366	-1814.0802	104.13791	-9.2918797	9.2918797	-1.43769	1.6488694	12015.323	4.9102001	3.2117867	-222.71338	-1796.6727	7.2596998	-9.4312696	9.4312696	-1.0880001	701.98438	348.14517	353.83923	611.13763	90.846741	909.00702	923.87421	5.6940503	14.867166	0.49594432	0.50405568	0.8705858	0.12941419	1.2949107	1.3160894	439.20306	1.2305012	0.091402113	4.1469598	2.3499649	1.2537414	405
0	s1c(SCC(=O)OCC)c(C#N)c(N)c1C(=O)OCC	141	12	0.5	1	6	3.2688751	8.3431015	879	28	5	34	64.651215	1.9015064	14	12	0.35294119	5	34	2	12	0.35294119	26	1	12.728367	7.6213202	7.6270385	3.017767	1	314.38599	20	0	12	0	0	0	2	4	0	2	20	15.120955	8.2925291	9.5444422	3.5640435	0	0.4689956	5.321928	92	2.5446925	1.8720412	-1.8720412	0.15198465	0.16818453	45.00724	59.850044	37.537533	19.760618	0	29.416998	0	43.656017	0	19.760618	17.742489	0	27.133842	11.658631	0.78104585	0.38504764	0.12452482	0.21895413	0.61495233	0.094429307	243.31456	119.9516	38.792473	68.209473	191.57243	29.416998	1.87	-1.8710001	1.87	-1.8710001	0.15240642	0.16835916	0.78104585	0.38504764	0.12452482	0.21895413	0.61495233	0.094429307	243.31456	119.9516	38.792473	68.209473	191.57243	29.416998	0.15240642	0.16835916	18.049999	9.1065092	5.0578513	16.028633	8.0333071	4.4402118	6.4381461	41.663101	25.612898	8.0299368	3	0	0	1	11	44.876331	0	0	17.742489	193.09296	41.124062	0	1.805884	32.897186	15.490929	45.861992	106.74718	28.406193	0	0	0	0	132.90601	7.6760898	69.724205	31.059357	0	21.145723	2.7567475	32.897186	74.577011	130.14926	102.41	0.86023515	311.52405	365.46518	1.614	3.763835	-165.38087	-989.97827	-122.70302	-8.8299103	8.8299103	-1.48253	20.384619	8.3508186	-2.4852691	15.114196	0.020660874	-0.7491982	-0.14338592	1.4467955	0.62030107	-4.4044666	17.599464	3.1957133	-168.80806	-985.8573	-116.34057	-9.5964804	9.5964804	-1.6435601	0.76913053	5032.0801	4.0007572	3.384769	-152.11084	-963.19708	-93.022308	-9.1859198	9.1859198	-1.87631	562.73425	373.2334	189.50089	484.979	77.755257	697.94647	354.55615	183.73251	343.39029	0.66324979	0.33675021	0.861826	0.13817403	1.2402772	0.63005966	323.00763	1.1571603	0.040910989	4.4795575	1.717221	0.90605617	271.6875
0	ON=C(CC(NO)c1ccccc1)c1ccccc1	141	10	0.5	1	5	3.077019	8.2114706	728	26	12	35	52.921547	1.5120442	16	7	0.19444445	12	36	1	8	0.22222222	23	0	10.399601	8.5579596	6.0577326	5.1218438	1	256.30499	19	0	15	0	0	0	2	2	0	0	20	13.501789	10.087576	9.3468666	7.1161566	0	0.5023343	5.321928	90	1.8705394	1.5341188	-1.5341188	0.16075839	0.20496587	17.232086	56.764759	0	8.6190128	20.648346	0	0	4.4170794	122.54904	10.885262	5.3395767	0	11.166143	11.166143	0.84009433	0.61581463	0.083085306	0.15990566	0.38418537	0.076820351	225.80681	165.52324	22.332287	42.980633	103.2642	20.648346	1.535	-1.534	1.535	-1.534	0.16091205	0.20469362	0.84009433	0.61581463	0.083085306	0.15990566	0.38418537	0.076820351	225.80681	165.52324	22.332287	42.980633	103.2642	20.648346	0.16091205	0.20469362	15.39	8.3232002	4.5	11.162408	5.9193668	3.1513917	3.4775994	40.872688	16.831312	7.5550828	4	0	0	3	14	10.885262	0	0	0	185.01007	6.6995511	44.816311	3.0706	20.625084	2.7567475	51.208206	0	6.37115	19.399862	0	176.43184	22.850374	0	7.5283298	0	19.399862	71.83329	10.353119	0	195.30025	2.7567475	0	64.849998	0.71662712	268.78745	357.6546	3.0739999	0.89215356	-138.42923	-889.66858	36.959961	-9.4494696	9.4494696	0.094690003	56.3409	4.1933737	2.5288539	42.211796	0.004807208	-3.4019306	0.60476345	4.0739312	0.3539634	5.2522326	39.682941	0.87235427	-138.7581	-882.4245	30.05829	-9.3416004	9.3416004	-0.0308	0.26825681	3117.418	3.4875383	0.99528337	-127.13488	-868.25275	46.050541	-9.6201801	9.6201801	-0.11489	499.91364	291.9476	207.96605	404.11813	95.795502	448.13956	319.01993	83.981552	129.11964	0.58399606	0.41600394	0.8083759	0.1916241	0.89643395	0.63815004	296.86133	0.98148268	0.12787461	3.2889271	1.4948587	1.1761059	261.14062
0	Sc1[nH0][nH0]c([nH0]1N)C(F)(F)F	141	5	0.40000001	0.66666669	3	2.1664915	6.6328645	142	14	5	14	31.038307	2.2170219	3	3	0.21428572	5	14	0	3	0.21428572	9	0	5.8945251	1.5	2.8403931	0.25	1	184.145	11	0	3	0	3	0	4	0	0	1	11	8.6462641	1.6547005	4.9265389	0.28867513	0	0.68403846	4.4594316	56	2.6493051	1.3062745	-1.3062745	0.34733424	0.18298709	0	0	25.019123	0	13.166624	11.190562	9.0455017	0	0	45.205067	35.725906	10.389583	0	0	0.70754921	0.60985118	0.069383055	0.29245079	0.39014885	0.22306772	105.9501	91.320557	10.389583	43.792271	58.421814	33.402691	1.3049999	-1.306	1.3049999	-1.306	0.34789273	0.18300153	0.70754921	0.60985118	0.069383055	0.29245079	0.39014885	0.22306772	105.9501	91.320557	10.389583	43.792271	58.421814	33.402691	0.34789273	0.18300153	9.090909	2.8027682	1.7728531	7.960494	2.4185591	1.5099288	1.7502658	16.251379	10.488621	3.2461174	2	0	0	1	5	18.842079	0	0	21.480953	76.155922	24.357187	0	0.3829	32.774666	35.102585	0	0	2.3279202	46.80019	7.7595162	0	0	44.880341	3.2544401	0	79.982925	8.4525948	2.3279202	0	32.774666	0	46.107109	95.529999	1.1966066	149.74237	153.88934	0.18076	6.2035742	-125.78794	-499.96906	-44.460941	-9.5689001	9.5689001	-0.84141999	11.933353	1.9927155	7.2397227	9.8526411	0.0000239	-4.8401504	-0.076299511	0.16372716	0.17020212	0.000545292	2.6129181	6.3144093	-126.66676	-501.96475	-81.050369	-10.21408	10.21408	-0.93351001	0.5930025	1037.5516	2.3736949	5.265583	-110.85555	-467.94345	-71.013847	-9.8212605	9.8212605	-1.27516	305.86081	91.949295	213.91153	271.90201	33.958809	119.99383	279.36844	121.96223	159.37463	0.30062461	0.69937539	0.888973	0.111027	0.39231512	0.91338426	157.06027	1.5369431	0.070782885	1.9381136	1.2109317	0.51563615	119.8125
0	O=[N+]([O-])c1ccccc1COC(=O)Nc1ccccc1	141	11	0.45454547	0.83333331	6	3.324121	8.3232565	920	26	12	32	53.677483	1.6774213	12	6	0.18181819	12	33	2	6	0.18181819	19	0	10.483466	7.9032593	5.8772659	4.0915871	0	272.25998	20	0	14	0	0	0	2	4	0	0	21	14.372033	9.3804693	9.6647034	5.8745747	0	0.48464775	5.3923173	96	1.6993973	1.7738018	-1.7738018	0.20597287	0.17027386	18.954454	68.107109	0	8.6190128	0	6.6995511	19.199511	36.764713	61.274521	0	0	13.566921	36.434803	0.13689101	0.71812582	0.54930019	0.18586552	0.28187421	0.45069978	0.096008688	193.71982	148.17784	50.138615	76.037682	121.57964	25.899061	1.775	-1.773	1.775	-1.773	0.2056338	0.17033277	0.71812582	0.54930019	0.18586552	0.28187421	0.45069978	0.096008688	193.71982	148.17784	50.138615	76.037682	121.57964	25.899061	0.2056338	0.17033277	16.371881	8.4444447	5.3789062	11.392	5.7530208	3.6080782	3.2769206	38.049515	17.908484	7.3160844	1	0	0	1	12	13.566921	0	0	5.6825762	170.5715	69.033417	0	3.6099	0	32.413002	10.999887	50.935009	3.185575	0	0	158.78867	0	50.301971	7.3551102	41.94772	0	50.935009	3.185575	23.524246	179.71492	7.3166366	0	84.150002	0.78977394	269.75748	344.73154	3.204	4.7887721	-158.24577	-959.30396	-19.90251	-8.8914804	8.8914804	-1.02619	51.556229	7.9971528	-6.1630087	33.384121	0.00591122	-5.9295421	0.72069496	3.2246423	0.83939433	6.2237067	39.547127	5.2060742	-158.61443	-952.32184	-6.11935	-8.8138704	8.8138704	-1.04354	1.1439388	3869.5308	3.7699642	4.6744313	-144.79927	-934.66278	-33.968311	-8.8833103	8.8833103	-1.00111	494.3613	264.30539	230.05594	386.65646	107.70485	469.14206	407.88916	34.249443	61.252876	0.53464007	0.4653599	0.78213334	0.21786667	0.94898617	0.82508314	283.99918	1.0938255	0.040920369	3.9533045	1.4077851	0.79970545	248.90625
0	O=[N+]([O-])c1ccccc1COC(=O)NC(Cc1ccccc1)C(=O)O	141	13	0.46153846	0.85714287	7	3.5547082	8.9853611	1694	34	12	41	68.662987	1.6747071	16	10	0.23809524	12	42	3	10	0.23809524	27	0	13.123384	9.6877165	7.3941488	5.1420641	0	344.323	25	0	17	0	0	0	2	6	0	0	26	18.233841	11.242276	11.969234	7.0244045	0	0.41335541	5.7004399	120	1.7675543	2.4736035	-2.4736035	0.14618881	0.13329233	29.48699	72.372498	3.1459606	8.6190128	10.324173	21.408051	19.199511	14.463444	85.784325	0	0	13.566921	50.001724	7.9044313	0.6360001	0.5106529	0.21254224	0.3639999	0.4893471	0.15145765	213.87224	171.72086	71.473076	122.40481	164.5562	50.931732	2.4749999	-2.474	2.4749999	-2.474	0.14626263	0.13338722	0.6360001	0.5106529	0.21254224	0.3639999	0.4893471	0.15145765	213.87224	171.72086	71.473076	122.40481	164.5562	50.931732	0.14626263	0.13338722	21.301775	10.982699	7.2600002	15.38554	7.8160682	5.1096096	4.8101773	47.600689	23.239311	8.9394207	3	0	0	3	15	13.566921	0	0	5.6825762	195.28809	77.042366	27.133842	2.7832699	18.01075	22.147717	38.844074	76.320236	6.37115	18.868406	0	158.78867	0	47.545223	8.81919	65.809937	0	94.330986	10.353119	2.7567475	198.58333	15.0621	0	121.45	0.80501938	336.27704	427.72012	3.052	9.2193871	-205.09645	-1376.0952	-106.09204	-9.5421	9.5421	-1.16644	56.430901	8.1211023	-7.0050764	38.180035	0.23628469	-9.5378618	0.88973647	5.0384264	1.4321918	3.9653165	45.185112	9.727026	-205.66086	-1361.1179	-89.282387	-9.42276	9.42276	-1.25932	1.8298191	6841.4951	4.4575119	9.4978266	-188.37509	-1347.5018	-120.63692	-9.6635504	9.6635504	-1.2539901	586.0014	313.2612	272.74023	419.3338	166.66762	775.32141	674.75934	40.520962	100.56213	0.53457409	0.46542588	0.71558493	0.28441504	1.3230709	1.1514636	354.45236	1.1165158	0.039785858	4.3727293	1.6261489	0.87220174	308.39062
0	O=C(OCC)C=Cc1ccc(N=[N+]([O-])c2ccc(cc2)C=CC(=O)OCC)cc1	141	21	0.47619048	0.90909094	11	4.0823307	9.3575859	2994	38	12	51	79.469063	1.5582169	22	12	0.23076923	12	52	5	15	0.28846154	35	0	16.278086	13.342417	9.1019497	6.878315	0	394.427	29	0	22	0	0	0	2	5	0	0	30	21.062267	15.363597	14.01157	9.3131933	0	0.37091795	5.9068904	136	1.5771325	2.1341879	-2.1341879	0.13428606	0.14625981	81.311485	98.148766	0	0	6.6995511	29.416998	0	90.932053	51.583427	0	26.386564	0	27.133842	5.0075121	0.83616275	0.48255798	0.077147856	0.16383724	0.51744205	0.08668939	348.36227	201.0434	32.141354	68.257904	215.5768	36.11655	2.1329999	-2.1329999	2.1329999	-2.1329999	0.13455227	0.14627285	0.83616275	0.48255798	0.077147856	0.16383724	0.51744205	0.08668939	348.36227	201.0434	32.141354	68.257904	215.5768	36.11655	0.13455227	0.14627285	25.262222	14.135734	9.7768593	18.012812	9.9477215	6.8137646	6.1788421	59.599445	31.416553	11.090773	4	0	0	0	18	53.520405	0	0	0	297.05286	50.387424	0	4.7649002	0	19.414993	69.724205	68.688652	6.37115	16.663008	0	176.43184	35.286369	72.165527	10.95934	73.64827	16.663008	26.836138	6.37115	5.513495	176.43184	92.629814	66.652031	93.709999	0.74069995	416.62018	532.5058	5.1290002	6.0300493	-222.49355	-1508.0238	-32.440651	-9.4641895	9.4641895	-1.43832	78.737625	12.879682	-4.9559984	53.042419	0.050713025	1.1955582	1.0629303	4.1318946	0.47808948	7.5699863	57.998417	6.1247945	-223.09186	-1495.2366	-40.58329	-9.4019098	9.4019098	-1.4191	1.431998	17074.803	6.5795245	6.5536766	-205.30354	-1481.8268	-54.587009	-9.3954296	9.3954296	-1.60955	757.40588	486.77371	270.6322	644.99731	112.40856	1038.2883	577.25848	216.14149	461.02982	0.64268535	0.35731462	0.85158741	0.14841259	1.3708479	0.76215208	443.1767	1.0330807	0.030737193	6.9155307	1.3249271	1.2124326	381.79688
0	O=C(OC(C)C)C1=C(NC(C)=C(C(=O)OC(C)C)C1c1cccc(OC)c1OC)C	141.2	10	0.5	1	5	3.162513	9.5979414	2152	52	6	61	88.643188	1.4531671	31	17	0.27419356	6	62	4	17	0.27419356	52	0	18.913591	15.964102	9.9320898	6.9194436	0	417.50198	30	0	23	0	0	0	1	6	0	0	31	22.585058	17.049524	14.115499	8.2805986	0	0.36176345	5.9541965	150	2.4822409	2.4490483	-2.4490483	0.11928649	0.14100663	148.85384	56.729103	25.536053	0	0	29.416998	0	126.94951	24.509808	0	0	0	27.270733	10.015024	0.85153449	0.42010468	0.082989827	0.14846554	0.57989532	0.065475717	382.57831	188.74507	37.285759	66.702759	260.53598	29.416998	2.4460001	-2.447	2.4460001	-2.447	0.11937857	0.14098896	0.85153449	0.42010468	0.082989827	0.14846554	0.57989532	0.065475717	382.57831	188.74507	37.285759	66.702759	260.53598	29.416998	0.11937857	0.14098896	26.253902	11.743802	6.2925091	21.474424	9.535533	5.0827498	6.8256688	67.062584	44.129417	11.480285	2	0	0	1	17	27.133842	0	0	5.6825762	320.94424	69.748161	0	3.8418	40.010525	15.490929	82.661507	0	3.185575	82.652382	4.4107962	52.929554	0	210.44295	11.32787	69.724205	21.999775	18.01075	42.90517	0	52.929554	15.490929	270.72382	83.089996	0.72013295	449.28107	579.75677	3.82374	3.7849081	-238.53893	-2117.2827	-205.7225	-8.4244204	8.4244204	0.022159999	88.504356	23.39879	-1.0329945	53.045444	0.16357847	-1.5915755	0.72226763	5.928124	0.77720076	5.2461543	54.078438	3.454242	-239.35681	-2083.9744	-194.94296	-8.6514397	8.6514397	-0.12671	0.6506142	5791.7061	3.7245514	2.8223176	-222.33424	-2086.0642	-208.9371	-8.5119896	8.5119896	-0.053679999	678.12347	512.69373	165.42976	645.20325	32.920219	1254.0488	404.80664	347.26395	849.24219	0.75604773	0.24395227	0.95145392	0.048546053	1.8492928	0.59695119	474.02536	0.99460739	0.20176224	3.2175436	2.6015494	1.4452547	419.76562
0	O=C1OC(C#N)(Cc2ccccc12)c1ccccc1	141.2	9	0.44444445	0.80000001	5	2.8569188	8.2298536	638	33	12	30	43.152969	1.4384323	11	2	0.0625	12	32	1	2	0.0625	18	1	10.166969	8.9032593	6.0311198	5.1951408	0	249.269	19	0	16	0	0	0	1	2	0	0	21	13.294683	10.587576	9.2499485	7.2036901	0	0.51875818	5.3923173	102	1.7785013	1.2912189	-1.2912189	0.22913019	0.22041288	19.440624	38.388474	20.299505	0	0	14.708499	0	16.671984	98.03923	0	17.742489	0	16.070677	0	0.87247688	0.61536074	0.066583432	0.12752315	0.38463926	0.060939711	210.58231	148.52438	16.070677	30.779177	92.837105	14.708499	1.293	-1.291	1.293	-1.291	0.22892497	0.22075911	0.87247688	0.61536074	0.066583432	0.12752315	0.38463926	0.060939711	210.58231	148.52438	16.070677	30.779177	92.837105	14.708499	0.22892497	0.22075911	13.959184	5.7800002	2.6122448	9.2644558	3.7395315	1.6565119	1.8234066	38.198723	15.559277	7.2981987	2	0	0	0	15	31.30941	0	0	0	185.01007	17.212255	0	3.130054	0	7.7454643	10.999887	47.661102	33.418941	18.868406	0	158.78867	0	0	6.9411502	34.862103	31.059357	0	26.158472	0	177.65706	7.7454643	0	50.09	0.73205554	241.36148	340.50558	3.2160001	4.730576	-132.07932	-831.96271	15.57191	-9.9394398	9.9394398	-0.73075998	60.190029	9.6707411	1.7683424	43.723557	0.031596366	-2.7301013	0.12686923	4.9098167	0.090356588	1.7274494	41.955215	4.4922824	-132.26125	-826.0155	17.10498	-9.6624098	9.6624098	-0.82942998	0.77926975	2507.2161	3.1714783	4.6367359	-121.97012	-814.4765	12.9756	-10.0434	10.0434	-0.82678002	464.34479	225.79759	238.5472	415.0025	49.342289	291.9563	307.96442	12.749598	16.008135	0.48627141	0.51372862	0.89373779	0.10626218	0.62874895	0.66322362	262.14648	1.0347809	0.051610827	3.2135262	1.4842623	0.73004943	240.89062
0	O=C1OC2=C(C=C1C(=O)OCC)CCc1cc(OC)ccc12	141.5	13	0.46153846	0.85714287	7	3.2878268	8.6094189	1052	38	6	38	54.324738	1.4295983	16	6	0.15000001	6	40	4	6	0.15000001	30	0	12.471963	10.430721	7.1512661	5.2295976	0	300.31	22	0	17	0	0	0	0	5	0	0	24	15.68987	11.568549	10.634561	6.6397595	0	0.46637034	5.5849624	116	1.6519392	1.730687	-1.730687	0.17600858	0.20102032	57.0639	70.256805	2.2085397	0	0	14.708499	14.708499	89.586998	0	0	0	0	29.637598	5.0075121	0.77377468	0.43870625	0.12234378	0.2262253	0.56129378	0.10388152	219.11624	124.23211	34.645111	64.062111	158.94624	29.416998	1.732	-1.7309999	1.732	-1.7309999	0.17609699	0.20103987	0.77377468	0.43870625	0.12234378	0.2262253	0.56129378	0.10388152	219.11624	124.23211	34.645111	64.062111	158.94624	29.416998	0.17609699	0.20103987	16.84375	7.2664361	3.4404707	12.398982	5.2644544	2.4638929	2.9669943	44.598686	25.155312	8.0307264	2	0	0	0	13	27.133842	0	0	0	190.81049	53.845306	0	2.3987701	10.999887	15.490929	69.724205	20.926258	6.37115	60.623425	0	75.816162	18.868406	38.569443	7.9043002	69.724205	10.999887	0	17.985727	5.2434282	108.30955	36.417187	68.709885	61.830002	0.76543856	283.17834	392.33716	2.898	6.2533174	-173.38062	-1123.5688	-147.86499	-8.8644695	8.8644695	-1.34654	65.478096	20.76428	-1.5833745	46.082806	0.035602164	-6.1491299	1.2628012	3.4077656	0.23778501	-6.0751595	47.66618	6.0039444	-173.89926	-1116.485	-157.50131	-8.8845301	8.8845301	-1.38905	0.64214915	4956.5049	4.0625887	5.7880301	-161.685	-1105.873	-155.01733	-8.89254	8.89254	-1.37879	538.34711	377.48068	160.86644	442.10904	96.238075	653.79651	278.45981	216.61424	375.33673	0.70118457	0.29881546	0.82123417	0.17876585	1.2144517	0.51724952	314.19241	1.0530264	0.020621067	4.3671312	1.5405476	0.62712163	285.1875
0	Clc1ccc(cc1)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]	141.5	11	0.45454547	0.83333331	6	3.146822	8.649044	1023	36	12	34	59.741188	1.7570938	12	7	0.2	12	35	2	7	0.2	21	0	12.58645	8.9641018	6.5606384	3.9760678	0	321.716	22	0	15	1	0	0	1	5	0	0	23	16.275656	10.284093	10.472764	5.5993195	0	0.4530769	5.523562	110	2.0847495	1.773312	-1.773312	0.16043401	0.19472919	68.978508	55.212666	19.125578	8.458519	0	6.6995511	0	61.274521	29.581947	0	0	0	47.497971	5.0075121	0.80385083	0.47496516	0.17395324	0.19614917	0.52503484	0.022195941	242.63173	143.36195	52.505482	59.205032	158.47482	6.6995511	1.775	-1.774	1.775	-1.774	0.16	0.19447576	0.80385083	0.47496516	0.17395324	0.19614917	0.52503484	0.022195941	242.63173	143.36195	52.505482	59.205032	158.47482	6.6995511	0.16	0.19447576	18.340265	8.203125	4.3083901	14.197842	6.2671361	3.2602	4.0445366	41.691517	19.584484	8.1229582	1	0	0	0	13	13.566921	0	0	0	208.71463	71.013672	0	3.5227001	21.999775	12.773228	0	50.935009	30.233366	70.767738	0	109.35971	0	52.392246	8.1424904	30.947832	21.999775	50.935009	16.858006	6.2573543	105.85911	5.6876111	109.91638	81.349998	0.84775674	301.83676	379.49094	3.68174	5.05863	-184.87944	-1165.816	-46.018841	-9.9152098	9.9152098	-1.30471	85.649712	11.874569	-4.393744	40.363052	0.050880048	-4.6256337	1.908703	3.1480389	0.29145426	28.30447	44.756794	5.1028357	-184.50153	-1154.3129	-45.37532	-9.9917498	9.9917498	-1.5167	1.098094	4532.8164	3.7535977	4.7779741	-169.33116	-1141.5862	-57.411411	-9.7118702	9.7118702	-1.33231	520.57709	284.52533	236.05173	407.81653	112.76054	505.03247	418.75577	48.473602	86.276695	0.54655755	0.45344242	0.7833932	0.21660681	0.97013968	0.80440688	314.95529	1.1823039	0.11184988	3.3958561	1.5095621	1.1357089	272.10938
0	S=C1C=C(OC(C)=C1)C	141.5	4	0.25	0.33333334	3	1.9591479	6.0257225	84	9	0	17	25.835384	1.5197284	8	2	0.11764706	0	17	3	2	0.11764706	14	0	6.2876935	4.6547008	3.1753213	2.1547005	0	140.20599	9	0	7	0	0	0	0	1	0	1	9	6.8533711	5.1462646	4.1815405	2.7876937	0	0.7642045	4.1699252	42	2.3976169	0.5163123	-0.5163123	0.18896239	0.61670339	25.592316	56.832321	0	0	0	0	0	62.005161	4.1846013	0	0	0	0	2.503756	0.98343182	0.45456827	0.016568203	0.016568203	0.54543173	0	148.6144	68.69352	2.503756	2.503756	82.424637	0	0.51999998	-0.51700002	0.51999998	-0.51700002	0.18846154	0.61508703	0.98343182	0.45456827	0.016568203	0.016568203	0.54543173	0	148.6144	68.69352	2.503756	2.503756	82.424637	0	0.18846154	0.61508703	7.1111112	2.7222223	2	5.9710946	2.2297637	1.5991262	1.4793478	21.356344	11.801656	4.0296302	1	0	0	0	4	31.384512	0	0	0	90.433891	23.605396	0	1.9661	0	1.1421763	10.999887	0	0	10.486856	0	35.286369	0	111.84406	4.1198001	10.999887	0	0	10.486856	0	35.286369	1.1421763	111.84406	41.32	0.76027149	151.11816	184.4157	0.64300001	5.0095158	-65.908005	-294.7691	5.63766	-8.2836504	8.2836504	-1.0122401	17.03075	3.2841377	-1.4572574	12.819359	0	-0.79793686	0.14592604	0.5231896	3.0872719	0.25813729	14.276616	3.9872313	-67.574455	-295.7789	-6.0687599	-8.7322702	8.7322702	-0.97812003	0.38611534	725.24872	2.2743652	5.7892017	-62.055782	-287.36359	8.2392502	-8.5679197	8.5679197	-1.4744999	328.25198	244.2863	83.965668	323.86514	4.3868442	127.02888	43.410252	160.32063	83.618629	0.74420363	0.25579637	0.98663574	0.013364258	0.38698587	0.13224673	167.02406	0.96330476	0.043268293	2.0760627	1.5330896	0.43184248	145.54688
0	O=C1OC(OC(=O)C1=Cc1ccccc1C)(C)C	141.5	9	0.44444445	0.80000001	5	2.9595907	8.0477905	597	27	6	32	45.394062	1.4185644	14	4	0.12121212	6	33	3	5	0.15151516	24	0	10.519745	8.8867512	5.6294456	4.4047008	0	246.26199	18	0	14	0	0	0	0	4	0	0	19	13.336499	9.9222851	8.3886471	5.7103434	0	0.52150291	5.2479277	94	1.967539	1.4684122	-1.4684122	0.20571107	0.18947178	38.388474	21.326929	2.2085397	1.1085443	0	0	29.416998	72.915016	49.019615	0	0	0	32.141354	0	0.75029618	0.62499011	0.13037741	0.24970382	0.37500986	0.11932641	184.96712	154.07599	32.141354	61.558353	92.449486	29.416998	1.467	-1.467	1.467	-1.467	0.2058623	0.18950239	0.75029618	0.62499011	0.13037741	0.24970382	0.37500986	0.11932641	184.96712	154.07599	32.141354	61.558353	92.449486	29.416998	0.2058623	0.18950239	14.409972	5.5510206	3.5261707	10.69199	4.0400248	2.5298073	2.3997724	37.183102	21.052898	6.6618576	2	0	0	0	12	27.133842	0	0	0	175.00198	34.424511	0	2.21452	0	15.490929	69.724205	0	6.37115	3.185575	0	70.572739	17.643185	99.978043	6.5419002	69.724205	0	0	9.5567245	0	70.572739	33.134113	99.978043	52.599998	0.75037324	246.52547	328.186	3.605	3.4531767	-141.6403	-877.49951	-120.73105	-9.7421904	9.7421904	-0.95666999	52.898922	12.56824	-6.0064869	26.372786	0.029578969	-1.5726508	0.15040232	2.2773967	0.2508285	11.500518	32.379272	3.3836467	-142.07034	-868.30176	-123.39794	-9.7165804	9.7165804	-0.94628	0.45635447	2265.2378	3.0329008	3.0765378	-132.22023	-862.15283	-132.78316	-9.8147202	9.8147202	-1.01961	445.86496	259.26175	186.60321	349.45285	96.412102	380.33698	273.74692	72.658524	106.59005	0.58148044	0.41851959	0.78376389	0.21623611	0.85303175	0.61396825	265.58142	1.0295099	0.12193785	3.0169013	1.428069	1.0534898	239.20312
0	BrC1CC=C(OC1OCC)C(=O)N	141.5	7	0.42857143	0.75	4	2.6198351	7.0966196	250	17	0	25	44.321968	1.7728786	12	5	0.2	0	25	2	5	0.2	23	0	8.9123201	5.1462646	4.9865084	2.3956118	1	250.092	13	1	8	0	0	0	1	3	0	0	13	9.8449354	5.4307213	6.1470656	2.6902699	0	0.6193822	4.7004399	60	2.4372218	1.4750963	-1.4750963	0.18456401	0.2469254	40.54361	17.061544	8.458519	28.392935	0	12.949531	0	39.703896	43.624847	0	0	0	13.566921	11.658631	0.8232311	0.50265825	0.11680636	0.17676888	0.49734175	0.059962515	177.78535	108.5543	25.225552	38.175083	107.40614	12.949531	1.476	-1.475	1.476	-1.475	0.18428184	0.24677967	0.8232311	0.50265825	0.11680636	0.17676888	0.49734175	0.059962515	177.78535	108.5543	25.225552	38.175083	107.40614	12.949531	0.18428184	0.24677967	11.076923	5.0242214	3	11.679548	5.3222179	3.1903777	4.7816229	28.637516	18.538485	5.1971965	2	0	0	1	7	16.070677	0	0	17.742489	143.66946	23.911806	0	0.90200001	32.897186	5.2587838	58.668819	20.926258	0	5.2434282	0	17.643185	18.868406	79.280106	5.1108398	45.861992	0	0	18.050257	32.897186	36.511589	26.185041	79.280106	61.549999	0.9780978	215.96043	255.69221	0.81400001	2.6041031	-117.54959	-583.82733	-98.195053	-9.3798704	9.3798704	-0.080629997	199.7368	127.28366	-1.4201719	54.944004	0.14095283	-2.6142421	-0.13758257	18.153059	0.25306132	0.038054511	56.227108	3.8803754	-117.72037	-602.39532	-109.92967	-9.7582397	9.7582397	-0.07045	0.44192794	1879.3796	2.7413051	1.6586806	-109.58393	-596.36475	-45.285702	-8.4165001	8.4165001	-0.69079	403.2124	222.75925	180.45314	330.73505	72.477341	328.79266	266.1684	42.306099	62.624256	0.55246133	0.4475387	0.82025021	0.17974979	0.81543291	0.66011959	227.23914	1.3057504	0.12476662	2.0997567	1.8869587	0.74168277	191.53125
0	Fc1ccccc1C=C1C(=O)OC(OC1=O)(C)C	141.5	9	0.44444445	0.80000001	5	2.9595907	8.0477905	597	27	6	29	46.721985	1.6111029	11	3	0.1	6	30	3	4	0.13333334	21	0	9.8977089	7.8867512	5.3184276	3.9047005	0	250.22499	18	0	13	0	1	0	0	4	0	0	19	13.336499	8.9222851	8.3886471	5.1329932	0	0.52150291	5.2479277	94	1.967539	1.5296416	-1.5296416	0.1974774	0.18188746	27.800856	21.326929	11.229385	1.1085443	0	0	29.416998	62.005161	36.764713	0	0	11.908636	32.141354	0	0.68563896	0.61111808	0.1884874	0.31436107	0.38888195	0.12587366	160.2356	142.81987	44.049988	73.466988	90.882713	29.416998	1.529	-1.53	1.529	-1.53	0.19751471	0.18169935	0.68563896	0.61111808	0.1884874	0.31436107	0.38888195	0.12587366	160.2356	142.81987	44.049988	73.466988	90.882713	29.416998	0.19751471	0.18169935	14.409972	5.5510206	3.5261707	10.572104	3.9916484	2.4980764	2.3444512	33.979725	18.976276	6.2740135	2	0	0	0	12	27.133842	0	0	0	164.31448	34.424511	0	2.3164999	0	15.490929	69.724205	0	3.185575	3.185575	0	79.693756	17.643185	81.612144	6.1286998	69.724205	14.960114	0	6.37115	9.1210184	70.572739	33.134113	66.652031	52.599998	0.81533313	233.70258	306.89908	3.46	3.2781491	-155.32204	-896.18195	-157.46042	-9.9013796	9.9013796	-1.19295	48.71452	12.298108	-6.6355109	23.631142	0.052018706	-2.0353293	0.18694666	1.697806	0.2399119	10.848499	30.266651	3.4122162	-155.46251	-884.80133	-163.43723	-9.88657	9.88657	-1.12589	0.28655431	2245.8691	2.9958971	3.0067458	-144.15132	-875.82587	-165.98795	-10.11451	10.11451	-1.24078	438.28253	237.48569	200.79684	319.75394	118.5286	363.11563	307.21918	36.688847	55.89645	0.54185528	0.45814475	0.72956121	0.27043879	0.82849669	0.70096147	250.35944	1.1212209	0.086290874	3.1484454	1.3297547	0.92486548	223.17188
0	O=C(OCCOc1ccc(cc1)C=CC(=O)c1ccccc1)C=Cc1ccc(OC)cc1	141.5	23	0.47826087	0.91666669	12	4.2804747	9.6320181	4204	42	18	56	75.181175	1.342521	24	12	0.20689656	18	58	4	14	0.24137931	36	0	17.770411	15.729168	10.131004	8.1247854	1	428.48398	32	0	27	0	0	0	0	5	0	0	34	22.597801	18.47648	15.635362	11.548809	0	0.35236704	6.0874629	154	1.1572326	2.3290746	-2.3290746	0.12308285	0.14937776	39.461102	149.18889	0	8.458519	0	14.708499	0	77.946503	122.54904	0	0	0	27.133842	7.5112681	0.88957876	0.52609158	0.077513181	0.11042122	0.47390845	0.032908037	397.60406	235.14066	34.645111	49.353611	211.817	14.708499	2.3269999	-2.329	2.3269999	-2.329	0.12333477	0.14942035	0.88957876	0.52609158	0.077513181	0.11042122	0.47390845	0.032908037	397.60406	235.14066	34.645111	49.353611	211.817	14.708499	0.12333477	0.14942035	26.602076	15.089237	10.034602	18.725094	10.491289	6.9164362	6.1390743	67.533035	33.900967	12.548964	2	0	0	0	23	27.133842	0	0	0	355.14542	47.595325	0	5.2266998	21.999775	13.433075	34.862103	41.852516	33.418941	35.383869	0	264.64777	35.286369	10.486856	12.47305	58.724319	21.999775	0	20.043581	0	264.64777	90.57196	35.383869	61.830002	0.71269238	446.95767	601.21869	5.92974	2.5306137	-233.59128	-1645.1731	-47.04631	-9.0089598	9.0089598	-0.65463001	105.46134	20.708071	-2.0862172	66.6064	0.041354902	-7.0893927	1.4738014	4.8544025	0.3398563	11.777308	68.692619	2.2012482	-234.1356	-1634.1885	-76.08313	-8.9205103	8.9205103	-0.57274997	0.32266152	23458.178	7.399116	2.182723	-218.30597	-1620.7937	-77.760643	-9.1126699	9.1126699	-0.70775002	802.18408	487.59738	314.58667	708.98645	93.197624	1134.6392	732.67236	173.01071	401.96677	0.60783732	0.39216271	0.88382018	0.11617985	1.4144374	0.91334695	482.03586	0.9918611	0.007358521	7.4012513	1.8573897	0.63489282	432
0	ClC(Cl)(Cl)COC(=O)NC(c1ccccc1)C(=O)O	141.5	10	0.5	1	5	3.1639636	8.1975288	764	23	6	29	56.853531	1.9604666	10	8	0.27586207	6	29	2	8	0.27586207	21	0	11.744847	6.1712084	6.2057567	2.8415873	0	326.56299	19	0	11	3	0	0	1	4	0	0	19	14.466255	7.0520415	8.7935123	3.8367167	0	0.48546076	5.2479277	90	2.4435036	1.9954233	-1.9954233	0.18124732	0.16510746	0	34.123089	18.097254	8.6190128	10.324173	14.708499	19.199511	2.2085397	150.02036	0	0	13.566921	16.070677	7.9044313	0.72265118	0.64363497	0.12732911	0.27734882	0.356365	0.15001972	213.06825	189.77094	37.54203	81.774208	105.07154	44.232182	1.9960001	-1.995	1.9960001	-1.995	0.18136272	0.16491228	0.72265118	0.64363497	0.12732911	0.27734882	0.356365	0.15001972	213.06825	189.77094	37.54203	81.774208	105.07154	44.232182	0.18136272	0.16491228	17.052631	7.6952662	6.8165679	17.018162	7.6788135	6.8013759	6.8778577	36.875931	16.684071	7.2997303	3	0	0	3	12	13.566921	0	0	5.6825762	198.75488	36.411766	27.133842	3.0042	18.01075	15.0621	34.862103	46.311485	3.185575	0	0	88.215919	3.9819686	141.30815	7.1703501	58.724319	0	43.395977	7.1675434	0	88.215919	35.988361	117.44593	75.629997	0.96985847	294.84247	336.71201	2.75108	6.1914768	-180.21336	-995.4834	-147.02586	-10.32434	10.32434	-0.70433998	37.149406	8.0826826	-2.9463992	23.75601	0.16730098	-8.1194715	0.22370967	3.6764748	1.3690894	1.2432286	26.702408	5.8004246	-178.10187	-983.341	-139.72246	-10.04444	10.04444	-0.92725003	0.91566879	4565.8311	3.7391806	6.0674152	-162.37817	-973.10571	-152.0309	-10.35439	10.35439	-0.62294	514.2804	166.94086	347.33951	388.56671	125.71367	333.21396	692.94232	180.39865	359.72839	0.32461059	0.67538941	0.7555542	0.24444579	0.64792275	1.3474019	298.39044	1.2689759	0.16758649	2.8006775	1.688006	1.1465226	257.34375
0	Brc1ccc([N+](=O)[O-])c2c(cccc12)C=CC(=O)O	141.5	8	0.5	1	4	2.8949151	8.2287779	668	30	10	27	48.276245	1.7880092	8	4	0.14285715	11	28	3	5	0.17857143	14	0	11.124585	7.0414519	6.0638509	4.0653839	0	322.11398	19	1	13	0	0	0	1	4	0	0	20	13.991199	8.4138489	9.0029078	5.7828231	0	0.5023343	5.321928	96	2.1060014	1.4208914	-1.4208914	0.1998927	0.23079108	28.970556	36.094276	0	0	10.324173	21.408051	0	70.343193	36.764713	0	0	0	47.497971	7.7675405	0.66432238	0.62651205	0.21324	0.33567765	0.37348798	0.12243765	172.17274	162.37341	55.265511	86.997734	96.79705	31.732224	1.421	-1.4220001	1.421	-1.4220001	0.19985925	0.23066103	0.66432238	0.62651205	0.21324	0.33567765	0.37348798	0.12243765	172.17274	162.37341	55.265511	86.997734	96.79705	31.732224	0.19985925	0.23066103	15.39	6.6352043	3.5555556	12.080436	5.1328096	2.7192185	3.263504	35.572346	12.249656	7.230444	2	0	0	2	13	0	0	0	0	167.19017	55.3391	27.133842	3.6816001	0	14.83108	23.862217	76.320236	3.185575	0	0	114.06014	17.643185	48.710842	7.5696201	30.947832	0	76.320236	3.185575	10.957781	105.85911	25.388649	45.954094	83.120003	0.97355515	259.17047	330.86362	4.1760001	7.7529631	-156.63261	-899.96674	-7.9765601	-9.7446404	9.7446404	-1.76495	71.813385	6.8789978	-6.263288	36.977177	0.12530702	-5.8321452	0.54967237	6.6896911	4.4248753	20.592537	43.240467	7.4282227	-156.69272	-892.2948	-3.4451301	-9.6666098	9.6666098	-1.79913	1.5246166	3881.9453	3.4715219	8.2060452	-145.26169	-885.01831	-21.317289	-9.90452	9.90452	-1.86538	450.46948	180.73524	269.73425	306.60464	143.86485	256.82477	383.5621	88.999008	126.73732	0.40121529	0.59878474	0.68063354	0.31936648	0.57012689	0.85147184	260.95486	1.3325121	0.064474694	2.5241046	1.9060223	0.6409173	241.73438
0	O=C1OC(Cc2ccc(OC)cc12)(C(=O)OC)C(=O)OC	141.60001	10	0.5	1	5	3.0057211	8.5182362	852	39	6	35	53.267483	1.5219281	14	8	0.22222222	6	36	3	8	0.22222222	27	0	11.796896	8.9391575	6.0528789	3.1951406	1	294.259	21	0	14	0	0	0	0	7	0	0	22	15.620955	9.7925291	9.9787292	4.1388116	0	0.46827638	5.4594316	108	2.2108147	2.1807735	-2.1807735	0.13993582	0.15952654	92.22506	61.851692	0	0	0	14.708499	29.416998	26.718348	12.254904	0	0	0	43.204517	7.5112681	0.67056561	0.31153786	0.17616299	0.32943437	0.68846214	0.15327139	193.05	89.689041	50.715786	94.841286	198.20224	44.125496	2.181	-2.181	2.181	-2.181	0.1398441	0.15955983	0.67056561	0.31153786	0.17616299	0.32943437	0.68846214	0.15327139	193.05	89.689041	50.715786	94.841286	198.20224	44.125496	0.1398441	0.15955983	17.355371	7.0507812	3.2	13.397159	5.3668728	2.4095767	3.4238498	39.589104	25.842897	7.1606336	3	0	0	0	10	40.700764	0	0	0	174.62634	62.599041	0	0.49287	10.999887	23.236393	80.724098	0	30.233366	125.02001	0	52.929554	0	5.2434282	6.88765	104.58631	10.999887	0	11.614578	0	71.797958	23.236393	106.1516	88.129997	0.82520419	287.8913	356.58932	1.471	4.5548325	-183.32451	-1170.4977	-241.02505	-9.4857197	9.4857197	-0.75367999	70.885429	17.557999	3.0823994	42.377304	0.073370643	-6.5300703	0.8333416	3.3441162	0.4111948	6.6992974	39.294903	4.3490829	-183.97977	-1160.7614	-241.07797	-9.4329004	9.4329004	-0.89805001	0.87013423	3277.9929	3.3376372	4.1036234	-170.40933	-1151.6492	-240.12888	-9.5549402	9.5549402	-0.79536003	509.19138	365.45056	143.74083	390.67645	118.51494	797.04767	313.49875	221.70973	483.54892	0.71770763	0.28229234	0.76724875	0.23275127	1.5653204	0.61567956	298.38382	1.1323098	0.12228268	3.325675	1.7670889	1.1629533	259.875
0	Brc1cccc2c(cccc12)CNCc1cccc2c(Br)cccc12	142	12	0.5	1	6	3.4452775	8.9749975	1600	42	20	42	56.882969	1.3543564	17	4	0.088888891	22	45	0	4	0.088888891	23	0	16.770338	12.342417	9.8542423	7.1831746	0	455.19299	25	2	22	0	0	0	1	0	0	0	28	17.225405	14.518297	12.237184	10.082483	0	0.43513325	5.8073549	134	1.2853162	1.1540865	-1.1540865	0.10619638	0.26689121	47.950611	51.184631	8.6190128	0	0	0	0	125.01074	122.54904	0	0	0	0	0.13689101	0.99961489	0.69685197	0.000385119	0.000385119	0.30314803	0	355.31403	247.69667	0.13689101	0.13689101	107.75426	0	1.153	-1.156	1.153	-1.156	0.10667823	0.26643598	0.99961489	0.69685197	0.000385119	0.000385119	0.30314803	0	355.31403	247.69667	0.13689101	0.13689101	107.75426	0	0.10667823	0.26643598	18.367348	8.3471403	3.9835391	16.108263	7.2784443	3.4585648	4.6897235	57.255482	21.824518	11.162622	1	0	0	1	24	0	0	0	0	335.3063	0	5.6825762	7.4871998	18.01075	0	0	0	6.37115	0	0	228.12029	0	128.78734	11.56977	0	0	18.01075	6.37115	16.402067	248.59737	0	91.908188	12.03	0.89079064	355.45093	510.99884	7.507	1.3136598	-171.85028	-1224.3792	101.64147	-8.7560701	8.7560701	-0.76598001	84.483696	5.5947676	1.5534012	67.761971	0.002299111	-0.58111989	0.39769256	10.584444	0.4244608	0.14252518	66.208572	1.244841	-171.44139	-1218.7189	102.90561	-8.7063999	8.7063999	-0.83098	0.096407063	13265.411	5.3983688	1.3543124	-162.01819	-1206.3909	101.85266	-8.8781404	8.8781404	-0.84214002	623.69489	254.20038	369.49451	621.76526	1.9296293	293.09305	427.13565	115.29413	134.04262	0.4075717	0.59242833	0.99690616	0.003093868	0.46993017	0.68484712	387.70218	1.2317077	0.035795879	3.8768048	1.8974839	0.73348367	369.5625
0	S=C1N=C2N(NC(O)=C2C(c2ccccc2)=C1C#N)c1ccccc1	142	11	0.45454547	0.83333331	6	3.1422477	9.0339479	1343	44	12	37	61.0196	1.6491784	12	4	0.1	12	40	4	4	0.1	23	1	13.787102	10.273502	7.9989872	5.5713673	1	344.39801	25	0	19	0	0	0	4	1	0	1	28	17.38854	12.396976	12.202708	8.0412416	0	0.43513325	5.8073549	136	1.5901012	1.7676951	-1.7676951	0.12358067	0.19704854	10.884152	53.770489	64.633545	19.809576	10.324173	0	0	26.718348	98.03923	0	21.617844	5.6825762	0	7.7675405	0.9255302	0.50063211	0.04213069	0.074469775	0.49936789	0.032339089	295.47318	159.82555	13.450116	23.774288	159.42194	10.324173	1.768	-1.7690001	1.768	-1.7690001	0.12330317	0.19672132	0.9255302	0.50063211	0.04213069	0.074469775	0.49936789	0.032339089	295.47318	159.82555	13.450116	23.774288	159.42194	10.324173	0.12330317	0.19672132	18.367348	7.9349999	3.453032	12.115672	5.1346059	2.2022812	2.4883678	49.543514	17.558483	9.7894373	4	0	0	2	15	54.809578	0	0	9.4210396	187.21861	39.515259	13.566921	3.2696841	20.89002	3.0412691	0	73.046326	3.185575	27.971281	0	179.61742	0	47.948776	10.07205	0	47.844887	46.275246	30.973072	5.9423227	176.43184	3.0412691	45.192028	103.74	0.7789008	319.24747	442.15897	3.2520001	9.3199158	-170.60863	-1224.0723	192.62773	-8.32304	8.32304	-1.90399	101.60867	41.222664	-0.69028324	46.881847	0.010347539	-4.6085711	-1.4295868	6.2170281	0.20055576	8.7063618	47.572132	8.6100588	-172.29721	-1221.0459	143.57643	-8.5852804	8.5852804	-1.79775	0.12289207	5124.9517	3.8575768	10.95822	-154.34975	-1193.4539	163.09236	-8.5356503	8.5356503	-2.1928799	568.16504	342.50339	225.66164	535.66559	32.499432	605.54596	399.19543	116.84175	206.35056	0.60282379	0.39717621	0.94279933	0.057200693	1.0657924	0.70260471	340.203	1.0629568	0.043691278	3.8866467	1.7250068	0.81240469	324
0	BrCc1ccc(cc1)CBr	142	7	0.42857143	0.75	4	2.4572477	6.2873545	125	11	6	18	25.058651	1.3921472	8	2	0.11111111	6	18	0	2	0.11111111	12	0	8.6515369	4.7236147	5.3059344	2.5284741	1	263.95999	10	2	8	0	0	0	0	0	0	0	10	7.3973413	5.3973413	4.8637033	3.4494898	0	0.72192812	4.321928	44	2.2137659	0.47736385	-0.47736385	0.13001074	0.18168928	34.551506	17.061544	0	0	0	0	0	4.4170794	136.26932	0	0	0	0	0	1	0.73160064	0	0	0.26839939	0	192.29944	140.68639	0	0	51.613052	0	0.47600001	-0.47600001	0.47600001	-0.47600001	0.13025211	0.18277311	1	0.73160064	0	0	0.26839939	0	192.29944	140.68639	0	0	51.613052	0	0.13025211	0.18277311	8.1000004	4	2.2857144	10.307292	5.2335548	3.058655	5.3943777	25.514343	11.325656	5.1028066	0	0	0	0	10	0	0	0	0	186.60509	0	0	4.0092001	0	0	0	0	6.37115	0	0	70.572739	0	129.38406	5.2114	0	0	0	6.37115	0	108.04861	0	91.908188	0	1.119882	192.29944	235.70341	3.77	0.019519221	-79.845383	-338.98248	16.60718	-9.5721903	9.5721903	-0.45350999	20.266634	0.94230956	0.25689131	16.532816	0.003727553	-0.62739795	-0.045557689	1.6935593	0.006973428	1.1397794	16.275925	0.012884099	-79.435112	-338.56116	10.89603	-9.6941795	9.6941795	-0.76989001	0.000166292	2965.748	3.3519542	0.022293497	-77.114616	-335.88071	20.1245	-9.70051	9.70051	-1.08772	386.99194	150.70615	236.2858	386.99194	0	71.73613	112.47204	85.579651	40.735916	0.38942966	0.61057031	1	0	0.18536852	0.29063147	210.453	1.4449953	0.073096372	2.3418396	1.2376533	0.63314772	182.67188
0	O=C1CCC2(C)C(C1)CC(C)C1C3CCC(OC(=O)C)C3(C)CCC12	142	12	0.5	1	6	3.1991363	9.0093346	1330	51	0	59	71.239822	1.2074546	34	6	0.096774191	0	62	2	6	0.096774191	60	0	16.345701	15.120955	10.443829	9.5957537	1	346.51099	25	0	22	0	0	0	0	3	0	0	28	17.982763	15.275657	11.753692	9.7824945	0	0.43513325	5.8073549	146	1.6114885	1.4946395	-1.4946395	0.17349501	0.20843101	176.90804	9.1703148	8.458519	0	0	14.708499	0	52.207878	56.243034	0	0	0	27.133842	2.503756	0.87232429	0.39756706	0.08532884	0.1276757	0.60243297	0.042346861	302.98779	138.08852	29.637598	44.346096	209.24538	14.708499	1.494	-1.493	1.494	-1.493	0.17336011	0.20897521	0.87232429	0.39756706	0.08532884	0.1276757	0.60243297	0.042346861	302.98779	138.08852	29.637598	44.346096	209.24538	14.708499	0.17336011	0.20897521	18.367348	6.2696295	2.7493491	17.041409	5.7981157	2.5363939	3.9523222	63.796963	41.001038	9.8434143	2	0	0	0	20	27.133842	0	0	0	263.60297	25.670774	0	4.7758999	0	13.433075	65.19297	0	22.05398	0	0	0	150.94725	133.30406	9.6835003	58.724319	0	22.05398	6.4686494	0	150.94725	13.433075	133.30406	43.369999	0.68107229	347.33389	508.77271	4.6009998	6.1127205	-184.23189	-1627.1544	-165.60115	-10.23674	10.23674	0.93659002	105.2466	29.169603	-2.5045993	46.729443	0.10852828	-3.3733246	0.47443545	10.43117	0.034221027	18.333418	49.234043	5.5441499	-184.79503	-1598.4886	-102.84699	-10.54218	10.54218	0.72106999	1.1487637	5256.5059	3.8948441	5.9483008	-174.07518	-1607.0271	-163.92178	-10.46549	10.46549	0.86708999	567.34094	428.11075	139.23018	478.84656	88.494377	639.59747	207.87067	288.88055	431.72678	0.7545917	0.24540833	0.84401906	0.15598094	1.12736	0.36639461	377.08035	0.95506907	0.12419479	3.3296473	1.7646731	1.1734104	362.8125
0	O=C(C=Cc1ccccc1)c1cccc(c1)C(=O)C=Cc1ccccc1	142	16	0.5	1	8	3.7433794	9.073637	1985	35	18	44	53.117241	1.2072101	18	6	0.13043478	18	46	4	8	0.17391305	24	0	14.208801	13.392304	8.3723497	7.9641018	1	338.40601	26	0	24	0	0	0	0	2	0	0	28	18.192024	16.192024	12.720346	11.565646	0	0.41210872	5.8073549	128	1.3655353	1.5428517	-1.5428517	0.12061902	0.18620104	4.4170794	76.776947	0	16.917038	0	0	0	41.181789	183.82356	0	0	0	27.133842	0	0.92253011	0.71988297	0.07746987	0.07746987	0.28011703	0	323.11642	252.13919	27.133842	27.133842	98.111069	0	1.541	-1.544	1.541	-1.544	0.12070084	0.18588082	0.92253011	0.71988297	0.07746987	0.07746987	0.28011703	0	323.11642	252.13919	27.133842	27.133842	98.111069	0	0.12070084	0.18588082	20.727041	11.111111	6.8429751	13.339184	7.0119948	4.2581415	3.5974724	55.846275	21.593725	10.600858	2	0	0	0	22	27.133842	0	0	0	293.38705	16.917038	0	5.4787998	0	11.375222	0	0	60.466732	0	0	282.29095	35.286369	0	10.6055	47.724434	0	0	12.7423	0	282.29095	46.661591	0	34.139999	0.68234307	350.25024	495.94699	6.2610002	2.5614071	-171.65384	-1191.7013	49.685459	-9.3298998	9.3298998	-0.74923003	89.609261	9.030901	0.72362715	60.399582	0.11221085	-3.9721174	1.4120864	4.2105527	0.26948357	14.443929	59.675953	2.5919418	-171.88371	-1181.1202	46.218658	-9.2307901	9.2307901	-0.66790998	0.4594543	9196.9297	5.2131763	2.3966556	-160.67612	-1172.061	44.181171	-9.4369001	9.4369001	-0.81158	650.37146	339.15927	311.21216	607.62842	42.74305	522.64441	480.5116	27.947107	42.132854	0.52148551	0.47851449	0.93427902	0.065720983	0.80360913	0.73882639	385.23337	0.96644282	0.044952966	5.2794733	1.5925958	1.11936	350.15625
0	O=C(N(CC(=Nc1ccccc1)Nc1ccccc1)c1ccccc1)c1ccccc1	142	12	0.5	1	6	3.3904769	9.6730413	2638	44	24	54	73.585152	1.3626879	23	8	0.14035088	24	57	2	9	0.15789473	31	0	17.056787	15.254112	10.161067	8.2462873	0	405.50098	31	0	27	0	0	0	3	1	0	0	34	21.304909	18.313345	15.292827	12.007568	0	0.36875206	6.0874629	156	1.4483509	2.1942453	-2.1942453	0.1181602	0.1558702	15.607642	113.73037	11.190562	8.6190128	0	12.949531	0	98.03923	147.05885	0	0	5.6825762	13.566921	0.13689101	0.92419755	0.62000912	0.045445908	0.075802423	0.37999091	0.030356517	394.24567	264.48447	19.386389	32.335918	162.09712	12.949531	2.197	-2.1949999	2.197	-2.1949999	0.11788803	0.15580866	0.92419755	0.62000912	0.045445908	0.075802423	0.37999091	0.030356517	394.24567	264.48447	19.386389	32.335918	162.09712	12.949531	0.11788803	0.15580866	24.134949	13.032024	7.5	16.298111	8.6750927	4.9402242	4.5608912	66.958237	30.061762	12.608511	2	0	0	1	22	19.249496	0	0	5.6825762	338.67795	44.238747	0	6.1757002	3.1243138	25.597454	0	18.439579	27.047791	16.78553	0	352.86368	0	8.2702427	12.81622	23.862217	16.78553	3.1243138	3.185575	26.280993	352.86368	26.026281	0	44.700001	0.68508381	426.58157	591.89984	5.875	5.2807474	-204.31053	-1772.4484	121.53125	-8.6735802	8.6735802	0.00159	123.24609	12.023705	-1.2531024	74.006851	0.1006923	-2.8490922	1.5647286	8.5814219	0.49062532	26.968685	75.259956	4.8691216	-204.56671	-1745.917	111.22506	-8.8526897	8.8526897	-0.16114999	0.75964731	6380.6528	3.9667661	5.5355091	-187.81444	-1737.9261	98.94429	-8.5920296	8.5920296	-0.21868999	696.42273	376.66937	319.75339	671.01416	25.408564	827.5426	701.85864	56.915985	125.68393	0.5408631	0.4591369	0.96351558	0.036484398	1.1882763	1.0078055	447.26849	0.95831257	0.75822955	2.6595588	2.5466251	2.3158474	423.14062
0	S1c2[nH0][nH0]c([nH0]2N=C1C=Cc1ccccc1)COc1ccccc1	142	15	0.46666667	0.875	8	3.6442397	8.8299675	1575	31	17	38	63.059628	1.6594639	14	5	0.12195122	17	41	2	6	0.14634146	22	0	13.557158	10.13531	8.3211823	5.0856042	0	334.40298	24	0	18	0	0	0	4	1	0	1	27	16.192024	12.07914	11.882143	7.357738	0	0.44886449	5.7548876	126	1.1857725	1.5978141	-1.5978141	0.13664439	0.21086939	0	68.173927	23.626905	11.190562	13.166624	0	0	58.733868	110.29414	18.842079	9.4210396	0	0	2.503756	0.9504028	0.63235652	0.00792446	0.049597204	0.36764348	0.041672744	300.2825	199.79488	2.503756	15.670381	116.15802	13.166624	1.597	-1.599	1.597	-1.599	0.13650595	0.21075672	0.9504028	0.63235652	0.00792446	0.049597204	0.36764348	0.041672744	300.2825	199.79488	2.503756	15.670381	116.15802	13.166624	0.13650595	0.21075672	17.415638	8.5895061	4.6011772	12.322915	5.9784184	3.1646206	3.0696476	49.117104	22.800898	9.6274052	3	0	0	0	15	28.263119	0	0	0	233.72957	43.995075	0	3.8762	10.999887	36.224491	0	0	5.513495	17.356087	0	194.07503	17.643185	58.389229	9.5167999	0	62.76548	0.69307917	10.756924	0	215.00128	18.765091	32.21954	52.299999	0.76979756	315.95291	434.40381	4.52	5.8759627	-166.27097	-1100.1957	172.20969	-9.1103802	9.1103802	-1.35516	67.945663	22.130638	1.7680949	39.674465	0.015860092	-1.9248987	0.15728484	4.1921329	0.17119348	1.7752777	37.906372	5.6969228	-168.0484	-1097.6567	106.68543	-8.9488001	8.9488001	-1.30803	0.51250255	7495.6548	4.7344518	6.1903005	-150.56041	-1071.8102	149.46909	-9.2307196	9.2307196	-1.71904	607.03656	297.23523	309.80133	588.05255	18.983997	474.68466	495.37234	12.566118	20.687695	0.48964962	0.51035041	0.96872675	0.031273235	0.78197044	0.81605023	348.1312	1.0554713	0.036436755	4.8733788	1.8952172	0.9302507	316.82812
0	BrCCCOc1ccc2cc3ccc(OCCCBr)cc3[nH0]c2c1	142	16	0.5	1	8	3.6256127	8.8350039	1529	35	14	43	67.908142	1.579259	19	8	0.17777778	16	45	0	8	0.17777778	29	0	16.475725	11.284093	10.26369	6.0534182	1	453.17398	24	2	19	0	0	0	1	2	0	0	26	16.777811	12.656489	11.796356	7.7491498	0	0.43739632	5.7004399	120	1.4578167	1.374735	-1.374735	0.056899164	0.25066614	56.030128	107.13797	0	0	0	0	0	78.677147	111.75951	0	0	5.6825762	0	5.0075121	0.97065538	0.55209881	0.029344605	0.029344605	0.44790122	0	353.60477	201.12674	10.690088	10.690088	163.16811	0	1.373	-1.376	1.373	-1.376	0.056809906	0.25072673	0.97065538	0.55209881	0.029344605	0.029344605	0.44790122	0	353.60477	201.12674	10.690088	10.690088	163.16811	0	0.056809906	0.25072673	18.781065	9.6297579	5.25	18.062872	9.2452335	5.0339937	6.9581447	54.913067	28.502934	10.492559	1	0	0	0	17	5.6825762	0	0	0	309.7645	35.323654	0	5.7156	21.999775	16.78553	0	79.328384	0	0	0	132.93649	37.736813	102.39504	10.7061	0	38.785305	0	10.486856	9.4342031	161.23911	79.328384	91.908188	31.35	0.92540812	364.29483	489.70178	5.9689999	1.1768798	-184.20944	-1194.9574	-13.94894	-8.62784	8.62784	-1.12463	67.014809	16.162767	-1.9620677	51.196667	0.000166874	-1.7194288	1.0657276	4.4017739	0.090295114	-5.8122935	53.158737	1.6352535	-184.06485	-1187.2522	-26.325701	-8.5859203	8.5859203	-1.15944	0.018925844	18656.148	6.4162092	1.277669	-173.44579	-1178.0139	-11.91145	-8.64676	8.64676	-1.30347	691.16174	357.3385	333.82324	671.98157	19.180159	490.62576	459.34079	23.515249	31.284969	0.5170114	0.4829886	0.97224939	0.027750609	0.70985663	0.66459233	393.86035	1.2179028	0.009938744	4.7171879	2.3448887	0.47027177	372.09375
0	[I-].O=C(OC)CCC([N+]1(C)CC=CC1)CCC(=O)OC	142	10	1	0	0	3.0848317	8.2149324	751	24	0	44	68.872925	1.5652937	24	12	0.27906978	0	43	3	12	0.27906978	40	0	14.590361	9.9746914	6.6442943	3.6734333	1	397.25299	20	0	14	0	0	1	1	4	0	0	19	14.303119	10.388906	9.0141859	4.1329932	0	0.45294255	5.2479277	88	0.000000168	2.5421548	-2.5421548	0.10310512	0.39336708	118.92365	94.630829	26.384649	0	0	29.416998	0	24.509808	0	0	0	0	27.133842	63.095566	0.68849814	0.29872587	0.23491409	0.31150183	0.70127416	0.076587752	264.44894	114.73921	90.229408	119.64641	269.35614	29.416998	2.543	-2.543	2.543	-2.543	0.10302792	0.39323634	0.68849814	0.29872587	0.23491409	0.31150183	0.70127416	0.076587752	264.44894	114.73921	90.229408	119.64641	269.35614	29.416998	0.10302792	0.39323634	20	9.8495998	6.549346	20.623772	10.173754	6.7731295	10.491059	50.301033	34.624969	9.0297222	2	1	1	0	12	27.133842	58.088055	0	0	247.36584	34.424511	0	-1.7182	69.871078	15.490929	73.706177	36.879158	0	103.66492	0	35.286369	75.473625	0	7.1346402	139.59529	0	0	3.9819686	0	110.75999	52.370083	103.66492	52.599998	0.93510896	384.09534	424.82001	2.3840001	11.150843	-171.59154	-1165.9354	-94.384644	-7.3689098	7.3689098	-0.0184	53.190502	16.001995	2.199616	31.024956	0.048024379	-52.224533	0.16953659	8.1334305	9.7743473	-2.1874385	28.825338	14.795397	-171.86897	-1147.1775	-39.16885	-6.4663701	6.4663701	-0.69380999	5.9270225	7026.3491	4.2056322	18.61289	-158.47989	-1139.5237	-139.71594	-4.8102398	4.8102398	-1.36084	615.88049	405.51123	210.36929	421.01749	194.86302	1031.2151	534.96912	195.14194	496.24594	0.65842515	0.34157485	0.68360257	0.31639746	1.6743752	0.86862481	375.91791	1.2373676	0.16352463	2.9057245	2.273917	1.1750221	321.04688
0	O1CCOC11CCC2C3CCC4CCCCC4(C)C3CCC21C	142.5	10	0.5	1	5	3.0162382	8.7735891	1015	50	0	57	65.262329	1.1449531	34	2	0.032786883	0	61	0	2	0.032786883	61	0	15.111179	14.294683	10.370193	9.384594	0	318.50101	23	0	21	0	0	0	0	2	0	0	27	15.708896	14.294683	11.091701	9.384594	0	0.47555268	5.7548876	142	1.4697418	1.3967563	-1.3967563	0.12576537	0.2475608	136.66289	46.96413	0	1.1085443	0	0	0	60.909191	54.89798	0	0	0	0	5.0075121	0.98361146	0.39540038	0.016388506	0.016388506	0.6045996	0	300.54276	120.81469	5.0075121	5.0075121	184.73557	0	1.401	-1.395	1.401	-1.395	0.12562455	0.24802868	0.98361146	0.39540038	0.016388506	0.016388506	0.6045996	0	300.54276	120.81469	5.0075121	5.0075121	184.73557	0	0.12562455	0.24802868	15.270233	5.0113635	1.8483512	15.270233	5.0113635	1.8483512	3.3271606	61.234962	41.001038	9.1687136	2	0	0	0	21	5.0075121	0	0	0	270.96149	0	0	5.1623001	0	0	21.999775	41.852516	17.643185	0	0	0	188.68405	66.652031	9.0979004	21.999775	0	17.643185	0	0	188.68405	41.852516	66.652031	18.459999	0.66527456	305.55026	478.75119	6.1069999	0.96714061	-164.81323	-1468.8765	-144.90662	-9.9353304	9.9353304	2.4343801	77.922417	15.061448	-1.1987176	38.592606	0	-2.4020982	0.29907054	9.5515509	0.046548903	14.417739	39.791325	0.80128711	-165.33482	-1445.6293	-93.576691	-10.44243	10.44243	2.5964701	0.14797136	4147.584	3.6086287	0.83565724	-156.20445	-1447.1469	-128.3015	-10.34976	10.34976	2.50511	535.44849	457.35025	78.098274	524.54797	10.900545	640.74768	108.94709	379.25195	531.8006	0.85414422	0.1458558	0.97964221	0.020357784	1.196656	0.20346884	352.32047	0.93668151	0.13613798	3.389477	1.4988369	1.2506112	340.03125
0	O=C1OC=2c3ccc(OC)cc3CCC=2C(CC)C1(C)C	142.5	10	0.5	1	5	3.0275106	8.5038013	844	41	6	43	55.408352	1.2885664	22	6	0.13333334	6	45	2	6	0.13333334	37	0	13.155466	11.930721	7.6125908	6.387846	1	286.371	21	0	18	0	0	0	0	3	0	0	23	15.198306	12.784093	9.9847307	7.4755282	0	0.48250595	5.523562	116	1.8010774	1.3304391	-1.3304391	0.20548818	0.26149505	95.45237	42.509354	0	0	0	14.708499	0	67.285728	56.243034	0	0	0	16.070677	2.503756	0.88708979	0.48207602	0.063012578	0.11291022	0.51792401	0.049897645	261.49048	142.1032	18.574432	33.282932	152.67023	14.708499	1.331	-1.33	1.331	-1.33	0.20510894	0.26165414	0.88708979	0.48207602	0.063012578	0.11291022	0.51792401	0.049897645	261.49048	142.1032	18.574432	33.282932	152.67023	14.708499	0.20510894	0.26165414	15.879017	5.8938775	2.592	12.940502	4.7506928	2.0716751	2.9274452	48.755447	28.840553	8.2257795	1	0	0	0	15	13.566921	0	0	0	227.56891	36.633049	0	3.9616699	10.999887	7.7454643	34.862103	0	10.781946	57.437847	0	58.172981	37.736813	105.22147	8.1889	34.862103	10.999887	4.4107962	14.800153	5.2434282	109.53477	7.7454643	135.36191	35.529999	0.69705844	294.77344	410.82782	3.9400001	2.8858237	-154.76237	-1125.2637	-100.77391	-8.50418	8.50418	-0.24207	67.854332	17.620058	-0.16136248	47.268101	0.12926351	-2.85251	0.83210582	6.0849156	0.045360386	-4.0801115	47.429462	2.4683278	-155.21777	-1113.4904	-92.740189	-8.6390305	8.6390305	-0.52269	0.50951529	3611.4275	3.5511985	2.7701318	-145.41312	-1107.9327	-108.30717	-8.6216898	8.6216898	-0.33001	528.32458	370.17432	158.15027	475.44315	52.881447	492.70203	210.33984	212.02405	282.36215	0.70065701	0.29934299	0.89990729	0.10009272	0.93257445	0.39812618	318.63229	0.98235214	0.10943727	3.5376673	1.5691549	1.1703064	291.51562
0	Ic1cc(I)c(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1	142.5	8	0.5	1	4	2.892611	8.67733	954	33	16	36	56.572575	1.5714605	14	6	0.15789473	16	38	0	6	0.15789473	22	0	16.376087	10.041451	8.9176598	5.342093	0	520.104	22	0	17	0	0	2	0	3	0	0	24	15.853006	11.438793	10.452397	7.0873537	0	0.46637034	5.5849624	118	1.8114964	1.5386676	-1.5386676	0.14126977	0.30142567	33.881042	38.316223	33.834076	0	10.324173	0	0	205.00481	0	0	0	0	0	12.775052	0.93086869	0.65177131	0.038233165	0.069131337	0.34822866	0.030898172	311.03616	217.77986	12.775052	23.099226	116.35551	10.324173	1.538	-1.538	1.538	-1.538	0.14109233	0.30169052	0.93086869	0.65177131	0.038233165	0.069131337	0.34822866	0.030898172	311.03616	217.77986	12.775052	23.099226	116.35551	10.324173	0.14109233	0.30169052	16.84375	6.8571429	3.5916824	16.743582	6.8143606	3.5685143	5.1862183	52.361103	26.316898	10.485209	1	0	0	1	14	0	0	0	0	258.14517	47.30011	13.566921	6.1270399	25.385227	0	0	0	24.980858	19.014692	4.4107962	109.17839	0	185.45947	10.29758	19.014692	25.385227	0	34.635082	3.3192859	105.85911	0	180.21605	46.509998	1.1789252	334.13538	441.16797	5.5250001	3.2253046	-174.42242	-1138.3728	16.767389	-9.1195803	9.1195803	-0.19971	30.067875	3.9027278	-4.8570786	20.177744	0.041907705	-4.0355172	0.66880423	3.2701097	0.55890483	2.0065804	25.034822	3.2969108	-174.26532	-1130.9663	-25.25514	-9.2037096	9.2037096	-0.45767999	1.2028927	7685.1084	3.8439693	2.1355414	-159.83127	-1118.5277	9.0821104	-8.6715498	8.6715498	-0.58884001	609.4823	258.36786	351.11447	580.55603	28.926273	397.36975	540.01404	92.74662	142.6443	0.4239136	0.5760864	0.95253962	0.0474604	0.65197915	0.8860209	363.14148	1.5487928	0.20081674	2.8292108	2.3028421	1.2678424	335.8125
0	O=[N+]([O-])c1ccc(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1	142.5	9	0.44444445	0.80000001	5	3.0078838	8.801857	1098	34	16	38	59.721378	1.5716152	15	7	0.175	16	40	1	7	0.175	23	0	12.646222	10.118802	7.054285	5.4254265	0	313.30899	23	0	17	0	0	0	1	5	0	0	25	16.560114	11.568549	10.952397	7.2540202	0	0.45137304	5.643856	122	1.7878941	1.9219176	-1.9219176	0.14130422	0.24131829	52.310665	46.609642	33.834076	0	10.324173	6.6995511	0	98.769875	0	0	0	0	33.931049	12.775052	0.78415263	0.49271452	0.15818952	0.21584739	0.50728548	0.057657879	231.52426	145.47598	46.7061	63.729824	149.77811	17.023724	1.9220001	-1.921	1.9220001	-1.921	0.14151925	0.24154086	0.78415263	0.49271452	0.15818952	0.21584739	0.50728548	0.057657879	231.52426	145.47598	46.7061	63.729824	149.77811	17.023724	0.14151925	0.24154086	17.811199	7.4861112	3.9837031	12.4722	5.1495948	2.7034292	2.7924685	45.031895	21.486105	8.3879423	1	0	0	1	12	0	0	0	0	177.92148	87.93071	13.566921	4.2834401	25.385227	7.0856161	0	50.935009	24.980858	19.014692	4.4107962	123.50229	0	74.652206	8.2596197	26.100309	25.385227	50.935009	34.635082	2.7567475	123.50229	0	66.652031	92.330002	0.78339201	295.25409	399.93896	3.0450001	5.85006	-181.51933	-1220.4061	-12.58059	-8.9794598	8.9794598	-0.99533999	32.429134	6.6476359	-7.6362472	20.30448	0.001702299	-11.891762	1.0820588	3.5825109	0.90165251	0.81074876	27.940725	6.4898133	-182.04982	-1213.6373	-32.013371	-9.1038303	9.1038303	-1.1848	1.8263711	3982.0168	3.5650458	5.713182	-167.86258	-1197.4219	-46.110081	-9.1198101	9.1198101	-1.02013	557.71161	338.39041	219.3212	433.13342	124.57821	650.38641	421.31604	119.06921	229.07036	0.60674798	0.39325199	0.77662611	0.22337388	1.1661696	0.75543708	326.37656	1.0937531	0.34548497	2.6367323	2.5009589	1.5498178	286.45312
0	Clc1ccc(OCC(=O)N2c3ccccc3SC2=O)cc1	142.5	12	0.5	1	6	3.3168612	8.4648886	992	31	12	31	57.00256	1.8387922	10	4	0.12121212	12	33	2	4	0.12121212	19	0	12.356505	8.3259087	7.3658304	4.0022707	0	319.76801	21	0	15	1	0	0	1	3	0	1	23	14.819627	9.828063	10.147867	5.6910715	0	0.48250595	5.523562	110	1.4940107	1.5574877	-1.5574877	0.19143321	0.21525133	8.7043476	57.811932	14.951293	0	0	27.875124	0	93.290039	54.091755	0	0	0	27.133842	2.503756	0.79916084	0.61816633	0.10349693	0.20083916	0.3818337	0.09734223	228.84937	177.01939	29.637598	57.512722	109.3427	27.875124	1.5549999	-1.559	1.5549999	-1.559	0.19163987	0.21488133	0.79916084	0.61816633	0.10349693	0.20083916	0.3818337	0.09734223	228.84937	177.01939	29.637598	57.512722	109.3427	27.875124	0.19163987	0.21488133	15.879017	7.0507812	3.6734693	12.567585	5.5104041	2.8431776	3.2977369	41.653931	19.444071	8.3497314	2	0	0	0	13	27.133842	0	0	0	206.57335	45.536949	0	3.776	14.124202	8.8827257	23.862217	20.926258	0	1.5507339	0	144.64609	0	103.23058	8.2468996	47.724434	10.999887	4.6750479	5.2434282	6.2573543	141.14548	29.808985	71.368187	46.610001	0.85844672	286.36209	372.49603	4.0149999	3.7322583	-164.47003	-985.3974	-32.44207	-9.1282196	9.1282196	-0.66211998	59.746647	15.524568	-2.2301393	39.515713	0.00286411	-2.1425006	0.090457112	4.7985768	0.31668788	-0.18553044	41.74585	3.7549324	-165.41307	-978.27307	-48.85162	-9.2543602	9.2543602	-0.55645001	0.60248733	6220.4194	4.4105458	2.5522583	-150.72145	-960.57318	-39.735809	-9.0900898	9.0900898	-1.04647	529.34418	224.56596	304.77823	452.78412	76.560066	349.20007	475.14926	80.212265	125.94919	0.4242343	0.57576573	0.85536808	0.14463192	0.65968436	0.89761871	300.36292	1.1466998	0.003399819	4.1609459	1.4648174	0.24261628	278.85938
0	Oc1ccc(C)cc1C(O)CC	142.5	6	0.5	1	3	2.407438	6.87676	192	16	6	26	33.689182	1.2957377	14	6	0.23076923	6	26	0	6	0.23076923	20	0	7.4109349	6.5165076	4.1238699	3.6420641	0	166.22	12	0	10	0	0	0	0	2	0	0	12	9.1378279	7.1378284	5.6470656	4.4923654	0	0.65002245	4.5849624	56	2.511256	1.0627719	-1.0627719	0.20448984	0.36424291	36.331627	30.424992	0	0	20.648346	0	0	41.912434	43.257484	0	0	0	0	15.535081	0.80764747	0.53535175	0.082585104	0.19235252	0.46464825	0.10976742	151.92654	100.705	15.535081	36.183426	87.404968	20.648346	1.061	-1.062	1.061	-1.062	0.20452404	0.36440679	0.80764747	0.53535175	0.082585104	0.19235252	0.46464825	0.10976742	151.92654	100.705	15.535081	36.183426	87.404968	20.648346	0.20452404	0.36440679	10.083333	4.296875	2.4930749	8.1382713	3.3936946	1.9356483	2.3015673	28.539103	15.304898	4.8681483	2	0	0	2	9	0	0	0	0	134.92648	8.458519	27.133842	2.2395201	50.770454	0	0	0	6.37115	0	0	52.929554	25.337055	71.895454	4.82056	0	50.770454	0	18.083227	0	71.797958	0	66.652031	40.459999	0.68226099	188.10997	243.63109	2.4849999	1.2666436	-91.698296	-490.19153	-87.900101	-8.8189402	8.8189402	0.38857001	27.70697	2.4261317	1.4350826	23.657261	0.019499252	-1.9261885	0.20033687	2.5343022	0.22806147	-1.1305603	22.222179	0.98406911	-92.021866	-486.17239	-86.462273	-8.7708197	8.7708197	0.18734001	0.42216969	1118.1622	2.5936463	1.2040457	-86.232567	-481.05762	-84.528557	-8.8559799	8.8559799	0.30645001	381.96527	254.74088	127.22441	308.52524	73.440033	270.28006	135.11232	127.51646	135.16774	0.66692156	0.33307847	0.80773115	0.19226886	0.70760375	0.35372934	208.17723	0.93587399	0.082451813	2.6716652	1.4892887	0.76715332	177.60938
0	O=C(Nc1ccc(OCCCCCCCC)cc1)c1ccc(cc1)CC	142.5	20	0.5	1	10	4.0087738	9.0305052	2271	33	12	57	72.852722	1.2781179	31	14	0.24137931	12	58	1	14	0.24137931	45	0	16.092154	14.775657	9.8574247	8.6605015	0	353.50598	26	0	23	0	0	0	1	2	0	0	27	18.614674	16.20046	12.723877	10.421782	0	0.40176207	5.7548876	120	1.5043784	1.779163	-1.779163	0.14406791	0.19373798	94.215813	66.063675	0	8.6190128	0	12.949531	0	93.140587	105.51173	0	0	0	13.566921	2.6406472	0.92650235	0.54160726	0.040855166	0.073497646	0.45839274	0.032642484	367.55081	214.85989	16.207567	29.157099	181.84802	12.949531	1.78	-1.78	1.78	-1.78	0.14382023	0.19382022	0.92650235	0.54160726	0.040855166	0.073497646	0.45839274	0.032642484	367.55081	214.85989	16.207567	29.157099	181.84802	12.949531	0.14382023	0.19382022	22.29081	13.223141	8.7100592	17.731131	10.415754	6.8128843	7.1031961	63.854584	37.423416	10.957866	1	0	0	1	20	13.566921	0	0	5.6825762	322.41986	30.611359	0	6.2405701	10.999887	23.269535	0	20.926258	30.233366	18.868406	0	141.14548	113.21043	74.652206	10.90862	23.862217	10.999887	0	11.614578	20.767498	273.2243	26.185041	66.652031	38.330002	0.65380275	396.70792	540.69214	6.7529998	2.5252645	-183.02029	-1320.4728	-77.390839	-8.3191996	8.3191996	-0.2599	55.178268	11.848465	-2.2032111	48.664925	0.045037739	0.011313512	1.0711944	4.2074003	0.20286532	-10.658754	50.868137	2.4851146	-183.52798	-1308.1084	-64.736778	-8.3491402	8.3491402	-0.35730001	0.27159634	15328.492	6.5849328	2.4774408	-171.44191	-1301.1807	-72.645927	-8.3517199	8.3517199	-0.36423001	748.12842	525.63489	222.49352	711.95807	36.170387	935.63013	396.03848	303.14139	539.59167	0.70259982	0.29740018	0.95165217	0.048347827	1.2506278	0.52937227	439.91446	0.91179556	0.009649301	7.2741289	1.2066756	0.71454394	387.70312
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-].[N+]12(CC=CC1)CC=C(C)C2	142.5	6	0.5	1	3	2.5162621	8.3281698	573	39	6	43	78.726028	1.8308378	16	5	0.11363637	6	44	5	5	0.11363637	33	0	14.231634	9.1378279	7.7365646	4.277657	0	380.31299	27	0	15	0	0	0	4	8	0	0	28	20.353006	10.120955	12.576693	5.5436769	0	0.39086518	5.8073549	138	0.0000000102	3.167985	-3.167985	0.098996602	0.25871798	21.254677	75.523636	52.769299	0	18.782692	6.6995511	13.399102	57.720928	0	0	0	0	101.79314	21.334461	0.56128126	0.48973614	0.33342841	0.43871874	0.51026386	0.10529032	207.26854	180.84854	123.12761	162.00896	188.42896	38.881344	3.1670001	-3.165	3.1670001	-3.165	0.099147461	0.25908372	0.56128126	0.48973614	0.33342841	0.43871874	0.51026386	0.10529032	207.26854	180.84854	123.12761	162.00896	188.42896	38.881344	0.099147461	0.25908372	23.280613	9.6668653	5.5384617	17.651941	7.2460294	4.1161723	4.7372775	47.884689	24.857311	8.7635489	1	1	1	1	13	13.566921	13.566921	0	0	188.13309	138.80884	13.566921	2.5934999	25.385227	21.256849	42.683342	226.56334	0	3.185575	0	70.572739	0	46.839687	9.0827904	63.940193	25.385227	152.80502	8.4290028	8.2702427	70.572739	73.758316	33.326015	180.75	0.88281852	369.2775	430.7941	1.781	19.391703	-239.35405	-1710.4749	21.32695	-8.7331104	8.7331104	-0.96293002	90.834572	30.076052	-1.6502625	45.549961	0.18341154	-31.938242	-0.53616691	7.5711884	2.4214547	7.9901276	47.200226	22.827414	-240.07996	-1680.4359	55.355759	-8.3871803	8.3871803	-1.4739	4.0579987	6209.7666	4.0407972	21.125242	-217.3593	-1659.621	-47.399632	-8.7337599	8.7337599	-1.5398999	578.95544	292.98059	285.97485	323.77368	255.18178	927.86957	905.11041	7.0057373	22.759119	0.50605035	0.49394968	0.55923766	0.44076237	1.6026614	1.5633507	375.45416	1.1908622	0.05936607	3.5683074	2.0694487	0.86942357	319.35938
0	O=C(C=Cc1oc(cc1)c1ccc(C)cc1)c1oc(C)cc1	142.5	14	0.5	1	7	3.546293	8.5749207	1235	28	16	38	49.955734	1.3146247	16	6	0.15000001	16	40	2	7	0.175	22	0	12.498247	11.273502	7.0740385	6.0534182	1	292.33398	22	0	19	0	0	0	0	3	0	0	24	15.526733	13.112519	10.614194	8.4038506	0	0.46637034	5.5849624	114	1.3651969	1.5977304	-1.5977304	0.13828997	0.28586304	27.800856	42.653858	25.375559	8.458519	8.458519	0	0	111.02478	51.228157	0	0	0	13.566921	5.0075121	0.90791798	0.61595017	0.063269876	0.092082031	0.38404986	0.028812155	266.54172	180.82736	18.574432	27.032953	112.74731	8.458519	1.6	-1.597	1.6	-1.597	0.138125	0.28616154	0.90791798	0.61595017	0.063269876	0.092082031	0.38404986	0.028812155	266.54172	180.82736	18.574432	27.032953	112.74731	8.458519	0.138125	0.28616154	16.84375	7.7134986	4.5211182	11.185024	5.0122852	2.8918393	2.5482969	46.514687	22.281313	8.6698771	1	0	0	0	14	13.566921	0	0	0	221.31892	47.30011	0	5.0525398	0	5.6876111	0	0	43.394253	19.014692	0	167.42305	17.643185	66.652031	8.5690498	42.876907	0	0	19.532038	8.6343956	158.78867	23.330795	66.652031	43.349998	0.71015149	293.57468	411.65018	3.809	4.1526275	-156.55983	-1001.8601	10.8753	-8.4523201	8.4523201	-0.93435001	37.163673	7.8042431	-2.1403892	24.701929	0.043021932	-3.7603848	-0.052312996	2.7630775	0.18157317	1.9037166	26.842318	2.9700286	-156.95244	-996.9798	-25.51593	-8.46733	8.46733	-0.71089	0.094982065	5711.2812	4.4200492	3.8889024	-146.39011	-984.99994	-13.42055	-8.5720997	8.5720997	-0.94883001	579.24951	321.81555	257.43396	530.25665	48.992847	514.90491	411.12204	64.381592	103.78284	0.55557328	0.44442672	0.91542011	0.084579863	0.88891727	0.70974946	334.89429	0.98850191	0.017934838	4.4085727	2.0561368	0.59040052	295.73438
0	S(C)C1=NNC(N)=C1C(=O)OCC	142.5	7	0.42857143	0.75	4	2.5518327	7.108933	244	17	0	24	45.578979	1.8991241	11	7	0.29166666	0	24	3	7	0.29166666	21	0	8.272912	4.7071066	4.9770365	1.4571068	0	201.25	13	0	7	0	0	0	3	2	0	1	13	9.8449354	5.0165076	6.2019072	1.7071068	0	0.6193822	4.7004399	60	2.5480413	1.4941471	-1.4941471	0.20041934	0.25673375	25.592316	23.482065	22.074715	25.857038	0	14.708499	0	39.471416	9.4210396	19.760618	0	0	17.442276	9.1548758	0.80042189	0.46022415	0.12851046	0.19957809	0.53977585	0.071067616	165.65921	95.250229	26.597151	41.305649	111.71464	14.708499	1.378	-1.3789999	1.378	-1.3789999	0.21698113	0.2262509	0.81914663	0.46022415	0.10978577	0.18085338	0.53977585	0.071067616	169.53456	95.250229	22.721796	37.430294	111.71464	14.708499	0.21698113	0.2262509	11.076923	5.0242214	2.4793389	9.7074814	4.350698	2.125289	3.2487938	27.458723	17.179277	5.0736642	2	0	0	2	5	22.987961	0	0	27.163528	104.82059	37.07843	0	-0.22849999	50.785416	10.073384	34.862103	20.926258	0	52.661663	0	0	0	65.545555	5.1933098	34.862103	16.663008	17.888229	4.3074813	32.897186	0	30.999643	97.236732	64.349998	0.84231818	206.96486	238.92397	3.0020001	2.3681135	-108.53949	-567.19348	-29.75906	-8.2120895	8.2120895	0.21462999	47.042351	33.211704	-0.82598841	8.262126	0.020327535	-3.3082442	-2.2092607	7.3645654	17.081934	0.39289126	9.0881138	1.766167	-110.39148	-565.0293	-53.105942	-9.3237	9.3237	-0.097750001	0.20979661	1397.8811	2.6355252	2.1984718	-97.936783	-547.2652	-37.264488	-8.7576103	8.7576103	-0.17172	401.01236	271.55359	129.45876	365.08322	35.929127	374.20084	178.52362	142.09483	195.67723	0.67717016	0.32282984	0.91040391	0.089596063	0.93314046	0.44518235	217.83739	1.1250874	0.08135657	2.4772708	1.9821671	0.70659381	178.875
0	O=C1OC(=NC1=Cc1oc(cc1)c1ccccc1)c1ccccc1	142.5	14	0.5	1	7	3.5465312	8.8425598	1486	33	17	37	53.450607	1.4446111	13	3	0.075000003	17	40	3	4	0.1	20	0	12.677512	11.005553	7.5272355	6.059401	0	315.328	24	0	20	0	0	0	1	3	0	0	27	16.35516	13.23384	11.792827	8.7659864	0	0.44886449	5.7548876	128	1.2519315	1.7846521	-1.7846521	0.17858554	0.25515419	16.671984	55.45002	23.61659	12.949531	0	0	14.708499	24.509808	122.54904	0	0	5.6825762	16.070677	2.503756	0.86778468	0.58129829	0.082307369	0.13221534	0.41870171	0.049907964	255.74696	171.31586	24.25701	38.965508	123.39662	14.708499	1.786	-1.785	1.786	-1.785	0.17861143	0.25490198	0.86778468	0.58129829	0.082307369	0.13221534	0.41870171	0.049907964	255.74696	171.31586	24.25701	38.965508	123.39662	14.708499	0.17861143	0.25490198	17.415638	8.1314831	4.2332363	11.336538	5.184361	2.6587782	2.448863	47.37431	20.321692	9.1707363	2	0	0	0	15	19.249496	0	0	0	209.92751	56.282131	0	4.2911	0	12.560065	34.862103	0	8.6343956	29.049623	0	220.35262	17.643185	0	9.1191998	44.36945	16.78553	0	11.391144	8.6343956	211.71822	30.203249	0	51.799999	0.74066997	294.71246	425.73349	4.5	1.6492647	-169.27345	-1093.0795	42.7607	-8.5165501	8.5165501	-1.4500099	59.077377	17.292997	-1.8600762	35.688869	0.035141878	-2.152401	-0.56674886	3.2756035	0.17101532	3.3515131	37.548946	1.6406075	-169.60451	-1089.5789	0.22632	-8.5139503	8.5139503	-1.32779	0.29787108	7151.668	4.762362	1.405749	-156.53468	-1071.5743	14.62747	-8.6401997	8.6401997	-1.45934	576.91034	325.62921	251.28111	514.44562	62.464752	581.57379	448.5368	74.348106	133.037	0.56443644	0.43556356	0.89172536	0.10827463	1.0080835	0.77748096	329.05685	1.0497811	0.014085086	5.1148353	1.4878749	0.60703176	300.375
0	O=C1OC(OC(=O)C1=Cc1oc(cc1)c1ccccc1)(C)C	142.5	12	0.5	1	6	3.3585639	8.5998983	1118	32	11	36	51.717823	1.4366062	14	4	0.10526316	11	38	3	5	0.13157895	24	0	12.160044	10.118802	6.7817106	5.1487174	0	298.29401	22	0	17	0	0	0	0	5	0	0	24	15.742276	11.620955	10.44429	6.9494896	0	0.46637034	5.5849624	118	1.517092	1.8670931	-1.8670931	0.16183878	0.24391314	27.800856	34.123089	19.125578	1.1085443	0	0	29.416998	74.260063	61.274521	0	0	0	32.141354	2.503756	0.77263165	0.60399938	0.12296193	0.22736832	0.39600062	0.10440639	217.69266	170.1797	34.645111	64.062111	111.57507	29.416998	1.8660001	-1.867	1.8660001	-1.867	0.16184351	0.24370648	0.77263165	0.60399938	0.12296193	0.22736832	0.39600062	0.10440639	217.69266	170.1797	34.645111	64.062111	111.57507	29.416998	0.16184351	0.24370648	16.84375	6.8571429	4.1103301	11.903386	4.7586231	2.8149571	2.5747149	43.265102	22.968899	7.9873867	2	0	0	0	13	27.133842	0	0	0	190.81049	53.845306	0	3.1661	0	15.490929	69.724205	0	5.4488211	12.692922	0	132.13669	17.643185	66.652031	7.8383999	79.231552	0	0	8.6343956	8.6343956	123.50229	33.134113	66.652031	65.739998	0.77191156	281.75476	386.43546	3.8629999	4.7049046	-172.11375	-1098.9982	-106.32876	-8.9406404	8.9406404	-1.5463099	52.450119	14.942205	-9.1137505	25.600481	0.058023732	-2.2928591	-0.18377775	2.4686317	0.34746242	9.5645542	34.71423	4.5803094	-172.60811	-1090.181	-124.21129	-8.8964195	8.8964195	-1.38886	0.84205425	4979.5854	4.0857739	4.1750069	-160.29851	-1079.285	-124.85211	-9.0065403	9.0065403	-1.55259	529.27032	289.12296	240.14735	427.76959	101.50071	539.50342	448.3551	48.975586	91.1483	0.54626709	0.45373291	0.80822521	0.19177482	1.0193344	0.84711933	307.08157	1.0569017	0.029873144	4.3725305	1.3603722	0.7557416	282.23438
0	O=C1Nc2cc(ccc2CC1)CCC(=O)OC	142.5	10	0.5	1	5	3.116399	7.8429852	564	23	6	32	48.536037	1.5167512	15	5	0.15151516	6	33	2	5	0.15151516	25	0	9.785223	8.0604782	5.6728683	4.1522474	1	233.267	17	0	13	0	0	0	1	3	0	0	18	12.250712	8.8364992	8.1858721	5.0993195	0	0.54234898	5.1699252	84	1.7654544	1.4359732	-1.4359732	0.18260692	0.22694117	83.222923	25.592316	0	8.6190128	12.949531	14.708499	0	34.074608	24.509808	0	0	0	27.133842	2.6406472	0.75398487	0.37848985	0.12754053	0.2460151	0.62151015	0.11847457	176.01868	88.35891	29.774488	57.432518	145.09229	27.65803	1.436	-1.437	1.436	-1.437	0.18245125	0.22686152	0.75398487	0.37848985	0.12754053	0.2460151	0.62151015	0.11847457	176.01868	88.35891	29.774488	57.432518	145.09229	27.65803	0.18245125	0.22686152	13.432098	6.25	3.7288942	10.304591	4.7084622	2.7686629	2.8540459	36.387894	20.890104	6.4923773	2	0	0	1	10	27.133842	0	0	5.6825762	150.73497	36.861336	0	1.6768399	0	31.014997	58.724319	0	6.37115	73.120682	0	52.929554	37.736813	2.7567475	6.3729701	58.724319	0	0	6.37115	20.767498	128.40317	13.004248	35.383869	55.400002	0.73986244	233.45119	315.28427	1.219	4.110177	-131.83723	-763.43689	-117.93104	-8.9270096	8.9270096	-0.085160002	32.229565	4.3681931	-4.7245202	24.826727	0.24008973	-3.3334751	0.15600049	2.0069113	0.50374234	0.63164526	29.551247	3.9115434	-132.21828	-758.72321	-112.64299	-8.9477196	8.9477196	-0.31926	0.68973374	3283.2949	3.7517016	4.0273476	-122.10136	-748.30292	-118.21271	-8.8263397	8.8263397	-0.18340001	468.10928	333.8056	134.30368	370.8027	97.306557	479.34482	192.99438	199.50191	286.35043	0.71309334	0.28690669	0.79212856	0.20787145	1.024002	0.41228491	261.38776	1.0201645	0.034637336	3.6983957	1.3316842	0.68831241	228.65625
0	Clc1ccc(C=C(C#N)c2scc([nH0]2)c2ccc(OC)cc2)c(Cl)c1	142.5	15	0.46666667	0.875	8	3.5881181	8.9692049	1655	37	17	37	65.0196	1.7572865	12	6	0.15384616	17	39	1	7	0.17948718	20	1	15.49136	10.696153	8.9119921	5.1754265	0	387.29001	25	0	19	2	0	0	2	1	0	1	27	17.81119	12.68987	12.100886	7.3989797	0	0.42433795	5.7548876	128	1.4834293	1.3703461	-1.3703461	0.13123743	0.25388619	42.712765	68.551239	20.299505	19.760618	0	0	0	65.691597	110.15957	0	17.742489	0	5.6825762	2.503756	0.97681612	0.57144618	0.023183905	0.023183905	0.42855385	0	344.91779	201.78	8.1863317	8.1863317	151.32413	0	1.369	-1.369	1.369	-1.369	0.13148284	0.25420016	0.97681612	0.56519151	0.023183905	0.023183905	0.43480849	0	344.91779	199.57146	8.1863317	8.1863317	153.53267	0	0.13148284	0.25420016	19.753086	9.2739229	5.0416665	16.109629	7.4951091	4.047019	4.8297372	51.703514	20.134483	10.549635	2	0	0	0	19	23.425066	0	0	0	294.80008	26.33744	0	6.2422838	10.999887	16.78553	0	47.661102	4.115149	35.383869	0	155.44742	17.643185	114.81841	10.4728	0	58.844772	0	25.960323	16.12911	139.3183	17.643185	144.95885	45.91	0.83367497	353.10413	464.55756	5.6589999	2.1793044	-185.21092	-1191.5695	90.188004	-8.63694	8.63694	-1.0202	67.436012	10.75768	-1.5184958	44.288696	0.00970393	-2.549823	0.54715288	4.5830207	0.13192514	7.2497573	45.807194	3.0662436	-185.1685	-1183.7982	74.330856	-8.70294	8.70294	-1.1496201	0.19772817	9052.3301	4.8346167	3.3640883	-167.82631	-1163.7303	96.186539	-8.8959398	8.8959398	-1.3508101	633.62469	314.28729	314.04727	620.42688	13.19784	430.25931	429.93073	0.24002929	0.32860011	0.49601489	0.49563608	0.97917092	0.020829111	0.67904443	0.67852581	373.72888	1.1504019	0.036687594	4.5922804	1.8461851	0.87960565	336.65625
0	Nc1ccc(cc1)c1ccc2[nH0][nH0]([nH0]c2c1)c1ccccc1	142.5	13	0.46153846	0.85714287	7	3.3894904	8.5914907	1116	33	21	36	49.75568	1.3821023	14	3	0.07692308	22	39	0	3	0.07692308	17	0	11.847195	9.9282036	7.0795803	5.7200847	0	286.33798	22	0	18	0	0	0	4	0	0	0	25	14.940947	11.949383	10.792827	8.2491493	0	0.47938794	5.643856	120	1.3190793	1.3296802	-1.3296802	0.093195915	0.22731379	6.6995511	57.884182	30.637129	0	0	0	0	77.946503	73.529427	19.941669	0	0	0	6.6511192	0.97566277	0.65157521	0.02433726	0.02433726	0.34842479	0	266.63846	178.06871	6.6511192	6.6511192	95.220863	0	1.329	-1.334	1.329	-1.334	0.093303233	0.2263868	0.97566277	0.65157521	0.02433726	0.02433726	0.34842479	0	266.63846	178.06871	6.6511192	6.6511192	95.220863	0	0.093303233	0.2263868	15.5232	6.8571429	3.4404707	10.093506	4.3578148	2.1503298	1.9993467	45.4151	16.624899	8.6733265	2	0	0	1	14	18.842079	0	0	17.742489	194.11902	27.897795	0	3.6696999	32.897186	34.980064	0	0	0	0	0	225.13438	0	2.7567475	8.8713398	0	34.980064	0	0	16.172918	244.6154	0	0	56.73	0.71463501	273.28958	400.67728	4.0009999	1.3185973	-143.99303	-952.01611	182.56258	-8.32547	8.32547	-0.86518002	81.710037	16.733341	-1.1281667	46.576145	0.00536093	-0.68589026	-1.3508619	7.0623493	0.13460965	12.683701	47.704311	1.559431	-144.17863	-949.88422	132.243	-8.5634403	8.5634403	-0.89441001	0.19850588	5606.1021	4.4247732	1.7631713	-129.82707	-928.14978	146.36389	-8.4311199	8.4311199	-1.14153	542.91455	304.23074	238.68384	531.59521	11.319375	404.32266	318.40424	65.546906	85.918419	0.56036574	0.43963423	0.97915071	0.020849274	0.74472612	0.58647209	310.96982	1.0055217	0.017679283	4.6842618	1.4631326	0.62283564	284.76562
0	O=C1OC(=O)c2ccccc2C1	142.8	6	0.5	1	3	2.2977209	6.8838658	179	17	6	18	26.264662	1.4591479	6	0	0	6	19	2	0	0	11	0	6.2412529	5.0165076	3.6009536	2.784457	1	162.144	12	0	9	0	0	0	0	3	0	0	13	8.552042	5.8449349	5.7708569	3.7996597	0	0.68129086	4.7004399	62	2.0465887	1.0164016	-1.0164016	0.29637697	0.25986943	8.5307722	27.971397	0	0	0	14.708499	14.708499	14.463444	36.764713	0	0	2.503756	27.133842	0	0.59767944	0.55091321	0.20191173	0.40232059	0.44908679	0.20040886	87.730324	80.865753	29.637598	59.054596	65.919167	29.416998	1.0190001	-1.016	1.0190001	-1.016	0.29538763	0.25984251	0.59767944	0.55091321	0.20191173	0.40232059	0.44908679	0.20040886	87.730324	80.865753	29.637598	59.054596	65.919167	29.416998	0.29538763	0.25984251	8.5917158	3.3950617	1.7013233	5.8155122	2.2061985	1.0703205	1.0691812	22.246758	10.391242	4.2682357	2	0	0	0	7	27.133842	0	0	0	83.459549	31.920755	0	0.92606997	0	15.490929	34.862103	0	30.233366	18.868406	0	70.572739	0	0	4.05685	58.724319	0	0	6.37115	0	89.441139	15.490929	0	43.369999	0.80556262	146.78493	201.28044	1.604	6.6047373	-95.22065	-443.01794	-88.300537	-10.39076	10.39076	-0.99470001	35.640678	13.002433	-1.1642747	20.998297	0.2093859	-3.073802	-0.090856686	1.1278881	0.051060077	0.39353037	22.162571	6.3725562	-95.470245	-441.47314	-93.522392	-10.2379	10.2379	-1.08833	0.8815825	884.47083	2.3355615	6.1951222	-88.453613	-433.5213	-98.251732	-10.42039	10.42039	-1.01292	323.784	165.78908	157.99492	204.60266	119.18134	168.93907	160.52284	7.7941604	8.416234	0.51203603	0.48796394	0.63191098	0.36808905	0.52176476	0.49577138	163.71745	1.1012646	0.03292485	2.0264366	1.5107616	0.36770108	147.23438
0	O=C1NC(C)=C(C(=O)OCCCC)C(N1)c1ccc2OCOc2c1	142.89999	12	0.5	1	6	3.2938461	8.8926783	1325	37	6	44	70.679924	1.6063619	20	8	0.17391305	6	46	3	8	0.17391305	37	0	13.67907	10.637828	7.9478121	5.022491	0	332.35599	24	0	17	0	0	0	2	5	0	0	26	17.104084	11.568549	11.596556	6.0841169	0	0.43739632	5.7004399	124	1.6688104	2.3826501	-2.3826501	0.13472362	0.13724069	49.353413	54.428883	16.917038	38.439301	0	14.708499	17.440542	54.167339	39.703896	0	0	13.566921	13.566921	7.7850504	0.79046363	0.40237132	0.10909501	0.20953636	0.59762865	0.10044134	253.00986	128.79013	34.918892	67.067932	191.28767	32.14904	2.3829999	-2.3840001	2.3829999	-2.3840001	0.13470416	0.13716443	0.79046363	0.40237132	0.10909501	0.20953636	0.59762865	0.10044134	253.00986	128.79013	34.918892	67.067932	191.28767	32.14904	0.13470416	0.13716443	18.781065	8.5895061	4.4114585	15.091333	6.8320618	3.4832001	4.2960382	49.465858	30.848141	8.7379255	2	0	0	2	12	27.133842	0	0	11.365152	199.34293	63.276901	0	2.4820001	58.021278	12.57542	34.862103	43.91037	3.185575	5.9423227	0	52.929554	41.718781	101.0011	8.5651398	58.724319	21.999775	36.0215	23.596722	0	90.666367	56.48579	66.652031	85.889999	0.77146214	320.07779	430.81308	2.4849999	2.4460959	-193.73253	-1380.3396	-152.12848	-9.0551596	9.0551596	-0.20774999	44.919205	11.655055	-5.9503613	29.232759	0.005966034	-4.8817477	0.42568806	3.5748839	0.61278319	0.024851277	35.183121	2.3565605	-194.36395	-1369.6058	-162.66721	-9.05832	9.05832	-0.36822999	0.58899695	4667.7339	3.7475832	2.3130107	-178.45599	-1355.9089	-163.45695	-9.1477804	9.1477804	-0.32822999	583.55988	405.97672	177.58319	472.02036	111.53954	967.4425	423.35834	228.39351	544.08417	0.69568986	0.30431014	0.80886358	0.1911364	1.6578289	0.72547537	352.30356	1.0777111	0.15105344	3.1570745	2.4658751	1.2270159	308.39062
0	O=C(C)c1c2NCCCc2c(c2CCCNc21)C(=O)C	143	7	0.2857143	0.40000001	5	2.6549728	8.4145765	682	37	6	40	58.43856	1.4609641	20	4	0.095238097	6	42	2	4	0.095238097	34	0	12.059137	10.24264	7.3224621	5.7071066	0	272.34799	20	0	16	0	0	0	2	2	0	0	22	14.275657	10.861443	9.6090612	6.6378636	0	0.49991596	5.4594316	108	1.9448265	1.3185824	-1.3185824	0.1237131	0.2217049	118.76924	2.2085397	17.238026	16.917038	0	0	0	76.71769	0	0	0	0	27.407623	0	0.89428443	0.4016279	0.10571557	0.10571557	0.5983721	0	231.85052	104.12531	27.407623	27.407623	155.13284	0	1.319	-1.316	1.319	-1.316	0.12357847	0.2218845	0.89428443	0.4016279	0.10571557	0.10571557	0.5983721	0	231.85052	104.12531	27.407623	27.407623	155.13284	0	0.12357847	0.2218845	14.917356	6.0117188	2.6030245	11.943899	4.7530017	2.0390477	2.8384688	45.299858	25.10014	7.7826438	2	0	0	2	12	27.133842	0	0	11.365152	171.48405	30.316141	0	2.80794	0	47.396725	0	36.879158	60.466732	37.736813	0	0	37.736813	72.165527	8.0072403	47.724434	0	0	12.7423	41.534996	75.473625	48.254379	66.652031	58.200001	0.71613711	259.25815	380.30145	1.594	1.2721293	-146.54041	-1053.7279	-59.88031	-8.1410303	8.1410303	0.00869	74.53804	14.033219	0.12519661	40.241531	0.37746829	-0.6624195	1.3112729	3.9876969	1.3754784	14.586854	40.116333	1.7749958	-146.93027	-1042.3589	-59.46106	-8.6256504	8.6256504	-0.30676001	0.31862119	2561.062	3.0665352	2.1715753	-135.16013	-1032.3347	-71.471741	-8.3799801	8.3799801	-0.17908999	492.07294	361.84058	130.23236	429.9761	62.096836	477.2677	171.38579	231.6082	305.88193	0.73533928	0.26466069	0.87380564	0.12619437	0.96991253	0.34829348	292.57849	1.0102749	0.10387819	2.6111443	2.2689867	0.84157544	269.57812
0	O=[N+]([O-])c1cccc(c1)c1ccc(cc1)C(=O)OC	143	11	0.45454547	0.83333331	6	3.2329569	8.1705217	760	28	12	30	47.850002	1.595	11	5	0.16129032	12	31	2	5	0.16129032	17	0	10.199009	8.1188021	5.547986	4.1427345	0	257.245	19	0	14	0	0	0	1	4	0	0	20	13.828063	9.5436058	9.1133919	5.932653	0	0.5023343	5.321928	94	1.8167212	1.4313345	-1.4313345	0.20509215	0.21990511	51.716003	50.947281	0	0	0	21.408051	0	28.926888	49.019615	0	0	0	47.497971	2.503756	0.71664989	0.50769162	0.19840415	0.28335014	0.49230835	0.084945984	180.60979	127.94823	50.001724	71.409775	124.07133	21.408051	1.433	-1.4299999	1.433	-1.4299999	0.20516399	0.22027972	0.71664989	0.50769162	0.19840415	0.28335014	0.49230835	0.084945984	180.60979	127.94823	50.001724	71.409775	124.07133	21.408051	0.20516399	0.22027972	15.39	7.1358023	3.9861591	10.48488	4.7473688	2.6028996	2.6197681	36.282722	16.155277	6.9886999	1	0	0	0	13	13.566921	0	0	0	172.78004	57.842854	0	3.0483999	0	14.83108	10.999887	50.935009	27.047791	35.383869	0	147.51663	0	2.7567475	6.9871898	41.94772	0	50.935009	3.185575	9.1278973	141.14548	7.7454643	35.383869	72.120003	0.78322226	252.01956	328.44443	3.779	3.8923426	-148.68475	-843.54865	-30.996	-9.9437504	9.9437504	-1.25351	60.497292	6.9682684	-1.948331	42.769192	0.004694574	-5.1179805	0.83073092	4.4217181	0.23231968	5.5026908	44.717522	4.0651608	-149.02026	-837.95239	-15.01403	-9.8351898	9.8351898	-1.3612601	1.0446537	4055.5164	3.9705403	3.8995664	-137.10092	-824.83386	-41.32375	-10.00217	10.00217	-1.29424	477.25223	276.63464	200.6176	349.3584	127.89384	396.41745	286.88315	76.017052	109.53429	0.57964033	0.42035967	0.73202044	0.26797956	0.83062458	0.60111433	267.84201	1.0604625	0.031287603	3.8189104	1.4388337	0.67550039	242.57812
0	O=C(C)c1cc(Cc2cc(c(O)c(C)c2OCC=C)C(=O)C)c(OCC=C)c(C)c1O	143	12	0.5	1	6	3.3696678	9.6706104	2548	54	12	59	80.863823	1.3705733	28	16	0.26666668	12	60	4	18	0.30000001	44	0	18.372355	15.844935	9.8358612	7.9948006	0	424.49298	31	0	25	0	0	0	0	6	0	0	32	23.292164	17.877951	14.632336	10.506437	0	0.35309514	6	154	2.2810538	2.4955289	-2.4955289	0.087096557	0.14377236	77.250877	114.9213	0	16.917038	20.648346	0	0	103.91759	24.509808	44.602535	0	0	27.133842	20.542593	0.84831679	0.48997524	0.10584322	0.15168321	0.51002473	0.045839991	382.11914	220.70638	47.676434	68.324783	229.73755	20.648346	2.493	-2.494	2.493	-2.494	0.087043725	0.14394547	0.84831679	0.48997524	0.10584322	0.15168321	0.51002473	0.045839991	382.11914	220.70638	47.676434	68.324783	229.73755	20.648346	0.087043725	0.14394547	27.246094	12.459259	6.5333333	20.642138	9.346036	4.8652549	6.2232957	67.482201	36.357796	11.924041	4	0	0	2	19	27.133842	0	0	0	312.86136	55.758629	27.133842	4.84021	72.770226	11.375222	0	41.852516	66.837883	18.868406	0	70.572739	0	218.47935	11.98866	47.724434	72.770226	0	40.087162	0	89.441139	53.227737	197.50565	93.059998	0.71905971	450.44394	590.3446	4.934	4.9263916	-238.80002	-2050.375	-155.99278	-9.1633997	9.1633997	-0.4224	102.18047	14.128903	-2.8643286	58.503529	0.28629228	-1.5802464	2.3317108	6.7238841	1.136207	20.206148	61.367859	4.5741172	-239.54021	-2010.3555	-157.35648	-9.0571899	9.0571899	-0.40621001	0.90246099	6958.957	4.0488977	3.9189007	-223.49884	-2022.4534	-164.83685	-9.2159405	9.2159405	-0.42161	667.43054	429.21619	238.21437	563.92377	103.50678	1070.036	594.10663	191.00182	475.92932	0.64308739	0.35691258	0.84491754	0.15508246	1.6032169	0.89014	468.50082	1.0011996	0.10739253	3.3006673	2.7682562	1.081655	423.98438
0	O=C(Oc1ccc(OC)cc1)Nc1ccc(cc1)CCCC	143	16	0.5	1	8	3.6737587	8.5635443	1312	28	12	43	61.27718	1.4250507	21	10	0.22727273	12	44	1	10	0.22727273	31	0	12.964868	11.240123	7.4281397	5.7033944	0	299.37	22	0	18	0	0	0	1	3	0	0	23	15.786246	12.664926	10.70704	7.3813415	0	0.4530769	5.523562	104	1.5925431	1.6977592	-1.6977592	0.21797548	0.20492326	70.085686	63.836285	0	8.6190128	0	0	19.199511	93.140587	51.958797	0	0	13.566921	2.503756	2.6406472	0.8835488	0.50317955	0.057475824	0.11645122	0.49682045	0.058975395	287.64038	163.81071	18.711325	37.910835	161.74049	19.199511	1.696	-1.699	1.696	-1.699	0.21816038	0.20482637	0.8835488	0.50317955	0.057475824	0.11645122	0.49682045	0.058975395	287.64038	163.81071	18.711325	37.910835	161.74049	19.199511	0.21816038	0.20482637	18.340265	9.9881096	6.5743942	13.94722	7.4889426	4.8789635	4.7477241	49.188652	28.407347	8.8193874	1	0	0	1	14	13.566921	0	0	5.6825762	241.16885	47.823612	0	4.6486702	21.999775	25.327387	0	0	3.185575	54.252274	0	141.14548	37.736813	70.431831	8.7694702	23.862217	21.999775	0	13.672431	20.767498	197.75069	7.3166366	68.709885	47.560001	0.69749463	325.55121	429.20761	4.75	1.912867	-163.11639	-1062.5045	-77.635269	-8.7517004	8.7517004	0.11367	59.011929	16.58506	-6.0520983	39.125359	0.058459714	-1.8854394	0.28002682	4.167726	1.3617536	-1.2047004	45.177456	1.9967688	-163.57178	-1056.8588	-77.687218	-8.7468004	8.7468004	-0.069760002	0.38718373	7550.311	5.0220184	1.9561728	-151.74876	-1044.2177	-83.291061	-8.7130499	8.7130499	0.096519999	611.21893	413.15314	198.0658	562.36554	48.853367	700.7077	336.51379	215.08734	364.19394	0.67594951	0.32405049	0.92007226	0.079927772	1.1464103	0.55056179	352.25858	0.97609043	0.026741425	5.424541	1.5609884	0.88706458	306.70312
0	FC(F)(F)C1=NN(CO)C(=O)C1=NNc1ccc(OC)cc1	143	12	0.5	1	6	3.3371353	8.6141539	1115	33	6	33	67.881935	2.0570283	11	7	0.20588236	6	34	3	8	0.23529412	25	0	11.255753	7.0165076	5.9316931	2.5713673	0	316.23898	22	0	12	0	3	0	4	3	0	0	23	16.328062	7.9222851	10.362721	3.588335	0	0.4530769	5.523562	112	1.8956721	2.3479841	-2.3479841	0.18660861	0.15898959	31.697208	46.846992	19.442305	22.018116	10.324173	12.949531	9.0455017	49.019615	0	0	58.44334	0	13.566921	10.271297	0.80200118	0.46293935	0.084048361	0.19799885	0.53706068	0.11395048	227.46758	131.30118	23.838217	56.157421	152.32382	32.319206	2.3469999	-2.3469999	2.3469999	-2.3469999	0.18662122	0.15892629	0.80200118	0.46293935	0.084048361	0.19799885	0.53706068	0.11395048	227.46758	131.30118	23.838217	56.157421	152.32382	32.319206	0.18662122	0.15892629	18.340265	7.7134986	4.5211182	13.954809	5.7867894	3.3571911	3.6706154	36.931725	21.148277	6.9852276	4	0	0	2	10	32.409	0	0	9.4210396	170.2133	44.01046	13.566921	1.1734	36.385113	39.421814	23.862217	20.497431	0	68.709885	0	70.572739	0	52.880516	7.1473498	23.862217	117.59326	7.7595162	5.2434282	20.644976	70.572739	31.269711	35.383869	86.519997	0.92249644	283.625	342.80783	1.54976	5.4066129	-213.76491	-1219.4614	-138.67479	-8.7566204	8.7566204	-1.2977	68.773758	31.141996	-0.18568352	29.028708	0.001478002	-1.2622421	-0.4026044	3.0142245	3.4092715	5.9899583	29.214392	5.4402266	-213.4395	-1215.766	-174.40421	-8.7448397	8.7448397	-1.39018	0.67657053	5055.8027	3.9984102	5.2375593	-192.5453	-1178.358	-162.09793	-8.8064699	8.8064699	-1.4915	509.36819	274.56137	234.80682	415.44867	93.919525	644.39551	551.09161	39.754528	93.303879	0.5390234	0.46097663	0.81561565	0.18438436	1.2650878	1.0819122	290.45935	1.2748359	0.010251608	4.0889916	1.6556563	0.41401133	248.0625
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(Cc1ccccc1)c1ccc2ccccc2c1	143	11	0.63636363	1.75	4	3.0472829	8.9590864	1156	52	22	52	88.142006	1.6950387	17	7	0.12962963	23	54	4	7	0.12962963	27	0	17.936604	13.29001	10.031872	7.8378749	0	475.41299	35	0	24	0	0	0	3	8	0	0	37	25.534805	15.802754	16.667612	11.048809	0	0.32906306	6.2094536	176	0.00000000928	2.9447389	-2.9447389	0.10652538	0.11865129	19.440624	96.309311	0	8.458519	18.782692	6.6995511	13.399102	18.880524	134.80394	0	0	0	115.36006	7.7675405	0.63171571	0.62925869	0.2798979	0.36828429	0.37074134	0.088386409	277.89291	276.81207	123.12761	162.00896	163.0898	38.881344	2.9430001	-2.9419999	2.9430001	-2.9419999	0.10669385	0.11862678	0.63171571	0.62925869	0.2798979	0.36828429	0.37074134	0.088386409	277.89291	276.81207	123.12761	162.00896	163.0898	38.881344	0.10669385	0.11862678	29.554419	14.235294	8.5	20.019096	9.5225935	5.6345849	5.4466777	63.291481	23.310518	12.329254	2	0	0	1	22	13.566921	0	0	0	258.04568	138.80884	13.566921	5.3819699	25.385227	26.94446	0	152.80502	30.233366	18.868406	0	252.15051	0	13.513671	12.64945	45.119064	25.385227	152.80502	11.614578	13.416171	265.87299	5.6876111	0	174.75999	0.82681024	439.90189	574.99652	6.303	3.3956954	-280.97177	-2254.3787	36.400921	-9.2509098	9.2509098	-2.4369099	88.969879	11.400607	-16.478216	59.607601	0.075732037	-13.296458	2.7385385	7.66008	4.7919245	7.4873214	76.085815	3.7258859	-281.60046	-2183.9663	64.805923	-9.00422	9.00422	-2.5857999	0.66458809	10696.719	4.7434001	3.542851	-257.20953	-2216.0151	-10.24793	-9.4205999	9.4205999	-2.4393799	677.04645	299.42099	377.62546	421.93442	255.11205	881.19598	1110.974	78.204437	229.77805	0.44224587	0.5577541	0.62319863	0.37680137	1.3015296	1.6409127	470.11621	1.1665682	0.10585131	4.4603124	1.5849054	1.4511538	407.53125
0	ClC=1CC[P+]([O-])(CC=1C)c1ccccc1	143	8	0.5	1	4	2.6982794	7.5206103	348	23	6	29	44.558929	1.5365149	14	2	0.06666667	6	30	1	2	0.06666667	23	0	10.391854	7.5080719	7.5506468	3.8677905	0	240.67	15	0	12	1	0	0	0	1	1	0	16	10.888906	8.3889055	7.1168089	5.0436769	0	0.59002918	5	78	2.0013723	1.0310062	-1.0310062	0.084092289	0.6714595	44.769817	52.339352	0	0	0	0	0	49.040882	66.346657	0	0	0	0	15.729136	0.93108082	0.57450408	0.068919174	0.068919174	0.42549592	0	212.4967	131.11668	15.729136	15.729136	97.109169	0	1.033	-1.031	1.033	-1.031	0.084220715	0.671193	0.93108082	0.57450408	0.068919174	0.068919174	0.42549592	0	212.4967	131.11668	15.729136	15.729136	97.109169	0	0.084220715	0.671193	11.484375	4.47259	2.3971462	11.388393	4.4324083	2.3743885	3.3652005	37.067101	24.162897	6.7873363	1	0	0	0	13	15.729136	0	0	0	198.95671	3.574858	0	2.5213001	22.790174	0	0	32.07848	0	6.6861815	0	88.215919	18.868406	83.483391	6.5900002	22.433765	0	0	6.6861815	0.35641021	107.08433	32.07848	83.483391	17.07	0.77962041	228.22585	308.70151	1.983	4.3873568	-110.66728	-663.06329	-53.235039	-9.6732197	9.6732197	-0.39383999	282.07303	191.82571	-6.7817693	52.868675	0.18940915	-10.470866	-21.388317	62.663414	0.33686376	-3.3502181	59.503319	3.6373937	-111.20513	-648.2558	-3.33097	-9.6146498	9.6146498	-0.74241	1.6347705	1719.5408	2.6729772	2.6896911	-102.73885	-637.10608	-29.203581	-9.2528601	9.2528601	-0.00407	416.40924	251.022	165.38724	393.77301	22.636215	259.30573	170.51425	85.634758	88.791481	0.60282522	0.39717478	0.94563949	0.054360501	0.62271845	0.40948719	244.26863	1.0525407	0.35709181	2.1857724	1.5991228	1.3061556	228.65625
0	s1c2CCCCc2c(C#N)c1N	143	6	0.5	1	3	2.2977209	6.8838658	179	17	5	22	34.358891	1.5617677	10	2	0.086956523	5	23	0	2	0.086956523	17	1	7.5777359	5.3284273	4.9441338	3.2071068	0	178.259	12	0	9	0	0	0	2	0	0	1	13	8.552042	5.8449349	5.8256984	3.7247448	0	0.68129086	4.7004399	62	2.0766509	0.81210101	-0.81210101	0.21423247	0.3820129	34.123089	2.2085397	37.537533	19.760618	0	0	0	45.689407	4.1846013	0	17.742489	0	0	6.6511192	0.9603858	0.4423393	0.039614189	0.039614189	0.5576607	0	161.24628	74.267616	6.6511192	6.6511192	93.629776	0	0.81099999	-0.81300002	0.81099999	-0.81300002	0.21454994	0.38130382	0.9603858	0.4423393	0.039614189	0.039614189	0.5576607	0	161.24628	74.267616	6.6511192	6.6511192	93.629776	0	0.21454994	0.38130382	8.5917158	3.3950617	1.4400001	7.1943216	2.7926631	1.1679646	1.6742765	27.607929	13.21207	5.1269984	1	0	0	1	9	17.742489	0	0	17.742489	111.89578	8.6756124	0	2.080724	32.897186	0	0	47.661102	7.7295513	37.736813	0	0	37.736813	32.20726	5.0088401	0	31.059357	0	24.331297	0.92957383	108.37081	0	31.277687	49.810001	0.76763558	167.8974	232.21826	1.682	3.7978189	-82.31337	-437.28241	37.450729	-8.5763502	8.5763502	-0.23778	18.460423	9.5634823	2.2570417	11.157939	0.001065394	-0.97909003	-0.75326151	1.771534	6.0801182	-3.2803354	8.900897	3.0956674	-83.919083	-437.15384	33.534828	-9.1288795	9.1288795	-0.65087998	0.59482813	1089.0354	2.4716973	3.2791541	-75.02597	-422.91864	53.169331	-8.8402796	8.8402796	-0.72599	365.94531	260.81094	105.13439	355.16241	10.782913	211.51767	85.474258	155.67654	126.04341	0.71270466	0.28729534	0.97053409	0.029465914	0.57800347	0.23357111	195.8407	1.0230989	0.07481201	2.3661261	1.4762422	0.64717764	174.23438
0	ClC(Cl)C(=O)c1ccc(cc1)C(=O)C(Cl)Cl	143	9	0.44444445	0.80000001	5	2.9959424	7.6729102	470	23	6	22	39.378441	1.789929	6	4	0.18181819	6	22	2	4	0.18181819	14	0	10.816172	5.4641018	5.9255805	2.8987174	0	299.96799	16	0	10	4	0	0	0	2	0	0	16	12.292529	6.2925286	7.430428	3.9663265	0	0.54356444	5	76	2.4102843	1.1641747	-1.1641747	0.16788372	0.24840257	4.4170794	25.592316	0	23.471764	0	0	0	0	167.3474	0	0	0	27.133842	0	0.89057279	0.78431749	0.10942724	0.10942724	0.21568254	0	220.82857	194.48125	27.133842	27.133842	53.481159	0	1.1619999	-1.166	1.1619999	-1.166	0.16781412	0.24785592	0.89057279	0.78431749	0.10942724	0.10942724	0.21568254	0	220.82857	194.48125	27.133842	27.133842	53.481159	0	0.16781412	0.24785592	14.0625	6.0743804	3.7692308	15.319627	6.6565294	4.1487117	6.3734717	31.924759	10.155242	6.6252494	2	0	0	0	12	27.133842	0	0	0	199.64075	16.917038	0	3.6594	0	11.375222	10.081718	0	54.095581	0	0	70.572739	0	156.59457	6.6090999	47.724434	0	0	16.452868	0	70.572739	11.375222	156.59457	34.139999	1.0245926	247.9624	292.76804	3.5647199	0.061481703	-151.69283	-717.14709	-63.308182	-10.63272	10.63272	-1.54548	44.660854	5.1904659	3.0384686	29.442322	0.003504837	-3.5021312	1.4880449	2.1693201	0.30737719	6.3671989	26.403852	0.33713055	-148.54424	-706.68964	-69.520531	-10.5049	10.5049	-1.3645999	0.019993855	4759.9365	3.9834845	0.082498483	-135.76186	-697.73828	-62.113079	-10.60122	10.60122	-1.48184	459.5365	99.833153	359.70334	408.61975	50.916763	116.00613	419.41409	259.87018	303.40799	0.2172475	0.78275251	0.88919973	0.11080026	0.25244159	0.91268945	260.03952	1.3191749	0.04029832	2.9648385	1.2994565	0.59517479	227.39062
0	[Cl+3]([O-])([O-])([O-])[O-].O=C(N)c1c[nH0+](C)ccc1	143	5	0.80000001	4	1	2.1501083	6.606092	133	11	6	24	48.24865	2.0103605	9	3	0.13043478	6	23	1	3	0.13043478	16	0	8.5091	4.309401	4.8020678	1.4940169	0	236.61099	15	0	7	1	0	0	2	5	0	0	14	12.060478	4.9831276	6.6983771	2.1498299	0	0.54200274	4.8073549	66	0.0000000156	1.8772113	-1.8772113	0.1359552	0.19480717	12.254904	21.326929	33.978001	50.729858	0	12.949531	0	12.254904	0	14.74075	0	64.77565	13.566921	6.6511192	0.59732026	0.46042842	0.34943959	0.40267977	0.53957158	0.053240173	145.28534	111.98935	84.99369	97.943222	131.23923	12.949531	1.876	-1.878	1.876	-1.878	0.1359275	0.19488817	0.59732026	0.46042842	0.34943959	0.40267977	0.53957158	0.053240173	145.28534	111.98935	84.99369	97.943222	131.23923	12.949531	0.1359275	0.19488817	15	6.5540166	10.285714	13.00804	5.6215358	8.7433195	4.875011	26.711138	17.628862	5.0683765	5	0	2	1	7	78.342575	0	14.74075	17.742489	123.06475	12.949531	0	-0.50599998	34.79628	5.2587838	100.00406	0	27.047791	0	0	69.71508	0	32.897186	3.91629	125.76537	0	0	3.185575	32.897186	69.71508	5.2587838	32.897186	115.25	0.95214063	243.22858	248.50426	2.03	11.969053	-147.07913	-745.43494	236.30556	-10.97111	10.97111	-2.52529	20.270922	3.705313	-14.161283	9.3961353	0.046182442	-32.243824	0.62807059	1.3927963	2.8253245	5.1024246	23.557419	14.69367	-146.58443	-721.17712	325.28821	-10.06057	10.06057	-2.9300399	3.6503148	1771.1149	2.7359357	12.157706	-133.21927	-745.07739	-58.471851	-9.9664297	9.9664297	-3.6408701	384.28693	214.60825	169.67868	219.88739	164.39952	402.60507	318.65656	44.929573	83.948517	0.55845839	0.44154164	0.57219589	0.42780411	1.0476679	0.82921517	227.12152	1.298277	0.21499991	1.9450748	1.9272122	0.90189391	182.25
0	O=C(NCc1ccc(OC)c(OCc2ccccc2)c1)c1ccccc1	143	15	0.46666667	0.875	8	3.6690776	9.0883961	1929	36	18	47	65.96463	1.4035027	21	9	0.18367347	18	49	1	9	0.18367347	30	0	14.644512	12.919767	8.4293575	6.5165076	0	347.414	26	0	22	0	0	0	1	3	0	0	28	18.192024	15.070704	12.758351	9.2491493	0	0.41210872	5.8073549	128	1.405884	2.0329602	-2.0329602	0.12410137	0.17118134	40.398521	100.25901	16.917038	8.6190128	0	12.949531	0	53.436695	110.29414	0	0	0	13.566921	5.1444035	0.91243875	0.5045619	0.051748026	0.087561242	0.4954381	0.035813216	329.92441	182.44215	18.711325	31.660854	179.14311	12.949531	2.0369999	-2.0309999	2.0369999	-2.0309999	0.12371134	0.17134416	0.91243875	0.5045619	0.051748026	0.087561242	0.4954381	0.035813216	329.92441	182.44215	18.711325	31.660854	179.14311	12.949531	0.12371134	0.17134416	20.727041	11.111111	6.542222	14.897054	7.8717136	4.5872798	4.5102053	56.228653	28.407347	10.395677	1	0	0	1	19	13.566921	0	0	5.6825762	290.15247	34.874081	0	4.737	40.010525	5.2587838	0	0	33.418941	35.383869	0	229.36139	0	49.852692	10.17902	23.862217	21.999775	18.01075	20.043581	0	268.72723	5.2587838	35.383869	47.560001	0.7013886	361.58527	495.32312	4.4797401	2.9689114	-185.26649	-1323.639	-28.96419	-9.1170101	9.1170101	-0.11513	86.548866	10.304984	2.5146804	60.679104	0.081426963	-4.8219404	1.0581585	4.8110428	0.46172202	9.61415	58.164425	2.5906751	-185.67432	-1311.1195	-32.782028	-8.9341497	8.9341497	-0.26543	0.35720947	8329.6582	4.8965468	2.8473237	-172.22815	-1302.2665	-30.526859	-9.2133703	9.2133703	-0.24241	665.6098	415.75555	249.85425	619.67371	45.936081	846.8941	507.45398	165.90131	339.44009	0.62462354	0.37537646	0.93098646	0.069013529	1.2723582	0.7623896	395.64789	0.98740989	0.093836226	4.6106553	2.0048239	1.4123682	351.84375
0	O1CCOC11Cc2ccccc2C2(OCCO2)Cc2ccccc21	143.5	8	0.375	0.60000002	5	2.8283615	8.9446001	1086	46	12	44	59.337868	1.3485879	20	0	0	12	48	0	0	0	36	0	13.494436	11.861443	8.5401115	6.5689139	0	324.37601	24	0	20	0	0	0	0	4	0	0	28	16.037323	13.208896	11.814827	8.4006138	0	0.46012789	5.8073549	140	1.5328368	1.9038054	-1.9038054	0.10553492	0.17970012	38.881248	128.05135	0	0	2.2170887	0	0	4.4170794	98.03923	0	0	0	0	10.015024	0.95656532	0.39937124	0.035562064	0.043434661	0.60062879	0.007872596	269.38892	112.47134	10.015024	12.232113	169.14969	2.2170887	1.904	-1.902	1.904	-1.902	0.10556722	0.17981073	0.95656532	0.39937124	0.035562064	0.043434661	0.60062879	0.007872596	269.38892	112.47134	10.015024	12.232113	169.14969	2.2170887	0.10556722	0.17981073	16.193878	6.3106575	2.6441207	13.156984	5.0779448	2.1128793	2.7837684	51.743858	29.528139	8.9956465	4	0	0	0	20	10.015024	0	0	0	257.37009	0	0	3.50754	0	0	43.99955	83.705032	12.7423	37.736813	0	141.14548	0	0	8.7690001	43.99955	0	0	12.7423	0	178.88228	83.705032	0	36.919998	0.73682535	281.62103	440.23456	4.5999999	0.11210709	-178.52228	-1410.4624	-102.95931	-9.1052103	9.1052103	0.36094001	88.134926	10.796484	-0.96296698	46.827885	0.00980635	-2.5777037	0.51295424	9.122139	0.10611018	20.865662	47.790852	0.013152947	-178.97609	-1393.0732	-91.335083	-9.1080198	9.1080198	0.10305	0.001927994	3207.0757	3.1443455	0.025865035	-166.99797	-1388.2329	-90.304382	-9.2725201	9.2725201	0.23281001	524.27161	390.80048	133.47116	510.56879	13.702832	744.08411	253.86215	257.32932	490.22195	0.74541605	0.25458398	0.97386312	0.026136894	1.4192721	0.48421875	331.57724	1.0390422	0.16465674	2.5089514	2.3891866	1.0180802	312.1875
0	Clc1ccc2oc3CCC(C)(c4cc(oc4c3c2c1)C)c1ccc(OC)cc1	143.5	13	0.46153846	0.85714287	7	3.3373427	9.341692	1834	55	20	49	68.088127	1.3895537	21	5	0.094339624	21	53	0	5	0.094339624	32	0	16.891653	14.533015	9.839674	7.8438582	0	392.88199	28	0	24	1	0	0	0	3	0	0	32	19.465891	16.34457	13.49135	10.165651	0	0.40790597	6	162	1.4169271	1.7559643	-1.7559643	0.081459396	0.2617026	85.289658	57.586304	33.834076	0	0	0	0	103.18695	72.839432	0	0	0	0	7.5112681	0.9791497	0.5094763	0.020850288	0.020850288	0.49052373	0	352.73642	183.53766	7.5112681	7.5112681	176.71004	0	1.753	-1.755	1.753	-1.755	0.081574447	0.26210827	0.9791497	0.5094763	0.020850288	0.020850288	0.49052373	0	352.73642	183.53766	7.5112681	7.5112681	176.71004	0	0.081574447	0.26210827	19.933594	7.6018324	3.3525095	15.451543	5.8332458	2.554064	3.219023	60.828651	29.125347	11.142289	0	0	0	0	20	0	0	0	0	295.49612	49.803867	0	6.94169	10.999887	0	0	0	17.268791	73.266968	0	160.68965	18.868406	111.04411	11.1772	19.014692	10.999887	0	22.51222	19.544178	178.88228	0	141.18454	35.509998	0.74757671	360.24768	525.54071	6.7839999	1.8234303	-203.54546	-1590.4518	-4.1605902	-8.2620296	8.2620296	-0.48475	69.864662	14.323163	-3.892525	47.894817	0.059284613	-2.2300382	0.83439571	7.2830248	0.24859557	-0.53002226	51.787342	2.0416999	-203.1394	-1577.464	-33.390709	-8.4734297	8.4734297	-0.70027	0.42956698	7558.375	4.3861465	1.2894204	-189.18472	-1566.9301	-26.17584	-8.3540096	8.3540096	-0.52924001	640.09973	408.65646	231.44324	617.88098	22.218716	716.37482	406.18289	177.21324	310.19193	0.6384263	0.36157373	0.96528864	0.034711335	1.1191612	0.6345619	394.97687	1.0336025	0.14209063	3.7717862	1.9470081	1.4217714	380.10938
0	O=C(OC1CCC2C3CCC4CC5(OCCO5)CCC4(C)C3CCC21C)C	143.5	13	0.46153846	0.85714287	7	3.3900046	9.2085238	1719	54	0	63	78.409409	1.2445939	36	5	0.074626863	0	67	1	5	0.074626863	66	0	17.297918	15.664926	11.31462	9.68507	1	376.53699	27	0	23	0	0	0	0	4	0	0	31	18.863596	15.742276	12.863375	9.7624207	0	0.41972107	5.9541965	162	1.3602356	1.8472152	-1.8472152	0.14038023	0.18749166	168.37727	56.134445	0	1.1085443	0	14.708499	0	60.909191	37.495354	0	0	0	13.566921	7.5112681	0.90054047	0.33207038	0.058581199	0.099459544	0.66792965	0.040878348	324.02481	119.48273	21.07819	35.78669	240.32877	14.708499	1.849	-1.845	1.849	-1.845	0.14007571	0.18753387	0.90054047	0.33207038	0.058581199	0.099459544	0.66792965	0.040878348	324.02481	119.48273	21.07819	35.78669	240.32877	14.708499	0.14007571	0.18753387	18.992716	6.5	2.8102834	18.350763	6.2717252	2.7088447	4.2626276	67.692551	46.061451	10.362165	3	0	0	0	22	18.574432	0	0	0	293.01996	17.212255	0	4.7038999	0	7.7454643	63.330528	41.852516	17.643185	0	0	0	169.81564	99.978043	10.1916	56.861881	0	17.643185	6.4686494	0	169.81564	49.59798	99.978043	44.759998	0.69800198	359.81149	539.44977	5.6810002	3.2307935	-204.87614	-1841.213	-208.24873	-10.0844	10.0844	1.1463	264.18375	138.65962	-3.6417902	70.474266	0.075342521	-2.9390199	0.46064162	22.044718	0.04365924	32.812115	74.047462	3.1669178	-205.54521	-1809.986	-144.77835	-10.62473	10.62473	0.99419999	0.68902165	6764.0625	4.2383809	3.269079	-193.26912	-1818.5708	-196.05161	-10.28682	10.28682	1.0795	619.26862	504.9155	114.35314	551.25232	68.016289	933.58875	210.98155	390.56235	722.60718	0.81534159	0.18465838	0.89016676	0.10983326	1.5075667	0.3406947	408.15598	0.97972792	0.13051067	3.8778238	1.4694148	1.4009128	384.32812
0	O=C1C(C)=C(OC(c2ccccc2)=C1C)c1ccccc1	143.5	10	0.5	1	5	3.0340407	8.5163088	874	35	12	37	46.03915	1.2443014	16	4	0.1025641	12	39	3	4	0.1025641	24	0	12.089999	11.273502	6.9337397	6.3213673	0	276.33499	21	0	19	0	0	0	0	2	0	0	23	14.819627	13.112519	10.18154	8.787694	0	0.48250595	5.523562	110	1.7188969	1.2380069	-1.2380069	0.15322888	0.24826576	34.426476	59.5709	0	8.458519	0	0	0	37.495354	122.54904	0	0	0	13.566921	2.503756	0.94231027	0.632209	0.057689704	0.057689704	0.367791	0	262.50027	176.11507	16.070677	16.070677	102.45589	0	1.24	-1.238	1.24	-1.238	0.15322581	0.24798061	0.94231027	0.632209	0.057689704	0.057689704	0.367791	0	262.50027	176.11507	16.070677	16.070677	102.45589	0	0.15322581	0.24798061	15.879017	7.0507812	3.3471074	10.620173	4.6113415	2.1515281	2.3320591	45.712688	20.365313	8.42418	1	0	0	0	16	13.566921	0	0	0	225.73601	27.879314	0	4.4481001	0	5.6876111	34.862103	0	6.37115	6.37115	0	186.9187	0	66.652031	8.4164	34.862103	0	0	12.7423	10.486856	176.43184	5.6876111	66.652031	26.299999	0.68913394	278.57095	400.9888	4.329	3.8681564	-142.73889	-974.70148	11.72027	-9.2601805	9.2601805	-0.19101	63.247002	5.2123642	-0.072359689	43.648975	0.002632441	-2.397716	0.71086055	3.1745474	0.092231818	10.497622	43.721333	4.104815	-143.01849	-967.57672	-5.3555398	-9.2695704	9.2695704	-0.24484999	0.16846383	3369.7812	3.4920697	3.7877657	-133.70709	-959.44989	-0.66224003	-9.2955198	9.2955198	-0.25266999	540.68799	325.63828	215.04971	513.30566	27.382338	403.79147	266.23154	110.58858	137.55994	0.60226655	0.39773348	0.9493565	0.050643507	0.7468105	0.49239403	313.04785	0.97039449	0.13329868	3.2205102	2.013484	1.1758112	284.76562
0	O=C(Nc1ccc(C)cc1)C(CC)C1CCC(OC)CC1	143.5	13	0.46153846	0.85714287	7	3.3685296	8.4703865	1016	30	6	48	62.637589	1.3049498	27	9	0.18367347	6	49	1	9	0.18367347	42	0	13.393482	12.076985	8.0397987	6.6917238	0	289.41901	21	0	18	0	0	0	1	2	0	0	22	15.242276	12.828063	10.134561	7.6253581	0	0.46827638	5.4594316	102	1.7990144	1.5436606	-1.5436606	0.14807579	0.24601565	108.47416	39.028015	0	8.6190128	12.949531	0	0	86.764053	45.466026	0	0	0	13.566921	2.6406472	0.90816903	0.46750784	0.051046114	0.091830961	0.53249216	0.040784851	288.35126	148.43764	16.207567	29.157099	169.07072	12.949531	1.546	-1.544	1.546	-1.544	0.14812419	0.24611399	0.90816903	0.46750784	0.051046114	0.091830961	0.53249216	0.040784851	288.35126	148.43764	16.207567	29.157099	169.07072	12.949531	0.14812419	0.24611399	17.355371	8.5850182	5	14.732832	7.2243896	4.1794281	5.0683675	52.387409	33.050591	8.6866751	2	0	0	1	16	16.070677	0	0	5.6825762	251.83592	19.649082	0	4.1649199	0	23.269535	41.330753	0	12.007167	35.383869	0	70.572739	94.342026	69.408775	8.63447	34.862103	0	8.8215923	9.6542244	20.767498	164.91476	5.2587838	102.0359	38.330002	0.66342258	317.50836	436.25134	4.0110002	3.4378104	-152.89316	-1123.1497	-100.55039	-8.55725	8.55725	0.3276	49.403603	8.1857004	-1.3389956	37.264309	0.026865454	-2.8392994	0.58392024	4.6818891	0.096679293	-1.3390821	38.603306	3.342808	-153.34981	-1110.1666	-71.524719	-8.6366196	8.6366196	0.12158	0.65939915	4841.5771	4.0900621	3.3186886	-143.09567	-1105.0226	-92.298889	-8.5548096	8.5548096	0.19497	588.34595	430.28351	158.06245	565.38733	22.958616	665.21832	244.04845	272.22104	421.16986	0.73134434	0.26865563	0.96097767	0.039022304	1.1306584	0.41480431	352.51517	0.90386063	0.090173624	3.8843575	1.9379759	1.1664307	320.20312
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(N(C)C)cc1)COc1ccccc1	143.5	15	0.46666667	0.875	8	3.646322	8.9514523	1701	36	17	44	72.836075	1.6553655	19	7	0.14893617	17	47	0	7	0.14893617	30	0	14.902457	10.98061	8.9113007	4.3742795	0	353.44998	25	0	18	0	0	0	5	1	0	1	28	17.225405	12.53517	12.20351	6.1910715	0	0.43513325	5.8073549	134	1.2400116	1.8426248	-1.8426248	0.11291289	0.18286107	32.291866	59.64315	28.692327	11.190562	13.166624	0	0	97.705536	81.035141	18.842079	0	3.8753545	0	2.503756	0.94398642	0.5845077	0.018281061	0.056013577	0.4154923	0.037732512	329.40067	203.96187	6.3791108	19.545734	144.98453	13.166624	1.84	-1.842	1.84	-1.842	0.11304348	0.18295331	0.94398642	0.5845077	0.018281061	0.056013577	0.4154923	0.037732512	329.40067	203.96187	6.3791108	19.545734	144.98453	13.166624	0.11304348	0.18295331	18.367348	8.3471403	4.2958579	14.525844	6.5324817	3.3355756	3.7955921	53.551067	29.586933	9.9914322	2	0	0	1	15	18.842079	0	0	9.4210396	262.77863	42.019012	0	3.405	14.124202	52.990814	0	0	5.513495	66.487457	0	158.78867	2.3471277	61.145977	9.9840698	0	46.102474	3.8173931	13.104051	20.644976	179.71492	0	98.013916	55.209999	0.76003623	348.94638	465.04364	3.309	9.0512218	-178.24106	-1268.2313	161.80701	-8.4208603	8.4208603	-0.51887	81.367805	22.582262	3.424521	47.107712	0.015223511	-3.1671364	-0.053691339	5.7795901	0.77095205	5.9367085	43.683189	8.0142517	-180.1237	-1267.6134	102.77556	-8.6852798	8.6852798	-0.22373	0.91363484	7965.3579	4.7472124	9.0894089	-160.97264	-1235.9979	127.89907	-8.3706799	8.3706799	-0.81987	631.5752	347.84552	283.72971	614.62042	16.954803	640.03571	522.63007	64.115814	117.40563	0.55075866	0.44924134	0.97315472	0.026845265	1.0133959	0.82750255	374.00455	1.049884	0.056700278	4.8717489	1.816744	1.1600522	336.65625
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(O)c(OC)c1)c1ccc(OCCCC)cc1	143.5	17	0.47058824	0.8888889	9	3.7847064	9.2785854	2319	43	17	50	84.891861	1.6978372	22	10	0.18867925	17	53	0	10	0.18867925	36	0	16.570219	12.240123	10.06015	5.8051829	0	398.487	28	0	20	0	0	0	4	3	0	1	31	19.509861	13.68987	13.690203	7.473093	0	0.39893496	5.9541965	148	1.2649341	2.2222939	-2.2222939	0.097836591	0.16076572	57.0639	78.859833	30.658073	11.190562	23.490797	0	0	84.439278	59.464512	18.842079	0	3.8753545	0	12.775052	0.89454824	0.47127762	0.043740954	0.10545175	0.52872241	0.061710797	340.51825	179.39627	16.650408	40.141205	201.26317	23.490797	2.22	-2.224	2.22	-2.224	0.097747751	0.16052158	0.89454824	0.47127762	0.043740954	0.10545175	0.52872241	0.061710797	340.51825	179.39627	16.650408	40.141205	201.26317	23.490797	0.097747751	0.16052158	21.240376	9.8712816	4.8549266	17.252291	7.9524255	3.8884392	4.8999128	59.575447	32.802555	10.998892	3	0	0	2	16	18.842079	0	0	9.4210396	262.25513	54.740257	13.566921	4.0537	47.385002	52.990814	0	20.926258	3.185575	36.076946	0	129.01579	40.083939	81.275841	10.85905	0	82.487587	0.69307917	21.262987	23.401724	161.23911	20.926258	100.92942	81.43	0.77348679	380.65942	515.18268	4.6459999	7.1354475	-210.00674	-1551.5638	45.122849	-8.3218603	8.3218603	-0.71090001	80.617691	25.47537	2.2499545	50.035492	0.029022841	-3.108875	-0.26865891	6.5484548	0.40762919	-1.2019925	47.785538	6.6937194	-212.07281	-1543.9763	-12.78265	-8.6960402	8.6960402	-0.58583999	0.47517136	10288.494	5.0812297	7.5066366	-191.72345	-1516.9595	23.71489	-8.7007799	8.7007799	-0.90043002	691.48584	445.46713	246.01869	630.95953	60.526287	988.93701	547.14557	199.44844	441.79147	0.64421731	0.35578269	0.91246921	0.087530769	1.4301624	0.79126072	417.42267	1.0709317	0.067010351	5.2031546	2.0622468	1.3469071	372.09375
0	O=C(NCCc1ccccc1NC(=O)C)C	143.5	9	0.44444445	0.80000001	5	3.0417335	7.6843901	490	18	6	32	48.98045	1.5306391	16	8	0.25	6	32	2	8	0.25	24	0	9.5401115	7.7236147	5.1927052	3.6809037	0	220.27199	16	0	12	0	0	0	2	2	0	0	16	11.966255	8.552042	7.5922241	4.7127786	0	0.54356444	5	72	2.3021777	1.4750907	-1.4750907	0.15059493	0.24124575	100.04109	17.061544	0	17.238026	25.899061	0	0	23.164757	36.764713	0	0	0	27.133842	0.27378201	0.78468627	0.35276765	0.11070351	0.21531372	0.64723235	0.1046102	194.27013	87.33709	27.407623	53.306686	160.23972	25.899061	1.473	-1.475	1.473	-1.475	0.15071283	0.24135593	0.78468627	0.35276765	0.11070351	0.21531372	0.64723235	0.1046102	194.27013	87.33709	27.407623	53.306686	160.23972	25.899061	0.15071283	0.24135593	14.0625	7.3499999	5.7777777	10.59404	5.4229527	4.1964908	3.5906863	35.59269	20.727312	6.3547354	2	0	0	2	9	27.133842	0	0	11.365152	160.36742	32.598614	0	1.32357	18.01075	28.528318	47.724434	18.439579	3.185575	18.868406	0	70.572739	0	69.408775	6.3133402	47.724434	0	18.01075	3.185575	20.767498	89.441139	28.957146	66.652031	58.200001	0.70969194	247.57681	310.37689	0.708	5.4312325	-121.93368	-711.48761	-61.713589	-8.6772299	8.6772299	0.28314999	32.956047	5.8676667	-4.7686501	24.532063	0.024022171	-3.7815499	0.62539756	3.2202718	0.2678037	-1.3133733	29.300713	4.586	-122.26869	-705.26178	-50.048569	-8.69736	8.69736	0.080030002	0.80686295	2530.3855	3.389329	5.1232719	-111.91306	-694.89001	-66.399429	-8.6743698	8.6743698	0.13945	466.81769	340.33594	126.48177	386.95367	79.864006	501.31482	186.56059	213.85416	314.75421	0.72905535	0.27094465	0.82891822	0.1710818	1.0738986	0.39964339	263.64868	0.95278507	0.043223046	2.9915149	2.0924253	0.62194055	231.1875
0	O=C(CCC(=O)c1ccccc1)c1ccccc1	143.8	11	0.45454547	0.83333331	6	3.2346704	8.0095797	689	23	12	32	40.697033	1.2717823	14	5	0.15151516	12	33	2	5	0.15151516	19	0	10.004212	9.1877165	5.9367223	5.5284739	0	238.286	18	0	16	0	0	0	0	2	0	0	19	12.794683	10.794683	8.7708569	7.6161566	0	0.52150291	5.2479277	86	1.6656952	1.1569871	-1.1569871	0.14138058	0.25242135	38.881248	42.653858	0	16.917038	0	0	0	0	122.54904	0	0	0	27.133842	0	0.8906489	0.60323155	0.10935111	0.10935111	0.39676845	0	221.00119	149.68288	27.133842	27.133842	98.452148	0	1.156	-1.156	1.156	-1.156	0.14186852	0.25259516	0.8906489	0.60323155	0.10935111	0.10935111	0.39676845	0	221.00119	149.68288	27.133842	27.133842	98.452148	0	0.14186852	0.25259516	14.409972	7.5555553	4.5659928	9.663084	4.9349594	2.9244299	2.6492739	39.099102	17.220898	7.2980714	2	0	0	0	14	27.133842	0	0	0	194.11902	16.917038	0	3.5323999	0	11.375222	0	0	54.095581	0	0	176.43184	37.736813	0	7.0778999	47.724434	0	0	6.37115	0	214.16866	11.375222	0	34.139999	0.69285661	248.13503	343.91818	3.152	5.3251381	-124.9317	-795.69989	-19.30197	-9.9100599	9.9100599	-0.32504001	49.96579	4.6212354	-0.091664799	35.520573	0.012731654	-3.1283939	1.0807624	2.984318	0.80403668	5.7461705	35.612236	5.0560703	-125.17315	-785.18457	-17.80336	-9.7316904	9.7316904	-0.43869001	0.9893775	2038.6033	2.9249408	5.0378904	-116.98499	-781.36719	-22.900419	-10.02326	10.02326	-0.41534001	445.4267	267.44083	177.98587	391.41379	54.012901	309.16159	205.75166	89.454964	103.40994	0.60041493	0.3995851	0.87873894	0.12126103	0.69407964	0.46192035	273.03452	0.97890133	0.35117292	2.2612004	1.8702214	1.3399838	243.42188
0	ClC(c1[nH0]cccc1)C(Cl)c1ccccc1[N+](=O)[O-]	143.8	9	0.44444445	0.80000001	5	2.9981515	8.2163019	694	29	12	29	53.55645	1.8467742	10	4	0.13333334	12	30	1	4	0.13333334	17	0	11.252213	7.2735028	6.4065771	4.0267091	1	297.14099	19	0	13	2	0	0	2	2	0	0	20	13.828063	8.5436058	9.1090612	5.5580783	0	0.5023343	5.321928	94	1.9786299	1.3109243	-1.3109243	0.21032023	0.19707634	31.209358	55.313755	0	0	0	6.6995511	0	24.509808	49.019615	59.163895	0	0	39.613625	0	0.82558191	0.64891797	0.14918722	0.17441812	0.351082	0.025230901	219.21643	172.30695	39.613625	46.313175	93.222664	6.6995511	1.313	-1.311	1.313	-1.311	0.21020563	0.19679634	0.82558191	0.64891797	0.14918722	0.17441812	0.351082	0.025230901	219.21643	172.30695	39.613625	46.313175	93.222664	6.6995511	0.21020563	0.19679634	15.39	7.1358023	3.7616327	12.941504	5.93889	3.1055384	4.0451665	37.711929	14.34807	7.5439076	1	0	0	0	14	5.6825762	0	0	0	205.39893	47.330151	0	4.4408002	0	23.871145	0	50.935009	5.9423227	0	0	140.71664	9.4516554	81.054039	7.47434	7.0856161	16.78553	50.935009	15.393978	2.7567475	140.71664	0	78.297287	58.709999	0.87538457	265.5296	339.44052	3.878	7.4581165	-156.10808	-948.93048	56.319359	-10.15641	10.15641	-0.57094997	62.060341	13.104278	-0.36385968	35.004852	0.16295803	-6.4826031	1.1897177	4.8264823	0.78506625	7.7720566	35.36871	8.3604145	-154.6489	-937.27753	64.255249	-10.12454	10.12454	-0.8829	1.6200908	2571.5393	2.9418147	7.2316866	-140.30341	-926.80078	44.981339	-10.19249	10.19249	-0.70990998	462.25674	216.02304	246.23372	403.20029	59.056469	283.63824	322.81241	30.210669	39.174141	0.46732262	0.53267735	0.87224317	0.12775685	0.61359459	0.69834006	284.48163	1.1622677	0.22461075	2.5571568	1.6808223	1.2119162	255.65625
0	[P+]([O-])(Oc1ccccc1)(Oc1ccccc1)C(NC(=O)CCCCN1C(=O)c2ccccc2C1=O)C	144	17	0.47058824	0.8888889	9	3.9601452	10.035685	4654	56	18	63	102.29494	1.6237291	27	13	0.1969697	18	66	3	13	0.1969697	45	0	20.727026	15.988681	13.320123	8.5796213	0	506.495	36	0	27	0	0	0	2	6	1	0	39	25.545395	18.346724	17.370829	11.435088	0	0.3281796	6.2854023	186	1.2335687	3.0300429	-3.0300429	0.10664891	0.10254952	87.560562	81.049522	4.2653861	13.285486	12.949531	25.899061	13.666999	90.932053	98.03923	0	0	15.729136	50.032707	0.13689101	0.76007468	0.51640522	0.1335208	0.23992534	0.48359481	0.10640454	375.13223	254.87001	65.898735	118.41432	238.67654	52.515591	3.0320001	-3.0350001	3.0320001	-3.0350001	0.10653035	0.10247117	0.76007468	0.51640522	0.1335208	0.23992534	0.48359481	0.10640454	375.13223	254.87001	65.898735	118.41432	238.67654	52.515591	0.10653035	0.10247117	28.994083	13.875172	7.785306	22.849909	10.856087	6.0605006	6.8905721	76.165413	47.300591	14.056499	4	0	0	1	22	56.429897	0	0	5.6825762	331.08951	78.764572	0	4.1960001	54.287777	18.900665	25.01502	18.439579	54.095581	0	0	247.00458	56.605217	58.612343	13.43247	94.020416	16.967575	18.01075	18.010811	0	303.6098	34.215927	48.125488	102.01	0.76761413	493.54657	659.8302	4.1799998	5.19592	-272.88693	-2351.0757	-177.17114	-9.2744703	9.2744703	-1.1297801	68.638107	29.889923	-6.9360361	43.180134	0.04015911	-6.1623092	-1.6972344	4.9565558	1.3105	-7.731431	50.116169	6.4598641	-274.77768	-2322.7083	-151.90701	-8.8294601	8.8294601	-1.42505	0.78651804	13803.705	5.2204781	4.1469173	-252.53326	-2300.7327	-195.03166	-9.0213499	9.0213499	-1.17934	810.1604	474.85159	335.30884	693.86914	116.29128	1439.75	1017.6623	139.54276	422.08774	0.58612043	0.41387954	0.85645896	0.14354105	1.7771173	1.2561244	527.47284	1.0690835	0.10933888	4.6488633	2.4281185	1.5372132	473.76562
0	S(C)c1[nH0][nH0]([S+2]([O-])([O-])c2ccc(OC)cc2)c(N)c1C(=O)OCC	144	13	0.46153846	0.85714287	7	3.3211772	8.8849773	1320	41	11	41	78.505264	1.9147626	17	11	0.26190478	11	42	1	11	0.26190478	30	0	14.979016	9.0165081	9.5208712	3.2784741	0	371.43799	24	0	14	0	0	0	3	5	0	2	25	17.905413	9.9996357	11.360939	4.3400998	0	0.42571631	5.643856	122	2.0982559	2.0295813	-2.0295813	0.15154222	0.19931999	86.290344	64.006828	8.6756124	10.105608	0	14.708499	4.1846013	81.219254	0	51.777142	9.4210396	0	13.566921	11.658631	0.87593687	0.47141778	0.070935115	0.12406315	0.52858222	0.053128041	311.49582	167.64299	25.225552	44.118652	187.9715	18.893101	2.027	-2.0280001	2.027	-2.0280001	0.15194869	0.19970414	0.87593687	0.47141778	0.070935115	0.12406315	0.52858222	0.053128041	311.49582	167.64299	25.225552	44.118652	187.9715	18.893101	0.15194869	0.19970414	20.313601	8.5895061	4.2332363	18.269865	7.688015	3.7757747	5.852458	49.08548	33.45052	9.2369547	4	0	0	1	11	55.004482	0	0	17.742489	207.8976	58.146317	0	1.3815	43.897076	72.750977	17.640631	20.926258	27.047791	69.747681	0	70.572739	0	73.116905	8.9955702	83.033791	27.833714	2.6726406	8.4290028	2.3279202	103.46992	28.671722	139.26134	113.51	0.8653065	355.61447	429.25598	2.059	6.3590307	-201.04681	-1402.9038	-101.22106	-8.3562002	8.3562002	-1.18727	48.267559	16.920973	-2.4234936	32.653191	0.12773244	-10.059631	1.0607841	2.2896628	6.1950111	-4.7847862	35.076687	7.3603978	-204.40132	-1390.9043	8.9763098	-9.2080402	9.2080402	-2.3615501	2.0421302	5411.2871	3.8168678	6.6495867	-184.13025	-1361.6713	-108.47212	-8.6417103	8.6417103	-1.14212	598.0174	368.65643	229.36099	549.22925	48.788147	747.2666	465.1441	139.29544	282.1225	0.61646438	0.38353562	0.91841686	0.081583157	1.2495732	0.77781028	365.66245	1.1676998	0.16286211	3.5564053	2.2596185	1.4352293	318.09375
0	O=C1N2N(C(=O)N1c1ccccc1)C1C3OC2C1CC3	144	9	0.44444445	0.80000001	5	2.9052846	8.363368	711	34	6	33	55.546547	1.6832286	13	1	0.027027028	6	37	2	1	0.027027028	29	0	10.676752	8.1103659	6.9412646	4.22718	1	271.276	20	0	14	0	0	0	3	3	0	0	24	13.430357	8.9911995	9.7708569	5.1329932	0	0.52936089	5.5849624	124	1.4518458	1.7946905	-1.7946905	0.19765218	0.19467252	21.326929	48.873528	0	9.3959408	0	0	34.881084	41.912434	36.764713	0	0	27.133842	0	2.503756	0.71040875	0.48616931	0.13302797	0.28959125	0.51383066	0.1565633	158.27354	108.31474	29.637598	64.518684	114.47749	34.881084	1.7970001	-1.796	1.7970001	-1.796	0.19755147	0.19432071	0.71040875	0.48616931	0.13302797	0.28959125	0.51383066	0.1565633	158.27354	108.31474	29.637598	64.518684	114.47749	34.881084	0.19755147	0.19432071	12.534722	4.2631578	1.4802473	9.2044106	3.0752037	1.0538914	1.4152719	39.014309	22.663691	6.8952308	3	0	0	0	11	29.637598	0	0	0	140.9756	41.580635	0	1.7826999	3.1243138	15.663496	27.490328	0	4.4107962	0	0	88.215919	37.736813	50.481178	6.8564	58.724319	6.0035834	7.53511	16.49044	2.7567475	125.95274	9.6599121	0	53.09	0.81066304	222.79222	334.6347	1.572	2.6709411	-153.81589	-997.76434	82.418488	-9.3452597	9.3452597	-0.21980999	282.52045	213.29482	-1.8655071	46.196167	0.55284905	-3.1867788	-6.5723872	34.388371	0.38289496	-5.3393564	48.061672	4.4052973	-154.29051	-970.49591	14.44727	-8.8060503	8.8060503	-1.1201	0.594558	3092.1948	3.3761966	4.5248985	-139.76932	-952.51575	10.14158	-9.21064	9.21064	-1.47658	458.99368	284.66159	174.33206	360.96069	98.032982	511.5369	313.1004	110.32954	198.43651	0.62018633	0.37981367	0.7864176	0.21358243	1.1144749	0.68214536	259.16379	1.1105778	0.045500264	3.6630306	1.241954	0.78135341	244.26562
0	OCc1cc(OCc2cc(cc(c2)COc2cc(cc(c2)CO)CO)COc2cc(cc(c2)CO)CO)cc(c1)CO	144	16	0.4375	0.77777779	9	3.9453495	10.524588	6849	63	24	78	109.14974	1.3993556	36	21	0.25925925	24	81	0	21	0.25925925	57	0	23.200191	19.292164	13.485949	10.110184	0	576.64197	42	0	33	0	0	0	0	9	0	0	45	29.898766	21.777445	20.439579	13.472194	0	0.29071587	6.4918532	210	1.3317138	4.0048938	-4.0048938	0.05239765	0.097484529	0	287.89877	0	0	61.945034	0	0	93.406281	73.529427	0	0	0	0	54.116508	0.7967028	0.38720223	0.094792232	0.20329717	0.6127978	0.10850494	454.83447	221.05222	54.116508	116.06155	349.84381	61.945034	4.0079999	-3.9990001	4.0079999	-3.9990001	0.05239521	0.097524382	0.7967028	0.38720223	0.094792232	0.20329717	0.6127978	0.10850494	454.83447	221.05222	54.116508	116.06155	349.84381	61.945034	0.05239521	0.097524382	34.865185	18.222221	11.093333	27.549973	14.311636	8.6758442	9.387743	89.302551	45.103451	15.827219	6	0	0	6	30	0	0	0	0	408.10507	32.886826	81.401527	5.7750001	185.31102	0	0	0	28.670174	0	0	211.71822	0	204.0666	15.61458	0	185.31102	0	44.400459	0	400.05453	0	0	149.07001	0.74235719	570.896	776.77161	4.4499998	0.91162604	-329.77399	-2820.0691	-288.09717	-9.4024096	9.4024096	-0.29802999	134.16969	20.984877	2.8820159	94.636864	0.088100225	-8.7066803	0.89391249	8.0516396	1.0679239	9.5142984	91.754845	0							0.4412201	24121.771	6.4677238	0.65802509	-308.18399	-2788.8557	-287.81256	-9.51682	9.51682	-0.35738	1009.0195	688.86035	320.15918	715.34375	293.67578	2760.9521	1280.3165	368.70117	1480.6356	0.68270272	0.31729731	0.70894933	0.29105064	2.7362723	1.2688719	621.69324	1.0230951	0.16650593	4.6554742	4.3885298	1.8996726	563.625
0	Clc1ccc(cc1)C(=O)C1=NOC2C(=O)N(C(=O)C12)c1ccc(cc1)C(=O)O	144	15	0.46666667	0.875	8	3.5731153	9.3097811	2071	49	12	39	69.856544	1.7911934	11	5	0.11904762	12	42	5	5	0.11904762	25	0	14.790278	10.273502	8.5118465	5.592093	0	398.758	28	0	19	1	0	0	2	6	0	0	31	19.999271	12.007708	13.379918	7.5993195	0	0.39893496	5.9541965	154	1.4173331	2.4647629	-2.4647629	0.1181604	0.13286856	13.202211	45.088024	6.6995511	4.9049287	31.732224	27.65803	0	98.03923	29.581947	10.885262	0	5.9023595	54.267685	7.7675405	0.6207422	0.61491269	0.20235841	0.3792578	0.38508728	0.17689939	208.40115	206.44402	67.937584	127.32784	129.28497	59.390255	2.4660001	-2.4649999	2.4660001	-2.4649999	0.11800487	0.1326572	0.6207422	0.61491269	0.20235841	0.3792578	0.38508728	0.17689939	208.40115	206.44402	67.937584	127.32784	129.28497	59.390255	0.11800487	0.1326572	21.240376	8.6257086	4	15.727982	6.3107319	2.901485	3.5448239	49.966724	20.173277	9.787221	6	0	0	2	14	51.586025	0	0	0	175.65379	68.367546	27.133842	2.1916001	3.1243138	26.70739	65.411842	25.385227	58.506378	19.399862	0	144.64609	0	41.905392	9.7814798	106.66763	19.399862	32.920338	12.839799	6.2573543	141.14548	26.70739	39.148643	113.34	0.87999737	335.729	453.13544	2.3369999	4.7575917	-229.33035	-1542.9036	-42.008598	-9.9604197	9.9604197	-1.23294	100.61679	39.863968	-5.3220105	42.336403	0.2377755	-8.0514345	-0.088923275	5.0279078	0.78104627	13.239661	47.658413	4.001132	-229.04272	-1529.4607	-85.757248	-10.06514	10.06514	-1.2027	0.53235978	8605.1191	4.6454067	4.6748924	-208.98657	-1510.1635	-80.782082	-9.8804903	9.8804903	-1.2213	592.46722	232.38394	360.08325	379.53821	212.929	573.05878	887.60522	127.69931	314.54642	0.3922309	0.60776907	0.64060628	0.35939375	0.96724141	1.4981508	356.93378	1.2010218	0.090499312	3.9960437	1.7659332	1.202134	332.01562
0	s1cc([nH0]c1C(=NNc1ccccc1C)C#N)c1ccccc1	144	13	0.46153846	0.85714287	7	3.4686799	8.7325306	1321	32	17	37	56.388157	1.5240042	14	6	0.15384616	17	39	1	7	0.17948718	20	1	13.339889	10.273502	7.9642224	5.2767091	0	318.40399	23	0	18	0	0	0	4	0	0	1	25	16.070704	12.242276	11.275188	7.5268402	0	0.45137304	5.643856	116	1.4505833	1.4750276	-1.4750276	0.12286757	0.17406644	19.495708	58.029022	20.299505	35.079182	0	0	0	35.419662	112.2702	0	31.038883	0	5.6825762	0	0.98209167	0.58116215	0.017908327	0.017908327	0.41883785	0	311.63217	184.41132	5.6825762	5.6825762	132.90343	0	1.476	-1.476	1.476	-1.476	0.12262873	0.17411923	0.98209167	0.58116215	0.017908327	0.017908327	0.41883785	0	311.63217	184.41132	5.6825762	5.6825762	132.90343	0	0.12262873	0.17411923	17.811199	8.909091	4.7593293	12.378057	6.0797324	3.2031226	3.2719686	48.315102	20.224897	9.4839811	3	0	0	1	15	32.846104	0	0	9.4210396	233.94666	28.774267	0	4.4583039	0	37.430504	0	47.661102	4.115149	16.663008	0	180.547	0	67.360451	9.4501696	0	64.507896	0	20.716896	26.587299	174.60468	2.7567475	64.603706	61.07	0.74326807	317.31473	428.38379	4.0830002	3.6093111	-152.46187	-1017.8331	168.4731	-8.4842196	8.4842196	-0.97871	66.761833	12.764357	1.7055231	45.580849	0.000660728	-4.2616868	0.62474906	4.0915022	0.50988656	3.6997106	43.875328	2.889071	-154.07639	-1017.1921	147.09052	-8.78547	8.78547	-1.1521699	0.60443252	6359.6714	4.4691825	2.6495349	-137.87343	-989.04071	164.33121	-8.7946796	8.7946796	-1.44262	579.44049	318.11353	261.32697	575.23578	4.2046947	469.53555	385.71863	56.786541	83.816933	0.54900116	0.45099881	0.99274355	0.007256473	0.81032574	0.66567427	341.45276	1.0049739	0.001931798	4.8888721	1.7209461	0.2148768	316.82812
0	[I-].O=Cc1ccc([N+](C)(C)C)cc1	144	7	1	0	0	2.5793397	6.8382902	201	15	6	27	41.859715	1.5503597	14	5	0.1923077	6	26	1	5	0.1923077	19	0	10.277676	6.8867512	3.9109921	2.1100423	1	291.13199	13	0	10	0	0	1	1	1	0	0	12	9.1902342	7.6902347	5.5370235	3.0412414	0	0.5894835	4.5849624	58	0.0000000671	1.6875387	-1.6875387	0.089007385	0.59257901	26.718348	125.16608	10.964937	18.504883	0	0	0	24.509808	0	0	0	0	13.566921	58.088055	0.74180156	0.34651598	0.25819841	0.25819841	0.65348399	0	205.86406	96.16478	71.654976	71.654976	181.35425	0	1.687	-1.688	1.687	-1.688	0.088915236	0.59241706	0.74180156	0.34651598	0.25819841	0.25819841	0.65348399	0	205.86406	96.16478	71.654976	71.654976	181.35425	0	0.088915236	0.59241706	13	5.0242214	3.7037036	12.933056	4.9960632	3.6815257	4.970336	34.187103	18.902899	6.6350355	1	1	1	0	9	13.566921	58.088055	0	0	189.19937	6.6995511	0	-1.3002	69.871078	0	20.14522	0	27.047791	98.691559	0	70.572739	0	2.7567475	5.1395502	93.733299	0	0	3.185575	2.7567475	70.572739	0	118.83678	17.07	0.99430907	277.51904	292.79828	2.954	12.451613	-101.65988	-549.58197	70.672981	-6.61271	6.61271	-1.2972701	48.038074	5.2349234	5.3723822	36.340862	0.000175552	-53.528481	1.6851298	4.7060099	2.2504866	0.070975192	30.968479	15.032405	-101.58329	-545.46503	103.2781	-5.9443002	5.9443002	-1.48236	5.4236407	2493.4204	2.9265287	17.531719	-92.991272	-532.77472	11.21435	-4.7782102	4.7782102	-1.79677	434.98563	263.1608	157.5192	299.81131	135.17432	443.95227	265.8924	105.64161	178.05988	0.60498732	0.36212504	0.68924421	0.31075582	1.0206137	0.61126709	265.39297	1.3399819	0.22698903	2.4471717	1.3065468	1.1659149	217.26562
0	O=C(Oc1cccc(N=Nc2cccc(OC(=O)C)c2)c1)C	144	13	0.46153846	0.85714287	7	3.520164	8.591918	1237	27	12	36	58.814331	1.6337314	14	8	0.21621622	12	37	3	9	0.24324325	22	0	12.146222	9.6188021	6.5146928	4.6427345	1	298.298	22	0	16	0	0	0	2	4	0	0	23	15.949383	11.120955	10.524878	6.4206867	0	0.4530769	5.523562	106	1.686793	1.6368765	-1.6368765	0.16128066	0.16975035	63.087669	64.439232	0	0	0	29.416998	0	73.529427	24.509808	18.842079	0	0	32.141354	0	0.79880691	0.48705539	0.10504858	0.20119306	0.51294458	0.09614449	244.40822	149.02266	32.141354	61.558353	156.94389	29.416998	1.638	-1.636	1.638	-1.636	0.16117217	0.16992664	0.79880691	0.48705539	0.10504858	0.20119306	0.51294458	0.09614449	244.40822	149.02266	32.141354	61.558353	156.94389	29.416998	0.16117217	0.16992664	18.340265	9.333333	6.9788799	12.616021	6.2951388	4.6401515	3.609982	42.903103	22.372898	8.2021017	4	0	0	0	10	45.975922	0	0	0	185.28485	64.740654	0	3.9526	21.999775	15.490929	47.724434	0	0	33.326015	0	141.14548	0	82.652382	7.9678001	47.724434	55.32579	0	10.486856	5.513495	141.14548	15.490929	66.652031	77.32	0.76637107	305.96655	389.23444	3.852	4.0056825	-170.59955	-1040.0103	-45.77692	-9.5062704	9.5062704	-0.92777002	65.167747	15.35797	-6.1725268	34.878914	0.069056727	-2.2584059	-0.11923854	3.9726751	0.7087068	11.008368	41.051441	3.2296646	-171.06538	-1031.657	-74.713242	-9.3599596	9.3599596	-1.06063	0.65818411	6220.4326	4.5665174	3.59547	-156.48305	-1020.2931	-68.373154	-9.5884104	9.5884104	-0.95240998	573.89624	357.16949	216.72672	463.28247	110.61376	585.04364	354.56491	140.44278	230.47873	0.62235904	0.37764096	0.80725825	0.19274175	1.0194241	0.61782062	323.33087	1.0521975	0.049772311	4.5227885	1.5473897	1.0090209	283.5
0	[S+2]([O-])([O-])(N)c1cccc(c1)C(=O)c1ccccc1	144	9	0.44444445	0.80000001	5	2.998404	8.0438423	610	26	12	29	49.967098	1.7230034	11	4	0.13333334	12	30	1	4	0.13333334	17	0	10.222993	7.1961522	6.7556543	4.2320509	0	261.30099	18	0	13	0	0	0	1	3	0	1	19	13.173362	8.6733618	8.4821815	6.1161566	0	0.52150291	5.2479277	92	1.9228542	1.33886	-1.33886	0.21101125	0.21409971	44.015617	50.643379	0	8.458519	0	4.1846013	0	0	85.784325	0	9.0437498	32.016521	13.566921	0	0.79909039	0.56682998	0.18401669	0.20090958	0.43316999	0.016892899	197.94559	140.41151	45.583443	49.768044	107.30212	4.1846013	1.3380001	-1.34	1.3380001	-1.34	0.21150972	0.2141791	0.79909039	0.56682998	0.18401669	0.20090958	0.43316999	0.016892899	197.94559	140.41151	45.583443	49.768044	107.30212	4.1846013	0.21150972	0.2141791	14.409972	5.9698215	3.75	11.27508	4.598237	2.8549373	2.8803051	36.620724	18.799276	7.0470781	3	0	0	1	12	45.583443	0	0	20.13512	150.87813	18.564127	0	1.5650001	31.291433	53.859299	6.6407428	0	30.233366	1.5507339	0	158.78867	0	0	6.76897	72.033905	0	1.5507339	6.37115	31.291433	158.78867	5.6876111	6.6407428	77.230003	0.8095454	247.71364	322.77496	1.886	5.3918319	-137.77435	-814.86078	-47.05743	-10.07621	10.07621	-0.88441002	36.683201	5.9054976	-2.7898989	32.385059	0.028514368	-7.3415127	1.0441524	2.6712472	1.1492498	-5.3512735	35.174961	6.6052132	-139.29613	-805.38623	95.08252	-9.9052095	9.9052095	-1.68686	1.1207319	2807.2131	3.2776847	5.1615357	-127.38546	-789.84869	-45.690681	-10.16076	10.16076	-1.05853	458.60434	237.35164	221.2527	364.44543	94.15889	317.57651	296.47861	16.098944	21.097881	0.51755208	0.48244789	0.79468381	0.20531617	0.69248474	0.6464802	262.47003	1.1180147	0.10175337	2.9549818	1.7216445	0.94260389	233.71875
0	O=C1NC(C)=C(C(=O)OCCCCC)C(N1)c1ccc2OCOc2c1	144.10001	13	0.46153846	0.85714287	7	3.4091773	9.0013676	1525	38	6	47	74.289886	1.5806359	22	9	0.18367347	6	49	3	9	0.18367347	40	0	14.386176	11.344935	8.4478121	5.522491	0	346.383	25	0	18	0	0	0	2	5	0	0	27	17.81119	12.275657	12.096556	6.5841169	0	0.42433795	5.7548876	128	1.630734	2.435715	-2.435715	0.13178851	0.13425076	57.884182	54.428883	16.917038	38.439301	0	14.708499	17.440542	54.167339	48.405209	0	0	13.566921	13.566921	7.7850504	0.8011682	0.40761164	0.1035217	0.19883181	0.59238833	0.095310107	270.24194	137.49144	34.918892	67.067932	199.81845	32.14904	2.437	-2.437	2.437	-2.437	0.13171932	0.13418137	0.8011682	0.40761164	0.1035217	0.19883181	0.59238833	0.095310107	270.24194	137.49144	34.918892	67.067932	199.81845	32.14904	0.13171932	0.13418137	19.753086	9.2739229	4.8379841	16.020973	7.4519658	3.8604257	4.7755098	52.559444	33.034554	9.210475	2	0	0	2	13	27.133842	0	0	11.365152	215.15143	63.276901	0	2.8721001	58.021278	12.57542	34.862103	43.91037	3.185575	5.9423227	0	52.929554	60.587185	101.0011	9.0268402	58.724319	21.999775	36.0215	23.596722	0	109.53477	56.48579	66.652031	85.889999	0.76087618	337.30988	455.24228	2.927	2.4214387	-200.49054	-1455.8121	-159.1438	-9.0635405	9.0635405	-0.2053	45.121643	12.230214	-5.896276	30.796234	0.020812202	-4.3962307	0.39292803	3.7000878	0.68570119	-2.0186327	36.692509	2.4608233	-201.14725	-1444.936	-169.40125	-9.0420103	9.0420103	-0.34588	0.60771179	5813.1504	4.0966372	2.3394222	-184.94179	-1431.0005	-169.31902	-9.1575098	9.1575098	-0.33232999	610.08679	426.77481	183.31201	500.22171	109.8651	1040.0502	446.73135	243.4628	593.31885	0.69953126	0.30046871	0.81991887	0.1800811	1.7047577	0.73224229	373.61368	1.0486028	0.091972105	3.851994	2.1879489	1.1681905	330.32812
0	o1c2CCC(C)(c3cc(oc3c2c2ccccc12)C)c1ccc(OC)cc1	144.5	13	0.46153846	0.85714287	7	3.2944148	9.2362566	1656	53	20	49	62.219299	1.2697816	22	5	0.094339624	21	53	0	5	0.094339624	32	0	15.835111	14.610366	9.3620434	7.9331746	0	358.43698	27	0	24	0	0	0	0	3	0	0	31	18.595648	16.474327	13.097504	10.349155	0	0.41972107	5.9541965	156	1.4167438	1.7715099	-1.7715099	0.080744244	0.25940609	80.769913	61.851692	33.834076	0	0	0	0	78.677147	80.022194	0	0	0	0	7.5112681	0.97807992	0.48505095	0.021920068	0.021920068	0.51494902	0	335.15503	166.21062	7.5112681	7.5112681	176.45567	0	1.7690001	-1.77	1.7690001	-1.77	0.080836631	0.25988701	0.97807992	0.48505095	0.021920068	0.021920068	0.51494902	0	335.15503	166.21062	7.5112681	7.5112681	176.45567	0	0.080836631	0.25988701	18.992716	7.3562698	3.1455576	13.762498	5.2592187	2.226408	2.6807401	59.315445	29.798553	10.635875	0	0	0	0	19	0	0	0	0	277.20294	49.803867	0	6.2619901	10.999887	0	0	0	17.268791	73.266968	0	174.83223	18.868406	71.895454	10.6422	19.014692	10.999887	0	22.51222	16.043571	196.52547	0	102.0359	35.509998	0.7033903	342.66629	509.58478	6.1550002	2.1825728	-187.93028	-1494.3478	2.6572499	-8.13904	8.13904	-0.31143999	70.207977	14.253698	-2.7673388	48.29921	0.046717212	-2.8494375	0.77536601	7.4310098	0.14863695	-0.59802628	51.066547	1.6257386	-188.37312	-1481.3409	-26.24017	-8.2865295	8.2865295	-0.45855999	0.73016644	6039.0259	4.1046586	1.7884669	-176.1144	-1472.6044	-19.480749	-8.2512598	8.2512598	-0.38119	615.87689	428.52911	187.34779	595.00018	20.87669	758.06799	331.60559	241.1813	426.46237	0.69580317	0.30419683	0.96610248	0.033897504	1.2308758	0.53842837	381.83688	0.9856478	0.095641069	3.8982346	1.925281	1.2055638	363.65625
0	Clc1ccc(OCOC2CCC3(C)C(=CCC4C5CCC(C(C)CCCC(C)C)C5(C)CCC43)C2)cc1	144.5	22	0.5	1	11	4.1073623	10.076173	4984	67	6	88	104.16255	1.1836654	51	14	0.15217391	6	92	1	14	0.15217391	85	0	24.863874	22.913485	15.777137	14.193013	0	527.23297	37	0	34	1	0	0	0	2	0	0	41	26.208532	23.794317	17.70318	15.309334	0	0.32703882	6.3575521	204	1.1378847	2.0395043	-2.0395043	0.075671643	0.17166081	187.93135	47.486538	0	21.201273	0	0	0	118.63012	163.88771	0	0	0	0	5.0075121	0.99079746	0.52839887	0.009202541	0.009202541	0.4716011	0	539.13702	287.52536	5.0075121	5.0075121	256.61914	0	2.0409999	-2.043	2.0409999	-2.043	0.075453207	0.1713167	0.99079746	0.52839887	0.009202541	0.009202541	0.4716011	0	539.13702	287.52536	5.0075121	5.0075121	256.61914	0	0.075453207	0.1713167	28.525877	11.851653	5.8979592	27.171852	11.273434	5.6046095	8.2789211	97.63044	60.005558	15.535506	1	0	0	0	34	2.503756	0	0	0	486.30661	10.962276	0	10.1292	10.999887	0	17.468536	22.984112	26.464777	3.185575	0	91.71653	207.55246	211.02214	15.5206	10.999887	10.999887	26.464777	14.897653	3.5006065	295.76837	22.984112	205.77872	18.459999	0.66850084	544.14453	788.67963	10.159	2.0998964	-263.33234	-2636.4204	-130.30675	-9.0569696	9.0569696	0.11608	128.47385	35.354973	-2.5423613	73.950279	0.006128061	-1.6088496	0.85965747	14.402742	0.2071507	3.9000671	76.492645	2.0742433	-263.18457	-2600.8647	-57.638748	-9.1546698	9.1546698	-0.20730001	0.33923641	23780.889	6.716032	2.2010739	-248.0939	-2611.3381	-118.97571	-8.9947701	8.9947701	0.0605	894.94659	626.79803	268.14856	882.02118	12.925436	1279.2948	547.82751	358.64944	731.46722	0.70037478	0.29962522	0.98555732	0.01444269	1.4294649	0.61213434	593.80463	0.92710495	0.047372174	6.1296806	1.5760452	1.3341342	568.6875
0	O=[N+]([O-])c1cc(OC)c(OC)cc1C(=O)c1ccc(cc1)c1ccccc1	144.5	14	0.5	1	7	3.5403583	9.2100677	1924	45	18	44	66.879814	1.5199958	17	8	0.17391305	18	46	2	8	0.17391305	26	0	14.839308	12.350853	8.1543751	6.1367512	0	363.36899	27	0	21	0	0	0	1	5	0	0	29	19.38854	14.396976	13.045244	8.7491493	0	0.40063059	5.8579812	138	1.5933591	2.04054	-2.04054	0.13942364	0.16922756	64.458755	76.539597	19.125578	8.458519	0	6.6995511	0	16.671984	110.29414	0	0	0	47.497971	5.0075121	0.83310944	0.50590491	0.14800549	0.16689058	0.49409506	0.018885083	295.54858	179.4716	52.505482	59.205032	175.282	6.6995511	2.04	-2.0380001	2.04	-2.0380001	0.13921569	0.16928361	0.83310944	0.50590491	0.14800549	0.16689058	0.49409506	0.018885083	295.54858	179.4716	52.505482	59.205032	175.282	6.6995511	0.13921569	0.16928361	21.702734	10.15625	5.1358023	15.135182	6.9762168	3.4880543	3.910604	53.405479	24.63052	10.126798	1	0	0	0	18	13.566921	0	0	0	258.07248	71.013672	0	4.5100002	21.999775	12.773228	0	50.935009	30.233366	70.767738	0	200.44618	0	13.243604	10.15109	30.947832	21.999775	50.935009	16.858006	9.1278973	194.07503	5.6876111	70.767738	81.349998	0.75937778	354.7536	478.50888	5.0497398	6.910193	-204.94763	-1458.9579	-13.83812	-9.3891296	9.3891296	-1.18397	109.73303	12.245934	-3.5729225	57.539597	0.17059305	-6.3829126	1.3881081	5.607182	0.47751898	32.78162	61.112518	6.6086574	-205.42767	-1444.9769	-14.25812	-9.3478899	9.3478899	-1.28256	1.319456	7238.7896	4.4633303	6.796205	-189.74352	-1431.0531	-31.383129	-9.4979095	9.4979095	-1.24448	620.4057	364.28357	256.12216	501.48538	118.92035	743.13849	521.97693	108.16141	221.16151	0.58716989	0.41283008	0.80831844	0.19168158	1.1978266	0.84134775	377.3494	1.065989	0.075711414	4.3899102	1.812327	1.2079148	340.875
0	O=C(C=Cc1oc(cc1)c1ccccc1OC)c1ccc(OC)c(OC)c1	144.5	15	0.46666667	0.875	8	3.7158062	9.1824226	2135	41	17	47	64.909981	1.3810633	20	10	0.20408164	17	49	2	11	0.22448979	30	0	15.392095	13.350853	8.3362408	5.8867512	1	364.397	27	0	22	0	0	0	0	5	0	0	29	19.225405	15.396976	13.155728	8.4158163	0	0.40063059	5.8579812	136	1.4164839	2.1330519	-2.1330519	0.087318718	0.21347144	79.410049	93.766243	33.834076	8.458519	0	0	0	110.29414	24.509808	0	0	0	13.566921	10.015024	0.93692219	0.4236562	0.063077822	0.063077822	0.57634383	0	350.27283	158.38589	23.581945	23.581945	215.46889	0	2.135	-2.131	2.135	-2.131	0.087119438	0.21351478	0.93692219	0.4236562	0.063077822	0.063077822	0.57634383	0	350.27283	158.38589	23.581945	23.581945	215.46889	0	0.087119438	0.21351478	21.702734	10.683761	5.5384617	15.468257	7.5073409	3.8508444	4.3009434	56.065861	30.486139	10.389736	1	0	0	0	16	13.566921	0	0	0	285.2858	60.76614	0	4.8685002	32.999664	5.6876111	0	0	32.496613	115.65895	0	185.06624	17.643185	15.730285	10.36065	33.369564	32.999664	0	24.364679	8.6343956	176.43184	23.330795	106.1516	57.900002	0.72827137	373.85477	500.3588	4.27174	4.4587488	-203.39082	-1409.3094	-64.886749	-8.4783897	8.4783897	-0.78226	98.488686	21.617825	2.921742	57.985462	0.098099187	-4.1989675	1.4937751	4.7037759	0.2392945	12.589746	55.063721	4.3853416	-203.96455	-1397.6772	-90.773651	-8.4772596	8.4772596	-0.62278998	1.4051983	10554.403	5.3818235	3.8998783	-189.92003	-1386.8177	-76.264183	-8.5986795	8.5986795	-0.81513	672.88019	459.60474	213.27545	628.25336	44.62682	981.25616	454.48999	246.32928	526.76611	0.68304098	0.31695902	0.93367791	0.066322088	1.4582925	0.67543972	400.84506	1.0114237	0.016429119	5.5628638	1.8203837	0.71302634	360.28125
0	O=[N+]([O-])c1cccc(c1)c1oc(cc1)C=C1N=C(OC1=O)c1ccccc1	144.5	15	0.46666667	0.875	8	3.6884522	9.1845684	2075	39	17	39	63.062935	1.6169983	12	4	0.095238097	17	42	4	5	0.11904762	21	0	13.863872	10.928204	8.0266743	5.9700847	0	360.32498	27	0	20	0	0	0	2	5	0	0	30	18.802753	13.104083	13.097357	8.5824833	0	0.41024774	5.9068904	144	1.2494336	2.1205873	-2.1205873	0.15029471	0.2147323	41.181789	55.212666	23.61659	12.949531	0	6.6995511	14.708499	24.509808	85.784325	0	0	5.6825762	50.001724	2.503756	0.75345856	0.52185774	0.18023202	0.24654144	0.47814229	0.066309422	243.25471	168.48219	58.188057	79.596107	154.36862	21.408051	2.1229999	-2.1210001	2.1229999	-2.1210001	0.15025906	0.21452145	0.75345856	0.52185774	0.18023202	0.24654144	0.47814229	0.066309422	243.25471	168.48219	58.188057	79.596107	154.36862	21.408051	0.15025906	0.21452145	20.280001	9.212018	4.9507437	13.305816	5.9366646	3.1480732	2.9256356	49.411514	20.484484	9.6853218	2	0	0	0	15	19.249496	0	0	0	198.14705	96.912735	0	4.1992998	0	19.645681	34.862103	50.935009	8.6343956	29.049623	0	202.70943	17.643185	2.7567475	9.7846403	51.455067	16.78553	50.935009	11.391144	11.391144	194.07503	30.203249	0	97.620003	0.80137128	322.85083	449.63553	4.4720001	6.7050939	-205.30028	-1331.3392	47.751621	-8.9176397	8.9176397	-1.72367	67.588326	19.606735	-4.5999398	39.886021	0.036936983	-8.9944553	0.10890084	3.7949464	0.18322633	4.1547875	44.485962	7.058846	-205.74667	-1327.0245	17.36306	-8.9468203	8.9468203	-1.59071	1.2103359	10206.04	5.3220806	6.5657363	-188.24986	-1302.6887	6.7835002	-9.0264902	9.0264902	-1.70514	608.21069	333.01086	275.19986	458.55127	149.65947	706.98206	583.69891	57.810997	123.28314	0.54752547	0.45247453	0.75393486	0.24606515	1.1623966	0.9596985	354.34006	1.1238207	0.015837308	5.3449783	1.4610156	0.67264611	320.625
0	O=C(OCC)NNC(=O)NC1CCCCC1	144.5	11	0.45454547	0.83333331	6	3.2265446	7.6547956	530	17	6	29	50.046677	1.7257475	13	8	0.27586207	6	29	2	8	0.27586207	21	0	8.8186026	6.0938582	4.7688379	2.6177905	1	223.23199	16	0	10	0	0	0	3	3	0	0	16	11.803119	6.9746914	7.7195454	3.5236034	0	0.54356444	5	70	2.0797403	1.8731138	-1.8731138	0.20250279	0.16385186	19.495708	44.808994	0	25.857038	0	0	36.640053	43.257484	36.764713	0	0	34.884552	2.503756	0.13689101	0.69647843	0.48106316	0.15357202	0.30352157	0.51893681	0.14994957	170.18394	117.54739	37.525196	74.165253	126.8018	36.640053	1.872	-1.873	1.872	-1.873	0.20245726	0.16390817	0.69647843	0.48106316	0.15357202	0.30352157	0.51893681	0.14994957	170.18394	117.54739	37.525196	74.165253	126.8018	36.640053	0.20245726	0.16390817	14.0625	8.1440439	6.3699999	10.59404	6.008812	4.6266308	3.9785998	31.97431	18.703691	5.9107308	2	0	0	3	7	27.133842	0	0	24.524654	130.5094	45.843361	0	1.4692	35.776459	30.157343	10.999887	20.926258	0	0	0	88.215919	0	83.807198	5.8754101	58.724319	0	35.776459	0	20.767498	88.215919	33.072853	33.326015	79.459999	0.77604073	244.3492	287.655	1.119	1.5887467	-131.83481	-709.10986	-54.38179	-8.9400997	8.9400997	0.092299998	28.927647	7.4673662	-4.6110268	19.766806	0.00071432	-4.9012723	0.37664986	1.601684	0.37523061	-0.2855733	24.377832	1.2203082	-132.25221	-706.30609	-60.437111	-9.1191301	9.1191301	-0.00027	0.30448949	3374.1223	3.8877845	1.3310286	-119.34632	-687.43506	-69.93856	-8.8753901	8.8753901	-0.042059999	462.02606	290.35193	171.67412	366.19943	95.826622	543.53882	321.54562	118.67782	221.99319	0.62843198	0.37156805	0.79259479	0.20740522	1.1764246	0.69594693	251.73839	1.0519732	0.017664678	4.309556	1.1603312	0.57277679	212.20312
0	O=C(N1c2cc3CCC(Nc3cc2CCC1C)C)c1ccccc1	144.5	12	0.5	1	6	3.2355413	8.8913765	1262	42	12	48	63.800434	1.3291757	24	4	0.078431375	12	51	1	4	0.078431375	38	0	14.380041	13.02458	8.9419003	7.4936881	0	320.436	24	0	21	0	0	0	2	1	0	0	27	16.681435	14.396976	11.63103	9.2371836	0	0.44886449	5.7548876	132	1.4915911	1.4648885	-1.4648885	0.17689757	0.20830275	85.880356	34.123089	8.6190128	0	0	12.949531	0	125.7373	36.764713	0	0	0	13.703812	0	0.91612583	0.55449378	0.043123879	0.083874144	0.44550619	0.040750269	291.12448	176.20583	13.703812	26.653343	141.57199	12.949531	1.464	-1.464	1.464	-1.464	0.17691256	0.20833333	0.91612583	0.55449378	0.043123879	0.083874144	0.44550619	0.040750269	291.12448	176.20583	13.703812	26.653343	141.57199	12.949531	0.17691256	0.20833333	17.415638	7.3188691	3.4855967	13.572506	5.6376057	2.6624002	3.188185	55.965031	29.834969	9.6783152	1	0	0	1	18	13.566921	0	0	5.6825762	252.73506	26.348633	0	4.4146399	3.1243138	23.269535	7.9639373	0	33.418941	37.736813	0	123.50229	37.736813	72.165527	9.8882198	23.862217	0	3.1243138	17.520662	23.524246	198.97591	5.2587838	66.652031	32.34	0.67992252	317.7778	471.28311	4.3969998	4.1271768	-162.76245	-1315.9138	8.8678398	-7.8821902	7.8821902	-0.088119999	83.13797	13.074599	-1.5874556	54.837925	0.301595	1.5332617	1.669108	5.6436977	0.16846746	7.6110415	56.425381	3.7094209	-163.09712	-1302.432	8.54039	-8.1664104	8.1664104	-0.27829999	0.45278338	3916.6821	3.4961376	3.7427757	-150.76772	-1291.0923	-9.5178299	-8.0038204	8.0038204	-0.25016999	567.5061	390.40076	177.10535	539.3952	28.110933	571.54669	259.28223	213.29543	312.2645	0.68792349	0.31207654	0.95046586	0.049534149	1.0071199	0.45688006	357.29404	0.96267676	0.18508556	2.9017501	2.3831723	1.2483785	332.85938
0	O=C1N(OC(=O)CCCNC(=O)CCCCC(=O)NCCCC(=O)ON2C(=O)CCC2=O)C(=O)CC1	144.5	23	0.47826087	0.91666669	12	4.4276752	9.9751225	6126	45	0	66	112.39651	1.7029775	30	19	0.28358209	0	67	8	19	0.28358209	59	0	19.876406	13.899495	11.836351	7.3284273	1	510.5	36	0	22	0	0	0	4	10	0	0	37	26.501425	14.518297	17.167612	7.7659864	0	0.31581879	6.2094536	170	1.396699	3.6687248	-3.6687248	0.077740923	0.097018301	215.42596	0	0	17.238026	25.899061	81.215126	0	34.805252	0	0	11.804719	0	108.53537	0.27378201	0.56396502	0.31385294	0.21972889	0.43603495	0.68614709	0.21630608	279.27396	155.41911	108.80915	215.92334	339.77817	107.11418	3.6760001	-3.6659999	3.6760001	-3.6659999	0.077529922	0.097108565	0.56396502	0.31385294	0.21972889	0.43603495	0.68614709	0.21630608	279.27396	155.41911	108.80915	215.92334	339.77817	107.11418	0.077529922	0.097108565	32.213295	17.560764	12.610909	26.083811	14.12893	10.101136	10.237121	71.143791	46.932209	12.418454	8	0	0	2	14	108.53537	0	0	11.365152	230.30095	118.9189	0	-0.44600001	36.0215	58.520924	213.33525	36.879158	0	0	0	0	226.42087	0	11.73134	213.33525	11.477293	36.0215	0	0	226.42087	83.922783	0	185.56	0.82283098	495.1973	620.41901	-1.352	5.0269413	-314.83487	-2290.6833	-313.0947	-10.12934	10.12934	-0.08664	44.654682	21.397732	-6.4914136	18.736044	0.13454196	-14.535695	-0.097443014	2.0370498	0.80735213	2.4467585	25.227457	4.4502649	-316.04446	-2280.1946	-340.98807	-10.38073	10.38073	0.04318	0.68501699	34429.684	8.2123728	4.4997945	-288.55844	-2251.959	-344.45084	-9.6129103	9.6129103	-0.27553999	888.38531	614.63031	273.755	568.39294	319.99234	2259.3811	1003.5859	340.87531	1255.7952	0.69185102	0.30814895	0.63980454	0.36019546	2.5432444	1.1296741	539.7655	1.1298544	0.016795104	7.7289624	1.6837007	1.001642	451.82812
0	S=C(N[S+2]([O-])([O-])c1ccccc1)Nc1ccccc1	144.5	11	0.45454547	0.83333331	6	3.2144651	8.181181	762	25	12	31	56.454819	1.8211232	12	5	0.15625	12	32	1	5	0.15625	19	0	11.539489	7.2735028	7.4084845	3.8213673	0	292.383	19	0	13	0	0	0	2	2	0	2	20	13.717332	8.8031187	9.0773172	5.6329932	0	0.5023343	5.321928	94	1.7749342	1.3609911	-1.3609911	0.21998037	0.28092805	24.509808	82.657387	0	10.105608	0	4.1846013	0	8.6190128	117.90541	34.546043	0	0	0	0.13689101	0.98471159	0.57031292	0.000484287	0.015288401	0.42968711	0.014804114	278.34326	161.20735	0.13689101	4.3214922	121.45741	4.1846013	1.362	-1.362	1.362	-1.362	0.21953011	0.28046989	0.98471159	0.57031292	0.000484287	0.015288401	0.42968711	0.014804114	278.34326	161.20735	0.13689101	4.3214922	121.45741	4.1846013	0.21953011	0.28046989	15.39	7.1358023	4.7950053	13.368738	6.147131	4.1038575	4.3252306	40.485516	22.054483	7.9666009	3	0	0	2	11	63.401035	0	0	13.757783	162.26955	29.971785	0	2.1338999	16.404997	66.466957	6.6407428	0	0	1.5507339	0	176.43184	0	47.948776	7.9427199	48.171688	0	17.955732	0	20.767498	176.43184	0.28452146	51.832771	90.290001	0.82581812	282.66476	354.05252	2.4649999	8.6523638	-141.84203	-867.08386	24.20034	-8.7934999	8.7934999	-1.09348	43.553459	12.443374	-3.801013	35.526939	0.00535475	-11.521347	0.54954308	2.7340965	1.0275019	-7.7058482	39.32795	9.7291431	-144.81291	-861.76331	160.85095	-8.7003498	8.7003498	-1.99252	2.505475	4148.3872	3.7667222	8.9986401	-130.38196	-834.93719	27.039619	-8.6906404	8.6906404	-1.07526	510.04111	277.33624	232.70488	505.00836	5.0327573	377.73196	316.94403	44.631355	60.787907	0.54375273	0.4562473	0.99013263	0.009867356	0.74059117	0.62140882	293.83798	1.0966076	0.055474479	4.0064306	1.4325235	0.94363546	266.625
0	O=C1CC2CCCCC2(C)C2CCC3(C)C(CCC3C(C)CCC(=O)O)C12	144.8	13	0.46153846	0.85714287	7	3.3718729	9.219614	1716	54	0	65	77.238678	1.1882873	38	8	0.11764706	0	68	2	8	0.11764706	66	0	17.505987	16.242277	11.516284	10.884429	0	374.565	27	0	24	0	0	0	0	3	0	0	30	19.396976	16.396976	12.770528	11.038477	0	0.41024774	5.9068904	154	1.5516717	1.7134784	-1.7134784	0.15150267	0.19333032	175.22191	0	8.458519	0	10.324173	14.708499	0	60.909191	73.64566	0	0	0	27.133842	7.7675405	0.8415153	0.44809619	0.092290357	0.1584847	0.55190384	0.066194348	318.23529	169.45624	34.901382	59.934055	208.7131	25.032671	1.716	-1.715	1.716	-1.715	0.15151516	0.19300291	0.8415153	0.44809619	0.092290357	0.1584847	0.55190384	0.066194348	318.23529	169.45624	34.901382	59.934055	208.7131	25.032671	0.15151516	0.19300291	20.280001	7.3562698	3.2387543	18.924694	6.8456969	3.0077906	4.7982488	69.984131	43.457867	10.75054	3	0	0	2	22	13.566921	0	0	0	275.37003	23.167019	27.133842	5.7153001	0	13.433075	47.724434	25.385227	26.464777	0	0	0	207.55246	99.978043	10.62578	47.724434	0	51.850002	0	0	207.55246	13.433075	99.978043	54.369999	0.67429429	378.16934	555.49188	5.3610001	2.1131196	-197.75902	-1848.527	-185.62759	-9.9475098	9.9475098	0.99870998	105.15363	29.770586	-2.1607339	51.270027	0.009471911	-4.7425475	0.54056066	12.919785	0.072083272	10.643203	53.430763	2.3805776	-198.36334	-1818.5659	-112.28494	-10.44974	10.44974	0.74054003	0.34976193	5668.9668	3.8903472	2.1017261	-187.05629	-1828.9889	-181.00792	-10.13261	10.13261	0.90060002	599.28186	445.55258	153.72926	498.14038	101.14149	764.56824	263.64569	291.82333	500.92255	0.74347752	0.25652248	0.83122885	0.16877115	1.2758074	0.43993604	410.78391	0.94052726	0.14088684	3.4789891	1.8425069	1.305835	398.25
0	O=C(C)C1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1	145	11	0.45454547	0.83333331	6	3.1357281	8.7567511	1072	48	0	57	65.262329	1.1449531	34	5	0.083333336	0	60	1	5	0.083333336	59	0	15.183524	14.328063	10.045459	9.5831356	1	318.50101	23	0	21	0	0	0	0	2	0	0	26	16.405413	14.405413	10.859844	9.7051439	0	0.46357921	5.7004399	136	1.5724427	1.3660567	-1.3660567	0.15358078	0.28640005	136.49236	9.1703148	8.458519	0	10.324173	0	0	97.059494	37.495354	0	0	0	13.566921	7.7675405	0.90117013	0.48664513	0.066600539	0.098829873	0.51335484	0.032229334	288.67603	155.88931	21.334461	31.658634	164.44536	10.324173	1.3710001	-1.364	1.3710001	-1.364	0.15317287	0.28665689	0.90117013	0.48664513	0.066600539	0.098829873	0.51335484	0.032229334	288.67603	155.88931	21.334461	31.658634	164.44536	10.324173	0.15317287	0.28665689	16.467455	5.5	2.2892821	15.81243	5.2711072	2.1908307	3.6238701	61.234962	38.127037	9.2511549	2	0	0	1	20	13.566921	0	0	0	250.00302	8.458519	13.566921	4.5952001	25.385227	5.6876111	30.330866	0	22.05398	0	0	0	169.81564	99.978043	9.1904802	23.862217	25.385227	22.05398	6.4686494	0	169.81564	5.6876111	99.978043	37.299999	0.6621291	320.33469	481.02551	4.4330001	2.5472109	-164.80956	-1434.4774	-142.946	-10.24003	10.24003	0.92043	238.17223	129.30563	-0.92412519	65.916191	0.059111316	-2.7428281	0.09777303	21.544029	0.079835266	21.544237	66.781364	2.508647	-165.32304	-1407.8969	-87.314461	-10.57028	10.57028	0.73223001	0.4428823	4606.3203	3.8029592	2.4520795	-156.21461	-1416.6929	-133.70998	-10.53642	10.53642	0.82135999	550.98505	411.79117	139.19385	474.99701	75.988037	564.56573	189.86041	272.59732	374.70529	0.74737275	0.25262728	0.86208695	0.13791306	1.024648	0.3445836	364.17197	0.91400158	0.13970229	3.4045923	1.5306431	1.2725266	348.46875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[N+]C(c1ccccc1)=C([N+])c1ccccc1	145	9	0.55555558	1.25	4	2.7336755	9.3105812	1264	72	24	70	131.42792	1.8775417	22	12	0.16901408	24	71	7	13	0.18309858	40	0	23.973806	14.082904	12.567619	7.8807683	0	670.50397	48	0	26	0	0	0	8	14	0	0	49	36.291801	16.827698	22.469917	11.232313	2	0.25379547	6.6147099	234	0.0000000116	7.0071249	-5.0071249	0.050086323	0.069779977	4.4170794	132.90323	0	13.399102	37.565384	13.399102	78.512283	49.019615	73.529427	0	0	0	203.58629	17.745949	0.43787584	0.55102342	0.35465509	0.56212413	0.44897661	0.20746908	273.26843	343.88129	221.33224	350.80902	280.19617	129.47678	7.0100002	-5.0040002	7.0100002	-5.0040002	0.050071325	0.069744207	0.43787584	0.55102342	0.35465509	0.56212413	0.44897661	0.20746908	273.26843	343.88129	221.33224	350.80902	280.19617	129.47678	0.050071325	0.069744207	44.161598	21.507786	13.494898	30.660728	14.807807	9.2372208	9.4587116	80.457443	28.946554	15.557603	2	0	2	2	22	0	0	35.484978	35.484978	249.90421	274.09973	27.133842	3.2298	116.56483	42.513699	0	305.61005	6.37115	0	0	252.51808	0	27.027342	16.161421	42.513699	50.770454	371.40442	16.858006	22.05398	247.00458	0	0	370.66	0.90351212	624.07745	742.10846	6.3940001	106.53399	-422.12173	-3303.689	459.79544	-12.9436	12.9436	-8.5078497	161.46176	22.452181	-4.2625566	96.026459	0.085451126	-232.37877	4.8526688	9.3110733	14.248587	28.733929	100.28902	105.93636	-423.21545	-3288.1382	548.20862	-12.87711	12.87711	-8.7000303	23.33799	55718.934	9.1159248	106.24886	-381.28851	-3240.1841	375.47119	-13.00847	13.00847	-9.0432301	1083.3492	506.41946	576.92981	437.62744	645.7218	3550.0002	2886.9568	70.510353	663.04358	0.46745723	0.53254277	0.40395784	0.59604216	3.2768753	2.664844	642.0072	1.237806	0.015295926	9.2495337	1.9010555	1.1439518	541.6875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N(=Cc1ccccc1)c1cc2NC(Cc2cc1C=Cc1ccccc1)c1ccccc1	145	14	0.71428573	2.5	4	3.5819824	9.9380455	3285	70	30	74	120.33156	1.6261021	27	9	0.11538462	30	78	5	11	0.14102565	43	0	24.671721	19.486162	14.301641	11.291287	0	629.62897	47	0	35	0	0	0	5	7	0	0	51	33.337925	23.19166	22.689581	15.923384	0	0.26991972	6.6724253	242	0.0000000107	3.5827765	-3.5827765	0.087554835	0.097521305	37.330738	141.39734	8.6190128	0	18.782692	6.6995511	13.399102	42.04528	208.33337	0	0	0	107.61261	7.7675405	0.73941755	0.61784911	0.19490311	0.26058248	0.38215086	0.065679364	437.72574	365.75879	115.38015	154.26149	226.22844	38.881344	3.5810001	-3.5799999	3.5810001	-3.5799999	0.087685004	0.097486034	0.73941755	0.61784911	0.19490311	0.26058248	0.38215086	0.065679364	437.72574	365.75879	115.38015	154.26149	226.22844	38.881344	0.087685004	0.097486034	38.236065	19.010204	10.994568	26.209328	12.915381	7.4226155	7.2022009	90.717407	35.264587	17.348598	2	0	0	2	32	5.6825762	0	0	5.6825762	397.91275	143.74942	13.566921	8.52917	25.385227	39.267601	17.214357	152.80502	15.927875	35.653934	0	335.22049	39.268337	19.027166	18.019871	21.256849	42.170757	152.80502	25.153271	31.794489	354.0889	35.286369	17.214357	182.08	0.77638334	591.98724	810.97699	9.2110004	0.6167382	-351.9975	-3351.9185	153.60722	-8.2280197	8.2280197	-2.4592199	143.09402	25.150061	-17.983946	79.258835	0.11543728	-5.5764918	2.5333853	9.6727495	5.0430937	26.363554	97.242783	0.86137098	-352.65189	-3297.1567	172.48666	-8.4250898	8.4250898	-2.57742	0.47039354	21601.322	5.8573046	1.11411	-321.68909	-3298.0522	94.317223	-8.3242102	8.3242102	-2.4493301	888.84045	453.96704	434.87344	670.633	218.2075	1625.656	1556.8469	19.093605	68.809074	0.51074076	0.48925927	0.75450319	0.24549681	1.8289626	1.7515482	646.58093	1.0941744	0.059717547	5.3035359	2.5673754	1.2960343	575.4375
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(OCC)C1(C)c2ccccc2N=C1C	145	8	0.5	1	4	2.6233783	8.7377911	803	53	12	50	89.894211	1.7978842	18	10	0.19607843	12	51	5	10	0.19607843	34	0	17.173264	11.671208	9.0731668	5.9391575	1	446.37198	32	0	19	0	0	0	4	9	0	0	33	24.214813	13.068549	14.94352	7.5999722	0	0.3448742	6.044394	162	0.0000000106	3.0525255	-3.0525255	0.10276389	0.11446163	45.088024	92.367844	0	0	18.782692	21.408051	13.399102	70.706474	36.764713	0	0	0	121.04264	10.271297	0.56982195	0.55553281	0.30550143	0.43017802	0.44446722	0.12467659	244.92706	238.78513	131.31393	184.90378	191.04572	53.589844	3.052	-3.0510001	3.052	-3.0510001	0.10288335	0.11438873	0.56982195	0.55553281	0.30550143	0.43017802	0.44446722	0.12467659	244.92706	238.78513	131.31393	184.90378	191.04572	53.589844	0.10288335	0.11438873	28.23875	12.109375	6.3720703	20.482376	8.6854477	4.5343375	5.5593314	57.060272	27.639727	10.691653	3	0	0	1	15	19.249496	0	0	0	219.42743	160.96167	13.566921	3.7302001	25.385227	31.75906	34.862103	173.73128	3.185575	16.78553	0	105.85911	0	116.24847	11.1266	56.118954	42.170757	152.80502	8.4290028	11.02699	105.85911	31.428471	99.978043	196.35001	0.86444467	429.83084	516.36853	4.0900002	0.9788059	-276.69925	-2067.4778	-31.817329	-9.2891598	9.2891598	-2.46492	77.63781	23.235924	-16.68618	36.251892	0.10709274	-9.9304504	1.0114634	5.575593	6.9642253	11.455848	52.938072	1.4663383	-277.5206	-2044.0052	-13.31507	-9.2725096	9.2725096	-2.56669	0.38592529	10536.521	4.8584771	1.4171866	-252.0031	-2028.2427	-87.886208	-9.4749002	9.4749002	-2.47949	682.20227	340.94696	341.25531	395.82144	286.38083	1040.5701	1041.1699	0.30835816	0.59985381	0.49977401	0.50022602	0.58021122	0.41978875	1.5253103	1.5261896	444.54071	1.1835201	0.077977337	4.5364857	1.7602497	1.2667874	377.15625
0	Sc1[nH0][nH0]c([nH0]1N=Cc1cc(OC)ccc1OC)C(F)(F)F	145	10	0.5	1	5	3.187794	8.6364193	1079	33	11	33	70.636818	2.1405096	11	8	0.23529412	11	34	1	9	0.2647059	22	0	12.390286	7.309401	6.2918472	2.2767091	1	332.306	22	0	12	0	3	0	4	2	0	1	23	16.328062	8.2151785	10.362721	3.16325	0	0.4530769	5.523562	112	1.9470356	1.9612949	-1.9612949	0.23155758	0.1773783	52.203854	76.316818	7.7810974	0	13.166624	11.190562	9.0455017	36.764713	0	45.205067	45.146946	0	0	5.0075121	0.8727417	0.43774578	0.016590577	0.12725829	0.56225419	0.11066771	263.41849	132.12424	5.0075121	38.410202	169.70445	33.402691	1.961	-1.961	1.961	-1.961	0.23151453	0.17746048	0.8727417	0.43774578	0.016590577	0.12725829	0.56225419	0.11066771	263.41849	132.12424	5.0075121	38.410202	169.70445	33.402691	0.23151453	0.17746048	18.340265	7.7134986	4.5211182	14.676631	6.102623	3.5474205	4.0711794	39.029724	25.046276	7.6686811	3	0	0	0	12	28.263119	0	0	0	217.40631	46.281738	0	2.5685	21.999775	35.102585	17.214357	0	5.513495	134.23093	7.7595162	52.929554	0	55.367195	7.4931998	0	118.64571	8.4525948	16.000351	0	52.929554	0	134.0892	100.33	0.9275707	301.8287	358.25409	3.3857601	9.5655012	-208.26617	-1229.9139	-75.636726	-9.0737104	9.0737104	-1.19426	66.114464	17.326057	3.310452	37.749966	0.12170407	-6.6769996	1.3701118	2.3962731	0.3163172	7.1503496	34.43951	9.558835	-209.36757	-1228.2745	-120.40216	-9.0517998	9.0517998	-1.26167	1.1128408	4541.4619	3.6968238	9.3792086	-187.85257	-1187.1964	-101.55963	-9.2264099	9.2264099	-1.47284	533.70959	290.3562	243.35342	499.79593	33.913681	569.38849	477.21606	47.002777	92.172447	0.54403406	0.45596597	0.93645668	0.06354332	1.0668508	0.89414924	307.9877	1.258288	0.091874242	3.230536	2.2012391	0.97920018	264.09375
0	O=C(O)C1CC=C(OC1(C)C)C(C)(c1ccccc1)c1ccccc1	145	10	0.5	1	5	3.1260185	9.0378904	1350	45	12	49	62.219299	1.2697816	24	8	0.15686275	12	51	2	8	0.15686275	37	0	14.89902	13.63531	8.5898685	7.7538891	0	336.431	25	0	22	0	0	0	0	3	0	0	27	18.07914	15.372033	11.854026	9.9375238	0	0.42433795	5.7548876	134	1.8409461	1.786689	-1.786689	0.14874937	0.19107422	51.184631	55.377766	0	0	10.324173	14.708499	0	69.361427	134.80394	0	0	0	13.566921	10.271297	0.86409605	0.63405019	0.066291176	0.13590398	0.36594984	0.069612809	310.72775	228.00359	23.838217	48.870888	131.59506	25.032671	1.791	-1.785	1.791	-1.785	0.14852038	0.19103642	0.86409605	0.63405019	0.066291176	0.13590398	0.36594984	0.069612809	310.72775	228.00359	23.838217	48.870888	131.59506	25.032671	0.14852038	0.19103642	19.753086	7.9349999	3.9835391	15.025299	5.9619498	2.9654634	3.5832033	57.129032	29.110968	9.9506083	2	0	0	2	20	0	0	0	0	284.55292	25.670774	27.133842	4.7761998	0	7.7454643	34.862103	25.385227	10.781946	5.2434282	0	194.07503	18.868406	99.978043	9.8327799	34.862103	0	29.796022	11.614578	0	212.94344	7.7454643	99.978043	46.529999	0.68841994	359.59866	488.70026	5.5510001	4.1687655	-178.12172	-1436.4779	-65.358131	-9.3830404	9.3830404	0.25101	77.481094	12.272045	-1.6695007	56.953373	0.034862015	-0.86610758	0.32800761	12.150155	0.23511405	-4.2573495	58.622875	4.1360483	-178.5314	-1417.0945	-38.575878	-9.3121405	9.3121405	0.014	0.64844	4520.3643	3.6655464	4.0678635	-167.25215	-1414.6838	-71.28968	-9.5458803	9.5458803	0.093659997	573.92047	339.23038	234.69006	498.13455	75.785889	607.56158	418.92178	104.54031	188.63985	0.5910756	0.4089244	0.86795056	0.13204947	1.0586164	0.72993004	373.55078	0.95734221	0.22649007	2.9257584	2.1368523	1.3923968	351.42188
0	O=C(Cc1ccc(N)cc1)c1ccc(N)cc1	145	11	0.45454547	0.83333331	6	3.1552939	7.8396015	572	22	12	31	44.974148	1.450779	14	5	0.15625	12	32	1	5	0.15625	19	0	9.3888578	7.8259091	5.3813157	4.5998411	0	226.27899	17	0	14	0	0	0	2	1	0	0	18	12.250712	9.2507124	8.1478672	6.4158163	0	0.54234898	5.1699252	84	1.7222288	1.3236008	-1.3236008	0.12649682	0.228358	32.839725	34.123089	34.476051	8.458519	0	0	0	75.737961	24.509808	0	0	0	13.566921	13.302238	0.88663489	0.53632593	0.11336514	0.11336514	0.46367404	0	210.14516	127.11693	26.86916	26.86916	109.89738	0	1.321	-1.324	1.321	-1.324	0.12641938	0.22809668	0.88663489	0.53632593	0.11336514	0.11336514	0.46367404	0	210.14516	127.11693	26.86916	26.86916	109.89738	0	0.12641938	0.22809668	13.432098	6.25	4	9.3428564	4.2385535	2.6580963	2.3294234	36.9771	14.942898	6.8337893	1	0	0	2	11	13.566921	0	0	35.484978	146.69353	21.857622	0	2.27637	65.794373	5.6876111	0	0	30.233366	18.868406	0	141.14548	0	5.513495	6.9743299	23.862217	0	0	6.37115	5.513495	225.80826	5.6876111	0	69.110001	0.70006931	237.01431	323.22369	2.165	2.7275891	-117.91634	-694.88245	9.7457399	-8.3296499	8.3296499	-0.12529001	65.322411	10.367332	-0.65794611	35.8209	0.004237123	-2.1727409	0.60767263	3.3658855	0.17267893	15.156384	36.478844	2.3799624	-118.11291	-690.13373	16.158279	-8.6630001	8.6630001	-0.41121	0.53599137	3267.8528	3.8002234	3.5876017	-108.07272	-677.70233	8.1029596	-8.4525099	8.4525099	-0.30845001	465.80807	296.00903	169.79904	421.59229	44.215767	391.02792	224.81393	126.20998	166.21399	0.63547421	0.36452577	0.90507728	0.094922721	0.83946145	0.4826321	265.52386	0.96468532	0.057383522	3.9693007	1.059659	0.95084035	234.5625
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1c[nH0]ccc1	145	14	0.5	1	7	3.5267775	9.9094143	3114	78	6	39	69.731209	1.7879797	5	10	0.25641027	6	39	1	10	0.25641027	32	0	15.090259	7.309401	7.677237	3.2440169	0	540.17297	34	0	14	0	17	0	2	1	0	0	34	27.397341	7.9831276	14.749019	3.8551717	0	0.32275695	6.0874629	188	3.4668634	4.0916324	-4.0916324	0.11250684	0.078145064	16.745916	40.507011	0	8.6190128	0	0	37.627407	24.509808	0	0	202.44681	0	19.249496	0.13689101	0.83703005	0.70415431	0.055414639	0.16296996	0.29584569	0.10755532	292.82855	246.343	19.386389	57.013794	103.49934	37.627407	4.0910001	-4.0929999	4.0910001	-4.0929999	0.11244194	0.078182265	0.83703005	0.70415431	0.055414639	0.16296996	0.29584569	0.10755532	292.82855	246.343	19.386389	57.013794	103.49934	37.627407	0.11244194	0.078182265	32.029411	9.3866663	4.8382869	26.297535	7.6583633	3.9299617	5.9234138	40.444965	28.855036	7.0856895	2	0	0	1	29	19.249496	0	0	5.6825762	299.34067	19.649082	0	6.0295	0	60.583092	23.862217	0	0	0	0	69.71508	0	257.07867	7.3550701	23.862217	271.10745	20.528027	0	20.767498	69.71508	5.2587838	0	41.990002	1.3157586	349.84235	410.54111	7.7262001	1.8638278	-470.20831	-3189.0671	-776.64557	-9.6675596	9.6675596	-1.18878	64.026749	12.397505	8.6417885	33.795547	0.017318649	-0.76669073	0.89988065	2.8698263	1.2292356	14.04667	25.153759	3.4054241	-465.99707	-3105.4077	-729.93225	-9.9016199	9.9016199	-1.82258	0.23827115	8660.7949	4.0041695	1.9981639	-426.79306	-3073.7927	-825.73828	-9.6896696	9.6896696	-1.55976	560.77606	150.70865	410.06741	513.24921	47.526875	616.54907	1678.406	259.35876	1061.8568	0.26875013	0.73124987	0.91524804	0.084751964	1.0994568	2.9930058	352.98477	1.7758808	0.04583041	3.9136996	1.8013483	0.83784634	304.17188
0	BrC(c1cccc(c1)C(Br)C(Br)C(=O)OC)C(Br)C(=O)OC	145	12	0.5	1	6	3.3126912	8.6263542	1107	35	6	36	63.511364	1.7642045	14	10	0.27777779	6	36	2	10	0.27777779	28	0	18.107639	8.6188021	9.8113012	3.6427345	1	565.87799	22	4	14	0	0	0	0	4	0	0	22	16.861443	9.4472294	10.327805	4.6329932	0	0.43949699	5.4594316	104	2.6445322	1.7704985	-1.7704985	0.15643629	0.17941634	58.526085	51.184631	0	0	0	29.416998	0	4.4170794	223.51901	0	0	0	27.133842	5.0075121	0.84579772	0.65148818	0.080513373	0.1542023	0.34851182	0.073688924	337.64682	260.07745	32.141354	61.558353	139.12772	29.416998	1.77	-1.77	1.77	-1.77	0.15649718	0.17966102	0.84579772	0.65148818	0.080513373	0.1542023	0.34851182	0.073688924	337.64682	260.07745	32.141354	61.558353	139.12772	29.416998	0.15649718	0.17966102	20.045454	9.333333	5.2631578	25.356153	11.937904	6.7860546	13.75906	49.383102	26.212898	9.8757448	2	0	0	0	16	27.133842	0	0	0	322.47614	34.424511	0	4.6226001	0	15.490929	78.284859	0	6.37115	70.767738	0	70.572739	8.5606508	183.81638	9.9462004	69.724205	0	0	23.492453	0	70.572739	15.490929	254.58411	52.599998	1.2197381	399.20517	463.93402	5.349	1.8395505	-202.95497	-1288.1238	-122.07344	-9.9439697	9.9439697	-0.47183001	59.796093	15.384928	-0.9310258	34.887081	0.20178033	-1.916275	0.9356488	3.1767519	0.55751938	5.2099004	35.818108	2.1866088	-202.39832	-1282.6385	-119.62037	-9.9597902	9.9597902	-0.74195999	0.2238299	7709.0962	3.6909683	1.5679866	-193.5685	-1290.8168	-131.17004	-10.02945	10.02945	-1.11735	578.74524	236.86531	341.87991	513.23859	65.506607	419.25159	605.12744	105.0146	185.87584	0.40927389	0.59072608	0.88681269	0.11318729	0.72441483	1.0455852	387.38934	1.5706562	0.16900235	3.0033603	1.7883435	1.2346783	360.28125
0	O=C(NC1CCCCC1)c1ccccc1	145	9	0.44444445	0.80000001	5	2.9336774	7.487884	394	18	6	32	42.407413	1.3252317	17	3	0.090909094	6	33	1	3	0.090909094	26	0	8.9078836	7.9996357	5.7199793	4.97718	0	203.28499	15	0	13	0	0	0	1	1	0	0	16	10.510225	8.8031187	7.3601732	5.9663267	0	0.59002918	5	72	1.7259237	1.1200463	-1.1200463	0.22521305	0.31184334	48.008362	25.592316	0	8.6190128	0	12.949531	0	41.912434	62.868652	0	0	0	13.566921	0.13689101	0.87525004	0.55456406	0.064140171	0.12474996	0.44543594	0.060609788	187.00078	118.4849	13.703812	26.653343	95.16922	12.949531	1.122	-1.12	1.122	-1.12	0.22459893	0.31160715	0.87525004	0.55456406	0.064140171	0.12474996	0.44543594	0.060609788	187.00078	118.4849	13.703812	26.653343	95.16922	12.949531	0.22459893	0.31160715	11.484375	5.915	3.5	9.076623	4.5893908	2.674763	2.7770779	36.117481	20.202518	6.2205272	1	0	0	1	12	13.566921	0	0	5.6825762	166.99304	12.949531	0	2.7491	18.01075	5.2587838	3.9819686	0	27.047791	0	0	88.215919	94.342026	0	6.0781202	23.862217	0	18.01075	7.1675434	0	182.55795	5.2587838	0	29.1	0.66992575	213.65411	303.44406	3.184	3.0582879	-105.22669	-642.54785	-34.899609	-9.7789497	9.7789497	-0.16143	27.517895	5.4744477	-0.21946058	27.89776	0.000435697	-1.3432938	0.82821077	2.7511415	0.95713782	-9.4341011	28.11722	2.9814031	-105.48702	-636.67023	-23.502131	-9.6640196	9.6640196	-0.32692	0.43512774	2156.0161	3.2566669	2.9768074	-97.950089	-630.0127	-31.61408	-9.4669199	9.4669199	-0.28839001	434.53543	299.85324	134.68219	409.98721	24.548214	336.43533	150.84406	165.17104	185.59126	0.69005471	0.30994526	0.94350702	0.056493007	0.77424145	0.34713867	246.3031	0.90745902	0.090081364	3.3463652	1.1520334	1.0043633	224.01562
0	O=C(O)CCCNC(=O)CCCCC(=O)NCCCC(=O)O	145	17	0.47058824	0.8888889	9	3.9061418	8.5528822	1551	21	0	46	73.232002	1.5920001	24	17	0.37777779	0	45	4	17	0.37777779	41	0	12.598488	9.0710678	7.3850307	4.9142137	0	316.354	22	0	14	0	0	0	2	6	0	0	21	16.794682	9.3804693	10.413591	5.1329932	0	0.42561889	5.3923173	90	3.3571677	2.5925965	-2.5925965	0.10014874	0.13728842	146.49762	0	0	17.238026	46.547409	29.416998	0	34.805252	0	0	0	0	54.267685	15.808863	0.57617921	0.30437413	0.20336691	0.42382079	0.6956259	0.22045387	198.54091	104.8818	70.076546	146.04095	239.70006	75.964409	2.598	-2.592	2.598	-2.592	0.10007698	0.13734567	0.57617921	0.30437413	0.20336691	0.42382079	0.6956259	0.22045387	198.54091	104.8818	70.076546	146.04095	239.70006	75.964409	0.10007698	0.13734567	22	14.583333	17.233561	18.490776	12.1495	14.265832	10.211531	47.655033	31.388968	8.0816698	6	0	0	6	10	27.133842	0	0	11.365152	167.06697	55.316059	54.267685	0.50880003	36.0215	26.008495	95.448868	87.649612	0	0	0	0	150.94725	0	7.8227	95.448868	0	86.791954	0	0	150.94725	62.887653	0	132.8	0.77114648	344.58185	410.23853	-0.32600001	1.4371043	-193.51617	-1174.0419	-299.40875	-10.18074	10.18074	0.89905	3.4577081	4.2456837	-5.7572746	14.750326	0.017057924	-13.218955	0.17052844	1.6073712	0.57936949	-17.33326	20.507601	1.8478488	-194.28209	-1157.3676	-274.23972	-10.48321	10.48321	0.81237	0.42017257	11214.091	5.9538155	1.5471901	-178.5847	-1150.9675	-293.46964	-9.76472	9.76472	0.89371002	626.30408	446.80716	179.49692	359.89822	266.40585	1160.8051	465.25598	267.31024	695.54901	0.71340293	0.28659707	0.57463819	0.42536184	1.8534209	0.7428596	368.42316	1.0443957	0.027033677	5.560823	1.0941809	0.9143061	302.90625
0	O=C(OC)CCC(N1CC=CC1)COC	145	8	0.5	1	4	2.888957	7.5089455	403	16	0	34	49.454479	1.4545435	19	9	0.2647059	0	34	2	9	0.2647059	32	0	9.4395428	7.7675848	5.2239542	2.8198798	1	213.27699	15	0	11	0	0	0	1	3	0	0	15	11.096012	8.1044483	7.2743869	3.2247448	0	0.56650949	4.9068904	66	2.2904344	1.4267054	-1.4267054	0.18361001	0.26735166	126.61572	57.605152	0	0	0	14.708499	0	8.701313	24.509808	0	0	0	13.566921	5.0075121	0.86724788	0.20655155	0.074085869	0.13275211	0.79344845	0.058666229	217.43199	51.785553	18.574432	33.282932	198.92937	14.708499	1.4299999	-1.427	1.4299999	-1.427	0.18321678	0.2669937	0.86724788	0.20655155	0.074085869	0.13275211	0.79344845	0.058666229	217.43199	51.785553	18.574432	33.282932	198.92937	14.708499	0.18321678	0.2669937	13.066667	7.3024693	4.5714288	11.592663	6.4194088	3.9885287	4.9612026	35.535069	27.540934	5.9101033	3	0	0	0	10	16.070677	0	0	0	203.90787	17.212255	0	0.82639998	0	10.869778	49.84396	57.805416	0	70.767738	0	35.286369	37.736813	0	5.7627001	45.861992	3.1243138	0	3.9819686	0	73.023178	65.55088	70.767738	38.77	0.70336509	250.71492	303.22375	0.79699999	3.1604643	-123.07041	-742.612	-110.15423	-8.9334097	8.9334097	1.01838	27.624342	16.181787	-0.44553661	15.425391	0.004172248	-2.8426728	0.53737867	2.0556078	0.21309094	-6.5799937	15.870928	3.0930619	-123.5619	-734.43829	-102.0498	-9.5253401	9.5253401	0.73878002	0.52669954	1957.3041	3.0294037	3.125016	-114.46346	-728.3371	-114.0298	-8.8689003	8.8689003	0.86508	461.58945	381.90744	79.682014	419.97006	41.61937	546.12762	113.70624	302.2254	432.42139	0.8273747	0.1726253	0.90983468	0.090165339	1.1831459	0.2463363	265.73523	0.96111304	0.194425	2.5491967	1.9252416	1.1240339	221.90625
0	ClC(=Cc1cc(C=C(Cl)c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	145	14	0.5	1	7	3.5296979	9.5506086	2479	47	18	44	76.804527	1.7455574	14	6	0.13043478	18	46	4	8	0.17391305	24	0	16.878111	12.082904	9.4421721	7.1307683	0	441.26999	30	0	22	2	0	0	2	4	0	0	32	21.672998	14.518297	14.363081	10.232313	0	0.37005648	6	152	1.6739001	1.8860334	-1.8860334	0.15095784	0.13696031	9.0394926	84.443459	0	0	0	13.399102	0	41.181789	181.71294	0	0	0	67.862099	0	0.79564071	0.73120826	0.17066263	0.20435929	0.26879176	0.033696663	316.37769	290.75681	67.862099	81.2612	106.88205	13.399102	1.886	-1.8839999	1.886	-1.8839999	0.15111347	0.13694267	0.79564071	0.73120826	0.17066263	0.20435929	0.26879176	0.033696663	316.37769	290.75681	67.862099	81.2612	106.88205	13.399102	0.15111347	0.13694267	24.638672	11.743802	6.75	18.590078	8.7686996	5.00279	5.4336939	57.823101	18.656898	11.582159	0	0	0	0	24	0	0	0	0	306.41254	81.2612	0	6.9768	0	14.171232	0	101.87002	12.7423	0	0	218.71942	35.286369	83.810783	12.00828	14.171232	0	101.87002	12.7423	12.514709	211.71822	35.286369	78.297287	91.639999	0.84140062	397.63889	524.44696	8.3959999	6.5362263	-236.05762	-1697.7548	110.24182	-9.7499399	9.7499399	-1.70407	99.355522	7.6882915	-7.612041	51.388153	0.069449879	-3.9614031	1.5768249	5.0809941	0.23362026	33.551807	59.000195	7.0137548	-234.70663	-1675.3304	123.84469	-9.7859898	9.7859898	-1.72995	1.4154203	8852.7783	4.4790673	6.5372057	-214.50603	-1665.356	86.15876	-9.8937597	9.8937597	-1.63748	669.54968	275.45914	394.09055	531.81683	137.73288	519.51593	742.46661	118.63142	222.95067	0.41140956	0.58859044	0.7942903	0.20570971	0.77591842	1.1089044	424.65826	1.1320057	0.036345832	4.4267826	2.2624402	0.84394765	389.8125
0	Clc1cc([N+](=O)[O-])ccc1c1ccc([N+](=O)[O-])cc1	145	11	0.45454547	0.83333331	6	3.2128141	8.1676111	750	29	12	26	49.540398	1.9053999	7	3	0.11111111	12	27	2	3	0.11111111	13	0	10.202765	6.5414519	5.5538583	3.809401	0	278.651	19	0	12	1	0	0	2	4	0	0	20	13.991199	7.8364987	8.9860706	5.432653	0	0.5023343	5.321928	96	1.8483942	1.2734737	-1.2734737	0.21402177	0.20285428	51.228157	42.433517	0	0	0	13.399102	0	38.973251	29.581947	0	0	0	67.862099	0	0.66624838	0.56028575	0.27871954	0.33375162	0.43971425	0.055032071	162.21687	136.4173	67.862099	81.2612	107.06078	13.399102	1.276	-1.273	1.276	-1.273	0.21394984	0.20267086	0.66624838	0.56028575	0.27871954	0.33375162	0.43971425	0.055032071	162.21687	136.4173	67.862099	81.2612	107.06078	13.399102	0.21394984	0.20267086	15.39	6.6352043	3.7616327	11.317499	4.788713	2.6751747	2.8524344	33.375549	10.584449	6.790803	0	0	0	0	13	0	0	0	0	157.2343	81.2612	0	3.8497	0	14.171232	0	101.87002	0	0	0	133.37405	0	44.66214	7.0536799	14.171232	0	101.87002	0	15.385252	123.50229	0	39.148643	91.639999	0.90587622	243.47807	307.60382	4.3629999	0.7786777	-160.22198	-863.6731	52.776482	-10.6062	10.6062	-1.72294	59.072735	6.7217693	-3.5354166	38.892002	0.00167238	-14.988818	1.0520092	4.8570271	0.30167651	7.5482554	42.427418	1.2674499	-159.66199	-856.35187	76.132652	-10.6446	10.6446	-1.8963799	0.20893732	4070.6191	3.8220813	0.36997432	-144.79141	-840.93732	27.99128	-10.30494	10.30494	-1.73905	453.39944	210.93582	242.46361	283.4187	169.98073	269.15411	308.65619	31.527788	39.502068	0.46523178	0.53476822	0.62509716	0.37490284	0.59363574	0.68075997	258.46759	1.2186458	0.073192149	3.3459704	1.1715581	0.90522039	228.65625
0	Brc1cc(NC(=O)C)ccc1[N+](=O)[O-]	145	8	0.5	1	4	2.801717	7.2917805	317	18	6	21	41.832294	1.9920141	7	4	0.19047619	6	21	2	4	0.19047619	13	0	8.8679705	4.7320509	4.5128937	2.2380338	0	259.05899	14	1	8	0	0	0	2	3	0	0	14	10.715178	5.4307213	6.5029078	3.0436769	0	0.59167278	4.8073549	66	2.4110172	1.2089486	-1.2089486	0.23578177	0.26992577	50.498291	19.076401	0	8.6190128	12.949531	6.6995511	0	68.134659	0	0	0	0	47.497971	0.13689101	0.68501842	0.5419609	0.2229968	0.31498158	0.4580391	0.091984786	146.32835	115.76952	47.634861	67.283943	97.842789	19.649082	1.209	-1.2079999	1.209	-1.2079999	0.235732	0.26986754	0.68501842	0.5419609	0.2229968	0.31498158	0.4580391	0.091984786	146.32835	115.76952	47.634861	67.283943	97.842789	19.649082	0.235732	0.26986754	12.071428	5.1855955	3.5918367	10.411825	4.4177618	3.0311553	3.2854974	26.403551	11.816449	5.342875	1	0	0	1	7	13.566921	0	0	5.6825762	126.73902	60.279682	0	2.3889999	0	30.35515	23.862217	50.935009	0	0	0	55.984657	0	84.793602	5.5824099	30.947832	0	50.935009	0	26.57935	52.929554	5.2587838	79.280106	74.919998	1.0442398	213.6123	248.08383	1.965	7.653995	-123.39496	-587.63934	-0.61440998	-9.7127895	9.7127895	-0.88529003	36.535885	6.2566681	-4.7700849	19.408155	0.017947299	-7.9335065	0.71026582	1.6339766	0.12295866	8.508872	24.178242	7.4182682	-123.42513	-584.89423	7.2917099	-9.7067499	9.7067499	-1.03216	1.4051445	2396.9326	3.0417852	7.4699206	-113.25154	-571.69672	-16.055441	-9.6046104	9.6046104	-1.0184799	402.33215	186.11617	216.21599	281.29559	121.03655	225.01443	261.1889	30.099825	36.174473	0.46259332	0.53740668	0.6991626	0.3008374	0.55927533	0.64918727	217.99863	1.3585526	0.022030244	2.900403	1.2960497	0.4304949	190.6875
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCc1ccc(N(C)C)cc1	145	13	0.46153846	0.85714287	7	3.5698037	8.9716797	1684	37	12	41	72.049995	1.7573168	16	9	0.21428572	12	42	3	9	0.21428572	27	0	13.631441	9.748559	7.2601933	4.1569715	0	344.327	25	0	16	0	0	0	4	5	0	0	26	18.560114	11.120955	11.773765	5.8240647	0	0.41335541	5.7004399	124	1.8036336	2.1714497	-2.1714497	0.12816836	0.16026217	69.994003	60.907986	0	8.6190128	0	26.348633	0	73.195724	24.509808	0	0	0	81.429016	0.13689101	0.68733209	0.51941496	0.23632629	0.31266791	0.48058504	0.076341636	237.22653	179.27144	81.56591	107.91454	165.86963	26.348633	2.1670001	-2.168	2.1670001	-2.168	0.12828796	0.1605166	0.68733209	0.51941496	0.23632629	0.31266791	0.48058504	0.076341636	237.22653	179.27144	81.56591	107.91454	165.86963	26.348633	0.12828796	0.1605166	21.301775	9.7962961	6.2823148	15.301094	6.9316397	4.3951983	4.2424669	47.238689	23.601313	8.8627119	1	0	0	1	14	13.566921	0	0	5.6825762	211.23103	100.91028	0	2.7653999	21.135065	19.430016	0	101.87002	30.233366	65.794373	0	123.50229	0	26.70982	9.1894999	38.033447	0	123.00508	6.37115	8.2702427	141.94186	5.2587838	65.794373	123.98	0.81068963	345.14108	424.73343	2.8889999	7.4443269	-203.42664	-1340.7284	37.253689	-8.4808798	8.4808798	-1.95827	72.429062	14.976893	-12.555777	45.743114	0.057394464	-11.074202	2.5298018	4.5606189	0.82398313	4.5612397	58.298889	6.1429777	-203.92715	-1329.2244	61.46954	-8.7045202	8.7045202	-1.99735	1.0269284	7142.5459	4.554503	6.9603195	-184.44308	-1308.1609	-2.18209	-8.7365904	8.7365904	-2.0030999	589.88501	312.69272	277.19229	382.23697	207.64806	677.60516	600.95294	35.500423	76.652229	0.53009099	0.46990904	0.64798558	0.35201445	1.1487072	1.0187628	352.04727	1.1134822	0.0605308	4.2680597	1.7189927	1.0500711	309.23438
0	OC(c1ccccc1)C(NCC(OC)OC)c1ccccc1	145	10	0.5	1	5	3.1503742	8.6552954	1075	31	12	45	63.277927	1.4061762	23	11	0.23913044	12	46	0	11	0.23913044	34	0	12.976371	11.21266	7.3286276	5.1402993	0	301.38599	22	0	18	0	0	0	1	3	0	0	23	15.786246	12.664926	10.75755	7.0412416	0	0.4530769	5.523562	104	1.959139	2.0344019	-2.0344019	0.10337846	0.18938716	71.718414	89.093224	8.6190128	11.154908	10.324173	0	0	4.4170794	122.54904	0	0	0	0	12.911943	0.92975521	0.42286342	0.03903392	0.070244782	0.57713658	0.031210864	307.55167	139.87807	12.911943	23.236116	190.90973	10.324173	2.0309999	-2.0320001	2.0309999	-2.0320001	0.10339734	0.1894685	0.92975521	0.42286342	0.03903392	0.070244782	0.57713658	0.031210864	307.55167	139.87807	12.911943	23.236116	190.90973	10.324173	0.10339734	0.1894685	18.340265	9.9881096	5.5514975	14.602181	7.859992	4.3317647	5.2169557	50.52224	29.635761	8.8828297	4	0	0	2	18	5.0075121	0	0	0	283.98495	0	19.249496	2.8608	43.395977	0	30.526278	18.439579	6.37115	70.767738	0	176.43184	10.450618	0	8.6615496	21.999775	25.385227	18.01075	25.34827	0	176.43184	18.439579	70.767738	50.720001	0.6903798	330.78778	436.55099	3.0569999	1.3781658	-164.31277	-1197.3341	-84.04174	-9.3399696	9.3399696	0.26811001	68.410828	7.340735	3.1842253	47.710777	0.000807544	-2.8596904	0.24773914	6.4760437	0.8325119	6.6347218	44.52655	1.4310199	-164.77135	-1184.5098	-62.281609	-9.28971	9.28971	0.063280001	0.35406139	3991.0012	3.6389778	1.4844315	-153.05655	-1176.6935	-71.765343	-9.1449099	9.1449099	0.086949997	581.62109	404.14609	177.47501	533.87512	47.745941	820.82074	360.62921	226.6711	460.19153	0.69486147	0.30513853	0.91790885	0.082091145	1.4112637	0.62004149	357.16302	0.95892137	0.1856038	2.8395271	2.534483	1.2233182	314.29688
0	O=C1N2N(C(=O)N1c1ccccc1)C1C3OC2C1c1ccccc13	145.5	11	0.45454547	0.83333331	6	3.1585157	8.8838205	1187	45	12	37	60.075634	1.6236658	13	1	0.023809524	12	42	2	1	0.023809524	28	0	12.571939	10.005553	8.0294685	5.3153839	1	319.32001	24	0	18	0	0	0	3	3	0	0	29	15.999271	11.560114	11.770857	7.1329932	0	0.47119308	5.8579812	150	1.3146472	2.0046816	-2.0046816	0.17695311	0.17180631	4.2653861	61.030144	4.9049287	9.3959408	0	0	34.881084	28.926888	85.784325	0	0	27.133842	0	2.503756	0.75072592	0.55770534	0.11450768	0.24927406	0.44229463	0.13476638	194.30762	144.34882	29.637598	64.518684	114.47749	34.881084	2.007	-2.0039999	2.007	-2.0039999	0.17688091	0.17165668	0.75072592	0.55770534	0.11450768	0.24927406	0.44229463	0.13476638	194.30762	144.34882	29.637598	64.518684	114.47749	34.881084	0.17688091	0.17165668	15.096313	5.2608695	1.8069333	10.482615	3.5899253	1.2175972	1.5679919	46.05431	22.663691	8.4479408	3	0	0	0	15	29.637598	0	0	0	177.00967	41.580635	0	2.9381001	3.1243138	15.663496	21.021679	0	6.37115	0	4.4107962	158.78867	6.4686494	50.481178	8.4087	58.724319	6.0035834	3.1243138	27.272387	2.7567475	158.78867	9.6599121	0	53.09	0.7968055	258.82629	400.75024	2.3039999	3.6094012	-176.03818	-1248.9067	92.685997	-9.2144203	9.2144203	-0.3003	114.74192	74.436852	-1.8600761	40.874744	0.069220297	-3.4204907	-0.24848074	6.501987	0.23131402	-6.8924017	42.734821	3.5798454	-176.45781	-1236.2469	24.888359	-9.2133904	9.2133904	-0.37371001	0.53902292	4748.3555	3.8561912	3.7488101	-160.32195	-1210.7041	24.09413	-9.0757999	9.0757999	-0.31274	527.80786	298.32693	229.48091	434.59464	93.213226	598.74219	459.87973	68.846031	138.86243	0.56521887	0.43478116	0.82339555	0.17660446	1.1343942	0.87130141	303.07651	1.1399196	0.045591436	4.1412568	1.2560812	0.88424736	280.125
0	ON=C1C=CC2CCC1(C)C2(C)C	145.5	5	0.40000001	0.66666669	3	2.110914	7.152936	202	26	0	30	39.666103	1.3222034	17	4	0.12903225	0	31	2	5	0.16129032	29	0	8.5406914	7.6462646	4.9294252	4.5058188	0	179.263	13	0	11	0	0	0	1	1	0	0	14	9.6902342	7.9831276	6.0210037	4.9056487	0	0.64772749	4.8073549	74	2.3396904	0.81662953	-0.81662953	0.30200043	0.32536614	59.715405	15.230323	0	0	10.324173	0	0	29.65753	68.49794	10.885262	0	0	11.166143	0	0.89541245	0.5850144	0.054342605	0.10458757	0.4149856	0.050244961	183.98645	120.20687	11.166143	21.490316	85.269897	10.324173	0.81900001	-0.81699997	0.81900001	-0.81699997	0.30158731	0.3255814	0.89541245	0.5850144	0.054342605	0.10458757	0.4149856	0.050244961	183.98645	120.20687	11.166143	21.490316	85.269897	10.324173	0.30158731	0.3255814	9.5510206	2.7448015	1.0380623	8.3064671	2.3570638	0.88188547	1.5060673	32.597481	18.584518	5.2333007	2	0	0	1	10	10.885262	0	0	0	153.66786	6.6995511	16.965525	2.8289001	0	2.7567475	25.604103	0	4.4107962	19.399862	0	35.286369	37.736813	99.978043	5.3815799	0	19.399862	30.014898	0	0	73.023178	2.7567475	99.978043	32.59	0.67451143	205.47678	265.76718	2.3599999	3.0209172	-93.872643	-594.06799	89.146049	-6.63976	6.63976	-1.26895	306.47232	179.45155	0.24758439	72.427666	0.12931059	-2.9071293	-0.41902831	47.696213	0.074466556	7.5684204	72.103722	2.0504627	-94.168007	-587.47504	96.445641	-6.9514298	6.9514298	-1.789	0.17754212	971.77136	2.3282881	4.0136333	-87.434578	-581.16516	88.614677	-7.00664	7.00664	-1.88121	373.01981	260.62228	112.39751	320.27426	52.745525	213.44965	91.828766	148.22478	121.62088	0.69868219	0.30131781	0.85859859	0.14140141	0.57222068	0.24617666	209.94681	0.93184143	0.41807288	1.9248803	1.428107	1.2445997	192.375
0	O=C1C(C(=O)OCC2(C)CCC(C)C2(C)C)C2CCC1(C)C2(C)C	145.5	10	0.5	1	5	3.1698775	8.8778992	1280	49	0	58	69.795609	1.2033726	34	11	0.18333334	0	60	2	11	0.18333334	58	0	16.492329	15.267585	9.5935888	8.6925411	1	334.5	24	0	21	0	0	0	0	3	0	0	26	18.129393	15.422285	10.883481	8.8205328	0	0.43739632	5.7004399	142	1.7010074	1.5633976	-1.5633976	0.17450114	0.20090911	136.49236	23.482065	0	8.458519	0	14.708499	0	34.805252	131.23375	0	0	0	27.133842	2.503756	0.88293564	0.51654512	0.078237034	0.11706438	0.48345491	0.038827349	334.47192	195.67659	29.637598	44.346096	183.14143	14.708499	1.569	-1.564	1.569	-1.564	0.17399618	0.20076726	0.88293564	0.51654512	0.078237034	0.11706438	0.48345491	0.038827349	334.47192	195.67659	29.637598	44.346096	183.14143	14.708499	0.17399618	0.20076726	18.781065	5.4972839	2.3333333	17.368616	5.0658293	2.1447163	3.6661017	62.036961	41.001038	9.507061	2	0	0	0	19	27.133842	0	0	0	297.77722	25.670774	0	4.6334	0	13.433075	58.724319	20.926258	13.232388	0	0	0	75.473625	233.2821	9.4354	58.724319	0	13.232388	0	0	75.473625	34.359333	233.2821	43.369999	0.67136371	378.81802	498.23959	4.743	6.785172	-178.46539	-1536.5078	-56.000149	-6.7131801	6.7131801	-2.2530999	312.43921	193.62474	0.72707433	67.262238	0.25568774	-3.8701165	1.5961449	32.870144	0.21351434	17.359636	66.429283	5.5789189	-178.93506	-1525.3914	63.732811	-10.02454	10.02454	0.47167999	1.2511901	4549.355	3.6878805	5.2932019	-168.6461	-1529.8035	-12.7008	-9.2792101	9.2792101	0.38918999	581.2218	401.32263	179.89917	516.89038	64.331444	629.67523	281.3623	221.42346	348.31293	0.69048107	0.30951896	0.88931686	0.11068312	1.0833647	0.48408765	383.81223	0.9317143	0.15845783	3.5375261	1.5492681	1.4081746	359.01562
0	o1[nH0]c2cc(OC)c(OC)cc2c1c1oc(C)cc1	145.5	10	0.5	1	5	3.0184879	8.2033873	680	29	14	32	50.591316	1.5809786	13	6	0.17647059	15	34	0	6	0.17647059	19	0	10.889607	8.8094015	5.8086824	3.5653841	0	259.26099	19	0	14	0	0	0	1	4	0	0	21	13.405413	9.8698788	9.223877	4.8601732	0	0.51875818	5.3923173	102	1.682322	1.630249	-1.630249	0.12868558	0.28018582	75.046379	44.8624	32.075111	8.458519	8.458519	0	0	55.51239	10.885262	0	0	0	0	13.413628	0.91205841	0.32089812	0.053932328	0.087941594	0.67910188	0.034009267	226.84006	79.811279	13.413628	21.872147	168.90092	8.458519	1.632	-1.628	1.632	-1.628	0.12867647	0.28071254	0.91205841	0.32089812	0.053932328	0.087941594	0.67910188	0.034009267	226.84006	79.811279	13.413628	21.872147	168.90092	8.458519	0.12867647	0.28071254	13.959184	5.7800002	2.6122448	9.977725	4.0471845	1.7997725	2.1253521	37.61631	21.87569	7.051836	1	0	0	0	8	10.885262	0	0	0	166.16783	62.405777	0	3.41342	21.999775	19.596598	0	0	5.4488211	90.009201	0	86.187477	0	43.81287	6.9552002	19.241467	41.596371	0	15.935678	15.614743	70.572739	0	104.09375	57.630001	0.77235681	248.7122	335.67517	2.1337399	3.3473649	-149.81187	-911.33801	-0.56678998	-8.25109	8.25109	-1.1259	55.271049	22.009073	2.1216278	29.086506	0.0000929	-5.617311	0.20103173	3.9707978	0.17945981	0.003549201	26.964878	2.9749413	-150.3257	-906.17358	-55.89566	-8.3500996	8.3500996	-1.10567	0.530231	2952.2283	3.3744762	3.6008573	-138.39246	-893.50177	-21.030621	-8.3431196	8.3431196	-1.2744	483.37585	336.77365	133.35408	444.39297	38.982899	549.61456	217.10043	203.41957	332.51416	0.69671178	0.27588069	0.91935283	0.080647178	1.1370336	0.44913378	276.28275	1.0433694	0.012880378	3.4303439	1.9389967	0.38931575	248.48438
0	O=C(C)C(=Cc1oc(cc1)c1ccccc1OC)C(=O)C	145.5	10	0.5	1	5	3.2249341	8.482789	979	30	11	37	51.262905	1.385484	16	8	0.21052632	11	38	3	9	0.23684211	24	0	12.174445	10.541451	6.4942532	5.0653839	1	284.311	21	0	17	0	0	0	0	4	0	0	22	15.405413	11.991199	10.024076	6.9375238	0	0.46827638	5.4594316	104	1.8829727	1.6259177	-1.6259177	0.10059083	0.28004214	52.798512	53.320919	16.917038	16.917038	0	0	0	98.769875	24.509808	0	0	0	27.133842	5.0075121	0.89118439	0.52618289	0.10881559	0.10881559	0.47381711	0	263.23318	155.42104	32.141354	32.141354	139.95351	0	1.628	-1.625	1.628	-1.625	0.1007371	0.28	0.89118439	0.52618289	0.10881559	0.10881559	0.47381711	0	263.23318	155.42104	32.141354	32.141354	139.95351	0	0.1007371	0.28	17.355371	8.0222225	4.4875345	12.044036	5.4558854	3.0047431	3.1290896	43.796688	23.239311	8.0823345	2	0	0	0	12	27.133842	0	0	0	209.55186	47.30011	0	3.5165999	10.999887	11.375222	47.724434	0	5.4488211	48.07679	0	114.4935	17.643185	71.895454	8.0035	57.231777	10.999887	0	13.877824	8.6343956	105.85911	29.018406	102.0359	56.509998	0.72961968	295.37454	389.67014	2.51	5.8153739	-159.39058	-1017.8735	-59.434429	-8.5221901	8.5221901	-0.95476002	57.37595	14.03645	-4.523437	29.497921	0.066986874	-2.2238748	0.55903178	3.4175494	0.39314714	9.7980118	34.021358	5.8901362	-159.85274	-1008.8825	-77.4813	-8.5394697	8.5394697	-0.94645	0.76976234	4394.0425	3.9312921	5.3809991	-148.87587	-1000.7979	-75.19957	-8.62745	8.62745	-1.00762	541.57678	333.61725	207.95956	482.20587	59.370945	543.12885	337.9343	125.65768	205.1946	0.61601096	0.38398904	0.89037389	0.10962608	1.0028658	0.62398219	317.15979	1.0134171	0.053480335	3.8387594	1.8758056	0.88774443	280.54688
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[nH0]1[nH0](C)c(cc1)c1ccccc1	145.5	6	0.5	1	3	2.5352242	8.3656988	599	39	17	41	76.292793	1.8607998	13	6	0.14285715	17	42	3	6	0.14285715	22	0	14.328924	9.1961527	7.5562844	4.4373927	0	387.30798	28	0	16	0	0	0	5	7	0	0	29	20.84457	10.828063	13.218122	6.357738	0	0.38060221	5.8579812	138	0.00000000966	2.6506636	-2.6506636	0.11834373	0.13181494	54.989304	81.681938	0	0	18.782692	6.6995511	13.399102	12.254904	61.274521	0	9.4210396	0	101.79314	7.7675405	0.59669477	0.52303755	0.29766771	0.40330523	0.47696245	0.10563754	219.6217	192.51115	109.56068	148.44203	175.55258	38.881344	2.6500001	-2.6489999	2.6500001	-2.6489999	0.11849057	0.13174783	0.59669477	0.52303755	0.29766771	0.40330523	0.47696245	0.10563754	219.6217	192.51115	109.56068	148.44203	175.55258	38.881344	0.11849057	0.13174783	24.271107	11.4075	6.7600002	16.47613	7.6227922	4.4667182	4.4855042	47.94231	19.95969	9.3737345	2	0	0	1	14	9.4210396	0	0	0	194.95956	137.04987	13.566921	3.5631001	25.385227	39.696426	0	152.80502	0	0	0	164.30215	0	46.410858	9.6995001	21.256849	43.824806	152.80502	5.2434282	14.212565	158.35983	0	32.897186	175.50999	0.87541097	368.06372	442.4299	3.339	1.9658751	-238.16296	-1707.1121	98.618011	-9.4172802	9.4172802	-2.26967	57.645618	10.572088	-20.032532	27.92024	0.10316087	-7.9599276	2.1218212	4.3091726	3.0083423	12.619134	47.95277	0							0.5482018	5865.3926	3.8915296	1.9369075	-214.75282	-1667.9965	29.60461	-9.6515102	9.6515102	-2.26911	560.89008	255.94167	303.56165	320.75562	240.13443	678.24542	804.13477	47.619965	125.88935	0.45631346	0.54121417	0.57186902	0.42813101	1.2092307	1.4336764	379.80215	1.1922901	0.14173651	3.4533005	1.6612424	1.3000954	324.84375
0	Clc1[nH0]c(c[nH0]c1C(C)(C)C)C(=O)Nc1c(C)cccc1C	145.5	11	0.45454547	0.83333331	6	3.2927732	8.6122637	1099	35	12	42	65.797012	1.5665956	20	9	0.20930232	12	43	1	9	0.20930232	30	0	14.24597	11.309402	7.4827824	5.282692	0	317.82001	22	0	17	1	0	0	3	1	0	0	23	16.491199	12.369879	10.197396	6.5014539	0	0.4530769	5.523562	114	1.9061915	1.594671	-1.594671	0.17320152	0.20090981	70.680344	40.507011	6.6995511	17.62977	0	12.949531	0	41.912434	122.58969	0	0	5.6825762	19.249496	0.13689101	0.88753164	0.56079936	0.074160352	0.11246835	0.43920067	0.038307995	300.0188	189.57109	25.068964	38.018494	148.4662	12.949531	1.597	-1.597	1.597	-1.597	0.17282404	0.20037571	0.88753164	0.56079936	0.074160352	0.11246835	0.43920067	0.038307995	300.0188	189.57109	25.068964	38.018494	148.4662	12.949531	0.17282404	0.20037571	18.340265	7.2664361	4.5211182	14.771034	5.7878757	3.5723429	3.8860414	49.537861	26.542139	8.9939251	3	0	0	1	13	24.932074	0	0	5.6825762	248.76627	42.058941	0	4.3229399	0	56.840595	0	0	35.746861	0	0	73.215691	0	208.53546	8.99512	23.862217	33.57106	0	11.884645	23.839277	70.143913	5.2587838	205.77872	54.880001	0.73891211	338.03729	430.1188	3.5975299	3.8258779	-163.32207	-1137.6069	24.89633	-9.0120697	9.0120697	-0.97781998	87.850624	10.2934	3.4657183	53.319267	0.14815396	-0.90510869	1.6745321	6.9351759	1.0857183	15.480097	49.85355	3.3457127	-162.81244	-1128.3572	10.9352	-9.4012003	9.4012003	-1.20105	0.60507566	5155.7075	4.0276666	3.422358	-148.29475	-1112.2277	-6.8966298	-9.0763597	9.0763597	-1.0106	565.72925	336.97202	228.75722	525.57251	40.156738	538.14435	365.32526	108.21482	172.81906	0.59564191	0.40435812	0.92901772	0.070982255	0.95124006	0.64575994	342.84326	1.009854	0.041269381	4.1901455	1.7059337	0.85122246	314.71875
0	Brc1ccc(cc1)C(=O)c1[nH0]oc(c2ccc(Cl)cc2)c1[S+2]([O-])([O-])c1ccccc1	145.5	13	0.46153846	0.85714287	7	3.3878481	9.562767	2291	51	23	43	79.116173	1.839911	13	5	0.10869565	23	46	1	5	0.10869565	22	0	18.40836	12.005553	11.39152	6.8034182	0	502.772	30	1	22	1	0	0	1	4	0	1	33	21.302753	14.38854	14.375048	9.7491493	0	0.37824166	6.044394	162	1.5531098	2.3729308	-2.3729308	0.14212033	0.1964733	35.698841	55.45002	0	0	8.458519	19.342672	4.1846013	98.03923	127.36957	0	0	0	13.566921	37.918884	0.7913363	0.69218588	0.1287051	0.20866373	0.30781412	0.079958633	316.55765	276.89459	51.485802	83.471596	123.13465	31.985792	2.372	-2.3729999	2.372	-2.3729999	0.1420742	0.19637589	0.7913363	0.69218588	0.1287051	0.20866373	0.30781412	0.079958633	316.55765	276.89459	51.485802	83.471596	123.13465	31.985792	0.1420742	0.19637589	23.168043	9.8680553	5.0101776	19.505615	8.2562513	4.1732888	5.3681083	59.826309	25.27169	12.154757	4	0	0	0	21	56.468704	0	0	0	298.27545	36.03175	0	5.9208999	0	73.455894	6.8792672	0	29.804539	12.835588	0	244.5515	0	85.102737	11.74813	81.768028	19.596598	3.1014678	5.9423227	15.190106	229.36139	5.6876111	91.982002	77.239998	0.92945433	400.02927	540.93243	5.7880001	4.209281	-234.1778	-1747.2733	41.434551	-9.8919497	9.8919497	-1.09471	66.732643	9.6585426	-5.2044334	43.83559	0.038778234	-11.476274	-0.92247009	4.5469189	0.57022721	9.5752869	49.040024	5.2354779	-234.71783	-1723.6044	134.5723	-9.8536797	9.8536797	-1.67477	1.5652293	12164.679	4.9188638	4.4226298	-216.58723	-1703.879	34.046478	-9.8270502	9.8270502	-1.09128	668.96136	251.00345	417.95789	581.53247	87.428848	595.38019	991.81409	166.95445	396.4339	0.37521368	0.62478632	0.86930656	0.13069344	0.89000684	1.482618	428.9263	1.2664781	0.057719901	3.7410457	2.3211455	0.898785	396.98438
0	Clc1cc(NCC(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-]	145.5	11	0.45454547	0.83333331	6	3.202512	8.3506088	853	29	6	30	60.503494	2.016783	10	8	0.26666668	6	30	3	8	0.26666668	21	0	11.046724	6.0689139	5.7602944	2.7153606	1	303.65799	20	0	10	1	0	0	3	6	0	0	20	15.284093	6.7151785	9.3622799	3.415015	0	0.4689956	5.321928	94	2.6084249	2.0142269	-2.0142269	0.14684655	0.15614183	12.796158	80.74646	13.13876	0	0	28.107601	0	31.002581	29.581947	0	0	0	81.56591	2.503756	0.59856856	0.51765156	0.30084708	0.40143141	0.48234844	0.10058432	167.2659	144.65419	84.069664	112.17727	134.78897	28.107601	2.0139999	-2.013	2.0139999	-2.013	0.1469712	0.15648286	0.59856856	0.51765156	0.30084708	0.40143141	0.48234844	0.10058432	167.2659	144.65419	84.069664	112.17727	134.78897	28.107601	0.1469712	0.15648286	18.049999	8.4444447	5.3789062	14.636271	6.76649	4.2727208	4.9518089	34.559929	17.398069	6.7167153	1	0	0	1	9	13.566921	0	0	5.6825762	145.54118	105.173	0	2.1577001	0	39.927448	34.862103	141.23586	0	0	0	38.786976	0	80.744904	7.0223498	49.033337	0	101.87002	0	29.781599	35.286369	47.111301	72.474655	129.97	0.95347816	279.44318	318.474	2.1949999	8.0708694	-187.71107	-1052.1316	-56.247131	-9.9251499	9.9251499	-1.66372	54.240696	13.24568	-6.8658538	28.071445	0.03921511	-4.25528	1.4874284	2.920404	1.6809564	8.4765215	34.937298	7.3959613	-187.38885	-1042.4742	-24.292891	-10.27623	10.27623	-1.8599499	1.2379268	4594.6841	3.8898735	7.876018	-169.06256	-1026.4713	-78.694878	-9.7573404	9.7573404	-1.71515	502.08221	226.8349	275.24731	297.02121	205.06102	456.84546	554.07288	48.412434	97.227394	0.45178834	0.54821163	0.59157878	0.40842119	0.90990174	1.1035501	281.7146	1.2716995	0.01769972	3.8433113	1.5031837	0.51131529	238.78125
0	O=C(O)C(c1ccccc1)c1ccccc1	145.5	8	0.5	1	4	2.7296617	7.7256403	423	22	12	28	36.283421	1.2958364	12	4	0.13793103	12	29	1	4	0.13793103	16	0	8.706315	7.850853	5.1151237	4.6873927	0	212.248	16	0	14	0	0	0	0	2	0	0	17	11.380469	9.3804693	7.7876935	6.6329932	0	0.56510133	5.0874629	78	1.9821364	1.2550025	-1.2550025	0.21630193	0.26339641	4.2653861	42.653858	0	0	10.324173	14.708499	0	4.4170794	122.54904	0	0	0	13.566921	7.7675405	0.78948194	0.67332077	0.09686365	0.21051808	0.32667923	0.11365443	173.88536	148.30058	21.334461	46.367134	71.95192	25.032671	1.255	-1.255	1.255	-1.255	0.21593626	0.26374501	0.78948194	0.67332077	0.09686365	0.21051808	0.32667923	0.11365443	173.88536	148.30058	21.334461	46.367134	71.95192	25.032671	0.21593626	0.26374501	12.456747	6.0743804	3.25	8.4477739	4.0011735	2.0941439	2.1125631	34.245518	14.076484	6.4119501	2	0	0	2	13	0	0	0	0	164.71057	14.708499	27.133842	2.9031	0	7.7454643	23.862217	25.385227	6.37115	0	4.4107962	176.43184	0	0	6.23628	23.862217	0	25.385227	10.781946	0	176.43184	7.7454643	0	37.299999	0.7018708	220.2525	302.40323	3.316	4.530117	-112.65817	-662.67188	-36.111252	-9.6200705	9.6200705	-0.13869999	41.667183	2.6172202	0.68221563	34.52216	0.061503664	-3.6322863	0.54136306	4.3111725	0.34852383	-0.38623852	33.839947	4.3918552	-112.87636	-657.27405	-31.220221	-9.4512596	9.4512596	-0.28222001	0.67125976	1743.5535	2.8661296	4.3711801	-105.39438	-649.62061	-38.111149	-9.7430401	9.7430401	-0.25161999	424.42072	221.84782	202.57289	341.80835	82.612381	278.41901	254.22899	19.274927	24.190035	0.52270734	0.47729266	0.80535263	0.19464739	0.65599769	0.5990023	240.27986	0.97690552	0.26981002	2.5416834	1.4328481	1.3202327	217.26562
0	O=C(N)NN=C(C)CC(C)c1ccc(C)cc1	145.5	11	0.45454547	0.83333331	6	3.2310419	7.8389573	602	20	6	36	52.546074	1.4596132	19	9	0.25	6	36	2	10	0.27777779	28	0	10.52667	8.5938578	5.6392074	4.4491944	1	233.315	17	0	13	0	0	0	3	1	0	0	17	12.836499	9.4222851	7.9860711	5.514874	0	0.52255934	5.0874629	78	2.2192779	1.4748802	-1.4748802	0.2262436	0.23773557	57.884182	17.061544	0	25.857038	0	0	17.440542	48.405209	69.97583	0	9.4210396	17.442276	0	6.6511192	0.84624964	0.56228679	0.089188948	0.15375036	0.43771318	0.064561419	228.60484	151.89548	24.093395	41.533936	118.24331	17.440542	1.477	-1.476	1.477	-1.476	0.22613406	0.23780487	0.84624964	0.56228679	0.089188948	0.15375036	0.43771318	0.064561419	228.60484	151.89548	24.093395	41.533936	118.24331	17.440542	0.22613406	0.23780487	15.058824	7.4380164	5.9281664	11.552552	5.6034594	4.4015985	3.8078973	39.651066	21.728933	6.9070616	2	0	0	2	11	22.987961	0	0	27.163528	173.89345	24.140093	0	2.53282	50.785416	7.5867038	0	0	6.37115	16.663008	4.4107962	70.572739	18.868406	123.84026	7.0039101	23.862217	16.663008	17.888229	10.781946	32.897186	89.441139	7.5867038	99.978043	67.480003	0.68490851	270.13879	340.65134	2.089	5.417201	-124.31854	-781.15149	3.32845	-9.1672897	9.1672897	0.23841999	40.085789	8.862875	-4.7544727	21.985901	0.023041904	-3.7432699	0.36990938	3.0493546	0.63329923	5.7947078	26.740374	5.044898	-124.65786	-775.32831	3.54951	-9.37185	9.37185	-0.089680001	0.70705384	3174.6362	3.6887197	5.6204076	-113.31916	-762.97833	-2.2602201	-9.0592499	9.0592499	0.055029999	492.32291	310.61041	181.71251	424.66901	67.653893	458.77155	268.20767	128.89789	190.5639	0.63090789	0.36909214	0.86258227	0.13741772	0.93185091	0.54477996	289.35538	0.94861567	0.070496969	3.3480785	1.6963995	0.88895726	245.95312
0	[S+2]([O-])([O-])(OCC(O[S+2]([O-])([O-])c1ccc(C)cc1)C1OC(=O)C(OC)=C1OC)c1ccc(C)cc1	145.5	15	0.46666667	0.875	8	3.5851269	9.9250669	3404	56	12	58	96.397018	1.6620176	24	14	0.23333333	12	60	2	14	0.23333333	46	0	20.512583	13.98061	12.790809	6.1729913	0	512.55597	34	0	22	0	0	0	0	10	0	2	36	25.095648	15.560114	15.979531	8.1622686	0	0.33644459	6.1699252	178	1.7478586	3.059396	-3.059396	0.10456102	0.11335487	152.35469	68.885719	36.389015	8.458519	0	8.3692026	14.708499	90.932053	0	0	0	64.033043	25.960871	5.0075121	0.75146425	0.39135724	0.19996127	0.24853578	0.60864276	0.0485745	357.01999	185.93349	95.001427	118.07913	289.16565	23.077702	3.0610001	-3.059	3.0610001	-3.059	0.104541	0.11343576	0.75146425	0.39135724	0.19996127	0.24853578	0.60864276	0.0485745	357.01999	185.93349	95.001427	118.07913	289.16565	23.077702	0.104541	0.11343576	28.569445	12.029903	7.0715079	25.784781	10.822339	6.3472495	8.2074013	68.54303	49.726967	12.421022	7	0	0	0	19	87.490158	0	0	0	308.36349	62.162373	0	2.21264	0	104.08884	104.0563	20.926258	6.37115	84.356064	0	141.14548	0	66.652031	11.84786	170.29608	0	3.1014678	29.795305	0	141.14548	28.671722	154.58606	131.5	0.85469419	475.09912	599.69519	2.67448	1.7625918	-292.18045	-2487.0608	-302.06296	-8.9654398	8.9654398	-0.91134	59.533878	22.628588	-0.14787976	44.206799	0.04140183	-10.480949	0.55032879	3.8346753	0.6278522	-11.727915	44.354679	3.8825896	-295.60425	-2432.7017	-11.5471	-9.3660803	9.3660803	-1.8690799	0.58276331	10584.81	4.5443406	2.2271841	-272.461	-2423.6514	-302.78781	-9.16434	9.16434	-0.73969001	719.8045	471.91467	247.88983	555.74255	164.06194	1444.5309	758.29498	224.02486	686.23584	0.65561509	0.34438494	0.77207434	0.22792569	2.0068376	1.0534735	500.32416	1.1818556	0.072554074	4.8782353	1.6948057	1.3139949	433.6875
0	S(Cc1c(C)cc(C)cc1C)Cc1c(C)cc(C)cc1C	145.8	12	0.5	1	6	3.3039384	8.4676285	1012	32	12	47	52.41568	1.1152272	26	10	0.20833333	12	48	0	10	0.20833333	36	0	14.948359	13.723615	8.748559	7.0165076	0	298.49399	21	0	20	0	0	0	0	0	0	1	22	15.568549	14.861443	9.8799181	8.8799181	0	0.46827638	5.4594316	106	1.7874835	0.95811534	-0.95811534	0.065014027	0.15797791	115.19324	17.061544	0	0	0	0	0	130.15439	49.019615	0	19.760618	0	0	0	1	0.60066724	0	0	0.39933279	0	331.18939	198.93462	0	0	132.25479	0	0.96399999	-0.95899999	0.96399999	-0.95899999	0.064315356	0.15745568	1	0.60066724	0	0	0.39933279	0	331.18939	198.93462	0	0	132.25479	0	0.064315356	0.15745568	17.355371	7.5130072	4.4875345	14.778819	6.3430986	3.7639132	4.4639764	55.436619	30.703382	9.5201797	0	0	0	0	21	0	0	0	0	312.68271	0	0	6.2753201	0	0	0	0	25.4846	0	0	70.572739	0	266.64276	9.6716003	0	0	0	25.4846	0	105.03986	0	232.17563	0	0.64656651	331.18939	461.66013	6.348	1.5279548	-135.03497	-1016.038	4.5198898	-8.4122105	8.4122105	-0.10262	58.603706	2.4039946	-0.58322245	45.750713	0.01226683	-0.68099004	0.33284053	6.8002772	0.24383432	3.3036146	46.333935	1.1785152	-136.81554	-1012.4227	8.4778099	-9.1705599	9.1705599	-0.14419	0.26604429	5136.2847	4.1481719	1.8337443	-128.2601	-999.31781	0.73231	-8.8055201	8.8055201	-0.32358	592.2392	364.99323	227.24597	592.2392	0	351.85345	217.92889	137.74725	133.92458	0.61629361	0.38370642	1	0	0.59410703	0.36797443	372.16852	0.89562196	0.064096168	4.1639738	1.8784515	1.0542024	333.28125
0	[nH0]1cc[nH0]c2c1c1cccc3cccc2c13	146	6	0.33333334	0.5	4	2.4481418	7.7454724	364	29	16	24	30.736132	1.2806721	8	0	0	17	27	0	0	0	10	0	8.5132294	7.6188021	5.2849784	4.3213673	0	204.23199	16	0	14	0	0	0	2	0	0	0	19	10.53517	9.1209555	7.9494896	6.1329932	0	0.60591632	5.2479277	94	1.6972517	0.85203212	-0.85203212	0.11439025	0.29495162	40.117451	47.52219	0	0	0	0	0	2.2085397	73.529427	0	0	0	11.365152	0	0.93496066	0.49846482	0.065039329	0.065039329	0.50153518	0	163.37761	87.103119	11.365152	11.365152	87.639641	0	0.85100001	-0.85299999	0.85100001	-0.85299999	0.11398355	0.29425555	0.93496066	0.49846482	0.065039329	0.065039329	0.50153518	0	163.37761	87.103119	11.365152	11.365152	87.639641	0	0.11398355	0.29425555	9.9722996	3.75	1.3780422	6.3206091	2.2958968	0.82185608	0.90696663	32.174343	11.385656	6.2753472	2	0	0	0	12	11.365152	0	0	0	144.28413	13.399102	0	3.2772	0	33.57106	0	0	0	0	0	157.31839	0	0	6.3968	0	33.57106	0	0	17.030573	140.28783	0	0	25.780001	0.71959847	174.74275	283.81384	2.72753	1.442504	-100.35462	-590.92731	110.45474	-9.1136904	9.1136904	-1.29752	77.000664	32.735012	2.6912546	40.494568	0.0000302	-1.2001624	-1.6954609	5.4663281	0.077409633	0.000187863	37.803314	1.4067256	-100.39601	-589.74365	88.054543	-8.9572697	8.9572697	-1.27464	0.020638091	1464.5699	2.6778927	1.2689377	-91.257729	-574.97937	96.728188	-9.1292496	9.1292496	-1.4010299	386.65384	247.29414	139.35968	359.30865	27.345181	210.44731	118.87381	107.93446	91.573509	0.63957506	0.36042494	0.92927736	0.07072264	0.54427838	0.30744249	211.7971	0.98195833	0.000000181	2.5543118	1.9061495	0.001086607	207.98438
0	O=C1CCC2(C)C(CCC3C4CCC(OC(=O)C)C4(C)CCC32)C1	146	12	0.5	1	6	3.212923	8.8792534	1220	48	0	56	68.218323	1.2181844	32	5	0.084745765	0	59	2	5	0.084745765	57	0	15.475457	14.250712	10.033145	9.18507	1	332.48398	24	0	21	0	0	0	0	3	0	0	27	17.11252	14.405413	11.343008	9.3718109	0	0.44886449	5.7548876	140	1.5634104	1.4476157	-1.4476157	0.17913076	0.2152016	168.37727	9.1703148	8.458519	0	0	14.708499	0	60.909191	37.495354	0	0	0	27.133842	2.503756	0.86510968	0.38947383	0.090150535	0.1348903	0.6105262	0.044739764	284.41064	128.04214	29.637598	44.346096	200.7146	14.708499	1.449	-1.446	1.449	-1.446	0.17874396	0.21576764	0.86510968	0.38947383	0.090150535	0.1348903	0.6105262	0.044739764	284.41064	128.04214	29.637598	44.346096	200.7146	14.708499	0.17874396	0.21576764	17.415638	6.0205517	2.6441207	16.105877	5.548028	2.4303808	3.7231607	60.703377	38.814625	9.4037504	2	0	0	0	19	27.133842	0	0	0	247.79448	25.670774	0	4.5299001	0	13.433075	65.19297	0	17.643185	0	0	0	169.81564	99.978043	9.2287998	58.724319	0	17.643185	6.4686494	0	169.81564	13.433075	99.978043	43.369999	0.68646318	328.75674	484.34351	4.243	1.4004042	-177.50325	-1513.4419	-174.15968	-10.23732	10.23732	0.91473001	83.460777	15.92655	-3.7241466	40.282734	0.257036	-1.3622528	0.27959076	9.5553026	0.076386712	17.159561	44.006882	1.3204749	-178.05098	-1486.2103	-119.45471	-10.58493	10.58493	0.68267	0.38058981	4920.7905	3.8470876	1.3498304	-167.603	-1489.2296	-165.14166	-10.47852	10.47852	0.83397001	559.81213	439.3027	120.50944	485.65405	74.158096	636.54962	174.25664	318.79327	462.293	0.78473234	0.21526763	0.86753041	0.13246961	1.1370772	0.311277	363.54749	0.95877153	0.20488648	3.2654977	1.5577632	1.4781076	346.78125
0	O=C(OCC)CC=C(c1ccc(OC)cc1)C(C)(C)C(=O)OCC	146	12	0.5	1	6	3.3151577	8.9028397	1377	36	6	50	67.66111	1.3532223	26	15	0.30000001	6	50	3	16	0.31999999	41	0	15.049314	13.008072	8.0422773	6.0360575	1	334.41199	24	0	19	0	0	0	0	5	0	0	24	18.164927	14.043606	11.360939	7.2743869	0	0.41381684	5.5849624	112	2.7906249	1.9672096	-1.9672096	0.13837446	0.17685555	84.713058	98.247047	0	0	0	29.416998	0	103.91759	36.764713	0	0	0	27.133842	7.5112681	0.83476567	0.45221916	0.089359567	0.16523436	0.54778081	0.075874783	323.64243	175.32742	34.645111	64.062111	212.37711	29.416998	1.962	-1.969	1.962	-1.969	0.13863404	0.17673945	0.83476567	0.45221916	0.089359567	0.16523436	0.54778081	0.075874783	323.64243	175.32742	34.645111	64.062111	212.37711	29.416998	0.13863404	0.17673945	22.041666	10.871094	6.6824455	17.711355	8.6468287	5.2763267	6.3811274	54.786617	36.087383	9.4040041	2	0	0	0	16	27.133842	0	0	0	296.67722	45.386787	0	3.6210999	10.999887	15.490929	69.724205	41.852516	3.185575	35.383869	0	91.401497	18.868406	138.54749	9.2635002	69.724205	10.999887	0	8.4290028	3.185575	107.08433	57.343445	168.68793	61.830002	0.70418924	387.70453	474.88937	4.368	2.3577745	-190.49402	-1417.2883	-187.93604	-8.9651403	8.9651403	0.36111999	62.239941	14.832687	-2.5069273	40.673717	0.021283017	1.0326824	0.65207434	6.3674183	0.76426905	-0.30723929	43.180645	2.4184783	-191.15291	-1401.4891	-166.76781	-8.8741798	8.8741798	0.13315	0.44936877	5327.958	3.9915309	2.3990421	-178.67688	-1397.6748	-183.52094	-9.1183996	9.1183996	0.26444	628.01019	458.5795	169.43071	566.30316	61.707043	899.73297	333.60907	289.1488	566.1239	0.73021024	0.26978973	0.90174198	0.098258026	1.4326725	0.53121597	394.28326	0.97741097	0.14586522	3.5046699	2.4617226	1.3385143	342.14062
0	Nc1ccccc1C=Cc1cc(C=Cc2ccccc2)c(N)cc1N	146	14	0.5	1	7	3.5692391	8.9781227	1680	36	18	46	58.9828	1.2822348	21	7	0.14583333	18	48	2	9	0.1875	28	0	13.892304	12.160254	8.0801268	7.2141018	0	327.431	25	0	22	0	0	0	3	0	0	0	27	17.648054	14.648053	12.13103	10.398979	0	0.42433795	5.7548876	126	1.447143	1.7438595	-1.7438595	0.071070977	0.17305417	20.098654	63.980789	51.714077	0	0	0	0	45.598869	147.05885	0	0	0	0	19.953358	0.94272935	0.61024189	0.05727065	0.05727065	0.38975811	0	328.45123	212.61107	19.953358	19.953358	135.79352	0	1.743	-1.745	1.743	-1.745	0.071141712	0.1730659	0.94272935	0.61024189	0.05727065	0.05727065	0.38975811	0	328.45123	212.61107	19.953358	19.953358	135.79352	0	0.071141712	0.1730659	19.753086	9.7962961	5.7362962	13.572506	6.6163568	3.8244045	3.5920217	56.022652	20.977346	10.290879	0	0	0	3	19	0	0	0	53.22747	245.96158	20.098654	0	4.7740002	98.691559	0	0	0	12.7423	0	0	194.07503	70.572739	8.2702427	11.04192	0	0	0	12.7423	8.2702427	292.7666	70.572739	0	78.059998	0.66994232	348.4046	488.74503	5.1659999	1.9721404	-161.54712	-1181.8304	99.061241	-8.0388098	8.0388098	-0.00862	114.85399	14.197161	-1.0244627	54.899849	0.093969293	0.60275894	0.24155243	5.3980298	1.0330559	40.023426	55.924313	1.4377291	-161.71689	-1171.5187	106.73875	-8.3947096	8.3947096	-0.043570001	0.088384449	7323.9048	4.7294588	1.3295766	-148.10037	-1158.125	99.857162	-8.2019196	8.2019196	-0.19510999	640.19269	397.76389	242.42882	613.4856	26.707119	693.30243	423.03827	155.33507	270.26416	0.621319	0.378681	0.95828271	0.041717313	1.0829591	0.66079837	382.11829	0.94535047	0.032366507	4.4447436	2.2669764	0.79964018	346.35938
0	O=C1C(C=NO)=C(C)C=CC1C(C)C	146	7	0.42857143	0.75	4	2.5860977	7.3339329	292	21	0	29	42.224342	1.4560118	15	6	0.20689656	0	29	4	7	0.24137931	25	0	8.6894264	7.3867512	4.6830492	4.0207257	0	193.246	14	0	11	0	0	0	1	2	0	0	14	10.715178	8.0080719	6.5745859	4.7901292	0	0.59167278	4.8073549	66	2.6417227	1.0694097	-1.0694097	0.23060654	0.27245057	49.127785	29.542074	0	8.458519	10.324173	0	0	20.956217	62.005161	10.885262	0	0	24.733065	0	0.83772218	0.54889816	0.11448783	0.16227779	0.45110184	0.047789957	180.97502	118.5797	24.733065	35.057236	97.452553	10.324173	1.0700001	-1.069	1.0700001	-1.069	0.23084112	0.27221704	0.83772218	0.54889816	0.11448783	0.16227779	0.45110184	0.047789957	180.97502	118.5797	24.733065	35.057236	97.452553	10.324173	0.23084112	0.27221704	12.071428	5.1855955	2.75	9.2745466	3.8955343	2.0304499	2.5806651	32.065895	17.356106	5.5592179	3	0	0	1	10	24.452183	0	0	0	148.976	8.458519	16.965525	2.174	0	5.6876111	66.680672	0	8.8215923	25.771011	0	35.286369	0	99.978043	5.62958	23.862217	19.399862	34.425694	6.37115	0	35.286369	5.6876111	117.1924	49.66	0.70286506	216.03226	274.94037	2.132	3.5863583	-106.71884	-609.65747	-23.171221	-9.1233597	9.1233597	-0.76740998	32.080734	5.8220201	0.23087713	23.151798	0.064593114	-4.9221101	0.41710237	2.7410572	0.12995595	-0.11583684	22.920921	3.0682034	-107.06762	-606.16473	-26.996241	-9.4935102	9.4935102	-0.71740001	0.5603196	1537.3717	2.8205526	3.363116	-98.967804	-595.33655	-19.85541	-9.31429	9.31429	-0.86840999	406.66791	273.53946	133.12843	324.4519	82.216011	292.68723	142.3143	140.41104	150.37294	0.67263597	0.327364	0.7978301	0.20216991	0.71972054	0.34995213	231.15955	0.95829409	0.093182705	2.6566954	1.6351866	0.81097865	201.65625
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc2c(c1)ccc1ccccc12	146	7	0.42857143	0.75	4	2.5539434	8.5501442	679	47	20	43	74.378731	1.729738	13	4	0.088888891	22	45	3	4	0.088888891	20	0	15.166548	10.928204	8.4599571	6.4700847	0	407.33798	30	0	20	0	0	0	3	7	0	0	32	21.836134	13.104083	14.290602	9.2491493	0	0.37005648	6	154	0.00000000798	2.5204184	-2.5204184	0.12445926	0.13862661	0	87.778542	0	0	18.782692	6.6995511	13.399102	8.8341589	122.54904	0	0	0	101.79314	7.7675405	0.59619015	0.65544456	0.29804015	0.40380988	0.34455547	0.10576972	219.16174	240.94388	109.56068	148.44203	126.65989	38.881344	2.5190001	-2.5150001	2.5190001	-2.5150001	0.12465264	0.13876739	0.59619015	0.65544456	0.29804015	0.40380988	0.34455547	0.10576972	219.16174	240.94388	109.56068	148.44203	126.65989	38.881344	0.12465264	0.13876739	24.638672	11.227654	6.0810113	16.594267	7.4496179	3.9921596	4.120698	52.78231	17.979691	10.416289	1	0	0	1	19	0	0	0	0	210.62019	130.35031	13.566921	5.1097999	25.385227	21.256849	0	152.80502	0	0	0	222.01007	0	13.513671	10.9524	21.256849	25.385227	152.80502	5.2434282	18.562099	211.71822	0	0	157.69	0.84509492	367.60376	482.00266	5.8829999	1.1687464	-242.49841	-1900.4521	59.663559	-8.9517803	8.9517803	-2.28669	77.651817	10.702546	-17.795036	49.457249	0.076856613	-8.4543209	1.6781697	8.6581736	1.7838696	7.0788226	67.252281	1.4271717	-243.01297	-1842.8888	90.027702	-8.7821398	8.7821398	-2.5663099	0.28300056	4421.5459	3.2946525	1.4136093	-221.26762	-1870.0648	13.40117	-9.1491899	9.1491899	-2.3201699	524.04034	233.43538	290.60492	312.39346	211.64684	588.02374	730.8714	57.169548	142.84767	0.44545311	0.55454689	0.59612489	0.40387511	1.1220964	1.3946855	393.46976	1.1605071	0.51564479	2.3556526	1.9117199	1.6915566	351
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(OC)CCC(N1CCCC1)CCC(=O)OC	146	10	0.60000002	1.5	4	2.9804811	8.8896666	1084	45	6	60	105.43763	1.7572938	26	15	0.25	6	60	5	15	0.25	49	0	18.707457	12.388906	10.191824	5.6783037	1	486.43399	34	0	19	0	0	0	4	11	0	0	34	25.836134	13.112519	16.009346	6.432653	0	0.32275695	6.0874629	158	0.0000000159	3.5017626	-3.5017626	0.089580432	0.099777482	143.05547	70.716995	0	0	18.782692	36.11655	13.399102	61.189903	0	0	0	0	128.92699	12.775052	0.56697625	0.41836604	0.29219159	0.43302375	0.58163399	0.14083214	274.96237	202.89194	141.70204	210.00038	282.0708	68.298347	3.5079999	-3.5	3.5079999	-3.5	0.089509696	0.099714287	0.56697625	0.41836604	0.29219159	0.43302375	0.58163399	0.14083214	274.96237	202.89194	141.70204	210.00038	282.0708	68.298347	0.089509696	0.099714287	32.029411	16.687407	11.300818	25.596001	13.239751	8.9206753	9.9671965	63.998619	39.91938	11.374181	4	0	0	1	16	27.133842	0	0	0	257.16748	164.77483	13.566921	2.474	25.385227	39.872089	73.706177	189.68417	0	70.767738	0	35.286369	113.21043	13.513671	11.5165	90.981056	28.509541	152.80502	9.2253971	8.2702427	148.4968	52.370083	70.767738	213.53	0.85600471	484.96274	568.26093	2.9530001	3.5235796	-309.37192	-2438.5242	-189.57663	-8.9063301	8.9063301	-2.5181201	59.224857	22.666491	-20.404665	32.810844	0.091711201	-11.909903	2.6527548	5.0073981	6.6063447	-4.0043435	53.215511	4.0413985	-310.47076	-2397.2961	-142.99821	-9.32407	9.32407	-2.61924	0.32142329	13015.095	5.1726336	3.1289456	-282.90936	-2394.2671	-230.92036	-8.9837599	8.9837599	-2.4891	745.72803	459.21335	286.51465	432.6413	313.0867	1610.9204	1002.8013	172.69868	608.11914	0.61579204	0.38420799	0.58015966	0.41984034	2.1601985	1.344728	498.41989	1.1553394	0.068965264	4.4198351	2.1949048	1.1607034	421.03125
0	ClC(=Cc1ccccc1)c1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)=Cc1ccccc1	146	14	0.5	1	7	3.5160098	9.5520573	2449	47	18	44	76.804527	1.7455574	14	6	0.13043478	18	46	4	8	0.17391305	24	0	16.878111	12.082904	9.4421721	7.1307683	0	441.26999	30	0	22	2	0	0	2	4	0	0	32	21.672998	14.518297	14.363081	10.232313	0	0.37005648	6	152	1.7000997	1.9348557	-1.9348557	0.14785197	0.13350414	0	93.482948	0	0	0	13.399102	0	41.181789	181.71294	0	0	0	67.862099	0	0.79564071	0.73120826	0.17066263	0.20435929	0.26879176	0.033696663	316.37769	290.75681	67.862099	81.2612	106.88205	13.399102	1.934	-1.936	1.934	-1.936	0.14788005	0.13326447	0.79564071	0.73120826	0.17066263	0.20435929	0.26879176	0.033696663	316.37769	290.75681	67.862099	81.2612	106.88205	13.399102	0.14788005	0.13326447	24.638672	11.743802	6.75	18.590078	8.7686996	5.00279	5.4336939	57.823101	18.656898	11.582159	0	0	0	0	24	0	0	0	0	306.41254	81.2612	0	6.9768	0	14.171232	0	101.87002	12.7423	0	0	218.71942	35.286369	83.810783	12.00828	14.171232	0	101.87002	12.7423	12.514709	211.71822	35.286369	78.297287	91.639999	0.84140062	397.63889	524.44696	8.3959999	5.2062201	-236.04736	-1692.9071	133.32149	-9.7430201	9.7430201	-1.78162	99.056709	8.128624	-8.3519812	48.763794	0.052340239	-3.597384	1.4142714	4.8176284	0.19470316	35.880051	57.115776	5.3356686	-234.70346	-1673.3767	125.52553	-9.6844702	9.6844702	-2.0177	1.06757	9153.4648	4.5544987	5.5231791	-214.50069	-1658.7509	89.077751	-9.7647104	9.7647104	-1.80776	677.95746	274.73727	403.22021	542.58319	135.37428	531.34186	780.63434	128.48294	249.29245	0.40524262	0.59475738	0.80032039	0.19967961	0.78373921	1.1514503	424.9162	1.1418923	0.038098641	4.5478697	2.1739655	0.88769293	386.4375
0	ClC(Cc1cc(CC(Cl)(C(=O)OCC)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-])(C(=O)OCC)C(=O)OCC	146	14	0.5	1	7	3.5844769	10.266747	4353	67	6	64	116.66152	1.8228363	26	22	0.34375	6	64	6	22	0.34375	52	0	22.458534	14.397341	11.996439	6.8973413	1	581.35797	38	0	22	2	0	0	2	12	0	0	38	29.258783	15.275657	17.724854	7.8063908	0	0.29747224	6.2479277	184	3.4687703	3.7365315	-3.7365315	0.07853128	0.083970435	90.06588	122.77	0	0	0	72.233101	0	87.245613	59.163895	0	0	0	122.12978	10.015024	0.63738561	0.49422073	0.2344559	0.36261436	0.50577927	0.12815847	359.24539	278.55432	132.14481	204.3779	285.069	72.233101	3.7290001	-3.734	3.7290001	-3.734	0.078573346	0.084092125	0.63738561	0.49422073	0.2344559	0.36261436	0.50577927	0.12815847	359.24539	278.55432	132.14481	204.3779	285.069	72.233101	0.078573346	0.084092125	36.026318	16.444445	9.257143	31.197779	14.182711	7.9613099	11.643923	72.240616	43.271381	13.263228	4	0	0	0	20	54.267685	0	0	0	340.73871	150.11021	0	2.7955401	0	45.153088	139.44841	185.57504	6.37115	37.736813	0	35.286369	0	217.11484	13.08588	153.61964	0	101.87002	6.37115	5.513495	73.023178	114.68689	211.60135	196.84	0.898803	563.62329	646.8136	4.2880001	6.3758478	-354.51883	-3103.8008	-315.46512	-11.08762	11.08762	-1.7888499	86.439751	20.002321	-11.03097	46.866398	0.25792423	10.29052	2.2975168	7.664639	1.9263779	9.3509493	57.897366	6.8127866	-353.96686	-3040.2249	-259.3381	-11.09834	11.09834	-2.0190201	1.4806427	11919.39	4.527987	6.2432299	-324.54245	-3046.4563	-331.5972	-11.05055	11.05055	-1.86233	789.63098	434.02075	355.6102	579.49841	210.13255	1618.4634	1327.8485	78.410561	290.61493	0.54965013	0.45034987	0.73388511	0.26611489	2.0496454	1.6816064	558.31274	1.2066846	0.19087109	4.0991387	2.2877879	1.7908643	481.78125
0	s1cc[nH0]c1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	146	13	0.46153846	0.85714287	7	3.4583104	9.828352	2829	75	5	36	66.855995	1.857111	3	10	0.27777779	5	36	1	10	0.27777779	30	0	15.160303	6.1547008	8.0514402	2.3333333	0	546.20099	33	0	12	0	17	0	2	1	0	1	33	26.690235	6.5689139	14.249019	2.5386751	0	0.32984608	6.044394	184	3.4934046	4.090117	-4.090117	0.11254852	0.076935008	16.745916	21.697397	0	28.379631	0	0	37.627407	0	14.230966	0	202.44681	0	19.249496	0.13689101	0.83256572	0.69325727	0.056932636	0.16743426	0.30674273	0.11050162	283.5007	236.06416	19.386389	57.013794	104.45035	37.627407	4.0900002	-4.092	4.0900002	-4.092	0.11246943	0.076979473	0.83256572	0.69325727	0.056932636	0.16743426	0.30674273	0.11050162	283.5007	236.06416	19.386389	57.013794	104.45035	37.627407	0.11246943	0.076979473	31.030304	8.8342428	4.5	26.881878	7.6173325	3.8668945	6.2050972	38.491379	28.948622	6.8787551	2	0	0	1	28	19.249496	0	0	5.6825762	284.96936	26.116156	0	6.0910001	0	60.583092	23.862217	0	0	0	0	33.030369	0	286.10037	7.1427698	23.862217	271.10745	20.528027	0	18.511497	33.030369	5.2587838	31.277687	41.990002	1.4006326	340.5145	389.96735	7.9401999	4.6105852	-466.31854	-3146.4016	-763.94183	-9.4959803	9.4959803	-1.25876	45.01725	12.06853	8.2428064	17.399458	0.032032311	0.20125841	0.36341566	1.8214221	1.8832881	13.332394	9.1566505	4.443449	-463.59213	-3073.4148	-699.12756	-9.8547096	9.8547096	-1.9488699	0.8875128	7597.7681	3.7296388	4.1600432	-423.22299	-3009.762	-809.17126	-9.70963	9.70963	-1.70862	546.5116	141.92279	404.58878	503.24789	43.263691	580.46423	1655.5773	262.66599	1075.113	0.25968853	0.74031144	0.92083663	0.079163358	1.0621262	3.0293546	343.651	1.8956056	0.12854484	3.2942548	1.7913736	1.1810942	288.14062
0	s1cc([nH0]c1C(=NNc1ccc(OC)cc1)C#N)c1ccc(C)cc1	146	16	0.5	1	8	3.6826761	8.9567776	1745	35	17	41	66.949013	1.6329026	16	8	0.18604651	17	43	1	9	0.20930232	24	1	14.670786	11.196153	8.4812956	5.1814094	0	348.42999	25	0	19	0	0	0	4	1	0	1	27	17.648054	13.112519	12.190203	7.3264999	0	0.42433795	5.7548876	126	1.3997062	1.6950843	-1.6950843	0.10691684	0.20524709	44.493366	75.018318	20.299505	35.079182	0	0	0	69.97583	65.459122	0	31.038883	0	5.6825762	2.503756	0.97658038	0.49967071	0.023419596	0.023419596	0.50032926	0	341.3642	174.66017	8.1863317	8.1863317	174.89037	0	1.694	-1.6950001	1.694	-1.6950001	0.1068477	0.20530973	0.97658038	0.49967071	0.023419596	0.023419596	0.50032926	0	341.3642	174.66017	8.1863317	8.1863317	174.89037	0	0.1068477	0.20530973	19.753086	9.7962961	5.489603	14.169137	6.9216385	3.8348718	3.922946	52.21069	24.327312	10.171411	3	0	0	1	15	32.846104	0	0	9.4210396	253.7966	39.736542	0	4.4669042	10.999887	37.430504	0	47.661102	4.115149	52.046875	0	162.90381	0	72.603882	10.10537	0	75.507782	0	25.960323	26.587299	156.96149	2.7567475	99.987572	70.300003	0.75177836	349.55054	463.47437	4.0409999	2.0359583	-173.09712	-1180.1464	129.14191	-8.3037596	8.3037596	-0.85650998	77.239128	19.212545	1.1345245	49.21014	0.009624147	-4.5108542	0.95164245	3.9045868	0.57906294	3.9505911	48.075615	1.5752133	-174.82318	-1180.1163	106.95769	-8.5556002	8.5556002	-1.0857	0.46618304	7665.5044	4.6904292	1.9562193	-157.07875	-1151.3639	126.14357	-8.5792503	8.5792503	-1.2909499	628.65979	384.20776	244.45201	613.56714	15.092656	650.84796	414.34616	139.75575	236.50179	0.61115372	0.38884628	0.97599232	0.024007671	1.0352944	0.65909445	369.99103	1.0209	0.004124556	4.7358408	2.3968122	0.30414852	341.29688
0	Oc1[nH0]c([nH0][nH0]1c1ccccc1)CCC	146	9	0.44444445	0.80000001	5	2.8605981	7.4994068	375	19	11	28	43.691586	1.5604138	13	5	0.1724138	11	29	0	5	0.1724138	18	0	8.589819	6.8009648	5.0129848	3.4713438	0	203.245	15	0	11	0	0	0	3	1	0	0	16	10.673362	7.6817985	7.3088617	4.4318519	0	0.59002918	5	74	1.872795	1.2262743	-1.2262743	0.2193432	0.26840684	38.559017	28.026482	0	11.190562	10.324173	17.440542	0	33.211121	55.51239	9.4210396	5.6825762	0	0	7.7675405	0.83635902	0.51394033	0.035772789	0.16364098	0.48605964	0.12786819	181.60318	111.59467	7.7675405	35.532257	105.54077	27.764715	1.227	-1.226	1.227	-1.226	0.2192339	0.26835236	0.83635902	0.51394033	0.035772789	0.16364098	0.48605964	0.12786819	181.60318	111.59467	7.7675405	35.532257	105.54077	27.764715	0.2192339	0.26835236	11.484375	5.3650794	2.7654321	8.1436863	3.7011931	1.8649809	2.0094235	32.13031	17.51169	5.8970203	3	0	0	1	8	15.103616	0	0	0	140.06792	35.330658	13.566921	1.92537	25.385227	35.225109	0	0	2.3279202	18.868406	0	90.972672	18.868406	37.711788	5.70188	0	60.610332	0	6.7136936	2.7567475	125.95274	0	33.326015	50.939999	0.72165686	217.13544	281.63663	1.734	1.2573214	-109.54314	-621.13342	57.353512	-9.0265903	9.0265903	-0.25429001	22.540564	5.4778895	-3.9533174	19.158455	0.000170643	-1.076208	0.78505611	2.1171153	0.45141739	-4.9981227	23.111773	1.5642599	-109.87476	-619.92462	5.6547499	-9.06178	9.06178	-0.34867999	0.20628439	2015.3521	3.1489482	1.917134	-99.0009	-603.84442	18.754339	-9.22264	9.22264	-0.52541	436.0853	283.14108	152.94421	377.50778	58.577515	347.41409	187.5096	130.19685	159.9045	0.64927912	0.35072088	0.8656742	0.13432582	0.79666549	0.42998379	236.2204	1.0099914	0.03130433	3.4353216	1.4858471	0.60781246	201.23438
0	OC12CCCC2(C)CCC2C1CCC1(C)CC(OC)(OC)CCC21C	146.5	10	0.5	1	5	3.0826325	9.0200539	1266	59	0	63	74.285004	1.1791271	38	8	0.12121212	0	66	0	8	0.12121212	66	0	16.989479	15.725768	10.503959	9.0556068	0	350.543	25	0	22	0	0	0	0	3	0	0	28	18.139982	15.725768	11.676928	9.0556068	0	0.43513325	5.8073549	152	1.6839607	1.6984336	-1.6984336	0.12375791	0.22829907	199.62491	25.592316	0	1.1085443	10.324173	0	0	69.610504	56.243034	0	0	0	0	12.775052	0.93844777	0.36940187	0.034041524	0.061552215	0.63059813	0.027510693	352.17932	138.62859	12.775052	23.099226	236.64995	10.324173	1.7	-1.701	1.7	-1.701	0.12352941	0.22810112	0.93844777	0.36940187	0.034041524	0.061552215	0.63059813	0.027510693	352.17932	138.62859	12.775052	23.099226	236.64995	10.324173	0.12352941	0.22810112	18.367348	5.5104165	2.1797709	18.367348	5.5104165	2.1797709	4.0484695	66.464134	45.373867	9.9237986	3	0	0	1	22	5.0075121	0	0	0	323.15277	0	13.566921	4.9133	25.385227	0	21.999775	0	8.8215923	70.767738	0	0	188.68405	99.978043	9.9169798	21.999775	25.385227	8.8215923	0	0	188.68405	0	170.74577	38.689999	0.66694045	375.27853	525.59863	6.0640001	1.1095805	-186.60587	-1751.9026	-168.42842	-10.17474	10.17474	2.7407	148.97754	29.984842	-3.5820568	62.068893	0	-2.2144454	1.1484435	15.91828	0.084832914	39.857082	65.650948	1.0094622	-187.20753	-1719.9176	-79.130791	-10.8356	10.8356	2.6045499	0.2981371	4788.7212	3.6960611	1.1987118	-176.71393	-1730.4788	-152.86238	-10.41557	10.41557	2.6050301	564.5426	470.16885	94.373741	530.5108	34.031818	799.28705	160.52974	375.7951	638.75732	0.8328315	0.16716851	0.93971789	0.060282111	1.4158136	0.28435364	385.83908	0.92632854	0.12584719	3.4721146	1.595755	1.2317308	378.42188
0	S=C1NC(c2ccccc2)C(=C(N1C)C)C(=O)OCC	146.5	9	0.44444445	0.80000001	5	2.8972197	8.3910408	753	33	6	38	61.759235	1.6252431	18	7	0.17948718	6	39	3	7	0.17948718	30	0	12.659663	9.6712084	6.9375386	4.1951408	0	290.38699	20	0	15	0	0	0	2	2	0	1	21	14.698306	10.706742	9.5577497	5.4342871	0	0.48464775	5.3923173	100	2.1553094	1.4962578	-1.4962578	0.19571234	0.20843066	58.25465	54.428883	40.003525	0	0	14.708499	0	62.942585	61.274521	0	0	0	13.703812	2.503756	0.89956456	0.45619053	0.052652705	0.10043547	0.54380947	0.047782756	276.90414	140.42467	16.207567	30.916067	167.39555	14.708499	1.497	-1.4960001	1.497	-1.4960001	0.19572479	0.20855615	0.89956456	0.45619053	0.052652705	0.10043547	0.54380947	0.047782756	276.90414	140.42467	16.207567	30.916067	167.39555	14.708499	0.19572479	0.20855615	16.371881	7.3198571	3.6213019	13.68669	6.0578203	2.9748576	4.1455755	45.106274	26.331726	8.2577295	2	0	0	1	12	44.951431	0	0	5.6825762	204.93394	37.07843	0	2.2521999	18.01075	11.1543	34.862103	20.926258	3.185575	38.839512	0	88.215919	3.9819686	111.84406	8.2124701	34.862103	3.1243138	18.01075	13.109866	0	88.215919	28.956244	144.74124	73.660004	0.74550253	307.82022	389.51846	2.5139999	4.5487528	-148.15446	-1039.5511	-17.15535	-8.69277	8.69277	-0.51666999	54.580975	7.7121491	-0.67574298	40.773094	0.12143937	-0.65561312	0.54491472	4.7331634	0.5870229	0.69621307	41.448837	4.289227	-150.00172	-1032.5836	-17.48995	-9.0265903	9.0265903	-0.45335999	0.23964348	3029.4563	3.2299349	5.2231827	-136.66895	-1016.5789	-19.968531	-8.7592802	8.7592802	-1.0319999	516.70123	367.1033	149.59793	491.04062	25.660616	549.55365	223.79851	217.50537	325.75513	0.71047497	0.289525	0.95033759	0.049662385	1.0635811	0.43312943	319.36084	1.0197403	0.21866199	2.5409229	2.2485645	1.1881689	284.76562
0	O=[N+]([O-])c1cc(OC)c(OC)cc1C(=O)c1ccc(OC)cc1	146.5	12	0.5	1	6	3.2616713	8.7678347	1182	38	12	38	61.308113	1.6133714	15	9	0.23076923	12	39	2	9	0.23076923	25	0	12.860805	9.9641018	6.6060643	3.9760678	0	317.297	23	0	16	0	0	0	1	6	0	0	24	16.982763	11.284093	11.010769	5.5993195	0	0.43892586	5.5849624	114	2.0555604	2.0121691	-2.0121691	0.14138947	0.17290393	89.456413	76.467346	19.125578	8.458519	0	6.6995511	0	61.274521	0	0	0	0	47.497971	7.5112681	0.80502206	0.36741549	0.17380971	0.19497792	0.63258451	0.02116821	254.78238	116.28376	55.009239	61.70879	200.20741	6.6995511	2.0139999	-2.01	2.0139999	-2.01	0.14101291	0.17313433	0.80502206	0.36741549	0.17380971	0.19497792	0.63258451	0.02116821	254.78238	116.28376	55.009239	61.70879	200.20741	6.6995511	0.14101291	0.17313433	19.326389	8.909091	4.5454545	14.157	6.4261818	3.2404091	3.9554546	44.073895	24.360106	8.2589598	1	0	0	0	12	13.566921	0	0	0	210.27136	81.975945	0	2.8515999	32.999664	12.773228	0	50.935009	30.233366	106.1516	0	105.85911	0	18.487032	8.2626896	30.947832	32.999664	50.935009	22.101435	2.7567475	105.85911	5.6876111	106.1516	90.580002	0.79597753	316.49118	398.62555	3.0457399	6.7903366	-189.90314	-1243.4956	-78.98716	-9.4495697	9.4495697	-1.16782	97.644684	17.730959	-4.0651283	46.42432	0.19746011	-7.0035281	2.2109244	3.4594114	0.59272039	27.621613	50.489449	6.5682468	-190.48293	-1231.9333	-78.827744	-9.2990904	9.2990904	-1.28303	1.1924276	4583.9814	3.8009176	6.6372805	-175.46877	-1218.8628	-94.973251	-9.5382605	9.5382605	-1.22651	547.82709	364.39725	183.42987	419.48157	128.34554	733.89606	368.69403	180.96736	365.202	0.66516834	0.33483168	0.76571888	0.23428111	1.339649	0.67301166	325.89999	1.1109474	0.103949	3.7602921	1.7126632	1.2123604	285.60938
0	O=C(O)CCCOc1ccccc1NC(=O)c1ccc2CC3(CCC(CC3)c3ccc(cc3)C(C)(C)C)Cc2c1	146.5	23	0.47826087	0.91666669	12	4.2669253	10.306154	6569	64	18	81	106.34332	1.3128804	41	14	0.16470589	18	85	2	14	0.16470589	65	0	23.964123	21.792164	14.591451	12.966797	0	539.716	40	0	35	0	0	0	1	4	0	0	44	28.329851	23.915638	19.116741	15.659946	0	0.30726835	6.4594316	216	1.0598186	2.7322249	-2.7322249	0.095036879	0.12540528	121.80989	85.55938	0	8.6190128	10.324173	27.65803	0	118.76297	142.02736	0	0	0	27.133842	10.408187	0.86325574	0.54016083	0.067973629	0.13674425	0.4598392	0.06877061	476.77863	298.33237	37.54203	75.524231	253.97049	37.982204	2.733	-2.733	2.733	-2.733	0.09513355	0.12550311	0.86325574	0.54016083	0.067973629	0.13674425	0.4598392	0.06877061	476.77863	298.33237	37.54203	75.524231	253.97049	37.982204	0.09513355	0.12550311	31.425619	13.749023	8.1432705	24.891525	10.821553	6.3811421	6.7341242	93.246513	49.313488	15.950584	3	0	0	3	31	13.566921	0	0	5.6825762	423.89645	45.319859	27.133842	7.92274	10.999887	31.014997	23.862217	46.311485	39.790092	37.736813	4.4107962	194.07503	113.21043	107.97822	15.9394	47.724434	10.999887	25.385227	25.582098	20.767498	345.02228	33.930508	99.978043	75.629997	0.68828166	552.30286	784.1499	7.8720002	7.1324377	-283.41022	-2633.3196	-133.07478	-8.6446505	8.6446505	-0.31129	123.08927	20.456095	-4.6950879	80.71093	0.098091207	-1.989903	1.5124885	11.001945	2.4052744	9.309721	85.406021	6.7104416	-284.08777	-2609.5359	-98.800301	-8.6921902	8.6921902	-0.42890999	0.88836932	24775.18	6.7752566	6.8992658	-265.26486	-2600.5288	-136.01477	-8.5969	8.5969	-0.38947001	908.68939	609.21863	299.47073	791.11523	117.57415	1664.9945	818.45355	309.74789	846.54095	0.67043662	0.32956338	0.87061131	0.12938872	1.8323033	0.90069675	600.56659	0.96772069	0.028473102	6.6440473	2.0833638	1.1211149	557.71875
0	O=[N+]([O-])c1cccc(c1)c1oc(cc1)C=CC(=O)c1ccccc1	146.5	14	0.5	1	7	3.6105659	8.835989	1555	33	17	37	55.933434	1.5117145	13	5	0.12820514	17	39	3	6	0.15384616	19	0	12.58576	10.505553	7.2545457	6.0534182	1	319.31598	24	0	19	0	0	0	1	4	0	0	26	16.940947	12.656489	11.63103	8.7491493	0	0.43739632	5.7004399	122	1.3912705	1.7081736	-1.7081736	0.15911812	0.26661691	28.926888	59.47805	16.917038	8.458519	0	6.6995511	0	49.019615	85.784325	0	0	0	47.497971	2.503756	0.81426817	0.60535312	0.16378665	0.18573183	0.39464685	0.021945184	248.58444	184.80566	50.001724	56.701275	120.48005	6.6995511	1.711	-1.7079999	1.711	-1.7079999	0.15897135	0.26639345	0.81426817	0.60535312	0.16378665	0.18573183	0.39464685	0.021945184	248.58444	184.80566	50.001724	56.701275	120.48005	6.6995511	0.15897135	0.26639345	18.781065	9.087347	5.25	12.152913	5.7576747	3.2760882	2.9155216	46.416309	18.34169	9.0276041	1	0	0	0	16	13.566921	0	0	0	213.95554	68.509911	0	4.7508998	0	12.773228	0	50.935009	32.496613	9.5073462	0	220.35262	17.643185	2.7567475	9.0604897	40.455177	0	50.935009	8.6343956	11.391144	211.71822	23.330795	0	76.029999	0.76211047	305.28571	418.98914	4.5910001	4.8991213	-177.52367	-1117.2472	47.405701	-9.0320301	9.0320301	-1.41712	62.633381	10.20048	-4.082994	41.272911	0.024635462	-9.1357832	1.0226409	3.9033759	0.22174859	6.2093363	45.355907	5.2540116	-177.87608	-1109.9111	41.564991	-8.9903097	8.9903097	-1.39492	0.77360594	7452.7661	4.8311267	5.0230632	-164.03421	-1094.8253	22.49337	-9.1080704	9.1080704	-1.45841	571.21167	285.32538	285.88626	450.37149	120.84016	488.19174	488.29373	0.56087983	0.10200657	0.49950904	0.50049096	0.78844941	0.21155061	0.85465997	0.85483855	333.73782	1.0630578	0.027448915	4.4469643	1.8134665	0.73676038	300.375
0	O=C(O)c1cc(OC)ccc1C	146.5	6	0.5	1	3	2.4315839	6.8728976	193	16	6	22	31.604002	1.4365456	10	5	0.22727273	6	22	1	5	0.22727273	15	0	6.9957609	5.7320509	3.5281372	2.4880338	0	166.17599	12	0	9	0	0	0	0	3	0	0	12	9.1378279	6.4307213	5.6470656	3.3770101	0	0.65002245	4.5849624	56	2.5074775	1.1168326	-1.1168326	0.26107013	0.31149811	37.793816	36.259377	0	0	10.324173	14.708499	0	45.466026	12.254904	0	0	0	13.566921	10.271297	0.72946447	0.45148852	0.13196167	0.2705355	0.54851151	0.13857384	131.77412	81.559143	23.838217	48.870888	99.085861	25.032671	1.119	-1.1160001	1.119	-1.1160001	0.26094729	0.31182796	0.72946447	0.45148852	0.13196167	0.2705355	0.54851151	0.13857384	131.77412	81.559143	23.838217	48.870888	99.085861	25.032671	0.26094729	0.31182796	10.083333	4.296875	2.4930749	7.4624853	3.0831981	1.7456119	1.9173599	24.913931	13.80607	4.5349331	2	0	0	2	7	0	0	0	0	116.90944	25.670774	27.133842	1.70182	10.999887	7.7454643	0	25.385227	30.233366	35.383869	0	52.929554	0	38.569443	4.4690299	23.862217	10.999887	25.385227	11.614578	0	52.929554	7.7454643	68.709885	46.529999	0.7467916	180.645	222.51991	1.872	3.434078	-97.629631	-473.203	-109.73932	-9.1367998	9.1367998	-0.34409001	40.346031	11.12361	-2.7226317	22.024698	0.10400366	-3.6060417	0.49422917	1.9663457	0.9957462	4.6331439	24.74733	2.9775188	-97.960373	-469.92532	-111.08554	-9.0723104	9.0723104	-0.31292	0.56488061	1104.4897	2.5780818	3.171761	-91.135834	-463.72287	-110.3177	-9.2133198	9.2133198	-0.37687001	360.82245	235.98393	124.83851	265.52307	95.299385	264.06604	139.31978	111.14543	124.74625	0.65401679	0.34598321	0.73588288	0.26411712	0.73184478	0.38611728	188.74554	1.0022867	0.031470563	2.5925038	1.4952621	0.45990872	165.79688
0	O=C1OC(OC(=O)C1=Cc1oc(cc1)c1ccccc1OC)(C)C	146.5	12	0.5	1	6	3.4149942	8.8599014	1407	37	11	40	58.308701	1.4577174	16	6	0.14285715	11	42	3	7	0.16666667	28	0	13.490942	11.041451	7.3107495	5.0653839	0	328.31998	24	0	18	0	0	0	0	6	0	0	26	17.319626	12.491199	11.392979	6.7828231	0	0.43739632	5.7004399	128	1.5468924	2.1278596	-2.1278596	0.14200564	0.21398187	52.798512	51.112381	19.125578	1.1085443	0	0	29.416998	98.769875	24.509808	0	0	0	32.141354	5.0075121	0.7880004	0.51093429	0.11831205	0.21199957	0.48906571	0.093687527	247.4247	160.42854	37.148865	66.565865	153.56201	29.416998	2.1270001	-2.128	2.1270001	-2.128	0.14198402	0.21381579	0.7880004	0.51093429	0.11831205	0.21199957	0.48906571	0.093687527	247.4247	160.42854	37.148865	66.565865	153.56201	29.416998	0.14198402	0.21381579	18.781065	7.7091413	4.4114585	13.695982	5.5383706	3.1352384	3.1605592	47.160686	27.071312	8.6203613	2	0	0	0	13	27.133842	0	0	0	210.66042	64.807579	0	3.1747	10.999887	15.490929	69.724205	0	5.4488211	48.07679	0	114.4935	17.643185	71.895454	8.4935999	79.231552	10.999887	0	13.877824	8.6343956	105.85911	33.134113	102.0359	74.970001	0.77888429	313.99057	421.526	3.8169999	5.8824573	-192.74541	-1285.8329	-142.26775	-8.6985703	8.6985703	-1.42511	67.407761	21.445625	-9.4424067	32.285923	0.063508578	-1.8823209	0.39229664	3.4689021	0.35638228	9.7515001	41.728333	5.6261926	-193.34599	-1275.6445	-159.60609	-8.6619596	8.6619596	-1.2877899	0.74789995	5995.1079	4.2731667	5.1869564	-179.49672	-1263.8197	-159.25659	-8.7799301	8.7799301	-1.4533401	570.95306	352.80716	218.1459	468.29739	102.65567	750.42084	464.21448	134.66125	286.20636	0.61792672	0.38207325	0.82020295	0.17979704	1.3143301	0.81305194	337.35406	1.0930337	0.028081536	4.5167241	1.6616843	0.75689214	300.375
0	OC1(C#C)CCC2(C)C(CCC3C4CCC(O)(C#C)C4(C)CCC32)C1	146.5	12	0.5	1	6	3.2094681	9.0005579	1330	56	0	57	66.432808	1.1654878	32	6	0.1	0	60	0	8	0.13333334	58	2	15.72249	14.828063	10.116264	9.6690512	0	340.50699	25	0	23	0	0	0	0	2	0	0	28	18.087576	16.087576	11.713021	10.713021	0	0.43513325	5.8073549	150	1.6046935	1.7082572	-1.7082572	0.12375586	0.22042245	119.43081	0	8.5307722	0	20.648346	0	0	78.311821	69.112343	51.709717	0	0	0	15.535081	0.90039766	0.59092057	0.042763509	0.099602334	0.40907943	0.056838825	327.09546	214.66896	15.535081	36.183426	148.60992	20.648346	1.711	-1.7079999	1.711	-1.7079999	0.12331969	0.220726	0.90039766	0.59092057	0.042763509	0.099602334	0.40907943	0.056838825	327.09546	214.66896	15.535081	36.183426	148.60992	20.648346	0.12331969	0.220726	18.367348	5.7473969	2.3706121	16.445114	5.1210895	2.1046486	3.3686759	63.421375	34.982624	9.8971224	2	0	0	2	23	0	0	0	0	300.36139	0	27.133842	3.7577159	50.770454	0	0	34.061146	80.619553	0	0	0	169.81564	66.652031	9.9292603	0	50.770454	17.643185	34.061146	0	169.81564	62.976368	66.652031	40.459999	0.66295451	363.2789	513.62048	4.9780002	1.9709644	-174.51755	-1556.0114	-21.446779	-10.07572	10.07572	1.67623	251.90913	132.66592	-1.9638813	71.758926	0.011727417	-2.6276507	0.11489789	23.722937	0.21754339	23.693359	73.711075	1.9845818	-174.94983	-1526.9039	39.317101	-10.58196	10.58196	1.5885299	0.47519276	5151.3057	3.8895168	2.1308641	-164.95595	-1532.9644	-17.59837	-10.28934	10.28934	1.6012599	585.18152	385.56729	199.6142	520.17767	65.00383	659.70563	340.94104	185.95311	318.76462	0.658885	0.34111503	0.88891679	0.1110832	1.1273522	0.58262444	387.69751	0.92560512	0.13055423	3.4683855	1.5476892	1.253207	367.875
0	ON=C(Cc1ccc(N)cc1)c1ccc(N)cc1	146.5	11	0.45454547	0.83333331	6	3.1528196	8.0247908	653	24	12	33	49.803791	1.5092058	15	6	0.17647059	12	34	1	7	0.20588236	21	0	9.8750362	7.8259091	5.6007981	4.5998411	0	241.29399	18	0	14	0	0	0	3	1	0	0	19	12.957819	9.2507124	8.6858721	6.4158163	0	0.52150291	5.2479277	88	1.789086	1.4431266	-1.4431266	0.17089464	0.20944443	30.631187	40.822639	34.476051	0	10.324173	0	0	53.436695	49.019615	10.885262	0	0	11.166143	13.302238	0.86305594	0.54242218	0.096307948	0.13694406	0.45757779	0.040636107	219.27145	137.80995	24.468382	34.792557	116.25405	10.324173	1.443	-1.444	1.443	-1.444	0.17117117	0.20914127	0.86305594	0.54242218	0.096307948	0.13694406	0.45757779	0.040636107	219.27145	137.80995	24.468382	34.792557	116.25405	10.324173	0.17117117	0.20914127	14.409972	6.9632001	4.2666669	10.248212	4.8433371	2.9191182	2.75753	38.743896	15.078105	7.1444507	2	0	0	3	11	10.885262	0	0	35.484978	146.69353	20.098654	16.965525	2.27197	65.794373	2.7567475	25.604103	0	6.37115	38.268269	0	141.14548	0	5.513495	7.45786	0	19.399862	25.604103	6.37115	5.513495	225.80826	2.7567475	0	84.629997	0.71201509	254.06401	338.88889	2.411	2.4894044	-127.42969	-795.11505	46.180248	-8.0372801	8.0372801	0.70266002	75.07383	10.984796	-0.55996501	34.444382	0.006149094	-2.4446423	0.33067402	3.0868351	0.14226924	26.220995	35.004349	2.8712599	-127.68471	-790.45581	36.922611	-8.6822796	8.6822796	0.1042	0.15009102	2756.3206	3.3798048	2.1167014	-115.70926	-775.63995	48.303059	-8.4753599	8.4753599	0.14938	484.08618	324.20825	159.87794	412.26221	71.823997	467.83249	230.86375	164.33031	236.96875	0.66973251	0.33026752	0.85162973	0.14837027	0.96642399	0.4769063	282.49335	0.99643928	0.12800673	3.1448135	1.7225395	1.1251522	242.15625
0	[S+2]([O-])([O-])(c1ccccc1)C1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C	146.5	11	0.45454547	0.83333331	6	3.2023222	9.2734642	1700	43	6	47	76.610924	1.6300195	20	11	0.22916667	6	48	3	11	0.22916667	39	0	15.802238	10.903259	9.5946398	4.8189321	1	400.40399	27	0	17	0	0	0	0	9	0	1	28	20.189871	11.861443	12.623935	5.9567957	0	0.39086518	5.8073549	136	2.2893717	3.18996	-3.18996	0.099846497	0.1474883	119.14131	57.605152	9.8098574	4.2653861	4.9049287	48.310101	6.8809905	0	43.277512	0	0	0	45.708275	37.024036	0.62107217	0.33430779	0.21949127	0.3789278	0.66569221	0.15943652	234.09923	126.00982	82.732307	142.82832	250.91772	60.09602	3.188	-3.187	3.188	-3.187	0.10006274	0.14747411	0.62107217	0.33430779	0.21949127	0.3789278	0.66569221	0.15943652	234.09923	126.00982	82.732307	142.82832	250.91772	60.09602	0.10006274	0.14747411	23.280613	10.15625	6.237401	20.28821	8.8016748	5.3832049	6.6137118	53.373859	38.878139	9.4846354	6	0	0	0	14	75.221039	0	0	0	229.32103	58.149567	0	0.6117	0	71.408081	146.70523	20.926258	0	1.5507339	0	88.215919	0	99.978043	9.0029802	163.75789	0	1.5507339	24.239756	0	88.215919	44.162651	106.85732	122.27	0.85379964	376.92755	468.96716	0.41948	12.670853	-239.7377	-1836.015	-294.84061	-10.40444	10.40444	-1.00124	71.83847	27.718607	-1.8262269	34.997784	0.056479897	-26.503426	1.1255732	4.2644138	0.82824397	3.6756124	36.824009	13.524488	-241.86743	-1797.5193	-158.14648	-10.16085	10.16085	-1.75597	3.559221	5716.2764	3.7783954	12.625444	-223.32236	-1790.3779	-294.1098	-10.39975	10.39975	-0.77680999	603.30731	387.13251	216.17477	413.00726	190.30003	1234.1785	688.94904	170.95772	545.22943	0.64168382	0.35831621	0.68457198	0.31542805	2.0456879	1.1419537	395.20767	1.192344	0.18468718	3.3263245	2.0002568	1.4294962	335.8125
0	c1ccc(cc1)c1cccc2cccc(c3ccccc3)c21	146.8	10	0.5	1	5	3.021904	8.6601	967	36	22	38	37.313751	0.98194081	16	2	0.048780486	23	41	0	2	0.048780486	18	0	12.237604	12.237604	7.559401	7.559401	0	280.37	22	0	22	0	0	0	0	0	0	0	25	14.77781	14.77781	10.932653	10.932653	0	0.47938794	5.643856	118	1.5301621	0.99314308	-0.99314308	0.062811047	0.062148739	0	68.246178	0	0	0	0	0	13.251238	196.07846	0	0	0	0	0	1	0.75413507	0	0	0.24586494	0	277.57587	209.3297	0	0	68.246178	0	0.99199998	-0.99299997	0.99199998	-0.99299997	0.0625	0.062437061	1	0.75413507	0	0	0.24586494	0	277.57587	209.3297	0	0	68.246178	0	0.0625	0.062437061	15.5232	7.2664361	3.2986112	10.077121	4.6100016	2.0579872	2.1116157	49.388687	17.491312	9.2681341	0	0	0	0	22	0	0	0	0	266.18716	0	0	6.1738	0	0	0	0	0	0	0	300.17917	0	0	9.4820004	0	0	0	0	17.888229	282.29095	0	0	0	0.6507597	277.57587	430.83493	7.0440001	0.019209372	-131.60753	-999.06921	104.19585	-8.5953102	8.5953102	-0.37676999	85.778511	4.7987733	0.75136077	55.633148	0.07829731	0.92470735	-1.3975029	10.508712	0.04774214	16.157084	54.88179	0.008246211	-131.66887	-992.49963	99.78933	-8.5038605	8.5038605	-0.44982001	0.004536106	2717.4546	3.11326	0.008366601	-123.63343	-982.20923	100.24251	-8.7306604	8.7306604	-0.49945	506.93076	306.46442	200.46634	506.93076	0	304.01273	199.06308	105.99809	104.94964	0.60454887	0.39545113	1	0	0.59971249	0.39268297	312.16089	0.92047191	0.17654282	2.6948223	2.0306358	1.1322834	304.59375
0	O=[N+]([O-])c1ccccc1C=CNC(=O)OC	146.8	9	0.44444445	0.80000001	5	3.0413787	7.678103	491	20	6	26	45.772869	1.7604951	10	6	0.23076923	6	26	3	7	0.26923078	17	0	8.5443087	5.9641018	4.3932858	2.4493587	0	222.2	16	0	10	0	0	0	2	4	0	0	16	11.966255	6.9746914	7.6470656	3.5580783	0	0.54356444	5	72	2.286768	1.5608267	-1.5608267	0.23343346	0.1976995	53.998478	44.62505	0	8.6190128	0	6.6995511	19.199511	24.509808	24.509808	0	0	13.566921	33.931049	2.6406472	0.67267442	0.42685452	0.21583578	0.32732558	0.57314551	0.1114898	156.26215	99.158234	50.138615	76.037682	133.1416	25.899061	1.562	-1.5599999	1.562	-1.5599999	0.23303457	0.19807692	0.67267442	0.42685452	0.21583578	0.32732558	0.57314551	0.1114898	156.26215	99.158234	50.138615	76.037682	133.1416	25.899061	0.23303457	0.19807692	14.0625	7.3499999	4.8166351	9.9245653	5.0543537	3.2479713	3.1351416	29.67593	15.72207	5.694283	1	0	0	1	9	13.566921	0	0	5.6825762	141.23698	62.333866	0	1.9215	18.01075	14.402253	10.999887	50.935009	3.185575	35.383869	0	87.787094	17.643185	26.618963	5.7671099	41.94772	0	68.945755	3.185575	2.7567475	87.787094	24.959822	35.383869	84.150002	0.81477201	232.29984	272.71432	1.774	5.6102147	-134.85062	-706.33032	-36.26775	-9.4629002	9.4629002	-0.64135998	43.470081	5.9057803	-4.0488019	22.018555	0.009095514	-7.8411031	0.61911607	1.6780387	0.65023947	13.239497	26.067356	5.88942	-135.23816	-703.01196	-26.986099	-9.5202703	9.5202703	-0.77257001	1.2483249	2473.5181	3.3364568	5.7530036	-122.9231	-687.86871	-51.28413	-9.3710499	9.3710499	-0.79285002	441.31787	268.34119	172.97668	305.17178	136.1461	419.14896	269.84363	95.36451	149.30533	0.60804516	0.39195484	0.69150102	0.30849895	0.94976652	0.61144954	240.2103	1.1206304	0.082954645	3.2266946	1.4436963	0.92934769	198.28125
0	Clc1ccc2[nH0]c(sc2c1)NC=C1C(=O)c2cc(C)ccc2OC1OCC	147	13	0.46153846	0.85714287	7	3.5007045	9.2154512	1909	44	15	44	77.534676	1.7621517	17	6	0.12765957	16	47	2	7	0.14893617	29	0	16.356506	11.825909	9.7064333	5.7605247	0	400.88599	27	0	20	1	0	0	2	3	0	1	30	18.965891	13.430357	13.046045	7.6253581	0	0.41024774	5.9068904	146	1.3589264	1.9683694	-1.9683694	0.10029595	0.17624435	45.063354	75.395638	8.6190128	39.374046	0	0	0	121.90893	41.836849	0	0	5.6825762	13.703812	5.0075121	0.93159151	0.5276053	0.068408482	0.068408482	0.4723947	0	332.19785	188.13968	24.3939	24.3939	168.45204	0	1.969	-1.969	1.969	-1.969	0.10005078	0.17623159	0.93159151	0.5276053	0.068408482	0.068408482	0.4723947	0	332.19785	188.13968	24.3939	24.3939	168.45204	0	0.10005078	0.17623159	20.280001	8.7885342	4.4518433	16.773617	7.2128863	3.6327116	4.4809699	56.221481	28.05452	10.839688	3	0	0	1	18	21.753254	0	0	5.6825762	275.40689	39.286972	0	5.2181201	10.999887	40.483891	19.52639	20.926258	30.233366	3.185575	0	129.464	0	142.82254	10.82272	34.862103	27.785418	0	23.326654	24.902031	123.07346	26.613869	137.07837	60.450001	0.81453937	356.59174	492.16284	4.6880002	0.62831599	-205.39632	-1460.5914	-26.814159	-8.9348402	8.9348402	-1.18618	69.523994	21.28265	-2.0450866	45.107105	0.031255487	-3.6373677	0.070135519	3.5077107	0.48362482	-0.47486478	47.152191	1.107829	-206.4281	-1452.3761	-40.805889	-9.1064301	9.1064301	-1.25937	0.59632373	10125.296	5.0256639	0.40025616	-188.12811	-1427.478	-29.976509	-8.8333998	8.8333998	-1.31792	661.42072	371.31824	290.10251	607.59821	53.822517	731.12561	571.21185	81.215714	159.91374	0.56139487	0.4386051	0.91862589	0.081374101	1.1053865	0.86361343	391.98709	1.123225	0.045575418	4.6850138	1.9230462	1.0001755	356.90625
0	O=C1C=CC=C2CC1=CC=CC2=O	147	6	0.5	1	3	2.2743068	7.1378279	216	24	0	21	28.184917	1.342139	8	0	0	0	22	6	0	0	16	0	6.9877048	6.1712084	4.1033888	3.6951406	1	172.183	13	0	11	0	0	0	0	2	0	0	14	9.2591486	7.2591486	6.2708569	5.1161566	0	0.64772749	4.8073549	66	2.0976899	0.82905066	-0.82905066	0.22005408	0.34691161	21.649164	25.592316	0	16.917038	0	0	0	24.509808	49.019615	0	0	0	27.133842	0	0.83537465	0.61074007	0.16462533	0.16462533	0.38925993	0	137.68794	100.66327	27.133842	27.133842	64.158516	0	0.829	-0.83200002	0.829	-0.83200002	0.21954161	0.34615386	0.83537465	0.61074007	0.16462533	0.16462533	0.38925993	0	137.68794	100.66327	27.133842	27.133842	64.158516	0	0.21954161	0.34615386	9.5510206	4.0221605	2.0833333	6.220736	2.5142257	1.2570422	1.2031026	26.298344	10.661656	4.9463491	2	0	0	0	9	27.133842	0	0	0	115.07654	16.917038	0	1.5071	0	11.375222	47.724434	0	0	6.37115	0	105.85911	18.868406	0	4.9077001	47.724434	0	0	6.37115	0	124.72751	11.375222	0	34.139999	0.7371614	164.82178	233.5757	1.196	0.036592349	-93.514397	-482.46259	13.82954	-9.6885996	9.6885996	-1.36946	62.945873	13.385931	-0.12167873	27.373297	1.2466139	-7.8010364	1.2942566	1.3906162	0.10229182	18.255159	27.494976	0.45024216	-93.706665	-479.4357	7.28022	-9.7014999	9.7014999	-1.24379	0.10948158	952.97504	2.3525867	0.095341489	-87.21434	-471.67249	7.81036	-9.7884197	9.7884197	-1.3672	339.66736	184.31317	155.3542	272.04364	67.623734	152.79561	129.2547	28.95896	23.540916	0.54262841	0.45737159	0.8009119	0.1990881	0.44983897	0.38053316	179.21802	1.0306501	0.17086476	1.9579704	1.4771098	0.80934256	167.0625
0	O=C(Nc1ccc(cc1)CCCC)c1ccc(OC)cc1	147	15	0.46666667	0.875	8	3.5681925	8.4327288	1116	28	12	42	57.180016	1.361429	21	9	0.20930232	12	43	1	9	0.20930232	30	0	12.556619	11.240123	7.2698913	5.9533944	0	283.371	21	0	18	0	0	0	1	2	0	0	22	15.07914	12.664926	10.223877	7.7146749	0	0.46827638	5.4594316	100	1.6443821	1.5276606	-1.5276606	0.16778733	0.22774163	72.29422	55.377766	0	8.6190128	0	12.949531	0	93.140587	51.958797	0	0	0	13.566921	2.6406472	0.90611064	0.51942766	0.052190304	0.093889341	0.48057234	0.041699037	281.39038	161.30696	16.207567	29.157099	149.24052	12.949531	1.527	-1.528	1.527	-1.528	0.16764899	0.22774869	0.90611064	0.51942766	0.052190304	0.093889341	0.48057234	0.041699037	281.39038	161.30696	16.207567	29.157099	149.24052	12.949531	0.16764899	0.22774869	17.355371	9.2091837	5.6055365	13.012812	6.7974005	4.0877705	4.2120614	48.386654	26.491346	8.6374178	1	0	0	1	15	13.566921	0	0	5.6825762	243.3774	30.611359	0	4.2900701	10.999887	23.269535	0	0	30.233366	54.252274	0	141.14548	37.736813	41.326191	8.6001196	23.862217	10.999887	0	11.614578	20.767498	197.75069	5.2587838	68.709885	38.330002	0.67703635	310.54749	418.54623	4.4720001	3.0287108	-149.23622	-973.66724	-45.255981	-8.5150099	8.5150099	-0.24521001	59.640682	12.409431	-1.9000278	45.144318	0.039382059	-1.8906454	1.1864688	3.9406898	1.4246383	-3.0796087	47.044346	3.366061	-149.60667	-965.56244	-40.814159	-8.6798697	8.6798697	-0.2802	0.25232849	6782.2329	4.8922501	2.8875813	-139.02002	-956.71497	-46.310558	-8.50741	8.50741	-0.33041999	591.94299	395.79663	196.14635	548.80963	43.133385	604.38147	299.71164	199.65028	304.66983	0.66863978	0.33136022	0.92713255	0.072867461	1.0210129	0.50631839	339.28705	0.93550724	0.01313805	5.3797021	1.2879517	0.61662865	302.90625
0	O=C(OCC)C(C)(C)C1(O)CCC2(C)C(CCC3C4CCC(OCc5ccccc5)C4(C)CCC32)C1	147	19	0.47368422	0.89999998	10	3.8819737	10.020381	4145	74	6	84	100.87646	1.2009103	48	13	0.14772727	6	88	1	13	0.14772727	81	0	23.223637	21.551678	14.601322	13.156414	1	496.73199	36	0	32	0	0	0	0	4	0	0	40	25.769375	22.35516	17.049444	14.155598	0	0.33426812	6.321928	206	1.2621162	2.4204624	-2.4204624	0.11179871	0.16010466	157.81927	77.461372	0	0	10.324173	14.708499	0	136.7634	98.769875	0	0	0	13.566921	12.775052	0.90161669	0.50149554	0.050445326	0.098383322	0.49850446	0.047937993	470.81393	261.87524	26.341974	51.374645	260.31332	25.032671	2.4230001	-2.418	2.4230001	-2.418	0.11184482	0.1604632	0.90161669	0.50149554	0.050445326	0.098383322	0.49850446	0.047937993	470.81393	261.87524	26.341974	51.374645	260.31332	25.032671	0.11184482	0.1604632	27.5625	10.194003	4.6066899	25.111113	9.2617788	4.1773391	6.4603767	91.534065	57.263935	14.368857	3	0	0	1	31	16.070677	0	0	0	431.97934	17.212255	13.566921	7.2013001	25.385227	7.7454643	52.330643	20.926258	20.82876	0	0	88.215919	169.81564	187.55634	14.23148	45.861992	25.385227	17.643185	9.6542244	0	278.95782	28.671722	166.63008	55.759998	0.67174232	522.1886	739.46808	7.6240001	2.2782416	-262.01193	-2773.8386	-200.9063	-9.40695	9.40695	0.45748001	294.85339	134.55162	-0.98230523	99.788841	0.14543007	-0.066096731	0.95707989	28.507055	0.53346974	31.554485	100.64091	2.4338186	-262.76309	-2717.9893	-105.41375	-9.3395395	9.3395395	0.22274999	0.61848974	12201.015	4.9560642	2.5128145	-247.52502	-2739.3699	-182.67146	-9.5284901	9.5284901	0.31654999	790.90796	567.55151	223.35645	750.43866	40.469318	1375.1772	540.07587	344.19507	835.10144	0.71759492	0.28240511	0.9488318	0.051168177	1.7387325	0.68285555	560.78339	0.93670547	0.177544	4.3336568	2.0368128	1.8260283	530.29688
0	O=C(C)C=1=Nc2ccccc2C=1C	147	6	0.33333334	0.5	4	2.4212151	7.1137657	226	19	0	23	32.768898	1.4247346	10	3	0.125	0	24	5	3	0.125	19	0	7.6648631	6.809401	4.2286882	3.5773504	1	172.207	13	0	11	0	0	0	1	1	0	0	14	9.4222851	7.7151785	6.1983771	4.8045306	0	0.64772749	4.8073549	68	2.0736277	0.83496505	-0.83496505	0.21149798	0.35290319	27.800856	23.761095	0	15.158071	0	0	0	51.958797	36.764713	0	0	0	19.249496	0	0.88980961	0.61807281	0.11019041	0.11019041	0.38192722	0	155.44353	107.97301	19.249496	19.249496	66.720024	0	0.75099999	-0.75099999	0.75099999	-0.75099999	0.27296937	0.37683091	0.84139025	0.53646296	0.11019041	0.15860975	0.46353704	0.04841933	146.98502	93.716339	19.249496	27.708015	80.976685	8.458519	0.27296937	0.37683091	9.5510206	3.6300001	1.6460905	6.45082	2.3618262	1.037202	1.1719781	27.92993	13.21007	5.1095586	2	0	0	0	9	19.249496	0	0	0	133.16751	15.158071	0	2.0044899	0	8.4443588	23.862217	3.9819686	0	23.156679	0	70.572739	0	66.652031	5.2339001	23.862217	16.78553	3.9819686	6.37115	0	70.572739	8.4443588	66.652031	29.43	0.70346099	174.69302	244.79964	1.272	2.6821592	-89.80484	-475.06091	47.998119	-9.2952299	8.5111303	-5.4086099	48.002712	26.275206	0.71540189	19.858524	0.026740072	0.47640455	-1.5596775	2.8736792	0.12850648	0.52824086	19.143124	3.0527461	-89.998993	-473.17392	26.821989	-9.2618198	8.6150398	-5.4926901	0.40859467	1157.8533	2.5929933	2.7858617	-82.893532	-463.49274	28.440491	-9.4587002	8.6174603	-5.5214601	374.07816	219.04582	155.03235	341.28735	32.79081	183.56039	129.45201	64.013474	54.108391	0.58556163	0.41443837	0.91234237	0.087657645	0.49070063	0.34605604	197.39859	0.95820272	0.021217784	2.5567436	1.7022437	0.37242362	179.71875
0	Oc1ccccc1C=Cc1ccccc1	147	9	0.44444445	0.80000001	5	2.9578743	7.4788661	404	18	12	27	32.059444	1.1873868	12	3	0.10714286	12	28	1	4	0.14285715	15	0	8.2980661	7.850853	4.8723245	4.6487174	0	196.24899	15	0	14	0	0	0	0	1	0	0	16	10.510225	9.5102253	7.3601732	6.7828231	0	0.59002918	5	72	1.6823547	0.98693573	-0.98693573	0.22021455	0.36400044	2.2085397	55.377766	0	0	10.324173	0	0	14.463444	122.54904	0	0	0	0	7.7675405	0.91493881	0.68070751	0.036520392	0.085061215	0.31929249	0.048540827	194.59879	144.78003	7.7675405	18.091713	67.910477	10.324173	0.986	-0.98699999	0.986	-0.98699999	0.22008114	0.36372846	0.91493881	0.68070751	0.036520392	0.085061215	0.31929249	0.048540827	194.59879	144.78003	7.7675405	18.091713	67.910477	10.324173	0.22008114	0.36372846	11.484375	5.915	3.5	7.6378307	3.8060186	2.1913934	1.9379817	33.443516	13.118484	6.2658944	1	0	0	1	13	0	0	0	0	178.31052	8.458519	13.566921	3.5625999	25.385227	0	0	0	6.37115	0	0	158.78867	35.286369	5.2434282	6.3476801	0	25.385227	0	11.614578	0	158.78867	35.286369	0	20.23	0.66452396	212.69051	295.32269	4.1999998	1.3136247	-98.734138	-551.81866	19.568899	-8.6619902	8.6619902	-0.074479997	45.817017	2.3877568	0.36335185	34.293259	0.023981038	-1.7947583	0.36071268	2.9922109	0.20934594	5.7590966	33.929905	1.2763824	-98.892677	-548.84851	15.3827	-8.5402098	8.5402098	-0.13677	0.32461283	2210.2961	3.3559966	1.2674111	-92.625298	-541.0993	20.41605	-8.7837296	8.7837296	-0.18252	432.19736	241.56874	190.6286	395.5069	36.690434	238.18677	188.15044	50.940128	50.036335	0.55893159	0.44106844	0.91510725	0.084892772	0.55110651	0.43533456	235.06337	0.91033816	0.009072457	3.4177654	1.5056441	0.32554027	215.57812
0	Clc1ccc(Cl)c(NN=C(C(=O)OCC)C(=O)C(F)(F)F)c1	147	10	0.5	1	5	3.1671014	8.6496239	1083	32	6	31	68.521439	2.2103689	9	8	0.25806451	6	31	3	9	0.29032257	22	0	12.512796	6.9391575	6.4942417	3.1951406	1	357.11499	22	0	12	2	3	0	2	3	0	0	22	16.913849	7.7925286	10.162921	4.1287751	0	0.43949699	5.4594316	106	2.6831062	2.0143912	-2.0143912	0.22697577	0.15411285	17.315905	47.49752	0	8.6190128	6.6995511	8.458519	23.754002	55.51239	59.163895	0	49.022301	0	27.133842	2.503756	0.77574748	0.63247758	0.096956067	0.22425254	0.36752242	0.12729646	237.13103	193.33618	29.637598	68.549667	112.34451	38.912071	2.013	-2.013	2.013	-2.013	0.22702435	0.153999	0.77574748	0.63247758	0.096956067	0.22425254	0.36752242	0.12729646	237.13103	193.33618	29.637598	68.549667	112.34451	38.912071	0.22702435	0.153999	20.045454	8.7408953	6.2040815	17.497419	7.577692	5.351799	6.0268211	37.758137	18.779863	7.5606995	3	0	0	1	13	36.554882	0	0	9.4210396	211.8672	39.069878	0	3.5084	0	41.837566	58.724319	20.926258	0	16.663008	0	59.930767	0	159.26039	7.5894699	58.724319	61.543346	7.7595162	0	27.646189	52.929554	37.116081	111.62331	67.760002	1.0067245	305.68069	354.72964	3.5897601	3.4994979	-227.12735	-1277.4321	-211.5919	-9.3846197	9.3846197	-1.19997	50.335747	10.82104	1.4290438	30.702864	0.016268028	-1.5262762	0.41000706	1.9297621	2.310972	6.4558067	29.273821	3.4182501	-225.02103	-1265.709	-211.1008	-9.6570997	9.6570997	-1.39466	0.45935547	5318.5767	3.8591678	3.4689052	-204.66936	-1241.5403	-216.91118	-9.1512003	9.1512003	-1.25467	542.41949	194.4785	347.94101	469.27335	73.146172	391.48523	700.40521	153.46249	308.92001	0.35853893	0.64146107	0.86514837	0.13485166	0.72173887	1.2912612	311.38116	1.3415132	0.029029086	3.6609817	1.7530237	0.62375528	266.20312
0	ClCC(=O)c1ccc(cc1)C(=O)C(Cl)Cl	147	9	0.44444445	0.80000001	5	2.9414163	7.4831023	394	21	6	22	38.481842	1.7491747	7	4	0.18181819	6	22	2	4	0.18181819	14	0	9.8120346	5.5938582	5.482935	2.9635956	1	265.52298	15	0	10	3	0	0	0	2	0	0	15	11.422285	6.4222851	7.0577493	4.0412416	0	0.56650949	4.9068904	70	2.3740849	1.0910056	-1.0910056	0.17914297	0.26654094	4.4170794	40.870224	0	20.194401	0	0	0	0	108.18351	29.581947	0	0	27.133842	0	0.88222188	0.7157678	0.11777812	0.11777812	0.28423223	0	203.24716	164.89929	27.133842	27.133842	65.481705	0	1.089	-1.0930001	1.089	-1.0930001	0.17906336	0.2662397	0.88222188	0.7157678	0.11777812	0.11777812	0.28423223	0	203.24716	164.89929	27.133842	27.133842	65.481705	0	0.17906336	0.2662397	13.066667	5.915	3.5	13.032876	5.8985548	3.4897161	5.1250091	30.411551	10.828449	6.2033253	2	0	0	0	11	27.133842	0	0	0	181.34755	16.917038	0	3.0945001	0	11.375222	5.0408592	19.183437	54.095581	0	0	70.572739	0	117.44593	6.1317	47.724434	0	0	11.412009	0	70.572739	30.558659	117.44593	34.139999	0.95921743	230.381	276.8121	3.01636	3.5653646	-136.08578	-639.16614	-60.817371	-10.58422	10.58422	-1.43187	40.924767	5.055779	2.3722744	29.240522	0.008693875	-3.4544346	1.5347644	2.2614536	0.28176907	2.8235533	26.868248	3.6654556	-133.78595	-633.59326	-66.62513	-10.31833	10.31833	-1.2298501	0.91877311	3905.5654	3.8352253	3.6033654	-122.7003	-621.81519	-60.08778	-10.55712	10.55712	-1.38261	436.48474	130.13857	306.34619	385.5719	50.912849	141.7209	334.83636	176.20761	193.11548	0.29815146	0.70184851	0.88335711	0.11664291	0.32468694	0.76712042	243.97183	1.2537606	0.033718828	2.8856573	1.3767587	0.52988422	211.78125
0	S=C(Nc1ccccc1)N(C)CC(=O)C1(C)CCC(C)C1(C)C	147	12	0.5	1	6	3.3583739	8.7405949	1249	39	6	51	71.977135	1.4113163	28	11	0.21153846	6	52	2	11	0.21153846	44	0	15.665628	13.085422	8.6956091	6.3920641	0	332.51199	23	0	19	0	0	0	2	1	0	1	24	17.250711	13.966255	10.681376	7.3912473	0	0.43892586	5.5849624	120	1.8969693	1.48062	-1.48062	0.10394283	0.19953226	105.1739	43.050026	40.003525	8.458519	0	0	0	65.151123	111.75542	0	0	0	13.703812	0	0.96461672	0.49215639	0.035383273	0.035383273	0.50784361	0	373.5925	190.61035	13.703812	13.703812	196.68596	0	1.4809999	-1.4809999	1.4809999	-1.4809999	0.1039838	0.19918974	0.96461672	0.49215639	0.035383273	0.035383273	0.50784361	0	373.5925	190.61035	13.703812	13.703812	196.68596	0	0.1039838	0.19918974	19.326389	7.4861112	3.9837031	17.177704	6.6163568	3.5058484	4.9414701	58.012203	35.347797	9.878624	2	0	0	1	16	44.951431	0	0	5.6825762	284.70078	28.324696	0	4.1187	0	27.107197	23.862217	18.439579	4.4107962	32.897186	0	88.215919	37.736813	181.25284	10.05867	23.862217	3.1243138	4.4107962	0	20.767498	125.95274	24.411711	211.39328	64.43	0.68917906	387.29633	482.47549	4.0180001	6.8027182	-162.45786	-1324.9824	12.7804	-8.3512297	8.3512297	-0.24609999	101.01565	16.796734	-0.79521132	52.209198	0.26432177	1.263785	0.62958127	8.5302696	3.7542553	22.585541	53.00441	5.0394874	-164.33357	-1305.5396	36.6493	-8.5987101	8.5987101	-0.20468999	0.54335576	4889.6934	3.8347509	7.3682528	-151.20593	-1302.9915	0.12142	-8.4546804	8.4546804	-0.66665	580.81659	404.04428	176.77231	571.63171	9.1848564	598.38959	261.7998	227.27197	336.58978	0.69564867	0.30435136	0.98418629	0.015813695	1.0302557	0.45074433	381.23349	0.94054484	0.12584862	3.4013116	1.9723188	1.2066203	353.53125
0	P(CN(CP(c1ccccc1)c1ccccc1)CC[P+]([O-])(O)O)(c1ccccc1)c1ccccc1	147	12	0.5	1	6	3.4186449	10.037636	3558	50	24	65	100.13148	1.5404843	30	13	0.19117647	24	68	0	13	0.19117647	44	0	22.150244	16.375433	16.368471	8.1427345	1	521.474	35	0	28	0	0	0	1	3	3	0	38	24.512014	19.279964	16.994114	11.765986	0	0.33549348	6.2479277	178	1.5149423	2.7129898	-2.7129898	0.10681719	0.12632021	38.784641	104.06032	20.648346	20.475479	0	13.666999	0	29.425676	260.01428	0	0	15.729136	0	19.859512	0.90576047	0.62186867	0.068090819	0.094239533	0.37813133	0.026148707	473.40875	325.02863	35.58865	49.255646	197.63579	13.666999	2.72	-2.711	2.72	-2.711	0.10661764	0.12652157	0.90576047	0.62186867	0.068090819	0.094239533	0.37813133	0.026148707	473.40875	325.02863	35.58865	49.255646	197.63579	13.666999	0.10661764	0.12652157	28.01939	14.235294	9.0572319	24.532089	12.412798	7.8743806	8.7003393	83.679787	54.434212	15.598171	4	0	0	2	30	15.729136	0	0	0	432.83014	13.666999	31.458273	3.5767	66.473343	3.1243138	0	65.699646	0	0	0	352.86368	0	62.09663	15.08086	22.433765	45.738251	0	0	1.4256408	352.86368	65.699646	62.09663	87.949997	0.74480432	522.66437	700.14899	3.786	4.4129	-240.63351	-2274.9331	-61.189861	-8.33461	8.33461	0.20646	75.331749	14.142385	-1.5071676	65.651543	0.030632138	-0.69694084	-1.5022824	9.38904	2.1272161	-12.379574	67.158714	5.6842971	-244.87271	-2234.2634	-67.034714	-9.1683197	9.1683197	-0.87089998	0.87118775	10108.791	4.402844	3.1524417	-224.91275	-2184.8464	-62.720482	-8.4881401	8.4881401	0.078390002	780.98206	449.08112	331.90097	702.76862	78.213463	1221.5006	899.78351	117.18015	321.7171	0.57502103	0.42497897	0.89985245	0.10014758	1.5640572	1.152118	550.88397	1.02665	0.37077439	3.4510341	2.460422	2.1013777	507.9375
0	O=C1N2C=Cc3ccccc3C2=Cc2ccccc12	147	9	0.44444445	0.80000001	5	2.845685	8.2228479	624	35	12	30	39.666103	1.3222034	11	0	0	12	33	3	0	0	18	0	10.206315	9.350853	6.2635961	5.3540592	0	245.28099	19	0	17	0	0	0	1	1	0	0	22	12.819627	11.242276	9.3433371	7.6910715	0	0.53475124	5.4594316	108	1.5739698	1.0945926	-1.0945926	0.24070095	0.25859573	21.162994	53.618797	0	0	0	12.949531	0	41.181789	85.784325	0	0	0	13.566921	0	0.88383448	0.61565912	0.059435125	0.11616553	0.38434085	0.056730412	201.74791	140.53304	13.566921	26.516451	87.731323	12.949531	1.094	-1.095	1.094	-1.095	0.24040219	0.2584475	0.88383448	0.61565912	0.059435125	0.11616553	0.38434085	0.056730412	201.74791	140.53304	13.566921	26.516451	87.731323	12.949531	0.24040219	0.2584475	12.719008	5.0800781	2.0860119	8.1129255	3.1503892	1.2652528	1.3452039	39.156723	14.963277	7.4388132	1	0	0	0	15	13.566921	0	0	0	187.21861	19.649082	0	3.6248	0	8.3830976	0	0	36.604515	0	0	161.11658	35.286369	0	7.59585	23.862217	3.1243138	0	12.7423	2.7567475	158.35983	40.545151	0	20.309999	0.70998013	228.26436	345.47586	3.8110001	2.8995459	-123.74753	-790.63538	54.315762	-8.0567703	8.0567703	-0.74905998	66.926476	4.5677571	0.41494474	54.879337	0.0000572	-1.7360686	1.6596959	5.2293167	0.044756711	0.59031302	54.464394	2.6274834	-123.85815	-786.55182	45.70145	-8.0157204	8.0157204	-0.81203002	0.50885153	2564.9683	3.2337694	2.8408382	-114.4093	-773.11707	37.705078	-8.1031103	8.1031103	-0.87187999	444.24817	240.61008	203.63811	405.72061	38.527565	263.22742	222.98373	36.97197	40.243694	0.54161185	0.45838815	0.91327471	0.086725317	0.59252334	0.50193506	250.81143	0.96259403	0.000000212	3.2690313	1.7872889	0.001505565	254.8125
0	Clc1ccc(Cl)c(N2C(=O)C3ON=C(C(=O)c4ccc(OC)cc4)C3C2=O)c1	147	14	0.5	1	7	3.5041237	9.3211126	2006	50	12	40	73.537308	1.8384328	12	5	0.11627907	12	43	4	5	0.11627907	27	0	15.899608	10.696153	8.9301014	5.25876	0	419.22	28	0	19	2	0	0	2	5	0	0	31	19.999271	12.3006	13.417923	7.0993195	0	0.39893496	5.9541965	154	1.4608505	2.212177	-2.212177	0.120731	0.15727128	35.991329	66.597061	6.6995511	4.9049287	21.408051	12.949531	0	85.784325	59.163895	10.885262	0	5.9023595	40.700764	2.503756	0.76388508	0.57976151	0.13891982	0.23611493	0.42023852	0.097195119	270.02637	204.94037	49.106876	83.464462	148.55046	34.357582	2.2119999	-2.21	2.2119999	-2.21	0.12070525	0.15746607	0.76388508	0.57976151	0.13891982	0.23611493	0.42023852	0.097195119	270.02637	204.94037	49.106876	83.464462	148.55046	34.357582	0.12070525	0.15746607	21.240376	8.6257086	3.8797061	17.215298	6.9334683	3.1002305	4.2629185	52.011517	22.644484	10.232966	4	0	0	0	15	51.586025	0	0	0	227.39688	64.621315	0	3.1817	14.124202	18.961926	65.411842	0	31.458588	54.78373	0	130.50351	0	86.297462	10.27575	82.805412	30.39975	7.53511	14.897653	9.7579603	123.50229	18.961926	113.68115	85.269997	0.89185929	353.49081	470.05173	3.243	4.1067786	-232.21896	-1587.6831	-0.12651999	-9.6233902	9.6233902	-0.82119	108.54055	42.925861	-4.8407979	41.863304	0.43167877	-4.8465605	-0.14042982	5.3127451	0.30335331	18.147388	46.704102	3.651957	-231.06203	-1569.843	-50.638229	-9.5395603	9.5395603	-0.92839998	0.409219	8472.6592	4.4956126	4.1122737	-210.63495	-1553.4004	-38.18008	-9.3389997	9.3389997	-0.84903997	618.47131	262.53336	355.93796	496.91882	121.5525	580.72375	786.62286	93.404602	205.89911	0.42448753	0.57551247	0.80346298	0.196537	0.93896639	1.2718825	373.43506	1.2283148	0.053221975	4.3302937	1.7936518	0.99899393	341.29688
0	BrC([N+](=O)[O-])C(Br)c1cccc(c1)C(Br)C(Br)[N+](=O)[O-]	147	10	0.5	1	5	3.156678	8.3533325	837	31	6	28	59.386658	2.1209521	8	6	0.21428572	6	28	2	6	0.21428572	20	0	16.002066	5.6188021	8.8476524	3.0653841	1	539.79999	20	4	10	0	0	0	2	4	0	0	20	15.447229	6.2925286	9.2517958	3.9663265	0	0.4689956	5.321928	96	2.6311729	1.4881506	-1.4881506	0.19054221	0.17684343	8.0560684	25.592316	8.5307722	0	0	6.3792577	0	91.666779	136.26932	0	0	0	67.862099	0	0.78440559	0.85898799	0.19706924	0.2155944	0.141012	0.01852515	270.11523	295.79819	67.862099	74.241356	48.558414	6.3792577	1.488	-1.4859999	1.488	-1.4859999	0.19086021	0.17698519	0.78440559	0.85898799	0.19706924	0.2155944	0.141012	0.01852515	270.11523	295.79819	67.862099	74.241356	48.558414	6.3792577	0.19086021	0.17698519	18.049999	7.8520408	4.7647057	23.105373	10.181877	6.2368045	11.762804	40.542343	16.417656	8.5261545	0	0	0	0	16	0	0	0	0	268.19739	67.862099	0	4.7449999	0	14.171232	7.7029963	101.87002	6.37115	0	0	70.572739	8.5606508	183.81638	8.9418802	14.171232	0	101.87002	22.634798	0	70.572739	0	183.81638	91.639999	1.3828936	344.3566	390.34094	5.7589998	5.6245513	-194.81415	-1109.3754	51.092548	-10.31846	10.31846	-1.1836801	48.545574	16.197741	-5.8210497	27.053869	0.026893198	-11.128226	0.11379541	3.3172524	0.2829389	1.8360237	32.87492	5.8115911	-194.15298	-1105.6451	74.951439	-10.29814	10.29814	-1.27965	1.5716959	7982.5938	3.8455245	5.5731645	-182.79333	-1105.2002	29.16172	-10.38636	10.38636	-1.59399	531.80548	91.942131	439.86337	410.1459	121.65958	136.80989	653.63696	347.92123	516.82709	0.17288676	0.82711321	0.7712329	0.22876707	0.25725549	1.2290902	337.92889	1.7408515	0.17563953	2.6597388	1.615504	1.1146798	310.07812
0	[S+2]([O-])([O-])(NN=C1C=CC(C)(CC1)c1ccccc1)c1ccc(C)cc1	147	15	0.46666667	0.875	8	3.6276219	8.9523411	1696	39	12	47	72.519615	1.5429707	22	6	0.12244898	12	49	2	7	0.14285715	35	0	15.253522	12.265066	9.7718	7.0998411	0	354.474	25	0	20	0	0	0	2	2	0	1	27	17.916002	14.001789	11.889595	9.339119	0	0.42433795	5.7548876	132	1.4268823	1.5313176	-1.5313176	0.18517558	0.16001971	73.86322	65.643867	0	0	0	4.1846013	0	77.332092	98.54509	0	0	41.437561	0	0	0.87362504	0.60196918	0.11478345	0.12637493	0.39803082	0.011591487	315.38428	217.31474	41.437561	45.622166	143.69168	4.1846013	1.5319999	-1.531	1.5319999	-1.531	0.1853786	0.16002613	0.87362504	0.60196918	0.11478345	0.12637493	0.39803082	0.011591487	315.38428	217.31474	41.437561	45.622166	143.69168	4.1846013	0.1853786	0.16002613	19.753086	8.3471403	5.0416665	16.063387	6.7258358	4.0344653	4.3215885	56.573444	31.186554	10.228188	3	0	0	1	19	41.437561	0	0	11.81367	272.92902	16.805161	0	3.9372201	16.282475	50.928436	6.6407428	0	6.37115	18.213741	0	194.07503	37.736813	66.652031	10.11035	48.171688	16.663008	17.83321	6.37115	0	231.81184	2.7567475	73.29277	58.529999	0.73381215	361.00644	483.05823	5.3600001	5.637558	-178.23375	-1351.2367	31.442869	-9.5254803	9.5254803	-0.76595998	56.247772	9.7434101	-2.101392	49.842693	0.039394807	-6.240705	0.44351101	6.7197943	1.697032	-10.541031	51.944088	7.4047294	-179.85896	-1338.3373	164.27208	-9.5578604	9.5578604	-1.63678	1.5794553	6378.4272	4.241941	5.9262309	-164.97356	-1318.312	21.77985	-9.5047598	9.5047598	-0.70054001	611.11902	373.4758	237.6432	543.3125	67.806511	572.16492	363.83176	135.83261	208.33319	0.61113435	0.38886568	0.8890453	0.11095467	0.93625778	0.59535336	383.23587	1.0259275	0.10189851	4.1314974	1.7696743	1.3188378	345.51562
0	O=C1CCC2(C)C=3CCC4(C)C(=O)CCC4C=3CCC2C1	147.5	10	0.5	1	5	2.9431849	8.50912	802	44	0	47	56.14362	1.1945451	26	2	0.039999999	0	50	3	2	0.039999999	47	0	13.335158	12.518661	8.7238922	8.3156443	0	286.41498	21	0	19	0	0	0	0	2	0	0	24	14.828063	12.828063	9.9491606	8.7944603	0	0.49641782	5.5849624	126	1.6264819	1.0897144	-1.0897144	0.12827505	0.27291584	137.00398	0	16.917038	0	0	0	0	52.207878	41.912434	0	0	0	27.133842	0	0.90139431	0.44064352	0.098605707	0.098605707	0.55935645	0	248.04134	121.25416	27.133842	27.133842	153.92102	0	1.091	-1.09	1.091	-1.09	0.12832265	0.27247706	0.90139431	0.44064352	0.098605707	0.098605707	0.55935645	0	248.04134	121.25416	27.133842	27.133842	153.92102	0	0.12832265	0.27247706	14.583333	4.7468772	1.9262782	12.809166	4.1408291	1.6715046	2.5257411	52.380619	30.339382	8.278327	2	0	0	0	17	27.133842	0	0	0	209.92751	16.917038	0	4.2315001	0	11.375222	47.724434	0	8.8215923	6.37115	0	0	169.81564	66.652031	8.1787004	47.724434	0	8.8215923	6.37115	0	169.81564	11.375222	66.652031	34.139999	0.68369514	275.17517	418.92206	1.6440001	1.909474	-148.87425	-1177.6758	-101.91606	-9.4143	9.4143	0.78491998	50.386028	10.603862	-1.4392368	34.116108	0.11391491	-7.0204959	0.037797686	7.3951626	0.018728249	-1.8808186	35.555347	1.5964376	-149.28894	-1160.6985	-73.259857	-9.8340998	9.8340998	0.31847	0.38801643	3398.8552	3.4448352	1.7688694	-140.55128	-1160.6614	-104.54951	-9.5788603	9.5788603	0.65903997	491.64322	371.58707	120.05614	424.3317	67.311539	405.40152	130.86119	251.53094	274.54031	0.75580639	0.24419363	0.86308867	0.13691136	0.82458478	0.26617107	315.17761	0.96162838	0.16720398	2.9131572	1.5895957	1.1912069	297.84375
0	O=C(OC1CCC2(C)C(=CCC3C4CCC(O)(C#Cc5ccccc5)C4(C)CCC32)C1)C	147.5	17	0.47058824	0.8888889	9	3.7293208	9.6830769	2962	63	6	68	82.19384	1.2087328	36	8	0.11111111	6	72	2	9	0.125	63	1	19.694067	18.430357	12.424636	11.557079	1	432.604	32	0	29	0	0	0	0	3	0	0	36	22.562267	19.85516	15.250586	13.356739	0	0.36708876	6.1699252	184	1.2732915	1.9605409	-1.9605409	0.13226187	0.19176751	140.38702	34.76263	0	0	10.324173	14.708499	0	94.120316	120.3405	0	0	0	13.566921	10.271297	0.8885451	0.54346442	0.054365408	0.11145488	0.45653555	0.057089478	389.61047	238.29903	23.838217	48.870888	200.18233	25.032671	1.961	-1.964	1.961	-1.964	0.13207547	0.19144602	0.8885451	0.54346442	0.054365408	0.11145488	0.45653555	0.057089478	389.61047	238.29903	23.838217	48.870888	200.18233	25.032671	0.13207547	0.19144602	23.728395	8.8966837	4.078125	19.909019	7.4202437	3.3870544	4.6165557	77.450546	42.22945	12.673702	2	0	0	1	28	13.566921	0	0	0	360.66248	17.212255	13.566921	5.6637082	25.385227	7.7454643	41.330753	34.061146	16.417963	3.185575	0	105.85911	150.94725	99.978043	12.55268	34.862103	25.385227	13.232388	46.900948	0	256.80634	7.7454643	99.978043	46.529999	0.67826039	438.48135	637.81403	6.1630001	2.5590687	-224.18071	-2062.0452	-81.418198	-9.1549797	9.1549797	-0.016550001	101.59343	15.741479	-3.1120005	58.648598	0.042477779	-5.1808987	0.40667197	11.062862	0.20582889	15.691339	61.760597	2.3220963	-224.72603	-2035.3361	-36.54697	-9.0212402	9.0212402	-0.10953	0.45842597	11730.116	5.2072196	2.2787969	-211.25104	-2036.28	-61.500462	-9.3042002	9.3042002	-0.067129999	731.5495	507.00296	224.54652	659.10779	72.441666	994.23279	441.00937	282.45645	553.22345	0.69305354	0.30694646	0.90097505	0.099024974	1.359078	0.60284281	478.76556	0.95834738	0.064255379	4.765841	1.7744547	1.2080761	451.40625
0	OC1CCC2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1	147.5	15	0.46666667	0.875	8	3.5490704	9.3020458	2022	54	0	74	77.033737	1.0409964	46	11	0.14285715	0	77	1	11	0.14285715	76	0	19.344191	18.896976	12.629845	12.371646	0	386.664	28	0	27	0	0	0	0	1	0	0	31	20.104084	19.104084	13.253692	12.676341	0	0.39893496	5.9541965	158	1.4606847	1.5377194	-1.5377194	0.1364287	0.25458083	183.41161	13.4357	0	0	10.324173	0	0	69.610504	134.30577	0	0	0	0	7.7675405	0.95680678	0.50538653	0.018544687	0.043193229	0.49461347	0.024648543	400.76358	211.68382	7.7675405	18.091713	207.17148	10.324173	1.541	-1.541	1.541	-1.541	0.13627514	0.25373134	0.95680678	0.50538653	0.018544687	0.043193229	0.49461347	0.024648543	400.76358	211.68382	7.7675405	18.091713	207.17148	10.324173	0.13627514	0.25373134	21.240376	7.921875	3.6548443	20.639818	7.6894631	3.5448589	5.6681828	78.994476	50.287521	11.804273	1	0	0	1	27	0	0	0	0	360.66248	0	13.566921	7.3887	25.385227	0	6.4686494	0	26.464777	3.185575	0	17.643185	207.55246	166.63008	11.90528	0	25.385227	26.464777	9.6542244	0	225.19565	0	166.63008	20.23	0.62312889	418.85529	620.52008	7.2729998	1.5953209	-191.41283	-1892.599	-118.59737	-9.1743498	9.1743498	1.31618	97.63269	27.453291	-0.38839093	55.244522	0.077014714	-1.0879964	0.50497806	12.664874	0.093813874	1.6880149	55.632912	1.245371	-192.00806	-1865.3494	-42.9953	-9.5163097	9.5163097	0.89091998	0.33501717	8572.1484	4.7084503	1.5993811	-182.35789	-1875.715	-109.98301	-9.3223104	9.3223104	1.17101	684.93005	535.52277	149.4073	644.51508	40.415009	825.2406	230.23665	386.11548	595.00397	0.78186488	0.21813512	0.94099396	0.059006039	1.2048538	0.33614621	461.09421	0.86793262	0.086362533	4.5274668	1.6924938	1.3305094	445.5
0	O=C1CCC2(C)C3CCC4(C)C(=O)CCC4C3CCC2(C)C1	147.5	10	0.5	1	5	2.9437993	8.6512289	891	49	0	52	60.777584	1.1687998	30	3	0.054545455	0	55	2	3	0.054545455	53	0	14.412508	13.596012	9.3518839	8.9436359	0	302.45801	22	0	20	0	0	0	0	2	0	0	25	15.750712	13.750712	10.301096	9.1463957	0	0.47938794	5.643856	134	1.6672881	1.1652148	-1.1652148	0.11969563	0.25522426	154.06552	0	16.917038	0	0	0	0	52.207878	56.243034	0	0	0	27.133842	0	0.91149139	0.44226748	0.088508591	0.088508591	0.55773252	0	279.43347	135.58475	27.133842	27.133842	170.98256	0	1.166	-1.165	1.166	-1.165	0.11921098	0.25493562	0.91149139	0.44226748	0.088508591	0.088508591	0.55773252	0	279.43347	135.58475	27.133842	27.133842	170.98256	0	0.11921098	0.25493562	15.5232	4.7619047	1.91484	14.249318	4.3524628	1.744778	2.8190739	56.807789	34.712212	8.7381239	2	0	0	0	18	27.133842	0	0	0	237.12743	16.917038	0	4.5574002	0	11.375222	47.724434	0	13.232388	0	0	0	169.81564	99.978043	8.6358004	47.724434	0	13.232388	0	0	169.81564	11.375222	99.978043	34.139999	0.67324656	306.56732	449.25296	3.4419999	1.7456603	-156.80353	-1333.4832	-102.02015	-10.12269	10.12269	0.86925	106.68495	27.060791	-0.94648492	47.664188	0.2414742	-5.6083922	0.5877586	11.865435	0.077974007	19.26531	48.610672	1.639176	-157.24254	-1312.8386	-46.541859	-10.49238	10.49238	0.64889002	0.33646095	3584.9751	3.44279	1.6312897	-148.36066	-1317.2255	-107.27005	-10.35122	10.35122	0.79373997	502.49271	371.86426	130.62846	434.81616	67.676559	433.59372	152.18216	241.23579	281.41156	0.74003911	0.25996092	0.86531836	0.13468167	0.86288559	0.30285445	325.34625	0.94458163	0.18753701	2.8601892	1.5799332	1.2386205	320.20312
0	O=[N+]([O-])C1C(OC(O)(C)CC1c1ccccc1)c1ccccc1N	147.5	10	0.5	1	5	2.9923785	8.9341908	1182	40	12	44	68.717781	1.5617677	20	6	0.13043478	12	46	1	6	0.13043478	33	0	13.331832	10.63531	7.8193083	6.2438526	0	328.36798	24	0	18	0	0	0	2	4	0	0	26	17.319626	12.03517	11.388647	8.0614614	0	0.43739632	5.7004399	128	1.8671131	2.0976996	-2.0976996	0.11992925	0.1738258	47.229755	42.653858	21.503412	6.013473	10.324173	3.1459606	0	33.211121	98.03923	0	0	0	33.931049	16.922417	0.79447651	0.5818488	0.16248439	0.20552348	0.41815117	0.043039083	248.65085	182.10382	50.853462	64.323601	130.87064	13.470133	2.0969999	-2.0969999	2.0969999	-2.0969999	0.12017167	0.17405818	0.79447651	0.5818488	0.16248439	0.20552348	0.41815117	0.043039083	248.65085	182.10382	50.853462	64.323601	130.87064	13.470133	0.12017167	0.17405818	18.781065	7.7091413	4.2332363	14.554942	5.90347	3.213907	3.5801945	50.423859	24.376141	8.9426785	2	0	0	2	18	2.503756	0	0	17.742489	214.41367	40.6306	13.566921	2.9633	58.282413	7.0856161	14.981856	50.935009	6.37115	0	4.4107962	158.78867	25.337055	36.082764	8.9997597	18.085505	25.385227	50.935009	21.232563	2.7567475	210.55424	0	33.326015	101.3	0.7561208	312.97446	434.27979	3.7320001	5.8466558	-185.27896	-1422.4792	-48.75898	-8.5230198	8.5230198	0.14406	84.052017	15.070987	-10.076491	45.334568	0.029201318	-4.7419844	0.95032644	6.2450733	3.7747719	16.421864	55.411057	2.9081838	-185.71829	-1399.2994	-7.5900402	-9.1042299	9.1042299	-0.1452	1.2521467	3660.6501	3.3388638	6.2606087	-170.71443	-1397.6447	-43.183022	-8.5248899	8.5248899	-0.054079998	538.88324	313.73517	225.14807	449.84909	89.034157	657.90265	472.1355	88.587112	185.76718	0.5821951	0.4178049	0.83478022	0.16521975	1.2208631	0.8761369	337.18372	1.066238	0.18470168	2.929975	1.9768277	1.2592134	307.96875
0	Clc1ccc(cc1)c1oc(cc1)C=CC(=O)c1occc1	147.5	13	0.46153846	0.85714287	7	3.481447	8.4406452	1080	26	16	32	47.704498	1.4907656	11	4	0.11764706	16	34	2	5	0.14705883	16	0	11.709491	9.350853	6.7172217	5.0980763	1	298.72501	21	0	17	1	0	0	0	3	0	0	23	14.656489	11.242276	10.220346	7.3409014	0	0.48250595	5.523562	108	1.3675311	1.5578206	-1.5578206	0.14182413	0.2950843	6.7282863	61.158745	21.182425	8.458519	8.458519	0	0	122.54904	29.581947	0	0	0	13.566921	5.0075121	0.90229946	0.61695123	0.067130379	0.097700551	0.38304877	0.030570172	249.65897	170.70541	18.574432	27.032953	105.9865	8.458519	1.561	-1.5599999	1.561	-1.5599999	0.14157592	0.29487181	0.90229946	0.61695123	0.067130379	0.097700551	0.38304877	0.030570172	249.65897	170.70541	18.574432	27.032953	105.9865	8.458519	0.14157592	0.29487181	15.879017	7.5130072	4.260355	11.140998	5.1692395	2.8873923	2.742404	41.840721	17.235277	8.265811	1	0	0	0	14	13.566921	0	0	0	216.45366	38.841591	0	5.1153998	0	5.6876111	0	0	34.759857	19.014692	0	190.83009	17.643185	39.148643	8.1566496	42.876907	0	0	10.897642	12.135002	178.69508	23.330795	39.148643	43.349998	0.78871751	276.69193	378.74777	3.9260001	2.1062376	-158.65759	-923.2926	18.920151	-8.6368599	8.6368599	-1.1118701	36.600502	7.602212	-0.65491861	24.319159	0.029535452	-4.2473574	-0.050406024	2.5479426	0.15756908	2.15206	24.974077	1.6763729	-158.13693	-916.05066	-16.059919	-8.6819401	8.6819401	-0.88401002	0.38193104	6407.3979	4.6313229	2.2848513	-146.47705	-905.35803	-1.80846	-8.6811895	8.6811895	-1.08869	542.49377	260.83728	281.65652	491.19391	51.299892	407.16699	439.38419	20.819258	32.217205	0.48081154	0.51918846	0.90543693	0.094563089	0.75054681	0.80993402	309.87384	1.091046	0.009898245	4.1523209	1.8215038	0.4131141	273.79688
0	OC1CCC2(C)C(CCC3C4CCCC4(C)CCC32)C1	147.5	9	0.44444445	0.80000001	5	2.871006	8.3704844	699	40	0	52	55.712242	1.0713893	32	3	0.054545455	0	55	0	3	0.054545455	55	0	13.405033	12.957819	9.2092896	8.9510899	0	276.46399	20	0	19	0	0	0	0	1	0	0	23	13.957819	12.957819	9.5284405	8.9510899	0	0.51481563	5.523562	120	1.6218108	1.1357245	-1.1357245	0.18470699	0.34495744	127.96158	9.1703148	0	0	10.324173	0	0	78.311821	46.196667	0	0	0	0	7.7675405	0.93532485	0.47286683	0.027767783	0.064675145	0.52713317	0.03690736	261.64038	132.27603	7.7675405	18.091713	147.45607	10.324173	1.141	-1.1339999	1.141	-1.1339999	0.18404908	0.34567901	0.93532485	0.47286683	0.027767783	0.064675145	0.52713317	0.03690736	261.64038	132.27603	7.7675405	18.091713	147.45607	10.324173	0.18404908	0.34567901	13.648394	4.4967132	1.8888888	13.648394	4.4967132	1.8888888	3.0686452	55.579376	34.982624	8.2244167	1	0	0	1	19	0	0	0	0	234.19452	0	13.566921	4.7800999	25.385227	0	6.4686494	0	17.643185	0	0	0	188.68405	66.652031	8.2350798	0	25.385227	17.643185	6.4686494	0	188.68405	0	66.652031	20.23	0.64146513	279.73209	430.98834	5.2490001	1.836391	-138.61923	-1184.5652	-107.9312	-10.17599	10.17599	3.2594299	86.579285	20.891907	-0.73520678	41.168541	0	-1.26781	0.30580133	8.7527428	0.02043107	15.460295	41.903748	1.6243845	-139.04028	-1164.9785	-52.91045	-10.9193	10.9193	2.7658	0.35942936	3077.5527	3.336441	1.6752928	-131.86211	-1167.052	-75.875427	-10.40114	10.40114	2.9741399	491.19241	390.33881	100.85361	447.08832	44.104118	445.37659	114.368	289.4852	331.00861	0.79467595	0.20532404	0.91021013	0.089789897	0.90672529	0.23283745	320.99408	0.89402735	0.15579487	3.0232756	1.5103241	1.1933129	309.23438
0	s1c2ccccc2[nH0]c1C=1C(=N)N(N=C(C=1C)C(=O)OCC)c1ccccc1	147.5	11	0.45454547	0.83333331	6	3.2771637	9.365983	1884	48	15	46	76.786537	1.6692724	18	7	0.14285715	16	49	4	8	0.1632653	29	0	16.286142	12.403259	9.6848431	6.1951408	0	390.46698	28	0	21	0	0	0	4	2	0	1	31	19.672998	14.26722	13.596556	8.41745	0	0.39893496	5.9541965	150	1.5499296	2.0873015	-2.0873015	0.15056098	0.14876319	36.476467	75.269638	0	46.269745	0	0	14.708499	80.653206	73.529427	0	9.4210396	0	31.446301	2.503756	0.86858916	0.53352803	0.091688	0.13141085	0.466472	0.039722845	321.61954	197.55373	33.950058	48.658558	172.72435	14.708499	2.0869999	-2.089	2.0869999	-2.089	0.15045519	0.14887506	0.86858916	0.53352803	0.091688	0.13141085	0.466472	0.039722845	321.61954	197.55373	33.950058	48.658558	172.72435	14.708499	0.15045519	0.14887506	21.240376	9.4276857	4.396462	15.282032	6.6937375	3.092171	3.6533539	57.866276	28.131725	11.098558	4	0	0	1	16	28.670536	0	0	0	251.51413	57.177086	17.742489	4.4863701	3.0017917	29.615662	34.862103	20.926258	0.92957383	19.848583	0	196.53613	0	100.68646	11.29297	34.862103	33.448536	34.673759	4.115149	8.8322506	158.78867	33.75639	97.929718	78.639999	0.76853532	370.27808	508.06644	4.9679999	2.2010701	-199.28978	-1522.9606	92.649567	-8.7045698	8.7045698	-1.03203	84.326424	14.243867	1.7780118	53.8172	0.03777625	-4.2813249	0.29301098	5.7557998	0.51106358	10.178769	52.039188	3.0545354	-201.1487	-1520.2502	49.81115	-8.9307899	8.9307899	-1.0712399	0.50022948	6999.9526	4.2340441	2.9745266	-181.46075	-1486.4303	70.965942	-8.5471201	8.5471201	-1.22615	663.82196	391.49329	272.32867	601.70618	62.115807	817.04651	568.89459	119.16461	248.1519	0.58975643	0.41024354	0.90642703	0.093572989	1.2308217	0.85699874	398.72491	1.0901666	0.062102024	3.7866867	2.9102073	0.94365281	358.17188
0	S1C(=Nc2cc(OC)c(OC)cc2C1c1oc(C)cc1)c1oc(C)cc1	147.5	11	0.45454547	0.83333331	6	3.2141068	9.1462994	1551	42	16	45	71.984207	1.599649	19	8	0.16666667	16	48	1	8	0.16666667	31	0	15.846403	12.541451	9.111352	5.3034182	0	369.44098	26	0	20	0	0	0	1	4	0	1	29	18.258783	14.016144	12.58405	7.0873537	0	0.42228913	5.8579812	142	1.5345056	2.0471509	-2.0471509	0.078030832	0.22635546	77.796173	62.780579	50.968208	8.458519	0	0	0	111.02478	19.760618	0	0	5.6825762	0	10.015024	0.95469493	0.42276686	0.045305088	0.045305088	0.57723314	0	330.78888	146.483	15.6976	15.6976	200.00348	0	2.0510001	-2.0450001	2.0510001	-2.0450001	0.078010723	0.22640587	0.95469493	0.42276686	0.045305088	0.045305088	0.57723314	0	330.78888	146.483	15.6976	15.6976	200.00348	0	0.078010723	0.22640587	19.322235	8.1632652	3.9381688	15.174116	6.3446412	3.0381761	3.7028587	55.077068	32.034931	10.260922	1	0	0	0	13	5.6825762	0	0	0	251.13849	76.141304	0	5.28864	21.999775	1.1219065	0	0	24.980858	106.56796	0	105.85911	2.7759552	112.11517	10.2179	19.014692	38.785305	0	38.243671	2.7567475	105.85911	1.1219065	169.63931	57.099998	0.76956654	346.48648	480.06375	3.4347401	1.4978431	-195.1787	-1460.6351	-3.32534	-8.4441299	8.4441299	-0.89648002	64.601166	11.602415	-0.39978775	33.022392	0.037493777	-8.1376896	0.80939549	2.4767351	0.6132322	16.652735	33.42218	1.3664092	-197.23546	-1455.5448	-65.499481	-8.6019897	8.6019897	-0.98843002	0.45492038	5465.5635	3.8463156	1.5166703	-181.34268	-1430.9943	-27.65764	-8.6713104	8.6713104	-1.04396	639.1535	433.82715	205.32634	615.36554	23.787956	889.77948	419.89236	228.50081	469.88712	0.67875266	0.32124731	0.96278208	0.037217908	1.3921218	0.65695077	384.87668	1.0744933	0.16776089	3.7249959	2.1084743	1.525707	343.82812
0	s1cccc1C=C(C#N)c1sc2ccccc2[nH0]1	147.5	9	0.44444445	0.80000001	5	3.0245912	8.0368547	619	23	14	26	40.908463	1.5734024	8	3	0.10714286	15	28	1	4	0.14285715	11	1	10.962719	7.6188021	7.0750866	3.8600423	0	268.36401	18	0	14	0	0	0	2	0	0	2	20	12.372033	9.2507124	8.8645048	5.6161566	0	0.53921634	5.321928	94	1.5575458	1.0911968	-1.0911968	0.17088963	0.23673873	12.940999	38.765793	20.299505	39.521236	0	0	0	28.694408	65.459122	14.230966	17.742489	0	5.6825762	0	0.97664732	0.54167473	0.023352692	0.023352692	0.45832524	0	237.65453	131.80956	5.6825762	5.6825762	111.52753	0	1.09	-1.092	1.09	-1.092	0.1706422	0.23626374	0.97664732	0.54167473	0.023352692	0.023352692	0.45832524	0	237.65453	131.80956	5.6825762	5.6825762	111.52753	0	0.1706422	0.23626374	13.005	5.9698215	2.9629629	9.6495209	4.3448277	2.125741	2.3291948	37.974342	15.285656	7.848907	2	0	0	0	14	23.425066	0	0	0	198.8425	15.375164	0	4.4219842	0	16.78553	0	47.661102	2.2879751	0	0	127.75062	17.643185	62.555374	7.7423	0	47.844887	0	18.889721	6.0755024	121.67512	17.643185	62.555374	36.68	0.80342561	243.3371	334.02472	3.74	2.3899834	-117.18992	-685.09949	133.30766	-8.8330002	8.8330002	-1.3663501	37.986488	10.222651	0.3008284	25.403559	0.000226362	-1.2171282	-1.1101968	3.4403727	1.085423	0.029876918	25.102732	1.9443444	-120.19434	-687.09192	116.23843	-8.94069	8.94069	-1.45476	0.3931191	3637.7949	3.6817727	2.4890351	-107.3291	-662.30212	144.01765	-9.1680498	9.1680498	-1.68872	479.52194	264.72653	214.79541	469.61807	9.9038706	288.55191	234.55659	49.931118	53.995327	0.55206341	0.44793656	0.97934639	0.020653633	0.60174912	0.48914674	264.2598	1.0727185	0.000111169	3.9674354	1.4730216	0.041831419	250.17188
0	O=C1CC(C)(C)CC(=O)C1=NNc1ccccc1	147.5	10	0.5	1	5	3.1079597	8.0218878	641	25	6	34	51.670769	1.5197284	16	4	0.11428571	6	35	3	5	0.14285715	26	0	10.564675	8.8009653	5.9303589	4.8248973	0	244.29399	18	0	14	0	0	0	2	2	0	0	19	13.173362	9.7591486	8.4779634	6.0067668	0	0.52150291	5.2479277	92	1.8172113	1.3561964	-1.3561964	0.13743202	0.21402411	66.756035	21.326929	0	32.235603	0	0	0	24.509808	74.260063	0	13.296394	0	27.133842	0	0.89544553	0.53637803	0.10455448	0.10455448	0.463622	0	232.38484	139.2001	27.133842	27.133842	120.31857	0	1.359	-1.355	1.359	-1.355	0.13686535	0.21402214	0.89544553	0.53637803	0.10455448	0.10455448	0.463622	0	232.38484	139.2001	27.133842	27.133842	120.31857	0	0.13686535	0.21402214	14.409972	5.9698215	3.9958377	10.610369	4.3094049	2.8422801	2.5402429	39.112686	20.067312	6.9898686	3	0	0	1	10	36.554882	0	0	9.4210396	169.47636	30.316141	0	2.4126999	0	32.020199	47.724434	0	0	16.663008	0	88.215919	37.736813	69.408775	7.0528698	47.724434	16.663008	0	0	20.644976	125.95274	14.131969	66.652031	58.529999	0.72342271	259.51868	337.69193	2.076	3.0553699	-132.96725	-832.61993	-15.37787	-8.8395596	8.8395596	-0.66592997	54.981316	9.0408258	1.7164087	35.800426	0.19641872	-2.0328512	0.46487954	3.0795271	1.1669649	6.3992376	34.084019	2.6402431	-133.28609	-825.90521	-9.6784496	-8.7666101	8.7666101	-0.67256999	0.75187039	3011.2322	3.5108778	3.1935823	-122.12195	-816.33344	-24.03289	-8.8065996	8.8065996	-0.80800998	480.47021	288.30798	192.16223	422.30267	58.167522	391.81055	260.37982	96.145737	131.43071	0.60005379	0.39994621	0.87893623	0.12106375	0.81547314	0.5419271	271.67218	1.0053251	0.051379893	3.7433963	1.3272524	0.84852064	243
0	O=C(N)[nH0]1[nH0]c(C)cc1	147.5	5	0.40000001	0.66666669	3	2.1377439	6.0031919	87	8	5	16	27.983988	1.7489992	7	3	0.1875	5	16	1	3	0.1875	10	0	5.0347261	3.1547005	2.5202203	1.1220084	0	125.131	9	0	5	0	0	0	3	1	0	0	9	6.8533711	3.5689142	4.1983771	1.4855986	0	0.7642045	4.1699252	42	2.3483274	0.99406028	-0.99406028	0.34246084	0.35227829	29.542074	15.230323	0	17.238026	0	0	17.440542	31.002581	0	0	9.4210396	13.566921	0	6.6511192	0.731188	0.43286833	0.14431909	0.26881203	0.5671317	0.12449294	102.43404	60.641663	20.21804	37.658585	79.450966	17.440542	0.991	-0.99400002	0.991	-0.99400002	0.34308779	0.35211268	0.731188	0.43286833	0.14431909	0.26881203	0.5671317	0.12449294	102.43404	60.641663	20.21804	37.658585	79.450966	17.440542	0.34308779	0.35211268	7.1111112	2.7222223	1.704142	4.7801208	1.7251185	1.0187294	0.91625279	17.569551	9.9304485	3.2841101	2	0	0	1	3	22.987961	0	0	17.742489	65.516449	24.140093	0	0.11832	32.897186	23.269535	0	0	2.7567475	0	0	34.85754	0	57.188232	3.19454	23.862217	18.439579	0	2.7567475	32.897186	34.85754	4.8299561	33.326015	60.91	0.78878772	140.09262	158.6371	-0.28799999	4.9378147	-72.665802	-306.84668	37.115341	-9.8615599	9.8615599	0.13356	10.726751	5.3569427	-3.2471883	2.8098457	0.000096	-5.1764708	0.71560597	1.0177472	0.80819213	0.82651389	6.057034	4.8468161	-72.911491	-307.93332	4.1773601	-9.9909	9.9909	0.063089997	0.78360987	565.46576	2.1257915	4.9129586	-64.162895	-294.12225	8.3316097	-9.7277203	9.7277203	-0.20111001	301.02896	198.92821	102.10076	234.03528	66.99369	197.13785	101.48815	96.827454	95.649704	0.66082746	0.33917254	0.77745104	0.22254898	0.65488005	0.33713749	146.87665	1.0480806	0.017783353	2.3530848	1.1561275	0.31379387	119.39062
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(=O)C[N+]#N)C(=O)C[N+]#N	147.5	10	0.5	1	5	3.0497775	8.670105	1005	35	6	28	54.85733	1.9591904	6	8	0.2857143	6	28	4	8	0.2857143	16	2	10.701685	5.5689139	5.4800215	2.8618073	0	306.194	22	0	10	0	0	0	6	6	0	0	22	16.861443	6.2925286	10.327805	3.7828231	2	0.43949699	5.4594316	104	2.9807916	3.6276031	-1.6276029	0.10150725	0.17424223	0	28.841743	40.320702	0	42.961906	30.316141	26.384649	12.254904	0	0	0	0	94.995941	0	0.29490921	0.38848305	0.34409344	0.70509082	0.61151695	0.36099735	81.417351	107.25084	94.995941	194.65863	168.82515	99.662697	3.625	-1.627	3.625	-1.627	0.10151724	0.17455439	0.29490921	0.38848305	0.34409344	0.70509082	0.61151695	0.36099735	81.417351	107.25084	94.995941	194.65863	168.82515	99.662697	0.10151724	0.17455439	20.045454	9.333333	5.2631578	12.511878	5.6804657	3.1448746	3.2306042	33.012756	12.307242	6.694582	4	0	2	0	8	70.095749	0	18.842079	0	84.689148	98.178238	0	1.57456	0	25.546455	0	200.62283	54.095581	0	0	67.387161	0	5.513495	6.8313799	61.895664	61.873669	133.97081	6.37115	5.513495	35.286369	48.254379	0	173.36	0.97596365	276.07599	313.73505	-0.122	12.244425	-195.07639	-1160.093	497.13248	-17.81889	17.81889	-8.69034	62.547676	9.7689066	-12.365109	25.521593	0.071867041	-163.54596	2.2095988	2.4235036	7.5979047	22.55221	37.886703	13.940179	-195.5304	-1147.8046	520.2395	-17.465031	17.465031	-8.6002998	3.7938616	3884.3547	3.5617309	13.037677	-172.79254	-1123.151	468.85529	-17.78013	17.78013	-8.6119604	467.8215	277.43631	190.38518	137.15892	330.66257	1005.7067	309.75668	87.051155	695.95001	0.59303886	0.40696114	0.29318643	0.70681357	2.1497657	0.66212577	271.38019	1.3391018	0.0640046	2.9864404	1.6448462	0.75554347	228.65625
0	ClCC(=O)c1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)CCl	147.5	8	0.5	1	4	2.8570402	8.4000978	753	33	6	26	53.972603	2.0758693	6	6	0.23076923	6	26	4	6	0.23076923	16	0	11.180618	5.5689139	6.0511336	2.8618073	1	321.07199	20	0	10	2	0	0	2	6	0	0	20	15.447229	6.2925286	9.3278046	3.7828231	0	0.4689956	5.321928	96	2.9906151	1.8759706	-1.8759706	0.1535545	0.15488812	0	72.345406	0	16.917038	0	13.399102	0	12.254904	0	59.163895	0	0	94.995941	0	0.59715867	0.61846673	0.35304463	0.4028413	0.38153324	0.049796667	160.68124	166.41473	94.995941	108.39504	102.66155	13.399102	1.877	-1.876	1.877	-1.876	0.15343633	0.15511727	0.59715867	0.61846673	0.35304463	0.4028413	0.38153324	0.049796667	160.68124	166.41473	94.995941	108.39504	102.66155	13.399102	0.15343633	0.15511727	18.049999	7.8520408	4.25	15.019461	6.4663	3.4734688	4.8560171	32.972759	11.827242	6.773788	2	0	0	0	10	27.133842	0	0	0	139.49344	98.178238	0	2.346	0	25.546455	0	140.23689	54.095581	0	0	35.286369	0	83.810783	6.9851799	61.895664	0	101.87002	6.37115	5.513495	35.286369	49.742096	78.297287	125.78	1.0402117	269.07629	308.66025	2.408	4.9251947	-192.49907	-1062.8876	-30.635929	-11.68703	11.68703	-2.43296	57.012566	9.132143	-9.0231495	22.073442	0.31853974	-12.080944	2.1282539	2.3494115	0.84094578	21.010777	31.096592	4.4198675	-191.28954	-1050.6591	-17.509121	-11.81093	11.81093	-2.6794801	1.3865385	4166.5215	3.6023474	3.5037446	-173.04826	-1031.9939	-62.660858	-10.91595	10.91595	-2.4535201	468.57486	132.32959	336.24524	268.52292	200.05191	248.38264	630.79608	203.91566	382.41345	0.28240865	0.71759135	0.57306308	0.42693695	0.53008103	1.3462014	274.87659	1.3663547	0.08506579	2.5115066	1.9080011	0.73250699	234.98438
0	S1C(=Nc2ccc(N(C)C)cc2)C=C(C=C1c1ccccc1)c1ccccc1	147.5	13	0.46153846	0.85714287	7	3.5337284	9.3329554	2127	42	18	50	65.988907	1.3197782	22	6	0.11320755	18	53	3	7	0.13207547	32	0	16.856777	14.737604	10.087427	7.2974348	0	382.53101	28	0	25	0	0	0	2	0	0	1	31	19.346724	17.35516	13.686673	10.565646	0	0.39893496	5.9541965	146	1.3596321	1.4476159	-1.4476159	0.071016088	0.19357911	36.476467	74.945724	8.6756124	0	0	0	0	126.63242	142.30966	0	0	5.6825762	0	0	0.98560363	0.69574112	0.014396383	0.014396383	0.30425885	0	389.03989	274.62466	5.6825762	5.6825762	120.09781	0	1.444	-1.449	1.444	-1.449	0.071329638	0.19323671	0.98560363	0.69574112	0.014396383	0.014396383	0.30425885	0	389.03989	274.62466	5.6825762	5.6825762	120.09781	0	0.071329638	0.19323671	21.240376	10.346939	5.7956104	15.338275	7.3746052	4.0923357	4.0397758	63.769447	29.630554	11.933968	1	0	0	0	23	5.6825762	0	0	0	351.30566	22.074715	0	6.4260998	3.1243138	1.1219065	0	0	6.37115	82.579903	0	287.02725	0	37.733036	12.4294	0	16.78553	3.1243138	6.37115	10.249804	282.29095	1.1219065	98.013916	15.6	0.69066352	394.72247	553.86017	6.862	3.6020672	-178.17877	-1417.8457	147.53215	-7.86379	7.86379	-0.58916998	106.4468	13.691911	-1.1100054	64.722832	0.02473158	-2.5764186	0.80577445	5.035605	0.53591716	22.165947	65.83284	3.8547173	-179.84729	-1412.6803	135.01221	-8.1128902	8.1128902	-0.67369002	0.49775463	7697.5024	4.4858174	4.2176251	-165.15849	-1389.1243	139.08932	-7.8922501	7.8922501	-0.81127	698.73975	396.46307	302.27664	687.28766	11.452094	572.49268	437.99887	94.186447	134.49384	0.56739736	0.43260261	0.98361033	0.016389642	0.81932181	0.62684119	423.5654	0.9544633	0.09167973	4.3524842	2.2614601	1.317874	400.78125
0	C(C#Cc1ccccc1)#Cc1ccccc1	147.5	11	0.45454547	0.83333331	6	3.2556953	7.6328359	544	17	12	26	24.992151	0.9612366	10	3	0.11111111	12	27	0	5	0.18518518	13	2	8.7735023	8.7735023	5.0713673	5.0713673	0	202.256	16	0	16	0	0	0	0	0	0	0	17	11.054195	11.054195	7.9494896	7.9494896	0	0.56510133	5.0874629	74	1.4841217	0.67434353	-0.67434353	0.093383498	0.091476217	4.4170794	42.653858	0	0	0	0	0	80.636604	105.14642	0	0	0	0	0	1	0.7978521	0	0	0.2021479	0	232.85396	185.78302	0	0	47.070938	0	0.676	-0.67400002	0.676	-0.67400002	0.093195267	0.091988131	1	0.7978521	0	0	0.2021479	0	232.85396	185.78302	0	0	47.070938	0	0.093195267	0.091988131	12.456747	7.3499999	4.8166351	7.4018645	4.196095	2.6676197	1.9411829	34.82793	10.93207	6.778007	0	0	0	0	16	0	0	0	0	225.73601	0	0	3.0898161	0	0	0	68.122292	6.37115	0	0	176.43184	0	0	6.664	0	0	0	74.493446	0	176.43184	0	0	0	0.6361177	232.85396	317.9537	5.3579998	0.015165751	-94.608444	-503.25336	148.70203	-9.0772896	9.0772896	-0.38060999	29.164328	0.11763264	0.30927935	26.851631	0.0000236	-2.0777111	-0.049865626	2.2447596	0.013016849	0.000146926	26.542351	0.011	-94.637398	-501.24081	134.58266	-8.8921099	8.8921099	-0.33838999	0.001742786	3957.6914	4.423543	0.009486833	-88.683098	-491.78809	149.55415	-9.18927	9.18927	-0.38826001	490.46051	224.25783	266.2027	490.46051	0	151.5983	179.42061	41.944855	27.822315	0.45723933	0.54276067	1	0	0.30909377	0.36582071	254.86446	0.83377671	0.040910892	4.7496653	0.97636992	0.96068829	242.57812
0	O1C(=CC(=Nc2ccc(N(C)C)cc2)C=C1c1ccccc1)c1ccccc1	147.5	13	0.46153846	0.85714287	7	3.5337284	9.3329554	2127	42	18	50	65.988907	1.3197782	22	6	0.11320755	18	53	3	7	0.13207547	32	0	16.040279	14.737604	9.2709312	7.2974348	0	366.46399	28	0	25	0	0	0	2	1	0	0	31	19.346724	17.35516	13.686673	10.565646	0	0.39893496	5.9541965	146	1.3596596	1.5920497	-1.5920497	0.057927802	0.19345345	36.708946	98.562317	0	0	0	0	0	120.00681	122.54904	0	0	5.6825762	0	2.503756	0.97879261	0.6495685	0.021207375	0.021207375	0.3504315	0	377.82712	250.74217	8.1863317	8.1863317	135.27127	0	1.5880001	-1.592	1.5880001	-1.592	0.057934508	0.19346733	0.97879261	0.6495685	0.021207375	0.021207375	0.3504315	0	377.82712	250.74217	8.1863317	8.1863317	135.27127	0	0.057934508	0.19346733	21.240376	10.346939	5.7956104	14.382761	6.8960867	3.8192179	3.5423133	61.671448	29.266554	11.408037	1	0	0	0	20	5.6825762	0	0	0	325.15192	39.519447	0	5.9375	3.1243138	2.7567475	10.999887	0	6.37115	82.579903	0	292.7778	0	5.513495	11.7787	10.999887	16.78553	3.1243138	6.37115	16.000351	282.29095	2.7567475	65.794373	24.83	0.67595994	386.01343	542.13861	5.7309999	3.1481106	-183.61737	-1428.8453	116.4734	-7.7384	7.7384	-0.37009999	100.68066	14.317678	-1.6727322	67.992279	0.020851508	-2.4021101	1.3832581	5.193573	0.10306562	11.77302	69.665009	3.0301967	-183.88406	-1420.3412	99.70961	-7.9136701	7.9136701	-0.45669001	0.31784442	7738.8252	4.5953846	2.1696715	-169.82497	-1404.5199	92.508408	-8.0382404	8.0382404	-0.54860002	694.29102	404.84357	289.44742	683.4353	10.855682	642.8916	460.80029	115.39616	182.09131	0.5831036	0.4168964	0.98436439	0.015635638	0.92596853	0.66369909	413.94742	0.95038885	0.067210071	4.4071088	2.4305985	1.1425388	385.59375
0	O(c1ccc(C)cc1)C1CCC2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1	148	20	0.5	1	10	3.9535692	9.9268208	4052	65	6	87	91.139481	1.0475802	52	13	0.14285715	6	91	1	13	0.14285715	84	0	23.614626	23.206377	15.13284	14.693013	0	476.789	35	0	34	0	0	0	0	1	0	0	39	24.794317	24.087212	16.70318	15.886684	0	0.34185782	6.2854023	196	1.1989914	1.7514886	-1.7514886	0.043714494	0.19478779	196.20776	38.955765	0	0	0	0	0	112.86799	161.02412	0	0	0	0	2.503756	0.99510562	0.54030067	0.00489436	0.00489436	0.45969936	0	509.05563	276.39587	2.503756	2.503756	235.16351	0	1.7539999	-1.753	1.7539999	-1.753	0.043899659	0.19452368	0.99510562	0.54030067	0.00489436	0.00489436	0.45969936	0	509.05563	276.39587	2.503756	2.503756	235.16351	0	0.043899659	0.19452368	26.60092	10.636599	5.1778703	24.255648	9.6715641	4.6985235	6.7025728	95.315239	58.762764	14.766576	0	0	0	0	33	0	0	0	0	455.51346	10.962276	0	9.7838202	10.999887	0	6.4686494	0	29.650351	3.185575	0	88.215919	207.55246	205.19952	14.8641	0	10.999887	26.464777	18.083227	0	295.76837	0	199.95609	9.2299995	0.62565619	511.55939	762.06226	9.8369999	1.3490186	-233.8235	-2418.4744	-83.962128	-8.7007799	8.7007799	0.57789999	125.85073	36.1516	-2.1195829	71.906822	0.024220688	-0.91347522	0.83189571	14.812014	0.18249284	2.1241775	74.026405	1.2670442	-234.45772	-2389.0344	-16.18054	-8.7240801	8.7240801	0.25097999	0.3494513	18126.145	6.1658025	1.1206752	-222.30334	-2394.6116	-79.737587	-8.8418999	8.8418999	0.41621	844.77924	633.24121	211.53801	840.89154	3.887691	1110.7051	370.82614	421.70319	739.87891	0.74959373	0.25040627	0.99539798	0.00460202	1.3147874	0.43896219	564.45819	0.88156515	0.048244037	6.0714741	1.6542171	1.3335705	540.84375
0	O=C(NC1C(NC(=O)c2ccccc2)C2(C)CCC1C2(C)C)c1ccccc1	148	13	0.46153846	0.85714287	7	3.3856628	9.3472538	1956	49	12	56	76.566841	1.367265	28	9	0.15254237	12	59	2	9	0.15254237	45	0	16.736263	14.919767	10.062784	8.5771856	0	376.5	28	0	24	0	0	0	2	2	0	0	31	19.940947	16.526733	13.343172	10.555478	0	0.39893496	5.9541965	156	1.4913731	2.1015761	-2.1015761	0.12006547	0.16512102	64.132484	57.476555	0	17.238026	0	25.899061	0	66.422241	129.77246	0	0	0	27.133842	0.27378201	0.86273491	0.57577759	0.070574827	0.13726509	0.42422244	0.066690266	335.04175	223.60233	27.407623	53.306686	164.74612	25.899061	2.109	-2.1010001	2.109	-2.1010001	0.11948791	0.16515945	0.86273491	0.57577759	0.070574827	0.13726509	0.42422244	0.066690266	335.04175	223.60233	27.407623	53.306686	164.74612	25.899061	0.11948791	0.16515945	21.240376	8.2625618	3.7647583	16.59099	6.3909936	2.8917384	3.7868896	64.714203	33.845795	11.133344	2	0	0	2	22	27.133842	0	0	11.365152	297.952	25.899061	0	4.0397	36.0215	10.517568	7.9639373	0	58.506378	0	0	176.43184	37.736813	99.978043	11.00044	47.724434	0	40.432297	14.335087	0	214.16866	10.517568	99.978043	58.200001	0.69192553	388.34845	544.13367	4.7140002	2.7301283	-195.6409	-1669.692	21.743191	-9.3854904	9.3854904	-0.12718	843.37811	447.75595	0.066616468	223.26202	0.08469075	-5.0110536	9.4570131	147.46732	35.518242	15.708998	223.12383	1.7181959	-196.05931	-1641.2987	26.824409	-9.6135101	9.6135101	-0.1823	0.61533004	6943.7334	4.2945142	2.1166117	-181.52376	-1639.4547	-6.3067899	-9.3945799	9.3945799	-0.35336	660.44604	394.88937	265.5567	604.79187	55.654179	832.82172	557.93463	129.33267	274.88708	0.59791315	0.40208688	0.91573244	0.084267557	1.2609987	0.8447845	414.56381	0.98395199	0.10866325	3.6510961	2.4855587	1.2035513	382.64062
0	O=C1C(=CC(C=C2C(=O)C3(C)CCC2C3(C)C)(CC=C)C(=O)OCC)C2CCC1(C)C2(C)C	148	10	0.5	1	5	3.2371047	9.8605518	2742	69	0	73	90.098618	1.2342277	40	14	0.18421052	0	76	6	17	0.22368421	70	0	21.469492	19.836498	12.565333	11.460161	1	452.63498	33	0	29	0	0	0	0	4	0	0	36	24.61252	20.905413	15.231982	12.591682	0	0.3512581	6.1699252	194	1.6889518	2.0805795	-2.0805795	0.13280985	0.15119685	140.75774	44.808994	0	16.917038	0	14.708499	0	66.671326	149.25078	22.301268	0	0	40.700764	2.503756	0.88385344	0.56441337	0.086648159	0.11614656	0.43558663	0.029498404	440.70715	281.42789	43.204517	57.913017	217.19228	14.708499	2.0869999	-2.0840001	2.0869999	-2.0840001	0.13224724	0.15115163	0.88385344	0.56441337	0.086648159	0.11614656	0.43558663	0.029498404	440.70715	281.42789	43.204517	57.913017	217.19228	14.708499	0.13224724	0.15115163	26.074074	8.2644453	3.3298647	22.216475	7.0048275	2.8115759	4.7158356	80.919724	48.51828	12.952943	3	0	0	0	26	40.700764	0	0	0	392.62817	34.129295	0	6.0152001	0	19.120686	82.58654	20.926258	8.8215923	6.37115	0	52.929554	94.342026	265.3829	12.9284	82.58654	0	8.8215923	6.37115	0	147.27158	40.046944	265.3829	60.439999	0.6824494	498.62015	663.25067	5.072	4.678803	-240.12759	-2425.7141	46.814098	-8.6412601	8.6412601	-0.17481001	538.87909	357.69217	0.80214763	111.46606	0.8136518	-5.9240961	-2.3891599	68.55864	0.68607837	4.5076041	110.30994	5.5015931	-240.68837	-2373.2205	171.2925	-6.5955501	6.5955501	-2.87099	0.97055638	7077.9771	3.9543991	0							709.38892	483.19986	226.18909	652.49194	56.897015	1008.4381	471.37808	257.01074	537.06	0.68114942	0.31885061	0.91979432	0.080205671	1.4215587	0.66448468	507.98422	0.94864064	0.31823438	3.0942008	2.6562057	1.7455088	477.14062
0	O=C(c1ccccc1)C(=O)c1ccc2CCc3cccc1c32	148	10	0.5	1	5	3.1272647	8.6346369	997	38	16	36	44.375771	1.2326603	14	3	0.07692308	17	39	2	3	0.07692308	20	0	12.004212	11.187716	7.4307394	7.022491	1	286.32999	22	0	20	0	0	0	0	2	0	0	25	15.104083	13.104083	10.75402	9.5993195	0	0.47938794	5.643856	122	1.4713356	1.2728516	-1.2728516	0.18343879	0.22248155	21.478622	42.653858	0	0	16.917038	0	0	38.491688	110.29414	0	0	0	27.133842	0	0.82857525	0.68459439	0.10559181	0.17142476	0.31540561	0.06583295	212.9183	175.91966	27.133842	44.05088	81.049522	16.917038	1.273	-1.272	1.273	-1.272	0.18303221	0.22248428	0.82857525	0.68459439	0.10559181	0.17142476	0.31540561	0.06583295	212.9183	175.91966	27.133842	44.05088	81.049522	16.917038	0.18303221	0.22248428	15.5232	6.4814816	2.8106508	10.37476	4.2404919	1.8105446	1.9997311	46.139103	17.220898	8.6648827	2	0	0	0	18	27.133842	0	0	0	202.95317	16.917038	0	4.0039401	0	11.375222	0	0	60.466732	37.736813	0	181.57777	0	0	8.6458998	47.724434	0	0	12.7423	5.1459289	214.16866	11.375222	0	34.139999	0.71219403	256.96918	402.03931	4.3600001	4.0959425	-147.10551	-1001.0654	16.74571	-8.7786598	8.7786598	-0.93290001	79.819969	15.179542	2.9748287	52.737255	0.043211885	-1.9428674	1.0946234	5.5484281	0.52612805	5.2169089	49.762424	3.9351053	-147.31044	-992.93994	8.5931301	-8.8131504	8.8131504	-0.96585	0.57816768	3811.3838	3.6484458	3.8597264	-137.50818	-982.56494	6.7031698	-8.8473301	8.8473301	-0.99629998	510.56628	269.88806	240.67819	455.38702	55.179234	343.5675	306.14267	29.209871	37.424847	0.52860534	0.47139463	0.89192539	0.10807458	0.67291462	0.59961396	299.75772	1.0114875	0.080459066	3.6754639	1.6383746	1.0425566	283.07812
0	O(Cc1ccccc1)C1CCC2(C)C(CCC3C4CCCC4(C)CCC32)C1	148	14	0.5	1	7	3.5665014	9.1804647	1902	50	6	65	69.821228	1.0741727	38	5	0.072463766	6	69	0	5	0.072463766	63	0	17.459925	17.051678	11.739705	11.215327	0	366.58899	27	0	26	0	0	0	0	1	0	0	31	18.484917	17.777811	13.084084	12.175836	0	0.41972107	5.9541965	156	1.2160715	1.434656	-1.434656	0.050913721	0.25927529	127.96158	53.979309	0	0	0	0	0	80.520355	107.47119	0	0	0	0	2.503756	0.99327737	0.51148438	0.006722644	0.006722644	0.48851559	0	369.93243	190.4953	2.503756	2.503756	181.94089	0	1.4400001	-1.431	1.4400001	-1.431	0.050694443	0.25995806	0.99327737	0.51148438	0.006722644	0.006722644	0.48851559	0	369.93243	190.4953	2.503756	2.503756	181.94089	0	0.050694443	0.25995806	18.992716	7.3562698	3.3361549	17.353994	6.6972675	3.0291438	4.3046055	71.900131	43.457867	11.214398	1	0	0	0	26	2.503756	0	0	0	337.504	0	0	7.2709999	0	0	17.468536	0	20.82876	0	0	88.215919	188.68405	87.578285	11.1568	10.999887	0	17.643185	9.6542244	0	297.82623	0	66.652031	9.2299995	0.64029592	372.43619	572.53058	7.6490002	1.2082264	-181.02554	-1664.3901	-70.972588	-9.5252104	9.5252104	0.43259001	109.62664	22.553823	-0.14313526	58.156925	0.008522846	-1.4420234	0.39220226	10.292412	0.055413872	18.222752	58.300064	0.93087327	-181.48427	-1642.9072	-3.06253	-9.3694496	9.3694496	0.23518001	0.36565873	8562.7305	4.8329959	1.1023339	-171.79562	-1644.5208	-57.615601	-9.6290302	9.6290302	0.29548001	655.79553	486.42056	169.37498	652.90729	2.8882701	700.44562	242.37561	317.04556	458.07001	0.74172592	0.25827408	0.99559575	0.004404224	1.0680853	0.36959019	424.21207	0.89860564	0.064964592	4.5797172	1.4803166	1.1672853	407.95312
0	Clc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc(Cl)cc1	148	13	0.46153846	0.85714287	7	3.3878481	9.562767	2291	51	23	43	77.116173	1.7933993	13	5	0.10869565	23	46	1	5	0.10869565	22	0	17.578293	12.005553	10.976485	6.8034182	0	458.32098	30	0	22	2	0	0	1	4	0	1	33	21.302753	14.38854	14.375048	9.7491493	0	0.37824166	6.044394	162	1.5531098	2.3967721	-2.3967721	0.14070661	0.19451891	37.966381	55.45002	0	0	8.458519	19.342672	4.1846013	98.03923	113.32667	0	0	0	13.566921	37.918884	0.78500772	0.67700982	0.13260859	0.2149923	0.32299018	0.0823837	304.78229	262.85172	51.485802	83.471596	125.40219	31.985792	2.3970001	-2.3970001	2.3970001	-2.3970001	0.14059241	0.19440968	0.78500772	0.67700982	0.13260859	0.2149923	0.32299018	0.0823837	304.78229	262.85172	51.485802	83.471596	125.40219	31.985792	0.14059241	0.19440968	23.168043	9.8680553	5.0101776	18.829878	7.9596391	4.0195646	4.9959679	58.95631	24.401691	11.873821	4	0	0	0	21	56.468704	0	0	0	286.50009	36.03175	0	5.7648001	0	73.455894	6.8792672	0	29.804539	12.835588	0	244.99701	0	78.297287	11.44073	81.768028	19.596598	3.1014678	5.9423227	15.635609	229.36139	5.6876111	85.176552	77.239998	0.86819524	388.25391	527.90082	5.5819998	3.9962699	-235.06703	-1750.6484	29.33317	-9.8613396	9.8613396	-1.0297101	66.470192	9.4822798	-5.4304194	43.322502	0.033430886	-11.687119	-0.91301036	4.4472361	0.57811058	10.097755	48.752922	5.5901618	-235.0213	-1726.1045	123.92278	-9.9214296	9.9214296	-1.6933399	1.6052624	9478.7021	4.5476766	4.0390439	-214.99931	-1706.7638	35.63821	-9.5893698	9.5893698	-1.01311	651.05835	257.38831	393.67004	564.28607	86.77224	616.95972	943.62708	136.28174	326.66733	0.3953383	0.6046617	0.86672127	0.13327876	0.94762594	1.4493741	416.603	1.204424	0.05771118	3.7282684	2.3168888	0.89564759	380.53125
0	s1cc[nH0]c1NC(=O)C(C(F)(F)F)C(F)(F)F	148	7	0.42857143	0.75	4	2.7418027	7.9025655	501	22	5	21	47.077408	2.2417812	4	5	0.23809524	5	21	1	5	0.23809524	15	0	8.5800447	3.7320509	4.8386612	1.1993587	0	278.17599	17	0	7	0	6	0	2	1	0	1	17	13.267585	4.1462646	7.621027	1.4106836	0	0.52255934	5.0874629	86	2.6993046	1.9500066	-1.9500066	0.21005155	0.1636297	16.745916	25.962782	0	28.379631	12.949531	0	18.091003	0	14.230966	0	71.451813	0	19.249496	0.13689101	0.75662452	0.5070954	0.09356454	0.2433755	0.4929046	0.14981095	156.7711	105.06917	19.386389	50.426922	102.12886	31.040535	1.95	-1.9529999	1.95	-1.9529999	0.21025641	0.16333845	0.75662452	0.5070954	0.09356454	0.2433755	0.4929046	0.14981095	156.7711	105.06917	19.386389	50.426922	102.12886	31.040535	0.21025641	0.16333845	15.058824	5.3254437	4.3017831	12.794093	4.4752049	3.5835233	3.368011	24.231173	16.808828	4.7513475	2	0	0	1	12	19.249496	0	0	5.6825762	149.59604	26.116156	0	2.8224001	0	55.574097	23.862217	0	4.4107962	0	0	33.030369	0	121.53912	4.6343699	23.862217	106.54621	19.929829	0	18.511497	33.030369	5.2587838	31.277687	41.990002	1.1925743	207.19803	233.25674	1.5225199	2.4620953	-207.78148	-988.40021	-294.98865	-9.35324	9.35324	-0.81761998	20.535522	10.5556	-10.770512	1.1468625	0.015319119	-6.261549	-0.25504816	0.35177553	1.2775687	8.7210131	11.917374	3.4294665	-207.87175	-981.67706	-283.72327	-9.7845097	9.7845097	-0.97048002	0.53573567	2483.3281	2.9878392	3.3717678	-188.12462	-938.87537	-303.26892	-9.5958004	9.5958004	-1.12897	385.38501	161.17738	224.20764	338.2254	47.15963	314.2959	437.87753	63.030266	123.58164	0.4182243	0.58177572	0.87762982	0.12237016	0.81553739	1.1362079	211.06087	1.5812473	0.05992135	2.8572965	1.1819431	0.69943297	175.92188
0	O=C(C=CN(O)c1ccccc1)c1ccc2CCCCc2c1	148	13	0.46153846	0.85714287	7	3.4599657	8.5894079	1187	32	12	41	56.238388	1.371668	19	5	0.11627907	12	43	2	6	0.13953489	29	0	12.404605	11.10193	7.6137624	6.7278328	1	293.366	22	0	19	0	0	0	1	2	0	0	24	15.363597	12.786246	10.737184	8.8409014	0	0.46637034	5.5849624	112	1.4080594	1.3878649	-1.3878649	0.17107737	0.21857546	59.777096	42.653858	0	8.458519	10.324173	0	0	88.241951	61.274521	0	0	0	13.566921	11.166143	0.88134819	0.58975041	0.083709463	0.1186518	0.41024959	0.034942333	260.40594	174.24953	24.733065	35.057236	121.21365	10.324173	1.387	-1.387	1.387	-1.387	0.17087239	0.2184571	0.88134819	0.58975041	0.083709463	0.1186518	0.41024959	0.034942333	260.40594	174.24953	24.733065	35.057236	121.21365	10.324173	0.17087239	0.2184571	16.84375	8.203125	4.5211182	12.302628	5.8943653	3.2102566	3.2961903	48.813068	22.388933	8.8153057	2	0	0	1	17	13.566921	0	0	0	232.43556	15.158071	16.965525	4.1575398	5.7386465	5.6876111	25.604103	0	33.418941	37.736813	0	176.00302	37.736813	2.7567475	8.8104296	23.862217	0	31.342749	9.5567245	2.7567475	251.47664	5.6876111	0	40.540001	0.69596493	295.46317	421.52411	3.447	2.3188071	-153.48985	-1040.6383	19.827499	-8.7024603	8.7024603	-0.40726	73.387451	9.4248505	-3.5615447	53.15683	0.12098157	-1.6597501	1.0739163	4.5587435	2.9356642	5.0521307	56.718372	2.0919569	-153.81075	-1030.6505	19.712139	-8.8250504	8.8250504	-0.32185	0.79578358	6052.3701	4.5421124	2.7567117	-142.7218	-1019.9777	13.79944	-8.5718098	8.5718098	-0.63419998	564.82001	349.88034	214.93965	524.09503	40.724941	485.28403	298.12131	134.94067	187.16272	0.61945456	0.38054541	0.92789751	0.072102517	0.85918349	0.52781647	323.97699	0.97529602	0.017246464	4.8200355	1.4614183	0.63299501	300.79688
0	O=C(N)NN=CC=C(C)C(C)(C)C	148	8	0.5	1	4	2.9204364	7.0419221	298	13	0	30	44.435638	1.4811879	17	9	0.31034482	0	29	3	11	0.37931034	26	0	8.587513	6.6547008	4.0966134	2.8720086	0	183.25499	13	0	9	0	0	0	3	1	0	0	12	10.483128	7.0689139	5.8372226	3.2742736	0	0.5894835	4.5849624	56	3.4574893	1.3404151	-1.3404151	0.24894026	0.26158425	67.93055	8.5307722	0	25.857038	0	0	17.440542	31.002581	58.451572	0	9.4210396	17.442276	0	6.6511192	0.82888657	0.5066117	0.09926109	0.17111345	0.4933883	0.071852356	201.19356	122.96859	24.093395	41.533936	119.7589	17.440542	1.341	-1.34	1.341	-1.34	0.24906786	0.2619403	0.82888657	0.5066117	0.09926109	0.17111345	0.4933883	0.071852356	201.19356	122.96859	24.093395	41.533936	119.7589	17.440542	0.24906786	0.2619403	13	5.671875	7.1005917	10.462286	4.4742594	5.5066934	3.6008444	31.277481	19.542519	5.2474241	2	0	0	2	8	22.987961	0	0	27.163528	155.95033	17.440542	0	1.6329	50.785416	4.8299561	17.214357	0	0	19.848583	0	17.643185	0	157.16628	5.4423099	23.862217	16.663008	17.888229	3.185575	32.897186	17.643185	4.8299561	150.51842	67.480003	0.68217319	242.72749	268.63412	1.546	5.2933559	-100.89088	-554.25873	4.2479	-8.7393599	8.7393599	0.16418999	32.054974	13.160108	-4.316288	16.038637	0.001143189	-6.349741	0.44318366	3.618294	2.3966737	-1.2063904	20.354925	5.0207334	-101.22993	-551.82086	10.21293	-9.1045799	9.1045799	-0.073870003	0.7166959	2070.9099	3.3616514	5.3633475	-91.419197	-540.49493	-6.8640299	-8.7266798	8.7266798	-0.085500002	426.285	288.09576	138.18925	351.07904	75.205971	386.3364	185.1736	149.90649	201.1628	0.67582893	0.32417104	0.82357818	0.17642181	0.9062866	0.4343892	237.10321	0.93015462	0.07545682	3.1516354	1.4227637	0.86573553	197.01562
0	O=C1CCC2C=3CCC4(C)C(=O)CCC4C=3CCC2(C)C1	148.5	10	0.5	1	5	2.961036	8.5057583	810	43	0	47	56.14362	1.1945451	26	2	0.039999999	0	50	3	2	0.039999999	47	0	13.335158	12.518661	8.7078724	8.2996244	0	286.41498	21	0	19	0	0	0	0	2	0	0	24	14.828063	12.828063	9.9391241	8.7844238	0	0.49641782	5.5849624	126	1.6077243	1.095482	-1.095482	0.1275997	0.27147055	137.00398	0	16.917038	0	0	0	0	52.207878	41.912434	0	0	0	27.133842	0	0.90139431	0.44064352	0.098605707	0.098605707	0.55935645	0	248.04134	121.25416	27.133842	27.133842	153.92102	0	1.099	-1.095	1.099	-1.095	0.12738854	0.27123287	0.90139431	0.44064352	0.098605707	0.098605707	0.55935645	0	248.04134	121.25416	27.133842	27.133842	153.92102	0	0.12738854	0.27123287	14.583333	4.7468772	1.9944599	12.809166	4.1408291	1.7306684	2.5257411	52.380619	30.339382	8.2768412	2	0	0	0	17	27.133842	0	0	0	209.92751	16.917038	0	4.2315001	0	11.375222	47.724434	0	8.8215923	6.37115	0	0	169.81564	66.652031	8.1787004	47.724434	0	8.8215923	6.37115	0	169.81564	11.375222	66.652031	34.139999	0.68369514	275.17517	418.92206	1.687	2.2001967	-148.86504	-1180.7119	-97.01458	-9.2495804	9.2495804	0.76743001	54.169418	17.292213	-1.0923373	35.872475	0.23927246	-6.862505	-0.07130044	6.9161749	0.019441389	-6.0794177	36.964813	1.8877572	-149.27606	-1163.9396	-65.396561	-9.7606697	9.7606697	0.28981999	0.43716493	3356.2395	3.423171	2.1388292	-140.54155	-1162.6732	-99.376038	-9.3547401	9.3547401	0.65785998	487.17822	365.68408	121.49413	417.97061	69.207619	401.88681	133.03607	244.18997	268.85074	0.75061667	0.24938333	0.85794187	0.1420581	0.82492775	0.27307475	309.49841	0.96848732	0.14430048	2.888123	1.6470807	1.0971085	295.73438
0	O=C(O)c1cccc2CCCCc21	148.5	6	0.5	1	3	2.389801	7.1217313	226	19	6	25	33.023106	1.3209243	12	2	0.07692308	6	26	1	2	0.07692308	19	0	7.4159398	6.5604777	4.6288548	4.2011237	0	176.215	13	0	11	0	0	0	0	2	0	0	14	9.2591486	7.2591486	6.2876935	5.1329932	0	0.64772749	4.8073549	66	2.0466697	0.98086441	-0.98086441	0.2971952	0.33387169	36.331627	12.796158	0	0	10.324173	14.708499	0	51.477238	24.509808	0	0	0	13.566921	7.7675405	0.72960925	0.567532	0.12441228	0.27039072	0.43246797	0.14597845	125.11483	97.321503	21.334461	46.367134	74.160461	25.032671	0.98199999	-0.98000002	0.98199999	-0.98000002	0.29735234	0.33367348	0.72960925	0.567532	0.12441228	0.27039072	0.43246797	0.14597845	125.11483	97.321503	21.334461	46.367134	74.160461	25.032671	0.29735234	0.33367348	9.5510206	4.0221605	1.92	7.2521281	2.9767253	1.3901842	1.6605842	28.965515	14.076484	5.1025844	2	0	0	2	10	0	0	0	0	117.28508	14.708499	27.133842	2.26354	0	7.7454643	0	25.385227	33.418941	37.736813	0	52.929554	37.736813	0	5.0043302	23.862217	0	25.385227	9.5567245	0	128.40317	7.7454643	0	37.299999	0.71393901	171.48196	246.8208	2.631	4.6980009	-96.060753	-522.47601	-80.662018	-9.7027102	9.7027102	-0.25608	36.897629	5.3846364	-0.14083566	25.529387	0.046589814	-3.125293	0.25409079	2.4510722	0.19591427	3.2318542	25.670221	4.6363044	-96.328979	-518.49475	-80.580254	-9.7399797	9.7399797	-0.44174001	0.63103294	1087.4678	2.4842012	4.4681168	-90.039619	-512.48914	-80.329781	-9.7935104	9.7935104	-0.33526	363.88437	229.03668	134.84769	275.69641	88.187958	224.91402	132.15073	94.188995	92.76329	0.62942159	0.37057841	0.75764841	0.24235161	0.618092	0.36316684	197.9994	0.97138327	0.12523982	2.1251779	1.6682943	0.75208431	181.40625
0	O=C1C(C(O)C2CCC1(C)C2(C)C)C(c1ccccc1)C1C(=O)C2(C)CCC(C1O)C2(C)C	148.5	10	0.5	1	5	3.1270363	9.8703651	2544	79	6	73	90.098618	1.2342277	40	11	0.14285715	6	77	2	11	0.14285715	69	0	20.967554	19.25663	12.802309	11.877663	0	452.63498	33	0	29	0	0	0	0	4	0	0	37	24.137465	20.137465	15.304201	12.994801	0	0.35823497	6.2094536	200	1.5984415	2.2820518	-2.2820518	0.091941543	0.1712413	132.22696	39.667561	16.917038	0	20.648346	0	0	37.013794	173.76059	0	0	0	27.133842	15.535081	0.86321706	0.54750818	0.092176765	0.13678296	0.45249182	0.044606183	399.58594	253.4433	42.668922	63.317268	209.45992	20.648346	2.2880001	-2.2809999	2.2880001	-2.2809999	0.091783218	0.17141604	0.86321706	0.54750818	0.092176765	0.13678296	0.45249182	0.044606183	399.58594	253.4433	42.668922	63.317268	209.45992	20.648346	0.091783218	0.17141604	24.68371	7.7480474	2.9987504	21.655529	6.7685275	2.6115136	4.4416981	80.919724	45.644279	12.829139	4	0	0	2	27	27.133842	0	0	0	348.89542	16.917038	27.133842	4.7747998	50.770454	11.375222	60.661732	0	20.82876	0	4.4107962	88.215919	75.473625	199.95609	12.74146	47.724434	50.770454	17.643185	20.53367	0	163.68954	11.375222	199.95609	74.599998	0.69151157	462.9032	654.55878	3.8110001	4.308188	-240.30341	-2537.3218	-46.681309	-8.9942102	8.9942102	0.76694	270.02499	98.236359	1.6044985	102.34774	0.8359738	-5.3246274	0.57169467	39.065441	0.32321572	28.967775	100.74324	4.0840492	-240.93729	-2471.7832	38.914711	-9.0837402	9.0837402	0.41183001	1.0108773	6665.6333	3.8374846	4.2083588	-226.52782	-2484.5085	-52.92186	-9.2455702	9.2455702	0.54854	672.23126	473.03375	199.19751	608.98511	63.246147	1082.3011	454.36954	273.83621	627.93164	0.70367712	0.29632291	0.90591609	0.094083913	1.6100132	0.67591256	476.88397	0.97715169	0.18719022	3.3754945	2.2824473	1.4604241	463.21875
0	Fc1ccccc1C=C1N=C(OC1=O)c1ccccc1	148.5	11	0.45454547	0.83333331	6	3.2151647	8.3338165	849	28	12	30	47.987438	1.5995812	10	2	0.0625	12	32	3	3	0.09375	17	0	10.415177	8.7735023	6.0639524	4.8153839	0	267.259	20	0	16	0	1	0	1	2	0	0	22	13.949383	10.53517	9.7371836	6.9494896	0	0.49991596	5.4594316	104	1.5284758	1.435288	-1.435288	0.22198574	0.17911194	4.4170794	42.653858	15.720397	12.949531	0	0	14.708499	24.509808	98.03923	0	0	17.591211	16.070677	0	0.80389875	0.63330388	0.13647065	0.19610123	0.36669609	0.059630591	198.2899	156.21092	33.661888	48.370388	90.449364	14.708499	1.436	-1.436	1.436	-1.436	0.22214484	0.17896935	0.80389875	0.63330388	0.13647065	0.19610123	0.36669609	0.059630591	198.2899	156.21092	33.661888	48.370388	90.449364	14.708499	0.22214484	0.17896935	14.917356	6.8400002	3.6213019	9.8809757	4.4222951	2.2999682	2.1848297	38.088928	16.329069	7.4500723	2	0	0	0	14	19.249496	0	0	0	183.4315	36.861336	0	3.4414999	0	12.560065	34.862103	0	6.37115	19.542276	0	167.90968	17.643185	14.960114	7.4095001	34.862103	31.745644	0	9.1278973	9.1210184	158.78867	30.203249	0	38.66	0.77198505	246.66029	346.19711	4.0970001	1.7864394	-152.48196	-882.48279	-8.4886398	-9.3048096	9.3048096	-1.22173	55.263329	13.886711	0.29327241	33.592804	0.00716514	-2.036026	-0.21107191	2.6231534	0.117616	5.3645697	33.29953	1.9083902	-152.45792	-879.85321	-38.474731	-9.2511196	9.2511196	-1.19074	0.38711676	3865.7625	3.8032198	1.558591	-140.38727	-861.19421	-26.38529	-9.3843699	9.3843699	-1.27516	491.37802	256.16309	235.21495	397.77545	93.602585	367.85019	337.76868	20.948118	30.081499	0.52131569	0.47868431	0.80951005	0.19048996	0.7486093	0.68739069	275.97302	1.1017441	0.036982406	4.1016946	1.2451794	0.78878915	242.57812
0	S=C(N)[nH0]1[nH0]c(SC)c(c1N)C(=O)OCC	148.5	8	0.5	1	4	2.7468469	7.7265177	424	24	5	28	55.586388	1.9852282	12	9	0.32142857	5	28	2	9	0.32142857	21	0	10.522221	5.2071066	6.0516906	1.4571068	0	260.34201	16	0	8	0	0	0	4	2	0	2	16	12.292529	5.5938582	7.5232744	1.7071068	0	0.54356444	5	76	2.7455223	1.6916962	-1.6916962	0.17703949	0.18417409	38.758942	23.482065	87.93528	0	0	14.708499	0	39.471416	0	19.760618	9.4210396	0	26.86916	2.503756	0.83233315	0.3728489	0.11172199	0.16766682	0.62715113	0.055944834	218.82936	98.025993	29.372915	44.081413	164.88478	14.708499	1.687	-1.693	1.687	-1.693	0.1772377	0.18428825	0.83233315	0.3728489	0.11172199	0.16766682	0.62715113	0.055944834	218.82936	98.025993	29.372915	44.081413	164.88478	14.708499	0.1772377	0.18428825	14.0625	6.0743804	3.0297265	13.225941	5.6883111	2.8279552	4.7020788	33.885517	20.072483	6.5133376	3	0	0	2	5	54.372471	0	0	35.484978	104.82059	50.245056	0	-0.0004	65.794373	26.469564	10.999887	20.926258	27.047791	32.81308	0	0	0	113.06551	6.65623	34.862103	18.439579	1.1219065	3.185575	35.225109	32.897186	28.956244	142.42876	128.25	0.88493389	262.91077	294.19373	0.382	3.7708299	-132.07263	-765.71674	-4.0913401	-8.5603304	8.5603304	-0.85426003	26.108557	8.5202074	-2.9768085	17.677452	0.007679667	-0.653512	0.86491281	1.7690833	0.74228454	-2.730778	20.654261	3.1986899	-135.42343	-764.32147	-25.830009	-9.3382702	9.3382702	-0.95427001	0.15524934	2606.5847	3.1641991	4.1156311	-118.81197	-739.35822	-4.3892202	-9.0118799	9.0118799	-1.5258501	459.90125	342.52588	117.37534	412.83282	47.068401	577.84119	198.71646	225.15054	379.12473	0.74478143	0.2552186	0.89765543	0.10234459	1.2564462	0.43208507	263.05585	1.1643528	0.042693119	2.997782	1.9793673	0.61941111	223.59375
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NC	148.5	7	0.42857143	0.75	4	2.6933081	7.7315168	427	23	6	23	44.025913	1.9141701	7	5	0.2173913	6	23	3	5	0.2173913	14	0	8.1677198	4.7320509	4.1136851	1.9820508	0	225.15999	16	0	8	0	0	0	3	5	0	0	16	12.292529	5.4307213	7.4515963	2.7828231	0	0.54356444	5	76	2.6860275	1.6559602	-1.6559602	0.16806631	0.2143973	60.544655	35.31567	0	8.6190128	0	26.348633	0	0	0	0	0	0	81.429016	0.13689101	0.49191314	0.38403136	0.38403136	0.50808686	0.61596864	0.12405552	104.47934	81.56591	81.56591	107.91454	130.82797	26.348633	1.653	-1.655	1.653	-1.655	0.16817906	0.21450152	0.49191314	0.38403136	0.38403136	0.50808686	0.61596864	0.12405552	104.47934	81.56591	81.56591	107.91454	130.82797	26.348633	0.16817906	0.21450152	14.0625	6.0743804	3.7692308	9.7509289	4.0983162	2.49105	2.4976494	26.05755	11.782449	5.0867329	1	0	0	1	7	13.566921	0	0	5.6825762	91.589554	94.210732	0	0.86260003	18.01075	19.430016	0	101.87002	27.047791	32.897186	0	52.929554	0	5.513495	5.3140998	38.033447	0	119.88077	3.185575	5.513495	52.929554	5.2587838	32.897186	120.74	0.92659074	212.39388	242.99832	1.186	4.9779701	-144.69096	-733.76495	1.70987	-10.70257	10.70257	-2.0695701	33.856117	7.3850932	-11.668482	21.993284	0.037482284	-11.77599	2.0185587	2.5263362	0.47876441	-0.10463702	33.661766	4.5475516	-145.10135	-728.28125	22.585449	-10.98943	10.98943	-2.06356	1.0330631	2120.8611	3.0690963	4.929688	-130.29929	-710.62299	-26.80183	-10.15679	10.15679	-2.09991	398.95459	218.76021	180.19437	189.39143	209.56314	361.61063	298.22168	38.565834	63.388939	0.54833364	0.45166638	0.47471929	0.52528071	0.90639549	0.74750787	213.96356	1.2411921	0.021149676	2.695534	1.7248002	0.39200956	181.40625
0	BrCC1(OC(COC(=O)c2ccc(C)cc2)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(C)cc1)OC	148.5	17	0.47058824	0.8888889	9	3.7905107	10.39605	5372	66	18	71	105.47188	1.4855194	31	16	0.21621622	18	74	3	16	0.21621622	53	0	24.304415	19.074467	13.856998	9.4312449	1	611.48499	40	1	31	0	0	0	0	8	0	0	43	28.863232	21.327698	19.151035	12.348174	0	0.302118	6.4262648	208	1.4929101	3.3720663	-3.3720663	0.08727856	0.10348243	78.542519	109.004	9.8098574	4.9049287	1.1085443	44.125496	0	129.77246	123.77989	0	0	0	43.204517	10.015024	0.8223716	0.55347288	0.096017838	0.17762837	0.44652709	0.081610531	455.81366	306.77188	53.219543	98.453583	247.49535	45.234043	3.3759999	-3.3729999	3.3759999	-3.3729999	0.087085307	0.10346872	0.8223716	0.55347288	0.096017838	0.17762837	0.44652709	0.081610531	455.81366	306.77188	53.219543	98.453583	247.49535	45.234043	0.087085307	0.10346872	32.904274	15.134642	8.3481255	27.106514	12.402875	6.8164058	8.4049673	84.696587	47.633415	15.398502	5	0	0	0	29	45.708275	0	0	0	434.85654	51.636765	0	5.3562598	0	23.236393	74.405388	39.664192	90.700096	35.383869	0	211.71822	0	145.93214	15.06335	126.58609	0	0	38.519398	0	211.71822	62.900585	181.31601	97.360001	0.81713074	554.26721	748.33191	6.76648	7.0349593	-317.07437	-2916.8433	-245.72597	-9.6660004	9.6660004	-0.56928998	138.3866	27.735661	0.80833954	76.270866	0.082723819	-2.7912717	1.7985089	7.0384994	0.78348613	25.460344	75.462524	6.708703	-317.67316	-2870.5425	-228.55702	-9.6556196	9.6556196	-0.65167999	0.97414327	15519.267	5.0378203	6.9458656	-297.164	-2886.5386	-242.64848	-9.7129097	9.7129097	-0.63301998	909.5849	488.87195	420.71292	799.065	110.51987	1650.4318	1419.0647	68.159027	231.36702	0.53746712	0.46253288	0.87849414	0.12150583	1.814489	1.5601234	598.70441	1.1288519	0.079865254	4.8472037	2.8331301	1.3698412	541.6875
0	S=C(N[S+2]([O-])([O-])c1ccc(C)cc1)Nc1ccccc1	148.5	12	0.5	1	6	3.3039858	8.3256388	886	27	12	34	60.367798	1.7755235	14	6	0.17142858	12	35	1	6	0.17142858	22	0	12.462139	8.1961527	7.8191681	4.2320509	0	306.41	20	0	14	0	0	0	2	2	0	2	21	14.587576	9.6733618	9.4711637	6.0268402	0	0.48464775	5.3923173	100	1.7778938	1.3835382	-1.3835382	0.21640748	0.27634984	37.305965	78.391998	0	10.105608	0	4.1846013	0	54.085037	81.140694	34.546043	0	0	0	0.13689101	0.9855901	0.56655705	0.00045646	0.01440993	0.43344295	0.013953469	295.57535	169.90868	0.13689101	4.3214922	129.98817	4.1846013	1.3839999	-1.385	1.3839999	-1.385	0.21604046	0.27581227	0.9855901	0.56655705	0.00045646	0.01440993	0.43344295	0.013953469	295.57535	169.90868	0.13689101	4.3214922	129.98817	4.1846013	0.21604046	0.27581227	16.371881	7.3198571	5.0578513	14.3281	6.3584962	4.3696637	4.5552583	43.579102	24.240898	8.4199371	3	0	0	2	12	63.401035	0	0	13.757783	178.07805	29.971785	0	2.4423201	16.404997	66.466957	6.6407428	0	3.185575	1.5507339	0	158.78867	0	81.274788	8.41642	48.171688	0	17.955732	3.185575	20.767498	158.78867	0.28452146	85.158783	90.290001	0.80957675	299.89685	378.48172	2.763	9.105916	-148.60173	-940.5354	16.243731	-8.7541704	8.7541704	-1.0658799	45.562302	12.639609	-4.2995596	37.085094	0.005353693	-11.521887	0.57968354	3.0378714	1.0742579	-7.7853074	41.384651	9.9213505	-151.60376	-933.44031	152.57799	-8.7261696	8.7261696	-2.0360301	2.5164356	4804.8081	3.9599214	9.4550438	-136.87517	-907.21857	17.08024	-8.6486597	8.6486597	-1.06653	538.17017	305.33588	232.8343	533.36755	4.8025947	422.58484	322.47552	72.501549	100.10931	0.56735933	0.43264067	0.99107605	0.008923934	0.78522527	0.59920734	317.79926	1.0680958	0.046735797	4.2912955	1.5318292	0.92771214	286.875
0	Clc1ccc(OC(=O)c2ccc(Oc3ccc(cc3)C(=O)Oc3ccc(Cl)cc3)cc2)cc1	148.60001	22	0.5	1	11	4.1720786	9.7306452	4152	48	24	49	75.299706	1.5367287	16	8	0.15384616	24	52	2	8	0.15384616	26	0	18.546633	14.237604	10.552356	7.7854691	0	479.315	33	0	26	2	0	0	0	5	0	0	36	23.208532	17.087212	15.95753	11.198639	0	0.3512581	6.1699252	170	1.0933802	2.1317546	-2.1317546	0.14015226	0.14509054	13.456573	102.08025	0	0	0	29.416998	0	196.07846	59.163895	0	0	0	32.141354	2.503756	0.85267705	0.66665119	0.079673	0.14732297	0.33334881	0.067649968	370.77917	289.88748	34.645111	64.062111	144.95383	29.416998	2.1300001	-2.131	2.1300001	-2.131	0.14037558	0.14500235	0.85267705	0.66665119	0.079673	0.14732297	0.33334881	0.067649968	370.77917	289.88748	34.645111	64.062111	144.95383	29.416998	0.14037558	0.14500235	26.074074	12.807997	8	19.851997	9.6630163	5.9955997	5.8130355	64.798691	25.995312	12.805501	2	0	0	0	22	27.133842	0	0	0	325.55637	70.762344	0	7.2767	32.999664	15.490929	0	0	54.095581	0	0	289.29218	0	99.271004	12.6459	47.724434	32.999664	0	27.344862	7.0012131	282.29095	15.490929	78.297287	61.830002	0.81391078	434.84128	588.90363	7.8899999	2.5495417	-255.66536	-1771.0674	-71.55806	-9.5332203	9.5332203	-0.97736001	113.55893	17.688002	-3.9080031	71.09668	0.15033051	-2.5170031	1.7022811	5.7569232	0.29960948	17.164717	75.004677	3.6429341	-254.42915	-1749.9917	-91.071899	-9.5641203	9.5641203	-1.0139	0.16542603	24740.328	7.1844282	2.7061644	-235.29521	-1740.6666	-81.896461	-9.3639402	9.3639402	-0.93566	783.45123	343.53702	439.91422	712.21722	71.234032	731.73383	937.45721	96.377205	205.72336	0.43849188	0.56150812	0.90907663	0.090923376	0.93398774	1.1965737	465.4411	1.1487907	0.031188959	6.4202619	1.3698422	1.1338438	417.23438
0	O=C1c2cc(OC)cc(OC)c2C1=O	149	7	0.42857143	0.75	4	2.5364029	7.3341684	283	21	6	22	32.888214	1.4949188	8	4	0.17391305	6	23	2	4	0.17391305	15	0	7.7876935	6.1547008	4.0376935	2.4047005	1	192.17	14	0	10	0	0	0	0	4	0	0	15	10.292529	6.878315	6.6850705	3.2996597	0	0.61744827	4.9068904	74	2.0746493	1.2819808	-1.2819808	0.1841609	0.27130604	52.203854	53.248665	0	0	16.917038	0	0	24.509808	0	0	0	0	27.133842	5.0075121	0.72596246	0.3164503	0.17953986	0.27403751	0.6835497	0.094497658	129.96233	56.651161	32.141354	49.058392	122.36956	16.917038	1.283	-1.2819999	1.283	-1.2819999	0.18394388	0.27145085	0.72596246	0.3164503	0.17953986	0.27403751	0.6835497	0.094497658	129.96233	56.651161	32.141354	49.058392	122.36956	16.917038	0.18394388	0.27145085	10.515555	3.8677685	1.546875	7.5733685	2.7077577	1.0595566	1.4647748	26.142344	14.493656	4.8953896	2	0	0	0	6	27.133842	0	0	0	107.35093	38.841591	0	1.0828	21.999775	11.375222	0	0	54.095581	70.767738	0	35.286369	0	10.486856	4.8207002	47.724434	21.999775	0	16.858006	0	35.286369	11.375222	70.767738	52.599998	0.81300157	179.02072	236.371	0.99000001	5.9753637	-115.7269	-571.28424	-57.553452	-9.5803003	9.5803003	-0.80646998	81.126305	57.766701	1.047399	25.510252	0.0000426	-4.6810951	-7.3137197	5.2256918	0.082437456	-0.062659293	24.462854	5.5577369	-116.131	-568.99884	-87.900803	-9.3951902	9.3951902	-0.82562	0.89503157	1420.1157	2.7184358	5.1260414	-107.55005	-559.83069	-78.530922	-9.5607996	9.5607996	-0.76729	378.82156	257.75183	121.06974	248.97849	129.84306	330.69559	155.21141	136.68208	175.48418	0.68040431	0.31959569	0.65724474	0.34275523	0.87295872	0.40972167	198.59303	1.1029396	0.025911314	2.3949361	1.9057679	0.38551268	174.23438
0	O=C(Oc1cc(C)ccc1C1(Oc2cc(C)ccc2C(C)(C)C1)C)c1ccccc1	149	13	0.46153846	0.85714287	7	3.4450219	9.5491438	2324	53	18	58	72.020111	1.241726	28	9	0.14754099	18	61	1	9	0.14754099	42	0	18.282705	17.057961	10.364479	9.3438578	0	400.51801	30	0	27	0	0	0	0	3	0	0	33	21.518297	19.104084	14.177289	12.021641	0	0.37824166	6.044394	166	1.514837	1.7723749	-1.7723749	0.16857459	0.18818285	76.928642	63.836285	0	0	0	14.708499	0	120.58958	123.27969	0	0	0	16.070677	2.503756	0.92035997	0.62798023	0.044445254	0.079640031	0.37201977	0.035194777	384.63419	262.4437	18.574432	33.282932	155.47342	14.708499	1.776	-1.774	1.776	-1.774	0.16835585	0.18827508	0.92035997	0.62798023	0.044445254	0.079640031	0.37201977	0.035194777	384.63419	262.4437	18.574432	33.282932	155.47342	14.708499	0.16835585	0.18827508	23.168043	9.0944004	5.0101776	17.457378	6.7811584	3.7080798	3.9460416	68.596207	35.399796	11.999097	1	0	0	0	24	13.566921	0	0	0	347.7869	36.633049	0	6.8096399	21.999775	7.7454643	0	0	39.790092	0	0	194.07503	18.868406	177.11693	11.94985	23.862217	21.999775	0	26.41473	0	212.94344	7.7454643	166.63008	35.529999	0.68198138	417.91711	587.28583	7.5149999	1.7812953	-208.25835	-1877.3623	-47.264019	-8.7295504	8.7295504	-0.30563	119.52388	19.635897	-0.34957731	74.162376	0.1690944	1.0099776	1.3939936	9.6181326	3.6122684	14.544387	74.511955	1.8837084	-208.71526	-1853.8516	-34.896252	-8.7733898	8.7733898	-0.38297001	0.36247757	5724.6777	3.780633	1.7914011	-195.61505	-1851.1084	-60.532829	-8.88202	8.88202	-0.37812999	670.56342	406.41531	264.14807	646.8985	23.664883	721.79358	468.59869	142.26724	253.19492	0.60608041	0.39391962	0.96470898	0.035291046	1.0763987	0.69881338	446.02829	0.95799798	0.35596681	2.8510237	2.7797387	1.7010049	418.07812
0	s1c2ccccc2[nH0]c1C(C#N)=Cc1ccccc1C	149	10	0.5	1	5	3.1339345	8.3483877	825	29	15	32	45.49358	1.4216744	12	4	0.11764706	16	34	1	5	0.14705883	16	1	11.815325	9.6961527	7.1276159	5.2320509	0	276.36301	20	0	17	0	0	0	2	0	0	1	22	13.949383	11.53517	9.7751884	7.4350882	0	0.49991596	5.4594316	104	1.5693735	1.0928625	-1.0928625	0.17062947	0.23637755	21.471771	47.296566	20.299505	19.760618	0	0	0	51.859165	85.784325	0	17.742489	0	5.6825762	0	0.97894537	0.59677786	0.021054609	0.021054609	0.40322217	0	264.21445	161.06856	5.6825762	5.6825762	108.82846	0	1.0930001	-1.092	1.0930001	-1.092	0.17017384	0.23626374	0.97894537	0.59677786	0.021054609	0.021054609	0.40322217	0	264.21445	161.06856	5.6825762	5.6825762	108.82846	0	0.17017384	0.23626374	14.917356	6.8400002	3.4425001	10.289224	4.6167188	2.2868261	2.3751225	43.021515	17.378485	8.4779482	2	0	0	0	16	23.425066	0	0	0	222.55525	15.375164	0	4.6689038	0	16.78553	0	47.661102	7.3007236	0	0	147.22098	17.643185	64.603706	8.4282999	0	47.844887	0	23.90247	6.0755024	141.14548	17.643185	64.603706	36.68	0.72913677	269.89703	379.02765	4.506	3.9366262	-127.81794	-846.61163	124.11456	-9.0220604	9.0220604	-0.68528003	53.089355	6.0254545	0.096565649	31.965326	0.011719179	-1.4937942	-0.72969449	3.8144538	0.7660498	12.002096	31.868761	4.0318427	-129.38467	-846.10449	106.29695	-9.2823496	9.2823496	-0.81882	0.610425	2897.7546	3.2381043	4.2186737	-117.37379	-824.50189	127.45151	-9.3348703	9.3348703	-0.96323001	508.57245	279.41257	229.15988	500.35913	8.2133112	305.39795	250.24258	50.252686	55.155346	0.54940563	0.45059437	0.98385024	0.016149737	0.60050035	0.49204904	299.38989	0.99254948	0.20804656	2.966408	1.7966298	1.3530415	278.4375
0	O=C(O)Cc1ccccc1O	149	6	0.5	1	3	2.4257765	6.599061	158	12	6	19	27.955736	1.4713545	8	4	0.21052632	6	19	1	4	0.21052632	12	0	5.8191833	4.5165076	3.1857948	2.534457	0	152.149	11	0	8	0	0	0	0	3	0	0	11	8.2675848	5.2675848	5.1983771	3.4663265	0	0.68403846	4.4594316	50	2.3308904	1.1715051	-1.1715051	0.2253743	0.30691195	8.5307722	34.221378	0	0	20.648346	14.708499	0	14.463444	36.764713	0	0	0	13.566921	15.535081	0.59316337	0.50700951	0.18367936	0.4068366	0.49299049	0.22315724	93.980301	80.330154	29.102001	64.458847	78.108994	35.356846	1.1720001	-1.1720001	1.1720001	-1.1720001	0.22525597	0.30716723	0.59316337	0.50700951	0.18367936	0.4068366	0.49299049	0.22315724	93.980301	80.330154	29.102001	64.458847	78.108994	35.356846	0.22525597	0.30716723	9.090909	4.1326532	2.8444445	6.5231295	2.8546913	1.8984298	1.6928656	21.820345	9.7036562	4.0496144	3	0	0	3	6	0	0	0	0	81.251015	23.167019	40.700764	1.0192699	25.385227	7.7454643	23.862217	25.385227	3.185575	18.868406	0	70.572739	0	5.2434282	3.9446599	23.862217	25.385227	25.385227	8.4290028	0	89.441139	7.7454643	0	57.529999	0.77646232	158.43915	195.95155	1.3609999	4.4522266	-90.88945	-412.33423	-112.16171	-9.3121796	9.3121796	0.048700001	17.874729	1.5252022	-1.9622979	16.614271	0.084029026	-5.8843122	0.23228474	1.6425221	0.62945807	-2.2235813	18.576571	4.2037759	-91.192238	-410.59381	-114.88736	-9.11728	9.11728	-0.098410003	0.72647905	844.57666	2.3560526	4.248611	-84.667397	-403.6156	-113.53362	-9.3428898	9.3428898	-0.00783	326.49884	185.97034	140.5285	191.47856	135.02029	217.95724	164.69942	45.441833	53.257828	0.56958956	0.43041041	0.58646011	0.41353989	0.66755897	0.50444102	170.34128	1.0545306	0.08567404	2.1748147	1.3836595	0.63657105	144.28125
0	s1c2ccccc2[nH0]c1C(=Cc1ccc(C)cc1)C(=O)N	149	11	0.45454547	0.83333331	6	3.2118196	8.4896593	947	30	15	35	54.735069	1.5638591	14	5	0.13513513	16	37	2	6	0.16216215	19	0	12.353709	9.6961527	7.3908253	5.2260675	0	294.37799	21	0	17	0	0	0	2	1	0	1	23	14.819627	11.405413	10.13103	7.3433366	0	0.48250595	5.523562	110	1.5766181	1.5425785	-1.5425785	0.16249642	0.23715311	21.471771	47.296566	0	36.998642	0	12.949531	0	49.650627	87.992867	0	0	0	19.249496	6.6511192	0.86236072	0.57940817	0.091761351	0.13763927	0.42059183	0.045877922	243.41048	163.54411	25.900616	38.850147	118.71651	12.949531	1.543	-1.5420001	1.543	-1.5420001	0.16267012	0.23735408	0.86236072	0.57940817	0.091761351	0.13763927	0.42059183	0.045877922	243.41048	163.54411	25.900616	38.850147	118.71651	12.949531	0.16267012	0.23735408	15.879017	7.0507812	3.8548484	11.504176	5.0187349	2.7067249	2.7493527	45.157101	19.202898	8.750741	2	0	0	1	15	19.249496	0	0	17.742489	202.25574	28.324696	0	3.63062	32.897186	22.044313	23.862217	0	7.3007236	0	0	147.22098	17.643185	64.603706	8.7864399	23.862217	16.78553	0	7.3007236	38.972691	141.14548	22.901968	64.603706	55.98	0.7473858	282.26062	393.87689	3.7909999	2.8762238	-142.95547	-937.43536	52.962238	-9.0551796	9.0551796	-0.81304997	61.849491	8.4748802	-2.4163413	36.478458	0.081817091	-3.267216	-0.36264315	3.8315451	3.0817492	13.345431	38.894802	3.0036881	-144.6411	-933.86304	36.369141	-9.2512798	9.2512798	-0.85953999	0.64628685	4523.3184	3.9199083	3.5322032	-131.49924	-914.88556	54.785858	-9.2328796	9.2328796	-1.1116199	541.46484	331.17444	210.29044	490.69238	50.772488	511.00217	324.26785	120.884	186.7343	0.6116268	0.3883732	0.90623122	0.093768753	0.94374019	0.59887147	309.87747	1.0399178	0.036936767	4.2969308	1.4297007	0.82582456	283.07812
0	s1c(N=Nc2ccc(F)cc2)c([nH0]c1C(C#N)=Cc1ccc(N(C)C)cc1)C	149	17	0.47058824	0.8888889	9	3.810113	9.2885723	2392	40	17	46	75.176895	1.6342803	18	9	0.1875	17	48	2	11	0.22916667	28	1	16.534929	12.696153	9.3198795	5.4700847	0	391.474	28	0	21	0	1	0	5	0	0	1	30	20.095648	14.68987	13.456729	7.7347484	0	0.38983503	5.9068904	142	1.4174089	1.6494191	-1.6494191	0.12410193	0.16989568	53.763638	62.67173	29.320351	0	19.760618	0	0	153.21793	24.509808	0	36.584568	11.908636	5.6825762	0	0.9060142	0.58352274	0.044263545	0.093985818	0.41647729	0.049722273	360.06802	231.90352	17.591211	37.35183	165.51634	19.760618	1.645	-1.647	1.645	-1.647	0.12462006	0.17000607	0.9060142	0.58352274	0.044263545	0.093985818	0.41647729	0.049722273	360.06802	231.90352	17.591211	37.35183	165.51634	19.760618	0.12462006	0.17000607	22.68	10.857822	6.4975009	16.180597	7.6415668	4.5286694	4.4158969	57.919273	28.440725	11.180904	4	0	0	0	18	42.267143	0	0	0	304.8905	37.449879	0	6.4075041	3.1243138	16.78553	0	47.661102	6.8718963	99.120392	0	153.45207	17.643185	86.006882	11.2327	0	96.131012	3.1243138	23.473642	18.749662	141.14548	17.643185	130.39807	64.639999	0.75884515	397.41986	515.88123	5.1069999	4.8535924	-201.4868	-1388.1049	147.72816	-8.33179	8.33179	-1.38346	79.353493	13.709551	-1.2257729	44.937382	0.059447054	-2.7324028	0.12438904	4.8042765	0.2706832	15.718446	46.163155	4.6342087	-202.9337	-1385.056	116.77463	-8.5908298	8.5908298	-1.45596	0.55095232	12279.831	5.6007314	4.2407031	-182.0694	-1350.2422	139.3306	-8.6394396	8.6394396	-1.568	695.26849	399.78375	295.48471	612.31934	82.94915	657.64429	486.66333	104.29903	170.98093	0.57500631	0.42499369	0.88069481	0.11930521	0.94588536	0.69996464	415.65399	1.0426273	0.016113054	5.8656096	1.7912599	0.74456406	375.46875
0	O=C(N)NN=C(CC)CCCc1ccccc1	149	11	0.45454547	0.83333331	6	3.2981818	7.8360243	638	18	6	36	52.546074	1.4596132	19	9	0.25	6	36	2	10	0.27777779	28	0	10.14799	8.2151785	5.8684635	4.6784506	1	233.315	17	0	13	0	0	0	3	1	0	0	17	12.510225	9.0960121	8.2195454	5.7483482	0	0.52255934	5.0874629	74	2.0607064	1.5129278	-1.5129278	0.22055402	0.23175693	53.618797	21.326929	0	25.857038	0	0	17.440542	37.013794	80.022194	0	9.4210396	17.442276	0	6.6511192	0.84548026	0.5600965	0.089635253	0.15451974	0.43990353	0.064884484	227.2598	150.55043	24.093395	41.533936	118.24331	17.440542	1.512	-1.5140001	1.512	-1.5140001	0.22089948	0.2318362	0.84548026	0.5600965	0.089635253	0.15451974	0.43990353	0.064884484	227.2598	150.55043	24.093395	41.533936	118.24331	17.440542	0.22089948	0.2318362	15.058824	9	7.1111112	11.552552	6.7801857	5.279922	4.6075559	39.651066	21.728933	6.9609342	2	0	0	2	11	22.987961	0	0	27.163528	173.89345	24.140093	0	2.4435699	50.785416	7.5867038	0	0	3.185575	35.531414	0	88.215919	56.605217	57.188232	6.9825101	23.862217	16.663008	17.888229	3.185575	32.897186	163.68954	7.5867038	33.326015	67.480003	0.68490851	268.79373	340.65134	2.3380001	5.1651392	-124.32256	-754.67297	1.18879	-9.2835102	9.2835102	0.52341002	32.318714	8.7490454	-4.0971384	20.746258	0.021109434	-4.7838154	0.36350796	2.6797917	2.1724954	-0.24099581	24.843395	4.9011784	-124.65922	-748.90448	2.8183999	-9.2587605	9.2587605	0.25797001	0.70534122	3941.6123	4.1102252	5.2754464	-113.31149	-736.6618	1.81914	-9.1485004	9.1485004	0.38229001	512.77972	329.42734	183.35239	442.70715	70.072578	498.09415	277.59552	146.07497	220.49864	0.64243442	0.35756558	0.86334759	0.1366524	0.97136086	0.5413543	293.91974	0.95848	0.083728708	3.820648	1.4131749	1.1055394	243.42188
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(O)c(OC)c1)c1ccccc1	149	12	0.5	1	6	3.3521876	8.7374592	1219	36	17	37	65.446808	1.7688326	14	5	0.125	17	40	0	5	0.125	23	0	13.118	9.1961527	7.9495602	4.1873927	0	326.38	23	0	16	0	0	0	4	2	0	1	26	15.811191	10.698306	11.258351	5.9494896	0	0.46357921	5.7004399	126	1.3726362	1.8561169	-1.8561169	0.11713791	0.19248177	27.206198	51.184631	30.658073	11.190562	23.490797	0	0	26.718348	93.290039	18.842079	0	3.8753545	0	10.271297	0.87315816	0.51561511	0.047675584	0.12684184	0.48438489	0.079166263	259.08994	152.99712	14.146651	37.637447	143.73027	23.490797	1.855	-1.857	1.855	-1.857	0.11698113	0.19224556	0.87315816	0.51561511	0.047675584	0.12684184	0.48438489	0.079166263	259.08994	152.99712	14.146651	37.637447	143.73027	23.490797	0.11698113	0.19224556	16.467455	7.0869246	3.2544379	12.740485	5.4143543	2.4626861	2.9991956	46.399101	22.140898	8.9256449	3	0	0	2	13	18.842079	0	0	9.4210396	194.97969	43.777981	13.566921	2.8748	36.385113	52.990814	0	0	3.185575	36.076946	0	146.65897	2.3471277	42.706398	8.8187504	0	71.487701	0.69307917	16.019558	23.401724	141.14548	0	67.603409	72.199997	0.80230165	296.72739	406.8046	3.293	6.2230973	-169.09657	-1137.2007	104.63296	-8.50107	8.50107	-0.71043003	70.721733	18.106228	3.2111316	41.781162	0.012657959	-3.7620754	-0.58000779	5.8595524	0.15542512	5.5421405	38.57003	5.5772762	-170.97472	-1135.5623	40.891109	-8.9315004	8.9315004	-0.53393	0.45005244	5424.3325	4.0767245	6.6170421	-153.06348	-1107.2896	78.493446	-8.9326401	8.9326401	-0.93684	550.46509	315.74969	234.71541	495.49426	54.970814	585.71564	435.86652	81.034279	149.84915	0.5736053	0.4263947	0.90013748	0.099862486	1.0640378	0.79181498	327.5029	1.1052021	0.062168885	4.1430044	1.5596673	1.0330039	295.3125
0	O=C1N(N=C(C)C1=NNc1ccccc1OC)CN1CCCCC1	149	13	0.46153846	0.85714287	7	3.4887121	8.8591957	1465	35	6	47	73.927238	1.5729201	23	7	0.14285715	6	49	3	8	0.1632653	40	0	14.157393	11.052042	8.2531853	4.8273501	0	329.40399	24	0	17	0	0	0	5	2	0	0	26	16.940947	11.957819	11.685872	5.893847	0	0.43739632	5.7004399	122	1.482528	1.9820156	-1.9820156	0.1498156	0.17472041	106.83233	77.929436	0	15.318564	0	12.949531	0	60.66011	33.211121	0	22.717434	0	13.566921	2.503756	0.91605115	0.38375321	0.046488803	0.083948843	0.61624676	0.03746004	316.66898	132.65935	16.070677	29.020208	213.02985	12.949531	1.9859999	-1.983	1.9859999	-1.983	0.14954683	0.17448311	0.91605115	0.38375321	0.046488803	0.083948843	0.61624676	0.03746004	316.66898	132.65935	16.070677	29.020208	213.02985	12.949531	0.14954683	0.17448311	18.781065	9.087347	4.8034024	15.007968	7.1861873	3.7699785	4.493753	52.360237	32.63776	9.1521683	4	0	0	1	12	32.409	0	0	9.4210396	241.11588	44.01046	0	2.1245999	10.999887	34.786613	23.862217	54.889908	0	68.709885	0	70.572739	56.605217	41.326191	9.4297705	23.862217	50.452007	0	5.2434282	20.644976	127.17796	65.662186	68.709885	69.529999	0.73036706	345.68921	451.01157	2.4560001	4.6671982	-180.62668	-1306.7195	56.961781	-8.4754696	8.4754696	-0.60933	83.852936	40.824306	4.3253546	43.805996	0.019554297	-2.3865263	-0.25821945	4.0231471	0.78711116	-4.561851	39.480644	3.9135315	-181.16672	-1302.8635	16.493441	-8.6345701	8.6345701	-0.71390003	0.62171185	6567.0708	4.4649997	4.4530897	-163.25851	-1279.8427	25.707781	-8.5963802	8.5963802	-0.90261	614.07092	458.21048	155.86043	568.84924	45.221691	910.00604	309.07123	302.35007	600.93481	0.74618495	0.25381503	0.92635757	0.073642455	1.4819233	0.50331521	365.76459	1.0101027	0.044085529	4.6784859	1.7167979	0.98232085	326.10938
0	BrC1CN(C)C(=O)NC1=O	149	5	0.40000001	0.66666669	3	2.1110144	6.3436699	111	13	0	17	34.225742	2.013279	7	1	0.05882353	0	17	2	1	0.05882353	15	0	7.0121284	3.284457	3.7261133	0.69692343	1	207.02699	10	1	5	0	0	0	2	2	0	0	10	7.7236147	3.4391575	4.6090608	0.74158162	0	0.72192812	4.321928	48	2.4862268	1.1980315	-1.1980315	0.27125296	0.2718935	49.227173	12.796158	0	8.6190128	12.949531	0	17.440542	0	43.624847	0	0	13.566921	13.703812	0	0.66462237	0.41235623	0.15861717	0.33537763	0.58764374	0.17676046	114.26719	70.895584	27.270733	57.660805	101.03242	30.390074	1.196	-1.198	1.196	-1.198	0.27173913	0.27212021	0.66462237	0.41235623	0.15861717	0.33537763	0.58764374	0.17676046	114.26719	70.895584	27.270733	57.660805	101.03242	30.390074	0.27173913	0.27212021	8.1000004	2.9387755	1.75	8.5773354	3.1333067	1.8762602	2.6875424	20.32155	13.498449	3.8855953	2	0	0	1	4	27.133842	0	0	5.6825762	100.07603	30.390074	0	-0.068499997	18.01075	13.213054	28.142542	18.439579	0	32.897186	0	0	0	69.816307	3.88837	47.724434	3.1243138	18.01075	4.2803254	0	0	28.528318	78.85128	49.41	1.1030786	171.92799	187.68111	-0.236	4.0103717	-93.003113	-401.85715	-58.310768	-10.19846	10.19846	-0.43904001	12.857492	5.2016921	-6.3844233	4.7597113	0.16763037	-4.2766199	0.05800179	0.48626021	0.40583694	2.1841969	11.144135	3.6658394	-93.036858	-401.33987	-71.312683	-10.69751	10.69751	-0.67378998	0.65362161	944.95947	2.1364517	3.8140526	-85.275909	-391.61389	-78.555473	-10.11375	10.11375	-1.13609	322.14523	175.69032	146.45491	229.4984	92.646835	210.12563	175.45297	29.235415	34.672646	0.54537612	0.45462385	0.71240664	0.28759336	0.65226984	0.54463941	169.4328	1.4265426	0.1612795	1.7680639	1.3114097	0.71004772	145.125
0	Clc1ccc(cc1)C=C1SC(=S)N(CN2CCOCC2)C1=O	149	13	0.46153846	0.85714287	7	3.3979607	8.6022778	1137	31	6	37	69.54306	1.8795421	15	3	0.07692308	6	39	3	4	0.1025641	30	0	14.216592	8.9222851	8.546381	3.6487174	0	354.88199	22	0	15	1	0	0	2	2	0	2	24	15.526733	9.957819	10.63103	4.7828231	0	0.46637034	5.5849624	114	1.4983172	1.6364737	-1.6364737	0.16271503	0.23052068	58.617615	98.689774	31.384512	0	0	12.949531	0	38.973251	73.852371	0	0	0	13.566921	2.503756	0.91220301	0.38995942	0.048619796	0.087796964	0.61004061	0.039177164	301.51752	128.8963	16.070677	29.020208	201.64143	12.949531	1.633	-1.637	1.633	-1.637	0.16289039	0.23029932	0.91220301	0.38995942	0.048619796	0.087796964	0.61004061	0.039177164	301.51752	128.8963	16.070677	29.020208	201.64143	12.949531	0.16289039	0.23029932	16.84375	7.7134986	4.3083901	16.457809	7.5281291	4.201365	5.63166	48.185894	27.072105	9.3019505	4	0	0	0	15	47.455189	0	0	0	248.8044	23.601206	0	2.4012001	0	11.507411	34.862103	96.742424	3.185575	1.5507339	0	74.073341	17.643185	116.56021	9.4064999	34.862103	6.2486277	0	4.7363091	3.5006065	70.572739	119.64439	116.56021	64.870003	0.85395008	330.53772	415.577	2.711	2.0175841	-170.96362	-1121.1558	8.3734398	-8.9716902	8.9716902	-1.3878599	55.493111	11.308271	1.5660421	38.557232	0.01795931	-1.9820204	0.61164749	3.4760892	0.39974526	1.5219115	36.991188	2.2417336	-173.42906	-1117.5049	-5.4644599	-9.4705496	9.4705496	-1.2407399	0.48618582	6856.6191	4.3955479	3.1005049	-156.41757	-1092.1021	11.66664	-9.2369003	9.2369003	-1.83532	567.27905	362.3013	204.97777	523.56635	43.712719	591.638	335.54861	157.32352	256.08939	0.63866502	0.36133498	0.92294317	0.077056818	1.04294	0.59150535	340.64502	1.1539119	0.055593602	4.1482897	1.3697246	0.97809601	307.54688
0	O=C1Cc2c1c(C)c1c(c2C(=O)OC)C(C)C1=O	149.5	7	0.42857143	0.75	4	2.6432266	8.0926313	528	32	6	30	42.884197	1.4294733	12	5	0.15625	6	32	3	5	0.15625	23	0	10.41745	8.7844572	5.8365521	4.6118073	0	244.24599	18	0	14	0	0	0	0	4	0	0	20	13.187716	9.4806099	8.4852695	5.6378636	0	0.53921634	5.321928	104	1.901106	1.3047818	-1.3047818	0.2254432	0.24122347	76.504524	15.004698	0	16.917038	0	14.708499	0	25.373297	18.747677	0	0	0	40.700764	2.503756	0.72482681	0.41492629	0.20528588	0.27517319	0.58507371	0.069887303	152.54724	87.325493	43.204517	57.913017	123.13476	14.708499	1.3049999	-1.304	1.3049999	-1.304	0.22528736	0.24156442	0.72482681	0.41492629	0.20528588	0.27517319	0.58507371	0.069887303	152.54724	87.325493	43.204517	57.913017	123.13476	14.708499	0.22528736	0.24156442	13.005	4.25	1.536	9.5758581	3.0679257	1.0925725	1.6321123	35.849518	17.908484	6.4341397	3	0	0	0	11	40.700764	0	0	0	125.7436	34.129295	0	1.82019	0	19.120686	10.999887	0	90.700096	54.252274	4.4107962	0	0	66.652031	6.3298502	82.58654	0	0	23.524246	0	18.868406	19.120686	102.0359	60.439999	0.78609228	210.46025	310.70908	1.773	2.6947446	-140.31653	-835.4657	-46.579849	-10.11933	10.11933	-1.04857	64.689865	42.03474	-0.99500781	24.181128	0.027522644	-2.942203	-4.9513464	2.8138409	0.079551585	0.58397776	25.176136	2.6099811	-140.77528	-831.31073	-88.036339	-10.07592	10.07592	-1.19563	0.83522159	2153.9617	2.96965	2.4625971	-130.78442	-820.95959	-76.390053	-10.14304	10.14304	-1.02549	447.53418	307.49396	140.04024	348.50046	99.03373	401.2796	182.61247	167.4537	218.66713	0.68708485	0.31291518	0.77871245	0.22128752	0.89664572	0.40804139	255.90942	1.0603544	0.066424429	2.60183	2.0371096	0.67056799	230.34375
0	O=C(O)C1Cc2cc3OCOc3cc21	149.5	7	0.42857143	0.75	4	2.6303205	7.3039179	287	19	6	22	32.888214	1.4949188	8	2	0.083333336	6	24	1	2	0.083333336	17	0	7.318223	5.6462646	4.4071822	2.9938524	0	192.17	14	0	10	0	0	0	0	4	0	0	16	9.7067423	6.2925286	6.7540202	3.7828231	0	0.64206427	5	80	1.6879866	1.3555945	-1.3555945	0.19724943	0.24402918	12.796158	17.061544	16.917038	21.201273	10.324173	14.708499	0	37.628201	0	0	0	0	13.566921	12.775052	0.6727289	0.40750819	0.16780587	0.3272711	0.59249181	0.15946524	105.60422	63.970173	26.341974	51.374645	93.008682	25.032671	1.354	-1.3559999	1.354	-1.3559999	0.1971935	0.24410029	0.6727289	0.40750819	0.16780587	0.3272711	0.59249181	0.15946524	105.60422	63.970173	26.341974	51.374645	93.008682	25.032671	0.1971935	0.24410029	9.2421875	3.25	1.3702422	7.1709232	2.4677379	1.0232909	1.2639971	26.142344	13.535656	4.7282991	2	0	0	2	7	0	0	0	0	82.359558	36.633049	27.133842	1.13957	21.999775	7.7454643	23.862217	48.369339	6.37115	18.868406	4.4107962	35.286369	0	10.486856	4.6645799	23.862217	21.999775	25.385227	21.268803	0	54.154774	30.729576	0	55.759998	0.83618224	156.97887	229.81831	1.176	4.2502909	-115.77868	-580.53168	-85.090286	-8.9501696	8.9501696	-0.1718	33.630707	12.275949	-0.27556181	16.87365	0.012485296	-6.4262743	-0.36161846	1.747723	0.065621704	3.0825191	17.149212	4.1252379	-116.18526	-578.396	-116.75366	-8.9798803	8.9798803	-0.41819999	0.72639257	1498.1361	2.7921121	4.1086483	-107.59089	-568.67578	-100.25114	-9.0115404	9.0115404	-0.16832	364.78653	224.85614	139.93039	240.33453	124.45199	304.4552	189.74561	84.925743	114.70959	0.61640471	0.38359529	0.65883613	0.34116387	0.83461201	0.52015519	190.59111	1.1445076	0.056208506	2.6702504	1.2740717	0.63307184	167.90625
0	[P+]([O-])(Oc1ccccc1)(Oc1ccccc1)C(NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C2)C1)C	149.5	18	0.5	1	9	4.0685511	10.178387	5576	59	12	77	115.59552	1.5012405	39	15	0.18518518	12	81	2	15	0.18518518	67	0	23.036854	18.653971	15.613655	11.237165	0	538.625	38	0	30	0	0	0	2	5	1	0	42	26.589365	20.260939	18.333885	13.142161	0	0.32014427	6.3923173	204	1.0391471	2.9994872	-2.9994872	0.10773534	0.11851674	151.54135	59.5709	4.2653861	21.904499	25.899061	0	13.666999	118.63012	73.529427	0	0	15.729136	36.465786	0.27378201	0.82351118	0.469107	0.10061567	0.17648882	0.53089303	0.075873151	429.44168	244.62825	52.468704	92.034767	276.84821	39.566059	3.0009999	-3.0039999	3.0009999	-3.0039999	0.10763079	0.11817577	0.82351118	0.469107	0.10061567	0.17648882	0.53089303	0.075873151	429.44168	244.62825	52.468704	92.034767	276.84821	39.566059	0.10763079	0.11817577	29.490931	13.32	7.6505313	25.824387	11.620415	6.6569333	7.8971071	88.644928	58.141071	15.205405	3	0	0	2	26	42.86298	0	0	11.365152	364.91504	65.815041	0	5.2323999	72.298531	10.517568	48.877235	18.439579	13.232388	0	0	176.43184	169.81564	58.612343	14.61304	70.158195	13.843261	49.253891	11.63966	0	346.2475	28.957146	48.125488	93.730003	0.73368937	521.47644	734.1322	4.7709999	7.385664	-282.95432	-2625.7205	-230.23721	-9.2222004	9.2222004	0.11063	76.699905	17.036299	-5.9260902	57.068127	0.032137692	-4.9774003	-1.6390812	8.0900087	1.8263377	-3.887588	62.994217	8.5213737	-284.90012	-2587.5691	-155.60336	-8.7642202	8.7642202	-1.48883	1.0789095	19675.258	6.0438957	6.1471882	-263.33286	-2570.9883	-218.966	-8.9865303	8.9865303	-0.41315001	888.94061	626.37823	262.56235	817.1134	71.827202	1879.7611	788.73724	363.81592	1091.0238	0.70463455	0.29536545	0.91919911	0.080800898	2.1146083	0.88727784	575.57233	1.0263189	0.051341806	5.8018336	2.2811604	1.3146218	524.8125
0	O=C1Oc2ccccc2C(NCC)=C1	149.5	7	0.42857143	0.75	4	2.5572817	7.3307681	286	20	6	25	37.988911	1.5195564	11	3	0.11538462	6	26	2	3	0.11538462	18	0	7.9103546	6.5938582	4.577733	3.3618073	0	189.21399	14	0	11	0	0	0	1	2	0	0	15	9.9662552	7.5520415	6.8088617	4.5067668	0	0.61744827	4.9068904	70	2.0137665	1.0765194	-1.0765194	0.27224794	0.26720396	42.489925	29.78545	8.6190128	0	0	14.708499	0	25.447229	55.51239	0	0	0	16.207567	0	0.83962208	0.50405741	0.084077202	0.16037793	0.49594256	0.07630074	161.854	97.167183	16.207567	30.916067	95.60289	14.708499	1.077	-1.076	1.077	-1.076	0.27205199	0.267658	0.83962208	0.50405741	0.084077202	0.16037793	0.49594256	0.07630074	161.854	97.167183	16.207567	30.916067	95.60289	14.708499	0.27205199	0.267658	10.515555	4.6799998	2.3431952	7.3285823	3.1609018	1.5447937	1.6546378	29.398724	15.559277	5.4148378	1	0	0	1	8	13.566921	0	0	5.6825762	130.95897	32.370327	0	1.556	29.010639	7.7454643	23.862217	18.439579	3.185575	0	0	90.972672	0	38.569443	5.3730698	23.862217	10.999887	18.01075	8.4290028	2.7567475	88.215919	26.185041	33.326015	38.330002	0.72958302	192.77007	259.3454	2.2420001	6.5214028	-104.36872	-566.42462	-33.035759	-9.0902596	9.0902596	-0.73197001	48.292675	18.23245	-0.58157784	27.466606	0.14441253	-2.1093946	0.35319129	2.0987585	0.11440487	-0.002743	28.048183	4.8569946	-104.63438	-564.25116	-39.685242	-9.1976404	9.1976404	-0.90684998	0.75053197	1412.4662	2.7321994	5.5417609	-96.355354	-554.98181	-44.896412	-9.17729	9.17729	-0.90161997	388.14072	246.11266	142.02805	318.43616	69.704536	265.06332	152.82217	104.08462	112.24116	0.63408101	0.36591896	0.82041425	0.17958574	0.68290526	0.39372879	211.25317	1.0193347	0.038360711	2.5431468	1.779483	0.49809796	185.625
0	Clc1ccc(cc1)C(=O)c1[nH0]oc(c2ccc(C)cc2)c1[S+2]([O-])([O-])c1ccccc1	149.5	13	0.46153846	0.85714287	7	3.3878481	9.562767	2291	51	23	46	78.041924	1.6965636	16	6	0.12244898	23	49	1	6	0.12244898	25	0	17.444399	13.005553	10.909539	7.3034182	0	437.90298	30	0	23	1	0	0	1	4	0	1	33	21.302753	15.38854	14.375048	10.3265	0	0.37824166	6.044394	162	1.5531098	2.4365034	-2.4365034	0.13841216	0.19134696	46.24279	55.45002	0	0	8.458519	19.342672	4.1846013	67.767296	134.97287	0	0	0	13.566921	37.918884	0.78481412	0.65538275	0.13272801	0.21518591	0.34461725	0.082457893	304.43298	254.22597	51.485802	83.471596	133.6786	31.985792	2.4360001	-2.4349999	2.4360001	-2.4349999	0.13834155	0.19137578	0.78481412	0.65538275	0.13272801	0.21518591	0.34461725	0.082457893	304.43298	254.22597	51.485802	83.471596	133.6786	31.985792	0.13834155	0.19137578	23.168043	9.8680553	5.0101776	17.904457	7.5538683	3.8094289	4.5082636	60.53669	27.261312	11.865696	4	0	0	0	21	56.468704	0	0	0	284.01538	36.03175	0	5.3935199	0	73.455894	6.8792672	0	32.990112	12.835588	0	241.4964	0	72.474655	11.37943	81.768028	19.596598	3.1014678	9.1278973	12.135002	229.36139	5.6876111	79.353928	77.239998	0.8164134	387.90457	536.37408	5.2880001	5.3710299	-226.21188	-1744.5327	28.017839	-9.8092499	9.8092499	-0.89125001	68.060333	9.7538376	-5.6088591	44.747383	0.061313596	-12.014121	-0.93629634	4.7381792	0.51287973	9.6959162	50.356243	6.9277024	-227.04453	-1723.0636	124.54783	-9.8650904	9.8650904	-1.56049	1.6799409	8403.5889	4.3806992	5.0578804	-208.42307	-1702.0315	15.81581	-9.5451002	9.5451002	-0.92973	663.39685	307.30542	356.09143	577.06152	86.335335	748.59601	867.08264	48.786003	118.48661	0.46323016	0.53676987	0.86985868	0.1301413	1.1284287	1.3070346	424.35544	1.1173222	0.049027853	3.9256713	2.429029	0.86923134	391.92188
0	O=C1OC(=NC1=Cc1oc(cc1)c1ccc(C)cc1)c1ccccc1	149.5	15	0.46666667	0.875	8	3.6219461	8.9567041	1683	35	17	40	57.280212	1.4320053	15	4	0.093023255	17	43	3	5	0.11627907	23	0	13.600162	11.928204	7.9379191	6.4700847	0	329.35498	25	0	21	0	0	0	1	3	0	0	28	17.225405	14.104083	12.186673	9.159833	0	0.43513325	5.8073549	134	1.2409991	1.80671	-1.80671	0.17640521	0.25203905	29.468142	51.184631	23.61659	12.949531	0	0	14.708499	43.257484	112.50268	0	0	5.6825762	16.070677	2.503756	0.87508833	0.57708067	0.077760644	0.12491164	0.42291936	0.047151003	272.97906	180.01717	24.25701	38.965508	131.9274	14.708499	1.808	-1.807	1.808	-1.807	0.17643805	0.25179857	0.87508833	0.57708067	0.077760644	0.12491164	0.42291936	0.047151003	272.97906	180.01717	24.25701	38.965508	131.9274	14.708499	0.17643805	0.25179857	18.367348	8.3471403	4.4659748	12.184468	5.4334888	2.8659065	2.6481669	50.467896	22.508104	9.6227713	2	0	0	0	16	19.249496	0	0	0	225.73601	56.282131	0	4.5995202	0	12.560065	34.862103	0	11.819971	29.049623	0	202.70943	17.643185	33.326015	9.5929003	44.36945	16.78553	0	14.576718	8.6343956	194.07503	30.203249	33.326015	51.799999	0.73163551	311.94455	450.16266	4.7979999	1.8637884	-176.03275	-1168.3107	35.018139	-8.44277	8.44277	-1.4223599	61.231827	17.555824	-2.2441664	37.454449	0.048726935	-1.9805006	-0.59000629	3.5595219	0.22486538	3.20331	39.698616	1.6667471	-176.39462	-1163.9823	-7.6603498	-8.4940901	8.4940901	-1.3233	0.27133116	8208.4404	4.9922714	1.5780963	-163.02711	-1145.9695	5.1937099	-8.5619602	8.5619602	-1.4396	603.7724	350.74393	253.0285	540.89618	62.87624	634.14502	457.2225	97.715408	176.92249	0.5809207	0.41907927	0.89586103	0.10413897	1.0503047	0.75727624	352.62012	1.0423142	0.016634837	5.4412508	1.5268401	0.70179135	315.98438
0	Clc1cc(Cl)c(NN=C(C#N)C2=NC(=O)C=3C=CC=CC=3=N2)cc1Cl	149.5	13	0.46153846	0.85714287	7	3.4561422	8.9876356	1576	41	6	32	59.983986	1.8744996	7	4	0.11764706	6	34	7	5	0.14705883	20	1	14.562884	8.4641018	7.9522629	4.2320509	0	391.625	25	0	16	3	0	0	5	1	0	0	27	17.974327	10.1459	11.990402	6.0244045	0	0.42433795	5.7548876	130	1.5410885	1.6905149	-1.6905149	0.17031147	0.15645209	0	48.059647	20.299505	15.318564	11.190562	12.949531	0	49.019615	119.9552	0	42.404037	0	13.566921	0	0.88668525	0.67599279	0.040770449	0.11331473	0.32400724	0.072544277	295.05658	224.94577	13.566921	37.707016	107.81781	24.140093	1.6900001	-1.6900001	1.6900001	-1.6900001	0.17041419	0.15621302	0.88668525	0.67599279	0.040770449	0.11331473	0.32400724	0.072544277	295.05658	224.94577	13.566921	37.707016	107.81781	24.140093	0.17041419	0.15621302	19.753086	8.792244	4.6464	15.805082	6.965342	3.6535685	4.403512	45.669552	13.830449	9.5381384	5	0	0	1	14	52.095604	0	0	9.4210396	219.66409	44.238747	0	4.1711841	0	29.763206	23.862217	47.661102	0	53.41964	0	116.36092	0	120.20268	10.08327	23.862217	81.293419	0	19.787321	31.146795	105.85911	11.874978	117.44593	89.970001	0.92256975	332.76358	424.49362	4.9580002	5.6672497	-200.15521	-1222.3136	163.66148	-9.04988	9.1905603	-6.2902598	120.58839	19.295557	3.1388905	52.995247	0.027965466	-5.715188	-0.34020057	42.070225	38.436913	6.5396037	49.856354	5.9885373	-197.78967	-1217.0048	126.66616	-9.4438896	9.1584597	-6.23629	0.48995805	8264.4268	4.5937901	5.2683702	-175.77573	-1187.5502	136.73077	-8.9341602	9.20331	-6.2963901	594.47723	206.09644	388.38083	539.60004	54.877239	348.30298	656.36359	182.28439	308.06064	0.34668514	0.65331483	0.90768826	0.092311755	0.58589786	1.1041021	347.15582	1.2664342	0.041543879	4.169589	1.7085229	0.84985882	309.23438
0	O(C)c1ccc2cc(OC)ccc2c1	150	9	0.44444445	0.80000001	5	2.7685926	7.2902479	303	20	10	26	34.172333	1.3143204	12	4	0.14814815	11	27	0	4	0.14814815	16	0	8.2805986	7.4641018	4.4508128	3.2260678	0	188.226	14	0	12	0	0	0	0	2	0	0	15	9.9662552	8.552042	6.83003	4.5993195	0	0.61744827	4.9068904	70	1.8980808	0.93952996	-0.93952996	0.081324413	0.3702845	49.995316	68.101669	0	0	0	0	0	53.436695	24.509808	0	0	0	0	5.0075121	0.97509331	0.41260186	0.024906676	0.024906676	0.58739817	0	196.04349	82.954018	5.0075121	5.0075121	118.09698	0	0.93800002	-0.94	0.93800002	-0.94	0.081023455	0.37021276	0.97509331	0.41260186	0.024906676	0.024906676	0.58739817	0	196.04349	82.954018	5.0075121	5.0075121	118.09698	0	0.081023455	0.37021276	10.515555	4.6799998	2.3431952	7.7266798	3.3488326	1.6428299	1.8482398	30.725515	16.950483	5.6498122	0	0	0	0	10	0	0	0	0	170.5849	21.924551	0	2.8570001	21.999775	0	0	0	0	70.767738	0	111.00504	0	10.486856	5.7052002	0	21.999775	0	10.486856	5.1459289	105.85911	0	70.767738	18.459999	0.69438583	201.05099	271.0683	3.1140001	0.06379655	-101.53295	-548.57898	-33.757332	-8.2206402	8.2206402	-0.32991001	52.567303	12.428079	-0.68338144	36.363743	0.0000577	-3.7766113	0.45077857	3.3025575	0.024158519	0.022089452	37.047123	0.085217372	-101.7961	-545.68793	-38.238651	-8.1561403	8.1561403	-0.41374001	0.013713448	1767.4315	3.0643015	0.07641989	-95.097786	-538.39575	-34.300999	-8.3641005	8.3641005	-0.43573999	404.03577	283.63919	120.39659	384.41168	19.624094	266.05356	113.17279	163.2426	152.88077	0.70201504	0.29798496	0.95142978	0.04857019	0.65849012	0.28010586	219.83344	0.97843271	0.011090575	3.3705862	1.3232217	0.3549625	192.375
0	O=C1C(OC(=O)C)=C(Oc2cc(OC(=O)C)cc(OC(=O)C)c21)c1ccc(OCc2ccccc2)cc1	150	17	0.47058824	0.8888889	9	3.8752115	10.132076	4552	59	18	59	85.833183	1.4547997	22	13	0.20967741	18	62	5	13	0.20967741	39	0	20.232195	16.557961	11.182593	8.2403049	1	502.47498	37	0	28	0	0	0	0	9	0	0	40	26.526369	18.990835	17.706417	11.222782	0	0.32120815	6.321928	192	1.418125	3.0302901	-3.0302901	0.087180831	0.11223628	121.34985	97.985413	16.917038	8.458519	8.458519	44.125496	0	51.228157	61.274521	0	0	0	61.778954	5.0075121	0.74952894	0.37619632	0.14013578	0.25047103	0.62380368	0.11033526	357.2135	179.28914	66.786461	119.37048	297.29483	52.584019	3.03	-3.029	3.03	-3.029	0.087128714	0.11224826	0.74952894	0.37619632	0.14013578	0.25047103	0.62380368	0.11033526	357.2135	179.28914	66.786461	119.37048	297.29483	52.584019	0.087128714	0.11224826	29.969999	14.0625	8.2555046	21.178854	9.834322	5.7299509	5.6291804	71.167442	37.462555	13.259928	4	0	0	0	18	54.267685	0	0	0	290.80289	115.85391	0	4.8895998	43.99955	28.924004	82.58654	0	33.418941	5.2434282	0	199.31845	0	141.87802	13.01255	106.44875	43.99955	0	35.773865	5.2434282	215.00128	28.924004	99.978043	114.43	0.78348416	476.58398	641.33392	5.0799999	4.7926807	-293.50107	-2380.3203	-217.06557	-9.2990503	9.2990503	-1.03974	120.95391	28.795055	-6.6592283	65.902626	0.1137569	-0.67922854	1.0820976	6.2382741	0.52764994	18.822102	72.561852	4.6370912	-294.36087	-2350.282	-252.01901	-9.1939201	9.1939201	-1.1128	0.57685316	15512.773	5.5563231	4.2628403	-273.07074	-2344.7363	-244.57518	-9.3599501	9.3599501	-1.0398999	813.14746	523.59393	273.24734	654.33057	158.81689	1586.4896	827.66614	250.34662	758.82349	0.64391023	0.33603662	0.80468869	0.19531132	1.951048	1.0178549	505.06229	1.0997708	0.055899255	5.3685751	2.4306803	1.2692934	456.89062
0	O=C1NC(c2ccc3ccccc3c2)C(=C(N1C)C)C(=O)OCc1ccccc1	150	14	0.5	1	7	3.5118473	9.4402599	2238	49	16	51	74.392212	1.4586707	22	7	0.12962963	17	54	3	7	0.12962963	34	0	16.384619	14.21266	9.4911213	7.1569715	0	386.45099	29	0	24	0	0	0	2	3	0	0	32	20.380104	16.38854	14.041714	9.918252	0	0.38828552	6	154	1.426128	2.2268248	-2.2268248	0.14520623	0.14677332	55.530556	84.286583	0	8.6190128	0	14.708499	17.440542	39.836739	134.80394	0	0	13.566921	13.566921	2.6406472	0.83915979	0.53094798	0.077336259	0.16084018	0.46905202	0.083503924	323.07684	204.41518	29.774488	61.923531	180.58519	32.14904	2.227	-2.227	2.227	-2.227	0.14503817	0.1468343	0.83915979	0.53094798	0.077336259	0.16084018	0.46905202	0.083503924	323.07684	204.41518	29.774488	61.923531	180.58519	32.14904	0.14503817	0.1468343	22.203125	10.08	5.0868044	15.982201	7.1638632	3.5812943	3.9480793	61.515446	30.522554	11.313541	2	0	0	1	21	27.133842	0	0	5.6825762	292.81058	41.352348	0	4.9152002	18.01075	15.699734	34.862103	0	6.37115	38.839512	0	216.86414	3.9819686	78.114487	11.22377	58.724319	3.1243138	18.01075	16.295441	5.1459289	232.64447	12.57542	66.223206	58.639999	0.71736938	385.00037	538.70575	4.6269999	1.9350607	-205.94977	-1698.4998	-18.550039	-8.7811499	8.7811499	-0.41690999	79.411514	7.9238453	-4.6773324	61.146656	0.020311816	-2.2003353	0.47119999	7.0177574	1.6750294	2.8317404	65.82399	2.1939018	-206.35635	-1682.8477	-20.958521	-8.7050505	8.7050505	-0.51804	0.46846816	5816.6768	3.8796294	2.1650317	-190.24095	-1668.8744	-36.131969	-8.9595699	8.9595699	-0.60687	614.74548	384.6488	230.09666	547.01404	67.731415	856.61292	512.42529	154.55215	344.18765	0.62570417	0.37429583	0.88982201	0.11017799	1.3934432	0.83355677	413.75632	1.01219	0.13616601	3.3749523	2.3551395	1.2453803	381.79688
0	O=C(OC)C(C)(C)C1=CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1	150	13	0.46153846	0.85714287	7	3.3802176	9.2114811	1726	58	0	65	77.238678	1.1882873	38	9	0.13235295	0	68	2	9	0.13235295	66	0	17.884666	16.620956	11.103136	10.02844	1	374.565	27	0	24	0	0	0	0	3	0	0	30	19.61252	16.905413	12.641866	10.371811	0	0.41024774	5.9068904	158	1.5287819	1.7984154	-1.7984154	0.15104243	0.21754633	161.49001	26.231859	0	0	10.324173	14.708499	0	107.10586	51.958797	0	0	0	13.566921	10.271297	0.87648183	0.46227586	0.060249642	0.12351819	0.53772414	0.06326855	346.78653	182.90288	23.838217	48.870888	212.75455	25.032671	1.8	-1.7970001	1.8	-1.7970001	0.15111111	0.21758486	0.87648183	0.46227586	0.060249642	0.12351819	0.53772414	0.06326855	346.78653	182.90288	23.838217	48.870888	212.75455	25.032671	0.15111111	0.21758486	20.280001	6.7680135	2.8888888	19.013109	6.328887	2.6962945	4.4567342	69.984131	44.415867	10.74623	2	0	0	1	23	13.566921	0	0	0	315.06989	17.212255	13.566921	5.1255002	25.385227	7.7454643	41.330753	0	17.643185	38.569443	0	17.643185	150.94725	133.30406	10.69968	34.862103	25.385227	17.643185	9.6542244	0	168.59042	7.7454643	168.68793	46.529999	0.6699754	395.65741	559.07275	5.4520001	2.8507411	-197.73219	-1811.2689	-171.36768	-9.48808	9.48808	0.98140001	107.88786	22.967249	0.40224913	60.24065	0.070775054	-3.9883876	0.51369774	12.55416	0.18152945	11.541325	59.838398	2.7245963	-198.34824	-1781.5477	-104.25065	-9.78825	9.78825	0.59123999	0.48825195	6943.8086	4.3056159	3.136761	-187.01927	-1789.0336	-161.32288	-9.5928698	9.5928698	0.83499002	626.23737	490.33112	135.90628	567.39148	58.845905	882.59601	244.22357	354.42484	638.37244	0.78297961	0.21702038	0.90603256	0.093967408	1.4093633	0.38998562	423.77582	0.94152468	0.10007536	4.0246148	1.6453688	1.2731744	397.82812
0	O=C1NC(c2ccccc2)C1(C)C	150	7	0.42857143	0.75	4	2.5501595	7.095953	238	17	6	26	36.051968	1.3866142	13	3	0.11111111	6	27	1	3	0.11111111	20	0	7.8723497	6.9641018	4.4808331	3.7380338	0	175.231	13	0	11	0	0	0	1	1	0	0	14	9.4746914	7.7675848	6.121027	4.72718	0	0.64772749	4.8073549	70	1.95717	1.0404255	-1.0404255	0.22047177	0.3342545	25.592316	28.738277	0	8.6190128	12.949531	0	0	39.703896	61.274521	0	0	0	13.566921	0.13689101	0.86014718	0.60174942	0.071905307	0.13985284	0.39825058	0.067947522	163.92802	114.68223	13.703812	26.653343	75.899139	12.949531	1.04	-1.041	1.04	-1.041	0.22019231	0.33429396	0.86014718	0.60174942	0.071905307	0.13985284	0.39825058	0.067947522	163.92802	114.68223	13.703812	26.653343	75.899139	12.949531	0.22019231	0.33429396	9.5510206	3.2925169	1.5306122	7.2521281	2.4367299	1.1082463	1.3593444	29.930309	15.829691	5.228045	1	0	0	1	10	13.566921	0	0	5.6825762	146.76746	12.949531	0	1.9792	18.01075	5.2587838	23.862217	0	3.185575	0	0	88.215919	3.9819686	66.652031	5.1217699	23.862217	0	18.01075	7.1675434	0	88.215919	5.2587838	66.652031	29.1	0.68829864	190.58136	254.58571	1.788	3.6706765	-91.652916	-516.03564	10.00741	-9.6459999	9.6459999	0.11119	29.609699	8.2221346	-0.60659564	17.04566	0.003972834	-2.0935628	-3.0505919	4.5889082	0.11224968	2.7996154	17.652256	3.4809649	-91.898079	-512.78735	-3.0903101	-9.5699997	9.5699997	-0.096579999	0.60878807	1229.8973	2.6492867	3.454793	-84.955299	-504.57748	-6.7382998	-9.5567303	9.5567303	-0.0469	381.797	233.11967	148.67731	333.89771	47.899288	242.44446	154.77307	84.442368	87.671387	0.61058545	0.38941458	0.87454253	0.12545748	0.63500887	0.40538058	216.44849	0.93339854	0.18217781	2.4006383	1.3509759	1.0246475	187.73438
0	Clc1ccc(cc1)C=C(C#N)c1sc2ccccc2[nH0]1	150	11	0.45454547	0.83333331	6	3.2230091	8.3340158	851	28	15	29	46.352123	1.5983491	9	3	0.096774191	16	31	1	4	0.12903225	13	1	11.949218	8.6961527	7.1885796	4.7260675	0	296.78101	20	0	16	1	0	0	2	0	0	1	22	13.949383	10.53517	9.7583513	6.8409014	0	0.49991596	5.4594316	104	1.5229416	1.0538344	-1.0538344	0.17694861	0.24513164	13.195359	47.296566	20.299505	19.760618	0	0	0	55.412758	90.856468	0	17.742489	0	5.6825762	0	0.97897261	0.6279245	0.021027394	0.021027394	0.37207553	0	264.56375	169.69429	5.6825762	5.6825762	100.55205	0	1.052	-1.0549999	1.052	-1.0549999	0.17680608	0.24454977	0.97897261	0.6279245	0.021027394	0.021027394	0.37207553	0	264.56375	169.69429	5.6825762	5.6825762	100.55205	0	0.17680608	0.24454977	14.917356	6.8400002	3.6213019	11.135771	5.0208797	2.6255953	2.795568	41.441135	14.518863	8.51017	2	0	0	0	16	23.425066	0	0	0	225.03995	15.375164	0	5.040184	0	16.78553	0	47.661102	4.115149	0	0	150.72159	17.643185	70.426331	8.4896002	0	47.844887	0	20.716896	9.5761089	141.14548	17.643185	70.426331	36.68	0.80091071	270.24634	370.55441	4.802	2.3378789	-136.67574	-807.66473	124.01956	-8.9687405	8.9687405	-1.44524	52.329971	9.7030439	-0.38127801	38.580921	0.000659267	-2.1192391	-0.63970768	4.5799198	4.1804214	0.10513414	38.9622	3.5100448	-137.36191	-805.94135	106.46163	-9.1901503	9.1901503	-1.3394901	0.54831624	5490.3398	4.3011203	3.3586893	-123.95221	-784.50134	130.02402	-9.0942097	9.0942097	-1.6155	516.81421	231.48997	285.32425	507.80215	9.012085	243.52745	301.01709	53.83429	57.489643	0.44791716	0.55208284	0.98256224	0.017437765	0.47120887	0.58244735	291.90207	1.0391151	0.000106807	4.1014442	1.577758	0.042387325	285.60938
0	s1c([nH0][nH0]c1C(F)(F)F)NC(=O)Nc1ccccc1	150	11	0.45454547	0.83333331	6	3.2944915	8.1619167	797	23	11	26	56.585781	2.1763761	7	5	0.18518518	11	27	1	5	0.18518518	15	0	10.048065	5.3867512	5.8037128	2.1606836	0	288.25299	19	0	10	0	3	0	4	1	0	1	20	13.880469	6.3449349	8.9485083	3.1051717	0	0.5023343	5.321928	96	1.701737	1.9076967	-1.9076967	0.22333828	0.16143848	6.6995511	21.326929	21.842237	17.238026	19.760618	0	26.486044	24.509808	36.764713	9.4210396	45.146946	13.566921	0.13689101	0.13689101	0.75276417	0.53359532	0.056949046	0.24723585	0.46640465	0.19028682	182.94925	129.68321	13.840703	60.087364	113.35341	46.246662	1.908	-1.908	1.908	-1.908	0.22327045	0.16142558	0.75276417	0.53359532	0.056949046	0.24723585	0.46640465	0.19028682	182.94925	129.68321	13.840703	60.087364	113.35341	46.246662	0.22327045	0.16142558	15.39	6.6352043	4.7950053	11.897197	5.0500798	3.6052759	3.1621997	32.04055	17.139448	6.476161	3	0	0	2	10	32.409	0	0	11.365152	143.57449	45.98233	0	3.5123999	0	74.177475	0	0	0.92957383	0	7.7595162	88.215919	0	103.27774	6.41114	23.862217	78.206352	7.7595162	0.92957383	39.278996	88.215919	4.8299561	31.277687	66.910004	0.97269386	243.03662	296.34503	2.54176	8.0233545	-180.95802	-916.88702	-75.98748	-9.1994896	9.1994896	-1.4575599	27.843246	7.1563349	-4.9288411	16.269293	0.000308272	-9.2306347	0.30756888	1.5963594	0.35593635	2.5133834	21.198133	8.1178589	-181.88342	-916.97192	-100.22084	-9.3802795	9.3802795	-1.64653	1.114316	5029.6318	4.1771607	7.3871441	-162.20724	-877.0827	-81.350243	-9.2354898	9.2354898	-1.77557	462.96417	208.8588	254.10539	381.15451	81.809662	398.50259	484.83307	45.24659	86.330498	0.45113382	0.54886621	0.8232916	0.1767084	0.86076331	1.0472367	256.69693	1.2843353	0.005349614	4.1418762	1.2304842	0.3029412	224.4375
0	c1ccc(cc1)C=Cc1cccc(c1)C=Cc1ccccc1	150	14	0.5	1	7	3.5700679	8.5812216	1267	27	18	40	39.710979	0.99277443	18	4	0.095238097	18	42	2	6	0.14285715	22	0	12.392304	12.392304	7.4641018	7.4641018	0	282.38599	22	0	22	0	0	0	0	0	0	0	24	15.037323	15.037323	10.898979	10.898979	0	0.46637034	5.5849624	108	1.321842	1.1188543	-1.1188543	0.056245361	0.055166285	0	76.776947	0	0	0	0	0	21.089062	208.33337	0	0	0	0	0	1	0.74925834	0	0	0.25074169	0	306.19937	229.42242	0	0	76.776947	0	1.117	-1.12	1.117	-1.12	0.056401074	0.055357143	1	0.74925834	0	0	0.25074169	0	306.19937	229.42242	0	0	76.776947	0	0.056401074	0.055357143	16.84375	9.333333	5.8641977	10.934377	5.9212909	3.6586442	2.9429829	50.722275	19.677727	9.4295578	0	0	0	0	22	0	0	0	0	293.38705	0	0	6.0274	0	0	0	0	12.7423	0	0	247.00458	70.572739	0	9.7181997	0	0	0	12.7423	0	247.00458	70.572739	0	0	0.6349591	306.19937	444.73099	7.8346	0.006480741	-132.79831	-886.02161	100.7659	-8.7086401	8.7086401	-0.31652999	70.430305	2.9486988	0.020995477	53.253067	0.048596628	-0.78482252	0.50201905	4.5916271	0.18945789	9.086298	53.232071	0.008062257	-132.89388	-880.49042	101.67907	-8.6300402	8.6300402	-0.35646001	0.002197228	7164.5464	5.0370097	0.019748418	-124.95979	-870.75964	102.05317	-8.8519497	8.8519497	-0.43312001	595.85114	307.20758	288.64352	595.85114	0	343.15088	323.28076	18.564053	19.870115	0.51557773	0.48442224	1	0	0.57590038	0.54255289	346.83829	0.87156171	0.004181939	5.0091782	1.8020535	0.32393309	324
0	O=C(C=Cc1ccccc1O)c1cccc(c1)C(=O)C=Cc1ccccc1O	150	16	0.5	1	8	3.7798226	9.2929163	2397	41	18	46	60.986099	1.3257848	18	8	0.16666667	18	48	4	10	0.20833333	26	0	14.948528	13.237604	8.6528969	7.7974348	1	370.40399	28	0	24	0	0	0	0	4	0	0	30	19.93251	15.93251	13.541714	11.232313	0	0.38983503	5.9068904	140	1.396908	2.0274837	-2.0274837	0.10719573	0.17718762	8.8341589	85.163216	0	16.917038	20.648346	0	0	85.784325	110.29414	0	0	0	27.133842	15.535081	0.82901555	0.64472276	0.11522483	0.17098443	0.35527721	0.055759601	306.99289	238.74739	42.668922	63.317268	131.56276	20.648346	2.027	-2.026	2.027	-2.026	0.10705476	0.17719644	0.82901555	0.64472276	0.11522483	0.17098443	0.35527721	0.055759601	306.99289	238.74739	42.668922	63.317268	131.56276	20.648346	0.10705476	0.17719644	22.68	11.4075	6.7600002	15.109322	7.474709	4.3773727	4.0334921	57.450275	21.593725	10.882311	4	0	0	2	20	27.133842	0	0	0	261.77008	33.834076	27.133842	4.8899999	50.770454	11.375222	0	0	60.466732	0	0	247.00458	35.286369	10.486856	10.93846	47.724434	50.770454	0	23.229156	0	247.00458	46.661591	0	74.599998	0.72204715	370.31015	512.99146	5.6409998	4.4118662	-199.46088	-1394.1553	-39.84713	-9.03864	9.03864	-0.62305999	91.700432	8.7908783	-0.81411624	64.698372	0.085258394	-4.2300663	1.9650811	4.915554	0.47034842	11.245288	65.512489	4.7254968	-199.85582	-1379.4247	-49.51173	-8.9303598	8.9303598	-0.50393999	0.81192023	10131.621	5.2299995	4.2729664	-186.16176	-1371.074	-30.4076	-9.0996704	9.0996704	-0.67470998	670.11182	360.55685	309.55496	551.30884	118.80298	730.84875	627.15833	51.0019	103.69041	0.53805476	0.46194524	0.82271171	0.17728829	1.090637	0.93590105	401.05771	1.017375	0.013134469	5.1489425	2.2110071	0.5900982	364.07812
0	Oc1ccc(NC=C(C#N)c2ccccc2)cc1	150	11	0.45454547	0.83333331	6	3.2109809	8.0163689	679	23	12	30	43.583809	1.4527936	12	5	0.16129032	12	31	1	6	0.19354838	17	1	9.6679296	8.2735023	5.5066147	4.5207257	0	236.274	18	0	15	0	0	0	2	1	0	0	19	12.794683	10.087576	8.7920246	6.5993195	0	0.52150291	5.2479277	86	1.7034053	1.2549665	-1.2549665	0.17316261	0.28672582	23.445467	53.320919	28.91852	0	10.324173	0	0	51.228157	61.274521	0	17.742489	0	0.13689101	7.7675405	0.92827863	0.54355651	0.031100379	0.071721353	0.45644352	0.040620971	235.93007	138.1496	7.9044313	18.228603	116.00908	10.324173	1.2539999	-1.2539999	1.2539999	-1.2539999	0.17304625	0.28708133	0.92827863	0.54355651	0.031100379	0.071721353	0.45644352	0.040620971	235.93007	138.1496	7.9044313	18.228603	116.00908	10.324173	0.17304625	0.28708133	14.409972	7.5555553	4.5659928	9.3978195	4.7900052	2.8343198	2.5008671	37.403515	14.438484	7.2028217	2	0	0	2	13	17.742489	0	0	5.6825762	187.29254	15.158071	13.566921	3.368784	25.385227	18.01075	0	47.661102	3.185575	0	0	179.18858	0	8.0001755	7.1761498	0	56.444584	0	25.03075	23.953074	176.00302	0	0	56.049999	0.70102674	254.15868	337.03992	2.6630001	4.3121929	-122.2096	-712.0733	53.779961	-8.2938204	8.2938204	-0.39861	54.533813	5.7246895	0.21877921	36.468525	0.003906744	-2.3503973	0.26190186	3.304981	0.11292748	8.7698097	36.249744	4.3089848	-122.35999	-708.71863	53.969231	-8.3251104	8.3251104	-0.43331999	0.62637192	3552.5798	3.8776085	4.6190639	-111.79974	-695.37964	54.86142	-8.3591995	8.3591995	-0.53662997	489.86267	245.51485	232.07083	439.92221	49.940483	307.87561	291.01682	13.44402	16.858801	0.50119114	0.47374672	0.8980521	0.10194793	0.62849373	0.59407836	272.94159	0.96895653	0.034798723	3.7387989	1.5625236	0.69745106	243.84375
0	SC(=NN)C(N)=NN	150	5	0.40000001	0.66666669	3	2.1055162	5.6514521	68	8	0	15	25.342234	1.6894822	7	5	0.35714287	0	14	2	7	0.5	12	0	4.9681187	1	2.1731069	0.25	1	133.179	8	0	2	0	0	0	5	0	0	1	7	6.5689139	1.1547005	3.718744	0.33333334	0	0.75787848	3.8073549	30	3.3885136	1.3254639	-1.3254639	0.12932082	0.28707582	0	0	42.257149	37.104202	0	0	0	0	0	26.362989	18.842079	20.779165	0	6.6511192	0.81953371	0.47787452	0.18046631	0.18046631	0.52212548	0	124.56642	72.635353	27.430285	27.430285	79.361351	0	1.325	-1.326	1.325	-1.326	0.1290566	0.28733033	0.81953371	0.47787452	0.18046631	0.18046631	0.52212548	0	124.56642	72.635353	27.430285	27.430285	79.361351	0	0.1290566	0.28733033	8	3.9375	2.8125	7.6758976	3.7529531	2.6651406	3.6009104	16.587551	7.9524488	3.111918	2	0	0	3	1	18.842079	0	0	60.704395	31.384512	19.866175	0	-1.8087	98.446518	3.4498267	0	0	0	79.433128	0	0	0	0	3.6419201	0	33.326015	0	0	98.446518	0	3.4498267	46.107109	141.58	0.91614252	151.9967	145.36931	-0.713	4.0062933	-68.518471	-281.48923	71.861862	-8.3922796	8.3922796	0.34463999	48.660206	10.917131	2.9151077	12.189458	0.043164756	-3.9525499	-0.096919149	15.799349	16.918217	9.8080215	9.2743502	1.97632	-70.186943	-282.45242	61.13393	-9.7918797	9.7918797	0.071570002	0.40630218	546.14575	2.025053	3.7210464	-58.108749	-263.96426	80.44886	-8.8770704	8.8770704	-0.24981999	293.10596	161.54468	131.56128	255.2722	37.833748	214.04669	174.45026	29.983395	39.596436	0.5511477	0.4488523	0.87092125	0.12907875	0.73027068	0.59517813	146.63055	1.1779237	0.25641629	1.8131872	1.1432427	0.91815388	113.0625
0	O=C(C=CO)CCc1ccccc1	150	9	0.44444445	0.80000001	5	2.9414527	7.0460582	290	13	6	25	33.023106	1.3209243	12	5	0.2	6	25	2	6	0.23999999	17	0	7.3111272	6.4556656	4.2021217	3.7397988	0	176.215	13	0	11	0	0	0	0	2	0	0	13	9.5186615	7.5186615	6.3256984	5.0412416	0	0.6193822	4.7004399	56	2.0462742	1.0294182	-1.0294182	0.2103257	0.35681221	56.522644	29.857702	0	8.458519	10.324173	0	0	10.909853	61.274521	0	0	0	13.566921	7.7675405	0.84065664	0.47069636	0.10738001	0.15934335	0.52930367	0.051963333	167.02324	93.518837	21.334461	31.658634	105.16304	10.324173	1.031	-1.0319999	1.031	-1.0319999	0.21047527	0.35562015	0.84065664	0.47069636	0.10738001	0.15934335	0.52930367	0.051963333	167.02324	93.518837	21.334461	31.658634	105.16304	10.324173	0.21047527	0.35562015	11.076923	6.4533334	4.6875	7.8401842	4.4210858	3.1228638	2.6663175	28.965515	14.076484	5.2954426	2	0	0	2	10	0	0	0	0	150.73497	8.458519	27.133842	2.2599699	0	5.6876111	23.862217	25.385227	3.185575	18.868406	0	125.56014	18.868406	0	5.1538801	23.862217	0	25.385227	3.185575	0	163.29695	5.6876111	0	37.299999	0.69154042	198.68187	254.81517	1.687	2.5670891	-96.008629	-488.73145	-52.942101	-9.50002	9.50002	-0.11713	27.957026	5.8024049	-0.017937364	22.237034	0.021684481	-3.5742414	0.18349068	1.9242541	1.5630971	-2.2118409	22.254971	2.5308363	-96.267372	-483.85355	-47.817551	-9.4171696	9.4171696	-0.10403	0.24281277	1754.3459	3.1552675	2.5294967	-89.983208	-478.05386	-50.330952	-9.5855598	9.5855598	-0.15409	393.6825	243.1122	150.5703	306.95544	86.727051	250.64868	155.38855	92.541893	95.260124	0.61753368	0.38246635	0.77970308	0.22029695	0.63667721	0.39470527	214.90878	0.96021795	0.12098518	2.9209716	1.1248915	1.0159993	183.51562
0	N#CC(=Nc1ccc(N(C)C)cc1)c1cccc(c1)C(=Nc1ccc(N(C)C)cc1)C#N	150	18	0.5	1	9	3.9038291	9.6873732	3363	49	18	56	77.451569	1.3830637	24	12	0.20689656	18	58	2	14	0.24137931	36	2	18.611485	15.928204	10.04181	6.4641018	0	420.51999	32	0	26	0	0	0	6	0	0	0	34	23.087212	18.518297	15.405417	9.382143	0	0.35236704	6.0874629	160	1.4814546	1.9568676	-1.9568676	0.075530142	0.14320242	69.000816	64.583733	53.998116	0	0	0	0	203.24889	36.764713	0	35.484978	11.365152	0	0	0.97604543	0.60462832	0.023954555	0.023954555	0.39537168	0	463.08124	286.86374	11.365152	11.365152	187.58266	0	1.949	-1.956	1.949	-1.956	0.075936377	0.14314929	0.97604543	0.60462832	0.023954555	0.023954555	0.39537168	0	463.08124	286.86374	11.365152	11.365152	187.58266	0	0.075936377	0.14314929	26.602076	13.185255	7.7586207	17.852007	8.7243814	5.0827498	4.8671165	68.363029	34.156967	12.741281	4	0	0	0	20	46.850132	0	0	0	370.31586	40.197308	0	5.107368	6.2486277	5.513495	0	95.322205	6.37115	165.15981	0	211.71822	0	11.02699	13.16	0	95.689774	6.2486277	39.574642	11.02699	211.71822	5.513495	131.58875	78.779999	0.68829095	474.44641	610.96252	3.6129999	3.1194451	-212.30196	-1686.8037	222.62679	-8.0679502	8.0679502	-0.80817997	130.50296	28.490582	0.51491356	81.986282	0.020872906	-0.76190728	2.7935615	5.3645391	0.43733591	11.847124	81.471375	0							0.20680943	12845.269	5.5268574	3.4958274	-191.63051	-1652.027	198.29138	-8.0277996	8.0277996	-0.97548002	783.25287	444.42285	338.83002	776.30084	6.952004	866.18011	662.75153	105.59283	203.42862	0.56740659	0.43259341	0.99112421	0.008875811	1.1058755	0.84615266	472.35037	0.94036615	0.050095495	5.555407	2.5555193	1.2434125	447.1875
0	O=C(O)Cc1ccccc1	150	6	0.5	1	3	2.4245358	6.2958374	126	9	6	18	25.058651	1.3921472	8	3	0.16666667	6	18	1	3	0.16666667	11	0	5.4493198	4.5938582	3.0455213	2.6177905	0	136.14999	10	0	8	0	0	0	0	2	0	0	10	7.3973413	5.3973413	4.7876935	3.6329932	0	0.72192812	4.321928	44	2.1712205	0.93460506	-0.93460506	0.28241095	0.35418376	8.5307722	30.028244	0	0	10.324173	14.708499	0	2.2085397	61.274521	0	0	0	13.566921	7.7675405	0.68757242	0.57151115	0.14375429	0.31242761	0.42848882	0.16867331	102.04208	84.81752	21.334461	46.367134	63.591686	25.032671	0.93400002	-0.93400002	0.93400002	-0.93400002	0.28265524	0.35438973	0.68757242	0.57151115	0.14375429	0.31242761	0.42848882	0.16867331	102.04208	84.81752	21.334461	46.367134	63.591686	25.032671	0.28265524	0.35438973	8.1000004	4	3.1111112	5.5951948	2.6337521	1.9686631	1.4736356	21.018345	9.7036562	3.9250708	2	0	0	2	7	0	0	0	0	97.059509	14.708499	27.133842	1.31367	0	7.7454643	23.862217	25.385227	3.185575	18.868406	0	88.215919	0	0	3.7781799	23.862217	0	25.385227	3.185575	0	107.08433	7.7454643	0	37.299999	0.72640705	148.40921	187.42935	1.671	4.1595578	-76.987015	-339.12878	-67.968079	-9.7014198	9.7014198	0.19485	16.164282	0.93523037	-0.37771374	16.255575	0.00635583	-4.7072082	0.15646915	1.6001101	0.1052559	-2.7894595	16.633289	3.9765086	-77.206558	-337.34631	-67.218857	-9.5380497	9.5380497	-0.01434	0.66957998	766.32251	2.3724494	4.0300603	-71.924332	-331.15173	-68.843689	-9.75	9.75	0.097329997	318.51837	177.56049	140.95789	219.2477	99.270676	165.84149	131.65468	36.602589	34.186817	0.55745757	0.44254243	0.68833613	0.3116639	0.52066535	0.41333464	162.84508	0.99606764	0.084996037	2.2517118	1.2008674	0.65646583	136.6875
0	O=[N+]([O-])c1ccccc1C=CNC(=O)C	150	8	0.5	1	4	2.9175735	7.4946718	402	18	6	25	42.902954	1.7161182	10	5	0.2	6	25	3	6	0.23999999	16	0	8.1360598	5.9641018	4.2809134	2.9493587	0	206.20099	15	0	10	0	0	0	2	3	0	0	15	11.259149	6.9746914	7.1090608	4.1354284	0	0.56650949	4.9068904	68	2.3155742	1.3188779	-1.3188779	0.21095043	0.25233346	60.544655	31.82889	0	8.6190128	12.949531	6.6995511	0	24.509808	24.509808	0	0	0	47.497971	0.13689101	0.69035828	0.44480535	0.21921635	0.30964172	0.55519462	0.090425372	150.01218	96.654472	47.634861	67.283943	120.64164	19.649082	1.319	-1.318	1.319	-1.318	0.21076573	0.25265554	0.69035828	0.44480535	0.21921635	0.30964172	0.55519462	0.090425372	150.01218	96.654472	47.634861	67.283943	120.64164	19.649082	0.21076573	0.25265554	13.066667	6.5540166	4.5714288	8.9855185	4.3731699	2.9753051	2.6196799	28.87393	13.80607	5.5153875	1	0	0	1	9	13.566921	0	0	5.6825762	134.987	53.580132	0	1.7016	18.01075	12.344399	23.862217	50.935009	3.185575	0	0	87.787094	17.643185	36.082764	5.5947099	30.947832	0	68.945755	3.185575	2.7567475	87.787094	22.901968	33.326015	74.919998	0.78686774	217.29611	262.05295	1.488	6.5846071	-120.95778	-627.09985	2.8152001	-9.2441998	9.2441998	-0.84413999	43.027309	7.1186242	-2.5399623	22.338465	0.024476802	-7.2081032	0.76489109	1.8824087	0.34368101	10.898445	24.878428	6.5454845	-121.26547	-623.77289	13.76763	-9.3292398	9.3292398	-0.92593998	1.5198288	2099.6045	3.1909747	6.5381041	-110.19405	-610.45831	-14.05058	-9.1852398	9.1852398	-0.95090997	413.12762	241.67297	171.45467	279.00488	134.12274	318.76663	225.97725	70.218307	92.789398	0.58498377	0.4150162	0.67534792	0.32465208	0.77159363	0.54699135	225.89746	1.0837532	0.063917071	2.9551668	1.4890749	0.74712008	190.26562
0	O=C(OCc1ccccc1)NC1C(OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C)OC(=O)C	150	15	0.46666667	0.875	8	3.6224272	9.9285393	3447	48	6	61	97.231773	1.5939635	27	18	0.29032257	6	62	5	18	0.29032257	51	0	19.178448	14.187716	10.341597	6.0058188	1	481.45398	34	0	22	0	0	0	1	11	0	0	35	25.250347	15.3006	16.061459	7.2757277	0	0.32963872	6.129283	164	2.2096786	3.7833087	-3.7833087	0.095531873	0.089994475	126.17534	89.617989	17.860746	19.773922	0	58.833996	19.199511	2.2085397	61.274521	0	0	13.566921	59.275196	10.151916	0.66307902	0.3064768	0.17364998	0.33692098	0.69352323	0.163271	316.91107	146.4771	82.994034	161.02754	331.46152	78.033508	3.7820001	-3.7809999	3.7820001	-3.7809999	0.095452145	0.0899233	0.66307902	0.3064768	0.17364998	0.33692098	0.69352323	0.163271	316.91107	146.4771	82.994034	161.02754	331.46152	78.033508	0.095452145	0.0899233	30.225306	15.29742	10.886146	24.436529	12.283527	8.6995049	8.8284349	66.645409	46.462589	11.715982	6	0	0	1	17	70.338364	0	0	5.6825762	289.78537	90.552292	0	1.2623	18.01075	38.298492	193.36261	20.926258	3.185575	0	0	88.215919	0	178.09253	11.19237	185.31041	0	18.01075	35.099995	0	109.14218	59.224751	133.30406	152.75999	0.81328022	477.9386	591.9903	1.19674	6.6687865	-300.12195	-2596.1689	-426.20044	-9.8636198	9.8636198	0.00871	65.577316	19.370249	-9.6944609	34.794609	0.014408383	-5.4108019	0.47625098	5.3827929	1.0595493	5.5390043	44.489071	5.9734011	-301.21121	-2549.199	-395.9071	-9.7099895	9.7099895	-0.14688	1.1060386	8516.3955	4.2058182	6.057847	-278.22961	-2555.1895	-423.79816	-9.8905497	9.8905497	-0.1044	711.01239	481.64426	229.36815	490.67822	220.33418	1821.5786	867.24097	252.27611	954.33765	0.67740625	0.32259375	0.69011205	0.30988795	2.5619504	1.2197269	502.46393	1.1155663	0.25680187	3.4590807	2.2278705	1.7529107	431.57812
0	ON=C(Cc1ccccc1)c1cccc2ccccc21	150.2	10	0.5	1	5	3.0748725	8.3611078	802	30	16	35	45.862896	1.3103684	15	4	0.10810811	17	37	1	5	0.13513513	19	0	11.029737	10.13531	6.6127644	6.1891575	0	261.32401	20	0	18	0	0	0	1	1	0	0	22	13.786246	12.07914	9.881341	8.7659864	0	0.49991596	5.4594316	102	1.6168941	1.1705084	-1.1705084	0.21069701	0.22699106	19.440624	57.884182	0	0	10.324173	0	0	6.6256189	147.05885	10.885262	0	0	11.166143	0	0.91840714	0.66722089	0.042394783	0.081592835	0.33277914	0.039198048	241.89453	175.73587	11.166143	21.490316	87.648979	10.324173	1.171	-1.168	1.171	-1.168	0.21093082	0.22773972	0.91840714	0.66722089	0.042394783	0.081592835	0.33277914	0.039198048	241.89453	175.73587	11.166143	21.490316	87.648979	10.324173	0.21093082	0.22773972	14.917356	7.3198571	3.6213019	10.055938	4.8216658	2.3452017	2.4243186	43.583897	16.398106	8.2215195	2	0	0	1	17	10.885262	0	0	0	214.34459	6.6995511	16.965525	4.2607698	0	2.7567475	25.604103	0	6.37115	38.268269	0	216.86414	0	0	8.3259802	0	19.399862	25.604103	6.37115	5.1459289	230.58662	2.7567475	0	32.59	0.68487698	263.38486	381.56342	4.9749999	0.47273776	-131.65096	-904.88049	67.948853	-8.6630096	8.6630096	-0.38988999	67.419571	3.7332466	0.78788006	46.377991	0.008305823	-1.8061957	0.64310265	5.2395535	0.11518253	11.41737	45.590111	0.57904577	-131.83875	-895.55316	58.064468	-8.5883198	8.5883198	-0.45396999	0.12096474	2522.002	3.1065838	0.66183531	-122.14911	-885.98773	71.977402	-8.7992401	8.7992401	-0.50501001	482.94812	281.62997	201.31812	439.15005	43.798046	329.7887	235.13957	80.311859	94.649147	0.58314753	0.4168525	0.90931106	0.090688929	0.68286574	0.4868837	295.76233	0.96185505	0.24296932	2.6270895	1.9047335	1.2949429	271.6875
0	OC1CCC2(C)C(CCC3C4CCC5(OCCO5)C4(C)CCC32)C1	150.5	11	0.45454547	0.83333331	6	3.1136861	8.8888092	1160	52	0	58	69.795609	1.2033726	34	3	0.048387095	0	62	0	3	0.048387095	62	0	15.428637	14.164926	10.444888	9.2010899	0	334.5	24	0	21	0	0	0	0	3	0	0	28	16.57914	14.164926	11.485547	9.2010899	0	0.46012789	5.8073549	148	1.4492965	1.6784564	-1.6784564	0.12498165	0.23341484	128.13213	56.134445	0	1.1085443	10.324173	0	0	69.610504	37.495354	0	0	0	0	12.775052	0.92680395	0.37987465	0.040481161	0.073196054	0.62012535	0.032714892	292.48096	119.88091	12.775052	23.099226	195.69928	10.324173	1.6799999	-1.677	1.6799999	-1.677	0.125	0.23375075	0.92680395	0.37987465	0.040481161	0.073196054	0.62012535	0.032714892	292.48096	119.88091	12.775052	23.099226	195.69928	10.324173	0.125	0.23375075	16.193878	5.2608695	2.0162666	16.193878	5.2608695	2.0162666	3.5497448	62.036961	41.001038	9.3147354	3	0	0	1	21	5.0075121	0	0	0	263.61151	0	13.566921	4.1331	25.385227	0	28.468426	41.852516	17.643185	0	0	0	169.81564	66.652031	9.2368803	21.999775	25.385227	17.643185	6.4686494	0	169.81564	41.852516	66.652031	38.689999	0.68647289	315.5802	487.27341	5.092	1.6337913	-178.70433	-1597.7365	-183.06618	-10.04309	10.04309	2.3736	92.782585	18.542522	-1.009221	41.848145	0	-4.3907976	0.48738146	10.483116	0.027871924	21.421417	42.857368	1.1703286	-179.29147	-1573.5662	-125.80434	-10.58094	10.58094	2.54757	0.36381742	4262.5806	3.5697536	1.3338939	-168.92859	-1577.8865	-162.26555	-10.30973	10.30973	2.48996	541.38928	455.98206	85.407242	488.79462	52.594681	766.04987	143.22794	370.57483	622.8219	0.84224433	0.15775569	0.90285236	0.097147621	1.4149704	0.26455629	358.49313	0.96458501	0.17268117	3.159086	1.6569664	1.3127557	346.78125
0	O=C1CCC2(C)C(CCC3C4=CCC(=O)C4(C)CCC32)C1	150.5	10	0.5	1	5	2.9431849	8.50912	802	44	0	47	56.14362	1.1945451	26	2	0.039999999	0	50	3	2	0.039999999	47	0	13.282752	12.466255	8.7052908	8.2970419	0	286.41498	21	0	19	0	0	0	0	2	0	0	24	14.828063	12.828063	9.9491606	8.7944603	0	0.49641782	5.5849624	126	1.6256084	1.152938	-1.152938	0.12736584	0.25795019	132.73859	4.2653861	16.917038	0	0	0	0	62.254242	33.211121	0	0	0	27.133842	0	0.90187395	0.44336435	0.098126069	0.098126069	0.55663568	0	249.38638	122.59921	27.133842	27.133842	153.92102	0	1.152	-1.153	1.152	-1.153	0.12760417	0.25758889	0.90187395	0.44336435	0.098126069	0.098126069	0.55663568	0	249.38638	122.59921	27.133842	27.133842	153.92102	0	0.12760417	0.25758889	14.583333	4.7468772	1.9262782	12.809166	4.1408291	1.6715046	2.5257411	52.380619	30.339382	8.2755766	2	0	0	0	17	27.133842	0	0	0	209.92751	16.917038	0	4.0874	0	11.375222	47.724434	0	13.232388	3.185575	0	17.643185	150.94725	66.652031	8.1716995	47.724434	0	13.232388	3.185575	0	168.59042	11.375222	66.652031	34.139999	0.68369514	276.52023	418.92206	3.184	1.0221648	-148.8506	-1183.5245	-89.332787	-9.7745304	9.7745304	0.68610001	363.30933	234.65137	-0.77150887	78.877502	0.79895836	-7.1604548	4.2423615	37.553493	0.046254776	7.6637349	79.553398	1.7221931	-149.24721	-1168.2864	-51.06559	-9.9940901	9.9940901	0.35905001	0.21834908	3517.5762	3.5044825	1.4295447	-140.53204	-1168.3185	-94.322304	-9.9328699	9.9328699	0.53337002	508.24075	370.9646	137.27615	438.52295	69.717812	427.35123	158.2794	233.68843	269.07181	0.72989935	0.27010065	0.86282521	0.13717479	0.84084404	0.31142604	315.84326	0.9602682	0.2076302	2.9624352	1.4377949	1.3498768	298.26562
0	s1c2ccccc2[nH0]c1C(Oc1ccccc1)=Cc1ccc(OC)cc1	150.5	12	0.5	1	6	3.3968322	9.1268072	1717	37	21	43	63.73502	1.4822098	17	6	0.13043478	22	46	1	7	0.15217391	23	0	15.071359	12.582904	9.0793304	6.3867512	0	359.44901	26	0	22	0	0	0	1	2	0	1	29	17.769375	14.940947	12.813994	9.2491493	0	0.42228913	5.8579812	136	1.3656968	1.6365733	-1.6365733	0.11463987	0.21258561	33.673271	104.58667	0	19.760618	0	0	0	79.922562	98.03923	0	0	0	5.6825762	5.0075121	0.96916372	0.54417908	0.030836279	0.030836279	0.45582095	0	335.98236	188.65189	10.690088	10.690088	158.02055	0	1.636	-1.636	1.636	-1.636	0.11491442	0.21271394	0.96916372	0.54417908	0.030836279	0.030836279	0.45582095	0	335.98236	188.65189	10.690088	10.690088	158.02055	0	0.11491442	0.21271394	19.322235	9.4674559	5.0934258	14.05334	6.7911248	3.6174917	3.6706917	55.659481	26.01652	10.786421	1	0	0	0	18	5.6825762	0	0	0	283.1311	45.758236	0	5.882	21.999775	16.78553	0	0	4.115149	35.383869	0	237.49475	17.643185	41.764545	10.7555	0	38.785305	0	14.602005	8.1333561	229.36139	17.643185	66.661552	31.35	0.73372781	346.67245	489.8942	6.4489999	1.012002	-177.34088	-1311.1967	65.015411	-8.6810303	8.6810303	-0.62884003	86.420502	14.03497	-0.49332765	51.043449	0.066210918	-2.860224	-0.069071718	4.780447	0.38287613	16.564499	51.536777	0.94613051	-179.11632	-1306.0272	36.58379	-8.6674299	8.6674299	-0.72674	0.30463684	5775.4814	4.0084405	0.85380328	-164.81781	-1285.8773	60.874939	-8.8413801	8.8413801	-0.84670001	628.70984	397.20111	231.50873	607.20953	21.500309	649.82104	378.74829	165.69238	271.07275	0.63177174	0.36822826	0.96580249	0.034197506	1.0335785	0.6024214	382.29395	1.0365295	0.11530161	3.5327489	2.6675379	1.1995834	346.78125
0	O=C(Oc1cc(cc(OC)c1OC)C(=O)O)C	150.5	7	0.42857143	0.75	4	2.7357783	7.9144793	500	25	6	29	44.298374	1.5275302	12	9	0.31034482	6	29	2	9	0.31034482	21	0	9.6431561	7.1547008	4.669549	2.4047005	1	240.211	17	0	11	0	0	0	0	6	0	0	17	12.999636	7.878315	7.9896011	3.2103434	0	0.52255934	5.0874629	80	2.7598939	1.8467922	-1.8467922	0.15778713	0.18693653	81.539154	36.331627	25.375559	0	10.324173	29.416998	0	24.509808	0	0	0	0	29.637598	12.775052	0.67126632	0.26778626	0.16971172	0.32873368	0.73221374	0.15902196	167.75615	66.922455	42.412651	82.153824	182.9875	39.741173	1.846	-1.845	1.846	-1.845	0.15763813	0.18699187	0.67126632	0.26778626	0.16971172	0.32873368	0.73221374	0.15902196	167.75615	66.922455	42.412651	82.153824	182.9875	39.741173	0.15763813	0.18699187	15.058824	6.8052931	4	11.552552	5.1267943	2.9699559	3.4839742	32.173515	20.782484	5.8622565	3	0	0	2	6	13.566921	0	0	0	134.55084	62.303825	27.133842	1.3273	32.999664	15.490929	23.862217	25.385227	27.047791	70.767738	0	35.286369	0	49.056297	5.7814298	47.724434	32.999664	25.385227	18.915859	0	35.286369	15.490929	104.09375	82.059998	0.81737816	249.90997	293.87988	1.00148	4.9403243	-151.57646	-856.24603	-207.42635	-10.01476	10.01476	-0.78978002	67.826309	12.60431	-1.0787952	28.88625	0.073642939	-5.2088919	0.67703015	2.2915115	0.21504842	23.293566	29.965046	4.2056441	-152.17638	-847.0564	-220.55684	-9.8544397	9.8544397	-0.91895998	0.42443487	2110.8147	2.9643443	4.6054926	-140.92792	-840.0733	-214.43124	-10.05776	10.05776	-0.79013002	440.07147	316.27444	123.79704	291.37506	148.69641	583.84259	228.40555	192.47739	355.43707	0.71868879	0.28131121	0.66210854	0.33789149	1.3266995	0.51901919	255.32872	1.1208445	0.13072984	2.4679821	2.0716441	0.89233792	214.3125
0	[S+2]([O-])([O-])(OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC21C)c1ccc(C)cc1	150.5	16	0.5	1	8	3.6225393	9.6029263	2624	62	6	67	90.099243	1.3447648	36	6	0.084507041	6	71	1	6	0.084507041	64	0	19.917852	17.060114	13.558637	11.006437	0	444.63599	31	0	26	0	0	0	0	4	0	1	35	22.018297	17.81119	14.632631	12.004804	0	0.37643659	6.129283	182	1.2998765	1.8299198	-1.8299198	0.16253857	0.16252109	183.30972	17.061544	19.971302	0	0	4.1846013	0	106.37522	37.495354	0	0	32.016521	18.512018	0	0.86939675	0.46404135	0.1206144	0.13060327	0.53595865	0.009988872	364.21313	194.39911	50.528542	54.713142	224.52716	4.1846013	1.834	-1.826	1.834	-1.826	0.16194111	0.1626506	0.86939675	0.46404135	0.1206144	0.13060327	0.53595865	0.009988872	364.21313	194.39911	50.528542	54.713142	224.52716	4.1846013	0.16194111	0.1626506	22.775511	8.0452805	3.7686269	21.493565	7.5773048	3.5442421	5.2536545	75.872551	48.705452	12.317411	4	0	0	0	25	50.528542	0	0	0	317.4216	19.971302	0	5.6807199	0	53.859299	47.459427	0	20.82876	1.5507339	0	70.572739	169.81564	99.978043	11.99718	80.579315	0	19.193918	9.6542244	0	240.38838	5.6876111	108.5612	60.439999	0.7263571	418.92627	612.1452	5.6020002	4.2892594	-229.92557	-2138.9641	-170.53349	-10.17193	10.17193	-0.91877002	105.21355	22.870798	-5.0748682	55.301998	0.11929664	-6.2513895	0.30537498	10.244528	0.85536849	16.371555	60.376865	4.2807398	-231.7809	-2107.075	30.80372	-10.34515	10.34515	-1.70166	1.4268043	9203.0488	4.549499	3.6637836	-216.71925	-2100.3428	-161.93051	-10.31296	10.31296	-0.74794	686.52496	482.79861	203.72635	595.59283	90.932129	885.45264	372.0043	279.07227	513.44836	0.70324993	0.2967501	0.86754721	0.13245277	1.2897604	0.54186571	462.57199	1.02925	0.11752255	3.8830595	2.2611413	1.3311735	432
0	O=C1c2ccc(OC)cc2CC1(CCC(=O)O)CCC(=O)O	150.5	10	0.5	1	5	3.1310525	8.6505527	1029	34	6	40	58.308701	1.4577174	18	10	0.24390244	6	41	3	10	0.24390244	32	0	12.295005	9.7675848	7.0313125	5.359354	0	306.314	22	0	16	0	0	0	0	6	0	0	23	16.328062	10.620955	10.375847	6.3737402	0	0.4530769	5.523562	112	2.1055574	2.0493426	-2.0493426	0.12668307	0.16976333	87.26268	34.050835	0	8.458519	20.648346	29.416998	0	65.077194	0	0	0	0	40.700764	18.038837	0.64168137	0.40775594	0.19344242	0.35831863	0.59224409	0.16487619	194.84923	123.81679	58.739597	108.80494	179.83739	50.065342	2.052	-2.049	2.052	-2.049	0.12670565	0.16983895	0.64168137	0.40775594	0.19344242	0.35831863	0.59224409	0.16487619	194.84923	123.81679	58.739597	108.80494	179.83739	50.065342	0.12670565	0.16983895	18.340265	7.7134986	4.3083901	14.337792	5.9542928	3.2953401	3.8805187	44.974274	24.467726	7.8790259	5	0	0	4	12	13.566921	0	0	0	166.54347	48.837795	54.267685	2.1499701	10.999887	21.178539	47.724434	50.770454	30.233366	54.252274	0	52.929554	75.473625	5.2434282	7.7201099	71.586647	10.999887	50.770454	11.614578	0	147.27158	21.178539	35.383869	100.9	0.78439891	303.65417	390.50793	1.39	6.7174573	-182.98918	-1213.8616	-238.12108	-9.7444496	9.7444496	-0.90878999	59.5508	19.765087	-8.2034397	32.606403	0.21485037	-7.0875216	0.40917224	4.8273959	8.5148811	1.7278922	40.809841	5.8969731	-183.59801	-1191.9811	-221.78677	-9.5377903	9.5377903	-0.91848999	0.76524311	4154.4199	3.6827459	6.6505933	-170.69586	-1198.9648	-243.71306	-9.8296499	9.8296499	-1.0441	522.60291	322.77032	199.83261	320.97568	201.62724	662.32471	409.45703	122.9377	252.86766	0.61762059	0.38237944	0.61418653	0.38581347	1.2673573	0.78349549	310.06784	1.0853179	0.15906179	3.1118436	1.8222803	1.2410827	282.23438
0	Clc1ccc(cc1)C(=O)c1[nH0]oc(c2cccc3ccccc32)c1[S+2]([O-])([O-])c1ccccc1	150.5	13	0.46153846	0.85714287	7	3.4144707	9.8479404	2878	59	27	49	80.909348	1.6512113	16	5	0.094339624	28	53	1	5	0.094339624	24	0	18.676449	14.237604	11.909539	8.3034182	0	473.936	33	0	26	1	0	0	1	4	0	1	37	23.001425	17.087212	15.964364	11.915816	0	0.35823497	6.2094536	182	1.4142305	2.5474324	-2.5474324	0.13239279	0.18301468	33.446632	68.246178	0	0	8.458519	19.342672	4.1846013	53.436695	169.52905	0	0	0	13.566921	37.918884	0.79547799	0.67246085	0.12615046	0.204522	0.32753915	0.078371547	324.65854	274.45154	51.485802	83.471596	133.6786	31.985792	2.5469999	-2.546	2.5469999	-2.546	0.13231252	0.18303221	0.79547799	0.67246085	0.12615046	0.204522	0.32753915	0.078371547	324.65854	274.45154	51.485802	83.471596	133.6786	31.985792	0.13231252	0.18303221	24.68371	10.545954	4.9861498	18.553999	7.8515139	3.6863852	4.414454	65.816689	27.261312	13.022991	4	0	0	0	24	56.468704	0	0	0	304.24097	36.03175	0	6.2382998	0	73.455894	6.8792672	0	29.804539	12.835588	0	299.57187	0	39.148643	12.65633	81.768028	19.596598	3.1014678	5.9423227	17.280931	282.29095	5.6876111	46.027912	77.239998	0.81158686	408.13016	583.9621	6.21	3.9211133	-242.83234	-1988.8328	60.32122	-9.0971203	9.0971203	-1.04407	81.903229	10.465455	-4.1184297	58.146992	0.042912226	-11.90758	-0.93776703	7.1997643	0.53195935	6.9858718	62.265419	4.6773868	-243.62943	-1964.7047	152.91759	-8.9528799	8.9528799	-1.53026	1.690173	9051.0664	4.3700862	4.0943913	-223.79404	-1942.3778	49.41254	-9.12537	9.12537	-1.10558	682.14026	312.96335	369.17691	602.81171	79.328568	797.11761	939.92444	56.213577	142.80681	0.45879617	0.54120386	0.88370639	0.11629363	1.1685538	1.3779049	448.73709	1.1475013	0.18846656	3.8053818	2.0512655	1.6520203	413.01562
0	[Cl-].O(Cc1ccccc1)CC([N+])COCc1ccccc1	150.5	14	1	0	0	3.605751	8.2825928	1065	22	12	43	63.73502	1.4822098	22	9	0.20930232	12	43	0	9	0.20930232	31	0	12.836777	10.17928	6.9079194	5.3449707	0	307.82098	21	0	17	1	0	0	1	2	0	0	21	14.045759	11.631546	9.8433371	7.2659864	0	0.45371634	5.3923173	92	0.000000103	2.7318802	-2.7318802	0.12638424	0.36604825	0	110.94492	33.048546	0	0	0	25.857038	4.4170794	122.54904	0	0	0	0	47.281631	0.78744829	0.5063895	0.13740735	0.2125517	0.49361047	0.075144351	270.95959	174.24774	47.281631	73.138672	169.85051	25.857038	2.7309999	-2.7290001	2.7309999	-2.7290001	0.12632735	0.3664346	0.78744829	0.5063895	0.13740735	0.2125517	0.49361047	0.075144351	270.95959	174.24774	47.281631	73.138672	169.85051	25.857038	0.12632735	0.3664346	19.047619	11.552	8.2653065	16.108643	9.6826315	6.8803868	7.4273357	49.473446	26.562553	9.051384	2	1	1	0	17	5.0075121	41.168686	17.742489	17.742489	257.43549	0	0	-0.43270001	85.398682	0	25.981745	41.852516	6.37115	0	0	176.43184	0	41.852516	7.9282098	74.501266	0	32.897186	10.353119	0	218.28436	41.852516	0	46.099998	0.7146883	344.09827	430.70663	3.836	40.066593	-160.36017	-1017.4012	9.1436501	-5.6894698	5.6894698	-1.76548	50.940937	2.859551	0.21344692	38.764603	0.007186499	-122.36211	0.23148999	3.6739383	0.64178884	5.4041681	38.551155	4.1912365	-160.05029	-1024.1125	-45.735279	-9.3146801	9.3146801	0.098109998	15.733743	14079.888	6.7631726	39.797695	-148.14934	-1000.796	13.96504	-6.09621	6.09621	-2.34095	711.77289	401.82516	309.94772	528.47906	183.29385	1097.3845	845.84735	91.877434	251.53717	0.56454128	0.43545875	0.74248266	0.25751734	1.5417621	1.1883669	377.45486	1.0176426	0.058272831	5.067338	1.5847175	1.2232436	302.48438
0	O(C)c1cc2CCNC(CC(C)C)c2cc1OCC	151	9	0.44444445	0.80000001	5	2.9863555	8.2187738	688	29	6	44	58.118587	1.320877	25	9	0.2	6	45	0	9	0.2	39	0	12.454325	11.137828	7.2226334	5.4752331	0	263.38098	19	0	16	0	0	0	1	2	0	0	20	13.828063	11.706742	9.1513968	6.2195454	0	0.5023343	5.321928	94	2.0341461	1.3671345	-1.3671345	0.089616299	0.25259581	109.58212	49.074383	25.536053	0	0	0	0	65.077194	37.495354	0	0	0	0	5.1444035	0.98237669	0.36900803	0.017623281	0.017623281	0.630992	0	286.76511	107.71695	5.1444035	5.1444035	184.19255	0	1.368	-1.368	1.368	-1.368	0.08991228	0.25219297	0.98237669	0.36900803	0.017623281	0.017623281	0.630992	0	286.76511	107.71695	5.1444035	5.1444035	184.19255	0	0.08991228	0.25219297	15.39	7.1358023	3.7616327	13.506868	6.2145162	3.2563148	4.4178238	47.533825	31.822174	7.8250675	1	0	0	1	14	0	0	0	0	242.8009	21.924551	5.6825762	3.4222701	40.010525	0	0	39.365837	10.781946	54.252274	0	35.286369	22.850374	110.4649	7.8176699	0	21.999775	22.421547	20.839975	0	73.023178	39.365837	135.36191	30.49	0.66363627	291.90952	396.87555	3.5457399	0.82766235	-140.545	-1020.9714	-77.670502	-8.4056501	8.4056501	0.44354001	56.221699	18.10718	3.6229231	45.149586	0.04255566	-0.72457504	1.1097201	5.1042495	0.092722088	-13.291593	41.526661	0.92218435	-141.01976	-1009.9847	-67.26487	-8.5118799	8.5118799	0.051569998	0.42223236	2859.5627	3.2950165	0.77012014	-131.44893	-1005.0845	-77.658546	-8.5781803	8.5781803	0.28371999	532.25153	417.21738	104.73905	514.12927	18.122295	570.75342	143.28302	312.47833	427.47037	0.78387254	0.19678488	0.96595162	0.034048364	1.0723376	0.26920173	322.36691	0.91945583	0.1709625	2.7502384	2.3559399	1.1371579	286.45312
0	Brc1cccc2cc(ccc12)C=NNc1ccccc1	151	12	0.5	1	6	3.390425	8.2963696	933	28	16	33	46.872421	1.4203764	13	3	0.085714288	17	35	1	4	0.11428571	17	0	12.339377	9.4282036	7.145196	5.4314094	0	325.20898	20	1	17	0	0	0	2	0	0	0	22	13.786246	11.372033	9.8264999	7.8409014	0	0.49991596	5.4594316	102	1.3704871	1.03826	-1.03826	0.14912978	0.19575378	25.697674	51.184631	0	8.6190128	0	0	0	99.270081	85.784325	0	3.8753545	9.4210396	0	0	0.96681005	0.69878215	0.033189956	0.033189956	0.30121782	0	274.43109	198.3508	9.4210396	9.4210396	85.50132	0	1.038	-1.036	1.038	-1.036	0.14932562	0.19594595	0.96681005	0.69878215	0.033189956	0.033189956	0.30121782	0	274.43109	198.3508	9.4210396	9.4210396	85.50132	0	0.14932562	0.19594595	14.917356	7.3198571	4.0233746	11.508739	5.5641022	3.0252218	3.2017899	43.83831	16.161692	8.6205225	1	0	0	1	17	9.4210396	0	0	9.4210396	246.69562	6.6995511	0	5.1216002	0	17.888229	17.214357	0	3.185575	16.663008	0	202.27606	0	48.710842	9.0030699	0	16.663008	0	3.185575	28.84601	194.07503	0	63.168449	24.389999	0.82497483	283.85211	394.20474	5.9860001	1.3895416	-135.31308	-841.62384	116.63526	-8.39221	8.39221	-0.8294	75.187973	10.549915	0.29067826	49.522488	0.039788485	-1.124017	0.1228268	5.0403552	0.16219102	9.9126005	49.231808	2.308177	-135.15292	-837.78461	108.4944	-8.5614996	8.5614996	-0.88642001	0.19062713	5718.4409	4.1933155	1.8718148	-125.31227	-825.00891	118.98535	-8.17097	8.17097	-0.94414997	540.26685	251.70552	288.56134	532.2597	8.0071259	261.27032	298.94955	36.855816	37.679214	0.46589109	0.53410888	0.98517931	0.014820687	0.48359495	0.5533368	305.69061	1.150546	0.039424624	4.0022349	1.5068978	0.79466921	282.65625
0	Nc1cc(N)c(cc1C)C=Cc1ccccc1N	151	10	0.5	1	5	3.0975258	8.025075	647	26	12	35	46.67979	1.3337083	17	6	0.16666667	12	36	1	7	0.19444445	23	0	10.350853	8.6188021	5.75876	4.8927345	0	239.32199	18	0	15	0	0	0	3	0	0	0	19	13.120955	10.120955	8.575387	6.8433366	0	0.52150291	5.2479277	90	1.7944648	1.3878406	-1.3878406	0.089302614	0.21760644	32.89481	34.123089	51.714077	0	0	0	0	62.138008	61.274521	0	0	0	0	19.953358	0.92387056	0.54699373	0.076129422	0.076129422	0.45300627	0	242.1445	143.36589	19.953358	19.953358	118.73198	0	1.388	-1.388	1.388	-1.388	0.089337178	0.21757925	0.92387056	0.54699373	0.076129422	0.076129422	0.45300627	0	242.1445	143.36589	19.953358	19.953358	118.73198	0	0.089337178	0.21757925	14.409972	6.43787	3.75	10.327968	4.5152059	2.5880218	2.5907166	41.03548	16.604519	7.3675961	0	0	0	3	12	0	0	0	53.22747	162.50203	20.098654	0	2.91202	98.691559	0	0	0	9.5567245	0	0	105.85911	35.286369	41.596256	7.9786201	0	0	0	9.5567245	8.2702427	204.55067	35.286369	33.326015	78.059998	0.673684	262.09787	355.24368	2.8599999	2.0605137	-120.34478	-775.52094	51.661221	-8.0288	8.0288	0.44993001	87.724442	13.192248	-1.2138536	37.718372	0.052619915	-0.23175895	-0.021516697	3.7988212	0.78446156	32.983894	38.932228	1.347514	-120.5208	-770.57129	59.869591	-8.4469604	8.4469604	0.094360001	0.10201736	3191.126	3.6515787	1.3570173	-109.51922	-757.18793	51.224201	-8.1669903	8.1669903	0.23774999	492.83432	329.90576	162.92856	465.37067	27.463675	457.90921	226.14484	166.97722	231.76437	0.66940504	0.33059499	0.94427401	0.055725977	0.92913419	0.45886582	288.06656	0.93456632	0.052339725	3.5950508	1.6703314	0.82247126	256.07812
0	FC(F)(F)C=1N=C2C=CC=CC2=NC(=O)C=1NNc1ccc2ccccc2c1	151	13	0.46153846	0.85714287	7	3.4787431	9.3287163	2032	49	10	41	72.360466	1.7648895	13	4	0.090909094	11	44	6	4	0.090909094	27	0	14.287422	10.850853	8.3082323	5.8927345	1	382.345	28	0	20	0	3	0	4	1	0	0	31	19.725405	12.896976	13.414835	8.3879948	0	0.39893496	5.9541965	152	1.4054315	2.2206423	-2.2206423	0.196317	0.11890887	6.6995511	60.318348	23.937576	6.6995511	0	12.949531	9.0455017	53.436695	85.784325	0	35.725906	19.115862	13.566921	0	0.83293247	0.63441044	0.099861905	0.1670675	0.36558953	0.0672056	272.60196	207.62971	32.682781	54.677814	119.65006	21.995033	2.22	-2.2190001	2.22	-2.2190001	0.1963964	0.11897251	0.83293247	0.63441044	0.099861905	0.1670675	0.36558953	0.0672056	272.60196	207.62971	32.682781	54.677814	119.65006	21.995033	0.1963964	0.11897251	21.240376	9.0133333	5.0237813	14.389109	6.0100245	3.3121645	3.088532	50.74131	21.418692	9.7765932	3	0	0	2	17	24.932074	0	0	18.842079	223.08192	46.447289	0	4.0784001	17.888229	36.420025	23.862217	0	0	39.084553	0	199.22096	0	47.637089	10.19444	23.862217	78.451401	25.647745	5.513495	25.790905	194.07503	10.772279	0	65.849998	0.82946593	327.27979	460.95325	4.1407599	3.6147511	-231.53122	-1580.2115	0.94366997	-8.6284399	8.6284399	-1.77212	97.854637	16.611448	4.3324871	57.815556	0.24021062	-4.986352	0.90363061	4.6885252	1.3161649	17.595272	53.483067	1.8556589	-230.95392	-1574.5187	-17.05077	-8.6426296	8.6426296	-1.8081501	0.44461176	7079.8833	4.3031387	2.9214218	-209.45992	-1535.0316	-26.58004	-8.7339401	8.7339401	-1.95946	606.73645	259.04727	347.68918	543.63855	63.097923	575.08496	771.52228	88.641891	196.4373	0.42695192	0.57304811	0.89600438	0.1039956	0.94783324	1.2715937	355.36023	1.1694183	0.088604942	4.2951946	1.6110643	1.2785326	326.95312
0	Clc1ccc(NNC=2C(=O)N=C3C=CC=CC3=NC=2C(F)(F)F)cc1	151	12	0.5	1	6	3.3275652	9.0086393	1467	42	6	35	69.550735	1.9871639	10	4	0.10810811	6	37	6	4	0.10810811	25	0	13.189264	8.6188021	7.3811622	4.3987174	1	366.72998	25	0	16	1	3	0	4	1	0	0	27	18.026733	10.198306	11.842355	6.2381649	0	0.42433795	5.7548876	132	1.674045	2.0764952	-2.0764952	0.20994504	0.12716334	11.219297	47.52219	23.937576	6.6995511	0	12.949531	9.0455017	73.529427	54.091755	0	35.725906	19.115862	13.566921	0	0.82213014	0.63769561	0.10631883	0.17786984	0.36230442	0.07155101	252.72571	196.02986	32.682781	54.677814	111.37365	21.995033	2.076	-2.075	2.076	-2.075	0.21001926	0.12722892	0.82213014	0.63769561	0.10631883	0.17786984	0.36230442	0.07155101	252.72571	196.02986	32.682781	54.677814	111.37365	21.995033	0.21001926	0.12722892	19.753086	8.3471403	5.0416665	14.562019	6.069211	3.6279619	3.5351987	43.880932	18.559071	8.6465034	3	0	0	2	14	24.932074	0	0	18.842079	205.34106	46.447289	0	3.6048999	17.888229	36.420025	23.862217	0	0	39.084553	0	144.64609	0	86.785728	8.9788399	23.862217	78.451401	25.647745	5.513495	24.145582	141.14548	10.772279	39.148643	65.849998	0.90574783	307.4035	404.89194	3.4737599	2.8790793	-223.72818	-1397.8572	-9.9680099	-8.6206799	8.6206799	-1.9141999	117.48946	24.80344	3.9937227	45.750668	2.1470153	-5.8538933	1.6986774	4.148797	0.79144907	38.940857	41.756947	7.755404	-222.26271	-1400.4985	-1.85613	-9.1112499	9.1112499	-2.19294	0.81033564	6243.9385	4.1262555	6.072896	-200.57568	-1360.2394	-8.8522797	-8.8177099	8.8177099	-2.3394301	555.82794	210.77266	345.0553	496.10522	59.722748	437.56403	715.98975	134.28265	278.42575	0.37920484	0.62079519	0.89255172	0.10744826	0.78722924	1.28815	326.61105	1.2436136	0.11967867	3.4895341	1.6982015	1.2071905	294.89062
0	FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1cccc([N+](=O)[O-])c1	151	13	0.46153846	0.85714287	7	3.4760568	9.2270746	1890	42	12	37	74.411079	2.0111103	10	5	0.12820514	12	39	4	6	0.15384616	23	0	13.343645	8.6961527	7.4099107	4.4820509	0	377.28198	27	0	16	0	3	0	5	3	0	0	29	19.604084	10.328063	12.769876	6.4048314	0	0.40063059	5.8579812	142	1.624403	2.3425055	-2.3425055	0.18705004	0.11244189	31.209358	49.116058	0	22.018116	0	6.6995511	21.995033	36.764713	49.019615	0	58.44334	0	47.497971	0	0.76393706	0.59401226	0.14716017	0.23606291	0.40598771	0.088902749	246.5712	191.72563	47.497971	76.192551	131.03812	28.694584	2.3440001	-2.3410001	2.3440001	-2.3410001	0.18686007	0.11234515	0.76393706	0.59401226	0.14716017	0.23606291	0.40598771	0.088902749	246.5712	191.72563	47.497971	76.192551	131.03812	28.694584	0.18686007	0.11234515	21.702734	9.212018	5.3314347	15.142048	6.3306332	3.6226919	3.550324	44.40493	19.395069	8.7276888	3	0	0	1	14	32.409	0	0	9.4210396	191.0759	80.378334	0	3.3278	3.0017917	43.505638	23.862217	50.935009	0	33.326015	0	158.78867	0	53.150581	9.1572104	30.947832	78.206352	61.696316	0	26.158472	158.78867	10.772279	0	102.88	0.91209841	322.76376	413.64175	3.8037601	2.0386324	-244.17014	-1530.9288	-14.28997	-9.2184896	9.2184896	-1.79106	88.097107	29.093863	0.035378765	47.476177	0.000329973	-8.5539055	0.84687281	4.6580019	0.9869296	6.0218592	47.4408	1.9769926	-243.73831	-1523.4503	-30.606569	-9.2374496	9.2374496	-1.89963	0.98361588	7483.0405	4.4535465	1.509288	-219.30635	-1480.9561	-55.641521	-9.1815901	9.1815901	-1.98434	576.87817	251.05794	325.82022	455.78625	121.09191	588.4798	762.74518	74.762306	174.26538	0.43520096	0.56479901	0.79009104	0.20990899	1.0201111	1.3221946	335.48172	1.2525183	0.003571926	4.241714	2.0769539	0.25350857	301.21875
0	Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc(OC)cc1	151	14	0.5	1	7	3.4758193	9.6509027	2548	53	23	47	81.414108	1.7322152	16	7	0.14	23	50	1	7	0.14	26	0	18.682714	13.005553	11.436945	6.8034182	0	498.353	31	1	23	0	0	0	1	5	0	1	34	22.009861	15.38854	14.913052	9.7491493	0	0.36875206	6.0874629	166	1.5343297	2.6117878	-2.6117878	0.12912293	0.17850512	56.176754	76.704697	0	0	8.458519	19.342672	4.1846013	98.03923	97.787621	0	0	0	13.566921	40.422638	0.79267246	0.60242647	0.13019457	0.20732756	0.39757353	0.077133	328.70831	249.81641	53.989559	85.975349	164.86723	31.985792	2.6110001	-2.6110001	2.6110001	-2.6110001	0.12906933	0.17847568	0.79267246	0.60242647	0.13019457	0.20732756	0.39757353	0.077133	328.70831	249.81641	53.989559	85.975349	164.86723	31.985792	0.12906933	0.17847568	24.134949	10.508121	5.2394743	19.479723	8.4171858	4.1736517	5.289176	62.208687	30.047312	12.302162	4	0	0	0	20	56.468704	0	0	0	299.83218	46.994022	0	5.2498002	10.999887	73.455894	6.8792672	0	29.804539	48.219456	0	241.0509	0	51.197521	11.86833	81.768028	30.596485	3.1014678	11.185751	11.689501	229.36139	5.6876111	88.217232	86.470001	0.88980949	414.68365	560.06708	5.152	3.0120351	-239.1983	-1840.4685	10.1659	-9.3577099	9.3577099	-1.05018	77.831871	15.965461	-5.4012723	48.589615	0.066530034	-14.193658	-0.57568121	4.719861	0.60464817	9.066081	53.990891	4.2962775	-240.69629	-1818.4808	102.74045	-9.1910105	9.1910105	-1.5607899	1.6876756	11652.075	4.8354077	3.1740429	-222.7218	-1799.1418	6.4567299	-9.3799496	9.3799496	-1.0406899	691.04736	336.79257	354.25482	596.08502	94.962334	879.36536	924.95935	17.462255	45.593952	0.48736537	0.51263463	0.86258203	0.13741797	1.272511	1.3384891	441.30151	1.2526841	0.038441483	4.3844604	2.2530925	0.85963923	397.82812
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1occc1)c1ccc(OC)cc1	151	12	0.5	1	6	3.34691	9.4646225	2085	48	22	44	73.86319	1.6787089	15	7	0.14893617	22	47	1	7	0.14893617	24	0	16.049652	11.928204	10.028766	5.9373927	0	409.418	29	0	21	0	0	0	1	6	0	1	32	20.43251	14.104083	14.019205	8.5244045	0	0.38828552	6	156	1.5528762	2.8596385	-2.8596385	0.11797065	0.16303372	51.716003	86.67881	4.2653861	8.458519	0	27.801191	4.1846013	73.529427	54.162773	0	0	0	13.566921	42.926395	0.75910288	0.50147158	0.15381119	0.24089712	0.49852842	0.087085925	278.81091	184.18552	56.493317	88.479111	183.10451	31.985792	2.8610001	-2.859	2.8610001	-2.859	0.11779098	0.16299406	0.75910288	0.50147158	0.15381119	0.24089712	0.49852842	0.087085925	278.81091	184.18552	56.493317	88.479111	183.10451	31.985792	0.11779098	0.16299406	22.203125	9.6465025	4.6210938	16.286318	6.9916182	3.319782	3.9264727	55.773895	29.580105	10.836123	4	0	0	0	16	56.468704	0	0	0	242.18808	57.956299	0	4.007	10.999887	73.455894	6.8792672	0	32.067783	57.726803	0	222.61586	0	5.2434282	10.25253	91.275368	30.596485	3.1014678	13.448997	8.6343956	213.98146	5.6876111	42.263134	99.610001	0.82083184	367.29001	498.78427	3.069	4.3749571	-226.01541	-1704.6073	-10.45787	-9.3896503	9.3896503	-0.90603	206.9348	121.62723	-3.2015507	56.443775	0.10336992	-15.204896	-0.67041439	22.469637	0.93629199	6.9612007	59.645325	5.8826857	-227.8663	-1682.8518	67.920662	-9.2569799	9.2569799	-1.41777	2.1517165	6878.2749	4.0987959	4.4707537	-209.1485	-1660.0669	-29.022699	-9.3751097	9.3751097	-1.0015399	624.25439	376.87247	247.38191	513.27478	110.97963	1078.2322	707.26489	129.49055	370.96722	0.60371619	0.39628384	0.8222205	0.1777795	1.727232	1.1329755	392.20441	1.1692437	0.073263988	4.2509985	1.87754	1.1506314	350.15625
0	N#CC(=Cc1ccc(N(C)C)cc1)c1[nH0]c2ccccc2[nH0]1C	151	12	0.5	1	6	3.3884213	8.7376261	1252	36	15	41	55.890358	1.3631794	18	7	0.1627907	16	43	1	8	0.18604651	25	1	13.485006	11.696153	7.4093494	4.7260675	0	302.38098	23	0	19	0	0	0	4	0	0	0	25	16.396976	13.53517	11.096556	6.8409014	0	0.45137304	5.643856	120	1.5451334	1.4797606	-1.4797606	0.10268064	0.22041024	68.326714	53.996117	20.299505	11.190562	0	0	0	109.96043	49.019615	0	17.742489	5.6825762	0	0	0.98309857	0.54252034	0.016901461	0.016901461	0.45747966	0	330.53543	182.40512	5.6825762	5.6825762	153.8129	0	1.479	-1.48	1.479	-1.48	0.10277215	0.22027028	0.98309857	0.54252034	0.016901461	0.016901461	0.45747966	0	330.53543	182.40512	5.6825762	5.6825762	153.8129	0	0.10277215	0.22027028	17.811199	7.9200001	3.9837031	11.969457	5.2169485	2.5843666	2.7149582	49.842274	25.617725	9.2428703	2	0	0	0	15	23.425066	0	0	0	268.69141	31.289217	0	4.0626841	3.1243138	18.684622	0	47.661102	5.513495	65.794373	0	148.61932	17.643185	35.653934	9.5248003	0	49.743977	3.1243138	22.115242	10.230597	141.14548	17.643185	98.691559	44.849998	0.68519127	336.21802	441.3089	3.6370001	4.6168265	-151.97081	-1066.5991	156.65804	-8.2772903	8.2772903	-0.51955003	74.956917	11.75394	0.8761906	46.949432	0.030236518	-2.7232192	0.60855478	4.3116117	0.24679473	11.303143	46.073238	3.881568	-152.19234	-1059.5737	126.99826	-8.5830498	8.5830498	-0.40373999	0.4613435	5863.2642	4.4034443	4.4562306	-137.67532	-1040.9893	122.96034	-8.5153904	8.5153904	-0.72112	580.95544	348.9798	231.97565	566.7373	14.218096	516.14111	343.32394	117.00415	172.81715	0.60069978	0.39930025	0.97552633	0.024473643	0.88843495	0.59096438	345.26425	0.95440072	0.018361688	4.6931887	1.5802456	0.635952	316.82812
0	Clc1ccc(cc1)C(=O)C=1SC(=NN=Cc2ccc(F)cc2)N(N=1)c1ccccc1	151	16	0.5	1	8	3.6997249	9.5240717	2687	44	18	44	80.804527	1.8364666	14	5	0.10638298	18	47	4	7	0.14893617	25	0	17.016609	12.082904	10.079517	6.342093	0	436.89798	30	0	22	1	1	0	4	1	0	1	33	20.924074	14.518297	14.597357	9.1573982	0	0.37824166	6.044394	156	1.3086613	1.8278083	-1.8278083	0.12022828	0.15558662	6.7282863	83.160873	9.0208454	8.6756124	21.625143	0	0	120.00839	90.856468	9.4210396	18.842079	11.908636	13.566921	0	0.88039869	0.67189926	0.064689264	0.1196013	0.32810074	0.054912034	346.71359	264.60352	25.475557	47.1007	129.21075	21.625143	1.8279999	-1.827	1.8279999	-1.827	0.12035011	0.15544608	0.88039869	0.67189926	0.064689264	0.1196013	0.32810074	0.054912034	346.71359	264.60352	25.475557	47.1007	129.21075	21.625143	0.12035011	0.15544608	23.168043	11.227654	6.2925091	16.831213	8.0599718	4.4791121	4.5219698	58.8941	23.465899	11.872793	4	0	0	0	21	41.83004	0	0	0	305.0188	37.000309	0	5.6883998	3.0017917	7.5025969	17.214357	0	30.233366	49.989021	0	241.98302	0	89.085045	12.21465	23.862217	64.949135	3.0017917	6.37115	15.378372	229.36139	7.5025969	88.582542	57.389999	0.82444048	393.8143	529.93274	8.4329996	2.516679	-225.73329	-1572.8162	131.45599	-8.4060402	8.4060402	-1.03932	90.495308	21.905609	1.2358657	60.726002	0.042176876	-3.5547891	-1.0837822	6.5207314	0.40123543	2.3845732	59.490135	2.6513517	-226.36868	-1572.7281	74.884689	-8.7592497	8.7592497	-1.0183901	0.6289534	11438.541	5.1167631	2.5457308	-203.93192	-1531.0668	116.5062	-8.6356096	8.6356096	-1.17287	707.74872	303.35971	404.38901	624.09485	83.653854	554.54156	738.81873	101.0293	184.27716	0.4286263	0.5713737	0.88180292	0.11819711	0.78352886	1.0438998	421.34027	1.1430575	0.054227784	4.204915	2.9935329	0.97919267	382.21875
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[nH0]1c[nH0][nH0]c1	151	13	0.46153846	0.85714287	7	3.4583104	9.828352	2829	75	5	36	65.8218	1.8283832	3	10	0.27777779	5	36	1	10	0.27777779	30	0	14.329986	5.6547008	7.1232247	2	0	530.138	33	0	11	0	17	0	4	1	0	0	33	26.690235	5.9915638	14.249019	2.0386751	0	0.32984608	6.044394	184	3.4932528	4.1870465	-4.1870465	0.10994305	0.063207097	0	0	51.004627	8.6190128	0	0	37.627407	0	0	18.842079	202.44681	0	17.442276	0	0.83609349	0.71054703	0.051914282	0.16390654	0.28945297	0.11199226	280.91254	238.73116	17.442276	55.069683	97.251045	37.627407	4.1869998	-4.1880002	4.1869998	-4.1880002	0.10986386	0.06327603	0.83609349	0.71054703	0.051914282	0.16390654	0.28945297	0.11199226	280.91254	238.73116	17.442276	55.069683	97.251045	37.627407	0.10986386	0.06327603	31.030304	8.8342428	4.5	25.442833	7.1961389	3.6481156	5.5481863	36.03138	27.328621	6.2535644	3	0	0	1	27	32.409	0	0	9.4210396	276.70572	12.949531	0	4.3576002	0	78.777626	23.862217	0	0	0	0	33.57106	0	254.32193	6.50737	23.862217	289.4245	20.528027	0	17.888229	33.57106	5.2587838	0	59.810001	1.4145023	335.98221	374.78766	6.5391998	4.4877763	-470.17755	-3050.2334	-699.7207	-10.62844	10.62844	-1.52092	47.493553	7.9890137	10.932334	21.01379	0.034341909	-3.7738049	0.151077	6.1883035	5.7963061	12.117027	10.081456	3.4714363	-466.06161	-2978.5388	-696.97205	-10.63684	10.63684	-2.0737	0.4147079	9526.8447	4.2391629	4.5402765	-424.03186	-2918.8589	-776.14166	-10.57249	10.57249	-1.9351799	549.19318	113.9189	435.27426	511.61374	37.579433	476.97845	1822.9287	321.35538	1345.9502	0.20742957	0.79257041	0.93157339	0.068426624	0.86850762	3.3192849	340.35782	1.8506972	0.060688447	4.1250243	1.1518731	1.0162008	286.45312
0	s1cccc1C(=O)C(=NNc1c[nH0]ccc1)C(=O)C(F)(F)F	151	10	0.5	1	5	3.147258	8.651454	1064	30	11	30	63.591225	2.1197076	8	6	0.19354838	11	31	3	7	0.22580644	17	0	11.611014	7.0414519	6.7076445	3.1993587	1	327.28598	22	0	13	0	3	0	3	2	0	1	23	16.164927	8.3364992	10.392865	4.5134201	0	0.4530769	5.523562	110	1.9716111	2.0403585	-2.0403585	0.2240497	0.14008835	37.757217	32.291866	0	35.079182	8.458519	8.458519	9.0455017	28.694408	24.509808	14.230966	49.022301	0	32.816418	0	0.79034823	0.53242755	0.11704903	0.20965177	0.46757242	0.092602745	221.58575	149.2739	32.816418	58.778957	131.09081	25.962542	2.0409999	-2.0420001	2.0409999	-2.0420001	0.22390985	0.14005877	0.79034823	0.53242755	0.11704903	0.20965177	0.46757242	0.092602745	221.58575	149.2739	32.816418	58.778957	131.09081	25.962542	0.22390985	0.14005877	18.340265	8.203125	5.2631578	13.508019	5.9465237	3.7714801	3.6511707	37.689342	18.530657	7.6675162	4	0	0	1	13	42.237457	0	0	9.4210396	190.33417	30.316141	0	2.9252999	0	56.565243	23.862217	0	25.220617	16.663008	0	120.81746	0	78.914772	7.5006199	47.724434	78.32888	7.7595162	1.3584013	20.644976	120.81746	14.131969	31.277687	71.419998	0.93879753	280.36472	348.62256	1.9007601	6.3426952	-203.09477	-1178.2286	-93.934151	-9.2821999	9.2821999	-1.24207	49.491165	10.835348	3.6998153	24.400507	0.20484759	-4.0108275	0.38139519	1.4706351	1.3020953	12.198432	20.700691	6.0681791	-204.04807	-1172.4624	-106.12728	-9.2406502	9.2406502	-1.30347	0.69886816	4159.2754	3.5648818	5.9522023	-183.96078	-1135.1754	-104.43221	-9.4165297	9.4165297	-1.4985501	513.91803	249.16612	264.75189	434.35364	79.564354	508.54807	540.62335	15.58576	32.075291	0.48483634	0.51516366	0.84518081	0.15481916	0.98955095	1.0519642	296.05127	1.2655612	0.14921556	2.9828346	2.0360389	1.1522222	258.60938
0	S=C(Nc1ccccc1)C(=S)Nc1ccccc1	151	11	0.45454547	0.83333331	6	3.2255883	8.0140867	683	22	0	42	59.135262	1.4079825	24	5	0.11627907	0	43	2	5	0.11627907	41	0	12.675258	9.2257681	8.1850882	5.8829932	0	284.492	18	0	14	0	0	0	2	0	0	2	19	12.794683	9.3804693	8.7540197	5.9663267	0	0.52150291	5.2479277	86	1.6797831	1.1300262	-1.1300262	0.11249883	0.26043361	100.13042	0	80.00705	0	0	0	0	52.156479	52.207878	0	0	0	0.27378201	0	0.99903858	0.36744067	0.000961396	0.000961396	0.6325593	0	284.50183	104.63814	0.27378201	0.27378201	180.13747	0	1.1339999	-1.13	1.1339999	-1.13	0.11199295	0.26017699	0.99903858	0.36744067	0.000961396	0.000961396	0.6325593	0	284.50183	104.63814	0.27378201	0.27378201	180.13747	0	0.11199295	0.26017699	14.409972	7.5555553	4.8979592	15.536266	8.1832838	5.3227353	7.0632048	48.643032	29.836967	8.2708626	2	0	0	2	12	62.769024	0	0	11.365152	171.48405	17.351225	0	3.0297999	36.0215	1.4266977	7.9639373	0	0	0	0	0	188.68405	90.384056	8.5215397	0	0	36.0215	7.9639373	0	188.68405	1.4266977	90.384056	88.239998	0.72985291	284.7756	389.79361	2.8800001	5.2102928	-126.90752	-908.09772	4.1185999	-8.3507605	8.3507605	-0.51029998	38.081188	15.25469	-0.3113476	28.082058	0.16292621	3.2285225	0.69309211	3.0001853	0.32369331	-9.1117649	28.393406	4.6072941	-130.20323	-901.76611	20.263741	-8.9497995	8.9497995	-0.47075999	0.1087306	4081.1111	3.7875135	5.8578472	-118.16998	-884.98981	36.205872	-8.71702	8.71702	-1.31236	539.41034	475.00131	64.409035	539.41034	0	538.65149	72.782211	410.59225	465.86926	0.8805936	0.11940638	1	0	0.99859315	0.13492921	331.60602	0.99608773	0.067432046	4.1759777	1.1723348	1.0844046	285.60938
0	O=C(CNc1ccc(NCC(=O)c2ccccc2)cc1)c1ccccc1	151	17	0.47058824	0.8888889	9	3.8600814	9.045743	2125	35	18	46	65.537796	1.4247346	20	8	0.16666667	18	48	2	8	0.16666667	28	0	14.313614	12.497117	8.4651966	6.8498411	0	344.414	26	0	22	0	0	0	2	2	0	0	28	18.192024	14.77781	12.720346	9.7491493	0	0.41210872	5.8073549	128	1.2659178	1.88492	-1.88492	0.093972236	0.15421312	17.816181	103.1616	17.238026	16.917038	0	0	0	49.019615	122.54904	0	0	0	27.407623	0	0.92260116	0.5619067	0.077398807	0.077398807	0.43809333	0	326.70151	198.97627	27.407623	27.407623	155.13284	0	1.8839999	-1.8839999	1.8839999	-1.8839999	0.093949042	0.1544586	0.92260116	0.5619067	0.077398807	0.077398807	0.43809333	0	326.70151	198.97627	27.407623	27.407623	155.13284	0	0.093949042	0.1544586	20.727041	11.111111	6.8429751	14.313777	7.5494833	4.5956011	4.1562161	55.859859	25.10014	10.441936	2	0	0	2	18	27.133842	0	0	11.365152	266.33502	30.316141	0	4.2761998	0	47.396725	0	36.879158	54.095581	0	0	247.00458	0	5.513495	10.49664	47.724434	0	0	6.37115	41.534996	247.00458	48.254379	0	58.200001	0.70078862	354.10913	491.46628	3.8859999	2.1806269	-179.74245	-1229.124	25.39736	-7.66541	7.66541	-0.53391999	92.765404	16.942316	2.2854655	62.307602	0.004936491	-3.9668393	1.3845608	4.8875294	0.60387367	7.2384591	60.022137	1.8780376	-180.03723	-1220.4655	32.765869	-8.1527901	8.1527901	-0.52998	0.035387382	11977.742	5.8972168	0.79958677	-165.87004	-1204.9285	12.75805	-8.0328903	8.0328903	-0.56318003	653.29041	368.61172	284.67868	602.75415	50.536243	694.46448	536.33466	83.933029	158.12984	0.56423867	0.4357613	0.92264354	0.07735648	1.0630257	0.82097429	389.54276	0.99681163	0.00418985	5.9757314	1.4247712	0.38680342	345.51562
0	O=C(C=Cc1ccc(N)cc1)c1ccccc1	151	11	0.45454547	0.83333331	6	3.2061777	7.8326354	594	21	12	30	40.497643	1.3499215	13	4	0.12903225	12	31	2	5	0.16129032	17	0	9.3364515	8.350853	5.3855338	4.8927345	1	223.27499	17	0	15	0	0	0	1	1	0	0	18	12.087576	10.087576	8.2540197	7.0993195	0	0.54234898	5.1699252	82	1.6428996	1.1582409	-1.1582409	0.16065553	0.26096007	8.9080906	46.919247	17.238026	8.458519	0	0	0	38.973251	98.03923	0	0	0	13.566921	6.6511192	0.91531867	0.65854502	0.084681332	0.084681332	0.34145498	0	218.53636	157.23053	20.21804	20.21804	81.52388	0	1.1569999	-1.159	1.1569999	-1.159	0.16076058	0.26056945	0.91531867	0.65854502	0.084681332	0.084681332	0.34145498	0	218.53636	157.23053	20.21804	20.21804	81.52388	0	0.16076058	0.26056945	13.432098	6.8052931	4.3017831	8.8478317	4.3527679	2.6871679	2.2654445	36.97031	14.509691	6.9824171	1	0	0	1	13	13.566921	0	0	17.742489	178.31052	15.158071	0	3.1649001	32.897186	5.6876111	0	0	30.233366	0	0	176.43184	17.643185	2.7567475	7.0660901	23.862217	0	0	6.37115	2.7567475	209.32903	23.330795	0	43.09	0.68263149	238.75441	327.07983	3.3929999	1.2428367	-113.84501	-671.61414	36.26281	-8.3884802	8.3884802	-0.33366999	66.408348	10.348658	0.19689485	36.135784	0.060888194	-2.3739438	0.53699762	2.6156337	0.67250645	16.710386	35.938889	1.6716381	-114.01441	-666.15216	34.44614	-8.6677103	8.6677103	-0.34808999	0.56546748	2902.6538	3.6056004	1.3968586	-105.45701	-656.90149	33.785542	-8.4759398	8.4759398	-0.42049	467.87137	276.88531	190.98605	440.90686	26.964508	320.35632	221.35284	85.899269	99.003479	0.59179795	0.40820205	0.94236767	0.057632308	0.6847102	0.47310618	261.21832	0.96931213	0.057314772	3.6981058	1.4098963	0.88534516	230.34375
0	Clc1ccc(cc1)C(=O)C1=NOC2C(=O)N(C(=O)C12)c1ccc(F)cc1	151	14	0.5	1	7	3.4340425	9.1042566	1643	45	12	36	67.839371	1.884427	10	3	0.07692308	12	39	4	3	0.07692308	23	0	13.812781	9.7735023	8.023098	5.342093	0	372.73898	26	0	18	1	1	0	2	4	0	0	29	18.421921	11.430357	12.469234	7.2659864	0	0.42228913	5.8579812	144	1.4474655	2.0345268	-2.0345268	0.13125253	0.14021432	10.993672	45.088024	15.720397	4.9049287	21.408051	12.949531	0	98.03923	29.581947	10.885262	0	17.810995	40.700764	0	0.6985572	0.63949758	0.18992218	0.3014428	0.36050245	0.11152061	215.21347	197.0182	58.511757	92.869339	111.06461	34.357582	2.0369999	-2.0339999	2.0369999	-2.0339999	0.13107511	0.14011799	0.6985572	0.63949758	0.18992218	0.3014428	0.36050245	0.11152061	215.21347	197.0182	58.511757	92.869339	111.06461	34.357582	0.13107511	0.14011799	19.322235	7.7879934	3.5603333	14.402485	5.7316484	2.5964775	3.1749992	46.492931	19.325069	9.1827946	4	0	0	0	15	51.586025	0	0	0	194.37473	53.659042	0	2.9038	3.1243138	18.961926	65.411842	0	31.458588	19.399862	0	153.76711	0	56.865505	9.1460505	82.805412	34.359974	7.53511	9.6542244	15.378372	141.14548	18.961926	39.148643	76.040001	0.88295919	308.08279	422.14746	2.813	2.3487477	-216.41521	-1398.1484	-2.92646	-9.3566999	9.3566999	-1.14105	88.038742	36.747311	-5.9584661	36.778408	0.2257971	-3.661001	-0.13312966	5.0481606	0.76486468	9.3721962	42.736874	1.5348257	-215.7319	-1388.0165	-51.63797	-9.6925802	9.6925802	-1.1345299	0.21179871	6941.9194	4.3155622	2.5119324	-196.78336	-1365.3158	-36.335979	-9.4855299	9.4855299	-1.14858	559.28656	213.44785	345.83871	406.67032	152.61624	434.79327	703.43591	132.39087	268.64267	0.38164309	0.61835694	0.72712332	0.27287665	0.77740699	1.257738	330.93088	1.2271242	0.10301489	3.6508508	1.7294933	1.1717746	303.75
0	s1cc([nH0]c1C(=NNc1ccc(OC)cc1)C#N)c1ccccc1	151	15	0.46666667	0.875	8	3.6176653	8.8414125	1547	33	17	38	63.059628	1.6594639	14	7	0.175	17	40	1	8	0.2	21	1	13.748137	10.273502	8.070612	4.7707257	0	334.40298	24	0	18	0	0	0	4	1	0	1	26	16.777811	12.242276	11.796356	6.932653	0	0.43739632	5.7004399	120	1.4016124	1.6730427	-1.6730427	0.10832542	0.20795114	31.697208	79.283699	20.299505	35.079182	0	0	0	51.228157	75.505486	0	31.038883	0	5.6825762	2.503756	0.975366	0.49939704	0.024633998	0.024633998	0.50060296	0	324.13211	165.95886	8.1863317	8.1863317	166.3596	0	1.6720001	-1.675	1.6720001	-1.675	0.10825359	0.2077612	0.975366	0.49939704	0.024633998	0.024633998	0.50060296	0	324.13211	165.95886	8.1863317	8.1863317	166.3596	0	0.10825359	0.2077612	18.781065	9.6297579	5.25	13.269887	6.6922889	3.6052072	3.7002466	49.117104	22.140898	9.7184429	3	0	0	1	14	32.846104	0	0	9.4210396	237.9881	39.736542	0	4.158484	10.999887	37.430504	0	47.661102	0.92957383	52.046875	0	180.547	0	39.277863	9.63167	0	75.507782	0	22.774748	26.587299	174.60468	2.7567475	66.661552	70.300003	0.76165962	332.31845	439.0452	3.743	1.7767648	-166.33791	-1105.0461	136.61234	-8.3382702	8.3382702	-0.88546002	75.047623	18.979759	1.3974036	47.588612	0.0000848	-4.1980634	0.92029399	3.7806046	0.58873671	3.7782676	46.191208	2.3351836	-168.03284	-1105.2791	114.96236	-8.5498896	8.5498896	-1.08043	0.58288962	6703.061	4.4771485	2.7155731	-150.58606	-1077.3304	135.82462	-8.6032896	8.6032896	-1.32696	599.33167	356.87708	242.45457	585.09277	14.238865	596.69849	406.11142	114.42251	190.58707	0.59545839	0.40454158	0.97624207	0.023757907	0.99560648	0.67760718	352.81003	1.0307659	0.002375966	4.2810302	2.4178202	0.208674	324.42188
0	Brc1ccc(cc1)C(=O)C1=NN(c2ccccc2)C2C(=O)N(C(=O)C12)c1ccc([N+](=O)[O-])cc1	151	15	0.46666667	0.875	8	3.5976784	9.9116096	3286	61	18	49	86.868683	1.7728302	15	5	0.094339624	18	53	5	5	0.094339624	30	0	18.954311	13.160254	11.012117	7.2527766	0	519.31097	34	1	24	0	0	0	4	5	0	0	38	23.982399	15.543242	16.363081	10.082483	0	0.34983629	6.2479277	188	1.3627722	2.5127552	-2.5127552	0.10795048	0.11354198	39.935493	70.442986	9.8455114	0	21.408051	19.649082	0	98.03923	80.389565	0	9.4210396	0	74.631813	0	0.72699594	0.61940706	0.17611696	0.27300403	0.38059297	0.096887067	308.07382	262.48163	74.631813	115.68894	161.28113	41.057133	2.513	-2.51	2.513	-2.51	0.10783923	0.11354582	0.72699594	0.61940706	0.17611696	0.27300403	0.38059297	0.096887067	308.07382	262.48163	74.631813	115.68894	161.28113	41.057133	0.10783923	0.11354582	25.641273	10.77551	4.96	19.129707	7.9627776	3.6407685	4.480165	63.701897	25.778105	12.525995	4	0	0	0	19	50.121803	0	0	0	266.53217	95.086838	0	4.0476999	6.1261058	26.047543	51.706402	50.935009	31.458588	16.663008	0	232.4165	0	54.224335	12.84199	78.672264	16.663008	61.471909	7.1675434	11.325347	229.36139	18.961926	45.954094	115.87	0.89772838	423.76276	578.47229	3.8610001	6.6548352	-262.48633	-2020.5859	121.93032	-9.0727701	9.0727701	-1.31217	140.61284	60.393616	-7.4484901	60.174294	0.88442254	-6.3344045	-0.22741738	7.1050344	0.97561228	12.282887	67.622787	5.6691465	-262.7363	-2006.005	79.597343	-9.15341	9.15341	-1.14055	1.2062573	14724.923	5.3249159	6.2193384	-240.14816	-1979.0123	63.97868	-9.0335903	9.0335903	-1.36457	723.32153	318.34476	404.97681	556.92114	166.40044	800.00037	1016.4918	86.632072	216.49146	0.44011509	0.55988491	0.76994956	0.23005044	1.1060092	1.4053111	447.50497	1.2651175	0.068945862	3.8466916	2.9686506	1.0100467	410.48438
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCc1ccc(OC)cc1	151	13	0.46153846	0.85714287	7	3.519279	8.8573627	1491	35	12	37	65.776039	1.7777307	13	8	0.21052632	12	38	3	8	0.21052632	23	0	12.592476	8.748559	6.7545319	4.1569715	0	331.284	24	0	15	0	0	0	3	6	0	0	25	17.689871	10.120955	11.401086	5.8240647	0	0.42571631	5.643856	118	1.810775	2.1965883	-2.1965883	0.12670155	0.15842807	62.699791	82.162666	0	8.6190128	0	26.348633	0	26.718348	24.509808	0	0	0	81.429016	2.6406472	0.64960802	0.42934254	0.26677948	0.35039198	0.57065749	0.083612502	204.70963	135.29782	84.069664	110.4183	179.83009	26.348633	2.1949999	-2.194	2.1949999	-2.194	0.12665148	0.1586144	0.64960802	0.42934254	0.26677948	0.35039198	0.57065749	0.083612502	204.70963	135.29782	84.069664	110.4183	179.83009	26.348633	0.12665148	0.1586144	20.313601	9.6297579	6.046401	14.373448	6.7024484	4.1586242	4.0140538	43.180309	20.25769	8.2729502	1	0	0	1	13	13.566921	0	0	5.6825762	179.09055	105.173	0	2.7079999	29.010639	19.430016	0	101.87002	30.233366	35.383869	0	123.50229	0	29.196501	8.4119997	38.033447	10.999887	119.88077	11.614578	5.513495	141.94186	5.2587838	35.383869	129.97	0.8428272	315.12793	393.06274	2.9300001	5.9417071	-201.00844	-1260.2717	-10.03381	-9.3301296	9.3301296	-2.03039	62.500481	13.79321	-12.533364	41.003181	0.057296414	-13.291223	2.2964506	4.1678486	0.55728275	1.182493	53.536545	5.7791305	-201.52867	-1247.6318	15.5651	-9.2579803	9.2579803	-2.04739	1.1652997	6334.3877	4.3727241	5.8434625	-182.98433	-1229.7029	-38.817379	-9.4409504	9.4409504	-2.0610399	560.31879	313.88052	246.43826	349.10696	211.21182	688.96771	540.68555	67.442245	148.28217	0.56018203	0.43981797	0.62305063	0.37694937	1.2295996	0.96496063	328.83615	1.1599199	0.10947197	3.965049	1.6282086	1.3118979	285.60938
0	OCC1OC(Nc2ccccc2)CC1O	151	9	0.44444445	0.80000001	5	2.926878	7.4850597	391	18	6	30	45.794724	1.5264908	15	5	0.16129032	6	31	0	5	0.16129032	25	0	8.3356915	6.5330157	5.053268	3.4687619	0	209.245	15	0	11	0	0	0	1	3	0	0	16	10.673362	7.2591486	7.2920251	4.3745747	0	0.59002918	5	74	1.7589495	1.6670821	-1.6670821	0.12590352	0.23536208	23.931637	62.510082	22.919882	0	20.648346	0	0	24.509808	36.764713	0	0	0	0.13689101	18.038837	0.81464702	0.37930954	0.086774141	0.185353	0.62069046	0.098578848	170.63612	79.450249	18.175728	38.824074	130.00995	20.648346	1.668	-1.666	1.668	-1.666	0.12589929	0.23529412	0.81464702	0.37930954	0.086774141	0.185353	0.62069046	0.098578848	170.63612	79.450249	18.175728	38.824074	130.00995	20.648346	0.12589929	0.23529412	11.484375	5.3650794	2.9822485	9.7078381	4.4764657	2.4619005	2.8971205	32.867893	18.974106	5.6633506	3	0	0	3	10	2.503756	0	0	5.6825762	146.77602	6.6995511	27.133842	0.56669998	50.770454	18.01075	29.977009	20.926258	0	0	0	88.215919	18.868406	2.7567475	5.6435299	10.999887	50.770454	0	18.977119	20.767498	107.08433	20.926258	0	61.720001	0.74434561	209.46019	281.1127	0.61299998	3.1256299	-120.71041	-693.75848	-114.76498	-8.7323599	8.7323599	0.56804001	51.379589	10.775331	-1.0892591	24.407925	0.002549544	-3.9145205	0.13536146	2.1122823	2.0686593	13.946142	25.497183	2.8104606	-121.11379	-687.01367	-106.8321	-8.6492004	8.6492004	0.42230999	0.70910996	2072.252	3.1469781	3.0117707	-111.78679	-680.9679	-104.9158	-8.8163099	8.8163099	0.38306001	421.10046	291.97879	129.12167	341.06342	80.037041	487.02063	215.11671	162.85712	271.9039	0.69337088	0.30662915	0.8099336	0.19006638	1.1565425	0.51084417	234.53548	1.0205517	0.13284469	3.0018768	1.1724895	1.09412	205.03125
0	FC(F)(F)C1=CC(CC)=C(CO)C=2=Nc3ccccc3C=21	151.5	8	0.5	1	4	2.7792358	8.5477028	793	38	0	34	56.113132	1.6503862	13	5	0.1388889	0	36	6	5	0.1388889	30	0	11.329286	9.3009653	6.649302	5.3189139	0	292.28	21	0	16	0	3	0	1	1	0	0	23	15.198306	10.491199	9.9688749	6.9452715	0	0.48250595	5.523562	116	1.9323872	1.549636	-1.549636	0.26960191	0.25207654	25.744009	53.717087	6.6995511	0	10.324173	0	9.0455017	37.628201	55.51239	0	35.725906	0	5.6825762	7.7675405	0.86758041	0.57421172	0.054267835	0.1324196	0.42578828	0.078151762	215.02715	142.31662	13.450116	32.81979	105.53032	19.369675	1.524	-1.527	1.524	-1.527	0.27493438	0.25540274	0.86758041	0.59233183	0.054267835	0.1324196	0.40766817	0.078151762	215.02715	146.80762	13.450116	32.81979	101.03931	19.369675	0.27493438	0.25540274	15.879017	5.8938775	2.6988754	11.81618	4.3156943	1.9517928	2.4283345	40.40131	19.140692	7.3142247	2	0	0	1	18	5.6825762	0	0	0	208.83154	6.6995511	13.566921	3.5967901	25.385227	10.516264	0	24.908228	0	32.713406	0	88.215919	18.868406	78.206352	7.4524798	0	87.051094	11.741485	15.927875	0	107.08433	23.683006	33.326015	32.59	0.81638771	247.84694	358.01617	2.9547601	1.6617855	-182.52361	-1117.0421	-107.05024	-9.2356195	8.5357304	-5.74366	146.38451	32.428246	0.70085949	30.929527	0.012240699	-8.9298124	-13.311151	97.937164	96.135796	-1.6115137	30.228668	2.7624571	-181.95821	-1108.2622	-113.26181	-9.1882801	8.5255899	-5.74614	0.24610174	3004.886	3.2063761	1.3617419	-167.91553	-1085.5269	-120.30645	-9.4143696	8.6567297	-5.81779	476.26068	250.38123	225.87947	422.91595	53.344734	381.58099	344.91794	24.501764	36.663048	0.52572304	0.47427693	0.88799256	0.11200742	0.80120194	0.72422087	280.27948	1.1489416	0.055202104	3.0383339	1.9067538	0.71386039	254.39062
0	O=[N+]([O-])c1cc(OC)c(OC)cc1C(=O)Cc1ccccc1	151.5	11	0.45454547	0.83333331	6	3.1929653	8.6439209	1053	34	12	37	58.536774	1.582075	15	8	0.21052632	12	38	2	8	0.21052632	24	0	12.237014	9.748559	6.5401149	4.522491	0	301.298	22	0	16	0	0	0	1	5	0	0	23	16.11252	11.120955	10.56208	6.2659864	0	0.4530769	5.523562	108	2.0124936	1.8516164	-1.8516164	0.15346605	0.1864942	79.482307	61.686592	16.917038	8.458519	0	6.6995511	0	14.463444	61.274521	0	0	0	47.497971	5.0075121	0.80362356	0.42536908	0.17415479	0.19637644	0.57463092	0.022221658	242.28241	128.24344	52.505482	59.205032	173.244	6.6995511	1.852	-1.849	1.852	-1.849	0.15334773	0.18658735	0.80362356	0.42536908	0.17415479	0.19637644	0.57463092	0.022221658	242.28241	128.24344	52.505482	59.205032	173.244	6.6995511	0.15334773	0.18658735	18.340265	8.7408953	4.75	13.228945	6.1983266	3.3268199	3.7271512	43.271896	22.444105	8.1040039	1	0	0	0	13	13.566921	0	0	0	206.22993	71.013672	0	3.03737	21.999775	12.773228	0	50.935009	30.233366	89.636139	0	123.50229	0	13.243604	8.0676899	30.947832	21.999775	50.935009	16.858006	2.7567475	142.3707	5.6876111	70.767738	81.349998	0.77661294	301.48746	387.96417	3.1777401	8.125658	-176.0251	-1150.4263	-47.770828	-9.4788399	9.4788399	-0.99159002	81.177612	17.315145	-2.8316793	44.35973	0.18309329	-7.3631754	1.6544299	3.8596985	0.44771627	13.805519	47.19141	7.7058692	-176.51923	-1138.9041	-42.851978	-9.3625298	9.3625298	-1.15123	1.6938565	4129.9404	3.7023184	8.0180302	-162.74892	-1127.3423	-62.62883	-9.5845098	9.5845098	-1.0572	531.55963	346.53934	185.02026	429.6637	101.89592	641.79089	342.10248	161.51907	299.68839	0.65192944	0.34807059	0.80830765	0.19169237	1.2073733	0.64358252	319.04279	1.0870439	0.060809035	3.6807771	1.7298458	0.90766078	277.17188
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-].O(C)c1cc2CC[N+](C)C(CC(C)C)c2cc1OCc1ccccc1	151.5	12	0.66666669	2	4	3.2563047	9.5392027	1990	68	18	74	123.67433	1.6712748	32	14	0.18421052	18	76	3	14	0.18421052	55	0	23.56502	17.601931	13.05111	8.6097136	0	584.58197	42	0	28	0	0	0	4	10	0	0	44	31.137098	19.413485	19.848351	10.887013	0	0.28591514	6.4594316	212	0.0000000116	4.295361	-4.295361	0.081177168	0.19081393	99.986588	152.49826	24.328386	0	18.782692	6.6995511	22.018116	28.926888	98.769875	0	0	0	101.79314	26.341974	0.69725615	0.44097885	0.22086722	0.30274385	0.55902117	0.081876636	404.51001	255.83188	128.13512	175.63548	324.3136	47.500359	4.2969999	-4.2909999	4.2969999	-4.2909999	0.081219457	0.19109765	0.69725615	0.44097885	0.22086722	0.30274385	0.55902117	0.081876636	404.51001	255.83188	128.13512	175.63548	324.3136	47.500359	0.081219457	0.19109765	36.467976	17.065557	9.75	28.276848	13.145502	7.4759889	8.850318	83.037376	44.860622	14.920993	1	1	1	1	24	13.566921	13.566921	0	0	356.43552	160.73338	13.566921	5.0546699	50.509315	21.256849	42.683342	171.2446	13.967521	87.14946	0	141.14548	22.850374	111.57881	14.99402	67.064507	47.385002	157.21582	29.268978	8.2702427	199.80855	18.439579	134.93309	203.64999	0.80016422	580.14545	730.57751	6.56774	16.270304	-348.95004	-3266.0034	-83.675163	-8.9897003	8.9897003	-0.79499	138.85698	24.503551	-23.840717	74.744759	0.21552138	-24.45075	1.8754777	12.281483	4.9089251	25.236183	98.585472	18.514488	-349.95337	-3205.3999	-21.95956	-8.5787497	8.5787497	-1.33894	2.9373128	16573.223	5.3245239	15.199043	-320.36615	-3219.365	-137.44824	-9.25144	9.25144	-0.95178002	845.21576	472.91293	372.3028	577.85553	267.36023	2032.1069	1597.5513	100.61015	434.5556	0.55951744	0.44048256	0.68367815	0.31632188	2.4042463	1.8901107	595.85284	1.0979998	0.17678548	4.414557	2.3314126	1.8561387	532.40625
0	S=C(N)NCc1ccc([N+](=O)[O-])cc1.O=C(O)C1CCC(OC1(C)C)(C)C(O)(C)C	151.5	9	0.55555558	1.25	4	2.8358905	8.5067482	742	44	6	61	101.49167	1.6637979	31	14	0.22950819	6	61	3	14	0.22950819	52	0	18.784801	13.508072	9.9170151	6.7640724	0	441.54898	30	0	20	0	0	0	3	6	0	1	30	23.328062	14.336499	13.587842	7.6750517	0	0.35335934	5.9068904	150	0.0000000141	2.8180001	-2.8180001	0.096218064	0.1370772	131.54062	21.089579	57.24155	0	20.648346	21.408051	0	126.51618	24.509808	0	0	0	47.634861	24.689957	0.7593388	0.46993625	0.1521734	0.24066122	0.53006375	0.088487811	360.89774	223.3508	72.324814	114.38121	251.92815	42.056396	2.8199999	-2.8169999	2.8199999	-2.8169999	0.096099287	0.13702521	0.7593388	0.46993625	0.1521734	0.24066122	0.53006375	0.088487811	360.89774	223.3508	72.324814	114.38121	251.92815	42.056396	0.096099287	0.13702521	28.033333	11.227654	8.4672003	24.730881	9.8602829	7.4122367	8.1284485	66.882584	39.159416	11.51959	5	0	0	5	18	33.888268	0	0	23.425066	270.63785	68.505722	40.700764	2.7722001	76.293167	15.115602	34.862103	76.320236	7.5963712	0	0	70.572739	37.736813	233.01843	11.71541	41.94772	25.385227	98.741783	3.185575	35.653934	126.74912	8.0299854	211.8221	182.72	0.77576739	475.27896	569.17706	2.937	2.0168457	-248.18565	-2028.9851	-157.53642	-8.5760698	8.5760698	-1.173	85.731483	17.665844	-6.4050059	42.171631	0.010671765	-3.1037555	1.653138	7.9355063	1.7532108	16.294695	48.576637	0.70484185	-250.45833	-1988.4548	-100.76133	-9.1005096	9.1005096	-1.17782	1.3031517	13131.58	5.4534211	1.8768977	-228.98724	-1987.2467	-162.40845	-8.8818798	8.8818798	-1.2936	707.43597	498.24335	209.19263	571.68646	135.74951	1405.0463	589.29565	289.05072	815.75061	0.70429462	0.29570538	0.80811054	0.19188948	1.9861108	0.83300209	485.72189	1.0466347	0.067141756	5.1052952	1.5135117	1.3228701	421.875
0	O=C1OC(=NC1=Cc1ccc(OC)cc1)c1ccccc1	151.5	13	0.46153846	0.85714287	7	3.396821	8.4556313	1022	29	12	34	50.626263	1.4890078	13	4	0.11111111	12	36	3	5	0.1388889	21	0	11.445461	9.7735023	6.4813595	4.809401	0	279.29498	21	0	17	0	0	0	1	3	0	0	23	14.656489	11.53517	10.258351	6.932653	0	0.48250595	5.523562	108	1.461329	1.5725021	-1.5725021	0.20261487	0.22124736	27.206198	63.908539	6.6995511	12.949531	0	0	14.708499	38.973251	85.784325	0	0	5.6825762	16.070677	2.503756	0.85804236	0.54288417	0.088372193	0.14195763	0.45711586	0.053585432	235.52139	149.01459	24.25701	38.965508	125.47231	14.708499	1.572	-1.573	1.572	-1.573	0.2029262	0.22123331	0.85804236	0.54288417	0.088372193	0.14195763	0.45711586	0.053585432	235.52139	149.01459	24.25701	38.965508	125.47231	14.708499	0.2029262	0.22123331	15.879017	7.5130072	4.0500002	10.854949	5.0288019	2.6670661	2.5993993	42.094311	20.321692	8.0301847	2	0	0	0	13	19.249496	0	0	0	198.16046	47.823612	0	3.0397	10.999887	12.560065	34.862103	0	6.37115	54.926144	0	158.78867	17.643185	5.2434282	8.0042	34.862103	27.785418	0	14.371325	0	158.78867	30.203249	35.383869	47.889999	0.73859149	274.48691	378.14545	3.902	2.5262561	-152.67793	-938.45709	-2.7993	-8.9960403	8.9960403	-1.11227	67.517677	19.824884	0.46865094	39.475025	0.004945857	-3.8025892	-0.049385931	2.7657442	0.19587602	5.4964623	39.006374	2.3148861	-153.02553	-935.41772	-32.331081	-8.9146404	8.9146404	-1.07333	0.65741771	5037.666	4.2470083	2.0326991	-141.16953	-919.82062	-22.06654	-9.09198	9.09198	-1.1634099	530.24927	321.4967	208.75259	459.53546	70.713821	505.39279	328.36783	112.74409	177.02496	0.60631233	0.39368764	0.86664045	0.13335958	0.95312303	0.61927068	298.02295	1.0122823	0.034248769	4.6321235	1.1747496	0.85724032	275.90625
0	O=C(Nc1ccccc1C1N=C2C=CC=CC2=C1)C	151.5	9	0.44444445	0.80000001	5	3.0121102	8.207509	693	27	6	32	45.894283	1.4341964	13	4	0.11764706	6	34	5	4	0.11764706	23	0	10.551615	9.1961527	6.1333885	4.9820509	0	249.293	19	0	16	0	0	0	2	1	0	0	21	13.242276	10.828063	9.2371836	7.0268402	0	0.51875818	5.3923173	100	1.6341211	1.328174	-1.328174	0.16725384	0.2454769	40.451927	45.088024	6.6995511	8.6190128	12.949531	0	0	38.973251	73.529427	0	0	0	19.249496	0.13689101	0.86839116	0.53679532	0.078903608	0.13160887	0.46320465	0.052705266	213.36119	131.88907	19.386389	32.335918	113.80804	12.949531	1.329	-1.3279999	1.329	-1.3279999	0.1670429	0.24548192	0.86839116	0.53679532	0.078903608	0.13160887	0.46320465	0.052705266	213.36119	131.88907	19.386389	32.335918	113.80804	12.949531	0.1670429	0.24548192	13.959184	6.1854935	3.1911356	9.3516932	4.0420856	2.0449557	1.9894918	39.830311	17.149691	7.4468012	2	0	0	1	13	19.249496	0	0	5.6825762	182.80153	26.348633	0	3.0320899	0	26.026281	23.862217	3.9819686	3.185575	19.971104	0	158.78867	0	36.082764	7.68887	23.862217	16.78553	3.9819686	6.37115	20.767498	158.78867	8.0155315	33.326015	41.459999	0.70896101	245.69711	351.63144	2.494	4.5352521	-128.27039	-807.45782	102.59885	-8.8867102	8.6076498	-5.42734	63.404663	27.135172	-2.9354813	28.440065	0.007283454	-5.4646416	-0.85218662	3.2103331	0.66816127	5.4639969	31.375547	3.5575049	-128.47995	-803.57434	77.291542	-8.7991695	8.5980196	-5.3520198	0.6473577	2972.2517	3.4529297	3.9993269	-117.5746	-786.55188	74.648872	-8.8080597	8.7814302	-5.5866899	482.6333	283.85172	198.78159	415.96606	66.667221	377.23892	263.98193	85.070122	113.25697	0.58813119	0.41186878	0.86186773	0.13813226	0.7816264	0.54696172	273.80106	0.98815507	0.080741994	3.4476497	1.5773177	0.97965431	252.28125
0	O=C(c1ccc2ccccc2c1)C(O)c1ccccc1	151.5	11	0.45454547	0.83333331	6	3.1865485	8.3366203	830	31	16	34	42.612118	1.2532976	14	4	0.11111111	17	36	1	4	0.11111111	18	0	10.861015	10.005553	6.5157409	6.0534182	0	262.30798	20	0	18	0	0	0	0	2	0	0	22	13.949383	11.949383	9.7540197	8.5993195	0	0.49991596	5.4594316	104	1.5541286	1.3885645	-1.3885645	0.15183054	0.27312541	2.2085397	55.45002	4.9049287	8.458519	10.324173	0	0	18.880524	134.80394	0	0	0	13.566921	7.7675405	0.87650961	0.68269402	0.083219051	0.12349042	0.31730598	0.040271364	224.70647	175.01892	21.334461	31.658634	81.346176	10.324173	1.388	-1.388	1.388	-1.388	0.1520173	0.27305475	0.87650961	0.68269402	0.083219051	0.12349042	0.31730598	0.040271364	224.70647	175.01892	21.334461	31.658634	81.346176	10.324173	0.1520173	0.27305475	14.917356	6.8400002	3.4425001	10.055938	4.5055785	2.2294075	2.2653909	42.619102	16.262897	8.0120392	2	0	0	1	17	13.566921	0	0	0	206.99461	8.458519	13.566921	3.8515999	25.385227	5.6876111	0	0	30.233366	0	0	216.86414	6.4686494	0	7.9791298	23.862217	25.385227	0	12.839799	5.1459289	211.71822	5.6876111	0	37.299999	0.7005707	256.36511	374.42044	4.1069999	1.0639361	-136.02946	-869.10034	-7.0518398	-8.8955498	8.8955498	-0.70602	64.094841	3.5087318	2.7722259	53.590416	0.040553715	-1.7431115	0.99651229	5.8777695	1.1352272	0.0808561	50.818188	1.0855787	-136.23883	-860.7749	-3.03141	-8.6937304	8.6937304	-0.65946001	0.26997325	3957.2646	3.8841124	1.0047263	-127.24267	-852.27167	-6.0174999	-8.9548197	8.9548197	-0.73267001	496.78851	259.15509	237.63341	443.46353	53.324974	359.70728	329.83517	21.5217	29.872118	0.5216608	0.47833917	0.89266062	0.10733939	0.72406524	0.66393477	286.27618	0.9760865	0.029695777	4.0327234	1.4223237	0.69493753	268.73438
0	O=[N+]([O-])c1ccc(cc1)CC(c1ccccc1)C(=O)O	151.5	11	0.45454547	0.83333331	6	3.2434845	8.3366175	866	28	12	33	51.755932	1.5683615	13	6	0.17647059	12	34	2	6	0.17647059	20	0	10.599782	8.4806099	6.0876889	5.0712028	0	271.272	20	0	15	0	0	0	1	4	0	0	21	14.53517	9.957819	9.575387	6.932653	0	0.48464775	5.3923173	98	1.8356186	1.608677	-1.608677	0.16854934	0.20563774	37.305965	42.416508	0	0	10.324173	21.408051	0	13.118393	85.784325	0	0	0	47.497971	7.7675405	0.67247659	0.58040255	0.20806001	0.32752344	0.41959742	0.11946342	178.6252	154.16823	55.265511	86.997734	111.4547	31.732224	1.608	-1.607	1.608	-1.607	0.16853234	0.20597386	0.67247659	0.58040255	0.20806001	0.32752344	0.41959742	0.11946342	178.6252	154.16823	55.265511	86.997734	111.4547	31.732224	0.16853234	0.20597386	16.371881	7.8520408	4.7647057	11.392	5.3494287	3.1960831	3.0470345	39.376308	16.425692	7.4316955	2	0	0	2	14	0	0	0	0	168.7386	55.3391	27.133842	3.0056701	0	14.83108	23.862217	76.320236	6.37115	18.868406	4.4107962	158.78867	0	2.7567475	7.3619199	30.947832	0	76.320236	10.781946	2.7567475	177.65706	7.7454643	0	83.120003	0.77343988	265.62292	350.73444	3.339	8.8409433	-155.44797	-948.91241	-40.82127	-10.17734	10.17734	-1.13643	52.99823	6.0522056	-2.1770401	40.567535	0.023513503	-7.1347532	0.89324343	4.6865091	0.52751631	0.77522463	42.744576	8.9220695	-155.80324	-940.32599	-19.097521	-9.9989996	9.9989996	-1.3211401	1.6423364	4002.3486	3.8410943	8.6739864	-143.59796	-929.16284	-53.352211	-10.25128	10.25128	-1.22308	478.28949	248.02322	230.26628	324.1705	154.119	398.82135	370.0379	17.756943	28.78343	0.51856297	0.48143703	0.67777044	0.32222953	0.83384925	0.7736693	282.16931	1.0770773	0.094258219	3.4859221	1.1864779	1.0702304	251.85938
0	[P+]([O-])(c1ccccc1)(c1ccccc1)C1OC(=CC(=C1)c1ccccc1)c1ccccc1	151.5	11	0.45454547	0.83333331	6	3.2920804	9.7721672	2620	55	24	55	71.051407	1.2918438	23	5	0.084745765	24	59	2	5	0.084745765	33	0	18.437193	16.279057	12.44588	9.3420935	0	434.47498	32	0	29	0	0	0	0	2	1	0	36	21.804909	19.597801	15.748168	13.565646	0	0.36708876	6.1699252	172	1.4171561	2.0037684	-2.0037684	0.087545596	0.34244728	14.463444	113.32997	4.2653861	6.4254417	0	0	0	65.691597	196.07846	0	0	0	2.503756	15.729136	0.95643145	0.66908365	0.043568578	0.043568578	0.33091632	0	400.2543	280.00296	18.232893	18.232893	138.48425	0	2.003	-2.0039999	2.003	-2.0039999	0.08736895	0.34231538	0.95643145	0.66908365	0.043568578	0.043568578	0.33091632	0	400.2543	280.00296	18.232893	18.232893	138.48425	0	0.08736895	0.34231538	23.728395	11.16	5.3265305	17.36566	8.0791521	3.826575	4.3843689	71.610237	35.497761	13.441455	1	0	0	0	28	15.729136	0	0	0	371.84964	14.537133	0	5.4113002	23.146585	0	14.639373	0	6.37115	0	0	396.57907	0	11.008733	13.2783	33.433655	0	0	10.010634	9.1418238	388.15005	0	11.008733	26.299999	0.70303655	418.48721	617.99768	7.1399999	5.6843925	-207.96851	-1876.778	42.42659	-8.4092903	8.4092903	-0.44635001	84.330185	8.5795107	-2.1544318	62.729233	0.015641551	-12.056025	0.59754878	7.2000513	0.48400822	5.2082024	64.883667	5.8606534	-209.39842	-1836.5405	80.995354	-8.5195303	8.5195303	-0.81132001	1.498634	6894.2314	3.9834607	3.8706255	-194.93892	-1814.1718	66.777122	-8.2182503	8.2182503	-0.45320001	698.40308	388.34021	310.06287	671.13745	27.265648	777.84546	621.36597	78.277336	156.47945	0.55604023	0.44395977	0.96096003	0.039039988	1.1137486	0.88969541	466.21634	0.99312115	0.2434147	3.3260896	2.4678681	1.6409953	437.48438
0	[S+2]1([O-])([O-])Cc2ccccc2C1	151.5	5	0.40000001	0.66666669	3	2.1780157	6.6207247	139	13	6	19	30.710623	1.6163486	8	0	0	6	20	0	0	0	14	0	6.7648559	4.7236147	5.2665076	2.534457	0	168.216	11	0	8	0	0	0	0	2	0	1	12	7.8973413	5.3973413	5.1734333	3.4663265	0	0.71860999	4.5849624	60	2.0605192	1.3298379	-1.3298379	0.14611612	0.35956329	0	21.478622	17.061544	21.35475	0	0	0	24.509808	24.509808	0	6.5127993	0	0	32.016521	0.78285617	0.59377813	0.21714383	0.21714383	0.40622187	0	115.42733	87.548935	32.016521	32.016521	59.894917	0	1.3279999	-1.33	1.3279999	-1.33	0.14608434	0.35939848	0.78285617	0.59377813	0.21714383	0.21714383	0.40622187	0	115.42733	87.548935	32.016521	32.016521	59.894917	0	0.14608434	0.35939848	7.6388888	2.5	1.4512472	7.033392	2.281152	1.3135973	1.4585669	23.918344	15.221656	4.3938417	2	0	0	0	8	32.016521	0	0	0	103.22017	6.5127993	0	1.6478	0	48.171688	6.8792672	0	6.37115	0	0	70.572739	0	34.467129	4.3179798	48.171688	0	0	6.37115	0	105.03986	0	6.8792672	34.139999	0.82896656	147.44385	202.92255	1.056	4.3783531	-85.369019	-411.66397	-37.584751	-9.9163904	9.9163904	-0.78061002	9.4594536	1.8041729	-11.412412	2.446943	0.0000417	-24.39077	-0.093629576	1.3052782	0.2234112	3.9966471	13.859354	7.4790196	-86.858284	-406.09369	78.46035	-10.31045	10.31045	-1.53212	2.2139888	886.8316	2.2960796	5.0816193	-79.951706	-396.2077	-40.780861	-10.01323	10.01323	-0.32657	334.22357	180.25024	153.97334	259.55157	74.671997	239.37233	204.78455	26.276907	34.587788	0.5393104	0.46068963	0.77658069	0.22341929	0.71620417	0.61271721	165.59227	1.0924225	0.082083642	2.0385013	1.4607217	0.58403558	153.98438
0	[S+2]([O-])([O-])(Cc1ccccc1)Cc1ccccc1	151.5	10	0.5	1	5	3.0740228	7.8580427	556	20	12	31	44.974148	1.450779	14	4	0.125	12	32	0	4	0.125	20	0	10.228958	8.1877165	7.2605247	4.5284739	0	246.33	17	0	14	0	0	0	0	2	0	1	18	12.139982	9.6399822	8.1565962	6.4494896	0	0.54234898	5.1699252	84	1.7631269	1.6755533	-1.6755533	0.11562123	0.28537503	4.4170794	42.653858	17.061544	21.35475	0	0	0	49.019615	73.529427	0	6.5127993	0	0	32.016521	0.87015009	0.65328807	0.12984993	0.12984993	0.34671193	0	214.54907	161.07837	32.016521	32.016521	85.487236	0	1.674	-1.674	1.674	-1.674	0.11589009	0.28554362	0.87015009	0.65328807	0.12984993	0.12984993	0.34671193	0	214.54907	161.07837	32.016521	32.016521	85.487236	0	0.11589009	0.28554362	13.432098	6.25	4.6390533	10.981066	5.0402684	3.7006025	3.2557364	38.479103	21.780897	7.1228633	2	0	0	0	14	32.016521	0	0	0	198.07114	6.5127993	0	3.3343999	0	48.171688	6.8792672	0	6.37115	0	0	176.43184	0	34.467129	6.9621801	48.171688	0	0	6.37115	0	210.89897	0	6.8792672	34.139999	0.74242187	246.5656	331.79251	3.026	4.1677165	-122.24059	-773.42584	-14.27828	-9.6845303	9.6845303	-0.85206997	33.881107	5.6501203	-10.729511	20.974136	0.056642856	-18.358751	0.65149862	2.9523067	0.27126873	3.5964015	31.70365	7.4610562	-123.76665	-757.30408	109.13622	-9.6683397	9.6683397	-1.8101799	2.1070087	2085.644	2.9097886	4.9824023	-114.7566	-749.57568	-12.74613	-9.7135201	9.7135201	-0.51883	438.14761	245.73419	192.41344	382.01801	56.12962	411.35904	322.1001	53.320763	89.258957	0.56084794	0.43915206	0.87189335	0.12810664	0.93885946	0.73514056	264.6167	1.0261745	0.14079072	2.5624442	1.7451034	0.96148258	240.04688
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(OC)cc1)c1ccc(OC)cc1	151.8	15	0.46666667	0.875	8	3.5332818	8.8394098	1447	37	17	40	69.390259	1.7347564	16	6	0.13953489	17	43	0	6	0.13953489	26	0	14.079035	10.196153	8.3323431	4.1814094	0	340.40698	24	0	17	0	0	0	4	2	0	1	27	16.518297	11.698306	11.779519	5.932653	0	0.44886449	5.7548876	130	1.3112422	1.7890111	-1.7890111	0.11641101	0.19447178	52.203854	80.897827	13.741035	11.190562	13.166624	0	0	75.737961	44.270424	18.842079	0	3.8753545	0	5.0075121	0.93086487	0.46321085	0.027851807	0.069135129	0.53678918	0.041283324	296.88376	147.73334	8.8828669	22.049492	171.19991	13.166624	1.789	-1.79	1.789	-1.79	0.11626607	0.19441341	0.93086487	0.46321085	0.027851807	0.069135129	0.53678918	0.041283324	296.88376	147.73334	8.8828669	22.049492	171.19991	13.166624	0.11626607	0.19441341	17.415638	7.7091413	3.6183696	13.629498	5.9643822	2.7764008	3.3871474	49.492687	26.243313	9.4342318	2	0	0	1	14	18.842079	0	0	9.4210396	230.63812	46.281738	0	3.1777999	21.999775	52.990814	0	0	3.185575	71.460815	0	146.65897	2.3471277	42.706398	9.3074703	0	57.10236	0.69307917	16.019558	23.401724	141.14548	0	102.98727	61.200001	0.78548282	318.93323	433.37296	3.5220001	5.0432224	-175.83615	-1207.5219	107.37639	-8.3807096	8.3807096	-0.61957997	75.5952	21.363495	1.3831779	43.586796	0.013353307	-3.2680337	-0.47366717	5.8959107	0.2062915	5.2093115	42.203617	4.7257466	-177.74117	-1205.4517	46.972389	-8.7708797	8.7708797	-0.53820997	0.2812399	6402.2485	4.3367763	5.7213736	-159.53502	-1177.3607	80.054047	-8.7799397	8.7799397	-0.88217998	588.39032	362.41403	225.9763	558.28278	30.107521	648.3587	404.49759	136.43771	243.8611	0.61594152	0.38405851	0.94883072	0.051169302	1.1019194	0.68746471	348.27713	1.0816228	0.055244967	4.3897672	1.8401386	1.0317818	314.71875
0	O=C(C)C1CCC2(C)C3CCC4(C)C(CCC4O)C3CCC2(C)C1	152	11	0.45454547	0.83333331	6	3.1247237	8.8896847	1171	53	0	60	68.188637	1.1364774	36	6	0.095238097	0	63	1	6	0.095238097	62	0	16.106174	15.250712	10.397393	9.93507	1	332.52798	24	0	22	0	0	0	0	2	0	0	27	17.328062	15.328063	11.21178	10.057079	0	0.44886449	5.7548876	144	1.6249919	1.4073614	-1.4073614	0.14907332	0.27799445	145.02312	9.1703148	8.458519	0	10.324173	0	0	97.059494	56.243034	0	0	0	13.566921	7.7675405	0.90892565	0.50238895	0.061374154	0.091074333	0.49761105	0.029700181	315.9545	174.63699	21.334461	31.658634	172.97614	10.324173	1.414	-1.408	1.414	-1.408	0.14851485	0.27769887	0.90892565	0.50238895	0.061374154	0.091074333	0.49761105	0.029700181	315.9545	174.63699	21.334461	31.658634	172.97614	10.324173	0.14851485	0.27769887	17.415638	5.4972839	2.2642014	16.752226	5.2786188	2.171402	3.6845257	64.328545	40.313454	9.6761999	2	0	0	1	21	13.566921	0	0	0	277.20294	8.458519	13.566921	4.9853001	25.385227	5.6876111	30.330866	0	17.643185	0	0	0	169.81564	133.30406	9.6521797	23.862217	25.385227	17.643185	6.4686494	0	169.81564	5.6876111	133.30406	37.299999	0.65787894	347.61313	505.45471	4.8319998	2.727366	-171.52368	-1520.8536	-126.67314	-9.2992401	9.2992401	0.94919002	366.32047	179.30817	-1.1407632	101.24111	0.048046727	-2.5657551	3.8641367	49.203548	0.24084415	32.735256	102.36591	2.6996768	-172.09943	-1484.8502	-87.896812	-9.65588	9.65588	0.72881001	0.51414698	4803.8901	3.8008649	2.5929868	-162.67828	-1503.4661	-127.95228	-9.4618597	9.4618597	0.84751999	555.6626	421.27435	134.38828	487.25848	68.404121	595.68195	189.21869	286.88608	406.46323	0.75814772	0.24185228	0.87689632	0.12310369	1.0720209	0.34052801	369.34229	0.93059564	0.14943431	3.3765159	1.6358786	1.3052508	357.32812
0	OC1CCC2(C)C(CCC3C4CCC(O)(CCc5ccccc5)C4(C)CCC32)C1	152	15	0.46666667	0.875	8	3.5376384	9.4097576	2168	59	6	69	78.229103	1.1337551	40	7	0.09589041	6	73	0	7	0.09589041	67	0	18.446104	17.551678	12.300686	11.818881	0	396.61499	29	0	27	0	0	0	0	2	0	0	33	20.277811	18.277811	13.856739	12.779388	0	0.39679351	6.044394	170	1.3125418	1.8014228	-1.8014228	0.11667597	0.21748178	136.49236	30.497244	0	0	20.648346	0	0	97.922989	98.769875	0	0	0	0	15.535081	0.90951109	0.53074783	0.038850728	0.090488903	0.4692522	0.051638179	363.68246	212.22794	15.535081	36.183426	187.63794	20.648346	1.8049999	-1.802	1.8049999	-1.802	0.11634349	0.21753608	0.90951109	0.53074783	0.038850728	0.090488903	0.4692522	0.051638179	363.68246	212.22794	15.535081	36.183426	187.63794	20.648346	0.11634349	0.21753608	20.877869	7.5488167	3.2770083	19.200184	6.9206486	2.9974442	4.5819902	75.795723	43.728279	11.780087	2	0	0	2	27	0	0	0	0	331.25403	0	27.133842	5.75387	50.770454	0	6.4686494	0	20.82876	18.868406	0	88.215919	188.68405	66.652031	11.74466	0	50.770454	17.643185	9.6542244	0	295.76837	0	66.652031	40.459999	0.65736264	399.86588	603.34277	6.618	2.1441338	-201.71121	-1909.0582	-135.64198	-9.3338699	9.3338699	0.49272001	112.39983	19.765558	-1.1339606	61.249714	0.012434021	-2.1271968	0.39733034	12.344171	1.5666149	18.630615	62.383675	2.4291117	-202.24156	-1874.9216	-62.038479	-9.3275995	9.3275995	0.18649	0.51666218	9508.9873	4.8964639	2.2113807	-191.03857	-1879.385	-115.81259	-9.4619198	9.4619198	0.33739001	668.66968	481.6611	187.00861	598.26898	70.400742	869.39825	336.9895	294.6525	532.40875	0.72032738	0.27967262	0.89471525	0.10528478	1.3001909	0.50397009	445.80069	0.92897671	0.068424866	4.5222931	1.6187201	1.1829481	426.9375
0	O=C1C(CC=Cc2ccccc2)(C2CCC1(C)C2(C)C)C1(CC=Cc2ccccc2)C(=O)C2(C)CCC1C2(C)C	152	15	0.46666667	0.875	8	3.5096726	10.411755	4528	87	12	86	97.153671	1.1296939	46	13	0.14285715	12	91	4	15	0.16483517	75	0	25.296741	24.480246	15.42554	15.017291	0	534.784	40	0	38	0	0	0	0	2	0	0	45	28.606237	26.606237	18.894302	17.739601	0	0.31237534	6.4918532	238	1.4056934	2.1492345	-2.1492345	0.06854213	0.13780148	136.49236	59.715405	16.917038	0	0	0	0	56.624958	284.05472	0	0	0	27.133842	0	0.95329309	0.63313699	0.046706922	0.046706922	0.36686304	0	553.8045	367.81351	27.133842	27.133842	213.1248	0	2.154	-2.148	2.154	-2.148	0.068245128	0.1378026	0.95329309	0.63313699	0.046706922	0.046706922	0.36686304	0	553.8045	367.81351	27.133842	27.133842	213.1248	0	0.068245128	0.1378026	30.044445	10.284149	3.9029877	24.311306	8.2741575	3.1276414	5.0288897	99.156479	52.203522	16.297581	2	0	0	0	36	27.133842	0	0	0	501.45474	16.917038	0	9.2166004	0	11.375222	47.724434	0	15.192742	0	0	211.71822	148.4968	199.95609	16.429001	47.724434	0	8.8215923	6.37115	0	324.92865	46.661591	199.95609	34.139999	0.65700507	580.93829	813.97235	7.9499998	3.8786232	-266.06192	-3142.584	65.274017	-8.9669504	8.9669504	0.02905	462.56271	238.32045	1.092696	127.187	0.69632745	-3.944314	2.1717505	64.6623	8.487566	29.56146	126.087	4.7374392	-266.43066	-3054.363	209.50261	-6.8438001	6.8438001	-2.6810801	0.85964173	10017.472	4.3280263	4.0335984	-251.32961	-3102.3342	38.500931	-9.1229801	9.1229801	-0.072389998	777.82404	505.87006	271.95398	759.65485	18.169163	1089.644	584.1571	233.91608	505.48697	0.65036571	0.34963432	0.97664106	0.023358962	1.4008877	0.75101453	566.18622	0.92326009	0.35829192	3.2516961	2.6571138	1.9463837	579.23438
0	O=C1C(=CC(=O)N)C2CCC1(C)C2(C)C	152	6	0.5	1	3	2.4629424	7.5438204	319	27	0	32	45.49358	1.4216744	17	5	0.15151516	0	33	3	6	0.18181819	30	0	9.4627609	8.0689144	5.3634257	4.666502	1	207.27299	15	0	12	0	0	0	1	2	0	0	16	11.430721	8.4307213	6.8043661	5.0723152	0	0.59002918	5	86	2.269922	1.2013347	-1.2013347	0.20202194	0.30493727	74.178848	4.2653861	0	25.696545	12.949531	0	0	17.402626	56.243034	0	0	0	27.133842	6.6511192	0.79184794	0.47848821	0.15047577	0.20815206	0.52151179	0.057676274	177.78644	107.43062	33.784962	46.734493	117.09031	12.949531	1.206	-1.201	1.206	-1.201	0.20149253	0.30474603	0.79184794	0.47848821	0.15047577	0.20815206	0.52151179	0.057676274	177.78644	107.43062	33.784962	46.734493	117.09031	12.949531	0.20149253	0.30474603	11.484375	3.2455418	1.3254437	9.5367451	2.6564717	1.072103	1.6889396	35.159481	19.840519	5.7572217	2	0	0	1	10	27.133842	0	0	17.742489	140.06792	21.408051	0	1.4233	32.897186	10.946395	47.724434	0	4.4107962	3.185575	0	17.643185	37.736813	99.978043	5.68964	47.724434	0	4.4107962	3.185575	32.897186	55.379993	10.946395	99.978043	60.16	0.71379584	224.52094	290.38135	0.80299997	5.4614596	-113.39288	-673.42175	14.42687	-10.46707	10.46707	-0.55204999	314.03094	219.10965	-3.2892735	44.445011	0.1536099	-6.0810347	-5.7999539	43.990284	0.2488557	12.530349	47.654686	3.5244277	-113.84834	-710.85767	-19.658991	-10.40635	10.40635	-0.46305001	0.83072823	1393.5651	2.5929389	5.3224773	-105.39896	-690.83575	3.23195	-9.3643398	9.3643398	-0.88502997	402.32428	267.07254	135.25174	315.55511	86.769142	322.08948	162.43735	131.82079	159.65213	0.66382408	0.33617595	0.78433031	0.21566968	0.8005718	0.40374732	240.24141	0.98262751	0.40262973	2.0680196	1.4345078	1.3122228	210.9375
0	O=C1c2ccccc2CC2C=CC=CC12	152	7	0.42857143	0.75	4	2.553652	7.5372267	326	25	6	27	32.059444	1.1873868	12	0	0	6	29	3	0	0	20	0	8.3888578	7.9806094	5.3319511	5.1278272	0	196.24899	15	0	14	0	0	0	0	1	0	0	17	10.250712	9.2507124	7.3601732	6.7828231	0	0.61261392	5.0874629	82	1.7758961	0.86775625	-0.86775625	0.19676353	0.33581087	19.270084	34.123089	0	8.458519	0	0	0	10.909853	98.03923	0	0	0	13.566921	0	0.92641377	0.66451991	0.073586218	0.073586218	0.33548009	0	170.80078	122.51601	13.566921	13.566921	61.851692	0	0.86799997	-0.86699998	0.86799997	-0.86699998	0.1970046	0.33564013	0.92641377	0.66451991	0.073586218	0.073586218	0.33548009	0	170.80078	122.51601	13.566921	13.566921	61.851692	0	0.1970046	0.33564013	10.173011	4.1076388	1.7439446	7.1293564	2.79775	1.1601938	1.3297437	33.443516	14.076484	6.0291862	1	0	0	0	13	13.566921	0	0	0	151.11061	8.458519	0	2.7837701	0	5.6876111	0	0	39.054958	18.868406	0	141.14548	0	0	5.97365	23.862217	0	8.8215923	6.37115	0	160.01389	5.6876111	0	17.07	0.6864574	184.36769	285.88663	2.365	3.0128653	-98.739388	-588.88098	16.776171	-9.04741	9.04741	-0.37542999	39.090622	3.7273347	0.7012704	35.142876	0.1143159	-3.9012072	0.52341324	3.5998943	0.051767699	-4.0172124	34.441605	2.6906695	-98.884102	-584.48181	19.94446	-9.0826502	9.0826502	-0.46755999	0.54166061	1495.3771	2.7603974	2.8255272	-92.632545	-577.26947	16.561411	-9.2024097	9.2024097	-0.44498	390.61234	230.03574	160.57658	366.41702	24.195305	199.67102	139.21991	69.459145	60.451111	0.58891058	0.41108942	0.93805802	0.061941992	0.51117438	0.35641453	220.35454	0.94741917	0.034347784	2.7140279	1.5332901	0.50299501	207.14062
0	Brc1cc(Br)c(N)c(c1)C(O)c1ccccc1	152	8	0.5	1	4	2.8317878	7.8933635	500	26	12	28	46.446472	1.6588026	11	4	0.13793103	12	29	0	4	0.13793103	17	0	12.071288	7.1188021	6.6535692	4.1427345	0	357.04498	17	2	13	0	0	0	1	1	0	0	18	12.413849	8.4138489	8.0922241	5.7828231	0	0.54234898	5.1699252	86	1.9950045	1.1657977	-1.1657977	0.18072672	0.32808095	13.412506	34.123089	22.142954	0	10.324173	0	0	70.343193	104.89937	0	0	0	0	14.418659	0.90824568	0.70332438	0.053468995	0.091754317	0.29667562	0.038285326	244.92111	189.66122	14.418659	24.742832	80.002724	10.324173	1.166	-1.165	1.166	-1.165	0.18096055	0.32789698	0.90824568	0.70332438	0.053468995	0.091754317	0.29667562	0.038285326	244.92111	189.66122	14.418659	24.742832	80.002724	10.324173	0.18096055	0.32789698	13.432098	5.7600002	3.0625	13.429194	5.7586732	3.0617602	4.5490789	38.216724	13.945277	7.6094794	1	0	0	2	14	0	0	0	17.742489	215.28917	6.6995511	13.566921	4.1176	58.282413	0	0	0	6.37115	0	0	129.6125	6.4686494	94.664932	7.8317199	0	25.385227	0	12.839799	8.8669567	156.39948	0	91.908188	46.25	1.0217584	269.66394	349.44168	4.2870002	4.5424724	-132.2431	-757.00031	11.18935	-8.6744099	8.6744099	-0.11685	57.359367	5.6658144	0.42472816	37.376095	0.025912415	-1.5591496	0.36302942	4.4937978	0.64289606	9.43472	36.951366	3.376435	-131.89262	-752.22516	17.29199	-9.0961599	9.0961599	-0.34852001	0.37288809	4282.7329	3.463371	3.9136758	-124.53552	-745.22083	22.047211	-8.8101397	8.8101397	-0.31389999	475.54276	187.26259	288.28015	431.63507	43.907688	218.34819	335.84641	101.01757	117.49821	0.39378709	0.60621291	0.90766829	0.092331737	0.45915574	0.70623803	284.66061	1.3584733	0.19580494	2.6571434	1.4917977	1.1757821	262.82812
0	O=C(O)c1c(C)cc(C)cc1C	152	6	0.5	1	3	2.2966437	6.8894229	184	17	6	24	31.800268	1.3250113	12	5	0.20833333	6	24	1	5	0.20833333	17	0	7.5101624	6.6547008	3.8324316	3.4047005	0	164.20399	12	0	10	0	0	0	0	2	0	0	12	9.3009653	7.3009648	5.5197444	4.3650441	0	0.65002245	4.5849624	58	2.6456125	0.93890208	-0.93890208	0.31073096	0.34878668	38.388474	10.739311	0	0	10.324173	14.708499	0	62.868652	24.509808	0	0	0	13.566921	7.7675405	0.74645227	0.59447098	0.11666247	0.25354776	0.40552899	0.13688527	136.50624	108.71292	21.334461	46.367134	74.160461	25.032671	0.94099998	-0.93800002	0.94099998	-0.93800002	0.31030819	0.34861407	0.74645227	0.59447098	0.11666247	0.25354776	0.40552899	0.13688527	136.50624	108.71292	21.334461	46.367134	74.160461	25.032671	0.31030819	0.34861407	10.083333	3.8062284	2.25	7.4624853	2.7311373	1.5754148	1.6984227	27.205517	14.076484	4.7999015	2	0	0	2	9	0	0	0	0	128.6765	14.708499	27.133842	2.31006	0	7.7454643	0	25.385227	36.604515	0	0	35.286369	0	99.978043	4.76123	23.862217	0	25.385227	12.7423	0	35.286369	7.7454643	99.978043	37.299999	0.69493246	182.87338	236.2877	2.5469999	4.770853	-90.504257	-470.96008	-82.737701	-9.7077398	9.7077398	-0.23012	35.839527	2.905154	-0.26461497	22.852875	0.005080032	-3.445339	0.29803106	2.2684116	0.14955941	7.5099735	23.117491	4.6170578	-90.785316	-468.18311	-82.210007	-9.7544298	9.7544298	-0.55083001	0.64286387	969.91406	2.4303832	4.5481191	-84.913094	-462.32919	-90.004738	-9.7897301	9.7897301	-0.29657	363.33722	204.38249	158.95473	286.06589	77.271332	192.32391	149.09953	45.427753	43.22438	0.5625146	0.4374854	0.7873289	0.21267112	0.5293262	0.41036132	198.75424	0.96581709	0.10114805	2.1101913	1.8328638	0.67112064	170.01562
0	S(C)c1[nH0][nH0]([S+2]([O-])([O-])c2ccc(C)cc2)c(N)c1C(=O)OCC	152	12	0.5	1	6	3.218133	8.7704802	1150	39	11	40	75.332397	1.88331	17	10	0.24390244	11	41	1	10	0.24390244	29	0	14.570768	9.0165081	9.4084988	3.7784741	0	355.439	23	0	14	0	0	0	3	4	0	2	24	17.198307	9.9996357	10.822934	4.9174504	0	0.43892586	5.5849624	118	2.1256289	1.8254656	-1.8254656	0.16840799	0.22160712	74.088844	42.752148	8.6756124	10.105608	0	14.708499	4.1846013	102.17547	0	51.777142	9.4210396	0	13.566921	9.1548758	0.8778227	0.54635811	0.066708982	0.12217728	0.45364192	0.055468302	298.99585	186.09544	22.721796	41.614899	154.51532	18.893101	1.822	-1.824	1.822	-1.824	0.16849616	0.22203948	0.8778227	0.54635811	0.066708982	0.12217728	0.45364192	0.055468302	298.99585	186.09544	22.721796	41.614899	154.51532	18.893101	0.16849616	0.22203948	19.326389	7.9200001	3.9837031	17.298033	7.0512724	3.5325246	5.3031802	48.283482	31.534519	9.0533333	4	0	0	1	12	55.004482	0	0	17.742489	203.85616	47.18404	0	1.68132	32.897186	72.750977	17.640631	20.926258	30.233366	34.363815	0	70.572739	0	101.19949	8.8140697	83.033791	16.833824	2.6726406	6.37115	2.3279202	103.46992	28.671722	137.20349	104.28	0.84912467	340.61075	418.5946	2.401	5.2784967	-187.16687	-1307.0813	-68.986931	-8.3782701	8.3782701	-1.23022	38.96751	10.002251	-1.3182639	29.835495	0.23066719	-10.162135	0.60650188	2.1744971	5.3812299	-3.8819025	31.153759	6.0565848	-190.44511	-1297.4709	40.973259	-9.2655602	9.2655602	-2.4391401	2.0800729	4675.0039	3.6266735	5.6658983	-171.41388	-1266.6569	-77.974533	-8.6660404	8.6660404	-1.21065	581.86322	335.87527	245.98793	536.64648	45.216694	611.96472	448.68198	89.887344	163.28276	0.57724094	0.42275906	0.92228985	0.077710181	1.051733	0.7711125	354.94214	1.1767068	0.1619596	3.3654823	2.3395307	1.3544116	302.0625
0	O=C(OC1CCC2C3CCC4CC(CCC4(C)C3CCC21C)CC(=O)O)C	152	14	0.5	1	7	3.4660199	9.2007751	1788	52	0	63	78.409409	1.2445939	36	8	0.12121212	0	66	2	8	0.12121212	64	0	17.207129	15.53517	11.127943	10.056262	1	376.53699	27	0	23	0	0	0	0	4	0	0	30	19.396976	15.68987	12.736855	10.188307	0	0.41024774	5.9068904	154	1.4937431	1.8880646	-1.8880646	0.13762937	0.17544982	172.47212	9.1703148	0	0	10.324173	29.416998	0	78.311821	37.495354	0	0	0	27.133842	10.271297	0.79405457	0.40900689	0.099854633	0.20594542	0.59099311	0.10609078	297.44962	153.21231	37.40514	77.146309	221.38361	39.741173	1.893	-1.886	1.893	-1.886	0.13734813	0.17550372	0.79405457	0.40900689	0.099854633	0.20594542	0.59099311	0.10609078	297.44962	153.21231	37.40514	77.146309	221.38361	39.741173	0.13734813	0.17550372	20.280001	7.3562698	3.4380164	18.924694	6.8456969	3.192843	4.7982488	67.692551	43.18745	10.469304	3	0	0	2	21	13.566921	0	0	0	265.81152	31.920755	27.133842	5.0517001	0	15.490929	65.19297	25.385227	22.05398	0	0	0	188.68405	99.978043	10.30238	58.724319	0	47.439205	6.4686494	0	188.68405	15.490929	99.978043	63.599998	0.69507152	374.59592	541.72406	5.276	4.4821453	-204.9119	-1802.4364	-227.25729	-10.32596	10.32596	1.08503	101.13709	28.540207	-2.9007823	48.085541	0.009564024	-6.4281025	0.46416494	10.382788	0.093238629	13.654825	50.986324	4.29319	-205.57713	-1772.9794	-161.75656	-11.04124	11.04124	0.92054999	0.72289354	7467.8423	4.4534211	4.3064556	-193.3158	-1779.9467	-220.87291	-10.51054	10.51054	1.02177	613.32831	456.57764	156.75067	470.4361	142.89223	864.30145	295.63177	299.82697	568.66974	0.74442619	0.25557384	0.76702166	0.23297836	1.4091988	0.48201224	409.87241	0.97014362	0.11231735	3.890156	1.505863	1.3037384	388.125
0	O=C(N(C)c1cccc(N(C)C(=O)C)c1)C	152	8	0.5	1	4	2.8578939	7.7067719	445	23	6	32	48.98045	1.5306391	16	8	0.25	6	32	2	8	0.25	24	0	10.020325	8.3094015	5.0184698	2.8213673	0	220.27199	16	0	12	0	0	0	2	2	0	0	16	12.292529	9.1378279	7.430428	3.7876937	0	0.54356444	5	76	2.5478518	1.3250389	-1.3250389	0.16939855	0.23800638	148.55647	17.061544	0	0	25.899061	0	0	36.764713	12.254904	0	0	0	27.133842	0	0.80187243	0.28450444	0.1013703	0.19812754	0.71549553	0.096757241	214.63763	76.153458	27.133842	53.032902	191.51707	25.899061	1.324	-1.324	1.324	-1.324	0.1691843	0.23791541	0.80187243	0.28450444	0.1013703	0.19812754	0.71549553	0.096757241	214.63763	76.153458	27.133842	53.032902	191.51707	25.899061	0.1691843	0.23791541	14.0625	6.0743804	3.7692308	10.59404	4.4817791	2.7376513	2.9675093	35.59269	23.367311	6.3224945	2	0	0	0	8	27.133842	0	0	0	189.84979	39.298164	0	1.652	6.2486277	10.517568	47.724434	0	0	65.794373	0	70.572739	0	72.165527	6.461	47.724434	0	6.2486277	0	5.513495	70.572739	10.517568	132.44641	40.619999	0.70237905	267.67053	313.60846	0.91900003	2.9764023	-121.86756	-729.33179	-26.603559	-8.60005	8.60005	0.19306999	74.057411	15.859097	-4.0724864	47.684193	0.000157332	-0.47251624	3.3257153	7.8096266	5.8271108	-0.6213789	51.75668	2.5738971	-122.19017	-723.87903	-8.3694801	-8.6423702	8.6423702	0.052650001	0.39685348	2431.5352	3.3224669	2.9419827	-111.88548	-712.47919	-52.199261	-8.5608196	8.5608196	0.081649996	440.33252	333.51254	106.81997	360.84622	79.486298	441.57062	141.42964	226.6926	300.14099	0.75741071	0.24258932	0.81948572	0.18051426	1.0028118	0.32118827	250.92107	0.92575568	0.019775556	3.21837	1.6747224	0.45258516	237.9375
0	s1cccc1c1[nH0]([nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)OCC)c1ccc(F)cc1	152	12	0.5	1	6	3.2491417	9.683486	2357	52	22	48	88.483833	1.8434132	17	8	0.15686275	22	51	1	8	0.15686275	28	0	17.990185	12.63531	11.69545	6.3944993	0	456.51801	31	0	22	0	1	0	2	4	0	2	34	22.009861	14.811191	14.929889	8.8981781	0	0.36875206	6.0874629	166	1.6677642	2.7621937	-2.7621937	0.11732389	0.16879846	41.57135	77.100861	9.0208454	26.460169	0	10.884152	18.893101	71.951897	67.787315	23.652004	0	11.908636	13.566921	34.520279	0.77959925	0.54843467	0.147295	0.22040075	0.45156536	0.073105745	317.54443	223.38705	59.995834	89.773087	183.93048	29.777252	2.7639999	-2.7609999	2.7639999	-2.7609999	0.11722142	0.16877943	0.77959925	0.54843467	0.147295	0.22040075	0.45156536	0.073105745	317.54443	223.38705	59.995834	89.773087	183.93048	29.777252	0.11722142	0.16877943	24.134949	10.508121	5.0865054	19.011143	8.2073383	3.9481764	5.0332541	61.82048	33.397518	12.089674	4	0	0	0	20	55.004482	0	0	0	296.38882	43.823708	0	5.0207	0	74.356728	17.879154	20.926258	26.618963	3.1014678	0	225.88396	0	79.563812	11.53323	83.033791	33.399693	3.1014678	2.7567475	15.992914	209.89104	28.671722	71.482971	78.260002	0.83667016	407.31754	545.63672	4.2319999	7.199121	-243.50627	-1933.2163	-13.85534	-9.5374603	9.5374603	-1.10966	63.101021	15.156005	-4.3929405	38.558094	0.072665118	-13.550776	-0.070569932	4.6007218	1.0622088	4.7841029	42.951035	9.7517157	-246.4709	-1911.1394	71.784569	-10.01141	10.01141	-1.3727601	1.6761299	7281.7554	3.9938254	8.0525599	-224.44275	-1879.7603	-30.30777	-9.6901999	9.6901999	-1.31257	656.90942	403.50247	253.40695	535.78693	121.12252	1115.2809	699.65662	150.09552	415.62424	0.61424369	0.38575631	0.81561762	0.18438238	1.6977695	1.0650731	427.53116	1.1585832	0.10393189	3.4162128	2.7835255	1.1013347	394.03125
0	O=[N+]([O-])c1ccc2[nH0](c3ccc(C)cc3)c([nH0]c2c1)C	152	11	0.45454547	0.83333331	6	3.1387601	8.3394604	798	32	15	33	53.001041	1.6060922	13	4	0.11428571	16	35	1	4	0.11428571	18	0	11.199589	9.0414515	6.2661901	4.559401	0	267.28799	20	0	15	0	0	0	3	2	0	0	22	14.275657	10.413849	9.5585508	6.2540202	0	0.49991596	5.4594316	108	1.65985	1.3589623	-1.3589623	0.20109388	0.21797295	56.801674	47.28484	11.190562	0	0	6.6995511	0	74.260063	26.718348	0	0	5.6825762	33.931049	0	0.82361501	0.53544867	0.15086958	0.176385	0.46455136	0.025515426	216.25549	140.59204	39.613625	46.313175	121.97663	6.6995511	1.3609999	-1.359	1.3609999	-1.359	0.20058781	0.21780722	0.82361501	0.53544867	0.15086958	0.176385	0.46455136	0.025515426	216.25549	140.59204	39.613625	46.313175	121.97663	6.6995511	0.20058781	0.21780722	14.917356	6.0117188	2.9789076	10.073756	3.9674389	1.9329711	1.9983506	39.972309	18.767691	7.5829229	1	0	0	0	11	5.6825762	0	0	0	175.71294	71.919815	0	3.55054	0	25.770239	0	50.935009	5.513495	0	0	130.54732	0	69.408775	7.71984	7.0856161	18.684622	50.935009	5.513495	9.8017693	123.50229	0	66.652031	63.639999	0.75400263	262.56866	354.49213	3.934	9.3393707	-145.53474	-917.5025	94.226189	-9.2959604	9.2959604	-0.92333001	59.704861	6.9513178	-6.1096158	36.293182	0.10638814	-4.5856838	1.0938575	4.3848348	0.16007775	10.875278	42.402798	8.9922791	-145.8284	-913.96643	74.43676	-9.4879303	9.4879303	-0.82659	1.2730551	3596.0024	3.6679235	9.5826626	-132.18175	-893.4621	49.097012	-9.2722702	9.2722702	-1.02558	486.63864	279.34869	207.28995	383.64801	102.99062	380.19357	281.70703	72.058731	98.486519	0.57403719	0.42596278	0.78836328	0.21163675	0.78126466	0.57888341	279.9491	1.0335588	0.036563799	3.3703279	1.8473334	0.64446276	258.60938
0	O=C(c1cccc2ccccc21)C(=NN)c1ccccc1	152	10	0.5	1	5	3.0625498	8.5130816	888	34	16	35	49.163288	1.4046654	14	4	0.10810811	17	37	2	5	0.13513513	18	0	11.361015	9.9282036	6.6679807	5.9820509	0	274.323	21	0	18	0	0	0	2	1	0	0	23	14.656489	11.949383	10.308862	8.6161566	0	0.48250595	5.523562	108	1.6807342	1.4173807	-1.4173807	0.15067637	0.20103034	4.4170794	51.184631	23.937576	0	8.458519	0	0	4.4170794	147.05885	0	9.4210396	10.389583	13.566921	0	0.88119894	0.67748803	0.087800592	0.11880106	0.322512	0.031000476	240.43625	184.85347	23.956503	32.415024	87.99781	8.458519	1.4170001	-1.415	1.4170001	-1.415	0.15102328	0.20141342	0.88119894	0.67748803	0.087800592	0.11880106	0.322512	0.031000476	240.43625	184.85347	23.956503	32.415024	87.99781	8.458519	0.15102328	0.20141342	15.879017	7.5130072	3.5045972	10.388804	4.8002605	2.1985104	2.3747127	44.017101	15.602898	8.4473448	2	0	0	1	16	22.987961	0	0	21.480953	198.53609	15.158071	0	3.3855	32.774666	8.4443588	0	0	30.233366	16.663008	0	216.86414	0	0	8.5444899	23.862217	16.663008	0	6.37115	37.920593	211.71822	8.4443588	0	55.450001	0.70482105	272.85129	389.20941	3.973	1.3429806	-140.02396	-967.60468	80.998329	-8.8540401	8.8540401	-0.72241998	89.475388	8.5026045	3.6787713	56.095848	0.23478875	-1.9209275	1.5849551	13.311171	8.171772	9.7460184	52.417076	2.1215472	-140.18793	-958.40149	75.667953	-8.7862597	8.7862597	-0.74826002	0.38567111	2692.4062	3.1328471	1.5968986	-128.51701	-946.93768	79.670151	-9.0200796	9.0200796	-0.86778998	494.84457	261.74411	233.10046	458.74359	36.100994	370.89142	329.83716	28.643648	41.054249	0.52894205	0.47105792	0.92704582	0.072954208	0.74951088	0.666547	295.84842	1.0003802	0.4283475	2.5591838	1.8268048	1.6749414	274.21875
0	S(c1ccccc1NC(=O)c1ccccc1)C(=O)c1ccccc1	152	13	0.46153846	0.85714287	7	3.4422729	8.8744593	1436	34	18	39	59.088764	1.5150965	15	6	0.14634146	18	41	2	6	0.14634146	21	0	13.624146	11.082904	8.2817106	6.1487174	0	333.41098	24	0	20	0	0	0	1	2	0	1	26	16.777811	13.363597	11.737184	8.9494896	0	0.43739632	5.7004399	120	1.5059854	1.6835393	-1.6835393	0.15226617	0.19077076	8.6016808	66.414955	0	8.6190128	10.434581	12.949531	0	68.780235	122.54904	0	0	0	27.133842	0.13689101	0.84443557	0.67133516	0.083750241	0.1555644	0.32866481	0.071814165	274.96494	218.60001	27.270733	50.654846	107.01976	23.384111	1.6849999	-1.682	1.6849999	-1.682	0.15192878	0.19084424	0.84443557	0.67133516	0.083750241	0.1555644	0.32866481	0.071814165	274.96494	218.60001	27.270733	50.654846	107.01976	23.384111	0.15192878	0.19084424	18.781065	9.6297579	5.4970255	13.481812	6.804606	3.8404202	3.8224342	50.805897	21.254105	9.930294	2	0	0	1	18	27.133842	0	0	5.6825762	249.68123	30.083664	0	4.6434002	0	27.322304	0	0	54.095581	1.5507339	0	247.00458	0	34.976288	9.7467699	47.724434	0	1.5507339	6.37115	20.767498	247.00458	9.311554	32.21954	46.169998	0.74305379	325.61978	448.7037	5.0879998	3.6225159	-165.10649	-1164.1221	27.40745	-8.7596102	8.7596102	-0.81417	77.890488	7.3252344	-1.011505	53.779278	0.079568714	-1.954397	1.5534173	4.8228436	1.1075821	10.330149	54.790783	2.4665637	-166.82913	-1149.0941	18.081511	-8.8704796	8.8704796	-0.42998001	0.63550025	4904.1406	3.8352308	3.2907727	-153.26186	-1136.6691	27.246519	-8.8063002	8.8063002	-0.92321002	578.87372	287.83289	291.04086	532.82831	46.045383	484.99838	489.5307	3.2079751	4.5323157	0.49722913	0.5027709	0.92045695	0.079543054	0.83783108	0.84566063	346.80087	1.0412484	0.064347103	3.6016333	2.3154805	0.91361666	320.20312
0	O=C(N)NN=CC(CCC(C)C(=O)O)C(C)C	152	10	0.5	1	5	3.1769426	7.8618021	612	19	0	38	59.619057	1.5689225	21	13	0.35135135	0	37	3	14	0.37837839	34	0	10.511889	7.7236147	5.6562252	4.0038891	0	243.30699	17	0	11	0	0	0	3	3	0	0	16	13.422285	8.0080719	7.8411117	4.1234622	0	0.50210387	5	72	3.9131749	1.9071344	-1.9071344	0.17496145	0.18385257	84.992088	4.2653861	0	25.857038	10.324173	14.708499	17.440542	17.402626	56.243034	0	9.4210396	17.442276	13.566921	14.418659	0.69274199	0.44915244	0.15879297	0.30725801	0.55084759	0.14846502	198.18121	128.49455	45.427856	87.90107	157.58774	42.473213	1.905	-1.9069999	1.905	-1.9069999	0.17532809	0.18405873	0.69274199	0.44915244	0.15879297	0.30725801	0.55084759	0.14846502	198.18121	128.49455	45.427856	87.90107	157.58774	42.473213	0.17532809	0.18405873	17	9	8.6869802	14.339691	7.5050774	7.1781468	6.3306174	39.068653	24.873346	6.5118332	4	0	0	4	9	22.987961	0	0	27.163528	146.76746	32.14904	27.133842	1.4136	50.785416	12.57542	41.076572	25.385227	13.232388	16.663008	0	0	37.736813	123.84026	6.5572901	47.724434	16.663008	56.505844	0	32.897186	37.736813	12.57542	117.1924	104.78	0.73044276	286.08228	333.09521	1.636	7.0337334	-142.25784	-923.96765	-122.4617	-9.7073298	9.7073298	0.67883998	28.502281	12.361813	-7.3332515	15.460727	0.037228506	-4.9198861	0.19797103	3.4451101	7.1741877	-3.0005672	22.793978	6.4319129	-142.78734	-900.86835	-103.83313	-9.9487896	9.9487896	0.52978998	0.98470682	2305.7441	3.0784228	7.8711596	-129.90401	-904.59778	-122.57271	-9.5998001	9.5998001	0.22871999	465.20682	326.16031	139.04652	360.10443	105.1024	621.33539	265.16174	187.11377	356.17365	0.70110816	0.29889184	0.77407384	0.22592619	1.335611	0.56998676	286.28204	1.0135812	0.15848379	2.4805923	2.1050463	0.98752433	240.04688
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1OC)c1ccc([N+](=O)[O-])cc1	152	13	0.46153846	0.85714287	7	3.4852595	8.9733591	1563	40	17	38	70.951004	1.8671316	13	5	0.12195122	17	41	1	5	0.12195122	23	0	13.934497	9.1961527	8.3147087	4.1873927	0	355.37799	25	0	16	0	0	0	5	3	0	1	28	17.38854	10.698306	12.169035	5.9494896	0	0.43513325	5.8073549	136	1.357499	1.9042854	-1.9042854	0.14239639	0.18251525	53.924545	63.671185	13.741035	11.190562	13.166624	6.6995511	0	36.764713	56.52533	18.842079	0	3.8753545	33.931049	2.503756	0.80886436	0.48419616	0.1280355	0.19113563	0.51580381	0.063100122	254.65945	152.44228	40.310158	60.176334	162.39351	19.866175	1.905	-1.904	1.905	-1.904	0.14225721	0.18277311	0.80886436	0.48419616	0.1280355	0.19113563	0.51580381	0.063100122	254.65945	152.44228	40.310158	60.176334	162.39351	19.866175	0.14225721	0.18277311	18.367348	7.9349999	3.7040815	13.877055	5.9198718	2.7373044	3.2860155	47.634308	22.303692	9.3005333	2	0	0	1	14	18.842079	0	0	9.4210396	199.00774	75.950066	0	3.0774	10.999887	60.076431	0	50.935009	3.185575	36.076946	0	146.65897	2.3471277	40.219715	9.3177099	7.0856161	46.102474	51.628086	10.776131	26.158472	141.14548	0	67.603409	97.790001	0.8417601	314.83578	422.18442	3.4990001	9.1793718	-191.23105	-1303.5811	151.61452	-8.8007298	8.8007298	-1.4598401	76.190773	17.463427	-0.11856515	45.794785	0.048652399	-6.3921018	-0.32030699	6.6606231	0.42718488	6.5435944	45.913349	8.4232855	-193.13118	-1298.981	105.70327	-9.4433804	9.4433804	-1.61092	1.2061987	6265.4985	4.1988711	8.6086807	-172.04288	-1268.7738	111.46066	-9.2324696	9.2324696	-1.61613	574.11517	312.41904	261.69617	470.16339	103.95181	595.15826	498.26947	50.722893	96.888802	0.54417485	0.45582515	0.81893563	0.18106437	1.036653	0.86789113	341.77798	1.1602995	0.14213429	3.8283274	1.6035016	1.4433063	306.28125
0	Clc1ccc(N2C(=O)C3ON=C(C(=O)c4ccc(Cl)cc4)C3C2=O)cc1	152	14	0.5	1	7	3.4340425	9.1042566	1643	45	12	36	65.839371	1.8288714	10	3	0.07692308	12	39	4	3	0.07692308	23	0	14.56871	9.7735023	8.401063	5.342093	0	389.194	26	0	18	2	0	0	2	4	0	0	29	18.421921	11.430357	12.469234	7.2659864	0	0.42228913	5.8579812	144	1.4474655	1.9491197	-1.9491197	0.13700379	0.14635828	15.513418	45.088024	6.6995511	4.9049287	21.408051	12.949531	0	98.03923	59.163895	10.885262	0	5.9023595	40.700764	0	0.7479862	0.66828996	0.14506581	0.25201383	0.33171001	0.106948	240.29431	214.69151	46.603123	80.960701	106.56351	34.357582	1.95	-1.949	1.95	-1.949	0.13692307	0.14622883	0.7479862	0.66828996	0.14506581	0.25201383	0.33171001	0.106948	240.29431	214.69151	46.603123	80.960701	106.56351	34.357582	0.13692307	0.14622883	19.322235	7.7879934	3.5603333	15.392922	6.1441789	2.7893538	3.6375718	48.115929	18.54207	9.5827217	4	0	0	0	15	51.586025	0	0	0	207.54694	53.659042	0	3.1731	3.1243138	18.961926	65.411842	0	31.458588	19.399862	0	148.14668	0	81.054039	9.6205502	82.805412	19.399862	7.53511	9.6542244	9.7579603	141.14548	18.961926	78.297287	76.040001	0.89477873	321.255	434.96115	3.2520001	2.3657165	-211.58934	-1385.8572	34.733101	-9.3821096	9.3821096	-1.13155	89.419472	36.677505	-5.3978429	38.205322	0.20893015	-3.2900398	-0.1500086	5.0858593	0.80531341	9.3918619	43.603165	1.5913595	-210.31973	-1374.6359	-12.89808	-9.8475504	9.8475504	-1.13081	0.20934407	8022.9053	4.5402813	2.5513997	-191.42783	-1355.1439	1.12532	-9.2302303	9.2302303	-1.13403	580.86499	203.51385	377.35114	463.32846	117.53654	396.85202	735.4574	173.83728	338.60535	0.35036343	0.64963657	0.79765254	0.20234743	0.6832087	1.2661417	345.27679	1.2316874	0.10058679	3.7030416	1.7127544	1.1744353	315.98438
0	s1cc([nH0]c1C(=NNc1ccc(C)cc1)C#N)c1ccc(OC)cc1	152	16	0.5	1	8	3.6796744	8.9574003	1741	35	17	41	66.949013	1.6329026	16	8	0.18604651	17	43	1	9	0.20930232	24	1	14.670786	11.196153	8.4812956	5.1814094	0	348.42999	25	0	19	0	0	0	4	1	0	1	27	17.648054	13.112519	12.190203	7.3264999	0	0.42433795	5.7548876	126	1.4057391	1.6948836	-1.6948836	0.1069295	0.20527187	44.493366	75.018318	20.299505	35.079182	0	0	0	69.97583	65.459122	0	31.038883	0	5.6825762	2.503756	0.97658038	0.49967071	0.023419596	0.023419596	0.50032926	0	341.3642	174.66017	8.1863317	8.1863317	174.89037	0	1.694	-1.694	1.694	-1.694	0.1068477	0.20543094	0.97658038	0.4933525	0.023419596	0.023419596	0.50664753	0	341.3642	172.45163	8.1863317	8.1863317	177.09891	0	0.1068477	0.20543094	19.753086	9.7962961	5.489603	14.169137	6.9216385	3.8348718	3.922946	52.21069	24.327312	10.171411	3	0	0	1	15	32.846104	0	0	9.4210396	253.7966	39.736542	0	4.4669042	10.999887	37.430504	0	47.661102	4.115149	52.046875	0	162.90381	0	72.603882	10.10537	0	75.507782	0	25.960323	26.587299	156.96149	2.7567475	99.987572	70.300003	0.75177836	349.55054	463.47437	4.0409999	0.64006406	-173.0983	-1180.3607	128.28229	-8.3090401	8.3090401	-0.87029999	77.224739	18.94552	1.1075038	49.856026	0.015495335	-2.9797883	0.87657326	3.8470113	0.59295857	3.6841099	48.74852	1.6967552	-174.82394	-1180.2911	106.54736	-8.5554705	8.5554705	-1.08235	0.60806453	7634.2544	4.6808591	1.9766767	-157.0795	-1151.4481	125.75106	-8.6218901	8.6218901	-1.2922699	630.8028	380.92175	244.29295	615.81702	14.985804	645.28143	413.83228	136.6288	231.44919	0.60386819	0.3872731	0.97624326	0.023756716	1.0229527	0.65604061	371.39542	1.0183824	0.003631003	4.7398949	2.3872473	0.28561568	342.14062
0	O=C(O)C1CCC(OC1(C)C)(C)C(O)(c1ccc(C)cc1)c1ccc(C)cc1	152	11	0.45454547	0.83333331	6	3.2258224	9.3685131	1805	54	12	58	74.517082	1.2847773	30	11	0.18333334	12	60	1	11	0.18333334	47	0	17.321289	15.610366	9.7914724	8.7318859	0	382.5	28	0	24	0	0	0	0	4	0	0	30	20.742277	17.03517	12.993654	10.631847	0	0.38983503	5.9068904	154	1.9201837	2.1470413	-2.1470413	0.12363742	0.17530935	85.307716	34.123089	0	0	20.648346	14.708499	0	115.55809	102.45631	0	0	0	13.566921	18.038837	0.83441812	0.61724859	0.078153186	0.16558187	0.38275138	0.087428689	337.44522	249.62016	31.605757	66.962601	154.78766	35.356846	2.1470001	-2.1429999	2.1470001	-2.1429999	0.12342804	0.17545497	0.83441812	0.61724859	0.078153186	0.16558187	0.38275138	0.087428689	337.44522	249.62016	31.605757	66.962601	154.78766	35.356846	0.12342804	0.17545497	22.68	8.2625618	4.2579994	18.356659	6.6319933	3.3974791	4.3479013	65.45179	35.670212	11.000018	4	0	0	3	23	2.503756	0	0	0	316.16989	14.708499	40.700764	4.8993402	25.385227	7.7454643	34.862103	25.385227	17.153095	0	0	141.14548	37.736813	166.63008	10.94026	34.862103	25.385227	29.796022	12.7423	0	178.88228	7.7454643	166.63008	66.760002	0.69295675	404.40781	551.98254	5.2519999	3.9798007	-206.75433	-1815.4194	-139.53423	-9.2552004	9.2552004	0.22747999	106.79234	19.010025	-2.6159267	60.431644	0.081388645	0.8158446	1.2521458	13.579848	0.61756665	12.43728	63.047573	3.7222469	-207.30772	-1784.2758	-92.365173	-9.3084602	9.3084602	-0.087389998	0.60696989	5795.7651	3.8925991	3.649066	-194.32832	-1792.1464	-144.65755	-9.3696499	9.3696499	0.12718	628.05212	387.75934	240.29276	530.93616	97.115959	832.51935	514.94739	147.4666	317.57196	0.61739999	0.38260004	0.84536958	0.15463042	1.3255577	0.81991184	417.48999	0.97491038	0.18972495	3.0813985	2.5495958	1.342178	392.34375
0	O=C(OC1CCC2(C)C(CCC3C4CCC5(OCCO5)C4(C)CCC32)C1)C	152.5	13	0.46153846	0.85714287	7	3.3950477	9.2047043	1719	56	0	63	78.409409	1.2445939	36	5	0.074626863	0	67	1	5	0.074626863	66	0	17.297918	15.664926	11.33064	9.7010899	1	376.53699	27	0	23	0	0	0	0	4	0	0	31	18.863596	15.742276	12.879395	9.7784405	0	0.41972107	5.9541965	162	1.3634298	1.8622831	-1.8622831	0.13923547	0.18567644	159.67596	56.134445	0	1.1085443	0	14.708499	0	69.610504	37.495354	0	0	0	13.566921	7.5112681	0.90054047	0.35625336	0.058581199	0.099459544	0.64374667	0.040878348	324.02481	128.18405	21.07819	35.78669	231.62744	14.708499	1.862	-1.86	1.862	-1.86	0.13909775	0.18602151	0.90054047	0.35625336	0.058581199	0.099459544	0.64374667	0.040878348	324.02481	128.18405	21.07819	35.78669	231.62744	14.708499	0.13909775	0.18602151	18.992716	6.5	2.6624	18.350763	6.2717252	2.5662992	4.2626276	67.692551	46.061451	10.365108	3	0	0	0	22	18.574432	0	0	0	293.01996	17.212255	0	4.7038999	0	7.7454643	63.330528	41.852516	17.643185	0	0	0	169.81564	99.978043	10.1916	56.861881	0	17.643185	6.4686494	0	169.81564	49.59798	99.978043	44.759998	0.69800198	359.81149	539.44977	5.6810002	5.6389585	-204.90074	-1830.4652	-221.32938	-10.13015	10.13015	1.22138	90.920441	21.894356	-2.7501597	41.993214	0.009654861	-4.5981236	0.40647742	9.687089	0.025157686	16.929646	44.743374	5.0035048	-205.57961	-1802.0385	-163.07112	-10.60531	10.60531	1.01249	0.93318236	7187.2114	4.3689432	5.1188197	-193.29144	-1805.5947	-207.92709	-10.48796	10.48796	1.09903	608.85162	496.36047	112.49117	537.51202	71.33963	924.22321	209.23357	383.86932	714.98962	0.81524044	0.18475957	0.88282919	0.1171708	1.5179777	0.34365278	404.35019	0.96699041	0.12771873	3.8398712	1.5045801	1.3722838	389.39062
0	O=C1CCC2C3CCC4CC5(OCCO5)CCC4(C)C3CCC12C	152.5	11	0.45454547	0.83333331	6	3.1628296	8.8797045	1190	50	0	56	68.218323	1.2181844	32	2	0.033333335	0	60	1	2	0.033333335	59	0	15.312321	14.087576	10.281424	9.0917006	0	332.48398	24	0	21	0	0	0	0	3	0	0	28	16.57914	14.164926	11.469527	9.18507	0	0.46012789	5.8073549	148	1.4082174	1.5212669	-1.5212669	0.11202696	0.22766382	145.53474	46.96413	8.458519	1.1085443	0	0	0	52.207878	37.495354	0	0	0	13.566921	5.0075121	0.94014883	0.34889609	0.059851184	0.059851184	0.65110391	0	291.76917	108.27766	18.574432	18.574432	202.06595	0	1.52	-1.5190001	1.52	-1.5190001	0.1118421	0.22778143	0.94014883	0.34889609	0.059851184	0.059851184	0.65110391	0	291.76917	108.27766	18.574432	18.574432	202.06595	0	0.1118421	0.22778143	16.193878	5.2608695	2.1348457	15.577006	5.0516081	2.0473478	3.2787056	60.703377	39.772625	9.2742395	3	0	0	0	20	18.574432	0	0	0	255.153	8.458519	0	4.3413	0	5.6876111	45.861992	41.852516	17.643185	0	0	0	169.81564	66.652031	9.1368999	45.861992	0	17.643185	0	0	169.81564	47.540127	66.652031	35.529999	0.69277602	310.3436	479.92999	4.4809999	3.3174269	-177.47821	-1531.3964	-160.84473	-10.00782	10.00782	1.01815	103.95348	24.589945	-2.0628045	41.809597	0.01326047	-4.3406858	0.33088428	9.0931711	0.027398607	28.116623	43.872398	2.992054	-178.03131	-1507.4033	-109.0007	-10.37553	10.37553	0.78953999	0.67935622	4863.9888	3.8248193	3.2136381	-167.5722	-1509.2241	-148.77301	-10.25038	10.25038	0.90562999	546.08331	450.39981	95.683517	502.98428	43.09906	684.60773	145.34326	354.71631	539.26447	0.82478219	0.17521779	0.92107606	0.078923963	1.2536689	0.26615584	356.20422	0.95067579	0.12464848	3.4500647	1.4682742	1.2180657	349.73438
0	O=C1C(=Cc2ccc(N(C)C)cc2)C(=O)C2(C)CCC1C2(C)C	152.5	11	0.45454547	0.83333331	6	3.2553174	8.7389183	1162	46	6	48	63.543232	1.3238174	25	7	0.14	6	50	3	8	0.16	41	0	14.642025	13.378315	8.2641516	6.7378693	1	311.42499	23	0	20	0	0	0	1	2	0	0	25	16.991199	14.413849	10.681376	8.0386419	0	0.45137304	5.643856	130	1.6815796	1.3993723	-1.3993723	0.12353956	0.20839877	92.007271	23.535469	0	16.917038	0	0	0	102.85326	80.752838	0	0	0	27.133842	0	0.92093861	0.61404461	0.079061374	0.079061374	0.38595539	0	316.06589	210.73994	27.133842	27.133842	132.45978	0	1.399	-1.398	1.399	-1.398	0.12365976	0.20886981	0.92093861	0.61404461	0.079061374	0.079061374	0.38595539	0	316.06589	210.73994	27.133842	27.133842	132.45978	0	0.12365976	0.20886981	17.811199	6.0637498	2.7085257	14.166964	4.7694521	2.1123867	2.9377675	54.573826	31.226175	9.1812859	2	0	0	0	17	27.133842	0	0	0	273.30936	23.61659	0	3.7302999	3.1243138	11.375222	47.724434	0	7.5963712	68.97995	0	70.572739	55.379993	102.73479	9.3372002	47.724434	0	7.53511	6.37115	2.7567475	108.30955	29.018406	165.77242	37.380001	0.68079203	343.19971	457.4451	3.29	3.0833106	-162.48729	-1269.465	81.502747	-8.1283398	8.1283398	-0.28053001	217.64917	98.45433	0.51124293	75.989601	0.092272073	-3.7452705	1.1074634	24.823996	0.092012726	17.181501	75.478355	2.3794291	-162.88403	-1253.6521	104.32671	-8.3594999	8.3594999	-0.31652001	0.47505566	4645.0967	3.8620746	2.6530914	-151.78517	-1245.4883	51.366989	-8.4072704	8.4072704	-0.42225999	556.28241	353.46515	202.81725	507.00021	49.282192	494.49777	283.53851	150.6479	210.95924	0.63540596	0.36459404	0.91140795	0.088592038	0.88893294	0.50970244	350.74789	0.94037271	0.09418752	3.9722536	1.5218616	1.219084	331.17188
0	Brc1cc([N+](=O)[O-])cc(c1O)C(c1oc(C)cc1)c1oc(C)cc1	152.5	9	0.44444445	0.80000001	5	3.0073144	8.931757	1212	37	16	38	65.021767	1.7110991	14	7	0.175	16	40	1	7	0.175	23	0	14.532833	10.041451	7.9529324	5.342093	0	392.20499	24	1	17	0	0	0	1	5	0	0	26	17.430357	11.438793	11.363081	7.0873537	0	0.43739632	5.7004399	128	1.8295383	1.9429851	-1.9429851	0.14031495	0.23870172	52.310665	44.596462	33.834076	0	10.324173	6.6995511	0	130.13982	0	0	0	0	33.931049	12.775052	0.80367315	0.54479361	0.14388336	0.19632685	0.45520636	0.052443486	260.88101	176.84592	46.7061	63.729824	147.76492	17.023724	1.944	-1.941	1.944	-1.941	0.1404321	0.23905204	0.80367315	0.54479361	0.14388336	0.19632685	0.45520636	0.052443486	260.88101	176.84592	46.7061	63.729824	147.76492	17.023724	0.1404321	0.23905204	18.781065	7.7091413	4.0655999	14.923692	6.0604258	3.1714983	3.7684968	47.4151	21.682898	9.1389627	1	0	0	1	13	0	0	0	0	207.99004	87.93071	13.566921	5.1192398	25.385227	7.0856161	0	50.935009	24.980858	19.014692	4.4107962	108.91421	0	120.6063	9.1020203	26.100309	25.385227	50.935009	34.635082	5.811852	105.85911	0	112.60612	92.330002	0.9143874	324.61084	428.92651	3.878	5.3134589	-196.23956	-1318.8308	-4.2589698	-9.04842	9.04842	-1.1544501	32.856644	6.2732296	-8.1304731	20.626017	0.021743301	-10.679023	1.080749	3.4397237	0.37772125	1.4151808	28.756489	5.8900771	-196.51321	-1313.8622	-31.02162	-9.1588297	9.1588297	-1.3336999	1.6347176	5367.769	3.6994772	5.3539271	-182.51752	-1297.129	-36.537041	-9.14639	9.14639	-1.16503	584.58173	298.18036	286.40134	472.92337	111.65833	579.6626	555.90503	11.779021	23.757622	0.51007473	0.48992527	0.80899447	0.19100551	0.99158531	0.9509449	353.21704	1.2428758	0.31313857	2.6853089	2.4912724	1.5026664	315.5625
0	Clc1c2OC(Oc2c(Cl)c(Cl)c1Cl)(c1ccccc1)c1ccccc1	152.5	9	0.44444445	0.80000001	5	3.0056896	9.0485992	1291	48	18	35	55.595001	1.5884286	10	2	0.052631579	18	38	0	2	0.052631579	20	0	15.625573	10.273502	8.9056511	5.8213673	0	412.099	25	0	19	4	0	0	0	2	0	0	28	17.604084	12.18987	12.043348	8.2103434	0	0.43513325	5.8073549	140	1.6549554	1.4995499	-1.4995499	0.15603164	0.19975662	4.4170794	60.732845	16.917038	0	1.1085443	0	0	0	240.87683	0	0	0	5.0075121	0	0.98141354	0.74723291	0.015217634	0.018586457	0.25276712	0.003368823	322.94379	245.88434	5.0075121	6.1160564	83.175507	1.1085443	1.502	-1.498	1.502	-1.498	0.15579228	0.20026702	0.98141354	0.74723291	0.015217634	0.018586457	0.25276712	0.003368823	322.94379	245.88434	5.0075121	6.1160564	83.175507	1.1085443	0.15579228	0.20026702	18.367348	7.197279	3.0218523	17.222044	6.72967	2.8196244	4.6359468	50.431931	16.444071	10.170612	0	0	0	0	21	0	0	0	0	300.01733	21.924551	0	7.3894	21.999775	0	0	0	6.37115	0	0	190.43427	0	167.08144	10.2879	0	21.999775	0	16.858006	14.002426	176.43184	0	156.59457	18.459999	0.90671378	329.05984	454.49731	8.1990004	2.6682405	-203.9612	-1360.7673	13.2158	-9.28685	9.28685	-0.66369998	70.869888	6.650074	1.7765573	52.939816	0.000533095	-1.3745281	0.91940111	7.7597079	0.2496452	2.6003544	51.163258	3.7858794	-200.79204	-1346.1732	-0.44905001	-9.5646496	9.5646496	-1.1336401	0.23194392	5832.4277	3.7620444	1.9211634	-184.60245	-1334.1216	2.4449201	-9.0536404	9.0536404	-0.55250001	586.38159	211.76974	374.61182	586.38159	0	318.07816	561.16852	162.84209	243.09036	0.36114666	0.63885337	1	0	0.54244226	0.95700228	360.26917	1.221034	0.30375248	2.6848013	2.2499249	1.4796946	337.5
0	O=C1CCC2C3CCC4CC(=CCC4(C)C3CCC12C)C(=O)C	152.5	11	0.45454547	0.83333331	6	3.1357281	8.7567511	1072	48	0	53	62.134399	1.1723472	30	4	0.071428575	0	56	3	4	0.071428575	53	0	14.860102	14.043606	9.5933189	9.18507	1	314.46899	23	0	21	0	0	0	0	2	0	0	26	16.405413	14.405413	10.859844	9.7051439	0	0.46357921	5.7004399	136	1.5736252	1.2125411	-1.2125411	0.1285646	0.24479184	132.39751	4.2653861	8.458519	8.458519	0	0	0	81.86541	49.750259	0	0	0	27.133842	0	0.91312426	0.50827587	0.086875707	0.086875707	0.49172416	0	285.19559	158.74951	27.133842	27.133842	153.57993	0	1.214	-1.212	1.214	-1.212	0.12850082	0.24504951	0.91312426	0.50827587	0.086875707	0.086875707	0.49172416	0	285.19559	158.74951	27.133842	27.133842	153.57993	0	0.12850082	0.24504951	16.467455	5.5	2.2892821	14.636623	4.8609967	2.0146773	3.0934165	58.567791	34.712212	9.1791449	2	0	0	0	19	27.133842	0	0	0	241.54449	16.917038	0	4.7234998	0	11.375222	47.724434	0	17.643185	3.185575	0	17.643185	150.94725	99.978043	9.0881004	47.724434	0	17.643185	3.185575	0	168.59042	11.375222	99.978043	34.139999	0.67225772	312.32944	467.78043	3.289	1.2123337	-162.3549	-1361.7694	-97.225403	-9.9442301	9.9442301	-0.075110003	83.797997	23.374846	-0.7679072	45.679897	0.021344764	-5.3771782	0.54843974	8.768404	0.1013585	5.4050694	46.447803	1.32917	-162.79962	-1339.7843	-52.050461	-10.19685	10.19685	-0.25560001	0.30723593	4584.4268	3.8181555	1.2626468	-153.48848	-1341.8927	-98.293343	-10.02071	10.02071	-0.14748999	538.23743	390.18259	148.05487	477.79236	60.445103	473.68167	179.44249	242.12772	294.23917	0.72492647	0.2750735	0.88769805	0.11230192	0.88006073	0.3333891	348.8902	0.9376201	0.12961765	3.3839998	1.4968956	1.2183229	335.39062
0	O=[N+]([O-])c1ccc(NN=CC=2CCCCC=2C=C)c([N+](=O)[O-])c1	152.5	12	0.5	1	6	3.4383855	8.7386189	1320	34	6	39	67.527328	1.73147	16	6	0.15000001	6	40	5	8	0.2	29	0	12.396919	8.9222851	7.0900555	5.1807394	0	316.31699	23	0	15	0	0	0	4	4	0	0	24	16.819626	10.250712	11.024076	6.6397595	0	0.43892586	5.5849624	112	1.7977654	1.8243116	-1.8243116	0.16268979	0.14160261	63.123909	50.168674	6.6995511	8.6190128	0	13.399102	0	51.477238	34.556171	0	3.8753545	9.4210396	67.862099	0	0.70672184	0.54072034	0.24994372	0.29327816	0.45927963	0.043334443	218.51991	167.19189	77.283134	90.682236	142.01025	13.399102	1.823	-1.822	1.823	-1.822	0.16291827	0.14160264	0.70672184	0.54072034	0.24994372	0.29327816	0.45927963	0.043334443	218.51991	167.19189	77.283134	90.682236	142.01025	13.399102	0.16291827	0.14160264	19.326389	9.4746094	5.5	13.98882	6.7486768	3.8700302	4.10461	44.676689	20.663313	8.2785006	1	0	0	1	14	9.4210396	0	0	9.4210396	188.64906	87.960747	0	3.9572999	0	32.05946	17.214357	101.87002	0	23.034157	0	70.572739	75.473625	40.371037	8.7556496	14.171232	16.663008	101.87002	6.37115	26.158472	146.04636	0	49.315151	116.03	0.79925638	309.20215	395.7641	4.0279999	8.5198336	-183.9502	-1187.9211	88.600998	-9.0156298	9.0156298	-1.6604	59.352688	15.238832	-9.1323118	45.225986	0.012458998	-9.4583035	2.0331149	5.0525165	2.4276783	-8.2102222	54.358299	7.5317583	-184.39775	-1184.4216	107.47499	-10.00758	10.00758	-1.5611	1.1093552	6108.1597	4.3943429	8.1267691	-166.51454	-1160.564	63.548969	-9.0375204	9.0375204	-1.7094899	557.42596	309.97375	247.45222	388.84335	168.58263	565.08215	450.85794	62.52153	114.2242	0.55608058	0.44391942	0.69756949	0.30243051	1.0137348	0.8088212	323.64447	1.0929861	0.012585872	4.068615	1.9153287	0.4564448	289.40625
0	O=[N+]([O-])c1ccccc1c1oc(cc1)C=C1C(=O)OC(OC1=O)(C)C	152.5	12	0.5	1	6	3.4387515	8.9811897	1565	39	11	38	62.177177	1.6362414	13	5	0.125	11	40	4	6	0.15000001	25	0	13.346403	10.041451	7.2871323	5.0653839	0	343.29099	25	0	17	0	0	0	1	7	0	0	27	18.189871	11.491199	11.765657	6.7828231	0	0.42433795	5.7548876	134	1.5637666	2.2577233	-2.2577233	0.13383752	0.20161158	37.847221	36.094276	19.125578	1.1085443	0	6.6995511	29.416998	86.514969	24.509808	0	0	0	66.072403	2.503756	0.66216511	0.57955772	0.22128972	0.33783489	0.42044228	0.11654519	205.20039	179.60094	68.576157	104.69271	130.29218	36.11655	2.2579999	-2.2579999	2.2579999	-2.2579999	0.13374668	0.20150575	0.66216511	0.57955772	0.22128972	0.33783489	0.42044228	0.11654519	205.20039	179.60094	68.576157	104.69271	130.29218	36.11655	0.13374668	0.20150575	19.753086	7.9349999	4.6464	13.936153	5.5099244	3.1879723	3.071486	45.302307	23.131691	8.5189247	2	0	0	0	13	27.133842	0	0	0	179.03001	94.475906	0	3.0743001	0	22.576544	69.724205	50.935009	5.4488211	12.692922	0	114.4935	17.643185	69.408775	8.5038404	86.317169	0	50.935009	8.6343956	11.391144	105.85911	33.134113	66.652031	111.56	0.8366065	309.8931	410.33749	3.796	5.9508986	-208.12901	-1374.3582	-95.190063	-9.4640398	9.4640398	-1.76003	65.530022	17.654057	-11.837394	25.29315	0.081394337	-4.2330103	0.19882883	2.5632327	0.79526788	19.739363	37.130543	6.4260836	-208.74902	-1361.6498	-106.40894	-9.5593204	9.5593204	-1.57716	1.0794867	6083.4438	4.2096262	5.9299102	-192.00301	-1346.6371	-127.01373	-9.6020098	9.6020098	-1.7587301	555.4649	286.8367	268.6282	377.51923	177.94566	647.67725	606.5625	18.208485	41.114758	0.51639032	0.48360968	0.67964554	0.32035446	1.1660093	1.0919907	332.25101	1.1708299	0.042090423	4.3569279	1.4446111	0.89386517	293.20312
0	O=C1Oc2ccccc2C(N)=C1CN1CCCCCC1	152.5	10	0.5	1	5	3.0898778	8.351985	796	34	6	40	58.43856	1.4609641	20	3	0.071428575	6	42	2	3	0.071428575	34	0	11.600209	9.7591486	7.2806344	5.4309034	0	272.34799	20	0	16	0	0	0	2	2	0	0	22	13.949383	10.664926	9.7540197	6.5580783	0	0.49991596	5.4594316	104	1.6238769	1.518708	-1.518708	0.1959147	0.19839627	81.815819	27.728603	17.238026	0	0	14.708499	0	56.042179	54.167339	0	0	0	16.070677	6.6511192	0.86360329	0.48440427	0.08279866	0.13639672	0.51559573	0.053598054	236.99197	132.93132	22.721796	37.430294	141.49095	14.708499	1.524	-1.518	1.524	-1.518	0.19553806	0.19828722	0.86360329	0.48440427	0.08279866	0.13639672	0.51559573	0.053598054	236.99197	132.93132	22.721796	37.430294	141.49095	14.708499	0.19553806	0.19828722	14.917356	6.8400002	3.4425001	11.686142	5.2843142	2.6325264	3.0876622	45.299858	26.05814	7.8252325	2	0	0	1	13	13.566921	0	0	17.742489	191.78355	32.370327	0	2.1514001	43.897076	10.869778	23.862217	55.318733	3.185575	3.185575	0	73.329483	75.473625	5.2434282	7.8092399	23.862217	14.124202	0	11.614578	35.653934	146.04636	63.064198	0	55.560001	0.70945698	274.42227	383.88232	2.858	6.5720286	-146.50282	-1027.7969	-39.89724	-8.9008598	8.9008598	-0.68605	63.94294	24.959835	2.0442154	44.59045	0.022901917	-3.4116452	0.99299419	4.2326412	0.34035331	-10.855885	42.546238	5.43751	-146.88147	-1020.6469	-33.503948	-9.1377201	9.1377201	-0.92964	0.81790406	3279.7598	3.4702353	5.7413487	-135.11911	-1007.0342	-49.658581	-9.0376301	9.0376301	-0.88656002	501.07123	352.15082	148.92041	441.47644	59.594791	536.67786	226.06117	203.23042	310.61667	0.70279592	0.29720408	0.88106525	0.11893477	1.071061	0.45115578	298.29083	0.99013132	0.13195163	3.4348686	1.3858277	1.2477211	275.0625
0	O=[N+]([O-])Cc1ccc(OCc2ccccc2)c(OC)c1	152.5	12	0.5	1	6	3.3546422	8.3214054	913	26	12	35	54.318188	1.5519482	15	7	0.19444445	12	36	1	7	0.19444445	23	0	11.113222	9.0330153	6.1423721	4.3558245	0	273.28799	20	0	15	0	0	0	1	4	0	0	21	14.372033	10.380469	9.6858721	6.0993195	0	0.48464775	5.3923173	96	1.7418964	1.6279061	-1.6279061	0.14164974	0.21213123	31.23423	70.401314	25.447811	0	13.192325	0	0	38.973251	61.274521	0	0	0	33.931049	5.0075121	0.81345987	0.49805099	0.13933401	0.18654016	0.50194901	0.047206149	227.33113	139.18633	38.93856	52.130886	140.27568	13.192325	1.628	-1.627	1.628	-1.627	0.1418919	0.21204671	0.81345987	0.49805099	0.13933401	0.18654016	0.50194901	0.047206149	227.33113	139.18633	38.93856	52.130886	140.27568	13.192325	0.1418919	0.21204671	16.371881	8.4444447	5.3789062	12.001409	6.0802345	3.822335	3.6485689	40.709896	21.486105	7.5655832	0	0	0	0	14	0	0	0	0	212.92947	55.855598	0	3.5836999	21.999775	7.0856161	0	50.935009	6.37115	35.383869	0	141.14548	0	49.852692	7.4876399	7.0856161	21.999775	50.935009	16.858006	0	180.51131	0	35.383869	64.279999	0.75419718	279.46201	362.35617	3.46174	5.2727308	-156.60477	-967.10992	-26.17506	-9.1771297	9.1771297	-0.43590999	63.838703	13.848076	-1.4746788	40.417366	0.047020555	-8.2434444	0.87856215	3.7565246	0.15382591	4.8911548	41.892044	5.0625401	-157.0307	-957.96222	-18.51729	-9.2304296	9.2304296	-0.66719002	1.1358486	4313.2358	3.9727507	4.6864543	-144.88278	-947.90057	-29.45405	-9.2340899	9.2340899	-0.32971001	511.98944	301.88129	210.10815	413.09744	98.891998	491.46271	341.84598	91.773117	149.61674	0.58962405	0.41037595	0.80684757	0.19315243	0.95990795	0.66768169	299.74521	1.0533231	0.071712002	3.711215	1.4514784	0.99382985	259.45312
0	O=C(Nc1ccc(OCCCCCCCC)cc1)c1ccc(OC)cc1	152.8	20	0.5	1	10	4.0087738	9.0305052	2271	33	12	55	74.230949	1.3496537	29	14	0.25	12	56	1	14	0.25	43	0	15.793295	14.068549	9.4091368	7.5998411	0	355.478	26	0	22	0	0	0	1	3	0	0	27	18.614674	15.493353	12.723877	9.306426	0	0.40176207	5.7548876	120	1.5043784	1.9295682	-1.9295682	0.1328391	0.18030559	97.886536	87.318352	0	8.6190128	0	12.949531	0	106.74055	62.254242	0	0	0	13.566921	5.1444035	0.9197402	0.47583231	0.04743294	0.080259815	0.52416772	0.032826874	362.8187	187.70612	18.711325	31.660854	206.77344	12.949531	1.931	-1.9299999	1.931	-1.9299999	0.1325738	0.18031088	0.9197402	0.47583231	0.04743294	0.080259815	0.52416772	0.032826874	362.8187	187.70612	18.711325	31.660854	206.77344	12.949531	0.1325738	0.18031088	22.29081	13.223141	8.7100592	17.731131	10.415754	6.8128843	7.1031961	61.562996	37.153004	10.691629	1	0	0	1	18	13.566921	0	0	5.6825762	310.65283	41.573635	0	5.6868	21.999775	23.269535	0	20.926258	27.047791	35.383869	0	141.14548	113.21043	46.569618	10.62602	23.862217	21.999775	0	13.672431	20.767498	254.35591	26.185041	68.709885	47.560001	0.6746282	394.47955	526.92432	5.9359999	3.6391034	-190.14059	-1327.7306	-101.65777	-8.31709	8.31709	-0.25185999	65.016525	17.310026	-2.6336889	50.77911	0.027968545	-2.3144519	1.4560502	4.2259154	0.40119877	-8.7825422	53.4128	3.6258841	-190.69922	-1318.3934	-91.550819	-8.3782902	8.3782902	-0.26762	0.49372828	15683.953	6.642345	3.5006359	-177.67128	-1308.4489	-96.478661	-8.3564997	8.3564997	-0.3294	735.02472	529.62305	205.40166	687.25287	47.771851	1022.7021	396.4252	324.22141	626.27692	0.72055137	0.27944863	0.9350065	0.064993531	1.3913847	0.53933585	432.40146	0.93416244	0.008046383	7.1722226	1.2212478	0.64336008	380.53125
0	Fc1ccc(cc1)C(O)C(O)c1ccc(F)cc1	153	11	0.45454547	0.83333331	6	3.1315062	8.0227804	639	26	12	30	46.884197	1.5628066	12	5	0.16129032	12	31	0	5	0.16129032	19	0	9.4238586	7.7735028	5.4477801	4.5534182	0	250.24399	18	0	14	0	2	0	0	2	0	0	19	13.120955	9.1209555	8.575387	6.2659864	0	0.52150291	5.2479277	90	1.8302709	1.5296141	-1.5296141	0.13752352	0.25121617	0	42.653858	27.851549	0	20.648346	0	0	53.436695	49.019615	0	0	23.817272	0	15.535081	0.74244475	0.60871905	0.16892146	0.25755528	0.39128095	0.088633806	172.96172	141.80867	39.352352	60.000698	91.153755	20.648346	1.528	-1.526	1.528	-1.526	0.13743456	0.25163826	0.74244475	0.60871905	0.16892146	0.25755528	0.39128095	0.088633806	172.96172	141.80867	39.352352	60.000698	91.153755	20.648346	0.13743456	0.25163826	14.409972	6.43787	3.75	10.615158	4.6495132	2.6687613	2.7419622	35.359516	15.524484	6.5585794	2	0	0	2	16	0	0	0	0	189.66104	0	27.133842	3.4654	50.770454	0	0	0	6.37115	0	0	159.38751	12.937299	29.920227	6.4235601	0	80.690681	0	19.308449	18.242037	141.14548	0	0	40.459999	0.79183346	232.96242	316.0311	3.026	2.1761491	-154.75146	-870.85822	-139.3544	-9.4401903	9.4401903	-0.2325	47.516518	3.144485	0.38994294	33.595852	0.011470296	-4.5993834	0.23613761	4.1482615	0.60383308	6.3803115	33.20591	2.5143552	-154.47993	-862.18823	-132.63239	-9.5099297	9.5099297	-0.4826	0.56453604	2508.958	3.1663933	2.2126589	-143.57607	-849.34125	-126.20515	-9.7059402	9.7059402	-0.3475	433.51089	226.65749	206.85341	290.77649	142.73439	346.33264	315.65829	19.804087	30.674353	0.52284151	0.47715849	0.67074788	0.32925215	0.79890186	0.72814387	257.26266	1.1108071	0.24341211	2.3645384	1.7366813	1.1665879	225.28125
0	S=C1NC(C)=C(C(=O)OCC(C)C)C(N1)c1ccccc1	153	10	0.5	1	5	3.0939255	8.5153532	910	31	6	41	65.221069	1.5907578	20	8	0.19047619	6	42	3	8	0.19047619	33	0	13.2898	10.248559	7.3989539	5.0509825	0	304.414	21	0	16	0	0	0	2	2	0	1	22	15.405413	11.284093	9.9860706	6.2901292	0	0.46827638	5.4594316	104	2.0484829	1.6066902	-1.6066902	0.18226653	0.1937732	62.520035	54.428883	48.622536	0	0	14.708499	0	20.956217	98.769875	0	0	0	13.840703	2.503756	0.90184003	0.43012592	0.051665664	0.098159976	0.56987411	0.046494313	285.29755	136.07056	16.34446	31.052958	180.27995	14.708499	1.607	-1.607	1.607	-1.607	0.18232732	0.19352831	0.90184003	0.43012592	0.051665664	0.098159976	0.56987411	0.046494313	285.29755	136.07056	16.34446	31.052958	180.27995	14.708499	0.18232732	0.19352831	17.355371	8.0222225	4.7333822	14.641144	6.7064781	3.9295554	4.6757383	48.19986	27.198139	8.7071657	2	0	0	2	13	44.951431	0	0	11.365152	202.65146	37.07843	0	2.5460999	36.0215	8.0299854	34.862103	20.926258	7.5963712	5.9423227	0	88.215919	3.9819686	145.17007	8.6661396	34.862103	0	40.432297	13.109866	0	88.215919	28.956244	145.17007	82.449997	0.73827422	316.35049	412.33188	3.2179999	4.6142945	-154.93596	-1115.7717	-36.70776	-8.8454304	8.8454304	-0.59033	44.265057	6.1150293	-0.41949639	33.868313	0.12358116	-0.41405955	0.19793168	3.062799	0.65793395	0.89739877	34.287811	4.1731949	-156.8037	-1106.6473	-31.678209	-8.9862204	8.9862204	-0.52952999	0.20084752	3690.7043	3.4819484	5.3415995	-143.16887	-1093.9418	-33.502419	-8.8872404	8.8872404	-1.07393	545.013	401.93216	143.08084	517.07373	27.939287	645.90497	229.93092	258.85132	415.97406	0.73747259	0.26252741	0.94873649	0.051263526	1.1851184	0.42188153	344.70676	1.0049776	0.15823889	2.8565135	2.2063818	1.1362997	302.90625
0	Nc1ccccc1C1N=C2C=CC=CC2=C1	153	8	0.5	1	4	2.8020728	7.6979737	423	23	6	27	35.025246	1.2972313	11	2	0.068965517	6	29	4	2	0.068965517	19	0	8.7207165	7.6961522	5.2179394	4.4820509	0	207.256	16	0	14	0	0	0	2	0	0	0	18	10.957819	9.2507124	7.8433366	6.4494896	0	0.58587331	5.1699252	86	1.6415814	1.0377297	-1.0377297	0.13520612	0.29098472	8.9080906	45.088024	23.937576	0	0	0	0	38.973251	73.529427	0	0	0	5.6825762	6.6511192	0.939174	0.61565483	0.060826018	0.060826018	0.38434517	0	190.43637	124.83637	12.333695	12.333695	77.933693	0	1.038	-1.0369999	1.038	-1.0369999	0.13487476	0.29122469	0.939174	0.61565483	0.060826018	0.060826018	0.38434517	0	190.43637	124.83637	12.333695	12.333695	77.933693	0	0.13487476	0.29122469	11.111111	4.704	2.2041523	7.3189321	3.002502	1.3737746	1.3734442	34.174725	12.685277	6.3658447	1	0	0	1	12	5.6825762	0	0	17.742489	153.39308	13.399102	0	2.65589	32.897186	2.7567475	0	3.9819686	3.185575	19.971104	0	158.78867	0	2.7567475	6.6997399	0	16.78553	3.9819686	6.37115	2.7567475	191.68585	2.7567475	0	38.380001	0.69090283	202.77007	299.97849	2.5309999	1.902266	-102.10683	-603.7243	123.37082	-8.5500803	8.5799599	-5.3292198	56.840408	18.187019	0.041582704	25.496941	0.012957663	-4.4101686	-1.2207098	2.8747745	0.11023342	11.489425	25.455359	1.210822	-102.2088	-600.9259	104.02649	-8.8013201	8.4489698	-5.2293801	0.33620974	1913.1653	3.0382442	1.7914321	-93.225906	-587.698	110.80539	-8.5904102	8.7462997	-5.49512	425.89014	246.27296	179.61719	401.58047	24.309671	255.63133	186.26303	66.655769	69.368309	0.57825464	0.42174536	0.94292033	0.057079673	0.60022831	0.43734992	235.21623	0.97281873	0.10528111	3.0778391	1.3740603	0.99866802	213.04688
0	ClCC(=O)c1ccc(cc1)C(=O)CCl	153	9	0.44444445	0.80000001	5	2.8822553	7.2787538	327	19	6	22	36.888214	1.6767371	8	4	0.18181819	6	22	2	4	0.18181819	14	0	8.8078985	5.7236147	5.0402899	3.0284741	1	231.07799	14	0	10	2	0	0	0	2	0	0	14	10.552042	6.5520415	6.6850705	4.1161566	0	0.59167278	4.8073549	64	2.3305433	1.0178365	-1.0178365	0.17450359	0.28570175	4.4170794	56.148129	0	16.917038	0	0	0	0	49.019615	59.163895	0	0	27.133842	0	0.87249112	0.63589102	0.12750889	0.12750889	0.36410898	0	185.66576	135.31735	27.133842	27.133842	77.482246	0	1.016	-1.02	1.016	-1.02	0.17519686	0.28529412	0.87249112	0.63589102	0.12750889	0.12750889	0.36410898	0	185.66576	135.31735	27.133842	27.133842	77.482246	0	0.17519686	0.28529412	12.071428	5.7777777	3.2727273	10.842335	5.1435003	2.8936589	3.9833968	28.898344	11.501656	5.7705274	2	0	0	0	10	27.133842	0	0	0	163.05435	16.917038	0	2.5295999	0	11.375222	0	38.366875	54.095581	0	0	70.572739	0	78.297287	5.6543002	47.724434	0	0	6.37115	0	70.572739	49.742096	78.297287	34.139999	0.88584447	212.79959	260.85617	2.4679999	4.1113262	-120.47926	-562.64966	-58.604881	-10.52387	10.52387	-1.32795	37.049774	5.0122871	1.6777656	29.579844	0.001417291	-3.8441439	1.5080444	2.2857192	0.16137838	-1.3375367	27.902077	3.5974362	-119.01633	-555.05328	-57.696072	-10.32442	10.32442	-1.44884	1.010121	3317.3098	3.7889049	4.1049905	-109.63911	-548.26001	-58.251629	-10.50589	10.50589	-1.30343	418.86661	166.12408	252.74254	369.53998	49.326649	168.78207	257.79739	86.618454	89.01532	0.39660379	0.60339624	0.88223779	0.11776219	0.40294945	0.61546415	226.67574	1.1387535	0.018754173	2.8860495	1.3759623	0.39523256	202.92188
0	O=CC(C)(C)C(c1ccccc1)C(C(=O)O)C(=O)O	153	7	0.42857143	0.75	4	2.6560879	8.2665386	632	30	6	35	50.612297	1.4460657	16	10	0.2857143	6	35	3	10	0.2857143	26	0	10.737974	8.6188021	5.7785568	4.6873927	1	264.27701	19	0	14	0	0	0	0	5	0	0	19	14.629392	9.6293917	8.8085661	5.7920585	0	0.48546076	5.2479277	92	3.0313454	1.9392101	-1.9392101	0.14078146	0.17051478	29.857702	25.592316	22.770269	0	20.648346	29.416998	0	2.2085397	98.769875	0	0	0	27.133842	29.102001	0.62766647	0.55066311	0.19697326	0.37233356	0.44933689	0.17536029	179.1987	157.21426	56.235844	106.30119	128.28563	50.065342	1.939	-1.938	1.939	-1.938	0.14079422	0.17079464	0.62766647	0.55066311	0.19697326	0.37233356	0.44933689	0.17536029	179.1987	157.21426	56.235844	106.30119	128.28563	50.065342	0.14079422	0.17079464	17.052631	7.1358023	4.2314048	12.778533	5.2542429	3.0731115	3.5337641	39.318687	20.365313	6.9729176	5	0	0	4	12	13.566921	0	0	0	166.54347	29.416998	54.267685	1.7807	0	15.490929	91.731873	50.770454	7.5963712	0	4.4107962	88.215919	0	66.652031	6.7789602	71.586647	0	55.181248	7.5963712	0	88.215919	15.490929	86.797249	91.669998	0.76627731	285.49988	344.88428	1.5470001	4.4308648	-156.77376	-1033.0549	-189.74852	-10.02516	10.02516	-0.13282	53.643845	11.404675	-5.0932927	28.806025	0.19895408	-6.0230789	0.67519736	6.7133851	1.2148106	5.8456097	33.899319	4.3111205	-157.25475	-1012.6257	-155.20341	-9.8765402	9.8765402	-0.36267	0.7312277	2202.897	2.8871372	4.2435122	-146.31494	-1010.5807	-189.10062	-10.15561	10.15561	-0.29216999	442.79517	248.92834	193.86684	279.73404	163.06113	482.67206	375.71393	55.061504	106.95812	0.56217492	0.43782508	0.63174593	0.36825407	1.0900571	0.84850502	274.55771	1.0563817	0.34591243	2.2854738	1.6613545	1.3441859	250.17188
0	O=C(Nc1ccc(OC)cc1)c1ccccc1	153	11	0.45454547	0.83333331	6	3.1770048	7.8377218	578	22	12	30	43.798031	1.4599345	13	5	0.16129032	12	31	1	5	0.16129032	18	0	9.5126486	8.1961527	5.2985473	3.9820509	0	227.263	17	0	14	0	0	0	1	2	0	0	18	12.087576	9.6733618	8.2920246	5.7828231	0	0.54234898	5.1699252	82	1.704529	1.3511543	-1.3511543	0.18970452	0.2574915	33.905746	59.64315	0	8.6190128	0	12.949531	0	73.529427	36.764713	0	0	0	13.566921	2.6406472	0.87932622	0.52355826	0.067078985	0.12067379	0.47644174	0.053594805	212.46205	126.5017	16.207567	29.157099	115.11745	12.949531	1.352	-1.351	1.352	-1.351	0.18934911	0.25758699	0.87932622	0.52355826	0.067078985	0.12067379	0.47644174	0.053594805	212.46205	126.5017	16.207567	29.157099	115.11745	12.949531	0.18934911	0.25758699	13.432098	6.8052931	4	9.3428564	4.6151357	2.6580963	2.5363853	36.01231	17.745691	6.7820354	1	0	0	1	11	13.566921	0	0	5.6825762	180.14342	30.611359	0	2.9475	10.999887	23.269535	0	0	27.047791	35.383869	0	158.78867	0	8.0001755	6.7389202	23.862217	10.999887	0	8.4290028	20.767498	158.78867	5.2587838	35.383869	38.330002	0.70836061	241.61914	320.8295	2.8150001	4.492054	-122.20522	-702.9389	-17.58025	-8.3771	8.3771	-0.27535999	56.987217	10.302216	-1.661647	38.698071	0.036648102	-3.8623364	1.0875453	2.893012	0.13028321	3.9697275	40.359715	4.5768733	-122.46748	-698.25305	-20.70047	-8.7254105	8.7254105	-0.35984001	0.81319082	3203.8198	3.754652	4.2011428	-113.07565	-688.41351	-21.67531	-8.3928404	8.3928404	-0.38264	469.78915	284.82764	184.96152	426.67572	43.113438	385.08698	249.88301	99.866135	135.20398	0.60628825	0.39371175	0.9082281	0.091771886	0.81970173	0.53190458	259.64267	0.9939068	0.019654017	3.9858463	1.3126312	0.55878687	228.65625
0	O=C(Oc1cccc(NC(=O)c2ccccc2)c1)c1ccccc1	153	14	0.5	1	7	3.5638878	8.8508244	1517	33	18	39	56.333878	1.4444584	15	6	0.14634146	18	41	2	6	0.14634146	21	0	12.807649	11.082904	7.4592309	6.1427345	0	317.34399	24	0	20	0	0	0	1	3	0	0	26	16.777811	13.363597	11.720346	8.9326534	0	0.43739632	5.7004399	120	1.4188044	1.820201	-1.820201	0.16414063	0.17693785	11.116631	68.173927	0	8.6190128	0	27.65803	0	85.784325	85.784325	0	0	0	29.637598	0.13689101	0.81877381	0.63533074	0.093952283	0.18122616	0.36466923	0.087273881	259.47821	201.34314	29.774488	57.432518	115.5676	27.65803	1.822	-1.8200001	1.822	-1.8200001	0.16410539	0.17692308	0.81877381	0.63533074	0.093952283	0.18122616	0.36466923	0.087273881	259.47821	201.34314	29.774488	57.432518	115.5676	27.65803	0.16410539	0.17692308	18.781065	9.6297579	5.7619047	12.53642	6.304039	3.719332	3.2929199	48.707893	20.890104	9.3576488	2	0	0	1	16	27.133842	0	0	5.6825762	225.73601	45.319859	0	4.1581001	10.999887	31.014997	0	0	54.095581	0	0	247.00458	0	8.0001755	9.2237701	47.724434	10.999887	0	11.614578	20.767498	247.00458	13.004248	0	55.400002	0.72621721	316.91074	436.98221	4.4910002	4.4931073	-170.57762	-1125.1176	-20.93359	-8.8299198	8.8299198	-0.45359999	81.373001	10.747595	-1.3114434	55.53896	0.077326417	-4.1691446	1.4430441	4.2397156	0.21050204	9.3263617	56.850403	3.9413924	-170.88492	-1112.9824	-27.215389	-8.7635098	8.7635098	-0.35508001	0.54722464	6846.499	4.6448226	4.3124828	-157.94661	-1101.9139	-29.035919	-8.7449799	8.7449799	-0.52380002	598.38959	313.30856	285.08102	534.14508	64.244514	570.84821	518.84747	28.227543	52.000744	0.52358627	0.47641373	0.89263767	0.10736235	0.95397419	0.867073	343.08838	1.0124129	0.049610373	4.6410904	1.8157755	1.033728	313.45312
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1	153	15	0.46666667	0.875	8	3.5867352	8.9562883	1631	39	17	38	70.951004	1.8671316	13	5	0.12195122	17	41	1	5	0.12195122	23	0	13.934497	9.1961527	8.3087254	4.1814094	0	355.37799	25	0	16	0	0	0	5	3	0	1	28	17.38854	10.698306	12.152199	5.932653	0	0.43513325	5.8073549	136	1.3039662	1.8877801	-1.8877801	0.1436414	0.18429698	51.716003	63.671185	13.741035	11.190562	13.166624	6.6995511	0	51.228157	44.270424	18.842079	0	3.8753545	33.931049	2.503756	0.80886436	0.49121106	0.1280355	0.19113563	0.50878894	0.063100122	254.65945	154.65082	40.310158	60.176334	160.18497	19.866175	1.888	-1.888	1.888	-1.888	0.14353813	0.18432203	0.80886436	0.49121106	0.1280355	0.19113563	0.50878894	0.063100122	254.65945	154.65082	40.310158	60.176334	160.18497	19.866175	0.14353813	0.18432203	18.367348	7.9349999	3.8399999	13.877055	5.9198718	2.8377478	3.2860155	47.634308	22.303692	9.2967949	2	0	0	1	14	18.842079	0	0	9.4210396	199.00774	75.950066	0	3.0774	10.999887	60.076431	0	50.935009	3.185575	36.076946	0	146.65897	2.3471277	40.219715	9.3177099	7.0856161	46.102474	51.628086	10.776131	26.158472	141.14548	0	67.603409	97.790001	0.8417601	314.83578	422.18442	3.5009999	6.3616867	-191.2276	-1284.7992	150.28297	-8.8953505	8.8953505	-1.5416501	73.778015	17.521555	0.24272341	44.154858	0.017011423	-8.3691902	-0.21023966	6.0429373	0.38559341	6.2518911	43.912136	5.8549128	-193.13623	-1281.7216	103.01745	-9.3621397	9.3621397	-1.67435	0.81089443	6834.2422	4.3853059	6.1078391	-172.04352	-1249.7173	111.11715	-9.3264904	9.3264904	-1.6892	570.16779	308.49329	261.67447	463.31918	106.84858	582.4353	494.04138	46.818821	88.393936	0.54105705	0.45894295	0.81260151	0.18739849	1.0215157	0.86648428	340.1459	1.1555246	0.06830214	3.9928305	1.8878198	1.0435134	307.54688
0	S(C)c1[nH0][nH0](c(N)c1C(=O)OCC)C(=O)c1cccc([N+](=O)[O-])c1	153	12	0.5	1	6	3.3220642	8.8887978	1340	39	11	38	73.205666	1.9264649	14	10	0.25641027	11	39	3	10	0.25641027	25	0	13.701486	8.5165081	8.0148897	3.5284741	0	350.35498	24	0	14	0	0	0	4	5	0	1	25	17.853006	9.5769854	11.400285	4.6734333	0	0.42571631	5.643856	120	2.0537131	2.2401793	-2.2401793	0.13369395	0.13908111	52.310665	44.571644	39.31274	0	0	34.357582	0	51.726322	12.254904	19.760618	9.4210396	0	67.716011	2.503756	0.6868335	0.48926443	0.21027957	0.31316653	0.51073557	0.10288695	229.35793	163.38264	70.219765	104.57735	170.55263	34.357582	2.2379999	-2.24	2.2379999	-2.24	0.13360143	0.13928571	0.6868335	0.48926443	0.21027957	0.31316653	0.51073557	0.10288695	229.35793	163.38264	70.219765	104.57735	170.55263	34.357582	0.13360143	0.13928571	20.313601	9.087347	4.6011772	15.632656	6.9078798	3.4667938	4.4995213	45.285103	23.992899	8.726757	3	0	0	1	11	36.554882	0	0	17.742489	174.29114	90.658562	0	1.7326	32.897186	38.529442	10.999887	71.861267	54.095581	32.81308	0	70.572739	0	70.630226	8.7202797	65.809937	18.439579	52.056915	6.37115	5.0846677	103.46992	33.930508	97.236732	133.03	0.86502355	333.93527	405.02365	2.8069999	5.0569129	-199.65181	-1321.1699	-11.31486	-8.4875202	8.4875202	-1.65562	54.956955	10.689384	-3.6031702	33.397522	0.078047521	-7.9324875	1.8488812	3.6044486	1.195852	5.3386717	37.000694	4.973815	-201.71439	-1312.3827	-36.220791	-9.3789396	9.3789396	-1.6327	1.3190268	5895.4814	4.1020927	5.6617131	-180.97868	-1286.368	-42.52076	-8.8370199	8.8370199	-1.83103	571.50281	330.98431	240.51846	408.19193	163.31087	740.74292	538.76135	90.465851	201.98154	0.57914734	0.42085266	0.71424311	0.28575692	1.2961317	0.94270998	340.25888	1.1713274	0.068942197	3.3976877	2.5269616	0.89212561	299.10938
0	BrC([N+](=O)[O-])=Cc1cccc(c1)C=C(Br)[N+](=O)[O-]	153	10	0.5	1	5	3.1737585	8.0257387	673	23	6	24	49.310043	2.0545852	6	4	0.16666667	6	24	4	6	0.25	14	0	11.919444	5.4641018	6.1175389	2.9760678	0	377.97598	18	2	10	0	0	0	2	4	0	0	18	13.706742	6.5520415	8.3967543	4.2659864	0	0.50325835	5.1699252	84	2.3792424	1.2828358	-1.2828358	0.24374649	0.20102535	111.75951	33.648384	0	0	0	0	13.486439	16.671984	36.764713	0	0	0	67.862099	0	0.70966977	0.4329114	0.24219759	0.29033023	0.5670886	0.048132654	198.84459	121.29879	67.862099	81.348534	158.89433	13.486439	1.283	-1.284	1.283	-1.284	0.24395947	0.20093457	0.70966977	0.4329114	0.24219759	0.29033023	0.5670886	0.048132654	198.84459	121.29879	67.862099	81.348534	158.89433	13.486439	0.24395947	0.20093457	16.055555	7.5555553	5.6804733	14.91256	6.985549	5.2341371	5.7873569	33.108757	11.651242	7.0305634	0	0	0	0	12	0	0	0	0	194.57381	81.348534	0	3.6266	0	14.171232	0	101.87002	6.37115	5.2525539	0	70.572739	35.286369	91.908188	7.4238801	14.171232	0	101.87002	11.623704	0	70.572739	35.286369	91.908188	91.639999	1.1791025	280.19312	320.56244	5.5209999	6.0101681	-162.91632	-834.45154	81.624901	-10.58043	10.58043	-1.49631	51.782028	4.7165442	-3.3075767	31.694769	0.017676303	-3.1691453	0.9446761	3.0704575	0.60506666	11.337905	35.002346	6.3438168	-162.7108	-826.91687	99.466087	-10.50767	10.50767	-1.54977	1.2286619	4157.9214	3.3166988	6.0659504	-150.72664	-815.55811	61.75354	-10.60841	10.60841	-1.53307	462.18741	254.48717	207.70024	297.4353	164.75211	326.50705	266.6871	46.786926	59.819923	0.55061466	0.44938534	0.6435383	0.3564617	0.7064386	0.57701075	277.91711	1.5636005	0.097240567	2.8260424	1.7263366	0.88125664	241.73438
0	O=[N+]([O-])c1cccc(c1)c1oc(cc1)C=C(C(=O)C)C(=O)C	153.5	11	0.45454547	0.83333331	6	3.35114	8.6083422	1141	31	11	35	55.809547	1.5945585	13	7	0.19444445	11	36	4	8	0.22222222	21	0	12.029907	9.5414515	6.464653	5.059401	1	299.28198	22	0	16	0	0	0	1	5	0	0	23	16.275656	10.991199	10.379918	6.9206867	0	0.4530769	5.523562	110	1.8498659	1.7010863	-1.7010863	0.15978105	0.26771587	52.310665	36.094276	16.917038	16.917038	0	6.6995511	0	74.260063	24.509808	0	0	0	61.064888	2.503756	0.75875825	0.55733365	0.21824114	0.24124175	0.44266635	0.023000611	221.0089	162.33852	63.568645	70.268196	128.93857	6.6995511	1.704	-1.7	1.704	-1.7	0.15962441	0.26764706	0.75875825	0.55733365	0.21824114	0.24124175	0.44266635	0.023000611	221.0089	162.33852	63.568645	70.268196	128.93857	6.6995511	0.15962441	0.26764706	18.340265	8.203125	4.9967127	12.27725	5.3760047	3.2244384	3.0001161	41.938309	19.29969	7.9877396	2	0	0	0	12	27.133842	0	0	0	177.92148	76.96843	0	3.4161999	0	18.460838	47.724434	50.935009	5.4488211	12.692922	0	114.4935	17.643185	69.408775	8.0137396	64.317398	0	50.935009	8.6343956	11.391144	105.85911	29.018406	66.652031	93.099998	0.79074383	291.2771	378.4816	2.5280001	3.5372772	-174.78877	-1069.2229	-20.11767	-9.2052498	9.2052498	-1.53174	49.966858	9.0982952	-7.1913686	27.413464	0.067705132	-9.6124773	0.80096328	3.103075	0.28719023	9.4833536	34.604832	3.5090275	-175.25308	-1061.5413	-22.858311	-9.21031	9.21031	-1.54173	0.89106798	5614.8154	4.3313913	3.7515552	-161.39322	-1047.0767	-48.836971	-9.2756796	9.2756796	-1.55395	532.64557	278.19055	254.45502	388.21133	144.43422	474.03668	432.57352	23.735533	41.463169	0.52228081	0.47771922	0.72883618	0.27116385	0.88996649	0.81212264	312.39709	1.0913987	0.040182747	4.0918393	1.5052074	0.82023519	274.21875
0	O=C1N(N=C(C)C1=Cc1ccccc1O)c1ccccc1	153.5	11	0.45454547	0.83333331	6	3.1924453	8.4893274	933	32	12	35	52.735069	1.5067163	14	4	0.10810811	12	37	3	5	0.13513513	22	0	11.523392	9.7735023	6.6139355	5.3153839	0	278.311	21	0	17	0	0	0	2	2	0	0	23	14.819627	11.53517	10.164703	7.5268402	0	0.48250595	5.523562	110	1.6056552	1.5032341	-1.5032341	0.18679857	0.23898126	15.004698	66.720024	0	0	10.324173	12.949531	0	67.767296	73.529427	0	9.4210396	0	13.566921	7.7675405	0.83898914	0.62101358	0.07700564	0.16101088	0.37898639	0.084005237	232.44247	172.05222	21.334461	44.608166	104.99842	23.273705	1.502	-1.503	1.502	-1.503	0.18708389	0.23885562	0.83898914	0.62101358	0.07700564	0.16101088	0.37898639	0.084005237	232.44247	172.05222	21.334461	44.608166	104.99842	23.273705	0.18708389	0.23885562	15.879017	7.0507812	3.5045972	10.854949	4.7194128	2.3078995	2.4394755	43.059101	18.242899	8.1206617	3	0	0	1	13	22.987961	0	0	0	191.91048	34.807152	13.566921	3.1982999	28.387018	8.0155315	23.862217	0	3.185575	19.848583	0	158.78867	17.643185	41.326191	8.3120804	23.862217	42.048233	3.0017917	11.614578	2.7567475	158.78867	25.658716	33.326015	52.900002	0.72773278	277.05063	382.4357	3.582	3.308727	-148.32849	-976.2301	56.74548	-8.4233503	8.4233503	-0.72716999	71.945244	22.038052	-0.31323397	39.172447	0.007677694	-3.0092981	0.026931066	4.0331788	0.20924358	6.6669602	39.485683	3.2156801	-148.65002	-972.4621	15.69182	-8.4134998	8.4134998	-0.7518	0.36175796	3535.1462	3.5640066	3.2900853	-136.12959	-955.74097	27.41218	-8.4767103	8.4767103	-0.90186	516.71753	301.94061	214.7769	454.45639	62.261131	453.51483	322.80969	87.163719	130.70512	0.58434367	0.41565633	0.87950647	0.12049355	0.87768424	0.62473142	300.99374	1.0025837	0.082732975	3.4280427	2.014607	0.98601961	277.59375
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C1OC1)C1OC1	153.5	7	0.42857143	0.75	4	2.7163601	8.0872231	557	29	6	26	47.482376	1.8262453	8	4	0.14285715	6	28	2	4	0.14285715	20	0	9.0675316	5.7236147	5.2748127	3.0485475	1	252.18199	18	0	10	0	0	0	2	6	0	0	20	12.861443	6.2925286	8.575387	3.7828231	0	0.53921634	5.321928	100	1.7680765	1.803774	-1.803774	0.15704669	0.20322078	0	88.753723	9.8098574	0	0	13.399102	0	12.254904	0	0	0	0	67.862099	5.0075121	0.56228149	0.43191296	0.36973283	0.43771848	0.56808704	0.067985654	110.81849	85.124512	72.869606	86.268707	111.96268	13.399102	1.803	-1.803	1.803	-1.803	0.15696062	0.20354964	0.56228149	0.43191296	0.36973283	0.43771848	0.56808704	0.067985654	110.81849	85.124512	72.869606	86.268707	111.96268	13.399102	0.15696062	0.20354964	13.005	4.8355556	2.1768708	9.9856777	3.6503737	1.6227398	2.0250807	29.946344	15.089656	5.547565	2	0	0	0	10	5.0075121	0	0	0	105.12412	81.2612	0	1.8365999	0	14.171232	21.999775	143.72253	6.37115	0	0	35.286369	12.937299	5.513495	5.7358799	36.171009	0	101.87002	19.308449	5.513495	35.286369	41.852516	0	116.7	0.94125384	197.0872	267.92136	1.564	5.0099473	-161.16949	-897.08905	35.766991	-11.20953	11.20953	-1.83825	41.01162	7.4604712	-8.8172312	15.54935	0.072385907	-11.481831	-0.88966906	4.2014446	0.70178032	14.617637	24.366581	5.1997876	-161.67659	-888.75775	39.537609	-11.1459	11.1459	-2.01174	1.174981	2336.1741	3.0436561	5.157032	-146.80357	-873.14532	6.0459199	-11.31086	11.31086	-1.88855	424.93982	231.10765	193.83218	232.52573	192.41411	416.6871	349.4794	37.275478	67.207687	0.54385972	0.45614028	0.54719681	0.45280316	0.98057908	0.82242095	240.29414	1.2772751	0.086627297	2.5018632	1.8099231	0.73636132	197.4375
0	Brc1ccc(NC(=O)CNc2ccccc2)cc1	153.5	12	0.5	1	6	3.340755	7.9923563	723	21	12	31	50.171402	1.6184323	13	5	0.15625	12	32	1	5	0.15625	19	0	11.275469	7.9032593	6.3752623	4.0856042	0	305.17499	18	1	14	0	0	0	2	1	0	0	19	12.794683	9.3804693	8.7371836	5.857738	0	0.52150291	5.2479277	86	1.5848485	1.3622278	-1.3622278	0.17575711	0.23863839	15.65131	60.111572	8.6190128	8.6190128	12.949531	0	0	73.529427	80.389565	0	0	0	13.703812	0.13689101	0.9021219	0.61291003	0.050567012	0.097878128	0.38708994	0.047311116	246.91989	167.75969	13.840703	26.790234	105.95044	12.949531	1.364	-1.3609999	1.364	-1.3609999	0.17521994	0.238795	0.9021219	0.61291003	0.050567012	0.097878128	0.38708994	0.047311116	246.91989	167.75969	13.840703	26.790234	105.95044	12.949531	0.17521994	0.238795	14.409972	7.5555553	5.2674899	11.877693	6.1518812	4.2500768	4.059453	39.36031	17.779692	7.6596079	1	0	0	2	12	13.566921	0	0	11.365152	208.45302	26.348633	0	3.573	0	41.280285	23.862217	18.439579	0	0	0	161.84377	0	51.46759	7.8427401	23.862217	0	0	0	44.590099	158.78867	23.698362	45.954094	41.130001	0.85857695	273.71011	355.44281	3.132	2.9258814	-132.61804	-761.25482	27.921749	-8.6761904	8.6761904	-0.21984001	58.804932	11.116458	-0.68749583	36.029972	0.004877431	-3.2503378	0.61229014	3.2769346	2.194133	7.7643986	36.717468	4.5732102	-132.55261	-757.5127	32.016029	-8.8108501	8.8108501	-0.15827	0.5617488	6512.04	4.6193838	2.4961419	-122.71656	-745.72479	23.579	-8.8324804	8.8324804	-0.25867999	513.03394	246.89853	266.13538	475.99774	37.036179	336.76959	362.21027	19.236856	25.440666	0.48125187	0.5187481	0.92780948	0.072190508	0.65642756	0.70601618	291.22476	1.1956657	0.06797111	3.9442639	1.2008666	1.0283197	255.23438
0	O=C(OC)C=C(N(Nc1ccccc1N=Nc1ccccc1)c1ccccc1)C(=O)OC	153.5	14	0.5	1	7	3.5544224	9.7496405	2936	47	18	54	86.617332	1.6040246	22	12	0.21428572	18	56	4	14	0.25	34	0	17.634888	14.160254	9.6770945	6.4760675	1	430.46399	32	0	24	0	0	0	4	4	0	0	34	22.760939	16.648054	15.617723	9.4326534	0	0.35236704	6.0874629	156	1.6999537	2.5367475	-2.5367475	0.12078211	0.12423654	68.949768	102.97221	22.018116	0	0	14.708499	14.708499	73.529427	98.03923	18.842079	0	3.8753545	27.133842	5.0075121	0.85452211	0.50341314	0.080075473	0.14547789	0.49658686	0.065402426	384.35083	226.42744	36.016708	65.433708	223.35709	29.416998	2.5369999	-2.539	2.5369999	-2.539	0.1206149	0.12406459	0.85452211	0.50341314	0.080075473	0.14547789	0.49658686	0.065402426	384.35083	226.42744	36.016708	65.433708	223.35709	29.416998	0.1206149	0.12406459	26.602076	14.411157	8.3227043	18.564281	9.9305859	5.684104	5.7610679	64.517448	32.438553	12.250854	4	0	0	1	17	45.975922	0	0	9.4210396	308.44427	67.922264	0	5.1654	3.0017917	33.379158	69.724205	0	0	106.8505	0	264.64777	0	11.02699	12.17187	69.724205	33.326015	3.0017917	2.7567475	28.915218	264.64777	15.490929	70.767738	92.589996	0.74148524	449.78455	580.54291	4.948	2.348289	-237.64151	-1945.9744	38.227058	-8.8482904	8.8482904	-0.67136002	111.27129	10.888268	-1.090211	65.246307	0.10004842	-4.8678389	0.81558561	6.3712926	1.4750843	27.849787	66.336517	2.2184153	-238.17549	-1936.4976	16.27754	-8.9199495	8.9199495	-0.72584999	0.23629215	8071.481	4.3302026	2.5636714	-216.90039	-1907.4801	13.51295	-8.8215599	8.8215599	-0.72837001	745.08557	473.25787	271.82773	690.3891	54.696487	1200.6552	690.17059	201.43015	510.48462	0.63517249	0.36482751	0.92659032	0.073409669	1.6114326	0.92629707	468.23047	1.0132662	0.28262961	3.6312673	2.4835355	1.9304878	424.82812
0	[I-].O=C(OC)CCC([N+]1(C)CCCC1)CCC(=O)OC	153.5	10	1	0	0	3.0848317	8.2149324	751	24	0	46	70.56945	1.5341184	26	12	0.26666668	0	45	2	12	0.26666668	43	0	14.849874	10.234204	6.9944644	4.0236034	1	399.26898	20	0	14	0	0	1	1	4	0	0	19	14.303119	10.388906	9.0141859	4.1329932	0	0.45294255	5.2479277	88	0.000000168	2.4920433	-2.4920433	0.10517842	0.40127712	153.38783	112.4847	0	0	0	29.416998	0	0	0	0	0	0	27.133842	63.095566	0.68964845	0.23404662	0.23404662	0.31035158	0.76595336	0.076304935	265.87253	90.229408	90.229408	119.64641	295.28952	29.416998	2.494	-2.493	2.494	-2.493	0.10505213	0.40112314	0.68964845	0.23404662	0.23404662	0.31035158	0.76595336	0.076304935	265.87253	90.229408	90.229408	119.64641	295.28952	29.416998	0.10505213	0.40112314	20	9.8495998	6.549346	21.458858	10.608271	7.0733805	11.382069	51.634617	36.811382	9.0676031	2	1	1	0	12	27.133842	58.088055	0	0	247.36584	34.424511	0	-1.4942	69.871078	15.490929	73.706177	36.879158	0	103.66492	0	0	113.21043	0	7.1440401	139.59529	0	0	3.9819686	0	113.21043	52.370083	103.66492	52.599998	0.92697668	385.51892	430.72171	2.6240001	12.378432	-172.84192	-1225.8636	-129.51022	-6.6447101	6.6447101	0.03672	51.969746	12.961281	0.58842301	30.219351	0.020327194	-51.061901	1.122201	8.409482	3.9247739	-0.76289606	29.630928	15.11246	-173.14731	-1197.4688	-65.636581	-5.9775901	5.9775901	-0.64585	5.2109466	5195.48	3.6072814	16.021502	-159.87267	-1197.25	-173.22343	-5.1683402	5.1683402	-0.82867002	573.75415	430.43951	143.31465	418.13028	155.62392	1073.5162	357.28342	287.12488	716.23273	0.75021595	0.24978407	0.72876203	0.27123797	1.8710386	0.62271166	382.71875	1.2323117	0.19850689	2.7142565	2.2985921	1.2093129	324
0	c1ccc2c(c1)cccc2c1cccc2ccccc21	154	9	0.44444445	0.80000001	5	2.9128821	8.3761988	738	34	20	34	33.232204	0.97741783	14	1	0.027027028	22	37	0	1	0.027027028	15	0	11.082904	11.082904	6.8927345	6.8927345	0	254.332	20	0	20	0	0	0	0	0	0	0	23	13.363597	13.363597	9.9326534	9.9326534	0	0.51481563	5.523562	110	1.5278907	0.86966276	-0.86966276	0.071729362	0.070333131	0	59.715405	0	0	0	0	0	13.251238	171.56865	0	0	0	0	0	1	0.75580049	0	0	0.24419953	0	244.53529	184.81989	0	0	59.715405	0	0.86799997	-0.86799997	0.86799997	-0.86799997	0.071428575	0.070276499	1	0.75580049	0	0	0.24419953	0	244.53529	184.81989	0	0	59.715405	0	0.071428575	0.070276499	13.648394	6.0117188	2.6030245	8.8466997	3.7982657	1.6139433	1.6801057	44.535103	15.304898	8.398242	0	0	0	0	20	0	0	0	0	234.57016	0	0	5.6599998	0	0	0	0	0	0	0	263.6676	0	0	8.6890001	0	0	0	0	16.663008	247.00458	0	0	0	0.65570056	244.53529	387.87827	6.3060002	0.076589815	-119.33133	-832.89404	88.809807	-8.6438303	8.6438303	-0.35857001	73.451363	1.6886607	0.50342643	56.169594	0.001614402	0.51543826	-0.90599	8.546113	0.057241686	7.9513726	55.666168	0.024103941	-119.37489	-828.32373	84.883621	-8.5260801	8.5260801	-0.41429001	0.005240832	2566.6475	3.1767468	0.067631356	-112.04111	-817.79034	85.944107	-8.7632599	8.7632599	-0.50114	490.31607	259.66083	230.65521	490.31607	0	225.3856	200.20872	29.005623	25.17688	0.52957851	0.47042149	1	0	0.45967412	0.40832585	285.1012	0.95692223	0.25911602	2.8930032	1.6076856	1.4726381	265.78125
0	O=C(Nc1ccccc1)C	154	6	0.5	1	3	2.4245358	6.2958374	126	9	6	19	28.181297	1.4832262	9	3	0.15789473	6	19	1	3	0.15789473	12	0	5.7949996	4.8867512	3.1148078	2.4106836	0	135.166	10	0	8	0	0	0	1	1	0	0	10	7.3973413	5.6902347	4.7876935	3.3938468	0	0.72192812	4.321928	44	2.1712205	0.85743386	-0.85743386	0.25906911	0.38063046	38.243385	21.326929	0	8.6190128	12.949531	0	0	24.509808	36.764713	0	0	0	13.566921	0.13689101	0.82927352	0.48026952	0.087779008	0.17072651	0.51973045	0.0829475	129.46385	74.978333	13.703812	26.653343	81.138863	12.949531	0.85799998	-0.85699999	0.85799998	-0.85699999	0.25874126	0.38039672	0.82927352	0.48026952	0.087779008	0.17072651	0.51973045	0.0829475	129.46385	74.978333	13.703812	26.653343	81.138863	12.949531	0.25874126	0.38039672	8.1000004	4	3.1111112	5.5951948	2.6337521	1.9686631	1.4736356	21.983137	11.456863	4.0969515	1	0	0	1	6	13.566921	0	0	5.6825762	108.45092	19.649082	0	1.645	0	23.269535	23.862217	0	0	0	0	88.215919	0	36.082764	4.0745702	23.862217	0	0	0	20.767498	88.215919	5.2587838	33.326015	29.1	0.69246918	156.11719	195.19424	1.197	3.3364692	-72.650162	-334.31143	-15.11749	-8.7682104	8.7682104	0.32297	23.338726	3.2921817	-2.7928967	16.635574	0.00000742	-2.2297249	0.30894682	1.3959122	0.069704749	1.7061032	19.428471	2.9845541	-72.81987	-332.65973	-13.24866	-8.6942101	8.6942101	0.18743999	0.49763855	781.18286	2.4040451	3.1704972	-66.884315	-324.84174	-19.323629	-8.7242203	8.7242203	0.17158	330.16525	214.10216	116.0631	288.06927	42.095989	183.69966	99.46608	98.039062	84.233574	0.64846969	0.35153031	0.87250024	0.12749976	0.55638701	0.30126148	167.90164	0.9313764	0.012707352	2.5716555	1.28205	0.28989473	145.125
0	S=C(OCCC(=O)C1(C)CCC(C)C1(C)C)Nc1ccccc1	154	13	0.46153846	0.85714287	7	3.493535	8.7143898	1357	37	6	50	71.100227	1.4220045	27	11	0.21568628	6	51	2	11	0.21568628	43	0	15.33377	12.792529	8.7013597	6.8920641	0	333.496	23	0	19	0	0	0	1	2	0	1	24	17.087576	13.673362	10.770693	7.8912473	0	0.43892586	5.5849624	118	1.728431	1.5383713	-1.5383713	0.092235193	0.2239908	96.443199	59.734589	48.462044	0	0	0	0	41.912434	111.75542	0	0	0.13689101	13.566921	2.503756	0.95672387	0.45358747	0.043276124	0.043276124	0.54641253	0	358.30768	169.87543	16.207567	16.207567	204.63983	0	1.54	-1.54	1.54	-1.54	0.092207789	0.22402598	0.95672387	0.45358747	0.043276124	0.043276124	0.54641253	0	358.30768	169.87543	16.207567	16.207567	204.63983	0	0.092207789	0.22402598	19.326389	7.9200001	4.3456788	17.177704	6.9998355	3.8244045	5.2278738	57.047413	34.19059	9.7793655	2	0	0	1	16	44.951431	0	0	5.6825762	268.36877	32.587418	0	4.5935998	0	26.469564	34.862103	20.926258	4.4107962	0	0	88.215919	56.605217	181.25284	9.8525696	34.862103	0	4.4107962	0	20.767498	144.82114	29.385071	178.49609	70.419998	0.70175111	374.51526	475.23398	4.1469998	5.0149508	-166.7995	-1294.8508	-50.990139	-8.7919502	8.7919502	-0.45247999	86.108482	24.972921	-2.367543	44.367832	0.023713516	-0.35134625	0.10928963	6.9672294	0.39480838	9.6674967	46.735374	4.5943389	-168.72913	-1283.0233	-22.032829	-8.7361002	8.7361002	-0.38411	0.42154393	5965.1841	4.2292819	5.7595787	-156.24246	-1272.0521	-50.787891	-8.8326998	8.8326998	-0.88823003	592.69354	417.16928	175.52426	567.93469	24.75881	642.44067	270.30734	241.64502	372.13333	0.70385325	0.29614675	0.95822662	0.041773375	1.0839341	0.45606598	383.86261	0.97114134	0.068580233	4.0549612	1.7263979	1.0619062	343.40625
0	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O(C)c1cc2CC[N+](C)C(CC(C)C)c2cc1OCc1ccccc1	154	12	0.66666669	2	4	3.2714117	9.4827232	1932	64	18	73	120.72193	1.653725	32	13	0.17333333	18	75	3	13	0.17333333	54	0	23.195156	17.679279	12.904854	8.6870642	0	568.58301	41	0	28	0	0	0	4	9	0	0	43	30.266855	19.543242	19.42083	11.036843	0	0.29130438	6.4262648	206	0.0000000117	3.9462795	-3.9462795	0.08835797	0.20770906	99.986588	169.01855	24.328386	0	0	20.098654	8.6190128	28.926888	98.769875	0	0	0	101.79314	18.574432	0.73849994	0.43511242	0.2111284	0.26150006	0.56488758	0.050371662	421.03027	248.06435	120.36758	149.08525	322.05118	28.717667	3.947	-3.9419999	3.947	-3.9419999	0.088421583	0.20801623	0.73849994	0.43511242	0.2111284	0.26150006	0.56488758	0.050371662	421.03027	248.06435	120.36758	149.08525	322.05118	28.717667	0.088421583	0.20801623	35.478638	16.9	10	27.328993	12.927911	7.611742	8.617239	82.235374	44.860622	14.791848	0	1	1	0	25	13.566921	13.566921	0	0	372.24402	152.27487	0	5.3490701	25.12409	21.256849	42.683342	171.2446	13.967521	87.14946	0	158.78867	22.850374	106.33539	14.82754	67.064507	21.999775	157.21582	24.025549	8.2702427	217.45172	18.439579	134.93309	183.42	0.78745079	570.11554	722.0553	6.9167399	20.543247	-335.0062	-3097.1404	-17.46969	-8.5677404	8.5677404	-1.24915	152.09776	25.914799	6.8636122	86.79567	1.0993537	-49.10181	1.1846373	10.295102	31.057356	26.808208	79.93206	21.361914	-335.95218	-3056.073	33.959389	-8.4740601	8.4740601	-1.65233	5.3090425	15654.454	5.2471323	19.753206	-307.57962	-3053.5793	-69.639557	-8.7863398	8.7863398	-1.3740799	863.18079	477.98441	385.19635	611.10071	252.08008	1886.6045	1518.4441	92.788063	368.16046	0.55374777	0.44625226	0.70796376	0.29203624	2.1856425	1.7591263	592.21368	1.0816631	0.21582462	4.1837907	2.3740356	1.9436607	525.65625
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(=O)O)C(=O)OCC	154	9	0.44444445	0.80000001	5	2.9179964	8.393383	764	32	6	28	51.386658	1.8352377	8	8	0.2857143	6	28	4	8	0.2857143	18	0	10.061186	5.8618073	5.1639719	2.8618073	0	284.17999	20	0	10	0	0	0	2	8	0	0	20	15.447229	6.585422	9.2897997	3.6734333	0	0.4689956	5.321928	96	2.9474204	2.254081	-2.254081	0.13327281	0.14521384	12.796158	52.323811	4.4170794	0	10.324173	28.107601	14.708499	31.002581	0	0	0	0	94.995941	10.271297	0.38826314	0.52624571	0.40652016	0.61173683	0.47375432	0.20521669	100.53963	136.26982	105.26723	158.4075	122.67732	53.140274	2.2520001	-2.253	2.2520001	-2.253	0.13321492	0.14513981	0.38826314	0.52624571	0.40652016	0.61173683	0.47375432	0.20521669	100.53963	136.26982	105.26723	158.4075	122.67732	53.140274	0.13321492	0.14513981	18.049999	7.8520408	4.4963264	12.870317	5.4900208	3.0987828	3.5329154	31.550344	15.089656	6.076354	3	0	0	2	8	13.566921	0	0	0	95.55706	113.18195	27.133842	1.3779	0	29.662161	10.999887	148.1815	54.095581	0	0	35.286369	0	38.839512	6.2666602	72.895554	0	127.25524	6.37115	5.513495	35.286369	36.417187	33.326015	155.24001	0.96028823	258.94714	295.93198	1.8049999	2.9149926	-189.10368	-1075.2096	-121.39106	-11.92254	11.92254	-2.6201401	55.837074	14.898549	-18.254023	21.76605	0.28497446	-9.5483351	1.4598135	2.229003	5.1590509	15.198685	40.020073	4.1869783	-189.73738	-1065.604	-103.35575	-11.77195	11.77195	-2.6365199	0.79043883	3052.9495	3.2776537	2.3867753	-172.41501	-1048.925	-149.97063	-11.90233	11.90233	-2.6553299	456.37244	198.46957	257.90289	189.55336	266.81909	446.95346	581.05518	59.433311	134.10172	0.43488508	0.56511492	0.41534796	0.58465201	0.97936118	1.273204	255.6178	1.3338848	0.04986351	3.0151544	1.7815342	0.67328817	213.04688
0	Clc1cccc(NC(=O)C(C(F)(F)F)C(F)(F)F)c1	154	8	0.5	1	4	2.9299452	8.2186832	694	27	6	25	51.857574	2.0743029	6	5	0.2	6	25	1	5	0.2	18	0	9.6966801	5.3867512	5.0923567	2.6873927	0	305.60498	19	0	10	1	6	0	1	1	0	0	19	14.844935	6.1378284	8.5148735	3.5436769	0	0.48546076	5.2479277	96	2.7051032	1.8578186	-1.8578186	0.22047454	0.17513394	11.219297	21.326929	0	8.6190128	12.949531	0	18.091003	36.764713	41.836849	0	71.451813	0	13.566921	0.13689101	0.81037557	0.6939953	0.058076113	0.18962444	0.3060047	0.13154833	191.21861	163.75719	13.703812	44.744347	72.205772	31.040535	1.859	-1.859	1.859	-1.859	0.22054869	0.17482518	0.81037557	0.6939953	0.058076113	0.18962444	0.3060047	0.13154833	191.21861	163.75719	13.703812	44.744347	72.205772	31.040535	0.22054869	0.17482518	17.052631	6.1854935	5.1199999	14.467305	5.1966453	4.2687626	3.9569185	29.024757	15.815242	5.5940928	1	0	0	1	15	13.566921	0	0	5.6825762	189.08704	19.649082	0	4.0455999	0	38.788567	23.862217	0	4.4107962	0	0	74.073341	0	131.66608	5.60217	23.862217	89.760681	19.929829	0	24.268105	70.572739	5.2587838	39.148643	29.1	1.0959004	235.96297	278.862	3.1705201	2.9892676	-224.46399	-1122.3184	-322.25751	-9.4379702	9.4379702	-0.54593003	32.497749	5.9010835	-9.8267622	16.121231	0.015907694	-5.9155378	0.23511492	1.6000732	1.1622514	8.6243382	25.947994	2.860626	-222.20952	-1107.6866	-296.83176	-9.5529099	9.5529099	-0.78192002	0.54016507	3843.0381	3.5461502	3.5449622	-203.53418	-1073.7922	-330.05649	-9.3758802	9.3758802	-0.65846002	435.38177	114.93176	320.45001	405.63577	29.745989	213.65814	595.71655	205.51825	382.05841	0.26397929	0.73602074	0.93167835	0.068321623	0.49073747	1.3682625	240.42104	1.4663907	0.049414732	2.9934249	1.3715925	0.66542113	208.40625
0	S=C(N1CCOCC1)c1ccc2OCOc2c1	154	9	0.44444445	0.80000001	5	2.9572878	7.864327	519	24	6	30	51.326565	1.7108855	13	2	0.0625	6	32	1	2	0.0625	25	0	10.164289	7.2675848	6.0194173	2.9880338	0	251.306	17	0	12	0	0	0	1	3	0	1	19	11.664926	7.9662552	8.3433371	3.7996597	0	0.56150466	5.2479277	90	1.5684507	1.4398389	-1.4398389	0.11114509	0.26198635	43.446194	68.291061	48.301552	21.201273	0	0	0	35.393959	12.254904	0	0	0	0	7.5112681	0.96822649	0.23333369	0.031773526	0.031773526	0.76666629	0	228.88895	55.160133	7.5112681	7.5112681	181.24008	0	1.437	-1.438	1.437	-1.438	0.11134308	0.26216969	0.96822649	0.23333369	0.031773526	0.031773526	0.76666629	0	228.88895	55.160133	7.5112681	7.5112681	181.24008	0	0.11134308	0.26216969	12.055402	5.3254437	2.5599999	10.856484	4.7624998	2.2767205	3.0414121	36.194309	23.079691	6.6762195	2	0	0	0	9	33.888268	0	0	0	162.65843	30.600164	0	1.1950001	21.999775	3.8376627	10.999887	101.71578	3.185575	0	0	52.929554	0	55.678886	6.6658001	10.999887	25.12409	0	13.672431	0	52.929554	102.42913	45.192028	63.02	0.80522692	236.40021	312.09338	0.93300003	3.6787624	-133.3963	-799.32874	-45.997169	-8.4730301	8.4730301	-0.49072	59.506977	9.9360323	2.8152223	35.486725	0.004227282	-3.6631262	1.1685431	4.1780658	0.14062926	8.7333841	32.671501	2.9261053	-135.26553	-798.25732	-57.858669	-8.96453	8.96453	-0.59829998	0.43039358	2626.4004	3.2328017	4.484786	-123.55881	-781.2926	2.4767699	-8.66362	8.66362	-0.91741002	446.75916	361.39359	85.36557	400.6658	46.093342	519.32257	122.75569	276.02802	396.56689	0.80892259	0.19107738	0.89682734	0.10317269	1.1624218	0.27476928	253.65306	1.1010875	0.13695465	3.0236409	1.2953153	1.1189704	228.23438
0	[S+2]1([O-])([O-])CCc2ccccc2CC1	154	6	0.33333334	0.5	4	2.4238684	7.1121526	226	20	6	25	37.857574	1.514303	12	0	0	6	26	0	0	0	20	0	8.1790695	6.1378284	6.2665076	3.534457	0	196.27	13	0	10	0	0	0	0	2	0	1	14	9.3115549	6.8115549	6.1734333	4.4663267	0	0.64772749	4.8073549	68	2.0012755	1.4278382	-1.4278382	0.12059077	0.33521771	17.061544	34.464172	17.061544	21.35475	0	0	0	4.4170794	49.019615	0	6.5127993	0	0	32.016521	0.82399607	0.50556326	0.1760039	0.1760039	0.49443671	0	149.89151	91.966019	32.016521	32.016521	89.942009	0	1.428	-1.428	1.428	-1.428	0.12044818	0.33543417	0.82399607	0.50556326	0.1760039	0.1760039	0.49443671	0	149.89151	91.966019	32.016521	32.016521	89.942009	0	0.12044818	0.33543417	9.5510206	3.6300001	2.2684309	8.9142799	3.3671091	2.0931699	2.3088732	30.105516	19.594484	5.3378024	2	0	0	0	10	32.016521	0	0	0	134.83716	6.5127993	0	1.19994	0	48.171688	6.8792672	34.467129	6.37115	37.736813	0	70.572739	0	0	5.25038	48.171688	0	0	6.37115	0	108.30955	34.467129	6.8792672	34.139999	0.77952695	181.90802	251.7809	1.232	4.4082952	-98.878464	-551.1181	-48.209499	-9.7961597	9.7961597	-0.68794	15.829392	3.2896218	-12.77642	9.2223663	0.000712365	-21.66818	0.20855126	2.189184	0.15281866	0.91895694	21.998787	7.288486	-100.41058	-541.82922	77.543732	-10.02348	10.02348	-1.67503	2.0988183	1278.1682	2.5519199	5.2628741	-92.909592	-533.67023	-45.517841	-9.9511003	9.9511003	-0.19430999	369.14606	226.07642	143.06964	302.54266	66.603401	322.8371	204.30344	83.006767	118.53367	0.61243081	0.38756919	0.81957442	0.1804256	0.87455118	0.5534488	202.22083	1.1156657	0.14275771	2.1497514	1.5514814	0.81224686	175.92188
0	[S+2]([O-])([O-])([O-])OC.O=Cc1ccc([N+](C)(C)C)cc1	154	7	0.71428573	2.5	2	2.4859188	7.1246634	229	18	6	35	60.374649	1.72499	17	7	0.20588236	6	34	1	7	0.20588236	27	0	11.599951	7.8867512	6.3192406	2.1100423	1	275.32498	18	0	11	0	0	0	1	5	0	1	17	14.397341	8.6902342	8.0976839	3.0412414	0	0.48445687	5.0874629	82	0.0000000191	1.8081462	-1.8081462	0.08307039	0.17395791	39.514507	141.67885	10.964937	18.504883	0	0	0	49.507465	0	0	0	0	61.591705	4.945097	0.79634136	0.35519323	0.20365867	0.20365867	0.6448068	0	260.17065	116.04427	66.536804	66.536804	210.66318	0	1.809	-1.808	1.809	-1.808	0.082918741	0.17422566	0.79634136	0.35519323	0.20365867	0.20365867	0.6448068	0	260.17065	116.04427	66.536804	66.536804	210.66318	0	0.082918741	0.17422566	18	7.5555553	8.7074833	16.251617	6.7782784	7.7749109	6.1198888	38.705482	31.532518	6.9225287	2	3	1	0	10	66.536804	48.024784	0	0	224.8578	23.212318	0	0.7888	0	72.25753	38.491215	0	27.047791	134.07542	0	70.572739	0	2.7567475	6.8101702	104.66516	0	0	3.185575	2.7567475	70.572739	0	164.02122	77.510002	0.80488825	326.70746	342.0661	0.73000002	14.829507	-158.02126	-953.97034	-140.66321	-9.8244495	9.8244495	-1.98234	53.248894	12.356355	-1.2885659	34.637768	0.001370949	-33.338055	1.5474609	4.6149602	3.2674527	0.090978533	35.926334	17.977156	-159.73198	-929.24835	67.659523	-9.3887501	9.3887501	-2.3201699	4.2442889	4152.9551	3.8837905	17.090803	-146.59244	-915.6416	-146.22028	-9.1194696	9.1194696	-2.28704	502.02594	303.18442	179.12747	385.37564	116.65032	548.46057	323.86246	124.05694	224.59813	0.60392177	0.3568092	0.76764083	0.23235914	1.0924945	0.64511102	302.9025	1.0931696	0.094835162	3.2134683	1.8859919	0.9895978	251.85938
0	O=C1CCc2c1c(C)c(C)c(C)c2C	154.2	6	0.33333334	0.5	4	2.2940331	7.362936	258	25	6	30	35.101002	1.1700333	16	4	0.12903225	6	31	1	4	0.12903225	24	0	9.3224621	8.9142132	5.161231	4.9571066	0	188.26999	14	0	13	0	0	0	0	1	0	0	15	10.455666	9.4556656	6.536581	5.9592309	0	0.61744827	4.9068904	76	2.2536995	0.66892123	-0.66892123	0.24517414	0.43657035	79.156029	0	0	8.458519	0	0	0	94.734718	0	0	0	0	13.566921	0	0.93075138	0.55279577	0.069248594	0.069248594	0.44720423	0	182.34927	108.30164	13.566921	13.566921	87.614548	0	0.67199999	-0.66900003	0.67199999	-0.66900003	0.24404761	0.43647236	0.93075138	0.55279577	0.069248594	0.069248594	0.44720423	0	182.34927	108.30164	13.566921	13.566921	87.614548	0	0.24404761	0.43647236	10.515555	3.5387523	1.4545455	8.1589165	2.6869888	1.0862482	1.5659227	34.350689	18.449312	5.8110471	1	0	0	0	12	13.566921	0	0	0	162.50203	8.458519	0	3.04915	0	5.6876111	0	0	42.975666	18.868406	0	0	18.868406	133.30406	5.8041501	23.862217	0	0	19.113449	0	37.736813	5.6876111	133.30406	17.07	0.65563452	195.91618	287.15695	2.809	3.2512836	-95.650978	-585.52142	-38.168388	-9.0807505	9.0807505	-0.25113001	42.165413	9.5288706	-0.76704425	27.312082	0.025690351	-1.440684	0.26031226	4.3437662	0.01577487	0.69469315	28.079126	2.7964468	-95.894943	-581.13306	-33.484859	-9.3512802	9.3512802	-0.55355	0.5561794	1280.9379	2.6083958	3.1000211	-90.27153	-575.71118	-49.471329	-9.1717701	9.1717701	-0.32482001	395.44873	273.49734	121.95139	369.0097	26.439009	183.79021	81.58548	151.54594	102.20473	0.69161266	0.30838737	0.93314177	0.066858247	0.4647637	0.20631115	224.65146	0.88898331	0.063075833	2.2762969	2.0662472	0.57168972	211.78125
0	O=C1C=C2C(O)CC3C4CCC(C(C)CCCC(C)C)C4(C)CCC3C2(C)CC1	154.5	15	0.46666667	0.875	8	3.5463774	9.4104834	2182	57	0	73	81.260239	1.1131539	44	11	0.14473684	0	76	2	11	0.14473684	74	0	19.545332	18.689871	12.594823	12.1325	0	400.647	29	0	27	0	0	0	0	2	0	0	32	20.974327	18.974327	13.664375	12.509674	0	0.38828552	6	164	1.4963837	1.6775377	-1.6775377	0.12531361	0.23097153	183.58214	13.4357	0	8.458519	10.324173	0	0	66.671326	119.84233	0	0	0	13.566921	7.7675405	0.92527151	0.49061435	0.050358854	0.074728511	0.50938565	0.024369659	391.99002	207.84811	21.334461	31.658634	215.80054	10.324173	1.682	-1.6799999	1.682	-1.6799999	0.12485137	0.23035714	0.92527151	0.49061435	0.050358854	0.074728511	0.50938565	0.024369659	391.99002	207.84811	21.334461	31.658634	215.80054	10.324173	0.12485137	0.23035714	22.203125	8.1647997	3.7548106	20.912109	7.6730318	3.5229106	5.5330787	78.462891	49.059109	11.934406	2	0	0	1	26	13.566921	0	0	0	344.85397	8.458519	13.566921	6.5676999	25.385227	5.6876111	30.330866	0	26.464777	3.185575	0	17.643185	188.68405	166.63008	11.94428	23.862217	25.385227	26.464777	9.6542244	0	206.32724	5.6876111	166.63008	37.299999	0.64443898	423.64865	621.69885	6.7399998	5.400116	-204.0657	-1953.9576	-128.10284	-9.1112404	9.1112404	0.02637	435.37927	243.78979	-1.8368758	106.87375	0.037456989	-3.1695192	0.033100039	75.022713	0.10040335	9.6247864	108.71015	4.1699867	-204.73813	-1912.0455	-83.026001	-9.5447702	9.5447702	-0.17354	0.89999539	9309.2725	4.8203316	5.069047	-193.72087	-1933.3292	-127.91293	-9.2271204	9.2271204	-0.054090001	682.08002	510.27167	171.80835	605.88513	76.194916	858.27698	288.63803	338.46332	569.63892	0.74811119	0.25188884	0.88829035	0.11170965	1.258323	0.42317325	469.08551	0.91227835	0.074478276	4.4913616	1.6664208	1.2257243	439.17188
0	c1ccc(cc1)C=CCc1ccccc1	154.5	10	0.5	1	5	3.1102245	7.45368	436	16	12	29	28.975121	0.99914211	14	3	0.1	12	30	1	4	0.13333334	17	0	8.6353102	8.6353102	5.2051773	5.2051773	0	194.27699	15	0	15	0	0	0	0	0	0	0	16	10.347089	10.347089	7.4494896	7.4494896	0	0.59002918	5	70	1.5410029	0.81007588	-0.81007588	0.076960236	0.097702667	8.5307722	51.184631	0	0	0	0	0	13.118393	147.05885	0	0	0	0	0	1	0.72843385	0	0	0.27156618	0	219.89264	160.17725	0	0	59.715405	0	0.81199998	-0.80900002	0.81199998	-0.80900002	0.076354682	0.097651422	1	0.72843385	0	0	0.27156618	0	219.89264	160.17725	0	0	59.715405	0	0.076354682	0.097651422	11.484375	6.5540166	4.1652894	7.6378307	4.217195	2.6079392	2.1473482	35.735104	15.304898	6.5562649	0	0	0	0	15	0	0	0	0	209.92751	0	0	3.9424701	0	0	0	0	6.37115	18.868406	0	194.07503	17.643185	0	6.5622001	0	0	0	6.37115	0	212.94344	17.643185	0	0	0.62422395	219.89264	311.22964	5.1107001	0.1386831	-91.5914	-534.23792	55.803532	-8.9756498	8.9756498	0.10074	37.961323	1.3197957	0.2991406	32.795006	0.019513603	-0.72031742	0.092322528	3.0432665	0.070736773	0.69141769	32.495865	0.12364465	-91.693871	-531.76245	56.887508	-8.9122	8.9122	-0.045809999	0.022558913	2435.4841	3.5406415	0.14830036	-86.370537	-524.53589	57.75544	-9.1336403	9.1336403	-0.03204	454.08102	254.43953	199.64148	454.08102	0	206.6049	161.50996	54.798046	45.094936	0.56033951	0.43966049	1	0	0.45499566	0.35568535	251.27655	0.87052631	0.089964107	3.4413204	1.3090403	1.0321903	223.17188
0	FC(F)(F)C=1N=C2C=CC=CC2=NC(=O)C=1NNC=1=NN=C(C=1)c1ccc(OC)cc1	154.5	16	0.5	1	8	3.7465317	9.5996723	2876	52	6	45	85.127197	1.8917155	14	7	0.14583333	6	48	9	7	0.14583333	33	0	15.935397	11.196153	8.9011517	5.2260675	1	427.366	31	0	20	0	3	0	6	2	0	0	34	22.009861	13.060114	14.846686	7.3879948	0	0.36875206	6.0874629	166	1.3300711	2.5974855	-2.5974855	0.16784099	0.13394181	50.651665	73.042252	13.399102	23.937576	0	12.949531	9.0455017	49.019615	58.440655	9.4210396	39.601261	11.365152	17.442276	2.503756	0.85624748	0.5064292	0.084437825	0.1437525	0.49357083	0.059314679	317.51318	187.79376	31.311184	53.306217	183.02563	21.995033	2.598	-2.596	2.598	-2.596	0.16782141	0.13405238	0.85624748	0.5064292	0.084437825	0.1437525	0.49357083	0.059314679	317.51318	187.79376	31.311184	53.306217	183.02563	21.995033	0.16782141	0.13405238	24.134949	10.508121	5.9259257	16.63773	7.1464901	3.990294	3.8355279	54.410103	25.747898	10.485772	5	0	0	2	15	43.774151	0	0	18.842079	224.91483	68.600128	0	2.5058	46.776344	22.391241	23.862217	0	3.185575	107.79443	0	158.78867	0	50.123768	10.90454	23.862217	122.7773	43.535973	13.942498	0	158.78867	14.631725	35.383869	99.800003	0.85720253	370.8194	498.55893	4.4907598	3.863555	-263.84314	-1811.9386	42.93594	-8.7782097	8.2255602	-5.3117499	114.17542	41.757805	3.9190788	54.026424	0.60709268	-9.3896761	0.58978468	4.0906334	1.7889903	13.103678	50.107346	4.645678	-263.42294	-1805.1628	1.25694	-8.9558802	8.4335299	-5.5027099	0.42961186	11890.88	5.2748122	3.4131505	-236.83029	-1762.3241	-1.03883	-8.9125605	8.3648701	-5.4461598	670.14246	337.59286	332.54959	598.01129	72.131187	877.06622	863.29877	5.0432682	13.767509	0.50376284	0.49623716	0.89236438	0.1076356	1.3087758	1.2882317	392.75076	1.1848136	0.03041137	5.5860505	1.5673581	0.97414333	360.70312
0	FC(F)(F)C1=NNC(=O)C1=NNc1cccc(C)c1	154.5	9	0.44444445	0.80000001	5	3.078728	8.1944304	732	26	6	28	55.267979	1.9738563	9	4	0.13793103	6	29	3	5	0.1724138	20	0	9.7459698	6.309401	5.236865	3.0713673	0	270.21399	19	0	11	0	3	0	4	1	0	0	20	14.043606	7.2151785	8.876029	4.1656852	0	0.5023343	5.321928	98	1.8686414	1.8205496	-1.8205496	0.24066666	0.14500944	19.495708	17.061544	0	30.637129	0	12.949531	9.0455017	45.466026	24.509808	0	58.44334	3.8753545	13.566921	0	0.83221799	0.62055272	0.074206389	0.16778202	0.37944728	0.093575634	195.61356	145.86145	17.442276	39.437309	89.189415	21.995033	1.821	-1.819	1.821	-1.819	0.24052718	0.14513469	0.83221799	0.62055272	0.074206389	0.16778202	0.37944728	0.093575634	195.61356	145.86145	17.442276	39.437309	89.189415	21.995033	0.24052718	0.14513469	15.39	6.1854935	3.9861591	11.16959	4.4020677	2.7935486	2.5878572	32.234138	15.725863	6.1442437	3	0	0	2	10	32.409	0	0	18.842079	139.62238	33.048183	0	1.81102	17.888229	36.420025	23.862217	0	3.185575	33.326015	0	70.572739	0	80.963104	6.38694	23.862217	78.206352	25.647745	3.185575	20.644976	70.572739	10.772279	33.326015	65.849998	0.9080404	235.05086	297.57925	2.3157599	3.9746106	-179.24937	-958.12164	-68.409439	-9.0039301	9.0039301	-1.34172	58.762779	24.732023	2.7591951	25.188848	0.000337685	-5.45158	-0.43224263	2.5148413	0.74785155	6.7589698	22.429653	4.0664058	-178.71906	-953.3623	-92.999817	-9.0782204	9.0782204	-1.47288	0.32973748	3327.9277	3.5094013	4.4850655	-160.6172	-920.63123	-89.803467	-8.9742403	8.9742403	-1.5581501	452.685	201.34174	251.34325	395.38107	57.303905	366.64331	457.19336	50.001503	90.550049	0.4447723	0.5552277	0.87341326	0.12658671	0.80993038	1.0099592	253.64058	1.2153838	0.012073184	3.4271894	1.6786954	0.37657285	222.32812
0	O=C1c2ccccc2C(=O)C2CC=3CC=CCC=3CC12	154.5	9	0.44444445	0.80000001	5	2.8955331	8.3735094	716	38	6	36	45.058651	1.2516291	16	0	0	6	39	4	0	0	29	0	11.263726	10.447229	7.2768221	6.8685741	0	264.32401	20	0	18	0	0	0	0	2	0	0	23	13.68987	11.68987	9.7540197	8.5993195	0	0.51481563	5.523562	114	1.5790308	1.1728688	-1.1728688	0.14312674	0.24871464	47.070938	25.592316	0	16.917038	0	0	0	34.805252	77.946503	0	0	0	27.133842	0	0.88175219	0.6096139	0.11824782	0.11824782	0.3903861	0	202.33205	139.8856	27.133842	27.133842	89.580292	0	1.1720001	-1.176	1.1720001	-1.176	0.14334472	0.24829932	0.88175219	0.6096139	0.11824782	0.11824782	0.3903861	0	202.33205	139.8856	27.133842	27.133842	89.580292	0	0.14334472	0.24829932	13.648394	5.3252597	2.2032001	10.004954	3.8343349	1.5656284	1.9181173	43.952686	19.407312	7.767745	2	0	0	0	16	27.133842	0	0	0	171.33618	16.917038	0	3.7384	0	11.375222	0	0	62.917175	6.37115	0	105.85911	75.473625	0	7.6717	47.724434	0	8.8215923	12.7423	0	181.33273	11.375222	0	34.139999	0.71268243	229.4659	370.88608	1.798	0.98115289	-137.25438	-935.349	-28.63628	-9.0351295	9.0351295	-0.92969	34.833431	5.5897241	-1.1113658	41.17664	0.20043716	-5.3122435	0.77445203	3.608403	0.074381605	-16.516226	42.288006	0.95577455	-137.50505	-926.35187	-21.84886	-9.5258598	9.5258598	-0.94227999	0.01264761	3103.6494	3.4266365	0.85095125	-128.61748	-918.55072	-29.965891	-9.11306	9.11306	-0.96771997	479.25488	296.10272	183.15216	430.23785	49.017025	347.03238	215.38693	112.95056	131.64545	0.61783975	0.38216025	0.89772242	0.10227757	0.72410822	0.44942042	271.633	0.96689159	0.025220666	3.4221365	1.5911928	0.54347003	273.375
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1CC(=O)OCC)C(=NNc1ccccc1)C(=O)OCC	154.5	14	0.5	1	7	3.4974771	9.7594137	2865	49	12	52	91.545738	1.7604951	20	14	0.26415095	12	53	5	15	0.28301886	36	0	17.270399	12.162772	9.4552755	6.1867046	1	444.39999	32	0	20	0	0	0	4	8	0	0	33	23.672998	13.68987	15.277295	8.0135336	0	0.3448742	6.044394	154	2.2259204	2.9357779	-2.9357779	0.10706045	0.10737318	43.031178	108.04266	0	15.318564	0	28.107601	14.708499	74.260063	36.764713	0	13.296394	0	94.995941	5.0075121	0.67056829	0.51743364	0.23067084	0.32943168	0.48256636	0.098760851	290.71356	224.32462	100.00345	142.81955	209.2085	42.816101	2.9330001	-2.934	2.9330001	-2.934	0.10705762	0.10736196	0.67056829	0.51743364	0.23067084	0.32943168	0.48256636	0.098760851	290.71356	224.32462	100.00345	142.81955	209.2085	42.816101	0.10705762	0.10736196	28.23875	14.411157	8.6280994	20.569828	10.382161	6.1675854	6.6737275	59.35186	30.78414	11.139585	3	0	0	1	16	36.554882	0	0	9.4210396	241.87495	129.08481	0	2.98787	0	50.307137	69.724205	143.72253	6.37115	35.531414	0	123.50229	0	74.922272	11.33225	83.895439	16.663008	101.87002	6.37115	26.158472	142.3707	60.100193	66.652031	168.63	0.82958627	433.53311	535.68872	4.151	7.8821945	-269.69385	-2088.2021	-68.616074	-9.1240196	9.1240196	-1.78541	88.984436	20.523033	-12.690875	50.474621	0.1600167	-7.9842958	2.6507051	5.2271485	5.1389213	9.9489126	63.165493	6.3754539	-270.45636	-2064.2395	-43.367779	-9.2244396	9.2244396	-2.0458601	1.2826334	8963.7412	4.4911509	8.096983	-245.82379	-2046.0493	-90.671951	-9.0763597	9.0763597	-1.7733099	722.31702	403.02148	319.2955	538.23499	184.08197	1182.062	936.81299	83.725975	245.24899	0.55795652	0.44204345	0.74515069	0.25484928	1.6364865	1.2969556	445.11206	1.1290381	0.16038649	3.9147289	2.7210658	1.5677816	393.60938
0	O=C(OCC)C(C(=O)C)C(C)C(C(=O)OC1CC(C)CCC1C(C)C)C(=O)C	154.5	12	0.5	1	6	3.3902795	9.359971	2008	45	0	64	84.265427	1.3166473	36	18	0.28125	0	64	4	18	0.28125	60	0	18.319368	15.869879	10.386657	8.6375351	1	396.52399	28	0	22	0	0	0	0	6	0	0	28	21.593494	16.179279	13.005014	8.9708681	0	0.37123233	5.8073549	134	2.9838245	2.2687068	-2.2687068	0.12034897	0.13881864	140.75774	32.652378	16.917038	0	0	29.416998	0	73.64566	83.692024	0	0	0	54.267685	5.0075121	0.79674399	0.49641201	0.13584104	0.20325603	0.50358796	0.067414977	347.66483	216.61288	59.275196	88.692192	219.74416	29.416998	2.2650001	-2.2679999	2.2650001	-2.2679999	0.1205298	0.1388889	0.79674399	0.49641201	0.13584104	0.20325603	0.50358796	0.067414977	347.66483	216.61288	59.275196	88.692192	219.74416	29.416998	0.1205298	0.1388889	26.035715	12	7.3350697	22.754021	10.432631	6.3532777	8.4780111	67.536545	47.019451	10.86613	4	0	0	0	18	54.267685	0	0	0	297.05286	51.341549	0	3.5999999	0	26.86615	123.91729	20.926258	26.464777	0	0	0	56.605217	233.2821	10.5362	117.44864	0	26.464777	6.4686494	0	56.605217	47.792408	233.2821	86.739998	0.70370555	436.35703	563.47998	3.7160001	4.7465439	-227.1124	-1999.9509	-292.2562	-10.66898	10.66898	0.36445001	59.444977	18.639488	-5.6531773	32.378002	0.2699427	0.32267192	0.58319318	6.9377565	2.6660445	0.63659698	38.031178	4.4877024	-227.96698	-1963.9559	-238.5889	-10.97499	10.97499	0.27022001	0.86804163	6288.2456	3.9822636	4.4869337	-213.60336	-1972.0613	-281.62054	-10.8836	10.8836	0.31276	667.27008	454.1171	213.15297	580.85443	86.415627	1028.5752	483.43094	240.96414	545.14435	0.68055969	0.31944031	0.87049377	0.12950623	1.5414677	0.72449064	462.24414	0.96698427	0.2545813	3.5904942	1.8324828	1.8116215	410.0625
0	O=C(N1c2cc3ccc([nH0]c3cc2CCC1C)C)c1ccccc1	154.5	12	0.5	1	6	3.2355413	8.8913765	1262	42	16	44	59.537762	1.3531309	20	4	0.08510638	17	47	1	4	0.08510638	29	0	13.990392	12.687716	8.4219704	7.0652199	0	316.40399	24	0	21	0	0	0	2	1	0	0	27	16.681435	14.396976	11.63103	9.2371836	0	0.44886449	5.7548876	132	1.4924737	1.396855	-1.396855	0.18551339	0.21844085	63.616001	49.353413	0	0	0	12.949531	0	118.38104	49.019615	0	0	0	19.249496	0	0.89698589	0.59714848	0.061584774	0.10301411	0.40285155	0.041429337	280.37006	186.65015	19.249496	32.199028	125.91895	12.949531	1.397	-1.397	1.397	-1.397	0.18539728	0.21832499	0.89698589	0.59714848	0.061584774	0.10301411	0.40285155	0.041429337	280.37006	186.65015	19.249496	32.199028	125.91895	12.949531	0.18539728	0.21832499	17.415638	7.3188691	3.4855967	12.537607	5.1873021	2.4427755	2.7098482	53.297859	26.122141	9.6516953	2	0	0	0	17	19.249496	0	0	0	246.03551	33.048183	0	4.5246902	3.1243138	22.044313	3.9819686	0	32.990112	18.868406	0	163.50577	18.868406	69.408775	9.7514496	23.862217	16.78553	3.1243138	13.109866	7.4738488	196.52547	5.2587838	66.652031	33.200001	0.69001555	312.56909	458.54617	4.401	2.0974581	-160.3286	-1241.181	43.538319	-8.4677801	8.4677801	-0.47334	82.095566	8.2565641	-1.7037045	58.205681	0.25662524	-0.059835721	1.8414433	6.2026472	0.15119675	7.3326082	59.909386	2.2445657	-160.59357	-1230.0415	33.23835	-8.5603504	8.5603504	-0.61120999	0.38257179	3945.9211	3.5314512	1.9449354	-148.0499	-1216.9596	21.47883	-8.5339603	8.5339603	-0.65476	562.02789	357.37985	204.64803	525.18616	36.841705	499.25967	285.89328	152.73184	213.36639	0.6358757	0.36412433	0.9344486	0.065551385	0.88831836	0.50868165	344.91254	0.98038518	0.1533352	2.9540713	2.4708965	1.1567563	322.73438
0	N1c2ccc(C)cc2C(c2ccccc2)C1c1ccccc1	154.5	9	0.44444445	0.80000001	5	2.9705195	8.6651487	960	35	18	41	46.710342	1.1392766	19	3	0.06818182	18	44	0	3	0.06818182	26	0	12.660254	12.160254	7.7974348	7.25876	0	285.38998	22	0	21	0	0	0	1	0	0	0	25	14.940947	14.23384	10.8265	10.010003	0	0.47938794	5.643856	120	1.551053	1.2105708	-1.2105708	0.10601769	0.23113611	26.907055	59.715405	8.6190128	0	0	0	0	37.628201	149.26738	0	0	0	0.13689101	0	0.99951506	0.66259205	0.000484958	0.000484958	0.33740795	0	282.13705	187.03247	0.13689101	0.13689101	95.24147	0	1.211	-1.209	1.211	-1.209	0.10569777	0.23159637	0.99951506	0.66259205	0.000484958	0.000484958	0.33740795	0	282.13705	187.03247	0.13689101	0.13689101	95.24147	0	0.10569777	0.23159637	15.5232	6.8571429	3.1653478	10.952841	4.7506928	2.1640348	2.3651628	50.729069	21.430933	9.1583309	0	0	0	1	20	0	0	0	5.6825762	252.66113	6.6995511	0	5.3892202	0	18.01075	0	0	12.7423	0	4.4107962	229.36139	3.9819686	36.082764	9.2380695	0	0	0	21.135065	20.767498	229.36139	0	33.326015	12.03	0.65682954	282.27396	434.49628	5.348	1.2448152	-136.84512	-1044.0205	87.290627	-7.97085	7.97085	0.36212	82.010422	16.597862	0.44191554	47.414162	0.058197737	0.17396194	0.1454535	6.5383492	0.12859784	11.256397	46.972244	1.5954827	-136.99611	-1037.4041	81.408279	-8.1433897	8.1433897	0.091090001	0.11118262	3193.4595	3.3451171	1.2740381	-127.57297	-1025.4952	77.721611	-7.9012499	7.9012499	0.17924	538.43744	337.99713	200.44028	536.82074	1.6166642	409.31454	242.33231	137.55685	166.98224	0.6277371	0.3722629	0.99699748	0.003002511	0.76018959	0.45006585	327.80984	0.92541724	0.16639343	3.0534267	1.9066374	1.2455341	308.39062
0	BrC1(Br)C(=O)C2CCC(C)(C1=O)C2(C)C	155	5	0.40000001	0.66666669	3	2.1194403	7.5917568	284	35	0	29	45.524731	1.5698184	14	3	0.1	0	30	2	3	0.1	28	0	12.235983	7.4915638	6.7113614	4.3391519	0	338.039	15	2	11	0	0	0	0	2	0	0	16	11.646264	7.6462646	6.6545362	4.4998355	0	0.59002918	5	90	2.5207465	0.96302193	-0.96302193	0.20368008	0.3055411	59.715405	0	0	16.917038	0	0	0	17.402626	143.49274	0	0	0	27.133842	0	0.89747727	0.71045125	0.10252276	0.10252276	0.28954872	0	237.5278	188.02921	27.133842	27.133842	76.632446	0	0.96399999	-0.963	0.96399999	-0.963	0.2033195	0.30529594	0.89747727	0.71045125	0.10252276	0.10252276	0.28954872	0	237.5278	188.02921	27.133842	27.133842	76.632446	0	0.2033195	0.30529594	11.484375	2.8133175	1.090319	13.949409	3.4657648	1.3586003	3.2230246	36.399101	19.800898	6.4834924	2	0	0	0	11	27.133842	0	0	0	209.30058	16.917038	0	3.0668001	0	11.375222	47.724434	0	4.4107962	0	0	0	37.736813	191.88623	6.5211	47.724434	0	4.4107962	0	0	37.736813	11.375222	191.88623	34.139999	1.072603	264.66165	315.15762	3.14236	4.8528414	-127.67384	-755.16852	40.230011	-6.6956501	6.6956501	-2.5687699	249.94798	132.14075	1.5260469	69.109779	0.035710167	-2.078407	3.2123044	29.093679	0.058794308	16.469408	67.561005	4.6198325	-127.48413	-738.24878	47.555431	-6.84303	6.84303	-3.35864	0.64609349	2087.6392	2.4851027	4.2670693	-121.84903	-748.09058	23.90497	-6.6863599	6.6863599	-2.79197	398.75327	166.8484	231.90486	343.02231	55.730957	160.84186	223.32437	65.056465	62.482525	0.41842517	0.58157486	0.860237	0.13976301	0.40336186	0.56005657	235.34241	1.4385594	0.42686188	1.7286798	1.5974469	1.1294272	234.98438
0	O=C(N)C(C#N)=Cc1ccccc1	155	7	0.42857143	0.75	4	2.6887708	7.0866213	262	15	6	21	33.019386	1.5723517	8	4	0.19047619	6	21	2	5	0.23809524	12	1	6.896914	5.4641018	3.7044399	2.9880338	0	172.187	13	0	10	0	0	0	2	1	0	0	13	9.681798	6.6817985	6.236382	4.3745747	0	0.6193822	4.7004399	58	2.3003802	1.1718655	-1.1718655	0.22171241	0.31171432	0	25.592316	22.508045	17.238026	0	12.949531	0	14.463444	61.274521	0	17.742489	0	13.566921	6.6511192	0.82723999	0.59222156	0.10530975	0.17275999	0.40777844	0.067450248	158.81885	113.69849	20.21804	33.167572	78.287918	12.949531	1.173	-1.173	1.173	-1.173	0.22165388	0.31116796	0.82723999	0.59222156	0.10530975	0.17275999	0.40777844	0.067450248	158.81885	113.69849	20.21804	33.167572	78.287918	12.949531	0.22165388	0.31116796	11.076923	5.671875	3.7037036	6.8556819	3.3511446	2.102371	1.7672601	25.936344	9.7036562	5.0940285	2	0	0	1	9	31.30941	0	0	17.742489	119.56755	12.949531	0	1.078884	32.897186	5.2587838	23.862217	47.661102	3.185575	3.185575	0	88.215919	17.643185	0	4.9226398	23.862217	31.059357	0	22.972897	32.897186	88.215919	22.901968	0	66.879997	0.72488785	191.9864	237.53604	0.89899999	2.6019619	-92.073914	-459.60812	35.180489	-9.6734695	9.6734695	-0.68496001	34.86134	4.409596	-1.4473307	18.839319	0.015319924	-5.2144542	0.2617093	1.3764316	0.42155755	9.9589634	20.28665	4.0590744	-92.208679	-456.09641	32.995682	-9.6862202	9.6862202	-0.67699999	0.28392789	1258.9395	2.7039723	2.8858709	-83.444778	-445.80975	40.169312	-9.8027897	9.8027897	-0.83506	378.13074	205.79872	172.33203	334.87796	43.252769	241.4019	202.14546	33.466694	39.256432	0.54425281	0.45574719	0.88561422	0.11438575	0.63840854	0.53459144	201.33968	1.0102648	0.10007322	2.5266929	1.3761069	0.79930294	170.4375
0	O=[N+]([O-])c1cccc(NC(=O)c2ccccc2)c1	155	10	0.5	1	5	3.1333439	8.0255594	653	24	12	28	46.526054	1.6616447	10	4	0.13793103	12	29	2	4	0.13793103	15	0	9.3681107	7.1961522	5.27493	3.9820509	0	242.23399	18	0	13	0	0	0	2	3	0	0	19	12.957819	8.6733618	8.6647034	5.7828231	0	0.52150291	5.2479277	88	1.7808137	1.4797568	-1.4797568	0.1845437	0.2175554	33.4179	42.416508	0	8.6190128	0	19.649082	0	36.764713	49.019615	0	0	0	47.497971	0.13689101	0.71672505	0.5617137	0.20054951	0.28327495	0.4382863	0.082725421	170.23775	133.41919	47.634861	67.283943	104.1025	19.649082	1.482	-1.478	1.482	-1.478	0.18421052	0.21786198	0.71672505	0.5617137	0.20054951	0.28327495	0.4382863	0.082725421	170.23775	133.41919	47.634861	67.283943	104.1025	19.649082	0.18421052	0.21786198	14.409972	6.9632001	4.2666669	9.586792	4.5096192	2.7084799	2.4018211	34.153931	13.80607	6.6628079	1	0	0	1	11	13.566921	0	0	5.6825762	148.51303	60.279682	0	2.8471	0	30.35515	0	50.935009	27.047791	0	0	158.78867	0	5.513495	6.7491598	30.947832	0	50.935009	3.185575	23.524246	158.78867	5.2587838	0	74.919998	0.78230602	237.52168	309.64099	2.8310001	5.52069	-137.59859	-769.38751	24.29167	-9.4531097	9.4531097	-0.98969001	55.940544	8.5265942	-3.1907084	41.751137	0.0000861	-6.8071117	1.9312998	3.72998	1.4783126	0.001447574	44.941845	5.8130035	-137.87212	-767.24341	31.686741	-9.8797197	9.8797197	-0.95468003	0.9094277	3425.3862	3.7604275	5.3875299	-125.58802	-749.8493	7.3101902	-9.3226604	9.3226604	-1.04656	449.42871	230.83408	218.59464	331.47049	117.95821	342.0961	323.08289	12.239431	19.013216	0.51361668	0.48638335	0.73753744	0.26246256	0.76117986	0.71887457	250.85605	1.0613388	0.00000412	3.6101296	1.5696115	0.007325624	228.23438
0	O=C1CC2(C)CC(OC(=O)C)CCC2(C)C2CCC3(C)C(=O)CCC3C12	155	12	0.5	1	6	3.2321231	9.1210279	1470	56	0	58	73.655403	1.2699207	32	6	0.098360658	0	61	3	6	0.098360658	58	0	16.599249	14.966255	10.339205	9.2870054	1	360.49399	26	0	22	0	0	0	0	4	0	0	29	18.905413	15.198306	12.105626	9.5570793	0	0.42228913	5.8579812	154	1.6299874	1.6454042	-1.6454042	0.15758801	0.18965894	168.37727	9.1703148	16.917038	0	0	14.708499	0	52.207878	56.243034	0	0	0	40.700764	2.503756	0.83949989	0.42029774	0.11973697	0.16050009	0.57970226	0.040763125	302.91553	151.65543	43.204517	57.913017	209.17313	14.708499	1.648	-1.645	1.648	-1.645	0.15716019	0.18966566	0.83949989	0.42029774	0.11973697	0.16050009	0.57970226	0.040763125	302.91553	151.65543	43.204517	57.913017	209.17313	14.708499	0.15716019	0.18966566	19.322235	6.25	2.7036734	17.33452	5.5815978	2.4066899	3.7213197	63.265377	39.772625	9.9328098	3	0	0	0	19	40.700764	0	0	0	259.18588	34.129295	0	4.099	0	19.120686	89.055183	0	13.232388	0	0	0	150.94725	133.30406	9.7294998	82.58654	0	13.232388	6.4686494	0	150.94725	19.120686	133.30406	60.439999	0.70691818	360.82855	509.95151	3.0280001	5.0432801	-196.91666	-1714.4181	-192.07265	-10.05339	10.05339	0.79877001	96.618523	25.984043	-3.4153643	44.912617	0.04268745	-5.6635346	0.50138944	11.692246	0.084595278	13.485543	48.32798	4.4181814	-197.50896	-1683.1766	-127.53901	-10.41052	10.41052	0.55466002	0.90896428	5739.1343	3.9900117	4.9135289	-185.46494	-1694.5981	-196.08649	-10.30733	10.30733	0.72464001	571.51715	428.67883	142.8383	480.94202	90.575134	706.46271	234.96901	285.84052	471.49371	0.7500717	0.2499283	0.8415181	0.15848191	1.2361182	0.41113207	377.21591	1.0029393	0.11811484	3.6124487	1.4718678	1.2415206	359.4375
0	OC1(C#C)CCC2C3CCC4CCCCC4(C)C3CCC21C	155	10	0.5	1	5	2.9601152	8.6489973	900	49	0	54	58.525261	1.0838012	32	4	0.070175439	0	57	0	5	0.087719299	56	1	14.405033	13.957819	9.6468754	9.4232693	0	300.48599	22	0	21	0	0	0	0	1	0	0	25	15.587576	14.587576	10.445254	9.9452543	0	0.47938794	5.643856	132	1.649637	1.285374	-1.285374	0.16447106	0.2925123	127.96158	0	4.2653861	0	10.324173	0	0	69.610504	70.706474	25.854858	0	0	0	7.7675405	0.94283646	0.54958797	0.024542727	0.057163522	0.45041203	0.032620795	298.3988	173.93938	7.7675405	18.091713	142.55113	10.324173	1.291	-1.285	1.291	-1.285	0.1634392	0.29260701	0.94283646	0.54958797	0.024542727	0.057163522	0.45041203	0.032620795	298.3988	173.93938	7.7675405	18.091713	142.55113	10.324173	0.1634392	0.29260701	15.5232	4.9970255	1.91484	14.581928	4.6794314	1.7890998	3.1015971	59.099377	34.982624	8.987319	1	0	0	1	21	0	0	0	0	270.95294	0	13.566921	4.7835078	25.385227	0	0	17.030573	49.131367	0	0	0	188.68405	66.652031	9.0126801	0	25.385227	17.643185	17.030573	0	188.68405	31.488184	66.652031	20.23	0.64200473	316.49051	468.0433	5.6209998	1.1824272	-149.61391	-1316.339	-40.858669	-10.06493	10.06493	1.6866	94.121864	22.119541	-0.90128088	45.97187	0	-1.803367	0.52609748	9.7897339	0.092788763	15.714623	46.87315	1.5351022	-150.00821	-1298.5374	13.85423	-10.59301	10.59301	1.5876499	0.30343974	3626.2405	3.473891	1.2141523	-142.03831	-1300.5015	-33.997452	-10.26301	10.26301	1.6119601	525.59308	387.59406	137.99904	493.4606	32.132507	500.38394	177.32878	249.59502	323.05515	0.7374413	0.2625587	0.93886429	0.061135709	0.95203668	0.33738795	344.97406	0.89932209	0.15281728	3.1746438	1.5289452	1.241027	334.125
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(cc1)C(=O)C	155	16	0.5	1	8	3.7367303	10.13266	4134	84	6	45	82.159653	1.82577	8	12	0.26666668	6	45	2	12	0.26666668	37	0	17.051294	9.3094015	8.6923132	4.5713673	0	581.22198	37	0	17	0	17	0	1	2	0	0	37	29.844934	10.137828	16.053549	5.5823517	0	0.30337483	6.2094536	204	3.3632574	4.2223811	-4.2223811	0.10902299	0.076033026	21.704248	17.061544	0	17.077532	0	0	37.627407	67.767296	0	0	202.44681	0	27.133842	0.13689101	0.83400124	0.76091725	0.069754049	0.16599876	0.23908275	0.096244715	326.05743	297.48483	27.270733	64.89814	93.470734	37.627407	4.223	-4.223	4.223	-4.223	0.1089273	0.076012313	0.83400124	0.76091725	0.069754049	0.16599876	0.23908275	0.096244715	326.05743	297.48483	27.270733	64.89814	93.470734	37.627407	0.1089273	0.076012313	35.027027	10.43787	5.4982166	28.583738	8.4671822	4.4410219	6.5411811	47.427345	31.772655	8.3441801	2	0	0	1	31	27.133842	0	0	5.6825762	321.97565	28.107601	0	6.8371	0	49.485172	23.862217	0	27.047791	0	0	70.572739	0	290.40469	8.5760202	47.724434	254.32193	20.528027	3.185575	20.767498	70.572739	10.946395	33.326015	46.169998	1.237554	390.95557	469.65384	8.8121996	0.43215042	-493.59039	-3445.4893	-827.00458	-9.6312704	9.6312704	-1.22008	64.738251	10.454668	5.4687195	37.107655	0.03294383	3.3095438	1.368221	3.1152477	2.102469	12.659519	31.638935	1.2141968	-489.46609	-3368.8782	-775.97888	-9.71311	9.71311	-1.90323	0.17002365	12342.262	4.6081476	0.96266818	-449.93506	-3310.0889	-879.61365	-9.6651697	9.6651697	-1.66356	634.7868	151.40622	483.38055	577.68011	57.106678	639.38849	2041.3162	331.97433	1401.9276	0.23851508	0.76148492	0.91003799	0.089961983	1.0072492	3.2157509	398.58859	1.6801358	0.047409698	4.4118881	2.0869122	0.96063435	345.9375
0	O=C(OCC1c2ccccc2c2ccccc21)NC(CO)C(=O)N	155	11	0.45454547	0.83333331	6	3.3531473	8.8730059	1393	38	12	42	66.360031	1.5800008	18	9	0.20454545	12	44	2	9	0.20454545	30	0	12.937025	10.187716	7.6318483	5.5872226	0	326.35199	24	0	18	0	0	0	2	4	0	0	26	17.104084	11.68987	11.613392	7.4494896	0	0.43739632	5.7004399	124	1.5696417	2.4408464	-2.4408464	0.14805287	0.16079742	4.2653861	85.352608	3.1459606	25.857038	23.273705	0	19.199511	8.8341589	98.03923	0	0	13.566921	16.070677	14.555551	0.72236621	0.48393831	0.14157178	0.27763376	0.51606172	0.136062	225.49438	151.06654	44.19315	86.666367	161.09421	42.473213	2.4419999	-2.4389999	2.4419999	-2.4389999	0.14782965	0.1607216	0.72236621	0.48393831	0.14157178	0.27763376	0.51606172	0.136062	225.49438	151.06654	44.19315	86.666367	161.09421	42.473213	0.14782965	0.1607216	18.781065	8.5895061	4.2332363	14.031412	6.329597	3.0886741	3.7005491	49.090275	23.509726	8.9550095	3	0	0	3	16	27.133842	0	0	23.425066	188.32715	34.652798	13.566921	1.3713	76.293167	12.57542	38.844074	41.852516	6.37115	0	4.4107962	147.51663	0	23.862217	8.8272896	58.724319	25.385227	18.01075	14.763915	39.268337	141.14548	54.427937	0	101.65	0.76068729	312.16074	429.02252	1.536	1.861941	-184.21655	-1279.6687	-113.53395	-8.7602901	8.7602901	-0.27167001	64.805847	22.870934	-5.6846299	33.646591	0.093942501	-2.9157054	-1.6428232	5.4801931	1.7590781	4.3570099	39.331223	1.7383205	-184.67039	-1264.3157	-103.60778	-8.7094603	8.7094603	-0.49138999	0.47247806	5514.4512	4.1106262	1.5485716	-169.513	-1254.3613	-110.85504	-8.8992996	8.8992996	-0.40507001	567.35706	340.15521	227.20186	441.94644	125.41065	830.65906	554.14532	112.95336	276.5137	0.59954345	0.40045655	0.77895641	0.2210436	1.4640851	0.97671354	345.3959	1.0611455	0.061225858	3.8350508	1.9612005	0.94893962	307.54688
0	ON(C=C(C#N)c1ccccc1)c1ccccc1	155	10	0.5	1	5	3.0823212	8.0395727	641	24	12	30	43.583809	1.4527936	12	5	0.16129032	12	31	1	6	0.19354838	17	1	9.6924934	8.350853	5.5154548	4.6100426	1	236.274	18	0	15	0	0	0	2	1	0	0	19	12.794683	10.217332	8.8088617	6.7828231	0	0.52150291	5.2479277	86	1.8118361	1.1907609	-1.1907609	0.19939591	0.2547268	23.445467	49.127785	20.299505	0	10.324173	0	0	26.718348	98.03923	0	17.742489	0	0	11.166143	0.91633552	0.59824157	0.04347118	0.083664462	0.40175843	0.040193282	235.37283	153.66621	11.166143	21.490316	103.19693	10.324173	1.1900001	-1.1900001	1.1900001	-1.1900001	0.19915967	0.25462186	0.91633552	0.59824157	0.04347118	0.083664462	0.40175843	0.040193282	235.37283	153.66621	11.166143	21.490316	103.19693	10.324173	0.19915967	0.25462186	14.409972	7.5555553	4.2666669	9.3978195	4.7900052	2.6485145	2.5008671	37.403515	14.438484	7.208199	2	0	0	1	14	17.742489	0	0	0	203.10104	6.6995511	16.965525	3.4468839	5.7386465	0	25.604103	47.661102	3.185575	0	0	196.83177	0	2.7567475	7.1581802	0	31.059357	31.342749	19.787321	5.9423227	193.64619	0	0	47.259998	0.70001805	256.86313	337.52557	2.211	3.8150387	-122.11925	-733.95477	101.82809	-8.86621	8.86621	-0.37829	56.17794	2.9864826	1.0162821	39.694672	0.028162736	-2.7421861	0.43679607	3.7943652	0.15790731	9.2374611	38.678391	3.8455048	-122.27744	-729.52515	97.872597	-8.9161901	8.9161901	-0.38266	0.71660471	2956.5381	3.5373967	3.9412143	-111.71441	-714.47864	100.243	-8.8529701	8.8529701	-0.55993998	481.26947	250.89915	230.37032	448.61462	32.654854	298.56998	274.14069	20.528831	24.42931	0.52132779	0.47867221	0.93214852	0.067851491	0.6203801	0.56961995	273.00104	0.98775464	0.047626778	3.4954107	1.6191514	0.76282305	239.20312
0	O(C=Cc1[nH0]([nH0]cc1[N+]#[C-])c1[nH0]c[nH0]c2[nH0]([nH0]cc21)C)CC	155	11	0.45454547	0.83333331	6	3.1713769	8.6415186	1031	34	14	35	58.464737	1.670421	13	7	0.1891892	15	37	1	8	0.21621622	20	1	12.132602	8.5938578	6.6260996	2.6564655	0	295.306	22	0	14	0	0	0	7	1	0	0	24	15.526733	10.129392	10.75755	3.4318516	0	0.46637034	5.5849624	114	1.6865474	2.1197846	-2.1197846	0.15853348	0.16626556	67.335892	59.498066	42.24823	29.080677	0	0	6.6995511	31.002581	0	0	18.842079	45.264614	5.6825762	2.503756	0.80480629	0.33520338	0.17345305	0.19519368	0.66479665	0.021740636	248.00752	103.29561	53.450947	60.150497	204.86241	6.6995511	2.119	-2.119	2.119	-2.119	0.15856536	0.16611609	0.80480629	0.33520338	0.17345305	0.19519368	0.66479665	0.021740636	248.00752	103.29561	53.450947	60.150497	204.86241	6.6995511	0.15856536	0.16611609	16.84375	7.7134986	3.4404707	11.041333	4.9442496	2.1695826	2.4814141	41.81031	24.047691	8.057375	4	0	0	0	9	30.207232	0	0	0	190.83142	77.86602	0	2.4661901	0	70.450218	10.999887	51.985615	2.7567475	0	0	93.704391	17.643185	68.97995	8.0628996	10.999887	70.450218	47.232273	2.7567475	9.372942	70.915283	38.569443	66.223206	75.010002	0.77161396	308.15802	382.7121	-0.31494001	1.8502443	-161.86246	-1057.6757	227.88838	-9.0218897	9.0218897	-1.10216	42.429981	8.1012897	-2.8247521	26.526621	0.026640395	-3.7763057	0.77705544	3.6302805	0.392057	3.3680933	29.351374	1.3460865	-162.21225	-1055.4373	159.33298	-9.0978804	9.0978804	-1.05064	0.46921474	4349.0601	3.8376164	3.484153	-142.34143	-1025.1981	169.05437	-9.3179998	9.3179998	-1.49024	551.24542	397.67447	153.57098	447.66284	103.5826	842.67218	325.4169	244.10349	517.25531	0.72141087	0.2785891	0.8120935	0.1879065	1.5286697	0.5903303	319.76129	1.0589782	0.013544472	3.9557517	2.0083802	0.46037322	278.85938
0	Clc1ccc(cc1)C=NC1Nc2ccccc2N1	155	11	0.45454547	0.83333331	6	3.2404358	7.9917469	682	23	12	30	46.129311	1.5376437	12	2	0.0625	12	32	1	3	0.09375	19	0	10.354609	7.7735028	6.0980873	3.9373927	0	257.724	18	0	14	1	0	0	3	0	0	0	20	12.372033	9.2507124	8.8096628	5.6910715	0	0.53921634	5.321928	94	1.3940873	1.2457616	-1.2457616	0.13075329	0.20600714	34.664764	42.653858	17.238026	12.127984	0	0	0	51.228157	78.601562	0	0	0	5.956358	0	0.97543472	0.56001019	0.024565268	0.024565268	0.43998978	0	236.51436	135.78607	5.956358	5.956358	106.68463	0	1.244	-1.2460001	1.244	-1.2460001	0.13102894	0.20626003	0.97543472	0.56001019	0.024565268	0.024565268	0.43998978	0	236.51436	135.78607	5.956358	5.956358	106.68463	0	0.13102894	0.20626003	13.005	5.9698215	3.3217993	10.091605	4.5576725	2.5055916	2.5552351	38.121517	16.178484	7.2916245	1	0	0	2	13	5.6825762	0	0	11.365152	198.75928	13.399102	0	3.6064	0	36.0215	20.338671	0	3.185575	16.78553	0	144.64609	0	44.66214	7.6861401	0	16.78553	0	6.3098888	45.035603	141.14548	0	56.363003	36.419998	0.76524061	242.4707	336.78818	3.4289999	2.0136406	-127.91953	-738.59833	104.06605	-8.0673399	8.0673399	-0.69353998	69.633858	26.116867	-2.054378	30.133703	0.027484586	-1.8882741	-0.045870181	2.5728331	1.3290161	10.828843	32.18808	1.7530015	-127.23566	-737.11053	78.021278	-8.1903601	8.1903601	-0.91460001	0.48586008	4754.0156	4.2948985	2.1463239	-114.72387	-718.66052	77.199074	-8.00844	8.00844	-0.81734002	499.45358	271.02472	228.42888	487.46735	11.986245	337.15472	284.62241	42.595821	52.532345	0.54264241	0.45735759	0.97600126	0.023998717	0.67504716	0.56986755	275.13666	1.0698798	0.071480103	3.9157071	1.1230124	1.0468942	240.89062
0	N1=NC(=CC1C)c1[nH0][nH0](C)c(C)c1	155	7	0.42857143	0.75	4	2.6042778	7.0820909	243	15	5	24	35.456028	1.4773345	11	4	0.16	5	25	2	4	0.16	18	0	7.9435549	6.1547008	4.1463413	2.4047005	0	175.215	13	0	9	0	0	0	4	0	0	0	14	9.4222851	6.7236147	6.1647038	3.121027	0	0.64772749	4.8073549	68	1.9091313	0.85550624	-0.85550624	0.1521664	0.31678119	68.326714	8.5307722	20.098654	0	0	0	0	62.005161	0	0	28.263119	0	0	0	1	0.48213947	0	0	0.51786053	0	187.22443	90.26828	0	0	96.956139	0	0.85399997	-0.85699999	0.85399997	-0.85699999	0.15222482	0.31621936	1	0.48213947	0	0	0.51786053	0	187.22443	90.26828	0	0	96.956139	0	0.15222482	0.31621936	9.5510206	3.6300001	1.92	6.5408015	2.3981557	1.2299185	1.2066046	27.574722	15.325277	4.9664507	3	0	0	0	6	28.263119	0	0	0	131.0329	20.098654	0	2.44631	0	18.439579	0	3.9819686	5.513495	33.326015	0	38.043118	0	99.549217	4.9976001	0	51.765594	3.9819686	5.513495	2.7567475	35.286369	0	99.549217	42.540001	0.72478223	187.22443	241.74847	1.536	1.7161448	-92.874001	-500.7981	124.64674	-8.5644197	8.5644197	0.73281002	30.661276	23.200098	0.26311013	7.3447399	0.008508012	-2.6258769	0.15357976	0.61895585	0.26597676	-0.66460425	7.0816298	1.5220098	-93.153969	-500.42154	66.052597	-8.8303299	8.8303299	0.56515998	0.70345759	1487.0881	2.9049394	1.6360043	-82.322266	-483.75806	78.599739	-8.5165701	8.5165701	0.32271001	396.8114	276.53214	120.27924	396.34079	0.47059169	248.32587	108.49187	156.2529	139.83398	0.69688559	0.30311438	0.99881405	0.001185933	0.62580329	0.27340919	211.83949	0.95805913	0.017729575	3.2853222	1.3910846	0.43744871	183.9375
0	O(C=Nc1[nH0]([nH0]cc1C#N)c1[nH0]c[nH0]c2[nH0]([nH0]cc21)C)CC	155	11	0.45454547	0.83333331	6	3.1713769	8.6415186	1031	34	14	34	57.848469	1.7014256	12	7	0.19444445	15	36	1	8	0.22222222	19	1	12.002465	8.0165081	6.51229	2.284457	0	296.29401	22	0	13	0	0	0	8	1	0	0	24	15.526733	9.1293917	10.75755	2.9318516	0	0.46637034	5.5849624	114	1.6865474	1.9993165	-1.9993165	0.088646904	0.16709523	48.831005	67.713211	75.271637	33.57169	0	0	0	18.747677	0	0	36.584568	17.047728	0	2.503756	0.93488729	0.24938694	0.06511274	0.06511274	0.75061309	0	280.71979	74.883728	19.551485	19.551485	225.38754	0	1.997	-1.998	1.997	-1.998	0.088632949	0.16716717	0.93488729	0.24938694	0.06511274	0.06511274	0.75061309	0	280.71979	74.883728	19.551485	19.551485	225.38754	0	0.088632949	0.16716717	16.84375	7.7134986	3.4404707	10.969952	4.9104638	2.1541712	2.4485252	40.483517	23.614485	7.8543558	6	0	0	0	10	53.632298	0	0	0	202.02199	36.075443	0	1.476184	0	70.450218	30.272099	68.587364	3.185575	16.78553	0	57.830437	0	68.551125	7.8200002	10.999887	118.2951	0	19.787321	8.9441147	51.214245	20.926258	85.495415	106.8	0.79844832	300.27127	371.08725	-0.058940001	6.5208631	-164.72777	-1076.463	212.90405	-9.5289097	9.5289097	-1.23466	35.599312	6.4977555	-2.957835	22.713099	0.034961235	-1.186666	0.62480378	3.1048534	1.0398569	2.6238391	25.670933	5.9125504	-165.11436	-1073.5365	123.93944	-9.6131201	9.6131201	-1.15868	0.57383353	3896.4163	3.6263628	6.6035614	-143.62091	-1040.3685	146.81235	-9.4847898	9.4847898	-1.48886	536.5545	401.74551	134.80899	501.8158	34.73872	802.28577	269.34839	266.93652	532.93744	0.74875063	0.2512494	0.93525594	0.064744063	1.495255	0.50199628	311.19086	1.0956732	0.034577373	3.3676717	2.3298016	0.62621832	270.42188
0	S(C)c1[nH0][nH0](c(N)c1C(=O)OCC)C(=O)N	155	8	0.5	1	4	2.7468469	7.7265177	424	24	5	28	54.831501	1.9582679	12	9	0.32142857	5	28	2	9	0.32142857	21	0	9.7057247	5.2071066	5.6434422	1.4571068	0	244.27499	16	0	8	0	0	0	4	3	0	1	16	12.292529	5.5938582	7.5232744	1.7071068	0	0.54356444	5	76	2.7455223	1.935091	-1.935091	0.17667782	0.18094465	25.592316	23.482065	39.31274	17.238026	0	14.708499	17.440542	39.471416	0	19.760618	9.4210396	13.566921	20.21804	9.1548758	0.69888216	0.44750455	0.17219527	0.30111781	0.55249548	0.12892255	174.27823	111.59291	42.939838	75.088875	137.77419	32.14904	1.931	-1.936	1.931	-1.936	0.1771103	0.18078512	0.69888216	0.44750455	0.17219527	0.30111781	0.55249548	0.12892255	174.27823	111.59291	42.939838	75.088875	137.77419	32.14904	0.1771103	0.18078512	14.0625	6.0743804	3.0297265	11.898311	5.0780392	2.5099561	3.7762554	31.787516	19.890484	5.9513035	3	0	0	2	5	36.554882	0	0	35.484978	104.82059	54.518974	0	0.062700003	65.794373	31.014997	10.999887	20.926258	27.047791	32.81308	0	0	0	91.735695	5.9359298	58.724319	18.439579	1.1219065	3.185575	35.225109	32.897186	33.501678	97.236732	113.23	0.86986607	249.3671	280.81909	0.461	3.1223269	-137.55995	-776.99091	-61.061668	-8.4168797	8.4168797	0.029279999	20.056089	7.8337212	-5.9656358	12.10296	0.000865578	-2.601752	0.71918809	1.3613338	0.5440076	-1.9619784	18.068596	2.883049	-139.50726	-775.3208	-86.111801	-9.3252697	9.3252697	-0.31711	0.44137684	2228.2058	3.0202169	3.2956471	-123.52322	-752.10602	-74.767609	-8.8573103	8.8573103	-0.52989	443.24081	297.44467	145.79614	346.31662	96.92421	574.36566	282.26132	151.64854	292.10434	0.67106789	0.32893211	0.78132832	0.21867166	1.295832	0.63681257	250.82927	1.1488537	0.040229447	2.9937201	1.9647382	0.6004588	212.625
0	O=C1NN(C(=O)N1c1ccccc1)C1C=CC2C3C=CC(C3)C21	155	11	0.45454547	0.83333331	6	3.1790702	8.7595892	1114	37	6	40	61.576717	1.539418	17	2	0.045454547	6	44	4	2	0.045454547	34	0	12.500935	10.29001	8.0949945	6.0605135	1	307.353	23	0	18	0	0	0	3	2	0	0	27	15.551678	11.68987	11.237184	7.5993195	0	0.47555268	5.7548876	136	1.3368704	1.8248628	-1.8248628	0.19330776	0.13402799	25.592316	52.499371	0	8.6190128	0	0	34.881084	33.211121	85.784325	0	0	31.009195	0	0	0.75739634	0.55230713	0.1141738	0.24260363	0.44769287	0.12842983	205.70615	150.00464	31.009195	65.890282	121.59179	34.881084	1.827	-1.8279999	1.827	-1.8279999	0.19321291	0.13402626	0.75739634	0.55230713	0.1141738	0.24260363	0.44769287	0.12842983	205.70615	150.00464	31.009195	65.890282	121.59179	34.881084	0.19321291	0.13402626	15.270233	5.7715645	2.2892821	10.839211	4.0274067	1.5768223	1.8979963	47.919479	23.80052	8.4946661	2	0	0	1	15	27.133842	0	0	9.4210396	173.61865	41.580635	0	2.9298999	21.012543	12.661704	3.9819686	0	17.643185	0	0	158.78867	18.868406	50.481178	8.5332699	47.724434	3.0017917	38.655727	3.9819686	2.7567475	177.65706	9.6599121	0	52.650002	0.75281638	271.59644	408.27084	1.819	3.133173	-164.51178	-1193.4236	143.92763	-9.0678797	9.0678797	0.043430001	135.19159	94.038902	-3.5340056	42.126236	0.24363039	-6.2516274	-0.63174522	5.7080288	0.59406745	-6.2934647	45.66024	2.0773888	-164.89978	-1187.6577	91.192261	-9.4735298	9.4735298	-0.096639998	0.17604676	4285.4175	3.7340305	3.2015543	-150.2251	-1167.3981	78.195328	-9.0711498	9.0711498	-0.090939999	527.51837	315.17322	212.34517	450.86447	76.653915	575.82147	388.16696	102.82804	187.65448	0.59746397	0.40253606	0.8546896	0.14531042	1.0915666	0.73583591	310.71878	1.0558558	0.055281751	3.8108389	1.4785827	0.89600718	291.09375
0	O=C(C=Nc1ccccc1)c1ccc(cc1)C(=O)C=Nc1ccccc1	155	17	0.47058824	0.8888889	9	3.8393612	9.0520449	2085	35	18	42	60.369835	1.4373771	16	6	0.13636364	18	44	4	8	0.18181819	22	0	13.948528	12.237604	8.0919447	6.7200847	0	340.38199	26	0	22	0	0	0	2	2	0	0	28	18.192024	14.77781	12.720346	9.7491493	0	0.41210872	5.8073549	128	1.2985576	1.7832522	-1.7832522	0.11438315	0.16019535	4.4170794	115.13711	0	0	16.917038	0	0	49.019615	122.54904	0	0	0	38.498993	0	0.84008712	0.60618782	0.11109574	0.15991288	0.39381218	0.048817147	291.12283	210.06764	38.498993	55.416031	136.47122	16.917038	1.7819999	-1.784	1.7819999	-1.784	0.11447811	0.1603139	0.84008712	0.60618782	0.11109574	0.15991288	0.39381218	0.048817147	291.12283	210.06764	38.498993	55.416031	136.47122	16.917038	0.11447811	0.1603139	20.727041	11.111111	6.8429751	13.193291	6.9316397	4.2077384	3.5173514	53.192688	22.047312	10.330333	4	0	0	0	18	38.498993	0	0	0	266.33502	30.316141	0	4.8569999	0	11.375222	34.428715	0	54.095581	33.57106	0	247.00458	0	5.513495	10.4291	47.724434	33.57106	0	6.37115	5.513495	247.00458	11.375222	34.428715	58.860001	0.71240044	346.53888	477.79587	4.2800002	2.611917	-177.27208	-1196.4995	79.47477	-9.4619703	9.4619703	-1.2032501	77.040924	7.2459822	2.0126798	54.740135	0.07466279	-3.5263956	0.9504835	3.8344784	1.7069921	10.195185	52.727455	3.6502748	-177.52089	-1188.1155	64.270302	-9.2221498	9.2221498	-1.1525	0.34508449	9231.2803	5.2077208	2.4736388	-163.12122	-1173.0435	60.238819	-9.4730597	9.4730597	-1.10897	636.33496	326.93735	309.39761	537.36609	98.968857	582.60236	551.96533	17.539722	30.63699	0.51378185	0.48621815	0.8444705	0.1555295	0.91555923	0.86741322	373.75677	1.0174419	0.018026935	5.4332886	1.4990245	0.72949737	334.54688
0	[S+2]([O-])([O-])(N)c1cccc(c1)C(=NO)c1ccccc1	155	9	0.44444445	0.80000001	5	2.9969764	8.2157164	694	28	12	31	55.699932	1.796772	12	5	0.15625	12	32	1	6	0.1875	19	0	10.709171	7.1961522	6.9751368	4.2320509	0	276.31601	19	0	13	0	0	0	2	3	0	1	20	13.880469	8.6733618	9.0201864	6.1161566	0	0.5023343	5.321928	96	1.984463	1.4572484	-1.4572484	0.19383325	0.18213716	44.015617	50.643379	6.6995511	0	10.324173	4.1846013	0	0	85.784325	10.885262	9.0437498	32.016521	11.166143	0	0.78210187	0.562374	0.16309913	0.21789816	0.43762603	0.054799031	207.07188	148.89601	43.182667	57.691441	115.86732	14.508774	1.456	-1.457	1.456	-1.457	0.19368131	0.18188058	0.78210187	0.562374	0.16309913	0.21789816	0.43762603	0.054799031	207.07188	148.89601	43.182667	57.691441	115.86732	14.508774	0.19368131	0.18188058	15.39	6.6352043	3.9861591	12.210832	5.1917138	3.0851595	3.3365865	38.387516	18.934484	7.3718295	4	0	0	2	12	42.901787	0	0	20.13512	150.87813	16.805161	16.965525	1.5606	31.291433	50.928436	32.244846	0	6.37115	20.950596	0	158.78867	0	0	7.2525001	48.171688	19.399862	27.154837	6.37115	31.291433	158.78867	2.7567475	6.6407428	92.75	0.81643969	264.76334	338.44019	2.132	5.4848104	-147.2916	-900.14746	-12.68709	-9.39083	9.39083	-0.62805998	45.215324	6.5681944	-2.4991479	36.208961	0.003701435	-9.4112453	1.2918767	3.0617762	1.2263496	-1.919185	38.708107	7.9064369	-148.86288	-890.98297	118.52431	-9.4627104	9.4627104	-1.5787899	1.5112969	3199.2861	3.402699	6.1205792	-135.01993	-873.95416	-4.3861198	-9.5921898	9.5921898	-0.86434001	476.97739	260.35574	216.62164	361.68301	115.29439	379.07797	315.61774	43.734097	63.460224	0.54584503	0.45415497	0.75828123	0.24171877	0.79475039	0.66170377	280.95023	1.1510918	0.16638075	3.0059264	1.6245657	1.2261113	240.04688
0	[S+2]([O-])([O-])(Oc1ccc2ccccc2c1)c1cccc(c1)C(=O)O	155	12	0.5	1	6	3.3600895	8.741869	1234	36	16	35	55.408848	1.5831099	12	5	0.13513513	17	37	1	5	0.13513513	19	0	12.655805	9.350853	8.1309786	5.3867512	0	328.34399	23	0	17	0	0	0	0	5	0	1	25	16.449383	11.242276	10.954327	7.7491498	0	0.45137304	5.643856	122	1.556331	1.8008765	-1.8008765	0.16571876	0.18184826	20.713423	61.38269	11.512783	0	10.324173	18.893101	0	28.926888	85.784325	0	0	32.016521	18.512018	7.7675405	0.70418036	0.58481312	0.19705708	0.29581967	0.41518685	0.098762572	208.32011	173.00729	58.296082	87.513351	122.82617	29.217274	1.801	-1.8	1.801	-1.8	0.16546363	0.18166667	0.70418036	0.58481312	0.19705708	0.29581967	0.41518685	0.098762572	208.32011	173.00729	58.296082	87.513351	122.82617	29.217274	0.16546363	0.18166667	17.811199	7.4861112	4.3456788	13.679488	5.6754298	3.2622657	3.3755205	44.831516	22.468485	8.6564102	4	0	0	2	15	32.016521	0	0	0	184.70366	39.624897	27.133842	3.3057001	8.545414	55.917152	8.583149	25.385227	27.047791	1.5507339	0	199.22096	0	5.2434282	8.5163097	72.033905	8.545414	26.935961	8.4290028	5.1459289	194.07503	7.7454643	8.583149	80.669998	0.82273489	295.83347	399.08844	3.8729999	2.7831631	-179.3847	-1142.9115	-114.91783	-8.7000599	8.7000599	-1.5521801	55.772213	8.6422491	-5.1833224	43.129086	0.029693561	-9.9741297	0.28908959	4.1957107	0.82135385	-0.51361239	48.312408	2.194237	-181.01929	-1129.9128	27.847441	-8.7360802	8.7360802	-2.1800101	1.0643023	5594.1987	4.1276646	2.3882265	-167.03998	-1112.2341	-120.11601	-8.8036499	8.8036499	-1.31548	553.34332	272.03027	281.31305	397.67361	155.66971	489.92651	506.36349	9.2827883	16.436989	0.49161208	0.50838792	0.7186743	0.28132573	0.88539338	0.91509825	315.43805	1.1599059	0.072157763	4.169827	1.5116994	1.1201072	283.07812
0	o1c(C)ccc1C(c1ccc(cc1)C(c1oc(C)cc1)c1oc(C)cc1)c1oc(C)cc1	155.5	13	0.46153846	0.85714287	7	3.5572486	9.7273207	2926	47	26	58	74.945526	1.2921642	26	10	0.16129032	26	62	0	10	0.16129032	36	0	18.715897	17.082903	10.829145	9.1961527	0	426.51199	32	0	28	0	0	0	0	4	0	0	36	22.241911	19.413485	15.474367	12.208381	0	0.36708876	6.1699252	176	1.2619706	2.3291256	-2.3291256	0.051488679	0.19912836	51.184631	59.715405	67.668152	0	0	0	0	177.44702	49.019615	0	0	0	0	10.015024	0.97587031	0.56976688	0.024129691	0.024129691	0.43023312	0	405.03482	236.48166	10.015024	10.015024	178.56819	0	2.3299999	-2.3280001	2.3299999	-2.3280001	0.051502146	0.19931272	0.97587031	0.56976688	0.024129691	0.024129691	0.43023312	0	405.03482	236.48166	10.015024	10.015024	178.56819	0	0.051502146	0.19931272	23.728395	10.318048	5.3265305	16.55888	7.110064	3.6378267	3.6792095	69.824615	36.087383	12.630993	0	0	0	0	20	0	0	0	0	316.16989	77.683182	0	7.6526799	0	0	0	0	49.961716	38.029385	8.8215923	211.71822	0	133.30406	12.2112	38.029385	0	0	58.78331	0	211.71822	0	133.30406	52.560001	0.70363003	415.04987	606.15948	4.8600001	0.45345122	-226.31148	-1884.6705	28.39809	-8.7358799	8.7358799	0.22826999	30.024931	4.3062878	-5.4628372	19.481066	0.019985925	-8.014576	0.36534414	4.3958635	0.32564318	1.4563841	24.943903	0.7827816	-226.93355	-1878.8984	-37.061798	-8.8880997	8.8880997	-0.00599	0.93895406	9255.9873	4.6584964	0.22943844	-212.00294	-1860.4966	-14.75464	-8.8988504	8.8988504	0.093819998	784.29596	489.79626	294.49973	762.83386	21.462114	1141.2252	685.59534	195.29654	455.62994	0.62450439	0.37549564	0.97263521	0.027364815	1.4550952	0.87415385	483.85657	0.99311531	0.10546629	4.0855427	2.8927996	1.3268034	429.46875
0	s1c2ccccc2[nH0]c1C(C#N)=C(C)C1=Cc2ccccc2OC1=O	155.5	12	0.5	1	6	3.3429863	9.0018644	1469	42	15	37	59.291664	1.6024773	12	4	0.1	16	40	3	5	0.125	20	1	14.131821	11.196153	8.4899883	5.9820509	0	344.39398	25	0	20	0	0	0	2	2	0	1	28	17.38854	13.26722	12.169035	8.4350882	0	0.43513325	5.8073549	136	1.4218327	1.549269	-1.549269	0.19305739	0.17643614	23.680311	57.963623	20.299505	19.760618	0	14.708499	0	61.905529	73.529427	0	17.742489	0	21.753254	0	0.88288891	0.561858	0.069869034	0.1171111	0.438142	0.047242068	274.8815	174.93069	21.753254	36.461754	136.41255	14.708499	1.55	-1.549	1.55	-1.549	0.19290322	0.17624274	0.88288891	0.561858	0.069869034	0.1171111	0.438142	0.047242068	274.8815	174.93069	21.753254	36.461754	136.41255	14.708499	0.19290322	0.17624274	18.367348	7.9349999	3.7040815	12.409854	5.2655153	2.4248097	2.613771	49.905518	20.252483	9.9169483	3	0	0	0	17	36.991985	0	0	0	224.76378	41.04594	0	4.595984	10.999887	24.530994	23.862217	47.661102	4.115149	6.37115	0	147.22098	17.643185	69.84713	9.7881002	23.862217	58.844772	0	32.331474	6.0755024	141.14548	25.388649	64.603706	62.98	0.77503794	311.34326	444.3576	4.3990002	3.9193037	-172.2312	-1187.0963	74.449272	-9.0532703	9.0532703	-1.20818	77.006073	17.200003	0.34818259	44.251949	0.011246181	-5.1012788	-0.88067144	5.352108	0.099744007	11.071438	43.903767	4.1448822	-173.92976	-1183.3951	50.578659	-9.2842398	9.2842398	-1.21583	0.4547244	6214.8936	4.2480445	4.6523519	-158.23724	-1159.998	68.300468	-9.3481598	9.3481598	-1.29501	589.5686	313.92029	275.64832	527.81982	61.748802	486.57642	426.97925	38.27195	59.597172	0.53245759	0.46754241	0.89526445	0.10473557	0.82530928	0.7242232	345.04501	1.0855603	0.057645872	4.4742627	1.2913268	1.0742506	317.25
0	S(C)C(SC)=C1CCCC(C1=C(C#N)C#N)=C(SC)SC	155.5	8	0.5	1	4	2.8337493	8.5556669	850	35	0	39	62.468678	1.601761	18	10	0.25641027	0	39	3	13	0.33333334	34	2	15.914727	10.121321	11.252789	3.4571068	0	354.58701	21	0	15	0	0	0	2	0	0	4	21	15.828063	10.999636	10.175294	4.2996597	0	0.45371634	5.3923173	96	3.0629025	1.0505263	-1.0505263	0.12931232	0.18098608	91.306816	0	42.807552	0	0	0	0	113.41598	0	79.042473	35.484978	0	0	0	1	0.62957746	0	0	0.37042254	0	362.0578	227.94342	0	0	134.11436	0	1.044	-1.051	1.044	-1.051	0.1302682	0.1807802	1	0.62957746	0	0	0.37042254	0	362.0578	227.94342	0	0	134.11436	0	0.1302682	0.1807802	19.047619	9.9039783	4.4875345	19.788074	10.309188	4.6781459	9.7142372	52.202274	30.117725	9.9326029	2	0	0	0	19	35.484978	0	0	0	313.7605	0	0	4.4772682	0	0	0	95.322205	0	139.50699	0	0	56.605217	128.87816	10.0219	0	62.118713	0	45.945793	0	56.605217	0	255.64285	47.580002	0.80539274	362.0578	440.26596	4.244	3.3766677	-145.59961	-1087.0714	107.06582	-8.3575401	8.3575401	-1.22188	62.727398	9.8270216	-1.0348923	28.703072	0.34576228	-5.5140896	-3.2103169	7.8863649	0.16414475	19.175493	29.737963	3.1933501	-151.79779	-1084.062	82.927681	-9.4386196	9.4386196	-1.34418	0.412862	3893.6628	3.313735	3.3367701	-135.32027	-1054.4117	124.17396	-8.8867397	8.8867397	-1.51587	548.51062	285.95505	262.5556	548.51062	0	298.53705	275.94595	23.399422	22.591106	0.52132994	0.47867003	1	0	0.54426849	0.50308222	373.40146	1.0506282	0.25503209	2.9223695	1.9279586	1.475817	337.5
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[nH0]1ccccc1c1ccccc1	155.5	7	0.42857143	0.75	4	2.5765328	8.3624344	606	39	18	40	72.719223	1.8179805	12	5	0.12195122	18	41	3	5	0.12195122	20	0	14.03641	9.350853	7.5757375	5.1040592	0	384.30399	28	0	17	0	0	0	4	7	0	0	29	20.681435	11.242276	13.307438	7.357738	0	0.38060221	5.8579812	136	0.00000000966	2.5807309	-2.5807309	0.12155061	0.13538687	18.954454	90.212708	0	0	18.782692	6.6995511	13.399102	24.509808	73.529427	0	0	0	107.47572	7.7675405	0.57345313	0.59026903	0.31894097	0.42654687	0.409731	0.1076059	207.20639	213.28249	115.24326	154.1246	148.04851	38.881344	2.5799999	-2.5799999	2.5799999	-2.5799999	0.12170543	0.13527131	0.57345313	0.59026903	0.31894097	0.42654687	0.409731	0.1076059	207.20639	213.28249	115.24326	154.1246	148.04851	38.881344	0.12170543	0.13527131	24.271107	12	7.3350697	16.291576	7.9250073	4.7883749	4.6111021	47.935516	18.206484	9.4999313	2	0	0	1	15	5.6825762	0	0	0	192.67709	137.04987	13.566921	3.8654001	25.385227	38.042377	0	152.80502	0	0	0	199.58852	0	13.513671	9.7742996	21.256849	42.170757	152.80502	5.2434282	14.212565	193.64619	0	0	170.58	0.8658098	361.33099	443.86652	4.1300001	1.2512321	-234.20856	-1536.4366	62.955551	-9.1282101	9.1282101	-2.48154	73.664833	10.038399	-16.165384	46.052212	0.069613546	-11.710357	1.9676497	5.8594584	9.4840746	9.6774969	62.217598	1.2581851	-234.76561	-1519.2362	84.513023	-9.20436	9.20436	-2.46297	0.30111098	9173.5234	4.8857431	0.9982695	-212.21242	-1501.0179	15.2183	-9.2593298	9.2593298	-2.47544	633.22461	278.80118	349.98627	362.02399	271.20065	719.30707	902.9646	71.185097	183.65755	0.44028798	0.55270475	0.57171494	0.42828506	1.1359429	1.4259783	375.75159	1.1970339	0.072285771	4.537529	1.7692225	1.2199607	321.04688
0	O=CC=1C=C2C=C(C(=O)N=C2=CC=1N)C(=O)OCC	155.5	10	0.5	1	5	3.0536363	8.202651	696	31	0	30	51.047253	1.7015752	11	6	0.19354838	0	31	8	6	0.19354838	23	0	10.174065	7.5165076	5.6004715	3.7278328	1	259.241	19	0	13	0	0	0	2	4	0	0	20	13.991199	8.5769854	9.0620804	4.8981781	0	0.5023343	5.321928	96	2.0100753	1.7602254	-1.7602254	0.16996817	0.17700915	36.167694	36.278225	23.711952	18.504883	0	27.65803	0	43.257484	6.6995511	0	5.6825762	0	40.700764	9.1548758	0.68721288	0.42569986	0.20118004	0.31278715	0.57430011	0.1116071	170.30237	105.49525	49.855637	77.513672	142.32079	27.65803	1.76	-1.76	1.76	-1.76	0.16988637	0.17727272	0.68721288	0.42569986	0.20118004	0.31278715	0.57430011	0.1116071	170.30237	105.49525	49.855637	77.513672	142.32079	27.65803	0.16988637	0.17727272	15.39	6.6352043	3.3659606	10.661479	4.493629	2.2393653	2.5215123	35.622723	17.475277	6.7397738	4	0	0	1	9	46.383339	0	0	17.742489	127.5765	43.56089	0	0.086900003	32.897186	14.535774	102.73176	20.926258	0	29.099003	0	52.929554	0	33.326015	6.7088399	82.58654	16.78553	0	12.313473	32.897186	52.929554	35.462032	53.471233	98.82	0.80672884	247.81602	321.34836	0.49700001	6.3060775	-152.16589	-879.5965	-58.57478	-9.2186604	9.1824799	-6.3188801	96.279297	17.055204	-1.3833914	39.604691	0.001552293	-8.6565142	-0.32163695	42.749378	41.728268	-2.8098903	40.988083	5.0773191	-152.57727	-872.01953	-72.003159	-9.9929104	9.0858603	-6.2151399	0.89665443	3381.8352	3.6118057	5.9663959	-139.06738	-860.97443	-75.354919	-9.1854401	9.1067495	-6.2094598	468.17639	306.85449	161.3219	349.19714	118.97925	540.0639	283.92654	145.53258	256.13733	0.65542495	0.34457505	0.74586666	0.25413337	1.1535479	0.60645211	262.35144	1.0973164	0.02204125	3.7104349	1.5572008	0.55086213	236.25
0	Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc(Br)cc1	155.5	13	0.46153846	0.85714287	7	3.3878481	9.562767	2291	51	23	43	77.116173	1.7933993	13	5	0.10869565	23	46	1	5	0.10869565	22	0	19.238426	12.005553	11.806553	6.8034182	0	547.22296	30	2	22	0	0	0	1	4	0	1	33	21.302753	14.38854	14.375048	9.7491493	0	0.37824166	6.044394	162	1.5531098	2.3490891	-2.3490891	0.14356275	0.19846736	33.431301	55.45002	0	0	8.458519	19.342672	4.1846013	98.03923	141.41248	0	0	0	13.566921	37.918884	0.7973029	0.70649403	0.12502483	0.20269708	0.29350597	0.077672251	328.33304	290.9375	51.485802	83.471596	120.86711	31.985792	2.3469999	-2.349	2.3469999	-2.349	0.14358756	0.19838229	0.7973029	0.70649403	0.12502483	0.20269708	0.29350597	0.077672251	328.33304	290.9375	51.485802	83.471596	120.86711	31.985792	0.14358756	0.19838229	23.168043	9.8680553	5.0101776	20.197325	8.5601406	4.3308821	5.7630649	60.696308	26.141691	12.373292	4	0	0	0	21	56.468704	0	0	0	310.05081	36.03175	0	6.0770001	0	73.455894	6.8792672	0	29.804539	12.835588	0	244.106	0	91.908188	12.05553	81.768028	19.596598	3.1014678	5.9423227	14.744605	229.36139	5.6876111	98.787453	77.239998	0.98783123	411.80463	553.96405	5.994	4.1277423	-233.28235	-1751.4745	56.832802	-9.8748398	9.8748398	-1.31635	64.444962	10.102409	-4.6000986	45.545231	0.036201935	-12.070258	-0.73067385	4.5105834	0.43374184	4.9812078	50.145332	5.5577598	-234.40985	-1728.8912	147.72868	-9.8659897	9.8659897	-1.6263601	1.8600208	14806.496	5.201684	4.173141	-218.16689	-1710.8075	52.946541	-9.9375496	9.9375496	-1.28391	684.85315	262.41803	422.43515	600.34766	84.505493	615.89508	992.30017	160.01712	376.40506	0.38317412	0.61682588	0.87660784	0.12339213	0.89930969	1.4489239	432.65469	1.3625222	0.1271043	3.6764889	2.0686316	1.3107305	401.625
0	Clc1ccc(NN=C2C(=O)OC(OC2=O)(C)C)cc1	155.5	11	0.45454547	0.83333331	6	3.214304	8.1709433	758	27	6	30	56.133419	1.871114	11	4	0.12903225	6	31	3	5	0.16129032	22	0	11.023501	7.309401	5.8102722	3.3213673	0	282.68298	19	0	12	1	0	0	2	4	0	0	20	14.043606	8.2151785	8.8718109	4.2996597	0	0.5023343	5.321928	98	1.7977722	1.701964	-1.701964	0.1891433	0.16277809	36.811615	17.061544	0	9.7275572	6.6995511	0	29.416998	86.514969	29.581947	0	13.296394	0	32.141354	0	0.73872763	0.61830992	0.1230282	0.26127234	0.38169006	0.13824415	192.99403	161.53467	32.141354	68.257904	99.717262	36.11655	1.701	-1.7029999	1.701	-1.7029999	0.18930042	0.16265415	0.73872763	0.61830992	0.1230282	0.26127234	0.38169006	0.13824415	192.99403	161.53467	32.141354	68.257904	99.717262	36.11655	0.18930042	0.16265415	15.39	6.1854935	4.2314048	12.506677	4.9645133	3.3632903	3.2678719	36.042725	18.853277	6.881063	3	0	0	1	9	36.554882	0	0	9.4210396	157.26111	47.823612	0	1.9703	0	36.135906	69.724205	0	0	16.663008	0	74.073341	0	108.55742	6.9112701	69.724205	16.663008	0	0	24.145582	70.572739	18.247675	105.80067	76.989998	0.86682725	261.25192	326.11227	3.204	4.1614575	-162.86635	-938.39709	-93.836922	-9.29669	9.29669	-1.19243	58.363255	17.821255	-1.6674539	30.596577	0.06985227	-0.82097512	-0.079761863	1.9877701	1.2962966	7.9675608	32.26403	3.3389349	-162.44612	-931.51611	-97.781822	-9.3885002	9.3885002	-1.27622	0.60076714	4289.8281	3.8955617	4.2477636	-147.70137	-914.92987	-105.17953	-9.2300301	9.2300301	-1.28092	485.2363	231.25984	253.97646	372.09274	113.14355	393.37299	432.52191	22.716618	39.148918	0.47659221	0.52340782	0.76682794	0.23317207	0.81068337	0.89136344	270.41116	1.1817696	0.07342913	3.5778892	1.2463326	0.96952963	239.20312
0	Clc1ccc(C=C2C(=O)OC(OC2=O)(C)C)c(Cl)c1	155.5	10	0.5	1	5	3.0613687	8.1979818	702	29	6	29	49.55645	1.7088431	10	3	0.1	6	30	3	4	0.13333334	21	0	11.710181	7.809401	6.1740222	3.8153841	0	301.125	19	0	13	2	0	0	0	4	0	0	20	14.206742	8.7925291	8.7824945	4.9494896	0	0.5023343	5.321928	100	1.959247	1.4194645	-1.4194645	0.21280497	0.19600537	34.631809	17.061544	2.2085397	1.1085443	0	0	29.416998	76.468605	71.4188	0	0	0	32.141354	0	0.76722664	0.68075079	0.12153754	0.23277335	0.31924921	0.1112358	202.89784	180.02876	32.141354	61.558353	84.427437	29.416998	1.416	-1.42	1.416	-1.42	0.21327683	0.19577464	0.76722664	0.68075079	0.12153754	0.23277335	0.31924921	0.1112358	202.89784	180.02876	32.141354	61.558353	84.427437	29.416998	0.21327683	0.19577464	15.39	5.7800002	3.7616327	13.626801	5.0811677	3.2883577	3.6442137	37.115929	17.520069	7.1642184	2	0	0	0	13	27.133842	0	0	0	195.77989	34.424511	0	3.2655001	0	15.490929	69.724205	0	3.185575	3.185575	0	59.930767	17.643185	144.94931	7.1381998	69.724205	0	0	6.37115	7.0012131	52.929554	33.134113	144.94931	52.599998	0.89708984	264.45621	335.6687	4.5279999	1.9987669	-166.11026	-960.52698	-126.03379	-9.9433098	9.9433098	-1.19153	51.208908	12.52691	-6.7012987	25.163616	0.028081225	-1.1194727	0.36430153	1.9207093	0.21753824	11.205291	31.864914	1.4990283	-164.81465	-945.75598	-130.80939	-10.23298	10.23298	-1.18214	0.26958293	3553.5977	3.4352689	2.0513334	-151.8658	-940.31305	-135.21152	-9.6702099	9.6702099	-1.20704	470.07022	204.46513	265.6051	373.5957	96.474525	289.52261	377.15924	61.139965	87.636612	0.43496719	0.56503278	0.79476571	0.20523429	0.61591357	0.80234659	281.7673	1.2243186	0.10190786	3.1862571	1.3146155	1.0171492	245.95312
0	Clc1cc(Cl)c(N=Nc2sc([nH0]c2C)C(C#N)=Cc2occc2)c(Cl)c1	155.5	14	0.5	1	7	3.588784	9.0914831	1836	37	16	35	68.753822	1.964395	9	6	0.16216215	16	37	2	8	0.21621622	18	1	16.28763	9.4641018	9.1208382	4.4373927	0	423.711	26	0	17	3	0	0	4	1	0	1	28	18.681435	11.1459	12.473565	6.1766701	0	0.41210872	5.8073549	134	1.4858564	1.5750602	-1.5750602	0.12996151	0.29426932	25.991518	66.455009	39.722961	0	19.760618	0	0	80.022194	88.745842	9.4210396	27.163528	0	5.6825762	2.503756	0.92353129	0.58428735	0.022399522	0.076468721	0.41571265	0.054069199	337.52209	213.53894	8.1863317	27.946951	151.93011	19.760618	1.577	-1.573	1.577	-1.573	0.12999366	0.29434201	0.92353129	0.58428735	0.022399522	0.076468721	0.41571265	0.054069199	337.52209	213.53894	8.1863317	27.946951	151.93011	19.760618	0.12999366	0.29434201	20.727041	9.4674559	5.2992001	17.492804	7.932941	4.4175167	5.3372836	50.563137	18.594864	10.647074	4	0	0	0	16	42.267143	0	0	0	275.08313	41.712605	0	7.5632038	0	16.78553	0	47.661102	9.1351423	42.833363	0	104.16656	17.643185	185.73596	10.5711	9.5073462	81.170898	0	25.736889	17.373716	90.479164	17.643185	182.04964	74.540001	0.91801691	365.46906	461.55029	5.5999999	2.5204582	-206.38214	-1290.11	146.23952	-8.8448601	8.8448601	-1.6937	44.042557	7.7510195	-1.5555803	29.026205	0.023057811	-4.8885956	-0.75181842	3.8664305	0.1494911	4.1276627	30.581787	3.4935887	-205.53961	-1283.9747	102.43553	-9.0185804	9.0185804	-1.78223	0.53022927	10713.731	5.0284657	2.9768336	-183.27539	-1254.4	140.83759	-9.0321102	9.0321102	-1.8685	654.24823	301.62033	352.6279	610.52881	43.719402	475.65527	554.68365	51.007557	79.028404	0.4610182	0.5389818	0.9331761	0.066823877	0.72702569	0.84781837	385.46985	1.2100626	0.030848419	4.9915619	1.4548181	0.87670386	350.15625
0	N#CC(=CNNc1ccccc1)c1ccccc1	155.5	11	0.45454547	0.83333331	6	3.2498083	8.0105972	701	22	12	31	42.116123	1.3585846	13	5	0.15625	12	32	1	6	0.1875	18	1	9.7980661	8.350853	5.6223245	4.6100426	1	235.28999	18	0	15	0	0	0	3	0	0	0	19	12.631546	10.217332	8.8981781	6.7828231	0	0.52150291	5.2479277	84	1.6372435	1.2051277	-1.2051277	0.12200622	0.18869498	23.445467	49.127785	37.537533	0	0	0	0	26.718348	98.03923	0	17.742489	7.7507091	0	0	0.970231	0.57708508	0.029769022	0.029769022	0.42291489	0	252.61086	150.25078	7.7507091	7.7507091	110.11079	0	1.205	-1.205	1.205	-1.205	0.1219917	0.18838175	0.970231	0.57708508	0.029769022	0.029769022	0.42291489	0	252.61086	150.25078	7.7507091	7.7507091	110.11079	0	0.1219917	0.18838175	14.409972	8.2268429	4.8979592	9.3978195	5.2155824	3.0403864	2.7230613	38.368309	14.871691	7.3295898	1	0	0	2	14	17.742489	0	0	18.842079	203.10104	6.6995511	0	3.167784	17.888229	17.888229	0	47.661102	3.185575	0	0	196.83177	0	2.7567475	7.3232398	0	31.059357	17.888229	19.787321	23.830551	193.64619	0	0	47.849998	0.68399692	260.36157	343.99277	2.7579999	3.6291833	-117.83148	-709.5191	128.57295	-8.8016596	8.8016596	-0.14229999	52.728806	4.8007221	1.7312349	35.523537	0.005939019	-1.6931931	-0.21638162	3.1613271	0.14067	9.4536629	33.792301	3.515862	-117.94038	-707.49786	125.44992	-8.9439898	8.9439898	-0.23283	0.47350967	3463.1323	3.8364789	3.6388967	-106.71801	-690.48785	126.5654	-8.8941298	8.8941298	-0.39484999	503.84836	275.15588	228.69247	498.92319	4.9251657	331.56284	275.57443	46.463402	55.9884	0.54610854	0.45389149	0.9902249	0.009775095	0.65806079	0.54693925	281.91	0.94529563	0.082883261	3.8036826	1.3820535	1.0950594	248.90625
0	O=[N+]([O-])c1cccc(NN=C(C#N)C(=O)OCC)c1	155.5	11	0.45454547	0.83333331	6	3.2641876	8.1841478	796	25	6	29	53.608421	1.8485662	10	8	0.27586207	6	29	3	9	0.31034482	19	1	9.9911423	6.5165076	5.234973	3.0284741	0	262.22501	19	0	11	0	0	0	4	4	0	0	19	14.250712	7.5520415	9.0789175	4.0816817	0	0.48546076	5.2479277	86	2.3442824	1.7682267	-1.7682267	0.18330117	0.17531395	44.005516	44.571644	20.299505	8.6190128	6.6995511	6.6995511	14.708499	31.002581	12.254904	0	31.038883	0	47.497971	2.503756	0.7106005	0.46053153	0.18525925	0.2893995	0.53946847	0.10414027	191.79205	124.2981	50.001724	78.109329	145.60329	28.107601	1.7690001	-1.768	1.7690001	-1.768	0.18315433	0.17533937	0.7106005	0.46053153	0.18525925	0.2893995	0.53946847	0.10414027	191.79205	124.2981	50.001724	78.109329	145.60329	28.107601	0.18315433	0.17533937	17.052631	9.03125	5.8775511	11.617596	6.008389	3.837949	3.6738439	33.635929	16.382071	6.5669751	3	0	0	1	8	40.73045	0	0	9.4210396	139.02844	71.241959	0	1.449384	0	35.476055	34.862103	119.52237	0	16.663008	0	70.572739	0	38.839512	6.6400099	41.94772	47.722363	50.935009	16.601746	23.401724	70.572739	31.428471	33.326015	120.3	0.8386209	269.90137	312.68597	1.513	5.1988702	-158.27802	-874.98566	23.49398	-9.6184702	9.6184702	-1.4138499	54.385345	15.587811	0.7721262	32.468754	0.021674681	-5.2144847	0.6732232	2.0037801	0.62745678	3.6301038	31.696627	5.5352335	-158.67433	-872.60211	28.148701	-9.5894098	9.5894098	-1.48585	1.0999234	3902.8271	3.8579147	4.8506627	-142.04474	-848.97937	11.23353	-9.6965799	9.6965799	-1.46645	500.6395	272.3082	228.33133	361.59369	139.04582	481.71317	403.68979	43.97686	78.023399	0.5439207	0.4560793	0.72226357	0.27773643	0.96219569	0.8063482	273.26846	1.1179323	0.029386271	3.9186509	1.6010565	0.67175174	234.5625
0	[Cl+3]([O-])([O-])([O-])[O-].[o+]1c2CCCCc2c(Cc2ccccc2)c2CCCCc12	155.5	9	0.8888889	8	1	2.9645524	8.5735111	876	34	12	49	73.030655	1.4904215	23	2	0.039215688	12	51	0	2	0.039215688	39	0	15.425847	12.250712	10.291892	8.0320044	0	378.85199	26	0	20	1	0	0	0	5	0	0	28	18.570704	13.363597	12.415816	9.5993195	0	0.41210872	5.8073549	134	0.0000000163	1.7945635	-1.7945635	0.18711805	0.12309075	76.776947	43.146637	0	0	0	0	16.917038	65.326271	61.274521	14.74075	0	67.279411	0	0	0.7562784	0.60389048	0.19475222	0.2437216	0.39610952	0.048969381	261.26514	208.62096	67.279411	84.196449	136.84062	16.917038	1.798	-1.794	1.798	-1.794	0.1868743	0.12318841	0.7562784	0.60389048	0.19475222	0.2437216	0.39610952	0.048969381	261.26514	208.62096	67.279411	84.196449	136.84062	16.917038	0.1868743	0.12318841	20.727041	9.4674559	6.2608695	18.042807	8.1933641	5.3957109	5.6858187	56.726238	32.571762	9.9493017	4	0	2	0	19	64.77565	0	17.244507	0	244.89383	16.917038	0	4.4337502	0	0	100.00406	0	23.639942	103.84937	0	88.215919	75.473625	0	8.8393002	109.51141	0	0	23.639942	0	258.03159	0	0	81.419998	0.78340185	345.46158	483.59854	6.5009999	30.134398	-209.64351	-1502.1642	252.89352	-9.3498802	9.3498802	-3.34162	47.763813	6.0053983	-0.68710583	46.978859	0.083389148	-52.402691	0.83104122	5.5434465	13.205635	-11.678322	47.665966	30.597469	-209.28716	-1491.0576	331.4104	-8.9418201	8.9418201	-3.71418	6.3146009	7966.9209	4.5857511	30.531418	-195.27026	-1498.0865	-34.99062	-10.91923	10.91923	-3.7107401	648.68317	377.01096	271.67218	486.20935	162.4738	677.86572	487.37991	105.33877	190.48579	0.58119434	0.41880569	0.74953288	0.25046712	1.0449874	0.75133741	391.90729	1.0793504	0.12341627	3.4329588	2.3773923	1.2060208	351
0	O=C(Oc1ccc(cc1)C=CC(=O)c1ccccc1)c1ccc(OC)cc1	155.5	18	0.5	1	9	3.8996887	9.1562271	2328	38	18	45	60.032814	1.3340626	18	8	0.17021276	18	47	3	9	0.19148937	26	0	14.793247	13.160254	8.392971	6.9641018	1	358.39301	27	0	23	0	0	0	0	4	0	0	29	19.062267	15.648053	13.152199	10.065646	0	0.40063059	5.8579812	134	1.2956247	1.8632846	-1.8632846	0.16034599	0.18671969	29.414736	93.693985	0	8.458519	0	14.708499	0	87.992867	98.03923	0	0	0	29.637598	2.503756	0.87145025	0.59863889	0.088191591	0.12854975	0.40136114	0.04035816	317.59933	218.17345	32.141354	46.849854	146.27574	14.708499	1.863	-1.864	1.863	-1.864	0.16049382	0.18669528	0.87145025	0.59863889	0.088191591	0.12854975	0.40136114	0.04035816	317.59933	218.17345	32.141354	46.849854	146.27574	14.708499	0.16049382	0.18669528	21.702734	11.253463	6.7795382	14.711287	7.5037894	4.465456	4.0885334	55.690273	25.425726	10.536901	2	0	0	0	19	27.133842	0	0	0	279.41147	45.091568	0	4.8105001	21.999775	13.433075	0	0	57.281158	35.383869	0	247.00458	17.643185	10.486856	10.4201	47.724434	21.999775	0	20.043581	0	247.00458	31.07626	35.383869	52.599998	0.71859354	364.44919	498.74231	5.6160002	4.9979992	-193.9082	-1314.3622	-43.959179	-9.3476496	9.3476496	-0.65815002	99.78965	18.394909	-1.1061926	61.28194	0.077070162	-3.0946782	1.6216742	4.6573577	0.2207858	13.756694	62.388134	4.6700759	-194.31256	-1303.1538	-51.35923	-9.2380304	9.2380304	-0.52929997	0.63136244	11515.156	5.6683307	4.6884346	-181.02641	-1292.907	-49.920658	-9.4214602	9.4214602	-0.69967997	665.59955	373.26077	292.33878	590.95862	74.640923	695.38483	544.91949	80.921997	150.46535	0.56078881	0.43921119	0.88785911	0.11214088	1.0447495	0.8186897	391.79578	1.0101357	0.032512173	5.8355346	1.2833748	1.052213	354.79688
0	O=C(NO)CN	155.5	4	0.5	1	2	1.8256052	4.7600174	31	4	0	12	21.509775	1.7924813	6	4	0.36363637	0	11	1	4	0.36363637	10	0	3.139919	1.2071068	1.4395326	0.35355338	1	90.082001	6	0	2	0	0	0	2	2	0	0	5	4.9915638	1.2844571	2.8080604	0.40824831	0	0.85240519	3.321928	20	2.8371687	1.1150155	-1.1150155	0.23106727	0.28901601	0	21.723097	17.238026	8.6190128	10.324173	12.949531	0	0	0	0	0	5.3395767	24.733065	6.6511192	0.44228664	0.34136996	0.34136996	0.55771333	0.65863007	0.2163434	47.580135	36.723759	36.723759	59.997463	70.853836	23.273705	1.1160001	-1.115	1.1160001	-1.115	0.2311828	0.28878924	0.44228664	0.34136996	0.34136996	0.55771333	0.65863007	0.2163434	47.580135	36.723759	36.723759	59.997463	70.853836	23.273705	0.2311828	0.28878924	6	3.2	3	5.03652	2.57372	2.3101876	2.1604321	11.324758	6.1972418	1.9924271	3	0	0	3	1	13.566921	0	0	10.885262	20.299505	12.949531	34.708015	-1.5495	53.52227	5.2587838	49.46632	18.439579	0	0	0	0	0	0	1.98259	23.862217	0	46.229187	0	32.897186	0	23.698362	0	75.349998	0.88070613	107.5776	102.28384	-1.8	3.3943624	-60.38279	-203.14482	-48.312328	-9.71737	9.71737	1.15955	14.217881	3.2136548	2.5532639	9.1565208	0.045274109	-4.3961134	0.23625237	0.44108695	2.5710475	1.1250929	6.6032567	3.0827317	-60.664177	-202.61179	-50.731689	-10.40042	10.40042	0.77948999	0.58048522	269.0209	1.7281204	3.0292747	-53.780704	-193.6593	-45.431	-9.7796898	9.7796898	0.65101999	240.19734	157.94763	82.249695	122.20837	117.98897	176.26956	91.708412	75.697937	84.56115	0.65757447	0.34242553	0.50878322	0.49121681	0.7338531	0.38180447	109.41523	1.1357857	0.095758468	1.6488621	0.95640928	0.51023817	79.3125
0	s1cc([nH0]c1C(=NNc1cc(C)ccc1C)C#N)c1ccc(OC)cc1	155.5	15	0.46666667	0.875	8	3.664351	9.0804291	1894	38	17	44	70.717781	1.6072222	18	9	0.19565217	17	46	1	10	0.2173913	27	1	15.593436	12.118802	8.8979616	5.5980763	0	362.457	26	0	20	0	0	0	4	1	0	1	28	18.518297	13.982763	12.600886	7.7371836	0	0.41210872	5.8073549	132	1.4429041	1.7182894	-1.7182894	0.10547295	0.20247576	57.289524	70.75293	20.299505	35.079182	0	0	0	80.885689	63.25058	0	31.038883	0	5.6825762	2.503756	0.97768068	0.49991867	0.022319302	0.022319302	0.5000813	0	358.59628	183.36148	8.1863317	8.1863317	183.42114	0	1.719	-1.7180001	1.719	-1.7180001	0.10529377	0.20256111	0.97768068	0.49389729	0.022319302	0.022319302	0.50610274	0	358.59628	181.15294	8.1863317	8.1863317	185.62968	0	0.10529377	0.20256111	20.727041	9.9722996	5.5177011	15.075075	7.1532555	3.918824	4.1475329	55.304276	26.513725	10.626235	3	0	0	1	16	32.846104	0	0	9.4210396	269.6051	39.736542	0	4.7753239	10.999887	37.430504	0	47.661102	7.3007236	52.046875	0	145.26062	0	105.92989	10.57907	0	75.507782	0	29.145899	26.587299	139.3183	2.7567475	133.31358	70.300003	0.7428866	366.78262	487.90353	4.3740001	0.55713642	-179.85655	-1281.312	121.09674	-8.3232403	8.3232403	-0.85953999	81.137489	18.840502	1.0327332	52.72118	0.018103156	-2.1489165	0.98455572	4.5335822	0.56890434	4.0395699	51.688446	1.6728637	-181.60756	-1280.3264	102.12373	-8.5761499	8.5761499	-1.08708	0.62707841	7803.9404	4.6401148	1.9765121	-163.56868	-1252.0074	117.9359	-8.6294003	8.6294003	-1.29188	652.17853	402.85489	243.6257	636.10687	16.071621	692.50757	418.54895	159.22919	273.95862	0.61770648	0.37355679	0.975357	0.024642978	1.0618374	0.64177054	389.46088	1.0228063	0.007101762	4.6513519	2.3469489	0.3919785	354.375
0	O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)cc1	155.5	12	0.5	1	6	3.4385173	8.8726368	1445	34	18	39	60.061817	1.5400466	15	5	0.12195122	18	41	2	6	0.14634146	21	0	12.793828	10.582904	7.4287033	6.1427345	0	317.34799	24	0	19	0	0	0	3	2	0	0	26	16.777811	12.786246	11.737184	8.9326534	0	0.43739632	5.7004399	120	1.5025997	1.5426608	-1.5426608	0.17581537	0.16745715	35.626438	70.442986	0	8.6190128	0	6.6995511	0	24.509808	122.54904	0	13.296394	0	33.931049	0	0.87128949	0.61546445	0.10748753	0.12871051	0.38453558	0.021222986	275.04367	194.28629	33.931049	40.6306	121.38799	6.6995511	1.544	-1.545	1.544	-1.545	0.17551814	0.1669903	0.87128949	0.61546445	0.10748753	0.12871051	0.38453558	0.021222986	275.04367	194.28629	33.931049	40.6306	121.38799	6.6995511	0.17551814	0.1669903	18.781065	9.6297579	5.4970255	12.462758	6.2650895	3.5256476	3.2533455	48.345894	18.314104	9.3319349	1	0	0	1	17	9.4210396	0	0	9.4210396	229.76404	54.029701	0	4.4593	0	27.730593	0	50.935009	6.37115	16.663008	0	247.00458	0	5.513495	9.52421	7.0856161	16.663008	50.935009	6.37115	23.401724	247.00458	2.7567475	0	70.209999	0.73447281	315.67429	432.0759	5.454	8.0166683	-168.90393	-1145.98	124.40148	-8.7391596	8.7391596	-1.03253	89.806038	12.374763	-1.8146256	57.167736	0.005755776	-3.0980217	1.6443068	4.6423965	0.25868362	13.971083	58.982361	8.0354567	-169.14195	-1139.082	128.63594	-9.0017004	9.0017004	-1.12527	1.2801133	5800.6548	4.2753396	8.2050743	-153.98239	-1120.3202	106.52433	-8.9293299	8.9293299	-1.11326	572.35974	310.78104	261.5787	486.67404	85.685692	479.84592	404.1391	49.202332	75.706818	0.54298198	0.45701799	0.85029399	0.14970601	0.83836418	0.70609283	339.9884	1.041873	0.050902192	3.5530856	2.3626027	0.8016299	304.59375
0	O=C1C(C)C2CC3OCC45CCCC(C)(COC(=O)C)C5CC5OC(OC2C15C34)(C)C	155.7	11	0.45454547	0.83333331	6	3.1531689	9.670805	2113	74	0	67	88.704498	1.3239477	36	8	0.11111111	0	72	2	8	0.11111111	70	0	19.440689	16.991199	12.20036	9.8952827	1	432.55698	31	0	25	0	0	0	0	6	0	0	36	21.974327	17.145901	14.550767	10.055966	0	0.38402861	6.1699252	196	1.4893107	2.2889261	-2.2889261	0.11317854	0.16411734	142.44388	74.475075	8.458519	1.1085443	0	14.708499	0	72.300606	46.196667	0	0	0	27.133842	10.015024	0.86932445	0.3922132	0.093611546	0.13067554	0.60778677	0.037063994	344.98328	155.64615	37.148865	51.857365	241.1945	14.708499	2.2880001	-2.289	2.2880001	-2.289	0.1131993	0.16426387	0.86932445	0.3922132	0.093611546	0.13067554	0.60778677	0.037063994	344.98328	155.64615	37.148865	51.857365	241.1945	14.708499	0.1131993	0.16426387	21.527779	6.5634756	2.5520833	20.27511	6.1687994	2.3950026	4.034616	72.816551	48.935452	11.286285	5	0	0	0	23	34.645111	0	0	0	305.51993	25.670774	0	3.5062001	0	13.433075	111.12993	41.852516	17.643185	0	0	0	94.342026	166.63008	11.0897	91.723984	0	17.643185	19.405949	0	94.342026	55.285591	166.63008	71.059998	0.73783427	396.84064	586.25226	3.404	2.9201376	-243.73474	-2365.8318	-260.95685	-10.13231	10.13231	0.78321999	127.96634	33.080872	-7.6252789	46.556232	0.10615849	-4.5402741	0.62934577	10.739118	0.22088987	36.854607	54.181511	2.76267	-244.52544	-2320.7769	-195.12814	-10.58732	10.58732	0.50683999	0.30877426	6542.5928	3.8891373	2.818536	-228.97731	-2330.6592	-249.60423	-10.38842	10.38842	0.67988998	635.52795	482.23364	153.29428	552.28534	83.242607	1103.3506	350.89059	328.93936	752.45996	0.75879222	0.24120778	0.8690182	0.13098182	1.7361166	0.55212462	433.50171	1.0222535	0.15622026	3.462301	1.9746419	1.3684644	423.14062
0	Cc1ccc2c(CCC3C2CCC2CCCCC23C)c1C	156	10	0.5	1	5	2.9683859	8.5078001	816	43	6	51	49.848309	0.97741783	30	3	0.055555556	6	54	0	3	0.055555556	48	0	14.043606	14.043606	9.2001419	9.2001419	0	282.47101	21	0	21	0	0	0	0	0	0	0	24	14.612519	14.612519	10.110009	10.110009	0	0.49641782	5.5849624	122	1.5913051	0.89704651	-0.89704651	0.069176435	0.065812886	119.43081	8.5307722	0	0	0	0	0	98.537392	60.66011	0	0	0	0	0	1	0.55438787	0	0	0.44561216	0	287.15909	159.19751	0	0	127.96158	0	0.90100002	-0.89700001	0.90100002	-0.89700001	0.06881243	0.065774806	1	0.55438787	0	0	0.44561216	0	287.15909	159.19751	0	0	127.96158	0	0.06881243	0.065774806	14.583333	5.2739224	2.1421487	12.967774	4.6606522	1.8840581	2.8780134	56.963791	32.796211	8.9035444	0	0	0	0	21	0	0	0	0	261.77008	0	0	5.9397101	0	0	0	0	21.563892	18.868406	4.4107962	35.286369	132.07884	99.978043	8.9766998	0	0	8.8215923	17.153095	0	186.23361	0	99.978043	0	0.62270486	287.15909	453.61938	8.7344999	0.439502	-134.61011	-1149.4838	-40.78693	-8.8993702	8.8993702	0.57388997	64.056847	8.139823	-0.71209884	48.477062	0.036797605	0.22660762	0.37632748	9.6429586	0.023426963	-2.6161182	49.189159	0.071540199	-134.91563	-1132.8307	-2.97491	-9.1192999	9.1192999	0.11354	0.036226649	3518.9778	3.5295663	0.45683038	-128.05371	-1135.9543	-36.22905	-9.0444803	9.0444803	0.43424001	520.20575	387.46021	132.74553	520.20575	0	349.10165	119.07274	254.71469	230.02892	0.74482113	0.2551789	1	0	0.67108381	0.22889547	331.3811	0.88919109	0.097776577	3.4690318	1.5881857	1.08474	317.67188
0	O=C1OC(C2CCC1(C)C2(C)C)C(O)c1ccccc1	156	9	0.44444445	0.80000001	5	2.8981354	8.3711967	725	40	6	42	54.128078	1.2887638	22	6	0.13636364	6	44	1	6	0.13636364	37	0	12.296726	11.033015	7.3186517	6.416502	1	274.35999	20	0	17	0	0	0	0	3	0	0	22	14.543606	11.836499	9.3768454	7.4056487	0	0.49991596	5.4594316	114	1.808529	1.5418521	-1.5418521	0.17445937	0.24942417	59.715405	29.857702	9.8098574	0	10.324173	14.708499	0	38.358845	98.769875	0	0	0	13.566921	10.271297	0.82875305	0.56403911	0.083530739	0.17124693	0.43596089	0.087716192	236.51169	160.96693	23.838217	48.870888	124.41563	25.032671	1.545	-1.5420001	1.545	-1.5420001	0.17411003	0.24967575	0.82875305	0.56403911	0.083530739	0.17124693	0.43596089	0.087716192	236.51169	160.96693	23.838217	48.870888	124.41563	25.032671	0.17411003	0.24967575	14.917356	5.0253062	2.1176472	12.553123	4.1879611	1.7522796	2.6285994	46.995445	26.924555	7.74685	2	0	0	1	16	13.566921	0	0	0	220.21893	17.212255	13.566921	3.1833999	25.385227	7.7454643	41.330753	0	7.5963712	0	0	88.215919	44.20546	99.978043	7.6004801	34.862103	25.385227	4.4107962	16.122873	0	125.95274	7.7454643	99.978043	46.529999	0.70319659	285.38257	390.16116	3.362	4.3006759	-149.22536	-1122.7301	-113.20517	-9.6514702	9.6514702	0.26043999	266.52747	150.02054	3.1322536	75.11219	0.10145708	-3.1738062	2.7041743	24.25573	0.19885367	14.365449	71.973526	5.3995047	-149.4754	-1087.3364	11.30478	-6.6825199	6.6825199	-2.9463301	0.95316058	2434.906	2.9790699	3.8958168	-140.27678	-1103.7448	-112.75843	-9.7850199	9.7850199	0.06453	468.2374	303.9989	164.23849	389.96744	78.269951	469.67831	253.25575	139.76042	216.42258	0.64924097	0.350759	0.83284128	0.16715869	1.0030773	0.54087037	295.24799	0.98237884	0.24753119	2.6534588	1.5504285	1.3201623	279.28125
0	O(C)c1ccccc1c1ccccc1OC	156	7	0.42857143	0.75	4	2.6779644	7.7306714	416	24	12	30	38.60078	1.2866926	14	5	0.16129032	12	31	0	5	0.16129032	19	0	9.4352989	8.6188021	5.1294456	3.9047005	0	214.26399	16	0	14	0	0	0	0	2	0	0	17	11.380469	9.9662552	7.8637033	5.6329932	0	0.56510133	5.0874629	78	2.0293689	1.1003729	-1.1003729	0.075949885	0.31562555	54.412395	76.632446	0	0	0	0	0	24.509808	73.529427	0	0	0	0	5.0075121	0.97860873	0.44019842	0.021391254	0.021391254	0.55980158	0	229.08408	103.04675	5.0075121	5.0075121	131.04483	0	1.102	-1.098	1.102	-1.098	0.076225042	0.31602913	0.97860873	0.44019842	0.021391254	0.021391254	0.55980158	0	229.08408	103.04675	5.0075121	5.0075121	131.04483	0	0.076225042	0.31602913	12.456747	6.0743804	2.8311112	9.0254297	4.2972898	1.9670902	2.4240556	35.579102	19.136898	6.5325923	0	0	0	0	12	0	0	0	0	202.20189	21.924551	0	3.3708	21.999775	0	0	0	0	70.767738	0	147.51663	0	10.486856	6.4981999	0	21.999775	0	10.486856	6.37115	141.14548	0	70.767738	18.459999	0.68231517	234.09158	314.02496	3.7739999	0.94892836	-113.81563	-690.50256	-21.81356	-8.7492905	8.7492905	0.42844999	65.805885	12.342437	1.708853	41.023197	0.000624733	-3.1718109	0.22363824	4.4874988	0.058690187	7.7284851	39.314346	0.77651656	-114.09955	-686.06396	-28.36771	-8.6189299	8.6189299	0.24862	0.040671349	1692.7782	2.8107708	0.868258	-106.69476	-678.81683	-22.481791	-8.8756504	8.8756504	0.29466999	449.93243	326.58328	123.34913	447.20306	2.7293518	359.89481	135.43735	203.23418	224.45746	0.72584969	0.27415034	0.99393386	0.006066137	0.79988635	0.30101708	254.70804	0.93189913	0.30408657	2.5548515	1.7195398	1.4088485	229.92188
0	O=C1C(=CC(C=C2C(=O)C3(C)CCC2C3(C)C)(CC(C)C)C(=O)OCC)C2CCC1(C)C2(C)C	156	10	0.5	1	5	3.2281611	9.9534369	2939	70	0	78	94.839661	1.2158931	44	16	0.19753087	0	81	5	18	0.22222222	76	0	22.762384	21.129393	13.311785	12.206614	1	468.67798	34	0	30	0	0	0	0	4	0	0	37	25.482763	21.775656	15.587824	12.947525	0	0.34317648	6.2094536	200	1.7163383	2.0751784	-2.0751784	0.13301492	0.15159398	170.61543	32.012836	0	16.917038	0	14.708499	0	66.671326	174.49123	0	0	0	40.700764	2.503756	0.88833266	0.54831398	0.083306551	0.11166734	0.45168605	0.028360792	460.70786	284.36707	43.204517	57.913017	234.25381	14.708499	2.0810001	-2.0780001	2.0810001	-2.0780001	0.13262855	0.15158807	0.88833266	0.54831398	0.083306551	0.11166734	0.45168605	0.028360792	460.70786	284.36707	43.204517	57.913017	234.25381	14.708499	0.13262855	0.15158807	27.046019	8.5139837	3.5925758	23.734051	7.4405661	3.1305268	5.193964	85.346893	52.891109	13.430382	3	0	0	0	27	40.700764	0	0	0	408.43668	34.129295	0	6.4851999	0	19.120686	82.58654	20.926258	13.232388	6.37115	0	35.286369	94.342026	299.93414	13.3925	82.58654	0	13.232388	6.37115	0	129.6284	40.046944	299.93414	60.439999	0.67573595	518.62091	693.58154	6.0770001	3.2394834	-248.14752	-2638.7126	-1.50709	-7.4011798	7.4011798	-1.86994	850.19482	430.92404	0.60150975	209.2422	0.071480632	-5.2800055	-22.102203	225.284	0.34315822	6.9660306	208.60255	4.3505607	-248.83141	-2561.1248	97.264923	-9.4195099	9.4195099	-0.21884	0.73205119	7949.0615	4.1183252	3.1750197	-234.28925	-2610.7893	-30.147829	-7.5135498	7.5135498	-2.2671101	746.86505	517.68945	229.17561	679.28937	67.575729	1077.3118	476.22693	288.51385	601.0849	0.69314992	0.30685008	0.9095208	0.090479165	1.442445	0.63763446	540.6084	0.93513501	0.2785441	3.5104198	2.3824408	1.852704	501.1875
0	Clc1ccc(cc1)C=C(Oc1ccc(Cl)cc1Cl)c1sc2ccccc2[nH0]1	156	12	0.5	1	6	3.3601558	9.2458239	1855	40	21	39	66.117584	1.6953226	12	4	0.095238097	22	42	1	5	0.11904762	19	0	16.910089	11.428204	9.9951487	6.2141018	0	432.758	27	0	21	3	0	0	1	1	0	1	30	18.802753	13.681434	13.08052	8.8989792	0	0.41024774	5.9068904	144	1.4052532	1.4097914	-1.4097914	0.13308108	0.21750911	17.715105	70.86245	8.458519	19.760618	0	0	0	92.177467	150.02036	0	0	0	5.6825762	2.503756	0.97770488	0.68190962	0.022295095	0.022295095	0.31809038	0	358.99451	250.38416	8.1863317	8.1863317	116.79669	0	1.409	-1.411	1.409	-1.411	0.13342796	0.21757619	0.97770488	0.68190962	0.022295095	0.022295095	0.31809038	0	358.99451	250.38416	8.1863317	8.1863317	116.79669	0	0.13342796	0.21757619	20.280001	9.212018	5.1358023	17.668324	7.9810443	4.4311333	5.2226548	56.303516	19.894484	11.54549	1	0	0	0	21	5.6825762	0	0	0	318.16077	34.795959	0	7.9124999	10.999887	16.78553	0	0	4.115149	0	0	212.71021	17.643185	153.96704	11.7053	0	27.785418	0	9.3585768	18.635176	194.07503	17.643185	148.72362	22.120001	0.8609162	367.18085	502.67145	8.3039999	0.94759643	-203.54752	-1408.9974	84.358383	-8.9695301	8.9695301	-0.78473002	77.621292	7.9616418	-0.12972414	47.931293	0.036818922	-1.840525	-0.14827837	4.8262644	0.19275951	17.013552	48.061016	1.6129507	-202.66852	-1399.7888	55.180851	-9.2587605	9.2587605	-0.9598	0.1931438	8492.6748	4.4299588	1.0478115	-184.81923	-1378.9225	81.237457	-9.2084703	9.2084703	-0.98468	653.80145	274.78082	379.02063	646.77124	7.0302277	387.16617	534.79816	104.23982	147.63194	0.42028174	0.57971823	0.98924714	0.010752847	0.59217697	0.81798244	398.19965	1.1750249	0.14698949	3.4672668	2.2789233	1.3293227	368.29688
0	O=C1OC=2C(=Cc3ccccc3)CCCC=2C(c2ccccc2)C1(C)C	156	12	0.5	1	6	3.2744126	9.1335697	1548	46	12	50	60.114609	1.2022922	24	4	0.075471699	12	53	3	5	0.094339624	38	0	15.36602	14.549523	9.3342218	8.7218494	1	344.45398	26	0	24	0	0	0	0	2	0	0	29	18.148054	16.440947	12.570517	11.17667	0	0.42228913	5.8579812	142	1.5266497	1.4922965	-1.4922965	0.18340868	0.18564926	55.45002	55.377766	0	0	0	14.708499	0	84.688354	122.54904	0	0	0	16.070677	0	0.9117682	0.64013672	0.046068329	0.088231832	0.35986331	0.042163502	318.06519	223.30807	16.070677	30.779177	125.53629	14.708499	1.4910001	-1.492	1.4910001	-1.492	0.18376929	0.18565683	0.9117682	0.64013672	0.046068329	0.088231832	0.35986331	0.042163502	318.06519	223.30807	16.070677	30.779177	125.53629	14.708499	0.18376929	0.18565683	19.322235	8.1632652	3.9381688	14.370408	5.9938436	2.865128	3.3128452	59.847031	29.110968	10.499461	1	0	0	0	22	13.566921	0	0	0	291.17853	25.670774	0	5.8748002	0	7.7454643	34.862103	0	6.37115	11.614578	4.4107962	176.43184	74.248398	66.652031	10.4352	34.862103	0	0	22.396524	0	233.03706	25.388649	66.652031	26.299999	0.67640984	348.84436	509.23859	5.6139998	4.1018863	-175.32108	-1421.2761	-11.06061	-8.7788	8.7788	-0.14432	80.010147	13.057693	-0.19802529	60.18578	0.26648551	-3.0584157	0.41306889	7.9603324	0.079660513	-1.8732166	60.383808	3.372438	-175.65834	-1403.2949	-1.09238	-8.9320698	8.9320698	-0.32532001	0.76788431	5748.7339	4.0852675	3.816334	-164.78104	-1399.849	-12.57733	-8.8709402	8.8709402	-0.25022	609.90631	381.5881	228.31824	568.34009	41.566238	568.94781	340.65082	153.26985	228.29703	0.62565029	0.37434968	0.93184817	0.068151839	0.93284464	0.55852973	380.51706	0.94829679	0.10209411	3.8518686	1.7510315	1.2307556	363.23438
0	Brc1cc(Br)c(NC(=O)C)c(c1)C(=O)c1ccccc1	156	9	0.44444445	0.80000001	5	2.9684396	8.381525	778	30	12	31	52.922977	1.7071929	11	5	0.15625	12	32	2	5	0.15625	18	0	13.785871	8.5414515	7.4375935	4.5653839	0	397.06598	20	2	15	0	0	0	1	2	0	0	21	14.698306	9.9911995	9.4860706	6.3601732	0	0.48464775	5.3923173	100	2.0724006	1.3353509	-1.3353509	0.16637878	0.24328128	40.465332	36.557255	0	17.077532	12.949531	0	0	68.134659	104.89937	0	0	0	27.133842	0.13689101	0.86914045	0.65170616	0.088727318	0.13085957	0.34829384	0.042132244	267.13416	200.30476	27.270733	40.220264	107.04964	12.949531	1.335	-1.336	1.335	-1.336	0.16629213	0.24326347	0.86914045	0.65170616	0.088727318	0.13085957	0.34829384	0.042132244	267.13416	200.30476	27.270733	40.220264	107.04964	12.949531	0.16629213	0.24326347	16.371881	7.3198571	4.25	14.890761	6.6226807	3.8304293	4.9308381	42.538723	17.181276	8.6080084	2	0	0	1	14	27.133842	0	0	5.6825762	236.23911	28.107601	0	4.5475998	0	28.957146	23.862217	0	30.233366	0	0	129.6125	0	127.99095	8.7468204	47.724434	0	0	6.37115	26.877707	123.50229	10.946395	125.2342	46.169998	1.0084184	307.3544	393.75122	4.3779998	4.4340639	-157.20412	-954.49786	0.34869	-9.5288696	9.5288696	-0.95134997	79.603027	12.389685	-1.9168831	39.809078	0.58300883	-2.6484022	1.7054465	3.4403963	1.0162702	21.675415	41.725964	4.3865638	-156.92845	-949.42914	-7.5545602	-9.8611603	9.8611603	-0.97351003	0.77817518	5114.833	3.5890903	4.1803036	-147.5336	-936.00238	-3.7841599	-9.3605404	9.3605404	-0.99484003	530.30469	211.65103	318.65369	467.27426	63.030434	282.55411	425.72131	107.00266	143.16721	0.39911211	0.60088789	0.88114297	0.11885701	0.53281468	0.80278623	314.76965	1.3542352	0.093308695	3.1292944	1.7635088	0.95588911	293.20312
0	O=C(OC(c1ccccc1)C(=O)c1ccc2CCc3cccc1c32)c1ccccc1	156	12	0.5	1	6	3.3914268	9.5596905	2325	51	22	50	62.617397	1.2523479	20	6	0.11111111	23	54	2	6	0.11111111	29	0	16.376562	15.151818	10.1086	9.2605247	0	392.45398	30	0	27	0	0	0	0	3	0	0	34	20.501425	17.794317	14.720346	12.749149	0	0.38632196	6.0874629	164	1.3215314	1.8532257	-1.8532257	0.15906091	0.15933786	21.478622	68.246178	0	13.363448	0	14.708499	0	52.955132	159.31375	0	0	0	29.637598	0	0.87671477	0.67251682	0.082394585	0.12328523	0.32748315	0.040890653	315.35712	241.90648	29.637598	44.346096	117.79675	14.708499	1.857	-1.853	1.857	-1.853	0.15885837	0.15920129	0.87671477	0.67251682	0.082394585	0.12328523	0.32748315	0.040890653	315.35712	241.90648	29.637598	44.346096	117.79675	14.708499	0.15885837	0.15920129	21.82526	9.8680553	4.5778546	14.975622	6.6755576	3.065757	3.3323541	63.26186	25.69614	11.794396	2	0	0	0	25	27.133842	0	0	0	292.66272	25.670774	0	5.8148398	0	13.433075	10.999887	0	63.652306	37.736813	0	269.7937	6.4686494	0	11.6838	58.724319	0	0	22.396524	5.1459289	302.38458	13.433075	0	43.369999	0.71083373	359.70322	552.10376	6.4829998	4.461658	-203.43187	-1692.3923	0.14133	-8.5590601	8.5590601	-0.50914001	106.66663	20.465664	1.8329694	69.43676	0.15258573	-2.9887478	1.289345	7.628428	0.61536235	7.6938434	67.60379	3.964298	-203.7455	-1669.3748	-5.3578	-8.6106005	8.6106005	-0.60517001	0.69281018	5931.5176	3.8876624	4.1856866	-190.19449	-1667.4186	-6.5592799	-8.6419697	8.6419697	-0.61329001	654.30652	370.01108	284.29541	625.36182	28.944689	687.1106	526.79938	85.715675	160.31119	0.56550115	0.43449885	0.9557628	0.044237204	1.0501356	0.80512637	411.21274	1.0111536	0.21681032	3.3512535	2.3954418	1.5604405	388.125
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N1CC(C=C1c1ccccc1)c1ccccc1	156	10	0.60000002	1.5	4	2.9136651	8.7892818	951	47	18	51	88.476059	1.7348248	18	6	0.11320755	18	53	4	6	0.11320755	31	0	17.028355	12.29001	9.6384249	7.0449996	0	450.40698	33	0	22	0	0	0	4	7	0	0	35	23.957455	14.518297	15.773765	9.8240643	0	0.3442024	6.129283	166	0.00000000867	2.8807003	-2.8807003	0.10889345	0.12128893	32.688034	92.04393	8.6190128	0	18.782692	6.6995511	13.399102	4.4170794	134.80394	0	0	0	101.93004	7.7675405	0.64720744	0.59104371	0.26047093	0.35279259	0.40895629	0.092321642	272.57199	248.91859	109.69758	148.57892	172.23232	38.881344	2.881	-2.878	2.881	-2.878	0.10898993	0.12126477	0.64720744	0.59104371	0.26047093	0.35279259	0.40895629	0.092321642	272.57199	248.91859	109.69758	148.57892	172.23232	38.881344	0.10898993	0.12126477	27.585306	13.347222	7.7398548	19.317036	9.2341471	5.3076506	5.405344	60.736275	24.105726	11.612499	1	0	0	2	20	0	0	0	5.6825762	244.51965	137.04987	13.566921	4.5313001	43.395977	21.256849	0	171.2446	6.37115	0	4.4107962	232.11815	0	13.513671	11.96747	21.256849	25.385227	170.81578	16.025373	11.02699	229.36139	18.439579	0	169.72	0.82319021	421.15091	547.14813	5.3639998	0.95646065	-265.53671	-2094.084	77.225098	-8.6439199	8.6439199	-2.4312601	92.200424	26.219683	-17.727793	44.826393	0.1004758	-8.4287815	1.645829	6.9010992	2.4170806	12.506944	62.554188	1.7557509	-266.15067	-2051.5515	102.63454	-8.9123497	8.9123497	-2.5964701	0.30500877	9799.709	4.6644883	1.0880616	-241.9072	-2049.9495	24.846411	-8.69135	8.69135	-2.4419401	649.68805	312.55392	337.13416	418.31442	231.37366	900.4679	970.27203	24.580208	69.804176	0.48108307	0.5189169	0.64386964	0.35613036	1.3860003	1.4934429	455.19232	1.1406318	0.11336695	4.2665615	1.5507983	1.4365516	394.875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(c([N+](=O)[O-])c1)C(=O)OC	156	8	0.5	1	4	2.7310047	8.2586746	640	31	6	24	45.674572	1.9031072	5	6	0.25	6	24	4	6	0.25	14	0	9.2623272	4.6547008	4.4874625	1.9047005	0	271.14099	19	0	8	0	0	0	3	8	0	0	19	14.740123	5.3009648	8.7897997	2.6329932	0	0.48546076	5.2479277	92	3.0263567	2.1230483	-2.1230483	0.14452943	0.14810005	24.997658	57.920841	0	2.2085397	0	20.098654	14.708499	0	0	0	0	0	115.36006	2.503756	0.35798043	0.4956468	0.4956468	0.64201957	0.50435323	0.14637277	85.127037	117.86382	117.86382	152.67097	119.93419	34.807152	2.122	-2.1210001	2.122	-2.1210001	0.14467484	0.14804338	0.35798043	0.4956468	0.4956468	0.64201957	0.50435323	0.14637277	85.127037	117.86382	117.86382	152.67097	119.93419	34.807152	0.14467484	0.14804338	17.052631	7.1358023	3.9861591	11.83515	4.8421936	2.6574731	3.0162148	27.129965	12.108035	5.3841691	1	0	0	0	7	13.566921	0	0	0	81.568062	139.10405	0	1.1978	0	29.002314	10.999887	152.80502	27.047791	35.383869	0	35.286369	0	8.2702427	5.7744699	56.118954	0	152.80502	3.185575	8.2702427	35.286369	7.7454643	35.383869	163.75999	1.0377624	237.798	261.27463	1.722	1.406261	-185.01346	-1016.1531	-24.27775	-12.24239	12.24239	-2.80338	42.034569	11.156558	-25.378061	10.400541	0.13767159	-11.204084	1.9816957	2.3332052	1.0360895	16.024899	35.778603	1.6615809	-185.59062	-1005.1102	22.941799	-12.16059	12.16059	-2.9318199	0.15681337	2464.1677	3.0146546	1.6062005	-167.01445	-983.47809	-62.905849	-12.35884	12.35884	-2.7720001	415.16959	164.93173	250.23785	144.34196	270.82761	349.98511	530.75452	85.306129	180.76936	0.39726353	0.60273647	0.3476699	0.6523301	0.8429932	1.2784041	232.16536	1.3821604	0.054924488	2.6073203	1.6900423	0.6110509	196.17188
0	O=C1OC(Cc2ccccc12)c1[nH0]cccc1	156	9	0.44444445	0.80000001	5	2.8853006	7.8777628	500	26	12	28	41.249222	1.4731865	11	1	0.033333335	12	30	1	1	0.033333335	17	0	9.1669693	7.9032593	5.5422583	4.416502	0	225.24699	17	0	14	0	0	0	1	2	0	0	19	11.664926	9.2507124	8.3433371	6.0412416	0	0.56150466	5.2479277	90	1.6398221	1.2183715	-1.2183715	0.24187201	0.24747612	36.186539	45.088024	4.9049287	0	0	14.708499	0	38.973251	49.019615	0	0	0	19.249496	2.503756	0.8268953	0.52102727	0.10327507	0.17310469	0.4789727	0.069829613	174.17236	109.74612	21.753254	36.461754	100.88799	14.708499	1.22	-1.22	1.22	-1.22	0.24180327	0.24754098	0.8268953	0.52102727	0.10327507	0.17310469	0.4789727	0.069829613	174.17236	109.74612	21.753254	36.461754	100.88799	14.708499	0.24180327	0.24754098	12.055402	5.3254437	2.5599999	8.3158751	3.5794394	1.685209	1.7509513	34.678722	16.219276	6.5550175	2	0	0	0	12	19.249496	0	0	0	159.64307	23.911806	0	2.6312699	0	24.530994	10.999887	0	32.990112	18.868406	0	140.71664	6.4686494	0	6.2650499	34.862103	16.78553	0	15.596547	0	159.58505	7.7454643	0	39.189999	0.73610151	210.63411	305.99991	2.391	3.9358447	-121.01733	-713.7384	-15.69993	-9.8652296	9.8652296	-0.55067998	52.090759	8.1624746	1.0505097	38.926208	0.032342847	-2.1932137	0.55800861	3.0022776	0.22698531	1.4094472	37.875698	3.799144	-121.24039	-710.31085	-21.509541	-9.7064199	9.7064199	-0.63393998	0.61464238	2280.8562	3.1821411	3.6662638	-111.74829	-698.57111	-22.979771	-9.9819498	9.9819498	-0.60093999	436.70517	261.93542	174.76974	371.85938	64.845795	319.56122	213.21909	87.16568	106.34213	0.59979922	0.40020078	0.8515113	0.14848873	0.73175508	0.48824495	239.45851	1.0468996	0.048382573	3.231849	1.3702855	0.71087879	215.15625
0	FC(F)(F)C(C(=O)Nc1ccccc1[N+](=O)[O-])C(F)(F)F	156	8	0.5	1	4	2.956934	8.5224428	894	32	6	27	57.388245	2.1254904	6	6	0.22222222	6	27	2	6	0.22222222	19	0	9.8264971	5.3867512	5.1201482	2.6933756	0	316.15698	21	0	10	0	6	0	2	3	0	0	21	16.422285	6.1378284	9.4423943	3.5605135	0	0.45371634	5.3923173	106	2.8381596	2.2719715	-2.2719715	0.18028471	0.1408731	12.254904	25.354963	6.6995511	8.6190128	12.949531	6.6995511	18.091003	12.254904	24.509808	0	71.451813	0	47.497971	0.13689101	0.65367931	0.63220608	0.19322927	0.34632069	0.36779392	0.15309143	161.14496	155.85138	47.634861	85.374947	90.668518	37.740086	2.2739999	-2.2739999	2.2739999	-2.2739999	0.18029903	0.1407212	0.65367931	0.63220608	0.19322927	0.34632069	0.36779392	0.15309143	161.14496	155.85138	47.634861	85.374947	90.668518	37.740086	0.18029903	0.1407212	19.047619	7.0507812	5.2897959	14.484632	5.2824926	3.9179611	3.6435695	29.548758	16.651241	5.633883	1	0	0	1	14	13.566921	0	0	5.6825762	159.01337	60.279682	0	3.2741001	0	45.874184	23.862217	50.935009	4.4107962	0	0	70.572739	0	95.274178	5.7326102	30.947832	89.760681	70.864838	0	23.524246	70.572739	5.2587838	0	74.919998	1.1023294	246.5199	286.80811	2.47452	3.887702	-244.87743	-1316.1292	-311.41449	-9.9710798	9.9710798	-1.49115	47.893593	9.1438217	-10.563388	25.351854	0.000731231	-9.1493855	1.3676257	2.8746278	2.9141278	9.154932	35.915241	4.9612675	-243.58765	-1304.0746	-273.50742	-10.13046	10.13046	-1.30782	0.96422362	3399.0171	3.2788782	4.1255431	-222.17822	-1266.2688	-330.79477	-9.8417902	9.8417902	-1.5736099	429.9769	132.81221	297.16467	328.61188	101.36502	302.01495	675.7525	164.35248	373.73752	0.30888221	0.69111782	0.76425475	0.23574528	0.70239812	1.5716019	244.14125	1.489879	0.057663307	2.9265165	1.5298522	0.70274985	212.20312
0	N#CC(=CNc1ccccc1)c1ccccc1	156	10	0.5	1	5	3.1012123	7.8573198	572	21	12	29	37.258541	1.2847773	12	4	0.13333334	12	30	1	5	0.16666667	16	1	9.2980661	8.350853	5.3723245	4.6100426	0	220.27499	17	0	15	0	0	0	2	0	0	0	18	11.924439	10.217332	8.3981781	6.7828231	0	0.54234898	5.1699252	80	1.7113919	1.0212944	-1.0212944	0.13029064	0.25811815	23.445467	49.127785	28.91852	0	0	0	0	26.718348	98.03923	0	17.742489	0	0.13689101	0	0.99943924	0.58426946	0.000560733	0.000560733	0.41573054	0	243.99184	142.63696	0.13689101	0.13689101	101.49177	0	1.021	-1.022	1.021	-1.022	0.13026445	0.25831702	0.99943924	0.58426946	0.000560733	0.000560733	0.41573054	0	243.99184	142.63696	0.13689101	0.13689101	101.49177	0	0.13026445	0.25831702	13.432098	7.4380164	4.3017831	8.5155649	4.5654402	2.5725555	2.2869	36.601517	14.438484	7.0285363	1	0	0	1	14	17.742489	0	0	5.6825762	203.10104	6.6995511	0	3.6631839	0	18.01075	0	47.661102	3.185575	0	0	196.83177	0	2.7567475	7.0096698	0	31.059357	0	19.787321	23.953074	193.64619	0	0	35.82	0.67051184	244.12874	328.5177	2.971	3.8321598	-108.30863	-637.6026	97.189323	-8.4323196	8.4323196	-0.36825001	53.488098	4.9889355	1.1790901	36.13266	0.002697098	-1.5308009	0.201004	3.1228712	0.088152833	9.0399294	34.953571	3.7077253	-108.37525	-634.09436	101.13311	-8.4948301	8.4948301	-0.40871999	0.48050892	2895.3533	3.6255023	3.9027741	-99.056793	-622.19952	99.486198	-8.4840097	8.4840097	-0.54778999	481.70319	242.21843	226.93968	479.25467	2.4485266	247.30502	231.93236	15.278749	15.372663	0.50283754	0.47111934	0.99491692	0.005083061	0.5133971	0.48148397	263.53098	0.9424789	0.041870449	3.6177702	1.5083417	0.74027789	233.71875
0	[Cl-].O=C(C=Cc1ccc([N+])cc1)c1ccccc1	156	11	1	0	0	3.2061777	7.8326354	594	21	12	32	48.093674	1.5029273	14	4	0.125	12	32	2	5	0.15625	18	0	10.600101	8.350853	5.4504118	4.8927345	1	259.73599	18	0	15	1	0	0	1	1	0	0	18	12.087576	10.087576	8.2540197	7.0993195	0	0.50325835	5.1699252	82	0.0000000754	2.0894668	-2.0894668	0.16788624	0.478591	2.2085397	46.919247	6.6995511	8.458519	0	0	25.857038	63.483059	73.529427	0	0	0	13.566921	42.27412	0.71131057	0.68146986	0.19732065	0.28868943	0.31853017	0.091368787	201.29834	192.85352	55.841038	81.698082	90.142899	25.857038	2.092	-2.0899999	2.092	-2.0899999	0.16778202	0.47846889	0.71131057	0.59486163	0.19732065	0.28868943	0.40513834	0.091368787	201.29834	168.34372	55.841038	81.698082	114.6527	25.857038	0.16778202	0.47846889	16.055555	8.2268429	5.2674899	11.8581	5.9580197	3.7596126	3.9250443	39.817101	14.942898	7.7727089	1	1	1	0	13	13.566921	41.168686	17.742489	17.742489	178.31052	15.158071	0	-0.5399	85.398682	5.6876111	0	0	30.233366	0	0	176.43184	17.643185	2.7567475	6.8796601	76.363708	0	32.897186	6.37115	2.7567475	176.43184	23.330795	0	44.709999	0.7300002	282.99643	355.80261	4.322	5.4028759	-130.67442	-759.33649	13.54546	-9.1855497	9.1855497	-0.48982	25.965759	6.6639266	-42.279903	6.5008512	0.056519166	-34.725323	0.51793027	3.1759179	0.38160458	9.0506134	48.780754	4.6314054	-130.02512	-736.75812	18.84956	-8.9030199	8.9030199	-0.34637001	3.3728175	4320.2583	4.0783901	6.9099236	-119.89155	-745.33936	8.7734404	-9.5689497	9.5689497	-0.64126003	520.05023	258.9696	231.51756	375.74902	144.30122	541.76447	483.8717	27.452053	57.892731	0.49797037	0.44518307	0.72252446	0.27747554	1.041754	0.93043262	296.20929	1.0043565	0.081408732	3.7292237	1.4497308	1.0640302	258.60938
0	O=C(Nc1ccc(C)cc1)c1ccccc1	156	10	0.5	1	5	3.053201	7.6684985	478	20	12	29	39.472763	1.3611298	13	4	0.13333334	12	30	1	4	0.13333334	17	0	9.1044006	8.1961527	5.1861749	4.4820509	0	211.26399	16	0	14	0	0	0	1	1	0	0	17	11.380469	9.6733618	7.7540202	6.3601732	0	0.56510133	5.0874629	78	1.7244143	1.1519401	-1.1519401	0.22251163	0.27965307	21.704248	38.388474	0	8.6190128	0	12.949531	0	67.767296	63.483059	0	0	0	13.566921	0.13689101	0.88238513	0.63964826	0.060471661	0.11761487	0.36035174	0.0571432	199.96208	144.95416	13.703812	26.653343	81.66127	12.949531	1.154	-1.151	1.154	-1.151	0.22183709	0.27975672	0.88238513	0.63964826	0.060471661	0.11761487	0.36035174	0.0571432	199.96208	144.95416	13.703812	26.653343	81.66127	12.949531	0.22183709	0.27975672	12.456747	6.0743804	3.7692308	8.4477739	4.0011735	2.4287112	2.1125631	35.210308	15.829691	6.5804362	1	0	0	1	12	13.566921	0	0	5.6825762	176.10197	19.649082	0	3.2473199	0	23.269535	0	0	30.233366	0	0	158.78867	0	36.082764	6.5574198	23.862217	0	0	6.37115	20.767498	158.78867	5.2587838	33.326015	29.1	0.68112737	226.61543	310.16812	3.1570001	3.2335482	-108.32827	-625.71075	13.03863	-8.5739498	8.5739498	-0.3856	49.080532	5.924881	-1.0900123	38.56461	0.000339383	-3.0226295	1.2213161	3.4567246	1.4215034	-0.087338097	39.654621	3.3136899	-108.49812	-622.21692	18.255329	-8.5965204	8.5965204	-0.50768	0.46404672	2646.103	3.5390821	3.1430647	-100.36307	-612.47095	6.7804899	-8.5436296	8.5436296	-0.50805002	453.99582	249.87381	204.12201	418.49991	35.495895	288.35437	234.94443	45.751801	53.409943	0.55038792	0.44961208	0.9218145	0.078185514	0.63514763	0.5175035	248.41641	0.93253988	0.003711755	3.8493688	1.3893639	0.23451962	226.54688
0	Clc1ccc(cc1)c1[nH0][nH0]2c(N=C(O)C=C2C(F)(F)F)c1	156	10	0.5	1	5	3.1233294	8.4929485	897	33	11	28	57.338963	2.0478201	7	3	0.1	11	30	2	3	0.1	17	0	11.020742	6.9641018	6.1516018	3.4760678	0	313.66599	21	0	13	1	3	0	3	1	0	0	23	15.198306	8.2067423	9.8423548	4.8879948	0	0.48250595	5.523562	116	1.6870075	1.686963	-1.686963	0.25754458	0.20403321	31.238094	32.291866	0	30.839645	10.324173	0	9.0455017	24.509808	54.091755	0	45.146946	5.6825762	0	7.7675405	0.86921149	0.54674333	0.05359938	0.13078849	0.45325667	0.077189118	218.11812	137.19862	13.450116	32.81979	113.73928	19.369675	1.684	-1.6849999	1.684	-1.6849999	0.25771973	0.2041543	0.86921149	0.54674333	0.05359938	0.13078849	0.45325667	0.077189118	218.11812	137.19862	13.450116	32.81979	113.73928	19.369675	0.25771973	0.2041543	15.879017	5.8938775	3.3471074	11.712311	4.2755842	2.3971426	2.3846178	35.500549	14.981449	7.0746255	3	0	0	1	13	15.103616	0	0	0	175.9326	37.539196	13.566921	4.2346001	0	31.013695	0	25.385227	0	16.78553	0	118.05878	0	86.356903	7.3064799	0	80.105446	33.144741	0	14.527596	105.85911	4.8146005	39.148643	50.41	0.94999009	250.93791	330.17816	3.60376	2.5622015	-196.37181	-1078.5057	-58.383282	-9.1820402	9.1820402	-1.4649301	40.635788	7.5618219	-1.2654387	30.861959	0.0000943	-5.5522194	-0.72239816	3.5551355	0.47073278	-0.62082374	32.127399	3.6420734	-194.9684	-1075.4224	-100.39194	-9.2615099	9.2615099	-1.63861	0.35141408	4912.9604	3.957655	2.8388233	-176.26523	-1040.7882	-96.917999	-9.0641203	9.0641203	-1.7273	478.03159	203.96266	274.06891	407.95831	70.07325	343.47311	461.80612	70.106262	118.33302	0.42667192	0.57332808	0.85341293	0.14658709	0.71851552	0.96605778	268.36624	1.2687792	0.007191645	3.4498458	1.6715498	0.29255921	247.21875
0	Fc1ccc(N2C(=O)C3ON=C(C(=O)c4ccccc4)C3C2=O)cc1	156	13	0.46153846	0.85714287	7	3.3539224	8.9966288	1453	43	12	36	63.004902	1.7501361	11	3	0.07692308	12	39	4	3	0.07692308	23	0	12.756238	9.850853	7.5454679	5.4314094	0	338.29401	25	0	18	0	1	0	2	4	0	0	28	17.551678	11.560114	12.075387	7.4494896	0	0.43513325	5.8073549	138	1.4652276	2.0522001	-2.0522001	0.1301222	0.13900681	6.4739256	49.353413	15.720397	4.9049287	21.408051	12.949531	0	49.019615	61.274521	10.885262	0	17.810995	40.700764	0	0.68031365	0.61855519	0.20141643	0.31968638	0.38144478	0.11826994	197.63206	179.69116	58.511757	92.869339	110.81024	34.357582	2.0539999	-2.05	2.0539999	-2.05	0.12999026	0.13902439	0.68031365	0.61855519	0.20141643	0.31968638	0.38144478	0.11826994	197.63206	179.69116	58.511757	92.869339	110.81024	34.357582	0.12999026	0.13902439	18.367348	7.5526471	3.3369722	12.693129	5.131866	2.2387033	2.6055775	44.979725	19.998278	8.6925163	4	0	0	0	14	51.586025	0	0	0	176.08153	53.659042	0	2.2241001	3.1243138	18.961926	65.411842	0	31.458588	19.399862	0	167.90968	0	17.716862	8.6110497	82.805412	34.359974	7.53511	9.6542244	11.877766	158.78867	18.961926	0	76.040001	0.83284354	290.5014	406.19153	2.221	3.5774832	-200.80099	-1301.9037	3.37254	-9.2984505	9.2984505	-0.98004001	87.718506	36.877495	-5.8821831	36.933842	0.30564752	-2.852582	-0.16525504	4.9705462	0.94038022	8.7962332	42.816025	3.5755477	-200.96472	-1293.925	-44.006241	-9.6028299	9.6028299	-0.8603	0.48979831	5661.3501	4.0908432	3.31726	-183.71358	-1270.9403	-29.937719	-9.4528103	9.4528103	-1.06221	541.21973	240.13356	301.08615	388.9169	152.30281	493.23434	617.22662	60.952595	123.99229	0.44368961	0.55631042	0.71859342	0.28140661	0.91133845	1.1404363	315.8446	1.1554496	0.075735793	3.9178345	1.5799301	1.0781934	292.78125
0	Sc1[nH0][nH0]c([nH0]1N=Cc1ccccc1O)C(F)(F)F	156	9	0.44444445	0.80000001	5	3.0367978	8.2013683	720	27	11	26	56.585781	2.1763761	7	5	0.18518518	11	27	1	6	0.22222222	15	0	10.098353	5.3867512	5.3800254	2.3660254	1	288.25299	19	0	10	0	3	0	4	1	0	1	20	14.043606	6.3449349	8.8928652	3.3467534	0	0.5023343	5.321928	98	1.900318	1.7491435	-1.7491435	0.2596429	0.20535515	2.2085397	46.531364	7.7810974	0	23.490797	11.190562	9.0455017	12.254904	36.764713	45.205067	45.146946	0	0	7.7675405	0.79184681	0.59477317	0.031398334	0.2081532	0.40522683	0.17675486	195.89264	147.13918	7.7675405	51.494404	100.24786	43.72686	1.747	-1.748	1.747	-1.748	0.25987408	0.20537758	0.79184681	0.59477317	0.031398334	0.2081532	0.40522683	0.17675486	195.89264	147.13918	7.7675405	51.494404	100.24786	43.72686	0.25987408	0.20537758	15.39	6.1854935	3.7616327	11.854793	4.6899629	2.8170817	2.9262388	32.04055	16.84145	6.4722595	4	0	0	1	11	28.263119	0	0	0	161.89795	32.815708	13.566921	2.2569001	25.385227	35.102585	17.214357	0	5.513495	63.463196	7.7595162	70.572739	0	50.123768	6.3492799	0	122.03116	8.4525948	10.756924	0	70.572739	0	63.321468	102.1	0.97187358	247.38704	296.59515	3.1287601	8.1038723	-180.89987	-969.7276	-44.978642	-9.2210102	9.2210102	-1.2049	44.073555	6.5771861	4.2411261	28.385176	0.12359421	-5.1493254	0.62788504	1.6256585	0.27107114	6.7340536	24.144051	8.5923891	-181.86911	-970.31006	-92.832031	-9.57092	9.57092	-1.25977	0.63463658	3185.2439	3.3241792	8.2875872	-162.18829	-931.60193	-71.631577	-9.4883099	9.4883099	-1.5048	458.67542	181.82262	276.85281	394.86493	63.81049	317.6441	483.93869	95.03019	166.29459	0.39640802	0.60359198	0.86088097	0.13911906	0.69252479	1.0550787	256.70621	1.3039434	0.077599056	3.0036063	1.725927	0.83670282	221.0625
0	S=C1N(N=C(N1N=Cc1ccc2OCOc2c1)C(F)(F)F)CN1CCN(CC1)CN1N=C(N(N=Cc2ccc3OCOc3c2)C1=S)C(F)(F)F	156	25	0.47999999	0.92307693	13	4.4293857	10.96862	11773	81	12	74	156.12546	2.1098034	24	10	0.125	12	80	6	12	0.15000001	62	0	27.098063	16.275656	15.518328	5.5534182	0	742.68597	50	0	28	0	6	0	10	4	0	2	56	35.208168	18.087212	23.82967	7.3264999	0	0.26388288	6.8073549	280	0.87612653	4.399972	-4.399972	0.10308018	0.071603015	86.892387	163.43793	96.603104	42.402546	22.381124	0	18.091003	53.436695	24.509808	0	109.13597	0	0	10.015024	0.91946608	0.31439742	0.015975332	0.080533899	0.68560261	0.064558573	576.41846	197.0975	10.015024	50.487152	429.80811	40.47213	4.402	-4.3959999	4.402	-4.3959999	0.10313494	0.071656048	0.91946608	0.31439742	0.015975332	0.080533899	0.68560261	0.064558573	576.41846	197.0975	10.015024	50.487152	429.80811	40.47213	0.10313494	0.071656048	38.28125	16	8.9494219	30.993727	12.895552	7.1904373	7.9936242	88.633034	55.278969	16.753309	8	0	0	0	26	100.45318	0	0	0	416.80585	92.563477	0	3.1452	43.99955	38.99971	34.428715	155.74803	6.37115	66.652031	0	105.85911	0	201.11845	17.273199	0	218.66806	15.519032	27.344862	0	105.85911	160.97292	124.81277	169.98	0.9309023	626.90558	797.81305	7.2055202	1.5606172	-457.76788	-3908.2715	-60.97578	-8.9374304	8.9374304	-1.1433001	167.9136	63.527645	13.364538	85.221397	0.31379586	9.3757029	0.6026814	8.4471865	4.5483155	9.8009062	71.856857	1.2762214	-460.03278	-3916.4453	-181.78178	-9.0480299	9.0480299	-1.13168	1.6673273	39604.992	7.3025131	0.52361625	-411.60104	-3803.366	-146.0892	-9.0061703	9.0061703	-1.52432	1005.3127	628.86816	376.44452	917.33472	87.977989	2768.2776	1654.8501	252.42361	1113.4275	0.62554485	0.37445518	0.91248697	0.087513059	2.7536483	1.6461049	650.04193	1.2973036	0.056735538	7.062345	1.9313865	1.6821957	572.48438
0	ClC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1	156.5	10	0.5	1	5	2.9431849	8.50912	802	44	0	48	58.985615	1.2288669	27	2	0.039215688	0	51	2	2	0.039215688	49	0	14.085748	12.543606	9.2551727	8.3963957	1	306.87698	21	0	19	1	0	0	0	1	0	0	24	14.828063	12.828063	9.9491606	8.7944603	0	0.49641782	5.5849624	126	1.625061	1.0229464	-1.0229464	0.13634269	0.290162	120.5675	4.2653861	8.458519	0	0	0	0	60.909191	51.958797	29.581947	0	0	13.566921	0	0.95310569	0.53927547	0.046894342	0.046894342	0.4607245	0	275.74136	156.01686	13.566921	13.566921	133.29141	0	1.02	-1.023	1.02	-1.023	0.13627452	0.29032257	0.95310569	0.53927547	0.046894342	0.046894342	0.4607245	0	275.74136	156.01686	13.566921	13.566921	133.29141	0	0.13627452	0.29032257	14.583333	4.7468772	1.9262782	14.360337	4.6705532	1.894146	3.1938438	54.425411	30.894588	8.6685877	1	0	0	0	19	13.566921	0	0	0	244.02921	8.458519	0	5.1257	0	5.6876111	28.588043	0	13.232388	3.185575	0	17.643185	150.94725	105.80067	8.6351004	23.862217	0	13.232388	7.9114027	0	168.59042	5.6876111	105.80067	17.07	0.70758027	289.30826	433.69919	3.6110001	1.1908488	-151.78188	-1211.3977	-70.14695	-9.5586004	9.5586004	0.89073002	75.584587	19.552664	-0.40805835	41.161667	0.069910489	-5.0628805	0.19161174	8.2039833	0.039093047	6.4047532	41.569725	1.0021511	-151.30122	-1190.2286	-34.40736	-9.9827299	9.9827299	0.44444999	0.28458485	4076.8276	3.6448445	1.1704042	-142.21106	-1193.532	-68.011909	-9.6800299	9.6800299	0.73841	509.90894	342.67194	167.23698	477.4624	32.446541	349.52539	171.08344	175.43497	178.44196	0.6720258	0.3279742	0.93636799	0.063632034	0.68546629	0.33551762	322.34293	0.98699069	0.18062074	2.9161417	1.5158752	1.2393457	310.92188
0	[P+]([O-])(c1ccccc1)(c1ccccc1)C1C=2CCCCC=2OC=2CCCCC=21	156.5	9	0.44444445	0.80000001	5	2.9770739	9.3998318	1678	53	12	55	71.496414	1.2999349	27	3	0.050847456	12	59	2	3	0.050847456	45	0	17.165844	15.007708	12.385139	9.3129311	0	390.46298	28	0	25	0	0	0	0	2	1	0	32	18.97648	16.769375	13.781841	11.599319	0	0.40790597	6	156	1.5343065	1.6452489	-1.6452489	0.058202494	0.41799539	76.238113	71.469849	0	0	0	0	0	118.63012	73.529427	0	0	0	0	18.232893	0.9490844	0.58752358	0.050915588	0.050915588	0.41247639	0	339.86752	210.39244	18.232893	18.232893	147.70796	0	1.647	-1.646	1.647	-1.646	0.058287796	0.417983	0.9490844	0.58752358	0.050915588	0.050915588	0.41247639	0	339.86752	210.39244	18.232893	18.232893	147.70796	0	0.058287796	0.417983	19.933594	8.6257086	3.6548443	16.757711	7.2023144	3.0370049	4.3105111	67.237411	39.87059	11.769581	1	0	0	0	23	15.729136	0	0	0	300.15714	22.995653	0	4.9853001	23.146585	0	12.581519	0	0	16.858006	0	176.43184	150.94725	11.008733	11.4933	33.433655	0	0	18.439638	0.71282041	327.37909	0	11.008733	26.299999	0.70266181	358.1004	555.69122	4.6700001	4.8637724	-188.26784	-1725.3445	-49.180801	-8.3992796	8.3992796	-0.19495	37.138557	6.8922906	-4.0463181	46.504917	0.10156388	-10.501812	0.77200216	6.5448017	0.4570246	-23.677019	50.551239	5.041194	-189.83046	-1681.7251	-5.0785098	-8.6252003	8.6252003	-0.70173001	1.4609488	4651.7788	3.4515932	3.2414284	-177.18449	-1666.1143	-20.917601	-8.1068096	8.1068096	0.049929999	612.33649	418.28363	194.05287	591.33722	20.999292	688.91315	319.41101	224.23076	369.50211	0.68309438	0.31690562	0.96570629	0.034293715	1.1250565	0.52162665	408.72693	0.98357272	0.48033187	2.8104928	2.0572791	1.9478396	396.98438
0	S=C(Nc1ccccc1)c1ccc(OC)cc1	156.5	11	0.45454547	0.83333331	6	3.1707642	7.8393459	576	22	12	30	45.798031	1.5266011	13	5	0.16129032	12	31	1	5	0.16129032	18	0	10.329145	8.1961527	5.7067957	3.9820509	0	243.33	17	0	14	0	0	0	1	1	0	1	18	12.087576	9.6733618	8.2920246	5.7828231	0	0.54234898	5.1699252	82	1.7134372	1.1040117	-1.1040117	0.12018224	0.31513429	31.697208	59.64315	40.003525	0	0	0	0	59.903767	61.274521	0	0	0	0.13689101	2.503756	0.98965114	0.48525462	0.010348871	0.010348871	0.51474541	0	252.52217	123.81893	2.6406472	2.6406472	131.34389	0	1.103	-1.105	1.103	-1.105	0.12058023	0.31493214	0.98965114	0.48525462	0.010348871	0.010348871	0.51474541	0	252.52217	123.81893	2.6406472	2.6406472	131.34389	0	0.12058023	0.31493214	13.432098	6.8052931	4	10.387588	5.1710615	2.9969902	3.1596971	38.11031	17.927691	7.3634934	1	0	0	1	11	31.384512	0	0	5.6825762	180.14342	26.33744	0	3.2548001	10.999887	18.7241	0	0	3.185575	35.383869	0	158.78867	0	53.192204	7.4759698	0	10.999887	0	8.4290028	20.767498	158.78867	0.71334887	80.575897	53.349998	0.72808784	255.16283	334.20416	3.0039999	4.4508233	-116.71423	-691.98041	41.320938	-8.3604097	8.3604097	-0.58192998	70.714813	15.532588	-0.76364249	40.694977	0.016411526	-1.1419694	1.2212286	3.021548	0.081078753	10.228064	41.458618	3.9498625	-118.3823	-690.21661	40.314678	-8.6051502	8.6051502	-0.43509001	0.37353203	3261.1914	3.6609206	5.1577778	-108.36687	-675.53235	47.383789	-8.5420103	8.5420103	-1.04187	486.30038	328.85162	157.44875	475.83374	10.466623	362.72336	173.98085	171.40289	188.74249	0.6762315	0.3237685	0.97847706	0.021522962	0.74588335	0.35776418	271.86404	1.0172526	0.057304535	3.8827305	1.22518	0.92946225	239.20312
0	FC(F)(F)C=1N=C2C=CC=CC2=NC(=O)C=1NNc1c[nH0]ccc1	156.5	11	0.45454547	0.83333331	6	3.2257271	8.8997869	1286	40	6	34	64.786568	1.9054873	10	4	0.11111111	6	36	6	4	0.11111111	24	0	12.002584	8.1188021	6.753263	3.8213673	1	333.27298	24	0	15	0	3	0	5	1	0	0	26	17.15649	9.6209555	11.448508	5.4216685	0	0.43739632	5.7004399	126	1.6994679	2.1686034	-2.1686034	0.20102793	0.12176226	40.191383	47.52219	23.937576	6.6995511	0	12.949531	9.0455017	49.019615	24.509808	0	35.725906	19.115862	19.249496	0	0.79039085	0.5126316	0.13322859	0.20960914	0.4873684	0.076380551	227.60603	147.62068	38.365356	60.36039	140.34573	21.995033	2.1700001	-2.168	2.1700001	-2.168	0.20092165	0.12177122	0.79039085	0.5126316	0.13322859	0.20960914	0.4873684	0.076380551	227.60603	147.62068	38.365356	60.36039	140.34573	21.995033	0.20092165	0.12177122	18.781065	8.1314831	4.8034024	12.709789	5.4006405	3.1473355	2.8600419	41.040932	19.45907	7.9660888	4	0	0	2	12	30.614649	0	0	18.842079	180.22139	46.447289	0	2.3202	17.888229	53.205551	23.862217	0	0	39.084553	0	140.28783	0	47.637089	8.22334	23.862217	95.236931	25.647745	5.513495	20.644976	140.28783	10.772279	0	78.739998	0.87735641	287.96643	379.86044	1.64876	3.6910024	-210.95886	-1317.9092	-7.7981501	-8.9500999	8.9500999	-1.89235	83.468369	17.159803	5.3725538	44.842949	0.37914515	-6.8929315	1.2463801	2.6757987	1.5254519	17.164291	39.470394	2.760618	-210.39157	-1314.4457	-26.390909	-9.4890699	9.4890699	-1.88385	0.40365353	4529.8179	3.6867213	1.9854043	-188.80774	-1274.1289	-36.591358	-9.1135302	9.1135302	-1.90784	525.23462	255.17438	270.06024	443.21069	82.023911	553.72839	585.4906	14.885872	31.762222	0.48582932	0.51417071	0.84383374	0.15616624	1.0542496	1.114722	302.6337	1.2460259	0.086391002	3.6614783	1.6281904	1.0761944	267.46875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.Nc1ccccc1C=Cc1ccccc1	156.5	9	0.55555558	1.25	4	2.834089	8.6123219	812	43	18	47	82.975632	1.7654389	16	7	0.14583333	18	48	4	8	0.16666667	26	0	15.821248	11.005553	8.5819654	6.3034182	0	424.36899	31	0	20	0	0	0	4	7	0	0	32	22.965891	13.23384	14.701285	9.0824833	0	0.35309514	6	150	0.0000000103	2.8511419	-2.8511419	0.11002237	0.12254635	6.6995511	92.04393	17.238026	0	18.782692	6.6995511	13.399102	16.671984	122.54904	0	0	0	101.79314	14.418659	0.62199664	0.62255794	0.28323916	0.37800336	0.37744206	0.09476421	255.20253	255.43283	116.21181	155.09315	154.86285	38.881344	2.8499999	-2.8499999	2.8499999	-2.8499999	0.11017544	0.12245614	0.62199664	0.62255794	0.28323916	0.37800336	0.37744206	0.09476421	255.20253	255.43283	116.21181	155.09315	154.86285	38.881344	0.11017544	0.12245614	27.246094	13.645214	8.698225	18.607288	9.1901188	5.7987652	5.5162315	55.882687	20.599312	10.854968	1	0	0	2	18	0	0	0	17.742489	222.01161	137.04987	13.566921	4.5560002	58.282413	21.256849	0	152.80502	6.37115	0	0	194.07503	35.286369	16.270418	11.42944	21.256849	25.385227	152.80502	11.614578	11.02699	226.97221	35.286369	0	183.71001	0.83116698	410.29568	510.5701	5.3709998	1.1504295	-253.25903	-1905.5244	62.630852	-8.5471601	8.5471601	-2.3450201	89.849678	14.558066	-17.677094	46.037914	0.08565338	-8.7266893	2.213594	5.8516617	4.9889269	21.102791	63.715008	0							0.31353641	8170.5571	4.3878727	0.95709664	-230.29604	-1867.8942	20.573299	-8.7141895	8.7141895	-2.37099	632.0968	283.14459	348.95224	388.74249	243.35434	806.9621	994.51385	65.807625	187.55174	0.44794497	0.552055	0.61500466	0.38499537	1.2766432	1.5733569	431.55255	1.1562203	0.10355906	3.9429791	1.9047182	1.268874	367.03125
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc(OC)cc1)c1ccc(C)cc1	156.5	14	0.5	1	7	3.4758193	9.6509027	2548	53	23	50	79.833443	1.596669	19	8	0.1509434	23	53	1	8	0.1509434	29	0	17.718754	14.005553	10.954965	7.3034182	0	433.48398	31	0	24	0	0	0	1	5	0	1	34	22.009861	16.38854	14.913052	10.3265	0	0.36875206	6.0874629	166	1.5343297	2.6753607	-2.6753607	0.12605467	0.17426343	66.720703	76.704697	0	0	8.458519	19.342672	4.1846013	67.767296	105.39093	0	0	0	13.566921	40.422638	0.78642792	0.56425965	0.1341159	0.21357207	0.43574035	0.079456165	316.58362	227.14778	53.989559	85.975349	175.41119	31.985792	2.675	-2.6730001	2.675	-2.6730001	0.1259813	0.17433596	0.78642792	0.56425965	0.1341159	0.21357207	0.43574035	0.079456165	316.58362	227.14778	53.989559	85.975349	175.41119	31.985792	0.1259813	0.17433596	24.134949	10.508121	5.2394743	17.910656	7.7150092	3.8166749	4.4574475	62.919067	32.036934	12.005201	4	0	0	0	20	56.468704	0	0	0	285.57214	46.994022	0	4.7224202	10.999887	73.455894	6.8792672	0	32.990112	48.219456	0	237.99579	0	38.569443	11.49963	81.768028	30.596485	3.1014678	14.371325	8.6343956	229.36139	5.6876111	75.589149	86.470001	0.78033698	402.55896	555.50873	4.652	5.9978404	-231.22701	-1851.6871	-0.39030001	-9.2811604	9.2811604	-0.99680001	77.183083	15.569834	-4.2508287	50.380249	0.050637122	-14.89784	-0.60583854	4.8971014	0.40798831	6.8911023	54.631077	7.6518755	-233.01846	-1828.0175	94.024773	-9.0757504	9.0757504	-1.51147	1.7352763	8305.1514	4.3771076	6.2688923	-214.55013	-1810.5582	-11.46476	-9.2800703	9.2800703	-1.0508699	657.76074	399.31216	258.44855	554.79358	102.96718	1068.16	690.83301	140.86362	377.32709	0.60707814	0.39292184	0.843458	0.15654199	1.623934	1.0502801	433.2236	1.1048577	0.088173896	4.6866827	1.6212533	1.3916678	392.34375
0	S1CC(=N[nH0]2c1[nH0][nH0]c2c1cc(OC)c(OC)c(OC)c1)C(C)C	156.5	11	0.45454547	0.83333331	6	3.2410777	8.8951397	1290	41	11	44	77.021545	1.7504896	20	10	0.2173913	11	46	1	10	0.2173913	34	0	15.177502	10.939157	8.5351791	3.7016296	1	348.427	24	0	16	0	0	0	4	3	0	1	26	17.26722	11.740123	11.583249	4.5292754	0	0.43739632	5.7004399	126	1.7140362	1.8732119	-1.8732119	0.11357307	0.18430059	126.26736	53.618797	25.375559	11.190562	13.166624	0	0	24.509808	57.255974	18.842079	9.4210396	0	0	7.5112681	0.94043684	0.33857727	0.021636387	0.059563164	0.66142273	0.037926774	326.48117	117.54017	7.5112681	20.677893	229.6189	13.166624	1.877	-1.8710001	1.877	-1.8710001	0.11347896	0.18439338	0.94043684	0.33857727	0.021636387	0.059563164	0.66142273	0.037926774	326.48117	117.54017	7.5112681	20.677893	229.6189	13.166624	0.11347896	0.18439338	18.781065	8.1314831	3.7588758	15.704977	6.7436428	3.0988173	4.4128647	51.201859	33.192139	9.3792706	3	0	0	0	11	28.263119	0	0	0	239.37143	63.943565	0	2.7086999	32.999664	37.859333	0	17.233564	4.4107962	123.50769	0	40.799862	0	114.60185	9.3509998	0	84.765259	5.1038752	15.730285	5.513495	35.286369	19.990313	205.02318	70.760002	0.7840901	347.15906	444.37112	2.6394801	6.2527208	-186.60838	-1362.8372	30.46199	-8.5350704	8.5350704	-1.06607	88.374092	21.585676	5.9548941	49.389336	0.18062165	-3.8148155	1.2434659	4.7505302	1.1828963	11.224463	43.434441	5.2080717	-188.69295	-1355.9204	-31.718981	-8.8873301	8.8873301	-1.1049	0.96906817	5283.5537	3.8941007	6.4737911	-169.84843	-1332.0179	5.8378301	-8.8423595	8.8423595	-1.36016	581.53473	415.61636	165.91838	551.05261	30.48217	780.11194	310.43329	249.69798	469.67862	0.71468878	0.28531122	0.94758326	0.052416764	1.3414708	0.53381729	365.68481	1.0547906	0.053276163	3.7316413	2.1040885	0.8613236	330.32812
0	P(c1ccccc1)(c1ccccc1)C(O)c1ccccc1	156.5	9	0.44444445	0.80000001	5	2.9734972	8.5296431	880	31	18	38	49.223755	1.295362	17	5	0.125	18	40	0	5	0.125	22	0	12.526459	10.737604	8.3951626	6.0207257	1	292.31799	21	0	19	0	0	0	0	1	1	0	23	14.493353	12.916003	10.360173	8.7828226	0	0.48250595	5.523562	106	1.7006029	1.4528396	-1.4528396	0.14425443	0.26967308	0	74.671616	0	10.23774	10.324173	0	0	2.2085397	191.28166	0	0	0	0	7.7675405	0.93898064	0.6787982	0.026198208	0.061019376	0.3212018	0.034821168	278.39957	201.25775	7.7675405	18.091713	95.233528	10.324173	1.457	-1.4529999	1.457	-1.4529999	0.14413178	0.26978666	0.93898064	0.6787982	0.026198208	0.061019376	0.3212018	0.034821168	278.39957	201.25775	7.7675405	18.091713	95.233528	10.324173	0.14413178	0.26978666	15.879017	8.0222225	4.0500002	12.030341	5.9867611	2.9874485	3.429656	49.207481	24.194519	9.2733231	1	0	0	1	20	0	0	0	0	267.01083	0	13.566921	3.9059	26.098047	0	0	0	3.185575	0	0	264.64777	3.6394844	23.648579	9.0584803	0	25.385227	0	6.8250594	0.71282041	264.64777	0	23.648579	33.82	0.69497359	296.49127	420.6174	4.1430001	2.2221045	-134.97176	-976.19122	53.286621	-8.3682003	8.3682003	0.19177	66.761147	3.5823121	2.6308923	49.595623	0.014526137	-0.92195189	-0.069022126	5.5962644	0.42402428	8.0414419	46.964733	2.3926296	-136.48283	-961.83044	10.03439	-9.0690002	9.0690002	-0.009050001	0.32770264	3256.9971	3.3379583	1.8252764	-126.87072	-939.45422	52.251041	-8.5578299	8.5578299	-0.071989998	523.36688	313.07086	210.29601	490.27979	33.087082	456.14426	305.56009	102.77487	150.58417	0.59818625	0.40181375	0.93678033	0.063219674	0.87155735	0.58383536	325.02466	0.97591817	0.14271575	3.0050342	2.0766122	1.135234	299.53125
0	O=C1CCN2Cc3c(O)c(OC)ccc3C(O)C2C1	157	10	0.5	1	5	2.9163034	8.2154131	642	35	6	36	55.327461	1.5368739	17	4	0.10526316	6	38	1	4	0.10526316	31	0	10.795965	8.6378279	6.440557	4.2516007	0	263.293	19	0	14	0	0	0	1	4	0	0	21	13.568549	9.2840929	9.1133919	5.1161566	0	0.51875818	5.3923173	104	1.7723264	1.7694229	-1.7694229	0.12288351	0.21792477	112.52791	30.497244	25.375559	0	20.648346	0	0	14.463444	12.254904	0	0	0	13.566921	18.038837	0.78876406	0.23577377	0.12776551	0.21123594	0.7642262	0.083470434	195.11906	58.324104	31.605757	52.254105	189.04906	20.648346	1.768	-1.77	1.768	-1.77	0.12273756	0.21807909	0.78876406	0.23577377	0.12776551	0.21123594	0.7642262	0.083470434	195.11906	58.324104	31.605757	52.254105	189.04906	20.648346	0.12273756	0.21807909	13.959184	5.4131112	2.3801653	11.633225	4.4623446	1.9455063	2.732182	40.283482	23.438519	6.9196258	4	0	0	2	11	13.566921	0	0	0	159.06657	27.879314	27.133842	1.3432	61.77034	8.8119249	27.844185	18.439579	6.37115	35.383869	0	35.286369	44.20546	28.926434	6.8373599	23.862217	64.894653	0	27.308624	0	91.462761	24.12719	35.383869	70	0.76695007	247.37315	343.29874	0.34400001	2.2800453	-152.42711	-997.08405	-131.68625	-8.9119596	8.9119596	-0.01518	62.059681	13.675077	3.5324116	43.909168	0.28839165	-4.3478475	1.102188	4.8689256	0.42748743	-1.7840714	40.376759	2.529197	-152.9176	-986.27936	-127.58005	-8.8148699	8.8148699	-0.30587	0.35148385	2838.6284	3.2834818	2.1151845	-141.27135	-977.87823	-137.67883	-8.9433098	8.9433098	-0.05607	453.22818	342.71332	110.51486	335.39191	117.83627	605.91718	195.61131	232.19846	410.30585	0.75616068	0.24383935	0.74000674	0.25999326	1.336892	0.43159565	270.08112	1.0686677	0.078586958	3.1080058	1.5620733	0.87127864	246.375
0	O=C(OCC)C1=C(NC(C)=C(C(=O)OCC)C1c1ccccc1)C	157	10	0.5	1	5	3.0041969	8.939373	1204	40	6	47	68.313126	1.4534708	23	11	0.22916667	6	48	4	11	0.22916667	38	0	14.511309	12.378315	8.0847692	6.1909227	0	329.396	24	0	19	0	0	0	1	4	0	0	25	17.689871	13.568549	11.506437	7.7187438	0	0.42571631	5.643856	118	2.3103788	1.8827542	-1.8827542	0.15503366	0.16565669	73.266197	68.291061	8.6190128	0	0	29.416998	0	77.199249	61.274521	0	0	0	27.270733	5.0075121	0.82390159	0.48738208	0.092132665	0.17609839	0.51261795	0.083965734	288.65005	170.75201	32.278244	61.695244	179.59328	29.416998	1.8839999	-1.8839999	1.8839999	-1.8839999	0.15498939	0.1656051	0.82390159	0.48738208	0.092132665	0.17609839	0.51261795	0.083965734	288.65005	170.75201	32.278244	61.695244	179.59328	29.416998	0.15498939	0.1656051	20.313601	9.6297579	4.8034024	15.742625	7.3742309	3.6467822	4.8370733	53.08424	31.551762	9.3425264	2	0	0	1	15	27.133842	0	0	5.6825762	249.62738	47.823612	0	3.0476	18.01075	15.490929	69.724205	41.852516	3.185575	11.884645	4.4107962	88.215919	0	133.30406	9.0984697	69.724205	0	18.01075	19.481016	0	88.215919	57.343445	133.30406	64.629997	0.71496332	350.34528	460.71732	3.24	2.9284449	-183.77719	-1423.0452	-129.07245	-8.54667	8.54667	-0.13683	52.149815	11.32236	-2.166501	39.806362	0.014036726	-1.1527262	0.19395328	4.6401911	0.35669556	-3.8270867	41.972862	2.4876714	-184.32063	-1407.1625	-118.91705	-8.79002	8.79002	-0.24461	0.27075246	3614.3738	3.3125114	2.8411398	-170.97227	-1399.7638	-113.39291	-8.57514	8.57514	-0.20084	569.05676	404.12891	164.92789	521.56812	47.488693	761.37885	310.72412	239.20102	450.65472	0.71017325	0.28982675	0.91654843	0.083451591	1.3379664	0.54603362	372.61447	0.97355425	0.31656623	2.6105833	2.4290705	1.4688243	338.34375
0	O=C(C)CCc1cc2NC(C)CCc2cc1N=Nc1ccccc1C(=O)O	157	12	0.5	1	6	3.4427822	9.2354059	1918	41	12	50	76.402443	1.5280489	23	9	0.17307693	12	52	3	10	0.1923077	37	0	15.528016	12.869879	9.0960531	7.2783093	1	365.43298	27	0	21	0	0	0	3	3	0	0	29	19.38854	14.26722	12.935561	9.0705166	0	0.40063059	5.8579812	138	1.5969716	1.9143963	-1.9143963	0.1532357	0.17103986	82.527618	41.199959	17.077532	0	10.324173	14.708499	0	117.03599	24.509808	18.842079	0	0	27.270733	7.7675405	0.83372003	0.54095119	0.096988022	0.16627994	0.45904881	0.069291919	301.19299	195.42615	35.038273	60.070946	165.83778	25.032671	1.914	-1.914	1.914	-1.914	0.15308255	0.17084639	0.83372003	0.54095119	0.096988022	0.16627994	0.45904881	0.069291919	301.19299	195.42615	35.038273	60.070946	165.83778	25.032671	0.15308255	0.17084639	21.702734	10.15625	5.9903998	16.088139	7.4355469	4.34515	4.4305229	58.002239	29.039761	10.423195	5	0	0	3	16	32.409	0	0	5.6825762	230.22702	43.265671	27.133842	5.0683398	0	31.443827	27.844185	25.385227	33.418941	71.062828	0	105.85911	37.736813	74.922272	10.4427	47.724434	33.326015	25.385227	13.538693	26.280993	181.33273	13.433075	66.652031	91.120003	0.72944969	361.26392	500.97079	4.145	1.7487544	-198.89287	-1496.9514	-41.234421	-8.3385096	8.3385096	-0.90024	76.604462	12.1714	-3.1414204	50.87389	0.096605383	-1.9504319	0.47923392	5.3964982	4.3669686	7.5868354	54.015308	1.0400451	-199.38818	-1486.2747	-53.510281	-8.5797596	8.5797596	-1.05644	0.34918851	6885.3511	4.340694	1.6107417	-182.56305	-1468.0715	-59.990952	-8.4518995	8.4518995	-0.97943002	665.04932	419.11652	245.93277	537.7962	127.2531	802.18903	470.71533	173.18376	331.47372	0.63020372	0.36979631	0.80865616	0.19134386	1.2062099	0.70779014	401.53201	1.0411197	0.093092479	3.8540561	2.55409	1.1759133	351
0	OC1(C#C)CCC2C3CCC4C(C)(C)CCCC4(C)C3CCC21C	157	10	0.5	1	5	3.046854	8.9005499	1138	55	0	60	64.254211	1.0709035	36	6	0.095238097	0	63	0	7	0.11111111	62	1	16.197926	15.750712	10.380856	10.157249	0	328.53998	24	0	23	0	0	0	0	1	0	0	27	17.380468	16.380468	11.179235	10.679235	0	0.44886449	5.7548876	146	1.6664318	1.3744135	-1.3744135	0.15381604	0.27356231	145.02312	0	4.2653861	0	10.324173	0	0	69.610504	99.500519	25.854858	0	0	0	7.7675405	0.95007062	0.55950212	0.021436797	0.049929369	0.44049785	0.028492572	344.25439	202.73343	7.7675405	18.091713	159.61269	10.324173	1.381	-1.376	1.381	-1.376	0.15278783	0.27325583	0.95007062	0.55950212	0.021436797	0.049929369	0.44049785	0.028492572	344.25439	202.73343	7.7675405	18.091713	159.61269	10.324173	0.15278783	0.27325583	17.415638	5.2608695	2.1348457	16.448486	4.9558821	2.0073469	3.3965316	65.286545	39.355453	9.8433552	1	0	0	1	23	0	0	0	0	313.96136	0	13.566921	5.4196081	25.385227	0	0	17.030573	49.131367	0	0	0	169.81564	133.30406	9.92908	0	25.385227	17.643185	17.030573	0	169.81564	31.488184	133.30406	20.23	0.63559479	362.3461	516.90167	6.3779998	1.1966186	-163.10664	-1526.0232	-42.593399	-10.04044	10.04044	1.6875499	117.01921	24.670275	-1.2968031	53.627525	0	-1.2873592	0.70101035	12.509398	0.09460859	25.511002	54.924328	1.5629382	-163.53477	-1503.0519	26.620131	-10.59379	10.59379	1.58465	0.30504838	4421.6631	3.668586	1.225708	-154.99806	-1506.8301	-39.72287	-10.23947	10.23947	1.61822	557.83734	403.08859	154.74873	525.50671	32.33062	556.66534	212.93425	248.33987	343.73111	0.72259164	0.27740833	0.94204295	0.057957072	0.99789906	0.38171387	377.86893	0.89410043	0.15276159	3.3499224	1.5625582	1.3093081	367.45312
0	O=C(N)NN=C(COC(C)=C(C#N)c1ccccc1)c1ccccc1	157	12	0.5	1	6	3.4420438	9.0083513	1626	34	12	43	67.560112	1.5711654	18	10	0.22727273	12	44	3	12	0.27272728	28	1	13.768884	10.98061	7.5813394	5.6749206	0	334.379	25	0	19	0	0	0	4	2	0	0	26	18.070704	12.949383	12.113392	8.0268402	0	0.41335541	5.7004399	118	1.8565676	2.1317115	-2.1317115	0.15653701	0.1644835	15.004698	83.502533	20.299505	25.857038	0	0	17.440542	20.956217	122.54904	0	27.163528	17.442276	0	9.1548758	0.87745869	0.54892117	0.074010439	0.12254129	0.45107883	0.048530847	315.33255	197.26593	26.597151	44.037693	162.10432	17.440542	2.132	-2.1329999	2.132	-2.1329999	0.15666041	0.16455697	0.87745869	0.54892117	0.074010439	0.12254129	0.45107883	0.048530847	315.33255	197.26593	26.597151	44.037693	162.10432	17.440542	0.15666041	0.16455697	21.301775	11.658402	7.2600002	14.554942	7.8279257	4.8109317	4.5574002	51.446274	23.211725	9.7308397	3	0	0	2	16	40.73045	0	0	27.163528	236.47699	35.102367	0	3.0303841	50.785416	7.5867038	10.999887	68.587364	6.37115	21.906435	0	179.61742	0	57.188232	9.6299105	34.862103	47.722363	17.888229	28.216324	36.082764	176.43184	28.512962	33.326015	100.5	0.72472751	359.37027	461.3858	3.1830001	2.0839007	-179.77994	-1323.3358	66.039932	-9.06952	9.06952	-0.69927001	74.724022	9.6282301	-2.1886773	42.013725	0.10526519	-3.4583733	1.2105578	4.4535689	1.0824409	17.312672	44.202404	2.2325504	-180.11409	-1304.1155	58.645538	-9.2565899	9.2565899	-0.63524002	0.53441709	4883.0518	3.8214324	1.8683407	-163.09998	-1293.7303	67.562759	-9.1845398	9.1845398	-0.89889002	577.63696	322.87531	250.64891	516.49359	61.143333	688.37012	534.63409	72.226387	153.73601	0.55895889	0.43392119	0.89414918	0.1058508	1.1917003	0.92555386	370.40665	1.0071182	0.085332714	3.3409517	2.150012	0.9759509	332.01562
0	S1c2[nH0][nH0]c([nH0]2N=C1C(=O)c1ccccc1)C(F)(F)F	157	10	0.5	1	5	3.1302242	8.3388538	808	30	11	25	53.678127	2.1471252	5	3	0.11111111	11	27	2	3	0.11111111	14	0	10.442492	5.8867512	6.1745334	2.6606836	0	298.24799	20	0	11	0	3	0	4	1	0	1	22	14.328063	6.9222851	9.4653454	3.7718384	0	0.49991596	5.4594316	110	1.6235678	1.6581998	-1.6581998	0.27388334	0.17150076	2.2085397	21.326929	0	8.6756124	21.625143	11.190562	9.0455017	19.760618	61.274521	18.842079	45.146946	0	13.566921	0	0.76176685	0.68163323	0.058311373	0.23823315	0.3183668	0.17992178	177.23524	158.59108	13.566921	55.428131	74.072289	41.86121	1.658	-1.658	1.658	-1.658	0.27382389	0.17129071	0.76176685	0.68163323	0.058311373	0.23823315	0.3183668	0.17992178	177.23524	158.59108	13.566921	55.428131	74.072289	41.86121	0.27382389	0.17129071	14.917356	5.6528926	2.9789076	10.791795	4.0136371	2.0861783	2.1657174	32.466965	15.613035	6.6435566	4	0	0	0	11	41.83004	0	0	0	145.78304	41.491318	0	2.5306001	0	41.912102	0	0	29.375711	17.356087	7.7595162	88.215919	0	77.099884	6.4604502	23.862217	96.645935	8.4525948	5.513495	0	88.215919	6.8095174	32.21954	60.139999	0.99136221	232.66338	300.84665	2.6217599	6.8024507	-185.20998	-994.25311	-0.52460998	-9.8849096	9.8849096	-1.57867	51.15971	22.905111	6.5826464	23.992905	0.008978057	-1.2432344	-0.30626893	2.1758652	0.29916549	2.3831172	17.410259	6.6437788	-186.14024	-996.06165	-67.813164	-10.20945	10.20945	-1.71444	0.53793508	3504.5437	3.4278908	6.2504358	-165.93845	-952.86053	-37.172352	-10.3146	10.3146	-1.96864	451.28262	135.21629	316.06635	387.65326	63.629364	224.1886	524.03796	180.85005	299.8494	0.29962662	0.70037335	0.85900331	0.14099671	0.49678093	1.1612191	251.44353	1.3780862	0.082482025	3.3029971	1.3278245	0.94861037	216.42188
0	O=C(NC1Cc2ccccc21)c1ccccc1	157	10	0.5	1	5	3.0781248	7.848321	554	22	12	30	40.497643	1.3499215	13	3	0.09375	12	32	1	3	0.09375	19	0	9.3888578	8.4806099	5.7813101	5.0385108	0	223.27499	17	0	15	0	0	0	1	1	0	0	19	11.664926	9.957819	8.3433371	6.9494896	0	0.56150466	5.2479277	90	1.472307	1.1969979	-1.1969979	0.21094684	0.28820726	10.739311	45.79982	0	8.6190128	0	12.949531	0	37.628201	85.784325	0	0	0	13.566921	0.13689101	0.87616003	0.63708663	0.063672319	0.12384	0.3629134	0.060167685	188.57068	137.11633	13.703812	26.653343	78.107674	12.949531	1.2	-1.196	1.2	-1.196	0.21083333	0.28846154	0.87616003	0.63708663	0.063672319	0.12384	0.3629134	0.060167685	188.57068	137.11633	13.703812	26.653343	78.107674	12.949531	0.21083333	0.28846154	12.055402	5.3254437	2.5599999	8.3852787	3.6115484	1.7011817	1.7814023	36.97031	15.829691	6.8378296	1	0	0	1	14	13.566921	0	0	5.6825762	171.41011	12.949531	0	2.8092699	18.01075	5.2587838	0	0	33.418941	18.868406	0	158.78867	3.9819686	0	6.6906199	23.862217	0	18.01075	13.538693	0	177.65706	5.2587838	0	29.1	0.69620878	215.22401	320.70123	3.02	3.4355161	-113.81089	-681.47211	54.495708	-9.4702702	9.4702702	-0.17524999	48.920746	8.8417015	-0.5654828	32.469349	0.024264904	-2.3492889	-0.17712158	3.2047374	0.19082075	4.5578141	33.034832	3.2875359	-114.00759	-676.41156	38.110191	-9.3611698	9.3611698	-0.29484999	0.41353527	2744.7817	3.5061772	3.2165704	-105.4405	-666.35126	42.5755	-9.4299603	9.4299603	-0.28136	462.8623	264.35019	198.51213	429.73203	33.130302	317.22021	237.4205	65.838066	79.799728	0.57112056	0.42887944	0.92842299	0.07157702	0.6853447	0.51293981	258.01849	0.96754009	0.051374171	3.4995887	1.4798124	0.79321229	230.76562
0	[S+2]([O-])([O-])(O)c1ccc(N=Nc2ccc(N=Nc3ccc([S+2]([O-])([O-])O)cc3)cc2)cc1	157	19	0.47368422	0.89999998	10	4.0770144	9.445343	3273	43	18	44	86.343597	1.9623545	14	8	0.17391305	18	46	2	10	0.2173913	26	0	16.693968	9.9282036	11.078719	5.4641018	0	446.46399	30	0	18	0	0	0	4	6	0	2	32	21.777811	11.949383	14.109323	7.8989797	0	0.37005648	6	156	1.2480997	2.2957585	-2.2957585	0.12950893	0.12948261	49.019615	98.63118	23.025566	0	0	8.3692026	0	98.03923	0	37.684158	0	64.033043	20.417763	0	0.76749647	0.55151129	0.21153964	0.23250355	0.44848874	0.020963898	306.39975	220.17419	84.450806	92.820007	179.04556	8.3692026	2.2939999	-2.2939999	2.2939999	-2.2939999	0.12946817	0.12946817	0.76749647	0.55151129	0.21153964	0.23250355	0.44848874	0.020963898	306.39975	220.17419	84.450806	92.820007	179.04556	8.3692026	0.12946817	0.12946817	24.638672	10.744802	7.8284025	19.889856	8.6060638	6.2353959	5.7057791	56.027103	30.896898	11.016638	10	0	0	2	14	101.7172	0	0	0	198.07114	49.823772	32.016521	3.8794	45.861504	96.343376	17.166298	0	0	69.753494	0	211.71822	0	11.02699	10.64872	96.343376	112.51353	3.1014678	0	11.02699	211.71822	0	17.166298	158.17999	0.89164287	399.21976	500.72064	3.7119999	1.5647805	-244.22641	-1599.2488	-50.95232	-9.6921902	9.6921902	-1.51188	57.556786	7.2615156	-10.599007	39.178661	0.053561114	-15.524274	-0.3757042	4.7476344	3.843503	6.6911159	49.777668	0.62456626	-247.26328	-1581.4697	208.27312	-9.8381205	9.8381205	-1.81701	0.17822768	21674.104	6.9675059	1.2044497	-222.35556	-1551.3013	-67.558296	-9.5645399	9.5645399	-1.26439	713.81641	371.789	342.02737	528.15924	185.65717	852.88397	784.61084	29.761625	68.27317	0.52084684	0.47915316	0.73990911	0.26009092	1.1948227	1.0991774	415.15475	1.2689269	0.026559321	6.3211412	1.1223077	1.0301583	351.84375
0	O=C1CCC2C3CCC4(C)CC5(OCCO5)CCC4(C)C3CCC12C	157.5	11	0.45454547	0.83333331	6	3.1502409	9.0076075	1293	55	0	59	71.239822	1.2074546	34	3	0.047619049	0	63	1	3	0.047619049	62	0	16.23497	15.010225	10.633358	9.4436359	0	346.51099	25	0	22	0	0	0	0	3	0	0	29	17.501789	15.087576	11.821463	9.5370054	0	0.44574744	5.8579812	156	1.4541036	1.5650133	-1.5650133	0.10905102	0.22129387	154.06552	46.96413	8.458519	1.1085443	0	0	0	52.207878	56.243034	0	0	0	13.566921	5.0075121	0.94498456	0.37623534	0.05501546	0.05501546	0.62376469	0	319.04764	127.02534	18.574432	18.574432	210.59671	0	1.564	-1.5650001	1.564	-1.5650001	0.10933504	0.22108626	0.94498456	0.37623534	0.05501546	0.05501546	0.62376469	0	319.04764	127.02534	18.574432	18.574432	210.59671	0	0.10933504	0.22108626	17.122473	5.287797	2.1212564	16.496721	5.0863695	2.0380008	3.3563368	63.796963	41.959038	9.7007694	3	0	0	0	21	18.574432	0	0	0	282.35291	8.458519	0	4.7314	0	5.6876111	45.861992	41.852516	13.232388	0	0	0	169.81564	99.978043	9.5986004	45.861992	0	13.232388	0	0	169.81564	47.540127	99.978043	35.529999	0.68703216	337.62207	504.35919	4.8800001	3.3892505	-184.20279	-1659.1685	-150.13055	-9.9869804	9.9869804	1.0387	125.86716	28.795427	-2.0806785	50.144733	0.013861173	-3.5353827	0.70176864	13.445361	0.92291349	32.76601	52.225414	2.9806333	-184.76553	-1629.8036	-87.161331	-10.37433	10.37433	0.79909998	0.69936556	5035.9644	3.8122625	3.3058448	-174.03632	-1633.1184	-143.2495	-10.24114	10.24114	0.91082001	551.49762	448.27182	103.22578	508.47098	43.026634	701.09711	161.54836	345.04605	539.54877	0.8128264	0.18717359	0.92198217	0.078017808	1.2712605	0.29292667	366.68393	0.96290666	0.13535251	3.3965387	1.528614	1.2495962	359.85938
0	o1c2CCC(C)(c3cc(oc3c2c2ccccc12)C)c1ccccc1OC	157.5	11	0.45454547	0.83333331	6	3.1590853	9.2593765	1580	54	20	49	62.219299	1.2697816	22	5	0.094339624	21	53	0	5	0.094339624	32	0	15.835111	14.610366	9.3680267	7.9391575	0	358.43698	27	0	24	0	0	0	0	3	0	0	31	18.595648	16.474327	13.11434	10.365992	0	0.41972107	5.9541965	156	1.4793098	1.775164	-1.775164	0.080578648	0.25887209	80.769913	61.851692	33.834076	0	0	0	0	66.422241	92.2771	0	0	0	0	7.5112681	0.97807992	0.48505095	0.021920068	0.021920068	0.51494902	0	335.15503	166.21062	7.5112681	7.5112681	176.45567	0	1.773	-1.774	1.773	-1.774	0.080654256	0.25930101	0.97807992	0.48505095	0.021920068	0.021920068	0.51494902	0	335.15503	166.21062	7.5112681	7.5112681	176.45567	0	0.080654256	0.25930101	18.992716	7.3562698	3.0563266	13.762498	5.2592187	2.1632507	2.6807401	59.315445	29.798553	10.639613	0	0	0	0	19	0	0	0	0	277.20294	49.803867	0	6.2619901	10.999887	0	0	0	17.268791	73.266968	0	174.83223	18.868406	71.895454	10.6422	19.014692	10.999887	0	22.51222	16.043571	196.52547	0	102.0359	35.509998	0.7033903	342.66629	509.58478	6.1529999	2.5413952	-187.92242	-1525.807	6.83249	-8.1149397	8.1149397	-0.26080999	76.451141	13.609068	-2.0173185	50.043175	0.11725069	-4.5461578	0.74584943	8.518877	0.41004199	3.4169192	52.060493	1.9449825	-188.35947	-1513.4269	-18.916439	-8.2684402	8.2684402	-0.43729001	0.91785955	5288.6055	3.8411756	1.937485	-176.10243	-1502.9435	-13.11748	-8.2313604	8.2313604	-0.36258	602.63489	417.86142	184.77348	588.33203	14.302869	740.86829	327.78818	233.08794	413.08014	0.69339067	0.30660933	0.97626609	0.023733888	1.2293817	0.54392493	376.39114	0.99838829	0.14797704	3.5528581	1.9366616	1.3667057	359.01562
0	O=C1C(CC(=O)Nc2ccc(C)cc2)C2CCC1(C)C2(C)C	157.5	11	0.45454547	0.83333331	6	3.280359	8.6021461	1081	38	6	47	62.258648	1.3246521	25	8	0.1632653	6	49	2	8	0.1632653	41	0	13.901918	12.585422	8.1639023	7.2556543	0	299.414	22	0	19	0	0	0	1	2	0	0	24	16.120956	13.413849	10.253856	8.2826586	0	0.46637034	5.5849624	124	1.5762752	1.4776087	-1.4776087	0.15289019	0.22070889	100.70859	17.061544	8.458519	8.6190128	12.949531	0	0	60.66011	82.96138	0	0	0	27.133842	0.13689101	0.87379479	0.53623438	0.085571505	0.12620521	0.46376562	0.040633701	278.46915	170.89223	27.270733	40.220264	147.7972	12.949531	1.482	-1.477	1.482	-1.477	0.15249662	0.22071767	0.87379479	0.53623438	0.085571505	0.12620521	0.46376562	0.040633701	278.46915	170.89223	27.270733	40.220264	147.7972	12.949531	0.15249662	0.22071767	16.84375	5.8171744	2.7055893	13.780475	4.710762	2.1747708	2.9507518	52.813824	29.906176	8.768878	2	0	0	1	16	27.133842	0	0	5.6825762	234.91888	28.107601	0	3.9650199	0	28.957146	47.724434	0	12.007167	0	0	70.572739	56.605217	136.06081	8.7534704	47.724434	0	8.8215923	3.185575	20.767498	127.17796	10.946395	133.30406	46.169998	0.68468493	318.68942	437.30185	2.924	4.6718283	-156.89888	-1194.7574	96.447227	-8.4316998	8.4316998	0.39657	250.27995	141.62572	-5.5065784	68.730637	0.10243174	-1.8941585	-0.84285611	30.734806	2.1531272	10.278113	74.167435	3.7305641	-157.30898	-1177.884	119.91017	-8.7723103	8.7723103	0.17631	0.68790895	4436.3506	3.8492568	4.7941308	-146.60609	-1175.1487	69.734352	-8.3816099	8.3816099	0.17662001	550.60034	357.58386	193.01648	503.83792	46.762428	529.93927	285.08533	164.5674	244.85397	0.64944363	0.3505564	0.91507012	0.084929891	0.96247542	0.51777178	339.38168	0.95009649	0.085199706	3.9047925	1.5458521	1.1397694	315.14062
0	O=C(O)C(=O)O.N1CC(C=C1c1ccccc1)c1ccccc1	157.5	10	0.80000001	4	2	3.0080731	7.982686	572	26	12	40	60.331604	1.5082902	17	5	0.12195122	12	41	3	5	0.12195122	26	0	12.346233	10.13531	7.0993142	5.6402993	1	311.33701	23	0	18	0	0	0	1	4	0	0	24	16.65649	11.949383	11.075387	7.857738	0	0.43892586	5.5849624	110	0.0000000129	2.1354671	-2.1354671	0.16680017	0.15147226	32.688034	46.919247	8.6190128	0	20.648346	0	29.416998	4.4170794	134.80394	0	0	0	27.270733	15.535081	0.7100662	0.5682683	0.13363516	0.28993383	0.4317317	0.15629865	227.44731	182.02684	42.805813	92.871155	138.29164	50.065342	2.1359999	-2.1329999	2.1359999	-2.1329999	0.16666667	0.15142991	0.7100662	0.5682683	0.13363516	0.28993383	0.4317317	0.15629865	227.44731	182.02684	42.805813	92.871155	138.29164	50.065342	0.16666667	0.15142991	19.326389	10.095734	6.4280496	13.69772	7.0336494	4.4202514	4.188911	47.323483	21.160519	8.8025026	4	0	0	5	15	0	0	0	5.6825762	200.81857	36.11655	54.267685	2.5701001	18.01075	15.490929	47.724434	69.21003	6.37115	0	4.4107962	196.83177	0	0	8.6876297	47.724434	0	68.781204	10.781946	2.7567475	194.07503	33.930508	0	86.629997	0.74091446	320.31848	420.20639	3.191	1.1223712	-174.59372	-1100.849	-91.812523	-8.02178	8.02178	-0.91442001	72.289894	20.966539	2.5379503	40.817608	0.014245399	-2.3158097	-0.40518877	4.2236733	3.3798671	6.6730127	38.279659	0.86487341	-175.04628	-1095.1113	-96.603653	-8.2262096	8.2262096	-0.71912998	0.069571115	7565.4824	4.9295011	1.0497857	-161.78563	-1080.1237	-103.32201	-7.9593902	7.9593902	-0.75475001	600.52844	336.06348	264.46494	430.04474	170.48369	717.8316	564.1037	71.598564	153.72792	0.55961299	0.44038704	0.71611053	0.28388944	1.1953332	0.93934554	353.04916	1.0235561	0.055403732	4.5561829	1.4232779	1.0724342	304.17188
0	O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=CC(=O)c1ccccc1	157.5	15	0.46666667	0.875	8	3.6798909	8.8238993	1600	33	17	37	55.933434	1.5117145	13	5	0.12820514	17	39	3	6	0.15384616	19	0	12.58576	10.505553	7.2545457	6.0534182	1	319.31598	24	0	19	0	0	0	1	4	0	0	26	16.940947	12.656489	11.63103	8.7491493	0	0.43739632	5.7004399	122	1.3540617	1.6921909	-1.6921909	0.16024397	0.26913676	28.926888	59.47805	16.917038	8.458519	0	6.6995511	0	73.529427	61.274521	0	0	0	47.497971	2.503756	0.81426817	0.60535312	0.16378665	0.18573183	0.39464685	0.021945184	248.58444	184.80566	50.001724	56.701275	120.48005	6.6995511	1.696	-1.692	1.696	-1.692	0.15978773	0.26891252	0.81426817	0.60535312	0.16378665	0.18573183	0.39464685	0.021945184	248.58444	184.80566	50.001724	56.701275	120.48005	6.6995511	0.15978773	0.26891252	18.781065	9.087347	5.25	12.152913	5.7576747	3.2760882	2.9155216	46.416309	18.34169	9.0276041	1	0	0	0	16	13.566921	0	0	0	213.95554	68.509911	0	4.7508998	0	12.773228	0	50.935009	32.496613	9.5073462	0	220.35262	17.643185	2.7567475	9.0604897	40.455177	0	50.935009	8.6343956	11.391144	211.71822	23.330795	0	76.029999	0.76211047	305.28571	418.98914	4.5539999	3.1459243	-177.52394	-1113.0312	47.258492	-9.1268101	9.1268101	-1.6720001	63.403942	10.437293	-3.2774913	41.795567	0.021662131	-10.221362	1.0110109	3.9715271	0.22796258	6.166883	45.073055	3.069042	-177.88269	-1103.6978	38.056782	-9.1128998	9.1128998	-1.37974	1.0116949	7524.4639	4.8543096	3.3320692	-164.03426	-1090.7173	22.46335	-9.2204103	9.2204103	-1.71334	577.52606	295.28314	282.24292	455.23431	122.29176	500.80023	477.55502	13.040235	23.245209	0.51128972	0.48871025	0.7882489	0.21175107	0.86714739	0.82689774	334.43622	1.039694	0.026708422	4.4000845	1.9325355	0.71909314	307.125
0	Brc1cc2c(oc(CCC(=NO)C)c2c2oc(C)cc2)c(Br)c1	157.5	10	0.5	1	5	3.1304693	8.7834005	1139	35	14	38	64.576134	1.6993718	15	7	0.175	15	40	1	8	0.2	24	0	15.86246	10.223615	8.7265549	5.522491	1	441.11899	23	2	17	0	0	0	1	3	0	0	25	16.560114	11.438793	10.990402	7.0873537	0	0.45137304	5.643856	122	1.7419493	1.5637269	-1.5637269	0.15770736	0.29407459	62.515472	21.522291	33.834076	0	10.324173	0	0	138.84113	43.624847	10.885262	0	0	11.166143	5.0075121	0.92153925	0.62040842	0.047890596	0.078460731	0.37959158	0.030570131	311.22308	209.5249	16.173656	26.497828	128.19601	10.324173	1.566	-1.562	1.566	-1.562	0.15772669	0.29449424	0.92153925	0.62040842	0.047890596	0.078460731	0.37959158	0.030570131	311.22308	209.5249	16.173656	26.497828	128.19601	10.324173	0.15772669	0.29449424	17.811199	7.4861112	3.8194444	16.320129	6.8308964	3.4741838	4.8470049	49.527897	22.810104	9.6820793	2	0	0	1	14	10.885262	0	0	0	249.83907	45.541142	16.965525	6.4554901	0	2.7567475	25.604103	0	10.897642	57.282959	0	92.726517	18.868406	158.56021	9.9559803	19.014692	19.399862	25.604103	10.897642	22.15378	108.30955	2.7567475	158.56021	58.869999	0.98412323	337.72092	448.23553	4.8460002	2.839458	-184.47867	-1208.7706	18.303419	-8.6196203	8.6196203	-0.80193001	30.395323	5.0841427	-3.1454854	19.515423	0.1183008	-4.8549032	0.16834997	1.7900647	0.19897757	3.7190425	22.660908	2.3014238	-184.41641	-1203.964	-29.55534	-8.7082596	8.7082596	-0.88821	1.0666112	7812.6694	4.208447	2.3683696	-173.11522	-1191.2095	9.6992502	-8.7049599	8.7049599	-0.80487001	596.44397	272.96588	323.47809	540.33398	56.109993	427.46457	505.2728	50.512226	77.808235	0.45765552	0.54234451	0.90592581	0.094074205	0.71668851	0.8471421	374.69867	1.3336931	0.037732616	3.2075825	2.3446429	0.62306923	330.75
0	S1C(=NC(=O)C)N(N=C1C(=O)C)c1ccc(F)cc1	157.5	9	0.44444445	0.80000001	5	3.0048306	8.2153378	703	26	6	29	57.88773	1.9961287	10	5	0.16666667	6	30	4	6	0.2	20	0	11.070248	7.309401	6.2113767	3.0713673	0	279.29498	19	0	12	0	1	0	3	2	0	1	20	13.991199	8.2925291	8.9692345	4.121027	0	0.5023343	5.321928	96	1.9932832	1.4556386	-1.4556386	0.16864391	0.19929823	63.087669	23.761095	9.0208454	30.300756	12.949531	0	0	68.780235	0	0	15.103616	11.908636	27.133842	0	0.80159223	0.4691017	0.1489908	0.19840777	0.53089833	0.04941697	210.05421	122.92632	39.042477	51.992008	139.1199	12.949531	1.4579999	-1.4529999	1.4579999	-1.4529999	0.16803841	0.19958706	0.80159223	0.4691017	0.1489908	0.19840777	0.53089833	0.04941697	210.05421	122.92632	39.042477	51.992008	139.1199	12.949531	0.16803841	0.19958706	15.39	6.6352043	3.9861591	11.164802	4.7199602	2.7922122	2.7735484	36.14893	19.631069	7.1230154	4	0	0	0	9	42.237457	0	0	0	162.74098	49.949841	0	2.2272	3.0017917	12.76138	47.724434	0	0	33.448536	0	79.693756	0	116.58843	7.335	47.724434	48.408649	3.0017917	0	11.877766	70.572739	12.76138	98.871574	62.099998	0.85824329	262.04623	325.42636	3.4260001	0.58779758	-156.63899	-889.15485	2.0934999	-9.0467701	9.0467701	-0.89929003	51.258488	19.248957	-3.8793736	23.576214	0.15073231	-1.0936257	-1.8989732	4.3518291	0.39633179	5.8297272	27.455587	1.5947021	-158.19765	-892.90857	-42.656429	-9.28654	9.28654	-0.63844001	0.19632439	3316.5415	3.4459672	1.1850275	-141.97011	-862.12567	-19.50721	-9.0042696	9.0042696	-1.37953	485.52484	277.45349	208.07133	372.28308	113.24178	404.52722	302.32767	69.382164	102.19955	0.57145071	0.42854932	0.76676422	0.23323579	0.83317512	0.62268215	272.66977	1.1800938	0.060858674	2.7899699	2.4749622	0.68827301	236.67188
0	O=C(Oc1ccc(cc1)C=CC(=O)c1ccccc1)C=Cc1ccccc1	157.5	18	0.5	1	9	3.9409046	9.1539125	2404	35	18	45	57.28075	1.2729056	18	7	0.14893617	18	47	4	9	0.19148937	25	0	14.61705	13.392304	8.5305986	7.7141018	1	354.405	27	0	24	0	0	0	0	3	0	0	29	18.89913	16.192024	13.20351	11.232313	0	0.40063059	5.8579812	132	1.2482111	1.7287898	-1.7287898	0.16864993	0.16617453	14.463444	85.235466	0	8.458519	0	14.708499	0	53.436695	159.31375	0	0	0	29.637598	0	0.87858832	0.66361505	0.08114244	0.12141167	0.33638492	0.040269237	320.90787	242.38805	29.637598	44.346096	122.86593	14.708499	1.728	-1.73	1.728	-1.73	0.16898148	0.16589595	0.87858832	0.66361505	0.08114244	0.12141167	0.33638492	0.040269237	320.90787	242.38805	29.637598	44.346096	122.86593	14.708499	0.16898148	0.16589595	21.702734	11.869978	7.7355371	14.220612	7.6390944	4.9118991	4.0234294	56.648273	23.509726	10.783862	2	0	0	0	21	27.133842	0	0	0	291.17853	34.129295	0	5.2014999	10.999887	13.433075	23.862217	0	33.418941	0	0	282.29095	35.286369	5.2434282	10.73595	47.724434	10.999887	0	14.800153	0	282.29095	48.719444	0	43.369999	0.69956398	365.25397	506.6084	6.3039999	4.8017521	-185.55421	-1250.7856	6.5862198	-9.2631798	9.2631798	-0.72591001	88.542923	11.448365	-1.5938208	58.849468	0.075938508	-3.5077918	1.0444264	4.7191124	0.27708063	12.405616	60.443287	4.6238074	-185.86412	-1236.9426	1.3561	-9.1313105	9.1313105	-0.67957002	0.58205956	12539.768	5.9483271	4.4601293	-173.41467	-1229.8505	1.89052	-9.3511696	9.3511696	-0.78276002	687.57697	350.70224	336.87473	623.33679	64.240173	606.01349	582.79327	13.827511	23.22019	0.51005524	0.48994476	0.9065702	0.093429796	0.88137549	0.84760445	394.3085	0.97682685	0.018816378	6.1220999	1.4635072	0.83978558	362.8125
0	O=C(O)C(=Cc1ccccc1)Cc1ccccc1	157.5	10	0.5	1	5	3.0781927	8.0429192	647	22	12	32	40.697033	1.2717823	14	5	0.15151516	12	33	2	6	0.18181819	19	0	9.9134216	9.0579596	5.783555	5.3558245	0	238.286	18	0	16	0	0	0	0	2	0	0	19	12.794683	10.794683	8.7540197	7.5993195	0	0.52150291	5.2479277	86	1.7948213	1.2948904	-1.2948904	0.22206438	0.25308588	19.440624	46.919247	0	0	10.324173	14.708499	0	16.671984	122.54904	0	0	0	13.566921	7.7675405	0.81596547	0.63725638	0.084678024	0.18403451	0.36274365	0.099356495	205.58089	160.55548	21.334461	46.367134	91.39254	25.032671	1.296	-1.295	1.296	-1.295	0.22222222	0.25328186	0.81596547	0.63725638	0.084678024	0.18403451	0.36274365	0.099356495	205.58089	160.55548	21.334461	46.367134	91.39254	25.032671	0.22222222	0.25328186	14.409972	7.5555553	4.8979592	9.7397804	4.9769053	3.1650367	2.6929979	39.099102	16.262897	7.2964168	2	0	0	2	15	0	0	0	0	196.32756	14.708499	27.133842	3.39727	0	7.7454643	23.862217	25.385227	6.37115	22.05398	0	176.43184	17.643185	0	7.2200799	23.862217	0	25.385227	9.5567245	0	195.30025	25.388649	0	37.299999	0.68996435	251.94803	345.35986	4.0209999	4.5784354	-124.94064	-777.70532	-24.057421	-9.5643997	9.5643997	-0.083839998	50.126732	2.5388665	-0.69305527	33.181004	0.013344907	-4.8113832	0.27359694	3.0021732	0.1956802	11.117749	33.874058	4.4359822	-125.18604	-770.67084	-24.65852	-9.4221497	9.4221497	-0.18442	0.65000051	2387.9336	3.1656425	4.344902	-116.99263	-764.80316	-26.96767	-9.6875896	9.6875896	-0.16233	464.61572	253.91963	210.69609	381.38269	83.233017	329.07983	272.85144	43.223537	56.228401	0.54651535	0.45348462	0.82085621	0.17914379	0.7082839	0.58726263	277.02869	0.95895767	0.13163465	2.714947	1.8813611	0.98502314	248.48438
0	[Cl+3]([O-])([O-])([O-])O.[Cl+3]([O-])([O-])([O-])O.N1c2ccccc2CCC1CCc1ccc(N(C)C)cc1	157.5	13	0.92307693	12	1	3.4143772	8.5316133	1108	30	12	57	101.55267	1.7816259	26	8	0.14035088	12	57	0	8	0.14035088	45	0	18.583496	12.02458	11.620675	6.1723208	0	481.32898	31	0	19	2	0	0	2	8	0	0	31	23.65649	13.372033	14.220346	7.9158163	0	0.3451173	5.9541965	148	0.0000000188	1.694492	-1.694492	0.078742012	0.16805804	80.525856	34.123089	58.748859	0	0	0	0	219.6279	61.274521	0	20.789064	0	0.13689101	0	0.99971193	0.63512576	0.000288054	0.000288054	0.36487427	0	475.08929	301.82837	0.13689101	0.13689101	173.3978	0	1.687	-1.6950001	1.687	-1.6950001	0.078838177	0.16814159	0.99971193	0.63512576	0.000288054	0.000288054	0.36487427	0	475.08929	301.82837	0.13689101	0.13689101	173.3978	0	0.078838177	0.16814159	29.032259	13.645214	15.463511	27.210028	12.760201	14.436958	11.200174	63.752617	40.171383	11.342422	8	0	2	3	19	97.163475	0	29.481501	5.6825762	298.099	13.399102	32.387825	2.2852399	50.624241	18.01075	155.07338	0	6.37115	103.53119	0	141.14548	37.736813	5.513495	9.9820299	151.0914	47.499924	3.1243138	10.353119	23.524246	216.61909	0	65.794373	158.14999	0.85809177	475.22617	560.9295	6.3649998	5.825182	-281.05945	-1982.2009	482.68686	-8.2728701	8.2728701	-4.2574902	68.514206	15.450145	-1.8305442	44.624821	0.027734257	-0.74960399	0.84573311	4.8079696	3.417973	2.7578027	46.455364	2.1541152	-280.11945	-1879.0936	603.78937	-8.2632799	8.2632799	-2.94433	0.27428702	19856.479	6.4228845	10.472474	-257.91125	-1979.9203	-33.296612	-8.6012201	8.6012201	-6.1989102	777.44305	399.84583	377.59723	775.8634	1.579676	674.53992	640.02728	22.248625	34.512653	0.51430887	0.48569116	0.99796814	0.002031887	0.86763901	0.82324648	493.59317	1.1798635	0.037599973	5.840313	1.5565641	1.1324782	407.95312
0	Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1cccc(C)c1)C#N	157.5	14	0.5	1	7	3.5718751	8.8478966	1518	33	17	37	61.585407	1.6644704	13	6	0.15384616	17	39	1	7	0.17948718	20	1	14.396432	10.196153	8.4358692	5.1814094	0	352.849	24	0	18	1	0	0	4	0	0	1	26	16.940947	12.112519	11.652199	7.3264999	0	0.43739632	5.7004399	122	1.4293731	1.4562769	-1.4562769	0.12444959	0.17630768	24.015455	53.763638	20.299505	35.079182	0	0	0	72.184372	92.832527	0	31.038883	0	5.6825762	0	0.98303181	0.60239083	0.016968174	0.016968174	0.39760917	0	329.21356	201.73836	5.6825762	5.6825762	133.15778	0	1.456	-1.457	1.456	-1.457	0.12431318	0.17638984	0.98303181	0.59579611	0.016968174	0.016968174	0.40420389	0	329.21356	199.52982	5.6825762	5.6825762	135.36632	0	0.12431318	0.17638984	18.781065	9.087347	5.25	14.162863	6.7623129	3.8694966	3.9905715	49.828308	19.551691	9.976181	3	0	0	1	16	32.846104	0	0	9.4210396	252.23985	28.774267	0	5.1380038	0	37.430504	0	47.661102	4.115149	16.663008	0	166.40442	0	106.50909	9.9851704	0	64.507896	0	20.716896	30.087906	156.96149	2.7567475	103.75235	61.07	0.79409736	334.89615	444.33972	4.7140002	5.3142457	-168.07933	-1084.1122	158.73177	-8.5562801	8.5562801	-1.06619	65.47274	12.8139	1.0506301	44.733341	0.000124368	-3.4658055	0.59059834	3.6529243	0.57990432	3.6818521	43.682709	4.6282406	-168.84903	-1082.2944	136.5504	-8.9093504	8.9093504	-1.2927901	0.77797747	9197.8418	5.1056204	3.752821	-150.94705	-1053.2854	155.88789	-8.7961502	8.7961502	-1.4633501	612.13971	301.90314	304.64395	607.70264	4.4370804	439.57098	443.86624	2.7408035	4.2952538	0.49319318	0.49767062	0.99275154	0.007248477	0.71808928	0.72510606	360.71155	1.0654558	0.001589954	5.210783	1.5850986	0.20777591	331.17188
0	S(C)c1[nH0][nH0](c(N)c1C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1	157.5	13	0.46153846	0.85714287	7	3.4103746	8.8714609	1385	39	11	38	73.205666	1.9264649	14	10	0.25641027	11	39	3	10	0.25641027	25	0	13.701486	8.5165081	8.0148897	3.5284741	0	350.35498	24	0	14	0	0	0	4	5	0	1	25	17.853006	9.5769854	11.400285	4.6734333	0	0.42571631	5.643856	120	1.9890859	2.2225232	-2.2225232	0.13475603	0.14018598	52.310665	44.571644	39.31274	0	0	34.357582	0	63.981224	0	19.760618	9.4210396	0	67.716011	2.503756	0.6868335	0.48926443	0.21027957	0.31316653	0.51073557	0.10288695	229.35793	163.38264	70.219765	104.57735	170.55263	34.357582	2.22	-2.2219999	2.22	-2.2219999	0.13468468	0.14041404	0.6868335	0.48926443	0.21027957	0.31316653	0.51073557	0.10288695	229.35793	163.38264	70.219765	104.57735	170.55263	34.357582	0.13468468	0.14041404	20.313601	9.087347	4.6011772	15.632656	6.9078798	3.4667938	4.4995213	45.285103	23.992899	8.726757	3	0	0	1	11	36.554882	0	0	17.742489	174.29114	90.658562	0	1.7326	32.897186	38.529442	10.999887	71.861267	54.095581	32.81308	0	70.572739	0	70.630226	8.7202797	65.809937	18.439579	52.056915	6.37115	5.0846677	103.46992	33.930508	97.236732	133.03	0.86502355	333.93527	405.02365	2.77	4.1632223	-199.66893	-1309.4525	-20.414631	-8.64079	8.64079	-1.65977	52.40987	9.8203688	-3.0580966	36.391014	0.020074103	-7.2120109	1.7181644	3.2902033	0.76914608	1.1700459	39.449112	4.3405943	-201.71391	-1299.5735	-35.967869	-9.5182104	9.5182104	-1.7002701	1.0207497	6341.8354	4.2545471	4.0750308	-180.98737	-1276.3882	-47.135422	-9.0247202	9.0247202	-1.83698	567.42651	336.21338	231.21312	412.21533	155.21117	746.39374	513.75555	105.00027	232.63818	0.59252322	0.40747675	0.72646475	0.27353528	1.3154016	0.90541339	342.84668	1.1846949	0.031922266	4.1102133	1.8464146	0.73436373	295.73438
0	O=[N+]([O-])c1cc(CCOC(=O)c2ccccc2)c([N+](=O)[O-])cc1CCOC(=O)c1ccccc1	157.5	19	0.47368422	0.89999998	10	3.9548724	9.8709764	3997	51	18	54	88.286263	1.6349308	20	12	0.21428572	18	56	4	12	0.21428572	34	0	17.917044	13.75663	10.254532	7.6831746	0	464.42999	34	0	24	0	0	0	2	8	0	0	36	24.501425	15.93251	16.363081	10.415816	0	0.33644459	6.1699252	168	1.4797548	2.7369654	-2.7369654	0.1073519	0.11366742	67.808136	106.20483	0	0	0	42.816101	0	49.019615	73.529427	0	0	0	94.995941	5.0075121	0.67495322	0.50651306	0.22760047	0.32504675	0.49348697	0.097446285	296.56201	222.55249	100.00345	142.81955	216.82907	42.816101	2.74	-2.7360001	2.74	-2.7360001	0.10729927	0.11366959	0.67495322	0.50651306	0.22760047	0.32504675	0.49348697	0.097446285	296.56201	222.55249	100.00345	142.81955	216.82907	42.816101	0.10729927	0.11366959	28.569445	14.666667	8.8177776	20.234215	10.270559	6.1257	6.1122561	64.191856	30.12414	12.162036	2	0	0	0	22	27.133842	0	0	0	282.32611	115.68571	0	4.30194	0	29.662161	21.999775	143.72253	60.466732	37.736813	0	211.71822	0	5.513495	12.06078	83.895439	0	101.87002	12.7423	5.513495	249.45502	57.343445	0	144.24001	0.80507594	439.38156	576.87726	5.48	2.8806014	-273.98132	-2045.625	-82.055183	-10.14599	10.14599	-1.63195	101.43562	15.010818	-3.1262138	66.882584	0.076238193	-7.5957217	2.3110631	6.1508074	0.54184628	11.004106	70.008797	3.1447282	-274.65033	-2023.8314	-43.464439	-9.8408804	9.8408804	-1.83059	0.34830534	16660.203	5.9893546	2.9734268	-252.31914	-2008.2853	-96.511612	-10.20326	10.20326	-1.77386	769.57959	400.08698	369.49265	549.07123	220.50838	1096.2383	1010.9318	30.594351	85.306496	0.51987731	0.48012269	0.71346903	0.28653094	1.4244639	1.3136157	468.23264	1.1086315	0.008986708	6.2316689	1.619042	0.59075129	418.92188
0	Nc1cccc2c(N)cccc12	158	5	0.40000001	0.66666669	3	2.2133	6.8933167	176	18	10	22	29.668934	1.3485879	10	2	0.086956523	11	23	0	2	0.086956523	12	0	6.6188021	5.4641018	3.8153841	3.2380338	0	158.20399	12	0	10	0	0	0	2	0	0	0	13	8.552042	6.5520415	5.7876935	4.6329932	0	0.68129086	4.7004399	62	2.0895414	0.91473204	-0.91473204	0.13549045	0.329896	17.816181	25.592316	34.476051	0	0	0	0	24.509808	49.019615	0	0	0	0	13.302238	0.91924149	0.52715915	0.080758527	0.080758527	0.47284082	0	151.41397	86.831665	13.302238	13.302238	77.884552	0	0.91399997	-0.91600001	0.91399997	-0.91600001	0.1356674	0.32969433	0.91924149	0.52715915	0.080758527	0.080758527	0.47284082	0	151.41397	86.831665	13.302238	13.302238	77.884552	0	0.1356674	0.32969433	8.5917158	3.3950617	1.5625	5.9571776	2.2660277	1.0118282	1.1249275	26.46793	9.6120701	4.9005094	0	0	0	2	8	0	0	0	35.484978	99.268044	13.399102	0	2.0042	65.794373	0	0	0	0	0	0	111.00504	0	5.513495	5.2772799	0	0	0	0	10.659424	171.65349	0	0	52.040001	0.68715668	164.71622	230.22987	1.78	0.049132474	-79.428619	-423.27975	40.65205	-7.7746801	7.7746801	-0.094400004	59.870922	9.8244343	-0.097829543	30.214907	0.0000816	-1.0682652	-0.15823366	4.909605	0.034907565	15.080129	30.312737	0.037775654	-79.518097	-421.16113	45.267059	-8.0853596	8.0853596	-0.37182999	0.0000744	885.83783	2.3662922	0.06700746	-72.117851	-411.54285	38.644039	-7.9935398	7.9935398	-0.34891999	346.13599	223.1497	122.98629	325.82635	20.309643	203.95883	112.65544	100.16342	91.303391	0.64468795	0.35531205	0.94132465	0.058675326	0.58924478	0.32546583	183.86234	0.93516725	0.0000000694	2.2449589	1.8088104	0.000591518	169.17188
0	Brc1ccc(cc1)C1C=2C(=O)Oc3ccccc3C=2OC(NC(=O)CCl)=C1C(=O)OCC	158	11	0.45454547	0.83333331	6	3.2332788	9.78057	2530	58	12	49	86.082214	1.7567799	17	8	0.15384616	12	52	5	8	0.15384616	35	0	19.157711	13.110366	11.030835	6.8254032	1	518.74701	32	1	23	1	0	0	1	6	0	0	35	22.827698	14.999271	15.439091	9.0648451	0	0.3597711	6.129283	170	1.7012198	2.6214793	-2.6214793	0.11375741	0.11894847	21.522291	79.01152	19.471039	21.568544	12.949531	29.416998	0	69.97583	92.644463	29.581947	0	0	45.708275	2.6406472	0.78629601	0.56668133	0.11389855	0.21370402	0.4333187	0.099805459	333.77563	240.55116	48.348923	90.715454	183.93993	42.366531	2.6229999	-2.6199999	2.6229999	-2.6199999	0.11361037	0.11908397	0.78629601	0.56668133	0.11389855	0.21370402	0.4333187	0.099805459	333.77563	240.55116	48.348923	90.715454	183.93993	42.366531	0.11361037	0.11908397	25.103674	11.16	5.3265305	20.776152	9.1768026	4.3600898	5.9580827	62.957481	29.576519	12.222721	3	0	0	1	19	40.700764	0	0	5.6825762	282.55627	79.74437	0	4.0962	29.010639	20.749712	93.586426	40.109695	6.37115	11.185751	4.4107962	149.444	0	123.67218	12.02107	93.586426	10.999887	18.01075	27.211124	8.2985325	141.14548	60.859409	118.42875	90.93	0.91052902	424.49109	569.72046	4.7080002	4.0663748	-261.6394	-2062.76	-135.65726	-9.4007797	9.4007797	-1.23441	80.95929	18.280666	-6.7971091	58.551254	0.020755898	-7.0696573	0.81767166	5.3464923	1.5112994	-2.0575485	65.348366	4.0728722	-261.1304	-2043.6467	-153.73766	-9.3683996	9.3683996	-1.27768	0.49190885	10425.142	4.4829426	3.3421576	-241.97058	-2031.3632	-147.39008	-9.35427	9.35427	-1.24019	708.03943	344.54446	363.49496	600.68188	107.35755	903.74011	952.35681	18.950512	48.616707	0.48661762	0.51338238	0.84837347	0.15162653	1.2763981	1.3450619	451.27942	1.2508876	0.1836984	3.3214455	2.5547924	1.4235733	414.70312
0	Nc1ccc(c(N)c1)c1ccc(N)cc1N	158	9	0.44444445	0.80000001	5	2.8279092	7.7031384	426	24	12	30	42.884197	1.4294733	14	5	0.16129032	12	31	0	5	0.16129032	19	0	8.7735023	6.4641018	4.8807683	3.7260678	0	214.272	16	0	12	0	0	0	4	0	0	0	17	11.706742	7.7067423	7.5753875	5.2659864	0	0.56510133	5.0874629	82	1.977281	1.4486185	-1.4486185	0.085556	0.20862219	31.215284	25.592316	68.952103	0	0	0	0	49.019615	24.509808	0	0	0	0	26.604477	0.88222563	0.44327906	0.11777437	0.11777437	0.55672097	0	199.28912	100.1339	26.604477	26.604477	125.7597	0	1.446	-1.448	1.446	-1.448	0.085753806	0.20856354	0.88222563	0.44327906	0.11777437	0.11777437	0.55672097	0	199.28912	100.1339	26.604477	26.604477	125.7597	0	0.085753806	0.20856354	12.456747	5.1041665	2.8311112	9.0254297	3.6109173	1.9670902	2.03688	34.855103	12.664898	6.2791972	0	0	0	4	8	0	0	0	70.969955	99.268044	26.798204	0	1.6824	131.58875	0	0	0	0	0	0	112.23026	0	11.02699	6.9527602	0	0	0	0	17.39814	237.44786	0	0	104.08	0.70826876	225.8936	302.52921	1.248	1.647227	-110.896	-676.12732	41.43726	-8.0979795	8.0979795	0.68862998	90.244453	16.940657	-1.3378356	31.83399	0.001559021	0.23344895	-0.84598672	4.1404538	0.11165579	38.173779	33.171825	2.4605303	-111.05257	-672.18372	50.171951	-8.5162497	8.5162497	0.20541	0.060350344	2055.5083	3.0972545	1.624162	-99.157272	-657.09717	40.799149	-8.2775202	8.2775202	0.38350999	434.4339	311.90262	122.53127	394.75528	39.678619	451.0112	177.42526	189.37137	273.58594	0.71795189	0.28204811	0.9086659	0.091334075	1.0381584	0.40840566	248.49706	1.0037628	0.14307071	3.1020393	1.2441779	1.1733367	213.46875
0	[Hg](c1c(C)c(C)cc(C)c1C)C(=O)C	158	6	0.5	1	3	2.4958985	7.3422608	286	21	6	30	40.187168	1.3395723	16	7	0.23333333	6	30	1	7	0.23333333	23	0	15.190435	8.5773506	10.486311	4.0773501	1	376.85098	14	0	12	0	0	0	0	1	0	0	14	10.878315	9.1712084	6.430428	5.036581	0	0.59167278	4.8073549	68	2.6950991	0.84930897	-0.84930897	0.33769172	0.36880466	63.980789	21.142925	0	0	0	19.004839	0	98.155464	27.299543	0	0	0	0	13.566921	0.86604279	0.57175261	0.055796396	0.13395721	0.42824736	0.078160815	210.57872	139.02193	13.566921	32.571762	104.12856	19.004839	0.85100001	-0.84600002	0.85100001	-0.84600002	0.33725029	0.36997637	0.86604279	0.57175261	0.055796396	0.13395721	0.42824736	0.078160815	210.57872	139.02193	13.566921	32.571762	104.12856	19.004839	0.33725029	0.36997637	12.071428	4.6799998	2.75	13.249949	5.1753025	3.0583475	4.8980355	38.290688	26.329311	7.0477815	1	0	0	0	11	13.566921	0	0	0	182.31245	35.882378	0	2.99018	0	14.437132	41.312099	0	12.7423	0	0	29.578279	0	166.63008	5.5567999	41.312099	0	0	12.7423	11.935096	17.643185	14.437132	166.63008	17.07	1.2685491	243.15048	297.07248	2.744	2.8896756	-91.27121	-507.66019	19.34927	-8.8075304	8.8075304	-0.38589999	24.566244	2.0168674	-0.30107528	19.944372	0.0000776	-4.0229611	0.12860686	2.4963083	1.3408306	-0.019988274	20.245447	2.6244237	-91.493126	-505.35535	36.938171	-9.0666504	9.0666504	-0.00217	0.53145391	2203.269	2.417959	2.5806513	-86.325798	-500.1955	-5.94593	-8.7939196	8.7939196	-0.049529999	445.01999	265.10574	179.91425	403.79059	41.229412	225.605	152.20746	85.19149	73.39753	0.59571648	0.40428352	0.90735382	0.092646204	0.50695473	0.34202385	253.49998	1.704726	0.032430295	2.8748562	2.1027696	0.51771599	221.0625
0	[Hg](OC)c1c(C)c(C)cc(C)c1C	158	6	0.5	1	3	2.4201393	7.1247315	232	20	6	29	38.827702	1.3388863	16	7	0.24137931	6	29	0	7	0.24137931	23	0	14.690435	8.0773506	9.6211309	3.5773504	1	364.84	13	0	11	0	0	0	0	1	0	0	13	10.008072	8.5938578	6.0745859	4.4592309	0	0.6193822	4.7004399	62	2.6689525	0.91636276	-0.91636276	0.37976059	0.47065276	76.182289	17.061544	0	0	0	0	21.997108	79.407791	27.299543	0	0	0	0	10.901927	0.8587116	0.50508553	0.046819486	0.14128841	0.4949145	0.094468921	199.95117	117.60926	10.901927	32.899036	115.24094	21.997108	0.92000002	-0.91500002	0.92000002	-0.91500002	0.37826088	0.47103825	0.8587116	0.50508553	0.046819486	0.14128841	0.4949145	0.094468921	199.95117	117.60926	10.901927	32.899036	115.24094	21.997108	0.37826088	0.47103825	11.076923	4.4814816	2.2684309	13.135349	5.3925891	2.7632554	5.4487343	36.530689	27.287312	6.7149038	1	0	0	0	11	10.901927	0	0	0	188.56244	21.997108	0	3.00508	0	0	39.34623	0	12.7423	35.383869	0	29.578279	0	133.30406	5.1896	39.34623	0	0	12.7423	11.935096	17.643185	0	168.68793	9.2299995	1.304536	232.8502	279.67032	2.9089999	2.9168861	-85.72316	-472.76593	12.78049	-8.9386301	8.9386301	-0.56775999	24.101744	1.0929821	1.2621859	20.929825	0.016665278	-3.8197947	0.098614112	2.4138916	0.035438616	-0.45023504	19.667639	2.2515826	-85.955841	-466.47943	31.91555	-9.1409798	9.1409798	-0.12237	0.39175928	1943.4871	2.3080204	1.6682892	-81.182365	-464.51395	-6.6294699	-8.8323002	8.8323002	-0.28731999	422.72824	281.43625	141.29199	393.86081	28.867447	258.92136	129.28218	140.14426	129.63918	0.66576165	0.33423835	0.93171155	0.068288431	0.61250073	0.30582809	241.08456	1.7721432	0.04989396	2.6330879	2.1068549	0.58815163	205.875
0	O=C1OC(O)c2c1c(C)ccc2C	158	5	0.40000001	0.66666669	3	2.197238	7.1434827	212	21	6	23	32.848476	1.4281946	10	3	0.125	6	24	1	3	0.125	17	0	7.4957609	6.2320509	4.1015081	3.1993587	0	178.187	13	0	10	0	0	0	0	3	0	0	14	9.5854216	6.878315	6.1090608	4.1378636	0	0.64772749	4.8073549	70	2.2199275	1.1719345	-1.1719345	0.25341129	0.30966336	27.800856	15.004698	0	11.154908	10.324173	14.708499	0	41.912434	24.509808	0	0	0	16.070677	7.7675405	0.71125644	0.53328532	0.1408432	0.28874359	0.46671465	0.14790039	120.38271	90.26046	23.838217	48.870888	78.993134	25.032671	1.174	-1.1720001	1.174	-1.1720001	0.25298128	0.30972695	0.71125644	0.53328532	0.1408432	0.28874359	0.46671465	0.14790039	120.38271	90.26046	23.838217	48.870888	78.993134	25.032671	0.25298128	0.30972695	9.5510206	3.2925169	1.4268727	7.2521281	2.4367299	1.0331333	1.3593444	26.673929	13.80607	4.7626376	2	0	0	1	9	13.566921	0	0	0	113.97655	17.212255	13.566921	1.56024	25.385227	7.7454643	10.999887	0	36.604515	0	0	35.286369	8.5265026	66.652031	4.6402302	34.862103	25.385227	0	21.268803	0	35.286369	7.7454643	66.652031	46.529999	0.76457709	169.25359	233.05301	1.761	4.421988	-103.18482	-536.38251	-106.96927	-9.6964197	9.6964197	-0.59362	28.089954	10.939103	-1.1045372	17.164482	0.012240347	-3.6082788	0.067988396	1.62536	0.19708377	-1.7192185	18.269018	4.3335514	-103.51373	-534.07245	-114.60419	-9.8011599	9.8011599	-0.75476998	0.67036581	1018.8992	2.3912644	3.8954642	-96.285622	-526.2655	-113.0112	-9.7283401	9.7283401	-0.63441998	358.43201	216.6994	141.7326	250.63123	107.80079	254.40511	166.11061	74.966805	88.294495	0.60457605	0.39542395	0.69924343	0.30075657	0.70977229	0.46343687	194.57137	1.0506696	0.053544637	2.2221913	1.7143958	0.51420873	169.59375
0	O=C(Oc1ccc(cc1)C=CC(=O)c1ccccc1)C=Cc1ccc(OC)cc1	158	20	0.5	1	10	4.0615292	9.3570518	2982	39	18	49	64.585815	1.3180779	20	9	0.17647059	18	51	4	11	0.21568628	29	0	15.947948	14.314955	9.0536547	7.6247854	1	384.431	29	0	25	0	0	0	0	4	0	0	31	20.47648	17.062267	14.135362	11.048809	0	0.3796615	5.9541965	142	1.2377951	1.9498117	-1.9498117	0.14953253	0.17843361	39.461102	102.22476	0	8.458519	0	14.708499	0	77.946503	122.54904	0	0	0	29.637598	2.503756	0.88213569	0.5852651	0.080860831	0.1178643	0.4147349	0.037003465	350.63992	232.6369	32.141354	46.849854	164.85287	14.708499	1.948	-1.95	1.948	-1.95	0.14989734	0.17846154	0.88213569	0.5852651	0.080860831	0.1178643	0.4147349	0.037003465	350.63992	232.6369	32.141354	46.849854	164.85287	14.708499	0.14989734	0.17846154	23.658689	12.7575	8.2152777	16.004665	8.4989939	5.4112787	4.6904674	60.543861	27.612141	11.424239	2	0	0	0	21	27.133842	0	0	0	311.02844	45.091568	0	5.2101002	21.999775	13.433075	23.862217	0	33.418941	35.383869	0	264.64777	35.286369	10.486856	11.39115	47.724434	21.999775	0	20.043581	0	264.64777	48.719444	35.383869	52.599998	0.70967644	397.48978	541.69897	6.2600002	4.3295403	-206.1805	-1447.7662	-5.9922199	-9.0200195	9.0200195	-0.62783003	103.04227	18.237463	-1.60888	61.481827	0.087605737	-6.0241714	1.0672212	4.7866998	0.38796642	17.381451	63.090706	4.0176105	-206.6078	-1433.3353	-37.115768	-8.8907003	8.8907003	-0.56729001	0.93703181	13514.619	5.9291539	4.1534109	-192.61417	-1424.1731	-33.197922	-9.0732698	9.0732698	-0.67641002	714.72906	423.75943	290.96964	652.34479	62.384254	825.48334	567.39081	132.78979	258.09259	0.59289521	0.40710479	0.91271621	0.087283783	1.1549598	0.79385436	426.44727	1.004679	0.046079412	5.9931974	1.6838257	1.2865068	382.64062
0	O=C(Nc1ccccc1)N(c1ccccc1)C(=O)C1Cc2ccccc21	158	12	0.5	1	6	3.3181567	9.1387444	1640	39	18	44	63.048847	1.4329283	18	6	0.12765957	18	47	2	6	0.12765957	27	0	14.131071	12.367361	8.5669384	6.9878693	0	342.39798	26	0	22	0	0	0	2	2	0	0	29	17.93251	14.648053	12.737184	9.7659864	0	0.42228913	5.8579812	138	1.4294841	1.8964447	-1.8964447	0.17615931	0.16213456	19.495708	66.414955	0	8.6190128	12.949531	0	17.440542	62.138008	122.54904	0	0	13.566921	13.566921	0.13689101	0.82883745	0.62918347	0.080951475	0.17116252	0.3708165	0.090211041	279.21674	211.95778	27.270733	57.660805	124.91975	30.390074	1.897	-1.897	1.897	-1.897	0.17606747	0.16183448	0.82883745	0.62918347	0.080951475	0.17116252	0.3708165	0.090211041	279.21674	211.95778	27.270733	57.660805	124.91975	30.390074	0.17606747	0.16183448	19.322235	9	4.3795042	13.34364	6.1150818	2.9411845	3.1383634	54.526276	24.233727	10.208622	2	0	0	1	18	27.133842	0	0	5.6825762	243.75304	43.789177	0	4.5915699	3.1243138	28.099491	23.862217	0	6.37115	18.868406	4.4107962	247.00458	0	29.375711	10.22757	47.724434	0	3.1243138	10.781946	23.524246	265.87299	10.088739	0	49.41	0.7145409	336.87753	479.18597	4.1820002	2.1471705	-178.46107	-1358.0509	77.176689	-8.8908997	8.8908997	-0.02695	93.498535	12.734301	-6.3205953	51.82589	0.22093089	-3.2789454	0.25120124	6.5344534	0.80349666	21.931759	58.146484	1.7537141	-178.77892	-1340.83	49.137901	-8.8939199	8.8939199	-0.05993	0.28341848	5062.8848	3.8453281	2.115453	-164.47762	-1327.5133	46.476791	-8.9048204	8.9048204	-0.13357	606.92065	322.09048	284.83017	568.71252	38.208149	611.00562	540.32281	37.260307	70.6828	0.53069621	0.46930382	0.93704587	0.062954105	1.0067307	0.89026934	367.61816	1.0082113	0.14708526	3.205282	2.580893	1.22928	339.60938
0	O=C1OC(OC(=O)C21Cc1ccccc1C2)(C)C	158.2	8	0.5	1	4	2.7692053	8.0657616	536	32	6	32	45.394062	1.4185644	14	2	0.05882353	6	34	2	2	0.05882353	26	0	10.356607	8.7236147	5.9663086	4.7415638	1	246.26199	18	0	14	0	0	0	0	4	0	0	20	12.966255	9.552042	8.4290876	5.7507834	0	0.53921634	5.321928	104	1.8302419	1.4407362	-1.4407362	0.19514617	0.19526429	42.653858	17.061544	0	1.1085443	0	29.416998	0	59.31506	49.019615	0	0	0	32.141354	0	0.73318672	0.60886735	0.13931075	0.26681328	0.39113268	0.12750253	169.15863	140.47603	32.141354	61.558353	90.240944	29.416998	1.441	-1.4400001	1.441	-1.4400001	0.19500346	0.19513889	0.73318672	0.60886735	0.13931075	0.26681328	0.39113268	0.12750253	169.15863	140.47603	32.141354	61.558353	90.240944	29.416998	0.19500346	0.19513889	13.005	4.25	2.0767982	10.137552	3.260437	1.574472	1.8362694	37.183102	21.052898	6.4868126	2	0	0	0	12	27.133842	0	0	0	159.1935	34.424511	0	1.60764	0	15.490929	69.724205	0	6.37115	37.736813	0	70.572739	0	66.652031	6.2546	69.724205	0	0	6.37115	0	108.30955	15.490929	66.652031	52.599998	0.76910812	230.71698	320.19165	3.1789999	1.9778185	-141.66426	-895.85339	-133.47208	-9.5290604	9.5290604	0.17455	48.003315	15.840876	-6.2969322	21.530949	0.003487669	-1.6004425	0.23662198	2.8959582	0.21894868	7.4954238	27.827881	1.6096025	-142.08601	-886.91528	-131.73366	-9.5652504	9.5652504	-0.13232	0.337161	2159.3032	2.9611344	1.8040416	-132.24503	-878.93762	-145.96239	-9.6261902	9.6261902	0.057160001	440.5863	249.87048	190.71581	350.32248	90.263802	360.06335	274.63077	59.154671	85.432594	0.56713176	0.43286824	0.79512799	0.20487201	0.8172369	0.62333024	252.25174	1.0652046	0.081955925	3.057296	1.3370657	0.87524104	231.1875
0	O=C1CCC2C3CCC4(C)CC5(OCCO5)CCC4(C)C3CCC12C	158.5	11	0.45454547	0.83333331	6	3.1502409	9.0076075	1293	55	0	59	71.239822	1.2074546	34	3	0.047619049	0	63	1	3	0.047619049	62	0	16.23497	15.010225	10.633358	9.4436359	0	346.51099	25	0	22	0	0	0	0	3	0	0	29	17.501789	15.087576	11.821463	9.5370054	0	0.44574744	5.8579812	156	1.4541036	1.5650133	-1.5650133	0.10905102	0.22129387	154.06552	46.96413	8.458519	1.1085443	0	0	0	52.207878	56.243034	0	0	0	13.566921	5.0075121	0.94498456	0.37623534	0.05501546	0.05501546	0.62376469	0	319.04764	127.02534	18.574432	18.574432	210.59671	0	1.564	-1.5650001	1.564	-1.5650001	0.10933504	0.22108626	0.94498456	0.37623534	0.05501546	0.05501546	0.62376469	0	319.04764	127.02534	18.574432	18.574432	210.59671	0	0.10933504	0.22108626	17.122473	5.287797	2.1212564	16.496721	5.0863695	2.0380008	3.3563368	63.796963	41.959038	9.7007694	3	0	0	0	21	18.574432	0	0	0	282.35291	8.458519	0	4.7314	0	5.6876111	45.861992	41.852516	13.232388	0	0	0	169.81564	99.978043	9.5986004	45.861992	0	13.232388	0	0	169.81564	47.540127	99.978043	35.529999	0.68703216	337.62207	504.35919	4.8800001	3.6577942	-184.20695	-1659.1506	-152.33974	-9.98487	9.98487	1.02782	128.60237	29.019394	-2.1570473	49.79303	0.016813759	-4.3255768	0.66555309	13.071984	0.021142775	36.035599	51.950077	3.244586	-184.76515	-1629.7402	-86.956444	-10.37081	10.37081	0.78965002	0.6764639	5071.1694	3.8255649	3.4356976	-174.0379	-1634.238	-144.09579	-10.21393	10.21393	0.92897999	553.65863	448.99142	104.66722	511.80014	41.858498	702.2226	163.8042	344.32422	538.4184	0.8109535	0.18904647	0.92439657	0.075603433	1.2683313	0.29585773	368.26892	0.96290666	0.13218614	3.4291184	1.4920442	1.2467388	359.85938
0	O=C1N(N(C)c2cc(N3CCCC3)cc(c21)c1ccccc1)c1ccccc1	158.5	11	0.45454547	0.83333331	6	3.2500858	9.3659096	1840	48	18	51	70.457779	1.381525	23	4	0.07272727	18	55	1	4	0.07272727	36	0	16.006519	14.25663	9.8542881	7.4760675	1	369.46799	28	0	24	0	0	0	3	1	0	0	32	19.087212	16.35516	13.737184	10.099319	0	0.40790597	6	156	1.404156	1.6590756	-1.6590756	0.1662143	0.16517742	103.24213	66.792274	0	0	0	12.949531	0	70.839325	98.03923	0	0	0	13.566921	0	0.92743754	0.49926323	0.037125967	0.072562449	0.50073677	0.035436478	338.91296	182.44548	13.566921	26.516451	182.98395	12.949531	1.66	-1.661	1.66	-1.661	0.16626506	0.16496086	0.92743754	0.49926323	0.037125967	0.072562449	0.50073677	0.035436478	338.91296	182.44548	13.566921	26.516451	182.98395	12.949531	0.16626506	0.16496086	19.933594	8.6257086	3.7647583	14.097216	6.0154481	2.5994313	3.0286098	61.678238	30.721762	11.109447	1	0	0	0	20	13.566921	0	0	0	302.44302	33.048183	0	4.9654002	9.1278973	5.2587838	0	36.879158	27.047791	32.897186	0	218.08936	37.736813	8.2702427	11.49795	23.862217	0	9.1278973	3.185575	14.641393	249.45502	42.137939	32.897186	26.790001	0.69491184	365.42941	531.67603	4.7670002	5.5856738	-187.6371	-1535.9053	117.40316	-8.4706001	8.4706001	-0.27124	123.17844	43.09988	-0.16849777	58.2728	0.39251241	-1.0935272	0.088450417	6.2329712	0.18481353	15.091823	58.441296	5.1428761	-187.99454	-1528.0277	75.052544	-8.5882301	8.5882301	-0.25457999	0.5752818	6468.5957	4.1842399	4.5463471	-172.44275	-1504.6945	65.725952	-8.6156702	8.6156702	-0.40099999	660.9068	448.1427	212.76408	636.86591	24.040871	743.91687	353.40112	235.37862	390.51575	0.67807245	0.32192752	0.96362442	0.036375582	1.1256003	0.53472161	401.87305	0.97961521	0.054268237	3.7569027	2.7599759	0.87519091	377.15625
0	BrC1C(OC(=O)C)C2C3CCC(C(C)CCC(=O)OC)C3(C)CCC2C2(C)CCCCC12	158.5	14	0.5	1	7	3.4916322	9.7296095	2683	64	0	75	97.450058	1.299334	43	12	0.15384616	0	78	2	12	0.15384616	76	0	22.286823	18.689871	13.928293	11.333953	1	511.54099	32	1	27	0	0	0	0	4	0	0	35	23.258783	18.84457	15.1299	11.465998	0	0.3597711	6.129283	178	1.612784	2.071079	-2.071079	0.12646271	0.15379517	218.79671	21.966473	0	0	0	29.416998	0	60.909191	117.27051	0	0	0	27.133842	5.0075121	0.87188721	0.43771181	0.066891305	0.12811279	0.56228822	0.061221484	418.94287	210.32106	32.141354	61.558353	270.18018	29.416998	2.076	-2.073	2.076	-2.073	0.12620424	0.15388326	0.87188721	0.43771181	0.066891305	0.12811279	0.56228822	0.061221484	418.94287	210.32106	32.141354	61.558353	270.18018	29.416998	0.12620424	0.15388326	25.103674	9.5679016	4.2899408	25.537468	9.7387209	4.3682637	7.7719464	82.450096	54.045902	13.108712	2	0	0	0	26	27.133842	0	0	0	378.96399	34.424511	0	6.5397	0	15.490929	80.473183	0	26.464777	35.383869	0	0	188.68405	179.25815	12.9283	69.724205	0	26.464777	10.748975	0	188.68405	15.490929	214.64201	52.599998	0.76284784	480.50122	670.5675	7.2210002	3.9560325	-246.62553	-2457.6797	-226.63943	-10.35531	10.35531	0.71362001	130.64232	37.045418	-3.970078	58.49826	0.024940025	-1.2530714	1.2115659	14.284338	0.17690371	19.577795	62.468338	4.065496	-247.11206	-2416.8079	-142.76782	-11.11338	11.11338	0.35598999	0.49939609	9571.0869	4.325541	4.0860472	-233.87935	-2439.5005	-216.98071	-10.63122	10.63122	-0.15578	709.8277	516.57867	193.24902	649.83594	59.99176	1072.4174	400.60522	323.32965	671.81207	0.72775221	0.27224779	0.91548407	0.084515952	1.5108136	0.56436968	498.82202	1.0608413	0.21279743	3.5879877	2.0667768	1.6551378	482.20312
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N=1c2ccccc2C(C)(C)C=1c1ccccc1	158.5	8	0.5	1	4	2.6915891	8.8221216	879	53	18	51	88.476059	1.7348248	18	7	0.13207547	18	53	4	7	0.13207547	31	0	17.536411	12.850853	9.5798206	7.1427345	0	450.40698	33	0	22	0	0	0	4	7	0	0	35	24.336134	14.896976	15.534618	9.6766701	0	0.3442024	6.129283	172	0.00000000867	2.7658737	-2.7658737	0.11341422	0.1263243	25.592316	96.912262	0	0	18.782692	6.6995511	13.399102	16.671984	135.53459	0	0	0	107.47572	7.7675405	0.64059758	0.62366498	0.2687352	0.35940242	0.37633505	0.090667218	274.71115	267.44983	115.24326	154.1246	161.38593	38.881344	2.7650001	-2.7639999	2.7650001	-2.7639999	0.11356239	0.12626629	0.64059758	0.62366498	0.2687352	0.35940242	0.37633505	0.090667218	274.71115	267.44983	115.24326	154.1246	161.38593	38.881344	0.11356239	0.12626629	27.585306	11.823145	6.4156828	19.236397	8.144352	4.3800774	4.7475142	60.736275	24.765726	11.5504	2	0	0	1	19	5.6825762	0	0	0	249.21152	143.74942	13.566921	5.2154002	25.385227	24.013596	0	152.80502	6.37115	16.78553	0	194.07503	0	82.922447	12.0177	21.256849	42.170757	152.80502	11.614578	11.02699	194.07503	2.7567475	66.652031	170.05	0.82459706	428.83575	546.21466	6.1550002	1.014939	-265.52853	-2091.7107	81.575798	-8.8727398	8.8727398	-2.4407699	95.353088	25.992565	-16.12678	50.321148	0.082424134	-9.3540716	1.7217661	7.6705103	7.0878334	9.5646772	66.447929	1.0725638	-266.14648	-2073.5654	104.85925	-8.8539	8.8539	-2.6004	0.11902226	9582.1445	4.6124196	0.70976686	-241.91495	-2051.0752	20.72669	-9.0409298	9.0409298	-2.44662	648.73401	294.75211	353.9819	405.09265	243.64133	814.98956	978.40594	59.229805	163.41643	0.4543497	0.5456503	0.62443572	0.37556431	1.256277	1.5081774	446.40616	1.1529497	0.091758609	4.1866179	1.7590351	1.2681971	390.65625
0	O=C1OC(=NC1=Cc1occc1)c1ccccc1	158.5	10	0.5	1	5	3.1079524	8.0220633	637	22	11	27	41.794781	1.5479548	9	2	0.068965517	11	29	3	3	0.10344828	15	0	9.3681107	7.6961522	5.4427881	3.9433756	0	239.23	18	0	14	0	0	0	1	3	0	0	20	12.372033	9.2507124	8.8264999	5.7079082	0	0.53921634	5.321928	94	1.515522	1.515375	-1.515375	0.21031959	0.30583903	14.463444	52.627972	19.423456	12.949531	0	0	14.708499	24.509808	61.274521	0	0	5.6825762	16.070677	2.503756	0.82621306	0.49078658	0.10818674	0.17378695	0.50921345	0.065600201	185.24873	110.04134	24.25701	38.965508	114.1729	14.708499	1.517	-1.515	1.517	-1.515	0.21028346	0.30561057	0.82621306	0.49078658	0.10818674	0.17378695	0.50921345	0.065600201	185.24873	110.04134	24.25701	38.965508	114.1729	14.708499	0.21028346	0.30561057	13.005	5.9698215	3.1346939	8.430809	3.7604482	1.9327583	1.7613122	34.147137	15.948863	6.6823468	2	0	0	0	10	19.249496	0	0	0	150.73497	47.823612	0	2.6241	0	12.560065	34.862103	0	8.6343956	29.049623	0	143.40872	17.643185	0	6.5756001	44.36945	16.78553	0	11.391144	0	143.40872	30.203249	0	51.799999	0.76982331	224.21423	310.75961	2.661	1.5983194	-133.5955	-743.85876	14.52017	-8.8099804	8.8099804	-1.44809	43.098236	21.371563	-2.0277414	20.229597	0.00051753	-2.5565665	-1.0084414	2.1311421	2.3570976	0.37386024	22.257339	1.4821488	-133.91208	-742.34119	-23.74317	-8.7387695	8.7387695	-1.37172	0.06209166	3239.9622	3.6801214	1.4315845	-123.0575	-727.76367	-12.31463	-8.8783903	8.8783903	-1.4730999	451.80084	276.56284	175.23801	380.27942	71.521423	419.54584	265.4856	101.32484	154.06024	0.6121344	0.3878656	0.84169704	0.15830298	0.92860788	0.58761638	248.62727	1.050118	0.0000618	3.9906588	1.3485963	0.031363845	227.8125
0	O(C)c1ccc(N=C(Nc2ccc(OC)cc2)CNc2ccc(OC)cc2)cc1	158.5	15	0.46666667	0.875	8	3.6962509	9.4299679	2560	40	18	54	81.115822	1.5021448	25	12	0.21428572	18	56	1	13	0.23214285	37	0	16.807268	14.13531	9.2055397	5.8176551	0	391.47098	29	0	23	0	0	0	3	3	0	0	31	20.47648	16.233841	14.194534	8.3072281	0	0.3796615	5.9541965	142	1.4642674	2.301811	-2.301811	0.072567925	0.1511467	88.392075	143.37131	19.809576	8.6190128	0	0	0	147.05885	0	0	0	5.6825762	0.13689101	7.6481595	0.96798897	0.3815532	0.032011021	0.032011021	0.61844677	0	407.25082	160.52647	13.467627	13.467627	260.19199	0	2.3010001	-2.302	2.3010001	-2.302	0.072577141	0.15117289	0.96798897	0.3815532	0.032011021	0.032011021	0.61844677	0	407.25082	160.52647	13.467627	13.467627	260.19199	0	0.072577141	0.15117289	23.658689	12.7575	7.8833818	17.64089	9.4055424	5.7637186	5.7214532	62.855824	35.718174	11.510874	1	0	0	2	16	5.6825762	0	0	11.365152	316.97672	64.176041	0	4.9665999	32.999664	38.349422	0	18.439579	0	122.93713	0	211.71822	0	24.000526	11.81894	0	49.785194	0	15.730285	44.291744	211.71822	20.767498	106.1516	64.110001	0.70538634	420.71844	554.97388	4.2399998	3.1022742	-211.11368	-1612.449	3.6129799	-8.2396803	8.2396803	0.26085001	118.19546	33.022125	-4.0027366	63.697529	0.073908828	-5.4663043	1.1882211	5.9568443	0.49331328	14.25683	67.700264	2.8440092	-211.6156	-1600.376	-3.1996701	-8.2558899	8.2558899	0.10607	0.83975196	9658.7842	4.9671974	2.8676891	-194.09406	-1582.8201	-13.08457	-8.2587996	8.2587996	0.11899	736.50726	528.11163	208.39561	704.01782	32.489452	1215.1849	479.72672	319.71603	735.45819	0.71704882	0.28295121	0.95588714	0.044112876	1.6499293	0.65135366	446.53406	0.98716092	0.057431005	4.3547025	2.9613674	1.0435944	396.5625
0	S=C1SC(C(=O)N1c1ccccc1)C(=O)c1ccccc1	158.5	11	0.45454547	0.83333331	6	3.1627216	8.494071	913	33	12	32	53.946251	1.6858203	11	3	0.088235296	12	34	3	3	0.088235296	19	0	12.564053	8.850853	7.6596379	4.6487174	0	313.401	21	0	16	0	0	0	1	2	0	2	23	14.819627	10.53517	10.18154	6.6329932	0	0.48250595	5.523562	110	1.6451513	1.4870296	-1.4870296	0.17006229	0.1952458	19.559765	46.919247	31.384512	9.08953	0	12.949531	0	24.509808	117.79985	0	0	0	27.133842	0	0.86146909	0.58560842	0.093776427	0.1385309	0.41439158	0.044754472	249.26271	169.4435	27.133842	40.083374	119.90258	12.949531	1.488	-1.488	1.488	-1.488	0.17002688	0.19489247	0.86146909	0.58560842	0.093776427	0.1385309	0.41439158	0.044754472	249.26271	169.4435	27.133842	40.083374	119.90258	12.949531	0.17002688	0.19489247	15.879017	7.0507812	3.3471074	12.737058	5.5889091	2.6290164	3.3898218	43.998722	19.341276	8.7926073	3	0	0	0	13	58.518353	0	0	0	184.23871	38.759277	0	2.8468001	3.1243138	10.946395	26.638172	0	27.047791	0	0	176.43184	0	80.16832	8.8679504	47.724434	0	3.1243138	5.9615302	2.7567475	176.43184	10.946395	77.411568	69.470001	0.81432182	289.34607	384.86136	3.135	3.1761436	-148.91315	-994.73022	39.207031	-9.1544199	9.1544199	-1.36948	72.717125	7.2867303	-0.94933981	39.645096	0.098306797	-2.5574512	1.1978729	3.829344	0.35372689	20.659773	40.594437	3.2366288	-152.11298	-990.52649	16.88796	-9.5596304	9.5596304	-1.01873	0.68969697	3397.9495	3.2927463	4.063108	-138.07812	-966.31732	40.784641	-9.3406496	9.3406496	-1.90976	506.49127	275.18216	231.30913	454.28214	52.209145	409.47107	344.18799	43.873035	65.283073	0.54331076	0.45668924	0.89691997	0.10308004	0.80844641	0.67955363	305.461	1.1104282	0.19324908	2.9401984	1.7283969	1.2925143	282.23438
0	Clc1c(Cl)c(Cl)c2OC3c4ccccc4CC3Oc2c1Cl	158.8	9	0.44444445	0.80000001	5	2.9560421	8.5111055	823	41	12	29	48.278091	1.6647617	8	0	0	12	32	0	0	0	20	0	13.523278	8.1712084	7.8586001	4.7111602	0	362.039	21	0	15	4	0	0	0	2	0	0	24	14.72325	9.3090363	10.075387	6.1329932	0	0.49641782	5.5849624	122	1.5791384	1.2719492	-1.2719492	0.10073404	0.26267186	17.232086	43.671303	26.726896	0	0	0	0	4.4170794	167.3474	0	0	0	0	5.0075121	0.98106098	0.66857213	0.01893899	0.01893899	0.33142787	0	259.39478	176.77199	5.0075121	5.0075121	87.630287	0	1.272	-1.27	1.272	-1.27	0.10062893	0.26299211	0.98106098	0.66857213	0.01893899	0.01893899	0.33142787	0	259.39478	176.77199	5.0075121	5.0075121	87.630287	0	0.10062893	0.26299211	14.583333	5.2739224	2.1421487	15.15804	5.4926682	2.2343907	3.9646707	42.058346	14.257656	8.3916311	0	0	0	0	17	0	0	0	0	236.78337	21.924551	0	5.9380698	21.999775	0	6.4686494	0	6.37115	18.868406	0	84.575165	6.4686494	167.08144	8.5883999	0	21.999775	0	29.795305	14.002426	89.441139	0	156.59457	18.459999	0.96676314	264.40228	374.48572	5.7579999	3.6476505	-180.60257	-1076.5679	-22.57856	-9.2608204	9.2608204	-0.60122001	79.457458	19.532652	5.1173387	47.681278	0.028090857	-1.5170954	1.0388138	4.2553067	0.024419717	6.9213171	42.563938	4.7443342	-177.45161	-1064.7971	-40.360649	-9.5060596	9.5060596	-1.09122	0.43579653	4787.978	3.6366241	2.6985035	-162.76196	-1054.6437	-33.79327	-9.0183001	9.0183001	-0.49899	512.66235	201.01468	311.64767	508.09628	4.566071	255.69066	395.79257	110.63301	140.1019	0.39209953	0.60790044	0.9910934	0.008906585	0.49875063	0.77203357	300.1102	1.3002523	0.079045355	3.1118395	1.5294245	0.8748939	278.4375
0	O=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1ccc2OCOc2c1	158.8	13	0.46153846	0.85714287	7	3.4633505	9.2272491	1867	42	12	45	72.026535	1.6005898	18	6	0.125	12	48	3	6	0.125	33	0	14.651608	11.610366	8.5049419	5.5796213	0	366.37299	27	0	20	0	0	0	2	5	0	0	30	18.802753	13.26722	13.114194	7.6017551	0	0.41024774	5.9068904	144	1.3932736	2.5484629	-2.5484629	0.12595798	0.12831129	19.495708	75.755814	16.917038	38.439301	0	14.708499	17.440542	47.674564	73.529427	0	0	13.566921	13.566921	7.7850504	0.80208927	0.46070284	0.10304213	0.1979107	0.53929716	0.094868578	271.81186	156.12288	34.918892	67.067932	182.7569	32.14904	2.549	-2.5480001	2.549	-2.5480001	0.12593174	0.12833595	0.80208927	0.46070284	0.10304213	0.1979107	0.53929716	0.094868578	271.81186	156.12288	34.918892	67.067932	182.7569	32.14904	0.12593174	0.12833595	20.280001	9.212018	4.7755103	15.185426	6.8154273	3.5016329	3.8331542	53.412273	28.661726	9.834342	2	0	0	2	15	27.133842	0	0	11.365152	219.56851	63.276901	0	3.1485	58.021278	12.57542	34.862103	22.984112	6.37115	5.9423227	0	141.14548	3.9819686	88.601349	9.6227398	58.724319	21.999775	36.0215	26.782297	0	162.07173	35.559532	33.326015	85.889999	0.77539349	338.87979	472.49942	2.8759999	2.1942773	-209.12515	-1537.3792	-96.603119	-9.0456104	9.0456104	-0.25170001	73.460678	16.26029	-3.9917486	41.790394	0.055073667	-6.8246551	0.33601847	4.649178	0.69516504	10.369725	45.782143	2.3505158	-209.6875	-1524.4293	-118.20903	-9.0170002	9.0170002	-0.41485	0.6101166	6374.0474	4.1710548	1.6611903	-192.47504	-1510.1981	-117.82573	-9.1862001	9.1862001	-0.39392	606.53802	358.95758	247.58041	485.68918	120.84882	914.98291	630.8349	111.37717	284.14801	0.59181386	0.40818617	0.80075639	0.19924362	1.5085335	1.0400584	371.68164	1.1062926	0.092549518	3.8348453	1.9634463	1.1666348	331.17188
0	FC(F)(F)C=1[nH0]2[nH0]c(N)c(N=Nc3ccc(OC)cc3)c2N=C(C)C=1	159	13	0.46153846	0.85714287	7	3.4666669	8.97931	1555	40	11	38	72.44751	1.9065133	13	7	0.175	11	40	3	8	0.2	26	0	13.242311	8.8867512	7.0819592	3.6487174	0	350.30399	25	0	15	0	3	0	6	1	0	0	27	18.189871	10.076985	11.791043	4.982182	0	0.42433795	5.7548876	134	1.5920376	2.1603518	-2.1603518	0.20107536	0.16104355	44.493366	49.281158	23.937576	29.080677	0	0	9.0455017	80.022194	0	18.842079	45.146946	5.6825762	6.6511192	2.503756	0.9241057	0.50478315	0.047149878	0.075894326	0.49521685	0.028744446	290.80402	158.84868	14.837452	23.882954	155.83829	9.0455017	2.158	-2.158	2.158	-2.158	0.20111214	0.16126043	0.9241057	0.50478315	0.047149878	0.075894326	0.49521685	0.028744446	290.80402	158.84868	14.837452	23.882954	155.83829	9.0455017	0.20111214	0.16126043	19.753086	7.9349999	4.4659748	14.098056	5.5770493	3.1028223	3.1450219	44.141308	23.696692	8.3608274	4	0	0	1	11	33.945694	0	0	17.742489	188.88077	60.141605	0	4.3985	43.897076	28.955841	0	0	0	85.495415	0	90.972672	0	93.619118	8.6906404	0	124.43135	7.7595162	5.2434282	12.926083	121.11311	2.7567475	68.709885	90.150002	0.86733693	314.68695	403.88458	2.9207599	2.0286698	-221.72948	-1379.3171	-10.14497	-8.4453001	8.4453001	-1.30244	63.276707	17.083569	2.2216394	40.336498	0.051961564	-2.693058	-0.53890008	3.4370604	1.0943925	2.906518	38.114857	2.7765217	-221.2941	-1378.5762	-59.964851	-8.5820599	8.5820599	-1.5513	0.60487694	7083.1909	4.4966793	2.2919931	-197.87985	-1333.7406	-52.655979	-8.5536003	8.5536003	-1.54263	580.29846	335.09097	245.20747	544.48981	35.808601	723.12628	529.15771	89.883484	193.96857	0.57744592	0.42255408	0.9382928	0.061707217	1.2461283	0.91187173	333.61026	1.1913202	0.045071945	4.3598266	1.8677645	0.92559785	294.04688
0	s1c2ccccc2[nH0]c1C(C#N)=Cc1ccccc1OC	159	10	0.5	1	5	3.1773994	8.4944897	943	31	15	33	51.958588	1.5745027	12	5	0.14285715	16	35	1	6	0.17142858	17	1	12.223573	9.6961527	7.2399883	4.7320509	0	292.362	21	0	17	0	0	0	2	1	0	1	23	14.656489	11.53517	10.313193	6.857738	0	0.48250595	5.523562	108	1.5778153	1.3029752	-1.3029752	0.14311442	0.26656318	35.881809	68.551239	20.299505	19.760618	0	0	0	40.949314	73.529427	0	17.742489	0	5.6825762	2.503756	0.97126603	0.49282974	0.02873398	0.02873398	0.50717026	0	276.71442	140.40756	8.1863317	8.1863317	144.49318	0	1.302	-1.303	1.302	-1.303	0.14285715	0.26630852	0.97126603	0.49282974	0.02873398	0.02873398	0.50717026	0	276.71442	140.40756	8.1863317	8.1863317	144.49318	0	0.14285715	0.26630852	15.879017	7.5130072	3.6734693	11.167149	5.1820855	2.4960938	2.7556725	43.823517	19.294483	8.7129269	2	0	0	0	15	23.425066	0	0	0	226.59668	26.33744	0	4.3690839	10.999887	16.78553	0	47.661102	4.115149	35.383869	0	147.22098	17.643185	36.521114	8.6098003	0	58.844772	0	25.960323	6.0755024	141.14548	17.643185	66.661552	45.91	0.75024438	284.90073	389.68903	4.164	1.5811976	-141.69406	-915.64618	93.887352	-8.9635201	8.9635201	-0.93772	61.042049	11.151757	0.12308269	40.383575	0.003933075	-3.3078775	-0.4363963	4.3784642	0.20177893	5.5607133	40.260494	2.0741005	-143.34177	-913.95441	73.83284	-9.0025797	9.0025797	-0.97908002	0.068836503	4202.1509	3.7911882	2.4575448	-130.08643	-892.42609	98.947258	-9.2483797	9.2483797	-1.21232	541.10742	331.63754	209.46989	528.51422	12.593205	431.79208	272.93927	122.16765	158.85281	0.61288667	0.3871133	0.97672695	0.023273023	0.79797846	0.50440866	307.16452	1.043684	0.061997116	3.9948716	1.5930644	0.99469185	280.125
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N1CC=CC1	159	6	0.66666669	2	2	2.5531638	7.8413172	423	25	6	31	59.49004	1.9190335	10	4	0.12903225	6	31	4	4	0.12903225	21	0	10.461959	5.7236147	5.5015097	2.8045304	0	298.211	21	0	10	0	0	0	4	7	0	0	21	15.991199	6.5520415	9.8411121	3.7996597	0	0.45371634	5.3923173	98	0.0000000172	2.3542743	-2.3542743	0.13324252	0.14840966	43.446194	53.655453	8.6190128	0	18.782692	6.6995511	13.399102	0	24.509808	0	0	0	101.79314	7.9044313	0.46709499	0.48135892	0.39345008	0.53290504	0.51864111	0.13945493	130.23047	134.20738	109.69758	148.57892	144.60201	38.881344	2.3559999	-2.352	2.3559999	-2.352	0.13327675	0.14838435	0.46709499	0.48135892	0.39345008	0.53290504	0.51864111	0.13945493	130.23047	134.20738	109.69758	148.57892	144.60201	38.881344	0.13327675	0.14838435	19.047619	9.2091837	5.9504132	13.82249	6.5664883	4.18573	4.3221531	34.281929	15.36007	6.5491538	2	0	0	2	9	0	0	0	0	115.91709	130.35031	19.249496	1.2625999	43.395977	21.256849	0	189.68417	0	0	0	70.572739	0	13.513671	7.0079699	21.256849	25.385227	170.81578	5.2434282	8.2702427	70.572739	36.879158	0	169.72	0.94013435	278.80939	317.20041	1.726	2.2783434	-194.16846	-1088.8782	27.31003	-9.0826998	9.0826998	-2.54828	42.236404	15.486854	-16.487947	18.69758	0.040287927	-11.292473	1.9177475	2.8279536	2.1399951	3.2659822	35.185528	2.1148963	-194.78046	-1073.5151	46.91531	-9.56602	9.56602	-2.51947	0.21972549	5617.895	4.3403521	2.4089355	-174.94516	-1060.3889	-24.947861	-8.8970604	8.8970604	-2.5384901	515.87836	256.86078	259.01761	248.87526	267.00311	605.16394	609.20941	2.1568508	4.0454702	0.49790955	0.50209045	0.4824301	0.5175699	1.1730748	1.1809168	290.92834	1.266793	0.010741976	4.3684149	1.664032	0.45275784	235.40625
0	O=C1OC(C(=O)O)C(C1)CC(=O)O	159	6	0.5	1	3	2.5170097	7.1077075	245	15	0	21	33.077408	1.5751146	8	5	0.23809524	0	21	3	5	0.23809524	18	0	6.5963345	4.0689139	3.6450243	2.1456118	1	188.13499	13	0	7	0	0	0	0	6	0	0	13	10.008072	4.3009648	6.0029078	2.2996597	0	0.6193822	4.7004399	62	2.5162885	1.7542653	-1.7542653	0.16508986	0.18883093	38.729557	4.2653861	0	4.9049287	20.648346	44.125496	0	0	0	0	0	0	40.700764	18.038837	0.27944079	0.34267816	0.34267816	0.72055924	0.65732181	0.37788105	47.899872	58.739597	58.739597	123.51344	112.67371	64.773842	1.753	-1.753	1.753	-1.753	0.16543069	0.18881917	0.27944079	0.34267816	0.34267816	0.72055924	0.65732181	0.37788105	47.899872	58.739597	58.739597	123.51344	112.67371	64.773842	0.16543069	0.18881917	11.076923	4.4814816	3	8.8215446	3.494787	2.2979774	2.3714938	22.466345	13.535656	3.9468541	5	0	0	4	4	13.566921	0	0	0	42.28405	46.629253	54.267685	-0.5226	0	23.236393	89.055183	50.770454	4.4107962	0	0	0	37.736813	0	3.78756	82.58654	0	55.181248	6.4686494	0	37.736813	23.236393	0	100.9	0.93022609	171.41331	202.24652	-0.699	1.0801352	-127.06239	-603.27472	-258.57816	-11.7175	11.7175	0.25661999	8.7724905	5.6954889	-5.4342031	5.8629441	0.002860261	-8.2554607	0.17903446	1.2737714	0.5919311	-4.2416091	11.297148	1.1582012	-127.5862	-595.29657	-249.19846	-11.6599	11.6599	0.16611999	0.20540372	1227.5294	2.5543544	1.2256513	-117.77708	-589.92188	-261.00174	-11.61821	11.61821	0.28238001	335.20016	182.6701	152.53006	92.836517	242.36366	320.2207	267.38519	30.140053	52.83551	0.54495829	0.45504171	0.27695844	0.72304159	0.95531189	0.79768813	178.93555	1.2741418	0.27950746	1.7878368	1.4298055	0.94520187	147.65625
0	O[nH0]1c2ccccc2c(C#N)c1C	159	6	0.5	1	3	2.3080299	7.1322675	218	21	9	21	33.019386	1.5723517	8	3	0.13636364	10	22	0	3	0.13636364	11	1	7.151042	5.809401	3.9481707	3.0773504	0	172.187	13	0	10	0	0	0	2	1	0	0	14	9.4222851	6.8449349	6.2532187	4.3020949	0	0.64772749	4.8073549	68	2.1661856	0.92700416	-0.92700416	0.26411381	0.30430648	15.004698	32.669186	20.299505	0	10.324173	0	0	31.002581	36.764713	0	17.742489	0	11.166143	0	0.87717956	0.55251759	0.063816205	0.12282041	0.44748244	0.05900421	153.48317	96.675926	11.166143	21.490316	78.297562	10.324173	0.926	-0.92699999	0.926	-0.92699999	0.26457882	0.30420712	0.87717956	0.55251759	0.063816205	0.12282041	0.44748244	0.05900421	153.48317	96.675926	11.166143	21.490316	78.297562	10.324173	0.26457882	0.30420712	9.5510206	3.6300001	1.4268727	6.133719	2.2340765	0.84657359	1.054092	25.936344	10.065656	5.0141702	2	0	0	1	8	17.742489	0	0	0	117.35902	13.399102	16.965525	2.0587039	0	4.5134254	25.604103	47.661102	5.9423227	0	0	75.289841	0	33.326015	4.94168	0	35.572781	25.604103	22.544069	4.7171016	70.572739	0	33.326015	48.950001	0.73873115	174.9735	233.08479	1.438	3.5868351	-91.991356	-473.30176	79.082413	-8.9946404	8.9946404	-0.62452	18.594553	1.4161363	0.61155099	15.874011	0.001546571	-2.6146388	-0.2305209	1.5209653	0.33258253	0.012415742	15.26246	3.5895786	-92.165993	-472.45325	55.689209	-8.9763498	8.9763498	-0.66643	0.38287127	1077.281	2.5012918	4.3152351	-83.396385	-458.22736	65.61956	-8.9949903	8.9949903	-0.74479002	363.40604	202.99733	160.40871	318.25473	45.151321	187.97552	148.69887	42.588623	39.276653	0.55859649	0.44140354	0.87575519	0.12424483	0.51726031	0.40918106	195.7925	0.97876966	0.019781224	2.3694911	1.6520867	0.33325881	175.92188
0	s1c2ccccc2[nH0]c1C(=NNc1ccc(F)cc1)C(=O)N	159	12	0.5	1	6	3.3500562	8.6124001	1126	31	15	33	61.807899	1.8729666	11	5	0.14285715	16	35	2	6	0.17142858	17	0	12.101538	8.1188021	7.1996713	4.1487174	0	314.34399	22	0	15	0	1	0	4	1	0	1	24	15.526733	9.6983061	10.63103	5.9494896	0	0.46637034	5.5849624	114	1.5045627	1.8622993	-1.8622993	0.14511488	0.19574605	15.375164	40.822639	9.0208454	52.317207	0	12.949531	0	65.459122	36.764713	0	13.296394	11.908636	19.249496	6.6511192	0.82115531	0.5402447	0.13321801	0.17884469	0.4597553	0.045626681	233.05608	153.32948	37.809254	50.758781	130.48538	12.949531	1.862	-1.863	1.862	-1.863	0.14500538	0.19592056	0.82115531	0.5402447	0.13321801	0.17884469	0.4597553	0.045626681	233.05608	153.32948	37.809254	50.758781	130.48538	12.949531	0.14500538	0.19592056	16.84375	7.7134986	4.3083901	12.209023	5.4980612	3.0337226	3.0511796	42.393723	17.786278	8.4853601	3	0	0	2	12	28.670536	0	0	27.163528	171.34265	41.723797	0	3.0081999	32.897186	42.689289	23.862217	0	0.92957383	16.663008	0	153.15642	0	48.994549	8.6021099	23.862217	48.408649	0	0.92957383	65.553108	141.14548	8.0155315	31.277687	80.370003	0.82942677	283.81488	378.98947	2.9489999	3.3275237	-168.99423	-1030.4534	49.182308	-8.6032896	8.6032896	-0.97806001	57.884758	12.618013	0.77890009	35.146778	0.042457432	-6.6854091	-0.17246102	3.1410105	0.90490866	7.1089602	34.367878	3.1278884	-170.42523	-1032.2698	25.16189	-8.96138	8.96138	-1.2128	0.757146	5440.4028	4.1601877	2.8924143	-152.33185	-997.76996	47.246639	-8.90555	8.90555	-1.27844	545.70093	300.45023	245.25073	457.3522	88.348724	559.43829	456.9021	55.199486	102.53619	0.55057669	0.44942331	0.83810049	0.16189954	1.0251738	0.83727562	309.13052	1.1238487	0.015076246	4.0073547	1.9568201	0.49204451	279.70312
0	s1c([nH0]c(C)c1N=Nc1ccc(OC)cc1)CC#N	159	13	0.46153846	0.85714287	7	3.3865318	8.1520605	823	24	11	31	54.454819	1.7566071	12	7	0.21875	11	32	1	8	0.25	19	1	11.438355	8.0165081	6.4336252	3.2784741	0	272.332	19	0	13	0	0	0	4	1	0	1	20	13.664926	9.1293917	9.223877	4.4519253	0	0.5023343	5.321928	92	1.6638478	1.2638712	-1.2638712	0.15878826	0.27527386	55.000198	89.391754	0	0	19.760618	0	0	67.767296	0	0	36.584568	0	5.6825762	2.503756	0.8989957	0.40672913	0.029586576	0.10100427	0.5932709	0.071417697	248.74382	112.53819	8.1863317	27.946951	164.15257	19.760618	1.263	-1.2640001	1.263	-1.2640001	0.15914489	0.27531645	0.8989957	0.40672913	0.029586576	0.10100427	0.5932709	0.071417697	248.74382	112.53819	8.1863317	27.946951	164.15257	19.760618	0.15914489	0.27531645	15.39	7.6952662	4.5	11.26444	5.5260611	3.1835501	3.2762096	38.983517	20.614485	7.67342	4	0	0	0	9	42.267143	0	0	0	184.16948	41.712605	0	3.9415741	10.999887	16.78553	0	47.661102	3.6863215	87.578285	0	70.572739	0	73.533455	7.3337998	0	92.170792	0	25.531496	3.6863215	89.441139	0	99.987572	70.629997	0.78353816	276.69077	347.56699	2.733	3.3446507	-137.42766	-806.05316	96.15258	-8.9393997	8.9393997	-1.28931	37.600136	10.032832	-1.8423086	21.966755	0.013372337	-1.4765211	-0.27018011	2.3067088	0.083855793	3.550648	23.809063	3.3795826	-139.16139	-806.3963	66.691933	-8.97579	8.97579	-1.41099	0.35914665	4711.2056	4.159266	3.8024228	-123.60506	-781.13623	97.348457	-9.1504097	9.1504097	-1.49343	524.30304	354.99036	169.31271	462.57452	61.728554	448.35281	214.01128	185.67764	234.34155	0.67707092	0.32292908	0.88226551	0.11773449	0.85514057	0.40818238	295.14993	1.0565101	0.037306942	4.2722187	1.4113574	0.82517928	257.76562
0	s1c(SCC)[nH0][nH0]c1NC(=O)C(C(F)(F)F)C(F)(F)F	159	10	0.5	1	5	3.1555707	8.3466339	838	27	5	27	62.465816	2.3135488	7	8	0.2962963	5	27	1	8	0.2962963	21	0	11.304409	4.7844572	6.7615061	1.5731322	0	339.284	20	0	8	0	6	0	3	1	0	2	20	15.552042	5.0165076	9.0528784	1.6177903	0	0.4689956	5.321928	100	2.6268725	2.0787733	-2.0787733	0.1970402	0.1527774	21.326929	14.917061	13.166624	8.6190128	32.710148	0	18.091003	10.677375	18.747677	29.181658	80.872856	0	13.566921	0.13689101	0.75381112	0.58463776	0.052301798	0.24618885	0.41536221	0.19388705	197.50919	153.18338	13.703812	64.504967	108.83078	50.801151	2.0799999	-2.082	2.0799999	-2.082	0.19711539	0.15273775	0.75381112	0.58463776	0.052301798	0.24618885	0.41536221	0.19388705	197.50919	153.18338	13.703812	64.504967	108.83078	50.801151	0.19711539	0.15273775	18.049999	6.8400002	5.3789062	16.944136	6.3985548	5.0189323	5.4208989	31.99155	22.368448	6.2548389	3	0	0	1	13	32.409	0	0	5.6825762	178.46559	36.76783	0	3.1013999	0	72.114578	23.862217	17.233564	4.4107962	0	0	0	0	187.08467	6.0537701	23.862217	123.08669	19.929829	0	18.511497	0	22.492348	96.823242	54.880001	1.1516362	262.01416	294.61038	3.0915201	5.8366137	-232.52443	-1205.6111	-282.86844	-8.6526499	8.6526499	-1.15601	16.191477	6.4159207	-8.0589771	3.2013116	0.026160676	-6.9466767	-0.096978784	0.54678571	1.1466002	6.0982776	11.260289	5.338347	-234.18767	-1198.8561	-286.05798	-9.5834398	9.5834398	-1.37181	1.0894964	5204.5386	3.9166019	4.7753186	-210.34509	-1147.8212	-278.63617	-9.1655598	9.1655598	-1.60313	477.63516	196.26311	281.37204	400.68616	76.949005	408.22726	585.81659	85.108925	177.58931	0.41090593	0.5890941	0.83889586	0.16110414	0.85468429	1.2264938	268.19736	1.5202812	0.026963869	4.2365179	1.0913926	0.69566494	223.17188
0	O=C(O)C(C)=CC=Cc1ccccc1	159	9	0.44444445	0.80000001	5	3.0164735	7.2595115	361	15	6	26	34.172333	1.3143204	12	5	0.1923077	6	26	3	7	0.26923078	17	0	7.9742641	7.1188021	4.3324313	3.9047005	0	188.226	14	0	12	0	0	0	0	2	0	0	14	10.388906	8.3889055	6.6983771	5.5436769	0	0.59167278	4.8073549	62	2.0404265	1.1084204	-1.1084204	0.25887555	0.29567581	15.004698	34.123089	0	0	10.324173	14.708499	0	20.956217	98.03923	0	0	0	13.566921	7.7675405	0.78382653	0.65424806	0.099465825	0.2161735	0.34575191	0.11670768	168.12323	140.32991	21.334461	46.367134	74.160461	25.032671	1.109	-1.11	1.109	-1.11	0.25879171	0.29549551	0.78382653	0.65424806	0.099465825	0.2161735	0.34575191	0.11670768	168.12323	140.32991	21.334461	46.367134	74.160461	25.032671	0.25879171	0.29549551	12.071428	6.4775085	4.8888888	8.2219591	4.2665191	3.1379752	2.5056531	30.725515	14.076484	5.6849413	2	0	0	2	11	0	0	0	0	160.29349	14.708499	27.133842	2.7307	0	7.7454643	23.862217	25.385227	3.185575	3.185575	0	123.50229	17.643185	33.326015	5.6868801	23.862217	0	25.385227	6.37115	0	123.50229	25.388649	33.326015	37.299999	0.68860823	214.49037	273.34265	2.915	4.8185186	-101.54777	-527.43811	-41.636162	-9.1260204	9.1260204	-0.83039999	36.297443	4.1318073	-0.67527938	24.881857	0.1093167	-5.2658582	0.27182841	1.7635632	0.36881703	5.13907	25.557137	4.5774169	-101.80353	-522.67438	-42.190578	-9.12537	9.12537	-0.75836003	0.65454346	2125.28	3.3602245	4.5448184	-95.115089	-517.2453	-43.505291	-9.22614	9.22614	-0.90862	419.40271	221.9794	197.42331	332.33505	87.067665	246.17516	219.13988	24.556095	27.035286	0.52927506	0.47072491	0.79240078	0.20759921	0.58696604	0.52250469	230.17804	0.95131201	0.053417895	3.3307309	1.2622018	0.76980895	197.85938
0	O=C(OC)C=Cc1ccc(C=CC(=O)OC)c(N)c1	159	13	0.46153846	0.85714287	7	3.4212208	8.152338	844	24	6	34	53.06741	1.5608062	15	9	0.2647059	6	34	4	11	0.32352942	24	0	10.751796	8.5414515	5.4810696	3.559401	0	261.27701	19	0	14	0	0	0	1	4	0	0	19	14.250712	9.8364992	9.0620804	5.0993195	0	0.48546076	5.2479277	86	2.2418802	1.7217119	-1.7217119	0.16631484	0.18307164	81.204674	55.45002	17.238026	0	0	29.416998	0	41.181789	24.509808	0	0	0	27.133842	11.658631	0.76299185	0.36305186	0.1347926	0.23700814	0.63694811	0.10221554	219.58432	104.48407	38.792473	68.209473	183.30972	29.416998	1.722	-1.721	1.722	-1.721	0.16608594	0.18303312	0.76299185	0.36305186	0.1347926	0.23700814	0.63694811	0.10221554	219.58432	104.48407	38.792473	68.209473	183.30972	29.416998	0.16608594	0.18303312	17.052631	9.03125	6.3209877	12.278368	6.3731961	4.3907285	4.1185498	38.949894	21.486105	7.2251348	2	0	0	1	11	27.133842	0	0	17.742489	186.3934	41.124062	0	1.6411999	32.897186	15.490929	69.724205	0	6.37115	70.767738	0	88.215919	35.286369	2.7567475	7.2954402	69.724205	0	0	6.37115	2.7567475	121.11311	50.777298	70.767738	78.620003	0.74469346	287.79379	350.85175	2.4389999	4.074544	-151.21529	-859.94379	-117.07406	-8.8738298	8.8738298	-1.0127	62.472458	13.400368	-2.8971267	33.535336	0.013559329	-5.4583173	0.43877885	2.4126637	0.49961704	12.671753	36.432461	3.4805946	-151.65036	-851.94763	-107.00458	-9.1140404	9.1140404	-1.0804	0.23003335	5290.7666	4.4999609	4.8300719	-139.88319	-843.4823	-106.62698	-8.4874096	8.4874096	-0.96654999	532.18372	380.96539	151.21831	422.47238	109.71133	656.0224	260.2467	229.74709	395.7757	0.71585315	0.28414682	0.79384691	0.20615311	1.2326992	0.48901668	297.9162	1.0053949	0.014521831	4.5857091	1.3673716	0.55260801	259.875
0	O=C(C=Cc1cccc(N)c1)c1ccccc1	159	10	0.5	1	5	3.1493547	7.8420529	584	21	12	30	40.497643	1.3499215	13	4	0.12903225	12	31	2	5	0.16129032	17	0	9.3364515	8.350853	5.3855338	4.8927345	1	223.27499	17	0	15	0	0	0	1	1	0	0	18	12.087576	10.087576	8.2540197	7.0993195	0	0.54234898	5.1699252	82	1.6696876	1.1587049	-1.1587049	0.1605912	0.26084298	8.9080906	46.919247	17.238026	8.458519	0	0	0	38.973251	98.03923	0	0	0	13.566921	6.6511192	0.91531867	0.65854502	0.084681332	0.084681332	0.34145498	0	218.53636	157.23053	20.21804	20.21804	81.52388	0	1.158	-1.158	1.158	-1.158	0.16062176	0.26079446	0.91531867	0.65854502	0.084681332	0.084681332	0.34145498	0	218.53636	157.23053	20.21804	20.21804	81.52388	0	0.16062176	0.26079446	13.432098	6.8052931	4.3017831	8.8478317	4.3527679	2.6871679	2.2654445	36.97031	14.509691	6.9824171	1	0	0	1	13	13.566921	0	0	17.742489	178.31052	15.158071	0	3.1649001	32.897186	5.6876111	0	0	30.233366	0	0	176.43184	17.643185	2.7567475	7.0660901	23.862217	0	0	6.37115	2.7567475	209.32903	23.330795	0	43.09	0.68263149	238.75441	327.07983	3.4300001	4.9823852	-113.84819	-666.54694	34.540211	-8.4349899	8.4349899	-0.49515	65.257782	9.6715021	-0.020116333	36.74157	0.043067973	-3.6714017	0.54899359	2.7936075	0.15439133	15.459041	36.761684	3.5334282	-114.01435	-661.95636	34.476379	-8.9042301	8.9042301	-0.55180001	0.44917417	2886.9912	3.5958593	3.9077137	-105.46306	-652.33813	30.567961	-8.7786303	8.7786303	-0.64651	467.36639	257.54684	209.81953	424.96652	42.399845	298.23926	242.97102	47.727314	55.26823	0.55105984	0.44894016	0.90927923	0.090720788	0.63812733	0.51987267	261.10852	0.94846672	0.033705227	3.5018375	1.665815	0.64290178	235.40625
0	O=C(O)C(=NO)Cc1ccc(OC)cc1	159	9	0.44444445	0.80000001	5	2.9825573	7.4852839	404	19	6	26	42.938404	1.6514771	11	7	0.26923078	6	26	2	8	0.30769232	18	0	8.1746454	6.0165076	4.2421842	2.7784741	0	209.20099	15	0	10	0	0	0	1	4	0	0	15	11.259149	6.8449349	7.1682339	3.7828231	0	0.56650949	4.9068904	68	2.2957358	1.5475934	-1.5475934	0.19905131	0.22480851	42.229744	38.316223	6.6995511	0	20.648346	0	14.708499	26.718348	24.509808	10.885262	0	0	24.733065	10.271297	0.67976898	0.44200671	0.1593134	0.32023102	0.55799329	0.16091764	149.35893	97.117775	35.00436	70.361206	122.60236	35.356846	1.548	-1.548	1.548	-1.548	0.19896641	0.2248062	0.67976898	0.44200671	0.1593134	0.32023102	0.55799329	0.16091764	149.35893	97.117775	35.00436	70.361206	122.60236	35.356846	0.19896641	0.2248062	13.066667	6.5540166	4.1652894	9.6408052	4.7202435	2.9407833	3.0337965	29.242723	14.899277	5.4468131	4	0	0	3	7	10.885262	0	0	0	116.90944	32.370327	44.099365	1.15247	10.999887	10.502212	49.46632	25.385227	3.185575	73.652138	0	70.572739	0	5.2434282	5.4397602	23.862217	30.39975	50.98933	8.4290028	0	89.441139	10.502212	35.383869	79.120003	0.79304951	219.72014	263.79309	1.428	4.5509696	-126.57452	-656.11591	-100.8549	-9.0830402	9.0830402	-0.36502999	52.338329	13.449258	-2.3838716	30.207182	0.090001591	-5.9564281	0.88970876	2.1715212	6.4770918	5.5306582	32.591053	4.468441	-127.00731	-651.55261	-107.52705	-8.9572296	8.9572296	-0.40292001	0.48179835	2255.425	3.2834644	4.1148801	-116.62307	-640.78119	-95.080292	-9.1738005	9.1738005	-0.57890999	413.03839	264.50815	148.53024	267.41873	145.61964	409.45859	229.92482	115.97789	179.53377	0.640396	0.35960397	0.64744282	0.35255718	0.99133301	0.55666697	224.82237	1.080357	0.12388512	3.0989208	1.149931	1.090737	193.64062
0	Brc1ccc(NN=C([S+2]([O-])([O-])c2ccccc2)C(=O)c2sccc2)cc1	159	12	0.5	1	6	3.3320544	9.1373024	1653	39	17	39	74.211433	1.9028573	13	6	0.14634146	17	41	2	7	0.17073171	22	0	16.513613	9.9282036	10.614935	5.1873927	0	449.349	26	1	18	0	0	0	2	3	0	2	28	18.570704	11.949383	12.4812	7.5244045	0	0.41210872	5.8073549	134	1.6608343	2.1855066	-2.1855066	0.19021316	0.2127959	37.726952	46.919247	0	28.379631	0	12.643121	8.6756124	53.204216	120.83321	14.230966	3.8753545	0	13.566921	32.016521	0.82019013	0.63892835	0.12251251	0.17980988	0.36107165	0.057297371	305.16959	237.72719	45.583443	66.902176	134.34456	21.318733	2.187	-2.1849999	2.187	-2.1849999	0.1902149	0.21281464	0.82019013	0.63892835	0.12251251	0.17980988	0.36107165	0.057297371	305.16959	237.72719	45.583443	66.902176	134.34456	21.318733	0.1902149	0.21281464	20.727041	9.4674559	5.2992001	18.252987	8.292944	4.6240869	5.8219619	53.80431	25.87569	10.916771	4	0	0	1	17	55.004482	0	0	9.4210396	265.68488	30.346483	0	4.6661	0	72.869431	6.8792672	0	25.220617	18.213741	0	212.94614	0	79.988525	10.8201	72.033905	16.663008	1.5507339	1.3584013	23.700081	209.89104	6.8095174	84.111046	75.599998	0.93364245	372.07175	481.28595	4.724	6.8421955	-199.32945	-1439.5979	52.98045	-9.1227703	9.1227703	-1.10964	57.411861	14.377584	-1.2910295	37.348351	0.052452076	-14.112665	-0.093468271	2.7918181	1.5278219	2.9351225	38.639381	7.7236905	-202.12431	-1423.1997	169.54704	-9.3565197	9.3565197	-2.0010099	2.1447794	8487.5244	4.3460894	7.6710577	-184.71086	-1397.9775	57.040279	-9.0367298	9.0367298	-1.06927	599.54163	274.61185	324.92978	510.40503	89.136589	600.57611	709.97156	50.317921	109.39544	0.45803633	0.54196364	0.85132545	0.14867456	1.0017254	1.1841906	390.35712	1.2695155	0.23819795	3.1270044	1.870917	1.5261509	353.95312
0	s1cccc1C1=Nc2[nH0]([nH0]c(c2)c2sccc2)C(=C1)C(F)(F)F	159	10	0.5	1	5	3.1280067	8.7772255	1115	34	15	31	59.466953	1.9182887	8	3	0.088235296	15	34	2	3	0.088235296	17	0	13.043826	8.1188021	8.339323	3.8153841	0	351.37601	23	0	15	0	3	0	3	0	0	2	26	16.026733	9.6209555	11.020988	5.4048314	0	0.46357921	5.7004399	130	1.508094	1.6997159	-1.6997159	0.25557336	0.13452557	20.785675	38.991417	6.6995511	50.7118	0	0	9.0455017	20.624107	49.019615	28.461931	45.146946	5.6825762	0	0	0.94647628	0.54124957	0.020651212	0.05352373	0.4587504	0.032872517	260.44104	148.93518	5.6825762	14.728078	126.23395	9.0455017	1.699	-1.699	1.699	-1.699	0.25544438	0.13478516	0.94647628	0.54124957	0.020651212	0.05352373	0.4587504	0.032872517	260.44104	148.93518	5.6825762	14.728078	126.23395	9.0455017	0.25544438	0.13478516	16.467455	6.3786983	3.2544379	12.78442	4.890944	2.4719486	2.7186036	42.505344	20.214657	8.6017256	2	0	0	0	16	15.103616	0	0	0	223.08192	31.289217	0	5.2107	0	28.955841	0	0	1.3584013	16.78553	0	144.36302	0	109.76363	8.6384001	0	80.105446	7.7595162	1.3584013	9.1998167	137.49113	2.7567475	62.555374	30.18	0.92582762	275.16913	379.52637	3.90976	2.721482	-194.79802	-1175.8538	22.01226	-8.9180603	8.9180603	-1.40168	34.630215	12.098511	0.10493802	21.468033	0.000202292	-2.4642835	-0.27597174	2.5047224	0.41545624	-1.1652822	21.363096	3.5581148	-197.10446	-1177.3271	-15.38851	-9.04175	9.04175	-1.55884	0.49583012	5568.1733	3.9807997	3.2394152	-176.81679	-1132.7322	-0.45809001	-9.1499701	9.1499701	-1.75669	536.82166	282.74414	254.07751	523.38428	13.43735	480.38229	431.6777	28.66663	48.704601	0.52670032	0.47329968	0.97496867	0.025031313	0.89486384	0.80413616	305.83731	1.1915468	0.004888751	3.9854336	1.8658471	0.27865994	294.89062
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1c[nH0]ccc1)c1ccccc1[N+](=O)[O-]	159	11	0.45454547	0.83333331	6	3.2698972	8.8872375	1304	39	17	36	66.984619	1.8606838	12	3	0.07692308	17	39	1	3	0.07692308	21	0	13.257539	8.5330153	8.1716356	3.3213673	0	340.367	24	0	15	0	0	0	6	2	0	1	27	16.518297	9.957819	11.737184	4.7996597	0	0.44886449	5.7548876	130	1.4384047	1.8706272	-1.8706272	0.15446831	0.15397534	47.955273	94.763939	0	24.357187	0	6.6995511	0	36.764713	44.270424	18.842079	0	0	39.613625	0	0.85216057	0.44527811	0.12645331	0.1478394	0.55472189	0.021386087	266.95361	139.49084	39.613625	46.313175	173.77596	6.6995511	1.872	-1.87	1.872	-1.87	0.15438034	0.1540107	0.85216057	0.44527811	0.12645331	0.1478394	0.55472189	0.021386087	266.95361	139.49084	39.613625	46.313175	173.77596	6.6995511	0.15438034	0.1540107	17.415638	7.7091413	3.6183696	12.919291	5.6386986	2.6197908	3.0353329	45.505516	23.254484	8.9411058	3	0	0	0	13	24.524654	0	0	0	208.51326	71.68734	0	2.8139999	3.1243138	59.096252	0	67.739746	0	0.69307917	0	145.80132	0	55.743786	8.9758396	7.0856161	52.010635	54.752399	0	11.02699	158.29857	16.804737	32.21954	92.660004	0.84067124	313.26678	404.87527	3.0190001	11.531809	-180.18307	-1260.2593	183.4241	-8.5183401	8.5183401	-1.13916	83.976685	12.735309	1.3915399	40.68211	0.39900991	-6.7363911	0.86995625	3.1402626	0.52001095	26.15004	39.290569	11.624729	-182.0215	-1257.7355	131.86064	-9.2135401	9.2135401	-1.2901	1.9186937	4475.626	3.6262116	12.404183	-160.58122	-1219.5997	132.87424	-9.0107899	9.0107899	-1.33851	532.22443	290.71552	241.50887	448.58939	83.635025	544.21948	451.62158	49.206657	92.597885	0.54622734	0.45377263	0.8428576	0.1571424	1.0225376	0.84855485	323.6644	1.1760873	0.12555778	3.1965837	1.8628711	1.1326817	289.40625
0	O=[N+]([O-])c1ccc2OC3(N(Cc4ccccc4)c4ccccc4C3(C)C)C=Cc2c1	159	13	0.46153846	0.85714287	7	3.3949726	9.5492573	2226	59	18	52	75.464081	1.4512323	22	5	0.089285716	18	56	2	5	0.089285716	36	0	16.909184	14.79001	10.00075	8.2403049	0	398.46201	30	0	25	0	0	0	2	3	0	0	34	20.93251	17.070704	14.421471	11.141378	0	0.38632196	6.0874629	172	1.4170192	1.8582336	-1.8582336	0.14629284	0.17087212	80.733315	72.201958	0	0	0	6.6995511	0	41.181789	147.78949	0	0	0	33.931049	2.503756	0.88797462	0.58540815	0.094625801	0.11202539	0.41459185	0.017399583	341.90656	225.40608	36.434803	43.134354	159.63483	6.6995511	1.86	-1.854	1.86	-1.854	0.14623655	0.17152104	0.88797462	0.58540815	0.094625801	0.11202539	0.41459185	0.017399583	341.90656	225.40608	36.434803	43.134354	159.63483	6.6995511	0.14623655	0.17152104	21.82526	8.4082842	3.66482	15.897132	6.0524311	2.6159568	3.2072098	63.275448	29.202555	11.497917	0	0	0	0	23	0	0	0	0	311.08899	58.292427	0	5.9611001	14.124202	7.0856161	0	50.935009	9.5567245	0	0	229.36139	17.643185	95.848534	11.77874	7.0856161	10.999887	54.059322	14.800153	5.513495	247.80098	17.643185	66.652031	58.290001	0.7263326	385.04089	548.59442	7.0479999	5.1692553	-211.30177	-1794.4789	92.16111	-8.4545698	8.4545698	-1.05839	110.23145	28.606867	-3.9813013	62.826908	0.041845798	-2.1545012	0.87860143	8.8077002	0.37734652	9.0695333	66.808205	5.2864032	-211.69315	-1780.2197	90.673058	-8.5418997	8.5418997	-1.24852	1.0654204	6358.4355	3.9946771	5.0450125	-195.21931	-1763.4618	51.936321	-8.3978004	8.3978004	-1.15745	620.46301	365.44394	255.01904	534.30707	86.155937	679.72577	472.8053	110.42491	206.92046	0.58898592	0.41101411	0.86114252	0.1388575	1.0955138	0.76202017	415.36136	1.0221889	0.18569933	3.084259	2.338114	1.329095	389.8125
0	[S+2]([O-])([O-])([O-])[O-].[N+]c1ccccc1C=Cc1ccccc1[N+]	159	9	0.8888889	8	1	2.9275658	7.7743769	488	21	12	37	65.446808	1.7688326	16	4	0.10810811	12	37	1	5	0.13513513	24	0	12.045454	7.7735028	7.272491	4.5653839	0	308.358	21	0	14	0	0	0	2	4	0	1	21	15.880469	9.3804693	9.7708569	6.6161566	0	0.45371634	5.3923173	98	0.0000000178	3.0849273	-3.0849273	0.11371648	0.14744295	4.4170794	42.653858	13.399102	0	0	0	51.714077	73.529427	49.019615	0	16.512768	0	0	66.243912	0.6284669	0.64665288	0.20864893	0.37153313	0.35334712	0.16288419	199.53185	205.30573	66.243912	117.95799	112.18412	51.714077	3.0899999	-3.085	3.0899999	-3.085	0.11359223	0.14748785	0.6284669	0.56945419	0.20864893	0.37153313	0.43054584	0.16288419	199.53185	180.79591	66.243912	117.95799	136.69392	51.714077	0.11359223	0.14748785	19.047619	9.2091837	8.8888893	15.571851	7.4477539	7.1292105	5.522634	43.616688	23.243313	8.1798344	0	4	2	0	12	64.033043	64.033043	35.484978	35.484978	162.50203	29.911869	0	0.2658	65.794373	96.343376	9.3141327	0	6.37115	0	0	141.14548	35.286369	5.513495	7.7382798	96.343376	0	65.794373	6.37115	5.513495	141.14548	35.286369	9.3141327	123.56	0.80333233	317.48984	383.8486	1.972	2.8069899	-169.25645	-1122.7788	-127.79661	-8.3752203	8.3752203	-0.38306999	-15.158863	44.075535	-175.28682	-75.563675	0.039633464	-46.079865	-1.9837613	7.8798862	17.923286	10.393517	99.723152	4.1195889	-170.87544	-1094.4348	58.608879	-8.8384304	8.8384304	-1.6147701	3.779063	3503.812	3.3708761	13.977248	-155.64314	-1109.0093	-89.439041	-8.9950895	8.9950895	-0.97978002	496.22049	249.27716	212.64622	350.57321	145.64726	770.26642	656.01361	36.630936	114.25282	0.50235164	0.42853174	0.70648682	0.29351321	1.5522665	1.3220204	296.55115	1.1297104	0.038801212	3.0061374	2.0423563	0.59214962	272.95312
0	O=C(N1C(Cc2c3ccccc3[nH]c2C1(C)C)C(=O)O)C	159.5	8	0.375	0.60000002	5	2.8166351	8.5401697	790	40	9	39	60.31715	1.5465935	18	6	0.14634146	10	41	2	6	0.14634146	29	0	12.304782	10.093858	6.9650946	5.1278272	0	286.33099	21	0	16	0	0	0	2	3	0	0	23	15.361443	11.076985	9.8362408	6.3323517	0	0.48250595	5.523562	118	1.9300579	1.8390291	-1.8390291	0.15374501	0.19349949	89.975876	21.326929	3.1459606	8.6190128	23.273705	14.708499	0	51.958797	36.764713	0	0	0	27.133842	7.9044313	0.74361849	0.43453887	0.12302256	0.25638151	0.56546116	0.13335897	211.79129	123.76178	35.038273	73.020477	161.04999	37.982204	1.841	-1.8380001	1.841	-1.8380001	0.15372081	0.19368879	0.74361849	0.43453887	0.12302256	0.25638151	0.56546116	0.13335897	211.79129	123.76178	35.038273	73.020477	161.04999	37.982204	0.15372081	0.19368879	15.879017	5.5709877	2.4913495	12.002859	4.1474338	1.8330995	2.3705268	44.768272	24.233727	7.9062395	3	0	0	3	12	13.566921	0	0	5.6825762	178.38445	41.057133	27.133842	2.5722699	0	16.128561	68.491928	25.385227	5.9423227	18.868406	0	75.289841	0	99.978043	7.9089499	47.724434	3.1243138	42.170757	9.9242916	4.7171016	89.441139	13.004248	99.978043	73.400002	0.74461091	284.81177	384.53775	2.257	3.0829549	-159.17804	-1139.2872	-61.28167	-8.5434704	8.5434704	-0.05204	50.052486	8.8118906	-3.6496491	33.405617	0.12240246	-1.0879867	0.11403437	9.46492	0.7310887	-1.8663772	37.055264	3.0439429	-159.59544	-1130.4169	-58.227589	-8.6408396	8.6408396	-0.23136	0.53033423	2873.8743	3.1681058	3.8331769	-146.53604	-1116.5297	-96.283867	-8.74049	8.74049	-0.36862001	486.54428	307.46268	179.08162	393.59741	92.946861	566.03876	329.15201	128.38106	236.88678	0.63193154	0.36806849	0.80896527	0.19103473	1.163386	0.67650986	297.70483	1.073909	0.13158818	2.8904111	1.7051853	1.0484991	266.625
0	[nH0]1c2ccccc2[nH0](c2ccccc2NCc2ccccc2)c1c1ccccc1	159.5	13	0.46153846	0.85714287	7	3.43132	9.452466	2165	46	27	50	62.987823	1.2597564	21	5	0.09259259	28	54	0	5	0.09259259	26	0	15.993839	14.599412	9.8012085	8.0796213	0	375.47501	29	0	26	0	0	0	3	0	0	0	33	19.468044	17.47648	14.398979	11.674234	0	0.39679351	6.044394	156	1.3067938	1.8057745	-1.8057745	0.081062861	0.16094649	30.631187	96.875603	19.809576	0	0	0	0	51.228157	171.56865	0	0	5.6825762	0.13689101	0	0.9845199	0.60813093	0.015480079	0.015480079	0.39186904	0	370.11319	228.61627	5.8194671	5.8194671	147.31636	0	1.807	-1.8049999	1.807	-1.8049999	0.080796897	0.16121884	0.9845199	0.60813093	0.015480079	0.015480079	0.39186904	0	370.11319	228.61627	5.8194671	5.8194671	147.31636	0	0.080796897	0.16121884	20.877869	10.08	4.7689595	13.903122	6.6061068	3.0886621	3.1670866	63.062653	26.917347	11.84788	1	0	0	1	21	5.6825762	0	0	5.6825762	309.2695	37.988766	0	6.5710001	0	36.695374	0	0	3.185575	0	0	330.13583	0	21.196325	12.04797	0	18.684622	0	3.185575	33.326015	336.01691	0	0	29.85	0.679721	375.93265	552.39575	6.7589998	3.1242552	-183.66556	-1557.5336	164.55765	-8.3991804	8.3991804	-0.26012	107.58459	10.411664	0.77418602	64.704735	0.077598825	0.17685795	0.45199183	7.310854	0.33744854	24.627745	63.930546	3.6244907	-183.8445	-1546.1495	138.28238	-8.5288095	8.5288095	-0.27023	0.33142275	5681.312	3.8898585	3.6033187	-168.62015	-1528.1683	131.25845	-8.5588598	8.5588598	-0.42849001	647.14453	372.5304	274.61414	634.3125	12.832063	673.16241	495.67853	97.916237	177.48387	0.57565254	0.42434746	0.98017126	0.019828744	1.0402042	0.76594716	409.68997	0.96426302	0.22377521	3.3895426	2.123986	1.6034192	389.39062
0	FC(F)(F)C=1N=C2C=CC=CC2=NC(=O)C=1NNC=1=NN=C(C=1)c1ccccc1	159.5	14	0.5	1	7	3.5882277	9.4196863	2314	48	6	41	75.664795	1.8454828	12	5	0.11363637	6	44	9	5	0.11363637	29	0	14.604499	10.273502	8.3780956	5.3153839	1	397.34	29	0	19	0	3	0	6	1	0	0	32	20.43251	12.18987	13.914835	7.5714984	0	0.38828552	6	156	1.3658817	2.3763032	-2.3763032	0.18346336	0.11458797	25.654007	56.052963	13.399102	23.937576	0	12.949531	9.0455017	24.509808	95.205368	9.4210396	39.601261	11.365152	17.442276	0	0.84995592	0.58344501	0.085082173	0.15004407	0.41655499	0.064961903	287.78113	197.54491	28.807428	50.80246	141.03868	21.995033	2.378	-2.3740001	2.378	-2.3740001	0.18334734	0.11457456	0.84995592	0.58344501	0.085082173	0.15004407	0.41655499	0.064961903	287.78113	197.54491	28.807428	50.80246	141.03868	21.995033	0.18334734	0.11457456	22.203125	9.6465025	5.4375181	14.881848	6.3648787	3.5462642	3.2662468	50.514515	21.645485	9.8117409	5	0	0	2	15	43.774151	0	0	18.842079	205.0649	57.637848	0	2.4972	35.776459	22.391241	23.862217	0	3.185575	72.410568	0	176.43184	0	44.880341	10.24934	23.862217	111.77741	43.535973	8.69907	0	176.43184	14.631725	0	90.57	0.85731846	338.58359	463.46838	4.53476	5.3406463	-243.2056	-1646.9587	82.015839	-9.1201496	8.4575901	-5.4130998	106.09373	35.781315	3.687254	49.535778	0.55091828	-7.498528	0.18653592	4.0277171	2.835006	16.011469	45.848526	4.6202192	-242.68474	-1641.3331	36.826241	-9.23491	8.8085699	-5.66047	0.72589302	8870.1543	4.7248111	4.9179912	-217.62103	-1597.5734	39.243408	-9.2051802	8.5050602	-5.5464602	616.51062	274.68063	341.82996	546.00305	70.507553	653.19055	811.50433	67.14933	158.31378	0.44554082	0.55445915	0.88563448	0.11436552	1.059496	1.3162861	361.37045	1.2059449	0.028150847	5.1276131	1.3664519	0.86032188	329.48438
0	O=[N+]([O-])c1cccc(c1)c1oc(cc1)C=CC(=O)c1oc(C)cc1	159.5	14	0.5	1	7	3.6101043	8.8350534	1554	32	16	37	57.975769	1.5669127	13	6	0.15384616	16	39	3	7	0.17948718	20	0	12.761958	10.273502	7.1627941	5.5534182	1	323.30399	24	0	18	0	0	0	1	5	0	0	26	17.104084	12.112519	11.524878	7.8264999	0	0.43739632	5.7004399	124	1.3942524	1.9116077	-1.9116077	0.14218469	0.23892562	39.514507	46.681892	25.375559	8.458519	8.458519	6.6995511	0	92.2771	24.509808	0	0	0	47.497971	5.0075121	0.7777741	0.55600327	0.17244259	0.2222259	0.44399676	0.049783316	236.81738	169.29239	52.505482	67.663551	135.18855	15.158071	1.915	-1.911	1.915	-1.911	0.14203656	0.23914181	0.7777741	0.55600327	0.17244259	0.2222259	0.44399676	0.049783316	236.81738	169.29239	52.505482	67.663551	135.18855	15.158071	0.14203656	0.23914181	18.781065	8.5895061	5.0192595	12.3163	5.5192504	3.1780255	2.8323646	45.458309	20.25769	8.7673302	1	0	0	0	13	13.566921	0	0	0	193.72997	87.93071	0	4.6523199	0	12.773228	0	50.935009	40.208679	19.014692	0	167.42305	17.643185	36.082764	8.7607899	49.962524	0	50.935009	16.346462	11.391144	158.78867	23.330795	33.326015	89.169998	0.78639233	304.48093	411.12305	3.483	5.7877493	-185.82851	-1160.1045	22.98983	-8.9942102	8.9942102	-1.39741	43.428558	10.44488	-4.926733	27.080179	0.025326811	-7.9643674	0.64617586	3.051182	0.36186519	2.1808133	32.006912	5.9552364	-186.31139	-1150.0406	-4.1638398	-9.0365696	9.0365696	-1.13948	1.2327843	7332.8784	4.762464	5.6972404	-171.6134	-1136.7902	-12.01382	-9.0873404	9.0873404	-1.4193701	583.19165	303.35971	279.83197	448.85269	134.33897	580.93384	534.75891	23.527735	46.174942	0.52017152	0.47982848	0.76964867	0.23035133	0.9961285	0.91695219	334.70853	1.1074425	0.012996749	4.3548169	1.9862876	0.49646345	291.9375
0	O=C(O)c1cccc2CCCCc21	159.5	6	0.5	1	3	2.389801	7.1217313	226	19	10	21	28.184917	1.342139	8	2	0.090909094	11	22	1	2	0.090909094	10	0	6.896914	6.0414519	3.9990981	3.5713673	0	172.183	13	0	11	0	0	0	0	2	0	0	14	9.2591486	7.2591486	6.2876935	5.1329932	0	0.64772749	4.8073549	66	2.0540378	1.0013436	-1.0013436	0.29143426	0.3270359	0	32.066242	0	0	10.324173	14.708499	0	16.671984	73.529427	0	0	0	13.566921	7.7675405	0.72504407	0.66140491	0.12651281	0.27495593	0.33859512	0.14844312	122.26765	111.53587	21.334461	46.367134	57.098915	25.032671	1.002	-0.99900001	1.002	-0.99900001	0.29141715	0.32732734	0.72504407	0.66140491	0.12651281	0.27495593	0.33859512	0.14844312	122.26765	111.53587	21.334461	46.367134	57.098915	25.032671	0.29141715	0.32732734	9.5510206	4.0221605	1.92	6.2909389	2.5455513	1.1741184	1.2318391	26.298344	9.7036562	5.064002	2	0	0	2	10	0	0	0	0	117.28508	14.708499	27.133842	2.5380001	0	7.7454643	0	25.385227	27.047791	0	0	128.64822	0	0	5.0907302	23.862217	0	25.385227	3.185575	5.1459289	123.50229	7.7454643	0	37.299999	0.73263937	168.63478	235.0174	2.803	4.7519741	-93.619133	-474.54437	-41.868271	-9.19695	9.19695	-0.89434999	43.54163	3.2169044	-0.090574242	30.346514	0.004842147	-3.7118332	0.080150098	3.4460692	0.098018356	6.4471517	30.437088	4.6769052	-93.804909	-471.98007	-44.9664	-9.0612297	9.0612297	-0.90974998	0.64202011	1035.4277	2.4522502	4.5195942	-87.314644	-464.11469	-45.53093	-9.2792196	9.2792196	-0.97043002	348.98077	169.4211	179.55966	259.01334	89.96743	169.75995	179.38011	10.138563	9.6201611	0.48547405	0.51452595	0.74219948	0.25780052	0.48644498	0.51401144	186.71504	1.0027947	0.0488743	2.1465735	1.7302601	0.47455445	171.70312
0	O=C1OC(=NC1=Cc1oc(C)cc1)c1ccccc1	159.5	11	0.45454547	0.83333331	6	3.1962793	8.1763697	747	24	11	30	45.794724	1.5264908	11	3	0.09375	11	32	3	4	0.125	18	0	10.290761	8.6188021	5.8665519	4.3987174	0	253.25699	19	0	15	0	0	0	1	3	0	0	21	13.242276	10.120955	9.2203465	6.1935067	0	0.51875818	5.3923173	100	1.5065122	1.5155566	-1.5155566	0.21029441	0.30385181	27.259602	34.123089	23.61659	12.949531	0	0	14.708499	43.257484	61.274521	0	0	5.6825762	16.070677	2.503756	0.83861625	0.53340638	0.10046543	0.16138373	0.46659359	0.060918298	202.48082	128.78902	24.25701	38.965508	112.65731	14.708499	1.517	-1.516	1.517	-1.516	0.21028346	0.3040897	0.83861625	0.53340638	0.10046543	0.16138373	0.46659359	0.060918298	202.48082	128.78902	24.25701	38.965508	112.65731	14.708499	0.21028346	0.3040897	13.959184	6.1854935	3.3659606	9.2818594	4.0098972	2.1389596	1.9589107	37.240723	18.135277	7.13626	2	0	0	0	10	19.249496	0	0	0	158.08495	56.282131	0	2.9325199	0	12.560065	34.862103	0	14.083217	29.049623	0	123.50229	17.643185	33.326015	7.0493002	44.36945	16.78553	0	16.839964	0	123.50229	30.203249	33.326015	51.799999	0.75556523	241.44632	335.18878	2.8380001	1.6072603	-140.35101	-815.23065	8.7859097	-8.70996	8.70996	-1.36296	39.944374	17.057487	-3.2010636	18.651178	0.039533343	-2.571877	-0.78437752	1.8585922	0.22934456	3.1219609	21.852242	1.5752416	-140.70824	-813.45215	-18.081341	-8.7996302	8.7996302	-1.31603	0.28080934	3812.2012	3.8797808	1.3903629	-129.54672	-798.20074	-20.152439	-8.8305502	8.8305502	-1.38665	485.10538	290.58057	194.52481	415.94995	69.155411	440.81073	294.8996	96.055763	145.91112	0.59900504	0.40099496	0.8574425	0.14255752	0.90869069	0.60790837	271.53308	1.0531805	0.015202323	4.3488069	1.2930592	0.5361979	240.46875
0	Brc1ccccc1c1oc(cc1)C=C1N=C(OC1=O)c1ccccc1	159.5	14	0.5	1	7	3.5651987	8.9643326	1647	36	17	37	58.536774	1.582075	12	3	0.075000003	17	40	3	4	0.1	20	0	14.564123	10.928204	8.4258823	5.9760675	0	394.224	25	1	20	0	0	0	1	3	0	0	28	17.225405	13.104083	12.20351	8.5993195	0	0.43513325	5.8073549	134	1.2659106	1.7668715	-1.7668715	0.18038271	0.25770196	18.924191	51.184631	23.61659	12.949531	0	0	14.708499	80.389565	98.03923	0	0	5.6825762	16.070677	2.503756	0.87976176	0.62543982	0.074851312	0.12023821	0.37456021	0.045386903	285.10373	202.68581	24.25701	38.965508	121.38345	14.708499	1.7690001	-1.768	1.7690001	-1.768	0.18032786	0.25735295	0.87976176	0.62543982	0.074851312	0.12023821	0.37456021	0.045386903	285.10373	202.68581	24.25701	38.965508	121.38345	14.708499	0.18032786	0.25735295	18.367348	8.3471403	4.2958579	13.577457	6.0865912	3.1004388	3.3056173	49.757515	20.518484	9.9184141	2	0	0	0	16	19.249496	0	0	0	239.99608	56.282131	0	5.1269002	0	12.560065	34.862103	0	8.6343956	29.049623	0	205.76453	17.643185	45.954094	9.9616003	44.36945	16.78553	0	11.391144	11.689501	194.07503	30.203249	45.954094	51.799999	0.8669579	324.06924	454.72104	5.296	2.774092	-183.994	-1183.3385	50.91404	-8.6922998	8.6922998	-1.4601001	64.547752	18.318361	-1.9297308	36.051826	0.055704977	-2.2307975	-0.53955162	3.5275335	0.28950712	7.1338801	37.981556	2.810236	-184.06641	-1178.937	4.26229	-8.7306404	8.7306404	-1.33544	0.37013617	9453.8281	4.8970251	2.2904346	-171.18822	-1163.2892	24.94488	-8.7894201	8.7894201	-1.46243	606.49316	301.59448	304.89871	541.11194	65.381233	533.52063	539.06091	3.3042386	5.5402989	0.49727595	0.50272405	0.89219791	0.10780209	0.87968117	0.88881612	355.18216	1.218327	0.01890232	5.1098938	1.5034575	0.70253736	323.57812
0	Clc1ccc(cc1)C1Sc2[nH0][nH0]c([nH0]2N1)c1ccc(OC)cc1	159.5	14	0.5	1	7	3.4479246	8.7209911	1263	35	17	36	66.011581	1.8336551	13	4	0.1025641	17	39	0	4	0.1025641	22	0	13.80468	9.1961527	8.2869167	4.1814094	0	344.82599	23	0	16	1	0	0	4	1	0	1	26	15.811191	10.698306	11.241515	5.932653	0	0.46357921	5.7004399	126	1.3316895	1.5502251	-1.5502251	0.13434215	0.2244267	31.725943	59.64315	13.741035	11.190562	13.166624	0	0	75.737961	73.852371	18.842079	0	3.8753545	0	2.503756	0.93576372	0.57451093	0.020964688	0.064236261	0.42548907	0.043271575	284.73309	174.81152	6.3791108	19.545734	129.46732	13.166624	1.55	-1.552	1.55	-1.552	0.13419355	0.2242268	0.93576372	0.57451093	0.020964688	0.064236261	0.42548907	0.043271575	284.73309	174.81152	6.3791108	19.545734	129.46732	13.166624	0.13419355	0.2242268	16.467455	7.0869246	3.3833141	13.609815	5.8031993	2.751097	3.4339333	47.11031	21.467691	9.2699661	2	0	0	1	15	18.842079	0	0	9.4210396	229.08139	35.319462	0	3.8489001	10.999887	52.990814	0	0	3.185575	36.076946	0	150.15958	2.3471277	76.61161	9.1872702	0	46.102474	0.69307917	10.776131	26.90233	141.14548	0	106.75205	51.970001	0.83243388	304.27884	414.23831	4.158	6.6787119	-170.81538	-1125.5333	138.77756	-8.4794502	8.4794502	-0.86733001	64.709236	15.214935	1.7974901	39.167233	0.014014238	-3.2427921	-0.76732951	5.751781	0.28131044	5.328599	37.369743	5.9670415	-171.76152	-1122.4458	78.102173	-8.88342	8.88342	-0.76134998	0.65595388	6346.3379	4.2900424	7.15834	-153.39876	-1094.3516	112.2214	-8.8636303	8.8636303	-1.08167	566.48315	277.92004	288.56314	545.86926	20.613943	430.77609	447.84998	10.643074	17.073891	0.49060601	0.50939399	0.96361065	0.036389329	0.76043934	0.7905795	333.85986	1.1415716	0.064899333	3.803458	1.9043521	0.96894413	302.0625
0	O=C1c2ccccc2[N+]([O-])=C1c1[nH0]cccc1.O=C(O)C(=O)O	159.5	8	0.75	3	2	2.7209797	8.0369692	502	32	12	33	57.132591	1.7312906	10	4	0.11764706	12	34	4	4	0.11764706	18	0	11.540649	8.1188021	6.2872047	4.1160254	1	314.25299	23	0	15	0	0	0	2	6	0	0	24	16.982763	9.6983061	10.930429	5.8914113	0	0.43892586	5.5849624	114	0.0000000129	2.7312462	-2.7312462	0.13041528	0.20108034	29.00082	36.331627	6.6995511	0	27.347897	15.158071	29.416998	36.764713	36.764713	0	0	5.6825762	40.700764	32.500603	0.49115038	0.51427007	0.26616859	0.50884962	0.4857299	0.24268101	145.56142	152.41336	78.883942	150.80692	143.95497	71.922966	2.7309999	-2.73	2.7309999	-2.73	0.13035518	0.2010989	0.49115038	0.51427007	0.26616859	0.50884962	0.4857299	0.24268101	145.56142	152.41336	78.883942	150.80692	143.95497	71.922966	0.13035518	0.2010989	19.326389	8.909091	4.7593293	12.928	5.840044	3.072	3.2826126	40.079929	16.74407	7.8791132	7	0	0	4	9	36.215019	0	0	0	133.16751	57.974171	54.267685	1.0646	0	44.767403	47.724434	77.60659	29.804539	0	0	140.71664	0	2.7567475	7.7677498	75.633232	16.78553	77.60659	5.9423227	2.7567475	140.71664	23.935287	0	133.31	0.84700322	296.36832	371.01749	1.103	3.08711	-190.38989	-1103.842	-88.71331	-8.7201405	8.7201405	-1.56741	73.575111	27.333008	4.2223573	39.58604	0.03496303	-19.176662	-0.74769753	2.2405753	1.7124802	5.1282244	35.363686	3.4036064	-190.91841	-1092.3042	-109.15768	-8.8596497	8.8596497	-1.5426199	1.2909212	7245.4111	4.8016644	3.3454404	-174.10773	-1079.3816	-127.32737	-8.8859501	8.8859501	-1.56367	559.9491	310.05975	249.88936	293.0314	266.91769	846.77313	682.19794	60.170391	164.57523	0.55372846	0.44627154	0.52331793	0.47668204	1.5122324	1.2183213	317.20657	1.1712201	0.006433562	4.6387935	1.7241567	0.37207526	268.3125
0	s1cccc1C(=O)C1=NOC2C(=O)N(C(=O)C12)c1ccc(C)cc1	159.5	12	0.5	1	6	3.2842274	8.8806944	1285	40	11	36	63.610882	1.766969	12	4	0.1025641	11	39	4	4	0.1025641	24	0	13.448318	9.6961527	8.220623	4.9760675	0	340.35901	24	0	17	0	0	0	2	4	0	1	27	16.84457	11.1459	11.575387	6.6185918	0	0.44886449	5.7548876	134	1.4792427	1.995868	-1.995868	0.13379481	0.14342016	21.326929	36.557255	6.6995511	33.124065	12.949531	12.949531	0	47.442085	51.228157	25.116228	0	5.9023595	40.700764	0	0.75339097	0.57956344	0.15851593	0.24660905	0.42043659	0.088093109	221.49426	170.38959	46.603123	72.502182	123.60686	25.899061	1.997	-1.995	1.997	-1.995	0.13370055	0.14335839	0.75339097	0.57956344	0.15851593	0.24660905	0.42043659	0.088093109	221.49426	170.38959	46.603123	72.502182	123.60686	25.899061	0.13370055	0.14335839	17.415638	6.9575	3.0214031	13.029748	5.1346059	2.2078848	2.7876091	46.229515	22.168484	8.949049	4	0	0	0	13	51.586025	0	0	0	178.86479	53.659042	0	2.18362	3.1243138	18.961926	65.411842	0	32.81699	19.399862	0	121.67512	0	67.360451	8.8119497	82.805412	19.399862	7.53511	11.012626	2.7567475	121.67512	18.961926	64.603706	76.040001	0.83645874	293.99646	406.90469	1.896	4.6640716	-183.30817	-1255.0757	10.90606	-8.9823103	8.9823103	-1.02224	306.34778	173.25528	-4.7896428	68.734062	0.45987624	-4.4168372	-3.1143229	59.263996	0.48047534	8.7855587	73.316368	4.528162	-185.24028	-1241.3844	-38.048538	-9.4157	9.4157	-1.0724	0.73606193	4759.8428	3.7396219	1.7562556	-168.2388	-1163.765	5.73491	-8.8354502	8.8354502	-1.0166301	545.68225	274.00354	271.67868	426.73141	118.95083	547.18512	541.99896	2.3248646	5.1861119	0.50213021	0.49786976	0.78201449	0.21798553	1.0027541	0.99325019	323.62045	1.1443644	0.057530086	3.7416518	1.8946629	0.89745128	297.42188
0	Clc1ccccc1NN=C(C#N)c1scc([nH0]1)c1ccccc1	159.5	13	0.46153846	0.85714287	7	3.4686799	8.7325306	1321	32	17	34	57.433121	1.6892095	11	5	0.1388889	17	36	1	6	0.16666667	17	1	13.473782	9.2735023	8.0311689	4.7767091	0	338.82199	23	0	17	1	0	0	4	0	0	1	25	16.070704	11.242276	11.275188	6.9494896	0	0.45137304	5.643856	116	1.4505833	1.4686944	-1.4686944	0.12339738	0.17481703	0	69.248322	20.299505	35.079182	0	0	0	26.718348	129.59724	0	31.038883	0	5.6825762	0	0.98211139	0.60767668	0.017888634	0.017888634	0.39232329	0	311.98148	193.03705	5.6825762	5.6825762	124.62701	0	1.4680001	-1.47	1.4680001	-1.47	0.12329701	0.17482993	0.98211139	0.60767668	0.017888634	0.017888634	0.39232329	0	311.98148	193.03705	5.6825762	5.6825762	124.62701	0	0.12329701	0.17482993	17.811199	8.909091	4.7593293	13.254134	6.5335236	3.4517233	3.7650518	46.734722	17.365276	9.52285	3	0	0	1	15	32.846104	0	0	9.4210396	236.43137	28.774267	0	4.8295841	0	37.430504	0	47.661102	0.92957383	16.663008	0	184.04759	0	73.183083	9.5114698	0	64.507896	0	17.531321	30.087906	174.60468	2.7567475	70.426331	61.07	0.8068909	317.66406	419.91055	4.3769999	4.4653368	-161.31982	-1020.7704	166.58604	-8.5710602	8.5710602	-1.0935301	64.973198	12.857295	2.1435478	43.948551	0.000197259	-4.4946346	0.67672771	3.7077281	0.56000954	3.7827032	41.805	4.2057438	-162.05586	-1019.6172	146.05922	-8.8647003	8.8647003	-1.25301	0.86695844	7015.0552	4.5501924	3.4382403	-144.45384	-990.78369	165.84448	-8.86483	8.86483	-1.4743299	574.74249	276.37018	298.37231	570.30927	4.4332356	405.71143	438.6073	22.002132	32.895874	0.48085913	0.51914084	0.99228656	0.007713429	0.70590121	0.76313704	336.70053	1.0809336	0.0000804	4.8620224	1.6077366	0.043591604	313.45312
0	O=C1N(N=C(C1)c1ccc(N)cc1)c1ccccc1	159.5	11	0.45454547	0.83333331	6	3.1555181	8.181551	725	27	12	32	48.536037	1.5167512	13	3	0.088235296	12	34	2	3	0.088235296	20	0	10.283285	8.4032593	6.0527773	4.6891575	0	251.289	19	0	15	0	0	0	3	1	0	0	21	13.242276	9.957819	9.2371836	6.5993195	0	0.51875818	5.3923173	100	1.5574994	1.3844861	-1.3844861	0.1833145	0.21831541	15.230323	60.488888	17.238026	0	0	12.949531	0	51.228157	61.274521	0	9.4210396	0	13.566921	6.6511192	0.86628598	0.57304013	0.081508406	0.13371405	0.42695987	0.052205637	214.88095	142.14175	20.21804	33.167572	105.90677	12.949531	1.385	-1.3839999	1.385	-1.3839999	0.18339351	0.21820809	0.86628598	0.57304013	0.081508406	0.13371405	0.42695987	0.052205637	214.88095	142.14175	20.21804	33.167572	105.90677	12.949531	0.18339351	0.21820809	13.959184	6.1854935	3.1911356	9.5810661	4.1478877	2.1011651	2.0916414	39.170307	16.489691	7.3613153	2	0	0	1	11	22.987961	0	0	17.742489	160.29349	33.048183	0	2.4098001	35.898979	8.0155315	23.862217	0	3.185575	16.663008	0	158.78867	18.868406	5.513495	7.5936399	23.862217	16.663008	3.0017917	3.185575	5.513495	210.55424	8.0155315	0	58.689999	0.72705007	248.04852	345.6282	2.6199999	4.712461	-131.74881	-815.43982	76.461487	-8.2389297	8.2389297	-0.47417	65.346008	16.411392	-2.1891546	35.515778	0.0000985	-2.034766	0.49393868	3.5348198	0.11452283	9.3899775	37.704933	3.6934593	-131.97424	-812.0415	52.155708	-8.4093199	8.4093199	-0.66171002	0.31733054	3518.1167	3.7416949	3.9538591	-119.51559	-794.32178	52.883598	-8.3711996	8.3711996	-0.76095998	483.47461	280.20233	203.27225	428.34808	55.126499	388.08026	281.3288	76.930099	106.75146	0.57955962	0.42044041	0.88597852	0.1140215	0.80269003	0.58188951	274.52811	0.96853334	0.003491973	3.8469496	1.6859332	0.2273275	259.45312
0	Clc1c2OC(Oc2c(Cl)c(Cl)c1Cl)c1cc(C)cc(C)c1	159.8	9	0.44444445	0.80000001	5	3.0410764	8.5010815	875	37	12	31	51.757446	1.669595	10	3	0.090909094	12	33	0	3	0.090909094	21	0	14.161471	8.8094015	7.6681657	4.5207257	0	364.05499	21	0	15	4	0	0	0	2	0	0	23	15.309036	9.8948231	9.8799181	5.9375238	0	0.48250595	5.523562	116	1.7232888	1.268646	-1.268646	0.15532735	0.24156842	27.800856	35.14053	16.917038	11.154908	0	0	0	41.912434	155.0925	0	0	0	0	5.0075121	0.98291099	0.68940163	0.017088981	0.017088981	0.31059837	0	288.01828	202.01245	5.0075121	5.0075121	91.013336	0	1.2690001	-1.268	1.2690001	-1.268	0.15524034	0.24132492	0.98291099	0.68940163	0.017088981	0.017088981	0.31059837	0	288.01828	202.01245	5.0075121	5.0075121	91.013336	0	0.15524034	0.24132492	15.879017	5.8938775	2.8125	16.504786	6.1383371	2.9336076	4.8243775	43.39193	16.444071	8.5971537	0	0	0	0	17	0	0	0	0	263.98328	21.924551	0	6.5877399	21.999775	0	0	0	9.5567245	0	0	66.931976	8.5265026	233.73346	8.7866001	0	21.999775	0	28.570084	14.002426	52.929554	0	223.24661	18.459999	0.93736368	293.02579	388.38181	6.5149999	2.5738652	-181.8127	-1073.5219	-30.59012	-9.34375	9.34375	-0.72109997	54.006317	6.4985561	1.6572821	40.140221	0.006103944	-1.4164392	0.88010067	4.5610967	0.16781387	1.9202402	38.482941	3.2091789	-178.69972	-1062.9291	-50.761269	-9.6510096	9.6510096	-1.23256	0.21676859	5283.4727	3.8095725	1.8826436	-164.11784	-1052.1725	-47.681801	-9.0829897	9.0829897	-0.58278	549.89215	206.87766	343.01453	534.47906	15.413105	262.52774	434.94241	136.13687	172.41467	0.37621495	0.62378508	0.97197068	0.028029323	0.47741675	0.79095948	322.50552	1.2103018	0.10380637	3.3778026	1.6131589	1.0882941	300.79688
0	O=C1C(=C)C2CC(OC(=O)C)C3C45COCC(C)(CCC4)C5CC(OC)C13C2OC(=O)C	159.89999	9	0.44444445	0.80000001	5	2.9900899	9.797533	2217	75	0	66	90.208389	1.3667938	34	9	0.12857144	0	70	4	10	0.14285715	66	0	19.478693	16.620956	11.801478	9.0881529	1	446.53998	32	0	25	0	0	0	0	7	0	0	36	23.051678	17.223249	15.113716	9.633317	0	0.36708876	6.1699252	190	1.7230622	2.5641844	-2.5641844	0.1011401	0.14767888	156.3315	95.802002	0	8.458519	0	29.416998	0	37.013794	49.750259	0	0	0	40.700764	10.015024	0.81255001	0.32159865	0.11863651	0.18744999	0.67840135	0.068813488	347.35608	137.47984	50.715786	80.132782	290.00903	29.416998	2.5639999	-2.5650001	2.5639999	-2.5650001	0.10101404	0.14775829	0.81255001	0.32159865	0.11863651	0.18744999	0.67840135	0.068813488	347.35608	137.47984	50.715786	80.132782	290.00903	29.416998	0.10101404	0.14775829	23.728395	8.0149384	3.0836484	21.188831	7.1299305	2.7357984	4.7210908	72.284966	47.707039	11.592759	5	0	0	0	22	45.708275	0	0	0	310.66138	42.88303	0	2.8529	0	21.178539	134.99214	41.852516	13.232388	38.569443	0	0	94.342026	132.07884	11.3399	115.5862	0	13.232388	22.591522	0	94.342026	63.031055	167.46271	88.129997	0.74995112	427.48886	595.42542	2.03	4.6274428	-256.28653	-2382.7083	-216.7057	-8.9270601	8.9270601	0.021500001	818.24103	406.63364	-4.7461405	174.01181	0.66926825	-5.8746195	10.360226	191.76451	0.36047497	35.447273	178.62881	10.805039	-256.99365	-2225.9019	-89.155586	-6.0539198	6.0539198	-2.88012	0.46097383	5838.312	3.6158755	1.9387797	-240.20494	-2250.5339	-195.54971	-9.2045803	9.2045803	-0.16259	621.16504	481.78818	139.37686	507.96378	113.20126	1235.3048	357.50165	342.41132	877.80322	0.77562022	0.22437976	0.81775975	0.18224023	1.9886903	0.57553411	435.99683	1.0479853	0.33476672	2.6506186	2.4413075	1.5336221	426.09375
0	O(Cc1ccccc1)C1CCC2C3CCC4CCCCC4(C)C3CCC21C	160	14	0.5	1	7	3.489162	9.1972923	1822	52	6	65	69.821228	1.0741727	38	5	0.072463766	6	69	0	5	0.072463766	63	0	17.459925	17.051678	11.766578	11.242201	0	366.58899	27	0	26	0	0	0	0	1	0	0	31	18.484917	17.777811	13.110957	12.202708	0	0.41972107	5.9541965	156	1.2751781	1.434947	-1.434947	0.050920151	0.25884837	127.96158	53.979309	0	0	0	0	0	71.819046	116.1725	0	0	0	0	2.503756	0.99327737	0.51148438	0.006722644	0.006722644	0.48851559	0	369.93243	190.4953	2.503756	2.503756	181.94089	0	1.442	-1.433	1.442	-1.433	0.050624132	0.25889742	0.99327737	0.51148438	0.006722644	0.006722644	0.48851559	0	369.93243	190.4953	2.503756	2.503756	181.94089	0	0.050624132	0.25889742	18.992716	7.3562698	3.1455576	17.353994	6.6972675	2.8560863	4.3046055	71.900131	43.457867	11.219334	1	0	0	0	26	2.503756	0	0	0	337.504	0	0	7.2709999	0	0	17.468536	0	20.82876	0	0	88.215919	188.68405	87.578285	11.1568	10.999887	0	17.643185	9.6542244	0	297.82623	0	66.652031	9.2299995	0.64029592	372.43619	572.53058	7.6490002	1.3363402	-181.01735	-1719.3123	-66.619377	-9.4965897	9.4965897	0.44620001	122.48865	28.239269	0.39623782	60.95747	0.007532684	-1.2559501	0.61350858	11.147367	0.037575133	21.523502	60.561234	1.0895054	-181.46672	-1695.1963	-6.9951301	-9.3634996	9.3634996	0.23868001	0.36566463	6545.7212	4.2256064	1.2383041	-171.7901	-1701.8566	-54.68111	-9.59027	9.59027	0.31623	637.88177	455.78714	182.09465	632.03601	5.8457737	657.24506	260.94165	273.69247	396.30341	0.71453226	0.28546771	0.99083567	0.009164352	1.0303556	0.40907523	419.35345	0.90327621	0.12021492	3.7657747	1.9298732	1.3056704	405.84375
0	FC(F)(F)c1cccc(NN=C2C(=O)N(N=C2C(F)(F)F)c2ccccc2)c1	160	13	0.46153846	0.85714287	7	3.5084987	9.3318043	2085	44	12	38	73.205322	1.9264559	10	5	0.125	12	40	3	6	0.15000001	25	0	13.713828	9.1961527	7.6381025	4.7320509	0	400.28198	28	0	17	0	6	0	4	1	0	0	30	20.526733	10.828063	13.070517	6.6935067	0	0.38983503	5.9068904	150	1.6303267	2.410639	-2.410639	0.18176331	0.10926386	6.6995511	47.296566	0	22.018116	0	0	31.040535	49.019615	61.274521	0	94.16925	0	13.566921	0	0.86278218	0.6706869	0.041733447	0.13721779	0.32931307	0.095484346	280.4776	218.0303	13.566921	44.607456	107.05476	31.040535	2.4100001	-2.4100001	2.4100001	-2.4100001	0.18174274	0.10912863	0.86278218	0.6706869	0.041733447	0.13721779	0.32931307	0.095484346	280.4776	218.0303	13.566921	44.607456	107.05476	31.040535	0.18174274	0.10912863	22.68	9.0133333	5.5867767	16.371975	6.42169	3.9433532	3.7548482	45.131931	21.74807	8.6872921	3	0	0	1	18	32.409	0	0	9.4210396	234.0278	39.747734	0	4.7498999	3.0017917	36.420025	23.862217	0	3.185575	33.326015	7.7595162	158.78867	0	95.274178	9.0036697	23.862217	123.08669	18.520824	3.185575	23.401724	158.78867	10.772279	0	57.060001	0.94496244	325.08508	423.59564	4.8035202	0.26253572	-276.2533	-1682.8402	-175.10925	-9.1319599	9.1319599	-1.63969	82.407028	26.410141	2.9684515	44.673824	0.004694027	-5.5009561	0.18566744	4.5190873	0.86048335	6.6136136	41.705372	1.3627073	-274.93787	-1676.1997	-201.93134	-9.4802198	9.4802198	-1.73195	0.40129188	8523.6211	4.6145468	0.68423605	-249.39207	-1625.6277	-205.74864	-9.0941	9.0941	-1.86857	590.06458	214.48988	375.57468	551.03735	39.027225	516.92065	905.13495	161.08478	388.21432	0.36350241	0.63649762	0.93385941	0.0661406	0.87604082	1.5339592	344.40771	1.271872	0.006785301	4.296236	2.1114469	0.35389361	314.71875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.Nc1ccc(C=Cc2ccccc2)c(N)c1	160	10	0.60000002	1.5	4	2.8339529	9.2945223	1301	70	24	68	127.99451	1.8822722	20	12	0.17391305	24	69	7	13	0.1884058	38	0	23.714293	14.082904	12.425897	7.8688021	0	668.48798	48	0	26	0	0	0	8	14	0	0	49	36.291801	16.827698	22.436243	11.198639	0	0.25379547	6.6147099	234	0.0000000116	4.9552984	-4.9552984	0.063303836	0.070509791	13.399102	132.90323	34.476051	0	37.565384	13.399102	26.798204	28.926888	98.03923	0	0	0	203.58629	28.837318	0.4980242	0.58160192	0.3761321	0.50197577	0.41839811	0.12584369	307.74451	359.38974	232.42361	310.18631	258.54108	77.762688	4.954	-4.9520001	4.954	-4.9520001	0.063383125	0.070476577	0.4980242	0.58160192	0.3761321	0.50197577	0.41839811	0.12584369	307.74451	359.38974	232.42361	310.18631	258.54108	77.762688	0.063383125	0.070476577	44.161598	21.507786	14.161214	30.660728	14.807807	9.6933117	9.4587116	79.123863	28.080139	15.427655	2	0	0	4	22	0	0	0	35.484978	249.90421	274.09973	27.133842	5.2550001	116.56483	42.513699	0	305.61005	6.37115	0	0	211.71822	35.286369	32.540836	16.677679	42.513699	50.770454	305.61005	16.858006	22.05398	277.51257	35.286369	0	367.42001	0.91032523	617.93079	734.33972	6.2709999	5.5283175	-421.68539	-3289.7883	62.014591	-7.7088199	7.7088199	-2.64061	143.43985	28.469267	-36.767914	66.520103	0.099973015	-8.5960321	4.3568158	8.9577732	6.0721302	35.035927	103.28801	3.5642078	-422.76776	-3261.0134	132.94604	-8.4149799	8.4149799	-2.7225001	0.55142456	52317.652	8.8466187	4.6271572	-380.70721	-3226.3196	-22.55615	-7.97997	7.97997	-2.60672	1031.3192	446.42184	584.89734	524.75311	506.56607	2211.574	2896.4116	138.47551	684.83789	0.43286487	0.56713516	0.50881737	0.49118263	2.1444125	2.8084531	627.73175	1.2526199	0.012258511	9.0271111	1.6121994	0.99946517	533.67188
0	O=C(O)C1CCCC1C(=O)O	160	5	0.40000001	0.66666669	3	2.2216802	6.6266689	148	13	0	21	31.367901	1.4937096	10	4	0.19047619	0	21	2	4	0.19047619	19	0	5.9869447	4.276021	3.5826421	2.7271802	0	158.153	11	0	7	0	0	0	0	4	0	0	11	8.4307213	4.4307213	5.1258979	2.8164966	0	0.68403846	4.4594316	52	2.5235581	1.3242275	-1.3242275	0.1989522	0.24998958	34.123089	0	0	0	20.648346	29.416998	0	17.402626	8.701313	0	0	0	27.133842	15.535081	0.39374033	0.44960958	0.27895242	0.6062597	0.55039042	0.32730728	60.227028	68.772865	42.668922	92.734268	84.188431	50.065342	1.322	-1.324	1.322	-1.324	0.19894099	0.25	0.39374033	0.44960958	0.27895242	0.6062597	0.55039042	0.32730728	60.227028	68.772865	42.668922	92.734268	84.188431	50.065342	0.19894099	0.25	9.090909	3.5999999	1.9753087	7.5945787	2.94784	1.588716	2.0352366	22.19593	12.84807	3.7384014	4	0	0	4	5	0	0	0	0	51.842564	29.416998	54.267685	0.57190001	0	15.490929	47.724434	50.770454	8.8215923	0	0	0	56.605217	0	3.61026	47.724434	0	59.592045	0	0	56.605217	15.490929	0	74.599998	0.83060795	152.96129	190.40631	0.164	6.3443117	-100.48324	-478.94839	-192.20618	-11.22092	11.22092	0.50828999	20.496706	9.5892525	-6.9727173	11.609231	0.022810129	-6.6760283	0.061059408	1.4314398	8.8497543	-2.2170863	18.581947	5.3072648	-100.89844	-473.46481	-183.13486	-11.35706	11.35706	0.52111	1.0050172	741.40192	2.1651506	6.4922147	-93.65976	-470.03513	-192.38638	-11.02518	11.02518	0.27564999	309.7403	184.76253	124.97777	154.26964	155.47067	244.25606	165.47057	59.78476	78.785492	0.59650791	0.40349212	0.49806121	0.50193876	0.7885834	0.53422356	163.67613	1.1642272	0.39529753	1.539023	1.4010885	0.9676252	135.84375
0	O=C(Nc1ccccc1)C(Nc1ccccc1N)(c1ccccc1)c1ccccc1	160	11	0.45454547	0.83333331	6	3.1850288	9.5932913	2172	50	24	53	72.571541	1.3692744	23	8	0.14285715	24	56	1	8	0.14285715	31	0	16.455254	14.469655	9.8022003	8.3094015	0	393.48999	30	0	26	0	0	0	3	1	0	0	33	20.813345	17.39913	14.698344	11.965345	0	0.37824166	6.044394	156	1.6288853	2.2440619	-2.2440619	0.11354569	0.14439803	20.098654	81.042336	25.857038	8.6190128	0	12.949531	0	53.436695	183.82356	0	0	0	13.703812	6.7880106	0.91769671	0.63435948	0.050432887	0.082303271	0.36564055	0.031870384	372.87729	257.75208	20.491823	33.441353	148.56657	12.949531	2.2460001	-2.243	2.2460001	-2.243	0.11353517	0.1444494	0.91769671	0.63435948	0.050432887	0.082303271	0.36564055	0.031870384	372.87729	257.75208	20.491823	33.441353	148.56657	12.949531	0.11353517	0.1444494	23.168043	11.227654	5.5067639	15.970856	7.6320162	3.7061601	4.062994	65.198242	26.761761	12.140492	1	0	0	3	22	13.566921	0	0	29.107641	304.77847	33.048183	0	5.5746999	32.897186	41.280285	23.862217	0	6.37115	0	0	335.22049	0	8.2702427	12.33298	23.862217	0	0	6.37115	44.291744	368.11768	5.2587838	0	67.150002	0.68903464	406.31863	571.07434	5.4229999	1.5776926	-198.78267	-1741.7637	104.29638	-8.0785999	8.0785999	0.05728	135.92708	26.078924	1.7592057	77.07032	0.19882168	-1.0281739	0.29310054	14.601903	1.2927898	17.684019	75.311111	2.968925	-198.99228	-1721.9723	126.0279	-8.4459	8.4459	-0.1875	0.49847165	5882.8462	3.8665791	1.8846573	-182.68011	-1705.0494	93.46769	-8.3730803	8.3730803	-0.08856	669.08868	379.45038	289.63834	651.28271	17.805965	852.24554	649.65875	89.812065	202.58682	0.56711519	0.43288478	0.97338772	0.026612265	1.2737408	0.97096056	421.12839	0.98284197	0.40415385	3.1204703	2.1530817	1.9837795	400.35938
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(OC)cc1)c1ccccc1	160	13	0.46153846	0.85714287	7	3.3753107	8.5946407	1106	33	17	36	60.814331	1.6892869	14	4	0.1025641	17	39	0	4	0.1025641	22	0	12.748137	9.2735023	7.8092866	4.2707257	0	310.38098	22	0	16	0	0	0	4	1	0	1	25	14.940947	10.828063	10.847668	6.1161566	0	0.47938794	5.643856	120	1.3401693	1.5678273	-1.5678273	0.13283387	0.2219072	27.206198	63.908539	13.741035	11.190562	13.166624	0	0	26.718348	105.54494	18.842079	0	3.8753545	0	2.503756	0.93182451	0.5493055	0.022250323	0.06817548	0.4506945	0.045925155	267.1517	157.48448	6.3791108	19.545734	129.21295	13.166624	1.567	-1.568	1.567	-1.568	0.13273771	0.22193877	0.93182451	0.5493055	0.022250323	0.06817548	0.4506945	0.045925155	267.1517	157.48448	6.3791108	19.545734	129.21295	13.166624	0.13273771	0.22193877	15.5232	6.8571429	3.1653478	11.859602	5.1664934	2.3609564	2.785116	45.597103	22.140898	8.7740288	2	0	0	1	14	18.842079	0	0	9.4210396	210.78819	35.319462	0	3.1691999	10.999887	52.990814	0	0	3.185575	36.076946	0	164.30215	2.3471277	37.462971	8.6522703	0	46.102474	0.69307917	10.776131	23.401724	158.78867	0	67.603409	51.970001	0.77929884	286.69745	398.28238	3.566	5.8358178	-155.20044	-1042.8324	145.47769	-8.4850702	8.4850702	-0.64579999	64.301186	15.061836	2.2513151	39.004208	0.021642432	-3.2215924	-0.84666294	5.6663842	0.20787807	5.3937736	36.752892	5.4503765	-156.9951	-1042.1675	85.329262	-9.0192499	9.0192499	-0.55037999	0.41936773	4773.019	3.9214711	6.2877717	-140.32925	-1014.5544	118.47549	-8.9315996	8.9315996	-0.92653	534.49255	296.83536	237.65718	512.74829	21.744257	465.14102	372.64645	59.178177	92.494545	0.55535924	0.44464079	0.95931792	0.040682059	0.8702479	0.69719672	319.04047	1.0835315	0.073567592	3.8865891	1.7258668	1.054173	286.45312
0	S=C1Sc2[nH0][nH0]c([nH0]2N1)C(F)(F)F	160	6	0.5	1	3	2.4013612	7.1137271	223	17	5	14	30.548082	2.1820059	1	1	0.06666667	5	15	1	1	0.06666667	9	0	7.425024	2	4.2220979	0.25	0	226.20599	13	0	4	0	3	0	4	0	0	2	14	9.6378279	2.2320509	5.982182	0.28867513	0	0.64772749	4.8073549	72	2.1051939	1.2044441	-1.2044441	0.37671328	0.18642066	10.651674	0	31.384512	8.6190128	13.166624	11.190562	9.0455017	19.760618	0	18.842079	39.601261	0	0	0	0.79414332	0.48196146	0	0.20585671	0.51803851	0.20585671	128.85916	78.203957	0	33.402691	84.057884	33.402691	1.205	-1.204	1.205	-1.204	0.37676349	0.18687707	0.79414332	0.48196146	0	0.20585671	0.51803851	0.20585671	128.85916	78.203957	0	33.402691	84.057884	33.402691	0.37676349	0.18687707	9.5510206	3	1.6460905	8.3351812	2.5859482	1.4041055	1.6580267	19.577793	10.762207	4.1193771	3	0	0	1	5	50.226589	0	0	9.4210396	64.532028	35.008862	0	1.0865	0	52.990814	0	0	2.3279202	0.69307917	7.7595162	0	0	122.29191	4.2958698	0	79.982925	8.4525948	2.3279202	17.888229	0	0	77.411568	74.830002	1.2452612	162.26184	181.65346	2.6717601	3.3962064	-138.51538	-590.71472	2.21141	-9.6119003	9.6119003	-2.04761	25.399452	12.891076	7.0282598	7.0564933	0.000617288	-2.3734908	-1.1836714	6.6341662	5.0787959	0.000770633	0.028233202	3.7650836	-140.84691	-595.1593	-47.224369	-10.33732	10.33732	-2.03175	0.56926	1579.3569	2.6423361	2.9190867	-122.64357	-554.49579	-14.07348	-10.07654	10.07654	-2.6682999	336.49701	129.86613	206.63089	306.15659	30.340435	156.48869	248.78358	76.764755	92.294899	0.38593546	0.61406451	0.90983444	0.090165541	0.46505225	0.73933369	171.38403	1.5541797	0.044293132	1.9548035	1.299287	0.41140664	145.54688
0	S=C1SC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1CN1CCCCC1	160	14	0.5	1	7	3.5495732	8.8455095	1485	35	6	41	74.662987	1.8210485	17	4	0.093023255	6	43	4	5	0.11627907	33	0	14.645267	9.6293917	8.990839	4.6487174	0	363.46201	24	0	16	0	0	0	3	3	0	2	26	17.104084	10.664926	11.541714	5.7828231	0	0.43739632	5.7004399	124	1.4713167	1.7316176	-1.7316176	0.15659374	0.17256628	104.19999	55.753674	31.384512	0	0	19.649082	0	56.375877	28.461931	0	0	0	47.497971	0	0.80442017	0.38545558	0.13834774	0.1955798	0.61454445	0.057232052	276.17599	132.33578	47.497971	67.147049	210.98726	19.649082	1.734	-1.7309999	1.734	-1.7309999	0.15628605	0.17273252	0.80442017	0.38545558	0.13834774	0.1955798	0.61454445	0.057232052	276.17599	132.33578	47.497971	67.147049	210.98726	19.649082	0.15628605	0.17273252	18.781065	8.5895061	4.8034024	16.556135	7.5283198	4.1925044	5.1933284	51.00148	28.178518	9.6208591	3	0	0	0	15	44.951431	0	0	0	222.03928	64.231804	0	2.7834001	0	18.593027	23.862217	105.82491	3.185575	1.5507339	0	70.572739	74.248398	80.16832	9.8401403	30.947832	6.2486277	50.935009	4.7363091	2.7567475	127.17796	77.791878	77.411568	101.46	0.83116758	343.32303	437.29086	3.4619999	3.1923692	-184.24205	-1288.1272	51.347279	-9.0931501	9.0931501	-1.74281	54.070415	16.13316	-2.4735181	39.85556	0.053394821	-1.6689302	0.91575259	3.9641404	1.2205924	-6.8515916	42.329079	2.8616779	-187.62894	-1281.4751	48.198639	-9.5404902	9.5404902	-1.67574	1.4522232	6659.0239	4.2803154	1.8813001	-168.82457	-1255.1569	38.868382	-9.3016901	9.3016901	-2.08516	590.64728	391.02786	190.74989	487.12378	103.52349	678.0423	330.18808	200.27797	347.85425	0.66203284	0.3229506	0.82472873	0.17527126	1.147965	0.55902749	356.34949	1.141112	0.10344303	3.8270869	1.7469916	1.2308892	318.51562
0	S(C)c1[nH0][nH0](c(N)c1C(=O)OCC)C(=O)c1ccc(OC)cc1	160	13	0.46153846	0.85714287	7	3.3453865	8.7525139	1220	37	11	40	72.032005	1.8008002	17	11	0.2682927	11	41	2	11	0.2682927	28	0	13.846024	9.5165081	8.0385065	3.5284741	0	335.384	23	0	15	0	0	0	3	4	0	1	24	16.982763	10.576985	11.027606	4.6734333	0	0.43892586	5.5849624	114	1.9976619	2.1236496	-2.1236496	0.14103004	0.16382736	52.798512	61.798286	39.31274	0	0	27.65803	0	88.491035	0	19.760618	9.4210396	0	33.784962	5.0075121	0.80341989	0.46286985	0.11475952	0.19658008	0.53713012	0.08182057	271.58224	156.46516	38.792473	66.4505	181.56757	27.65803	2.1199999	-2.1240001	2.1199999	-2.1240001	0.14103773	0.16384181	0.80341989	0.46286985	0.11475952	0.19658008	0.53713012	0.08182057	271.58224	156.46516	38.792473	66.4505	181.56757	27.65803	0.14103773	0.16384181	19.326389	8.909091	4.3456788	15.439127	7.0395513	3.405302	4.7254143	47.143482	27.93252	8.8702326	3	0	0	1	11	36.554882	0	0	17.742489	205.92154	60.990238	0	1.8329999	43.897076	31.443827	10.999887	20.926258	54.095581	68.196945	0	70.572739	0	73.116905	8.7100401	58.724319	29.439466	1.1219065	11.614578	2.3279202	103.46992	33.930508	132.62061	96.440002	0.80580056	338.03275	416.21219	2.7909999	3.0721345	-184.27951	-1239.043	-64.403328	-8.3374996	8.3374996	-0.59825999	54.702705	13.235772	-1.7863544	36.317741	0.022307925	-3.2630789	1.4477201	3.1770673	0.83072704	0.50209433	38.104099	2.5952303	-186.31926	-1230.0507	-93.617981	-9.1946297	9.1946297	-0.60868001	0.40400022	5607.7896	4.0890713	3.7233551	-168.48033	-1210.9008	-78.980591	-8.7299204	8.7299204	-0.93790001	578.21783	386.58517	191.63266	501.97195	76.245872	819.56055	407.02777	194.9525	412.53278	0.66858047	0.3314195	0.86813641	0.13186358	1.4173907	0.70393503	347.24103	1.0890195	0.026955582	4.3233256	1.8248419	0.70981032	307.96875
0	O=[N+]([O-])c1ccc(Nc2ccc(C)cc2)c(N)c1	160	11	0.45454547	0.83333331	6	3.1944571	8.008914	659	25	12	31	50.613766	1.6327021	13	5	0.15625	12	32	1	5	0.15625	19	0	9.8825121	7.5414519	5.4368315	4.059401	0	243.26599	18	0	13	0	0	0	3	2	0	0	19	13.120955	8.8364992	8.5585508	5.6766701	0	0.52150291	5.2479277	90	1.779774	1.401883	-1.401883	0.19452821	0.21457882	57.404621	33.885735	25.857038	0	0	6.6995511	0	55.51239	26.718348	0	0	0	34.06794	6.6511192	0.80786371	0.49818242	0.16499026	0.19213629	0.50181758	0.027146028	199.37813	122.9498	40.719059	47.41861	123.84695	6.6995511	1.404	-1.4	1.404	-1.4	0.19444445	0.215	0.80786371	0.49818242	0.16499026	0.19213629	0.50181758	0.027146028	199.37813	122.9498	40.719059	47.41861	123.84695	6.6995511	0.19444445	0.215	14.409972	6.43787	3.9958377	10.168867	4.4408741	2.7101052	2.5088143	36.452309	15.467691	6.8246818	0	0	0	2	10	0	0	0	23.425066	146.30449	60.729252	0	3.2290201	32.897186	25.096367	0	50.935009	3.185575	0	0	123.50229	0	44.353004	7.1970501	7.0856161	0	50.935009	3.185575	29.037741	156.39948	0	33.326015	83.870003	0.75283432	246.79674	323.13351	2.803	6.4153833	-134.49409	-793.21375	51.606621	-8.45333	8.45333	-0.98255002	74.240555	11.563223	-3.6418333	36.772434	0.062919967	-4.8478065	0.63348365	3.6818881	0.65166384	21.526608	40.414268	5.6460118	-134.74681	-789.47638	68.119972	-8.72791	8.72791	-1.24462	1.1564577	3385.3157	3.7304299	6.0369086	-121.92193	-772.39252	33.348061	-8.6410704	8.6410704	-1.0998501	475.41049	285.93878	189.47171	376.95212	98.458359	401.45804	265.26041	96.467064	136.19765	0.60145658	0.39854339	0.79289824	0.20710179	0.84444505	0.55796075	266.19604	1.0352433	0.040705271	3.5367153	1.544295	0.71355164	234.98438
0	O=[N+]([O-])CC(=O)c1cccc(c1)C(=O)C[N+](=O)[O-]	160	10	0.5	1	5	3.1321001	8.0339403	655	23	6	26	47.482376	1.8262453	8	6	0.23076923	6	26	4	6	0.23076923	16	0	9.0675316	5.7236147	4.7994747	3.0284741	0	252.18199	18	0	10	0	0	0	2	6	0	0	18	13.706742	6.5520415	8.3967543	4.1161566	0	0.50325835	5.1699252	84	2.4614649	1.8284667	-1.8284667	0.14596872	0.15591234	12.473147	17.061544	17.061544	0	16.917038	26.384649	0	12.254904	36.764713	0	0	0	94.995941	0	0.40876588	0.61567873	0.40611571	0.59123409	0.38432127	0.18511839	95.615852	144.01555	94.995941	138.29762	89.897926	43.301689	1.827	-1.8279999	1.827	-1.8279999	0.14614122	0.15590809	0.40876588	0.61567873	0.40611571	0.59123409	0.38432127	0.18511839	95.615852	144.01555	94.995941	138.29762	89.897926	43.301689	0.14614122	0.15590809	16.055555	7.5555553	5.6804733	10.981066	5.0402684	3.7197447	3.0748622	29.946344	13.173656	5.8256164	2	0	0	0	10	27.133842	0	0	0	116.30614	84.779137	0	0.60540003	0	25.546455	0	138.74918	54.095581	0	0	70.572739	0	0	5.8825798	61.895664	0	101.87002	6.37115	0	70.572739	48.254379	0	125.78	0.91123205	233.91348	276.74838	1.191	10.050799	-161.30278	-840.85413	-35.120949	-11.07289	11.07289	-1.77109	36.106049	5.5801525	-5.2760773	27.695721	0.087757923	-26.890959	1.4752032	2.2196856	0.64651406	-0.95247042	32.971798	9.8800068	-161.76379	-832.43597	-6.83605	-10.8099	10.8099	-1.81241	2.5198274	3735.3777	3.848666	9.7226524	-146.91946	-819.1535	-55.582321	-11.05444	11.05444	-1.76825	439.02432	160.24503	278.7793	190.96127	248.06305	292.76767	509.60855	118.53426	216.84088	0.36500263	0.63499737	0.43496743	0.5650326	0.66685981	1.1607752	238.26859	1.1931431	0.028043585	3.340023	1.3899212	0.55932754	211.35938
0	[Br-].[P+](CCCC(=O)OCC)(c1ccccc1)(c1ccccc1)c1ccccc1	160	11	1	0	0	3.2454314	9.2671051	1728	43	18	54	76.51339	1.4169147	26	10	0.18181819	18	55	1	10	0.18181819	36	0	18.610779	14.488681	11.450779	7.7927108	1	457.34799	28	1	24	0	0	0	0	2	1	0	29	18.951536	16.744431	13.270022	10.564845	0	0.38060221	5.8579812	134	0.000000131	2.2064469	-2.2064469	0.11888911	0.45321733	48.780842	107.18079	0	0	0	14.708499	0	100.97842	110.29414	0	0	0	13.566921	57.921444	0.80990082	0.62360293	0.15766095	0.19009916	0.3763971	0.032438226	367.23416	282.76093	71.488365	86.196869	170.67012	14.708499	2.2060001	-2.2079999	2.2060001	-2.2079999	0.118767	0.45289856	0.80990082	0.62360293	0.15766095	0.19009916	0.3763971	0.032438226	367.23416	282.76093	71.488365	86.196869	170.67012	14.708499	0.118767	0.45289856	24.271107	12.639889	6.25	20.929396	10.836824	5.336472	8.1002922	67.860619	38.777382	12.771635	1	1	1	0	23	13.566921	55.41769	0	0	348.72751	17.212255	0	1.3278	60.025063	7.7454643	34.862103	36.9655	0	0	0	264.64777	37.736813	42.948536	11.5882	93.817932	0	0	0	1.0692306	302.38458	44.710964	42.948536	26.299999	0.77576458	453.43103	589.5448	6.257	7.5309863	-197.43054	-1700.8784	-42.390308	-7.0804901	7.0804901	-0.67809999	53.98455	4.8311181	4.6360021	49.614944	0.052124735	-86.762863	0.41611364	4.4427576	11.177166	-5.3725066	44.978943	14.120266	-198.69756	-1643.238	24.52137	-6.6315999	6.6315999	-1.73601	10.137808	11610.751	5.0385637	15.133198	-186.66971	-1635.1687	1.95502	-7.6317601	7.6317601	-1.15897	800.56165	401.24512	399.31653	617.87518	182.68648	885.14673	881.69092	1.9285866	3.4558289	0.50120455	0.49879548	0.77180213	0.22819787	1.1056572	1.1013404	487.39493	1.0638705	0.34670883	3.2952645	2.2144442	1.9403172	429.89062
0	O=C1Cc2c1c1CC(=O)c1c(C)c2C	160.5	6	0.33333334	0.5	4	2.3924949	7.3459907	264	23	6	24	31.800268	1.3250113	10	2	0.07692308	6	26	2	2	0.07692308	18	0	8.23071	7.4142137	4.8224621	4.4142137	0	186.20999	14	0	12	0	0	0	0	2	0	0	16	10.033015	8.0330153	6.6090608	5.4543605	0	0.64206427	5	84	1.8700855	0.78482592	-0.78482592	0.21409792	0.37166363	64.473564	0	0	16.917038	0	0	0	46.329514	0	0	0	0	27.133842	0	0.82477784	0.4744041	0.17522214	0.17522214	0.5255959	0	127.72012	73.463356	27.133842	27.133842	81.390602	0	0.78500003	-0.78500003	0.78500003	-0.78500003	0.21401274	0.37197453	0.82477784	0.4744041	0.17522214	0.17522214	0.5255959	0	127.72012	73.463356	27.133842	27.133842	81.390602	0	0.21401274	0.37197453	9.2421875	2.7692308	0.99000001	6.656281	1.9386904	0.6781162	0.92174774	29.39193	12.84807	5.2516003	2	0	0	0	10	27.133842	0	0	0	103.68513	16.917038	0	1.78098	0	11.375222	0	0	66.837883	37.736813	0	0	0	66.652031	5.1985002	47.724434	0	0	19.113449	0	37.736813	11.375222	66.652031	34.139999	0.74480867	154.85396	250.0105	1.76	3.3701508	-100.22659	-537.96564	31.133751	-9.7895699	9.7895699	-0.76103997	55.777943	39.897514	-0.85528016	18.609831	0.0000939	-3.4751914	-6.7810931	4.8447523	0.016111337	-0.79315501	19.465113	2.8202739	-100.51085	-536.341	-8.08992	-9.8631296	9.8631296	-0.90171999	0.57881808	1252.8545	2.5938737	3.0568571	-93.701378	-527.25812	1.1358401	-9.8032303	9.8032303	-0.76802999	376.72644	245.45253	131.27393	307.17606	69.550407	192.68024	103.05003	114.17861	89.630211	0.65154046	0.34845951	0.81538218	0.1846178	0.51145929	0.27354074	204.89082	0.99635816	0.063148573	2.0519841	2.015053	0.51565087	186.89062
0	O=C1Cc2c1c(C)c(C)c(C)c2C	160.5	6	0.33333334	0.5	4	2.2858872	7.1355581	216	22	6	27	32.059444	1.1873868	14	4	0.14285715	6	28	1	4	0.14285715	21	0	8.6153555	8.2071066	4.661231	4.4571066	0	174.243	13	0	12	0	0	0	0	1	0	0	14	9.748559	8.748559	6.036581	5.4592309	0	0.64772749	4.8073549	72	2.1905093	0.64135736	-0.64135736	0.261942	0.45480344	70.625259	0	0	8.458519	0	0	0	86.033409	0	0	0	0	13.566921	0	0.92407316	0.55741012	0.075926848	0.075926848	0.44258988	0	165.11719	99.600327	13.566921	13.566921	79.083778	0	0.64399999	-0.64200002	0.64399999	-0.64200002	0.26086956	0.45482865	0.92407316	0.55741012	0.075926848	0.075926848	0.44258988	0	165.11719	99.600327	13.566921	13.566921	79.083778	0	0.26086956	0.45482865	9.5510206	3	1.171875	7.2521281	2.2202435	0.84850109	1.2385762	31.257101	16.262897	5.3473644	1	0	0	0	11	13.566921	0	0	0	146.69353	8.458519	0	2.65905	0	5.6876111	0	0	42.975666	18.868406	0	0	0	133.30406	5.3424501	23.862217	0	0	19.113449	0	18.868406	5.6876111	133.30406	17.07	0.66320741	178.68411	262.72775	2.721	3.4605608	-88.82106	-509.06693	7.13341	-9.2247496	9.2247496	-0.28352001	45.659454	19.409405	-0.78420967	24.048954	0.0000726	-1.8619093	-2.2961581	5.1914463	0.25167254	-0.69426554	24.833162	2.8438096	-89.070328	-506.03836	-7.2490001	-9.4161301	9.4161301	-0.53732002	0.57839644	1108.4365	2.5221896	3.1499848	-83.726112	-500.03839	-11.74977	-9.3004904	9.3004904	-0.33798	379.49075	248.47218	131.01855	348.01968	31.47106	160.01608	84.113914	117.45364	75.902176	0.65475166	0.34524834	0.91707027	0.082929716	0.42166007	0.22164944	215.21893	0.89982665	0.066270918	2.1130121	2.0548573	0.54395562	193.64062
0	O=C1C(=Cc2cc3ccccc3cc2C=C1C(=O)OCC)C(=O)OCC	160.5	11	0.36363637	0.5714286	7	3.2179809	9.1489439	1543	47	10	44	61.308033	1.3933644	18	8	0.17391305	11	46	5	8	0.17391305	30	0	14.574257	12.533015	8.3989363	6.8009648	1	350.37	26	0	21	0	0	0	0	5	0	0	28	18.681435	14.26722	12.545244	8.9966965	0	0.41210872	5.8073549	134	1.8058195	1.9747224	-1.9747224	0.15068334	0.15780239	25.592316	85.504295	0	0	8.458519	29.416998	0	95.349129	49.019615	0	0	0	40.700764	5.0075121	0.7534759	0.56061786	0.13481313	0.24652411	0.43938211	0.111711	255.46536	190.07703	45.708275	83.583794	148.97214	37.875519	1.973	-1.972	1.973	-1.972	0.15103903	0.15821502	0.7534759	0.56061786	0.13481313	0.24652411	0.43938211	0.111711	255.46536	190.07703	45.708275	83.583794	148.97214	37.875519	0.15103903	0.15821502	20.727041	9.4674559	4.716269	14.739993	6.6332936	3.2693353	3.7605655	52.972275	26.383726	9.779335	3	0	0	0	18	40.700764	0	0	0	242.65305	42.88303	0	3.3155	0	21.178539	93.586426	41.852516	6.37115	6.37115	0	111.00504	35.286369	66.652031	9.8175001	93.586426	0	0	12.7423	5.1459289	105.85911	98.317429	66.652031	69.669998	0.74742746	339.04916	468.76788	4.0910001	3.4774005	-196.75499	-1428.1165	-122.80085	-9.0891705	9.0891705	-1.22313	80.166054	10.290735	-2.3164597	50.465443	0.17705289	-4.5260038	0.51073062	4.2026072	0.27295342	14.519485	52.781902	3.5370016	-197.25572	-1414.5332	-126.11914	-9.0040903	9.0040903	-1.1865799	0.41378781	5662.0527	4.0199766	2.9241474	-183.5394	-1405.2205	-126.1764	-9.1575203	9.1575203	-1.25651	592.0343	332.71878	259.31552	490.73047	101.30384	656.45416	511.37021	73.403267	145.08395	0.56199241	0.43800759	0.8288886	0.17111143	1.108811	0.86375099	369.80112	1.0579703	0.028385241	4.1176248	2.0518672	0.69373417	331.17188
0	O=[N+]([O-])c1ccc2oc(CCC(=NO)C)c(c2c1)c1oc(C)cc1	160.5	11	0.45454547	0.83333331	6	3.2325683	8.9024391	1307	36	14	40	65.780617	1.6445154	16	8	0.19047619	15	42	2	9	0.21428572	25	0	13.275599	10.300965	7.4346828	5.6058245	1	328.32401	24	0	17	0	0	0	2	5	0	0	26	17.26722	11.568549	11.490402	7.2540202	0	0.43739632	5.7004399	126	1.7156495	1.930739	-1.930739	0.14084587	0.23817427	84.773071	27.563503	33.834076	0	10.324173	6.6995511	0	82.96138	0	10.885262	0	0	45.097191	5.0075121	0.78144437	0.46867442	0.16313007	0.21855563	0.53132558	0.055425562	240.01729	143.95134	50.104702	67.128426	163.19438	17.023724	1.933	-1.929	1.933	-1.929	0.14071392	0.23846553	0.78144437	0.46867442	0.16313007	0.21855563	0.53132558	0.055425562	240.01729	143.95134	50.104702	67.128426	163.19438	17.023724	0.14071392	0.23846553	18.781065	8.1314831	4.2332363	13.289061	5.6596274	2.9115565	3.1337972	46.798687	22.579311	8.7325726	2	0	0	1	12	10.885262	0	0	0	177.92148	86.171738	16.965525	4.69209	0	9.8423634	25.604103	50.935009	10.897642	57.282959	0	104.25949	18.868406	69.408775	8.9366198	26.100309	19.399862	76.539108	10.897642	18.800318	125.95274	2.7567475	66.652031	104.69	0.79274201	307.14572	414.16248	3.1500001	5.7861004	-191.05959	-1276.6241	9.5482798	-8.7171898	8.7171898	-1.06442	35.844612	8.1114521	-8.217618	21.035583	0.08562573	-8.2769775	0.881226	2.4742095	0.3021569	3.2565138	29.253202	5.9891672	-191.63585	-1269.8063	-21.07091	-8.82127	8.82127	-1.22666	1.2414256	5427.1611	4.0656972	5.7920394	-175.52237	-1251.0713	-18.27553	-8.79352	8.79352	-1.10762	573.32904	352.13361	221.19545	423.27252	150.05653	680.67426	426.68604	130.93814	253.98822	0.61419111	0.38580891	0.73827153	0.26172847	1.1872314	0.74422538	344.79468	1.093047	0.029431237	3.4346881	2.5129242	0.58923912	300.375
0	Oc1c(N)cc(cc1C(C)(C)C)C(C)(C)C	160.5	6	0.33333334	0.5	4	2.5390115	7.7432261	398	25	6	39	48.785793	1.2509178	23	10	0.25641027	6	39	0	10	0.25641027	33	0	11.179264	10.1547	5.6669827	5.1547008	0	221.34399	16	0	14	0	0	0	1	1	0	0	16	12.723615	10.723615	7.0317106	5.8770099	0	0.54356444	5	84	2.8790014	1.1572723	-1.1572723	0.18784788	0.30933866	83.476501	16.989292	17.238026	0	10.324173	0	0	16.671984	124.74097	0	0	0	0	14.418659	0.91283429	0.54897428	0.050795041	0.087165743	0.45102575	0.036370702	259.11676	155.83162	14.418659	24.742832	128.02798	10.324173	1.161	-1.1569999	1.161	-1.1569999	0.18690784	0.30942091	0.91283429	0.54897428	0.050795041	0.087165743	0.45102575	0.036370702	259.11676	155.83162	14.418659	24.742832	128.02798	10.324173	0.18690784	0.30942091	14.0625	4.3491125	3.25	12.021921	3.6763413	2.7240686	2.7622929	41.878239	24.483761	6.7275233	1	0	0	2	12	0	0	0	17.742489	212.48477	15.158071	13.566921	3.5694001	58.282413	0	0	0	6.37115	0	0	35.286369	0	207.95627	6.99192	0	25.385227	0	11.614578	2.7567475	68.183556	0	199.95609	46.25	0.63696676	283.85959	347.49692	3.994	1.3379749	-114.37996	-793.02551	-56.0947	-8.5433798	8.5433798	0.46768999	70.509399	8.2161503	-0.75741589	40.557362	0.1161572	4.3229899	0.66398871	7.4478464	1.1439061	13.507895	41.314777	1.4279429	-114.7289	-784.5874	-28.55057	-8.8229303	8.8229303	0.05384	0.34357628	1938.7706	2.9595749	1.3444586	-107.13714	-780.06085	-59.815151	-8.6591396	8.6591396	0.33129001	465.44977	349.44269	116.00707	433.70114	31.748627	405.70297	134.22018	233.43562	271.48279	0.75076348	0.24923649	0.93178934	0.068210639	0.87163645	0.28836662	279.99408	0.87154031	0.14516352	2.7419105	1.8699176	1.044677	253.96875
0	FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1c[nH0]ccc1	160.5	12	0.5	1	6	3.3044043	8.8909864	1340	36	12	34	64.786568	1.9054873	10	4	0.11111111	12	36	3	5	0.1388889	21	0	12.027148	8.1961527	6.7602034	3.9047005	0	333.27298	24	0	15	0	3	0	5	1	0	0	26	17.15649	9.7507124	11.465345	5.588335	0	0.43739632	5.7004399	126	1.6423943	2.0719702	-2.0719702	0.21147299	0.12712333	33.491833	51.787575	0	22.018116	0	0	21.995033	49.019615	36.764713	0	58.44334	0	19.249496	0	0.85912299	0.55838138	0.065749615	0.14087704	0.44161859	0.075127415	251.52519	163.47716	19.249496	41.24453	129.29256	21.995033	2.073	-2.0710001	2.073	-2.0710001	0.21128799	0.12699179	0.85912299	0.55838138	0.065749615	0.14087704	0.44161859	0.075127415	251.52519	163.47716	19.249496	41.24453	129.29256	21.995033	0.21128799	0.12699179	18.781065	8.1314831	4.6011772	13.028987	5.5433025	3.0973217	3.0093174	41.040932	19.45907	8.0216789	4	0	0	1	13	38.091576	0	0	9.4210396	196.02988	39.747734	0	2.8146	3.0017917	53.205551	23.862217	0	0	33.326015	0	157.931	0	50.393833	8.2712698	23.862217	94.991882	10.761308	0	23.401724	157.931	10.772279	0	69.949997	0.87550396	292.76971	380.66415	2.5987599	4.7097487	-210.96263	-1283.0544	-9.8312702	-9.0498695	9.0498695	-1.5647	79.367538	26.484749	3.2249463	42.602951	0.000960928	-5.6960754	0.3090713	3.9432852	0.69117081	6.0265231	39.378006	5.3313198	-210.42999	-1280.4005	-46.825508	-9.3749599	9.3749599	-1.5718	0.66314697	5259.6792	3.9726431	4.9750633	-188.81645	-1237.3716	-41.222301	-9.0182505	9.0182505	-1.76941	540.83356	268.86664	271.96692	486.02957	54.803974	557.36053	563.24347	3.1002784	5.8829432	0.49713379	0.50286621	0.89866757	0.10133243	1.0305583	1.041436	306.93564	1.1969401	0.004346974	4.0249424	1.9485232	0.26537085	278.4375
0	O=C1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3CC(OC(=O)C)C2(O)C1	160.5	15	0.46666667	0.875	8	3.5973444	9.8037357	2994	67	0	81	96.568199	1.1922001	48	14	0.16666667	0	84	2	14	0.16666667	82	0	21.991585	20.319626	13.833938	12.762257	1	460.69897	33	0	29	0	0	0	0	4	0	0	36	24.181435	20.474327	15.420194	12.948997	0	0.3512581	6.1699252	186	1.5789968	2.2048545	-2.2048545	0.1176419	0.17462313	232.35806	9.1703148	8.458519	0	10.324173	14.708499	0	52.207878	119.84233	0	0	0	27.133842	10.271297	0.87112272	0.43233475	0.077207588	0.12887728	0.56766522	0.051669698	422.03711	209.45535	37.40514	62.437809	275.01956	25.032671	2.2079999	-2.207	2.2079999	-2.207	0.11730073	0.17444494	0.87112272	0.43233475	0.077207588	0.12887728	0.56766522	0.051669698	422.03711	209.45535	37.40514	62.437809	275.01956	25.032671	0.11730073	0.17444494	26.074074	9.465066	4.3895745	24.649	8.9315557	4.1367025	6.6713309	86.254066	56.305935	13.166227	3	0	0	1	27	27.133842	0	0	0	372.05389	25.670774	13.566921	6.3333001	25.385227	13.433075	65.19297	0	26.464777	0	0	0	207.55246	199.95609	13.04738	58.724319	25.385227	26.464777	6.4686494	0	207.55246	13.433075	199.95609	63.599998	0.66932958	484.47491	688.29913	6.7329998	6.7908602	-245.42566	-2482.6904	-251.37563	-10.28894	10.28894	0.88567001	108.87874	27.372526	-2.8508263	55.774075	0.38165644	-1.676946	0.5525775	13.661944	0.20872591	11.135955	58.624901	5.9506941	-246.226	-2441.3977	-160.24474	-10.56423	10.56423	0.69578999	1.3314021	11658.655	5.0305514	6.4574151	-232.20952	-2457.5396	-245.77078	-10.46615	10.46615	0.82257998	753.82819	568.08728	185.74091	641.36377	112.46442	1254.3368	409.93018	382.34641	844.40662	0.75360316	0.24639685	0.85080892	0.14919105	1.6639557	0.54379785	518.1272	0.93495482	0.079784997	4.70258	1.8436066	1.3283019	492.75
0	O=C1CC2CC(O)CCC2(C)C2CC(O)C3(C)C(CCC3C(C)CCC(=O)OCC)C12	160.5	16	0.5	1	8	3.5844371	9.6115084	2569	63	0	73	91.558784	1.25423	42	12	0.15789473	0	76	2	12	0.15789473	74	0	19.809042	17.689871	12.668848	11.251403	1	434.617	31	0	26	0	0	0	0	5	0	0	34	22.551678	17.84457	14.6231	11.405451	0	0.36875206	6.0874629	174	1.5376256	2.3032353	-2.3032353	0.11382256	0.17009835	170.95653	41.822693	8.458519	0	20.648346	14.708499	0	79.656868	56.243034	0	0	0	27.133842	18.038837	0.81600285	0.4137221	0.1032124	0.18399718	0.5862779	0.080784775	357.13763	181.07259	45.17268	80.529526	256.59457	35.356846	2.3	-2.3010001	2.3	-2.3010001	0.11391304	0.17036071	0.81600285	0.4137221	0.1032124	0.18399718	0.5862779	0.080784775	357.13763	181.07259	45.17268	80.529526	256.59457	35.356846	0.11391304	0.17036071	24.134949	8.9818439	3.9669421	22.730574	8.4417458	3.7227769	6.1898623	77.775307	49.746693	11.991298	4	0	0	2	24	27.133842	0	0	0	312.13699	25.670774	27.133842	4.1353998	50.770454	13.433075	71.661621	20.926258	26.464777	0	0	0	169.81564	133.30406	11.80346	58.724319	50.770454	26.464777	12.937299	0	169.81564	34.359333	133.30406	83.830002	0.69702232	437.66718	623.53381	3.9360001	5.71491	-239.05307	-2255.6809	-273.85941	-10.10463	10.10463	0.92268997	120.43639	32.07151	-1.8953978	57.619553	0.008916911	-4.9156899	0.68919671	14.35251	0.23850629	15.694712	59.51495	5.3951573	-239.84731	-2221.9604	-187.42458	-10.51885	10.51885	0.70115	1.0487635	10251.196	4.8566179	5.8254342	-225.46074	-2229.6096	-254.08881	-10.25859	10.25859	0.86645001	683.02576	523.81488	159.21088	549.80023	133.22554	1204.7743	366.34424	364.604	838.42999	0.76690352	0.23309645	0.80494797	0.195052	1.7638781	0.53635496	472.68381	0.97372705	0.074689165	4.5909405	1.6200401	1.2546728	446.34375
0	O=C1N=C2=CC=CC=C2N=C(C)C1=NNC=1=NN=C(C=1)c1ccccc1	160.5	14	0.5	1	7	3.5881703	9.0792465	1816	42	6	40	63.353756	1.5838439	14	4	0.093023255	6	43	10	5	0.11627907	27	0	13.917819	10.773502	8.0083628	5.5653839	0	342.362	26	0	19	0	0	0	6	1	0	0	29	17.93251	12.68987	12.70351	7.8601732	0	0.42228913	5.8579812	138	1.2715218	1.7887235	-1.7887235	0.17138922	0.14691421	38.450165	49.353413	13.399102	15.318564	0	0	12.949531	49.957035	95.205368	9.4210396	15.103616	9.5579309	13.566921	0	0.88806599	0.59826952	0.071753316	0.11193398	0.40173048	0.040180661	286.20831	192.8119	23.124851	36.074383	129.47078	12.949531	1.788	-1.79	1.788	-1.79	0.17170022	0.14692737	0.88806599	0.59826952	0.071753316	0.11193398	0.40173048	0.040180661	286.20831	192.8119	23.124851	36.074383	129.47078	12.949531	0.17170022	0.14692737	19.322235	9	4.716269	12.606512	5.7617798	2.978579	2.7936902	50.177101	20.882898	9.6837883	6	0	0	1	12	53.19519	0	0	9.4210396	189.70193	57.637848	0	2.2004001	17.888229	16.163252	23.862217	0	3.185575	86.316826	0	176.43184	0	33.326015	10.28987	23.862217	83.560081	17.888229	5.9423227	0	176.43184	16.163252	33.326015	90.900002	0.76053864	322.28268	450.15729	3.9170001	8.5221596	-181.22455	-1249.8145	250.42416	-8.2075596	8.2075596	-2.91471	147.71288	51.122166	4.7391238	50.385502	0.20317182	-7.8983769	-7.0553761	43.778069	38.819851	9.2793474	45.646378	8.7761154	-181.49953	-1249.3625	193.41541	-8.4635096	8.4635096	-2.72648	1.2046024	7486.0005	4.6760821	8.6748133	-161.6196	-1217.5461	202.58633	-8.5883799	8.5883799	-2.70839	602.44727	309.57492	292.87234	536.28143	66.165833	553.51996	524.24152	16.702581	29.278471	0.51386225	0.48613772	0.89017159	0.10982842	0.91878575	0.87018651	349.01425	1.0635973	0.079557464	4.7253246	1.4353156	1.3328218	321.89062
0	BrC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Br)c1cccc2ccccc21	160.5	12	0.5	1	6	3.3526921	9.1255283	1622	45	16	38	69.343048	1.8248169	12	5	0.125	17	40	2	5	0.125	21	0	16.383545	9.9282036	9.4153814	5.9700847	1	480.112	26	2	18	0	0	0	2	4	0	0	28	18.84457	11.68987	12.396754	8.2659864	0	0.41210872	5.8073549	136	1.693537	1.6985799	-1.6985799	0.16591416	0.15208426	22.994215	62.964832	0	0	0	13.399102	0	18.880524	173.03403	0	0	0	67.862099	0	0.77373064	0.72334021	0.18895996	0.22626935	0.27665976	0.037309397	277.8736	259.77664	67.862099	81.2612	99.358147	13.399102	1.698	-1.699	1.698	-1.699	0.16607773	0.15185404	0.77373064	0.72334021	0.18895996	0.22626935	0.27665976	0.037309397	277.8736	259.77664	67.862099	81.2612	99.358147	13.399102	0.16607773	0.15185404	20.727041	9	4.54321	17.915379	7.7314401	3.8857102	5.3273721	51.189514	18.210484	10.343321	0	0	0	0	20	0	0	0	0	266.72928	81.2612	0	6.4194002	0	14.171232	0	101.87002	6.37115	0	0	181.57777	8.5606508	97.421684	10.72568	14.171232	0	101.87002	14.931801	10.659424	176.43184	0	91.908188	91.639999	1.0204324	359.1348	470.49857	6.7529998	5.3387384	-210.92897	-1443.6975	94.15126	-8.9616203	8.9616203	-1.98392	82.601578	11.926555	-7.8492594	50.2201	0.028111694	-5.5407481	1.7639124	9.0120096	0.63002992	9.6508904	58.069359	5.6500478	-210.73462	-1427.6451	118.44521	-8.91747	8.91747	-2.19805	1.2271516	6809.6416	3.7660913	5.4987597	-195.86919	-1416.9886	64.145569	-9.1498299	9.1498299	-2.1364	584.04492	211.6028	372.44214	443.30035	140.74455	359.30154	632.77917	160.83934	273.47766	0.36230567	0.6376943	0.75901759	0.24098241	0.61519504	1.0834427	374.19315	1.3661984	0.02876655	3.842941	1.8013301	0.65178984	351.42188
0	[P+]([O-])(c1ccccc1)(c1ccccc1)C1c2ccccc2Oc2ccccc21	160.5	9	0.44444445	0.80000001	5	2.9770739	9.3998318	1678	53	24	47	62.258648	1.3246521	19	3	0.05882353	24	51	0	3	0.05882353	27	0	16.127792	13.969655	11.125627	8.0534182	0	382.39899	28	0	25	0	0	0	0	2	1	0	32	18.97648	16.769375	13.781841	11.599319	0	0.40790597	6	156	1.5356052	1.7896075	-1.7896075	0.057187226	0.38427067	7.9919372	105.41748	0.17546193	0	0	0	0	73.529427	147.05885	0	0	0	0	18.232893	0.94826168	0.67768747	0.051738311	0.051738311	0.3223125	0	334.17316	238.82117	18.232893	18.232893	113.58488	0	1.791	-1.79	1.791	-1.79	0.056951422	0.38435754	0.94826168	0.67768747	0.051738311	0.051738311	0.3223125	0	334.17316	238.82117	18.232893	18.232893	113.58488	0	0.056951422	0.38435754	19.933594	8.6257086	3.6548443	14.810977	6.3332949	2.6608722	3.3500814	61.903069	31.124933	11.671599	1	0	0	0	23	15.729136	0	0	0	300.15714	22.995653	0	4.9211001	34.146473	0	0	0	6.37115	0	0	317.57733	1.5816313	21.495588	11.3984	22.433765	10.999887	0	18.439638	0.71282041	317.57733	0	11.008733	26.299999	0.7186811	352.40604	532.08441	5.414	4.4515786	-183.4028	-1569.2125	18.72941	-8.7132301	8.7132301	-0.32325	70.582947	6.6711955	-4.0409846	54.433975	0.02627431	-9.8270521	-0.38619235	7.5826712	0.28124616	2.2550192	58.47496	4.2319555	-184.80441	-1538.3378	54.390671	-8.6540203	8.6540203	-0.89226002	1.4326749	4454.6899	3.4131107	2.929554	-171.75751	-1511.7968	36.467571	-8.4849501	8.4849501	-0.14915	598.83612	337.93359	260.90253	577.67273	21.163403	605.23907	467.01553	77.031044	138.2235	0.56431729	0.43568271	0.96465909	0.035340894	1.0106922	0.77987206	389.48709	1.0335544	0.47525936	2.7840297	1.9902661	1.9192839	369.98438
0	S1C(SC1=C(C#N)C(=O)OCC)=C(C#N)C(=O)OCC	160.5	12	0.5	1	6	3.3017693	8.3381758	902	28	0	30	58.967888	1.9655962	10	10	0.33333334	0	30	4	12	0.40000001	24	2	12.391124	7.4142137	7.2047639	2.9142137	0	310.354	20	0	12	0	0	0	2	4	0	2	20	15.120955	8.2925291	9.5824471	3.5640435	0	0.4689956	5.321928	92	2.4703059	1.7463627	-1.7463627	0.17509443	0.17816916	25.592316	59.285458	45.01609	0	0	0	29.416998	37.495354	39.521236	0	35.484978	0	27.133842	5.0075121	0.79747462	0.47587144	0.10574421	0.20252536	0.52412856	0.096781157	242.39543	144.64293	32.141354	61.558353	159.31087	29.416998	1.7460001	-1.7460001	1.7460001	-1.7460001	0.17525773	0.17812142	0.79747462	0.47587144	0.10574421	0.20252536	0.52412856	0.096781157	242.39543	144.64293	32.141354	61.558353	159.31087	29.416998	0.17525773	0.17812142	18.049999	9.1065092	4.7647057	14.817643	7.3927641	3.8365421	5.4771671	38.99593	22.56007	7.8162174	4	0	0	0	12	62.61882	0	0	0	199.7925	34.424511	0	1.606968	0	15.490929	69.724205	137.17473	0	6.37115	0	0	0	131.09111	7.3727999	69.724205	62.118713	0	39.574642	0	0	57.343445	131.09111	100.18	0.88220185	303.9538	351.79477	2.128	2.4098525	-162.84813	-945.87793	-35.44857	-9.4442797	9.4442797	-2.0308101	30.364758	5.8644137	-2.618706	15.219844	0.23251633	-2.8067296	0.067283824	1.0635756	0.22630547	7.9171247	17.838551	2.3100417	-166.24074	-946.95886	-57.72514	-9.9449701	9.9449701	-1.8797899	0.26066065	4031.2175	3.6040387	2.3868968	-149.31236	-917.41125	-19.13829	-9.8191299	9.8191299	-2.11481	546.12177	284.45798	261.66382	471.83932	74.282463	496.66364	456.86502	22.794167	39.798615	0.52086914	0.47913086	0.86398184	0.13601813	0.90943748	0.83656251	312.05463	1.1789325	0.096941166	3.7780843	1.7501782	1.1763208	263.25
0	O=C(O)C(=Cc1cccc2ccccc21)c1ccccc1	160.5	10	0.5	1	5	3.0802281	8.5113592	906	32	16	35	43.511314	1.2431804	14	4	0.10810811	17	37	2	5	0.13513513	18	0	11.361015	10.505553	6.7371321	6.309401	0	274.319	21	0	19	0	0	0	0	2	0	0	23	14.656489	12.656489	10.25402	9.0993195	0	0.48250595	5.523562	108	1.6408286	1.3743567	-1.3743567	0.21233632	0.23827533	0	57.658558	0	0	10.324173	14.708499	0	21.089062	147.05885	0	0	0	13.566921	7.7675405	0.82964134	0.69618201	0.078385487	0.17035867	0.30381796	0.091973178	225.80647	189.48238	21.334461	46.367134	82.691231	25.032671	1.374	-1.374	1.374	-1.374	0.2125182	0.23799127	0.82964134	0.69618201	0.078385487	0.17035867	0.30381796	0.091973178	225.80647	189.48238	21.334461	46.367134	82.691231	25.032671	0.2125182	0.23799127	15.879017	7.5130072	3.8548484	10.459633	4.8349605	2.4364889	2.4081862	44.379101	16.262897	8.430481	2	0	0	2	18	0	0	0	0	216.55313	14.708499	27.133842	4.4650002	0	7.7454643	23.862217	25.385227	6.37115	0	0	220.04971	17.643185	0	8.5896797	23.862217	0	25.385227	6.37115	8.3315039	211.71822	25.388649	0	37.299999	0.69810522	272.17361	392.94791	5.1529999	4.3163347	-141.57115	-942.60394	2.8983099	-8.7116098	8.7116098	-0.50875998	75.740669	4.3447695	0.29641911	50.14328	0.014086989	-3.9543934	0.43354008	5.5471601	0.1588002	15.257831	49.846859	4.1239033	-141.78419	-935.84485	-2.3068099	-8.6254797	8.6254797	-0.55873001	0.65336269	3382.1699	3.5113149	4.1962729	-132.38058	-925.79004	-2.39622	-8.8180304	8.8180304	-0.61518002	506.60437	264.16168	242.44269	434.79028	71.814102	362.95816	333.11627	21.718998	29.841904	0.52143586	0.47856414	0.85824424	0.14175579	0.7164529	0.65754712	301.52173	0.99272919	0.08793918	3.4188242	1.68641	1.0138366	276.32812
0	O=C(Oc1ccc(cc1)c1ccc(OC(=O)C)cc1)C	160.5	13	0.46153846	0.85714287	7	3.4571266	8.2894249	952	26	12	34	47.670769	1.4020814	14	7	0.2	12	35	2	7	0.2	21	0	11.251796	9.6188021	6.1174793	4.8927345	1	270.284	20	0	16	0	0	0	0	4	0	0	21	14.53517	11.120955	9.5417137	6.7540202	0	0.48464775	5.3923173	98	1.6858264	1.4493654	-1.4493654	0.18214574	0.19175866	63.087669	51.040127	0	0	0	29.416998	0	53.436695	49.019615	0	0	0	32.141354	0	0.7786805	0.48391628	0.11555716	0.22131951	0.51608372	0.10576234	216.58411	134.59767	32.141354	61.558353	143.5448	29.416998	1.446	-1.45	1.446	-1.45	0.18257262	0.19172414	0.7786805	0.48391628	0.11555716	0.22131951	0.51608372	0.10576234	216.58411	134.59767	32.141354	61.558353	143.5448	29.416998	0.18257262	0.19172414	16.371881	7.8520408	5.3789062	11.472034	5.3893499	3.6361711	3.0913403	40.703102	21.052898	7.5966258	2	0	0	0	12	27.133842	0	0	0	189.70193	51.341549	0	3.2042	21.999775	15.490929	47.724434	0	0	0	0	147.51663	0	77.138885	7.4496002	47.724434	21.999775	0	10.486856	6.37115	141.14548	15.490929	66.652031	52.599998	0.74001557	278.14246	365.24097	3.7320001	5.9970312	-152.72443	-911.20825	-101.2234	-9.2597704	9.2597704	-0.53022999	64.858078	14.37368	-5.1263618	33.251476	0.068733752	-0.38860002	-0.63168323	4.7754307	0.056771308	13.020444	38.377834	5.4759536	-153.13658	-906.91382	-108.92376	-9.1679296	9.1679296	-0.64135998	0.90721112	5080.6548	4.3356047	5.6645703	-142.47362	-895.21063	-113.6135	-9.3515196	9.3515196	-0.5715	520.31213	329.44772	190.8644	409.52182	110.79031	476.38141	276.75339	138.58333	199.62805	0.63317329	0.36682674	0.7870695	0.21293047	0.91556853	0.53189874	300.04962	1.0283679	0.042163454	4.2879267	1.1870301	0.88047177	262.82812
0	ClC(=Cc1ccccc1)c1ccc2CCc3ccc([N+](=O)[O-])c1c32	160.5	10	0.5	1	5	3.171725	8.8992586	1251	41	16	38	57.679714	1.5178872	14	3	0.073170729	17	41	2	4	0.097560972	22	0	13.58532	11.187716	8.1722097	7.0165076	0	335.78998	24	0	20	1	0	0	1	2	0	0	27	16.681435	13.104083	11.647867	9.5824833	0	0.44886449	5.7548876	132	1.5092633	1.2411301	-1.2411301	0.22509904	0.20812777	36.044735	48.890434	0	0	0	6.6995511	0	38.491688	127.62118	0	0	0	33.931049	0	0.86070079	0.68583673	0.11633025	0.1392992	0.3141633	0.022968948	251.04803	200.04391	33.931049	40.6306	91.63472	6.6995511	1.242	-1.242	1.242	-1.242	0.22463769	0.20772947	0.86070079	0.68583673	0.11633025	0.1392992	0.3141633	0.022968948	251.04803	200.04391	33.931049	40.6306	91.63472	6.6995511	0.22463769	0.20772947	17.415638	7.3188691	3.3599999	12.893392	5.3419766	2.4274299	2.8698418	49.419102	16.980898	9.5135441	0	0	0	0	21	0	0	0	0	241.0829	40.6306	0	5.5834398	0	7.0856161	0	50.935009	12.7423	37.736813	0	167.4352	17.643185	41.905392	9.8176403	7.0856161	0	50.935009	12.7423	11.403283	196.52547	17.643185	39.148643	45.82	0.77435565	291.67862	433.63794	6.4980001	5.9066677	-172.15271	-1212.3953	89.615753	-9.13309	9.13309	-1.13425	90.058212	16.27327	-1.3228563	45.428551	0.071805343	-4.5043511	0.31460464	6.3007197	0.059816692	21.669264	46.751408	5.6465802	-171.5265	-1200.2424	87.094078	-9.1644001	9.1644001	-1.32366	1.3341796	4385.813	3.6140251	5.8499875	-158.1532	-1188.7604	73.106262	-9.16681	9.16681	-1.29728	545.56201	286.89911	258.6629	490.88461	54.67741	356.3287	321.25931	28.236221	35.069389	0.52587813	0.4741219	0.89977783	0.10022218	0.6531406	0.58885938	338.31265	1.0858754	0.038054783	3.7707329	1.786255	0.7355808	309.23438
0	O=C1CC2CC(O)CCC2(C)C2CC(O)C3(C)C(CCC3C(C)CCC(=O)OCC)C12	160.5	16	0.5	1	8	3.5844371	9.6115084	2569	63	0	73	91.558784	1.25423	42	12	0.15789473	0	76	2	12	0.15789473	74	0	19.809042	17.689871	12.668848	11.251403	1	434.617	31	0	26	0	0	0	0	5	0	0	34	22.551678	17.84457	14.6231	11.405451	0	0.36875206	6.0874629	174	1.5376256	2.3032353	-2.3032353	0.11382256	0.17009835	170.95653	41.822693	8.458519	0	20.648346	14.708499	0	79.656868	56.243034	0	0	0	27.133842	18.038837	0.81600285	0.4137221	0.1032124	0.18399718	0.5862779	0.080784775	357.13763	181.07259	45.17268	80.529526	256.59457	35.356846	2.3	-2.3010001	2.3	-2.3010001	0.11391304	0.17036071	0.81600285	0.4137221	0.1032124	0.18399718	0.5862779	0.080784775	357.13763	181.07259	45.17268	80.529526	256.59457	35.356846	0.11391304	0.17036071	24.134949	8.9818439	3.9669421	22.730574	8.4417458	3.7227769	6.1898623	77.775307	49.746693	11.991298	4	0	0	2	24	27.133842	0	0	0	312.13699	25.670774	27.133842	4.1353998	50.770454	13.433075	71.661621	20.926258	26.464777	0	0	0	169.81564	133.30406	11.80346	58.724319	50.770454	26.464777	12.937299	0	169.81564	34.359333	133.30406	83.830002	0.69702232	437.66718	623.53381	3.9360001	5.3493938	-239.0549	-2280.5859	-274.83405	-10.09585	10.09585	1.00001	122.94988	28.232462	-1.0703533	55.958996	0.035597652	-5.5659924	0.83123118	13.160942	0.15766096	24.730652	57.02935	5.3454385	-239.85281	-2237.7029	-185.58612	-10.45125	10.45125	0.76428998	1.1192259	9716.8291	4.7283425	5.1363344	-225.46693	-2252.4375	-257.3566	-10.29664	10.29664	0.92322999	679.66107	505.12933	174.53174	534.31848	145.34261	1161.7975	401.59753	330.5976	760.19995	0.74320769	0.25679231	0.78615427	0.2138457	1.7093776	0.59087908	472.54453	0.97097385	0.083706006	4.5239677	1.4956017	1.3088739	447.60938
0	O=C1C(=CC(C=C2C(=O)C3(C)CCC2C3(C)C)(CCC)C(=O)OCC)C2CCC1(C)C2(C)C	161	10	0.5	1	5	3.2371047	9.8605518	2742	69	0	75	91.80262	1.2240349	42	15	0.1923077	0	78	5	17	0.21794872	73	0	21.892141	20.259148	12.955943	11.850771	1	454.651	33	0	29	0	0	0	0	4	0	0	36	24.61252	20.905413	15.231982	12.591682	0	0.3512581	6.1699252	194	1.6887646	2.0269713	-2.0269713	0.13617392	0.15519936	162.08467	32.012836	0	16.917038	0	14.708499	0	66.671326	164.44487	0	0	0	40.700764	2.503756	0.88418412	0.5485934	0.086401477	0.1158159	0.4514066	0.029414425	442.13074	274.32071	43.204517	57.913017	225.72304	14.708499	2.033	-2.0280001	2.033	-2.0280001	0.13575996	0.15532544	0.88418412	0.5485934	0.086401477	0.1158159	0.4514066	0.029414425	442.13074	274.32071	43.204517	57.913017	225.72304	14.708499	0.13575996	0.15532544	26.074074	8.2644453	3.3298647	22.786734	7.1907492	2.8879924	4.9652634	82.253304	50.704693	13.000546	3	0	0	0	26	40.700764	0	0	0	392.62817	34.129295	0	6.2392001	0	19.120686	82.58654	20.926258	8.8215923	6.37115	0	35.286369	113.21043	266.60812	12.9378	82.58654	0	8.8215923	6.37115	0	148.4968	40.046944	266.60812	60.439999	0.67944318	500.04376	669.15234	5.7189999	3.9744837	-241.173	-2489.3137	120.6913	-7.3115702	7.3115702	-1.63586	473.53363	310.99615	1.427862	103.36592	0.19270921	-6.2220726	-6.8684669	65.412926	0.27253684	0.60821974	101.9033	4.8734541	-241.81602	-2426.8574	224.94614	-9.3917799	9.3917799	0.047510002	1.0841414	7275.7622	4.00037	2.4690688	-227.59659	-2461.0532	85.875328	-7.6570601	7.6570601	-2.22174	703.06848	490.50208	212.56638	640.76483	62.303654	997.19073	431.08463	277.9357	566.10614	0.69765908	0.30234092	0.91138321	0.088616766	1.4183409	0.61314744	516.80591	0.95286584	0.26938036	3.0846326	2.8070419	1.6009818	477.14062
0	Nc1cc(N)c(C=Cc2ccccc2)c(N)c1C=Cc1ccccc1	161	14	0.5	1	7	3.5280344	8.9841957	1632	37	18	46	58.9828	1.2822348	21	7	0.14583333	18	48	2	9	0.1875	28	0	13.892304	12.160254	8.0861101	7.2200847	0	327.431	25	0	22	0	0	0	3	0	0	0	27	17.648054	14.648053	12.147867	10.415816	0	0.42433795	5.7548876	126	1.4984248	1.7764748	-1.7764748	0.06977576	0.16983058	24.515734	63.980789	51.714077	0	0	0	0	16.671984	171.56865	0	0	0	0	19.953358	0.94272935	0.59756386	0.05727065	0.05727065	0.40243614	0	328.45123	208.194	19.953358	19.953358	140.2106	0	1.775	-1.778	1.775	-1.778	0.069859155	0.16985376	0.94272935	0.59756386	0.05727065	0.05727065	0.40243614	0	328.45123	208.194	19.953358	19.953358	140.2106	0	0.069859155	0.16985376	19.753086	9.7962961	5.489603	13.572506	6.6163568	3.6599333	3.5920217	56.022652	20.977346	10.294617	0	0	0	3	19	0	0	0	53.22747	245.96158	20.098654	0	4.7740002	98.691559	0	0	0	12.7423	0	0	194.07503	70.572739	8.2702427	11.04192	0	0	0	12.7423	8.2702427	292.7666	70.572739	0	78.059998	0.66994232	348.4046	488.74503	5.1269999	1.1117702	-161.54886	-1193.3207	98.13636	-8.1183205	8.1183205	0.016659999	117.3988	14.67829	-0.026617743	57.721485	0.038331714	0.73188162	0.33997607	6.4981084	0.33431777	38.122604	57.7481	1.2656785	-161.71432	-1184.5699	108.10406	-8.5776396	8.5776396	-0.0502	0.01323193	7120.5732	4.6633453	3.2439711	-148.0999	-1169.8423	100.08818	-8.2894201	8.2894201	-0.16085	632.98846	396.55914	236.42931	603.66693	29.321512	703.89252	420.37131	160.12984	283.52118	0.6264872	0.37351283	0.95367765	0.046322349	1.1120148	0.66410583	382.73862	0.96414006	0.042276531	4.4254642	2.1364787	0.90993106	339.60938
0	FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1cccc(C)c1	161	12	0.5	1	6	3.3557611	9.008275	1506	38	12	38	69.073776	1.8177309	13	5	0.125	12	40	3	6	0.15000001	25	0	13.079935	9.6961527	7.3211555	4.9820509	0	346.31198	25	0	17	0	3	0	4	1	0	0	27	18.026733	11.328063	11.859192	6.982182	0	0.42433795	5.7548876	132	1.6393173	2.019237	-2.019237	0.2169957	0.1304432	19.495708	45.088024	0	22.018116	0	0	21.995033	69.97583	61.274521	0	58.44334	0	13.566921	0	0.88596731	0.65177399	0.04350359	0.11403271	0.34822598	0.070529111	276.29553	203.26062	13.566921	35.561954	108.59689	21.995033	2.0209999	-2.0179999	2.0209999	-2.0179999	0.2167244	0.13032706	0.88596731	0.65177399	0.04350359	0.11403271	0.34822598	0.070529111	276.29553	203.26062	13.566921	35.561954	108.59689	21.995033	0.2167244	0.13032706	19.753086	8.3471403	4.8379841	14.000993	5.8243823	3.3361831	3.2618854	45.461308	21.418692	8.6720858	3	0	0	1	15	32.409	0	0	9.4210396	218.66486	39.747734	0	3.72802	3.0017917	36.420025	23.862217	0	3.185575	33.326015	0	158.78867	0	83.719849	8.9654703	23.862217	78.206352	10.761308	3.185575	23.401724	158.78867	10.772279	33.326015	57.060001	0.83616126	311.85748	414.16891	4.16676	4.1003575	-214.905	-1361.1144	-28.28788	-8.8955202	8.8955202	-1.3584599	81.252838	26.449099	2.2573385	44.307293	0.000697014	-3.7105589	0.10736681	4.454731	0.77648568	5.93365	42.049953	3.8350954	-214.39803	-1355.4191	-61.879391	-9.0406504	9.0406504	-1.43152	0.39725509	5964.4141	4.1500192	4.7249484	-194.08623	-1317.5905	-58.735512	-8.8418398	8.8418398	-1.57119	573.92358	263.20065	310.7229	537.00543	36.918098	531.92853	627.03882	47.522243	95.110283	0.45859879	0.54140121	0.93567419	0.064325817	0.92682821	1.0925477	329.78296	1.1338228	0.005651327	4.2990246	2.0868735	0.3231805	305.4375
0	BrC(c1ccccc1)C(Br)C1CCC(C)(C(=O)O)C1(C)C	161	10	0.5	1	5	3.0736427	8.5036917	879	39	6	43	61.73502	1.4356982	22	8	0.18181819	6	44	1	8	0.18181819	37	0	15.8164	11.033015	9.1120195	6.416502	1	418.16901	21	2	17	0	0	0	0	2	0	0	22	15.836499	11.836499	9.7150497	7.4056487	0	0.46827638	5.4594316	112	2.1065633	1.3863045	-1.3863045	0.19192547	0.23865125	68.246178	21.326929	0	0	10.324173	14.708499	0	38.358845	186.01958	0	0	0	13.566921	7.7675405	0.87131631	0.68193215	0.059209984	0.12868369	0.31806785	0.069473706	313.95151	245.71288	21.334461	46.367134	114.60578	25.032671	1.391	-1.387	1.391	-1.387	0.19122933	0.23864456	0.87131631	0.68193215	0.059209984	0.12868369	0.31806785	0.069473706	313.95151	245.71288	21.334461	46.367134	114.60578	25.032671	0.19122933	0.23864456	17.355371	6.2456746	2.933454	18.611233	6.7215991	3.1656139	5.9570117	52.293446	27.588554	9.2654057	2	0	0	2	18	0	0	0	0	295.056	14.708499	27.133842	5.5086999	0	7.7454643	28.142542	25.385227	7.5963712	0	0	88.215919	42.017136	191.88623	9.3183804	23.862217	0	29.796022	11.746226	0	125.95274	7.7454643	191.88623	37.299999	0.92644191	360.31866	451.37097	5.664	5.9613147	-165.99448	-1201.54	-77.249557	-9.9544401	9.9544401	-0.26078001	80.663551	17.020086	0.34627298	42.969784	0.008197918	-3.4557872	1.4954461	9.2509918	0.26185876	9.9190454	42.623508	5.9267826	-165.84741	-1185.7812	-40.468441	-9.8503904	9.8503904	-0.48280001	0.87277132	4705.7451	3.3545809	5.953269	-158.24161	-1190.813	-85.218193	-10.07684	10.07684	-0.79819	526.17584	243.20523	282.97061	456.93066	69.245171	338.29846	392.48022	39.765385	54.181767	0.46221283	0.53778714	0.8683992	0.13160081	0.64293808	0.74591076	346.81595	1.2578876	0.2261731	2.8198922	1.593274	1.3410747	332.4375
0	O=C1CC2CC(OCCC)CCC2(C)C2CCC3(C)C(CCC3OCCC)C12	161	16	0.5	1	8	3.5118854	9.3084841	1971	55	0	70	81.721184	1.1674455	42	10	0.1369863	0	73	1	10	0.1369863	72	0	18.674128	17.449383	12.195533	10.942654	0	390.608	28	0	25	0	0	0	0	3	0	0	31	19.940947	17.526733	13.435854	11.042007	0	0.39893496	5.9541965	156	1.5114371	1.7187865	-1.7187865	0.079856254	0.21908027	192.15779	35.402172	8.458519	0	0	0	0	78.311821	74.990707	0	0	0	13.566921	5.0075121	0.95446277	0.42137504	0.045537241	0.045537241	0.57862496	0	389.32101	171.87697	18.574432	18.574432	236.01849	0	1.717	-1.7180001	1.717	-1.7180001	0.079790331	0.21944121	0.95446277	0.42137504	0.045537241	0.045537241	0.57862496	0	389.32101	171.87697	18.574432	18.574432	236.01849	0	0.079790331	0.21944121	21.240376	8.2625618	3.5496745	20.548443	7.9832878	3.4266126	5.8587189	74.411308	50.704693	11.332672	3	0	0	0	24	18.574432	0	0	0	345.58688	8.458519	0	5.7985001	0	5.6876111	58.79929	41.852516	17.643185	0	0	0	188.68405	133.30406	11.2179	45.861992	0	17.643185	12.937299	0	188.68405	47.540127	133.30406	35.529999	0.66032076	407.89545	591.54279	5.7849998	0.99242431	-205.68852	-1924.1404	-185.86137	-9.9118404	9.9118404	0.99694002	104.01394	26.220026	-1.246814	50.957012	0.003799564	0.16865268	0.5096488	10.121155	2.2217476	16.202303	52.203827	0.85524035	-206.37862	-1894.2008	-116.38615	-10.41602	10.41602	0.73948997	0.1463289	8197.1084	4.5809946	0.92624724	-194.83267	-1900.4534	-166.18945	-10.10753	10.10753	0.90796	686.75635	550.26013	136.49622	659.06348	27.692865	944.79663	234.5005	413.76392	710.29614	0.80124503	0.19875494	0.95967585	0.040324148	1.3757378	0.341461	456.38293	0.9305383	0.085711621	4.5789533	1.6385621	1.3405595	419.76562
0	s1c2ccccc2[nH0]c1C(=NNc1ccc(O)cc1)C(=O)N	161	12	0.5	1	6	3.3500562	8.6124001	1126	31	15	34	61.350826	1.8044361	12	6	0.16666667	16	36	2	7	0.19444445	18	0	12.170786	8.1188021	7.2342958	4.1487174	0	312.353	22	0	15	0	0	0	4	2	0	1	24	15.526733	9.6983061	10.63103	5.9494896	0	0.46637034	5.5849624	114	1.5045627	2.0281808	-2.0281808	0.13324617	0.17973632	15.375164	49.281158	0	52.317207	10.324173	12.949531	0	65.459122	36.764713	0	13.296394	0	19.249496	14.418659	0.80326587	0.51544583	0.11632347	0.19673412	0.48455417	0.080410644	232.49376	149.18839	33.668156	56.94186	140.24724	23.273705	2.026	-2.0280001	2.026	-2.0280001	0.13326752	0.17998028	0.80326587	0.51544583	0.11632347	0.19673412	0.48455417	0.080410644	232.49376	149.18839	33.668156	56.94186	140.24724	23.273705	0.13326752	0.17998028	16.84375	7.7134986	4.3083901	12.321858	5.5516844	3.0644443	3.1094122	43.305515	17.676483	8.5701075	4	0	0	3	10	28.670536	0	0	27.163528	150.41318	50.182316	13.566921	2.3034	58.282413	42.689289	23.862217	0	0.92957383	16.663008	0	144.0354	0	39.277863	8.7080898	23.862217	58.833763	0	6.1730018	56.432091	141.14548	8.0155315	31.277687	100.6	0.81263745	289.43561	384.36945	2.4879999	3.1232212	-162.45911	-1024.7808	47.585892	-8.2867804	8.2867804	-0.98710001	66.883415	14.061094	-2.7159858	43.666859	0.000165843	-2.4233077	0.52376795	4.0334344	9.2509079	4.5980973	46.382843	3.5174601	-164.23642	-1029.8199	21.42149	-8.6361198	8.6361198	-1.09624	0.77928638	5393.0781	4.1552343	2.6481106	-146.66174	-998.97321	39.799911	-8.2164803	8.2164803	-1.19846	529.50494	311.33047	218.17448	429.02496	100.47998	630.75549	442.45786	93.155983	188.29767	0.58796519	0.41203484	0.81023788	0.18976212	1.1912174	0.83560663	302.07449	1.1034162	0.0000127	4.2680807	1.9213802	0.015213503	283.07812
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1cccc2ccccc21)c1ccc([N+](=O)[O-])cc1	161	14	0.5	1	7	3.5537887	10.008198	3478	63	27	51	85.572487	1.6778919	16	6	0.10909091	28	55	2	6	0.10909091	25	0	18.806267	14.237604	11.931347	8.3034182	0	484.48798	35	0	26	0	0	0	2	6	0	1	39	24.578775	17.087212	16.875048	11.915816	0	0.34185782	6.2854023	192	1.3801757	2.8850737	-2.8850737	0.11689199	0.1615964	53.436695	72.274208	0	0	8.458519	26.042223	4.1846013	28.926888	139.9471	0	0	0	47.497971	37.918884	0.703592	0.60735297	0.20401119	0.296408	0.39264706	0.092396796	294.5849	254.29083	85.416855	124.1022	164.39626	38.685345	2.885	-2.882	2.885	-2.882	0.11681109	0.16169327	0.703592	0.60735297	0.20401119	0.296408	0.39264706	0.092396796	294.5849	254.29083	85.416855	124.1022	164.39626	38.685345	0.11681109	0.16169327	26.60092	11.396122	5.4400001	18.837511	7.9819345	3.7799327	4.2959933	66.340691	28.097313	13.045509	4	0	0	0	23	56.468704	0	0	0	274.1673	76.662346	0	5.4668002	0	80.541512	6.8792672	50.935009	29.804539	12.835588	0	296.07129	0	2.7567475	12.78677	88.853638	19.596598	54.036476	5.9423227	16.537073	282.29095	5.6876111	6.8792672	123.06	0.81851876	418.68707	591.9082	5.553	4.7293921	-263.24612	-2154.1589	70.99189	-9.0676003	9.0676003	-1.87212	93.275925	13.266517	-6.3713751	61.809498	0.10037001	-13.013307	-0.17266865	7.7281513	2.8230705	10.544057	68.18087	5.9092469	-265.00339	-2120.7209	178.22873	-8.9072704	8.9072704	-1.92357	1.8149469	10492.868	4.6537771	4.9438572	-242.43948	-2100.9639	50.434769	-9.1327496	9.1327496	-1.84708	704.15594	338.35037	365.80554	541.15863	162.99727	976.14081	1054.2516	27.455183	78.110786	0.4805049	0.51949513	0.76852107	0.23147894	1.3862566	1.4971849	453.88458	1.1518716	0.081254877	4.2594252	2.3743942	1.2141594	420.60938
0	Clc1ccc(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)c(Cl)c1	161	12	0.5	1	6	3.3597939	8.7445908	1248	36	15	34	57.310349	1.6855985	11	5	0.1388889	16	36	1	6	0.16666667	18	1	13.598093	9.0414515	7.4617386	4.0653839	0	344.20499	23	0	16	2	0	0	5	0	0	0	25	16.396976	10.698306	11.096556	5.857738	0	0.45137304	5.643856	120	1.5390886	1.5592889	-1.5592889	0.12617312	0.20834978	40.554592	54.476101	20.299505	26.509127	0	0	0	61.274521	83.673698	0	31.038883	5.6825762	0	0	0.98243457	0.56155986	0.017565433	0.017565433	0.43844011	0	317.82645	181.66968	5.6825762	5.6825762	141.83932	0	1.561	-1.558	1.561	-1.558	0.12620115	0.20860077	0.98243457	0.56155986	0.017565433	0.017565433	0.43844011	0	317.82645	181.66968	5.6825762	5.6825762	141.83932	0	0.12620115	0.20860077	17.811199	7.9200001	3.9837031	13.642914	5.987494	2.9818122	3.5516026	45.354725	17.485277	9.1130171	3	0	0	1	13	32.846104	0	0	9.4210396	233.06181	37.988766	0	4.6316838	0	39.329597	0	47.661102	2.3279202	16.663008	0	134.79178	0	113.95123	9.3909702	0	66.406982	0	18.929667	31.934464	123.50229	2.7567475	111.19447	66	0.83371073	323.509	412.85901	4.244	1.2609338	-172.49652	-1083.1602	170.84187	-8.5760803	8.5760803	-1.05431	65.515961	12.710525	4.3623142	45.46172	0.001749085	-2.2326019	0.31414858	3.4945447	0.4783985	3.5332742	41.099407	3.0599258	-170.96768	-1078.3894	135.50449	-8.8491602	8.8491602	-1.16523	0.50973004	6858.4746	4.4638047	2.2787607	-152.04482	-1051.511	141.40598	-8.7156496	8.7156496	-1.18139	574.36542	260.14655	314.2189	563.10522	11.260242	406.08878	489.55304	54.072342	83.464272	0.45292863	0.5470714	0.98039532	0.019604662	0.70702159	0.85233718	332.00488	1.1331851	0.003277667	4.0578542	1.9604274	0.23231584	303.75
0	N#Cc1c(N)[nH0]([nH0]c1c1ccccc1)c1ccccc1	161	10	0.5	1	5	3.0361824	8.3656635	781	31	17	32	44.98045	1.4056391	12	4	0.11764706	17	34	0	4	0.11764706	16	1	10.692493	8.7735023	6.2044697	4.8213673	0	260.29999	20	0	16	0	0	0	4	0	0	0	22	13.949383	10.664926	9.8088617	7.0412416	0	0.49991596	5.4594316	104	1.6853963	1.4024494	-1.4024494	0.089636967	0.20366068	2.2085397	49.353413	57.636185	0	0	0	0	24.509808	98.03923	0	27.163528	0	6.6511192	0	0.97495455	0.58880335	0.025045466	0.025045466	0.41119668	0	258.91071	156.36369	6.6511192	6.6511192	109.19814	0	1.403	-1.403	1.403	-1.403	0.089807555	0.2038489	0.97495455	0.58880335	0.025045466	0.025045466	0.41119668	0	258.91071	156.36369	6.6511192	6.6511192	109.19814	0	0.089807555	0.2038489	14.917356	6.8400002	3.1224489	9.3772812	4.1828837	1.8711393	1.9612041	40.561516	15.098484	7.8334002	2	0	0	1	13	27.163528	0	0	17.742489	182.80153	24.589664	0	2.9931841	32.897186	18.439579	0	47.661102	3.185575	0	0	185.13092	0	2.3279202	7.8127398	0	49.498936	0	19.787321	11.02699	209.32903	0	0	67.629997	0.71515357	265.56183	363.97775	2.8469999	4.6256356	-131.72658	-849.36249	161.99036	-8.9423904	8.9423904	-0.45225999	57.314823	6.3766613	-0.50869656	37.44389	0.096282631	-2.4390283	1.0534931	3.9839468	0.32339478	8.3605537	37.952583	3.5156856	-131.86815	-847.09033	126.51321	-9.2112703	9.2112703	-0.40463999	0.22401671	3229.0508	3.5220892	4.7874775	-118.22218	-826.40826	138.75015	-9.0377998	9.0377998	-0.81037003	499.07523	275.58817	223.48706	491.27896	7.7962589	386.65018	313.55234	52.101097	73.097839	0.55219764	0.44780236	0.98437858	0.015621411	0.7747333	0.62826669	286.24625	0.99357069	0.032584187	3.4729834	1.8760679	0.62691134	261.98438
0	SC(=Cc1ccc(O)c(OC)c1)C(=O)O	161	8	0.5	1	4	2.8722565	7.5011172	388	20	6	25	41.657845	1.6663138	10	7	0.28	6	25	2	8	0.31999999	17	0	8.8619652	5.809401	4.4999146	2.5653841	1	226.252	15	0	10	0	0	0	0	4	0	1	15	11.422285	6.7151785	7.0409126	3.6161563	0	0.56650949	4.9068904	70	2.3997047	1.5850067	-1.5850067	0.18760125	0.22540505	24.997658	34.042305	24.698135	0	20.648346	14.708499	0	38.973251	12.254904	26.362989	0	0	13.566921	18.038837	0.70667982	0.47832152	0.13844453	0.29332018	0.52167851	0.15487564	161.32924	109.1969	31.605757	66.962601	119.09494	35.356846	1.584	-1.585	1.584	-1.585	0.1875	0.22523659	0.70667982	0.47832152	0.13844453	0.29332018	0.52167851	0.15487564	161.32924	109.1969	31.605757	66.962601	119.09494	35.356846	0.1875	0.22523659	13.066667	5.915	3.8109641	10.899147	4.864778	3.0983367	3.5347955	30.375931	16.086069	5.8244271	3	0	0	3	8	0	0	0	0	136.67006	34.129295	40.700764	1.5281	36.385113	7.7454643	23.862217	25.385227	3.185575	83.04171	0	52.929554	17.643185	10.486856	5.9258599	23.862217	36.385113	25.385227	15.223166	0	52.929554	25.388649	81.490982	105.56	0.83521503	228.29184	270.89072	2.4779999	4.5614171	-125.45941	-659.07959	-115.54247	-8.7854004	8.7854004	-0.52985001	55.924343	13.766385	0.53848481	32.07864	0.004111392	-7.1224308	1.1405312	2.1991456	0.7554304	6.735528	31.540155	6.762414	-127.36523	-657.38605	-130.4511	-9.0907803	9.0907803	-0.31033999	0.79642951	2288.9136	3.1806691	4.426209	-117.02941	-644.55231	-115.46327	-8.8711901	8.8711901	-0.62131	409.58026	247.57764	162.00261	286.77811	122.80215	392.16299	256.77414	85.575035	135.38885	0.60446674	0.39553326	0.70017558	0.29982439	0.9574753	0.62692022	231.07446	1.1362309	0.10673527	2.9703124	1.3434734	0.9704119	199.125
0	Brc1cc(C#CC(=O)O)cc(c1)C=CC(=O)O	161	10	0.5	1	5	3.1320345	7.8574986	584	19	6	24	39.368065	1.640336	7	6	0.25	6	24	3	8	0.33333334	14	1	10.061636	6.3867512	5.2301769	3.3927345	0	295.08798	17	1	12	0	0	0	0	4	0	0	17	12.836499	7.8364987	7.9692345	5.0824828	0	0.52255934	5.0874629	78	2.3279142	1.4483079	-1.4483079	0.23264886	0.22642221	32.524147	21.326929	0	0	20.648346	14.708499	14.708499	51.228157	59.433342	0	0	13.566921	13.566921	15.535081	0.63951254	0.59604394	0.16586763	0.36048749	0.40395606	0.19461986	164.51257	153.33041	42.668922	92.734268	103.91642	50.065342	1.449	-1.449	1.449	-1.449	0.23257419	0.226363	0.63951254	0.59604394	0.16586763	0.36048749	0.40395606	0.19461986	164.51257	153.33041	42.668922	92.734268	103.91642	50.065342	0.23257419	0.226363	15.058824	7.4380164	6.4793386	11.737766	5.6997843	4.8980341	3.9354551	32.045551	10.858449	6.5281653	4	0	0	4	11	0	0	0	0	160.9536	29.416998	54.267685	2.056308	0	15.490929	47.724434	84.831604	6.37115	0	0	73.627838	17.643185	45.954094	6.60496	47.724434	0	50.770454	40.432297	3.0551045	70.572739	33.134113	45.954094	74.599998	0.9639318	257.24683	306.12955	3.559	6.3502545	-141.61023	-679.60828	-71.734444	-10.23866	10.23866	-1.4440399	29.113401	2.8438194	-2.5907362	21.292259	0.016632907	-10.204123	0.25530455	1.5572187	0.20536722	3.1481671	23.882996	6.3283148	-141.68475	-676.86957	-83.003838	-10.063	10.063	-1.40141	0.8707661	4694.2241	3.9884684	6.3983421	-132.50835	-666.88647	-76.367058	-10.23423	10.23423	-1.42693	485.16498	201.95778	283.20721	264.7356	220.42938	292.63681	410.36725	81.249435	117.73042	0.41626617	0.5837338	0.54566097	0.45433903	0.60316968	0.84583032	263.19827	1.2810767	0.029829953	3.4722557	1.6154612	0.5997054	230.34375
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1[nH0]cccc1C	161	14	0.5	1	7	3.5537138	9.9933882	3374	81	6	42	76.735619	1.8270385	7	11	0.26190478	6	42	1	11	0.26190478	35	0	16.012909	8.2320509	8.1039696	3.7053418	0	554.19995	35	0	15	0	17	0	2	1	0	0	35	28.267584	8.8533716	15.159702	4.3576069	0	0.31599712	6.129283	194	3.4838681	4.1185074	-4.1185074	0.11177268	0.074216425	29.542074	12.796158	11.190562	8.6190128	0	0	37.627407	33.211121	12.254904	0	202.44681	5.6825762	13.566921	0.13689101	0.84468055	0.72818804	0.052813236	0.15531944	0.27181193	0.10250621	310.06064	267.29922	19.386389	57.013794	99.775215	37.627407	4.1170001	-4.1199999	4.1170001	-4.1199999	0.11173184	0.074271843	0.84468055	0.72818804	0.052813236	0.15531944	0.27181193	0.10250621	310.06064	267.29922	19.386389	57.013794	99.775215	37.627407	0.11173184	0.074271843	33.028572	9.6321545	4.9342403	27.279243	7.9084158	4.0338607	6.1638741	43.538551	31.041449	7.5903902	2	0	0	1	30	19.249496	0	0	5.6825762	310.65817	24.140093	0	6.3379202	0	60.583092	23.862217	0	3.185575	0	0	52.500725	0	289.97586	7.8287702	23.862217	271.10745	20.528027	3.185575	20.338671	52.500725	5.2587838	33.326015	41.990002	1.27411	367.07443	434.97028	8.4281998	3.9113624	-476.95651	-3290.5674	-778.23566	-9.6186504	9.6186504	-1.14627	65.019585	19.882195	3.8260059	29.059544	0.095285468	3.9733717	0.74978483	2.8749273	2.1389306	12.357853	25.233538	4.9640164	-472.79074	-3203.6099	-739.1532	-9.8066597	9.8066597	-1.75317	0.52125984	9929.7637	4.2328825	4.1234722	-433.28821	-3158.8105	-836.39362	-9.56001	9.56001	-1.56443	592.1665	161.79433	430.37219	557.61157	34.554935	666.10724	1773.1334	268.57788	1107.0262	0.27322435	0.72677565	0.94164658	0.058353409	1.1248647	2.9943156	372.46976	1.6928598	0.063228443	4.282793	1.5693955	1.0769197	327.375
0	O=C(Nc1ccccc1)C1Cc2ccccc21	161	10	0.5	1	5	3.0749569	7.8494639	552	22	12	30	40.497643	1.3499215	13	3	0.09375	12	32	1	3	0.09375	19	0	9.3888578	8.4806099	5.7813101	5.0771856	0	223.27499	17	0	15	0	0	0	1	1	0	0	19	11.664926	9.957819	8.3433371	6.9494896	0	0.56150466	5.2479277	90	1.481184	1.1807164	-1.1807164	0.19732149	0.27579176	19.495708	38.388474	0	8.6190128	12.949531	0	0	37.628201	85.784325	0	0	0	13.566921	0.13689101	0.8769291	0.63312984	0.063276865	0.12307087	0.36687016	0.059794001	189.91573	137.11633	13.703812	26.653343	79.452728	12.949531	1.182	-1.1799999	1.182	-1.1799999	0.19712351	0.27627119	0.8769291	0.63312984	0.063276865	0.12307087	0.36687016	0.059794001	189.91573	137.11633	13.703812	26.653343	79.452728	12.949531	0.19712351	0.27627119	12.055402	5.3254437	2.5599999	8.3852787	3.6115484	1.7011817	1.7814023	36.97031	15.829691	6.8378296	1	0	0	1	13	13.566921	0	0	5.6825762	164.71057	19.649082	0	2.9649701	0	23.269535	23.862217	0	6.37115	18.868406	4.4107962	158.78867	0	2.7567475	6.7958698	23.862217	0	0	10.781946	20.767498	177.65706	5.2587838	0	29.1	0.69620878	216.56906	320.70123	2.71	2.5995879	-113.80503	-697.22314	57.531071	-8.9302902	8.9302902	0.083760001	57.105179	19.817934	-2.146524	30.452885	0.10458116	-2.4008548	-0.55056769	3.1223919	0.48828641	4.1579542	32.599407	2.440253	-113.99477	-693.43085	46.13628	-8.8229904	8.8229904	-0.01232	0.51562822	2286.4128	3.2000539	2.5534034	-105.43974	-682.02161	42.986	-8.8350496	8.8350496	-0.047040001	450.19443	245.94319	204.25122	409.5755	40.618935	290.70486	241.01645	41.691971	49.688416	0.5463044	0.4536956	0.90977466	0.090225324	0.64573181	0.53536081	254.61775	0.96931213	0.085605338	3.1116066	1.5228034	0.91040599	230.34375
0	O=[N+]([O-])c1ccc(cc1)C=CC(=O)c1ccccc1	161	12	0.5	1	6	3.3777163	8.1494045	826	25	12	30	45.794724	1.5264908	11	4	0.12903225	12	31	3	5	0.16129032	16	0	10.022812	8.350853	5.6856136	4.8927345	1	253.25699	19	0	15	0	0	0	1	3	0	0	20	13.664926	10.087576	9.1647034	7.0993195	0	0.5023343	5.321928	92	1.6374179	1.2753297	-1.2753297	0.2126199	0.22526005	26.718348	50.947281	0	8.458519	0	6.6995511	0	38.973251	73.529427	0	0	0	47.497971	0	0.78563172	0.63285303	0.18786944	0.21436828	0.367147	0.026498837	198.62682	160.00064	47.497971	54.197521	92.8237	6.6995511	1.277	-1.275	1.277	-1.275	0.21221614	0.22509804	0.78563172	0.63285303	0.18786944	0.21436828	0.367147	0.026498837	198.62682	160.00064	47.497971	54.197521	92.8237	6.6995511	0.21221614	0.22509804	15.39	7.6952662	4.7950053	9.9856777	4.8599648	2.9645922	2.5542128	37.240723	14.239277	7.2465301	1	0	0	0	14	13.566921	0	0	0	182.33855	49.089119	0	3.4909	0	12.773228	0	50.935009	30.233366	0	0	176.43184	17.643185	2.7567475	7.2902899	30.947832	0	50.935009	6.37115	2.7567475	176.43184	23.330795	0	62.889999	0.75304514	252.82434	336.31052	4	7.8351054	-140.28882	-814.30383	41.865479	-10.08359	10.08359	-1.05179	62.662128	8.2243004	-1.4902422	40.726456	0.058928296	-4.8735275	1.3861545	3.1026578	0.16604222	9.1636324	42.216698	7.6279855	-140.54973	-804.89685	49.45351	-9.8079004	9.8079004	-1.08232	1.6468983	3773.7126	3.8601456	7.7989945	-129.45836	-795.91388	26.843031	-10.15927	10.15927	-1.0953	479.1387	254.71706	224.42165	377.56223	101.57648	325.27368	286.1376	30.295412	39.136086	0.53161442	0.46838555	0.78800195	0.21199808	0.67887163	0.59719157	270.67685	1.0625007	0.091011204	3.6003721	1.3468105	1.0861626	238.35938
0	S1c2[nH0][nH0]c([nH0]2NC1c1occc1)c1ccc(OC)cc1	161	12	0.5	1	6	3.2951598	8.46245	960	30	16	33	60.142487	1.8224996	12	4	0.11111111	16	36	0	4	0.11111111	20	0	12.001684	8.1188021	7.2937713	3.3153841	0	300.34201	21	0	14	0	0	0	4	2	0	1	24	14.23384	9.4138489	10.347668	4.7079082	0	0.49641782	5.5849624	116	1.3585089	1.7532454	-1.7532454	0.11884105	0.26538786	27.206198	69.617264	26.464941	11.190562	13.166624	0	0	73.529427	19.760618	18.842079	0	3.8753545	0	5.0075121	0.9179281	0.4504382	0.033063531	0.08207193	0.5495618	0.049008399	246.61108	121.01498	8.8828669	22.049492	147.64558	13.166624	1.7539999	-1.7539999	1.7539999	-1.7539999	0.11858609	0.26510832	0.9179281	0.4504382	0.033063531	0.08207193	0.5495618	0.049008399	246.61108	121.01498	8.8828669	22.049492	147.64558	13.166624	0.11858609	0.26510832	14.583333	6.2456746	2.8125	11.148985	4.7057033	2.0953636	2.4982769	41.545517	21.870483	8.0798998	2	0	0	1	11	18.842079	0	0	9.4210396	183.21265	46.281738	0	2.7622001	10.999887	52.990814	0	0	5.4488211	45.584293	0	131.27904	2.3471277	37.462971	7.87887	9.5073462	46.102474	0.69307917	13.039376	23.401724	125.76553	0	67.603409	65.110001	0.82063544	268.66058	365.98712	2.2809999	6.9326968	-156.74588	-1000.7936	128.86266	-8.4717703	8.4717703	-0.74422002	47.470711	15.512103	1.9380115	24.21303	0.025188161	-3.9423294	-0.88032103	4.1497884	0.23612952	4.4509239	22.275019	6.4450979	-158.63022	-1002.1794	52.843231	-8.8064003	8.8064003	-0.59854001	0.70171833	4321.5488	3.793252	7.3192358	-141.41872	-972.74329	92.07737	-8.8444405	8.8444405	-1.01179	516.96173	305.07544	211.88632	485.51614	31.445591	535.10229	371.64859	93.18911	163.45369	0.59013152	0.40986848	0.93917233	0.060827695	1.0350907	0.71890932	300.17938	1.1354414	0.056074128	3.6094034	1.8597729	0.85470587	264.51562
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1ccccc1)c1ccccc1	161	12	0.5	1	6	3.2694559	8.8845015	1280	41	12	36	58.039101	1.6121973	12	3	0.07692308	12	39	4	3	0.07692308	23	0	12.455624	9.9282036	7.4458022	5.5207257	0	320.30399	24	0	18	0	0	0	2	4	0	0	27	16.681435	11.68987	11.68154	7.6329932	0	0.44886449	5.7548876	132	1.4810015	1.9843791	-1.9843791	0.13456945	0.14375772	6.4739256	53.618797	6.6995511	4.9049287	21.408051	12.949531	0	24.509808	98.03923	10.885262	0	5.9023595	40.700764	0	0.71701187	0.62929857	0.16289546	0.28298816	0.3707014	0.12009268	205.1315	180.03743	46.603123	80.960701	106.05479	34.357582	1.985	-1.985	1.985	-1.985	0.13450882	0.14357683	0.71701187	0.62929857	0.16289546	0.28298816	0.3707014	0.12009268	205.1315	180.03743	46.603123	80.960701	106.05479	34.357582	0.13450882	0.14357683	17.415638	7.3188691	3.1283472	11.935703	4.9259663	2.0781901	2.4497862	45.089516	19.888483	8.6313171	4	0	0	0	13	51.586025	0	0	0	170.96054	53.659042	0	1.8137	3.1243138	18.961926	65.411842	0	31.458588	19.399862	0	176.43184	0	2.7567475	8.5505505	82.805412	19.399862	7.53511	9.6542244	2.7567475	176.43184	18.961926	0	76.040001	0.79470181	286.09219	403.04929	2.0680001	3.4717999	-180.36044	-1206.5223	47.587349	-9.3525696	9.3525696	-0.89060998	88.736748	36.785175	-4.6667233	38.010479	0.31881979	-3.7546341	-0.17233446	4.8830972	0.89705169	8.9115124	42.677204	3.9428806	-180.78644	-1200.1123	1.79188	-9.5648804	9.5648804	-0.79449999	0.45449242	4724.5591	3.8406034	3.5252707	-165.29256	-1180.1057	11.48717	-9.4183197	9.4183197	-0.91434997	532.76685	249.7188	283.048	415.12863	117.63818	495.69183	561.85034	33.32922	66.158501	0.46872064	0.53127939	0.77919388	0.22080614	0.93041044	1.0545895	312.13559	1.1067625	0.079393104	3.8831155	1.5819458	1.0941371	289.40625
0	O=[N+]([O-])c1ccc(cc1)c1ccc(NN(c2ccccc2)C(=O)C)cc1	161	15	0.46666667	0.875	8	3.68279	9.0692482	1907	39	18	43	67.89418	1.5789344	17	7	0.15555556	18	45	2	7	0.15555556	25	0	14.124725	11.505553	8.0171175	6.3034182	1	347.37399	26	0	20	0	0	0	3	3	0	0	28	18.518297	13.656489	12.541714	8.9931669	0	0.41210872	5.8073549	132	1.4310591	1.7974916	-1.7974916	0.1508552	0.1511036	62.753193	66.177605	0	8.6190128	12.949531	6.6995511	0	77.946503	61.274521	0	3.8753545	0	47.497971	0	0.806934	0.54801047	0.13656956	0.193066	0.4519895	0.056496445	280.64618	190.59435	47.497971	67.147049	157.1989	19.649082	1.799	-1.801	1.799	-1.801	0.15063925	0.1510272	0.806934	0.54801047	0.13656956	0.193066	0.4519895	0.056496445	280.64618	190.59435	47.497971	67.147049	157.1989	19.649082	0.15063925	0.1510272	20.727041	9.9722996	5.75	14.237177	6.7377601	3.8392556	3.6894879	52.241482	22.118519	9.9263573	1	0	0	1	17	13.566921	0	0	9.4210396	243.364	66.979233	0	4.6417999	3.0017917	30.232628	23.862217	50.935009	0	0	0	235.73254	0	41.596256	10.17571	30.947832	0	53.936798	0	32.529621	229.36139	5.2587838	33.326015	78.160004	0.74522209	347.79324	466.13486	4.8400002	4.8562584	-189.53561	-1323.712	88.444122	-9.0273504	9.0273504	-1.2675101	96.570282	15.227414	-3.4483416	62.595127	0.021180443	-6.5364075	1.8332007	7.1412077	0.31001985	9.7521505	66.043465	5.343267	-189.86977	-1319.4241	98.599152	-8.9857702	8.9857702	-1.3762	0.95507079	8020.7759	4.8051786	4.8537984	-173.21118	-1294.7927	55.85815	-9.0830603	9.0830603	-1.34395	604.78149	350.00052	254.78096	485.97943	118.80204	629.65094	458.8605	95.219559	170.79042	0.5787223	0.42127773	0.80356205	0.19643795	1.0411214	0.75872117	367.6142	1.0449302	0.091174372	4.1843071	1.7755742	1.2634555	332.4375
0	O=C(O)C1CCC2(C)C(=CCC3c4ccc(C)c(C)c4CCC32)C1	161.5	12	0.5	1	6	3.2412293	8.8741512	1237	49	6	52	61.709431	1.1867199	28	5	0.090909094	6	55	2	5	0.090909094	47	0	15.062204	14.206742	9.4283504	9.0006189	0	324.46399	24	0	22	0	0	0	0	2	0	0	27	17.060114	15.060114	11.414539	10.259839	0	0.44886449	5.7548876	138	1.5372593	1.4108884	-1.4108884	0.18641107	0.23464067	102.36926	12.796158	0	0	10.324173	14.708499	0	98.537392	57.720928	0	0	0	13.566921	7.7675405	0.85409546	0.55883539	0.06713365	0.14590454	0.44116464	0.078770898	271.42374	177.59279	21.334461	46.367134	140.19809	25.032671	1.409	-1.4119999	1.409	-1.4119999	0.18665721	0.23441926	0.85409546	0.55883539	0.06713365	0.14590454	0.44116464	0.078770898	271.42374	177.59279	21.334461	46.367134	140.19809	25.032671	0.18665721	0.23441926	17.415638	6.3106575	2.7315238	14.583081	5.2410765	2.255197	3.1846268	58.994205	31.567797	9.6344528	2	0	0	2	21	0	0	0	0	248.17012	14.708499	27.133842	5.1705098	0	7.7454643	23.862217	25.385227	21.563892	22.05398	4.4107962	52.929554	94.342026	99.978043	9.6251802	23.862217	0	34.206818	20.338671	0	166.13998	7.7454643	99.978043	37.299999	0.6733743	317.79086	481.84787	3.9189999	4.1792188	-166.55682	-1379.5458	-4.6180902	-6.2646098	6.2646098	-1.62358	228.76585	126.55556	-2.0417607	77.451416	0.40000072	-5.327035	0.46458951	24.974321	0.21064322	0.2496447	79.227242	3.9041152	-167.07196	-1377.0355	-27.66629	-8.7802801	8.7802801	-0.031479999	0.76817149	5143.7627	3.9815962	4.2811294	-157.24052	-1359.1736	-64.841072	-8.22544	8.22544	-0.25488001	555.83014	377.54877	178.2814	472.03354	83.796631	531.96619	251.73334	199.26736	280.23288	0.67925203	0.32074797	0.8492406	0.15075941	0.95706612	0.45289615	359.91147	0.95540351	0.10473742	3.7347426	1.4956912	1.2086807	339.60938
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc(OC)cc1)c1ccccc1	161.5	13	0.46153846	0.85714287	7	3.4250553	9.5574341	2315	51	23	47	75.927238	1.6154733	17	7	0.14	23	50	1	7	0.14	26	0	16.796104	13.082904	10.544281	6.8927345	0	419.457	30	0	23	0	0	0	1	5	0	1	33	21.139618	15.518297	14.519205	9.9326534	0	0.37824166	6.044394	160	1.5363183	2.6533027	-2.6533027	0.12710261	0.17571215	53.924545	80.970085	0	0	8.458519	19.342672	4.1846013	49.019615	115.43729	0	0	0	13.566921	40.422638	0.77687687	0.56691206	0.14011365	0.22312316	0.43308792	0.083009504	299.35153	218.44647	53.989559	85.975349	166.88042	31.985792	2.6530001	-2.6530001	2.6530001	-2.6530001	0.12702601	0.17565021	0.77687687	0.56691206	0.14011365	0.22312316	0.43308792	0.083009504	299.35153	218.44647	53.989559	85.975349	166.88042	31.985792	0.12702601	0.17565021	23.168043	10.29244	5.0101776	17.009859	7.4701385	3.6067462	4.2355337	59.825481	29.850519	11.551971	4	0	0	0	19	56.468704	0	0	0	269.76364	46.994022	0	4.414	10.999887	73.455894	6.8792672	0	29.804539	48.219456	0	255.63898	0	5.2434282	11.02593	81.768028	30.596485	3.1014678	11.185751	8.6343956	247.00458	5.6876111	42.263134	86.470001	0.78981954	385.32687	531.07953	4.3540001	3.2426062	-224.47305	-1745.3477	4.5183802	-9.3448696	9.3448696	-0.94178998	75.898201	16.364918	-5.9528375	49.163605	0.050011832	-12.441541	-0.66141862	4.545505	1.1026375	6.4355788	55.116444	4.0124946	-226.23485	-1723.788	98.45826	-9.2075996	9.2075996	-1.45681	1.4339067	7443.333	4.212501	3.1320698	-208.06345	-1701.5767	-4.9795699	-9.3745899	9.3745899	-0.99089998	657.09241	377.41553	279.67685	570.38342	86.708977	1001.2834	741.98273	97.738686	259.30072	0.57437211	0.42562789	0.8680414	0.13195857	1.5238092	1.1291908	414.082	1.1109145	0.06817843	4.0468316	2.551785	1.0566682	377.57812
0	O=C1OC(OC(=O)C1=Cc1ccc(N(C)C)cc1)(C)C	161.5	11	0.45454547	0.83333331	6	3.249346	8.321681	859	30	6	37	56.659546	1.5313392	17	6	0.15789473	6	38	3	7	0.18421052	29	0	11.966958	9.8867512	6.2414966	3.8987174	0	275.30399	20	0	15	0	0	0	1	4	0	0	21	14.913849	10.922285	9.2824945	5.1161566	0	0.48464775	5.3923173	104	1.8565897	1.6430312	-1.6430312	0.18384831	0.1705562	57.884182	21.326929	2.2085397	1.1085443	0	0	29.416998	122.94598	24.509808	0	0	0	32.141354	0	0.78885281	0.61602426	0.11024592	0.2111472	0.38397577	0.10090129	229.98399	179.59715	32.141354	61.558353	111.9452	29.416998	1.637	-1.642	1.637	-1.642	0.18448381	0.17052375	0.78885281	0.61602426	0.11024592	0.2111472	0.38397577	0.10090129	229.98399	179.59715	32.141354	61.558353	111.9452	29.416998	0.18448381	0.17052375	16.371881	6.405827	4.25	12.546816	4.8349605	3.1721435	3.0331681	42.04348	26.312519	7.4598751	2	0	0	0	12	27.133842	0	0	0	211.18391	41.124062	0	1.9721	3.1243138	15.490929	69.724205	0	3.185575	68.97995	0	70.572739	17.643185	69.408775	7.5008998	69.724205	0	3.1243138	6.37115	2.7567475	70.572739	33.134113	132.44641	55.84	0.74302447	291.54233	370.5181	3.224	5.1672039	-157.93837	-1017.2569	-105.55545	-8.3768997	8.3768997	-0.82318002	70.854401	19.59856	-5.9958224	34.026134	0.02549132	-2.7459152	0.79102254	2.5522299	0.27508759	13.860958	40.021957	4.7988048	-158.42567	-1005.9715	-107.02252	-8.6724901	8.6724901	-0.84182	0.45076066	3771.2515	3.7011483	4.4439106	-146.39313	-998.34863	-125.48333	-8.6508503	8.6508503	-0.98163003	510.71747	307.61157	203.1059	410.76685	99.950615	503.56015	333.49988	104.50568	170.06027	0.60231262	0.39768738	0.80429369	0.19570628	0.98598576	0.65300268	301.9968	1.0180538	0.060406566	3.939249	1.4263394	0.96817869	270.42188
0	Clc1ccc(NN=C(C#N)C(=O)OCC)cc1	161.5	11	0.45454547	0.83333331	6	3.1924891	7.849823	596	21	6	27	50.354046	1.8649647	10	7	0.25925925	6	27	2	8	0.2962963	18	1	9.8613253	6.5165076	5.2131643	3.0284741	0	251.67299	17	0	11	1	0	0	3	2	0	0	17	12.673362	7.5520415	8.1682339	4.0816817	0	0.52255934	5.0874629	76	2.2382257	1.4051062	-1.4051062	0.23067154	0.22062019	24.015455	40.54361	20.299505	8.6190128	6.6995511	0	14.708499	67.767296	29.581947	0	31.038883	0	13.566921	2.503756	0.85548669	0.55701524	0.061966538	0.14451332	0.44298476	0.082546793	221.86571	144.4588	16.070677	37.478729	114.88564	21.408051	1.404	-1.4069999	1.404	-1.4069999	0.23076923	0.22032693	0.85548669	0.55701524	0.061966538	0.14451332	0.44298476	0.082546793	221.86571	144.4588	16.070677	37.478729	114.88564	21.408051	0.23076923	0.22032693	15.058824	8.1632652	5.4444447	11.49669	6.117959	4.0203609	4.1374283	33.111931	15.54607	6.5664334	3	0	0	1	9	40.73045	0	0	9.4210396	169.1021	30.611359	0	2.2208841	0	28.39044	34.862103	68.587364	0	16.663008	0	74.073341	0	75.231407	6.5095701	34.862103	47.722363	0	16.601746	24.145582	70.572739	31.428471	72.474655	74.480003	0.82586169	259.34442	304.73987	2.1329999	2.4300151	-137.86852	-730.35046	10.54899	-9.0717297	9.0717297	-0.85883999	46.172066	13.676387	3.1233184	27.765419	0.017432513	-1.147087	-0.11191729	1.6059693	0.51722634	3.2187731	24.642101	0.90932119	-137.30328	-726.1228	1.2935899	-9.3257103	9.3257103	-0.93597001	0.235177	3762.2021	3.8663642	2.0167117	-123.40203	-710.02081	11.24477	-9.0466604	9.0466604	-1.01899	488.03354	234.57487	253.45866	440.70056	47.332962	329.34311	356.61633	18.883791	27.273218	0.4806532	0.51934683	0.90301287	0.096987113	0.67483705	0.730721	268.14011	1.1047374	0.025202664	3.4680927	1.7186563	0.55057174	227.8125
0	Clc1[nH0]c(N)[nH0]c(C)c1CCCC	161.5	8	0.5	1	4	2.6713996	7.0881062	252	17	6	27	41.794781	1.5479548	14	6	0.22222222	6	27	0	6	0.22222222	21	0	8.7269917	6.1213202	4.810709	3.0606601	0	199.685	13	0	9	1	0	0	3	0	0	0	13	9.8449354	6.4307213	6.1470656	3.3593719	0	0.6193822	4.7004399	60	2.4388895	0.97533965	-0.97533965	0.20541036	0.27735093	60.092724	0	26.248783	0	15.681574	0	0	36.150303	57.030937	0	0	11.365152	6.6511192	0	0.84195781	0.52151394	0.084495924	0.15804218	0.47848606	0.073546246	179.52275	111.19751	18.016272	33.697845	102.02308	15.681574	0.97399998	-0.977	0.97399998	-0.977	0.20533881	0.27737972	0.9155041	0.52151394	0.084495924	0.084495924	0.47848606	0	195.20433	111.19751	18.016272	18.016272	102.02308	0	0.20533881	0.27737972	11.076923	5.0242214	3	10.021887	4.504849	2.6694	3.4728527	30.655102	17.704899	5.4743109	2	0	0	1	7	11.365152	0	0	17.742489	138.03287	31.391884	0	2.3894899	32.897186	33.57106	0	0	5.9423227	18.868406	0	3.0717793	37.736813	107.69977	5.5143399	0	33.57106	0	5.9423227	4.9708719	89.502403	0	105.80067	51.799999	0.75784087	213.2206	263.49197	2.1340001	1.8108387	-101.47791	-547.66467	10.45152	-9.0760202	9.0760202	-0.11536	20.24761	8.9241543	-4.6831412	15.047913	0.00737584	-0.42122662	0.30843619	1.5135827	0.63270658	-5.5538516	19.731054	2.2302103	-100.88596	-543.70276	-4.6198201	-9.6182404	9.6182404	-0.56718999	0.37388495	1634.651	2.8611445	1.6240988	-90.488792	-532.58447	-7.2188101	-9.0185699	9.0185699	-0.3858	414.12012	265.98941	148.13069	363.65826	50.46183	259.07367	144.72369	117.8587	114.34999	0.64230013	0.35769984	0.87814689	0.12185313	0.62560034	0.34947276	231.48732	1.0157241	0.089951411	2.8806422	1.372498	0.86395931	196.59375
0	O=[N+]([O-])c1ccc(c(c1)C(=O)O)C(=O)O	161.5	7	0.42857143	0.75	4	2.6571841	7.5369945	354	22	6	20	35.319145	1.7659574	5	5	0.25	6	20	3	5	0.25	11	0	7.2066846	4.2320509	3.682251	2.2380338	0	211.129	15	0	8	0	0	0	1	6	0	0	15	11.585422	5.0080719	6.930428	3.1329932	0	0.56650949	4.9068904	72	2.6807275	1.7321301	-1.7321301	0.16869996	0.18905835	24.509808	21.241272	0	0	20.648346	36.11655	0	12.254904	0	0	0	0	61.064888	15.535081	0.30310774	0.46430725	0.40026981	0.69689226	0.53569275	0.29662248	58.005981	88.854874	76.599968	133.36487	102.51598	56.764896	1.733	-1.73	1.733	-1.73	0.16849394	0.18901734	0.30310774	0.46430725	0.40026981	0.69689226	0.53569275	0.29662248	58.005981	88.854874	76.599968	133.36487	102.51598	56.764896	0.16849394	0.18901734	13.066667	5.3650794	3.2256	8.9004564	3.5430558	2.0763693	2.1023209	23.325966	8.6380348	4.5955033	4	0	0	4	6	0	0	0	0	55.870598	70.0476	54.267685	0.99119997	0	22.576544	0	101.70546	54.095581	0	0	52.929554	0	2.7567475	4.7014999	54.810047	0	101.70546	6.37115	2.7567475	52.929554	15.490929	0	120.42	0.95519471	191.37085	221.03241	1.23	3.7583568	-139.5983	-669.71826	-132.18323	-11.63873	11.63873	-2.21192	45.980167	8.5733576	-5.2994881	21.542229	0.081085838	-13.427285	0.84868789	1.8453017	0.49221992	13.089505	26.841717	2.5641401	-140.05763	-665.83136	-127.39024	-11.31633	11.31633	-2.14327	0.59045768	1652.0662	2.7973046	3.5828679	-127.77108	-652.10309	-152.87898	-11.56992	11.56992	-2.1915901	358.25876	157.98198	200.27678	95.305115	262.95364	273.78278	346.47882	42.2948	72.696053	0.44097173	0.55902827	0.26602313	0.7339769	0.76420397	0.96711892	191.31949	1.3066682	0.092952311	2.1056561	1.6377199	0.64197415	161.57812
0	O=C1N(N(C)c2ccc3CCc4cc(OC)ccc4c3c21)c1ccccc1	162	13	0.46153846	0.85714287	7	3.3126321	9.2357407	1679	52	18	47	66.58519	1.4167062	20	4	0.078431375	18	51	1	4	0.078431375	32	0	15.39864	13.687716	9.1510382	7.0165076	1	356.42499	27	0	23	0	0	0	2	2	0	0	31	18.543242	15.681434	13.185872	9.5824833	0	0.41972107	5.9541965	154	1.3959967	1.628883	-1.628883	0.16929981	0.21358393	78.094048	79.516182	0	0	0	12.949531	0	87.511307	61.274521	0	0	0	13.566921	2.503756	0.91348004	0.49149823	0.047912635	0.086519979	0.50850177	0.038607344	306.39606	164.85651	16.070677	29.020208	170.55975	12.949531	1.6289999	-1.631	1.6289999	-1.631	0.16942909	0.21336603	0.91348004	0.48491377	0.047912635	0.086519979	0.51508623	0.038607344	306.39606	162.64796	16.070677	29.020208	172.7683	12.949531	0.16942909	0.21336603	18.992716	7.679584	3.1455576	13.245253	5.275022	2.1363509	2.5877409	57.619862	27.378139	10.518584	1	0	0	0	19	13.566921	0	0	0	270.30252	37.310909	0	4.4723401	17.003471	5.2587838	0	0	33.418941	106.01787	0	182.80299	0	10.756924	10.74925	23.862217	10.999887	6.0035834	14.800153	11.884645	214.16866	5.2587838	68.281059	32.779999	0.71284235	335.41626	500.00537	4.4029999	2.3851962	-185.21745	-1456.2882	70.808899	-8.4100599	8.4100599	-0.64973998	127.28411	41.064487	-0.086739101	71.756836	0.15345326	-4.0577807	1.7243612	8.5804901	4.4941616	4.0044813	71.843575	1.966179	-185.5843	-1447.1119	32.586102	-8.5018501	8.5018501	-0.70165998	0.6144188	5933.856	4.0802279	2.3642855	-170.98235	-1429.5231	29.991711	-8.5217104	8.5217104	-0.72143	604.98505	403.63361	197.67345	574.09998	30.885044	657.51917	322.4054	205.96017	335.11377	0.66717952	0.32674104	0.9489491	0.051050924	1.0868354	0.53291464	368.41708	1.0179027	0.023124045	3.8080389	2.5683973	0.57907295	350.15625
0	OC1CCC2(C)C(CCC34OC42CCC2(C)C(CCC23C)C(C)CCCC(C)C)C1C	162	15	0.46666667	0.875	8	3.5312898	9.6073074	2478	72	0	81	88.45359	1.0920197	50	13	0.15294118	0	85	0	13	0.15294118	85	0	21.597738	20.742277	13.862206	13.19576	1	430.71698	31	0	29	0	0	0	0	2	0	0	35	22.449383	20.742277	14.480217	13.19576	0	0.37643659	6.129283	190	1.4196228	1.7987336	-1.7987336	0.11663096	0.2176602	204.73853	9.1703148	0	0	10.324173	0	0	69.610504	157.33768	0	0	0	0	10.271297	0.95536816	0.51407129	0.022258621	0.044631828	0.48592871	0.022373207	440.85703	237.21948	10.271297	20.595469	224.23302	10.324173	1.799	-1.801	1.799	-1.801	0.11673152	0.21765685	0.95536816	0.51407129	0.022258621	0.044631828	0.48592871	0.022373207	440.85703	237.21948	10.271297	20.595469	224.23302	10.324173	0.11673152	0.21765685	22.775511	7.0083332	2.4997344	22.775511	7.0083332	2.4997344	5.1489797	85.98365	56.576351	12.674694	2	0	0	1	29	2.503756	0	0	0	399.25381	0	13.566921	7.3800998	25.385227	0	17.468536	0	22.05398	0	0	0	207.55246	233.2821	12.78078	10.999887	25.385227	22.05398	6.4686494	0	207.55246	0	233.2821	32.759998	0.64090461	461.45251	672.04541	8.6560001	1.3310211	-218.70485	-2217.739	-109.66592	-9.0967903	9.0967903	0.78143001	740.25067	403.50476	-0.58938193	181.14876	0.25282726	0.87771201	7.9859929	114.76871	7.5775342	33.853786	181.48531	0.83613276	-219.49036	-2178.1338	-68.716232	-9.5454903	9.5454903	0.40380999	0.41224349	9029.0098	4.5785089	1.6710383	-207.98999	-2206.8687	-122.79477	-9.2836304	9.2836304	0.63344997	724.03589	561.22815	162.80772	685.52405	38.511818	1009.6495	293.21671	398.42044	716.4328	0.77513862	0.2248614	0.94680953	0.053190485	1.3944744	0.40497535	488.73428	0.89952314	0.10844809	4.2643957	2.182575	1.4043278	478.82812
0	OC1CCC2(C)C(CCC3C4CCC(O)(CCc5ccccc5)C4(C)CCC32)C1	162	15	0.46666667	0.875	8	3.5376384	9.4097576	2168	59	6	69	78.229103	1.1337551	40	7	0.09589041	6	73	0	7	0.09589041	67	0	18.446104	17.551678	12.300686	11.818881	0	396.61499	29	0	27	0	0	0	0	2	0	0	33	20.277811	18.277811	13.856739	12.779388	0	0.39679351	6.044394	170	1.3125418	1.8014228	-1.8014228	0.11667597	0.21748178	136.49236	30.497244	0	0	20.648346	0	0	97.922989	98.769875	0	0	0	0	15.535081	0.90951109	0.53074783	0.038850728	0.090488903	0.4692522	0.051638179	363.68246	212.22794	15.535081	36.183426	187.63794	20.648346	1.8049999	-1.802	1.8049999	-1.802	0.11634349	0.21753608	0.90951109	0.53074783	0.038850728	0.090488903	0.4692522	0.051638179	363.68246	212.22794	15.535081	36.183426	187.63794	20.648346	0.11634349	0.21753608	20.877869	7.5488167	3.2770083	19.200184	6.9206486	2.9974442	4.5819902	75.795723	43.728279	11.780087	2	0	0	2	27	0	0	0	0	331.25403	0	27.133842	5.75387	50.770454	0	6.4686494	0	20.82876	18.868406	0	88.215919	188.68405	66.652031	11.74466	0	50.770454	17.643185	9.6542244	0	295.76837	0	66.652031	40.459999	0.65736264	399.86588	603.34277	6.618	2.3763204	-201.58688	-1904.4852	-67.216766	-9.4274397	9.4274397	0.41154999	466.60306	228.46277	-1.0886141	127.55389	0.11666602	-2.1105535	1.2490352	79.453102	0.47782162	30.345251	128.52698	1.9156098	-202.24857	-1857.4991	-65.762802	-9.2623901	9.2623901	0.24778	0.38511103	8498.542	4.629005	1.8285273	-191.01604	-1882.1738	-103.82366	-9.2621002	9.2621002	0.34638	665.55725	501.08234	164.47491	604.18628	61.370979	904.45361	296.38379	336.60742	608.06982	0.7528764	0.24712361	0.90779006	0.09220992	1.3589419	0.44531676	437.40134	0.93266314	0.095757373	4.1100645	1.95131	1.2718467	425.25
0	O=C1C(CCCc2ccccc2)(C2CCC1(C)C2(C)C)C1(CCCc2ccccc2)C(=O)C2(C)CCC1C2(C)C	162	15	0.46666667	0.875	8	3.5096726	10.411755	4528	87	12	90	100.65273	1.1183636	50	15	0.15789473	12	95	2	15	0.15789473	81	0	25.815767	24.999271	16.072132	15.663885	0	538.81598	40	0	38	0	0	0	0	2	0	0	45	28.606237	26.606237	18.894302	17.739601	0	0.31237534	6.4918532	238	1.4053692	2.1172786	-2.1172786	0.069433667	0.13988629	170.61543	42.653858	16.917038	0	0	0	0	91.430214	235.03511	0	0	0	27.133842	0	0.95352089	0.60570049	0.046479128	0.046479128	0.39429951	0	556.65167	353.59915	27.133842	27.133842	230.18634	0	2.1240001	-2.122	2.1240001	-2.122	0.069209039	0.13949105	0.95352089	0.60570049	0.046479128	0.046479128	0.39429951	0	556.65167	353.59915	27.133842	27.133842	230.18634	0	0.069209039	0.13949105	30.044445	10.284149	3.9029877	25.360939	8.6415606	3.269207	5.4789524	101.82365	56.576351	16.378199	2	0	0	0	36	27.133842	0	0	0	501.45474	16.917038	0	9.0553398	0	11.375222	47.724434	0	15.192742	37.736813	0	176.43184	150.94725	199.95609	16.2864	47.724434	0	8.8215923	6.37115	0	365.11591	11.375222	199.95609	34.139999	0.65249676	583.78552	825.77576	8.4300003	3.8305423	-268.55386	-3225.8379	-6.1900301	-9.2512302	9.2512302	0.12756	444.28439	237.99959	1.0179385	123.95673	0.18977398	-2.1378033	0.53156334	59.576912	0.085315958	22.142677	122.91622	4.491622	-268.97745	-3140.6108	161.80653	-6.78755	6.78755	-2.7226	0.83621091	10023.578	4.3131161	3.8378704	-254.09723	-3181.6208	-18.98094	-9.4543695	9.4543695	0.071489997	806.5639	528.16437	278.3996	785.13733	21.426605	1121.821	590.76392	249.76476	531.05713	0.6548326	0.34516743	0.97343469	0.026565291	1.3908644	0.73244524	575.35846	0.91686535	0.47180605	2.9691854	2.8269277	2.0394783	587.67188
0	O=C1C(=CNC(=O)OCC)C2CCC1(C)C2(C)C	162	9	0.44444445	0.80000001	5	2.9844115	8.0279369	602	31	0	39	55.834164	1.4316453	21	8	0.2	0	40	3	9	0.22499999	37	0	11.500766	9.776021	6.5246568	5.0849338	0	251.32599	18	0	14	0	0	0	1	3	0	0	19	13.552042	10.137828	8.342371	5.3711739	0	0.52150291	5.2479277	98	2.002203	1.4507269	-1.4507269	0.25132644	0.21245301	91.466019	27.747452	0	17.077532	0	0	19.199511	36.150303	56.243034	0	0	13.566921	16.070677	0.13689101	0.82361776	0.43999335	0.10723427	0.17638224	0.56000662	0.069147974	228.68434	122.16782	29.774488	48.973999	155.49051	19.199511	1.4529999	-1.451	1.4529999	-1.451	0.2512044	0.2122674	0.82361776	0.43999335	0.10723427	0.17638224	0.56000662	0.069147974	228.68434	122.16782	29.774488	48.973999	155.49051	19.199511	0.2512044	0.2122674	14.409972	4.8355556	2.0767982	12.368319	4.1106715	1.7529287	2.8245609	42.148651	27.449347	6.8980908	2	0	0	1	12	27.133842	0	0	5.6825762	196.02585	30.161787	0	2.6415999	18.01075	13.004248	34.862103	20.926258	4.4107962	3.185575	0	17.214357	37.736813	157.16628	6.7859702	58.724319	0	22.421547	3.185575	0	54.951168	33.930508	133.30406	55.400002	0.71497566	277.65833	351.51685	1.492	3.2802899	-140.78159	-893.22461	-27.876751	-9.2913704	9.2913704	0.085519999	323.94388	225.42952	-2.5688884	48.295563	0.94982547	-4.1519198	-6.1571279	43.778576	0.76478159	12.140576	50.765839	1.7962667	-141.42006	-932.96051	-96.118782	-9.8008299	9.8008299	-0.23337001	0.57860816	2627.2632	3.2332039	2.1534834	-131.09474	-932.08563	-43.392078	-8.9617796	8.9617796	-0.57928002	488.84131	358.76746	130.07382	437.98843	50.852871	521.28912	188.73712	228.69365	332.552	0.73391402	0.26608601	0.89597261	0.10402737	1.066377	0.38609079	293.87228	0.97982842	0.13906175	3.3620124	1.408942	1.2537274	256.5
0	O=C(OC)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CC(O)C21C	162	15	0.46666667	0.875	8	3.4954863	9.6247549	2461	66	0	73	93.773682	1.2845709	42	13	0.17105263	0	76	1	13	0.17105263	75	0	19.535707	16.930357	12.343111	10.493819	1	438.60498	31	0	25	0	0	0	0	6	0	0	34	22.714813	17.007708	14.55062	10.548514	0	0.36875206	6.0874629	176	1.6059231	2.7351789	-2.7351789	0.095757641	0.14323579	165.92593	49.477417	0	0	41.296692	14.708499	0	60.909191	56.243034	0	0	0	13.566921	33.573917	0.76326454	0.37707701	0.10819524	0.23673548	0.62292296	0.12854025	332.55557	164.29306	47.140839	103.14603	271.40854	56.005188	2.7360001	-2.7349999	2.7360001	-2.7349999	0.095760234	0.14332724	0.76326454	0.37707701	0.10819524	0.23673548	0.62292296	0.12854025	332.55557	164.29306	47.140839	103.14603	271.40854	56.005188	0.095760234	0.14332724	24.134949	8.6522636	3.675	23.425747	8.3894348	3.5607052	6.3396382	76.817307	48.788692	11.708911	5	0	0	4	24	13.566921	0	0	0	297.43704	17.212255	54.267685	2.5079	101.54091	7.7454643	60.736702	0	26.464777	35.383869	0	0	150.94725	99.978043	11.58072	34.862103	101.54091	26.464777	25.874598	0	150.94725	7.7454643	135.36191	107.22	0.71321332	435.7016	614.97028	3.148	3.3875947	-247.4234	-2363.5293	-333.10291	-10.25392	10.25392	1.14305	138.64009	29.001074	-2.1978221	60.653522	0.012990642	-4.6046281	0.74602705	14.554888	1.5893978	33.671585	62.851345	2.2915771	-248.29352	-2321.9368	-220.75278	-10.70705	10.70705	0.95473999	0.63137954	8679.3604	4.4484329	4.5470753	-233.06958	-2339.5818	-304.35367	-10.38204	10.38204	1.04355	669.50543	520.98102	148.5244	504.1188	165.38663	1425.4041	406.21426	372.45663	1019.1899	0.77815801	0.22184198	0.75297195	0.24702805	2.1290405	0.60673779	464.03265	0.99298596	0.11047155	3.8252373	2.1147945	1.271404	441.70312
0	Oc1ccccc1CNCc1ccccc1O	162	10	0.5	1	5	3.1259263	7.8398824	588	22	12	32	46.093674	1.4404273	15	6	0.18181819	12	33	0	6	0.18181819	21	0	9.4274426	8.0330153	5.5161276	4.3618073	0	229.27899	17	0	14	0	0	0	1	2	0	0	18	12.087576	9.3804693	8.2708569	6.1161566	0	0.54234898	5.1699252	82	1.6491517	1.4490021	-1.4490021	0.1499828	0.24811442	43.446194	51.040127	8.6190128	0	20.648346	0	0	28.926888	73.529427	0	0	0	0	15.671971	0.84984279	0.48837161	0.064791813	0.1501572	0.51162839	0.085365377	205.56165	118.12828	15.671971	36.320316	123.75368	20.648346	1.447	-1.45	1.447	-1.45	0.14996545	0.24827586	0.84984279	0.48837161	0.064791813	0.1501572	0.51162839	0.085365377	205.56165	118.12828	15.671971	36.320316	123.75368	20.648346	0.14996545	0.24827586	13.432098	6.8052931	4	9.936574	4.930717	2.8503087	2.8820255	37.345894	17.058105	6.8066268	3	0	0	3	12	0	0	0	0	171.48405	16.917038	32.816418	2.9203999	68.781204	0	0	0	6.37115	0	0	141.14548	0	47.366013	6.7167301	0	50.770454	18.01075	16.858006	0	178.02463	0	0	52.490002	0.70323706	241.88196	326.03372	2.855	1.6040739	-123.42826	-761.08484	-38.177391	-8.8964396	8.8964396	0.29122999	45.176826	4.1607418	1.5708046	38.268475	0.009563324	-1.6566057	0.42820427	3.3914821	0.90011072	-1.0816412	36.69767	1.3648535	-123.73323	-753.59198	-40.51408	-8.7072496	8.7072496	0.090910003	0.64437968	2346.5552	3.1991401	1.4174374	-114.43709	-745.74561	-38.538239	-8.9241505	8.9241505	0.14894	442.68088	286.09061	156.59029	361.13467	81.546227	413.97311	227.05592	129.50032	186.91719	0.64626825	0.35373175	0.81579006	0.18420994	0.93515015	0.51291102	263.02081	0.98277783	0.072905615	2.9618216	1.6443628	0.79972261	233.29688
0	[nH0]1c2ccccc2[nH0]c(c1c1ccccc1)c1ccc2CCc3cccc1c32	162	10	0.5	1	5	3.1908014	9.3672428	1810	51	26	46	54.813766	1.1916037	18	2	0.039215688	28	51	0	2	0.039215688	23	0	15.391544	14.497117	9.7442684	8.8498411	0	358.444	28	0	26	0	0	0	2	0	0	0	33	18.501425	17.087212	13.882143	12.249149	0	0.41675174	6.044394	162	1.2793989	1.3871819	-1.3871819	0.070757098	0.17518285	21.478622	86.513611	0	0	0	0	0	50.746593	147.05885	0	0	11.365152	0	0	0.96416616	0.65950537	0.03583381	0.03583381	0.3404946	0	305.79767	209.17059	11.365152	11.365152	107.99223	0	1.388	-1.386	1.388	-1.386	0.070605189	0.17532468	0.96416616	0.65950537	0.03583381	0.03583381	0.3404946	0	305.79767	209.17059	11.365152	11.365152	107.99223	0	0.070605189	0.17532468	18.743801	7.921875	3.3525095	12.487042	5.1907701	2.1708851	2.3149061	59.962273	22.317726	11.292883	2	0	0	0	22	11.365152	0	0	0	266.18716	26.798204	0	6.2155399	0	33.57106	0	0	6.37115	37.736813	0	268.32343	0	0	11.5324	0	33.57106	0	6.37115	21.318848	284.74139	0	0	25.780001	0.689762	317.16281	519.66327	6.8493299	0.90472871	-172.9317	-1415.3501	147.35104	-8.4916897	8.4916897	-0.71814001	108.24138	14.464477	3.0670078	69.785889	0.009097135	-1.3310307	-0.04669131	9.2700863	0.23048879	14.758521	66.71888	0.49175298	-173.04582	-1407.4363	116.62711	-8.5488396	8.5488396	-0.76432002	0.056253377	5220.0977	3.8161783	0.7125693	-159.58707	-1389.3624	126.56577	-8.5853395	8.5853395	-0.92414999	621.38556	363.51212	257.87344	609.57922	11.806319	504.55484	357.41257	105.63869	147.14226	0.58500254	0.41499746	0.98100001	0.018999988	0.81198353	0.57518649	379.91669	0.9822486	0.14558125	3.3507288	2.428206	1.2784742	364.92188
0	O=C(OC1CCC2(C)C(CCC3C4CCC(O)(C=Cc5ccccc5)C4(C)CCC32)C1)C	162	17	0.47058824	0.8888889	9	3.7293208	9.6830769	2962	63	6	72	85.721138	1.1905714	40	8	0.10526316	6	76	2	9	0.11842106	68	0	20.055874	18.792164	12.890015	12.022457	1	436.63599	32	0	29	0	0	0	0	3	0	0	36	22.562267	19.85516	15.250586	13.356739	0	0.36708876	6.1699252	184	1.2729207	2.008637	-2.008637	0.12909046	0.19116555	150.97464	39.028015	0	0	10.324173	14.708499	0	80.520355	123.27969	0	0	0	13.566921	10.271297	0.88960063	0.51423502	0.05385055	0.11039938	0.48576498	0.056548826	393.8027	227.63826	23.838217	48.870888	215.03534	25.032671	2.0109999	-2.0079999	2.0109999	-2.0079999	0.12879165	0.19123507	0.88960063	0.51423502	0.05385055	0.11039938	0.48576498	0.056548826	393.8027	227.63826	23.838217	48.870888	215.03534	25.032671	0.12879165	0.19123507	23.728395	8.8966837	4.078125	20.81179	7.7686844	3.5499692	5.0525069	80.117722	46.60228	12.798341	2	0	0	1	28	13.566921	0	0	0	360.66248	17.212255	13.566921	6.4053001	25.385227	7.7454643	41.330753	0	20.82876	0	0	105.85911	187.45883	99.978043	12.77068	34.862103	25.385227	17.643185	9.6542244	0	275.67474	25.388649	99.978043	46.529999	0.67214328	442.67358	649.61743	7.3210001	2.6778142	-226.6637	-2169.5105	-142.20508	-9.3541098	9.3541098	0.33798	113.70736	20.996824	-3.8130898	58.969646	0.003663297	-1.4641222	0.46732771	11.862264	0.57745236	21.407633	62.782734	2.6829438	-227.26321	-2137.9631	-77.139343	-9.2594099	9.2594099	0.21503	0.53221816	11465.358	5.1242943	2.7845976	-214.01196	-2143.9014	-129.06178	-9.5126104	9.5126104	0.17895	712.08813	527.88922	184.19896	657.06604	55.022114	1061.5852	369.87149	343.69025	691.71368	0.74132562	0.25867435	0.92273134	0.077268682	1.4908059	0.51941812	483.80444	0.94175524	0.086766198	4.729979	1.4975758	1.3932675	463.64062
0	O=C(NC1CCCCC1)c1ccccc1	162	9	0.44444445	0.80000001	5	2.9336774	7.487884	394	18	12	26	36.051968	1.3866142	11	3	0.11111111	12	27	1	3	0.11111111	14	0	8.1817513	7.2735028	4.7754912	4.0713673	0	197.237	15	0	13	0	0	0	1	1	0	0	16	10.510225	8.8031187	7.3601732	5.9663267	0	0.59002918	5	72	1.7323105	1.1298833	-1.1298833	0.22685537	0.28511244	8.9080906	42.653858	0	8.6190128	0	12.949531	0	49.019615	73.529427	0	0	0	13.566921	0.13689101	0.87270552	0.65073395	0.065448433	0.12729448	0.34926605	0.06184604	182.73	136.25285	13.703812	26.653343	73.130493	12.949531	1.132	-1.1289999	1.132	-1.1289999	0.22614841	0.28520814	0.87270552	0.65073395	0.065448433	0.12729448	0.34926605	0.06184604	182.73	136.25285	13.703812	26.653343	73.130493	12.949531	0.22614841	0.28520814	11.484375	5.915	3.5	7.5647187	3.7664227	2.1670659	1.8994619	32.116722	13.643277	6.1347785	1	0	0	1	11	13.566921	0	0	5.6825762	160.29349	19.649082	0	2.9389	0	23.269535	0	0	27.047791	0	0	176.43184	0	2.7567475	6.0837202	23.862217	0	0	3.185575	20.767498	176.43184	5.2587838	0	29.1	0.69026989	209.38335	285.73895	2.859	3.4595823	-101.57129	-563.11981	19.57947	-8.75352	8.75352	-0.29956001	45.673443	4.1472187	-0.79387933	34.078785	0.034872144	-3.019551	0.81149751	2.6489844	0.12399995	3.9520845	34.872665	3.3619251	-101.72455	-559.2442	17.43161	-8.9257898	8.9257898	-0.29155001	0.47277132	2079.7209	3.2471948	3.2712886	-93.871819	-549.36426	15.70896	-8.7051601	8.7051601	-0.39693001	420.60831	224.2093	196.399	387.22113	33.387169	253.80493	221.73448	27.810291	32.070446	0.5330596	0.4669404	0.92062169	0.079378292	0.60342348	0.52717572	229.76559	0.97604328	0.024469366	3.4028816	1.3558056	0.53230214	202.07812
0	O=C1N(c2ccccc2)c2ccccc2C=2N=NC(C)=C=21	162.5	8	0.5	1	4	2.8234189	8.5387192	798	38	12	33	49.203701	1.4910213	12	2	0.055555556	12	36	3	2	0.055555556	21	0	11.446041	9.6961527	6.7601919	5.2380338	1	274.30301	21	0	17	0	0	0	3	1	0	0	24	14.396976	11.405413	10.270857	7.3770099	0	0.49641782	5.5849624	118	1.6375479	1.3477063	-1.3477063	0.18683212	0.20718582	21.704248	58.487129	0	2.2085397	0	12.949531	0	55.51239	73.529427	0	18.842079	0	13.566921	0	0.89674288	0.62870193	0.052830637	0.1032571	0.3712981	0.050426472	230.28381	161.45081	13.566921	26.516451	95.349449	12.949531	1.335	-1.334	1.335	-1.334	0.22247191	0.20314842	0.89674288	0.6373021	0.052830637	0.1032571	0.36269787	0.050426472	230.28381	163.65935	13.566921	26.516451	93.140907	12.949531	0.22247191	0.20314842	14.583333	5.8938775	2.3964498	9.411891	3.7117031	1.480814	1.6635306	42.023518	17.376484	7.9902964	3	0	0	0	12	32.409	0	0	0	176.10197	39.747734	0	3.11799	3.1243138	10.772279	23.862217	4.4107962	3.185575	33.326015	0	158.78867	0	38.839512	8.2918997	23.862217	33.326015	7.53511	3.185575	5.513495	158.78867	10.772279	33.326015	45.029999	0.73654169	256.80026	372.42017	3.2920001	4.8116188	-142.17316	-960.97314	133.05693	-9.2158899	8.4511499	-5.6325698	151.27586	65.074387	-1.6836629	46.733231	0.12251698	-2.1077676	-1.4523668	24.884253	24.58433	15.913841	48.416893	5.3811464	-142.38821	-956.52228	86.836098	-9.4133101	8.5489998	-5.6884198	0.47173089	2836.8701	3.2159142	4.9571843	-129.05589	-936.49957	97.689148	-9.1996298	8.4776402	-5.7097602	479.88373	258.64273	221.241	453.32062	26.563129	348.90906	298.4541	37.401733	50.454941	0.53896958	0.46103042	0.94464672	0.055353262	0.72706997	0.62193006	277.38477	1.0453371	0.065046258	2.8116717	2.3091207	0.71709347	262.40625
0	O=C(O)C(C)(C)C(CC)C1CCc2cc(O)ccc2C1	162.5	10	0.5	1	5	3.0745709	8.355732	788	34	6	44	55.934135	1.2712303	24	9	0.2	6	45	1	9	0.2	38	0	12.517854	11.215178	7.4003386	6.7490005	0	276.37601	20	0	17	0	0	0	0	3	0	0	21	14.913849	11.913849	9.3574095	7.6253581	0	0.48464775	5.3923173	104	2.0324733	1.5285585	-1.5285585	0.17372625	0.23540065	81.042336	21.254677	0	0	20.648346	14.708499	0	55.030827	77.199249	0	0	0	13.566921	15.535081	0.78440845	0.53959757	0.097335689	0.21559156	0.46040246	0.11825588	234.52708	161.33208	29.102001	64.458847	137.65385	35.356846	1.529	-1.53	1.529	-1.53	0.17396991	0.23529412	0.78440845	0.53959757	0.097335689	0.21559156	0.46040246	0.11825588	234.52708	161.33208	29.102001	64.458847	137.65385	35.356846	0.17396991	0.23529412	16.371881	6.405827	3.4425001	13.777123	5.3384519	2.8485496	3.6774256	48.329033	27.194967	7.9476767	3	0	0	3	15	0	0	0	0	207.71896	23.167019	40.700764	3.6340401	25.385227	7.7454643	23.862217	25.385227	15.192742	37.736813	0	52.929554	37.736813	105.22147	7.8819599	23.862217	25.385227	34.206818	11.614578	0	128.40317	7.7454643	99.978043	57.529999	0.68764263	298.98593	401.91806	4.0910001	3.4319704	-150.46887	-1102.3353	-144.67648	-8.8208303	8.8208303	0.38784999	60.122608	13.679378	-1.0140542	41.449032	0.038712498	-3.6899207	0.76546901	9.0983496	0.088483118	-4.9083314	42.463085	2.8329325	-150.9281	-1085.0336	-107.89907	-8.8388004	8.8388004	0.049759999	0.61887068	3233.0967	3.4202607	3.2295952	-141.66881	-1087.1469	-145.87334	-8.9180698	8.9180698	0.26084	496.74084	321.32074	175.4201	386.41431	110.32652	491.29941	268.39276	145.90062	222.90663	0.64685786	0.35314211	0.77789921	0.22210078	0.98904574	0.54030746	311.70499	0.96767128	0.17852332	2.9786	1.6072726	1.2585187	285.60938
0	ON=CC=1CCCC=1C=Cc1ccccc1	162.5	10	0.5	1	5	3.0797544	7.6692662	491	18	6	31	41.673759	1.3443148	15	4	0.125	6	32	3	6	0.1875	23	0	9.1345501	8.2401228	5.5253482	5.0671492	0	213.28	16	0	14	0	0	0	1	1	0	0	17	11.217332	9.5102253	7.8981781	6.6910715	0	0.56510133	5.0874629	76	1.684149	1.004247	-1.004247	0.24556983	0.26481503	25.592316	50.869003	0	0	10.324173	0	0	32.729557	85.784325	10.885262	0	0	11.166143	0	0.90547508	0.61827493	0.049114164	0.094524927	0.38172507	0.045410763	205.86047	140.56529	11.166143	21.490316	86.785492	10.324173	1.003	-1.006	1.003	-1.006	0.24626121	0.26441351	0.90547508	0.61827493	0.049114164	0.094524927	0.38172507	0.045410763	205.86047	140.56529	11.166143	21.490316	86.785492	10.324173	0.24626121	0.26441351	12.456747	6.6666665	3.7692308	8.9469347	4.6720724	2.592994	2.6125455	36.543896	16.398106	6.6142306	2	0	0	1	14	10.885262	0	0	0	185.01007	0	16.965525	3.6403	0	0	42.818459	0	3.185575	25.771011	0	105.85911	74.248398	0	6.7473798	0	19.399862	25.604103	9.5567245	0	162.46432	17.643185	17.214357	32.59	0.67611796	227.35078	315.44791	3.599	0.85969532	-109.45731	-636.34851	42.454449	-8.3340902	8.3340902	-0.71794999	36.147079	12.119877	0.27647352	27.528633	0.002718808	-5.049993	0.26872796	2.0282819	0.43020067	-5.8011594	27.252159	0.98056364	-109.69738	-632.07831	33.835289	-8.4734297	8.4734297	-0.78237998	0.14450738	2827.1802	3.6408408	0.93505347	-101.6151	-623.04266	48.12426	-8.5008898	8.5008898	-0.86774999	471.15594	277.36221	193.79372	411.28464	59.871288	278.19431	194.95648	83.568497	83.237823	0.58868456	0.41131544	0.87292683	0.12707318	0.59045058	0.41378334	259.82196	0.91419995	0.0145562	3.4106433	1.8411124	0.41149098	233.29688
0	Brc1ccc(OC)c(c1C)C(=O)O	162.5	6	0.5	1	3	2.3415673	7.135108	228	20	6	22	36.293957	1.6497253	9	5	0.22727273	6	22	1	5	0.22727273	15	0	8.8823719	5.6547008	4.4327674	2.4106836	0	245.07199	13	1	9	0	0	0	0	3	0	0	13	10.008072	6.3009648	6.0745859	3.2271802	0	0.6193822	4.7004399	62	2.7222471	1.1177405	-1.1177405	0.26305842	0.31055868	40.046024	31.99399	0	0	10.324173	14.708499	0	89.090874	0	0	0	0	13.566921	10.271297	0.76728344	0.53775305	0.11351436	0.23271655	0.46224695	0.11920219	161.13089	112.92909	23.838217	48.870888	97.072685	25.032671	1.119	-1.117	1.119	-1.117	0.26273459	0.31065354	0.76728344	0.53775305	0.11351436	0.23271655	0.46224695	0.11920219	161.13089	112.92909	23.838217	48.870888	97.072685	25.032671	0.26273459	0.31065354	11.076923	4.4814816	2.2684309	10.285489	4.1336989	2.0806506	3.2705472	27.297136	14.002863	5.280169	2	0	0	2	8	0	0	0	0	146.978	25.670774	27.133842	2.5376201	10.999887	7.7454643	0	25.385227	30.233366	35.383869	0	38.341473	0	84.523537	5.31143	23.862217	10.999887	25.385227	11.614578	3.0551045	35.286369	7.7454643	114.66398	46.529999	0.97441238	210.00177	251.50746	2.6289999	5.6737852	-112.34633	-553.35541	-99.542084	-9.5510302	9.5510302	-0.65166003	49.657993	10.352811	-3.493691	30.94775	0.032727633	-2.8747573	1.5814109	3.0968766	2.6699841	3.6464162	34.441441	5.0055413	-112.41401	-549.14142	-102.6509	-9.5183897	9.5183897	-0.70466	0.90606666	1928.1687	2.8049536	5.4753127	-105.78626	-544.5401	-98.344208	-9.7297001	9.7297001	-0.71482998	378.08859	195.63853	182.45007	297.66083	80.42778	218.91953	203.79674	13.188458	15.122785	0.51744097	0.48255903	0.78727794	0.21272205	0.57901645	0.53901845	208.15671	1.2656021	0.038918432	2.3261161	1.6508137	0.45889047	193.64062
0	O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=C1C=C(OC1=O)CC(C)C	162.5	15	0.46666667	0.875	8	3.6721497	8.9500952	1737	34	11	42	64.670197	1.5397667	17	7	0.15909091	11	44	4	8	0.18181819	29	0	13.891714	11.403259	7.9126296	6.3032537	0	339.34698	25	0	19	0	0	0	1	5	0	0	27	17.974327	12.982763	11.918724	8.2203465	0	0.42433795	5.7548876	130	1.4178139	1.8268658	-1.8268658	0.16348378	0.24928541	65.106819	48.81818	16.917038	0	0	21.408051	0	82.230736	37.495354	0	0	0	50.001724	2.503756	0.77221048	0.53078985	0.16181339	0.22778955	0.46921015	0.06597615	250.56813	172.23157	52.505482	73.913528	152.25009	21.408051	1.829	-1.825	1.829	-1.825	0.16347732	0.24931507	0.77221048	0.53078985	0.16181339	0.22778955	0.46921015	0.06597615	250.56813	172.23157	52.505482	73.913528	152.25009	21.408051	0.16347732	0.24931507	19.753086	8.792244	5.2584882	14.013529	6.1407213	3.6296775	3.442127	49.885483	24.63052	9.2083387	1	0	0	0	15	13.566921	0	0	0	211.74701	85.722168	0	4.7249999	0	14.83108	34.862103	50.935009	9.8596172	17.93635	0	132.13669	36.511589	69.408775	9.2405396	51.455067	0	55.345802	13.877824	11.391144	142.3707	25.388649	66.652031	85.260002	0.7687031	324.48166	441.45392	4.7080002	6.3653722	-193.82961	-1262.0776	-12.67932	-8.8809404	8.8809404	-1.7127399	53.373524	24.619925	-4.8088264	29.670996	0.039287455	-9.1325274	0.34606761	4.1160016	0.26471585	-5.418756	34.479824	6.3360882	-194.35503	-1254.4867	-25.32556	-8.9837399	8.9837399	-1.7036099	1.3781615	9080.8701	5.1729913	6.5193801	-179.4827	-1238.6854	-46.59597	-8.9749804	8.9749804	-1.72796	606.70068	361.32245	245.37825	461.55927	145.14143	660.85876	447.81531	115.94418	213.04343	0.59555304	0.40444696	0.76076931	0.23923071	1.0892665	0.73811573	359.06464	1.0570014	0.01703112	5.1829362	1.6136949	0.67639041	321.04688
0	O=C(O)C=1=Nc2ccccc2C=1C	162.5	6	0.33333334	0.5	4	2.4212151	7.1137657	226	19	0	21	33.019386	1.5723517	8	3	0.13636364	0	22	5	3	0.13636364	17	0	7.1120768	5.809401	3.9522948	3.0773504	0	174.179	13	0	10	0	0	0	1	2	0	0	14	9.4222851	6.7151785	6.1983771	4.22718	0	0.64772749	4.8073549	68	2.0736277	1.1228992	-1.1228992	0.26270035	0.29309165	15.004698	23.761095	0	0	17.023724	14.708499	0	33.211121	36.764713	0	0	0	19.249496	7.7675405	0.64923906	0.5790934	0.16130452	0.35076094	0.42090657	0.18945642	108.74162	96.992867	27.017036	58.74926	70.498016	31.732224	1.0140001	-1.016	1.0140001	-1.016	0.33431953	0.31594488	0.68923855	0.56590742	0.16130452	0.31076145	0.43409261	0.14945692	115.44118	94.784332	27.017036	52.049709	72.706558	25.032671	0.33431953	0.31594488	9.5510206	3.6300001	1.6460905	6.45082	2.3618262	1.037202	1.1719781	25.638344	11.023656	4.7967839	3	0	0	2	8	5.6825762	0	0	0	103.75906	21.408051	27.133842	1.50009	0	10.502212	23.862217	29.367195	0	23.156679	0	70.572739	0	33.326015	4.9293799	23.862217	16.78553	29.367195	6.37115	0	70.572739	10.502212	33.326015	49.66	0.76096362	167.49089	228.89267	1.096	5.2433691	-96.970413	-484.15536	-0.37845001	-9.5999804	8.7603397	-5.68471	48.934494	26.427608	1.2456822	21.464628	0.028561931	-2.1203818	-1.5675129	2.5852649	1.040313	-0.00405852	20.218945	5.5885057	-97.211815	-482.8819	-22.13665	-9.5109501	8.8650503	-5.7654901	0.7276333	1146.3562	2.5654402	5.2859268	-89.168587	-471.84998	-19.691959	-9.7360497	8.8705502	-5.7975602	354.66751	193.95381	160.71368	242.8726	111.79489	218.00409	180.64218	33.240128	37.361904	0.54686099	0.45313904	0.6847896	0.3152104	0.61467171	0.50932825	184.97925	1.0169181	0.013767152	2.3372877	1.6585019	0.27424216	171.28125
0	O=C1N(N(c2ccccc2N=Nc2ccccc2)C1(c1ccccc1)c1ccccc1)c1ccccc1	162.5	13	0.46153846	0.85714287	7	3.4709644	10.191974	3840	64	30	61	83.735878	1.3727193	24	6	0.090909094	30	66	2	7	0.10606061	34	0	20.053509	17.856407	12.16585	10.220085	1	480.57098	37	0	32	0	0	0	4	1	0	0	42	25.080929	21.512014	18.297697	14.781841	0	0.33281484	6.3923173	202	1.3179696	2.2680104	-2.2680104	0.12083469	0.11834052	0	122.46792	6.6995511	0	0	12.949531	0	77.946503	220.58827	18.842079	0	0	13.566921	0	0.94394708	0.69957983	0.028679023	0.056052949	0.30042017	0.027373927	446.54431	330.94379	13.566921	26.516451	142.117	12.949531	2.27	-2.2720001	2.27	-2.2720001	0.12070484	0.11795775	0.94394708	0.69957983	0.028679023	0.056052949	0.30042017	0.027373927	446.54431	330.94379	13.566921	26.516451	142.117	12.949531	0.12070484	0.11795775	27.183674	12.668774	5.3739672	18.212408	8.3852205	3.5258095	4.1274343	77.525032	31.154968	14.688629	3	0	0	0	27	32.409	0	0	0	383.82095	39.747734	0	8.1254997	6.0035834	5.2587838	23.862217	0	6.37115	33.326015	0	423.43643	0	11.02699	14.7248	23.862217	33.326015	6.0035834	6.37115	11.02699	423.43643	5.2587838	0	48.27	0.70269835	473.06076	683.89374	7.8850002	2.9575427	-241.45613	-2352.6777	248.23697	-8.5360403	8.5360403	-0.59638	150.96237	44.397953	2.7630672	80.872215	1.5395554	-1.5047557	-4.1935778	12.568758	0.77617723	15.777473	78.109146	2.590497	-241.74773	-2344.6804	198.17084	-8.7303801	8.7303801	-0.66149002	0.50314921	7674.6226	3.9962232	2.7635994	-221.05995	-2316.4709	200.09399	-8.5851498	8.5851498	-0.66626	725.88623	409.29538	316.59088	701.01111	24.875128	929.10052	719.29443	92.704506	209.80605	0.56385607	0.4361439	0.96573138	0.034268633	1.2799534	0.99091899	508.90286	0.99141097	0.41734079	3.1108534	2.4885666	2.009671	484.73438
0	O=C(C)C=Cc1ccc(cc1)C=CC(=O)C	162.5	11	0.45454547	0.83333331	6	3.2600389	7.6362495	536	17	6	30	38.60078	1.2866926	14	6	0.2	6	30	4	8	0.26666668	20	0	9.4352989	8.6188021	5.0509825	4.6427345	1	214.26399	16	0	14	0	0	0	0	2	0	0	16	11.966255	9.9662552	7.5753875	6.4206867	0	0.54356444	5	72	2.1030416	0.99639523	-0.99639523	0.15361175	0.29403645	25.592316	34.123089	0	16.917038	0	0	0	66.422241	73.529427	0	0	0	27.133842	0	0.88866705	0.68556917	0.11133296	0.11133296	0.31443086	0	216.58411	167.08551	27.133842	27.133842	76.632446	0	0.99400002	-0.99599999	0.99400002	-0.99599999	0.15392354	0.2941767	0.88866705	0.68556917	0.11133296	0.11133296	0.31443086	0	216.58411	167.08551	27.133842	27.133842	76.632446	0	0.15392354	0.2941767	14.0625	7.3499999	6.3699999	9.4519567	4.7949276	4.0628777	2.8325906	35.579102	17.220898	6.544312	2	0	0	0	12	27.133842	0	0	0	189.70193	16.917038	0	2.891	0	11.375222	47.724434	0	6.37115	0	0	105.85911	35.286369	66.652031	6.5872002	47.724434	0	0	6.37115	0	105.85911	46.661591	66.652031	34.139999	0.68051076	243.71796	314.8576	2.9000001	0.05714893	-113.82261	-616.16797	-25.52916	-9.14779	9.14779	-1.1935	37.949326	5.7482057	-2.2069466	28.567694	0.000215729	-3.0164921	0.59086663	2.2719586	0.60201329	0.77038383	30.774641	0.098010205	-114.08791	-611.06543	-22.17449	-9.06635	9.06635	-1.202	0.011056635	3729.3364	4.1719699	0.060489669	-106.71133	-604.48779	-31.29031	-9.2340698	9.2340698	-1.23861	478.93021	241.96106	236.96915	418.90353	60.026672	240.50929	236.02127	4.9919219	4.4880319	0.50521153	0.49478847	0.87466508	0.1253349	0.50218028	0.49280933	264.18768	0.93533152	0.005718553	4.3376651	1.2358162	0.32801908	229.07812
0	O=C(C=Cc1occc1)c1ccc(O)cc1	162.5	10	0.5	1	5	3.1149058	7.6573997	496	18	11	26	36.131546	1.3896749	10	4	0.14814815	11	27	2	5	0.18518518	14	0	8.4598627	7.1961522	4.8049498	3.9373927	1	214.22	16	0	13	0	0	0	0	3	0	0	17	11.380469	8.6733618	7.7540202	5.6910715	0	0.56510133	5.0874629	78	1.6572602	1.3366061	-1.3366061	0.16258587	0.34679636	2.2085397	61.086491	12.723906	8.458519	10.324173	0	0	98.03923	0	0	0	0	13.566921	10.271297	0.84233648	0.56247908	0.11001624	0.15766354	0.43752092	0.047647297	182.51669	121.87745	23.838217	34.162392	94.801628	10.324173	1.339	-1.337	1.339	-1.337	0.16206124	0.34704563	0.84233648	0.56247908	0.11001624	0.15766354	0.43752092	0.047647297	182.51669	121.87745	23.838217	34.162392	94.801628	10.324173	0.16206124	0.34704563	12.456747	6.0743804	3.7692308	8.1316471	3.8395729	2.3251352	1.9513782	31.95393	13.80607	6.1231136	2	0	0	1	10	13.566921	0	0	0	150.73497	27.879314	13.566921	2.8813	25.385227	5.6876111	0	0	32.496613	9.5073462	0	143.40872	17.643185	5.2434282	6.01793	33.369564	25.385227	0	13.877824	0	143.40872	23.330795	0	50.439999	0.7421819	216.67908	288.63544	2.4719999	2.366292	-119.7177	-634.71912	-28.09622	-9.0703497	9.0703497	-0.75809002	37.102497	7.3790507	-1.7669543	21.449932	0.022594143	-6.6735153	0.20464578	1.7704253	0.13011006	6.2758508	23.216887	2.4569852	-120.02821	-631.55164	-47.750389	-8.9541502	8.9541502	-0.64415997	0.50689971	2538.1196	3.4421203	2.4231341	-111.58327	-622.43481	-40.419029	-9.1234303	9.1234303	-0.78389001	435.3707	243.40874	191.96198	342.23343	93.137276	325.92429	256.65314	51.446766	69.271141	0.55908388	0.44091615	0.78607363	0.21392637	0.7486133	0.5895049	237.85738	1.0258197	0.055816364	3.3584723	1.3821589	0.79345548	208.82812
0	O=C(NO)CCCNC(=O)CCCCC(=O)NCCCC(=O)NO	162.5	19	0.47368422	0.89999998	10	4.0275807	8.80515	1996	25	0	50	83.168633	1.6633726	26	19	0.3877551	0	49	4	19	0.3877551	45	0	13.598488	9.0710678	7.8850307	4.9142137	1	346.384	24	0	14	0	0	0	4	6	0	0	23	18.208897	9.3804693	11.489601	5.1329932	0	0.40168962	5.523562	98	3.4047043	2.9911463	-2.9911463	0.081644289	0.11899574	146.49762	0	0	34.476051	72.446472	0	0	34.805252	0	0	0	10.679153	76.599968	0.27378201	0.57421869	0.32561263	0.23299085	0.42578131	0.6743874	0.19279045	215.77893	122.35816	87.552902	159.99937	253.42015	72.446472	2.994	-2.99	2.994	-2.99	0.081496328	0.11906355	0.57421869	0.32561263	0.23299085	0.42578131	0.6743874	0.19279045	215.77893	122.35816	87.552902	159.99937	253.42015	72.446472	0.081496328	0.11906355	24	16.467455	16.2624	20.482933	13.952	13.706036	11.907413	51.188618	32.255383	8.705718	6	0	0	6	10	54.267685	0	0	33.135677	167.06697	51.798122	33.931049	-0.64960003	77.271667	21.035135	146.65707	36.879158	0	0	0	0	150.94725	0	8.4498396	95.448868	0	128.47987	0	0	150.94725	57.914291	0	156.86	0.78624898	375.77829	440.55255	-1.684	3.7034097	-212.51558	-1370.6012	-209.36902	-9.9848404	9.9848404	0.50037998	26.032608	10.156256	-1.7121955	23.263079	0.010638239	-12.564375	0.28661612	2.1894128	1.7346911	-9.8733931	24.975273	3.4693301	-213.35699	-1355.8004	-191.33752	-10.29976	10.29976	0.49996999	0.73931122	12342.009	5.969171	4.1178732	-193.83842	-1337.6475	-197.68704	-9.6636105	9.6636105	0.36025	664.54742	469.19095	195.35649	412.60474	251.94272	1404.7577	584.11591	273.83447	820.64178	0.70603079	0.29396921	0.62088078	0.37911925	2.1138561	0.87896794	398.72861	1.0676962	0.037393134	5.4299088	1.4624791	1.049998	324.42188
0	O=C1CC2CC(OCCC)CCC2(C)C2CCC3(C)C(CCC3OCCC)C12	162.8	16	0.5	1	8	3.5118854	9.3084841	1971	55	0	70	81.721184	1.1674455	42	10	0.1369863	0	73	1	10	0.1369863	72	0	18.674128	17.449383	12.195533	10.942654	0	390.608	28	0	25	0	0	0	0	3	0	0	31	19.940947	17.526733	13.435854	11.042007	0	0.39893496	5.9541965	156	1.5114371	1.7187865	-1.7187865	0.079856254	0.21908027	192.15779	35.402172	8.458519	0	0	0	0	78.311821	74.990707	0	0	0	13.566921	5.0075121	0.95446277	0.42137504	0.045537241	0.045537241	0.57862496	0	389.32101	171.87697	18.574432	18.574432	236.01849	0	1.717	-1.7180001	1.717	-1.7180001	0.079790331	0.21944121	0.95446277	0.42137504	0.045537241	0.045537241	0.57862496	0	389.32101	171.87697	18.574432	18.574432	236.01849	0	0.079790331	0.21944121	21.240376	8.2625618	3.5496745	20.548443	7.9832878	3.4266126	5.8587189	74.411308	50.704693	11.332672	3	0	0	0	24	18.574432	0	0	0	345.58688	8.458519	0	5.7985001	0	5.6876111	58.79929	41.852516	17.643185	0	0	0	188.68405	133.30406	11.2179	45.861992	0	17.643185	12.937299	0	188.68405	47.540127	133.30406	35.529999	0.66032076	407.89545	591.54279	5.7849998	3.7680697	-205.67331	-1871.5857	-177.76962	-9.0544701	9.0544701	0.90761	417.41266	217.36539	-0.89541227	104.9513	0.4026143	-2.4297805	0.41775733	73.702507	0.059452236	20.817636	105.79781	2.8755565	-206.40794	-1835.9478	-133.96149	-9.5785599	9.5785599	0.51981002	0.80466336	9424.6426	4.9120398	3.5128639	-194.83885	-1849.9188	-169.47864	-9.1715498	9.1715498	0.80592	701.76855	563.63861	138.12994	668.14929	33.619247	967.76746	237.30725	425.50867	730.46021	0.80316877	0.1968312	0.95209354	0.047906462	1.3790408	0.33815601	452.64096	0.92311627	0.058602206	4.9736204	1.6994956	1.2040087	423.14062
0	O=C1c2ccc(C)cc2C(=O)c2cc(C)ccc12	163	8	0.5	1	4	2.7460213	8.0742912	534	33	12	30	38.187168	1.2729056	12	2	0.0625	12	32	2	2	0.0625	18	0	10.280599	9.4641018	5.884316	5.4760675	0	236.26999	18	0	16	0	0	0	0	2	0	0	20	12.861443	10.861443	8.575387	7.4206867	0	0.53921634	5.321928	100	1.8345288	1.0629164	-1.0629164	0.18300475	0.2696462	34.426476	25.592316	0	16.917038	0	0	0	90.932053	24.509808	0	0	0	27.133842	0	0.87638992	0.64951348	0.1236101	0.1236101	0.35048652	0	192.37769	142.5757	27.133842	27.133842	76.935829	0	1.064	-1.064	1.064	-1.064	0.18327068	0.26973686	0.87638992	0.64951348	0.1236101	0.1236101	0.35048652	0	192.37769	142.5757	27.133842	27.133842	76.935829	0	0.18327068	0.26973686	13.005	4.8355556	2.1768708	8.7209339	3.1583741	1.3942435	1.5302206	37.765514	15.034484	7.0171409	2	0	0	0	14	27.133842	0	0	0	166.9191	16.917038	0	3.07884	0	11.375222	0	0	66.837883	0	0	105.85911	0	66.652031	6.9222999	47.724434	0	0	19.113449	0	105.85911	11.375222	66.652031	34.139999	0.71592176	219.51154	330.02209	3.6340001	0.37342069	-123.75172	-758.08862	-21.622021	-9.78792	9.78792	-1.32781	53.430222	4.9696727	-0.5856654	44.54887	0.0000436	-1.6380415	1.2974111	2.7953677	0.20774464	-0.18114439	45.134537	0.069899932	-123.95936	-753.14227	-25.65411	-9.7439299	9.7439299	-1.2943701	0.028096203	2373.8726	3.1697457	0.35456592	-115.67264	-743.72815	-32.168659	-9.8631201	9.8631201	-1.33485	455.61499	254.694	200.92099	407.44571	48.169277	270.99442	213.77994	53.773006	57.214478	0.55901146	0.44098854	0.89427638	0.10572365	0.59478819	0.46921182	246.14636	0.97230452	0.008507482	3.5303738	1.6014866	0.3256276	243
0	O=C1CCC2(C)C(CCC3C4CC(=O)CC4(C)CCC32)C1	163	10	0.5	1	5	2.948287	8.5099287	805	42	0	49	57.804222	1.179678	28	2	0.03846154	0	52	2	2	0.03846154	50	0	13.489859	12.673362	8.9570551	8.5488071	0	288.431	21	0	19	0	0	0	0	2	0	0	24	14.828063	12.828063	9.922287	8.7675867	0	0.49641782	5.5849624	126	1.6190277	1.1148565	-1.1148565	0.12035925	0.26676133	154.23607	0	16.917038	0	0	0	0	43.506565	37.495354	0	0	0	27.133842	0	0.90284669	0.3871825	0.097153328	0.097153328	0.61281747	0	252.15501	108.13577	27.133842	27.133842	171.15311	0	1.1160001	-1.113	1.1160001	-1.113	0.12007169	0.26684636	0.90284669	0.3871825	0.097153328	0.097153328	0.61281747	0	252.15501	108.13577	27.133842	27.133842	171.15311	0	0.12007169	0.26684636	14.583333	4.7468772	2.0663266	13.329416	4.318254	1.8729414	2.740943	53.714203	32.525795	8.3083649	2	0	0	0	17	27.133842	0	0	0	209.92751	16.917038	0	4.1673002	0	11.375222	47.724434	0	17.643185	0	0	0	169.81564	66.652031	8.1740999	47.724434	0	17.643185	0	0	169.81564	11.375222	66.652031	34.139999	0.67894268	279.28885	424.82376	3.0739999	2.2444355	-150.08629	-1215.7906	-116.64259	-10.32702	10.32702	0.83552003	74.955475	20.375265	-1.5291553	35.897953	0.23158939	-6.273694	0.1856391	8.2214823	0.018527349	10.043548	37.427109	1.8058197	-150.51163	-1197.3359	-70.138443	-10.61229	10.61229	0.64276999	0.41508207	3481.3794	3.4741993	2.1502292	-141.90752	-1200.403	-118.62942	-10.5564	10.5564	0.76024997	486.89127	367.89478	118.99648	412.78372	74.107552	410.57059	132.44308	248.8983	278.1275	0.75559944	0.24440053	0.84779447	0.15220554	0.84324902	0.27201781	314.40417	0.94562697	0.16515118	2.859298	1.5659392	1.1619842	305.01562
0	c1cc2c3CCc3ccc2c2CCc12	163	7	0.42857143	0.75	4	2.4832761	7.3274193	267	22	10	26	25.888914	0.99572748	12	0	0	11	29	0	0	0	18	0	8.1378279	8.1378279	5.4855809	5.4855809	0	180.25	14	0	14	0	0	0	0	0	0	0	17	9.1209555	9.1209555	6.932653	6.932653	0	0.66558003	5.0874629	86	1.6016322	0.5020619	-0.5020619	0.12424515	0.11493613	34.123089	17.061544	0	0	0	0	0	48.056492	49.019615	0	0	0	0	0	1	0.65476608	0	0	0.34523389	0	148.26074	97.076103	0	0	51.184631	0	0.50400001	-0.5	0.50400001	-0.5	0.12301587	0.116	1	0.65476608	0	0	0.34523389	0	148.26074	97.076103	0	0	51.184631	0	0.12301587	0.116	8.1868515	2.7692308	0.99000001	6.0155811	1.9815577	0.69409561	0.85144436	32.641518	13.118484	5.7387443	0	0	0	0	14	0	0	0	0	139.71919	0	0	3.03688	0	0	0	0	12.7423	75.473625	0	75.718666	0	0	5.8764	0	0	0	12.7423	5.1459289	146.04636	0	0	0	0.66559154	148.26074	270.81174	4.1395998	0.015329709	-84.740616	-503.82489	112.20106	-8.1707697	8.1707697	-0.42624	48.816235	13.338902	-0.19133794	27.977047	0.0000436	-0.32900354	-1.1660496	3.7117352	0.007252381	4.9545565	28.168385	0.00591608	-84.885399	-502.19601	74.535439	-8.2787704	8.2787704	-0.58420002	0.000211815	1258.5503	2.6423945	0.00509902	-79.82901	-494.13379	93.407021	-8.3318901	8.3318901	-0.52831	398.17093	243.97446	154.19649	398.17093	0	122.96313	77.098244	89.777969	45.864883	0.61273795	0.38726202	1	0	0.30881995	0.19363101	208.65366	0.91883707	0.031826746	2.7591276	1.5901227	0.49222979	196.17188
0	O=C1C(=CN(OC(=O)C)c2ccccc2)C2CCC1(C)C2(C)C	163	9	0.44444445	0.80000001	5	3.039892	8.7853031	1113	40	6	46	64.576416	1.4038351	23	8	0.16666667	6	48	3	9	0.1875	39	0	14.127624	12.455666	8.0652628	6.7885108	1	313.397	23	0	19	0	0	0	1	3	0	0	25	16.828062	13.543606	10.770693	8.0579138	0	0.45137304	5.643856	128	1.7524992	1.4318695	-1.4318695	0.19302218	0.20375161	116.91325	25.592316	0	8.458519	0	14.708499	0	41.912434	93.007744	0	0	5.9023595	27.133842	0	0.85689282	0.50342268	0.099020787	0.14310718	0.49657732	0.044086397	285.88425	167.95638	33.036201	47.744701	165.67258	14.708499	1.436	-1.432	1.436	-1.432	0.19220056	0.20391062	0.85689282	0.50342268	0.099020787	0.14310718	0.49657732	0.044086397	285.88425	167.95638	33.036201	47.744701	165.67258	14.708499	0.19220056	0.20391062	17.811199	6.3786983	2.909091	14.166964	5.0171752	2.2688081	3.0903537	52.282238	29.635761	8.9199734	2	0	0	0	16	27.133842	0	0	0	253.00984	35.768929	0	3.8801999	5.7386465	13.433075	58.943195	0	4.4107962	3.185575	0	105.43027	37.736813	136.06081	8.8388996	58.943195	0	10.149443	3.185575	2.7567475	143.16708	13.433075	133.30406	46.610001	0.70816624	333.62897	442.54721	2.5350001	1.4012494	-169.45242	-1314.7524	139.71693	-8.3346701	8.3346701	0.21638	262.50229	155.05525	-0.40450412	64.022942	0.12914555	-2.7961111	-2.3918474	32.190445	0.13552161	13.913022	64.344116	1.7521007	-169.92984	-1296.8778	144.18629	-8.8211002	8.8211002	0.10223	0.57957429	3849.1348	3.5045652	8.1228228	-157.95296	-1289.5151	60.286789	-5.9828	5.9828	-1.56358	559.52216	383.0871	176.43506	506.04901	53.473137	550.11304	252.655	206.65204	297.45807	0.6846683	0.31533167	0.90443069	0.095569298	0.98318374	0.45155495	349.86084	0.98392975	0.16049936	3.2327385	1.9817052	1.2951118	318.51562
0	O=C1Oc2ccccc2C(NCCCCC)=C1	163	10	0.5	1	5	3.0769515	7.8545098	554	23	6	34	48.183899	1.4171735	17	6	0.17142858	6	35	2	6	0.17142858	27	0	10.031675	8.7151785	6.077733	4.8618073	0	231.295	17	0	14	0	0	0	1	2	0	0	18	12.087576	9.6733618	8.3088617	6.0067668	0	0.54234898	5.1699252	82	1.8149974	1.2351919	-1.2351919	0.23727502	0.23266712	81.274567	29.78545	8.6190128	0	0	14.708499	0	20.956217	72.915016	0	0	0	16.207567	0	0.87353653	0.45028207	0.066297755	0.1264635	0.54971796	0.060165748	213.55026	110.0788	16.207567	30.916067	134.38753	14.708499	1.237	-1.234	1.237	-1.234	0.23686337	0.23257698	0.87353653	0.45028207	0.066297755	0.1264635	0.54971796	0.060165748	213.55026	110.0788	16.207567	30.916067	134.38753	14.708499	0.23686337	0.23257698	13.432098	6.8052931	3.7288942	10.037908	4.9846721	2.6878021	2.9432752	38.679482	22.118519	6.8225818	1	0	0	1	11	13.566921	0	0	5.6825762	178.38445	32.370327	0	2.7263	29.010639	7.7454643	23.862217	18.439579	3.185575	0	0	90.972672	56.605217	38.569443	6.7581701	23.862217	10.999887	18.01075	8.4290028	2.7567475	144.82114	26.185041	33.326015	38.330002	0.69534606	244.46632	332.63293	3.74	7.0993233	-124.64581	-749.34674	-55.842091	-8.9485598	8.9485598	-0.61392999	42.149914	16.134352	-0.38249257	31.105036	0.000152939	-1.4145827	0.25325611	2.5955694	0.09045881	-7.9384532	31.48753	5.6740713	-124.98865	-746.20258	-54.798489	-9.0962896	9.0962896	-0.80129999	0.72245532	3325.98	3.792073	5.8916144	-115.8119	-735.68298	-62.493279	-9.0873804	9.0873804	-0.81335002	487.85538	329.9068	157.94856	416.86804	70.987312	408.09473	194.90852	171.95825	213.1862	0.67623895	0.32376105	0.85449106	0.14550893	0.83650762	0.39952111	271.73145	0.94040275	0.015431062	3.8696303	1.5681868	0.48069257	245.95312
0	s1c2ccccc2[nH0]c1C(Oc1ccccc1)=Cc1ccc(C)cc1	163	11	0.45454547	0.83333331	6	3.2975061	9.0181656	1519	35	21	42	58.882969	1.4019754	17	5	0.11111111	22	45	1	6	0.13333334	22	0	14.663111	12.582904	8.966958	6.8867512	0	343.44998	25	0	22	0	0	0	1	1	0	1	28	17.062267	14.940947	12.27599	9.8264999	0	0.43513325	5.8073549	132	1.3802066	1.4375927	-1.4375927	0.13050744	0.21431608	21.471771	83.331993	0	19.760618	0	0	0	74.160431	124.75758	0	0	0	5.6825762	2.503756	0.97531772	0.62443131	0.024682255	0.024682255	0.37556866	0	323.48239	207.10434	8.1863317	8.1863317	124.56438	0	1.438	-1.437	1.438	-1.437	0.13073714	0.21433543	0.97531772	0.62443131	0.024682255	0.024682255	0.37556866	0	323.48239	207.10434	8.1863317	8.1863317	124.56438	0	0.13073714	0.21433543	18.367348	8.792244	4.8379841	13.175129	6.2122188	3.3796704	3.2738712	54.857479	24.100519	10.576603	1	0	0	0	19	5.6825762	0	0	0	279.08966	34.795959	0	6.1818199	10.999887	16.78553	0	0	7.3007236	0	0	237.49475	17.643185	69.84713	10.574	0	27.785418	0	12.544152	8.1333561	229.36139	17.643185	64.603706	22.120001	0.71666628	331.66873	479.23282	6.7909999	1.7747848	-163.46495	-1212.8947	95.11161	-8.8244896	8.8244896	-0.66071999	76.886795	8.3410425	-0.25421378	48.480396	0.08220204	-1.4571679	-0.32781771	4.8717856	0.29206115	15.439187	48.734612	1.4271566	-165.16092	-1210.3735	68.149429	-8.8571997	8.8571997	-0.78236997	0.46831611	5184.0327	3.8850992	1.3030081	-152.10445	-1188.885	94.958	-8.99786	8.99786	-0.87513	616.16852	366.85941	249.30911	605.00427	11.164264	527.54382	358.2572	117.5503	169.28664	0.59538811	0.40461189	0.98188114	0.018118847	0.85616809	0.58142728	371.90274	1.0100542	0.12246788	3.4566934	2.6051385	1.209684	340.03125
0	O=C(OCc1ccccc1)NC(Cc1ccccc1)C(=O)N	163	13	0.46153846	0.85714287	7	3.473767	8.6063099	1217	27	12	40	61.576717	1.539418	18	9	0.21951219	12	41	2	9	0.21951219	27	0	12.067162	9.7650661	6.9537954	5.2253976	0	298.34198	22	0	17	0	0	0	2	3	0	0	23	15.786246	11.372033	10.647867	7.1910715	0	0.4530769	5.523562	104	1.6931288	2.1568973	-2.1568973	0.16764547	0.17067733	17.232086	70.401314	3.1459606	25.857038	12.949531	0	19.199511	4.4170794	122.54904	0	0	13.566921	16.070677	6.7880106	0.78033417	0.52339423	0.11668248	0.21966581	0.47660577	0.10298333	243.60251	163.39172	36.42561	68.574654	148.78543	32.14904	2.161	-2.155	2.161	-2.155	0.16751504	0.17076567	0.78033417	0.52339423	0.11668248	0.21966581	0.47660577	0.10298333	243.60251	163.39172	36.42561	68.574654	148.78543	32.14904	0.16751504	0.17076567	18.340265	9.9881096	6.9788799	13.312138	7.129755	4.9215727	4.3141942	46.528275	23.509726	8.5680475	2	0	0	2	15	27.133842	0	0	23.425066	207.06854	34.652798	0	2.2757699	50.90794	12.57542	38.844074	0	6.37115	18.868406	0	176.43184	0	44.788475	8.3096104	58.724319	0	18.01075	10.353119	32.897186	216.2265	12.57542	0	81.419998	0.72772157	312.17715	409.96722	2.385	1.016821	-164.75687	-1148.4866	-70.917732	-9.5065899	9.5065899	0.11854	52.112392	7.3232059	-6.0348134	32.195526	0.48071358	-4.2093425	0.16455294	4.3438287	0.73609179	7.6045637	38.230339	0.69651562	-165.14224	-1138.6794	-58.15062	-9.4788504	9.4788504	0.01131	0.28577331	3695.6724	3.5195694	0.82802474	-151.62752	-1124.1013	-67.498177	-9.6652203	9.6652203	-0.00623	547.4281	319.02847	228.39964	469.79285	77.635269	689.42053	492.20123	90.628838	197.21931	0.5827769	0.41722307	0.85818183	0.1418182	1.2593809	0.89911574	340.28833	1.0059474	0.1762338	3.0400035	1.9975157	1.2761998	296.57812
0	O=[N+]([O-])c1ccc(NN=CC=2CCCCC=2C=Cc2ccccc2)c([N+](=O)[O-])c1	163	16	0.5	1	8	3.7897983	9.4055033	2604	42	12	49	80.443558	1.6417052	20	7	0.13725491	12	51	5	9	0.17647059	34	0	15.653914	12.17928	9.2144995	7.3051829	0	392.41498	29	0	21	0	0	0	4	4	0	0	31	20.639618	14.070704	14.041714	9.6573982	0	0.3796615	5.9541965	144	1.4224318	2.0902798	-2.0902798	0.14198907	0.12358503	63.123909	67.230217	6.6995511	8.6190128	0	13.399102	0	53.685776	85.784325	0	3.8753545	9.4210396	67.862099	0	0.7611742	0.58105969	0.20353715	0.23882577	0.41894031	0.035288621	289.01816	220.6286	77.283134	90.682236	159.07179	13.399102	2.0899999	-2.0899999	2.0899999	-2.0899999	0.14210527	0.12344497	0.7611742	0.58105969	0.20353715	0.23882577	0.41894031	0.035288621	289.01816	220.6286	77.283134	90.682236	159.07179	13.399102	0.14210527	0.12344497	23.658689	12.142772	7.2772012	16.789566	8.5030947	5.0459499	4.9228716	57.903858	25.03614	10.812109	1	0	0	1	20	9.4210396	0	0	9.4210396	256.30011	87.960747	0	5.4847002	0	32.05946	17.214357	101.87002	3.185575	23.034157	0	158.78867	93.116806	8.2702427	11.28355	14.171232	16.663008	101.87002	9.5567245	26.158472	234.26228	17.643185	17.214357	116.03	0.76832938	379.70038	510.73798	5.7979999	8.6934032	-219.63933	-1582.4768	110.89657	-8.7368298	8.7368298	-1.66447	80.456856	16.354757	-8.9346056	61.839531	0.030327853	-11.302838	2.186317	6.9583774	2.4710798	-6.9124556	70.774139	7.7820578	-220.08696	-1578.9076	133.15619	-9.1425104	9.1425104	-1.60243	1.1161578	10676.957	5.2161608	8.4503193	-199.9985	-1550.582	86.88472	-8.8345499	8.8345499	-1.7153	674.10468	365.94464	308.16006	507.24661	166.85809	764.82428	644.05457	57.784561	120.76974	0.54286021	0.45713976	0.75247449	0.2475255	1.1345779	0.9554221	405.26019	1.0630502	0.020068036	4.5034947	2.5609725	0.63797271	369.14062
0	ClC#CC1(O)CCC2C3CCC4CCCCC4(C)C3CCC21C	163	11	0.45454547	0.83333331	6	3.0649128	8.7711306	1038	50	0	54	64.945175	1.2026885	31	4	0.070175439	0	57	0	5	0.087719299	56	1	15.461576	13.880469	10.175147	9.384594	0	334.931	23	0	21	1	0	0	0	1	0	0	26	16.294682	14.294683	10.945254	9.7381468	0	0.46357921	5.7004399	136	1.6259485	1.1712509	-1.1712509	0.18049724	0.32097346	146.08128	0	0	0	10.324173	0	0	99.192451	70.706474	0	0	0	0	7.7675405	0.94584483	0.53182101	0.023251101	0.054155145	0.46817899	0.030904042	315.98022	177.66647	7.7675405	18.091713	156.40546	10.324173	1.176	-1.1720001	1.176	-1.1720001	0.17942177	0.32081911	0.94584483	0.53182101	0.023251101	0.054155145	0.46817899	0.030904042	315.98022	177.66647	7.7675405	18.091713	156.40546	10.324173	0.17942177	0.32081911	16.467455	5.5	2.1484375	16.502628	5.5122991	2.1534045	3.9551053	60.612583	34.309418	9.5444498	1	0	0	1	22	0	0	0	0	289.24615	0	13.566921	5.350008	25.385227	0	0	34.376179	17.643185	0	0	0	188.68405	105.80067	9.49228	0	25.385227	17.643185	34.376179	0	188.68405	0	105.80067	20.23	0.6920073	334.07193	483.99924	6.8140001	1.2630392	-165.22975	-1402.2256	-48.025318	-10.05384	10.05384	1.07025	94.287704	22.380089	-0.87327576	45.619965	0	-2.0563834	0.52770036	9.9387922	0.034500651	15.821161	46.49324	1.0182009	-164.77063	-1381.4741	8.7560101	-10.54316	10.54316	0.84065998	0.29050863	5269.2178	3.9663899	1.634774	-155.10841	-1385.3237	-40.564789	-9.6931	9.6931	1.37915	559.05695	385.50369	173.55327	528.20813	30.848825	453.35236	203.40443	211.95044	249.94794	0.68956065	0.31043932	0.94481987	0.05518011	0.81092334	0.36383489	362.5217	0.96231574	0.15051764	3.1785939	1.5482386	1.2331865	348.04688
0	O=C(O)C(C)=C(c1ccccc1)c1ccccc1	163	8	0.5	1	4	2.7719343	8.0837584	575	26	12	32	40.697033	1.2717823	14	5	0.15151516	12	33	2	6	0.18181819	19	0	10.128964	9.2735023	5.7490983	5.3213673	0	238.286	18	0	16	0	0	0	0	2	0	0	19	12.957819	10.957819	8.6983776	7.5436769	0	0.52150291	5.2479277	88	2.0627625	1.2410554	-1.2410554	0.2316951	0.26406467	15.004698	42.653858	0	0	10.324173	14.708499	0	25.373297	122.54904	0	0	0	13.566921	7.7675405	0.81596547	0.67179251	0.084678024	0.18403451	0.32820749	0.099356495	205.58089	169.25679	21.334461	46.367134	82.691231	25.032671	1.242	-1.2410001	1.242	-1.2410001	0.23188406	0.26430297	0.81596547	0.67179251	0.084678024	0.18403451	0.32820749	0.099356495	205.58089	169.25679	21.334461	46.367134	82.691231	25.032671	0.23188406	0.26430297	14.409972	6.9632001	3.75	9.7397804	4.5867162	2.4232311	2.4818671	39.099102	16.262897	7.2814918	2	0	0	2	15	0	0	0	0	196.32756	14.708499	27.133842	3.41029	0	7.7454643	23.862217	28.570801	6.37115	3.185575	0	176.43184	0	33.326015	7.1153798	23.862217	0	28.570801	9.5567245	0	176.43184	7.7454643	33.326015	37.299999	0.68996435	251.94803	345.35986	4.1069999	4.5739012	-124.93875	-792.19458	-23.05003	-9.5304899	9.5304899	-0.34349	62.957443	3.9196084	-0.80875033	37.075111	0.11905947	-3.3524175	0.13998404	4.1247268	0.39368999	17.578953	37.883862	4.5529051	-125.18956	-785.5658	-26.53388	-9.4749498	9.4749498	-0.26789999	0.64278173	2170.1804	3.0178571	4.3450179	-116.99587	-778.72095	-28.693939	-9.6568298	9.6568298	-0.41227001	461.68518	252.59709	209.0881	387.58658	74.098618	313.72559	259.47833	43.50898	54.247238	0.54711974	0.45288026	0.839504	0.16049598	0.67952275	0.56202441	272.3707	0.96551466	0.23231128	2.541744	1.8325319	1.225087	246.79688
0	O=C(O)C(C)=C(C)c1cccc(C)c1	163	7	0.42857143	0.75	4	2.6798043	7.3171158	305	19	6	28	36.283421	1.2958364	14	6	0.21428572	6	28	2	7	0.25	20	0	8.6648626	7.809401	4.4990983	4.0713673	0	190.24199	14	0	12	0	0	0	0	2	0	0	14	10.715178	8.7151785	6.5197444	5.3650441	0	0.59167278	4.8073549	66	2.4899344	1.0312172	-1.0312172	0.27851924	0.3178055	40.597015	17.061544	0	0	10.324173	14.708499	0	62.868652	49.019615	0	0	0	13.566921	7.7675405	0.7852518	0.61701769	0.098810017	0.21474819	0.38298231	0.11593818	169.54683	133.22273	21.334461	46.367134	82.691231	25.032671	1.033	-1.0319999	1.033	-1.0319999	0.27783155	0.31782946	0.7852518	0.61701769	0.098810017	0.21474819	0.38298231	0.11593818	169.54683	133.22273	21.334461	46.367134	82.691231	25.032671	0.27783155	0.31782946	12.071428	5.1855955	3.2727273	8.7816219	3.6703355	2.2680163	2.3022499	32.059101	16.262897	5.689888	2	0	0	2	11	0	0	0	0	160.29349	14.708499	27.133842	2.8730199	0	7.7454643	23.862217	25.385227	6.37115	3.185575	0	73.758316	0	99.978043	5.7082801	23.862217	0	25.385227	9.5567245	3.185575	70.572739	7.7454643	99.978043	37.299999	0.68127429	215.91396	279.24435	2.78	4.5361276	-102.77773	-584.8241	-65.899467	-9.55797	9.55797	-0.23839	43.207039	3.9089739	-1.292874	26.057838	0.16801398	-2.6153107	0.39581788	2.6033535	0.43775156	10.07304	27.350714	4.2314763	-103.07899	-580.37097	-67.135834	-9.5252104	9.5252104	-0.30015001	0.65482748	1356.7532	2.6705284	4.3527675	-96.502907	-575.76428	-74.376953	-9.6449604	9.6449604	-0.34621	409.74643	243.79889	165.94754	335.86209	73.884361	251.84425	171.25787	77.851341	80.586388	0.59499943	0.4050006	0.81968272	0.18031727	0.61463439	0.41796061	230.6572	0.94736135	0.17748849	2.5360126	1.5100043	1.0684065	200.8125
0	FC(F)(F)C(C(=O)Nc1ccccc1OC)C(F)(F)F	163	8	0.5	1	4	2.9365816	8.3778086	787	30	6	29	56.788601	1.9582276	9	7	0.24137931	6	29	1	7	0.24137931	22	0	9.971035	6.3867512	5.1437654	2.6933756	0	301.186	20	0	11	0	6	0	1	2	0	0	20	15.552042	7.1378284	9.0697155	3.5605135	0	0.4689956	5.321928	100	2.7853384	2.1425786	-2.1425786	0.1911723	0.16142561	24.997658	49.281158	0	8.6190128	12.949531	0	18.091003	24.509808	24.509808	0	71.451813	0	13.566921	2.6406472	0.81147313	0.54536921	0.06467057	0.18852685	0.45463076	0.12385628	203.36926	136.679	16.207567	47.248104	113.93836	31.040535	2.1440001	-2.1459999	2.1440001	-2.1459999	0.19123134	0.16123019	0.81147313	0.54536921	0.06467057	0.18852685	0.45463076	0.12385628	203.36926	136.679	16.207567	47.248104	113.93836	31.040535	0.19123134	0.16123019	18.049999	6.8400002	5.0578513	14.324557	5.357317	3.9234624	3.83706	31.407137	20.590862	5.7863131	1	0	0	1	14	13.566921	0	0	5.6825762	190.64377	30.611359	0	3.3745	10.999887	38.788567	23.862217	0	4.4107962	35.383869	0	70.572739	0	97.760857	5.7223701	23.862217	100.76057	19.929829	5.2434282	20.767498	70.572739	5.2587838	35.383869	38.330002	1.0107026	250.61736	297.99664	2.4955201	5.7148767	-229.48364	-1230.3751	-353.0744	-8.97472	8.97472	-0.30401999	45.146065	12.083544	-9.3334656	21.509851	0.004408922	-6.8616099	0.49925148	2.0715649	1.0274795	8.9774456	30.843317	5.7535486	-228.18425	-1216.5591	-326.74246	-8.9782896	8.9782896	-0.49792999	0.97758335	3212.9761	3.2661519	5.6933546	-209.66447	-1183.1917	-359.05316	-9.0053196	9.0053196	-0.46138	446.63342	199.42096	247.21246	416.49777	30.13566	427.55853	530.51794	47.791504	102.9594	0.44649807	0.5535019	0.93252707	0.06747292	0.95729184	1.1878152	256.13425	1.3521256	0.060599416	2.9559178	1.7441078	0.72765678	222.75
0	OC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1	163	9	0.44444445	0.80000001	5	2.9514337	8.6731911	955	37	18	40	49.379913	1.2344978	18	6	0.14285715	18	42	0	6	0.14285715	24	0	12.132031	11.237604	7.2912068	6.809401	0	290.362	22	0	20	0	0	0	0	2	0	0	24	15.416003	13.416003	10.726199	9.6488485	0	0.46637034	5.5849624	114	1.8010347	1.6808922	-1.6808922	0.12565179	0.22822215	0	68.246178	4.9049287	0	20.648346	0	0	6.6256189	183.82356	0	0	0	0	15.535081	0.87930155	0.68710959	0.051820964	0.12069844	0.31289041	0.068877473	263.60028	205.98425	15.535081	36.183426	93.799454	20.648346	1.682	-1.678	1.682	-1.678	0.1254459	0.22884387	0.87930155	0.68710959	0.051820964	0.12069844	0.31289041	0.068877473	263.60028	205.98425	15.535081	36.183426	93.799454	20.648346	0.1254459	0.22884387	16.84375	7.7134986	3.5916824	11.884593	5.3439841	2.4555044	2.886867	48.806274	19.677727	8.926116	2	0	0	2	20	0	0	0	0	252.21156	0	27.133842	4.0630999	50.770454	0	0	0	9.5567245	0	0	264.64777	6.4686494	0	8.7512598	0	50.770454	0	16.025373	0	264.64777	0	0	40.459999	0.68365431	299.78372	424.72049	4.5739999	2.6476536	-149.51778	-1115.675	-6.4353299	-9.3534098	9.3534098	0.11375	82.78434	6.6248927	0.37178227	57.775406	0.040342446	-0.1229806	0.35981399	9.6284704	2.1006505	8.3554173	57.403625	2.0147896	-149.75809	-1100.1516	13.61771	-9.2124004	9.2124004	0.01046	0.59928817	2959.3306	3.1924703	2.8299	-140.18019	-1096.472	0.073550001	-9.4551897	9.4551897	-0.069410004	521.53906	300.98569	220.55336	465.94302	55.596008	506.2579	370.08853	80.432327	136.16939	0.57711053	0.42288944	0.89340007	0.1065999	0.97069997	0.7096085	320.22986	0.95858699	0.32908162	2.4672244	2.167388	1.415339	302.90625
0	NN=C(c1ccccc1)C(=NN)c1ccc2ccccc2c1	163	11	0.45454547	0.83333331	6	3.1799228	8.640584	1035	35	16	38	52.362595	1.3779631	16	5	0.125	17	40	2	7	0.175	21	0	11.977331	9.9282036	6.9396791	5.9760675	0	288.354	22	0	18	0	0	0	4	0	0	0	24	15.363597	11.949383	10.830029	8.5993195	0	0.46637034	5.5849624	112	1.6439342	1.5578756	-1.5578756	0.093005739	0.1450417	4.4170794	51.184631	47.875153	0	0	0	0	16.671984	134.80394	0	0	39.621246	0	0	0.86549646	0.64872372	0.13450351	0.13450351	0.35127625	0	254.95279	191.09717	39.621246	39.621246	103.47687	0	1.557	-1.557	1.557	-1.557	0.093127809	0.14515093	0.86549646	0.64872372	0.13450351	0.13450351	0.35127625	0	254.95279	191.09717	39.621246	39.621246	103.47687	0	0.093127809	0.14515093	16.84375	8.203125	3.9256198	11.257335	5.3668728	2.5287774	2.7462127	46.748688	16.171312	8.8367882	2	0	0	2	16	18.842079	0	0	42.961906	198.53609	13.399102	0	2.8656001	65.549332	5.513495	0	0	6.37115	33.326015	0	216.86414	0	0	9.1838799	0	33.326015	0	6.37115	70.695259	211.71822	5.513495	0	76.760002	0.70100826	294.57404	411.3418	3.789	0.091378331	-145.25723	-1030.9308	140.27873	-8.5967102	8.5967102	-0.35635999	107.65636	9.5421238	3.9565027	55.946789	0.075591236	-1.8545479	1.0756994	19.889181	16.150501	21.126974	51.990288	0.47438487	-145.41479	-1024.1969	128.19852	-8.6365604	8.6365604	-0.50139999	0.14490657	3448.229	3.4580801	0.37565011	-131.16055	-1007.3141	144.3862	-8.8057003	8.8057003	-0.55479002	544.05084	311.43048	232.62035	501.12317	42.927677	484.89728	362.18988	78.810143	122.70739	0.572429	0.42757097	0.92109621	0.078903794	0.89127201	0.66572803	319.67743	0.99636412	0.2900165	3.0381069	1.7689434	1.6361172	289.40625
0	O=C(Nc1cccc2ccccc12)C(CC)C1CCC(OC)CC1	163	13	0.46153846	0.85714287	7	3.4154348	8.8716154	1399	38	10	51	66.673065	1.307315	27	8	0.1509434	11	53	1	8	0.1509434	41	0	14.625533	13.309036	9.0397987	7.6917238	0	325.452	24	0	21	0	0	0	1	2	0	0	26	16.940947	14.526733	11.723877	9.2146749	0	0.43739632	5.7004399	122	1.5489613	1.6582361	-1.6582361	0.13785307	0.22901726	97.886536	51.824173	0	8.6190128	12.949531	0	0	57.970009	92.2771	0	0	0	13.566921	2.6406472	0.91366845	0.49285743	0.04798916	0.086331561	0.50714254	0.038342405	308.57684	166.45468	16.207567	29.157099	171.27925	12.949531	1.659	-1.658	1.659	-1.658	0.13803495	0.22919179	0.91366845	0.49285743	0.04798916	0.086331561	0.50714254	0.038342405	308.57684	166.45468	16.207567	29.157099	171.27925	12.949531	0.13803495	0.22919179	18.781065	9.087347	4.6011772	15.175006	7.2700605	3.6548231	4.5968003	57.667412	33.050591	9.8621922	2	0	0	1	19	16.070677	0	0	5.6825762	272.06149	19.649082	0	5.0096998	0	23.269535	41.330753	0	8.8215923	35.383869	0	128.64822	94.342026	36.082764	9.9113703	34.862103	0	8.8215923	6.4686494	25.913427	217.84431	5.2587838	68.709885	38.330002	0.67264467	337.73395	483.83939	4.9330001	3.5898204	-169.51309	-1335.7467	-67.820992	-8.2864304	8.2864304	-0.28156	74.450516	10.790789	-0.2085034	49.56461	0.23533124	-3.6266892	0.67158359	7.3855743	0.20993589	5.8026304	49.773113	3.2107866	-169.93408	-1318.8672	-41.442741	-8.2431498	8.2431498	-0.34411001	0.68756753	5288.8779	4.0312366	3.3906701	-158.46838	-1313.4174	-59.329151	-8.3857098	8.3857098	-0.43845999	605.23126	423.90051	181.33073	582.3703	22.860928	703.25092	300.64636	242.56978	402.60458	0.70039427	0.2996057	0.96222776	0.03777222	1.1619542	0.49674627	377.94586	0.93281955	0.15747252	3.6295116	1.9656665	1.4402921	348.89062
0	O=C(Nc1ccc(C)cc1)Cc1ccc(C)cc1	163	12	0.5	1	6	3.2976737	7.9966693	701	22	12	35	46.038036	1.3153725	17	6	0.16666667	12	36	1	6	0.16666667	23	0	10.734158	9.8259087	6.0539656	5.3498411	0	239.31799	18	0	16	0	0	0	1	1	0	0	19	12.957819	11.250712	8.6310301	7.2371836	0	0.52150291	5.2479277	88	1.646986	1.2397182	-1.2397182	0.18516959	0.26285774	40.822639	42.824402	0	8.6190128	12.949531	0	0	64.213699	77.946503	0	0	0	13.566921	0.13689101	0.89791107	0.5969981	0.052489016	0.10208895	0.40300193	0.049599934	234.42625	155.86401	13.703812	26.653343	105.21558	12.949531	1.243	-1.2410001	1.243	-1.2410001	0.1850362	0.26269138	0.89791107	0.5969981	0.052489016	0.10208895	0.40300193	0.049599934	234.42625	155.86401	13.703812	26.653343	105.21558	12.949531	0.1850362	0.26269138	14.409972	6.9632001	4.8979592	10.248212	4.8433371	3.3510284	2.75753	41.39748	20.202518	7.4898429	1	0	0	1	14	13.566921	0	0	5.6825762	207.71896	19.649082	0	3.4846101	0	23.269535	23.862217	0	9.5567245	18.868406	0	141.14548	0	69.408775	7.4691701	23.862217	0	0	9.5567245	20.767498	160.01389	5.2587838	66.652031	29.1	0.66657478	261.07959	359.02649	3.543	2.8541644	-121.84358	-757.13489	-0.69822001	-8.5500402	8.5500402	0.28013	46.961002	4.1493182	-1.884389	37.240345	0.024036968	-3.2206368	0.50279498	3.5826263	0.31612	1.4618775	39.124737	2.7594683	-122.07958	-752.40912	1.82815	-8.62679	8.62679	-0.028929999	0.4917984	3951.2488	4.0633059	2.7531207	-113.3386	-742.44495	-7.3432598	-8.5482101	8.5482101	0.17342	511.73761	314.28125	197.45636	480.81888	30.918739	390.65158	245.04333	116.82489	145.60825	0.61414528	0.38585469	0.93958086	0.060419124	0.76338261	0.47884569	292.08749	0.94861585	0.047728498	4.3958488	1.2546406	0.96035463	252.28125
0	Clc1ccc(NN=C([S+2]([O-])([O-])c2ccccc2)C(=O)c2cccc3ccccc32)c(Cl)c1	163	13	0.46153846	0.85714287	7	3.4447911	9.7539654	2788	55	22	48	85.28421	1.7767544	16	6	0.11764706	23	51	2	7	0.13725491	26	0	18.824743	13.160254	11.730061	7.4700847	0	483.375	32	0	24	2	0	0	2	3	0	1	35	22.716969	15.802754	15.375048	10.749149	0	0.3597711	6.129283	170	1.5078812	2.3822627	-2.3822627	0.17491078	0.19522052	31.238094	75.200089	0	8.6190128	0	4.1846013	17.134132	53.436695	185.39186	0	3.8753545	0	13.566921	32.016521	0.84245831	0.67886102	0.1073402	0.15754171	0.32113895	0.050201498	357.76111	288.28735	45.583443	66.902176	136.37593	21.318733	2.381	-2.3800001	2.381	-2.3800001	0.17513649	0.19537815	0.84245831	0.67886102	0.1073402	0.15754171	0.32113895	0.050201498	357.76111	288.28735	45.583443	66.902176	136.37593	21.318733	0.17513649	0.19537815	25.103674	11.16	5.8142123	20.494457	9.0480185	4.6908989	5.7948198	64.774689	26.425312	12.924707	4	0	0	1	23	55.004482	0	0	9.4210396	316.14102	30.346483	0	6.2814002	0	72.869431	6.8792672	0	27.047791	18.213741	0	276.79492	0	81.054039	13.0106	72.033905	16.663008	1.5507339	3.185575	32.792118	264.64777	6.8095174	85.176552	75.599998	0.83802694	424.6633	576.80127	6.835	3.5459297	-243.10005	-1927.4202	47.755932	-8.84198	8.84198	-0.92230999	95.873741	14.779929	0.87865448	66.079437	0.20990942	-13.666963	0.29613912	6.7247925	1.8411264	7.7835402	65.200783	4.3211169	-242.96602	-1901.9423	172.89809	-8.7693901	8.7693901	-1.72813	1.6217351	9244.8936	4.3732958	3.6856768	-221.61893	-1874.696	47.560711	-8.9436798	8.9436798	-0.92978001	694.42511	307.34155	387.08356	629.08276	65.342316	731.78027	921.25885	79.741982	189.47858	0.44258419	0.55741584	0.90590441	0.094095558	1.053793	1.3266497	452.42273	1.1667798	0.16211531	3.5741091	2.6745436	1.439063	414.28125
0	Nc1cc2NC(Cc2cc1C=Cc1ccccc1)c1ccccc1	163	14	0.5	1	7	3.5301297	8.844635	1467	35	18	44	53.668934	1.2197485	20	4	0.08510638	18	47	1	5	0.10638298	28	0	13.444711	12.367361	8.2645788	7.4372282	0	312.41599	24	0	22	0	0	0	2	0	0	0	27	16.35516	14.648053	11.792827	10.398979	0	0.44886449	5.7548876	128	1.2747335	1.4498461	-1.4498461	0.088506684	0.20811944	25.075834	63.980789	25.857038	0	0	0	0	42.04528	147.05885	0	0	0	0.13689101	6.6511192	0.97815996	0.63027179	0.021840038	0.021840038	0.36972818	0	304.01779	195.89214	6.7880106	6.7880106	114.91367	0	1.45	-1.449	1.45	-1.449	0.088275865	0.20841961	0.97815996	0.63027179	0.021840038	0.021840038	0.36972818	0	304.01779	195.89214	6.7880106	6.7880106	114.91367	0	0.088275865	0.20841961	17.415638	8.1314831	4.2332363	12.216494	5.6082864	2.8842249	2.8547332	54.255859	21.86414	9.8727636	0	0	0	2	20	0	0	0	23.425066	252.66113	13.399102	0	5.2439699	32.897186	18.01075	0	0	12.7423	18.868406	0	211.71822	39.268337	5.513495	10.28451	0	0	0	16.724268	23.524246	263.4838	35.286369	0	38.049999	0.66799074	310.80579	467.6951	5.3720002	1.9790283	-151.96577	-1102.0215	98.778748	-7.77389	7.77389	0.10303	98.371765	18.643963	-0.52982575	50.245041	0.032998115	0.004762504	0.17792383	5.8235087	0.40194067	23.448334	50.774868	2.0121119	-152.12883	-1095.7347	94.620613	-8.0423603	8.0423603	0.075290002	0.14700451	6932.5195	4.710629	1.9641255	-140.4039	-1080.785	91.501839	-7.80337	7.80337	-0.04744	608.91907	367.49542	241.42365	596.5343	12.384778	532.86841	349.82288	126.07178	183.04552	0.60352099	0.39647904	0.97966105	0.020338954	0.87510538	0.57449812	360.49362	0.93032867	0.047923651	4.6231837	1.7138611	1.0120829	335.8125
0	O=C1N(C)C(O)c2c1c(C)ccc2C	163	5	0.40000001	0.66666669	3	2.2442601	7.3660955	257	25	6	27	40.2225	1.4897221	13	4	0.14285715	6	28	1	4	0.14285715	21	0	8.5347261	7.2320509	4.5907011	3.1993587	0	191.23	14	0	11	0	0	0	1	2	0	0	15	10.455666	7.878315	6.536581	4.1378636	0	0.61744827	4.9068904	76	2.2733107	1.221727	-1.221727	0.21048665	0.30135354	66.044243	12.796158	0	9.3959408	10.324173	12.949531	0	41.912434	24.509808	0	0	0	13.566921	7.7675405	0.77613842	0.44039813	0.10706484	0.22386156	0.55960184	0.11679672	154.65858	87.756706	21.334461	44.608166	111.51005	23.273705	1.223	-1.221	1.223	-1.221	0.21013901	0.30139229	0.77613842	0.44039813	0.10706484	0.22386156	0.55960184	0.11679672	154.65858	87.756706	21.334461	44.608166	111.51005	23.273705	0.21013901	0.30139229	10.515555	3.5387523	1.4545455	8.1589165	2.6869888	1.0862482	1.5659227	30.732309	17.149691	5.3838806	2	0	0	1	10	13.566921	0	0	0	146.11703	12.949531	13.566921	1.47544	25.385227	8.3830976	0	0	36.604515	32.897186	0	35.286369	6.0398216	66.652031	5.3080301	23.862217	28.509541	0	18.782122	0	35.286369	5.2587838	99.549217	40.540001	0.72237581	199.26675	264.72369	1.316	2.7133119	-105.58746	-604.01978	-51.331219	-9.4961004	9.4961004	-0.36702001	35.24073	14.078123	-1.8151513	18.33256	0.03650577	-1.929969	-0.16635308	1.9267793	1.0852096	1.0331148	20.147711	2.9263551	-105.92087	-600.62292	-70.4981	-9.67558	9.67558	-0.61465001	0.3091757	1208.2212	2.5135946	2.7350037	-97.738815	-590.28442	-73.451569	-9.5617599	9.5617599	-0.53750998	388.05261	265.9993	122.05331	321.9812	66.071396	325.31714	149.0271	143.94598	176.29004	0.68547225	0.31452775	0.82973599	0.17026402	0.83833259	0.38403839	218.77966	0.99187291	0.075064927	2.2223282	2.0149014	0.60887301	192.79688
0	Clc1ccc(cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1	163	13	0.46153846	0.85714287	7	3.4584794	8.2953253	960	27	12	30	50.629192	1.6876397	10	4	0.12903225	12	31	3	5	0.16129032	16	0	11.079354	8.2735023	6.1632442	4.8034182	1	287.702	20	0	15	1	0	0	1	3	0	0	21	14.53517	9.957819	9.5585508	6.9158163	0	0.48464775	5.3923173	98	1.6384892	1.2576563	-1.2576563	0.21560778	0.22842555	31.238094	46.681892	0	8.458519	0	6.6995511	0	87.992867	41.836849	0	0	0	47.497971	0	0.79956967	0.65578371	0.17565444	0.20043036	0.34421629	0.02477592	216.20822	177.32768	47.497971	54.197521	93.078056	6.6995511	1.26	-1.2589999	1.26	-1.2589999	0.21507937	0.22795869	0.79956967	0.65578371	0.17565444	0.20043036	0.34421629	0.02477592	216.20822	177.32768	47.497971	54.197521	93.078056	6.6995511	0.21507937	0.22795869	16.371881	7.8520408	5.0578513	11.787508	5.5468197	3.5233886	3.2691591	38.753929	13.56607	7.7368083	1	0	0	0	15	13.566921	0	0	0	200.63176	49.089119	0	4.1705999	0	12.773228	0	50.935009	30.233366	0	0	162.28926	17.643185	41.905392	7.8252902	30.947832	0	50.935009	6.37115	6.2573543	158.78867	23.330795	39.148643	62.889999	0.81671697	270.40573	352.26645	4.592	3.9204788	-155.90916	-875.15509	32.297569	-10.04506	10.04506	-1.5702699	62.825764	8.1219721	-1.8708595	41.427128	0.028452625	-4.051229	1.2701768	3.1131294	0.29379454	8.8649054	43.297985	3.6177883	-155.31606	-866.6283	42.281509	-10.10763	10.10763	-1.51815	0.80757147	5749.7939	4.4704857	4.4102378	-142.53279	-855.18347	17.96583	-9.8125896	9.8125896	-1.59681	507.61121	218.99318	288.61804	388.66089	118.9503	275.9314	363.37009	69.624855	87.438698	0.4314191	0.56858087	0.76566648	0.23433349	0.5435881	0.71584332	288.23154	1.1347092	0.028134307	3.7310836	1.5190965	0.62582529	253.54688
0	O=C(O)C1CCC(OC1(C)C)(C)C(O)(c1ccccc1)c1ccccc1	163	10	0.5	1	5	3.1025426	9.1592178	1449	50	12	52	68.103935	1.3096911	26	9	0.16666667	12	54	1	9	0.16666667	41	0	15.47599	13.765066	8.9701052	7.9105191	0	354.44598	26	0	22	0	0	0	0	4	0	0	28	19.001789	15.294683	12.205961	9.8441534	0	0.41210872	5.8073549	142	1.9265907	2.1029575	-2.1029575	0.1262292	0.1789843	59.715405	42.653858	0	0	20.648346	14.708499	0	78.062737	122.54904	0	0	0	13.566921	18.038837	0.81899244	0.62771058	0.085433982	0.18100758	0.37228942	0.095573597	302.98105	232.21753	31.605757	66.962601	137.7261	35.356846	2.1029999	-2.099	2.1029999	-2.099	0.12601046	0.17913292	0.81899244	0.62771058	0.085433982	0.18100758	0.37228942	0.095573597	302.98105	232.21753	31.605757	66.962601	137.7261	35.356846	0.12601046	0.17913292	20.727041	7.7879934	3.8058028	16.487238	6.1345353	2.9768448	3.8900595	59.264618	31.297382	10.115386	4	0	0	3	21	2.503756	0	0	0	284.55292	14.708499	40.700764	4.2824998	25.385227	7.7454643	34.862103	25.385227	10.781946	0	0	176.43184	37.736813	99.978043	9.9928598	34.862103	25.385227	29.796022	6.37115	0	214.16866	7.7454643	99.978043	66.760002	0.70449013	369.94363	503.12415	4.6560001	3.6066189	-193.24124	-1626.0742	-126.96999	-9.5226803	9.5226803	0.25303999	100.3845	16.724394	-1.9677514	56.430984	0.057456382	0.27468044	1.1816851	12.885684	0.52163237	13.104292	58.398735	3.7587094	-193.73219	-1598.7838	-79.09742	-9.4079199	9.4079199	0.023259999	0.59203511	4618.6479	3.6097939	3.134968	-181.34529	-1602.7006	-126.77624	-9.6399603	9.6399603	0.13393	570.91974	337.52216	233.39757	474.21106	96.708679	709.80908	489.90149	104.1246	219.90761	0.59119022	0.40880978	0.83060896	0.16939102	1.243273	0.85809171	375.98572	0.97354376	0.23035093	2.8819382	2.0576982	1.3831831	364.07812
0	O=C1NC(C)=C(C(=O)OCCC)C(N1)c1cccc(OC)c1OC	163.2	11	0.45454547	0.83333331	6	3.1361029	8.921257	1253	40	6	46	72.879845	1.5843445	22	11	0.23404256	6	47	3	11	0.23404256	38	0	14.264856	11.223615	7.6929417	4.5284739	0	334.37198	24	0	17	0	0	0	2	5	0	0	25	17.689871	12.154336	11.527606	5.6009536	0	0.42571631	5.643856	118	2.2079172	2.4073386	-2.4073386	0.13334236	0.14344944	93.026497	71.490425	16.917038	17.238026	0	14.708499	17.440542	39.703896	43.257484	0	0	13.566921	13.566921	7.7850504	0.80766368	0.33805516	0.10013984	0.19233635	0.66194487	0.092196509	281.63336	117.88027	34.918892	67.067932	230.82103	32.14904	2.408	-2.408	2.408	-2.408	0.13330565	0.14327243	0.80766368	0.33805516	0.10013984	0.19233635	0.66194487	0.092196509	281.63336	117.88027	34.918892	67.067932	230.82103	32.14904	0.13330565	0.14327243	20.313601	9.6297579	4.8034024	16.322786	7.6594744	3.7926717	5.2093315	50.799446	33.034554	8.9542398	2	0	0	2	12	27.133842	0	0	11.365152	226.54285	63.276901	0	2.3803999	58.021278	12.57542	34.862103	20.926258	3.185575	76.71006	0	52.929554	22.850374	101.0011	8.8015404	58.724319	21.999775	36.0215	23.596722	0	71.797958	33.501678	137.41977	85.889999	0.75188911	348.70129	444.70917	1.99774	3.8401914	-194.92574	-1436.5695	-156.83139	-9.06493	9.06493	-0.069009997	69.296669	15.981477	-3.4770293	40.006195	0.10582539	-7.0485835	0.83910954	3.5152893	1.2941147	8.8487692	43.483227	3.4899995	-195.58549	-1424.1362	-161.42661	-8.9559498	8.9559498	-0.26574999	0.68099749	4292.2754	3.5828516	3.7528193	-179.78821	-1411.0699	-164.64848	-9.0288401	9.0288401	-0.2446	594.034	437.93585	156.09816	500.75198	93.282028	1054.5496	375.88437	281.83768	678.66516	0.73722351	0.26277646	0.84296852	0.15703146	1.7752342	0.63276577	369.34146	1.0333579	0.16393924	3.1481361	2.3812077	1.2746618	323.57812
0	S=C(NCc1ccccc1C)Nc1ccccc1	163.3	11	0.45454547	0.83333331	6	3.258594	8.0048008	702	22	12	34	48.370377	1.4226582	16	6	0.17142858	12	35	1	6	0.17142858	22	0	11.128004	8.9032593	6.3075132	4.5915871	0	256.37299	18	0	15	0	0	0	2	0	0	1	19	12.794683	10.380469	8.7540197	6.4519253	0	0.52150291	5.2479277	86	1.6304082	1.1672633	-1.1672633	0.11445531	0.24350056	54.385429	38.388474	48.622536	0	0	0	0	47.674564	85.784325	0	0	0	0.27378201	0	0.9990049	0.48607242	0.000995104	0.000995104	0.51392758	0	274.85535	133.73268	0.27378201	0.27378201	141.39644	0	1.17	-1.166	1.17	-1.166	0.11452992	0.24356775	0.9990049	0.48607242	0.000995104	0.000995104	0.51392758	0	274.85535	133.73268	0.27378201	0.27378201	141.39644	0	0.11452992	0.24356775	14.409972	7.5555553	4.8979592	11.317521	5.8430181	3.7445753	3.6738043	42.16869	19.951311	7.9132056	1	0	0	2	13	31.384512	0	0	11.365152	196.40149	19.866175	0	3.52002	18.01075	18.295273	0	0	6.37115	0	0	158.78867	0	99.714371	8.0887403	0	0	18.01075	6.37115	20.767498	177.22824	0.28452146	78.518044	56.150002	0.70382047	275.12912	364.25906	3.447	4.8950438	-119.16656	-792.40485	70.53698	-8.6039801	8.6039801	-0.37322	56.326389	8.4085464	-0.83831167	37.340912	0.15320882	0.5872193	0.29514024	3.5713277	0.35192201	6.5572538	38.179226	4.3013692	-120.80397	-789.96167	76.697617	-8.6568003	8.6568003	-0.30397999	0.10959918	2771.4805	3.2879088	5.8067174	-109.84596	-774.25787	73.174248	-8.6598501	8.6598501	-0.89218998	484.90424	321.23782	163.66641	481.94159	2.9626439	375.84824	190.83504	157.5714	185.0132	0.66247684	0.33752316	0.99389023	0.00610975	0.77509791	0.39355204	296.81177	0.96921682	0.18607719	2.8693471	1.7275065	1.2377406	264.51562
0	O=C1C(=C)C2CC3OCC45CCCC(C)(C)C5CC5OC(OC2C15C34)(C)C	163.39999	8	0.375	0.60000002	5	2.797596	9.295723	1357	68	0	59	75.034012	1.271763	32	4	0.0625	0	64	2	5	0.078125	62	0	17.046843	15.413849	10.842753	9.2345991	0	372.505	27	0	23	0	0	0	0	4	0	0	32	18.982763	15.861443	12.634265	9.6250629	0	0.42905483	6	178	1.5775189	1.8339969	-1.8339969	0.092941165	0.20482172	106.63465	59.523781	0	9.5670633	0	0	0	74.509148	68.49794	0	0	0	13.566921	7.5112681	0.93797082	0.48287249	0.062029198	0.062029198	0.51712751	0	318.73257	164.08527	21.07819	21.07819	175.72549	0	1.8380001	-1.837	1.8380001	-1.837	0.092491835	0.20468155	0.93797082	0.48287249	0.062029198	0.062029198	0.51712751	0	318.73257	164.08527	21.07819	21.07819	175.72549	0	0.092491835	0.20468155	17.824219	5.0015388	1.8488889	16.710741	4.6770263	1.7256285	2.8946879	65.025375	41.688625	10.026324	4	0	0	0	22	21.07819	0	0	0	283.46146	8.458519	0	3.8831	0	5.6876111	76.26783	20.926258	13.232388	3.185575	0	0	94.342026	165.40485	9.9913998	56.861881	0	13.232388	22.591522	0	94.342026	26.613869	165.40485	44.759998	0.7168355	339.81076	519.65198	3.802	1.3319433	-202.38237	-1910.394	-141.71136	-10.06729	10.06729	-0.01335	484.05777	270.95242	-6.2228694	102.68231	1.1407775	-3.6426618	3.888042	73.804977	0.3416414	34.23513	108.376	1.0581664	-202.9902	-1879.4067	-92.7146	-10.46056	10.46056	-0.1446	0.60985065	4176.2227	3.3483109	1.6538385	-190.46326	-1840.0919	-118.23477	-9.5837202	9.5837202	0.16581	568.88226	401.53281	167.34946	517.13684	51.745457	738.01733	307.42096	234.18336	430.59637	0.70582759	0.29417238	0.90904015	0.090959869	1.2973112	0.54039466	369.29144	1.0033804	0.19106217	2.8862796	2.1083202	1.2616118	371.25
0	O=[N+]([O-])c1c(C)c2CC(=O)c2c(C)c1C	163.5	7	0.42857143	0.75	4	2.4850101	7.5535073	324	26	6	26	41.349049	1.590348	11	4	0.14814815	6	27	2	4	0.14814815	19	0	8.8790655	7.2071066	4.7499862	3.9571068	0	205.213	15	0	11	0	0	0	1	3	0	0	16	11.325909	7.7485585	6.9472647	4.8818808	0	0.59002918	5	82	2.2077348	0.96311522	-0.96311522	0.28801322	0.3028625	62.246178	4.0280342	0	8.458519	0	6.6995511	0	60.66011	0	0	0	0	47.497971	0	0.71413356	0.57048303	0.25052944	0.28586644	0.429517	0.035336982	135.39284	108.15808	47.497971	54.197521	81.432281	6.6995511	0.96200001	-0.963	0.96200001	-0.963	0.28794178	0.30321911	0.71413356	0.57048303	0.25052944	0.28586644	0.429517	0.035336982	135.39284	108.15808	47.497971	54.197521	81.432281	6.6995511	0.28794178	0.30321911	11.484375	3.7855999	1.5555556	8.3950071	2.6990924	1.0865431	1.5105934	30.200724	14.239277	5.464623	1	0	0	0	10	13.566921	0	0	0	119.10458	49.089119	0	2.2588301	0	12.773228	0	50.935009	39.790092	18.868406	0	0	0	102.73479	5.5341902	30.947832	0	50.935009	15.927875	2.7567475	18.868406	5.6876111	99.978043	62.889999	0.78265643	189.59036	262.20062	2.358	1.9592845	-118.08455	-655.21539	22.01244	-9.9631395	9.9631395	-1.1581	54.802647	21.071106	-0.033087879	24.648586	0.0205542	-5.5785723	-1.4414937	4.3178792	0.069701463	6.1860132	24.681675	2.3129907	-118.42944	-651.82257	14.01492	-10.1861	10.1861	-1.3764499	0.67642105	1489.7339	2.6943369	2.2839415	-108.94481	-640.0321	-7.89394	-10.02731	10.02731	-1.25646	389.66736	224.28662	165.38072	285.93958	103.72778	215.76373	159.26164	58.905899	56.502094	0.57558483	0.42441514	0.73380429	0.26619574	0.55371261	0.40871179	220.33897	1.0483422	0.072963789	2.1438153	2.0039227	0.57908332	195.75
0	Oc1c(OC)cc2CCN(C)C(CC(C)C)c2c1Oc1c(OC)cc2CCN(C)C(CC(C)C)c2c1O	163.5	13	0.46153846	0.85714287	7	3.5127704	10.183376	3898	70	12	81	112.4965	1.3888457	44	18	0.21428572	12	84	0	18	0.21428572	72	0	23.720341	20.706743	13.505039	9.3815517	0	512.69098	37	0	30	0	0	0	2	5	0	0	40	27.015779	21.739758	17.564989	10.725217	0	0.32120815	6.321928	198	1.6464255	2.8788013	-2.8788013	0.075552955	0.12398344	223.58131	42.653858	50.751118	0	20.648346	0	0	110.20952	74.990707	0	0	0	0	23.046349	0.91995567	0.38148698	0.042218614	0.080044329	0.61851305	0.037825711	502.18652	208.24658	23.046349	43.694695	337.63464	20.648346	2.8789999	-2.8770001	2.8789999	-2.8770001	0.075720735	0.12408759	0.91995567	0.38148698	0.042218614	0.080044329	0.61851305	0.037825711	502.18652	208.24658	23.046349	43.694695	337.63464	20.648346	0.075720735	0.12408759	29.969999	12.668774	6.1891732	26.272417	11.063478	5.3901038	7.8557916	88.348892	57.809109	14.545827	4	0	0	2	24	0	0	0	0	418.84991	58.262386	27.133842	6.2484398	83.770119	6.2486277	0	36.879158	21.563892	174.29892	0	35.286369	45.700748	164.76463	14.66736	0	90.018745	8.8215923	52.166805	0	110.75999	36.879158	269.86618	74.629997	0.69225383	545.88123	740.61127	6.2877402	3.7602835	-280.24673	-2922.1699	-161.29919	-8.7741899	8.7741899	0.015799999	135.91864	30.056278	5.2432809	92.84713	0.12669463	0.86954081	2.6399944	11.485369	6.0648065	-1.2368214	87.603851	2.5030744	-281.19299	-2870.6614	-153.96536	-8.72752	8.72752	-0.23996	0.71737796	9791.5176	4.3701582	3.5443676	-261.32706	-2880.0515	-181.33099	-8.8452101	8.8452101	-0.075719997	812.29376	645.80267	166.4911	764.14661	48.147144	1859.2659	478.9949	479.31155	1380.271	0.79503584	0.20496415	0.94072694	0.059273072	2.2889082	0.58968186	568.60956	0.96296954	0.24088392	3.8532484	2.4892583	1.8911713	532.40625
0	OC1CCC2(C)C(CCC3C4CCC(O)(C)C4(C)CCC32)C1	163.5	10	0.5	1	5	2.9879878	8.6431408	907	48	0	56	63.799576	1.1392782	34	5	0.084745765	0	59	0	5	0.084745765	59	0	14.64514	13.750712	9.6828957	9.2010899	0	306.48999	22	0	20	0	0	0	0	2	0	0	25	15.750712	13.750712	10.27844	9.2010899	0	0.47938794	5.643856	134	1.6361086	1.4441272	-1.4441272	0.14553474	0.27128956	132.22696	9.1703148	0	0	20.648346	0	0	97.059494	37.495354	0	0	0	0	15.535081	0.88407785	0.48084855	0.049770299	0.11592215	0.51915145	0.06615185	275.95212	150.08994	15.535081	36.183426	162.04562	20.648346	1.448	-1.443	1.448	-1.443	0.14502762	0.27165627	0.88407785	0.48084855	0.049770299	0.11592215	0.51915145	0.06615185	275.95212	150.08994	15.535081	36.183426	162.04562	20.648346	0.14502762	0.27165627	15.5232	4.7619047	1.9771072	15.5232	4.7619047	1.9771072	3.3599999	59.47496	37.169037	8.8035021	2	0	0	2	20	0	0	0	0	247.79448	0	27.133842	4.1409998	50.770454	0	6.4686494	0	17.643185	0	0	0	169.81564	99.978043	8.8357601	0	50.770454	17.643185	6.4686494	0	169.81564	0	99.978043	40.459999	0.66062456	312.13556	463.93973	4.6409998	1.0452991	-159.26567	-1393.861	-151.7308	-10.25661	10.25661	3.2072401	100.82732	19.711458	-1.2174016	45.682468	0	-1.3878862	0.44376054	10.295125	0.070447765	24.69451	46.899868	0.99842525	-159.77516	-1371.9524	-86.704803	-10.91489	10.91489	2.7772601	0.33039278	3799.0928	3.5207226	0.96205455	-151.07478	-1376.2454	-136.30417	-10.51561	10.51561	2.9751101	518.36615	412.94318	105.423	447.02161	71.344559	597.94171	152.12538	307.52017	445.81631	0.79662448	0.20337553	0.8623665	0.13763352	1.1535122	0.29347089	344.76926	0.92194772	0.15582801	3.1850111	1.5252095	1.257285	332.4375
0	O=C1CCC2C3CCC4CC(C#N)CCC4(C)C3CCC12C	163.5	11	0.45454547	0.83333331	6	3.0625429	8.6328869	936	46	0	51	61.973682	1.2151703	29	3	0.055555556	0	54	1	3	0.055555556	52	1	14.106174	13.250712	9.4174967	8.9897652	0	299.45801	22	0	20	0	0	0	1	1	0	0	25	15.53517	13.53517	10.487165	9.2027082	0	0.47938794	5.643856	130	1.5904911	1.1035433	-1.1035433	0.12638482	0.2689701	132.39751	20.299505	8.458519	0	0	0	0	69.610504	37.495354	0	17.742489	0	13.566921	0	0.95471215	0.46204525	0.045287862	0.045287862	0.53795475	0	286.00388	138.41527	13.566921	13.566921	161.15553	0	1.104	-1.102	1.104	-1.102	0.1259058	0.26950997	0.95471215	0.46204525	0.045287862	0.045287862	0.53795475	0	286.00388	138.41527	13.566921	13.566921	161.15553	0	0.1259058	0.26950997	15.5232	5.25	2.1111112	13.881221	4.6683989	1.869617	2.9455943	56.438995	33.321003	8.8454008	2	0	0	0	19	31.30941	0	0	0	232.43556	8.458519	0	4.7379842	0	5.6876111	23.862217	47.661102	22.05398	0	0	0	169.81564	66.652031	8.5837002	23.862217	31.059357	22.05398	16.601746	0	169.81564	5.6876111	66.652031	40.860001	0.66683286	299.5708	449.07504	3.6289999	2.0234396	-151.29045	-1270.5443	-53.482738	-10.14382	10.14382	0.89833999	84.827095	22.603163	-0.09649644	41.548302	0.014426723	-5.1058421	0.16859892	8.5696344	0.012473733	11.922967	41.644798	1.9466305	-151.64857	-1252.968	-3.8865199	-10.50343	10.50343	0.67936999	0.3858448	3978.2319	3.6448286	2.1710064	-141.96771	-1253.9113	-45.434441	-10.39167	10.39167	0.78384	518.87408	376.25119	142.62289	487.0636	31.81049	415.38132	157.17043	233.6283	258.21088	0.72513002	0.27486995	0.93869323	0.06130676	0.80054355	0.30290669	335.27048	0.92909211	0.16010679	3.0281076	1.5176574	1.2116473	322.3125
0	O1C=2CCCCC=2C(=Cc2ccc(N(C)C)cc2)C=2CCCCC1=2	163.5	11	0.45454547	0.83333331	6	3.2918606	8.8812332	1317	40	6	51	62.804234	1.2314556	27	4	0.074074075	6	54	3	5	0.09259259	45	0	14.899068	14.043606	9.3392134	7.8129311	0	321.46399	24	0	22	0	0	0	1	1	0	0	27	16.518297	15.23384	11.720346	9.4158163	0	0.44886449	5.7548876	130	1.4273998	1.1701494	-1.1701494	0.054469861	0.27112758	100.53804	38.243969	0	0	0	0	0	161.68675	24.509808	0	0	0	0	2.503756	0.99235451	0.57621527	0.007645469	0.007645469	0.42378473	0	324.97858	188.70032	2.503756	2.503756	138.78201	0	1.165	-1.17	1.165	-1.17	0.054935623	0.27094018	0.99235451	0.57621527	0.007645469	0.007645469	0.42378473	0	324.97858	188.70032	2.503756	2.503756	138.78201	0	0.054935623	0.27094018	17.415638	7.7091413	3.7588758	14.149624	6.2032514	3.003664	3.6572363	58.625412	33.41259	9.8720388	0	0	0	0	19	0	0	0	0	282.14352	26.120346	0	5.8224001	3.1243138	0	10.999887	0	3.185575	85.837959	0	70.572739	168.59042	2.7567475	10.0819	10.999887	0	3.1243138	23.229156	2.7567475	221.51997	17.643185	65.794373	12.47	0.65751463	327.48233	488.90771	4.6269999	1.2957488	-161.10812	-1295.339	9.6876497	-7.72681	7.72681	0.42646	68.251358	17.463617	-0.87992597	55.34988	0.045905583	-3.2897146	-0.1336222	6.8339181	0.039331757	-11.308342	56.229805	1.2332222	-161.49304	-1281.1423	6.9841399	-8.0152502	8.0152502	0.2325	0.31780308	5162.1719	4.0072832	0.60873806	-150.83896	-1275.8201	1.5876499	-7.9934001	7.9934001	0.20574	600.09833	452.72931	147.36905	595.07867	5.0196805	527.42963	172.42178	305.36026	355.00784	0.75442517	0.24557482	0.99163526	0.008364763	0.87890536	0.28732255	367.4747	0.92362267	0.083325088	3.8632505	2.1150038	1.1151692	348.04688
0	O=C1C=C(NCc2cc(C)ccc2C)C(=O)c2ccccc12	163.5	11	0.45454547	0.83333331	6	3.2630365	8.6165714	1083	36	12	39	53.933197	1.3829025	17	5	0.12195122	12	41	3	5	0.12195122	26	0	12.642406	11.325909	7.2580895	6.2462878	1	291.35001	22	0	19	0	0	0	1	2	0	0	24	15.68987	12.982763	10.558551	8.4956017	0	0.46637034	5.5849624	116	1.5599937	1.4522916	-1.4522916	0.14080645	0.1977599	63.987396	40.822639	8.6190128	8.458519	8.458519	0	0	41.912434	87.992867	0	0	0	27.270733	0	0.87573391	0.5466572	0.094847426	0.1242661	0.45334283	0.029418673	251.79286	157.17604	27.270733	35.729252	130.34608	8.458519	1.452	-1.452	1.452	-1.452	0.14049587	0.1976584	0.87573391	0.5466572	0.094847426	0.1242661	0.45334283	0.029418673	251.79286	157.17604	27.270733	35.729252	130.34608	8.458519	0.14049587	0.1976584	16.84375	7.2664361	3.7530863	11.734961	4.96736	2.530447	2.6496258	47.479481	21.160519	8.7227983	2	0	0	1	16	27.133842	0	0	5.6825762	216.62706	23.61659	0	3.62254	18.01075	11.375222	0	0	63.652306	2.7567475	0	141.14548	0	85.091606	8.6146698	47.724434	0	18.01075	18.684622	0	159.58505	11.375222	66.652031	46.169998	0.70426273	287.52213	413.69504	3.7950001	2.6731648	-152.34604	-1033.2725	-1.71821	-8.8117905	8.8117905	-1.2678	64.821136	9.816885	0.42024383	49.805054	0.014329317	-2.3793836	1.2191097	4.1109672	0.28003463	-0.14520869	49.384808	1.4991348	-152.62129	-1024.4066	-1.08233	-9.2622995	9.2622995	-1.1948299	0.044404894	4806.0493	4.0615015	2.0122471	-141.44246	-1013.7363	-13.02164	-8.9030104	8.9030104	-1.35448	551.63867	331.11597	220.52269	493.11166	58.526985	480.78036	320.19894	110.59327	160.58142	0.60024071	0.39975932	0.89390337	0.1060966	0.87154949	0.58045053	324.80566	0.98237181	0.095243223	4.0479031	1.4488817	1.2492436	296.57812
0	O=C1C=C(NCc2ccc(OC)cc2)C(=O)c2ccccc12	163.5	13	0.46153846	0.85714287	7	3.4082968	8.5925531	1141	35	12	37	54.332878	1.4684561	15	5	0.12820514	12	39	3	5	0.12820514	24	0	12.128004	10.403259	6.9537954	5.3296213	1	293.32199	22	0	18	0	0	0	1	3	0	0	24	15.526733	12.112519	10.685872	7.5075679	0	0.46637034	5.5849624	114	1.4849843	1.6295034	-1.6295034	0.12549347	0.21350811	63.392738	66.342705	8.6190128	8.458519	8.458519	0	0	26.718348	73.529427	0	0	0	27.270733	2.503756	0.86598724	0.45574871	0.10436432	0.13401277	0.54425126	0.029648457	247.06075	130.02226	29.774488	38.233009	155.27148	8.458519	1.628	-1.6289999	1.628	-1.6289999	0.12530713	0.21362799	0.86598724	0.45574871	0.10436432	0.13401277	0.54425126	0.029648457	247.06075	130.02226	29.774488	38.233009	155.27148	8.458519	0.12530713	0.21362799	16.84375	7.7134986	3.9256198	11.734961	5.2729731	2.6467743	2.8126423	45.187897	20.890104	8.4671278	2	0	0	1	14	27.133842	0	0	5.6825762	204.86	34.578865	0	3.0143001	29.010639	11.375222	0	0	57.281158	38.140617	0	158.78867	0	23.683006	8.3224697	47.724434	10.999887	18.01075	17.5569	0	177.22824	11.375222	35.383869	55.400002	0.73343837	285.29376	399.92725	3.1199999	3.0647898	-159.46555	-1022.656	-25.602751	-8.8098202	8.8098202	-1.26289	70.767372	15.315489	0.55260128	50.520912	0.006648172	-5.2114487	1.4783908	3.372195	0.22916327	0.073737852	49.968311	2.1203718	-159.79147	-1015.8469	-27.360901	-9.0338097	9.0338097	-1.1783299	0.35205391	5652.9453	4.3900056	2.0841086	-147.66631	-1002.8408	-33.916382	-8.88943	8.88943	-1.33547	538.51166	351.2619	187.24976	471.17068	67.340973	571.85437	305.02985	164.01216	266.82455	0.65228283	0.34771717	0.87494981	0.12505017	1.0619165	0.56643128	314.1366	1.0224732	0.039798763	4.5246501	1.2772015	0.90265083	286.875
0	Brc1c(C)c(C)c(Br)c2ccccc12	163.5	6	0.33333334	0.5	4	2.3496053	7.3568716	263	25	10	24	31.800268	1.3250113	10	2	0.079999998	11	25	0	2	0.079999998	14	0	11.237323	7.309401	6.0413113	4.0773501	0	314.01999	14	2	12	0	0	0	0	0	0	0	15	10.292529	8.2925291	6.6258979	5.4711971	0	0.61744827	4.9068904	74	2.1942387	0.47269115	-0.47269115	0.13200031	0.12932913	30.096731	17.061544	0	0	0	0	0	133.57921	49.019615	0	0	0	0	0	1	0.79474723	0	0	0.20525274	0	229.75711	182.59883	0	0	47.158276	0	0.47400001	-0.472	0.47400001	-0.472	0.13080169	0.12923729	1	0.79474723	0	0	0.20525274	0	229.75711	182.59883	0	0	47.158276	0	0.13080169	0.12923729	10.515555	3.8677685	1.648283	11.140666	4.116776	1.7606264	3.2759733	33.887932	13.51207	6.692441	0	0	0	0	14	0	0	0	0	222.63914	0	0	5.1282401	0	0	0	0	6.37115	0	0	81.828873	0	158.56021	7.027	0	0	0	6.37115	11.256138	70.572739	0	158.56021	0	1.020471	229.75711	307.72064	5.3099999	0.44212669	-103.21964	-552.40234	44.089062	-8.8375998	8.8375998	-0.78477001	55.405113	3.0289423	0.23047431	44.40797	0.0000356	-0.25635082	0.21721412	7.9338131	1.2668002	-0.1828647	44.177498	0.22763129	-102.79036	-550.1344	42.929642	-8.8795099	8.8795099	-0.91443002	0.048960499	2784.3621	2.9777224	0.42462808	-98.978882	-545.33221	43.72353	-8.9597301	8.9597301	-0.76993001	418.50699	151.09441	267.4126	418.50699	0	71.618744	126.21874	116.31819	54.599995	0.36103195	0.63896805	1	0	0.17112915	0.30159292	232.4059	1.3558173	0.019035101	2.6424863	1.7097125	0.36457789	231.60938
0	O=[N+]([O-])c1cccc(c1)c1oc(cc1)C=C1C=C(OC1=O)CC(C)C	163.5	14	0.5	1	7	3.61007	8.962368	1689	34	11	42	64.670197	1.5397667	17	7	0.15909091	11	44	4	8	0.18181819	29	0	13.891714	11.403259	7.9126296	6.3032537	0	339.34698	25	0	19	0	0	0	1	5	0	0	27	17.974327	12.982763	11.918724	8.2203465	0	0.42433795	5.7548876	130	1.4560317	1.8428485	-1.8428485	0.16206592	0.24712187	65.106819	48.81818	16.917038	0	0	21.408051	0	57.720928	62.005161	0	0	0	50.001724	2.503756	0.77221048	0.53078985	0.16181339	0.22778955	0.46921015	0.06597615	250.56813	172.23157	52.505482	73.913528	152.25009	21.408051	1.844	-1.841	1.844	-1.841	0.16214751	0.24714829	0.77221048	0.53078985	0.16181339	0.22778955	0.46921015	0.06597615	250.56813	172.23157	52.505482	73.913528	152.25009	21.408051	0.16214751	0.24714829	19.753086	8.792244	5.2584882	14.013529	6.1407213	3.6296775	3.442127	49.885483	24.63052	9.2083387	1	0	0	0	15	13.566921	0	0	0	211.74701	85.722168	0	4.7249999	0	14.83108	34.862103	50.935009	9.8596172	17.93635	0	132.13669	36.511589	69.408775	9.2405396	51.455067	0	55.345802	13.877824	11.391144	142.3707	25.388649	66.652031	85.260002	0.7687031	324.48166	441.45392	4.7449999	7.1291008	-193.83116	-1263.5425	-16.13863	-8.7588501	8.7588501	-1.62801	54.413513	27.819283	-5.8052802	29.370829	0.009604393	-8.2745256	0.26797366	4.0068035	2.2612567	-7.0609784	35.176109	6.7768917	-194.3578	-1253.3884	-26.80267	-8.7929201	8.7929201	-1.59624	1.3874552	9143.0693	5.1906767	7.1038303	-179.48228	-1240.2118	-46.383259	-8.8264904	8.8264904	-1.64344	605.1416	351.36993	253.77165	467.23065	137.91092	647.92615	467.19363	97.598259	180.73251	0.58064085	0.41935915	0.7721014	0.22789861	1.0707017	0.77204019	357.98389	1.0514746	0.015526532	5.3153601	1.4656053	0.66232318	322.73438
0	O=C(OC1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3CC(OC(=O)C)C2(O)C1)C	163.5	17	0.47058824	0.8888889	9	3.7293148	10.053938	3862	71	0	88	106.81739	1.213834	52	17	0.18681319	0	91	2	17	0.18681319	89	0	23.977184	21.896976	14.883154	13.371646	1	504.75198	36	0	31	0	0	0	0	5	0	0	39	26.465891	22.051678	16.814041	13.526346	0	0.3281796	6.2854023	200	1.5749919	2.5148537	-2.5148537	0.10314045	0.15323097	255.20058	18.34063	0	0	10.324173	29.416998	0	60.909191	119.84233	0	0	0	27.133842	12.775052	0.85082662	0.41326603	0.074743763	0.14917341	0.586734	0.074429639	454.29272	220.66042	39.908894	79.650063	313.28238	39.741173	2.516	-2.516	2.516	-2.516	0.10294118	0.15302067	0.85082662	0.41326603	0.074743763	0.14917341	0.586734	0.074429639	454.29272	220.66042	39.908894	79.650063	313.28238	39.741173	0.10294118	0.15302067	28.994083	10.873421	5.2800002	27.541712	10.313159	5.0026498	7.8900571	93.243233	62.594765	14.254105	3	0	0	1	29	27.133842	0	0	0	409.92087	34.424511	13.566921	6.6959	25.385227	15.490929	82.661507	0	26.464777	0	0	0	207.55246	233.2821	14.10208	69.724205	25.385227	26.464777	12.937299	0	207.55246	15.490929	233.2821	72.830002	0.67496556	533.94281	747.81891	7.902	4.8149076	-272.84146	-2845.7607	-308.2851	-10.46865	10.46865	0.86475003	113.52323	29.470091	-5.6159611	57.332668	0.00822799	0.25851929	0.63036937	14.225625	0.19964315	11.856249	62.948627	4.4938827	-273.76013	-2800.9678	-205.64862	-10.97997	10.97997	0.68610001	0.65198112	14110.995	5.2873712	4.5163317	-257.91373	-2818.5757	-296.92493	-10.76145	10.76145	0.76011002	830.60297	641.65942	188.94357	711.43524	119.16777	1614.415	475.38205	452.71582	1139.0331	0.77252239	0.22747761	0.85652858	0.14347139	1.9436663	0.57233363	570.7641	0.93036485	0.097101018	4.8651819	2.0877583	1.516041	542.53125
0	O=C1CC2CC(OC(=O)C)CCC2(C)C2CCC3(C)C(=O)CCC3C12	163.5	12	0.5	1	6	3.2486496	8.9981813	1360	51	0	55	70.529404	1.2823527	30	5	0.086206898	0	58	3	5	0.086206898	55	0	15.676599	14.043606	9.9872694	8.93507	1	346.46698	25	0	21	0	0	0	0	4	0	0	28	17.982763	14.275657	11.753692	9.2051439	0	0.43513325	5.8073549	146	1.5747851	1.6016941	-1.6016941	0.16188851	0.19484046	159.8465	9.1703148	16.917038	0	0	14.708499	0	52.207878	37.495354	0	0	0	40.700764	2.503756	0.82637388	0.39846414	0.12952933	0.17362614	0.60153586	0.04409682	275.63708	132.90776	43.204517	57.913017	200.64235	14.708499	1.599	-1.601	1.599	-1.601	0.16197623	0.19487821	0.82637388	0.39846414	0.12952933	0.17362614	0.60153586	0.04409682	275.63708	132.90776	43.204517	57.913017	200.64235	14.708499	0.16197623	0.19487821	18.367348	6.2696295	2.7493491	16.403063	5.5714917	2.434166	3.6555812	60.171791	37.586208	9.5046501	3	0	0	0	18	40.700764	0	0	0	231.98598	34.129295	0	3.7089	0	19.120686	89.055183	0	17.643185	0	0	0	150.94725	99.978043	9.2678003	82.58654	0	17.643185	6.4686494	0	150.94725	19.120686	99.978043	60.439999	0.7135964	333.55011	485.52234	2.6289999	3.2773039	-190.09532	-1610.2288	-151.32935	-9.3160601	9.3160601	0.54582	368.75128	201.59288	-3.7023134	93.422081	0.24458671	-3.38166	3.3062541	43.688759	0.13064715	26.978758	97.027992	2.2724841	-190.70915	-1561.7913	-114.49742	-9.8875904	9.8875904	0.090680003	0.54843247	5075.0083	3.8272555	2.3614013	-178.91063	-1583.1188	-153.63989	-9.5283499	9.5283499	0.42930001	565.94824	431.67413	134.27411	467.88196	98.066277	690.24695	214.97285	297.40002	475.27408	0.7627449	0.23725511	0.82672215	0.17327783	1.219629	0.37984544	356.76282	1.0027535	0.17754367	3.3166456	1.6037591	1.3974996	345.51562
0	S=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1occc1	163.5	11	0.45454547	0.83333331	6	3.2891271	8.7600517	1215	33	11	39	65.888931	1.6894598	16	6	0.14634146	11	41	3	6	0.14634146	27	0	13.352749	9.9032593	7.5847263	4.7969289	0	328.392	23	0	17	0	0	0	2	3	0	1	25	16.233841	11.405413	11.147867	6.5436769	0	0.45137304	5.643856	118	1.5889165	1.9592377	-1.9592377	0.14967379	0.23777953	32.662334	78.318573	64.492401	0	0	14.708499	0	45.466026	61.274521	0	0	0	13.840703	5.0075121	0.8937307	0.39772156	0.059689589	0.10626929	0.60227847	0.046579704	282.21387	125.58876	18.848215	33.556713	190.18181	14.708499	1.961	-1.9579999	1.961	-1.9579999	0.14941357	0.23799796	0.8937307	0.39772156	0.059689589	0.10626929	0.60227847	0.046579704	282.21387	125.58876	18.848215	33.556713	190.18181	14.708499	0.14941357	0.23799796	17.811199	8.3927336	4.5454545	13.820495	6.4317393	3.4506137	3.8647747	48.094688	24.741312	9.1431208	2	0	0	2	13	44.951431	0	0	11.365152	195.3015	48.040707	0	2.9497001	36.0215	8.0299854	34.862103	0	8.6343956	15.449669	0	143.40872	3.9819686	99.444305	8.9573402	44.36945	0	36.0215	18.558687	0	164.33498	8.0299854	78.518044	95.589996	0.77869129	315.77057	421.72296	2.408	3.7850721	-171.89372	-1208.9305	-8.3629503	-8.8656197	8.8656197	-0.68379998	43.593487	6.5799632	0.20384571	32.099888	0.026358884	-6.52038	0.24949165	2.3428497	1.8993999	2.2949369	31.896042	3.7043853	-173.77602	-1202.0702	-24.578011	-8.9912901	8.9912901	-0.59189999	0.59703207	4598.6997	3.7421503	4.7456765	-158.27747	-1183.3629	-14.55683	-8.8943501	8.8943501	-1.13528	573.0036	403.72098	169.28264	542.42566	30.577919	791.69684	331.45538	234.43834	460.24142	0.7045697	0.2954303	0.94663572	0.053364269	1.3816612	0.57845253	344.34207	1.0796264	0.1688467	3.1282701	2.0937109	1.2854362	304.17188
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NCc1ccccc1)C	163.5	13	0.46153846	0.85714287	7	3.4317417	9.3406868	1979	48	18	48	67.60054	1.4083445	20	6	0.11764706	18	51	3	7	0.13725491	30	0	15.5399	13.79001	9.1406565	7.5022707	0	368.436	28	0	24	0	0	0	2	2	0	0	31	19.509861	16.225405	13.664703	10.601755	0	0.39893496	5.9541965	148	1.4670007	1.9951426	-1.9951426	0.13411859	0.17961401	21.704248	105.50466	0	0	10.324173	12.949531	0	57.720928	134.80394	0	0	0	19.249496	7.7675405	0.86408806	0.59331721	0.073014177	0.13591191	0.40668282	0.062897734	319.7338	219.54192	27.017036	50.290741	150.48262	23.273705	1.997	-1.9960001	1.997	-1.9960001	0.1342013	0.17935872	0.86408806	0.59331721	0.073014177	0.13591191	0.40668282	0.062897734	319.7338	219.54192	27.017036	50.290741	150.48262	23.273705	0.1342013	0.17935872	21.240376	9.8712816	4.6944447	14.31095	6.5447931	3.0769691	3.3450787	59.37986	26.122141	11.086986	3	0	0	1	19	19.249496	0	0	0	277.6525	41.506702	13.566921	5.5615001	3.1243138	8.0155315	23.862217	25.385227	6.37115	19.971104	0	252.24802	0	57.279087	11.30388	23.862217	16.78553	28.509541	9.5567245	10.756924	265.44415	8.0155315	33.326015	52.900002	0.70493716	370.02454	522.65082	4.658	4.7153482	-190.81094	-1486.0852	53.21085	-8.8111496	8.8111496	-0.77520001	116.84484	9.5935907	1.3843045	70.755699	0.25308317	-3.5202806	2.0397167	6.7148609	0.41671094	27.487886	69.371399	5.0205283	-191.13029	-1480.0237	32.97858	-8.8662901	8.8662901	-0.82222998	0.53918588	7070.0562	4.380568	4.4299507	-176.13353	-1457.3569	26.55418	-8.73666	8.73666	-0.81661999	646.78442	375.63364	271.15079	586.79407	59.990353	750.14038	541.21698	104.48286	208.92342	0.58077103	0.419229	0.90724832	0.092751697	1.1597997	0.83678108	395.16739	0.99468082	0.097479708	4.1764193	2.1335611	1.3039508	370.40625
0	O=C1OC(OC(=O)C1=Cc1ccc(OC)c(OC)c1)(C)C	163.5	11	0.45454547	0.83333331	6	3.2278795	8.4831743	952	33	6	37	54.636642	1.476666	16	7	0.18421052	6	38	3	8	0.21052632	29	0	12.258891	9.8094015	6.264874	3.8153841	0	292.28699	21	0	15	0	0	0	0	6	0	0	22	15.620955	10.792529	9.8585033	4.9494896	0	0.46827638	5.4594316	108	1.9323037	1.944398	-1.944398	0.15535323	0.17760824	75.587631	42.653858	19.125578	1.1085443	0	0	29.416998	76.468605	12.254904	0	0	0	32.141354	5.0075121	0.77340436	0.42847985	0.12645777	0.22659564	0.57152015	0.10013787	227.19913	125.87238	37.148865	66.565865	167.89261	29.416998	1.942	-1.9450001	1.942	-1.9450001	0.15550978	0.17737789	0.77340436	0.42847985	0.12645777	0.22659564	0.57152015	0.10013787	227.19913	125.87238	37.148865	66.565865	167.89261	29.416998	0.15550978	0.17737789	17.355371	7.0507812	4.260355	13.483584	5.4034629	3.2307999	3.4694307	41.880688	27.071312	7.4665856	2	0	0	0	11	27.133842	0	0	0	198.89336	56.34906	0	1.9233	21.999775	15.490929	69.724205	0	3.185575	73.953308	0	52.929554	17.643185	77.138885	7.3786001	69.724205	21.999775	0	16.858006	0	52.929554	33.134113	137.41977	71.059998	0.78164566	293.76498	373.93796	3.00774	2.7445731	-176.14883	-1135.3651	-187.26794	-9.2260599	9.2260599	-1.08483	79.594124	20.432602	-3.478251	36.986191	0.04457682	-5.3722906	0.71285892	2.3844819	0.40250912	19.033413	40.464443	2.4747934	-176.77254	-1124.4315	-195.09787	-9.1788797	9.1788797	-1.04103	0.19074081	3779.5112	3.5959454	2.3928032	-164.1329	-1116.3239	-196.66234	-9.3180103	9.3180103	-1.10964	516.48352	356.10373	160.37979	404.92896	111.55457	691.55347	311.93869	195.72395	379.61478	0.68947744	0.31052256	0.78401136	0.21598862	1.3389652	0.60396641	306.82449	1.0910684	0.062398423	3.6519785	1.6464241	0.91225237	267.89062
0	ClCCN(CCCl)c1ccc(cc1)C=C1SC(=S)N(CN2CCOCC2)C1=O	163.5	16	0.5	1	8	3.7691238	9.2895536	2351	41	6	51	93.786255	1.8389462	23	8	0.1509434	6	53	3	9	0.16981132	44	0	18.626127	11.750712	11.439064	4.6487174	1	460.44998	28	0	19	2	0	0	3	2	0	2	30	19.93251	12.786246	13.617723	5.7828231	0	0.38983503	5.9068904	140	1.4430672	2.0733824	-2.0733824	0.12842728	0.18194473	143.3302	98.689774	31.384512	0	0	12.949531	0	38.973251	44.270424	59.163895	0	0	13.566921	2.503756	0.93476146	0.35626519	0.0361275	0.065238543	0.64373481	0.029111043	415.81204	158.47824	16.070677	29.020208	286.354	12.949531	2.0680001	-2.073	2.0680001	-2.073	0.12862669	0.18186204	0.93476146	0.35626519	0.0361275	0.065238543	0.64373481	0.029111043	415.81204	158.47824	16.070677	29.020208	286.354	12.949531	0.12862669	0.18186204	22.68	11.4075	6.25	23.414278	11.791013	6.4656458	9.85993	63.84024	38.217762	11.99977	4	0	0	0	19	47.455189	0	0	0	350.70502	30.300756	0	3.0055001	3.1243138	11.507411	34.862103	171.98845	3.185575	1.5507339	0	70.572739	17.643185	158.46561	12.2368	34.862103	6.2486277	3.1243138	4.7363091	2.7567475	70.572739	194.89043	155.70886	68.110001	0.84153867	444.83224	547.15253	3.142	5.0513377	-223.14029	-1692.8455	1.18959	-8.4457102	8.4457102	-1.26717	83.643005	23.958019	2.8601611	52.479221	0.087821029	-4.0842905	1.5939538	4.9239702	1.0929327	0.60001886	49.619061	4.8875661	-224.90472	-1680.3101	-11.23159	-8.8614998	8.8614998	-1.07864	0.58203691	11320.782	4.9584622	5.6336055	-203.10733	-1654.6359	0.0064	-8.5317698	8.5317698	-1.7492501	714.72418	466.90622	247.81793	681.10687	33.617294	965.56207	513.72656	219.08829	451.83551	0.65326774	0.34673229	0.95296466	0.04703534	1.3509576	0.71877599	450.06946	1.147673	0.047583342	4.4481339	2.0615811	0.97029847	401.20312
0	O=C(NCCC=1N=CNC=1)CCC1=NC=NC1	163.5	11	0.45454547	0.83333331	6	3.3394322	7.8128328	654	15	0	31	50.613728	1.6327009	14	7	0.21875	0	32	5	7	0.21875	27	0	9.4646873	6.7675848	5.565002	2.7028887	1	232.267	17	0	11	0	0	0	5	1	0	0	18	11.924439	7.388905	8.3433371	3.0412414	0	0.54234898	5.1699252	80	1.4685639	1.7525566	-1.7525566	0.12628686	0.20850392	78.117142	63.971325	29.767698	17.238026	12.949531	0	0	8.701313	0	0	0	11.365152	19.249496	0.27378201	0.81857663	0.16384214	0.12783176	0.18142338	0.83615786	0.053591628	197.7955	39.589745	30.888432	43.837963	202.04372	12.949531	1.734	-1.734	1.734	-1.734	0.12745099	0.20530565	0.81857663	0.16384214	0.12783176	0.18142338	0.83615786	0.053591628	197.7955	39.589745	30.888432	43.837963	202.04372	12.949531	0.12745099	0.20530565	13.432098	7.4380164	5.0176001	9.7958565	5.3073072	3.5181646	3.0582128	34.997101	22.202898	6.3281507	5	0	0	1	8	36.297226	0	0	5.6825762	157.90504	26.348633	0	0.40048999	18.01075	10.772279	57.433277	36.879158	0	67.14212	18.439579	0	56.605217	0	6.7881699	23.862217	67.14212	18.01075	0	18.439579	56.605217	47.651436	33.57106	66.18	0.75000334	241.63347	311.03195	-1.602	4.5587363	-128.03362	-730.07483	100.64881	-10.50253	9.6259298	-5.91751	38.845287	34.209427	-2.3262811	6.531888	0.045187108	-2.0225759	-1.177392	2.1433969	1.5106074	-2.907222	8.8581696	4.361311	-128.38333	-727.94696	58.573231	-10.66134	9.6911297	-5.9356399	0.63026732	3948.2939	4.1229777	4.1872807	-113.6766	-708.71918	63.81028	-10.0964	9.81919	-6.2031398	475.45715	372.03885	103.4183	373.74185	101.71532	610.88782	170.22653	268.62054	440.66129	0.78248662	0.2175134	0.78606838	0.21393162	1.284843	0.35802704	267.84415	1.0139204	0.040966969	3.8311353	1.1826286	0.77543318	229.07812
0	O=C1CCC23CCC4C(CCC5(C)C4CCC5C(C)CCCC(C)C)C3(C)C12	164	14	0.5	1	7	3.5215437	9.3012276	1995	54	0	72	75.63765	1.0505229	44	10	0.13157895	0	76	1	10	0.13157895	75	0	19.227875	18.819626	12.781929	12.577805	0	384.64798	28	0	27	0	0	0	0	1	0	0	32	19.896976	18.896976	13.254508	12.677158	0	0.40790597	6	170	1.3108256	1.3528053	-1.3528053	0.10165629	0.21960068	196.3783	0	8.458519	0	0	0	0	60.909191	119.84233	0	0	0	13.566921	0	0.96601093	0.48682421	0.033989083	0.033989083	0.51317579	0	385.58835	194.31844	13.566921	13.566921	204.83682	0	1.357	-1.354	1.357	-1.354	0.10169491	0.21935007	0.96601093	0.48682421	0.033989083	0.033989083	0.51317579	0	385.58835	194.31844	13.566921	13.566921	204.83682	0	0.10169491	0.21935007	19.933594	6.4976859	2.3951247	19.284231	6.2780643	2.3120894	4.3238444	77.660889	49.059109	11.579782	1	0	0	0	26	13.566921	0	0	0	336.39548	8.458519	0	7.2866998	0	5.6876111	23.862217	0	30.875572	0	0	0	207.55246	166.63008	11.5893	23.862217	0	30.875572	0	0	207.55246	5.6876111	166.63008	17.07	0.63559031	399.15527	605.18231	7.3439999	3.3136592	-190.0995	-1889.7136	-49.999378	-9.3842001	9.3842001	0.77306002	134.72899	61.172359	-0.90024543	48.148605	0.012693822	-2.0954673	-0.66835397	14.61517	0.058560573	11.448507	49.048851	2.5552728	-190.67184	-1860.5765	7.5106602	-9.72754	9.72754	0.50077999	0.58340925	7240.6211	4.3386655	3.1046681	-180.92714	-1874.533	-56.28244	-9.6859198	9.6859198	0.68954998	675.06689	518.32721	156.73967	636.81018	38.256699	703.37	212.22551	361.58755	491.1445	0.76781607	0.2321839	0.94332904	0.056670975	1.0419264	0.31437701	454.94867	0.87082922	0.1174557	3.8763597	2.0423353	1.3284986	441.70312
0	CC12C3CC(C(=C(c4ccccc4)c4ccccc4)C31c1ccccc1)C2(C)C	164	10	0.5	1	5	3.0492203	9.4941034	1842	55	18	57	56.987343	0.99977797	28	6	0.096774191	18	62	1	7	0.11290322	43	0	17.522062	17.522062	10.953248	10.953248	0	376.543	29	0	29	0	0	0	0	0	0	0	34	19.85516	19.85516	14.042695	14.042695	0	0.40518862	6.0874629	178	1.421643	1.2906095	-1.2906095	0.048319738	0.047838651	55.45002	63.980789	0	0	0	0	0	19.744011	240.06659	0	0	0	0	0	1	0.68507975	0	0	0.31492028	0	379.24142	259.81061	0	0	119.43081	0	1.294	-1.29	1.294	-1.29	0.047913447	0.048062015	1	0.68507975	0	0	0.31492028	0	379.24142	259.81061	0	0	119.43081	0	0.047913447	0.048062015	19.66782	6.7477684	2.236295	14.733758	4.9990559	1.6431975	2.5398233	69.710205	30.609797	11.939324	0	0	0	0	29	0	0	0	0	356.62103	0	0	6.93959	0	0	0	3.185575	18.378317	3.185575	0	264.64777	18.868406	99.978043	11.9449	0	0	12.007167	12.7423	0	283.51617	0	99.978043	0	0.64926946	379.24142	579.94873	10.0849	0.88989496	-177.42509	-1694.8488	216.53502	-6.3712902	6.3712902	-1.1875	357.68829	217.01799	0.007715288	64.596176	0.39336017	-0.63097543	-34.762585	89.791908	0.30845159	22.365547	64.245636	0.13099618	-177.81119	-1631.2478	129.63713	-9.0453196	9.0453196	0.14789	0.079146512	4867.1436	3.5952556	0.84181529	-167.44351	-1673.6387	196.79202	-6.5384302	6.5384302	-1.41863	622.43311	395.3884	227.04472	622.43311	0	511.63257	292.8877	168.34366	218.74489	0.6352303	0.36476967	1	0	0.82198805	0.47055289	427.21069	0.90983319	0.26177558	2.7814298	2.5108433	1.4230911	413.85938
0	ON=C1CCC2CCC1(C)C2(C)C	164	5	0.40000001	0.66666669	3	2.110914	7.152936	202	26	0	32	41.23563	1.2886134	19	4	0.12121212	0	33	1	5	0.15151516	32	0	8.8002043	7.9057775	5.2358851	4.8122783	1	181.27899	13	0	11	0	0	0	1	1	0	0	14	9.6902342	7.9831276	6.0210037	4.9056487	0	0.64772749	4.8073549	74	2.3345473	0.78399605	-0.78399605	0.31455725	0.33924931	76.776947	6.6995511	0	0	10.324173	0	0	34.805252	56.243034	10.885262	0	0	11.166143	0	0.89613205	0.54663843	0.053968698	0.10386795	0.45336157	0.04989925	185.41005	113.09969	11.166143	21.490316	93.800674	10.324173	0.78799999	-0.78399998	0.78799999	-0.78399998	0.31345177	0.3392857	0.89613205	0.54663843	0.053968698	0.10386795	0.45336157	0.04989925	185.41005	113.09969	11.166143	21.490316	93.800674	10.324173	0.31345177	0.3392857	9.5510206	2.7448015	1.0380623	8.8699131	2.5321984	0.95229501	1.7277216	33.931068	20.770933	5.2718053	2	0	0	1	10	10.885262	0	0	0	153.66786	6.6995511	16.965525	3.0529001	0	2.7567475	25.604103	0	4.4107962	19.399862	0	0	75.473625	99.978043	5.3909798	0	19.399862	30.014898	0	0	75.473625	2.7567475	99.978043	32.59	0.66727918	206.90036	271.66888	2.5880001	0.67877018	-95.245056	-594.03235	-10.87646	-9.2725801	9.2725801	1.19112	379.3345	210.44051	-0.2687245	82.495621	0.12355137	-1.4780271	-1.8526996	67.610046	0.062765814	20.768557	82.714127	1.3175951	-95.388657	-585.47766	100.6465	-6.0574498	6.0574498	-2.43625	0.17343232	942.81696	2.2805519	1.0335304	-88.946709	-580.83185	-8.3686304	-9.3919697	9.3919697	0.82990998	370.19653	272.2677	97.928825	318.89566	51.300858	214.54695	76.776199	174.33888	137.77075	0.73546803	0.264532	0.86142266	0.13857736	0.57954878	0.20739308	213.3923	0.92012495	0.48235375	1.8084096	1.5458584	1.2559711	197.01562
0	Cl.Oc1cccc(c1)CNCCc1ccc(O)c(O)c1	164	12	1	0	0	3.4141634	8.1399612	862	24	12	38	61.004349	1.6053776	18	8	0.21052632	12	38	0	8	0.21052632	26	0	11.729157	8.6627722	6.1444349	4.7665076	0	295.76599	20	0	15	1	0	0	1	3	0	0	20	13.664926	9.957819	9.1478672	6.4158163	0	0.4689956	5.321928	92	0.0000000931	1.9081559	-1.9081559	0.11394334	0.18857124	51.976967	38.316223	33.509415	0	30.972517	0	0	62.138008	36.764713	36.07946	0	0	0	23.439512	0.82626891	0.50582153	0.074839562	0.1737311	0.49417847	0.098891549	258.78479	158.42169	23.439512	54.412029	154.77512	30.972517	1.906	-1.908	1.906	-1.908	0.113851	0.18867925	0.82626891	0.50582153	0.074839562	0.1737311	0.49417847	0.098891549	258.78479	158.42169	23.439512	54.412029	154.77512	30.972517	0.113851	0.18867925	18.049999	9.1065092	6.1199999	15.129111	7.5573263	5.0420122	5.7167816	44.088272	20.757727	8.2001343	4	0	0	4	13	0	0	0	0	212.65273	25.375559	46.383339	3.2040701	94.166428	0	0	18.439579	6.37115	18.868406	0	123.50229	0	86.671356	8.0459099	0	76.155678	18.01075	22.101435	0	160.81027	18.439579	52.501492	72.720001	0.76290458	313.19681	387.68414	3.8050001	4.2556539	-160.92674	-948.09186	-116.73301	-9.0055704	9.0055704	-0.00664	42.813667	3.0834498	0.87014878	38.099407	0.00717614	-4.3473892	0.20499417	5.6101933	2.7474856	-4.1915517	37.229256	3.8367331	-160.52104	-933.99304	-112.359	-8.7842999	8.7842999	-0.11563	0.87170357	7819.2949	5.1417346	3.841907	-148.09808	-927.36774	-112.97485	-9.0389099	9.0389099	-0.05398	585.69733	326.37766	254.9357	467.94638	117.75097	622.07581	486.41733	71.441948	135.65848	0.55724627	0.43526867	0.79895592	0.20104405	1.0621114	0.83049262	339.97949	1.0495133	0.034238551	4.4845443	1.449774	0.82980496	281.8125
0	s1cccc1C(=O)C=1SC(=N)N(N=1)c1ccc(OC)cc1	164	12	0.5	1	6	3.3107553	8.4681005	976	30	11	32	59.888397	1.8715124	11	5	0.14705883	11	34	3	6	0.17647059	20	0	12.701865	8.0414515	7.7582502	3.2767091	0	317.39301	21	0	14	0	0	0	3	2	0	2	23	14.819627	9.4138489	10.185872	4.7079082	0	0.48250595	5.523562	110	1.5392966	1.6957318	-1.6957318	0.12333737	0.20516849	29.263042	53.546543	0	50.221867	8.458519	0	0	72.964836	24.509808	14.230966	9.4210396	0	25.763725	2.503756	0.87374353	0.5135864	0.097177811	0.12625647	0.48641357	0.029078659	254.15811	149.39413	28.267481	36.726002	141.48997	8.458519	1.6950001	-1.697	1.6950001	-1.697	0.12330384	0.20506777	0.87374353	0.5135864	0.097177811	0.12625647	0.48641357	0.029078659	254.15811	149.39413	28.267481	36.726002	141.48997	8.458519	0.12330384	0.20506777	15.879017	7.0507812	3.5045972	12.27725	5.3760047	2.6436133	3.1429787	42.678722	21.439278	8.5364246	3	0	0	1	11	22.987961	0	0	0	191.99979	47.962582	17.742489	3.2130699	14.001679	7.5025969	0	0	25.220617	52.046875	0	153.34708	0	71.497406	8.6876202	23.862217	27.662895	34.673759	6.6018295	2.7567475	121.67512	7.5025969	98.881096	65.75	0.8448208	290.88409	375.69269	4.2129998	4.7996173	-155.69844	-975.30408	78.182549	-8.6069202	8.6069202	-0.85825002	61.382236	26.504065	-1.3886522	25.285439	0.080396391	-2.8087792	-1.4171259	3.266654	0.173188	7.6628056	26.674091	3.4808421	-158.96638	-976.92596	41.49255	-8.9263296	8.9263296	-0.86783999	0.83200496	4773.4189	3.8780742	4.0024261	-141.82205	-945.73846	73.300697	-8.78689	8.78689	-1.06699	534.98413	290.92157	244.06258	457.31952	77.664619	493.11206	414.17419	46.858997	78.937874	0.54379475	0.45620525	0.85482818	0.14517182	0.92173213	0.77418029	304.99896	1.152127	0.078727163	4.0831404	1.4719772	1.1456623	275.48438
0	O=C(NCCc1ccc(OCc2ccccc2)c(OC)c1)C=Cc1ccc(OCc2ccccc2)c(OC)c1	164	25	0.47999999	0.92307693	13	4.3974853	10.222954	6838	55	24	72	99.694946	1.384652	33	16	0.21333334	24	75	2	17	0.22666667	49	0	22.261974	19.720732	12.786799	9.7687788	0	523.62897	39	0	33	0	0	0	1	5	0	0	42	27.288036	22.752502	19.139692	13.606888	0	0.30819827	6.3923173	192	1.057516	2.9617841	-2.9617841	0.082684502	0.11889875	92.504089	149.33339	33.834076	8.6190128	12.949531	0	0	78.80999	147.05885	0	0	0	13.566921	10.151916	0.93294346	0.45642829	0.043375332	0.067056522	0.54357171	0.023681188	510.15942	249.58768	23.718836	36.668365	297.24011	12.949531	2.9630001	-2.9579999	2.9630001	-2.9579999	0.082686469	0.11899932	0.93294346	0.45642829	0.043375332	0.067056522	0.54357171	0.023681188	510.15942	249.58768	23.718836	36.668365	297.24011	12.949531	0.082686469	0.11899932	31.925171	17.840193	10.970818	23.583958	13.066815	7.9862037	7.9017234	85.194168	45.35783	15.529885	1	0	0	1	28	13.566921	0	0	5.6825762	444.92886	56.798634	0	6.7666702	62.010303	5.2587838	23.862217	18.439579	12.7423	89.636139	0	299.93414	17.643185	62.826229	15.36937	23.862217	43.99955	18.01075	33.716011	0	360.65506	41.341545	70.767738	66.019997	0.70016611	546.82776	747.86395	6.6984801	3.0089021	-281.24091	-2294.052	-63.63295	-8.5020704	8.5020704	-0.36596999	135.91037	28.258381	3.0543811	91.520195	0.06964796	-8.736886	1.6568322	7.4697943	0.43155631	6.9355273	88.465813	2.6349103	-281.91666	-2275.9626	-67.241997	-8.5007	8.5007	-0.41387001	0.41633272	35439.656	8.2268372	2.7633786	-262.17526	-2261.8254	-60.889198	-8.6618099	8.6618099	-0.47988999	949.98505	632.18103	317.80405	895.55536	54.429699	1873.1523	940.06433	314.37698	933.08801	0.66546416	0.33453584	0.94270468	0.057295322	1.9717703	0.98955697	592.63721	0.98585755	0.017164582	8.3516626	1.4033287	1.094182	531.14062
0	O=[N+]([O-])c1ccccc1C(O)=C(c1ccccc1)C(=NO)c1ccccc1	164	10	0.5	1	5	3.135865	9.2796621	1680	44	18	43	67.090721	1.5602493	16	7	0.15555556	18	45	3	9	0.2	24	0	14.188254	11.582904	8.1346865	6.8987174	0	360.36899	27	0	21	0	0	0	2	4	0	0	29	19.225405	13.940947	13.130229	9.9494896	0	0.40063059	5.8579812	136	1.8321995	2.0307646	-2.0307646	0.13820761	0.17645849	16.671984	74.4105	6.6995511	0	20.648346	6.6995511	0	14.463444	147.05885	10.885262	0	0	45.097191	7.7675405	0.77108413	0.64289629	0.15086871	0.22891587	0.35710371	0.078047156	270.18958	225.27228	52.864731	80.212631	125.12993	27.347897	2.0320001	-2.029	2.0320001	-2.029	0.1382874	0.17644159	0.77108413	0.64289629	0.15086871	0.22891587	0.35710371	0.078047156	270.18958	225.27228	52.864731	80.212631	125.12993	27.347897	0.1382874	0.17644159	21.702734	10.683761	5.3314347	14.635076	7.0853419	3.492008	3.8405375	53.03669	18.747313	10.211968	3	0	0	2	19	10.885262	0	0	0	234.18112	55.78867	30.532444	4.8996	0	9.8423634	25.604103	76.320236	9.5567245	19.399862	0	255.43358	0	2.7567475	10.4589	7.0856161	19.399862	101.92434	9.5567245	11.185751	247.00458	2.7567475	0	98.639999	0.75791878	350.40222	475.4718	5.7859998	5.1719756	-199.3766	-1544.1974	65.517097	-8.7983503	8.7983503	-1.156	107.14337	8.1604424	-1.3064502	62.935524	0.03732219	-6.7720232	2.6512997	6.25597	2.5454006	27.10281	64.241974	5.5107069	-199.77011	-1524.9109	62.219101	-8.8774996	8.8774996	-1.08139	1.1930943	4165.5444	3.399869	4.69315	-183.30302	-1515.0311	55.74086	-9.0152302	9.0152302	-1.26071	560.18085	309.6416	250.53925	442.20624	117.9746	629.19171	508.34412	59.102364	120.84762	0.55275291	0.44724706	0.78939909	0.21060091	1.123194	0.90746433	366.19403	1.0690963	0.28249222	2.8868535	1.9668565	1.5343624	337.07812
0	O=C(CNc1cccc(NCC(=O)c2ccccc2)c1)c1ccccc1	164	16	0.5	1	8	3.7692685	9.0682869	2025	35	18	46	65.537796	1.4247346	20	8	0.16666667	18	48	2	8	0.16666667	28	0	14.313614	12.497117	8.4651966	6.8498411	0	344.414	26	0	22	0	0	0	2	2	0	0	28	18.192024	14.77781	12.720346	9.7491493	0	0.41210872	5.8073549	128	1.3292947	1.8876156	-1.8876156	0.093838044	0.15399289	17.816181	103.1616	17.238026	16.917038	0	0	0	36.764713	134.80394	0	0	0	27.407623	0	0.92260116	0.5619067	0.077398807	0.077398807	0.43809333	0	326.70151	198.97627	27.407623	27.407623	155.13284	0	1.887	-1.8890001	1.887	-1.8890001	0.09379968	0.15404977	0.92260116	0.5619067	0.077398807	0.077398807	0.43809333	0	326.70151	198.97627	27.407623	27.407623	155.13284	0	0.09379968	0.15404977	20.727041	11.111111	6.8429751	14.313777	7.5494833	4.5956011	4.1562161	55.859859	25.10014	10.441936	2	0	0	2	18	27.133842	0	0	11.365152	266.33502	30.316141	0	4.2761998	0	47.396725	0	36.879158	54.095581	0	0	247.00458	0	5.513495	10.49664	47.724434	0	0	6.37115	41.534996	247.00458	48.254379	0	58.200001	0.70078862	354.10913	491.46628	3.9230001	3.1973686	-179.74333	-1235.2703	24.924391	-7.8884702	7.8884702	-0.54929	93.019447	16.89916	2.6182435	62.727757	0.000502969	-3.6961989	1.5126873	4.9378896	0.47034606	6.9414482	60.109512	3.9530981	-180.03139	-1225.8673	35.878551	-8.3079395	8.3079395	-0.56335002	1.0777688	11492.655	5.776567	4.3618598	-165.86534	-1210.5959	15.25813	-8.3185902	8.3185902	-0.56575	657.24927	367.11075	290.13849	605.2608	51.98843	692.73798	548.07159	76.972282	144.66641	0.55855638	0.44144362	0.92089999	0.079100028	1.0539958	0.83388698	385.75967	0.93945765	0.002124215	5.8806963	1.5117576	0.27103665	366.60938
0	FC(F)(F)C(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C(F)(F)F)C(F)(F)F	164	10	0.5	1	5	3.1997881	9.3648281	1833	55	6	32	69.052399	2.1578875	4	8	0.25	6	32	3	8	0.25	23	0	12.5694	5.7320509	6.3205085	2.7380338	0	429.151	28	0	11	0	9	0	3	5	0	0	28	22.292528	6.4307213	12.374916	3.5050015	0	0.37123233	5.8073549	148	3.3021641	3.168833	-3.168833	0.13284481	0.10084417	12.254904	33.107128	6.6995511	8.6190128	0	19.649082	33.836056	12.254904	0	0	107.17772	0	81.429016	0.13689101	0.57148999	0.63775802	0.25880444	0.42851001	0.36224201	0.1697056	180.11322	200.99854	81.56591	135.05104	114.16574	53.485138	3.168	-3.1689999	3.168	-3.1689999	0.13289142	0.10097823	0.57148999	0.63775802	0.25880444	0.42851001	0.36224201	0.1697056	180.11322	200.99854	81.56591	135.05104	114.16574	53.485138	0.13289142	0.10097823	26.035715	8.6257086	5.0237813	20.024519	6.5652618	3.7953954	4.6952219	34.35017	19.329828	6.5244594	1	0	0	1	18	13.566921	0	0	5.6825762	189.79578	100.91028	0	4.1148	0	60.719315	23.862217	101.87002	0	0	0	52.929554	0	142.91125	6.89785	38.033447	134.64102	125.14856	0	26.280993	52.929554	5.2587838	0	120.74	1.2454824	315.16428	344.56607	3.0522799	5.6986217	-348.9584	-2171.2842	-432.45529	-10.95921	10.95921	-2.21223	64.667557	14.177859	-23.03368	19.658064	0.51390201	-15.139119	1.3976977	3.0220406	2.7395382	25.897989	42.691746	5.4103231	-346.98544	-2143.2107	-364.82513	-11.0547	11.0547	-2.4284301	1.3348906	5859.5303	3.6951013	5.6845298	-315.65378	-2080.7163	-474.82687	-10.94487	10.94487	-2.3031099	478.23184	108.5659	369.66595	306.89331	171.33855	343.9368	1171.4713	261.10004	827.53461	0.22701521	0.7729848	0.64172494	0.35827506	0.71918422	2.4495888	293.94427	1.6380786	0.079421207	3.1925979	1.4793472	0.89973056	261.98438
0	O=C(NNc1ccccc1)C1CCCCC1	164	10	0.5	1	5	3.0992393	7.6620827	496	19	6	34	47.809372	1.406158	18	4	0.11428571	6	35	1	4	0.11428571	28	0	9.4078836	7.9996357	5.9699793	5.0158553	1	218.29999	16	0	13	0	0	0	2	1	0	0	17	11.217332	8.8031187	7.8601732	5.9663267	0	0.56510133	5.0874629	76	1.6401441	1.2683722	-1.2683722	0.18786152	0.22572991	53.618797	21.326929	0	17.238026	12.949531	0	0	41.912434	62.868652	0	0	3.8753545	17.442276	0	0.85180616	0.54533422	0.092191525	0.14819385	0.45466581	0.05600233	196.96484	126.09872	21.317631	34.267162	105.13329	12.949531	1.271	-1.268	1.271	-1.268	0.18725413	0.22555205	0.85180616	0.54533422	0.092191525	0.14819385	0.45466581	0.05600233	196.96484	126.09872	21.317631	34.267162	105.13329	12.949531	0.18725413	0.22555205	12.456747	6.6666665	4.0767999	10.003442	5.2689695	3.1836202	3.2942393	37.884274	20.635727	6.5300727	1	0	0	2	11	13.566921	0	0	18.842079	160.29349	19.649082	0	2.71	17.888229	23.147013	23.862217	0	4.4107962	0	0	88.215919	94.342026	2.7567475	6.47824	23.862217	0	22.299025	0	20.644976	182.55795	5.2587838	0	41.130001	0.68449956	231.23199	318.91913	2.7709999	2.8441713	-114.75526	-707.88806	-6.1311898	-8.6222	8.6222	0.30926001	45.399014	11.720757	1.234569	30.144703	0.030328346	-2.1571014	-0.38274941	2.9207175	1.7004691	0.9652552	28.910135	2.5583725	-115.05183	-701.7157	3.78789	-8.7823	8.7823	0.13494	0.50864583	2837.5164	3.6053076	2.7407038	-105.61301	-690.84711	-4.7480302	-8.6005201	8.6005201	0.16366	467.08081	316.51151	150.56929	427.00424	40.076546	402.28613	190.92186	165.94221	211.36427	0.67763758	0.32236239	0.91419786	0.085802168	0.8612774	0.40875554	262.02625	0.94598144	0.0569073	3.6879468	1.2706409	0.87976897	230.76562
0	FC(F)(F)c1[nH0][nH0]2c([nH0]1)NC(c1ccc(N(C)C)cc1)C(C#N)=C2N	164	12	0.5	1	6	3.3557882	8.9962015	1472	43	11	39	69.817986	1.7902048	14	7	0.17073171	11	41	1	7	0.17073171	28	1	13.334063	8.8867512	7.2026892	3.1487174	0	349.32001	25	0	15	0	3	0	7	0	0	0	27	18.353006	10.076985	11.718564	4.3299165	0	0.42433795	5.7548876	136	1.6960551	2.2511051	-2.2511051	0.20171	0.12696916	32.291866	46.980938	37.0476	0	15.681574	11.190562	9.0455017	73.195724	24.509808	9.4210396	59.150974	0.13689101	6.6511192	0	0.86872065	0.5320124	0.020866694	0.13127936	0.46798757	0.11041267	282.59796	173.06555	6.7880106	42.70565	152.23804	35.917641	2.247	-2.2479999	2.247	-2.2479999	0.20204717	0.12722419	0.86872065	0.5320124	0.020866694	0.13127936	0.46798757	0.11041267	282.59796	173.06555	6.7880106	42.70565	152.23804	35.917641	0.20204717	0.12722419	19.753086	7.5526471	3.9835391	14.332836	5.4010067	2.8176634	3.0964696	45.106102	24.853897	8.3398991	3	0	0	2	14	32.846104	0	0	23.425066	207.22044	44.762249	0	2.587584	36.0215	53.235859	0	47.661102	5.513495	68.97995	7.7595162	72.900658	3.9819686	49.536179	8.5401096	0	111.1648	10.88383	29.282785	57.891697	70.572739	0	65.794373	95.790001	0.85133064	325.30359	410.32236	0.94775999	5.0264597	-217.41635	-1403.2225	30.083151	-8.43262	8.43262	-0.88347	64.357857	18.782396	0.96373856	38.967281	0.009768063	-5.391396	-0.41826898	5.812037	0.97593743	1.2046421	38.00354	5.391715	-216.92163	-1402.1713	-13.56187	-8.7478504	8.7478504	-1.1430399	0.40778998	6209.7012	4.2162237	4.8322921	-192.87119	-1357.6383	-19.804911	-8.7895298	8.7895298	-1.43993	567.82135	285.28564	282.53568	532.30774	35.513618	641.03687	635.1402	2.7499731	5.8966537	0.5024215	0.4975785	0.93745637	0.062543653	1.1289412	1.1185564	338.14252	1.1711708	0.092760362	3.8680868	1.6882526	1.1780872	298.26562
0	s1cc([nH0]c1C(C#N)=Cc1c[nH0]ccc1)c1ccccc1	164	12	0.5	1	6	3.33003	8.4725895	1001	28	17	32	47.704498	1.4907656	11	4	0.11764706	17	34	1	5	0.14705883	15	1	11.917238	9.350853	7.2774234	4.7707257	0	289.362	21	0	17	0	0	0	3	0	0	1	23	14.493353	11.372033	10.364505	6.932653	0	0.48250595	5.523562	106	1.4855342	1.2215872	-1.2215872	0.14721887	0.21502711	42.167442	55.827335	20.299505	19.760618	0	0	0	28.926888	87.760391	0	17.742489	0	11.365152	0	0.9599607	0.51363397	0.040039312	0.040039312	0.486366	0	272.48468	145.79492	11.365152	11.365152	138.0549	0	1.222	-1.224	1.222	-1.224	0.14729951	0.21486928	0.9599607	0.51363397	0.040039312	0.040039312	0.486366	0	272.48468	145.79492	11.365152	11.365152	138.0549	0	0.14729951	0.21486928	15.879017	8.0222225	4.260355	10.620173	5.2466817	2.7385659	2.6533649	43.454723	17.605276	8.7284088	3	0	0	0	16	29.107641	0	0	0	231.53726	15.375164	0	4.2692838	0	33.57106	0	47.661102	4.115149	0	0	182.87491	17.643185	31.277687	8.5270996	0	64.630417	0	20.716896	9.1278973	173.74701	17.643185	31.277687	49.57	0.74485773	283.84982	388.47955	3.2509999	2.8005023	-136.16617	-861.67365	150.33546	-8.8752804	8.8752804	-1.12059	53.999516	5.1851792	-0.12216034	39.066029	0.019312855	-1.7638394	0.33262706	3.7543559	0.15379579	5.6420121	39.188187	2.9054098	-137.71489	-859.18182	133.9893	-8.9821596	8.9821596	-1.13221	0.55927861	4700.9775	4.0306339	3.2647483	-123.70793	-837.5929	153.09911	-9.1982002	9.1982002	-1.45818	539.72968	318.7132	221.01648	516.55933	23.170366	389.46753	270.52417	97.696732	118.94337	0.59050524	0.40949476	0.95707041	0.042929575	0.72159743	0.5012216	306.1492	1.0237241	0.021622596	4.1392913	1.6707286	0.60866719	282.65625
0	s1cccc1C(=O)C1=NOC2C(=O)N(C(=O)C12)c1cccc([N+](=O)[O-])c1	164	12	0.5	1	6	3.3610539	9.1166	1604	44	11	35	66.730919	1.9065976	9	4	0.10526316	11	38	5	4	0.10526316	22	0	13.712028	8.6961527	8.3093786	4.4760675	0	371.32898	26	0	16	0	0	0	3	6	0	1	29	18.421921	10.1459	12.486071	6.0412416	0	0.42228913	5.8579812	144	1.4819205	2.3243358	-2.3243358	0.1174949	0.12315247	33.040581	40.585289	6.6995511	33.124065	12.949531	19.649082	0	16.439505	36.764713	25.116228	0	5.9023595	74.631813	0	0.62895447	0.52100098	0.26413071	0.3710455	0.47899902	0.1069148	191.76993	158.85461	80.534172	113.13278	146.0481	32.598614	2.326	-2.323	2.326	-2.323	0.11736888	0.12311666	0.62895447	0.52100098	0.26413071	0.3710455	0.47899902	0.1069148	191.76993	158.85461	80.534172	113.13278	146.0481	32.598614	0.11736888	0.12311666	19.322235	7.7879934	3.4464099	14.164708	5.6327362	2.4686704	3.0686946	45.173138	20.144863	8.9700613	4	0	0	0	12	51.586025	0	0	0	151.27583	94.289642	0	1.7834001	3.1243138	26.047543	65.411842	50.935009	29.631414	19.399862	0	121.67512	0	36.791183	9.0036898	89.891029	19.399862	58.470116	7.8270507	5.513495	121.67512	18.961926	31.277687	121.86	0.91375369	304.90271	406.37756	1.5700001	7.5916467	-212.50969	-1398.2523	58.740238	-10.02283	10.02283	-1.23457	83.411324	40.699589	-7.5903473	28.016777	0.077544682	-7.1723652	0.16861533	4.6302547	0.51653206	9.8185377	35.607124	8.350256	-214.5218	-1392.1309	24.480989	-10.12572	10.12572	-1.3669	1.3169993	6716.1855	4.2528682	8.0558147	-193.44594	-1361.3301	15.73269	-9.9926205	9.9926205	-1.47066	548.78998	251.50665	297.28333	345.07742	203.71254	585.00446	690.58911	45.776665	105.58468	0.45829308	0.54170692	0.62879688	0.37120309	1.0659897	1.2583852	326.15576	1.2574104	0.04831925	4.0131469	1.6311457	0.88215548	295.3125
0	s1cc([nH0]c1C(=NNc1cccc(C)c1C)C#N)c1ccc(OC)cc1	164	15	0.46666667	0.875	8	3.6630158	9.0795603	1892	39	17	44	70.717781	1.6072222	18	9	0.19565217	17	46	1	10	0.2173913	27	1	15.593436	12.118802	8.903945	5.6040592	0	362.457	26	0	20	0	0	0	4	1	0	1	28	18.518297	13.982763	12.617723	7.7540202	0	0.41210872	5.8073549	132	1.4439551	1.7178149	-1.7178149	0.10550208	0.20253168	57.289524	70.75293	20.299505	35.079182	0	0	0	80.885689	63.25058	0	31.038883	0	5.6825762	2.503756	0.97768068	0.49991867	0.022319302	0.022319302	0.5000813	0	358.59628	183.36148	8.1863317	8.1863317	183.42114	0	1.7180001	-1.717	1.7180001	-1.717	0.10535506	0.2026791	0.97768068	0.49389729	0.022319302	0.022319302	0.50610274	0	358.59628	181.15294	8.1863317	8.1863317	185.62968	0	0.10535506	0.2026791	20.727041	9.9722996	5.2992001	15.075075	7.1532555	3.7636385	4.1475329	55.304276	26.513725	10.629973	3	0	0	1	16	32.846104	0	0	9.4210396	269.6051	39.736542	0	4.7753239	10.999887	37.430504	0	47.661102	7.3007236	52.046875	0	145.26062	0	105.92989	10.57907	0	75.507782	0	29.145899	26.587299	139.3183	2.7567475	133.31358	70.300003	0.7428866	366.78262	487.90353	4.335	4.2151675	-179.84335	-1275.7137	129.17979	-8.5711899	8.5711899	-1.08424	87.000175	23.111197	1.9070802	53.018635	0.022701172	-5.1953874	0.56429166	5.4474583	0.51391619	4.8358893	51.111557	3.9371274	-181.58998	-1271.8419	111.63952	-8.7179098	8.7179098	-1.27336	0.77196819	8867.6279	4.9462433	4.1273046	-163.55647	-1246.0551	124.42364	-8.7546501	8.7546501	-1.47751	640.70563	393.63452	241.65836	627.66382	13.041814	676.2641	414.9274	151.97617	261.3367	0.6143766	0.37717536	0.9796446	0.020355392	1.055499	0.64761007	386.35776	1.0452036	0.009518199	5.4334836	1.6959118	0.53009748	346.78125
0	N(Nc1cccc(NN=C(Cc2ccccc2)c2ccccc2)c1)=C(Cc1ccccc1)c1ccccc1	164	18	0.5	1	9	3.9837394	10.207539	5355	53	30	68	85.767021	1.2612797	30	10	0.1388889	30	72	2	12	0.16666667	40	0	21.165047	19.27062	12.772742	11.378315	0	494.642	38	0	34	0	0	0	4	0	0	0	42	25.832006	23.003578	18.831633	16.198639	0	0.32014427	6.3923173	192	1.0950422	2.1973095	-2.1973095	0.070470653	0.090785541	47.863274	115.76836	0	17.238026	0	0	0	45.598869	257.353	0	26.592789	0	0	0	1	0.64564145	0	0	0.35435852	0	510.41431	329.54465	0	0	180.86966	0	2.1989999	-2.1960001	2.1989999	-2.1960001	0.070486583	0.090619311	1	0.64564145	0	0	0.35435852	0	510.41431	329.54465	0	0	180.86966	0	0.070486583	0.090619311	29.490931	16.444445	9.8096886	20.05917	11.059028	6.5449014	5.8377609	84.24379	34.116211	15.66526	2	0	0	2	30	18.842079	0	0	18.842079	419.85501	26.798204	0	7.8043399	0	41.289951	0	0	12.7423	71.062828	0	423.43643	0	5.513495	15.99374	0	33.326015	0	12.7423	41.289951	461.17325	5.513495	0	48.779999	0.67176116	510.41431	736.33612	9.3450003	1.5889804	-242.38251	-2219.1226	209.99573	-8.1662397	8.1662397	0.10072	139.95677	18.217051	0.77188355	85.611	0.063740656	-1.0311857	0.75189644	7.5918736	1.5599024	27.721216	84.839119	2.7208009	-242.63332	-2204.189	196.83038	-8.3582401	8.3582401	-0.040690001	0.25824487	15655.047	5.6257663	2.2893674	-222.68042	-2183.1389	199.69113	-8.26581	8.26581	-0.098729998	876.81433	512.9436	363.87076	876.81433	0	1127.9629	799.06018	149.07283	328.90277	0.5850082	0.4149918	1	0	1.2864331	0.911322	568.9472	0.94251186	0.11585431	5.2389698	2.219306	1.783208	524.8125
0	O=C(OCC)C1=C(NC(C)=C(C(=O)OCC)C1c1occc1)C	164.2	10	0.5	1	5	2.9587409	8.8143873	1071	37	5	44	66.879814	1.5199958	21	11	0.24444444	5	45	4	11	0.24444444	36	0	13.764856	11.223615	7.5692539	5.2355809	0	319.35699	23	0	17	0	0	0	1	5	0	0	24	16.982763	12.154336	11.006437	6.3104959	0	0.43892586	5.5849624	114	2.2978022	2.057812	-2.057812	0.14189504	0.22686799	68.849121	78.416862	21.342918	0	0	29.416998	0	99.500519	0	0	0	0	27.270733	7.5112681	0.80680901	0.40409002	0.10466783	0.19319101	0.59590995	0.088523179	268.10944	134.28252	34.782001	64.198997	198.02591	29.416998	2.0580001	-2.0580001	2.0580001	-2.0580001	0.14188533	0.22691934	0.80680901	0.40409002	0.10466783	0.19319101	0.59590995	0.088523179	268.10944	134.28252	34.782001	64.198997	198.02591	29.416998	0.14188533	0.22691934	19.326389	8.909091	4.3456788	14.996196	6.8274479	3.2989573	4.4515543	49.032654	31.281347	8.6365185	2	0	0	1	12	27.133842	0	0	5.6825762	222.05183	58.785889	0	2.6406	18.01075	15.490929	69.724205	41.852516	5.4488211	21.391991	4.4107962	55.192799	0	133.30406	8.3250704	79.231552	0	18.01075	21.744263	0	55.192799	57.343445	133.30406	77.769997	0.74542612	332.30841	428.42206	1.955	3.1394873	-185.3257	-1356.7262	-147.31738	-8.6443701	8.6443701	-0.19948	33.926155	10.702886	-4.2669401	23.867397	0.01983837	-3.3305097	-0.24761446	3.0092499	0.46482134	-3.4255993	28.134336	2.6337245	-185.96315	-1343.557	-155.34108	-8.8938198	8.8938198	-0.31450999	0.20585574	3471.2263	3.2968807	3.1082814	-172.0598	-1333.4266	-156.68457	-8.6670704	8.6670704	-0.27862	580.82495	416.19824	164.62672	527.72937	53.095554	856.53595	338.80179	251.57152	517.73419	0.71656394	0.28343603	0.90858597	0.091414042	1.4746886	0.58331138	355.84219	1.0299243	0.32292238	2.6597228	2.4206622	1.511421	310.07812
0	Brc1cc2c3c(oc2c(Br)c1)CCC(C)(c1cc(oc31)C)c1ccc(OC)cc1	164.5	13	0.46153846	0.85714287	7	3.3671999	9.4441261	2011	58	20	49	71.888229	1.4671068	20	5	0.094339624	21	53	0	5	0.094339624	32	0	19.608332	14.455666	11.153355	7.7605247	0	516.229	29	2	24	0	0	0	0	3	0	0	33	20.336134	16.214813	13.902034	9.9989853	0	0.39679351	6.044394	168	1.425612	1.7452548	-1.7452548	0.085854664	0.26330853	83.022118	55.573128	33.834076	0	0	0	0	134.5569	86.882332	0	0	0	0	7.5112681	0.98128641	0.57040858	0.018713618	0.018713618	0.42959142	0	393.86856	228.9505	7.5112681	7.5112681	172.42932	0	1.744	-1.743	1.744	-1.743	0.086009175	0.2639128	0.98128641	0.57040858	0.018713618	0.018713618	0.42959142	0	393.86856	228.9505	7.5112681	7.5112681	172.42932	0	0.086009175	0.2639128	20.877869	7.8477507	3.4565377	18.495543	6.9208426	3.038131	4.4139566	64.081863	30.192141	12.119639	0	0	0	0	21	0	0	0	0	337.34006	49.803867	0	7.9335899	10.999887	0	0	0	17.268791	73.266968	0	145.65607	18.868406	163.80365	12.327	19.014692	10.999887	0	22.51222	22.15378	161.23911	0	193.94409	35.509998	0.90955865	401.37982	567.55988	7.823	2.737359	-217.3795	-1685.3594	14.63025	-8.3856802	8.3856802	-0.71280003	72.035027	14.473062	-2.6786172	49.839767	0.052576609	-2.2638912	0.86132419	7.3271527	0.23593399	-0.51886052	52.518387	2.3396995	-217.2975	-1673.8811	-18.47596	-8.5502195	8.5502195	-0.86422002	0.54226154	11921.546	4.805572	2.0012496	-205.42592	-1665.6113	-0.68216997	-8.4633703	8.4633703	-0.72350001	688.07581	375.52371	312.55212	672.84943	15.226402	654.91333	544.77832	62.971588	110.135	0.5457592	0.4542408	0.97787106	0.02212896	0.95180404	0.79174173	432.17725	1.2347668	0.14060675	3.7862787	1.9698566	1.4197624	418.07812
0	O=C(OC1CCC2(C)C(CCC3C4CCC(O)(CC)C4(C)CCC32)C1)C	164.5	13	0.46153846	0.85714287	7	3.3551531	9.0979042	1555	55	0	64	75.781944	1.1840929	38	8	0.11940298	0	67	1	8	0.11940298	66	0	17.221529	15.957819	11.129308	10.26175	1	362.55399	26	0	23	0	0	0	0	3	0	0	29	18.742277	16.03517	12.232947	10.339101	0	0.42228913	5.8579812	152	1.5386401	1.680577	-1.680577	0.15428978	0.23089339	172.30157	9.1703148	0	0	10.324173	14.708499	0	87.01313	56.243034	0	0	0	13.566921	10.271297	0.8691889	0.44725603	0.063806973	0.1308111	0.55274397	0.067004129	324.72806	167.09438	23.838217	48.870888	206.50456	25.032671	1.681	-1.679	1.681	-1.679	0.15407495	0.23108993	0.8691889	0.44725603	0.063806973	0.1308111	0.55274397	0.067004129	324.72806	167.09438	23.838217	48.870888	206.50456	25.032671	0.15407495	0.23108993	19.322235	6.5187869	2.7826087	18.643654	6.2805538	2.6780851	4.5035567	68.224136	44.415867	10.333796	2	0	0	1	22	13.566921	0	0	0	293.01141	17.212255	13.566921	5.1019001	25.385227	7.7454643	41.330753	0	17.643185	0	0	0	188.68405	133.30406	10.25218	34.862103	25.385227	17.643185	6.4686494	0	188.68405	7.7454643	133.30406	46.529999	0.67071903	373.59894	540.54529	5.8439999	2.688637	-192.21803	-1746.1879	-195.95775	-10.2858	10.2858	1.17881	251.83479	140.43459	-3.9334111	71.814842	0.011827522	0.05830539	-0.53219837	25.806261	0.10747302	14.356402	75.73687	2.5460827	-192.83632	-1712.9476	-122.76673	-10.88887	10.88887	0.95649999	0.48255828	6560.9204	4.2539859	2.7168608	-181.91707	-1725.7731	-183.93277	-10.54138	10.54138	1.08588	612.76349	487.90842	124.85509	544.30774	68.45575	820.17407	209.63171	363.05331	610.54236	0.79624259	0.20375739	0.88828355	0.11171643	1.3384838	0.34210867	405.71909	0.92606384	0.10929101	3.9916039	1.4769884	1.319592	391.5
0	Brc1c(C)c(C)c(C)c(C)c1C	164.5	5	0.2	0.25	4	2.1339197	6.9102907	174	21	6	27	31.724855	1.1749947	15	5	0.18518518	6	27	0	5	0.18518518	21	0	9.9639606	8	4.9819803	4	0	227.14499	12	1	11	0	0	0	0	0	0	0	12	9.4641018	8.4641018	5.4641018	4.8867512	0	0.65002245	4.5849624	60	2.8055034	0.4408989	-0.4408989	0.063041151	0.11279496	66.233002	0	0	0	0	0	0	148.40593	0	0	0	0	0	0	1	0.69142133	0	0	0.30857867	0	214.63893	148.40593	0	0	66.233002	0	0.44400001	-0.43900001	0.44400001	-0.43900001	0.063063063	0.11389522	1	0.69142133	0	0	0.30857867	0	214.63893	148.40593	0	0	66.233002	0	0.063063063	0.11389522	10.083333	3.3950617	1.5625	10.08176	3.3944809	1.5622141	2.851862	32.411896	17.688105	5.7061687	0	0	0	0	12	0	0	0	0	203.96201	0	0	4.0644999	0	0	0	0	15.927875	0	0	3.0551045	0	212.58417	5.8551002	0	0	0	15.927875	3.0551045	0	0	212.58417	0	0.81122231	214.63893	280.00339	4.1820002	1.7942146	-85.377083	-479.93958	-1.13761	-9.0161505	9.0161505	0.19453	45.651962	3.3354566	-0.68159157	35.947533	0.0000269	-0.25471556	0.44011804	6.4096441	2.1294694	-0.48081768	36.629128	1.3885859	-85.295769	-476.68332	8.6114101	-9.3091002	9.3091002	-0.23175	0.2349433	1522.0906	2.5886221	1.4150109	-81.912552	-473.71716	-5.09307	-9.0907803	9.0907803	0.055380002	388.28629	206.53578	181.7505	388.28629	0	91.701889	79.788467	24.785282	11.913418	0.53191626	0.46808374	1	0	0.23617081	0.20548877	223.04643	1.0943451	0.058828436	2.2447038	1.9385456	0.54444337	207.5625
0	S(C)C(SC)C1=C(C#N)C(c2ccccc2)C(C(=O)OC)C1(O)c1ccccc1	164.5	10	0.5	1	5	2.9967673	9.511117	1844	55	12	52	81.584129	1.5689255	23	12	0.22222222	12	54	2	12	0.22222222	39	1	18.165968	14.005553	11.72549	6.5980763	1	425.573	29	0	23	0	0	0	1	3	0	2	31	21.018297	15.896976	14.037789	8.9072666	0	0.3796615	5.9541965	150	2.0969934	2.1226387	-2.1226387	0.12691131	0.17840353	63.537827	82.621979	0	0	10.324173	14.708499	0	45.864559	122.54904	39.521236	17.742489	0	13.566921	10.271297	0.88383657	0.59308481	0.056662142	0.11616343	0.40691519	0.059501294	371.83713	249.51553	23.838217	48.870888	171.19247	25.032671	2.1229999	-2.122	2.1229999	-2.122	0.12670749	0.17860509	0.88383657	0.59308481	0.056662142	0.11616343	0.40691519	0.059501294	371.83713	249.51553	23.838217	48.870888	171.19247	25.032671	0.12670749	0.17860509	23.658689	10.543388	4.3452711	19.8717	8.797636	3.6082423	6.0284133	65.122238	33.237762	12.096562	3	0	0	1	24	31.30941	0	0	0	335.74503	17.212255	13.566921	4.1885839	25.385227	7.7454643	36.00322	47.661102	10.781946	105.13737	4.4107962	176.43184	0	64.439079	11.86038	34.862103	56.444584	4.4107962	34.895958	0	176.43184	7.7454643	163.20529	70.32	0.76145273	420.70801	558.89612	4.0700002	2.9628592	-208.85712	-1827.2662	-11.75576	-8.5756197	8.5756197	-0.71735001	86.848412	15.686873	-1.2029005	49.784409	0.20973431	-7.9746418	0.91344148	6.6091466	0.48234388	13.64481	50.987312	2.9035506	-212.25546	-1805.4689	-8.64252	-9.5402203	9.5402203	-0.64525998	0.48276114	5581.418	3.6214728	3.6535728	-194.8063	-1789.0995	-0.43720001	-9.0973701	9.0973701	-0.96240997	637.7149	356.74167	280.97324	596.10229	41.612617	757.36255	596.22522	75.768417	161.13733	0.55940616	0.44059381	0.93474728	0.065252699	1.1876193	0.9349401	443.50415	1.0314577	0.27616507	3.1030703	2.087817	1.6307071	412.59375
0	Brc1ccc(cc1)c1oc(cc1)C=CC(=O)c1occc1	164.5	13	0.46153846	0.85714287	7	3.481447	8.4406452	1080	26	16	32	47.704498	1.4907656	11	4	0.11764706	16	34	2	5	0.14705883	16	0	12.539558	9.350853	7.1322556	5.0980763	1	343.17599	21	1	17	0	0	0	0	3	0	0	23	14.656489	11.242276	10.220346	7.3409014	0	0.48250595	5.523562	108	1.3675311	1.5339791	-1.5339791	0.1440284	0.29967061	4.4607477	61.158745	21.182425	8.458519	8.458519	0	0	98.03923	68.134659	0	0	0	13.566921	5.0075121	0.90628761	0.64044809	0.064390086	0.093712375	0.35955191	0.029322283	261.43433	184.74832	18.574432	27.032953	103.71896	8.458519	1.536	-1.534	1.536	-1.534	0.1438802	0.29986963	0.90628761	0.64044809	0.064390086	0.093712375	0.35955191	0.029322283	261.43433	184.74832	18.574432	27.032953	103.71896	8.458519	0.1438802	0.29986963	15.879017	7.5130072	4.260355	11.750627	5.4690051	3.0622008	3.0602016	42.710724	18.105276	8.5155468	1	0	0	0	14	13.566921	0	0	0	228.22902	38.841591	0	5.2715001	0	5.6876111	0	0	34.759857	19.014692	0	190.38458	17.643185	45.954094	8.4640503	42.876907	0	0	10.897642	11.689501	178.69508	23.330795	45.954094	43.349998	0.87594193	288.46729	391.77939	4.132	2.7446175	-157.76753	-916.96466	31.452379	-8.7494602	8.7494602	-1.16957	39.373524	6.3261356	1.8047898	26.17849	0.043214895	-6.3762674	-0.025484249	2.5620348	0.083768733	4.2891321	24.373699	2.4135528	-157.83231	-913.59344	-4.73981	-8.7106304	8.7106304	-1.00631	0.81447482	8570.1396	4.9973011	2.472496	-148.06577	-901.75	12.27477	-8.8397999	8.8397999	-1.14533	558.21088	257.35715	300.85373	498.43744	59.773411	395.30057	461.50961	43.496597	66.209068	0.46103927	0.5389607	0.89291966	0.10708035	0.70815635	0.82676578	322.32373	1.198018	0.016870786	4.1085696	1.7988912	0.53365219	286.45312
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(OCCOC(=O)c2ccccc2)cc1OCCOC(=O)c1ccccc1	164.5	20	0.5	1	10	4.0554724	10.037837	4833	53	18	56	93.514931	1.6699095	20	14	0.24137931	18	58	4	14	0.24137931	36	0	18.73354	13.75663	10.533024	6.9760675	0	496.42798	36	0	24	0	0	0	2	10	0	0	38	25.915638	15.93251	17.363081	9.5993195	0	0.32203031	6.2479277	176	1.4384885	3.4049842	-3.4049842	0.090252273	0.098714449	16.671984	165.42386	0	16.917038	0	29.416998	13.399102	49.019615	73.529427	0	0	0	94.995941	10.015024	0.68506491	0.48480046	0.22371842	0.31493509	0.51519954	0.091216668	321.56192	227.56	105.01096	147.82706	241.82899	42.816101	3.4070001	-3.404	3.4070001	-3.404	0.090108603	0.0987074	0.68506491	0.48480046	0.22371842	0.31493509	0.51519954	0.091216668	321.56192	227.56	105.01096	147.82706	241.82899	42.816101	0.090108603	0.0987074	30.540167	16.184	9.9240379	22.080837	11.584798	7.0541382	7.1056123	65.79586	33.956139	12.490164	2	0	0	0	20	27.133842	0	0	0	290.40897	137.61026	0	3.9746001	21.999775	29.662161	21.999775	185.57504	54.095581	0	0	211.71822	0	16.000351	12.41898	83.895439	21.999775	101.87002	16.858006	5.513495	211.71822	99.195961	0	162.7	0.82986957	469.38898	598.20001	4.3754802	9.6348085	-301.72528	-2259.5356	-138.05576	-10.23389	10.23389	-1.5419101	117.25533	20.013182	-2.7291083	69.442215	0.15658642	-8.3710613	2.3367026	4.6831179	1.4431942	20.623533	72.171326	9.5975361	-302.58237	-2237.248	-117.8965	-9.9308205	9.9308205	-1.6827199	1.4945233	16871.387	5.8297143	9.3495646	-277.74902	-2222.3884	-155.97607	-10.26643	10.26643	-1.6196001	828.28394	435.51859	392.76538	580.58264	247.70129	1483.8118	1336.9733	42.753216	146.8385	0.52580833	0.4741917	0.70094639	0.29905358	1.7914289	1.6141485	493.81818	1.1616172	0.057137635	5.0138488	3.1909993	1.1984843	427.35938
0	O=[N+]([O-])c1ccccc1NN=C1C(=O)OC(OC1=O)(C)C	164.5	10	0.5	1	5	3.19522	8.4867373	960	32	6	32	58.662041	1.8331888	11	5	0.15151516	6	33	4	6	0.18181819	23	0	11.153318	7.309401	5.8380637	3.3273504	0	293.23499	21	0	12	0	0	0	3	6	0	0	22	15.620955	8.2151785	9.7993307	4.3164964	0	0.46827638	5.4594316	108	1.9000764	2.1136839	-2.1136839	0.15230049	0.13107091	37.847221	21.089579	6.6995511	9.7275572	6.6995511	6.6995511	29.416998	49.750259	24.509808	0	13.296394	0	66.072403	0	0.59939313	0.56520915	0.24308406	0.40060687	0.43479085	0.15752283	162.92036	153.62886	66.072403	108.8885	118.18001	42.816101	2.115	-2.1140001	2.115	-2.1140001	0.15224586	0.13103122	0.59939313	0.56520915	0.24308406	0.40060687	0.43479085	0.15752283	162.92036	153.62886	66.072403	108.8885	118.18001	42.816101	0.15224586	0.13103122	17.355371	7.0507812	4.4875345	12.677401	5.062501	3.179626	3.0561595	36.566723	19.689278	6.8740211	3	0	0	1	8	36.554882	0	0	9.4210396	127.18745	88.454216	0	1.1988	0	43.221519	69.724205	50.935009	0	16.663008	0	70.572739	0	72.165527	7.0417099	76.809822	16.663008	50.935009	0	23.401724	70.572739	18.247675	66.652031	122.81	0.8777957	271.80887	334.05838	2.5450001	5.5756001	-183.27422	-1124.6129	-80.022926	-9.7688799	9.7688799	-1.72031	72.976555	21.676992	-1.6677958	39.142349	0.065505393	-5.5231848	0.85582554	3.2202296	2.6932852	8.0156565	40.810146	4.6737876	-183.81213	-1116.5115	-68.249031	-9.9062405	9.9062405	-1.5783401	1.0925611	3579.1885	3.49369	5.4802694	-166.34056	-1098.4376	-103.3206	-9.6826801	9.6826801	-1.7542	481.67758	254.65392	227.02367	301.38943	180.28815	538.59302	479.92804	27.630239	58.664982	0.52868128	0.47131875	0.62570781	0.37429217	1.1181608	0.99636781	276.93155	1.2004759	0.068632789	3.5310109	1.4497075	0.9250493	244.26562
0	O=C(N)NN=C(O)C	164.5	5	0.40000001	0.66666669	3	2.2623148	5.6119804	74	5	0	15	27.442099	1.8294733	7	5	0.35714287	0	14	2	6	0.42857143	12	0	4.3800259	2	1.9136196	0.5	0	117.108	8	0	3	0	0	0	3	2	0	0	7	6.5689139	2.1547005	3.6258976	0.57735026	0	0.75787848	3.8073549	30	2.9889443	1.3198709	-1.3198709	0.2528621	0.26565537	31.543835	0	0	38.806568	10.324173	0	17.440542	0	0	0	9.4210396	17.442276	0	14.418659	0.57226044	0.2961466	0.2285624	0.42773953	0.70385343	0.19917715	79.771446	41.281975	31.860935	59.625648	98.11512	27.764715	1.3200001	-1.321	1.3200001	-1.321	0.2530303	0.26570779	0.57226044	0.2961466	0.2285624	0.42773953	0.70385343	0.19917715	79.771446	41.281975	31.860935	59.625648	98.11512	27.764715	0.2530303	0.26570779	8	3.9375	7.1999998	6.1857958	2.9159999	5.1321602	2.2547226	14.851551	8.6104488	2.66856	3	0	0	3	1	22.987961	0	0	27.163528	29.408449	30.390074	13.566921	-0.45390001	50.785416	9.644557	0	25.385227	0	16.663008	0	0	0	57.188232	2.84569	23.862217	16.663008	43.273457	0	32.897186	0	9.644557	33.326015	87.709999	0.85804111	139.39709	136.48297	-0.59299999	3.2902725	-75.521225	-287.04297	-46.31271	-9.1267204	9.1267204	0.6868	11.937284	6.8106375	-6.4101448	0.99001533	0.00012103	-5.9740644	0.3966985	0.18098852	0.94680697	3.5588226	7.4001598	3.7027206	-75.832169	-287.91052	-58.625759	-9.2351503	9.2351503	0.55641001	0.52968848	572.54315	2.2111125	4.036097	-66.652771	-275.16885	-55.63036	-8.8380804	8.8380804	0.47635999	285.80759	199.90993	85.897667	158.59392	127.21367	263.8811	113.47082	114.01225	150.41028	0.69945633	0.3005437	0.55489749	0.44510251	0.92328233	0.39701822	135.10214	1.1148165	0.022008507	2.2018287	1.1114131	0.3266471	105.04688
0	O=[N+]([O-])c1ccc(cc1)c1ccc(NNc2ccccc2)cc1	164.5	15	0.46666667	0.875	8	3.6708639	8.6885538	1446	32	18	38	59.004349	1.5527461	15	5	0.125	18	40	1	5	0.125	21	0	12.269263	10.005553	7.1421733	5.8034182	1	305.33701	23	0	18	0	0	0	3	2	0	0	25	16.070704	12.07914	11.220346	8.4158163	0	0.45137304	5.643856	116	1.3273162	1.5469365	-1.5469365	0.17528899	0.1669943	37.908909	59.47805	17.238026	0	0	6.6995511	0	77.946503	61.274521	0	0	7.7507091	33.931049	0	0.83991748	0.59856528	0.13791525	0.16008252	0.40143472	0.022167258	253.84601	180.90279	41.681759	48.38131	121.32454	6.6995511	1.5470001	-1.5470001	1.5470001	-1.5470001	0.17517777	0.16677441	0.83991748	0.59856528	0.13791525	0.16008252	0.40143472	0.022167258	253.84601	180.90279	41.681759	48.38131	121.32454	6.6995511	0.17517777	0.16677441	17.811199	8.909091	5.2349792	12.135508	5.9542928	3.4477453	3.1416678	46.585896	17.654104	8.9090014	0	0	0	2	16	0	0	0	18.842079	213.95554	54.029701	0	4.7007999	0	42.862072	0	50.935009	0	0	0	235.73254	0	8.2702427	9.2219801	7.0856161	0	50.935009	0	50.41785	229.36139	0	0	69.879997	0.73667145	302.22733	414.48193	4.8889999	5.8494086	-163.3642	-1051.5817	113.41192	-8.7712202	8.7712202	-1.17235	79.71682	9.5473423	-1.8219858	51.099556	0.006087276	-4.9660044	-0.11867429	5.7478271	0.28102097	13.434678	52.921543	5.1788182	-163.60847	-1046.0925	121.58659	-8.8956299	8.8956299	-1.28351	1.1431162	7406.5674	4.9251423	5.2599306	-148.86382	-1026.0817	92.625748	-8.8544903	8.8544903	-1.27421	568.10925	314.86203	253.24722	476.98648	91.122772	487.09155	391.77347	61.614784	95.318077	0.55422795	0.44577205	0.83960342	0.16039656	0.85739064	0.68960941	332.79791	1.0309997	0.061737034	4.5742803	1.3039081	1.1365687	296.15625
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Nc1ccccc1)C=Nc1ccccc1	164.5	14	0.5	1	7	3.5437369	9.3389158	2149	41	18	42	70.735802	1.6841857	14	6	0.13636364	18	44	4	8	0.18181819	22	0	14.504751	11.082904	8.19454	6.0534182	0	374.35599	28	0	20	0	0	0	4	4	0	0	30	19.93251	13.363597	13.541714	8.7491493	0	0.38983503	5.9068904	140	1.5828876	2.0818563	-2.0818563	0.13743769	0.12407735	33.491833	97.84256	0	0	0	13.399102	0	61.274521	73.529427	0	0	0	79.227249	0	0.74181867	0.59657818	0.22083347	0.25818136	0.40342179	0.037347887	266.13834	214.03119	79.227249	92.62635	144.73349	13.399102	2.0840001	-2.082	2.0840001	-2.082	0.13723609	0.12391931	0.74181867	0.59657818	0.22083347	0.25818136	0.40342179	0.037347887	266.13834	214.03119	79.227249	92.62635	144.73349	13.399102	0.13723609	0.12391931	22.68	11.4075	6.7600002	14.807447	7.318881	4.2833924	3.8704982	52.143101	20.456898	10.266623	2	0	0	0	18	11.365152	0	0	0	242.77409	94.660301	0	5.0042	0	14.171232	34.428715	101.87002	6.37115	33.57106	0	211.71822	0	11.02699	10.71428	14.171232	33.57106	101.87002	6.37115	11.02699	211.71822	0	34.428715	116.36	0.78914136	358.76468	474.38394	5.1100001	7.7095857	-210.45258	-1463.3556	149.90871	-9.5365601	9.5365601	-1.89114	89.768173	9.8126793	-7.4450941	50.982903	0.46796381	-6.2581062	1.2850491	3.8302891	1.0210532	23.38929	58.427998	7.2517109	-210.81482	-1456.0781	155.06947	-9.3897305	9.3897305	-1.91912	1.785615	8189.8228	4.6772962	7.7871866	-190.82263	-1430.083	116.36399	-9.6408997	9.6408997	-1.8302701	633.09967	305.40021	327.69949	482.35776	150.74191	636.45404	682.27032	22.299276	45.816292	0.48238882	0.51761121	0.76189864	0.23810139	1.0052983	1.0776665	383.15448	1.0861229	0.052866291	4.6326513	1.9532435	1.0651703	344.67188
0	O=[N+]([O-])c1ccc[nH0]c1NN	164.5	5	0.40000001	0.66666669	3	2.2482128	6.6247077	150	14	6	17	32.367455	1.9039679	6	3	0.17647059	6	17	1	3	0.17647059	10	0	5.5203247	2.7320509	2.8145778	1.2053418	1	154.129	11	0	5	0	0	0	4	2	0	0	11	8.2675848	3.2760208	5.2532187	1.7415817	0	0.68403846	4.4594316	50	2.4881821	1.2614136	-1.2614136	0.24447055	0.2098752	29.00082	16.824192	25.857038	11.190562	0	0	6.6995511	12.254904	0	0	0	9.5579309	44.320633	0	0.61094463	0.42473394	0.34602836	0.38905537	0.57526606	0.043027032	95.127518	66.133469	53.878563	60.578114	89.572166	6.6995511	1.26	-1.261	1.26	-1.261	0.24444444	0.21015067	0.61094463	0.42473394	0.34602836	0.38905537	0.57526606	0.043027032	95.127518	66.133469	53.878563	60.578114	89.572166	6.6995511	0.24444444	0.21015067	9.090909	4.1326532	2.2145329	6.3549809	2.7722239	1.4310889	1.6015847	18.804758	7.8152418	3.6619134	2	0	0	2	4	5.6825762	0	0	9.4210396	55.94453	51.821163	21.480953	0.27540001	32.774666	41.759373	0	50.935009	0	0	0	52.500725	0	5.0846677	3.8701501	7.0856161	16.78553	50.935009	0	55.747562	52.500725	0	0	96.760002	0.88659966	155.70563	173.84283	-0.221	5.1215596	-94.838531	-426.62802	60.58696	-9.6266098	9.6266098	-1.24909	43.662773	9.1384315	1.2942147	27.301561	0.001346554	-5.1071959	0.83580625	1.8650683	2.3651092	4.5205593	26.007347	5.4824853	-95.066902	-425.47525	69.55085	-10.08362	10.08362	-1.29773	1.1863097	774.06549	2.241025	4.7023649	-83.134583	-409.80496	45.401569	-9.3125401	9.3125401	-1.3310699	311.6564	188.2485	123.40791	199.23735	112.41906	237.19312	155.61737	64.840607	81.575752	0.60402578	0.39597422	0.63928527	0.36071473	0.76107246	0.49932349	155.74376	1.1900418	0.014719184	1.9237942	1.6374196	0.23339979	129.51562
0	N(Nc1ccccc1)=CC(=NNc1ccccc1)c1cccc(c1)C(=NNc1ccccc1)C=NNc1ccccc1	164.5	18	0.5	1	9	3.9724252	10.532874	6793	57	30	72	100.05415	1.3896409	30	12	0.15789473	30	76	4	16	0.21052632	42	0	22.799961	19.011106	13.39949	10.541451	0	550.66998	42	0	34	0	0	0	8	0	0	0	46	28.660433	23.003578	20.831633	15.382143	0	0.29547828	6.523562	208	1.1601986	2.7929513	-2.7929513	0.055445477	0.072199121	31.215284	144.39186	13.399102	34.476051	0	0	0	110.29414	183.82356	0	34.343498	18.842079	0	0	0.96698922	0.60846537	0.033010785	0.033010785	0.3915346	0	551.94348	347.30328	18.842079	18.842079	223.4823	0	2.793	-2.79	2.793	-2.79	0.055495884	0.072401434	0.96698922	0.60846537	0.033010785	0.033010785	0.3915346	0	551.94348	347.30328	18.842079	18.842079	223.4823	0	0.055495884	0.072401434	33.365784	19.500595	12.037037	22.474995	12.998383	7.9649959	6.9556804	88.643791	35.436211	16.758257	4	0	0	4	28	37.684158	0	0	37.684158	424.41995	40.197308	0	7.5148001	0	77.066406	34.428715	0	6.37115	66.652031	0	423.43643	0	11.02699	17.67588	0	66.652031	0	6.37115	82.579903	423.43643	5.513495	34.428715	97.559998	0.70042861	570.78558	786.19006	9.2989998	3.6496708	-278.14432	-2648.0579	314.74265	-8.2277498	8.2277498	-0.30068001	155.21962	26.862709	2.7135372	96.689438	0.16199955	-3.6870356	0.83029997	6.8360515	2.5849247	23.83913	93.975899	1.5326911	-278.45364	-2636.3203	285.08322	-8.5589104	8.5589104	-0.61501002	0.62007803	16713.342	5.5091672	3.8858263	-250.68614	-2595.5181	297.15869	-8.3952198	8.3952198	-0.53689998	919.06342	527.64441	391.41904	918.59283	0.47059169	1473.7108	1092.0592	136.22534	381.65164	0.57411098	0.42588905	0.99948794	0.000512034	1.6034919	1.1882304	615.65607	0.99488705	0.096189074	4.6371045	3.3645005	1.4381685	553.5
0	S1C(=CC(=Nc2ccc(N(C)C)cc2)C=C1c1ccccc1)c1ccccc1	164.5	13	0.46153846	0.85714287	7	3.5337284	9.3329554	2127	42	18	50	65.988907	1.3197782	22	6	0.11320755	18	53	3	7	0.13207547	32	0	16.856777	14.737604	10.087427	7.2974348	0	382.53101	28	0	25	0	0	0	2	0	0	1	31	19.346724	17.35516	13.686673	10.565646	0	0.39893496	5.9541965	146	1.3596596	1.4343045	-1.4343045	0.046475589	0.19537565	40.661068	81.645279	0	0	0	0	0	124.42388	142.30966	0	0	5.6825762	0	0	0.98560363	0.69014597	0.014396383	0.014396383	0.30985403	0	389.03989	272.41611	5.6825762	5.6825762	122.30635	0	1.432	-1.436	1.432	-1.436	0.046787709	0.19498608	0.98560363	0.69014597	0.014396383	0.014396383	0.30985403	0	389.03989	272.41611	5.6825762	5.6825762	122.30635	0	0.046787709	0.19498608	21.240376	10.346939	5.7956104	15.338275	7.3746052	4.0923357	4.0397758	63.769447	29.630554	11.933968	1	0	0	0	23	5.6825762	0	0	0	353.28174	20.098654	0	6.4260998	3.1243138	2.7567475	0	0	6.37115	82.579903	0	285.39243	0	37.733036	12.4294	0	16.78553	3.1243138	6.37115	8.6149626	282.29095	2.7567475	98.013916	15.6	0.69066352	394.72247	553.86017	6.546	2.8010614	-178.17856	-1410.3719	147.64519	-7.7820501	7.7820501	-0.28650999	106.15948	16.97785	-1.6030012	64.106873	0.019598976	-1.2527953	0.67620271	4.9974895	0.19116886	19.381466	65.709877	2.3577049	-179.84869	-1402.9801	134.26196	-8.0575504	8.0575504	-0.43441999	0.27450976	7882.0078	4.5392604	2.6991284	-165.16104	-1381.7118	137.73486	-7.8499999	7.8499999	-0.58054	710.44495	403.18372	307.26123	700.50909	9.9358606	577.35907	441.22711	95.922485	136.13196	0.56750876	0.43249127	0.9860146	0.013985406	0.8126725	0.62105745	427.94907	0.96873945	0.098004654	4.3128829	2.4512548	1.350178	394.875
0	O=C1C(C)C2CC(OC(=O)C)C3C45COCC(C)(CCC4)C5CC(OC)C13C2O	164.8	8	0.5	1	4	2.8593347	9.5112486	1684	71	0	63	84.043198	1.3340191	34	8	0.11940298	0	67	2	8	0.11940298	65	0	17.979654	15.491199	11.222857	8.8952827	1	406.51898	29	0	23	0	0	0	0	6	0	0	33	20.76722	15.6459	13.719869	9.0559664	0	0.39679351	6.044394	176	1.7145131	2.3473964	-2.3473964	0.11046486	0.16632125	141.84921	87.271233	8.458519	0	10.324173	14.708499	0	34.805252	46.196667	0	0	0	27.133842	15.278809	0.82528305	0.31970516	0.10986988	0.17471695	0.68029481	0.064847082	318.58087	123.41457	42.412651	67.44532	262.61163	25.032671	2.3499999	-2.3469999	2.3499999	-2.3469999	0.11021277	0.16616958	0.82528305	0.31970516	0.10986988	0.17471695	0.68029481	0.064847082	318.58087	123.41457	42.412651	67.44532	262.61163	25.032671	0.11021277	0.16616958	20.877869	6.7477684	2.4442148	19.579048	6.3129601	2.2827201	4.2621293	67.962959	44.833038	10.60272	5	0	0	1	21	32.141354	0	0	0	281.25293	25.670774	13.566921	2.362	25.385227	13.433075	100.13004	41.852516	17.643185	35.383869	0	0	94.342026	99.978043	10.38758	80.724098	25.385227	17.643185	19.405949	0	94.342026	55.285591	135.36191	82.059998	0.74026841	386.02621	549.15082	1.661	2.9245672	-231.20346	-2206.3652	-140.69508	-9.2653704	9.2653704	0.90390003	490.25217	251.28494	-0.19737741	124.26505	0.24531458	-7.2359109	2.8969574	66.119514	0.336283	46.107647	124.32897	3.5865979	-231.98973	-2144.2063	-81.484062	-9.40973	9.40973	0.85172999	0.48512697	4721.4834	3.407994	2.9532642	-217.1423	-2170.1108	-134.83546	-9.4611397	9.4611397	0.60272998	605.86615	477.40622	128.4599	514.06055	91.805557	1121.9047	301.49536	348.94635	820.4093	0.78797317	0.21202686	0.84847218	0.15152779	1.8517369	0.49762705	407.10986	1.0240176	0.32479599	2.6912129	2.2428865	1.5337459	396.98438
0	S(N)CC1=Cc2ccccc2OC1=N	165	8	0.5	1	4	2.6791985	7.3102765	295	20	6	24	41.600536	1.7333558	10	3	0.12	6	25	2	4	0.16	17	0	8.3042011	5.5938582	5.2396345	3.0082538	1	206.269	14	0	10	0	0	0	2	1	0	1	15	9.9662552	6.5520415	6.8088617	4.2079082	0	0.61744827	4.9068904	70	1.9436377	1.1705192	-1.1705192	0.16131139	0.2481508	23.625227	29.78545	17.238026	21.568544	0	0	0	24.509808	60.118137	0	0	0	23.74431	0	0.88162738	0.54026884	0.11837265	0.11837265	0.45973116	0	176.8452	108.37226	23.74431	23.74431	92.217247	0	1.17	-1.17	1.17	-1.17	0.16153847	0.24786325	0.88162738	0.54026884	0.11837265	0.11837265	0.45973116	0	176.8452	108.37226	23.74431	23.74431	92.217247	0	0.16153847	0.24786325	10.515555	4.6799998	2.3431952	8.2997494	3.6203835	1.7849011	2.1463056	30.16993	14.46807	5.7845912	2	0	0	2	9	0	0	0	0	124.59753	23.911806	37.877609	1.81857	42.291321	4.8146005	0	17.233564	3.185575	3.185575	0	102.24471	17.643185	37.224445	5.9420099	0	10.999887	31.671967	11.614578	31.291433	70.572739	39.691349	31.981016	59.099998	0.78758049	200.58951	261.90213	1.951	4.0363011	-101.69937	-550.73096	34.120892	-8.63167	8.63167	-0.72960001	39.269348	12.782312	-0.92171675	25.118994	0.012045024	-6.2692351	0.46567124	1.7593855	0.19806004	-0.8690607	26.04071	3.9140513	-103.38862	-549.64569	19.30512	-8.9075203	8.9075203	-0.91564	0.70249665	1856.5579	3.0001106	3.8909702	-92.889221	-532.87659	21.52663	-8.8548803	8.8548803	-0.96551001	400.62787	224.63341	175.99446	346.30276	54.325089	262.82108	205.91351	48.638939	56.907562	0.5607034	0.4392966	0.86440015	0.13559988	0.65602297	0.51397705	217.39143	1.0605942	0.025672756	3.1049578	1.393479	0.49749869	194.48438
0	O=C1N(C)C(C)=C(C(=O)O)C(N1C)c1ccccc1	165	8	0.5	1	4	2.7257452	8.2533073	622	34	6	35	55.467049	1.5847728	16	6	0.16666667	6	36	3	6	0.16666667	27	0	11.122239	8.9641018	5.9433355	3.4880338	0	260.293	19	0	14	0	0	0	2	3	0	0	20	14.154336	9.9996357	8.9472647	4.72718	0	0.5023343	5.321928	98	2.2474101	1.7917275	-1.7917275	0.18178155	0.1828541	91.565407	30.946815	0	0	10.324173	14.708499	17.440542	20.956217	61.274521	0	0	13.566921	13.566921	7.7675405	0.72573632	0.41518906	0.1237122	0.27426368	0.58481097	0.15055148	204.74295	117.13212	34.901382	77.374596	164.98543	42.473213	1.7920001	-1.7920001	1.7920001	-1.7920001	0.18191965	0.18303572	0.72573632	0.41518906	0.1237122	0.27426368	0.58481097	0.15055148	204.74295	117.13212	34.901382	77.374596	164.98543	42.473213	0.18191965	0.18303572	15.39	6.1854935	2.8800001	11.615993	4.5895462	2.1084931	2.8059018	39.914688	23.367311	7.1509924	3	0	0	2	11	13.566921	0	0	0	187.36647	38.848595	27.133842	2.1789999	0	18.824049	23.862217	25.385227	3.185575	71.736694	0	88.215919	3.9819686	57.188232	7.0551801	47.724434	6.2486277	25.385227	13.109866	0	88.215919	12.57542	99.120392	60.849998	0.74117166	282.11755	351.19122	1.513	2.3886726	-146.87244	-977.14099	-61.034809	-9.2992897	9.2992897	-0.20844001	53.439007	5.7924819	-2.4570451	38.501297	0.20348291	-4.5923972	0.4900915	4.2899666	0.65294367	4.1616859	40.958344	2.1467495	-147.29276	-971.18201	-68.500252	-9.4537001	9.4537001	-0.33140001	0.23340571	2225.0271	2.9237244	2.0754781	-134.9072	-955.59619	-91.151909	-9.3308296	9.3308296	-0.35988	463.20615	307.23706	155.96909	357.42285	105.7833	550.56879	279.49661	151.26797	271.0722	0.66328365	0.33671635	0.77162802	0.22837196	1.1886042	0.6033957	282.21634	1.0352194	0.3228735	2.5170121	1.6447704	1.4302157	251.4375
0	ClC(=NO)c1ccc(N(C)C)cc1	165	8	0.5	1	4	2.7601488	7.0643129	262	17	6	24	41.456028	1.7273345	11	5	0.20833333	6	24	1	6	0.25	17	0	8.284935	5.809401	4.1799545	2.0713673	0	198.653	13	0	9	1	0	0	2	1	0	0	13	9.8449354	6.5604777	6.1470656	2.9663265	0	0.6193822	4.7004399	60	2.3270409	0.92996985	-0.92996985	0.26523751	0.30133146	34.500408	17.061544	0	9.0107584	10.324173	0	0	70.987183	54.091755	10.885262	0	0	11.166143	0	0.90143287	0.67482555	0.051214445	0.098567121	0.32517445	0.047352675	196.53691	147.13034	11.166143	21.490316	70.896881	10.324173	0.926	-0.92900002	0.926	-0.92900002	0.26673865	0.30139935	0.90143287	0.67482555	0.051214445	0.098567121	0.32517445	0.047352675	196.53691	147.13034	11.166143	21.490316	70.896881	10.324173	0.26673865	0.30139935	11.076923	5.0242214	3	9.4767551	4.2377696	2.5000541	3.0892541	28.356724	14.425277	5.3590503	2	0	0	1	8	10.885262	0	0	0	162.82339	15.710309	16.965525	2.1271999	3.1243138	3.0717793	25.604103	0	3.185575	85.194237	0	70.572739	0	41.905392	5.5787802	0	19.399862	28.728416	3.185575	2.7567475	70.572739	3.0717793	104.94302	35.830002	0.78562343	218.02722	252.86034	2.6440001	3.4682615	-104.49561	-528.61047	29.29212	-8.2162199	8.2162199	0.12944999	52.573597	11.514443	1.2768569	29.629086	0.009097911	-2.371526	0.84111422	2.2816966	0.14224799	8.2981615	28.352228	3.6843989	-103.8981	-523.22394	19.0464	-8.5528002	8.5528002	-0.17423999	0.14927745	1787.3981	2.9995983	2.7357271	-94.045044	-511.80844	25.15398	-8.4817896	8.4817896	-0.16449	399.79807	204.31387	195.48418	350.46332	49.334751	189.19466	181.60481	8.8296957	7.5898457	0.51104271	0.48895732	0.8766008	0.12339918	0.47322553	0.45424134	218.66151	1.0629371	0.053894393	2.7814322	1.4454608	0.6457141	186.89062
0	O=C(OC1(CCC2(C)C(CCC3C4CCCC4(C)CCC32)C1)C(=O)C)C	165	11	0.45454547	0.83333331	6	3.256223	9.1186209	1510	53	0	62	74.246056	1.197517	36	7	0.10769231	0	65	2	7	0.10769231	63	0	17.105213	15.880469	10.908197	10.091701	1	360.53799	26	0	23	0	0	0	0	3	0	0	29	18.742277	16.03517	12.201578	10.285076	0	0.42228913	5.8579812	152	1.5711608	1.5852945	-1.5852945	0.16397232	0.18993689	172.30157	0	0	8.458519	0	14.708499	0	97.059494	46.196667	0	0	0	27.133842	2.503756	0.87961286	0.46935785	0.080457725	0.12038716	0.53064215	0.039929431	324.01627	172.89377	29.637598	44.346096	195.4686	14.708499	1.591	-1.5829999	1.591	-1.5829999	0.16341923	0.1901453	0.87961286	0.46935785	0.080457725	0.12038716	0.53064215	0.039929431	324.01627	172.89377	29.637598	44.346096	195.4686	14.708499	0.16341923	0.1901453	19.322235	6.5187869	2.9512141	17.981146	6.0481954	2.732311	4.1828265	66.890549	43.18745	10.293648	2	0	0	0	21	27.133842	0	0	0	284.55292	25.670774	0	5.3101001	0	13.433075	58.724319	0	17.643185	0	0	0	188.68405	133.30406	10.1522	58.724319	0	17.643185	0	0	188.68405	13.433075	133.30406	43.369999	0.67617542	368.36237	533.2019	5.585	3.9344485	-190.98137	-1740.7679	-167.57446	-10.00012	10.00012	0.80098999	101.33997	25.763571	-3.2992337	47.170357	0.11077115	-0.85266787	0.44726875	11.065758	0.3332006	16.782238	50.469593	3.517446	-191.57651	-1709.2673	-106.13638	-10.5065	10.5065	0.62208998	0.71311682	5633.1851	3.9527695	3.9156003	-180.54889	-1716.5664	-158.20473	-10.22097	10.22097	0.71284002	596.71912	455.13794	141.58116	545.64294	51.076172	724.12445	224.12297	313.55676	500.00146	0.762734	0.237266	0.91440499	0.085595004	1.2135098	0.37559208	398.85535	0.94745964	0.14518082	3.7218633	1.4567442	1.4181267	380.53125
0	O=C1CC2CC(OC(=O)C)CCC2(C)C2CCC3(C)C(=O)CCC3C12	165	12	0.5	1	6	3.2486496	8.9981813	1360	51	0	55	70.529404	1.2823527	30	5	0.086206898	0	58	3	5	0.086206898	55	0	15.676599	14.043606	9.9872694	8.93507	1	346.46698	25	0	21	0	0	0	0	4	0	0	28	17.982763	14.275657	11.753692	9.2051439	0	0.43513325	5.8073549	146	1.5747851	1.6016941	-1.6016941	0.16188851	0.19484046	159.8465	9.1703148	16.917038	0	0	14.708499	0	52.207878	37.495354	0	0	0	40.700764	2.503756	0.82637388	0.39846414	0.12952933	0.17362614	0.60153586	0.04409682	275.63708	132.90776	43.204517	57.913017	200.64235	14.708499	1.599	-1.601	1.599	-1.601	0.16197623	0.19487821	0.82637388	0.39846414	0.12952933	0.17362614	0.60153586	0.04409682	275.63708	132.90776	43.204517	57.913017	200.64235	14.708499	0.16197623	0.19487821	18.367348	6.2696295	2.7493491	16.403063	5.5714917	2.434166	3.6555812	60.171791	37.586208	9.5046501	3	0	0	0	18	40.700764	0	0	0	231.98598	34.129295	0	3.7089	0	19.120686	89.055183	0	17.643185	0	0	0	150.94725	99.978043	9.2678003	82.58654	0	17.643185	6.4686494	0	150.94725	19.120686	99.978043	60.439999	0.7135964	333.55011	485.52234	2.6289999	1.1591933	-190.16753	-1582.3019	-189.73033	-10.16059	10.16059	0.64178997	87.309227	30.099958	-2.3063858	39.136917	0.042328589	-5.1311016	0.32781592	8.3643398	0.07949663	9.3378677	41.443306	0.95365405	-190.75528	-1554.6763	-139.02705	-10.48342	10.48342	0.45159	0.19494618	5712.6021	4.0605612	1.1767493	-178.98586	-1561.9877	-193.64902	-10.39541	10.39541	0.58811998	562.297	413.31998	148.97701	448.16528	114.13169	660.89862	238.51218	264.34299	422.38647	0.7350564	0.26494363	0.79702598	0.20297405	1.1753552	0.42417473	363.1983	1.0015306	0.12738973	3.5423107	1.4630436	1.2643108	345.9375
0	s1c2sc(c(N)c2c(N)c1C(=O)Oc1ccccc1)C(=O)Oc1ccccc1	165	16	0.5	1	8	3.7002652	9.2919378	2227	44	20	42	74.735802	1.7794238	14	8	0.17777778	21	45	2	8	0.17777778	22	0	16.010687	10.773502	9.8229523	5.5713673	0	410.474	28	0	20	0	0	0	2	4	0	2	31	19.672998	12.84457	13.541714	7.9663267	0	0.39893496	5.9541965	150	1.3073813	2.2787244	-2.2787244	0.12701418	0.13247904	21.768305	59.5709	34.476051	39.521236	0	29.416998	0	51.228157	73.529427	6.1606631	0	0	32.141354	13.302238	0.79269618	0.48838091	0.12584233	0.20730384	0.51161909	0.081461504	286.25473	176.36183	45.443592	74.860588	184.75349	29.416998	2.276	-2.279	2.276	-2.279	0.12697715	0.13251425	0.79269618	0.48838091	0.12584233	0.20730384	0.51161909	0.081461504	286.25473	176.36183	45.443592	74.860588	184.75349	29.416998	0.12697715	0.13251425	21.240376	9.4276857	4.6944447	16.43326	7.220016	3.5691321	4.237443	55.743103	24.292898	11.106979	2	0	0	2	16	27.133842	0	0	35.484978	214.34459	64.740654	0	4.5655999	87.794151	15.490929	0	0	50.441235	0	0	179.00481	0	78.555725	11.13278	47.724434	21.999775	0	13.203659	8.0864592	242.22621	15.490929	62.555374	104.64	0.83502847	361.11533	491.56888	4.4499998	0.23981659	-209.72461	-1464.4341	-48.541939	-7.9373598	7.9373598	-0.91659999	79.291672	25.124392	-4.4388509	39.612698	0.067640923	-0.14425802	-3.3926947	7.2624712	0.86446899	10.617167	44.051548	0.71168393	-213.06764	-1454.8079	-55.56884	-8.9428701	8.9428701	-1.24332	0.63949782	10705.699	5.1069865	2.0537946	-193.15259	-1429.8328	-31.346149	-8.52771	8.52771	-1.3972	658.73883	419.73746	239.00137	581.06665	77.672165	955.32245	544.68414	180.73608	410.63831	0.63718343	0.3628166	0.88208961	0.11791041	1.4502294	0.826859	392.73718	1.1300527	0.034187011	5.6953349	1.3663077	1.0530521	363.23438
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(O)c(OC)c1)c1cccc([N+](=O)[O-])c1	165	13	0.46153846	0.85714287	7	3.5045962	9.0935116	1728	42	17	39	74.415329	1.9080853	13	6	0.14285715	17	42	1	6	0.14285715	24	0	14.304359	9.1188021	8.4489994	4.0980763	0	371.37698	26	0	16	0	0	0	5	4	0	1	29	18.258783	10.568549	12.562881	5.7659864	0	0.42228913	5.8579812	142	1.3684278	2.1921322	-2.1921322	0.12398954	0.1629777	51.716003	50.947281	30.658073	11.190562	23.490797	6.6995511	0	26.718348	56.52533	18.842079	0	3.8753545	33.931049	10.271297	0.7590757	0.46223238	0.14799252	0.2409243	0.53776765	0.092931777	246.59767	150.16345	48.077698	78.268044	174.70227	30.190348	2.1919999	-2.1930001	2.1919999	-2.1930001	0.12408759	0.1627907	0.7590757	0.46223238	0.14799252	0.2409243	0.53776765	0.092931777	246.59767	150.16345	48.077698	78.268044	174.70227	30.190348	0.12408759	0.1627907	19.322235	8.1632652	3.9381688	14.768619	6.1675801	2.9508066	3.5033321	48.43631	22.303692	9.4301872	3	0	0	2	13	18.842079	0	0	9.4210396	183.19923	84.408585	13.566921	2.783	36.385113	60.076431	0	50.935009	3.185575	36.076946	0	129.01579	2.3471277	45.463146	9.48419	7.0856161	71.487701	51.628086	16.019558	26.158472	123.50229	0	67.603409	118.02	0.86225051	324.86572	430.70663	3.2650001	4.6933088	-205.12827	-1407.4037	107.03289	-8.7580004	8.7580004	-1.24011	80.470528	21.878399	-0.043720003	47.316643	0.032994222	-8.8203115	0.22002992	6.5345979	1.0968702	4.4878612	47.360363	4.2780252	-207.11618	-1403.9789	58.395519	-9.1678801	9.1678801	-1.2934999	0.51951689	6487.6401	4.1796112	4.449265	-184.78242	-1370.5822	68.645538	-9.1724701	9.1724701	-1.36341	582.82141	319.2421	263.57932	439.32523	143.49617	699.77869	578.02942	55.662796	121.74927	0.54775286	0.45224711	0.7537905	0.24620952	1.2006743	0.99177796	348.06177	1.2092047	0.13650271	3.873395	1.7486014	1.4310751	307.125
0	Sc1[nH0][nH0]c([nH0]1[nH0]1cccc1)C(F)(F)F	165	6	0.5	1	3	2.4896569	7.5489869	333	20	10	20	42.42255	2.1211274	5	3	0.14285715	10	21	0	3	0.14285715	11	0	8.0737896	3.809401	4.2985921	1.25	1	234.205	15	0	7	0	3	0	4	0	0	1	16	11.052042	4.4831276	6.9990187	1.7886752	0	0.59002918	5	80	2.119674	1.3777264	-1.3777264	0.32960838	0.18808565	33.491833	17.061544	7.7810974	0	13.166624	11.190562	9.0455017	24.509808	0	45.205067	35.725906	0	0	0	0.83059621	0.53474939	0	0.16940378	0.46525061	0.16940378	163.77525	105.44078	0	33.402691	91.73716	33.402691	1.377	-1.377	1.377	-1.377	0.32970226	0.18809006	0.83059621	0.53474939	0	0.16940378	0.46525061	0.16940378	163.77525	105.44078	0	33.402691	91.73716	33.402691	0.32970226	0.18809006	11.484375	4.1076388	2.24	8.9609509	3.1431527	1.6867841	1.8777092	24.624966	15.315035	4.9685888	2	0	0	0	9	18.842079	0	0	0	148.37192	24.357187	0	1.7819999	0	36.879158	0	0	2.3279202	46.80019	7.7595162	69.71508	0	44.880341	4.7621999	0	81.759499	8.4525948	2.3279202	0	69.71508	0	46.107109	74.440002	1.0221128	197.17795	229.13811	1.83982	4.0158901	-149.09811	-727.81964	17.102131	-9.4764299	9.4764299	-0.95721	18.809183	5.5531521	5.3716931	12.915074	0.000656645	-2.4079771	0.1019317	0.2379749	0.16239242	0.000393852	7.5433812	4.5575299	-150.0043	-728.41675	-39.644161	-9.5849895	9.5849895	-0.91839999	0.46989599	1518.3555	2.5461774	3.8265767	-132.68785	-690.30139	-30.29586	-9.8538799	9.8538799	-1.3885601	368.81375	142.61688	226.19685	349.51511	19.298628	196.38345	311.47308	83.579971	115.08962	0.3866908	0.6133092	0.9476738	0.052326214	0.53247327	0.84452677	207.5338	1.3155274	0.2550931	1.9115953	1.6788754	0.96548456	178.03125
0	O(C)C=1N=C2C=C(NC)CC=C2C=1	165	8	0.5	1	4	2.6427145	7.0788779	243	17	0	24	36.766071	1.5319196	11	4	0.16	0	25	4	4	0.16	21	0	7.6648631	6.309401	4.12497	2.3153841	0	175.211	13	0	10	0	0	0	2	1	0	0	14	9.2591486	7.1378284	6.33003	3.2828231	0	0.64772749	4.8073549	66	1.9220649	0.95045757	-0.95045757	0.17756854	0.34874058	63.222195	32.291866	8.6190128	12.949531	0	0	0	47.748497	12.254904	0	0	5.6825762	0.13689101	2.503756	0.95510888	0.36851791	0.044891093	0.044891093	0.63148206	0	177.08601	68.326622	8.3232231	8.3232231	117.08261	0	0.95099998	-0.949	0.95099998	-0.949	0.17770767	0.3487882	0.95510888	0.36851791	0.044891093	0.044891093	0.63148206	0	177.08601	68.326622	8.3232231	8.3232231	117.08261	0	0.17770767	0.3487882	9.5510206	4.0221605	1.92	7.0032659	2.8647032	1.3338875	1.5432522	27.936724	15.921277	5.0520005	1	0	0	1	7	5.6825762	0	0	5.6825762	135.00041	28.85239	0	1.1763901	18.01075	2.7567475	10.999887	0	0	95.823509	18.868406	52.929554	0	0	5.2052698	10.999887	16.78553	18.01075	10.756924	18.868406	52.929554	2.7567475	68.281059	33.619999	0.71183431	185.40923	246.14015	1.002	4.8111916	-93.800896	-491.22556	61.51263	-8.6540403	7.58955	-4.7496901	102.03142	43.522144	-0.26997271	13.430814	2.173043	-6.0734754	-5.9437556	29.976969	59.615578	18.872202	13.700787	3.3527942	-94.025696	-489.23962	46.714031	-8.2840595	8.4276304	-5.4207702	0.72932923	1524.0424	2.9492924	4.3717732	-85.438576	-478.05341	40.342152	-8.7147703	7.8596802	-5.0492301	389.80884	275.78171	114.02711	356.76764	33.041203	262.26843	108.21172	161.75462	154.0567	0.70747942	0.29252058	0.91523743	0.084762581	0.67281294	0.27760202	208.02106	0.95474702	0.013900295	3.3650672	1.1610645	0.39673978	183.51562
0	[S+2]([O-])([O-])(OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1)c1ccc(C)cc1	165	16	0.5	1	8	3.683913	9.5894156	2724	62	6	67	90.099243	1.3447648	36	6	0.084507041	6	71	1	6	0.084507041	64	0	19.917852	17.060114	13.574656	11.022457	0	444.63599	31	0	26	0	0	0	0	4	0	1	35	22.018297	17.81119	14.632631	12.004804	0	0.37643659	6.129283	182	1.2441043	1.8372599	-1.8372599	0.16188911	0.16155589	174.6084	17.061544	19.971302	0	0	4.1846013	0	115.07653	37.495354	0	0	32.016521	18.512018	0	0.86939675	0.48481187	0.1206144	0.13060327	0.51518816	0.009988872	364.21313	203.10043	50.528542	54.713142	215.82585	4.1846013	1.839	-1.835	1.839	-1.835	0.16150081	0.16185287	0.86939675	0.48481187	0.1206144	0.13060327	0.51518816	0.009988872	364.21313	203.10043	50.528542	54.713142	215.82585	4.1846013	0.16150081	0.16185287	22.775511	8.0452805	3.7686269	21.493565	7.5773048	3.5442421	5.2536545	75.872551	48.705452	12.316457	4	0	0	0	25	50.528542	0	0	0	317.4216	19.971302	0	5.6807199	0	53.859299	47.459427	0	20.82876	1.5507339	0	70.572739	169.81564	99.978043	11.99718	80.579315	0	19.193918	9.6542244	0	240.38838	5.6876111	108.5612	60.439999	0.7263571	418.92627	612.1452	5.5710001	5.5253086	-229.92786	-2080.9778	-171.7532	-9.9956398	9.9956398	-0.84430999	96.15239	24.705643	-4.2967205	53.116066	0.028846731	-8.057621	0.33540094	9.6529675	0.31649068	8.3134632	57.412785	5.5427737	-231.78699	-2051.313	27.566589	-10.29248	10.29248	-1.58939	1.7224398	12016.306	5.1985612	5.0798321	-216.72668	-2045.1729	-165.88188	-10.24324	10.24324	-0.68882	702.70331	494.48877	208.21457	610.12836	92.574944	909.36481	382.07373	286.2742	527.29108	0.70369494	0.29630509	0.86825883	0.13174115	1.2940949	0.54371983	463.6741	1.0028087	0.052339103	5.0215025	1.5194756	1.1488063	443.39062
0	Clc1ccccc1C1c2c(OC(N)=C1C#N)[nH0]([nH0]c2C(F)(F)F)c1ccccc1	165.5	11	0.45454547	0.83333331	6	3.1360548	9.4904861	1908	53	17	41	77.446632	1.8889422	12	5	0.11363637	17	44	1	5	0.11363637	25	1	15.368529	10.773502	8.7793036	5.8540592	0	416.78998	29	0	20	1	3	0	4	1	0	0	32	20.758783	12.76722	13.824718	8.16325	0	0.38828552	6	160	1.7046418	2.1866946	-2.1866946	0.19953437	0.12875687	10.993672	67.596069	30.187557	19.649082	0	0	9.0455017	38.973251	103.11137	0	62.889435	0	9.1548758	0	0.94823569	0.60901147	0.026037697	0.051764321	0.39098853	0.025726624	333.40045	214.12894	9.1548758	18.200378	137.47188	9.0455017	2.187	-2.1849999	2.187	-2.1849999	0.19935985	0.12906179	0.94823569	0.60901147	0.026037697	0.051764321	0.39098853	0.025726624	333.40045	214.12894	9.1548758	18.200378	137.47188	9.0455017	0.19935985	0.12906179	22.203125	8.859375	4.2165294	16.342638	6.4442325	3.040364	3.6315777	52.254517	21.043484	10.263317	2	0	0	1	20	27.163528	0	0	17.742489	250.28322	41.801922	0	5.1004839	43.897076	18.439579	0	47.661102	9.1278973	8.0001755	12.170312	165.04602	0	88.843582	9.9772396	0	105.37916	7.7595162	42.955215	39.154541	158.78867	0	39.148643	76.860001	0.87205368	351.60083	477.94073	4.2557602	7.308712	-247.12715	-1771.0907	4.3639598	-9.2212601	9.2212601	-0.83789998	69.396782	14.623517	-2.2282302	48.548378	0.030151231	-4.1736507	1.0165051	6.737576	0.4240104	-1.5593501	50.776611	7.2235899	-245.73834	-1757.3265	-33.848969	-9.5188799	9.5188799	-1.05953	0.40916917	5915.2617	3.7672839	7.2260013	-222.52805	-1725.9573	-32.1031	-9.2835598	9.2835598	-1.1136	590.97754	265.16998	325.80756	574.41553	16.561983	579.9267	711.88953	60.6376	131.96281	0.44869721	0.55130279	0.97197527	0.028024724	0.98130077	1.2045966	376.00388	1.2196872	0.13772687	3.3984621	2.0005314	1.2612227	341.71875
0	O=C1c2ccc(OC)cc2CC21CCC(O)(CC2)c1ccc(cc1)C(C)(C)C	165.5	15	0.46666667	0.875	8	3.6256304	9.2898245	2128	52	12	58	71.704887	1.2362912	30	8	0.13114753	12	61	1	8	0.13114753	48	0	17.340696	16.076986	10.220825	9.1807213	0	378.51199	28	0	25	0	0	0	0	3	0	0	31	20.15649	17.449383	13.167399	10.974693	0	0.39893496	5.9541965	160	1.3685396	1.7558918	-1.7558918	0.11994816	0.218667	108.24853	51.112381	0	8.458519	10.324173	0	0	86.896896	105.26265	0	0	0	13.566921	10.271297	0.91332453	0.54802102	0.060481388	0.086675473	0.45197895	0.026194086	359.97897	215.99776	23.838217	34.162392	178.1436	10.324173	1.761	-1.758	1.761	-1.758	0.11981829	0.21843003	0.91332453	0.54802102	0.060481388	0.086675473	0.45197895	0.026194086	359.97897	215.99776	23.838217	34.162392	178.1436	10.324173	0.11981829	0.21843003	21.240376	7.6018324	3.8797061	17.19146	6.101655	3.0956368	3.7462983	66.40979	35.670212	11.126254	2	0	0	1	23	13.566921	0	0	0	322.41986	19.420795	13.566921	5.4911699	36.385113	5.6876111	0	0	36.604515	54.252274	0	123.50229	75.473625	105.22147	11.10853	23.862217	36.385113	0	17.985727	0	217.84431	5.6876111	135.36191	46.529999	0.6832428	394.14136	553.99341	5.5159998	1.7711476	-198.41893	-1632.1552	-98.87085	-9.25348	9.25348	-0.2388	99.240707	18.971201	-1.8361123	59.870049	0.015641676	-0.2013572	0.69339246	9.398715	0.13515444	10.29171	61.706158	2.1632466	-198.91866	-1613.9819	-71.227562	-9.1547604	9.1547604	-0.43629	0.21538983	9554.9482	5.0242858	1.5328134	-186.73415	-1607.99	-102.42226	-9.3166399	9.3166399	-0.30853999	672.7381	473.8642	198.87393	613.74481	58.993328	834.47485	349.62036	274.99026	484.85449	0.70438135	0.29561862	0.91230863	0.087691374	1.2404156	0.51969755	424.49777	0.95753855	0.042908538	5.1850295	1.5106785	1.0740466	395.29688
0	O=C1C=C(NCc2cc[nH0]cc2)C(=O)c2ccccc12	165.5	11	0.45454547	0.83333331	6	3.2001963	8.3320665	840	31	12	32	48.98045	1.5306391	12	3	0.088235296	12	34	3	3	0.088235296	19	0	10.666969	8.9032593	6.2804704	4.7522707	1	264.284	20	0	16	0	0	0	2	2	0	0	22	13.949383	10.53517	9.7540197	6.6910715	0	0.49991596	5.4594316	104	1.5389471	1.4479004	-1.4479004	0.14123349	0.19835965	71.886909	45.088024	8.6190128	8.458519	8.458519	0	0	26.718348	49.019615	0	0	0	32.953308	0	0.83514547	0.4326843	0.13118237	0.16485453	0.5673157	0.033672146	209.79044	108.69127	32.953308	41.411827	142.51099	8.458519	1.448	-1.447	1.448	-1.447	0.14088398	0.1983414	0.83514547	0.4326843	0.13118237	0.16485453	0.5673157	0.033672146	209.79044	108.69127	32.953308	41.411827	142.51099	8.458519	0.14088398	0.1983414	14.917356	6.8400002	3.4425001	9.9141445	4.4380789	2.1945548	2.1999879	39.965515	17.014484	7.665978	3	0	0	1	13	32.816418	0	0	5.6825762	178.18359	23.61659	0	2.4007001	18.01075	28.160751	0	0	57.281158	2.7567475	0	157.931	0	18.439579	7.4467702	47.724434	16.78553	18.01075	12.313473	0	176.37057	11.375222	0	59.060001	0.74286926	251.20226	355.76114	1.932	1.1952138	-141.64908	-871.02252	22.00498	-9.0781097	9.0781097	-1.35857	56.769848	8.8053904	0.73832238	43.855289	0.013436853	-2.6779232	0.94889951	2.5478225	0.21049446	0.59901065	43.116966	1.5616367	-141.87129	-865.50909	17.5273	-9.3800697	9.3800697	-1.27903	0.31188831	3953.2512	3.8676019	1.3165007	-129.68825	-851.01257	9.7885199	-9.19872	9.19872	-1.44787	495.07877	318.25583	176.82292	407.8017	87.277061	460.83447	255.86278	141.43292	204.97169	0.64283878	0.35716119	0.82371074	0.17628925	0.9308306	0.51681226	279.92053	1.025288	0.053229991	3.8245296	1.3974364	0.8823812	257.76562
0	BrC=1N(OC(=O)C=1c1ccccc1)c1ccccc1	165.5	10	0.5	1	5	3.0204067	8.2053576	683	29	12	29	47.058807	1.6227175	10	2	0.064516127	12	31	2	2	0.064516127	17	0	11.501174	8.2735023	6.5913839	4.5713673	1	316.15399	19	1	15	0	0	0	1	2	0	0	21	13.242276	9.957819	9.2708569	6.6329932	0	0.51875818	5.3923173	100	1.6611158	1.1755053	-1.1755053	0.26702535	0.21910365	0	51.561951	6.7432194	0	0	0	14.708499	70.343193	98.03923	0	0	5.9023595	13.566921	0	0.86898309	0.72010976	0.074633442	0.13101692	0.27989024	0.056383487	226.68759	187.85172	19.46928	34.17778	73.013672	14.708499	1.175	-1.176	1.175	-1.176	0.26723406	0.21938775	0.86898309	0.72010976	0.074633442	0.13101692	0.27989024	0.056383487	226.68759	187.85172	19.46928	34.17778	73.013672	14.708499	0.26723406	0.21938775	13.959184	6.1854935	2.8800001	10.459322	4.5539966	2.0913892	2.5069325	38.82193	15.75607	7.722856	1	0	0	0	13	13.566921	0	0	0	206.12688	34.053631	0	3.7284999	5.7386465	7.7454643	35.080978	0	3.185575	2.626277	0	179.61742	0	48.710842	7.7301998	35.080978	0	5.7386465	5.811852	5.9423227	176.43184	7.7454643	45.954094	29.540001	0.89073992	260.86539	354.93414	5.099	4.5130553	-141.142	-836.24817	75.552101	-8.7240601	8.7240601	-0.89920998	64.006355	15.645238	1.0251501	34.712921	0.092062272	-1.7768016	0.29705563	3.0448766	0.043020908	10.214199	33.687771	4.697948	-141.12933	-834.32275	46.179871	-8.9456301	8.9456301	-0.66105998	0.53543031	3371.9768	3.2658253	4.6788507	-131.42212	-818.6286	53.513451	-8.6855497	8.6855497	-1.18478	487.72076	223.03705	264.68372	427.27701	60.443764	262.06854	311.26807	41.646683	49.199535	0.45730478	0.54269522	0.87606889	0.12393109	0.53733313	0.63820958	280.97241	1.2126247	0.026031325	3.7731781	1.4372033	0.60877311	260.71875
0	BrC1C(O)C2C3CCC(C(C)CCC(=O)OCC)C3(C)C(OC(=O)C)CC2C2(C)CCC(OC(=O)C)CC12	165.5	18	0.5	1	9	3.7401998	10.221196	4378	75	0	85	116.87435	1.3749924	47	17	0.19318181	0	88	3	17	0.19318181	85	0	25.498129	20.637465	15.577843	12.200926	1	599.60297	38	1	30	0	0	0	0	7	0	0	41	27.990835	20.869514	17.838314	12.410321	0	0.31455502	6.3575521	208	1.6234734	2.8571572	-2.8571572	0.091755584	0.13663661	221.0775	50.993008	0	0	10.324173	44.125496	0	79.656868	99.867882	0	0	0	40.700764	15.278809	0.80351526	0.41902858	0.099603437	0.19648474	0.58097142	0.096881315	451.59525	235.50432	55.979572	110.42924	326.52017	54.449669	2.8540001	-2.8559999	2.8540001	-2.8559999	0.09180098	0.13655463	0.80351526	0.41902858	0.099603437	0.19648474	0.58097142	0.096881315	451.59525	235.50432	55.979572	110.42924	326.52017	54.449669	0.09180098	0.13655463	30.947056	12.081633	5.7265496	30.648094	11.961717	5.6686516	9.6474695	92.803268	61.292728	14.894285	4	0	0	1	28	40.700764	0	0	0	409.48099	51.636765	13.566921	5.4422002	25.385227	23.236393	128.27258	20.926258	26.464777	0	0	0	150.94725	245.91019	14.62268	104.58631	25.385227	26.464777	23.686274	0	150.94725	44.162651	245.91019	99.129997	0.78459734	562.02448	764.21747	6.1209998	3.1727006	-307.36575	-3111.9539	-350.19495	-10.58167	10.58167	0.38666999	146.06265	40.613979	-5.3271871	65.032013	0.0125562	-4.2088594	1.210978	16.138845	3.0390544	23.054287	70.3592	2.633034	-308.10818	-3061.0325	-254.80196	-11.17564	11.17564	0.16298001	0.4945415	17013.002	5.326704	2.6378977	-290.18097	-3085.6848	-339.7269	-10.79419	10.79419	-0.29097	836.28058	574.46259	261.81796	688.59882	147.68176	1639.5162	747.75214	312.64459	891.76404	0.68692565	0.31307432	0.82340646	0.17659357	1.9604858	0.8941403	588.66833	1.0767281	0.061598465	4.9494891	1.8849546	1.2284156	556.875
0	Clc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc2ccccc2c1	165.5	14	0.5	1	7	3.5187118	9.8329334	2994	58	27	49	80.909348	1.6512113	16	5	0.094339624	28	53	1	5	0.094339624	24	0	18.676449	14.237604	11.903556	8.2974348	0	473.936	33	0	26	1	0	0	1	4	0	1	37	23.001425	17.087212	15.947527	11.898979	0	0.35823497	6.2094536	182	1.3546531	2.5410225	-2.5410225	0.13271889	0.18347634	33.446632	68.246178	0	0	8.458519	19.342672	4.1846013	65.691597	157.27414	0	0	0	13.566921	37.918884	0.79547799	0.67246085	0.12615046	0.204522	0.32753915	0.078371547	324.65854	274.45154	51.485802	83.471596	133.6786	31.985792	2.54	-2.54	2.54	-2.54	0.13267717	0.18346457	0.79547799	0.67246085	0.12615046	0.204522	0.32753915	0.078371547	324.65854	274.45154	51.485802	83.471596	133.6786	31.985792	0.13267717	0.18346457	24.68371	10.545954	5.1199999	18.553999	7.8515139	3.7853441	4.414454	65.816689	27.261312	13.019253	4	0	0	0	24	56.468704	0	0	0	304.24097	36.03175	0	6.2382998	0	73.455894	6.8792672	0	29.804539	12.835588	0	299.57187	0	39.148643	12.65633	81.768028	19.596598	3.1014678	5.9423227	17.280931	282.29095	5.6876111	46.027912	77.239998	0.81158686	408.13016	583.9621	6.2490001	5.6334095	-242.83707	-1959.8623	57.807968	-9.10254	9.10254	-1.18057	78.518402	10.347889	-5.1601057	58.045322	0.040719416	-11.125605	-0.91706431	6.320724	0.52314728	4.6808066	63.205429	7.6233134	-243.63193	-1931.0192	151.58675	-9.0634298	9.0634298	-1.5422601	2.0928838	10399.895	4.6844068	5.2627568	-223.79704	-1913.5504	47.816811	-9.1841898	9.1841898	-1.20345	691.63306	322.34006	369.293	607.38263	84.250435	818.74377	938.00427	46.952957	119.26051	0.46605647	0.53394353	0.87818623	0.12181377	1.1837834	1.3562165	444.10834	1.1486747	0.096397236	4.2187929	2.0707884	1.3098469	412.59375
0	Clc1cccc(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)c1	165.5	11	0.45454547	0.83333331	6	3.3057525	8.6156197	1107	33	15	34	54.344547	1.598369	12	5	0.1388889	16	36	1	6	0.16666667	18	1	12.54155	9.1188021	6.9781256	4.1487174	0	309.75998	22	0	16	1	0	0	5	0	0	0	24	15.526733	10.828063	10.685872	6.0244045	0	0.46637034	5.5849624	114	1.5298294	1.5423596	-1.5423596	0.12755764	0.21063668	47.254147	47.52219	20.299505	26.509127	0	0	0	61.274521	66.346657	0	31.038883	5.6825762	0	0	0.98142511	0.53719455	0.018574905	0.018574905	0.46280548	0	300.24503	164.34264	5.6825762	5.6825762	141.58496	0	1.545	-1.5420001	1.545	-1.5420001	0.12750809	0.21076524	0.98142511	0.53719455	0.018574905	0.018574905	0.46280548	0	300.24503	164.34264	5.6825762	5.6825762	141.58496	0	0.12750809	0.21076524	16.84375	7.7134986	3.9256198	11.858095	5.3314066	2.6772456	2.8736513	43.841515	18.158484	8.6481514	3	0	0	1	12	32.846104	0	0	9.4210396	214.76862	37.988766	0	3.9519839	0	39.329597	0	47.661102	2.3279202	16.663008	0	148.93436	0	74.802582	8.8559704	0	66.406982	0	18.929667	28.433857	141.14548	2.7567475	72.04583	66	0.78044242	305.92761	396.90308	3.654	2.4613316	-156.88191	-996.94305	177.35625	-8.5411596	8.5411596	-0.89137	63.818226	12.639521	4.4381237	44.126453	0.004167583	-3.5318387	0.18526083	3.1844957	0.42649418	3.6783278	39.688332	3.2228575	-156.20476	-994.17487	140.50877	-8.7807503	8.7807503	-0.98232001	0.31525621	5322.9312	4.1453648	2.3447809	-138.9762	-967.97009	147.19016	-8.7090797	8.7090797	-1.08525	547.21893	276.66245	270.55652	535.91278	11.306203	427.44348	417.19815	6.1059203	10.245317	0.50557905	0.49442095	0.97933882	0.020661205	0.78111964	0.76239711	318.59451	1.0549511	0.004249739	4.0179825	1.9579415	0.26193234	293.625
0	O=C1OC(OC(=O)C1=Cc1oc(cc1)c1ccc(C)cc1)(C)C	165.5	13	0.46153846	0.85714287	7	3.4457119	8.7229471	1283	34	11	39	55.462395	1.4221127	16	5	0.12195122	11	41	3	6	0.14634146	27	0	13.082693	11.041451	7.1923943	5.559401	0	312.32098	23	0	18	0	0	0	0	5	0	0	25	16.61252	12.491199	10.838137	7.3433366	0	0.45137304	5.643856	124	1.5029162	1.889151	-1.889151	0.15994914	0.24106519	40.597015	29.857702	19.125578	1.1085443	0	0	29.416998	93.007744	51.228157	0	0	0	32.141354	2.503756	0.78573602	0.59829056	0.11587503	0.21426398	0.40170944	0.09838894	234.92474	178.88101	34.645111	64.062111	120.10583	29.416998	1.888	-1.8890001	1.888	-1.8890001	0.15995763	0.24086818	0.78573602	0.59829056	0.11587503	0.21426398	0.40170944	0.09838894	234.92474	178.88101	34.645111	64.062111	120.10583	29.416998	0.15995763	0.24086818	17.811199	7.0869246	4.3456788	12.795851	5.0082908	3.0328605	2.7863193	46.358688	25.155312	8.4380951	2	0	0	0	14	27.133842	0	0	0	206.61897	53.845306	0	3.47452	0	15.490929	69.724205	0	8.6343956	12.692922	0	114.4935	17.643185	99.978043	8.3121004	79.231552	0	0	11.819971	8.6343956	105.85911	33.134113	99.978043	65.739998	0.7601555	298.98685	410.86462	4.1609998	4.999474	-178.87418	-1172.6379	-114.66814	-8.83393	8.83393	-1.55871	54.560852	15.761601	-9.5190182	27.142965	0.081905872	-2.1423466	-0.15445906	2.7519257	0.35020354	8.9769144	36.661983	4.5105619	-179.39818	-1163.6276	-132.07529	-8.8559799	8.8559799	-1.40885	0.8228299	5943.4194	4.3623209	4.3559189	-166.79143	-1152.2551	-134.65404	-8.8922501	8.8922501	-1.53504	559.8772	316.48013	243.39706	457.74579	102.13143	597.51453	459.77707	73.083069	137.73744	0.56526703	0.43473294	0.81758243	0.18241756	1.0672241	0.82121056	330.16217	1.0500942	0.024303226	4.807827	1.3391187	0.74951583	297.42188
0	O=C(OC1CCC2(C)C(CCC3C4CCC(O)(C#Cc5ccccc5)C4(C)CCC32)C1)C	165.5	17	0.47058824	0.8888889	9	3.7293208	9.6830769	2962	63	6	70	83.992226	1.1998889	38	8	0.10810811	6	74	1	9	0.12162162	66	1	19.901175	18.637465	12.729331	11.861773	1	434.62	32	0	29	0	0	0	0	3	0	0	36	22.562267	19.85516	15.250586	13.356739	0	0.36708876	6.1699252	184	1.2729902	1.9649354	-1.9649354	0.13196152	0.19133863	153.18318	30.497244	0	0	10.324173	14.708499	0	102.82162	105.87705	0	0	0	13.566921	10.271297	0.88924444	0.52699578	0.054024287	0.11075556	0.47300419	0.056731269	392.37912	232.5369	23.838217	48.870888	208.7131	25.032671	1.966	-1.965	1.966	-1.965	0.13173957	0.1913486	0.88924444	0.52699578	0.054024287	0.11075556	0.47300419	0.056731269	392.37912	232.5369	23.838217	48.870888	208.7131	25.032671	0.13173957	0.1913486	23.728395	8.8966837	4.078125	20.439249	7.6248517	3.4827054	4.8701949	78.784134	44.415867	12.712023	2	0	0	1	28	13.566921	0	0	0	360.66248	17.212255	13.566921	5.743608	25.385227	7.7454643	41.330753	34.061146	20.82876	0	0	88.215919	169.81564	99.978043	12.55508	34.862103	25.385227	17.643185	43.71537	0	258.03159	7.7454643	99.978043	46.529999	0.67517382	441.25	643.71576	7.4229999	4.5824504	-225.39108	-2093.334	-95.260559	-9.3320904	9.3320904	-0.19588	121.87299	29.016785	-2.5185397	62.126972	0.013166863	-3.8897741	0.64500821	11.566843	0.21633363	18.504208	64.645508	4.5310392	-225.95982	-2069.1846	-39.335258	-9.2290602	9.2290602	-0.32644999	0.71752113	12469.808	5.3564248	4.0174379	-212.60953	-2068.5613	-90.42234	-9.4648504	9.4648504	-0.26710999	729.4895	508.29422	221.19528	637.94086	91.548645	999.30646	434.64871	287.09894	564.65771	0.69678074	0.30321929	0.87450314	0.12549686	1.3698709	0.59582591	475.50214	0.96012145	0.06732022	4.835444	1.5824506	1.2546111	452.67188
0	O=C(OC1CCC2(C)C(CCC3C4CCC(OC(=O)C)(C#Cc5ccccc5)C4(C)CCC32)C1)C	165.5	17	0.47058824	0.8888889	9	3.7445452	9.964592	3654	68	6	75	92.704193	1.2360559	40	10	0.12658228	6	79	2	11	0.1392405	70	1	21.770456	20.137465	13.618097	12.361773	1	476.65698	35	0	31	0	0	0	0	4	0	0	39	24.846724	21.43251	16.667088	13.934089	0	0.34185782	6.2854023	198	1.3286222	2.1477318	-2.1477318	0.12126943	0.14530443	184.72702	30.497244	0	0	0	29.416998	0	102.82162	105.87705	0	0	0	29.637598	2.503756	0.87320137	0.49608511	0.066205136	0.1267986	0.50391489	0.060593475	423.92294	240.84004	32.141354	61.558353	244.64127	29.416998	2.1489999	-2.1470001	2.1489999	-2.1470001	0.12098651	0.14531904	0.87320137	0.49608511	0.066205136	0.1267986	0.50391489	0.060593475	423.92294	240.84004	32.141354	61.558353	244.64127	29.416998	0.12098651	0.14531904	26.60092	10.285	4.8188233	22.590157	8.69032	4.0568285	5.6090198	84.43972	49.47628	13.769256	2	0	0	0	29	27.133842	0	0	0	390.07092	34.424511	0	6.3144078	0	15.490929	76.192856	34.061146	20.82876	0	0	88.215919	169.81564	133.30406	13.5098	69.724205	0	17.643185	43.71537	0	258.03159	15.490929	133.30406	52.599998	0.68495822	485.48129	695.89209	8.0120001	4.5164065	-251.54309	-2393.4636	-109.9053	-9.1897802	9.1897802	-0.10127	610.39868	353.02872	-4.3440504	147.05765	0.27967528	-4.2171774	-0.45168132	92.360535	0.41457668	19.434341	151.13959	3.7267559	-252.25632	-2329.1001	-81.04583	-9.1236601	9.1236601	-0.23601	0.75250357	13569.492	5.3355451	4.0330839	-236.94136	-2365.574	-118.92329	-9.3261499	9.3261499	-0.18038	784.68976	562.59528	222.0945	697.13513	87.554611	1209.0172	476.83688	340.50076	732.1803	0.7169652	0.28303477	0.88842136	0.11157864	1.5407583	0.60767567	517.83191	0.95750308	0.073506571	4.6013746	2.3250127	1.2475291	497.8125
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1ccccc1)c1ccc(OC)cc1	165.5	14	0.5	1	7	3.4443214	9.1031218	1651	45	12	40	65.253891	1.6313473	14	5	0.11627907	12	43	4	5	0.11627907	27	0	13.786522	10.850853	7.9688582	5.4314094	0	350.32999	26	0	19	0	0	0	2	5	0	0	29	18.258783	12.560114	12.613392	7.4494896	0	0.42228913	5.8579812	142	1.4423802	2.2056506	-2.2056506	0.12106941	0.15773611	31.471582	70.608086	6.6995511	4.9049287	21.408051	12.949531	0	49.019615	61.274521	10.885262	0	5.9023595	40.700764	2.503756	0.73780358	0.53493965	0.15426503	0.26219639	0.46506035	0.10793138	234.86356	170.28627	49.106876	83.464462	148.04173	34.357582	2.2060001	-2.2049999	2.2060001	-2.2049999	0.12103354	0.15782313	0.73780358	0.53493965	0.15426503	0.26219639	0.46506035	0.10793138	234.86356	170.28627	49.106876	83.464462	148.04173	34.357582	0.12103354	0.15782313	19.322235	8.1632652	3.5603333	13.668149	5.6878119	2.453917	2.9900715	48.985104	23.990898	9.2702856	4	0	0	0	13	51.586025	0	0	0	190.81049	64.621315	0	1.8223	14.124202	18.961926	65.411842	0	31.458588	54.78373	0	158.78867	0	8.0001755	9.2057505	82.805412	30.39975	7.53511	14.897653	2.7567475	158.78867	18.961926	35.383869	85.269997	0.79958487	318.328	438.13986	2.0239999	3.2491324	-201.0569	-1410.6029	-22.81155	-8.70327	8.70327	-0.82707	329.91495	178.26617	-5.5123944	86.313301	0.53139317	-1.2270237	-2.332521	60.37965	1.1545436	8.6934538	91.4384	3.3369036	-201.52231	-1413.2451	-32.527988	-8.6725502	8.6725502	-0.77689999	0.56838	5789.9072	4.0653424	1.658525	-184.50636	-1310.4659	-31.21031	-8.6485596	8.6485596	-0.90333003	570.26337	308.46478	261.79861	445.0957	125.16766	680.47327	577.26593	46.666168	103.20737	0.54091632	0.45908368	0.780509	0.21949098	1.1932614	1.0122795	341.89642	1.1161449	0.043955337	4.1662846	1.8551021	0.8734836	313.875
0	[S+2]([O-])([O-])(OC1CCC2(C)C(CCC3C4CC(=O)CC4(C)CCC32)C1)c1ccc(C)cc1	165.5	16	0.5	1	8	3.6854274	9.5904045	2727	60	6	67	90.099243	1.3447648	36	6	0.084507041	6	71	1	6	0.084507041	64	0	19.917852	17.060114	13.531763	10.979565	0	444.63599	31	0	26	0	0	0	0	4	0	1	35	22.018297	17.81119	14.605758	11.97793	0	0.37643659	6.129283	182	1.2430484	1.8304489	-1.8304489	0.16249149	0.16246374	183.30972	17.061544	19.971302	0	0	4.1846013	0	106.37522	37.495354	0	0	32.016521	18.512018	0	0.86939675	0.46404135	0.1206144	0.13060327	0.53595865	0.009988872	364.21313	194.39911	50.528542	54.713142	224.52716	4.1846013	1.835	-1.8279999	1.835	-1.8279999	0.16185287	0.16247265	0.86939675	0.46404135	0.1206144	0.13060327	0.53595865	0.009988872	364.21313	194.39911	50.528542	54.713142	224.52716	4.1846013	0.16185287	0.16247265	22.775511	8.0452805	3.9669421	21.493565	7.5773048	3.7307498	5.2536545	75.872551	48.705452	12.312477	4	0	0	0	25	50.528542	0	0	0	317.4216	19.971302	0	5.6807199	0	53.859299	47.459427	0	20.82876	1.5507339	0	70.572739	169.81564	99.978043	11.99718	80.579315	0	19.193918	9.6542244	0	240.38838	5.6876111	108.5612	60.439999	0.7263571	418.92627	612.1452	5.6020002	6.2836676	-229.92805	-2086.1926	-171.85851	-10.28634	10.28634	-0.76533002	97.658966	23.820045	-4.9698124	54.204647	0.01722472	-8.1094828	0.36076406	10.112829	0.53545928	9.1434574	59.174461	6.8330417	-231.78041	-2057.8069	31.06303	-10.31223	10.31223	-1.6278501	1.7701659	11435.406	5.0713491	6.1697431	-216.72786	-2051.5383	-166.50369	-10.30878	10.30878	-0.67234999	696.11975	484.83069	211.28903	593.2019	102.91785	889.66431	386.23636	273.54166	503.42798	0.69647604	0.30352399	0.85215497	0.14784503	1.2780335	0.55484188	462.98831	1.0202826	0.090410694	4.7495513	1.5496817	1.4281126	435.79688
0	OC1CCC2C3CCC4CCCCC4(C)C3CCC21C	165.8	9	0.44444445	0.80000001	5	2.830241	8.3768663	689	42	0	52	55.712242	1.0713893	32	3	0.054545455	0	55	0	3	0.054545455	55	0	13.405033	12.957819	9.2361622	8.9779634	0	276.46399	20	0	19	0	0	0	0	1	0	0	23	13.957819	12.957819	9.5553141	8.9779634	0	0.51481563	5.523562	120	1.6442449	1.1360315	-1.1360315	0.18467802	0.34439069	127.96158	9.1703148	0	0	10.324173	0	0	69.610504	54.89798	0	0	0	0	7.7675405	0.93532485	0.47286683	0.027767783	0.064675145	0.52713317	0.03690736	261.64038	132.27603	7.7675405	18.091713	147.45607	10.324173	1.143	-1.135	1.143	-1.135	0.18372704	0.34449339	0.93532485	0.47286683	0.027767783	0.064675145	0.52713317	0.03690736	261.64038	132.27603	7.7675405	18.091713	147.45607	10.324173	0.18372704	0.34449339	13.648394	4.4967132	1.7563776	13.648394	4.4967132	1.7563776	3.0686452	55.579376	34.982624	8.229351	1	0	0	1	19	0	0	0	0	234.19452	0	13.566921	4.7800999	25.385227	0	6.4686494	0	17.643185	0	0	0	188.68405	66.652031	8.2350798	0	25.385227	17.643185	6.4686494	0	188.68405	0	66.652031	20.23	0.64146513	279.73209	430.98834	5.2490001	1.4016583	-138.6266	-1190.0573	-111.84769	-10.1724	10.1724	3.30844	79.383911	14.171542	-0.038483474	40.717876	0	-1.5093172	0.28487179	9.3421717	0.036193755	14.867447	40.756359	1.2693707	-139.05278	-1167.6786	-59.555012	-11.03326	11.03326	2.8675101	0.33666852	2933.7939	3.2575831	1.3599393	-131.86653	-1172.0676	-96.557899	-10.42695	10.42695	3.1059501	494.82104	404.66187	90.159187	457.04962	37.771435	462.5285	102.33068	314.50269	360.19785	0.81779438	0.18220565	0.92366648	0.07633353	0.93473893	0.20680341	320.00223	0.89647341	0.15959856	3.0020461	1.5645894	1.1993111	308.39062
0	O=C1C2(CCCCC2)C(=O)C21CCCCC2	166	8	0.5	1	4	2.6617434	7.7209449	392	28	0	36	44.375771	1.2326603	20	0	0	0	38	2	0	0	36	0	9.8875647	9.0710678	6.8224621	6.4142137	0	220.312	16	0	14	0	0	0	0	2	0	0	18	11.225768	9.2257681	7.7236147	6.5689139	0	0.58587331	5.1699252	92	1.8112595	1.0388333	-1.0388333	0.15379916	0.28428689	85.307716	0	0	16.917038	0	0	0	34.805252	52.207878	0	0	0	27.133842	0	0.87459618	0.52755028	0.12540382	0.12540382	0.47244969	0	189.23788	114.14697	27.133842	27.133842	102.22476	0	1.046	-1.04	1.046	-1.04	0.15296367	0.28365386	0.87459618	0.52755028	0.12540382	0.12540382	0.47244969	0	189.23788	114.14697	27.133842	27.133842	102.22476	0	0.15296367	0.28365386	11.111111	3.75	1.3161157	9.8559999	3.2980409	1.1500744	2.0315931	39.579861	23.78014	6.2820206	2	0	0	0	12	27.133842	0	0	0	158.08495	16.917038	0	3.0392001	0	11.375222	47.724434	0	0	0	0	0	188.68405	0	6.105	47.724434	0	0	0	0	188.68405	11.375222	0	34.139999	0.69592583	216.37173	316.57397	3.6400001	0.023452079	-117.49641	-792.2937	-89.767601	-10.00026	10.00026	0.45098001	3.5315762	3.7395523	1.0654294	15.051741	0.0000124	-2.1290138	-0.9506495	2.5472879	0.023557302	-16.856367	13.986311	0.046195239	-117.90512	-783.30737	-92.136757	-10.35308	10.35308	0.30157	0.000447124	1727.1632	2.799933	0.008544004	-110.82058	-780.38904	-95.077553	-10.21656	10.21656	0.37608001	431.50662	310.72638	120.78024	380.34299	51.163635	325.01981	125.61145	189.94615	199.40836	0.72009647	0.27990356	0.88143027	0.11856975	0.75322086	0.2910997	253.67392	0.9375602	0.1175573	2.8622937	1.3362176	0.98138404	234.98438
0	O=C(Nc1cccc2c(N)cccc12)C	166	7	0.42857143	0.75	4	2.6549256	7.5296488	348	22	10	27	40.342861	1.4941801	12	4	0.14285715	11	28	1	4	0.14285715	16	0	8.4497004	6.9641018	4.7308331	3.7380338	0	200.241	15	0	12	0	0	0	2	1	0	0	16	10.836499	8.1293917	7.1815405	5.2103434	0	0.59002918	5	76	2.0191188	1.205181	-1.205181	0.18432814	0.27035671	49.360016	25.592316	17.238026	8.6190128	12.949531	0	0	24.509808	49.019615	0	0	0	13.566921	6.7880106	0.8396073	0.45214257	0.098028377	0.1603927	0.54785746	0.062364321	174.33879	93.884354	20.354931	33.304462	113.7589	12.949531	1.204	-1.206	1.204	-1.206	0.18438539	0.27031508	0.8396073	0.45214257	0.098028377	0.1603927	0.54785746	0.062364321	174.33879	93.884354	20.354931	33.304462	113.7589	12.949531	0.18438539	0.27031508	11.484375	4.8884296	2.5714285	8.0483751	3.3295536	1.7106938	1.7864997	32.123516	14.076484	5.9784222	1	0	0	2	9	13.566921	0	0	23.425066	128.6765	26.348633	0	2.3803999	32.897186	23.269535	23.862217	0	0	0	0	111.00504	0	38.839512	6.2664099	23.862217	0	0	0	28.670174	138.75629	5.2587838	33.326015	55.119999	0.71036965	207.64326	281.88281	1.743	3.3333375	-105.61874	-603.31335	5.7378402	-7.94559	7.94559	-0.27480999	59.406345	8.9378557	-2.5445142	34.903339	0.0000662	-2.7772057	0.47250137	5.8453827	0.11652096	9.2472	37.447857	3.4714868	-105.7976	-599.50232	12.59281	-8.0981598	8.0981598	-0.4316	0.51225227	1742.2845	2.9497354	3.0231659	-96.472176	-588.7547	-1.81661	-8.0662603	8.0662603	-0.47231001	405.93146	265.45435	140.47713	352.58301	53.348446	319.60703	169.41542	124.9772	150.1916	0.65393877	0.3460612	0.86857772	0.1314223	0.78734231	0.41734982	224.10725	0.97064483	0.006896047	2.9288585	1.7545965	0.24321957	206.29688
0	O=C1C(=CNc2ccccc2)C2CCC1(C)C2(C)C	166	9	0.44444445	0.80000001	5	3.0061815	8.1848125	693	33	6	40	51.151588	1.2787898	21	5	0.11904762	6	42	2	6	0.14285715	34	0	11.863914	10.955666	7.0313101	6.2885108	0	255.36099	19	0	17	0	0	0	1	1	0	0	21	13.673362	11.966255	8.9661617	7.4805636	0	0.51875818	5.3923173	108	1.6347822	1.1103004	-1.1103004	0.1502167	0.26276386	68.623497	25.592316	8.6190128	8.458519	0	0	0	58.658348	93.007744	0	0	0	13.703812	0	0.95046753	0.59772992	0.049532462	0.049532462	0.40227008	0	262.95944	165.3699	13.703812	13.703812	111.29334	0	1.114	-1.112	1.114	-1.112	0.14991023	0.26258993	0.95046753	0.59772992	0.049532462	0.049532462	0.40227008	0	262.95944	165.3699	13.703812	13.703812	111.29334	0	0.14991023	0.26258993	13.959184	4.7768593	2	11.114812	3.7517219	1.5540338	2.19472	45.824654	24.575348	7.7138634	1	0	0	1	15	13.566921	0	0	5.6825762	223.60139	15.158071	0	4.0075998	0	23.698362	23.862217	0	4.4107962	3.185575	0	105.43027	37.736813	102.73479	7.77667	23.862217	0	4.4107962	3.185575	20.767498	143.16708	5.6876111	99.978043	29.1	0.6696009	276.66324	381.36298	2.875	2.5463936	-129.623	-873.16974	78.881332	-8.3012304	8.3012304	-0.091770001	335.54858	219.99373	0.56123114	63.197166	0.20034993	-2.2118697	-5.2674189	45.609776	0.35821882	12.791121	62.440708	2.110348	-130.04773	-919.18134	20.80702	-8.6631603	8.6631603	-0.14814	0.5949223	3204.6516	3.5425267	1.1317645	-121.00267	-894.48376	67.208519	-8.2712803	8.2712803	-0.39058	511.797	316.46274	195.33424	485.16641	26.630566	352.53949	217.21169	121.12849	135.3278	0.61833644	0.38166353	0.94796658	0.052033454	0.6888268	0.42440987	302.91278	0.92130917	0.13157776	3.4815965	1.3840824	1.262902	277.17188
0	O=C1C=C(NCc2ccc(N(C)C)cc2)C(=O)c2ccccc12	166	13	0.46153846	0.85714287	7	3.4699495	8.7181368	1304	37	12	41	59.890358	1.4607404	18	6	0.13953489	12	43	3	6	0.13953489	28	0	13.166969	11.403259	7.4594569	5.3296213	1	306.36499	23	0	19	0	0	0	2	2	0	0	25	16.396976	13.112519	11.058551	7.5075679	0	0.45137304	5.643856	120	1.4722319	1.6043649	-1.6043649	0.12745981	0.17901479	70.686951	45.088024	8.6190128	8.458519	8.458519	0	0	73.195724	73.529427	0	0	0	27.270733	0	0.88668418	0.55183023	0.086489484	0.11331579	0.44816977	0.026826305	279.57767	173.99588	27.270733	35.729252	141.31102	8.458519	1.6	-1.603	1.6	-1.603	0.1275	0.1790393	0.88668418	0.55183023	0.086489484	0.11331579	0.44816977	0.026826305	279.57767	173.99588	27.270733	35.729252	141.31102	8.458519	0.1275	0.1790393	17.811199	7.9200001	4.1587901	12.623818	5.5178261	2.8597941	3.0285232	49.246273	24.233727	9.0457125	2	0	0	1	15	27.133842	0	0	5.6825762	237.0005	30.316141	0	3.0717001	21.135065	11.375222	0	0	57.281158	68.551125	0	158.78867	0	21.196325	9.0999699	47.724434	0	21.135065	12.313473	2.7567475	177.22824	11.375222	65.794373	49.41	0.70983887	315.30692	431.59793	3.079	4.9296832	-161.88618	-1095.8116	25.12599	-8.3417997	8.3417997	-1.16917	78.106941	16.391544	0.54895395	53.573811	0.007804768	-2.548419	1.4731489	3.7981749	0.27975047	2.8624604	53.024857	3.7768393	-162.19046	-1089.8901	21.08029	-8.5166197	8.5166197	-1.08076	0.024598988	6365.2075	4.5581303	3.0810301	-149.1279	-1074.2069	1.1768	-8.5715399	8.5715399	-1.27197	573.52234	345.79318	227.72914	506.21121	67.311111	553.26904	365.0498	118.06403	188.21925	0.60292888	0.39707112	0.88263559	0.11736441	0.96468621	0.63650501	333.37323	0.97215331	0.04929233	4.7135248	1.4221191	1.046491	315.14062
0	O=[N+]([O-])c1ccc(cc1)C=NNc1ccccc1	166	12	0.5	1	6	3.3849092	7.9777241	740	22	12	29	47.967098	1.6540378	11	4	0.13333334	12	30	2	5	0.16666667	16	0	9.4844265	7.2735028	5.3412867	4.0207257	0	241.25	18	0	13	0	0	0	3	2	0	0	19	12.794683	8.8031187	8.7540197	5.857738	0	0.52150291	5.2479277	86	1.5553571	1.2672997	-1.2672997	0.21396807	0.20384255	47.955273	46.681892	0	8.6190128	0	6.6995511	0	51.228157	36.764713	0	3.8753545	9.4210396	33.931049	0	0.79585427	0.55152333	0.17682025	0.20414571	0.44847667	0.027325472	195.1244	135.22031	43.352089	50.05164	109.95573	6.6995511	1.2690001	-1.266	1.2690001	-1.266	0.21355398	0.20379147	0.79585427	0.55152333	0.17682025	0.20414571	0.44847667	0.027325472	195.1244	135.22031	43.352089	50.05164	109.95573	6.6995511	0.21355398	0.20379147	14.409972	7.5555553	4.8979592	9.586792	4.89325	3.1092246	2.6061428	35.118725	13.941277	6.8327804	1	0	0	1	12	9.4210396	0	0	9.4210396	168.81253	47.330151	0	3.0408001	0	24.973845	17.214357	50.935009	3.185575	16.663008	0	158.78867	0	5.513495	7.07551	7.0856161	16.663008	50.935009	3.185575	23.401724	158.78867	0	17.214357	70.209999	0.76079619	245.17604	317.10202	3.8659999	7.052527	-133.22289	-741.2204	97.806053	-8.6251097	8.6251097	-1.2633801	55.812649	8.9310932	-1.2883654	39.135433	0.000229473	-7.0939069	0.91389054	3.0592406	0.24411434	3.7727628	40.423798	6.2591052	-133.45311	-738.13165	102.76293	-8.8324699	8.8324699	-1.49166	1.2945068	4281.853	4.2129102	6.6012406	-120.50183	-720.11639	81.385246	-8.8815203	8.8815203	-1.44459	473.64542	255.08307	218.56235	383.35611	90.289314	323.70041	276.69992	36.520729	47.000492	0.53855282	0.46144718	0.80937362	0.19062638	0.68342352	0.58419216	260.59882	1.0248241	0.00000521	3.9962173	1.5057174	0.009120292	235.40625
0	O=C1CCC2(C)C(C1)CC(OC(=O)C)C1C3CCC(C(C)CCC(=O)OC)C3(C)C(=O)CC12	166	15	0.46666667	0.875	8	3.5273428	9.8208075	2911	66	0	73	95.088333	1.3025799	40	12	0.15789473	0	76	4	12	0.15789473	72	0	20.854902	18.405413	12.809585	10.940889	1	460.61099	33	0	27	0	0	0	0	6	0	0	36	24.129028	18.714813	15.516947	11.275694	0	0.3512581	6.1699252	184	1.6262792	2.2992458	-2.2992458	0.11391313	0.13853323	232.10448	21.966473	16.917038	0	0	29.416998	0	43.506565	56.243034	0	0	0	54.267685	5.0075121	0.80695158	0.34613514	0.12901905	0.19304842	0.65386486	0.064029366	370.73761	159.0248	59.275196	88.692192	300.405	29.416998	2.2939999	-2.299	2.2939999	-2.299	0.11421099	0.13875598	0.80695158	0.34613514	0.12901905	0.19304842	0.65386486	0.064029366	370.73761	159.0248	59.275196	88.692192	300.405	29.416998	0.11421099	0.13875598	26.074074	9.8061228	4.5	23.276815	8.7218218	3.9916799	6.1520066	79.003723	51.392281	12.538986	4	0	0	0	23	54.267685	0	0	0	317.27844	51.341549	0	4.5243001	0	26.86615	123.91729	0	26.464777	35.383869	0	0	169.81564	133.30406	12.1965	117.44864	0	26.464777	6.4686494	0	169.81564	26.86615	168.68793	86.739998	0.71530372	459.42978	643.93762	3.5610001	5.2916322	-257.26666	-2503.5222	-283.53125	-10.37868	10.37868	0.68467999	127.0935	38.381756	-3.760453	53.092056	0.38570002	-5.0455422	0.81321591	12.961084	1.5107884	21.459688	56.852509	0							1.0035862	8372.7158	4.2634974	4.9309216	-241.98204	-2474.7654	-279.2561	-10.5669	10.5669	0.59542	692.89447	506.62292	186.27159	545.56891	147.32559	1162.193	428.23837	320.35132	733.95459	0.73116893	0.2688311	0.78737658	0.21262342	1.6773015	0.61804271	485.26477	0.98185128	0.21641962	3.5055783	2.149734	1.6308273	469.125
0	O=C1NN(c2ccccc2)C(=O)C1=C(C)C	166	8	0.5	1	4	2.7690651	7.7127905	419	24	6	28	44.566837	1.5916728	12	3	0.10344828	6	29	3	4	0.13793103	20	0	9.1504612	7.3867512	4.9897523	3.6606836	1	216.23999	16	0	12	0	0	0	2	2	0	0	17	11.706742	8.4222851	7.6090608	4.9711971	0	0.56510133	5.0874629	82	2.0250132	1.3997489	-1.3997489	0.20191824	0.18978402	25.592316	28.026482	2.2085397	8.6190128	0	25.899061	0	62.005161	38.973251	0	0	0	31.009195	0	0.74404049	0.59364825	0.13947184	0.25595954	0.40635175	0.1164877	165.42476	131.98761	31.009195	56.908257	90.345413	25.899061	1.398	-1.4	1.398	-1.4	0.20243205	0.19	0.74404049	0.59364825	0.13947184	0.25595954	0.40635175	0.1164877	165.42476	131.98761	31.009195	56.908257	90.345413	25.899061	0.20243205	0.19	12.456747	5.1041665	2.4882812	8.8688946	3.543406	1.6947877	1.964131	32.925514	16.354485	6.081131	2	0	0	1	9	27.133842	0	0	9.4210396	142.27646	32.598614	0	1.4008	20.89002	10.517568	47.724434	0	0	6.37115	0	88.215919	0	69.408775	6.0444698	47.724434	0	20.89002	6.37115	2.7567475	88.215919	10.517568	66.652031	49.41	0.74211645	222.33302	291.38284	1.303	1.6385808	-119.41407	-688.78418	19.94471	-8.6550102	8.6550102	-0.85440999	52.994682	20.469076	1.1859388	30.643513	0.000225672	-4.205471	0.88811535	2.9127524	0.71665132	-1.9189984	29.457575	1.1178144	-119.73083	-686.33203	-4.4428601	-8.8190498	8.8190498	-1.02731	0.16394021	2053.3474	3.0815074	0.40692753	-109.14722	-671.27112	-10.33247	-8.6147003	8.6147003	-0.81103998	423.11832	240.82295	182.29536	343.73557	79.382759	336.67047	255.21352	58.527584	81.45697	0.56916219	0.43083781	0.81238639	0.18761362	0.79568875	0.6031729	233.91827	1.0210536	0.010155244	3.3234513	1.5436895	0.33491492	211.78125
0	O=[N+]([O-])c1cc2CCC(=O)Nc2c([N+](=O)[O-])c1CCC(=O)OC	166	10	0.5	1	5	3.0718322	8.7975035	1108	38	6	36	65.499496	1.8194305	13	7	0.1891892	6	37	4	7	0.1891892	27	0	12.157943	7.9057775	6.6896949	3.9915638	1	323.26099	23	0	13	0	0	0	3	7	0	0	24	17.145901	8.5769854	10.845443	4.7828231	0	0.43892586	5.5849624	116	2.212615	2.2430851	-2.2430851	0.13555326	0.14290786	88.778275	25.117613	8.9080906	8.6190128	12.949531	21.408051	6.6995511	19.611166	0	0	0	0	94.995941	2.6406472	0.52129662	0.40468234	0.33699411	0.47870341	0.59531766	0.1417093	151.03416	117.24775	97.636581	138.69371	172.48012	41.057133	2.243	-2.243	2.243	-2.243	0.13553277	0.1431119	0.52129662	0.40468234	0.33699411	0.47870341	0.59531766	0.1417093	151.03416	117.24775	97.636581	138.69371	172.48012	41.057133	0.13553277	0.1431119	19.326389	8.3927336	4.5454545	14.454548	6.1876717	3.3148561	3.8886955	40.462311	21.215691	7.4974899	2	0	0	1	10	27.133842	0	0	5.6825762	127.17405	118.12254	0	1.49324	0	45.18623	58.724319	101.87002	6.37115	73.120682	0	17.643185	37.736813	8.2702427	7.7038498	72.895554	0	101.87002	6.37115	26.280993	93.116806	13.004248	35.383869	147.03999	0.89030951	289.72787	363.08835	1.0829999	4.5835528	-203.87029	-1324.2057	-97.028023	-10.21486	10.21486	-1.67046	58.402088	10.108599	-9.0708933	29.603294	0.27206698	-11.095016	1.7707897	3.6478729	1.6427915	12.999464	38.674187	4.7321167	-204.48245	-1308.371	-67.703308	-10.3374	10.3374	-1.7858599	1.0310887	4203.7544	3.6061354	4.6367965	-185.50621	-1293.6702	-120.30167	-10.12318	10.12318	-1.75246	511.29819	294.89966	216.39851	278.58264	232.71555	661.45996	485.3819	78.501137	176.07805	0.57676649	0.42323351	0.54485357	0.45514643	1.2936872	0.94931275	305.90692	1.2201406	0.048812963	3.4617164	1.707912	0.76481974	264.9375
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1	166	13	0.46153846	0.85714287	7	3.4532185	9.6537209	2536	53	23	45	78.21315	1.73807	14	6	0.125	23	48	2	6	0.125	23	0	16.651566	12.082904	10.520663	6.8927345	0	434.42798	31	0	22	0	0	0	2	6	0	1	34	22.009861	14.518297	14.891884	9.9326534	0	0.36875206	6.0874629	166	1.5412951	2.7520828	-2.7520828	0.12254055	0.16940534	53.436695	63.743439	0	0	8.458519	26.042223	4.1846013	24.509808	115.43729	0	0	0	47.497971	37.918884	0.67446846	0.59115046	0.22405629	0.32553151	0.40884954	0.10147523	257.12723	225.36395	85.416855	124.1022	155.86548	38.685345	2.7520001	-2.7509999	2.7520001	-2.7509999	0.12245639	0.16939294	0.67446846	0.59115046	0.22405629	0.32553151	0.40884954	0.10147523	257.12723	225.36395	85.416855	124.1022	155.86548	38.685345	0.12245639	0.16939294	24.134949	10.508121	5.2394743	17.253458	7.4213557	3.667551	4.1304531	57.967102	25.910898	11.425847	4	0	0	0	19	56.468704	0	0	0	238.13324	76.662346	0	4.3136001	0	80.541512	6.8792672	50.935009	29.804539	12.835588	0	255.63898	0	2.7567475	11.03617	88.853638	19.596598	54.036476	5.9423227	11.391144	247.00458	5.6876111	6.8792672	123.06	0.83561361	381.22943	519.89099	4.3330002	7.9743896	-239.85559	-1825.9946	52.156712	-10.15971	10.15971	-1.7140599	74.644699	13.428294	-5.7272811	50.033463	0.058898922	-18.992804	0.22523372	5.2754426	2.847549	5.6233692	55.760742	9.320405	-241.62093	-1804.2705	160.70805	-9.9141998	9.9141998	-1.83479	2.5634251	8219.791	4.349822	7.9008484	-220.56366	-1777.7478	30.49774	-10.17401	10.17401	-1.7125601	656.52032	328.90512	327.61517	484.58264	171.93765	905.14691	901.26935	1.2899472	3.8775499	0.5009824	0.4990176	0.73810762	0.26189235	1.3787036	1.3727974	406.91794	1.1596342	0.10507718	3.8049798	2.4278157	1.2334074	374.625
0	O.OC1=C2C=CC=CC2=NC1c1[nH0]cccc1	166	8	1	0	0	2.7729602	7.7047305	415	24	6	28	44.446472	1.5873741	11	2	0.068965517	6	29	4	2	0.068965517	19	0	8.9604425	7.1188021	5.0186515	3.8660254	0	227.243	17	0	13	0	0	0	2	2	0	0	18	10.957819	8.5436058	7.8601732	5.5580783	0	0.54234898	5.1699252	86	0.0000000503	1.6350172	-1.6350172	0.13273562	0.25104719	18.954454	55.980709	0	6.6995511	30.972517	0	0	36.764713	49.019615	0	0	0	11.365152	20.798864	0.7261548	0.51158315	0.13950656	0.2738452	0.48841688	0.13433862	167.41904	117.94834	32.164017	63.136536	112.60723	30.972517	1.6339999	-1.635	1.6339999	-1.635	0.13280293	0.25076452	0.7261548	0.51158315	0.13950656	0.2738452	0.48841688	0.13433862	167.41904	117.94834	32.164017	63.136536	112.60723	30.972517	0.13280293	0.25076452	13.432098	5.7600002	2.5599999	9.0171566	3.7600737	1.6339871	1.9944218	34.018723	12.749277	6.5274596	4	0	0	2	10	11.365152	0	0	0	139.86707	21.857622	38.197006	1.52969	39.770565	19.542276	0	29.367195	2.7567475	25.214533	0	140.71664	0	0	6.55656	0	33.57106	29.367195	50.956314	0	140.71664	2.7567475	0	45.48	0.74497861	230.55557	305.03293	1.77	2.1212847	-124.35627	-693.42163	32.34602	-9.1233301	8.1672497	-4.9847698	47.96624	15.411193	3.1745563	27.839155	0.011392711	-4.9894495	-1.1365459	2.5696259	2.0359378	3.2714176	24.6646	1.5532019	-124.66041	-686.32239	-5.6540799	-8.89604	8.1037598	-4.9180498	0.40773228	2696.502	3.4447293	1.6719551	-113.58253	-672.65247	13.34245	-9.1613703	8.2128201	-5.0588102	466.38901	288.41742	177.9716	315.21262	151.17639	471.27405	290.98358	110.44582	180.2905	0.61840522	0.38159475	0.67585772	0.32414228	1.0104742	0.62390745	261.70474	1.039865	0.061368342	3.7171001	1.2656956	0.92082363	218.53125
0	FC(F)(F)C(C(=O)Nc1ccccc1)C(F)(F)F	166	8	0.5	1	4	2.8834107	8.062602	596	25	6	25	47.715866	1.9086345	7	5	0.2	6	25	1	5	0.2	18	0	8.6401367	5.4641018	4.6147265	2.7767091	0	271.16	18	0	10	0	6	0	1	1	0	0	18	13.974691	6.2675848	8.121027	3.7271802	0	0.50325835	5.1699252	90	2.6823213	1.8723918	-1.8723918	0.21875854	0.17379455	6.6995511	25.592316	0	8.6190128	12.949531	0	18.091003	24.509808	36.764713	0	71.451813	0	13.566921	0.13689101	0.79510933	0.6705243	0.062751688	0.20489068	0.3294757	0.14213899	173.63721	146.43015	13.703812	44.744347	71.951416	31.040535	1.875	-1.875	1.875	-1.875	0.21866667	0.17333333	0.79510933	0.6705243	0.062751688	0.20489068	0.3294757	0.14213899	173.63721	146.43015	13.703812	44.744347	71.951416	31.040535	0.21866667	0.17333333	16.055555	5.9698215	4.8979592	12.391205	4.5312996	3.6720905	3.1193478	27.511551	16.488449	5.1146216	1	0	0	1	14	13.566921	0	0	5.6825762	170.79382	19.649082	0	3.3659	0	38.788567	23.862217	0	4.4107962	0	0	88.215919	0	92.517426	5.0671701	23.862217	89.760681	19.929829	0	20.767498	88.215919	5.2587838	0	29.1	1.031395	218.38156	262.90607	2.5415201	4.2421007	-208.84944	-1040.7355	-315.78381	-9.2733002	9.2733002	-0.37062001	32.032028	5.913229	-9.5093908	15.711287	0.028439779	-6.7393045	0.17962591	1.6025304	1.164242	8.5969152	25.220678	4.6487861	-207.44972	-1031.4475	-292.73792	-9.4651299	9.4651299	-0.45589	0.73549086	2635.6001	3.1176472	4.492415	-190.46411	-995.0661	-323.52051	-9.30194	9.30194	-0.54286999	408.29926	138.98497	269.31427	377.703	30.596264	260.59683	504.96429	130.3293	244.36745	0.34039977	0.6596002	0.92506415	0.074935876	0.63824958	1.2367504	224.50478	1.3882281	0.047731727	2.9723032	1.3485649	0.64937663	195.32812
0	FC(F)(F)C(C(=O)Nc1ccc(cc1)C(=O)OCC)C(F)(F)F	166	12	0.5	1	6	3.4153109	8.732233	1292	34	6	34	66.549606	1.9573414	11	9	0.2647059	6	34	2	9	0.2647059	26	0	11.58639	7.5938582	6.1794405	3.6444993	0	343.22299	23	0	13	0	6	0	1	3	0	0	23	17.836498	8.4222851	10.463562	4.5841169	0	0.42622864	5.523562	114	2.5749085	2.3954201	-2.3954201	0.17099369	0.13584717	21.704248	44.808994	0	8.6190128	12.949531	14.708499	18.091003	67.767296	0	0	71.451813	0	27.133842	2.6406472	0.73946166	0.58298802	0.10271496	0.26053834	0.41701195	0.15782338	214.35136	168.99359	29.774488	75.523521	120.88129	45.749035	2.398	-2.3989999	2.398	-2.3989999	0.17097582	0.13547312	0.73946166	0.58298802	0.10271496	0.26053834	0.41701195	0.15782338	214.35136	168.99359	29.774488	75.523521	120.88129	45.749035	0.17097582	0.13547312	21.043478	8.3927336	6.4280496	16.513275	6.5082426	4.9399724	4.6727128	37.062721	23.735277	6.8269453	2	0	0	1	16	27.133842	0	0	5.6825762	208.6608	36.861336	0	3.5425999	0	46.534031	34.862103	20.926258	31.458588	0	0	70.572739	0	125.84344	6.6628199	58.724319	89.760681	19.929829	3.185575	20.767498	70.572739	33.930508	33.326015	55.400002	0.98617709	289.87488	348.03381	2.8235199	5.1416292	-255.70476	-1422.8577	-404.47269	-9.5933704	9.5933704	-0.86238003	42.98193	9.4784184	-10.005965	24.501707	0.025571747	-8.2429113	0.66052037	1.8991343	1.1631719	6.4165769	34.507671	5.3446298	-254.49535	-1404.1627	-376.02219	-9.7096996	9.7096996	-0.97223997	0.85898739	6437.5684	4.3308458	5.2616644	-234.03706	-1371.7498	-409.23114	-9.5507898	9.5507898	-0.95361	520.49268	224.08583	296.40686	450.34515	70.147537	537.35779	711.08008	72.321037	173.72226	0.43052638	0.56947362	0.86522859	0.13477141	1.0324023	1.3661673	297.10217	1.3207234	0.023089001	4.3320742	1.3290868	0.65826148	259.875
0	Brc1ccc(NC(=O)C(=O)C)cc1	166	8	0.5	1	4	2.7945561	7.0638723	268	15	6	21	37.709339	1.7956829	8	4	0.19047619	6	21	2	4	0.19047619	13	0	8.589859	5.309401	4.461596	2.5713673	1	242.07199	13	1	9	0	0	0	1	2	0	0	13	9.8449354	6.1378284	6.0922241	3.5436769	0	0.6193822	4.7004399	60	2.2453587	1.0875697	-1.0875697	0.26800874	0.2940352	40.495594	17.061544	0	8.6190128	8.458519	12.949531	0	49.019615	43.624847	0	0	0	27.133842	0.13689101	0.76540279	0.57790625	0.1314256	0.23459722	0.42209375	0.10317162	158.82062	119.9152	27.270733	48.678783	87.584206	21.408051	1.087	-1.087	1.087	-1.087	0.26770929	0.29438823	0.76540279	0.57790625	0.1314256	0.23459722	0.42209375	0.10317162	158.82062	119.9152	27.270733	48.678783	87.584206	21.408051	0.26770929	0.29438823	11.076923	5.0242214	3.7037036	9.53409	4.2658162	3.1084135	3.1285138	26.928345	12.611656	5.3912659	2	0	0	1	7	27.133842	0	0	5.6825762	138.51949	28.107601	0	2.0499001	0	28.957146	47.724434	0	0	0	0	73.627838	0	82.036858	5.4176698	47.724434	0	0	0	23.822603	70.572739	10.946395	79.280106	46.169998	0.9691028	207.4994	249.78981	1.55	1.9342963	-106.80824	-499.78662	-37.706032	-9.0331802	9.0331802	-0.71104002	28.493559	3.7674279	-0.58020234	21.917747	0.000230005	-1.5803002	0.49039167	1.4906654	0.29237163	0.827097	22.49795	1.8973205	-106.77605	-497.57599	-36.59837	-9.0334501	9.0334501	-0.67106003	0.22341332	2934.6206	3.4817991	1.517463	-99.40123	-488.57358	-40.715309	-9.0565004	9.0565004	-0.68458998	398.42526	195.05798	203.36728	320.55035	77.874916	212.02803	221.06023	8.3092928	9.0322018	0.48957235	0.51042765	0.80454326	0.19545677	0.53216511	0.5548349	214.10497	1.2722845	0.008378016	3.0286791	1.2861525	0.27721956	190.26562
0	O=C(Nc1ccccc1CCc1ccccc1)c1ccccc1	166	13	0.46153846	0.85714287	7	3.449861	8.7422552	1316	31	18	42	53.528042	1.2744772	19	6	0.13636364	18	44	1	6	0.13636364	25	0	12.905366	11.997117	7.8099484	7.1058245	0	301.38901	23	0	21	0	0	0	1	1	0	0	25	15.907567	14.200459	11.3265	9.9326534	0	0.45137304	5.643856	114	1.4527429	1.5055841	-1.5055841	0.17025062	0.2138063	25.969635	59.715405	0	8.6190128	0	12.949531	0	58.584419	134.80394	0	0	0	13.566921	0.13689101	0.91521013	0.65880376	0.043594711	0.084789895	0.34119621	0.041195184	287.69241	207.09218	13.703812	26.653343	107.25359	12.949531	1.5089999	-1.508	1.5089999	-1.508	0.16964878	0.21352786	0.91521013	0.65880376	0.043594711	0.084789895	0.34119621	0.041195184	287.69241	207.09218	13.703812	26.653343	107.25359	12.949531	0.16964878	0.21352786	17.811199	9.4746094	5.5	12.209798	6.3731003	3.6465721	3.3832288	51.531067	22.388933	9.5494108	1	0	0	1	19	13.566921	0	0	5.6825762	259.56152	19.649082	0	4.72404	0	23.269535	0	0	33.418941	37.736813	0	247.00458	0	2.7567475	9.4687204	23.862217	0	0	9.5567245	20.767498	284.74139	5.2587838	0	29.1	0.67039216	314.34576	449.57117	4.993	3.4748528	-150.76495	-1085.0869	33.872162	-8.6964197	8.6964197	-0.324	69.474556	5.4288602	-0.7833671	53.487522	0.029936675	-2.6052032	1.068118	5.3899112	0.31382373	4.0702076	54.270889	3.2825956	-150.96391	-1073.5333	43.25563	-8.6407099	8.6407099	-0.39401999	0.46580112	4618.2661	3.9144952	3.3879411	-140.31903	-1066.1417	31.45188	-8.6577902	8.6577902	-0.43748	576.62531	313.53369	263.09164	545.78412	30.841173	473.12234	396.74219	50.442055	76.38015	0.54373902	0.45626098	0.94651437	0.053485639	0.82050216	0.68804157	348.37503	0.9563635	0.057194524	3.1048908	2.7233748	0.74254638	315.14062
0	O=C1N2C=CC=CC2=Cc2ccccc12	166	7	0.42857143	0.75	4	2.553652	7.5372267	326	25	6	24	33.40406	1.3918358	9	0	0	6	26	4	0	0	16	0	8.0516148	7.1961522	4.8529124	3.9433756	0	195.22099	15	0	13	0	0	0	1	1	0	0	17	10.250712	8.6733618	7.3601732	5.7079082	0	0.61261392	5.0874629	82	1.7798995	0.95688206	-0.95688206	0.27532375	0.29644665	18.954454	45.088024	0	0	0	12.949531	0	51.228157	49.019615	0	0	0	13.566921	0	0.86102974	0.59649211	0.071102954	0.13897023	0.40350789	0.067867272	164.29025	113.81469	13.566921	26.516451	76.992012	12.949531	0.95599997	-0.958	0.95599997	-0.958	0.27510461	0.29645094	0.86102974	0.59649211	0.071102954	0.13897023	0.40350789	0.067867272	164.29025	113.81469	13.566921	26.516451	76.992012	12.949531	0.27510461	0.29645094	10.173011	4.1076388	1.7439446	6.4302883	2.5008342	1.0292636	1.0720724	30.783136	12.776863	5.8500986	1	0	0	0	11	13.566921	0	0	0	151.18454	19.649082	0	2.5668001	0	8.3830976	0	0	30.233366	2.7567475	0	140.71664	17.643185	0	5.8868499	23.862217	3.1243138	0	9.1278973	0	140.71664	22.901968	0	20.309999	0.71389586	190.8067	273.45865	2.497	2.5895844	-100.34932	-567.62225	39.571789	-7.94627	7.94627	-0.63058001	46.884682	2.8566926	-0.031642057	39.445553	0.000143252	-2.6070938	1.1511477	3.3381877	0.035206545	0.092958055	39.477192	2.2464855	-100.47179	-564.86926	30.21534	-7.9409599	7.9409599	-0.66733003	0.51606536	1444.3182	2.7199955	2.5403152	-92.523666	-553.3504	25.47275	-8.0126696	8.0126696	-0.80216998	390.95905	213.88222	177.07683	352.59827	38.360775	204.47141	169.6396	36.805386	34.831795	0.54707062	0.45292935	0.90188032	0.098119676	0.52299953	0.43390632	202.24498	0.97215557	0.00000184	2.8241482	1.5769969	0.003828419	200.8125
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1OC)c1ccc(OC)cc1	166	13	0.46153846	0.85714287	7	3.4289811	8.858285	1383	38	17	40	69.390259	1.7347564	16	6	0.13953489	17	43	0	6	0.13953489	26	0	14.079035	10.196153	8.3383255	4.1873927	0	340.40698	24	0	17	0	0	0	4	2	0	1	27	16.518297	11.698306	11.796356	5.9494896	0	0.44886449	5.7548876	130	1.368929	1.8055165	-1.8055165	0.11534738	0.19269386	54.412395	80.897827	13.741035	11.190562	13.166624	0	0	61.274521	56.52533	18.842079	0	3.8753545	0	5.0075121	0.93086487	0.45628607	0.027851807	0.069135129	0.54371393	0.041283324	296.88376	145.5248	8.8828669	22.049492	173.40845	13.166624	1.806	-1.806	1.806	-1.806	0.11517165	0.19269103	0.93086487	0.45628607	0.027851807	0.069135129	0.54371393	0.041283324	296.88376	145.5248	8.8828669	22.049492	173.40845	13.166624	0.11517165	0.19269103	17.415638	7.7091413	3.4855967	13.629498	5.9643822	2.6745234	3.3871474	49.492687	26.243313	9.4379702	2	0	0	1	14	18.842079	0	0	9.4210396	230.63812	46.281738	0	3.1777999	21.999775	52.990814	0	0	3.185575	71.460815	0	146.65897	2.3471277	42.706398	9.3074703	0	57.10236	0.69307917	16.019558	23.401724	141.14548	0	102.98727	61.200001	0.78548282	318.93323	433.37296	3.52	7.2807879	-175.83954	-1224.7937	105.57283	-8.2812405	8.2812405	-0.64708	78.183945	21.526287	1.1937407	45.535294	0.030532848	-2.9476094	-0.62527478	6.4721546	0.26195228	5.2449479	44.341553	6.7175794	-177.73616	-1221.5023	48.246601	-8.6797895	8.6797895	-0.54518002	0.63421375	5859.4766	4.1488733	7.4696517	-159.53421	-1195.0449	80.483192	-8.6805	8.6805	-0.86493999	587.75836	366.58441	221.17398	562.68475	25.073656	662.05145	399.44022	145.41042	262.61121	0.62369913	0.37630087	0.95734018	0.0426598	1.1264006	0.67959934	348.98318	1.0801749	0.104348	4.2330613	1.6142876	1.3674033	315.14062
0	Brc1cc(Br)c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)c(Br)c1	166	11	0.45454547	0.83333331	6	3.1938434	8.6291094	1056	39	6	31	64.521439	2.0813367	9	4	0.125	6	32	4	5	0.15625	22	0	16.112968	7.1547008	8.1990824	2.1547005	0	496.94098	22	3	12	0	0	0	4	3	0	0	23	16.601931	8.0330153	10.234959	2.9663265	0	0.4530769	5.523562	114	1.9831918	1.8758262	-1.8758262	0.1781991	0.14127485	78.826317	15.230323	0	8.6190128	6.6995511	25.899061	17.440542	111.75951	43.624847	0	13.296394	13.566921	27.133842	0	0.74940389	0.57824808	0.11240314	0.25059608	0.42175189	0.13819294	271.35641	209.38152	40.700764	90.739922	152.71481	50.039154	1.877	-1.876	1.877	-1.876	0.17794353	0.141258	0.74940389	0.57824808	0.11240314	0.25059608	0.42175189	0.13819294	271.35641	209.38152	40.700764	90.739922	152.71481	50.039154	0.17794353	0.141258	18.340265	7.2664361	3.7530863	19.280247	7.6575141	3.9620595	6.7108526	43.077137	21.202864	8.912674	4	0	0	1	10	50.121803	0	0	9.4210396	237.04709	56.738708	0	3.0123	0	42.241127	47.724434	0	0	82.457382	0	44.451683	0	164.48125	9.3707705	71.586647	22.911634	0	0	29.810289	35.286369	18.104271	203.65666	82.080002	1.2038858	362.09631	412.78082	3.0480001	2.1642783	-195.43503	-1172.8466	10.72688	-9.3915501	9.3915501	-1.45928	60.308681	16.087046	-2.557096	42.218311	0.059426393	-2.0532823	0.5263027	3.6518302	2.08267	-2.2342362	44.775406	1.4607019	-195.04276	-1171.0315	-14.769	-9.4432402	9.4432402	-1.4591	0.28512076	8227.9326	4.0690494	2.1053097	-179.93501	-1152.2944	-18.54891	-9.2822104	9.2822104	-1.4699399	561.96338	240.70735	321.25601	465.58301	96.380356	451.80771	602.67633	80.548668	150.86861	0.42833281	0.57166719	0.82849354	0.17150648	0.80398071	1.0724477	340.65189	1.6004541	0.015600913	3.6473265	1.8716804	0.45556426	310.5
0	S=C1SC(=Cc2ccccc2O)C(=O)N1CN1CCCCC1	166	12	0.5	1	6	3.3245561	8.6135044	1107	32	6	40	67.818474	1.6954619	18	4	0.095238097	6	42	3	5	0.11904762	33	0	13.828771	9.6293917	8.6316738	4.6547008	0	334.46399	22	0	16	0	0	0	2	2	0	2	24	15.526733	10.664926	10.647867	5.7996597	0	0.46637034	5.5849624	114	1.5371445	1.6558453	-1.6558453	0.16081207	0.21695541	81.898727	60.184158	31.384512	0	10.324173	12.949531	0	41.912434	65.226646	0	0	0	13.566921	7.7675405	0.86283469	0.3950423	0.06560117	0.13716531	0.6049577	0.07156413	280.60648	128.47354	21.334461	44.608166	196.7411	23.273705	1.656	-1.655	1.656	-1.655	0.16062802	0.21691842	0.86283469	0.3950423	0.06560117	0.13716531	0.6049577	0.07156413	280.60648	128.47354	21.334461	44.608166	196.7411	23.273705	0.16062802	0.21691842	16.84375	7.7134986	4.1103301	15.416777	7.0288429	3.7334998	4.92555	49.766273	28.015726	9.2288008	4	0	0	1	14	44.951431	0	0	0	218.01125	32.059727	13.566921	2.5808001	25.385227	11.507411	23.862217	54.889908	3.185575	1.5507339	0	70.572739	74.248398	82.654999	9.3411798	23.862217	31.633854	0	9.9797373	0	127.17796	77.791878	77.411568	75.870003	0.79273582	325.21463	421.91107	3.217	2.8302064	-162.12288	-1132.6456	-0.60303003	-8.7609596	8.7609596	-1.15391	39.685051	9.7593946	0.25844029	36.456097	0.078006394	-2.5280542	0.44832015	3.1886313	0.28611177	-10.245397	36.197655	3.3388839	-165.48326	-1129.5936	-22.35305	-9.1714602	9.1714602	-0.91877002	0.65939885	5096.353	3.9035079	3.3155847	-149.86189	-1104.9412	-2.9987299	-9.0362301	9.0362301	-1.64656	568.81592	391.27005	169.77937	492.38501	76.430893	647.94318	280.98486	221.49068	366.95834	0.68786764	0.2984786	0.86563158	0.13436842	1.1391088	0.49398208	344.03397	1.087522	0.070132211	4.1524858	1.4845262	1.0996815	307.54688
0	S=C1SC(=Cc2ccccc2O)C(=O)N1CN1CCOCC1	166	12	0.5	1	6	3.3245561	8.6135044	1107	32	6	38	68.062996	1.7911315	16	4	0.1	6	40	3	5	0.125	31	0	13.529912	8.9222851	8.2090235	3.6547005	0	336.436	22	0	15	0	0	0	2	3	0	2	24	15.526733	9.957819	10.647867	4.7996597	0	0.46637034	5.5849624	114	1.5371445	1.8977673	-1.8977673	0.14031219	0.19878149	56.306408	107.14829	31.384512	0	10.324173	12.949531	0	24.509808	56.52533	0	0	0	13.566921	10.271297	0.85413647	0.3246991	0.073805667	0.14586355	0.6753009	0.072057873	275.87436	104.87335	23.838217	47.111919	218.11292	23.273705	1.895	-1.896	1.895	-1.896	0.1403694	0.19883966	0.85413647	0.3246991	0.073805667	0.14586355	0.6753009	0.072057873	275.87436	104.87335	23.838217	47.111919	218.11292	23.273705	0.1403694	0.19883966	16.84375	7.7134986	4.1103301	15.416777	7.0288429	3.7334998	4.92555	47.474689	27.745312	8.9433498	5	0	0	1	13	47.455189	0	0	0	214.70271	32.059727	13.566921	1.4270999	25.385227	11.507411	34.862103	96.742424	3.185575	1.5507339	0	70.572739	17.643185	82.654999	9.0379801	34.862103	31.633854	0	9.9797373	0	70.572739	119.64439	77.411568	85.099998	0.82430857	322.98627	408.14328	1.809	4.3758492	-169.24911	-1138.6456	-28.06218	-8.7897196	8.7897196	-1.2656	58.630962	12.620481	2.1417503	40.749794	0.088840306	-2.5144329	0.77316886	3.6716373	0.54290771	0.72703797	38.608044	4.8332558	-172.65146	-1136.4668	-47.575829	-9.1855297	9.1855297	-1.01903	0.78045613	5304.9482	3.9709036	4.534389	-156.09177	-1111.4503	-27.10038	-9.0780401	9.0780401	-1.72577	556.79608	396.59119	160.2049	465.63214	91.163948	751.54034	303.74847	236.38631	447.79184	0.71227366	0.28772631	0.83627051	0.1637295	1.3497586	0.54552913	334.59299	1.1232083	0.067545786	4.1794705	1.3729652	1.0862266	299.53125
0	O=[N+]([O-])c1ccccc1CC(=O)c1ccccc1[N+](=O)[O-]	166	9	0.44444445	0.80000001	5	3.0991454	8.5071545	930	32	12	31	53.448196	1.7241353	10	5	0.15625	12	32	3	5	0.15625	17	0	10.761578	7.8259091	5.9934416	4.6118073	0	286.24298	21	0	14	0	0	0	2	5	0	0	22	15.405413	9.2507124	10.002908	6.4494896	0	0.46827638	5.4594316	104	1.9709718	1.6535838	-1.6535838	0.17025851	0.17626944	43.950432	44.387695	0	8.458519	0	13.399102	0	12.254904	61.274521	0	0	0	81.429016	0	0.64236611	0.58440882	0.30710062	0.35763386	0.41559121	0.050533246	170.32607	154.95844	81.429016	94.828117	110.19575	13.399102	1.6569999	-1.652	1.6569999	-1.652	0.17018709	0.17615013	0.64236611	0.58440882	0.30710062	0.35763386	0.41559121	0.050533246	170.32607	154.95844	81.429016	94.828117	110.19575	13.399102	0.17018709	0.17615013	17.355371	8.0222225	4.4875345	11.627192	5.256073	2.8899879	2.9101603	37.517929	14.40207	7.3364186	1	0	0	0	13	13.566921	0	0	0	154.7496	89.719719	0	2.92837	0	19.858843	0	101.87002	30.233366	18.868406	0	141.14548	0	5.513495	7.42273	38.033447	0	101.87002	6.37115	5.513495	160.01389	5.6876111	0	108.71	0.83773923	265.15421	341.68506	3.375	4.4676886	-170.79033	-1056.2366	28.18997	-10.23598	10.23598	-1.18434	65.359077	7.8772368	-4.6873016	36.720161	0.1287199	-8.8247433	1.6934345	3.823107	1.2375517	15.116413	41.407463	4.0138865	-171.1796	-1042.8566	48.272942	-10.16532	10.16532	-1.22014	0.96365935	3326.1833	3.4088326	4.3757806	-156.05998	-1028.9498	5.1054201	-10.32418	10.32418	-1.25392	470.56039	221.01186	249.54854	309.48953	161.07086	366.21664	412.25418	28.53668	46.037537	0.46967798	0.53032202	0.65770417	0.34229586	0.77825642	0.87609196	280.24261	1.1638112	0.041432463	3.2373452	1.676692	0.65896052	245.95312
0	O=[N+]([O-])c1cc(ccc1C=CC(=O)OC)C=CC(=O)OC	166	13	0.46153846	0.85714287	7	3.4092355	8.4726324	1050	28	6	34	56.055275	1.6486846	13	9	0.2647059	6	34	5	11	0.32352942	23	0	11.438155	8.5414515	5.7811494	3.559401	0	291.259	21	0	14	0	0	0	1	6	0	0	21	15.828063	9.8364992	9.972764	5.0993195	0	0.45371634	5.3923173	96	2.4490726	1.8775684	-1.8775684	0.1525102	0.16787492	86.760025	61.686592	0	0	0	36.11655	0	38.973251	12.254904	0	0	0	61.064888	5.0075121	0.66147321	0.3885878	0.21888156	0.33852676	0.61141223	0.11964522	199.67477	117.30056	66.072403	102.18895	184.56317	36.11655	1.878	-1.877	1.878	-1.877	0.15228967	0.16782099	0.66147321	0.3885878	0.21888156	0.33852676	0.61141223	0.11964522	199.67477	117.30056	66.072403	102.18895	184.56317	36.11655	0.15228967	0.16782099	19.047619	9.9039783	6.7429762	13.417765	6.8432665	4.5902042	4.3724446	39.22031	21.215691	7.4532242	2	0	0	0	12	27.133842	0	0	0	190.42143	75.055107	0	1.9672	0	22.576544	69.724205	50.935009	6.37115	70.767738	0	88.215919	35.286369	2.7567475	7.51964	76.809822	0	50.935009	6.37115	2.7567475	88.215919	50.777298	70.767738	98.419998	0.80886757	301.86374	360.08243	3.046	3.2932422	-177.64833	-1026.8606	-105.74871	-10.1091	10.1091	-1.635	61.129154	11.125605	-3.1810014	34.90554	0.043638241	-8.878994	1.0967829	2.4283054	0.28414857	11.529281	38.08654	3.424145	-178.18658	-1017.028	-92.482712	-10.1965	10.1965	-1.4581	0.96028221	5655.2407	4.4064198	3.2580781	-163.88362	-1006.3652	-113.08486	-10.16102	10.16102	-1.63922	549.21484	355.42694	193.78787	372.01654	177.19827	667.49182	363.73984	161.63908	303.75198	0.64715469	0.35284531	0.67736071	0.32263926	1.2153566	0.66229063	309.66263	1.0958598	0.01664781	4.590096	1.3722291	0.59224355	265.78125
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCCCc1ccccc1	166	14	0.5	1	7	3.6753378	8.9564161	1802	34	12	42	71.139069	1.6937873	17	9	0.20930232	12	43	3	9	0.20930232	28	0	13.382898	9.9472294	7.7314758	5.7462878	0	343.33899	25	0	17	0	0	0	3	5	0	0	26	18.233841	11.372033	11.969234	7.5075679	0	0.41335541	5.7004399	120	1.668069	2.1124287	-2.1124287	0.13174936	0.16662267	71.825218	56.642601	0	8.6190128	0	26.348633	0	28.312479	61.274521	0	0	0	81.429016	0.13689101	0.67747074	0.51153272	0.24377987	0.32252926	0.48846728	0.078749396	226.67383	171.15291	81.56591	107.91454	163.43547	26.348633	2.1099999	-2.1129999	2.1099999	-2.1129999	0.13175355	0.16658778	0.67747074	0.51153272	0.24377987	0.32252926	0.48846728	0.078749396	226.67383	171.15291	81.56591	107.91454	163.43547	26.348633	0.13175355	0.16658778	21.301775	10.982699	7.2600002	15.301094	7.7711115	5.0792012	4.7562604	48.565479	22.71452	9.0788965	1	0	0	1	16	13.566921	0	0	5.6825762	206.66609	94.210732	0	3.2556701	18.01075	19.430016	0	120.30959	30.233366	18.868406	0	141.14548	37.736813	5.513495	9.1464005	38.033447	0	119.88077	6.37115	5.513495	197.75069	23.698362	0	120.74	0.79613042	334.58838	431.25974	3.9460001	4.9333825	-200.64499	-1290.3148	7.7812901	-9.5676298	9.5676298	-2.06898	51.668766	8.1004438	-11.821585	40.67503	0.044759873	-12.921036	2.0117517	4.3461795	0.60357773	-3.5093985	52.496613	4.7443552	-201.1364	-1272.3759	37.60252	-9.4541101	9.4541101	-2.04002	1.0140885	9618.7617	5.292953	4.8702464	-183.23058	-1260.9714	-15.97391	-9.6930304	9.6930304	-2.1158099	606.84003	333.4567	273.38336	402.56577	204.27429	703.59363	577.659	60.073353	125.93462	0.54949683	0.45050314	0.66338032	0.33661968	1.1594384	0.95191312	361.46643	1.1042613	0.023928994	4.8984103	1.5395423	0.75773507	310.92188
0	N(Nc1ccccc1)=C(Cc1ccccc1)c1ccc2ccccc2c1	166	12	0.5	1	6	3.3817418	9.129138	1733	37	22	46	55.60619	1.2088301	20	5	0.10204082	23	49	1	6	0.12244898	25	0	14.469275	13.522061	8.7910719	8.0938578	0	336.43799	26	0	24	0	0	0	2	0	0	0	29	17.606237	16.192024	12.882143	11.565646	0	0.42228913	5.8579812	134	1.3425293	1.4084277	-1.4084277	0.10994184	0.14163616	23.931637	79.211113	0	8.6190128	0	0	0	45.598869	171.56865	0	13.296394	0	0	0	1	0.67342675	0	0	0.32657328	0	342.22568	230.46391	0	0	111.76176	0	1.409	-1.406	1.409	-1.406	0.1100071	0.14153628	1	0.67342675	0	0	0.32657328	0	342.22568	230.46391	0	0	111.76176	0	0.1100071	0.14153628	19.322235	9.9722996	5.5177011	12.954044	6.5687218	3.5887642	3.2727504	57.77586	22.524139	10.813606	1	0	0	1	22	9.4210396	0	0	9.4210396	293.38705	13.399102	0	5.8986702	0	20.644976	0	0	6.37115	35.531414	0	305.08005	0	2.7567475	11.06957	0	16.663008	0	6.37115	25.790905	318.80255	2.7567475	0	24.389999	0.6667152	342.22568	504.62024	6.8660002	2.1671054	-163.02104	-1265.6891	133.63475	-8.3683901	8.3683901	-0.49548	92.156227	8.5394058	0.34535375	61.978535	0.054203276	-1.0083824	0.11581175	6.0144558	0.30916488	15.453817	61.633183	2.2398412	-163.16568	-1255.7512	127.66629	-8.5254297	8.5254297	-0.57947999	0.22680977	5613.0732	4.0845842	2.3754532	-150.62497	-1241.9214	127.86101	-8.4813204	8.4813204	-0.68450999	630.63776	355.86237	274.77539	630.63776	0	501.4101	386.3342	81.086975	115.07587	0.56428969	0.43571034	1	0	0.79508412	0.61260873	385.99777	0.95278692	0.13974537	3.326175	2.7020252	1.2434084	353.10938
0	O=C1OC(Cc2c(C)c(C)c(C)c(C)c12)(C(=O)OC)C(=O)OC	166.10001	9	0.44444445	0.80000001	5	2.9211915	8.8095446	1022	48	6	43	61.89418	1.4393995	20	10	0.22727273	6	44	3	10	0.22727273	35	0	14.156596	11.707107	7.2024722	4.9571066	1	320.341	23	0	17	0	0	0	0	6	0	0	24	17.52458	12.403259	10.706449	5.9818864	0	0.43892586	5.5849624	122	2.4008441	2.0457261	-2.0457261	0.14917366	0.15443538	118.41203	27.800856	0	0	0	14.708499	29.416998	86.033409	0	0	0	0	43.204517	5.0075121	0.71552026	0.41359252	0.14853491	0.28447977	0.58640748	0.13594484	232.24629	134.24544	48.212032	92.337532	190.33838	44.125496	2.0480001	-2.0450001	2.0480001	-2.0450001	0.14892578	0.15452322	0.71552026	0.41359252	0.14853491	0.28447977	0.58640748	0.13594484	232.24629	134.24544	48.212032	92.337532	190.33838	44.125496	0.14892578	0.15452322	19.326389	7.0869246	3.0178328	15.283124	5.5403156	2.338768	3.6814489	48.06786	30.486139	8.356657	3	0	0	0	14	40.700764	0	0	0	218.01039	51.636765	0	1.71795	0	23.236393	80.724098	0	42.975666	89.636139	0	0	0	133.30406	8.1272497	104.58631	0	0	19.113449	0	18.868406	23.236393	204.07179	78.900002	0.764144	324.58383	419.21545	2.6600001	3.9080188	-189.7137	-1378.6329	-227.3652	-9.4322004	9.4322004	-0.59143001	83.272957	13.342849	3.1805027	53.619869	0.079099052	-3.4275055	1.0645663	6.7279072	0.32726407	8.4386702	50.439365	3.4168708	-190.35522	-1365.1802	-212.17458	-9.7003098	9.7003098	-0.89377999	0.57351655	3474.5415	3.2933848	3.6621881	-177.15588	-1357.4828	-236.01547	-9.5172005	9.5172005	-0.63454002	545.80096	382.93381	162.86717	448.55936	97.2416	784.24841	333.06335	220.06664	451.18506	0.70159972	0.29840028	0.82183689	0.17816311	1.4368762	0.6102286	334.33426	1.0516992	0.22702567	3.0625458	1.924734	1.4592177	304.59375
0	O=C1NC(C)=C(C(=O)OCCCCC)C(N1)c1occc1	166.39999	11	0.45454547	0.83333331	6	3.2352102	8.4914341	961	29	5	41	64.617714	1.5760417	20	9	0.21428572	5	42	3	9	0.21428572	34	0	12.270822	9.6378279	7.119348	4.739799	0	292.33499	21	0	15	0	0	0	2	4	0	0	22	15.242276	10.413849	10.130229	5.5260386	0	0.46827638	5.4594316	102	1.9435898	2.1860104	-2.1860104	0.14688458	0.21288657	57.884182	56.991646	15.869866	17.238026	0	14.708499	17.440542	51.958797	36.150303	0	0	13.566921	13.566921	5.2812943	0.78525639	0.40086955	0.10781434	0.21474363	0.59913045	0.10692929	236.09282	120.52424	32.415134	64.564178	180.13277	32.14904	2.188	-2.1860001	2.188	-2.1860001	0.14670932	0.21271729	0.78525639	0.40086955	0.10781434	0.21474363	0.59913045	0.10692929	236.09282	120.52424	32.415134	64.564178	180.13277	32.14904	0.14670932	0.21271729	17.355371	8.5850182	4.7333822	13.679398	6.6802273	3.6469073	4.3514996	45.14386	28.93214	7.9138565	2	0	0	2	11	27.133842	0	0	11.365152	190.88441	52.314625	0	2.7363999	36.0215	12.57542	34.862103	20.926258	5.4488211	15.449669	0	55.192799	60.587185	90.514244	7.64114	68.231667	0	36.0215	15.373112	0	111.79801	33.501678	66.652031	80.57	0.74748564	300.65701	391.09113	1.937	2.1238847	-168.72806	-1154.1018	-117.86126	-9.3453102	9.3453102	-0.19657999	20.242037	8.6816988	-7.0210409	14.142949	0.016769148	-4.5604954	0.30885163	1.4913687	0.68928897	-4.3995996	21.16399	2.0675404	-169.3083	-1141.5902	-129.99365	-9.34097	9.34097	-0.27482	0.54877371	3748.4768	3.5808573	2.1031439	-155.45117	-1132.4744	-133.46248	-9.1905499	9.1905499	-0.30371001	534.43445	382.80017	151.63425	445.41486	89.019592	837.56677	331.47247	231.16592	506.09433	0.71627158	0.28372845	0.83343214	0.16656785	1.5672022	0.62023038	328.27539	1.0451617	0.085002795	3.4541013	1.8872586	1.0070515	279.70312
0	Clc1ccc(cc1)c1cc(SC)cc2N(N(c3ccccc3)C(=O)c21)C	166.5	12	0.5	1	6	3.244159	9.1398792	1531	46	18	43	69.603851	1.6186942	17	5	0.10869565	18	46	1	5	0.10869565	27	0	16.012167	12.350853	9.812973	5.8867512	1	380.89899	26	0	21	1	0	0	2	1	0	1	29	18.258783	14.396976	12.596556	8.4158163	0	0.42228913	5.8579812	142	1.5583943	1.4416234	-1.4416234	0.19128551	0.18421026	57.535355	62.52689	0	0	0	12.949531	0	98.670242	90.856468	19.760618	0	0	13.566921	0	0.92548752	0.62623078	0.038123675	0.074512459	0.37376925	0.036388781	329.34958	222.85425	13.566921	26.516451	133.01176	12.949531	1.438	-1.446	1.438	-1.446	0.19193324	0.18395574	0.92548752	0.62623078	0.038123675	0.074512459	0.37376925	0.036388781	329.34958	222.85425	13.566921	26.516451	133.01176	12.949531	0.19193324	0.18395574	19.322235	8.1632652	3.6800001	15.049532	6.290226	2.8139112	3.64096	56.37748	24.882519	10.846643	1	0	0	0	20	13.566921	0	0	0	303.84995	26.348633	0	5.5387998	6.0035834	5.2587838	0	0	27.047791	66.139099	0	203.94678	0	76.881683	11.06645	23.862217	0	7.5543175	3.185575	15.385252	194.07503	5.2587838	135.95654	23.549999	0.77305281	355.86603	492.72052	5.5040002	3.9782431	-183.06721	-1363.5692	106.57763	-8.5887699	8.5887699	-0.71131998	108.36043	31.916454	-0.22054726	53.749073	0.46698111	-1.2488003	0.52985579	5.754499	0.28487086	15.943568	53.96962	3.5456147	-183.98759	-1355.2789	62.977039	-9.0288401	9.0288401	-0.84083003	0.54674369	6863.4565	4.2448907	2.8406439	-167.77528	-1331.4692	65.475433	-8.8646603	8.8646603	-0.82419002	627.84088	327.71393	300.12698	604.29639	23.544487	471.25262	433.98361	27.586943	37.269009	0.52196968	0.47803029	0.96249926	0.03750072	0.75059241	0.69123185	382.37112	1.0572268	0.062742092	3.5676525	2.4878497	0.89363885	360.28125
0	O=C1c2ccc(OC)cc2CC21CCC(CC2)c1ccc(cc1)C(C)(C)C	166.5	15	0.46666667	0.875	8	3.6400964	9.1749086	1988	48	12	57	67.171608	1.1784493	30	7	0.11666667	12	60	1	7	0.11666667	47	0	16.970833	16.154337	10.145283	9.3287859	0	362.513	27	0	25	0	0	0	0	2	0	0	30	19.233841	17.526733	12.821447	11.128741	0	0.41024774	5.9068904	152	1.3186744	1.4784554	-1.4784554	0.11486521	0.23531534	112.51392	51.112381	0	8.458519	0	0	0	86.896896	105.26265	0	0	0	13.566921	2.503756	0.95774376	0.54752034	0.042256221	0.042256221	0.45247966	0	364.24435	208.23022	16.070677	16.070677	172.08482	0	1.482	-1.478	1.482	-1.478	0.11470985	0.23545332	0.95774376	0.54752034	0.042256221	0.042256221	0.45247966	0	364.24435	208.23022	16.070677	16.070677	172.08482	0	0.11470985	0.23545332	20.280001	7.679584	3.8959417	16.277859	6.1086931	3.0782871	3.6828315	65.607788	35.670212	10.994278	1	0	0	0	23	13.566921	0	0	0	324.62842	19.420795	0	6.0756698	10.999887	5.6876111	0	0	36.604515	54.252274	4.4107962	123.50229	75.473625	105.22147	10.98125	23.862217	10.999887	0	22.396524	0	217.84431	5.6876111	135.36191	26.299999	0.6645869	380.31503	545.47119	5.9679999	2.5771966	-184.52643	-1497.8333	-58.985821	-9.2028503	9.2028503	-0.26100001	91.597855	18.054663	-0.46561697	57.430328	0.020085273	-0.017050412	0.5579173	8.4902039	0.2147641	7.044661	57.895943	2.6396217	-184.9628	-1483.5957	-39.418961	-9.1672497	9.1672497	-0.44659001	0.23284565	9198.1064	5.0371795	2.4922547	-174.00673	-1477.6122	-66.050034	-9.3431997	9.3431997	-0.35051	663.93811	466.47327	197.46486	626.58606	37.352093	691.31342	291.85306	269.00842	399.46036	0.70258546	0.29741454	0.94374162	0.056258395	1.0412316	0.43957868	417.70508	0.92198503	0.039739817	5.0593691	1.6693288	1.0085776	393.1875
0	O=C1Oc2ccccc2c2[nH0]c(C)c(cc12)C(=O)OCC	166.5	11	0.45454547	0.83333331	6	3.0926573	8.5008116	874	37	12	34	52.868019	1.5549418	13	5	0.1388889	12	36	2	5	0.1388889	22	0	11.674065	9.5938578	6.6183167	4.8618073	0	283.28299	21	0	16	0	0	0	1	4	0	0	23	14.982763	10.861443	10.113392	6.4174504	0	0.48250595	5.523562	112	1.737668	1.6484661	-1.6484661	0.18252577	0.18906297	27.800856	71.083694	0	0	0	14.708499	14.708499	62.005161	36.764713	0	0	0	35.320175	2.503756	0.74616039	0.51565194	0.1427882	0.25383958	0.48434806	0.1110514	197.65443	136.59381	37.823929	67.240929	128.30154	29.416998	1.648	-1.648	1.648	-1.648	0.18264563	0.18932039	0.74616039	0.51565194	0.1427882	0.25383958	0.48434806	0.1110514	197.65443	136.59381	37.823929	67.240929	128.30154	29.416998	0.18264563	0.18932039	15.879017	6.6299357	3.0623817	10.94616	4.4772253	2.0354226	2.3337345	41.136311	21.279692	7.7206645	3	0	0	0	11	32.816418	0	0	0	166.54347	56.282131	0	2.76632	10.999887	32.276459	10.999887	20.926258	56.852329	0	0	94.158241	0	71.895454	7.5324998	58.724319	27.785418	0	14.371325	5.9423227	88.215919	36.417187	66.652031	65.489998	0.77252293	264.89536	366.69849	2.7939999	2.2863457	-161.11736	-1021.7904	-98.784668	-9.5426598	9.5426598	-1.44168	67.219383	19.259485	-2.0257943	44.781219	0.004147244	-1.9809378	0.674128	3.6605961	0.513659	-1.1601938	46.807014	2.4435623	-161.5282	-1015.2018	-113.8787	-9.3738499	9.3738499	-1.45355	0.3645674	3673.1912	3.6009037	1.8694302	-148.8524	-1001.2231	-111.70699	-9.5336103	9.5336103	-1.47726	509.71539	316.64139	193.07401	414.22992	95.485458	521.82501	318.18597	123.56737	203.63902	0.62121212	0.37878788	0.8126691	0.18733093	1.0237576	0.62424242	291.11047	1.0591255	0.013410894	3.7724557	1.8388118	0.43687081	267.46875
0	c1ccc(cc1)C1=Cc2ccccc2C1	166.5	8	0.5	1	4	2.7873948	7.4974613	361	20	12	27	26.759054	0.99107605	12	1	0.034482758	12	29	1	1	0.034482758	16	0	8.4806099	8.4806099	5.272491	5.272491	0	192.261	15	0	15	0	0	0	0	0	0	0	17	10.087576	10.087576	7.432653	7.432653	0	0.61261392	5.0874629	80	1.6035259	0.69297385	-0.69297385	0.090408869	0.089069486	8.5307722	42.653858	0	0	0	0	0	17.535471	122.54904	0	0	0	0	0	1	0.7323947	0	0	0.26760527	0	191.26915	140.08452	0	0	51.184631	0	0.69300002	-0.69099998	0.69300002	-0.69099998	0.090909094	0.08972504	1	0.7323947	0	0	0.26760527	0	191.26915	140.08452	0	0	51.184631	0	0.090909094	0.08972504	10.173011	4.47259	2.0978148	6.7656908	2.8778968	1.3134679	1.298064	34.401516	13.118484	6.3231201	0	0	0	0	15	0	0	0	0	182.7276	0	0	3.7832699	0	0	0	0	9.5567245	18.868406	0	161.97423	17.643185	0	6.4459	0	0	0	9.5567245	3.185575	177.65706	17.643185	0	0	0.64661717	191.26915	297.33359	4.8467002	0.47208261	-90.377899	-532.81158	71.315353	-8.7939997	8.7939997	-0.02696	51.218822	14.858804	0.034000058	27.53804	0.000097	-0.3668367	-0.7871635	2.8023376	3.3034525	6.8067079	27.50404	0.12182365	-90.457237	-530.25995	61.185089	-8.7440395	8.7440395	-0.18638	0.033567637	1912.2662	3.1537595	0.49783531	-85.026634	-522.9231	65.469711	-8.9162197	8.9162197	-0.14899001	427.77136	235.68588	192.08549	427.77136	0	163.33032	132.73108	43.600395	30.599245	0.55096227	0.44903773	1	0	0.38181683	0.31028506	227.18097	0.87809205	0.093335614	3.212096	1.1532327	0.98132348	218.95312
0	O=Cc1ccc(O)c(O)c1O	166.5	6	0.5	1	3	2.2551539	6.6253252	146	16	6	17	26.325609	1.5485653	6	4	0.23529412	6	17	1	4	0.23529412	10	0	5.4819398	3.7320509	2.8558815	1.9493587	1	154.121	11	0	7	0	0	0	0	4	0	0	11	8.4307213	4.4307213	5.1639023	2.7247448	0	0.68403846	4.4594316	52	2.5655823	1.4399233	-1.4399233	0.15105091	0.24807799	2.2085397	8.5307722	29.640944	18.504883	30.972517	0	0	24.509808	0	0	0	0	13.566921	23.30262	0.5514189	0.40584874	0.24378651	0.44858107	0.59415126	0.20479457	83.394951	61.379349	36.869541	67.842056	89.857658	30.972517	1.4400001	-1.4400001	1.4400001	-1.4400001	0.15138888	0.24791667	0.5514189	0.40584874	0.24378651	0.44858107	0.59415126	0.20479457	83.394951	61.379349	36.869541	67.842056	89.857658	30.972517	0.15138888	0.24791667	9.090909	3.5999999	1.7728531	6.5231295	2.4867532	1.1832318	1.474674	19.528757	7.517242	3.6988616	4	0	0	3	4	13.566921	0	0	0	55.884003	25.375559	40.700764	0.61589998	76.155678	0	20.14522	0	27.047791	0	0	35.286369	0	15.730285	3.68239	23.862217	76.155678	0	18.915859	0	35.286369	0	20.14522	77.760002	0.85601568	151.23701	180.0446	0.903	3.9498158	-98.019417	-421.61035	-141.60194	-9.3061399	9.3061399	-0.55580997	25.927593	3.282429	-0.85006857	21.034704	0.0000402	-4.3683434	0.44039956	1.1698244	0.68019366	0.00019571	21.884773	3.9868417	-98.381012	-420.4346	-151.05376	-9.0416298	9.0416298	-0.58038998	0.47056609	836.44226	2.3296306	3.8125417	-90.904869	-412.18069	-141.58633	-9.2486496	9.2486496	-0.47632	311.85904	188.93454	122.92449	156.92143	154.93759	272.06573	177.01126	66.010048	95.054474	0.60583317	0.39416686	0.50318068	0.49681935	0.87239975	0.56760025	155.25293	1.141637	0.000000204	1.9887986	1.5745478	0.000898708	135
0	Brc1ccc(cc1)c1oc(cc1)C=C(C#N)C(=O)OCC	166.5	13	0.46153846	0.85714287	7	3.4097409	8.4625826	1041	28	11	33	54.690567	1.65729	12	7	0.20588236	11	34	2	8	0.23529412	20	1	12.884479	9.248559	7.0772667	4.7665076	0	346.17999	21	1	16	0	0	0	1	3	0	0	22	15.242276	10.828063	10.134561	6.548008	0	0.46827638	5.4594316	102	1.7683405	1.5322977	-1.5322977	0.19857398	0.29719454	29.51181	53.339767	39.425083	0	0	0	14.708499	67.767296	68.134659	0	17.742489	0	13.566921	5.0075121	0.89235932	0.55697489	0.06007177	0.10764068	0.44302514	0.04756891	275.92111	172.21887	18.574432	33.282932	136.98515	14.708499	1.531	-1.531	1.531	-1.531	0.19856302	0.29719138	0.89235932	0.55697489	0.06007177	0.10764068	0.44302514	0.04756891	275.92111	172.21887	18.574432	33.282932	136.98515	14.708499	0.19856302	0.29719138	17.355371	8.5850182	5	13.288385	6.4786372	3.7313266	4.0995536	42.717518	19.858484	8.4738865	2	0	0	0	14	31.30941	0	0	0	232.72003	36.633049	0	4.2524838	0	7.7454643	34.862103	68.587364	5.4488211	12.692922	0	117.54861	17.643185	79.280106	8.2791004	44.36945	31.059357	0	25.236143	11.689501	105.85911	46.314907	79.280106	63.23	0.87851655	309.20404	394.0506	3.5899999	3.9094758	-161.85477	-951.51898	-3.5204899	-8.9937	8.9937	-1.62194	37.022335	9.3563404	-4.0726213	27.657055	0.001218665	-2.7745357	0.23355286	2.6718099	0.51347423	-2.89764	31.729677	4.0214987	-161.92015	-945.47882	-17.362329	-8.9856796	8.9856796	-1.53829	0.052374352	8334.5381	4.906703	4.2755294	-150.65984	-934.37769	-1.90646	-9.0666599	9.0666599	-1.65273	573.08191	284.26361	288.8183	536.60236	36.479523	435.20758	442.18082	4.5546803	6.9732156	0.49602616	0.50397384	0.93634498	0.063654989	0.75941604	0.77158397	328.2049	1.1739267	0.015012992	4.196394	1.865114	0.51417375	294.89062
0	O=C(OCC)c1cc2cc3cc(c([nH0]c3cc2[nH0]c1C)C)C(=O)OCC	166.5	14	0.5	1	7	3.478267	9.1009607	1697	45	14	46	71.206726	1.5479723	20	10	0.20833333	16	48	2	10	0.20833333	30	0	15.251035	12.723615	8.5118885	6.2236147	0	352.38998	26	0	20	0	0	0	2	4	0	0	28	18.84457	14.016144	12.439091	7.8349004	0	0.41210872	5.8073549	136	1.6445171	1.8977561	-1.8977561	0.15573731	0.16422759	55.601711	95.240959	0	0	0	29.416998	0	124.01032	0	0	0	0	38.498993	5.0075121	0.79031503	0.48167956	0.12509903	0.20968497	0.51832044	0.084585927	274.853	167.51683	43.506508	72.923508	180.25967	29.416998	1.895	-1.899	1.895	-1.899	0.15620053	0.164297	0.79031503	0.48167956	0.12509903	0.20968497	0.51832044	0.084585927	274.853	167.51683	43.506508	72.923508	180.25967	29.416998	0.15620053	0.164297	20.727041	9	4.54321	15.174585	6.5003905	3.2496998	3.7938743	53.943859	30.25214	9.920063	4	0	0	0	14	38.498993	0	0	0	233.81888	61.222717	0	3.7532401	0	49.061989	21.999775	41.852516	59.609077	0	0	80.006943	0	133.30406	9.8430996	69.724205	33.57106	0	11.884645	9.4342031	70.572739	57.343445	133.30406	78.379997	0.74364728	347.77649	473.8671	3.536	5.1570525	-196.49236	-1390.1241	-98.002258	-8.9825296	8.9825296	-1.60251	73.31105	11.713362	-2.6730585	56.038509	0.016230009	-2.8108065	1.3929049	4.8415794	0.4954713	-0.69153738	58.711567	5.0380411	-197.00201	-1378.8417	-108.76649	-8.9419298	8.9419298	-1.64224	0.71782696	7522.5718	4.6203132	5.1131215	-181.12721	-1363.911	-108.78468	-9.0135298	9.0135298	-1.6965899	643.05566	435.8396	207.21605	565.50055	77.555138	825.91608	393.5033	228.62355	432.41275	0.6777634	0.32223657	0.8793959	0.12060408	1.2843617	0.61192727	379.24942	1.0441185	0.015095479	4.5617633	2.4610469	0.56047493	337.5
0	s1cccc1C=C1N=C(OC1=O)c1ccccc1	166.5	10	0.5	1	5	3.1079524	8.0220633	637	22	11	27	44.549667	1.6499877	9	2	0.068965517	11	29	3	3	0.10344828	15	0	10.184608	7.6961522	6.3224411	3.9433756	0	255.297	18	0	14	0	0	0	1	2	0	1	20	12.372033	9.2507124	8.8264999	5.7079082	0	0.53921634	5.321928	94	1.515522	1.3711294	-1.3711294	0.23235063	0.18749334	6.4739256	34.123089	6.6995511	32.710148	0	0	14.708499	12.254904	89.968925	14.230966	0	5.6825762	16.070677	0	0.84346026	0.59336305	0.093392357	0.15653977	0.40663698	0.063147403	196.46152	138.20805	21.753254	36.461754	94.71521	14.708499	1.3710001	-1.372	1.3710001	-1.372	0.23267688	0.18731779	0.84346026	0.59336305	0.093392357	0.15653977	0.40663698	0.063147403	196.46152	138.20805	21.753254	36.461754	94.71521	14.708499	0.23267688	0.18731779	13.005	5.9698215	3.1346939	9.3390436	4.1956091	2.168071	2.1768322	36.245136	16.312862	7.2474899	2	0	0	0	12	19.249496	0	0	0	170.40627	36.861336	0	3.0926001	0	12.560065	34.862103	0	4.5439763	19.542276	0	139.3183	17.643185	31.277687	7.1367002	34.862103	16.78553	0	7.3007236	0	139.3183	30.203249	31.277687	38.66	0.79166496	232.92326	322.48111	3.4760001	2.2746437	-128.17035	-732.16235	38.421478	-8.9597902	8.9597902	-1.33644	45.576283	17.791834	1.2637258	22.93277	0.021017054	-1.3722472	-0.43602413	1.6618088	0.2287095	3.6048779	21.669043	1.6075201	-129.87909	-732.06909	9.5526104	-9.0044203	9.0044203	-1.3249	0.53202868	3579.3918	3.744396	1.282901	-118.40972	-713.68347	24.32654	-9.1560602	9.1560602	-1.48938	470.21033	262.93747	207.27286	411.15289	59.057423	360.48727	284.37836	55.664608	76.108902	0.55919117	0.44080883	0.87440211	0.12559789	0.76665109	0.60478967	259.76102	1.0616639	0.011284485	3.9937193	1.2888281	0.42424667	240.46875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(C(=O)OCC)=C(OC(=O)c1ccccc1)C)C(C(=O)OCC)=C(OC(=O)c1ccccc1)C	166.5	18	0.5	1	9	3.8165219	10.817411	7317	77	18	74	119.87406	1.6199198	28	20	0.2631579	18	76	8	22	0.28947368	50	0	25.135824	19.342417	13.686383	9.8902817	0	632.578	46	0	32	0	0	0	2	12	0	0	48	33.965527	21.982399	21.903193	13.168234	0	0.26638746	6.5849624	228	1.9652975	3.9590034	-3.9590034	0.075394422	0.078715794	55.601711	144.21094	0	0	0	72.233101	0	136.26523	73.529427	0	0	0	127.13729	5.0075121	0.66712892	0.55691808	0.21522474	0.33287105	0.44308192	0.11764632	409.6073	341.93945	132.14481	204.3779	272.04575	72.233101	3.96	-3.961	3.96	-3.961	0.075252526	0.078767985	0.66712892	0.55691808	0.21522474	0.33287105	0.44308192	0.11764632	409.6073	341.93945	132.14481	204.3779	272.04575	72.233101	0.075252526	0.078767985	40.429688	20	11.255814	29.026474	14.245789	7.9734936	8.9892397	86.814201	44.617798	16.259167	4	0	0	0	26	54.267685	0	0	0	372.75998	167.02725	0	5.8052001	0	45.153088	91.723984	143.72253	60.466732	10.486856	0	218.08936	0	138.81755	16.19198	153.61964	0	101.87002	23.229156	11.884645	211.71822	72.834373	133.30406	196.84	0.80666655	613.98523	784.18768	7.2639999	10.556883	-378.67892	-3616.7769	-188.27087	-10.10637	10.10637	-1.5034699	145.65327	26.961002	-10.509171	79.091019	0.27565241	-12.928744	3.4611497	8.9691715	3.3623405	26.895285	89.600189	11.047315	-379.76755	-3560.2654	-173.74677	-9.8198099	9.8198099	-1.6924599	1.6287062	18547.895	5.4148979	10.610106	-349.66519	-3563.8232	-220.47913	-10.13108	10.13108	-1.559	914.79578	507.78516	407.01062	722.64404	192.15175	2010.8292	1612.1691	100.77453	398.66013	0.55508035	0.44491965	0.78995121	0.21004879	2.1981182	1.7623267	638.44495	1.1156578	0.14248116	5.0161362	2.2858322	1.8934246	567
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(N(C)C)cc1)c1ccc(OC)cc1	166.5	15	0.46666667	0.875	8	3.5895629	8.9557362	1633	39	17	44	72.836075	1.6553655	19	7	0.14893617	17	47	0	7	0.14893617	30	0	15.118	11.196153	8.8380041	4.1814094	0	353.44998	25	0	18	0	0	0	5	1	0	1	28	17.38854	12.698306	12.152199	5.932653	0	0.43513325	5.8073549	136	1.3015528	1.7638726	-1.7638726	0.11807008	0.19724323	59.498066	59.64315	13.741035	11.190562	13.166624	0	0	122.21534	44.270424	18.842079	0	3.8753545	0	2.503756	0.94398642	0.54938799	0.018281061	0.056013577	0.45061201	0.037732512	329.40067	191.70695	6.3791108	19.545734	157.23944	13.166624	1.761	-1.7640001	1.761	-1.7640001	0.11811471	0.19727892	0.94398642	0.54938799	0.018281061	0.056013577	0.45061201	0.037732512	329.40067	191.70695	6.3791108	19.545734	157.23944	13.166624	0.11811471	0.19727892	18.367348	7.9349999	3.8399999	14.525844	6.2099404	2.9816186	3.6081848	53.551067	29.586933	9.9798756	2	0	0	1	15	18.842079	0	0	9.4210396	262.77863	42.019012	0	3.2351999	14.124202	52.990814	0	0	3.185575	101.87132	0	146.65897	2.3471277	40.219715	10.08497	0	46.102474	3.8173931	10.776131	26.158472	141.14548	0	133.39778	55.209999	0.76003623	348.94638	465.04364	3.4809999	8.253643	-178.261	-1280.7825	151.198	-8.2375002	8.2375002	-0.46022999	85.934608	23.730936	1.3134646	48.603001	0.043586459	-1.2199466	-0.056286629	6.5024424	0.29552123	7.1109324	47.289536	7.2151341	-180.13739	-1277.3698	95.499901	-8.6598501	8.6598501	-0.43805999	0.2960858	7405.7617	4.5774212	8.3661556	-160.99406	-1247.4677	117.32869	-8.47227	8.47227	-0.73264998	618.80981	364.98911	253.82069	593.33386	25.475967	642.74585	447.73972	111.16841	195.00612	0.58982438	0.41017562	0.95883071	0.041169301	1.0386808	0.72354978	373.92517	1.049884	0.067504697	4.7661948	1.7523705	1.2383368	336.65625
0	O=C1OC(=NC1=Cc1ccccc1)c1ccccc1	166.5	11	0.45454547	0.83333331	6	3.1975553	8.177784	748	25	12	30	43.152969	1.4384323	11	2	0.0625	12	32	3	3	0.09375	17	0	10.114563	8.850853	5.9583035	4.8987174	0	249.269	19	0	16	0	0	0	1	2	0	0	21	13.07914	10.664926	9.3264999	7.1161566	0	0.51875818	5.3923173	98	1.5008243	1.3514801	-1.3514801	0.23575065	0.19021901	2.2085397	46.919247	6.6995511	12.949531	0	0	14.708499	14.463444	122.54904	0	0	5.6825762	16.070677	0	0.84948778	0.65537673	0.089796305	0.15051222	0.34462327	0.060715921	205.78935	158.76573	21.753254	36.461754	83.485367	14.708499	1.352	-1.353	1.352	-1.353	0.23594674	0.18994826	0.84948778	0.65537673	0.089796305	0.15051222	0.34462327	0.060715921	205.78935	158.76573	21.753254	36.461754	83.485367	14.708499	0.23594674	0.18994826	13.959184	6.6352043	3.5555556	9.126008	4.2244139	2.2169812	2.0290544	38.198723	16.219276	7.3871832	2	0	0	0	13	19.249496	0	0	0	178.31052	36.861336	0	3.0311	0	12.560065	34.862103	0	6.37115	19.542276	0	176.43184	17.643185	0	7.349	34.862103	16.78553	0	9.1278973	0	176.43184	30.203249	0	38.66	0.72661555	242.2511	343.05487	3.9460001	2.0945303	-132.04271	-784.82849	35.040211	-9.2599602	9.2599602	-1.1476099	55.737946	13.937215	0.82558191	34.146515	0.010035449	-1.1372188	-0.31743643	2.6356659	0.1464733	5.3259506	33.320934	1.9401039	-132.27985	-782.48102	7.2136302	-9.1599703	9.1599703	-1.11708	0.41792649	3562.5686	3.7804847	1.6964489	-121.96395	-768.05273	16.253441	-9.33218	9.33218	-1.20556	484.90341	260.04517	224.85826	423.8342	61.069229	351.58105	304.23322	35.186893	47.347824	0.53628236	0.46371764	0.87405896	0.12594102	0.72505379	0.62740993	268.27289	1.0384179	0.036274973	4.1065025	1.2324227	0.7821241	240.04688
0	O=C1NC(C)=C(C(=O)OC(C)C)C(N1)c1cccc(OC)c1OC	166.8	10	0.5	1	5	3.0796163	8.9276247	1232	40	6	46	72.879845	1.5843445	22	11	0.23404256	6	47	3	11	0.23404256	38	0	14.427993	11.386751	7.5875626	4.4760675	0	334.37198	24	0	17	0	0	0	2	5	0	0	25	17.853006	12.317472	11.383448	5.5485473	0	0.42571631	5.643856	120	2.2407367	2.3863649	-2.3863649	0.1345143	0.1447102	97.291878	57.178677	16.917038	17.238026	0	14.708499	17.440542	68.49794	24.509808	0	0	13.566921	13.566921	7.7850504	0.80766368	0.36686596	0.10013984	0.19233635	0.63313407	0.092196509	281.63336	127.92664	34.918892	67.067932	220.77466	32.14904	2.385	-2.3859999	2.385	-2.3859999	0.13459119	0.14459346	0.80766368	0.36686596	0.10013984	0.19233635	0.63313407	0.092196509	281.63336	127.92664	34.918892	67.067932	220.77466	32.14904	0.13459119	0.14459346	20.313601	9.087347	4.8034024	16.322786	7.2280426	3.7926717	4.9159079	50.799446	33.034554	8.9181538	2	0	0	2	12	27.133842	0	0	11.365152	226.54285	63.276901	0	2.3787999	58.021278	12.57542	41.330753	0	3.185575	76.71006	0	52.929554	3.9819686	134.32712	8.7993402	58.724319	21.999775	36.0215	30.065372	0	52.929554	12.57542	170.74577	85.889999	0.75188911	348.70129	444.70917	1.84574	3.3768876	-194.91718	-1480.0853	-152.29044	-9.0266199	9.0266199	-0.00137	71.233597	17.132904	-3.680964	38.945591	0.14127345	-4.5824065	1.0399154	3.7187471	0.78748155	10.255164	42.626556	2.9381847	-195.57878	-1464.9072	-157.86934	-8.9364004	8.9364004	-0.21504	0.68205899	3688.7104	3.321409	3.4481761	-179.78754	-1454.0062	-164.15318	-8.9318199	8.9318199	-0.1874	562.65155	407.85141	154.80016	488.14014	74.511429	972.72559	369.35318	253.05125	603.37244	0.72487384	0.27512616	0.86757094	0.13242908	1.7288241	0.65645099	364.74857	1.05397	0.29278082	2.7604787	2.2130816	1.4936737	317.25
0	O=C1C=2C=CC3C(C)(C)CCCC3(C)C=2C(=O)C(O)=C1C(C)C	167	9	0.44444445	0.80000001	5	2.916569	8.7997093	994	50	0	49	61.7159	1.2595081	26	7	0.13725491	0	51	5	7	0.13725491	46	0	14.694431	13.430721	8.5650291	7.9331746	0	314.42499	23	0	20	0	0	0	0	3	0	0	25	17.154337	14.154336	10.609714	8.8776627	0	0.45137304	5.643856	132	1.9871238	1.5440153	-1.5440153	0.14084665	0.23059647	104.7295	8.5307722	8.458519	8.458519	18.782692	0	0	17.402626	126.94951	0	0	0	27.133842	7.7675405	0.8364355	0.54614908	0.10633743	0.16356449	0.4538509	0.057227053	274.52945	179.25352	34.901382	53.684074	148.96001	18.782692	1.55	-1.543	1.55	-1.543	0.14	0.23071937	0.8364355	0.54614908	0.10633743	0.16356449	0.4538509	0.057227053	274.52945	179.25352	34.901382	53.684074	148.96001	18.782692	0.14	0.23071937	17.811199	5.7715645	2.5280092	14.707979	4.7219234	2.0537331	3.0195632	54.942619	30.339382	8.9631929	3	0	0	2	17	13.566921	0	0	0	237.12743	25.375559	27.133842	4.3053002	0	11.375222	47.724434	25.385227	8.8215923	14.800153	0	35.286369	56.605217	166.63008	8.99018	47.724434	0	34.206818	14.800153	0	91.891586	11.375222	166.63008	54.369999	0.69261771	328.21353	453.96613	3.7379999	1.4148827	-168.23553	-1344.5364	-92.100754	-9.3361101	9.3361101	-1.46817	82.69223	15.491567	2.6128457	54.330093	0.056469589	-6.3164883	1.4892604	9.2917051	0.13899662	2.0331371	51.717247	1.5629696	-168.71234	-1326.1366	-62.95731	-9.5023699	9.5023699	-1.32842	0.37069476	3874.9426	3.5105414	1.3328563	-158.35095	-1325.5133	-102.38288	-9.4761801	9.4761801	-1.4412301	533.13074	357.72717	175.40355	458.58047	74.550247	554.47711	270.64767	182.32362	283.82944	0.67099339	0.32900664	0.86016518	0.13983484	1.0400397	0.50765723	341.35455	0.96667147	0.11481471	3.5978093	1.5271271	1.2190932	325.26562
0	O=C1C=CN=C2N(NC=C21)c1ccccc1	167	8	0.5	1	4	2.7693973	7.7051568	414	24	6	25	39.792641	1.5917057	9	1	0.037037037	6	27	4	1	0.037037037	17	0	8.4214773	6.6188021	4.9667926	3.3213673	1	211.224	16	0	12	0	0	0	3	1	0	0	18	10.957819	7.9662552	7.8601732	4.7996597	0	0.58587331	5.1699252	86	1.6865025	1.2341726	-1.2341726	0.15558721	0.23260187	45.746735	43.031178	0	28.268095	0	0	0	24.509808	36.764713	0	0	9.5579309	13.566921	0	0.88520533	0.41896901	0.11479465	0.11479465	0.58103096	0	178.32053	84.399368	23.124851	23.124851	117.04601	0	1.235	-1.2359999	1.235	-1.2359999	0.15546559	0.23220065	0.88520533	0.41896901	0.11479465	0.11479465	0.58103096	0	178.32053	84.399368	23.124851	23.124851	117.04601	0	0.15546559	0.23220065	11.111111	4.704	2.0799999	6.9147229	2.8234837	1.214761	1.2202255	31.223137	13.436863	5.9829597	2	0	0	1	9	19.249496	0	0	9.4210396	137.65852	26.348633	0	1.39	20.89002	8.0155315	23.862217	0	0	19.971104	0	140.28783	0	2.7567475	6.1721702	23.862217	16.78553	20.89002	3.185575	2.7567475	140.28783	8.0155315	0	44.700001	0.75475383	201.44537	279.85815	0.98299998	4.5960016	-112.62411	-638.72644	116.26121	-8.5485897	8.5485897	-1.30141	68.424873	38.434452	-0.65433949	26.979868	0.003371123	-5.2448125	-2.4260325	3.9031661	0.16628449	1.5300496	27.634209	3.7906809	-112.82561	-638.06317	79.450813	-8.7084599	8.7084599	-1.23628	0.20796625	1934.8651	3.0265908	4.2908907	-101.3754	-619.03174	77.616737	-8.4787102	8.4787102	-1.36559	403.46793	273.08353	130.38438	360.43539	43.032532	337.25815	161.15509	142.69914	176.10306	0.67684078	0.32315925	0.89334333	0.10665664	0.83589834	0.39942482	220.96082	1.0259818	0.000641268	2.9556377	1.6636416	0.074846432	205.875
0	OC1CCC2(C)C3CCC4(C)CCCCC4(C)C3CCC12C	167	9	0.44444445	0.80000001	5	2.8312345	8.6672821	855	53	0	58	61.406933	1.0587403	36	5	0.081967212	0	61	0	5	0.081967212	61	0	15.250332	14.803119	9.9500694	9.6918707	0	304.51801	22	0	21	0	0	0	0	1	0	0	25	15.803119	14.803119	10.269221	9.6918707	0	0.47938794	5.643856	136	1.7357501	1.2178762	-1.2178762	0.17226727	0.32123902	145.02312	9.1703148	0	0	10.324173	0	0	69.610504	92.393333	0	0	0	0	7.7675405	0.94588	0.50785816	0.023236003	0.054119978	0.49214187	0.030883973	316.1973	169.77138	7.7675405	18.091713	164.51761	10.324173	1.225	-1.219	1.225	-1.219	0.17142858	0.32075471	0.94588	0.50785816	0.023236003	0.054119978	0.49214187	0.030883973	316.1973	169.77138	7.7675405	18.091713	164.51761	10.324173	0.17142858	0.32075471	15.5232	4.5429964	1.6930274	15.5232	4.5429964	1.6930274	3.205538	61.766548	39.355453	9.0788193	1	0	0	1	21	0	0	0	0	288.59433	0	13.566921	5.5602999	25.385227	0	6.4686494	0	8.8215923	0	0	0	188.68405	133.30406	9.1584797	0	25.385227	8.8215923	6.4686494	0	188.68405	0	133.30406	20.23	0.63461518	334.289	479.84671	6.0469999	1.3487961	-152.10599	-1420.2297	-106.48241	-10.0818	10.0818	3.2400301	110.55096	18.218563	-0.50178498	51.599865	0	-1.1269904	0.66123974	14.947413	0.02245084	25.123888	52.101646	1.2445457	-152.55231	-1392.1957	-32.412971	-10.95718	10.95718	2.76179	0.33968186	3275.1892	3.2795308	1.3511647	-144.82358	-1404.582	-100.85212	-10.31559	10.31559	3.0766301	507.07092	404.54456	102.52638	467.45306	39.61787	495.56708	124.97966	302.01816	370.5874	0.79780662	0.20219336	0.92186916	0.078130826	0.9773131	0.24647371	344.07211	0.90340477	0.22231473	2.9372933	1.5500574	1.3849415	337.07812
0	OC1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1	167	10	0.5	1	5	2.9431849	8.50912	802	44	0	53	60.86916	1.1484747	32	4	0.071428575	0	56	0	4	0.071428575	56	0	13.72249	12.828063	9.3108578	8.7944603	0	292.46298	21	0	19	0	0	0	0	2	0	0	24	14.828063	12.828063	9.9491606	8.7944603	0	0.49641782	5.5849624	126	1.6231329	1.4177316	-1.4177316	0.1479829	0.27634045	119.43081	18.34063	0	0	20.648346	0	0	78.311821	37.495354	0	0	0	0	15.535081	0.87512708	0.45327628	0.053613234	0.1248729	0.54672372	0.071259663	253.57861	131.34225	15.535081	36.183426	158.41978	20.648346	1.4220001	-1.4170001	1.4220001	-1.4170001	0.14767933	0.2766408	0.87512708	0.45327628	0.053613234	0.1248729	0.54672372	0.071259663	253.57861	131.34225	15.535081	36.183426	158.41978	20.648346	0.14767933	0.2766408	14.583333	4.7468772	1.9262782	14.583333	4.7468772	1.9262782	3.2964425	56.381374	34.982624	8.3851013	2	0	0	2	19	0	0	0	0	226.84454	0	27.133842	3.7509	50.770454	0	12.937299	0	17.643185	0	0	0	169.81564	66.652031	8.3740597	0	50.770454	17.643185	12.937299	0	169.81564	0	66.652031	40.459999	0.66542882	289.76202	439.51056	4.2340002	1.636964	-152.53065	-1286.6162	-156.89821	-10.26711	10.26711	3.2124901	84.466377	14.009665	-0.18403547	40.498127	0	-2.6016037	0.30652553	9.1814575	0.020261947	20.470608	40.682163	1.4172459	-153.02672	-1263.8594	-100.97653	-10.95188	10.95188	2.80193	0.3111487	3521.9138	3.4701951	1.3520895	-144.60429	-1269.2399	-138.42554	-10.51652	10.51652	3.0102301	508.76175	407.35025	101.4115	422.14444	86.617302	579.25208	143.70009	305.93875	435.55197	0.80066997	0.19933003	0.82974881	0.17025121	1.1385527	0.28245065	330.875	0.93178177	0.15663119	3.0796392	1.5587372	1.2188183	313.875
0	O=NN(C)C1=CC(=O)C2(C)CCC1C2(C)C	167	7	0.42857143	0.75	4	2.4906337	7.746418	371	33	0	34	50.895538	1.4969275	18	6	0.17142858	0	35	3	6	0.17142858	32	0	10.279838	8.5689144	5.6740208	4.416502	0	222.28799	16	0	12	0	0	0	2	2	0	0	17	12.137828	8.8533716	7.342371	4.7389817	0	0.56510133	5.0874629	90	2.3183541	0.91700476	-0.91700476	0.17899776	0.31844747	114.7047	18.889111	0	8.458519	0	0	0	17.402626	56.243034	16.965525	0	0	13.566921	0	0.94490153	0.42309189	0.05509847	0.05509847	0.57690811	0	232.66351	104.1781	13.566921	13.566921	142.05234	0	0.91900003	-0.91600001	0.91900003	-0.91600001	0.17845485	0.31877729	0.94490153	0.42309189	0.05509847	0.05509847	0.57690811	0	232.66351	104.1781	13.566921	13.566921	142.05234	0	0.17845485	0.31877729	12.456747	3.75	1.5157645	10.38765	3.0863533	1.2352654	2.0037475	36.926273	22.253725	6.0957522	3	0	0	0	10	45.15617	0	0	0	171.75883	15.158071	0	2.5086999	0	8.6894026	23.862217	24.098869	4.4107962	55.355972	0	17.643185	37.736813	99.978043	6.1259999	23.862217	22.703829	28.509665	2.7567475	0	55.379993	5.6876111	132.87523	49.740002	0.72400773	246.23044	307.02432	1.76	3.2176526	-122.96773	-758.78217	18.15918	-8.77215	8.77215	0.12747	395.87323	214.96693	-0.82002348	88.963318	0.30428484	-2.6583161	-2.1271033	69.483475	0.098393664	24.611534	89.717499	2.6686351	-123.26129	-788.93127	75.353378	-6.2997198	6.2997198	-2.2915201	0.93808645	1521.0409	2.6158476	4.4233737	-113.10893	-772.48029	4.3367701	-9.7621002	9.7621002	-0.50382	408.95819	288.039	120.9192	378.86444	30.093748	264.70786	110.76199	167.11981	153.94586	0.70432383	0.29567617	0.92641366	0.073586367	0.6472736	0.27083936	241.22069	1.0191584	0.50432009	2.0161164	1.4921993	1.4317551	218.10938
0	O=C(O)C1C2C=CC(C2)C1C(=O)Nc1c(C)cccc1C	167	9	0.44444445	0.80000001	5	3.027842	8.5088339	889	32	6	40	57.924744	1.4481187	19	7	0.16666667	6	42	3	7	0.16666667	33	0	12.166969	10.403259	7.2697186	6.1378636	0	285.34299	21	0	17	0	0	0	1	3	0	0	23	15.1459	11.438793	9.9860706	7.4375238	0	0.48250595	5.523562	114	1.6826909	1.724503	-1.724503	0.15310185	0.19195598	57.884182	21.326929	0	8.6190128	23.273705	14.708499	0	50.613747	61.274521	0	0	0	27.133842	7.9044313	0.73226964	0.53870773	0.1284682	0.26773036	0.46129227	0.13926215	199.7184	146.92654	35.038273	73.020477	125.81233	37.982204	1.728	-1.726	1.728	-1.726	0.15277778	0.19177288	0.73226964	0.53870773	0.1284682	0.26773036	0.46129227	0.13926215	199.7184	146.92654	35.038273	73.020477	125.81233	37.982204	0.15277778	0.19177288	15.879017	6.2456746	2.933454	12.336587	4.7864585	2.2245572	2.8118362	46.095066	23.346933	8.0154257	3	0	0	3	14	13.566921	0	0	5.6825762	166.9191	34.357582	27.133842	2.7648399	0	31.014997	47.724434	25.385227	24.014334	0	0	88.215919	18.868406	69.408775	7.98985	47.724434	0	43.028412	6.37115	20.767498	107.08433	13.004248	66.652031	66.400002	0.72965801	272.73886	391.06403	1.33	6.705277	-156.34511	-1109.5536	-63.453732	-9.0809498	9.0809498	0.095519997	96.005196	42.191364	-9.5946598	43.95961	0.70486635	-7.1920481	0.47227764	7.5024381	14.637509	1.1746358	53.554268	5.7767472	-156.74855	-1094.6892	-31.77779	-9.3310299	9.3310299	-0.039969999	1.0486898	3291.144	3.3961732	6.9096117	-145.26108	-1088.3929	-76.165138	-9.4228001	9.4228001	-0.13125999	497.7287	298.24448	199.48422	413.14661	84.582108	515.36646	344.30978	98.760262	171.0567	0.59921092	0.40078905	0.83006382	0.16993617	1.0354365	0.69176191	301.02066	1.0065008	0.105074	3.0665295	1.7603691	0.99401921	283.5
0	O=C(OCCC)C1=C(NC(C)=C(C(=O)OCCC)C1c1cccc(OC)c1O)C	167	12	0.5	1	6	3.2511446	9.4861984	2034	50	6	58	85.264175	1.470072	29	16	0.27118644	6	59	4	16	0.27118644	49	0	17.626284	14.637828	9.7540817	7.0242558	0	403.47498	29	0	22	0	0	0	1	6	0	0	30	21.551678	15.72325	13.865809	8.3854103	0	0.37091795	5.9068904	142	2.3852448	2.5032473	-2.5032473	0.11660835	0.14262201	115.3254	72.55645	25.536053	0	10.324173	29.416998	0	69.361427	62.005161	0	0	0	27.270733	15.278809	0.80731565	0.407226	0.099630095	0.19268437	0.59277397	0.093054272	344.78448	173.91612	42.549541	82.29071	253.15907	39.741173	2.5039999	-2.5050001	2.5039999	-2.5050001	0.11661342	0.14251497	0.80731565	0.407226	0.099630095	0.19268437	0.59277397	0.093054272	344.78448	173.91612	42.549541	82.29071	253.15907	39.741173	0.11661342	0.14251497	25.262222	12.142772	6.0357141	20.51199	9.7818327	4.83391	6.918788	63.968998	40.027004	11.048938	3	0	0	2	16	27.133842	0	0	5.6825762	285.2858	67.244408	13.566921	3.5420001	54.395866	15.490929	69.724205	41.852516	3.185575	47.268513	4.4107962	52.929554	37.736813	143.79091	10.84355	69.724205	36.385113	18.01075	29.967873	0	90.666367	57.343445	168.68793	94.089996	0.72936267	427.0752	553.18848	4.112	2.561053	-231.81818	-1985.5562	-218.47462	-8.4149904	8.4149904	-0.43221	74.167809	19.959156	0.29831958	55.243855	0.079369172	-2.5535488	1.2113079	6.3276191	2.7971237	-8.6534967	54.945534	2.2739062	-232.60645	-1957.0557	-208.19412	-8.7221804	8.7221804	-0.2439	0.82651341	5500.1475	3.6921458	2.6384809	-215.8726	-1955.7255	-196.92908	-8.5811901	8.5811901	-0.52100998	663.77966	501.69125	162.08839	591.06958	72.710045	1256.2349	406.0314	339.60287	850.20349	0.75580996	0.24419005	0.89046055	0.10953943	1.8925481	0.61169606	448.38272	1.0163498	0.49364975	2.8884518	2.4728584	2.0294323	396.98438
0	ClC=1NN(c2ccccc2)C(=O)C=1C=O	167	8	0.5	1	4	2.7151153	7.5209556	353	22	6	22	41.236729	1.8743968	7	2	0.086956523	6	23	3	2	0.086956523	14	0	8.3617048	5.4641018	4.6269522	2.6993587	1	222.631	15	0	10	1	0	0	2	2	0	0	16	10.836499	6.5520415	7.236382	3.8914115	0	0.59002918	5	76	1.9922365	1.3022331	-1.3022331	0.21422949	0.22686788	0	28.026482	15.484684	27.123898	0	12.949531	0	24.509808	66.346657	0	3.8753545	0	27.133842	0	0.80489987	0.59316385	0.13207012	0.19510013	0.40683615	0.063030005	165.36688	121.86566	27.133842	40.083374	83.584595	12.949531	1.303	-1.302	1.303	-1.302	0.21412125	0.2265745	0.80489987	0.59316385	0.13207012	0.19510013	0.40683615	0.063030005	165.36688	121.86566	27.133842	40.083374	83.584595	12.949531	0.21412125	0.2265745	11.484375	4.8884296	2.24	8.1933174	3.3946741	1.5212829	1.8542428	28.251551	11.308449	5.6657391	2	0	0	1	8	27.133842	0	0	9.4210396	132.89143	28.65984	0	1.1871001	20.89002	5.2587838	67.869652	0	0	6.2573543	0	88.215919	0	41.905392	5.6006699	47.724434	0	20.89002	6.2573543	2.7567475	88.215919	5.2587838	59.293865	49.41	0.86130702	205.45026	258.48041	2.0650001	4.1838708	-121.50218	-615.81879	31.68368	-9.0545197	9.0545197	-1.23197	49.901119	28.441025	-0.99954659	19.378912	0.000125395	-5.4671297	-1.6782436	3.0168767	0.1432174	0.74242592	20.378458	3.4149914	-120.90554	-613.04926	7.4703999	-9.0423203	9.0423203	-1.33468	0.47142863	2074.1953	3.0523336	4.1411896	-109.23819	-598.23761	-0.86940002	-9.0044498	9.0044498	-1.1387399	393.0874	183.50818	209.57921	325.43649	67.650887	239.11116	272.87213	26.071018	33.760956	0.46683815	0.53316188	0.82789862	0.17210138	0.60829008	0.69417673	215.1371	1.1397796	0.00000151	2.8721037	1.4826294	0.003530512	195.32812
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(N)ccc1C=Cc1ccccc1	167	10	0.60000002	1.5	4	2.9720566	8.8821192	1057	49	18	49	89.939896	1.8355081	15	8	0.16	18	50	5	9	0.18000001	27	0	17.007608	10.928204	9.0814047	6.2141018	0	469.366	34	0	20	0	0	0	5	9	0	0	35	25.413485	13.104083	16.005816	8.8989792	0	0.32963872	6.129283	166	0.0000000113	3.2272687	-3.2272687	0.097199656	0.10826401	18.954454	94.015114	17.238026	0	18.782692	13.399102	13.399102	38.973251	73.529427	0	0	0	135.7242	14.418659	0.55358446	0.59905374	0.34245256	0.44641551	0.40094629	0.10396296	242.71027	262.64554	150.14285	195.72375	175.7885	45.580898	3.2279999	-3.2260001	3.2279999	-3.2260001	0.097273856	0.10818351	0.55358446	0.59905374	0.34245256	0.44641551	0.40094629	0.10396296	242.71027	262.64554	150.14285	195.72375	175.7885	45.580898	0.097273856	0.10818351	30.225306	14.666667	9.4363852	20.680311	9.9099197	6.319849	6.0276537	57.919895	20.762106	11.328244	1	0	0	2	18	0	0	0	17.742489	210.23116	177.68047	13.566921	4.4642	58.282413	28.342464	0	203.74004	6.37115	0	0	176.43184	35.286369	19.027166	12.09488	28.342464	25.385227	203.74004	11.614578	13.783738	209.32903	35.286369	0	229.53	0.87818611	438.43402	534.47211	5.3429999	6.0812016	-289.28119	-2216.114	70.107231	-8.8958302	8.8958302	-2.4316199	102.21656	17.290714	-18.01511	50.649918	0.126514	-12.949208	2.7996745	5.9487252	6.7813129	25.401012	68.665024	5.8870339	-289.9884	-2174.8242	110.4186	-9.3946505	9.3946505	-2.5339701	1.2371972	10521.214	4.7345324	6.1854672	-262.00693	-2167.1355	15.00104	-9.2111502	9.2111502	-2.4568501	669.43439	283.31345	386.12094	371.10068	298.33371	914.53577	1245.6262	102.80753	331.09045	0.42321315	0.57678688	0.5543496	0.4456504	1.366132	1.8607144	454.4534	1.2280036	0.11699273	4.3873272	1.6683208	1.5006502	382.21875
0	O=C1C=C(OC)CC(c2ccccc2)C1C#N	167	8	0.5	1	4	2.7650967	7.9066677	492	26	6	30	43.798031	1.4599345	13	4	0.12903225	6	31	2	4	0.12903225	22	1	9.5896187	8.3259087	5.4892979	4.4491944	0	227.263	17	0	14	0	0	0	1	2	0	0	18	12.250712	9.5436058	8.2575502	5.857738	0	0.54234898	5.1699252	84	2.0455506	1.1825272	-1.1825272	0.14845455	0.29770333	58.750034	71.411888	0	8.458519	0	0	0	2.2085397	61.274521	0	17.742489	0	13.566921	2.503756	0.93187988	0.41241777	0.068120144	0.068120144	0.58758223	0	219.84599	97.296227	16.070677	16.070677	138.62044	0	1.184	-1.181	1.184	-1.181	0.14864865	0.29805249	0.93187988	0.41241777	0.068120144	0.068120144	0.58758223	0	219.84599	97.296227	16.070677	16.070677	138.62044	0	0.14864865	0.29805249	13.432098	6.25	3.0625	9.4206142	4.2764616	2.054333	2.3698173	36.01231	17.745691	6.6541729	2	0	0	0	12	31.30941	0	0	0	173.24301	19.420795	0	2.413084	0	5.6876111	34.862103	47.661102	7.5963712	40.627296	4.4107962	105.85911	18.868406	0	6.3002	34.862103	31.059357	4.4107962	29.441545	0	124.72751	5.6876111	35.383869	50.09	0.71613467	235.91666	317.34671	1.426	5.6824732	-122.18298	-749.85895	-5.7628698	-9.7056799	9.7056799	-0.29174	40.74065	11.53933	-1.3141358	31.050978	0.060989451	-4.0814123	0.45887354	3.6725137	0.14361985	-6.0420327	32.365112	5.2886591	-122.42802	-742.61334	0.24999	-9.6149902	9.6149902	-0.41269001	0.62387687	1908.7709	2.8980944	5.7891693	-113.03528	-734.49481	-0.22645	-9.8412304	9.8412304	-0.41887999	443.01013	281.72217	161.28796	404.51791	38.492222	333.55905	190.48109	120.4342	143.07794	0.63592714	0.36407286	0.9131121	0.086887904	0.75293773	0.42997006	253.23985	0.99025267	0.28418446	2.4402442	1.6427312	1.3008686	229.5
0	Clc1cc([N+](=O)[O-])c(NC(=O)OCC)c([N+](=O)[O-])c1	167	9	0.44444445	0.80000001	5	2.9066341	8.2384834	680	28	6	27	55.587975	2.0588138	8	7	0.25925925	6	27	3	7	0.25925925	18	0	10.339618	5.3618073	5.3031878	2.3618073	0	289.63098	19	0	9	1	0	0	3	6	0	0	19	14.576985	6.0080719	8.8622799	3.0067666	0	0.48546076	5.2479277	90	2.8298593	1.984465	-1.984465	0.18411085	0.15022375	37.305965	44.58865	0	15.318564	0	0	32.598614	18.747677	29.581947	0	0	13.566921	70.502747	0	0.55505973	0.50493401	0.32061827	0.4449403	0.49506602	0.12432203	145.5428	132.39929	84.069664	116.66827	129.8118	32.598614	1.98	-1.983	1.98	-1.983	0.18434343	0.15027736	0.55505973	0.50493401	0.32061827	0.4449403	0.49506602	0.12432203	145.5428	132.39929	84.069664	116.66827	129.8118	32.598614	0.18434343	0.15027736	17.052631	7.6952662	4.7950053	13.664186	6.0846295	3.7521253	4.3758693	31.466345	15.211656	6.2212429	1	0	0	1	8	13.566921	0	0	5.6825762	125.24168	109.66402	0	2.7511001	0	39.498619	10.999887	122.79627	0	0	0	38.786976	0	104.60712	6.5745502	49.033337	0	101.87002	0	29.781599	35.286369	28.242895	72.474655	129.97	0.98498929	262.21109	294.04483	2.3559999	1.334963	-180.94864	-1020.0054	-46.8251	-10.26048	10.26048	-1.90671	50.019585	11.886173	-13.136216	23.493793	0.52367651	-9.448247	2.0245719	3.1171129	1.981964	8.9742565	36.630009	1.8512201	-180.61607	-1010.5414	-25.592939	-10.91374	10.91374	-2.04124	0.73698354	3129.5083	3.2871199	1.9178251	-162.58058	-993.25732	-74.499062	-9.90341	9.90341	-1.91663	453.95166	202.93921	251.01245	274.78464	179.16702	401.81964	497.75769	48.07325	95.938072	0.44705024	0.55294973	0.605317	0.39468303	0.88515949	1.0964993	259.08585	1.3356668	0.059510604	3.023531	1.6256814	0.73758417	216.84375
0	Cl.O=C(OC)NCCc1ccccc1N	167	9	1	0	0	2.9688804	7.2685876	351	16	6	30	51.384079	1.7128026	15	7	0.24137931	6	29	1	7	0.24137931	22	0	9.342206	6.2236147	4.3896289	2.6809037	0	230.69499	15	0	10	1	0	0	2	2	0	0	14	10.388906	6.9746914	6.736382	3.5580783	0	0.54200274	4.8073549	62	0.0000000913	1.5785187	-1.5785187	0.2283401	0.21012934	61.951077	29.857702	25.21139	8.6190128	0	0	19.199511	23.164757	36.764713	36.07946	0	13.566921	0	9.2917662	0.8405112	0.45075756	0.086682364	0.15948878	0.54924244	0.07280641	221.64812	118.86761	22.858686	42.058197	144.8387	19.199511	1.5779999	-1.5779999	1.5779999	-1.5779999	0.22813688	0.21039291	0.8405112	0.45075756	0.086682364	0.15948878	0.54924244	0.07280641	221.64812	118.86761	22.858686	42.058197	144.8387	19.199511	0.22813688	0.21039291	15	8.1868515	5.5844874	13.122704	7.0888686	4.7949648	6.2016749	33.585896	19.692104	6.2877522	1	0	0	2	9	13.566921	0	0	23.425066	178.37764	28.402819	0	1.96927	50.90794	7.3166366	10.999887	18.439579	3.185575	54.252274	0	70.572739	0	79.120453	6.19311	34.862103	0	18.01075	3.185575	2.7567475	122.33833	25.756214	87.885361	64.349998	0.77392519	263.7063	298.08435	2.125	3.9551766	-126.47004	-684.45551	-90.902351	-8.7446899	8.7446899	0.23948	38.940033	8.8536463	-4.1876755	19.374352	0.022150848	-2.8628685	0.054424535	4.8524694	4.6858549	5.7829919	23.562027	4.7098746	-125.9669	-677.7157	-70.756409	-9.0475998	9.0475998	-0.10716	0.36273903	2629.1953	3.3759215	4.2665925	-114.71615	-668.19171	-85.361992	-8.8788004	8.8788004	0.061379999	471.11609	288.30585	182.81024	414.96063	56.155445	454.94662	288.47455	105.49561	166.47206	0.61196351	0.38803652	0.88080335	0.11919662	0.96567839	0.61232162	277.47763	1.0298165	0.10310484	3.1439521	1.4553317	1.0095212	224.01562
0	FC(F)(F)C=1[nH0]2[nH0]c(cc2N=C(C)C=1)c1ccc(OC)cc1	167	11	0.45454547	0.83333331	6	3.2415278	8.6172132	1047	35	11	34	61.841053	1.8188545	12	5	0.1388889	11	36	2	5	0.1388889	23	0	11.847884	8.9641018	6.4734211	3.9760678	0	307.27499	22	0	15	0	3	0	3	1	0	0	24	15.905413	10.206742	10.38036	5.4653449	0	0.46637034	5.5849624	120	1.6516843	1.6429212	-1.6429212	0.26440221	0.21176422	58.95681	53.546543	6.6995511	11.190562	0	0	9.0455017	55.51239	24.509808	0	45.146946	5.6825762	0	2.503756	0.93683219	0.48884967	0.03000916	0.063167833	0.5111503	0.033158675	255.56261	133.35547	8.1863317	17.231834	139.43896	9.0455017	1.641	-1.64	1.641	-1.64	0.26447287	0.21219513	0.93683219	0.48884967	0.03000916	0.063167833	0.5111503	0.033158675	255.56261	133.35547	8.1863317	17.231834	139.43896	9.0455017	0.26447287	0.21219513	16.84375	6.4814816	3.5916824	12.061137	4.5608668	2.4955142	2.5004201	40.174515	21.943483	7.5730982	2	0	0	0	13	15.103616	0	0	0	206.8978	42.251492	0	4.0679002	10.999887	28.955841	0	0	0	52.169399	0	114.55817	0	85.777702	7.7312002	0	91.105339	7.7595162	5.2434282	11.02699	105.85911	2.7567475	68.709885	39.41	0.84134275	272.79443	365.21976	3.14376	3.0542502	-194.259	-1151.5187	-58.42374	-8.7061005	8.7061005	-1.14417	54.100174	12.863698	0.17900315	37.120308	0.000272085	-3.9942274	-0.13155925	3.7475097	0.71515071	0.49994868	36.941303	3.3512709	-193.75232	-1149.1554	-93.0448	-8.6823997	8.6823997	-1.33973	0.88611537	4779.5601	3.9439404	3.1286798	-176.14911	-1115.4534	-93.013344	-8.7762804	8.7762804	-1.49028	519.15289	300.49237	218.66052	491.46414	27.688736	493.10797	358.60324	81.831848	134.50471	0.57881284	0.42118713	0.94666553	0.053334456	0.9498319	0.6907469	294.57822	1.1345102	0.009573516	4.1615181	1.6776609	0.40718099	270.84375
0	Clc1ccc(OC(C)C(=O)Nc2ccc3[nH0]c(sc3c2)SCc2ccccc2)c(C)c1	167.5	19	0.47368422	0.89999998	10	3.97733	9.5703859	3261	45	21	52	88.145096	1.695098	21	10	0.18181819	22	55	1	10	0.18181819	32	0	19.482403	14.13531	11.967584	7.1063299	0	469.02899	31	0	24	1	0	0	2	2	0	2	34	21.794317	16.258783	14.974367	9.6454315	0	0.36875206	6.0874629	162	1.1696866	2.063195	-2.063195	0.12328717	0.1609436	56.01976	76.994377	4.9049287	28.379631	0	12.949531	0	119.62646	90.856468	19.760618	0	0	19.249496	2.6406472	0.91923708	0.58447903	0.050744232	0.080762945	0.41552097	0.030018715	396.54224	252.13368	21.890144	34.839676	179.24823	12.949531	2.0650001	-2.062	2.0650001	-2.062	0.12300242	0.16100873	0.91923708	0.58447903	0.050744232	0.080762945	0.41552097	0.030018715	396.54224	252.13368	21.890144	34.839676	179.24823	12.949531	0.12300242	0.16100873	24.134949	11.421457	6.7566791	20.439856	9.6165543	5.6646996	6.3406768	68.026649	32.791348	13.197274	2	0	0	1	22	19.249496	0	0	5.6825762	341.17804	47.962582	0	7.0211201	10.999887	40.055065	30.330866	0	6.37115	0	0	200.46556	0	194.53165	13.10777	23.862217	27.785418	0	18.083227	27.158033	211.30859	5.2587838	169.2979	51.220001	0.79523712	431.38193	589.79767	7.0739999	4.3795629	-224.53113	-1679.474	23.849939	-8.2286301	8.2286301	-0.65717	79.390671	15.487856	-0.3746337	56.123425	0.006301452	-3.4039724	-0.014761933	6.4194322	0.47496474	1.3684152	56.498058	4.3323584	-227.00998	-1667.894	8.1944103	-8.7556801	8.7556801	-0.8348	0.60503942	17444.377	6.0985684	5.1976528	-206.68312	-1643.5745	25.653999	-8.6254997	8.6254997	-0.98177999	778.40369	422.39011	356.01358	753.45477	24.948889	872.23553	734.09998	66.376526	138.13556	0.54263633	0.45736369	0.96794868	0.032051351	1.120544	0.94308394	477.17191	1.0964226	0.042654313	6.1667218	1.695544	1.2736082	427.78125
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[nH0]1c(ccc2ccccc12)C=Cc1ccc(N(C)C)cc1	167.5	13	0.69230771	2.25	4	3.3035362	9.093502	1484	55	22	58	100.1667	1.7270122	21	9	0.15000001	23	60	4	10	0.16666667	33	0	19.715675	14.582904	10.679905	7.1247854	0	503.47098	37	0	25	0	0	0	5	7	0	0	39	27.112156	17.095648	17.561459	10.215476	0	0.31532151	6.2854023	186	0.00000000999	3.0441532	-3.0441532	0.10304653	0.11477644	34.500408	109.70842	0	0	18.782692	6.6995511	13.399102	109.96043	85.784325	0	0	5.6825762	101.79314	7.7675405	0.68805623	0.62943077	0.23324904	0.31194374	0.37056923	0.078694724	339.95358	310.98804	115.24326	154.1246	183.09016	38.881344	3.04	-3.043	3.04	-3.043	0.10328947	0.11468945	0.68805623	0.62943077	0.23324904	0.31194374	0.37056923	0.078694724	339.95358	310.98804	115.24326	154.1246	183.09016	38.881344	0.10328947	0.11468945	31.526627	15.123457	9.2706614	21.8479	10.365206	6.3032689	6.1204863	69.116653	30.025347	13.263248	2	0	0	1	21	5.6825762	0	0	0	305.61902	150.44897	13.566921	5.5879998	28.509541	38.042377	0	152.80502	5.9423227	65.794373	0	216.43532	35.286369	16.270418	13.951	21.256849	42.170757	155.92934	11.185751	15.744092	211.71822	35.286369	65.794373	173.82001	0.80477887	494.07819	625.60162	6.1230001	2.4437141	-292.92728	-2435.8013	107.44922	-7.9733	7.9733	-2.3096099	109.06269	20.862253	-18.281628	63.871189	0.13625294	-9.4676371	3.2766304	7.5499492	4.5433936	13.366413	82.152817	1.2026051	-293.58353	-2367.9094	127.48527	-8.2193298	8.2193298	-2.4707301	0.12006004	13906.411	5.2555757	1.6262736	-266.34512	-2385.2083	45.121731	-8.3114204	8.3114204	-2.38082	727.82745	347.30429	378.02603	498.39908	229.42842	1055.8051	1150.3331	30.721729	94.528137	0.47717941	0.51938957	0.68477637	0.31522363	1.4506254	1.5805025	513.07672	1.1237408	0.069297448	5.3003745	1.6743562	1.3952922	448.03125
0	ClC(c1[nH0]cccc1)C(Cl)c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	167.5	9	0.55555558	1.25	4	2.8887124	8.9924784	1102	54	18	48	97.122894	2.0233936	13	8	0.1632653	18	49	4	8	0.1632653	27	0	18.645258	10.428204	10.05115	5.6814094	1	526.245	35	0	19	2	0	0	5	9	0	0	36	26.283728	12.26722	16.450172	7.857738	0	0.32256484	6.1699252	172	0.0000000117	3.2099936	-3.2099936	0.097722754	0.10884665	31.209358	100.43844	0	0	18.782692	13.399102	13.399102	24.509808	49.019615	59.163895	0	0	141.40677	7.7675405	0.57578576	0.61396188	0.32493031	0.42421427	0.38603815	0.099283949	264.34113	281.86761	149.17432	194.7552	177.2287	45.580898	3.2119999	-3.2079999	3.2119999	-3.2079999	0.097758405	0.10879052	0.57578576	0.61396188	0.32493031	0.42421427	0.38603815	0.099283949	264.34113	281.86761	149.17432	194.7552	177.2287	45.580898	0.097758405	0.10879052	31.219135	14.8104	8.7719831	24.120853	11.350704	6.683527	7.8225331	59.18631	21.395691	11.910782	2	0	0	1	19	5.6825762	0	0	0	249.10002	177.68047	13.566921	5.5576	25.385227	45.127995	0	203.74004	5.9423227	0	0	176.00302	9.4516554	94.567703	12.28134	28.342464	42.170757	203.74004	20.637405	11.02699	176.00302	0	78.297287	216.39999	0.95935786	459.09631	548.53876	5.4130001	5.63135	-314.96085	-2335.2637	51.308971	-10.17363	10.17363	-2.25825	95.208107	18.023001	-19.330603	52.597828	0.11913186	-18.87619	3.2553198	8.2433071	10.858032	12.969515	71.928429	6.6482277	-313.98431	-2307.6802	90.758362	-10.11664	10.11664	-2.3733499	1.2073344	13597.83	5.0832424	5.6872725	-283.0162	-2282.9751	-5.4717598	-10.3522	10.3522	-2.2091899	740.6366	274.91116	465.72546	422.04446	318.59216	883.01465	1494.0472	190.8143	611.03265	0.37118223	0.62881774	0.56984013	0.43015987	1.1922374	2.0172474	471.45053	1.2833288	0.076891817	4.7387829	1.777252	1.3140348	410.0625
0	Brc1ccc(cc1)C=CC(=O)c1ccc(Cl)cc1	167.5	12	0.5	1	6	3.2977488	7.9950981	702	23	12	28	42.783298	1.527975	10	3	0.10344828	12	29	2	4	0.13793103	15	0	11.779606	8.2735023	6.5564694	4.8034182	1	321.60098	18	1	15	1	0	0	0	1	0	0	19	12.957819	9.957819	8.6478672	6.9158163	0	0.52150291	5.2479277	88	1.645624	0.89677095	-0.89677095	0.2074988	0.32035029	8.9804935	42.653858	0	8.458519	0	0	0	87.992867	109.9715	0	0	0	13.566921	0	0.95005262	0.77876461	0.0499474	0.0499474	0.22123536	0	258.05725	211.5313	13.566921	13.566921	60.092873	0	0.89700001	-0.89899999	0.89700001	-0.89899999	0.20735785	0.31924361	0.95005262	0.77876461	0.0499474	0.0499474	0.22123536	0	258.05725	211.5313	13.566921	13.566921	60.092873	0	0.20735785	0.31924361	14.409972	6.9632001	4.5659928	12.31271	5.8910327	3.8346624	4.0296984	39.09993	13.60007	7.9143744	1	0	0	0	16	13.566921	0	0	0	242.48077	8.458519	0	5.0981998	0	5.6876111	0	0	30.233366	0	0	165.34438	17.643185	85.102737	8.0022497	23.862217	0	0	6.37115	6.5557108	158.78867	23.330795	85.102737	17.07	0.89995587	271.62418	357.35196	5.4549999	3.1446269	-134.60147	-739.51935	36.214088	-9.4012299	9.4012299	-0.75576001	55.023285	5.9431949	0.4442127	36.866543	0.071597062	-2.2189384	0.78182906	2.6794689	0.076533414	8.6806526	36.422329	2.8878999	-133.63458	-732.48743	29.82552	-9.46068	9.46068	-0.80419999	0.59109426	6702.3223	4.5651383	2.9744112	-125.46938	-726.03827	37.066818	-9.5693398	9.5693398	-0.76490003	515.7074	195.22371	320.48367	498.85159	16.855789	175.11568	288.11484	125.25996	112.99915	0.37855521	0.62144482	0.9673152	0.032684792	0.33956403	0.55867887	293.45529	1.2197015	0.089807667	3.4966879	1.2789743	1.0478849	263.67188
0	O=C(N)NN=C(O)Cc1ccccc1	167.5	9	0.44444445	0.80000001	5	2.9979811	7.2692428	353	14	6	25	42.758446	1.7103378	11	6	0.23999999	6	25	2	7	0.28	17	0	7.4738841	5.0938582	4.0314102	2.6177905	0	193.20599	14	0	9	0	0	0	3	2	0	0	14	10.388906	5.9746914	6.6815405	3.6329932	0	0.59167278	4.8073549	62	2.1032617	1.6593218	-1.6593218	0.2011337	0.2113097	17.232086	21.326929	0	38.806568	10.324173	0	17.440542	2.2085397	61.274521	9.4210396	0	17.442276	0	14.418659	0.71592677	0.49912989	0.15179439	0.28407326	0.50087011	0.13227886	150.26968	104.76504	31.860935	59.625648	105.1303	27.764715	1.661	-1.659	1.661	-1.659	0.20108369	0.21157324	0.71592677	0.49912989	0.15179439	0.28407326	0.50087011	0.13227886	150.26968	104.76504	31.860935	59.625648	105.1303	27.764715	0.20108369	0.21157324	12.071428	6.4775085	5.480969	8.6939182	4.5347915	3.7542765	2.8160789	28.078724	12.983277	5.2372346	3	0	0	3	7	22.987961	0	0	27.163528	97.059509	30.390074	13.566921	0.76887	50.785416	9.644557	0	25.385227	3.185575	35.531414	0	88.215919	0	23.862217	5.2928901	23.862217	16.663008	43.273457	3.185575	32.897186	107.08433	9.644557	0	87.709999	0.76834655	209.89534	251.45685	1.1569999	7.2152162	-111.18257	-571.17548	-9.2292404	-9.0514603	9.0514603	-0.11541	33.258919	8.6928501	-3.7227428	17.417477	0.038308889	-9.0946112	0.62503576	1.784691	2.9075849	4.7005558	21.140219	6.844892	-111.50369	-568.22888	-23.49332	-9.2324696	9.2324696	-0.21335	1.0008377	2069.3362	3.2726927	7.3927832	-100.11327	-554.88818	-19.77919	-8.8237104	8.8237104	-0.29938999	409.25641	240.98981	168.26659	301.00122	108.25517	400.28409	279.15427	72.723221	121.12981	0.58884799	0.41115201	0.73548323	0.26451674	0.97807652	0.68210119	216.91283	1.0576669	0.079087198	3.1957712	1.0824394	0.89872903	182.67188
0	N=1N(c2ccccc2)C(CC=1c1ccc2ccccc2c1)c1ccc(C)cc1	167.5	13	0.46153846	0.85714287	7	3.4401438	9.3400326	2013	45	22	50	59.873882	1.1974776	22	4	0.074074075	23	54	1	4	0.074074075	30	0	15.916489	15.022061	9.7533245	8.8479118	0	362.47598	28	0	26	0	0	0	2	0	0	0	32	18.924074	17.639618	13.77599	12.292827	0	0.40790597	6	154	1.2723348	1.3895997	-1.3895997	0.048474204	0.14129345	36.727795	82.357071	0	0	0	0	0	64.34655	161.52229	0	9.4210396	0	0	0	1	0.66395777	0	0	0.3360422	0	354.37476	235.28987	0	0	119.08487	0	1.3890001	-1.39	1.3890001	-1.39	0.048236143	0.1410072	1	0.66395777	0	0	0.3360422	0	354.37476	235.28987	0	0	119.08487	0	0.048236143	0.1410072	19.933594	9.0133333	4.396462	13.786821	6.1414852	2.9638858	3.0239842	62.629444	26.030554	11.493118	1	0	0	0	24	9.4210396	0	0	0	315.89511	13.399102	0	6.5994201	3.0017917	2.7567475	0	0	9.5567245	16.663008	0	287.43689	22.850374	36.082764	11.8054	0	16.663008	3.0017917	13.538693	7.9026761	301.15936	2.7567475	33.326015	15.6	0.66976559	354.37476	541.1983	6.5840001	2.2572119	-175.29402	-1421.3918	150.73174	-7.91851	7.91851	-0.55985999	96.08535	14.221249	-0.64196289	67.070229	0.035855729	-0.7195695	0.61299074	7.0191879	0.30734947	7.1258349	67.712196	2.0429735	-175.48425	-1411.8185	126.55664	-8.0402498	8.0402498	-0.61615002	0.38736159	7079.3193	4.4193268	2.5565526	-162.2437	-1395.1945	128.11	-7.9836102	7.9836102	-0.73967999	668.42609	373.2576	295.16846	668.42609	0	518.45483	410.28415	78.089149	108.17065	0.55841273	0.4415873	1	0	0.77563524	0.61380637	406.51044	0.94521713	0.092104241	3.9952867	2.4706872	1.2125168	383.48438
0	O=C(Nc1ccccc1NNc1ccccc1)C	167.5	10	0.5	1	5	3.1486831	8.0286398	666	22	12	33	49.803791	1.5092058	15	6	0.17647059	12	34	1	6	0.17647059	21	0	10.104401	8.1961527	5.6921582	4.2380338	1	241.29399	18	0	14	0	0	0	3	1	0	0	19	12.794683	9.6733618	8.7540197	6.0436769	0	0.52150291	5.2479277	86	1.7463158	1.5039896	-1.5039896	0.14772159	0.21611345	38.243385	51.787575	17.238026	8.6190128	12.949531	0	0	49.019615	61.274521	0	0	7.7507091	13.566921	0.13689101	0.8679744	0.50558573	0.082331762	0.13202561	0.49441427	0.049693849	226.18214	131.74866	21.454521	34.404053	128.83754	12.949531	1.503	-1.505	1.503	-1.505	0.14770459	0.21594684	0.8679744	0.50558573	0.082331762	0.13202561	0.49441427	0.049693849	226.18214	131.74866	21.454521	34.404053	128.83754	12.949531	0.14770459	0.21594684	14.409972	7.5555553	4.8979592	10.248212	5.2553568	3.3510284	2.9921117	38.743896	18.016106	7.1917939	1	0	0	3	10	13.566921	0	0	24.524654	171.68491	33.048183	0	3.0840001	0	59.04599	23.862217	0	0	0	0	158.78867	0	41.596256	7.4433098	23.862217	0	0	0	62.057449	158.78867	5.2587838	33.326015	53.16	0.7056818	260.58618	341.9303	2.283	3.9681606	-127.42127	-798.138	50.68177	-8.7065897	8.7065897	-0.061629999	68.483681	15.370733	-2.3143687	34.202053	0.15817232	-1.2071993	-0.077418156	3.3193617	0.85704553	15.510779	36.516422	4.3831429	-127.65843	-794.77179	50.98819	-8.8531599	8.8531599	-0.21336	0.54448324	2843.0715	3.4325798	3.8693972	-115.73174	-778.34802	36.400711	-8.6386805	8.6386805	-0.17761999	481.12982	293.86774	187.26208	425.10886	56.020966	441.6832	281.82944	106.60565	159.85378	0.6107868	0.3892132	0.8835637	0.11643628	0.91801256	0.5857659	278.61569	0.99470633	0.10179537	3.2814782	1.6377653	1.0469682	242.57812
0	O1C(c2ccccc2)C2C=3CCCCC=3C1C(C#N)(C#N)C2(C#N)C#N	167.8	9	0.44444445	0.80000001	5	2.9266677	9.1782475	1343	58	6	42	62.238667	1.481873	16	5	0.11111111	6	45	1	5	0.11111111	34	4	14.144332	11.947229	8.7603312	7.3944993	0	340.38599	26	0	21	0	0	0	4	1	0	0	29	18.363596	13.656489	12.686148	9.0412235	0	0.42228913	5.8579812	146	1.8006191	1.7114433	-1.7114433	0.11915199	0.21100062	38.388474	115.96066	4.9049287	0	0	0	0	39.222332	63.483059	0	70.969955	0	0	2.503756	0.99253577	0.52522862	0.007464247	0.007464247	0.47477135	0	332.92941	176.17911	2.503756	2.503756	159.25406	0	1.7130001	-1.711	1.7130001	-1.711	0.11908932	0.21098773	0.99253577	0.52522862	0.007464247	0.007464247	0.47477135	0	332.92941	176.17911	2.503756	2.503756	159.25406	0	0.11908932	0.21098773	19.322235	7.4380164	2.5555556	13.307904	5.039619	1.7112923	2.5794909	52.830688	22.047312	9.7423954	5	0	0	0	21	73.473717	0	0	0	249.22568	0	0	3.789536	0	0	17.468536	190.64441	7.5963712	6.37115	0	88.215919	81.942268	0	9.0468998	10.999887	124.23743	4.4107962	88.901009	0	163.68954	0	0	104.39	0.73615634	335.43317	462.38272	1.625	6.394701	-175.51868	-1324.6731	267.23615	-9.6117201	9.6117201	-0.63069999	493.68863	268.38696	-1.1724817	125.61332	1.1096896	-8.0880194	-2.6754079	97.310043	0.31438139	4.3006701	126.71447	6.4489799	-175.72668	-1288.7394	247.50722	-9.9013996	9.9013996	-0.39155999	0.72227436	3785.4351	3.3348174	6.6596661	-159.0269	-1277.0935	265.02127	-9.7824001	9.7824001	-0.76138997	545.3902	267.30902	278.08118	533.32397	12.066195	457.90033	475.79691	10.772161	17.896549	0.49012434	0.50987566	0.97787601	0.022123968	0.83958304	0.87239724	347.50891	1.0278227	0.28929839	2.5496728	1.906463	1.3713789	331.17188
0	O=C1Cc2c1c(C)c1c(CC1=O)c2C(=O)OC	168	7	0.42857143	0.75	4	2.6250033	7.9187961	458	29	6	27	39.056965	1.4465543	10	4	0.13793103	6	29	3	4	0.13793103	20	0	9.5472069	7.9142137	5.3889585	4.1642137	0	230.21899	17	0	13	0	0	0	0	4	0	0	19	12.317472	8.6103659	8.0577497	5.2103434	0	0.56150466	5.2479277	98	1.8634557	1.2566948	-1.2566948	0.23406251	0.25045389	76.675064	15.004698	0	16.917038	0	14.708499	0	25.373297	0	0	0	0	40.700764	2.503756	0.69818598	0.35739368	0.2251606	0.30181405	0.64260632	0.076653428	133.97009	68.577812	43.204517	57.913017	123.3053	14.708499	1.256	-1.257	1.256	-1.257	0.23407644	0.25059667	0.69818598	0.35739368	0.2251606	0.30181405	0.64260632	0.076653428	133.97009	68.577812	43.204517	57.913017	123.3053	14.708499	0.23407644	0.25059667	12.055402	4	1.4820416	8.7023706	2.8229876	1.0271852	1.4450991	32.755932	15.72207	5.980011	3	0	0	0	10	40.700764	0	0	0	109.9351	34.129295	0	1.25916	0	19.120686	10.999887	0	90.700096	73.120682	0	0	0	33.326015	5.8587499	82.58654	0	0	19.113449	0	37.736813	19.120686	68.709885	0	0.80417454	191.88312	286.27988	1.403	2.4238255	-133.56195	-750.01965	-41.341202	-10.06194	10.06194	-1.05676	62.805714	42.800922	-1.4460927	23.273462	0.000115611	-4.0885954	-5.0746245	2.8135464	0.62408674	-1.0077076	24.719555	2.5156431	-133.98981	-747.25739	-82.611938	-10.04312	10.04312	-1.18968	0.83620346	1975.2058	2.9291093	2.3945844	-124.29806	-735.89563	-70.070419	-10.07906	10.07906	-1.0553499	423.59192	300.13593	123.45599	320.24658	103.34532	376.9707	155.18417	176.67993	221.78654	0.70854968	0.29145029	0.75602621	0.24397379	0.88993841	0.36635301	237.48004	1.0957917	0.03283041	2.6795945	1.9091985	0.48552009	210.09375
0	BrC(CCC1(C(=O)C2(C)CCC1C2(C)C)C1(CCC(Br)c2ccccc2)C(=O)C2(C)CCC1C2(C)C)c1ccccc1	168	15	0.46666667	0.875	8	3.5046983	10.561377	5045	93	12	90	112.76733	1.2529703	48	15	0.15789473	12	95	2	15	0.15789473	81	0	29.484177	24.739758	18.026659	15.350625	1	696.60797	42	2	38	0	0	0	0	2	0	0	47	30.346724	26.346724	19.71567	17.406267	0	0.3002032	6.5545888	250	1.44155	2.1695616	-2.1695616	0.067760624	0.13651524	162.08467	42.653858	16.917038	0	0	0	0	74.027588	322.28479	0	0	0	27.133842	0	0.95793867	0.65640217	0.042061333	0.042061333	0.3435978	0	617.96796	423.44623	27.133842	27.133842	221.65556	0	2.178	-2.1719999	2.178	-2.1719999	0.067493111	0.13627993	0.95793867	0.65640217	0.042061333	0.042061333	0.3435978	0	617.96796	423.44623	27.133842	27.133842	221.65556	0	0.067493111	0.13627993	31.961069	10.78238	4.1245289	30.586496	10.307326	3.9398003	7.5063095	106.59007	56.969936	17.886766	2	0	0	0	38	27.133842	0	0	0	561.59186	16.917038	0	11.0334	0	11.375222	47.724434	0	15.192742	0	0	176.43184	159.50789	291.86429	17.9014	47.724434	0	8.8215923	14.931801	0	327.37909	11.375222	291.86429	34.139999	0.78824025	645.10181	883.75085	10.016	4.0008445	-297.9635	-3559.6423	26.832689	-9.3753796	9.3753796	0.062629998	523.39044	265.49152	1.1568258	136.18024	0.43701002	-3.4419079	0.49483132	88.843117	0.16096638	32.641201	134.88391	0							0.93401259	13340.335	4.3761191	4.3518939	-283.40652	-3514.5776	0.48089999	-9.5079098	9.5079098	-0.64113998	809.01788	450.56952	358.44839	799.7171	9.3008108	981.34039	778.54993	92.121117	202.79048	0.55693394	0.44306609	0.98850358	0.011496422	1.2130021	0.96233952	633.0993	1.0913543	0.50938261	3.1064062	2.3772719	2.2170746	638.29688
0	Clc1ccc(NC=C2C(=O)C3(C)CCC2C3(C)C)cc1	168	10	0.5	1	5	3.1333284	8.3240728	818	35	6	40	56.951694	1.4237924	20	5	0.11904762	6	42	2	6	0.14285715	34	0	12.920457	10.878315	7.5089402	6.1991944	0	289.806	20	0	17	1	0	0	1	1	0	0	22	14.543606	11.836499	9.3600092	7.29706	0	0.49991596	5.4594316	114	1.5976264	1.0926843	-1.0926843	0.15263848	0.26700011	73.143242	21.326929	8.6190128	8.458519	0	0	0	83.168159	85.824982	0	0	0	13.703812	0	0.95342714	0.62090153	0.046572849	0.046572849	0.3790985	0	280.54083	182.69695	13.703812	13.703812	111.54771	0	1.096	-1.094	1.096	-1.094	0.15237226	0.26691043	0.95342714	0.62090153	0.046572849	0.046572849	0.3790985	0	280.54083	182.69695	13.703812	13.703812	111.54771	0	0.15237226	0.26691043	14.917356	5.0253062	2.2032001	12.961879	4.3323345	1.8884811	2.8077598	47.33786	23.90214	8.2192059	1	0	0	1	16	13.566921	0	0	5.6825762	241.89459	15.158071	0	4.6873002	0	23.698362	23.862217	0	4.4107962	3.185575	0	91.287704	37.736813	141.88344	8.3116703	23.862217	0	4.4107962	3.185575	24.268105	125.5239	5.6876111	139.12669	29.1	0.72940397	294.24466	397.31891	3.467	3.6609187	-145.06601	-1034.6216	163.62572	-8.01369	8.01369	0.00879	261.60043	157.73776	0.77945715	60.439686	0.16319893	-3.3713279	-3.0772862	31.663513	0.081894621	14.731779	59.648586	3.7003682	-144.50906	-1017.4867	175.82484	-8.7353201	8.7353201	-0.25031	0.80912828	3900.4624	3.6686339	2.901896	-133.93123	-1018.7679	135.91075	-8.0978298	8.0978298	-0.24642999	509.80783	291.59116	218.21667	489.81607	19.991756	319.58392	238.72905	73.374474	80.854858	0.57196289	0.42803714	0.96078569	0.039214298	0.62687129	0.46827263	312.52014	1.0146936	0.13632789	3.1383438	1.5567076	1.1587584	285.60938
0	ClCc1c(C)c(C)cc(C)c1C	168	5	0.40000001	0.66666669	3	2.212085	6.9007916	180	19	6	27	31.724855	1.1749947	15	5	0.18518518	6	27	0	5	0.18518518	21	0	8.9183502	7.7844572	4.7326875	3.9309037	1	182.694	12	0	11	1	0	0	0	0	0	0	12	9.3009653	8.3009653	5.5745859	4.8674793	0	0.65002245	4.5849624	58	2.7072616	0.53935128	-0.53935128	0.11550682	0.22319163	70.727921	4.2653861	0	0	0	0	0	86.033409	12.254904	29.581947	0	0	0	0	1	0.63032639	0	0	0.36967361	0	202.86357	127.87026	0	0	74.993309	0	0.542	-0.537	0.542	-0.537	0.11439114	0.22346368	1	0.63032639	0	0	0.36967361	0	202.86357	127.87026	0	0	74.993309	0	0.11439114	0.22346368	10.083333	3.8062284	1.8595041	9.2413359	3.4584944	1.6782222	2.6634259	31.541895	16.818106	5.4768734	0	0	0	0	12	0	0	0	0	192.18665	0	0	3.9254799	0	0	0	0	15.927875	0	0	17.643185	0	191.63614	5.5152001	0	0	0	15.927875	0	36.826622	0	172.4527	0	0.6843195	202.86357	266.97177	3.8529999	1.7027501	-86.276169	-480.74582	-18.47509	-8.9667902	8.9667902	0.17935	34.90451	1.9418184	-0.58780301	27.845722	0.027975773	-0.52719796	0.26138431	4.7276192	0.007911363	0.09998972	28.433525	2.3019876	-85.614342	-475.65652	-10.12458	-9.3135796	9.3135796	-0.33155	0.27088541	1222.4592	2.5867536	1.5601593	-80.324478	-471.69772	-19.515141	-9.0791502	9.0791502	0.054639999	383.93228	220.43114	163.50114	383.93228	0	119.47368	87.80011	56.93	31.673567	0.57414067	0.42585933	1	0	0.31118426	0.22868645	223.04471	0.90596741	0.072194241	2.2171018	1.9233866	0.59571272	201.65625
0	Clc1ccc(cc1)C(O)C1C(=O)N(N=C1C(F)(F)F)c1ccccc1	168	12	0.5	1	6	3.2430942	9.0235806	1412	41	12	37	71.488472	1.9321208	12	5	0.12820514	12	39	2	5	0.12820514	25	0	13.368529	9.350853	7.6484466	5.1814094	1	368.742	25	0	17	1	3	0	2	2	0	0	27	18.189871	10.905413	11.786713	7.0714984	0	0.42433795	5.7548876	134	1.7625498	2.0629828	-2.0629828	0.20983309	0.18712617	8.7851324	54.258339	0	6.6995511	10.324173	12.949531	9.0455017	51.228157	90.856468	0	45.146946	0	13.566921	7.7675405	0.82727373	0.67143291	0.06868165	0.17272629	0.32856712	0.10404464	256.97458	208.56602	21.334461	53.653667	102.06223	32.319206	2.062	-2.0650001	2.062	-2.0650001	0.20999031	0.18692493	0.82727373	0.67143291	0.06868165	0.17272629	0.32856712	0.10404464	256.97458	208.56602	21.334461	53.653667	102.06223	32.319206	0.20999031	0.18692493	19.753086	7.9349999	4.2958579	15.516594	6.1661944	3.3112917	3.8271334	45.576515	20.085484	8.793189	3	0	0	1	18	22.987961	0	0	0	234.02515	26.348633	13.566921	4.0764999	28.387018	15.775047	23.862217	0	7.5963712	16.663008	0	162.28926	6.4686494	86.785728	8.7770796	23.862217	86.928574	15.172104	9.6542244	6.2573543	158.78867	8.0155315	39.148643	52.900002	0.89128375	310.62827	413.72009	3.9307599	2.1806643	-226.52141	-1452.5234	-120.81742	-9.1924896	9.1924896	-0.75279999	63.337635	11.855967	-1.1861892	39.150749	0.012564355	-4.91679	0.031526852	4.3632116	0.99743497	7.9236145	40.336941	2.8380582	-225.21126	-1436.6134	-145.63002	-9.6316795	9.6316795	-0.78320003	0.41453663	5816.1328	3.9715118	2.2559576	-205.8649	-1412.759	-141.91261	-9.29603	9.29603	-1.09569	545.93829	222.50098	323.43729	496.9902	48.948063	458.79703	667.89801	100.93632	209.101	0.40755704	0.59244299	0.91034138	0.089658603	0.84038258	1.2233948	329.95364	1.2139654	0.075403944	3.2305717	2.1637843	0.88710791	303.75
0	O=C(Nc1cc(ccc1C=CC(=O)OC)C=CC(=O)OC)C	168	13	0.46153846	0.85714287	7	3.4334426	8.6190653	1192	28	6	39	61.034176	1.564979	17	11	0.2820513	6	39	5	13	0.33333334	28	0	12.582693	10.041451	6.3965182	4.059401	0	303.314	22	0	16	0	0	0	1	5	0	0	22	16.53517	11.413849	10.455928	5.6766701	0	0.43949699	5.4594316	100	2.4793966	2.0058885	-2.0058885	0.14275292	0.16243656	112.74851	55.45002	0	8.6190128	12.949531	29.416998	0	41.181789	24.509808	0	0	0	40.700764	5.1444035	0.73327446	0.33725351	0.13862194	0.26672554	0.66274649	0.1281036	242.50914	111.53677	45.845165	88.211693	219.18407	42.366531	2.0039999	-2.006	2.0039999	-2.006	0.14271457	0.16251247	0.73327446	0.33725351	0.13862194	0.26672554	0.66274649	0.1281036	242.50914	111.53677	45.845165	88.211693	219.18407	42.366531	0.14271457	0.16251247	20.045454	10.714286	7.9084287	14.458909	7.5976939	5.5389304	4.9933801	44.60548	25.95052	8.2608156	3	0	0	1	12	40.700764	0	0	5.6825762	215.80185	54.073593	0	2.0174	0	38.760464	93.586426	0	6.37115	70.767738	0	88.215919	35.286369	36.082764	8.2845697	93.586426	0	0	6.37115	20.767498	88.215919	56.036079	104.09375	81.699997	0.75356638	330.72083	402.5047	2.402	3.5977457	-177.4055	-1093.3967	-152.03494	-9.1328802	9.1328802	-0.84328002	59.915104	9.6178408	-5.3957081	35.436321	0.021175914	-7.8601794	0.77009124	2.5829968	0.38570818	11.486677	40.832031	2.7409265	-177.94096	-1080.3391	-145.56845	-9.2479496	9.2479496	-0.75134999	0.49455491	6043.105	4.4635854	3.3667018	-164.24661	-1073.0226	-151.92677	-9.0278397	9.0278397	-0.88205999	593.96533	436.97079	156.99452	457.45139	136.51395	875.68945	314.93103	279.97626	560.75848	0.73568404	0.26431599	0.77016509	0.22983488	1.4743108	0.53021783	339.09268	1.0359747	0.02846257	4.3083782	2.1346846	0.72686017	292.78125
0	BrC(Br)c1ccc(cc1)C(Br)Br	168	7	0.42857143	0.75	4	2.6133058	6.8320513	206	15	6	18	27.548876	1.530493	6	2	0.11111111	6	18	0	2	0.11111111	12	0	12.319945	4.4641018	6.9342914	2.3987174	0	421.75198	12	4	8	0	0	0	0	0	0	0	12	9.1378279	5.1378284	5.6090608	3.2996597	0	0.65002245	4.5849624	56	2.3220382	0.55537003	-0.55537003	0.17079851	0.1272943	0	25.592316	0	0	0	0	0	4.4170794	223.51901	0	0	0	0	0	1	0.89905542	0	0	0.10094457	0	253.52841	227.9361	0	0	25.592316	0	0.55599999	-0.55400002	0.55599999	-0.55400002	0.17086332	0.12815884	1	0.89905542	0	0	0.10094457	0	253.52841	227.9361	0	0	25.592316	0	0.17086332	0.12815884	10.083333	4.296875	2.7777777	17.712255	7.930562	5.3265085	11.705678	30.280758	11.719242	6.4621835	0	0	0	0	12	0	0	0	0	246.7422	0	0	5.4544001	0	0	0	0	6.37115	0	0	70.572739	8.2997103	183.81638	6.7853999	0	0	0	14.67086	0	70.572739	0	183.81638	0	1.436101	253.52841	293.67853	5.2787199	1.786651	-109.28444	-464.31546	33.986832	-9.9024096	9.9024096	-0.84241998	24.956984	2.1393065	0.72973257	19.132269	0.0000544	-0.79814142	0.039755959	2.061013	0.014218559	1.5845841	18.402536	1.8225032	-108.34511	-463.82324	26.31502	-10.03684	10.03684	-1.21573	0.35144836	5487.7632	3.6071906	2.1993313	-106.4301	-465.29428	36.288952	-10.0231	10.0231	-1.51464	453.63342	80.52404	373.10938	453.63342	0	44.771366	206.70259	292.58533	161.93123	0.17750905	0.82249093	1	0	0.098695032	0.45565999	254.48196	1.807791	0.10165634	2.3978105	1.2696736	0.76450813	233.29688
0	O=C(O)C#Cc1cccc(C#CC(=O)O)c1.NNc1ccccc1.NNc1ccccc1	168	10	0.69999999	2.3333333	3	2.9751515	8.1827211	639	31	18	54	86.617332	1.6040246	22	10	0.18518518	18	54	2	12	0.22222222	32	2	16.948528	13.082904	9.0755463	7.1427345	1	430.46399	32	0	24	0	0	0	4	4	0	0	32	23.606237	16.192024	15.439091	10.898979	0	0.33729008	6	140	0.0000000124	2.9604228	-2.9604228	0.11381724	0.10846842	49.43317	59.715405	51.714077	0	20.648346	0	29.416998	85.784325	117.40131	0	0	34.884552	20.779165	15.535081	0.75013179	0.56537688	0.14670713	0.24986818	0.43462309	0.10316106	364.04831	274.38443	71.198799	121.26414	210.92799	50.065342	2.9579999	-2.96	2.9579999	-2.96	0.11392833	0.10844594	0.75013179	0.56537688	0.14670713	0.24986818	0.43462309	0.10316106	364.04831	274.38443	71.198799	121.26414	210.92799	50.065342	0.11392833	0.10844594	30.03125	19.321329	16.3125	20.33012	12.900946	10.786363	8.1961803	64.517448	23.326553	12.397155	6	0	0	8	20	0	0	0	18.842079	288.96997	42.816101	97.229591	2.503216	65.549332	51.267384	47.724434	118.89275	6.37115	0	0	247.00458	0	5.513495	12.39738	47.724434	0	50.770454	74.493446	106.83928	247.00458	15.490929	0	150.7	0.7305001	485.31244	589.27301	4.2589998	5.4273243	-237.59479	-1465.7058	69.405342	-8.2779398	8.2779398	-1.28894	71.323914	10.507537	0.41787055	48.182495	0.008916821	-10.461531	-0.49773428	4.0716071	4.8153152	9.0510874	47.764626	6.3561001	-238.12634	-1461.0939	42.409821	-8.8543501	8.8543501	-1.28529	0.72776037	44594.602	10.178241	5.3719501	-216.83115	-1433.1527	50.33453	-8.7515602	8.7515602	-1.25676	938.54254	524.60016	413.94235	691.99066	246.55191	1551.7673	1225.2694	110.65782	326.49796	0.55895197	0.44104806	0.73730344	0.26269656	1.6533799	1.3055022	516.88708	1.0062712	0.003367456	10.083003	1.5099086	0.58511448	427.78125
0	O=C(Nc1ccccc1C=Cc1ccccc1)c1ccccc1	168	13	0.46153846	0.85714287	7	3.449861	8.7422552	1316	31	18	40	51.151588	1.2787898	17	5	0.11904762	18	42	2	6	0.14285715	22	0	12.645853	11.737604	7.513525	6.809401	0	299.37299	23	0	21	0	0	0	1	1	0	0	25	15.907567	14.200459	11.3265	9.9326534	0	0.45137304	5.643856	114	1.4534817	1.5086956	-1.5086956	0.16990444	0.21317884	8.9080906	68.246178	0	8.6190128	0	12.949531	0	41.181789	159.31375	0	0	0	13.566921	0.13689101	0.91482437	0.68451321	0.043793038	0.085175633	0.31548679	0.041382596	286.26883	214.19936	13.703812	26.653343	98.722809	12.949531	1.5089999	-1.51	1.5089999	-1.51	0.16964878	0.21324503	0.91482437	0.68451321	0.043793038	0.085175633	0.31548679	0.041382596	286.26883	214.19936	13.703812	26.653343	98.722809	12.949531	0.16964878	0.21324503	17.811199	9.4746094	5.5	11.732289	6.1106944	3.4906445	3.1170623	50.197479	20.202518	9.4977198	1	0	0	1	19	13.566921	0	0	5.6825762	259.56152	19.649082	0	5.1093001	0	23.269535	0	0	33.418941	0	0	247.00458	35.286369	2.7567475	9.6207199	23.862217	0	0	9.5567245	20.767498	247.00458	40.545151	0	29.1	0.67476583	312.92218	443.66946	5.461	3.6360798	-149.53099	-1044.6992	60.265991	-8.6937504	8.6937504	-0.30827001	77.009048	5.2699976	-0.7661081	54.155148	0.043520529	-2.3706405	1.1823341	4.8048606	0.2724877	11.553191	54.921257	3.3422194	-149.69635	-1036.6355	64.0009	-8.6573296	8.6573296	-0.39526001	0.46907794	4711.9272	3.9672811	3.5305321	-138.94157	-1025.8176	58.586159	-8.6356297	8.6356297	-0.43720999	570.59814	303.60925	266.98889	538.56183	32.036304	458.14636	403.1532	36.620369	54.993149	0.53208947	0.46791053	0.94385487	0.056145124	0.80292296	0.70654494	341.54138	0.96943289	0.062039517	3.2247503	2.7465174	0.80321217	308.8125
0	OC1CCC2C3CCC4(C)CC(O)(CCC4(C)C3CCC21C)CC	168.5	11	0.45454547	0.83333331	6	3.0910149	8.8946819	1152	54	0	62	69.631432	1.1230875	38	7	0.10769231	0	65	0	7	0.10769231	65	0	16.274897	15.380469	10.579472	10.097666	0	334.54401	24	0	22	0	0	0	0	2	0	0	27	17.380468	15.380469	11.175016	10.097666	0	0.44886449	5.7548876	146	1.649307	1.5390244	-1.5390244	0.13655318	0.25421214	149.28851	9.1703148	0	0	20.648346	0	0	87.01313	74.990707	0	0	0	0	15.535081	0.89854527	0.49780139	0.043558814	0.10145471	0.50219858	0.057895895	320.46268	177.53893	15.535081	36.183426	179.10718	20.648346	1.543	-1.539	1.543	-1.539	0.1360985	0.25406107	0.89854527	0.49780139	0.043558814	0.10145471	0.50219858	0.057895895	320.46268	177.53893	15.535081	36.183426	179.10718	20.648346	0.1360985	0.25406107	17.415638	5.2608695	2.198097	17.415638	5.2608695	2.198097	3.8175583	65.662132	41.541866	9.6983042	2	0	0	2	22	0	0	0	0	290.80289	0	27.133842	4.9211998	50.770454	0	6.4686494	0	13.232388	0	0	0	188.68405	133.30406	9.75916	0	50.770454	13.232388	6.4686494	0	188.68405	0	133.30406	40.459999	0.65238929	356.64609	512.7981	5.6539998	2.765651	-172.73894	-1572.6913	-143.11658	-9.5216198	9.5216198	1.13297	530.10217	296.36664	-1.2100053	129.40068	0.061903145	-0.48344231	2.9453561	65.482918	0.072408155	36.154182	130.54878	2.4152918	-173.30476	-1592.6445	-65.029091	-10.86303	10.86303	2.8168199	0.61400783	4328.269	3.5969176	2.7427404	-164.02226	-1559.1056	-135.51326	-9.7490902	9.7490902	0.87949997	553.81238	433.64752	120.16488	484.16455	69.647835	669.1181	184.93375	313.48264	484.18439	0.7830224	0.21697758	0.87423933	0.1257607	1.2082036	0.3339285	372.81802	0.91358662	0.13747457	3.1600227	1.9158173	1.1716595	366.1875
0	Clc1ccc(OC(C)C(=O)Nc2ccc3[nH0]c(sc3c2)SCc2ccccc2)c(Cl)c1	168.5	19	0.47368422	0.89999998	10	3.97733	9.5703859	3261	45	21	49	88.02021	1.7963308	18	9	0.17307693	22	52	1	9	0.17307693	29	0	19.616297	13.13531	12.034531	6.6063299	0	489.44699	31	0	23	2	0	0	2	2	0	2	34	21.794317	15.258784	14.974367	9.0680819	0	0.36875206	6.0874629	162	1.1696866	2.0697393	-2.0697393	0.12289768	0.1598593	43.223602	81.514122	4.9049287	28.379631	0	12.949531	0	98.670242	120.43842	19.760618	0	0	19.249496	2.6406472	0.9193024	0.60398555	0.050703175	0.080697604	0.39601448	0.029994426	396.89157	260.75943	21.890144	34.839676	170.97182	12.949531	2.072	-2.069	2.072	-2.069	0.12258688	0.15998067	0.9193024	0.60398555	0.050703175	0.080697604	0.39601448	0.029994426	396.89157	260.75943	21.890144	34.839676	170.97182	12.949531	0.12258688	0.15998067	24.134949	11.421457	6.7566791	21.429728	10.099368	5.9565015	6.9815063	66.446274	29.931726	13.217894	2	0	0	1	22	19.249496	0	0	5.6825762	343.66272	47.962582	0	7.3923998	10.999887	40.055065	30.330866	0	3.185575	0	0	203.96617	0	200.35428	13.16907	23.862217	27.785418	0	14.897653	30.65864	211.30859	5.2587838	175.12053	51.220001	0.84195161	431.73123	581.3244	7.368	2.7182059	-233.38965	-1689.4183	23.38727	-8.1377001	8.1377001	-0.58688003	79.942482	13.899681	-1.723498	54.375191	0.070211105	-1.4706861	0.000279689	5.6840868	1.2565207	5.9130325	56.09869	3.0075135	-234.97653	-1681.7676	13.87339	-8.53825	8.53825	-0.92306	0.71303707	18298.307	6.1143827	4.1741352	-213.26453	-1653.4211	26.63246	-8.5335102	8.5335102	-0.88479	751.97357	371.6579	380.31567	710.85205	41.121506	770.0752	786.87317	8.6577797	16.797972	0.49424329	0.50575668	0.94531524	0.054684773	1.0240721	1.0464107	468.70236	1.1385385	0.022077439	6.1590095	1.7025244	0.91513509	429.89062
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(C)CCc1ccc2ccc([nH0]c2c1)C	168.5	9	0.55555558	1.25	4	2.8617465	8.7017908	874	46	16	50	88.695595	1.773912	18	9	0.17647059	17	51	4	9	0.17647059	30	0	17.049471	11.955666	9.1517353	6.5105247	1	442.384	32	0	20	0	0	0	4	8	0	0	33	23.999271	13.560114	14.988978	8.5536804	0	0.3448742	6.044394	158	0.0000000106	2.7765696	-2.7765696	0.11297733	0.12583767	60.263264	73.151161	8.458519	0	18.782692	6.6995511	13.399102	72.915016	36.764713	0	0	0	121.04264	7.7675405	0.60001469	0.56885678	0.30724379	0.39998531	0.43114322	0.092741519	251.55267	238.48991	128.81018	167.69153	180.75429	38.881344	2.777	-2.7750001	2.777	-2.7750001	0.11307166	0.12576577	0.60001469	0.56885678	0.30724379	0.39998531	0.43114322	0.092741519	251.55267	238.48991	128.81018	167.69153	180.75429	38.881344	0.11307166	0.12576577	28.23875	13.185255	8.6280994	19.919973	9.187973	5.9606223	5.7195053	58.018272	25.723726	11.038939	3	0	0	1	16	19.249496	0	0	0	217.59453	152.20795	13.566921	4.1815901	25.385227	43.729988	23.862217	152.80502	5.9423227	18.868406	0	128.21939	18.868406	80.165703	11.3552	45.119064	42.170757	152.80502	11.185751	12.987344	161.23911	5.6876111	66.652031	187.64999	0.84386647	419.2442	524.23456	3.9679999	3.4460433	-268.38474	-2094.8789	-2.26106	-9.3308496	9.3308496	-2.3508401	67.727707	12.028	-19.77338	42.125847	0.094823845	-12.904999	2.3859668	5.9387074	4.0287771	5.1543593	61.899227	3.5243731	-269.09894	-2054.0471	25.16416	-9.2867699	9.2867699	-2.54286	0.50507796	8177.1104	4.2993245	3.1834688	-244.42746	-2056.0017	-55.27206	-9.46208	9.46208	-2.3624101	635.19287	311.69897	320.97684	376.67429	258.51859	865.58801	890.71075	9.2778788	25.122717	0.49071547	0.50532186	0.59300774	0.40699226	1.3627169	1.4022682	446.64737	1.1586894	0.13394243	3.9432592	1.7937075	1.4431598	381.79688
0	O=[N+]([O-])c1ccccc1c1oc(cc1)C=CC(=O)c1occc1	168.5	12	0.5	1	6	3.4655583	8.7230644	1330	31	16	34	53.823479	1.5830436	11	5	0.1388889	16	36	3	6	0.16666667	17	0	11.839308	9.350853	6.7450132	5.1040592	1	309.27698	23	0	17	0	0	0	1	5	0	0	25	16.233841	11.242276	11.147867	7.357738	0	0.45137304	5.643856	118	1.4441677	1.9661243	-1.9661243	0.14328104	0.23380436	12.254904	67.395317	21.182425	8.458519	8.458519	6.6995511	0	85.784325	24.509808	0	0	0	47.497971	5.0075121	0.76444274	0.56675464	0.18278743	0.23555726	0.43324536	0.052769821	219.5853	162.79962	52.505482	67.663551	124.44923	15.158071	1.97	-1.967	1.97	-1.967	0.14314722	0.23385867	0.76444274	0.56675464	0.18278743	0.23555726	0.43324536	0.052769821	219.5853	162.79962	52.505482	67.663551	124.44923	15.158071	0.14314722	0.23385867	17.811199	8.3927336	4.5454545	11.444717	5.2731123	2.8073814	2.6238818	42.364723	18.071278	8.3147783	1	0	0	0	13	13.566921	0	0	0	186.37999	79.472191	0	4.3439002	0	12.773228	0	50.935009	34.759857	19.014692	0	187.32948	17.643185	2.7567475	8.2870903	49.962524	0	50.935009	10.897642	11.391144	178.69508	23.330795	0	89.169998	0.79979807	287.24884	386.69385	3.267	7.4836049	-179.05795	-1100.4695	36.720081	-9.1563597	9.1563597	-1.24503	52.129467	8.699791	-0.51933712	25.540567	0.061490789	-9.1141729	0.30924547	2.5038459	0.72662395	15.014524	26.059904	7.4273782	-179.50952	-1095.7697	9.9715099	-9.1316996	9.1316996	-1.16493	1.7305351	5827.688	4.3408456	7.1819277	-165.11476	-1078.0046	0.83335	-9.27917	9.27917	-1.29706	545.6377	278.66736	266.97034	408.5527	137.08498	548.97467	525.13062	11.697013	23.844027	0.51071864	0.48928133	0.74876189	0.25123811	1.0061158	0.96241641	313.15854	1.1278477	0.031670935	4.0710239	1.8146956	0.72449285	274.21875
0	S=C1NC(C)=C(C(=O)OCCC)C(N1)c1ccccc1	168.5	10	0.5	1	5	3.0182409	8.3766756	787	30	6	38	61.759235	1.6252431	18	7	0.17948718	6	39	3	7	0.17948718	30	0	12.419557	9.378315	7.0431118	4.6951408	0	290.38699	20	0	15	0	0	0	2	2	0	1	21	14.53517	10.413849	9.630229	5.9342871	0	0.48464775	5.3923173	98	2.0605092	1.558098	-1.558098	0.18794559	0.19998768	53.989265	54.428883	48.622536	0	0	14.708499	0	29.65753	80.022194	0	0	0	13.840703	2.503756	0.89571613	0.42322183	0.054888923	0.10428387	0.57677817	0.049394947	266.7204	126.02419	16.34446	31.052958	171.74918	14.708499	1.559	-1.558	1.559	-1.558	0.18794098	0.20025674	0.89571613	0.42322183	0.054888923	0.10428387	0.57677817	0.049394947	266.7204	126.02419	16.34446	31.052958	171.74918	14.708499	0.18794098	0.20025674	16.371881	7.8520408	4.25	13.68669	6.4982486	3.4913259	4.4469757	45.106274	25.011726	8.2707024	2	0	0	2	12	44.951431	0	0	11.365152	186.84297	37.07843	0	2.3001001	36.0215	8.0299854	34.862103	20.926258	3.185575	5.9423227	0	88.215919	22.850374	111.84406	8.2114401	34.862103	0	36.0215	13.109866	0	107.08433	28.956244	111.84406	82.449997	0.74860781	297.77338	387.90271	2.8599999	3.7754648	-148.18359	-1033.6422	-32.647758	-8.8576603	8.8576603	-0.63119	39.487041	6.0191607	-0.47074834	32.047585	0.005005867	-0.88857651	0.31409895	2.765543	0.5838871	-1.6643522	32.518333	3.5401063	-150.02426	-1026.7515	-29.46913	-8.9863901	8.9863901	-0.56620997	0.20356971	3210.158	3.3248696	4.9427333	-136.68573	-1012.3361	-28.898239	-8.8679504	8.8679504	-1.0928	522.78418	391.1998	131.58441	496.89145	25.892757	609.88049	205.00851	259.61539	404.87198	0.74830073	0.2516993	0.9504714	0.049528576	1.1666008	0.39214748	322.88763	1.0227708	0.16686702	2.7014556	2.1502018	1.1035273	283.92188
0	O=[N+]([O-])C=Cc1cc(OC)c(OC)cc1[N+](=O)[O-]	168.5	9	0.44444445	0.80000001	5	2.9548578	8.0639601	611	26	6	28	50.6576	1.8092	10	7	0.25	6	28	3	8	0.2857143	19	0	9.6533184	6.309401	4.7135563	2.2767091	0	254.198	18	0	10	0	0	0	2	6	0	0	18	13.706742	7.1378284	8.4896011	3.2079082	0	0.50325835	5.1699252	84	2.676177	1.7400752	-1.7400752	0.16148023	0.19844955	74.505119	48.65308	21.182425	0	16.745916	6.6995511	0	12.254904	0	0	0	0	67.862099	5.0075121	0.61917347	0.33657944	0.28812397	0.38082656	0.66342056	0.092702582	156.59554	85.124512	72.869606	96.315079	167.7861	23.445467	1.7410001	-1.739	1.7410001	-1.739	0.1614015	0.19838987	0.61917347	0.33657944	0.28812397	0.38082656	0.66342056	0.092702582	156.59554	85.124512	72.869606	96.315079	167.7861	23.445467	0.1614015	0.19838987	16.055555	7.5555553	4.5659928	11.731569	5.409502	3.2200193	3.5256636	31.27993	17.27607	5.9591627	0	0	0	0	9	0	0	0	0	149.30646	96.486198	0	1.8594	21.999775	14.171232	0	101.87002	3.185575	70.767738	0	52.500725	17.643185	13.243604	6.2228799	14.171232	21.999775	101.87002	13.672431	2.7567475	52.500725	17.643185	70.767738	110.1	0.877114	252.91061	289.8118	1.86774	7.8337598	-162.4641	-896.49799	-22.876141	-9.7516804	9.7516804	-1.49391	66.872559	19.011557	-3.0405567	33.799038	0.031663146	-13.684987	1.6249247	2.8537288	0.2330392	9.5516491	36.839596	8.1477003	-162.98993	-888.61755	-5.5494199	-9.6859398	9.6859398	-1.48614	1.3767021	2815.6047	3.3281262	7.9064651	-148.23094	-874.17017	-45.861649	-9.8441601	9.8441601	-1.53722	456.09631	275.08878	181.00752	265.14981	190.9465	478.92957	314.77209	94.081245	164.15747	0.60313749	0.39686251	0.58134609	0.41865391	1.0500623	0.69014394	254.10323	1.1837788	0.050764266	2.7788403	2.0179327	0.62609851	214.73438
0	O=C(CC(C(=O)c1ccccc1)C(CC(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1	168.8	13	0.46153846	0.85714287	7	3.4360824	10.122248	3754	56	24	62	78.948738	1.2733668	26	11	0.16923077	24	65	4	11	0.16923077	37	0	19.748913	18.115919	11.893517	11.077022	0	474.556	36	0	32	0	0	0	0	4	0	0	39	25.329851	21.329851	17.541714	15.232313	0	0.3281796	6.2854023	182	1.5653449	2.3132756	-2.3132756	0.072326995	0.12624447	51.829102	85.307716	0	33.834076	0	0	0	0	245.09808	0	0	0	54.267685	0	0.88461947	0.63649249	0.11538051	0.11538051	0.36350748	0	416.06897	299.36575	54.267685	54.267685	170.9709	0	2.3099999	-2.312	2.3099999	-2.312	0.072294369	0.12629758	0.88461947	0.63649249	0.11538051	0.11538051	0.36350748	0	416.06897	299.36575	54.267685	54.267685	170.9709	0	0.072294369	0.12629758	28.994083	14.963017	8.25	19.604992	9.994854	5.4637284	5.4430289	76.864616	32.255383	14.306092	4	0	0	0	28	54.267685	0	0	0	361.03812	33.834076	0	6.5306001	0	22.750444	0	0	117.01276	0	0	352.86368	37.736813	0	13.9304	95.448868	0	8.8215923	12.7423	0	390.60049	22.750444	0	68.279999	0.70415139	470.33667	673.94031	5.7280002	1.9909008	-248.66357	-2312.9729	-30.361691	-9.7844896	9.7844896	-0.3215	109.16912	12.219967	-3.5117884	76.598114	0.16347837	-3.6864972	2.9177284	8.3857813	2.4682617	8.8840532	80.109901	0							0.32137966	8715.9307	4.285615	1.4695264	-232.62193	-2277.8657	-36.085838	-9.90207	9.90207	-0.40876001	734.11407	414.6619	319.45215	683.84418	50.269855	957.86902	738.57336	95.209755	219.29564	0.56484669	0.43515331	0.93152308	0.0684769	1.3047959	1.0060744	505.90335	0.99107796	0.19691624	3.6651032	2.3940237	1.6263986	478.82812
0	ON=Cc1ccc2ccccc2c1	169	8	0.5	1	4	2.6798565	7.0743032	248	17	10	22	31.524424	1.4329283	9	2	0.086956523	11	23	1	3	0.13043478	11	0	7.0132294	6.1188021	4.0622582	3.6040592	0	171.19899	13	0	11	0	0	0	1	1	0	0	14	9.0960121	7.388905	6.3981781	5.1910715	0	0.64772749	4.8073549	64	1.8636314	0.83020216	-0.83020216	0.29705161	0.32032156	0	50.869003	0	0	10.324173	0	0	18.880524	73.529427	10.885262	0	0	11.166143	0	0.8776558	0.65162766	0.063568778	0.12234422	0.34837231	0.058775444	154.16422	114.46135	11.166143	21.490316	61.193176	10.324173	0.82999998	-0.82800001	0.82999998	-0.82800001	0.29759037	0.32125604	0.8776558	0.65162766	0.063568778	0.12234422	0.34837231	0.058775444	154.16422	114.46135	11.166143	21.490316	61.193176	10.324173	0.29759037	0.32125604	9.5510206	4.4814816	2.2684309	6.2909389	2.836247	1.3871909	1.372512	27.263138	9.8388634	5.2689295	2	0	0	1	11	10.885262	0	0	0	137.58459	0	16.965525	2.6479001	0	0	42.818459	0	3.185575	19.399862	0	128.64822	0	0	5.4170799	0	19.399862	25.604103	3.185575	5.1459289	123.50229	0	17.214357	32.59	0.70696539	175.65453	242.16037	3.3380001	0.74653131	-89.221573	-452.77948	43.268509	-8.7284803	8.7284803	-0.58655	35.913227	1.4895548	0.44739097	31.230558	0.000375468	-3.0642879	0.22135137	2.9665987	0.033161659	0.00478824	30.783167	0.8024475	-89.373695	-450.86493	32.700249	-8.6226597	8.6226597	-0.64236999	0.10352693	1459.6832	2.9199722	0.78204924	-82.19136	-440.57669	48.271358	-8.8528996	8.8528996	-0.74555999	374.88806	199.73959	175.14847	316.35159	58.53648	165.78386	145.02293	24.591125	20.760931	0.53279793	0.46720204	0.8438561	0.15614389	0.4422223	0.38684329	198.47154	0.96390742	0.0000233	2.8849967	1.4581704	0.013938915	177.60938
0	s1c2ccccc2[nH0]c1C(=Cc1ccc(OC)cc1)C(=O)N	169	12	0.5	1	6	3.3215697	8.6164932	1100	32	15	36	59.327461	1.6479851	14	6	0.15789473	16	38	2	7	0.18421052	20	0	12.761958	9.6961527	7.5031981	4.7260675	0	310.37698	22	0	17	0	0	0	2	2	0	1	24	15.526733	11.405413	10.669035	6.7659864	0	0.46637034	5.5849624	114	1.5510697	1.741559	-1.741559	0.14393051	0.21005736	33.673271	68.551239	0	36.998642	0	12.949531	0	55.412758	61.274521	0	0	0	19.249496	9.1548758	0.86088508	0.48808965	0.095552571	0.13911492	0.51191032	0.043562341	255.91043	145.09164	28.404373	41.353905	152.17268	12.949531	1.7410001	-1.742	1.7410001	-1.742	0.14417002	0.21010333	0.86088508	0.48808965	0.095552571	0.13911492	0.51191032	0.043562341	255.91043	145.09164	28.404373	41.353905	152.17268	12.949531	0.14417002	0.21010333	16.84375	7.7134986	4.1103301	12.398982	5.5883465	2.9436123	3.1495366	45.959103	21.118898	8.9565077	2	0	0	1	14	19.249496	0	0	17.742489	206.29718	39.286972	0	3.3308001	43.897076	22.044313	23.862217	0	4.115149	35.383869	0	147.22098	17.643185	36.521114	8.9679403	23.862217	27.785418	0	9.3585768	38.972691	141.14548	22.901968	66.661552	65.209999	0.7672376	297.26434	404.5383	3.4489999	4.7860827	-156.83037	-1023.4982	23.409691	-8.8540802	8.8540802	-0.89608002	68.274109	13.783175	-2.6558666	37.893547	0.044192739	-6.9424276	-0.11214594	3.7985194	0.34248793	12.866817	40.549416	4.4112372	-158.59135	-1019.8277	7.36482	-8.8953199	8.8953199	-0.94980001	0.74698794	5394.4365	4.1689653	4.5437698	-144.21509	-998.97803	24.57552	-9.0692997	9.0692997	-1.10811	554.04449	360.86856	193.1759	499.36929	54.675175	628.27216	336.51242	167.69267	291.75977	0.651335	0.34866497	0.90131629	0.09868373	1.1339743	0.60737437	321.86227	1.0740269	0.040419009	4.4196539	1.4411987	0.88854837	288.98438
0	O=C1N=C2=CC=CC=C2N=C(C)C1=NNC=1=NN=C(C=1)c1ccc(C)cc1	169	15	0.46666667	0.875	8	3.6633432	9.1836977	2043	44	6	43	67.38105	1.5670011	16	5	0.10869565	6	46	10	6	0.13043478	30	0	14.840468	11.696153	8.4190464	5.9760675	0	356.38901	27	0	20	0	0	0	6	1	0	0	30	18.802753	13.560114	13.097357	8.2540197	0	0.41024774	5.9068904	144	1.2585717	1.8107814	-1.8107814	0.16930147	0.14512458	51.246323	45.088024	13.399102	15.318564	0	0	12.949531	68.704712	85.159004	9.4210396	15.103616	9.5579309	13.566921	0	0.89374721	0.59353304	0.068111472	0.10625277	0.40646699	0.038141288	303.4404	201.51323	23.124851	36.074383	138.00154	12.949531	1.8099999	-1.812	1.8099999	-1.812	0.16961326	0.14514349	0.89374721	0.59353304	0.068111472	0.10625277	0.40646699	0.038141288	303.4404	201.51323	23.124851	36.074383	138.00154	12.949531	0.16961326	0.14514349	20.280001	9.212018	4.9507437	13.463495	6.0102477	3.1883826	2.9969976	53.270687	23.069311	10.138907	6	0	0	1	13	53.19519	0	0	9.4210396	205.51044	57.637848	0	2.5088201	17.888229	16.163252	23.862217	0	6.37115	86.316826	0	158.78867	0	66.652031	10.76357	23.862217	83.560081	17.888229	9.1278973	0	158.78867	16.163252	66.652031	90.900002	0.7509464	339.51477	474.58646	4.2150002	5.1558824	-187.99831	-1335.9366	234.98634	-8.05513	8.05513	-2.90518	147.70018	51.63908	2.0735047	51.491856	0.20207979	-4.4764047	-7.3430114	44.668842	39.448608	7.0413342	49.41835	5.0150981	-188.30313	-1329.6045	178.35628	-8.1849604	8.1849604	-2.85764	0.8311727	8096.6836	4.7664104	5.0208378	-168.12949	-1302.093	183.75667	-8.4418402	8.4418402	-2.6131001	630.73041	349.04584	281.68457	573.74249	56.98793	631.77295	510.41245	67.361275	121.36053	0.55339944	0.44660059	0.9096477	0.090352282	1.001653	0.80924028	366.1532	1.0802735	0.095784552	4.8761415	1.5898509	1.5091209	329.90625
0	Clc1cc(Cl)c(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)c(Cl)c1	169	12	0.5	1	6	3.3612516	8.8751831	1378	39	15	34	59.389927	1.7467626	10	5	0.1388889	16	36	1	6	0.16666667	18	1	14.654636	8.9641018	7.9453521	3.9820509	0	378.64999	24	0	16	3	0	0	5	0	0	0	26	17.26722	10.568549	11.507239	5.6910715	0	0.43739632	5.7004399	126	1.5723728	1.5815958	-1.5815958	0.12439396	0.20541121	40.554592	54.730461	20.299505	26.509127	0	0	0	49.019615	113.25565	0	31.038883	5.6825762	0	0	0.98333997	0.58341342	0.016660029	0.016660029	0.41658658	0	335.40784	198.99672	5.6825762	5.6825762	142.09369	0	1.584	-1.581	1.584	-1.581	0.12436869	0.20556609	0.98333997	0.58341342	0.016660029	0.016660029	0.41658658	0	335.40784	198.99672	5.6825762	5.6825762	142.09369	0	0.12436869	0.20556609	18.781065	8.1314831	4.0655999	15.507787	6.6549487	3.3061564	4.3001471	46.867931	16.812071	9.5640574	3	0	0	1	14	32.846104	0	0	9.4210396	251.35501	37.988766	0	5.3113842	0	39.329597	0	47.661102	2.3279202	16.663008	0	120.6492	0	153.09987	9.9259701	0	66.406982	0	18.929667	35.43507	105.85911	2.7567475	150.34312	66	0.88301492	341.09042	428.81494	4.8709998	1.3477255	-188.10197	-1188.8896	169.19279	-8.5704803	8.5704803	-1.1337301	71.540604	15.304933	4.9941397	48.006466	0.004444141	-2.3240643	0.36414126	4.1958985	0.49876025	3.6647236	43.012325	2.0484064	-185.71979	-1182.1577	135.52722	-8.8391504	8.8391504	-1.2689101	0.27314633	7172.9102	4.3523993	1.983008	-165.10808	-1154.4315	138.46873	-8.67101	8.67101	-1.21044	572.78265	245.77211	327.01056	566.73865	6.0439949	389.30301	517.00372	81.238457	127.70069	0.42908439	0.57091558	0.98944801	0.010551986	0.67966968	0.90261757	346.23251	1.1626176	0.003806288	4.105381	1.9521739	0.25328198	325.6875
0	s1c2ccccc2[nH0]c1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	169	15	0.46666667	0.875	8	3.681947	10.140775	4041	84	9	42	79.380821	1.8900195	5	10	0.23255815	10	43	1	10	0.23255815	32	0	17.315004	8.3094015	9.416131	3.8273504	0	596.26099	37	0	16	0	17	0	2	1	0	1	38	29.259148	9.1378279	16.215345	4.6885052	0	0.30937752	6.2479277	210	2.3899937	4.2580695	-4.2580695	0.10810924	0.073892921	0	36.927719	0	8.6190128	19.760618	0	37.627407	16.439505	36.764713	0	202.44681	5.6825762	13.566921	0.13689101	0.79687816	0.72766578	0.051290516	0.20312187	0.27233422	0.15183134	301.19775	275.03741	19.386389	76.774414	102.93475	57.388023	4.2579999	-4.2600002	4.2579999	-4.2600002	0.10803194	0.07394366	0.79687816	0.72766578	0.051290516	0.20312187	0.27233422	0.15183134	301.19775	275.03741	19.386389	76.774414	102.93475	57.388023	0.10803194	0.07394366	33.207756	9.8240147	4.9168243	27.945992	8.2259073	4.1020894	6.2130036	46.864964	31.135035	8.5776443	2	0	0	1	31	19.249496	0	0	5.6825762	314.30389	32.815708	0	7.2442002	0	60.583092	23.862217	0	0	0	0	73.462662	0	286.10037	8.8933697	23.862217	271.10745	20.528027	0	21.401424	70.572739	5.2587838	31.277687	41.990002	1.2906513	377.97217	461.98456	9.5861998	4.7165375	-489.71945	-3396.4875	-750.70898	-9.2869501	9.2869501	-1.20237	53.661415	9.9492445	6.9281931	28.821842	0.014268756	1.5770802	-0.26686528	2.8514483	1.1343455	12.291478	21.89365	4.7118859	-487.00153	-3325.1719	-722.20416	-9.3387299	9.3387299	-1.86642	0.84280211	13426.683	4.7453275	4.4519053	-445.11441	-3262.0669	-800.10297	-9.4944496	9.4944496	-1.61806	627.47736	164.1284	463.34894	545.03168	82.445686	698.85876	1973.8665	299.22055	1275.0078	0.26156867	0.73843133	0.8686077	0.13139229	1.1137593	3.1457176	395.51917	1.7405903	0.048439652	4.8900509	1.4026037	1.0762517	342.5625
0	FC(F)(F)C(C(=O)N(C)C1CCCCC1)C(F)(F)F	169	8	0.5	1	4	2.8715007	8.2340746	664	29	0	34	60.806854	1.7884369	15	6	0.17647059	0	34	1	6	0.17647059	33	0	10.313483	7.1902347	5.9495587	3.6825221	0	291.23499	19	0	11	0	6	0	1	1	0	0	19	14.844935	7.2675848	8.5485477	3.7271802	0	0.48546076	5.2479277	96	2.8391609	1.850971	-1.850971	0.22128753	0.1845421	81.834671	8.5307722	0	0	12.949531	0	18.091003	17.402626	26.103939	0	71.451813	0	13.566921	0	0.8215211	0.51424259	0.054282606	0.17847888	0.48575744	0.12419628	205.32382	128.5253	13.566921	44.607456	121.40598	31.040535	1.855	-1.853	1.855	-1.853	0.22102426	0.18456557	0.8215211	0.51424259	0.054282606	0.17847888	0.48575744	0.12419628	205.32382	128.5253	13.566921	44.607456	121.40598	31.040535	0.22102426	0.18456557	17.052631	6.1854935	4.5	15.293643	5.5119987	3.9900303	4.4367652	34.605896	26.554106	5.7089486	1	0	0	0	16	13.566921	0	0	0	211.39284	12.949531	0	3.5183001	0	23.90213	27.844185	0	4.4107962	32.897186	0	0	94.342026	89.760681	5.5243001	23.862217	92.884995	19.929829	3.9819686	0	94.342026	5.2587838	32.897186	20.309999	0.94971192	249.93127	306.65613	3.06352	5.7974114	-219.23029	-1258.7845	-359.98495	-10.12023	10.12023	0.13194001	30.742554	9.2734423	-8.3897982	14.723213	0.010777097	-1.4721228	0.19534245	2.9437141	0.91901594	3.5960634	23.113012	5.5934339	-217.97028	-1243.8313	-324.84082	-10.71402	10.71402	-0.22078	0.89720762	2554.1689	2.9614406	5.7064948	-201.01328	-1210.6541	-368.92319	-9.9245501	9.9245501	-0.16278	436.02493	228.72551	207.29941	407.40564	28.619301	424.28583	384.12582	21.426104	40.160019	0.52456981	0.47543019	0.93436313	0.065636843	0.973077	0.88097215	260.16675	1.2831502	0.23495463	2.448333	1.4950209	1.1867589	226.96875
0	O=C(Oc1ccc(cc1)C(=O)C=Cc1ccc2OCOc2c1)c1ccc(OC)cc1	169	19	0.47368422	0.89999998	10	4.0045915	9.4614868	3093	44	18	48	67.470673	1.4056391	18	8	0.15686275	18	51	3	9	0.17647059	30	0	16.162149	13.71266	9.2059193	6.7914519	1	402.40198	30	0	24	0	0	0	0	6	0	0	33	20.924074	16.095648	14.618525	9.715476	0	0.37824166	6.044394	156	1.1143799	2.2998867	-2.2998867	0.12990649	0.1512735	29.414736	93.693985	16.917038	29.659792	0	14.708499	0	137.01248	24.509808	0	0	0	29.637598	7.5112681	0.86462522	0.51863533	0.096977919	0.13537477	0.48136467	0.038396854	331.20786	198.67116	37.148865	51.857365	184.39406	14.708499	2.3010001	-2.2969999	2.3010001	-2.2969999	0.1299435	0.15150195	0.86462522	0.51863533	0.096977919	0.13537477	0.48136467	0.038396854	331.20786	198.67116	37.148865	51.857365	184.39406	14.708499	0.1299435	0.15150195	23.168043	11.227654	6.2925091	16.381224	7.8360653	4.3513532	4.278811	59.054276	29.257727	11.115016	2	0	0	0	18	27.133842	0	0	0	276.10294	67.016121	0	4.5391998	43.99955	13.433075	0	22.984112	57.281158	35.383869	0	211.71822	17.643185	20.973713	11.0324	47.724434	43.99955	0	30.530437	0	211.71822	54.060371	35.383869	71.059998	0.75839311	383.06522	530.59821	5.3210001	4.3610034	-227.20966	-1576.9224	-98.407837	-8.7920904	8.7920904	-0.56062001	108.77948	23.230787	-0.5825249	63.091789	0.060463428	-4.6837854	1.6695142	5.0249624	0.72597593	15.701964	63.674313	4.1175041	-227.78333	-1566.1019	-121.52009	-8.7856398	8.7856398	-0.54970998	0.77959603	15120.881	6.129972	3.9554248	-211.59842	-1552.0541	-87.926598	-8.8705502	8.8705502	-0.57322001	707.87769	436.76318	271.1145	617.64551	90.232208	1004.9921	622.75006	165.64867	382.24203	0.61700374	0.38299626	0.87253135	0.12746863	1.4197255	0.87974244	412.02054	1.0539688	0.027906947	6.3073268	1.1608387	1.0536625	381.79688
0	O=C1N(c2ccccc2)C(c2ccccc2)C1C(C)C	169	9	0.44444445	0.80000001	5	2.9260118	8.3843575	765	30	12	39	50.361412	1.2913183	19	5	0.12195122	12	41	1	5	0.12195122	28	0	11.861015	11.005553	7.1296215	6.2200847	0	265.35599	20	0	18	0	0	0	1	1	0	0	22	14.112519	12.53517	9.6983776	8.121027	0	0.49991596	5.4594316	106	1.7322373	1.3119659	-1.3119659	0.17836973	0.23149519	40.822639	50.065208	0	0	12.949531	0	0	26.718348	135.53459	0	0	0	13.566921	0	0.9051823	0.62869769	0.048512675	0.094817691	0.37130231	0.046305012	253.14078	175.81985	13.566921	26.516451	103.83738	12.949531	1.311	-1.313	1.311	-1.313	0.1784897	0.23153085	0.9051823	0.62869769	0.048512675	0.094817691	0.37130231	0.046305012	253.14078	175.81985	13.566921	26.516451	103.83738	12.949531	0.1784897	0.23153085	14.917356	6.405827	2.8450413	11.010665	4.6461635	2.0371714	2.5578675	46.251068	23.708933	8.2013884	1	0	0	0	16	13.566921	0	0	0	230.22702	19.649082	0	4.1422	3.1243138	5.2587838	23.862217	0	12.007167	0	0	176.43184	3.9819686	69.408775	8.1549997	23.862217	0	11.945906	7.1675434	2.7567475	176.43184	5.2587838	66.652031	20.309999	0.67076075	279.65723	395.60452	4.0830002	3.4991448	-134.07457	-964.26965	38.730289	-8.5537205	8.5537205	0.042089999	51.599827	14.722033	-0.75793946	35.207592	0.026452251	-0.46319827	-2.9316633	6.2551727	0.067690745	-1.6797583	35.96553	3.3244588	-134.35519	-955.41711	26.50668	-8.5569401	8.5569401	-0.13713001	0.59152859	2763.061	3.2268651	3.2245727	-124.91033	-945.58374	17.901091	-8.6150799	8.6150799	-0.11587	512.35553	311.82584	200.52974	482.53091	29.824636	408.80365	263.29553	111.29609	145.50812	0.60861218	0.39138785	0.94178921	0.05821082	0.79789054	0.51389223	312.82556	0.93599999	0.15745537	2.7576768	2.1458585	1.094264	283.5
0	Clc1ccc(NN=C(C#N)c2scc([nH0]2)c2ccccc2)cc1	169	14	0.5	1	7	3.5330789	8.722971	1353	31	17	34	57.433121	1.6892095	11	5	0.1388889	17	36	1	6	0.16666667	17	1	13.473782	9.2735023	8.0251856	4.7707257	0	338.82199	23	0	17	1	0	0	4	0	0	1	25	16.070704	11.242276	11.258351	6.932653	0	0.45137304	5.643856	116	1.4182253	1.4341856	-1.4341856	0.12636653	0.17902341	11.219297	58.029022	20.299505	35.079182	0	0	0	51.228157	105.08743	0	31.038883	0	5.6825762	0	0.98211139	0.60767668	0.017888634	0.017888634	0.39232329	0	311.98148	193.03705	5.6825762	5.6825762	124.62701	0	1.433	-1.437	1.433	-1.437	0.12630844	0.17884481	0.98211139	0.60767668	0.017888634	0.017888634	0.39232329	0	311.98148	193.03705	5.6825762	5.6825762	124.62701	0	0.12630844	0.17884481	17.811199	8.909091	4.9886622	13.254134	6.5335236	3.6180477	3.7650518	46.734722	17.365276	9.5191116	3	0	0	1	15	32.846104	0	0	9.4210396	236.43137	28.774267	0	4.8295841	0	37.430504	0	47.661102	0.92957383	16.663008	0	184.04759	0	73.183083	9.5114698	0	64.507896	0	17.531321	30.087906	174.60468	2.7567475	70.426331	61.07	0.8068909	317.66406	419.91055	4.3790002	5.1931581	-161.31464	-1014.9089	169.34471	-8.8329697	8.8329697	-1.24217	63.991135	14.02815	2.2032826	41.661789	0.012520919	-4.542923	0.27212307	3.2959931	0.47161531	4.7205582	39.458508	4.8989129	-162.05325	-1013.4101	147.44847	-9.1094904	9.1094904	-1.41906	0.94166583	7776.4053	4.7907515	5.3748665	-144.44887	-985.80731	168.49257	-8.8626604	8.8626604	-1.61282	583.73822	276.44202	307.2962	579.6759	4.0623164	396.14139	441.58466	30.8542	45.443256	0.4735719	0.5264281	0.99304086	0.006959141	0.6786285	0.75647718	338.04932	1.1295831	0.005601225	4.7079868	1.5912472	0.35235199	299.95312
0	O=C(N)C1Nc2ccccc2C1(C)C	169	6	0.33333334	0.5	4	2.4006972	7.3474679	266	23	6	28	41.249222	1.4731865	14	4	0.13793103	6	29	1	4	0.13793103	22	0	8.3723497	6.8867512	4.6861749	3.6547005	0	190.246	14	0	11	0	0	0	2	1	0	0	15	10.344935	7.6378284	6.5317106	4.5605135	0	0.61744827	4.9068904	76	2.1888762	1.2673063	-1.2673063	0.18671174	0.29078683	32.291866	24.472891	8.6190128	17.238026	12.949531	0	0	14.463444	74.260063	0	0	0	13.703812	6.6511192	0.8372612	0.53300059	0.099462271	0.16273881	0.46699944	0.063276552	171.34531	109.07845	20.354931	33.304462	95.571327	12.949531	1.2690001	-1.2690001	1.2690001	-1.2690001	0.18676123	0.29078013	0.8372612	0.53300059	0.099462271	0.16273881	0.46699944	0.063276552	171.34531	109.07845	20.354931	33.304462	95.571327	12.949531	0.18676123	0.29078013	10.515555	3.5387523	1.648283	8.1589165	2.6869888	1.2309306	1.5659227	31.697102	16.262897	5.4960155	1	0	0	2	9	13.566921	0	0	23.425066	130.95897	19.649082	0	1.2436	32.897186	23.269535	27.844185	0	3.185575	0	0	70.572739	0	69.408775	5.6073098	23.862217	0	0	7.1675434	53.664684	70.572739	5.2587838	66.652031	55.119999	0.706559	204.64977	269.25705	1.077	2.7067597	-101.27557	-604.30206	-11.72267	-8.3767204	8.3767204	0.44619	56.872692	15.088471	-1.128282	22.056717	0.063522235	-0.70729542	0.26603135	4.0351272	0.64632124	15.362823	23.184999	2.6629806	-101.51221	-599.26086	-3.2898099	-8.4708405	8.4708405	0.15876999	0.46100917	1220.701	2.5330684	2.5984852	-92.687988	-589.0611	-18.131001	-8.3114004	8.3114004	0.29934001	385.66083	251.96021	133.70064	337.56577	48.095081	319.73749	169.66611	118.25957	150.0714	0.65332067	0.3466793	0.87529176	0.12470824	0.82906395	0.43993604	221.40584	0.98461455	0.25509253	2.0930471	1.6304278	1.0571288	193.21875
0	O=C(OC)C1Nc2ccccc2C1(C)C	169	7	0.42857143	0.75	4	2.5513561	7.5426445	329	25	6	30	43.583809	1.4527936	15	5	0.16129032	6	31	1	5	0.16129032	24	0	9.203248	7.8867512	5.0098724	3.6547005	1	205.25699	15	0	12	0	0	0	1	2	0	0	16	11.052042	8.6378279	7.0697155	4.5605135	0	0.59002918	5	80	2.1603746	1.207074	-1.207074	0.23215954	0.26288298	57.289524	34.123089	11.764974	0	0	14.708499	0	14.463444	74.260063	0	0	0	13.703812	2.503756	0.86124915	0.47092906	0.072739318	0.13875084	0.52907091	0.066011518	191.90109	104.93108	16.207567	30.916067	117.88609	14.708499	1.2079999	-1.207	1.2079999	-1.207	0.23178808	0.26263463	0.86124915	0.47092906	0.072739318	0.13875084	0.52907091	0.066011518	191.90109	104.93108	16.207567	30.916067	117.88609	14.708499	0.23178808	0.26263463	11.484375	4.1076388	1.8512397	9.076623	3.1870768	1.4147507	1.9285264	33.825893	19.932104	5.8756981	1	0	0	1	10	13.566921	0	0	5.6825762	166.6174	23.911806	0	1.9313	0	25.756214	38.844074	0	3.185575	35.383869	0	70.572739	0	69.408775	5.8894701	34.862103	0	0	7.1675434	20.767498	70.572739	7.7454643	102.0359	38.330002	0.70857376	222.81717	289.67627	2.075	4.1393366	-112.32725	-685.2583	-48.698971	-8.3536997	8.3536997	0.47261	64.728134	20.041883	3.0421064	27.435074	0.082892947	-1.5619709	0.44145924	4.7861009	0.50764948	11.940721	24.392967	3.7286735	-112.64807	-677.48499	-44.930519	-8.4582596	8.4582596	0.20223001	0.79406381	1485.2289	2.6899717	3.8308041	-104.1907	-670.14777	-61.428719	-8.2444696	8.2444696	0.35117999	402.27527	262.46661	139.80864	351.59537	50.67989	317.05969	168.74902	122.65799	148.31065	0.65245527	0.3475447	0.87401688	0.1259831	0.78816599	0.41948646	236.25932	0.96534741	0.15021236	2.4952137	1.464803	0.967076	212.625
0	O=C1c2ccccc2[N+](=NO)C1c1ccccc1	169	8	0.5	1	4	2.7661858	8.0763617	548	30	12	29	45.524731	1.5698184	11	2	0.064516127	12	31	2	3	0.096774191	17	0	9.5233917	7.7735028	5.6513138	4.5653839	0	239.254	18	0	14	0	0	0	2	2	0	0	20	12.53517	9.2507124	8.8256989	6.4663267	1	0.53921634	5.321928	96	1.7929834	1.9441309	-0.94413096	0.23081306	0.30388105	2.2085397	44.8624	0	21.323277	11.60448	0	10.324173	24.509808	96.95047	0	0	0	13.566921	0	0.84248698	0.59918863	0.060203757	0.15751304	0.40081137	0.097309276	189.85449	135.02721	13.566921	35.495575	90.322868	21.928652	1.946	-0.94300002	1.946	-0.94300002	0.2307297	0.30434781	0.84248698	0.59918863	0.060203757	0.15751304	0.40081137	0.097309276	189.85449	135.02721	13.566921	35.495575	90.322868	21.928652	0.2307297	0.30434781	13.005	5.5510206	2.2843544	8.6520796	3.5950408	1.4501083	1.7280322	35.778725	13.643277	6.8368006	3	0	1	1	12	28.190645	0	0	0	153.39308	15.158071	16.965525	3.2051001	0	7.4641814	25.604103	0	30.233366	19.27734	0	158.78867	3.9819686	2.7567475	6.5043702	25.638786	19.27734	25.604103	10.353119	2.7567475	158.78867	5.6876111	0	52.669998	0.75505263	225.35007	316.87064	0.69199997	6.6502991	-129.54379	-798.77155	230.64224	-12.94617	12.94617	-5.8431902	54.845367	13.884227	5.4397912	36.471859	0.013036641	-68.104164	-0.51978874	3.6350541	0.26872647	1.3609792	31.03207	6.563951	-129.81897	-794.89417	200.77325	-12.67556	12.67556	-6.0044999	2.2640293	2109.7009	2.9694831	6.1352954	-118.34097	-779.73346	218.7639	-13.10305	13.10305	-6.0885701	444.60379	251.8638	192.73997	372.11838	72.485397	490.12695	181.7538	59.123821	308.37317	0.56649047	0.43350953	0.83696634	0.16303369	1.1023904	0.4087995	254.51523	1.046348	0.14723934	2.8923688	1.4800168	1.1098534	228.65625
0	S=C1SC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1CN1CCOCC1	169	14	0.5	1	7	3.5495732	8.8455095	1485	35	6	39	74.169083	1.9017713	15	4	0.097560972	6	41	4	5	0.12195122	31	0	14.346409	8.9222851	8.5681887	3.6487174	0	365.43399	24	0	15	0	0	0	3	4	0	2	26	17.104084	9.957819	11.541714	4.7828231	0	0.43739632	5.7004399	124	1.4713167	1.9735395	-1.9735395	0.13739805	0.19114946	78.607674	102.7178	31.384512	0	0	19.649082	0	38.973251	19.760618	0	0	0	47.497971	2.503756	0.79580212	0.31878421	0.14659193	0.20419788	0.68121576	0.057605948	271.44385	108.7356	50.001724	69.65081	232.35907	19.649082	1.973	-1.972	1.973	-1.972	0.13735428	0.19117647	0.79580212	0.31878421	0.14659193	0.20419788	0.68121576	0.057605948	271.44385	108.7356	50.001724	69.65081	232.35907	19.649082	0.13735428	0.19117647	18.781065	8.5895061	4.8034024	16.556135	7.5283198	4.1925044	5.1933284	48.709896	27.908106	9.3238897	4	0	0	0	14	47.455189	0	0	0	218.73074	64.231804	0	1.6296999	0	18.593027	34.862103	147.67743	3.185575	1.5507339	0	70.572739	17.643185	80.16832	9.5369396	41.94772	6.2486277	50.935009	4.7363091	2.7567475	70.572739	119.64439	77.411568	110.69	0.86284316	341.09467	423.5231	2.0539999	3.8218312	-191.36992	-1299.5361	23.022989	-9.2033005	9.2033005	-1.80053	65.297119	16.616383	0.047510408	42.512688	0.041295126	-5.6647973	1.0374371	4.2071962	1.3746217	0.88211787	42.465179	3.9086492	-194.80275	-1293.6499	19.986219	-9.6529198	9.6529198	-1.67654	1.6077784	6643.2056	4.2636776	2.4271631	-175.05841	-1265.9935	12.65342	-9.4320698	9.4320698	-2.14959	577.19763	396.03302	181.16458	459.51462	117.68299	781.37317	357.25656	214.86844	424.11661	0.68613076	0.31386927	0.79611319	0.20388684	1.3537359	0.61895019	349.49469	1.165833	0.10767428	3.7479146	1.6990405	1.2298317	313.45312
0	O=[N+]([O-])c1cccc(NCC(=O)c2ccccc2)c1	169	11	0.45454547	0.83333331	6	3.2805288	8.1693115	796	25	12	31	50.502678	1.6291187	12	5	0.15625	12	32	2	5	0.15625	18	0	10.075217	7.9032593	5.7320371	4.3356042	0	256.26099	19	0	14	0	0	0	2	3	0	0	20	13.664926	9.3804693	9.1647034	6.1910715	0	0.5023343	5.321928	92	1.6960828	1.4714497	-1.4714497	0.18526837	0.19754624	33.4179	64.139603	8.6190128	8.458519	0	6.6995511	0	12.254904	73.529427	0	0	0	47.634861	0	0.78671795	0.52371818	0.18698393	0.21328206	0.47628179	0.026298143	200.41936	133.41919	47.634861	54.334412	121.33459	6.6995511	1.472	-1.47	1.472	-1.47	0.18546195	0.19795918	0.78671795	0.52371818	0.18698393	0.21328206	0.47628179	0.026298143	200.41936	133.41919	47.634861	54.334412	121.33459	6.6995511	0.18546195	0.19795918	15.39	7.6952662	4.7950053	10.48488	5.1195741	3.1310635	2.8251641	37.247517	15.992484	7.1436334	1	0	0	1	12	13.566921	0	0	5.6825762	168.81253	55.78867	0	2.8896	0	30.783978	0	69.374588	27.047791	0	0	158.78867	0	5.513495	7.2358599	30.947832	0	50.935009	3.185575	23.524246	158.78867	24.12719	0	74.919998	0.76708734	254.75377	334.07016	2.868	8.5980005	-144.34053	-829.99744	25.779461	-9.0997	9.0997	-0.90890998	62.693432	11.412704	-0.58567357	42.630806	0.000784416	-6.6076427	1.4762877	3.6237886	0.35576314	3.5490625	43.21648	8.1861429	-144.62599	-824.24872	42.98914	-9.3059101	9.3059101	-1.11933	1.6114011	4523.3237	4.2013378	8.085681	-132.05885	-809.46301	9.2479897	-9.1768703	9.1768703	-1.04807	479.87772	259.38123	220.49651	368.10413	111.77359	381.80917	324.12985	38.884724	57.679306	0.54051524	0.45948476	0.76707906	0.23292097	0.79563844	0.67544258	271.81094	1.0365759	0.003666178	3.9776361	1.4755687	0.24084176	247.21875
0	o1c2CCC(C)(c3cc(oc3c2c2cc(C)ccc12)C)c1ccc(OC)cc1	169.5	13	0.46153846	0.85714287	7	3.3373427	9.341692	1834	55	20	52	65.532471	1.2602398	24	6	0.10714286	21	56	0	6	0.10714286	35	0	16.757761	15.533015	9.772727	8.3438578	0	372.46399	28	0	25	0	0	0	0	3	0	0	32	19.465891	17.34457	13.49135	10.743002	0	0.40790597	6	162	1.4169271	1.7937971	-1.7937971	0.079741083	0.25618306	93.566071	57.586304	33.834076	0	0	0	0	111.88827	55.51239	0	0	0	0	7.5112681	0.97912949	0.48600364	0.020870525	0.020870525	0.51399636	0	352.38712	174.91193	7.5112681	7.5112681	184.98645	0	1.7920001	-1.7920001	1.7920001	-1.7920001	0.079799108	0.25669643	0.97912949	0.48600364	0.020870525	0.020870525	0.51399636	0	352.38712	174.91193	7.5112681	7.5112681	184.98645	0	0.079799108	0.25669643	19.933594	7.6018324	3.3525095	14.624832	5.5084386	2.4078786	2.8771424	62.409031	31.984968	11.079853	0	0	0	0	20	0	0	0	0	293.01141	49.803867	0	6.5704098	10.999887	0	0	0	20.454367	73.266968	0	157.18904	18.868406	105.22147	11.1159	19.014692	10.999887	0	25.697794	16.043571	178.88228	0	135.36191	35.509998	0.6974799	359.89838	534.01398	6.4899998	2.0523841	-194.68864	-1585.8027	-4.5936098	-8.1166201	8.1166201	-0.28334999	72.458206	14.494847	-3.1941319	50.090759	0.044573233	-2.6226146	0.78716922	7.7066693	0.29272312	-0.66581506	53.284889	1.6869309	-195.16182	-1572.377	-33.371361	-8.2937098	8.2937098	-0.46353999	0.72855884	6721.0054	4.2479067	1.6395795	-182.60612	-1564.0444	-28.647699	-8.22999	8.22999	-0.35315001	644.56812	457.71329	186.85484	622.84918	21.718956	820.22223	334.84387	270.85846	485.37836	0.71010846	0.28989151	0.96630466	0.033695363	1.2725143	0.51948559	397.97281	0.97555536	0.081457317	4.1505499	1.9574273	1.1845971	381.79688
0	O=C(C)C=Cc1[nH0][nH0]c2cc(OC)c(OC)cc2c1c1oc(C)cc1	169.5	11	0.45454547	0.83333331	6	3.2170134	9.0306053	1417	40	15	43	67.560112	1.5711654	18	9	0.2	16	45	2	10	0.22222222	27	0	14.491522	11.964102	7.7103987	5.2260675	1	338.36301	25	0	19	0	0	0	2	4	0	0	27	17.974327	13.438793	12.028407	7.0873537	0	0.42433795	5.7548876	130	1.7750583	1.8533577	-1.8533577	0.08260978	0.24814093	77.796173	66.792274	33.834076	8.458519	0	0	0	111.02478	0	18.842079	0	0	13.566921	7.5112681	0.93760639	0.44681287	0.062393609	0.062393609	0.55318713	0	316.74789	150.94505	21.07819	21.07819	186.88104	0	1.8559999	-1.853	1.8559999	-1.853	0.082435347	0.24824609	0.93760639	0.44681287	0.062393609	0.062393609	0.55318713	0	316.74789	150.94505	21.07819	21.07819	186.88104	0	0.082435347	0.24824609	19.753086	8.792244	4.4659748	14.013529	6.1407213	3.0826442	3.442127	50.850273	27.703726	9.5020905	3	0	0	0	12	32.409	0	0	0	229.40181	63.202969	0	3.81762	21.999775	39.013626	23.862217	0	8.2055683	80.275085	0	101.56742	17.643185	77.138885	9.4796	33.369564	55.32579	0	18.692425	13.351498	88.215919	23.330795	137.41977	74.449997	0.74824846	337.82608	452.20673	3.3877399	6.6290207	-189.58675	-1344.2078	-8.6409302	-9.1624298	9.1624298	-1.46085	83.004814	16.390646	-3.267189	42.507423	0.026464703	-5.5646563	-0.58117098	5.6559553	0.093759246	19.005491	45.774612	6.0853543	-190.12056	-1332.9852	-52.310371	-9.1574001	9.1574001	-1.49239	1.1420883	5394.6665	3.9929223	6.3483315	-174.50688	-1320.5039	-31.221189	-9.2538004	9.2538004	-1.52557	598.21893	382.3118	215.90712	538.4223	59.796608	709.57068	400.0759	166.40468	309.49478	0.63908345	0.36091658	0.90004224	0.099957742	1.1861389	0.66877842	361.91821	1.033564	0.073873371	3.819499	2.132432	1.0381267	327.375
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C)c1ccccc1	169.5	15	0.46666667	0.875	8	3.6397159	10.406588	4898	71	28	65	107.88612	1.6597865	25	12	0.17391305	28	69	2	12	0.17391305	39	0	22.805885	17.79001	13.956759	9.3498411	0	555.61096	40	0	30	0	0	0	3	6	0	1	44	28.440582	20.534805	19.234419	12.79446	0	0.30726835	6.4594316	216	1.4264876	3.447978	-3.447978	0.097809069	0.13521476	65.106819	98.805115	0	6.6995511	8.458519	19.342672	18.893101	80.752838	142.15564	0	9.4210396	0	27.133842	40.422638	0.77909398	0.57983524	0.13062172	0.220906	0.42016479	0.090284288	402.94101	299.88599	67.55648	114.25077	217.30577	46.69429	3.447	-3.4489999	3.447	-3.4489999	0.097766176	0.13511163	0.77909398	0.57983524	0.13062172	0.220906	0.42016479	0.090284288	402.94101	299.88599	67.55648	114.25077	217.30577	46.69429	0.097766176	0.13511163	31.425619	13.749023	6.5960493	22.972914	9.964509	4.75173	5.7228456	80.481827	41.534176	15.273787	6	0	0	0	23	79.456665	0	0	0	346.59756	73.342659	0	5.3846402	0	99.640938	17.879154	20.926258	62.365826	12.835588	0	258.39572	0	99.978043	14.62598	116.63013	38.036175	3.1014678	14.641393	11.391144	247.00458	34.359333	106.85732	121.36	0.78254235	517.19177	710.00757	4.8249998	7.4271197	-299.87836	-2800.0276	32.99464	-9.3318996	9.3318996	-0.99326998	87.688087	14.437333	-6.4525275	56.654495	0.18065472	-10.773353	-0.23397732	6.7759967	1.756175	9.8735819	63.107021	7.8166881	-301.88046	-2756.1228	90.430687	-9.5605001	9.5605001	-1.50477	1.7078303	12250.603	4.6956239	7.548738	-276.15524	-2740.7664	-8.26439	-9.3982801	9.3982801	-1.06761	828.05536	475.2312	352.82419	726.38916	101.66621	1638.1219	1216.8906	122.40701	421.23132	0.57391232	0.42608768	0.87722296	0.12277706	1.9782758	1.4695764	550.21039	1.1057967	0.2581391	4.1528549	2.5929945	2.1099572	502.45312
0	Clc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1cccc2ccccc21	169.5	13	0.46153846	0.85714287	7	3.4311719	9.8449583	2902	59	27	49	80.909348	1.6512113	16	5	0.094339624	28	53	1	5	0.094339624	24	0	18.676449	14.237604	11.909539	8.3034182	0	473.936	33	0	26	1	0	0	1	4	0	1	37	23.001425	17.087212	15.964364	11.915816	0	0.35823497	6.2094536	182	1.3981723	2.5474365	-2.5474365	0.13238485	0.18301439	33.446632	68.246178	0	0	8.458519	19.342672	4.1846013	53.436695	169.52905	0	0	0	13.566921	37.918884	0.79547799	0.67246085	0.12615046	0.204522	0.32753915	0.078371547	324.65854	274.45154	51.485802	83.471596	133.6786	31.985792	2.5469999	-2.546	2.5469999	-2.546	0.13231252	0.18303221	0.79547799	0.67246085	0.12615046	0.204522	0.32753915	0.078371547	324.65854	274.45154	51.485802	83.471596	133.6786	31.985792	0.13231252	0.18303221	24.68371	10.545954	4.9861498	18.553999	7.8515139	3.6863852	4.414454	65.816689	27.261312	13.022991	4	0	0	0	24	56.468704	0	0	0	304.24097	36.03175	0	6.2382998	0	73.455894	6.8792672	0	29.804539	12.835588	0	299.57187	0	39.148643	12.65633	81.768028	19.596598	3.1014678	5.9423227	17.280931	282.29095	5.6876111	46.027912	77.239998	0.81158686	408.13016	583.9621	6.21	4.5385728	-242.83156	-1971.2035	60.736912	-8.9833097	8.9833097	-1.1641999	81.521523	10.179823	-4.5639663	57.555138	0.020662246	-12.777461	-0.79188025	6.7507949	0.44917512	7.8069844	62.119102	0							2.007005	9601.5615	4.5010214	4.3806977	-223.79245	-1925.6042	50.256969	-9.0566196	9.0566196	-1.19467	703.50885	324.35858	379.15024	630.66785	72.84095	826.1413	965.31653	54.79166	139.1752	0.46105829	0.53894168	0.89646047	0.1035395	1.1743155	1.3721455	444.90891	1.1405115	0.1824587	3.7518806	2.4191587	1.6026227	415.54688
0	O=C1OC(=NC1=Cc1oc(cc1)c1ccccc1OC)c1ccccc1	169.5	14	0.5	1	7	3.6007385	9.0809612	1833	38	17	41	60.817608	1.4833562	15	5	0.11363637	17	44	3	6	0.13636364	24	0	14.00841	11.928204	8.0562744	5.9760675	0	345.354	26	0	21	0	0	0	1	4	0	0	29	17.93251	14.104083	12.741515	8.5993195	0	0.42228913	5.8579812	138	1.2708448	2.0454187	-2.0454187	0.155818	0.22258343	41.66964	72.439308	23.61659	12.949531	0	0	14.708499	49.019615	85.784325	0	0	5.6825762	16.070677	5.0075121	0.87316263	0.49415985	0.081850149	0.12683739	0.50584018	0.044987235	285.479	161.56471	26.760765	41.469265	165.38358	14.708499	2.0469999	-2.046	2.0469999	-2.046	0.1558378	0.22238514	0.87316263	0.49415985	0.081850149	0.12683739	0.50584018	0.044987235	285.479	161.56471	26.760765	41.469265	165.38358	14.708499	0.1558378	0.22238514	19.322235	9	4.54321	13.041914	5.9703894	2.9766252	2.9948194	51.269894	24.424105	9.8158178	2	0	0	0	15	19.249496	0	0	0	229.77745	67.244408	0	4.2996998	10.999887	12.560065	34.862103	0	8.6343956	64.433495	0	202.70943	17.643185	5.2434282	9.7743998	44.36945	27.785418	0	16.634571	8.6343956	194.07503	30.203249	35.383869	61.029999	0.74942702	326.94827	460.82404	4.454	2.2655299	-189.90594	-1277.1918	9.1075697	-8.3119497	8.3119497	-1.36527	74.494698	24.236946	-2.1196356	42.89518	0.0374403	-3.2916424	-0.049721848	4.443367	0.51515108	2.9314876	45.014816	1.9162763	-190.34103	-1271.6061	-31.95833	-8.3136301	8.3136301	-1.26994	0.27690399	8562.3203	4.9792447	1.8891461	-175.73274	-1253.1183	-19.69582	-8.4429903	8.4429903	-1.39694	618.61682	384.60623	234.0106	554.90698	63.709839	787.289	478.78568	150.59564	308.5033	0.62171966	0.37828034	0.89701241	0.10298757	1.2726601	0.7739616	356.11865	1.0495088	0.010256277	5.335887	1.677707	0.5403828	329.0625
0	S=C1C=C(OC(=C1)c1ccccc1)c1ccccc1	169.5	10	0.5	1	5	3.0491607	8.2050905	702	27	12	31	41.073666	1.324957	12	2	0.060606062	12	33	3	2	0.060606062	18	0	11.061196	9.4282036	6.4966884	5.4760675	0	264.34799	19	0	17	0	0	0	0	1	0	1	21	13.07914	11.372033	9.3264999	7.932653	0	0.51875818	5.3923173	98	1.5990169	1.0365992	-1.0365992	0.094136357	0.29726499	4.4170794	99.486183	0	0	0	0	0	24.509808	126.73364	0	0	0	0	2.503756	0.99028236	0.59672785	0.009717646	0.009717646	0.40327215	0	255.14671	153.74721	2.503756	2.503756	103.90326	0	1.036	-1.036	1.036	-1.036	0.094594598	0.2972973	0.99028236	0.59672785	0.009717646	0.009717646	0.40327215	0	255.14671	153.74721	2.503756	2.503756	103.90326	0	0.094594598	0.2972973	13.959184	6.6352043	3.5555556	9.8141584	4.5649123	2.4048762	2.3579357	41.623516	16.174484	8.0974369	1	0	0	0	14	31.384512	0	0	0	194.11902	23.605396	0	4.2406998	0	1.1421763	10.999887	0	6.37115	0	0	222.20506	0	45.192028	8.2522001	10.999887	0	0	6.37115	10.486856	211.71822	1.1421763	45.192028	41.32	0.72324026	257.65045	365.5051	3.967	5.0533519	-123.7419	-780.7597	79.436333	-8.3043499	8.3043499	-1.0391001	62.880329	3.4282475	1.0004919	41.28437	0.003656964	-2.6426897	0.26739672	2.8623559	2.2555833	15.034302	40.283878	4.5233531	-125.3738	-779.1778	60.443241	-8.6547899	8.6547899	-0.87853003	0.42514402	3367.5127	3.569165	5.8951406	-116.02731	-765.16498	80.130211	-8.5819101	8.5819101	-1.48031	520.93237	319.69604	201.23633	515.40991	5.5224304	331.20511	208.48083	118.45972	122.72427	0.61369973	0.3863003	0.98939896	0.010601051	0.63579291	0.4002071	291.91425	1.0221903	0.13894063	3.3659694	1.6342335	1.2546564	258.60938
0	O=C(OC1CCCCC(OC(=O)Nc2ccccc2)C1)Nc1ccccc1	169.5	16	0.5	1	8	3.7447426	9.1927414	2162	37	12	51	77.01593	1.5101162	24	8	0.1509434	12	53	2	8	0.1509434	39	0	15.09673	12.463737	9.2422619	6.9543605	0	368.43298	27	0	21	0	0	0	2	4	0	0	29	18.89913	14.070704	13.186673	8.7659864	0	0.40063059	5.8579812	132	1.3897736	2.3378572	-2.3378572	0.15625595	0.12919219	64.754272	60.994488	0	17.238026	0	0	38.399021	66.422241	90.932053	0	0	27.133842	5.0075121	0.27378201	0.80920607	0.51129395	0.087335788	0.1907939	0.48870605	0.10345811	300.34109	189.76942	32.415134	70.814156	181.38582	38.399021	2.3410001	-2.3380001	2.3410001	-2.3380001	0.15591627	0.12917022	0.80920607	0.51129395	0.087335788	0.1907939	0.48870605	0.10345811	300.34109	189.76942	32.415134	70.814156	181.38582	38.399021	0.15591627	0.12917022	21.702734	11.869978	8.0995131	16.786806	9.0843735	6.1499929	5.6480603	58.371033	33.30497	10.422654	2	0	0	2	17	27.133842	0	0	11.365152	254.04446	56.805637	0	5.1851001	0	50.654774	34.937073	0	0	0	0	176.43184	94.342026	53.237926	10.37524	69.724205	0	0	12.937299	41.534996	270.77386	14.633273	0	76.660004	0.72803491	371.15524	506.065	4.776	3.6123495	-204.46471	-1490.5745	-121.01451	-8.93853	8.93853	0.22829001	60.620167	17.772886	-11.069814	38.922199	0.00382469	-0.51577234	0.32709277	4.2396779	0.55403012	-0.64551103	49.992012	3.5146112	-204.98769	-1476.3818	-99.034721	-8.8619804	8.8619804	0.1046	0.27864143	10832.678	5.4223638	3.7946429	-188.95238	-1464.425	-119.89876	-8.8586197	8.8586197	0.097630002	676.92328	433.86612	243.05714	612.00739	64.915878	1015.6806	568.26758	190.80898	447.41299	0.6409384	0.3590616	0.90410155	0.095898427	1.5004368	0.839486	405.9263	1.0250266	0.035537332	5.238646	1.8968961	0.98755538	359.4375
0	O=C1N(C)C(=O)c2c1c(C)ccc2C	169.5	5	0.40000001	0.66666669	3	2.2442601	7.3660955	257	25	6	25	37.988911	1.5195564	11	3	0.11538462	6	26	2	3	0.11538462	18	0	8.4184103	7.1547008	4.4633589	3.1606836	0	189.21399	14	0	11	0	0	0	1	2	0	0	15	10.455666	7.878315	6.536581	4.1378636	0	0.61744827	4.9068904	76	2.2779388	1.0801337	-1.0801337	0.24250276	0.2573185	61.627163	12.947851	0	0	0	25.899061	0	41.912434	24.509808	0	0	0	27.133842	0	0.726677	0.48217291	0.13984342	0.273323	0.51782709	0.13347957	140.99725	93.556084	27.133842	53.032902	100.47408	25.899061	1.082	-1.08	1.082	-1.08	0.24214418	0.2574074	0.726677	0.48217291	0.13984342	0.273323	0.51782709	0.13347957	140.99725	93.556084	27.133842	53.032902	100.47408	25.899061	0.24214418	0.2574074	10.515555	3.5387523	1.4545455	7.5733685	2.4774191	0.99631399	1.3401721	29.398724	15.921277	5.3348899	2	0	0	0	9	27.133842	0	0	0	133.16751	25.899061	0	1.52924	0	13.641881	0	0	60.466732	32.897186	0	35.286369	0	66.652031	5.2340002	47.724434	3.1243138	0	12.7423	0	35.286369	10.517568	99.549217	37.380001	0.73515338	194.03017	257.38031	1.663	3.0418911	-104.3752	-575.84607	-36.480579	-9.81213	9.81213	-0.95953	34.64629	16.844501	-1.6630536	19.987585	0.00017137	-1.6376679	-0.053096097	1.7689151	2.728689	-3.9017851	21.650639	3.2976117	-104.66557	-572.45959	-56.278969	-9.92764	9.92764	-1.0616699	0.37487793	1203.438	2.5219429	2.8695464	-96.387131	-561.87585	-61.794762	-9.8445396	9.8445396	-1.03622	380.35559	252.15874	128.19685	307.95691	72.398689	272.83575	138.45259	123.96188	134.38315	0.66295528	0.33704475	0.80965525	0.19034475	0.71731758	0.36400831	208.84355	0.99668276	0.037200708	2.2573259	2.0750589	0.43538138	189.84375
0	Brc1ccc(NN=C(C#N)c2scc([nH0]2)c2ccccc2)cc1	169.5	14	0.5	1	7	3.5330789	8.722971	1353	31	17	34	57.433121	1.6892095	11	5	0.1388889	17	36	1	6	0.16666667	17	1	14.303849	9.2735023	8.4402199	4.7707257	0	383.27301	23	1	17	0	0	0	4	0	0	1	25	16.070704	11.242276	11.258351	6.932653	0	0.45137304	5.643856	116	1.4182253	1.4103441	-1.4103441	0.12850273	0.18204977	8.9517593	58.029022	20.299505	35.079182	0	0	0	51.228157	119.13033	0	31.038883	0	5.6825762	0	0.98275077	0.62858278	0.017249228	0.017249228	0.37141722	0	323.75684	207.07996	5.6825762	5.6825762	122.35947	0	1.41	-1.411	1.41	-1.411	0.12836879	0.18214032	0.98275077	0.62858278	0.017249228	0.017249228	0.37141722	0	323.75684	207.07996	5.6825762	5.6825762	122.35947	0	0.12836879	0.18214032	17.811199	8.909091	4.9886622	13.900309	6.8689027	3.8109214	4.1512985	47.604725	18.235277	9.7688465	3	0	0	1	15	32.846104	0	0	9.4210396	248.20673	28.774267	0	4.9856839	0	37.430504	0	47.661102	0.92957383	16.663008	0	183.6021	0	79.988525	9.8188696	0	64.507896	0	17.531321	29.642403	174.60468	2.7567475	77.231781	61.07	0.88527524	329.43942	432.94217	4.585	2.2750642	-160.4312	-1004.3093	178.35614	-8.6244097	8.6244097	-1.16883	63.394627	12.802251	1.3739216	42.846867	0.00044817	-3.6132705	0.5459075	3.4114759	0.47599456	3.7876754	41.472946	2.1158595	-161.75667	-1006.0926	154.49374	-8.90063	8.90063	-1.29081	0.5291751	10613.489	5.2622924	2.0291526	-146.04301	-977.64935	179.68269	-8.9150295	8.9150295	-1.51586	598.41156	270.68213	327.72943	594.43542	3.9761536	381.6618	462.42624	57.047314	80.764442	0.45233437	0.5476656	0.99335551	0.006644513	0.63779145	0.77275616	350.41321	1.181403	0.0000714	4.8885446	1.5870073	0.041308828	324.42188
0	O=C1NC(C)=C(C(=O)OCCCC)C(N1)c1occc1	169.8	10	0.5	1	5	3.0952137	8.3632088	811	28	5	38	61.059628	1.6068323	18	8	0.20512821	5	39	3	8	0.20512821	31	0	11.563715	8.9307213	6.619348	4.239799	0	278.30798	20	0	14	0	0	0	2	4	0	0	21	14.53517	9.7067423	9.630229	5.0260386	0	0.48464775	5.3923173	98	2.0014267	2.1329455	-2.1329455	0.15053886	0.21818291	49.353413	56.991646	15.869866	17.238026	0	14.708499	17.440542	51.958797	27.44899	0	0	13.566921	13.566921	5.2812943	0.77220005	0.39454162	0.11436939	0.22779994	0.60545838	0.11343054	218.86073	111.82292	32.415134	64.564178	171.60199	32.14904	2.1340001	-2.1329999	2.1340001	-2.1329999	0.15042174	0.21800281	0.77220005	0.39454162	0.11436939	0.22779994	0.60545838	0.11343054	218.86073	111.82292	32.415134	64.564178	171.60199	32.14904	0.15042174	0.21800281	16.371881	7.8520408	4.25	12.73939	6.0229764	3.2259326	3.8364525	42.050274	26.745726	7.4421163	2	0	0	2	10	27.133842	0	0	11.365152	175.07591	52.314625	0	2.3462999	36.0215	12.57542	34.862103	20.926258	5.4488211	15.449669	0	55.192799	41.718781	90.514244	7.17944	68.231667	0	36.0215	15.373112	0	92.929611	33.501678	66.652031	80.57	0.75903153	283.42493	366.66196	1.495	3.5002549	-161.97008	-1077.6401	-110.83563	-9.3536501	9.3536501	-0.12245	19.888386	8.3147049	-6.9187174	11.832114	0.14715798	-5.3851819	0.17525218	1.1613384	0.720474	-1.7421812	18.750832	3.2879589	-162.52557	-1069.6134	-126.04592	-9.34622	9.34622	-0.25299999	0.78148627	2994.8303	3.2803733	3.3556147	-148.96722	-1056.8838	-128.4511	-9.18682	9.18682	-0.24342	505.68381	361.28796	144.39583	408.98654	96.697266	770.98853	307.99631	216.89214	462.99222	0.71445429	0.28554571	0.80877918	0.19122082	1.5246454	0.60906899	310.40402	1.0323834	0.094285354	2.9767754	2.0070858	0.91404629	269.57812
0	O=C1N(N=C2Oc3ccccc3C=C21)C(=O)C	170	8	0.375	0.60000002	5	2.8028965	7.8848724	480	28	6	25	42.321968	1.6928787	8	2	0.074074075	6	27	4	2	0.074074075	17	0	9.0059233	6.8867512	5.0920177	3.4047005	0	228.207	17	0	12	0	0	0	2	3	0	0	19	11.991199	7.9996357	8.1647034	4.7103434	0	0.56150466	5.2479277	94	1.7342191	1.358044	-1.358044	0.21026339	0.21236511	33.752377	31.99399	0	0	25.899061	12.949531	0	24.509808	36.764713	9.4210396	0	0	29.637598	0	0.66580385	0.48960173	0.14462437	0.33419618	0.51039827	0.18957181	136.44193	100.33316	29.637598	68.486191	104.59496	38.848595	1.359	-1.358	1.359	-1.358	0.21044886	0.21207659	0.66580385	0.48960173	0.14462437	0.33419618	0.51039827	0.18957181	136.44193	100.33316	29.637598	68.486191	104.59496	38.848595	0.21044886	0.21207659	12.055402	4.5918369	2.0618014	7.6755381	2.8314719	1.2390251	1.2784159	31.060345	14.557656	5.9714923	3	0	0	0	8	36.554882	0	0	0	112.868	49.810867	0	1.1646	10.999887	18.33396	47.724434	0	3.185575	19.848583	0	70.572739	17.643185	38.569443	6.0008998	47.724434	30.664686	0	11.614578	0	70.572739	32.975353	33.326015	58.970001	0.81122112	204.92812	281.31293	1.987	6.8899059	-130.86098	-725.78992	20.50024	-9.1513796	9.1513796	-1.61859	57.771999	28.267227	-1.6945873	24.595457	0.0000855	-3.1722775	-1.425458	4.816391	0.16250882	1.5182972	26.290043	6.2597461	-131.22333	-725.02295	-35.66647	-9.0216703	9.0216703	-1.57178	0.83961016	2281.3079	3.1617496	6.4875441	-119.16833	-706.67413	-21.834101	-9.1984701	9.1984701	-1.70924	417.60394	237.01181	180.59213	302.64996	114.95398	322.09906	245.24411	56.419689	76.85495	0.56755167	0.43244833	0.72472966	0.27527034	0.7713027	0.58726484	220.27399	1.1107497	0.005486925	3.4293568	1.3486989	0.25402543	205.45312
0	O=[N+]([O-])c1ccc(cc1)C=NC1C(N=Cc2ccc([N+](=O)[O-])cc2)C2(C)CCC1C2(C)C	170	17	0.47058824	0.8888889	9	3.7938824	9.6950512	3194	55	12	58	91.512367	1.5777994	26	9	0.14754099	12	61	4	11	0.18032786	45	0	18.341614	14.919767	10.686209	8.4759035	0	434.496	32	0	24	0	0	0	4	4	0	0	35	23.095648	16.526733	15.130866	10.338302	0	0.3597711	6.129283	176	1.3343124	2.107193	-2.107193	0.12868384	0.13537918	142.22685	65.532623	0	0	0	13.399102	0	70.839325	56.243034	0	0	0	79.227249	0	0.78331405	0.48263147	0.18534069	0.21668595	0.5173685	0.031345263	334.84183	206.3096	79.227249	92.62635	221.15857	13.399102	2.115	-2.1070001	2.115	-2.1070001	0.12813239	0.13526341	0.78331405	0.48263147	0.18534069	0.21668595	0.5173685	0.031345263	334.84183	206.3096	79.227249	92.62635	221.15857	13.399102	0.12813239	0.13526341	25.103674	9.9323606	4.8977294	18.876293	7.3950386	3.621192	4.3622165	67.184616	33.575382	11.940682	2	0	0	0	24	11.365152	0	0	0	314.99008	81.2612	0	5.2343001	0	14.171232	42.392651	101.87002	10.781946	33.57106	0	141.14548	37.736813	105.49154	12.35688	14.171232	33.57106	106.28081	14.335087	5.513495	178.88228	0	134.40675	116.36	0.75445163	427.46817	575.90967	5.9419999	6.8605299	-239.59659	-1931.6523	258.18179	-8.8713799	8.8713799	-1.57793	298.39328	149.00841	-3.1530964	98.229301	0.00968907	-7.6259217	1.3094692	37.188274	0.37824571	12.687057	101.37461	6.1262083	-240.09373	-1910.0903	302.8461	-9.6074696	9.6074696	-1.69698	1.5203193	11807.089	5.2128897	6.9895768	-219.19815	-1893.8187	205.90469	-9.0850496	9.0850496	-1.67863	718.50403	429.69232	288.81174	545.22089	173.2832	908.79926	608.52631	140.8806	300.27298	0.59803742	0.40196255	0.75882781	0.24117219	1.2648492	0.84693509	454.52557	1.0456004	0.10235787	3.6955795	2.9684694	1.1823422	415.54688
0	O=[N+]([O-])c1ccc(cc1)C(=O)NC1C(NC(=O)c2ccc([N+](=O)[O-])cc2)C2(C)CCC1C2(C)C	170	17	0.47058824	0.8888889	9	3.7776566	9.8833284	3582	61	12	60	98.65313	1.6442188	26	11	0.17460318	12	63	4	11	0.17460318	47	0	19.108984	14.765066	11.061662	8.3985529	0	466.49399	34	0	24	0	0	0	4	6	0	0	37	24.836134	16.26722	15.952233	10.188472	0	0.34317648	6.2094536	188	1.4161018	2.7416897	-2.7416897	0.098904222	0.12656954	113.1521	57.00185	0	17.238026	0	39.298164	0	66.422241	56.243034	0	0	0	94.995941	0.27378201	0.69734532	0.49015447	0.21426976	0.30265468	0.50984555	0.088384934	310.05725	217.935	95.269722	134.56789	226.69014	39.298164	2.747	-2.7409999	2.747	-2.7409999	0.098653078	0.12659614	0.69734532	0.49015447	0.21426976	0.30265468	0.50984555	0.088384934	310.05725	217.935	95.269722	134.56789	226.69014	39.298164	0.098653078	0.12659614	27.046019	10.400739	5.0863643	20.704115	7.8932648	3.8366618	4.8065605	68.78862	34.171383	12.207157	2	0	0	2	22	27.133842	0	0	11.365152	274.39108	107.16026	0	3.8561001	36.0215	24.688799	7.9639373	101.87002	58.506378	0	0	141.14548	37.736813	105.49154	12.33132	61.895664	0	142.30231	14.335087	5.513495	178.88228	10.517568	99.978043	149.84	0.7880795	444.62512	591.93774	4.5840001	4.2459521	-267.7218	-2257.5264	-0.28446999	-10.36036	10.36036	-1.6610399	373.75467	208.41154	-5.1159291	101.74007	0.18586013	-13.541924	4.138237	41.992809	0.80817562	17.819355	106.74936	2.2478373	-268.39197	-2234.771	33.84042	-10.08502	10.08502	-1.6954499	0.87432462	11425.312	4.9489269	4.115643	-244.9754	-2216.4707	-37.28603	-10.06358	10.06358	-1.75657	711.20624	401.32892	309.87732	471.04736	240.15889	1102.4506	849.37378	91.451584	253.07677	0.56429327	0.4357067	0.66232175	0.33767825	1.5501137	1.194272	456.36197	1.0969876	0.15454425	3.7782812	2.2214994	1.4853224	425.25
0	s1c2ccccc2[nH0]c1C(Oc1ccccc1)=Cc1ccc2OCOc2c1	170	11	0.45454547	0.83333331	6	3.351018	9.2423306	1854	39	21	42	65.011589	1.547895	15	4	0.086956523	22	46	1	5	0.10869565	23	0	15.109364	12.21266	9.3692236	6.3034182	0	373.43201	27	0	22	0	0	0	1	3	0	1	31	18.053831	14.518297	13.348469	9.0824833	0	0.41972107	5.9541965	148	1.2351427	1.8519932	-1.8519932	0.1013052	0.17011471	8.6756124	87.597382	16.917038	40.961891	0	0	0	79.922562	85.784325	0	0	0	5.6825762	7.5112681	0.96038508	0.5371545	0.03961489	0.03961489	0.4628455	0	319.85883	178.90074	13.193845	13.193845	154.15192	0	1.852	-1.852	1.852	-1.852	0.10151188	0.1700864	0.96038508	0.5371545	0.03961489	0.03961489	0.4628455	0	319.85883	178.90074	13.193845	13.193845	154.15192	0	0.10151188	0.1700864	18.992716	8.7885342	4.4518433	13.990755	6.3920274	3.2073138	3.312196	55.127895	25.746105	10.742001	1	0	0	0	17	5.6825762	0	0	0	259.97266	56.720509	0	5.6020999	32.999664	16.78553	0	22.984112	4.115149	0	0	219.85156	17.643185	47.007973	10.7126	0	49.785194	0	19.845432	8.1333561	211.71822	40.627296	31.277687	40.580002	0.76733732	333.05267	486.65952	6.198	0.89406991	-190.01768	-1394.1547	42.784672	-8.7771301	8.7771301	-0.91443002	79.853142	13.14402	-0.37774786	48.556805	0.018334819	-3.5109725	-0.13717343	5.4408007	0.17733344	12.830358	48.934551	0.7718724	-191.84673	-1390.6508	3.1317599	-8.8482103	8.8482103	-0.95621002	0.38150445	6580.3325	4.1977654	0.96059877	-176.19321	-1367.3555	36.337601	-8.9074898	8.9074898	-1.12365	617.63605	386.96902	230.66701	574.43884	43.197224	716.66663	427.19528	156.30203	289.47137	0.6265325	0.37346753	0.93006039	0.069939606	1.1603382	0.69166183	374.59781	1.0626316	0.098951451	3.9818792	1.9802847	1.2525618	351.42188
0	O=C(O)c1ccccc1C(CC)C(=O)O	170	6	0.5	1	3	2.5306921	7.5534048	348	22	6	27	39.308666	1.4558765	12	7	0.25925925	6	27	2	7	0.25925925	19	0	8.3047819	6.5938582	4.6255174	3.7700555	0	208.213	15	0	11	0	0	0	0	4	0	0	15	11.422285	7.4222851	7.0745859	4.7651849	0	0.56650949	4.9068904	70	2.7150474	1.5364726	-1.5364726	0.18973392	0.21530633	25.592316	19.270084	0	0	20.648346	29.416998	0	23.164757	55.51239	0	0	0	27.133842	15.535081	0.57121825	0.5610761	0.19729121	0.42878175	0.4389239	0.23149055	123.53954	121.34607	42.668922	92.734268	94.927742	50.065342	1.5369999	-1.536	1.5369999	-1.536	0.18998048	0.2154948	0.57121825	0.5610761	0.19729121	0.42878175	0.4389239	0.23149055	123.53954	121.34607	42.668922	92.734268	94.927742	50.065342	0.18998048	0.2154948	13.066667	5.915	3.2256	9.6408052	4.2600198	2.2773426	2.7380013	30.569515	15.034484	5.5254378	4	0	0	4	9	0	0	0	0	115.07654	29.416998	54.267685	1.9630001	0	15.490929	23.862217	50.770454	30.233366	0	4.4107962	70.572739	18.868406	33.326015	5.4069099	47.724434	0	50.770454	10.781946	0	89.441139	15.490929	33.326015	74.599998	0.76996744	216.27382	270.41791	2.158	8.50352	-123.84207	-693.68738	-156.52141	-10.45937	10.45937	-0.83477998	38.838978	6.3436995	-0.31497654	25.566679	0.21408468	-6.9559622	0.7203688	3.3538122	1.1526628	2.6403329	25.881655	8.3508854	-124.24811	-685.9953	-148.13808	-10.32388	10.32388	-0.97223002	1.2815262	1387.582	2.5815196	8.2438498	-115.50789	-680.45972	-160.21092	-10.50606	10.50606	-0.89111	393.66086	214.24745	179.41342	246.97319	146.68768	329.29834	275.57901	34.834023	53.719307	0.54424369	0.45575631	0.62737548	0.37262449	0.83650255	0.70004171	223.72359	1.0729172	0.25918671	2.2527828	1.441077	1.1469004	194.0625
0	O=[N+]([O-])C=1C=CC=2C(=NC(c3ccccc3)=C=2OC(=O)OCC)C=1	170	11	0.45454547	0.83333331	6	3.2391615	8.9017773	1309	37	6	37	61.54755	1.6634473	13	7	0.17948718	6	39	7	7	0.17948718	26	0	12.761578	9.8259087	7.2469649	5.1058245	0	325.29999	24	0	17	0	0	0	2	5	0	0	26	17.104084	11.405413	11.596556	6.9899297	0	0.43739632	5.7004399	124	1.7106774	1.96117	-1.96117	0.21017556	0.14895959	39.514507	61.633186	13.399102	8.458519	0	6.6995511	20.958479	31.002581	63.483059	0	0	21.753254	36.434803	0	0.7169944	0.50331372	0.19182642	0.28300563	0.49668628	0.091179207	217.49095	152.67369	58.188057	85.846085	150.66335	27.65803	1.8609999	-1.859	1.8609999	-1.859	0.22514777	0.15707369	0.7169944	0.52391779	0.19182642	0.28300563	0.47608221	0.091179207	217.49095	158.92368	58.188057	85.846085	144.41336	27.65803	0.22514777	0.15707369	18.781065	8.5895061	4.4114585	13.117162	5.897192	2.9914787	3.2231009	44.798309	21.57769	8.5457401	2	0	0	0	13	19.249496	0	0	0	186.37999	88.454216	0	3.2527001	0	19.645681	21.999775	71.861267	3.185575	29.502806	0	141.14548	0	57.188232	8.58424	52.947609	16.78553	50.935009	15.902852	0	141.14548	33.486324	33.326015	93.709999	0.80321318	303.33704	404.99832	4.2309999	7.9719672	-189.28975	-1241.2938	5.9977999	-9.4861403	9.2002897	-6.1064301	176.52322	72.682251	-5.9980545	33.007706	2.2670958	-4.9266486	-2.7241187	38.942612	59.864765	32.347683	39.00576	7.8483491	-189.77025	-1232.0608	-8.9600201	-9.4269104	9.2112703	-6.0367498	1.2058204	5066.4995	3.9464989	7.6790276	-173.53807	-1213.5656	-23.786369	-9.55231	9.3069801	-6.1830502	564.70807	314.80939	249.89867	427.22705	137.48099	617.02637	489.80139	64.910713	127.225	0.55747283	0.4425272	0.75654501	0.24345498	1.0926467	0.86735332	325.25751	1.1047013	0.04075148	3.2343526	2.7838902	0.65291864	294.46875
0	[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)C(=C=1C=CC=CC=1)c1ccccc1	170	9	0.44444445	0.80000001	5	2.9607084	9.8097811	2332	57	24	57	62.798241	1.1017236	25	5	0.081967212	24	61	4	6	0.098360658	33	0	18.775398	17.433756	12.7367	10.053418	0	428.51498	32	0	31	0	0	0	0	0	1	0	36	21.641771	21.141771	15.903851	14.749149	0	0.36708876	6.1699252	170	1.6080426	2.1797857	-1.1797858	0.0700536	0.087567307	2.2085397	117.82181	3.7290525	0	0	0	0	122.54904	183.82356	2.2085397	0	0	0	0	1	0.71374553	0	0	0.28625444	0	432.34055	308.58115	0	0	123.7594	0	2.181	-1.179	2.181	-1.179	0.070151307	0.08736217	1	0.71374553	0	0	0.28625444	0	432.34055	308.58115	0	0	123.7594	0	0.070151307	0.08736217	23.728395	11.620158	5.0347223	16.655823	8.0559692	3.4599507	4.1930876	74.859825	34.810177	13.993539	0	0	1	0	31	0	0	0	0	414.54565	0	0	6.7958999	1.0692306	0	0	0	3.185575	1.9603539	0	441.436	0	9.6225204	14.136	0	0	0	5.1459289	1.4256408	441.07962	0	9.6225204	0	0.66564065	432.34055	643.76324	8.5159998	7.3180885	-192.47775	-1877.4812	126.03016	-7.0711799	7.0711799	-0.45730999	231.04352	49.134235	8.9521599	85.731186	0.024103297	-37.628368	-2.5402505	50.552101	94.09716	48.142151	76.779022	8.1591444	-193.73517	-1831.4462	183.72404	-6.4619198	6.4619198	-0.8222	0.62290078	5687.2607	3.6430788	6.5718341	-181.03305	-1808.9281	176.8596	-6.8692002	6.8692002	-0.29124999	683.98962	400.46628	283.52335	683.98962	0	873.41699	334.27402	116.94296	539.14294	0.58548594	0.41451409	1	0	1.2769448	0.4887121	462.8219	0.94928902	0.66973513	2.614135	2.381717	2.1393387	451.40625
0	[nH0]1[nH0](ccc1)c1cccc(NNc2cccc([nH0]3[nH0]ccc3)c2)c1	170	13	0.46153846	0.85714287	7	3.5495884	8.8450413	1516	31	22	40	58.308701	1.4577174	16	5	0.11627907	22	43	0	5	0.11627907	21	0	12.871758	10.082904	7.6060767	4.9760675	1	316.36798	24	0	18	0	0	0	6	0	0	0	27	16.192024	12.208896	11.882143	7.2659864	0	0.44886449	5.7548876	126	1.2100587	1.6280689	-1.6280689	0.090323053	0.14730491	80.382767	73.11451	17.238026	0	0	0	0	98.03923	24.509808	0	18.842079	7.7507091	0	0	0.97576976	0.46624723	0.02423027	0.02423027	0.53375274	0	312.1264	149.14183	7.7507091	7.7507091	170.73529	0	1.628	-1.628	1.628	-1.628	0.090294838	0.14742015	0.97576976	0.46624723	0.02423027	0.02423027	0.53375274	0	312.1264	149.14183	7.7507091	7.7507091	170.73529	0	0.090294838	0.14742015	17.415638	8.5895061	4.6011772	11.488648	5.5537062	2.9321513	2.658524	48.948689	21.451311	9.2985773	2	0	0	2	14	18.842079	0	0	18.842079	239.28297	26.798204	0	3.497	0	72.655617	0	0	0	0	0	250.80276	0	5.513495	9.4373398	0	36.879158	0	0	46.803448	245.28928	0	0	59.700001	0.72616261	319.87714	435.67099	2.3299999	2.9398038	-163.02678	-1115.5573	251.68532	-8.7764902	8.7764902	-0.32249999	68.694473	11.017908	-2.1831117	43.286213	0.004266753	-2.3826997	1.163928	4.8274598	0.25575808	8.3947029	45.469322	1.1843196	-163.28378	-1114.8065	194.21875	-8.7521296	8.7521296	-0.40827	0.45276535	7494.2231	4.867064	1.707063	-145.17586	-1083.9736	186.50813	-8.8841295	8.8841295	-0.61865002	600.40057	395.84567	204.55493	594.08698	6.3136177	644.43677	333.01544	191.29073	311.4213	0.65930259	0.34069741	0.98948431	0.010515675	1.0733446	0.55465537	348.12613	1.0230687	0.041133855	4.8269434	1.3657027	0.97897571	309.23438
0	O=C1NC(C)=C(C(=O)OCC(C)C)C(N1)c1occc1	170.2	9	0.44444445	0.80000001	5	3.0247421	8.3724937	794	28	5	38	61.059628	1.6068323	18	8	0.20512821	5	39	3	8	0.20512821	31	0	11.726851	9.0938578	6.4751902	4.0956411	0	278.30798	20	0	14	0	0	0	2	4	0	0	21	14.698306	9.8698788	9.4860706	4.8818808	0	0.48464775	5.3923173	100	2.0386765	2.1283021	-2.1283021	0.15086731	0.21865894	49.353413	56.991646	15.869866	17.238026	0	14.708499	17.440542	43.257484	37.495354	0	0	13.566921	13.566921	5.2812943	0.77327603	0.39740136	0.1138292	0.22672397	0.60259861	0.11289477	220.2058	113.16798	32.415134	64.564178	171.60199	32.14904	2.128	-2.1289999	2.128	-2.1289999	0.15084587	0.2184124	0.77327603	0.39740136	0.1138292	0.22672397	0.60259861	0.11289477	220.2058	113.16798	32.415134	64.564178	171.60199	32.14904	0.15084587	0.2184124	16.371881	7.3198571	4.25	12.73939	5.6147604	3.2259326	3.5764313	42.050274	26.745726	7.4083409	2	0	0	2	10	27.133842	0	0	11.365152	175.07591	52.314625	0	2.2021999	36.0215	12.57542	34.862103	20.926258	9.8596172	15.449669	0	55.192799	3.9819686	123.84026	7.1724401	68.231667	0	40.432297	15.373112	0	55.192799	33.501678	99.978043	80.57	0.75903153	284.76996	366.66196	1.411	3.723175	-161.96611	-1076.9261	-108.68149	-9.34515	9.34515	-0.14151999	24.503515	7.6607585	-7.0440874	13.162071	0.10828455	-5.0722094	0.20446481	1.3917109	0.70275629	1.9762247	20.20616	3.4050448	-162.51985	-1068.9056	-122.99238	-9.3253899	9.3253899	-0.25955001	0.77047449	3012.0527	3.2897921	3.471601	-148.96672	-1055.7893	-128.13795	-9.19734	9.19734	-0.26230001	508.6008	350.02908	158.57172	412.71973	95.881073	744.86188	337.59918	191.45737	407.2627	0.68821967	0.3117803	0.8114807	0.18851931	1.4645315	0.66378027	309.49313	1.0555089	0.12074445	2.8940506	2.0692711	1.0056335	263.67188
0	Brc1cccc2c1c(Br)ccc2C(Br)=Cc1ccccc1	170.5	10	0.5	1	5	3.1413634	8.4945736	914	34	16	32	42.132713	1.3166473	11	2	0.05882353	17	34	1	3	0.088235296	16	0	15.742736	9.850853	8.8386755	5.8927345	0	466.99799	21	3	18	0	0	0	0	0	0	0	23	14.819627	11.819627	10.164703	8.4326534	0	0.48250595	5.523562	110	1.6359057	0.77592754	-0.77592754	0.081787363	0.07954742	8.9651632	46.919247	0	0	0	0	0	174.26488	98.03923	0	0	0	0	0	1	0.82971859	0	0	0.17028143	0	328.18851	272.30411	0	0	55.884411	0	0.77600002	-0.778	0.77600002	-0.778	0.081185564	0.079691514	1	0.82971859	0	0	0.17028143	0	328.18851	272.30411	0	0	55.884411	0	0.081185564	0.079691514	15.879017	7.0507812	3.5045972	15.874881	7.0488496	3.5036008	5.3285546	48.164722	15.895277	9.8535471	0	0	0	0	21	0	0	0	0	320.35876	0	0	7.4043999	0	0	0	0	6.37115	0	0	190.74309	17.643185	137.86227	10.4036	0	0	0	6.37115	14.311242	176.43184	17.643185	137.86227	0	1.0475966	328.18851	445.78036	8.1990004	2.7902865	-152.38393	-939.42072	107.00817	-8.8711004	8.8711004	-1.00363	82.046715	8.302043	0.43328771	51.350559	0.003206307	-0.25475079	0.45853919	8.95049	0.022108382	12.981874	50.917274	2.6480927	-151.66689	-934.21167	97.123497	-8.8929596	8.8929596	-1.06757	0.33211371	7764.0732	4.0774374	1.8727891	-145.73225	-928.86749	106.28665	-9.0296297	9.0296297	-1.10598	563.91693	199.86902	364.04794	563.91693	0	155.09836	283.22928	164.17892	128.13094	0.35442987	0.6455701	1	0	0.27503759	0.50225353	342.3515	1.4155476	0.029682105	3.5469356	1.8351163	0.61108363	329.90625
0	[nH0]1c(C)ccc2cc3NC(C)CCc3cc12	170.5	9	0.44444445	0.80000001	5	2.8030808	7.6960397	414	25	10	32	40.697033	1.2717823	16	2	0.05882353	11	34	0	2	0.05882353	23	0	9.7481785	8.8009653	5.8904247	4.9045362	0	212.29599	16	0	14	0	0	0	2	0	0	0	18	11.120955	9.7067423	7.7203469	6.0873537	0	0.58587331	5.1699252	88	1.6779921	0.85066283	-0.85066283	0.15044139	0.33506688	65.672852	23.761095	8.6190128	0	0	0	0	93.871231	12.254904	0	0	0	5.8194671	0	0.97228807	0.53307796	0.027711937	0.027711937	0.46692204	0	204.17909	111.9456	5.8194671	5.8194671	98.052956	0	0.84799999	-0.84899998	0.84799999	-0.84899998	0.1509434	0.33568904	0.97228807	0.53307796	0.027711937	0.027711937	0.46692204	0	204.17909	111.9456	5.8194671	5.8194671	98.052956	0	0.1509434	0.33568904	11.111111	4.3491125	2.2041523	8.4428749	3.2387052	1.6166207	1.7089989	37.50869	19.471312	6.5597229	1	0	0	1	11	5.6825762	0	0	5.6825762	164.7845	20.098654	0	3.2897899	0	34.79628	3.9819686	0	5.9423227	18.868406	0	75.289841	18.868406	69.408775	6.7885699	0	16.78553	0	9.9242916	25.4846	108.30955	0	66.652031	24.92	0.67108262	209.99857	316.34854	2.898	2.6027312	-105.23368	-668.19012	35.088821	-8.1211901	8.1211901	-0.23963	46.066315	7.1614046	-1.6983796	35.271408	0.029468527	0.43468058	0.3349368	3.3484006	0.050473988	-0.079302892	36.969788	2.0948744	-105.42686	-664.95972	26.02746	-8.3913498	8.3913498	-0.46904999	0.19550559	2159.5916	3.1894433	2.1918511	-96.71579	-652.72211	22.81669	-8.32481	8.32481	-0.48552001	448.65976	313.70999	134.94975	436.38684	12.272916	266.02609	114.57233	178.76025	151.45375	0.69921583	0.30078417	0.9726454	0.027354617	0.59293503	0.25536576	247.07957	0.91828495	0.024515377	3.4718692	1.4891239	0.54360402	231.1875
0	O=C1C(=CNc2ccc(OC)cc2)C2CCC1(C)C2(C)C	170.5	11	0.45454547	0.83333331	6	3.2589772	8.4562798	963	37	6	44	59.114418	1.3435094	23	7	0.15217391	6	46	2	8	0.17391305	38	0	13.194812	11.878315	7.5543661	6.1991944	0	285.38699	21	0	18	0	0	0	1	2	0	0	23	15.250712	12.836499	9.8980141	7.29706	0	0.48250595	5.523562	118	1.5572773	1.3315414	-1.3315414	0.12525758	0.2612845	93.621155	42.581608	8.6190128	8.458519	0	0	0	83.168159	56.243034	0	0	0	13.703812	2.503756	0.94753116	0.50378513	0.052468818	0.052468818	0.49621484	0	292.6915	155.61876	16.207567	16.207567	153.28029	0	1.335	-1.332	1.335	-1.332	0.12509364	0.26126125	0.94753116	0.50378513	0.052468818	0.052468818	0.49621484	0	292.6915	155.61876	16.207567	16.207567	153.28029	0	0.12509364	0.26126125	15.879017	5.5709877	2.3964498	12.940502	4.4904313	1.91538	2.7670681	49.720238	28.677761	8.364502	1	0	0	1	15	13.566921	0	0	5.6825762	243.45132	26.120346	0	4.0162001	10.999887	23.698362	23.862217	0	4.4107962	38.569443	0	87.787094	37.736813	107.97822	8.4318705	23.862217	10.999887	4.4107962	8.4290028	20.767498	125.5239	5.6876111	135.36191	38.330002	0.68527931	308.89905	416.45355	2.8310001	4.6784606	-150.39217	-1063.6193	-30.180149	-8.3072796	8.3072796	-0.02513	317.12564	190.09085	-0.034332003	76.797661	0.17692596	-3.8441839	-2.428292	42.925636	0.062767357	9.6086922	76.822823	6.1896019	-150.64729	-1051.5988	58.977001	-6.5257802	6.5257802	-2.8106699	0.90931726	4804.0898	4.1028767	4.0320449	-140.34251	-1043.3586	-42.51899	-8.22824	8.22824	-0.16438	541.86829	368.6431	173.22519	499.50842	42.359875	492.13852	230.73596	195.41791	261.40259	0.68031865	0.31968138	0.92182624	0.078173749	0.90822536	0.42581558	325.31268	0.95010233	0.08988779	4.0808854	1.394802	1.2235022	300.375
0	O1C(c2ccccc2)C2C(C)=CC1(C)C(C#N)(C#N)C2(C#N)C#N	170.5	9	0.44444445	0.80000001	5	2.8612835	8.9424677	1081	55	6	38	57.407654	1.5107278	14	7	0.175	6	40	1	7	0.175	29	4	13.315905	11.118802	7.521646	6.1873927	0	314.34799	24	0	19	0	0	0	4	1	0	0	26	17.587576	12.880469	11.448766	7.8585372	0	0.43739632	5.7004399	134	2.0922074	1.6415192	-1.6415192	0.12559821	0.21836239	29.857702	115.96066	0	0	0	0	0	39.703896	75.737961	0	70.969955	0	0	2.503756	0.99252015	0.56437534	0.00747984	0.00747984	0.43562466	0	332.23016	188.91557	2.503756	2.503756	145.81836	0	1.64	-1.641	1.64	-1.641	0.12560976	0.21815966	0.99252015	0.56437534	0.00747984	0.00747984	0.43562466	0	332.23016	188.91557	2.503756	2.503756	145.81836	0	0.12560976	0.21815966	18.781065	6.6222486	2.3333333	12.499553	4.3217921	1.5013521	2.2508531	47.9771	19.860897	8.9684238	5	0	0	0	19	73.473717	0	0	0	249.95003	0	0	3.255336	0	0	10.999887	190.64441	7.5963712	3.185575	0	105.85911	6.4686494	66.652031	8.3348999	10.999887	124.23743	4.4107962	79.246788	0	105.85911	0	66.652031	104.39	0.73545378	334.73392	427.42047	1.402	2.5153375	-163.40417	-1125.8861	165.85626	-9.32862	9.32862	-2.5716901	260.93399	109.72787	-2.8419261	85.159035	0.035688583	-6.1055436	-1.8733767	55.24205	0.280637	12.686557	87.992195	5.3915329	-163.21831	-1222.3138	346.61423	-9.8063803	9.8063803	-0.57988	0.59903729	3305.7556	3.2428737	5.6403995	-147.31946	-1202.1812	311.94513	-10.03168	10.03168	-0.99172002	520.87164	238.57262	282.29904	514.42206	6.449595	391.25909	463.25272	43.726414	71.993622	0.45802572	0.54197425	0.98761767	0.012382312	0.75116217	0.8893798	328.29141	1.0179251	0.24505992	2.6818643	1.6625546	1.3276174	308.8125
0	Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C	170.5	16	0.5	1	8	3.6787226	10.476874	5262	73	28	65	113.94343	1.7529758	24	12	0.17391305	28	69	2	12	0.17391305	39	0	24.692497	17.71266	14.849423	9.2605247	0	634.50702	41	1	30	0	0	0	3	6	0	1	45	29.310825	20.405048	19.628265	12.610957	0	0.30124658	6.4918532	222	1.42586	3.4064631	-3.4064631	0.09900108	0.13686264	67.359032	94.539726	0	6.6995511	8.458519	19.342672	18.893101	129.77246	124.50597	0	9.4210396	0	27.133842	40.422638	0.79095954	0.60608697	0.12360564	0.20904048	0.39391303	0.085434847	432.29776	331.25595	67.55648	114.25077	215.2926	46.69429	3.405	-3.4070001	3.405	-3.4070001	0.098972097	0.13677722	0.79095954	0.60608697	0.12360564	0.20904048	0.39391303	0.085434847	432.29776	331.25595	67.55648	114.25077	215.2926	46.69429	0.098972097	0.13677722	32.395061	13.966942	6.8241968	25.441702	10.899002	5.3008637	6.7631507	82.865028	41.730968	16.032877	6	0	0	0	24	79.456665	0	0	0	376.66614	73.342659	0	6.2204399	0	99.640938	17.879154	20.926258	62.365826	12.835588	0	243.80765	0	145.93214	15.46838	116.63013	38.036175	3.1014678	14.641393	14.446248	229.36139	34.359333	152.8114	121.36	0.85860783	546.54852	738.99512	5.6230001	7.732307	-314.60339	-2902.6453	38.88118	-9.3643198	9.3643198	-0.97872001	90.292519	14.894052	-6.0082917	57.113045	0.13563013	-11.779176	-0.26967612	6.8031425	2.4205353	11.616326	63.121338	8.7730103	-316.34534	-2856.1533	92.879387	-9.65907	9.65907	-1.58657	1.8680589	18066.99	5.3361092	8.0529051	-290.81409	-2844.9656	-0.76274002	-9.4095201	9.4095201	-1.05558	865.70099	447.19666	418.50433	759.21918	106.48178	1522.7046	1425.8442	28.692303	96.860283	0.5165717	0.48342827	0.87699938	0.12300065	1.7589267	1.6470401	582.67438	1.182403	0.27259532	4.0723467	2.7496319	2.126199	536.625
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N=1c2ccccc2C(C)(c2ccccc2)C=1C	170.5	8	0.5	1	4	2.6393285	8.8295107	864	55	18	51	88.476059	1.7348248	18	7	0.13207547	18	53	4	7	0.13207547	31	0	17.536411	12.850853	9.5798206	7.1427345	1	450.40698	33	0	22	0	0	0	4	7	0	0	35	24.336134	14.896976	15.56731	9.709362	0	0.3442024	6.129283	172	0.00000000867	2.7753234	-2.7753234	0.11302806	0.12589417	32.291866	90.212708	0	0	18.782692	6.6995511	13.399102	54.167339	98.03923	0	0	0	107.47572	7.7675405	0.64059758	0.62366498	0.2687352	0.35940242	0.37633505	0.090667218	274.71115	267.44983	115.24326	154.1246	161.38593	38.881344	2.7750001	-2.7709999	2.7750001	-2.7709999	0.11315315	0.12594731	0.64059758	0.62366498	0.2687352	0.35940242	0.37633505	0.090667218	274.71115	267.44983	115.24326	154.1246	161.38593	38.881344	0.11315315	0.12594731	27.585306	11.823145	6.0491495	19.236397	8.144352	4.1298399	4.7475142	60.736275	24.765726	11.558351	2	0	0	1	19	5.6825762	0	0	0	249.21152	143.74942	13.566921	5.2154002	25.385227	24.013596	0	152.80502	6.37115	16.78553	0	194.07503	0	82.922447	12.0177	21.256849	42.170757	152.80502	11.614578	11.02699	194.07503	2.7567475	66.652031	170.05	0.82459706	428.83575	546.21466	5.7680001	2.2107034	-265.52994	-2125.9573	80.840889	-9.18536	9.18536	-2.2441599	90.485352	22.933149	-17.378521	46.508522	0.065406367	-10.890068	0.80410248	8.2195997	4.8952355	11.954568	63.887043	2.4980481	-266.15195	-2092.2734	101.95745	-9.1938	9.1938	-2.36322	0.57194459	8649.0176	4.3820853	2.4209328	-241.9113	-2081.8389	22.666929	-9.4379597	9.4379597	-2.2404799	655.05383	287.16449	367.88934	407.52527	247.52855	796.88141	1019.4213	80.724854	222.53992	0.43838304	0.56161696	0.62212485	0.37787515	1.2165129	1.5562406	447.89374	1.1297686	0.14370251	3.8203182	1.8718228	1.4482106	398.67188
0	Clc1ccc(cc1)c1oc(cc1)C=CC(=O)c1oc(C)cc1	170.5	14	0.5	1	7	3.546293	8.5749207	1235	28	16	35	51.605652	1.4744473	13	5	0.13513513	16	37	2	6	0.16216215	19	0	12.632141	10.273502	7.1409855	5.5534182	1	312.75198	22	0	18	1	0	0	0	3	0	0	24	15.526733	12.112519	10.614194	7.8264999	0	0.46637034	5.5849624	114	1.3651969	1.557999	-1.557999	0.14181657	0.29315299	19.524445	42.653858	25.375559	8.458519	8.458519	0	0	141.29672	29.581947	0	0	0	13.566921	5.0075121	0.90802741	0.64456493	0.063194677	0.091972597	0.35543507	0.028777914	266.89105	189.45309	18.574432	27.032953	104.4709	8.458519	1.561	-1.559	1.561	-1.559	0.14157592	0.29313663	0.90802741	0.64456493	0.063194677	0.091972597	0.35543507	0.028777914	266.89105	189.45309	18.574432	27.032953	104.4709	8.458519	0.14157592	0.29313663	16.84375	7.7134986	4.5211182	12.027694	5.4119263	3.1317458	2.9587724	44.934307	19.421692	8.7181826	1	0	0	0	14	13.566921	0	0	0	223.80363	47.30011	0	5.42382	0	5.6876111	0	0	40.208679	19.014692	0	170.92366	17.643185	72.474655	8.6303501	42.876907	0	0	16.346462	12.135002	158.78867	23.330795	72.474655	43.349998	0.77571893	293.92401	403.17694	4.1030002	3.8649976	-165.41104	-1001.4774	14.28377	-8.49335	8.49335	-0.91786999	37.974297	8.183857	-2.508693	22.561935	0.05355861	-4.2322807	-0.021531623	2.3685985	0.10388812	4.827877	25.070629	4.0470147	-164.92905	-992.31976	-25.01581	-8.5949497	8.5949497	-0.86940998	1.0508267	7673.9082	4.9534554	3.3329148	-152.9622	-982.71008	-7.4844899	-8.5485296	8.5485296	-0.91610998	576.67963	285.86258	290.81705	544.1048	32.574795	446.23148	453.38376	4.9544573	7.1522737	0.49570432	0.50429565	0.94351315	0.056486819	0.77379447	0.78619695	329.55011	1.0620888	0.020060651	4.7872877	1.3783082	0.67805046	294.46875
0	O=C(O)C1CCC(CC1)C(=O)O	170.5	7	0.42857143	0.75	4	2.6133058	6.8320513	206	15	0	24	35.01955	1.4591479	12	4	0.16666667	0	24	2	4	0.16666667	22	0	6.6940513	4.9831276	4.0658054	3.2103434	0	172.17999	12	0	8	0	0	0	0	4	0	0	12	9.1378279	5.1378284	5.6090608	3.2996597	0	0.65002245	4.5849624	56	2.3044381	1.3537624	-1.3537624	0.19405246	0.24454756	42.653858	0	0	0	20.648346	29.416998	0	34.805252	0	0	0	0	27.133842	15.535081	0.45512414	0.45521262	0.25070846	0.54487586	0.54478735	0.2941674	77.459114	77.474174	42.668922	92.734268	92.7192	50.065342	1.352	-1.352	1.352	-1.352	0.19452663	0.24482249	0.45512414	0.45521262	0.25070846	0.54487586	0.54478735	0.2941674	77.459114	77.474174	42.668922	92.734268	92.7192	50.065342	0.19452663	0.24482249	10.083333	4.296875	2.7777777	8.5626669	3.5896249	2.2908149	2.5613968	25.289516	15.034484	4.2085094	4	0	0	4	6	0	0	0	0	67.651054	29.416998	54.267685	0.96200001	0	15.490929	47.724434	50.770454	8.8215923	0	0	0	75.473625	0	4.07196	47.724434	0	59.592045	0	0	75.473625	15.490929	0	74.599998	0.80145043	170.19337	214.83549	0.60600001	7.9069476	-107.24569	-549.81854	-201.62801	-10.85394	10.85394	0.51577997	21.048359	8.5904026	-5.42098	16.86977	0.06001984	-6.3994012	0.30520082	2.0263655	7.3548508	-6.8034	22.290751	7.0142183	-107.67381	-537.67511	-183.18195	-11.08605	11.08605	0.52617002	1.2255043	913.61761	2.3035142	8.0712461	-100.13943	-541.41626	-195.14394	-10.70543	10.70543	0.34793001	329.47385	205.19836	124.27549	180.29796	149.17589	277.42819	168.02046	80.922882	109.40774	0.62280625	0.37719378	0.54722995	0.45277005	0.84203404	0.50996596	177.10759	1.1212373	0.45221236	1.7311116	1.194909	1.1641161	153.5625
0	ClC(=O)C=Cc1ccc(cc1)C=CC(Cl)=O	170.5	11	0.45454547	0.83333331	6	3.2600389	7.6362495	536	17	6	24	39.01955	1.6258146	8	4	0.16666667	6	24	4	6	0.25	14	0	9.7030859	6.6188021	5.184876	3.6427345	1	255.09999	16	0	12	2	0	0	0	2	0	0	16	11.966255	7.9662552	7.5753875	5.2659864	0	0.54356444	5	72	2.1030416	0.997926	-0.997926	0.24575175	0.27519193	0	34.123089	0	0	21.539452	0	0	88.090782	73.529427	0	0	0	27.133842	0	0.80085927	0.77226365	0.11101473	0.19914071	0.22773635	0.088125989	195.74329	188.75404	27.133842	48.673294	55.66254	21.539452	0.99599999	-0.99800003	0.99599999	-0.99800003	0.24598393	0.27555111	0.80085927	0.77226365	0.11101473	0.19914071	0.22773635	0.088125989	195.74329	188.75404	27.133842	48.673294	55.66254	21.539452	0.24598393	0.27555111	14.0625	7.3499999	6.3699999	11.512707	5.9306903	5.0841603	4.2673936	32.418343	11.501656	6.5959787	2	0	0	0	12	27.133842	0	0	0	190.04893	21.539452	0	3.2437999	0	12.005285	47.724434	0	6.37115	0	0	105.85911	35.286369	78.297287	6.6230001	47.724434	0	0	6.37115	0	105.85911	47.291653	78.297287	34.139999	0.85629565	244.41658	297.91113	4.348	0.10267425	-131.54033	-622.29175	-26.83676	-9.6485996	9.6485996	-1.7245899	39.527527	8.366766	-0.61946869	28.218742	0.000281606	-4.2610302	-1.2860125	3.3454297	0.51352572	0.88231993	28.838211	0.10421612	-130.06604	-616.4433	-34.429691	-9.6916304	9.6916304	-1.88001	0.000353005	5539.2695	4.6598401	0.30999839	-119.87986	-608.57916	-32.365768	-9.6934299	9.6934299	-1.76319	475.16833	130.60004	344.5683	380.0282	95.140137	130.07764	343.87918	213.96826	213.80153	0.27485004	0.72514999	0.79977596	0.20022406	0.27375063	0.72369969	256.75296	1.1095073	0.00000337	3.5593498	1.2952895	0.006532747	229.92188
0	O=C(O)CC(c1ccccc1)C(C)(C)C(=O)O	170.5	7	0.42857143	0.75	4	2.6766326	7.9213619	490	25	6	33	46.359291	1.404827	16	9	0.27272728	6	33	2	9	0.27272728	25	0	9.8821325	8.1712084	5.3552976	4.4998355	0	236.267	17	0	13	0	0	0	0	4	0	0	17	13.052042	9.052042	7.8530779	5.5436769	0	0.52255934	5.0874629	82	2.7916129	1.6362278	-1.6362278	0.16249008	0.20244901	47.089787	21.326929	0	0	20.648346	29.416998	0	2.2085397	98.769875	0	0	0	27.133842	15.535081	0.64622712	0.54800165	0.16277809	0.35377285	0.45199838	0.19099477	169.39513	143.64734	42.668922	92.734268	118.48206	50.065342	1.636	-1.635	1.636	-1.635	0.16259168	0.20244649	0.64622712	0.54800165	0.16277809	0.35377285	0.45199838	0.19099477	169.39513	143.64734	42.668922	92.734268	118.48206	50.065342	0.16259168	0.20244649	15.058824	6.25	4	11.552552	4.7084622	2.9699559	3.1996915	36.756687	19.407312	6.4166131	4	0	0	4	11	0	0	0	0	158.08495	29.416998	54.267685	2.3557	0	15.490929	47.724434	50.770454	3.185575	0	4.4107962	88.215919	18.868406	66.652031	6.2852602	47.724434	0	50.770454	7.5963712	0	107.08433	15.490929	66.652031	74.599998	0.740008	262.12939	319.27628	1.9349999	5.5751357	-137.34846	-863.04065	-165.5239	-9.9997196	9.9997196	-0.1107	41.534191	6.2332273	-2.3047101	29.2356	0.038531635	-6.4252615	0.58898056	5.9089284	0.28863078	-0.47107512	31.540308	5.4565449	-137.7793	-848.23877	-137.83028	-9.8410196	9.8410196	-0.32526001	0.87089765	1852.8607	2.8003986	5.5075521	-128.47583	-848.18439	-170.30098	-10.09627	10.09627	-0.23435999	424.51224	237.92795	186.58427	274.15134	150.36087	389.25012	305.06531	51.34367	84.184822	0.56047374	0.43952629	0.64580321	0.35419682	0.91693503	0.71862549	256.20346	1.0294858	0.34131163	2.1739891	1.6305497	1.2700853	229.5
0	O=C(O)C(=Cc1ccccc1)c1ccccc1	170.5	9	0.44444445	0.80000001	5	2.9213493	7.8869691	528	22	12	29	37.258541	1.2847773	12	4	0.13333334	12	30	2	5	0.16666667	16	0	9.206315	8.350853	5.3264484	4.8987174	0	224.25899	17	0	15	0	0	0	0	2	0	0	18	12.087576	10.087576	8.2708569	7.1161566	0	0.54234898	5.1699252	82	1.8776634	1.2495054	-1.2495054	0.23355289	0.26208392	0	49.127785	0	0	10.324173	14.708499	0	16.671984	122.54904	0	0	0	13.566921	7.7675405	0.80245429	0.68404168	0.090894811	0.19754574	0.31595832	0.10665093	188.3488	160.55548	21.334461	46.367134	74.160461	25.032671	1.25	-1.249	1.25	-1.249	0.23360001	0.26180944	0.80245429	0.68404168	0.090894811	0.19754574	0.31595832	0.10665093	188.3488	160.55548	21.334461	46.367134	74.160461	25.032671	0.23360001	0.26180944	13.432098	6.8052931	4	8.8478317	4.3527679	2.4986548	2.2654445	36.005516	14.076484	6.8280811	2	0	0	2	14	0	0	0	0	180.51906	14.708499	27.133842	3.3118	0	7.7454643	23.862217	25.385227	6.37115	0	0	179.61742	17.643185	0	6.8390799	23.862217	0	25.385227	6.37115	3.185575	176.43184	25.388649	0	37.299999	0.69877702	234.71594	320.93069	3.9330001	4.3253121	-118.1839	-696.62054	-17.66897	-9.4061899	9.4061899	-0.48851001	57.993793	3.451097	0.13941671	35.88504	0.018329434	-3.9585509	0.4737452	2.9168274	0.1425297	15.248754	35.745621	4.1467447	-118.40405	-692.23468	-21.097561	-9.27635	9.27635	-0.51793998	0.65415251	2332.0183	3.2247128	4.1753702	-110.50697	-683.72729	-21.026979	-9.5077295	9.5077295	-0.58603001	445.05157	237.22514	207.82643	372.25012	72.801453	296.53143	259.57523	29.398705	36.956207	0.53302842	0.46697158	0.83642018	0.16357982	0.66628551	0.58324748	255.03685	0.98440164	0.12182862	3.2632813	1.1713365	1.1390144	227.8125
0	Clc1ccc(cc1)c1[nH0]c(sc1)C(C#N)=Cc1sccc1	170.5	12	0.5	1	6	3.347429	8.4671841	1006	27	16	30	50.677391	1.6892464	9	4	0.125	16	32	1	5	0.15625	14	1	13.173963	8.6961527	8.2694597	4.3927345	0	328.84698	21	0	16	1	0	0	2	0	0	2	23	14.656489	10.53517	10.258351	6.3409014	0	0.48250595	5.523562	108	1.4830868	1.1788267	-1.1788267	0.15255879	0.21914791	17.460745	43.031178	20.299505	39.521236	0	0	0	38.973251	97.017128	14.230966	17.742489	0	5.6825762	0	0.98066884	0.5907163	0.019331181	0.019331181	0.40928373	0	288.27649	173.64641	5.6825762	5.6825762	120.31267	0	1.177	-1.179	1.177	-1.179	0.15293118	0.21882951	0.98066884	0.5832032	0.019331181	0.019331181	0.4167968	0	288.27649	171.43787	5.6825762	5.6825762	122.5212	0	0.15293118	0.21882951	15.879017	7.5130072	4.0500002	12.728726	5.9511862	3.1788225	3.6071916	44.341137	16.798862	9.2193985	2	0	0	0	17	23.425066	0	0	0	248.75269	15.375164	0	5.6154842	0	16.78553	0	47.661102	2.2879751	0	0	150.11963	17.643185	101.70402	9.0703001	0	47.844887	0	18.889721	12.628504	137.49113	17.643185	101.70402	36.68	0.83689433	293.95908	392.93729	4.6059999	0.82144082	-145.09023	-877.21613	137.13341	-8.7723398	8.7723398	-1.25623	43.576656	7.9715242	-0.19521295	28.724155	0.013170213	-1.9480193	-0.12273296	3.399147	0.11913262	3.5913913	28.919369	1.3838747	-147.25833	-875.91522	122.00835	-9.0584202	9.0584202	-1.37288	0.23864333	6392.7822	4.4090805	1.4078683	-131.99847	-851.53912	148.04713	-9.0415096	9.0415096	-1.63726	550.62988	271.58051	273.47995	547.06293	3.5669503	319.65024	322.43286	1.8994595	2.7826238	0.49321789	0.49666747	0.99352205	0.006477945	0.58051741	0.58557099	316.44147	1.1362816	0.015543635	4.0867815	1.7314824	0.50951588	289.40625
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1CC(=O)c1ccccc1)CC(=O)c1ccccc1	170.5	14	0.5	1	7	3.5296979	9.5506086	2479	47	18	46	74.466576	1.6188387	16	8	0.16666667	18	48	4	8	0.16666667	26	0	15.686334	12.342417	8.9760399	7.3902812	0	404.37799	30	0	22	0	0	0	2	6	0	0	32	21.672998	14.518297	14.363081	10.232313	0	0.37005648	6	152	1.6735556	2.2312324	-2.2312324	0.12600155	0.13073826	43.298328	71.495605	0	16.917038	0	13.399102	0	12.254904	122.54904	0	0	0	94.995941	0	0.71087712	0.61294687	0.25338334	0.28912285	0.38705313	0.035739522	266.51492	229.79988	94.995941	108.39504	145.11008	13.399102	2.233	-2.23	2.233	-2.23	0.12583968	0.1309417	0.71087712	0.61294687	0.25338334	0.28912285	0.38705313	0.035739522	266.51492	229.79988	94.995941	108.39504	145.11008	13.399102	0.12583968	0.1309417	24.638672	11.743802	6.75	16.594267	7.7920847	4.4313478	4.3101311	56.400688	21.919312	10.867419	2	0	0	0	20	27.133842	0	0	0	238.20915	98.178238	0	4.3537402	0	25.546455	0	101.87002	60.466732	37.736813	0	211.71822	0	5.513495	10.87038	61.895664	0	101.87002	12.7423	5.513495	249.45502	11.375222	0	125.78	0.79806805	374.90994	506.69614	5.052	9.2106953	-232.65604	-1709.4045	22.783581	-10.15494	10.15494	-1.54577	87.299118	10.879673	-9.8097591	59.897991	0.10277811	-6.588707	3.0147805	6.5691967	3.2135868	6.8347001	69.707748	8.6201134	-233.12889	-1687.5863	51.605991	-9.8972502	9.8972502	-1.62296	1.9221015	9009.5195	4.7201638	9.3642111	-213.87961	-1675.1432	-4.7827401	-10.2409	10.2409	-1.6168	652.26239	300.93335	351.32901	475.3399	176.92247	671.98419	783.46368	50.39566	111.47952	0.46136856	0.53863144	0.72875565	0.27124432	1.030236	1.2011482	403.1658	1.1132702	0.056658391	4.6185436	1.9588118	1.099353	363.23438
0	O1C(C)=CC(C)=CC1c1ccccc1	170.5	7	0.42857143	0.75	4	2.656384	7.3133421	298	18	6	28	33.197254	1.1856161	14	3	0.10344828	6	29	2	3	0.10344828	21	0	8.52705	8.1188021	4.8385439	4.3987174	0	186.254	14	0	13	0	0	0	0	1	0	0	15	9.9662552	9.2591486	6.7540202	5.9375238	0	0.61744827	4.9068904	70	1.8997765	0.83647871	-0.83647871	0.12966466	0.40328166	25.592316	42.581608	4.9049287	0	0	0	0	66.422241	61.274521	0	0	0	0	2.503756	0.98768318	0.64050043	0.012316824	0.012316824	0.3594996	0	200.77562	130.20052	2.503756	2.503756	73.07885	0	0.838	-0.83700001	0.838	-0.83700001	0.12887828	0.40262842	0.98768318	0.64050043	0.012316824	0.012316824	0.3594996	0	200.77562	130.20052	2.503756	2.503756	73.07885	0	0.12887828	0.40262842	10.515555	4.6799998	2.75	7.7266798	3.3488326	1.9280434	1.8482398	33.017101	17.220898	5.8396707	0	0	0	0	12	0	0	0	0	182.35196	10.962276	0	3.7035	0	0	10.999887	0	3.185575	8.4290028	0	123.50229	6.4686494	66.652031	5.7893	10.999887	0	0	18.083227	0	123.50229	0	66.652031	9.2299995	0.65389884	203.27937	284.83609	3.3399999	0.81118989	-94.379692	-551.4834	8.0726099	-8.3836498	8.3836498	0.29438999	34.664917	6.5446887	-0.40811056	27.003891	0.001873651	-1.4558369	0.20337775	2.7920926	3.531935	-1.8810065	27.412003	0.70094293	-94.600319	-548.91132	1.65433	-8.5893297	8.5893297	0.047109999	0.33030048	1464.135	2.80374	0.68222725	-88.840111	-541.49139	4.5865998	-8.52001	8.52001	0.16092999	420.47693	264.89297	155.58395	414.95187	5.5250392	221.98032	130.22377	109.30902	91.756546	0.62998217	0.3700178	0.98686004	0.013139934	0.52792507	0.3097049	234.4814	0.90841758	0.17154269	2.6754761	1.6269242	1.1081209	205.03125
0	O=C1CC2(C)C(=CC=C3C(O)=C(CC=C)C(=O)C(O)=C32)C(C)=C1C	171	11	0.45454547	0.83333331	6	3.0459392	8.9140606	1147	52	0	44	59.337868	1.3485879	20	7	0.15217391	0	46	8	8	0.17391305	38	0	14.064295	12.353372	7.8933024	7.0378404	0	324.37601	24	0	20	0	0	0	0	4	0	0	26	17.809036	13.809036	11.235106	8.925704	0	0.43739632	5.7004399	134	1.9542836	1.7973818	-1.7973818	0.12099181	0.19964088	70.776947	29.78545	8.458519	8.458519	29.106865	0	0	52.822289	55.51239	22.301268	0	0	27.133842	15.535081	0.77562433	0.54176193	0.13338575	0.22437564	0.45823804	0.090989895	248.11539	173.30487	42.668922	71.775787	146.5863	29.106865	1.798	-1.7970001	1.798	-1.7970001	0.12068965	0.19977741	0.77562433	0.54176193	0.13338575	0.22437564	0.45823804	0.090989895	248.11539	173.30487	42.668922	71.775787	146.5863	29.106865	0.12068965	0.19977741	18.781065	6.6222486	2.7315238	14.031412	4.8799272	1.9929874	2.8530111	51.743858	23.78014	9.0184221	4	0	0	3	16	13.566921	0	0	0	209.92751	33.834076	40.700764	3.9512999	0	11.375222	47.724434	50.770454	0	29.600306	0	52.929554	37.736813	132.07884	9.1401596	47.724434	0	50.770454	29.600306	0	90.666367	11.375222	132.07884	74.599998	0.72929007	319.89117	444.78323	2.915	5.8698001	-178.47186	-1326.2384	-76.146927	-8.6402702	8.6402702	-1.7987	66.473259	10.288541	-0.35455909	52.137505	0.11200503	-11.251082	0.14273283	7.7492394	0.62297505	-3.9567659	52.492065	5.1903882	-178.93602	-1312.0459	-70.020149	-8.7510405	8.7510405	-1.6658601	0.86992407	4430.1855	3.6956139	5.5265479	-166.99216	-1306.2173	-87.217819	-8.7221498	8.7221498	-1.81815	546.27466	342.28485	203.98978	426.06076	120.21387	615.42816	366.56964	138.29509	248.85855	0.62658018	0.37341982	0.77993876	0.22006124	1.1265912	0.67103541	339.41205	1.03764	0.077776484	3.6839273	1.7025168	1.0273896	312.60938
0	c1cc2c3Cc(c1)cccc3c1cccc3cccc2c31	171	7	0.2857143	0.40000001	5	2.6822507	8.5496578	744	47	20	35	33.983273	0.9709506	14	0	0	23	39	0	0	0	16	0	11.63531	11.63531	7.4331746	7.4331746	0	266.34299	21	0	21	0	0	0	0	0	0	0	25	13.811191	13.811191	10.415816	10.415816	0	0.51002371	5.643856	124	1.5510721	0.81781888	-0.81781888	0.076276623	0.074477449	8.5307722	51.184631	0	0	0	0	0	26.369631	147.05885	0	0	0	0	0	1	0.74386889	0	0	0.25613111	0	233.14388	173.42848	0	0	59.715405	0	0.81599998	-0.81699997	0.81599998	-0.81699997	0.075980395	0.074663401	1	0.74386889	0	0	0.25613111	0	233.14388	173.42848	0	0	59.715405	0	0.075980395	0.074663401	13.44	5.2739224	2.0663266	8.9132547	3.4184835	1.3158751	1.4509435	46.295101	15.304898	8.65975	0	0	0	0	21	0	0	0	0	223.17874	0	0	5.6125698	0	0	0	0	6.37115	18.868406	0	227.15601	0	0	9.0579996	0	0	0	6.37115	15.437786	230.58662	0	0	0	0.66851252	233.14388	398.41138	6.4709001	0.53533632	-124.81053	-913.91675	131.99088	-7.8115802	7.8115802	-1.16605	134.50336	14.798404	0.50507611	68.890648	0.76222003	0.2845633	-5.0428963	18.400734	0.017933147	36.694244	68.385574	0.35373577	-124.83987	-907.44336	128.3569	-7.84795	7.84795	-1.12029	0.057257	2570.4492	3.1065896	0.57690293	-117.10531	-899.38788	128.76711	-7.8972201	7.8972201	-1.31712	468.2392	235.39841	232.84079	468.2392	0	192.0851	190.23093	2.5576198	1.8541771	0.50273108	0.49726889	1	0	0.41022858	0.40626869	275.76782	0.95801449	0.047031645	2.8455043	2.112045	0.61709827	278.01562
0	BrCC1(OCCO1)C1CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC21C	171	14	0.5	1	7	3.5297747	9.5103149	2328	61	0	67	89.581795	1.3370417	37	7	0.098591551	0	71	2	7	0.098591551	69	0	20.33923	16.742277	13.150273	10.131994	1	481.47098	30	1	25	0	0	0	0	4	0	0	34	21.148054	17.026733	14.3221	10.514039	0	0.38632196	6.0874629	176	1.351339	2.0273817	-2.0273817	0.12790133	0.17030373	150.97464	69.144814	0	1.1085443	0	14.708499	0	69.610504	95.583649	0	0	0	13.566921	7.5112681	0.91523939	0.44118533	0.04992361	0.084760629	0.5588147	0.034837022	386.42215	186.27234	21.07819	35.78669	235.93649	14.708499	2.027	-2.029	2.027	-2.029	0.12777504	0.1700345	0.91523939	0.44118533	0.04992361	0.084760629	0.5588147	0.034837022	386.42215	186.27234	21.07819	35.78669	235.93649	14.708499	0.12777504	0.1700345	21.82526	7.7969823	3.3074999	22.318813	7.9795771	3.3868399	5.9364896	74.929344	48.44466	12.020413	3	0	0	0	25	18.574432	0	0	0	354.70554	17.212255	0	5.6350999	0	7.7454643	63.330528	60.590454	17.643185	3.185575	0	17.643185	150.94725	145.93214	11.9176	56.861881	0	17.643185	9.6542244	0	168.59042	68.335915	145.93214	44.759998	0.78749716	422.20883	611.39398	5.4679999	6.8835878	-231.85213	-2119.3679	-173.66769	-9.4248304	9.4248304	0.68296999	286.09003	154.08275	-2.3464906	81.150269	0.14518788	-7.0792866	-1.0127214	32.227207	2.3558931	19.534193	83.489388	6.0360079	-232.29112	-2081.7302	-120.53357	-9.8034496	9.8034496	0.41920999	1.1084388	11071.417	4.7953086	5.6338639	-219.52226	-2098.4009	-175.30914	-9.6049204	9.6049204	-0.18368	673.44177	484.81689	188.62489	604.38641	69.055359	982.72388	382.71991	296.19202	600.00397	0.71990913	0.28009087	0.89745903	0.10254095	1.4592558	0.56830436	459.26028	1.0766647	0.086651064	4.2892365	1.5170606	1.2626034	447.1875
0	Clc1ccc(cc1)c1[nH0][nH0]c(c2c1[nH0]oc2C)c1ccccc1	171	12	0.5	1	6	3.2347529	8.7592163	1143	38	21	35	56.691818	1.6197662	12	3	0.078947365	22	38	0	3	0.078947365	16	0	13.079935	10.196153	7.5565162	5.7320509	0	321.767	23	0	18	1	0	0	3	1	0	0	26	15.811191	11.982763	11.237184	8.0268402	0	0.46357921	5.7004399	126	1.474697	1.2917897	-1.2917897	0.11154532	0.27760744	21.732985	40.597015	28.557173	0	0	0	0	43.257484	126.25153	18.842079	0	0	0	5.9023595	0.9793002	0.68125492	0.02069982	0.02069982	0.31874508	0	279.23828	194.25346	5.9023595	5.9023595	90.887169	0	1.29	-1.2920001	1.29	-1.2920001	0.11162791	0.27786377	0.9793002	0.68125492	0.02069982	0.02069982	0.31874508	0	279.23828	194.25346	5.9023595	5.9023595	90.887169	0	0.11162791	0.27786377	16.467455	7.0869246	3.2544379	11.64661	4.9263716	2.232712	2.4945881	45.963516	16.774485	9.1198568	3	0	0	0	15	29.727341	0	0	0	212.41222	34.459534	0	4.9399199	0	52.922611	0	0	5.4488211	9.7341213	0	178.89101	0	72.474655	9.0558004	9.7341213	52.922611	0	5.4488211	20.102352	158.78867	0	72.474655	51.810001	0.78526503	285.14062	409.75592	5.4755301	5.0020056	-163.89952	-1082.324	147.10899	-9.00844	9.00844	-1.6240799	78.667511	22.905897	-0.61703742	41.565041	0.020029122	-3.1574702	-4.6039109	9.9047241	0.18604018	8.8757296	42.182079	5.3951569	-163.28508	-1075.7611	95.865303	-9.2003002	9.2003002	-1.6425	0.66996968	5761.8013	4.231637	4.8700767	-147.85687	-1056.1755	132.98511	-9.02244	9.02244	-1.7084	545.89105	253.17323	292.71783	529.25836	16.632685	326.59348	378.19144	39.544609	51.59798	0.46377978	0.53622025	0.96953112	0.030468874	0.5982759	0.69279653	321.45526	1.0895814	0.045022514	3.9084349	1.6346231	0.82931161	295.3125
0	FC(F)(F)C=1[nH0]2[nH0]c(N)c(N=Nc3cccc(c3)C(F)(F)F)c2N=C(C)C=1	171	12	0.5	1	6	3.470309	9.2135172	1889	44	11	37	69.907585	1.8893942	10	6	0.15384616	11	39	3	7	0.17948718	25	0	13.467957	8.3867512	7.2865338	3.8987174	0	388.27499	27	0	15	0	6	0	6	0	0	0	29	19.982763	9.5769854	12.464364	5.2708569	0	0.40063059	5.8579812	148	1.6222708	2.3532474	-2.3532474	0.1845932	0.12044789	19.495708	30.235022	23.937576	29.080677	0	0	18.091003	67.767296	12.254904	18.842079	80.872856	5.6825762	6.6511192	0	0.90276879	0.61381972	0.039416008	0.097231217	0.38618028	0.057815209	282.48611	192.07083	12.333695	30.4247	120.83999	18.091003	2.3510001	-2.3510001	2.3510001	-2.3510001	0.18460229	0.12037431	0.90276879	0.61381972	0.039416008	0.097231217	0.38618028	0.057815209	282.48611	192.07083	12.333695	30.4247	120.83999	18.091003	0.18460229	0.12037431	21.702734	8.0246916	4.9507437	15.561313	5.6742806	3.4645314	3.2703428	43.00993	22.110069	8.1378326	4	0	0	1	15	33.945694	0	0	17.742489	200.20229	49.179329	0	5.7202001	32.897186	28.955841	0	0	3.185575	50.111546	7.7595162	90.972672	0	133.25603	8.5473404	0	158.3118	15.519032	3.185575	12.926083	121.11311	2.7567475	33.326015	80.919998	0.9642992	312.91083	402.6499	3.9365201	4.8713264	-269.20563	-1603.4358	-128.87585	-8.82481	8.82481	-1.5316401	54.432529	10.507134	3.2531195	35.894806	0.023468852	-1.4209729	-0.93172282	3.5812724	0.81239659	5.3575726	32.641685	5.8877625	-267.87799	-1606.4503	-168.16391	-9.37568	9.37568	-1.71533	0.77210861	8630.7412	4.7147031	4.7781353	-240.47423	-1547.5831	-171.78276	-8.9741497	8.9741497	-1.69337	574.87482	240.22026	334.65457	548.39209	26.482727	564.75787	786.77289	94.434303	222.01505	0.41786534	0.58213466	0.95393306	0.046066944	0.98240143	1.3685986	336.53262	1.3338486	0.019613437	4.1120028	2.0130258	0.57587773	291.09375
0	OC1C(C2CCC1(C)C2(C)C)C(c1ccccc1)c1ccccc1	171	8	0.5	1	4	2.8972647	8.9342365	1146	45	12	52	57.775002	1.1110578	28	7	0.12727273	12	55	0	7	0.12727273	43	0	14.944331	14.497117	9.246068	8.9878693	0	320.47598	24	0	23	0	0	0	0	1	0	0	27	16.949383	15.949383	11.466162	10.888812	0	0.44886449	5.7548876	138	1.6571542	1.3932588	-1.3932588	0.15059139	0.28057739	68.246178	51.824173	0	0	10.324173	0	0	21.819706	178.79207	0	0	0	0	7.7675405	0.9465965	0.6150986	0.022928394	0.053403512	0.3849014	0.030475117	320.68213	208.37932	7.7675405	18.091713	130.39453	10.324173	1.399	-1.392	1.399	-1.392	0.15010722	0.28089079	0.9465965	0.6150986	0.022928394	0.053403512	0.3849014	0.030475117	320.68213	208.37932	7.7675405	18.091713	130.39453	10.324173	0.15010722	0.28089079	17.415638	6.3106575	2.5608466	14.149624	5.0779448	2.0463359	2.9937921	59.952206	30.609797	9.9302969	1	0	0	1	23	0	0	0	0	297.4285	0	13.566921	5.2516999	25.385227	0	6.4686494	0	15.192742	0	4.4107962	176.43184	37.736813	99.978043	9.8835802	0	25.385227	8.8215923	17.250595	0	214.16866	0	99.978043	20.23	0.64966422	338.77383	493.29483	5.8769999	1.4881229	-158.2836	-1360.3062	2.9816899	-9.3026505	9.3026505	0.33344001	316.22195	188.17096	0.36604437	78.649147	0.27805635	-0.22104895	1.7589034	36.576923	0.12259067	12.161353	78.008423	2.1058674	-158.22986	-1354.9415	234.39244	-7.3077102	7.3077102	-0.1066	0.29718387	3735.1133	3.4139264	1.222056	-149.58647	-1342.3436	9.4790297	-9.4834404	9.4834404	0.14569999	567.1665	365.0033	202.16322	540.79272	26.373789	510.63959	281.41122	162.84006	229.22838	0.64355576	0.35644424	0.95349902	0.046500962	0.90033454	0.49617037	367.78198	0.9043414	0.25541636	2.8007007	2.0956182	1.4154387	354.375
0	FC(F)(F)C=1N=C2C=CC=CC2=NC(=O)C=1NNc1cccc2ccccc12	171	12	0.5	1	6	3.3803892	9.3451014	1960	50	10	41	72.360466	1.7648895	13	4	0.090909094	11	44	6	4	0.090909094	27	0	14.287422	10.850853	8.3142157	5.8987174	1	382.345	28	0	20	0	3	0	4	1	0	0	31	19.725405	12.896976	13.431671	8.4048319	0	0.39893496	5.9541965	152	1.4579473	2.2267399	-2.2267399	0.19577941	0.11858324	8.9080906	60.318348	23.937576	6.6995511	0	12.949531	9.0455017	38.973251	98.03923	0	35.725906	19.115862	13.566921	0	0.83293247	0.6276623	0.099861905	0.1670675	0.3723377	0.0672056	272.60196	205.42117	32.682781	54.677814	121.8586	21.995033	2.227	-2.2249999	2.227	-2.2249999	0.19577907	0.11865169	0.83293247	0.6276623	0.099861905	0.1670675	0.3723377	0.0672056	272.60196	205.42117	32.682781	54.677814	121.8586	21.995033	0.19577907	0.11865169	21.240376	9.0133333	4.8549266	14.389109	6.0100245	3.2008393	3.088532	50.74131	21.418692	9.7803316	3	0	0	2	17	24.932074	0	0	18.842079	223.08192	46.447289	0	4.0784001	17.888229	36.420025	23.862217	0	0	39.084553	0	199.22096	0	47.637089	10.19444	23.862217	78.451401	25.647745	5.513495	25.790905	194.07503	10.772279	0	65.849998	0.82946593	327.27979	460.95325	4.1017599	3.2072988	-231.52605	-1605.1959	3.7011099	-8.6409998	8.6409998	-1.67404	101.53967	17.350843	4.8916202	59.730377	0.29855546	-4.1970077	0.99437195	5.6593299	1.4017003	17.506187	54.838757	2.0885155	-230.94966	-1599.3884	-14.78563	-8.5719995	8.5719995	-1.83215	0.45667887	6225.4033	4.0351162	2.9233081	-209.45731	-1560.4817	-25.19339	-8.6732702	8.6732702	-1.92936	594.22015	257.39941	336.82071	532.2345	61.985661	573.22852	749.42609	79.421288	176.19756	0.43317184	0.56682819	0.89568567	0.1043143	0.9646737	1.2611927	353.79626	1.1634136	0.11824577	3.8645842	1.8094147	1.32891	328.64062
0	FC(F)(F)C1=NN(c2ccccc2)C(=O)C1C(O)c1ccc(N(C)C)cc1	171	13	0.46153846	0.85714287	7	3.4125624	9.2329159	1800	45	12	45	79.85434	1.7745409	18	8	0.17021276	12	47	2	8	0.17021276	33	0	14.681849	11.350853	8.1995335	5.1814094	1	377.366	27	0	19	0	3	0	3	2	0	0	29	19.76722	12.905413	12.697396	7.0714984	0	0.40063059	5.8579812	144	1.7236195	2.2766302	-2.2766302	0.19014157	0.16956556	36.557255	54.258339	0	6.6995511	10.324173	12.949531	9.0455017	97.705536	61.274521	0	45.146946	0	13.566921	7.7675405	0.84898877	0.63457394	0.060047038	0.15101126	0.36542606	0.09096422	301.64215	225.46146	21.334461	53.653667	129.83435	32.319206	2.273	-2.277	2.273	-2.277	0.19049715	0.1695213	0.84898877	0.63457394	0.060047038	0.15101126	0.36542606	0.09096422	301.64215	225.46146	21.334461	53.653667	129.83435	32.319206	0.19049715	0.1695213	21.702734	8.7885342	4.7755103	16.421705	6.5735154	3.5412931	3.9980865	52.017273	28.204725	9.5271435	3	0	0	1	18	22.987961	0	0	0	267.72238	33.048183	13.566921	3.4628	31.511332	15.775047	23.862217	0	7.5963712	82.457382	0	158.78867	6.4686494	50.393833	9.6747799	23.862217	86.928574	18.296417	9.6542244	5.513495	158.78867	8.0155315	65.794373	56.139999	0.81236893	355.29581	464.52539	3.2537601	3.9724224	-233.96014	-1634.7792	-104.79683	-8.2152395	8.2152395	-0.56217998	84.15789	19.426432	-1.2693133	48.908249	0.012447806	-4.751008	0.55645955	4.833446	1.2012759	10.42086	50.177563	5.2399864	-233.58522	-1617.0916	-127.22565	-8.68396	8.68396	-0.58556002	0.35394171	6366.3638	4.1073747	2.4142601	-213.45874	-1592.2278	-136.8423	-8.4827404	8.4827404	-0.96235001	598.15851	308.48975	289.66876	547.27899	50.879517	701.1972	659.57574	18.820992	41.621441	0.51573247	0.48426756	0.91493976	0.085060261	1.1722598	1.1026772	367.31888	1.1294156	0.07194306	3.8450661	2.2561529	1.0313314	334.125
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc(C)cc1)c1ccc(OC)cc1	171	14	0.5	1	7	3.4621828	9.6531696	2540	53	23	50	79.833443	1.596669	19	8	0.1509434	23	53	1	8	0.1509434	29	0	17.718754	14.005553	10.954965	7.3034182	0	433.48398	31	0	24	0	0	0	1	5	0	1	34	22.009861	16.38854	14.913052	10.3265	0	0.36875206	6.0874629	166	1.5402009	2.6753607	-2.6753607	0.12605467	0.17426343	66.720703	76.704697	0	0	8.458519	19.342672	4.1846013	67.767296	105.39093	0	0	0	13.566921	40.422638	0.78642792	0.56425965	0.1341159	0.21357207	0.43574035	0.079456165	316.58362	227.14778	53.989559	85.975349	175.41119	31.985792	2.675	-2.675	2.675	-2.675	0.1259813	0.1742056	0.78642792	0.56425965	0.1341159	0.21357207	0.43574035	0.079456165	316.58362	227.14778	53.989559	85.975349	175.41119	31.985792	0.1259813	0.1742056	24.134949	10.508121	5.2394743	17.910656	7.7150092	3.8166749	4.4574475	62.919067	32.036934	12.005201	4	0	0	0	20	56.468704	0	0	0	285.57214	46.994022	0	4.7224202	10.999887	73.455894	6.8792672	0	32.990112	48.219456	0	237.99579	0	38.569443	11.49963	81.768028	30.596485	3.1014678	14.371325	8.6343956	229.36139	5.6876111	75.589149	86.470001	0.78033698	402.55896	555.50873	4.652	5.7479763	-231.22699	-1847.6888	-0.37924001	-9.31464	9.31464	-0.94024998	76.543823	16.523487	-5.4486928	51.118229	0.075934224	-13.466932	-0.41593295	5.006083	0.56909937	4.2360201	56.566921	6.4722476	-233.01941	-1821.828	93.522919	-9.1950302	9.1950302	-1.38103	2.2215223	8189.3169	4.3464761	5.4729891	-214.54851	-1804.6472	-10.47065	-9.3081703	9.3081703	-1.01709	684.79761	405.85846	278.93918	592.05518	92.742447	1085.6714	746.16229	126.9193	339.50912	0.59266919	0.40733081	0.86456954	0.13543044	1.5853901	1.0896099	433.28622	1.0815974	0.081753701	4.4341412	2.2220395	1.2678365	400.78125
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1	171	14	0.5	1	7	3.5136805	9.7423334	2791	55	23	48	82.526497	1.7193021	16	7	0.13725491	23	51	2	7	0.13725491	26	0	17.574215	13.005553	10.931347	7.3034182	0	448.45499	32	0	23	0	0	0	2	6	0	1	35	22.880104	15.38854	15.28573	10.3265	0	0.3597711	6.129283	172	1.5340713	2.7741406	-2.7741406	0.12156619	0.16805837	66.232857	59.47805	0	0	8.458519	26.042223	4.1846013	43.257484	105.39093	0	0	0	47.497971	37.918884	0.6885466	0.58742249	0.21436663	0.3114534	0.41257748	0.09708678	274.35931	234.06526	85.416855	124.1022	164.39626	38.685345	2.7739999	-2.773	2.7739999	-2.773	0.12148522	0.16804904	0.6885466	0.58742249	0.21436663	0.3114534	0.41257748	0.09708678	274.35931	234.06526	85.416855	124.1022	164.39626	38.685345	0.12148522	0.16804904	25.103674	10.726644	5.4820414	18.150253	7.6682034	3.8877523	4.3493695	61.060688	28.097313	11.885428	4	0	0	0	20	56.468704	0	0	0	253.94174	76.662346	0	4.6220198	0	80.541512	6.8792672	50.935009	32.990112	12.835588	0	237.99579	0	36.082764	11.50987	88.853638	19.596598	54.036476	9.1278973	11.391144	229.36139	5.6876111	40.20528	123.06	0.82388091	398.46152	544.32019	4.631	4.7436452	-246.61327	-1938.9624	47.534061	-9.7939796	9.7939796	-1.9128799	76.321075	13.006299	-4.3938808	51.856476	0.10413288	-14.83709	0.0980995	5.5904431	1.1180451	5.665626	56.250359	5.3959613	-248.40652	-1914.334	155.18173	-9.6789198	9.6789198	-2.14905	1.4729408	8894.6318	4.4535317	4.5160685	-227.05348	-1892.6359	22.340269	-9.7760201	9.7760201	-1.9371001	654.34027	342.38495	311.95535	480.61145	173.72884	949.77582	865.05219	30.429607	84.723686	0.52325213	0.47674787	0.73449773	0.26550227	1.4515014	1.3220218	425.05472	1.1529332	0.09702222	4.4902925	1.6485876	1.3986539	388.96875
0	O=[N+]([O-])c1cc(NC(=O)C)c(C=Cc2ccccc2)c([N+](=O)[O-])c1C=Cc1ccccc1	171	14	0.5	1	7	3.5086069	9.754323	2854	49	18	51	82.179443	1.6113616	19	9	0.16981132	18	53	5	11	0.20754717	30	0	17.095922	13.660254	9.6017189	7.7200847	0	429.43198	32	0	24	0	0	0	3	5	0	0	34	23.087212	16.225405	15.363081	10.993167	0	0.35236704	6.0874629	160	1.7666318	2.4623876	-2.4623876	0.11928105	0.13217892	43.79874	80.944946	2.2085397	8.6190128	12.949531	13.399102	0	28.926888	147.05885	0	0	0	81.429016	0.13689101	0.74273688	0.61399078	0.19444922	0.25726309	0.38600922	0.062813878	311.55698	257.55164	81.56591	107.91454	161.91988	26.348633	2.461	-2.4630001	2.461	-2.4630001	0.11946363	0.1319529	0.74273688	0.61399078	0.19444922	0.25726309	0.38600922	0.062813878	311.55698	257.55164	81.56591	107.91454	161.91988	26.348633	0.11946363	0.1319529	26.602076	13.185255	7.7586207	17.969433	8.7839441	5.1183519	4.9325781	62.219067	24.900932	11.930841	1	0	0	1	22	13.566921	0	0	5.6825762	283.42609	100.91028	0	5.8021998	0	37.440765	23.862217	101.87002	12.7423	0	0	194.07503	70.572739	41.596256	12.47945	38.033447	0	101.87002	12.7423	26.280993	194.07503	75.83152	33.326015	120.74	0.76840794	419.47153	558.85938	6.3039999	1.7745687	-240.59766	-1882.7522	89.828522	-9.5054398	9.5054398	-1.45015	116.13988	17.569881	-9.0515003	57.065285	0.10027955	-5.5193162	1.8772653	5.9469218	0.55963331	33.580254	66.116783	2.1960104	-241.05989	-1866.4576	107.88723	-9.3778296	9.3778296	-1.61949	0.64640808	9122.5723	4.6090503	1.7893876	-220.44058	-1847.4716	54.481392	-9.6651001	9.6651001	-1.53759	711.13824	362.7121	348.42615	525.35052	185.78772	892.63446	858.17358	14.285946	34.460861	0.5100444	0.48995557	0.73874599	0.26125401	1.2552193	1.2067606	445.17285	1.0748816	0.035482187	4.2061238	2.7326758	0.79229563	399.51562
0	O=C(N)C=1=Nc2ccccc2C=1C	171	6	0.33333334	0.5	4	2.4212151	7.1137657	226	19	0	22	34.358891	1.5617677	9	3	0.13043478	0	23	5	3	0.13043478	18	0	7.2422132	5.809401	4.0173631	3.0773504	0	173.19499	13	0	10	0	0	0	2	1	0	0	14	9.4222851	6.7151785	6.1983771	4.22718	0	0.64772749	4.8073549	68	2.0736277	1.1708378	-1.1708378	0.21656832	0.31385604	15.004698	23.761095	0	23.937576	0	12.949531	0	33.211121	36.764713	0	0	0	19.249496	6.6511192	0.7735073	0.55895072	0.15099816	0.2264927	0.44104931	0.07549455	132.6792	95.87645	25.900616	38.850147	75.652901	12.949531	1.061	-1.064	1.061	-1.064	0.2799246	0.33740601	0.7735073	0.54607511	0.15099816	0.2264927	0.45392489	0.07549455	132.6792	93.667908	25.900616	38.850147	77.861443	12.949531	0.2799246	0.33740601	9.5510206	3.6300001	1.6460905	6.45082	2.3618262	1.037202	1.1719781	26.603136	11.456863	4.9252243	2	0	0	1	8	19.249496	0	0	17.742489	103.75906	19.649082	0	0.90078998	32.897186	8.0155315	23.862217	3.9819686	0	23.156679	0	70.572739	0	33.326015	5.0852399	23.862217	16.78553	3.9819686	6.37115	32.897186	70.572739	8.0155315	33.326015	55.450001	0.73686892	171.52934	235.04181	0.36199999	2.3860908	-92.647278	-479.56268	45.179619	-9.3158998	8.4723701	-5.3694	48.539757	27.11175	0.7718448	19.325401	0.028303968	-1.6285933	-1.5865045	2.8414147	0.37190717	0.8193934	18.553556	3.4110844	-92.830734	-478.90579	29.583401	-9.30972	8.6419497	-5.5363998	0.44069403	1156.3236	2.5838783	2.977757	-84.129219	-465.48114	34.10825	-9.50984	8.6430502	-5.5482302	364.884	219.89339	144.99062	304.67047	60.213531	257.93494	169.63901	74.902779	88.295937	0.6026392	0.39736083	0.834979	0.16502103	0.70689577	0.46491218	192.25925	0.99644732	0.011606397	2.4908502	1.6907569	0.26834676	173.8125
0	O=[N+]([O-])c1ccc(NN=CC(C)=CC=C)c([N+](=O)[O-])c1	171	12	0.5	1	6	3.3490233	8.3273153	916	27	6	32	57.960899	1.8112781	12	7	0.21875	6	32	5	10	0.3125	21	0	10.645843	7.1712084	5.4662819	3.5569658	0	276.25198	20	0	12	0	0	0	4	4	0	0	20	15.120955	8.552042	9.4515963	5.0672803	0	0.4689956	5.321928	92	2.4095876	1.7361386	-1.7361386	0.17095229	0.14879416	41.796978	54.434059	6.6995511	8.6190128	0	13.399102	0	33.211121	46.811077	0	3.8753545	9.4210396	67.862099	0	0.68307263	0.56331396	0.27009857	0.31692737	0.43668601	0.046828821	195.44716	161.18069	77.283134	90.682236	124.94871	13.399102	1.735	-1.735	1.735	-1.735	0.17118156	0.14870317	0.68307263	0.56331396	0.27009857	0.31692737	0.43668601	0.046828821	195.44716	161.18069	77.283134	90.682236	124.94871	13.399102	0.17118156	0.14870317	18.049999	9.1065092	6.1199999	12.384438	6.1121593	4.0417585	3.7847826	36.729515	16.290483	7.057333	1	0	0	1	11	9.4210396	0	0	9.4210396	168.42349	87.960747	0	3.033	0	32.05946	17.214357	101.87002	0	19.848583	0	88.215919	0	73.697052	7.5819502	14.171232	16.663008	101.87002	3.185575	26.158472	88.215919	0	82.641167	116.03	0.82126772	286.12939	336.37265	3.398	7.9948525	-164.87724	-958.90552	100.8751	-9.0604801	9.0604801	-1.6866699	57.293983	12.867665	-9.2843618	36.248737	0.000985324	-7.993103	1.8046558	3.4930546	2.3839262	2.8788834	45.5331	7.6462283	-165.27878	-954.64246	119.00217	-9.6770296	9.6770296	-1.54287	1.0746291	4426.5957	4.0029688	7.6941075	-148.40688	-934.21307	70.979889	-9.1236	9.1236	-1.7314399	508.901	243.58678	265.31421	340.16455	168.73643	422.62308	460.32016	21.72743	37.69709	0.4786526	0.5213474	0.66842973	0.33157027	0.83046228	0.90453774	286.75006	1.1155359	0.003554339	3.7555914	1.9344085	0.2239019	247.64062
0	O=[N+]([O-])c1oc(cc1)C(=O)NN	171	7	0.42857143	0.75	4	2.5974898	6.8436112	204	14	5	17	33.512699	1.9713353	5	4	0.23529412	5	17	2	4	0.23529412	10	0	5.8122578	2.6547005	2.9004862	1.1606836	1	171.112	12	0	5	0	0	0	3	4	0	0	12	9.1378279	3.1462643	5.6470656	1.6498299	0	0.65002245	4.5849624	56	2.3781307	1.7911333	-1.7911333	0.24800774	0.199108	12.254904	20.785675	17.238026	8.6190128	0	0	34.357582	4.0280342	0	0	0	10.389583	19.946032	33.931049	0.38951218	0.42274678	0.39781308	0.61048782	0.57725322	0.21267474	62.925652	68.294693	64.266663	98.624245	93.255203	34.357582	1.7920001	-1.7920001	1.7920001	-1.7920001	0.24776785	0.19921875	0.38951218	0.42274678	0.39781308	0.61048782	0.57725322	0.21267474	62.925652	68.294693	64.266663	98.624245	93.255203	34.357582	0.24776785	0.19921875	10.083333	4.296875	2.4930749	6.9287496	2.8393877	1.5970788	1.6394506	18.641966	8.2760353	3.6645269	2	0	0	2	3	13.566921	0	0	9.4210396	35.645023	70.792389	21.480953	-0.2087	50.662895	12.344399	0	50.935009	29.311037	9.5073462	0	35.286369	0	5.0199933	3.7016001	40.455177	0	68.823235	5.4488211	37.794659	35.286369	5.2587838	0	114.08	0.97095209	161.5499	176.23114	-0.70300001	2.7525082	-112.99506	-492.22394	7.5690398	-10.68993	10.68993	-1.72422	16.935141	5.144876	3.7044597	10.776516	0.0000262	-18.168818	0.24929678	0.7640599	0.3985039	0.00036583	7.0720563	2.9390891	-113.38449	-491.93048	-2.9499099	-10.71556	10.71556	-1.80791	2.0403223	1192.8618	2.6403096	2.8779767	-100.86138	-474.5365	-18.44055	-10.34648	10.34648	-1.6993999	336.95612	186.40222	150.55391	155.41006	181.54607	334.03278	269.7926	35.848301	64.240158	0.55319434	0.44680569	0.46121752	0.53878248	0.99132425	0.80067581	166.8851	1.2835405	0.012542033	2.4747717	1.3397769	0.27715272	133.3125
0	Brc1cc(Br)c(N=Nc2sc([nH0]c2C)C(C#N)=Cc2ccc(F)cc2)c(Br)c1	171	16	0.5	1	8	3.7151582	9.3016243	2288	42	17	38	72.736458	1.9141172	10	6	0.15000001	17	40	2	8	0.2	20	1	19.824898	10.541451	10.981121	5.3034182	0	585.09302	28	3	19	0	1	0	4	0	0	1	30	20.258783	12.430357	13.367413	7.4014149	0	0.38983503	5.9068904	144	1.4764547	1.4101979	-1.4101979	0.14515416	0.18530868	28.228394	47.441406	36.019901	0	19.760618	0	0	169.48044	68.134659	9.4210396	27.163528	11.908636	5.6825762	0	0.91174811	0.68941981	0.04156309	0.088251874	0.31058016	0.046688788	385.88937	291.79086	17.591211	37.35183	131.45032	19.760618	1.408	-1.411	1.408	-1.411	0.14559659	0.18497519	0.91174811	0.68941981	0.04156309	0.088251874	0.31058016	0.046688788	385.88937	291.79086	17.591211	37.35183	131.45032	19.760618	0.14559659	0.18497519	22.68	10.346939	6.016376	21.288692	9.688612	5.6238523	7.3663526	57.114929	21.58507	12.12579	4	0	0	0	20	42.267143	0	0	0	343.10577	30.750328	0	8.8489037	0	16.78553	0	47.661102	6.8718963	33.326015	0	127.33101	17.643185	221.11241	12.3272	0	96.131012	0	23.473642	25.158228	105.85911	17.643185	202.46599	61.400002	1.091423	423.24118	536.08264	7.6560001	1.680455	-222.60593	-1416.3	156.85217	-9.3519402	9.3519402	-1.66166	61.033676	6.2879491	-0.54722798	41.242779	0.019408416	-4.1409721	-0.13025145	4.5403824	0.10847823	9.0734091	41.790009	2.499383	-223.1781	-1415.285	118.18516	-9.5889597	9.5889597	-1.74663	0.69507122	17892.211	5.5299292	3.1313751	-205.37193	-1384.5967	168.67802	-9.6553497	9.6553497	-1.85894	716.88446	261.97534	454.90912	638.47668	78.407806	368.8613	641.87677	192.93378	273.01547	0.36543593	0.63456404	0.89062697	0.109373	0.51453382	0.89536989	437.77631	1.4224483	0.039873894	5.2003832	1.4280884	1.0384358	411.32812
0	O=C1Nc2c(C)cccc2C(O)=C1C=C1C(=O)N(N=C1C)c1ccccc1	171	13	0.46153846	0.85714287	7	3.4431598	9.2196598	1817	48	12	44	68.979683	1.5677201	17	5	0.10638298	12	47	5	6	0.12765957	30	0	14.85429	12.196153	8.484726	6.4820509	0	359.38498	27	0	21	0	0	0	3	3	0	0	30	19.129028	14.137464	12.969234	8.9375238	0	0.41024774	5.9068904	148	1.4327102	2.1136515	-2.1136515	0.13285263	0.16957109	27.800856	71.362724	0	8.6190128	10.324173	25.899061	0	76.468605	73.529427	0	9.4210396	0	27.133842	7.9044313	0.78945565	0.5745303	0.10352167	0.21054435	0.42546973	0.10702267	267.20166	194.45734	35.038273	71.261505	144.00583	36.223236	2.1129999	-2.1140001	2.1129999	-2.1140001	0.13298628	0.16934721	0.78945565	0.5745303	0.10352167	0.21054435	0.42546973	0.10702267	267.20166	194.45734	35.038273	71.261505	144.00583	36.223236	0.13298628	0.16934721	20.280001	8.3935947	3.8959417	13.836246	5.6348677	2.5841334	2.8876081	54.00148	23.140518	10.096987	4	0	0	2	15	36.554882	0	0	5.6825762	209.92751	54.456234	13.566921	3.56532	3.0017917	31.285065	47.724434	25.385227	6.37115	23.034157	0	164.03209	0	72.165527	10.44775	47.724434	16.663008	28.387018	12.7423	28.767673	158.78867	13.274315	66.652031	82	0.75213379	338.46317	477.82059	3.3970001	7.1043911	-195.20027	-1445.0493	33.010849	-8.2787399	8.2787399	-1.07046	95.632866	26.093306	-2.1730154	51.49295	0.064753495	-6.8713336	0.78386968	5.3221993	1.9372678	11.875791	53.665966	6.7709026	-195.62971	-1435.218	-14.77834	-8.5160103	8.5160103	-1.13327	0.66366565	6265.3096	4.1753349	6.8967185	-178.47525	-1415.1171	-7.5952201	-8.4145498	8.4145498	-1.1722701	605.90625	353.97522	251.93102	508.19769	97.708542	747.94965	532.58215	102.0442	215.36748	0.58420789	0.41579208	0.83873981	0.16126016	1.2344313	0.87898445	367.58002	1.0648444	0.078827068	4.1208	2.1265244	1.1569624	337.5
0	O=C(Nc1cccc(NCC(=O)c2ccccc2)c1)C	171	12	0.5	1	6	3.3895719	8.3157911	937	25	12	36	54.117302	1.5032583	16	7	0.1891892	12	37	2	7	0.1891892	23	0	11.219756	9.4032593	6.3474059	4.8356042	0	268.31598	20	0	16	0	0	0	2	2	0	0	21	14.372033	10.957819	9.6478672	6.7684216	0	0.48464775	5.3923173	96	1.6764473	1.617857	-1.617857	0.13730213	0.20169638	47.151478	60.111572	8.6190128	17.077532	12.949531	0	0	36.764713	73.529427	0	0	0	27.270733	0.13689101	0.85770237	0.48553059	0.096638121	0.14229763	0.51446939	0.045659501	243.25372	137.70175	27.407623	40.357155	145.90912	12.949531	1.617	-1.617	1.617	-1.617	0.13729128	0.20160791	0.85770237	0.48553059	0.096638121	0.14229763	0.51446939	0.045659501	243.25372	137.70175	27.407623	40.357155	145.90912	12.949531	0.13729128	0.20160791	16.371881	8.4444447	5.7315297	11.472034	5.7959538	3.8745465	3.324569	42.632687	20.727312	7.9299421	2	0	0	2	12	27.133842	0	0	11.365152	194.19295	34.807152	0	2.9398	0	46.967896	23.862217	18.439579	27.047791	0	0	158.78867	0	38.839512	8.0007896	47.724434	0	0	3.185575	41.534996	158.78867	29.385973	33.326015	58.200001	0.71267301	283.61087	376.49243	2.224	3.1501837	-144.08763	-885.10242	-15.14877	-8.3647099	8.3647099	-0.58668	63.005501	11.742712	-1.7356622	41.616016	0.002478665	-2.4851735	1.0810951	3.3797286	0.32554385	5.1834698	43.351677	2.4004645	-144.37695	-881.85168	-8.2918901	-8.4887505	8.4887505	-0.42724001	0.2878356	5500.6636	4.5277691	2.6491919	-132.41339	-865.74628	-25.09823	-8.4637699	8.4637699	-0.59043998	531.896	328.64584	203.25015	464.92999	66.966003	531.42035	328.65552	125.39568	202.76482	0.61787611	0.38212386	0.87409943	0.12590055	0.99910569	0.61789429	304.66406	0.95784378	0.00429951	4.6103191	1.5137693	0.30230162	280.125
0	S=C(NCC(c1ccccc1)c1ccccc1)Nc1ccccc1	171	12	0.5	1	6	3.4210885	8.8792553	1451	32	18	44	59.537762	1.3531309	20	7	0.15217391	18	46	1	7	0.15217391	27	0	14.169456	11.944711	8.4335756	6.7176495	0	332.47101	24	0	21	0	0	0	2	0	0	1	26	16.614674	14.200459	11.8265	9.5244045	0	0.43739632	5.7004399	118	1.4845129	1.4950659	-1.4950659	0.0893602	0.19241893	45.85466	63.980789	48.622536	0	0	0	0	28.926888	159.31375	0	0	0	0.27378201	0	0.99921095	0.54331243	0.00078906	0.00078906	0.45668757	0	346.69864	188.51442	0.27378201	0.27378201	158.45799	0	1.497	-1.495	1.497	-1.495	0.089512356	0.19264214	0.99921095	0.54331243	0.00078906	0.00078906	0.45668757	0	346.69864	188.51442	0.27378201	0.27378201	158.45799	0	0.089512356	0.19264214	18.781065	10.222222	6.046401	14.111124	7.5776644	4.4388151	4.45539	55.395859	24.324141	10.416899	1	0	0	2	19	31.384512	0	0	11.365152	264.05255	19.866175	0	4.5770998	18.01075	18.295273	0	18.439579	6.37115	0	4.4107962	264.64777	0	47.948776	10.53934	0	0	18.01075	10.781946	20.767498	264.64777	18.7241	45.192028	56.150002	0.69375652	346.97241	479.23294	4.8839998	5.1105027	-154.82852	-1151.4194	107.28468	-8.4148397	8.4148397	-0.16124	80.920883	10.896432	-0.27159423	56.82542	0.12050269	0.57481104	0.46458822	6.2978258	0.54562473	6.3161139	57.097012	4.6533966	-156.47008	-1144.6763	114.65955	-8.5544596	8.5544596	-0.099610001	0.13514702	6211.6792	4.3224268	5.6726899	-143.30154	-1125.7356	111.60293	-8.5430498	8.5430498	-0.61745	636.03223	392.67392	243.35831	632.89838	3.1338263	587.83282	363.82068	149.31561	224.01218	0.61738056	0.38261947	0.99507284	0.00492715	0.92421865	0.57201612	380.55933	0.9669686	0.095556647	4.0695186	1.9270722	1.2579793	343.82812
0	Brc1ccc(cc1)C=1N2C(SC=1)=NC(=CC2=O)C(F)(F)F	171	11	0.45454547	0.83333331	6	3.177001	8.4811335	906	34	6	27	58.011585	2.1485772	6	2	0.068965517	6	29	4	2	0.068965517	19	0	12.589376	6.9641018	7.3779573	3.1873927	0	375.168	21	1	13	0	3	0	2	1	0	1	23	15.198306	8.2067423	9.8591919	4.4797463	0	0.48250595	5.523562	116	1.674979	1.5387024	-1.5387024	0.28236225	0.17365018	28.738077	32.291866	0	19.866175	0	12.949531	9.0455017	26.718348	87.895271	0	35.725906	5.6825762	13.566921	0	0.84863293	0.62239033	0.070645496	0.15136708	0.37760967	0.080721587	231.23566	169.58902	19.249496	41.24453	102.89115	21.995033	1.539	-1.538	1.539	-1.538	0.28200129	0.17360207	0.84863293	0.61428499	0.070645496	0.15136708	0.38571501	0.080721587	231.23566	167.38049	19.249496	41.24453	105.09969	21.995033	0.28200129	0.17360207	15.879017	5.8938775	3.2	13.401834	4.9295974	2.6579134	3.145983	37.503757	17.996243	7.6936808	2	0	0	0	14	19.249496	0	0	0	209.44466	39.515259	0	3.984	0	16.835693	23.862217	0	3.185575	19.542276	0	110.03612	0	123.05398	7.8853998	23.862217	64.790184	7.7595162	5.9423227	5.811852	104.22427	5.9518628	78.173637	32.669998	1.0731061	272.48019	349.60944	4.31076	4.417706	-194.40837	-1070.3237	-82.721649	-9.0416098	9.0416098	-1.42686	46.240936	13.544422	-3.8127146	24.402063	0.008704487	-2.3052862	-0.34180489	2.7457292	0.43388888	5.8818202	28.214779	4.3948665	-195.0128	-1069.1158	-107.26602	-9.5036697	9.5036697	-1.59113	0.28298217	6841.8257	4.2704449	3.8156972	-178.24942	-1034.4928	-97.439339	-9.2926397	9.2926397	-1.70964	501.73178	175.46356	325.9866	454.61554	47.116268	270.03842	501.3674	150.52306	231.32899	0.34971583	0.64972287	0.9060927	0.093907274	0.53821266	0.99927372	286.25055	1.4366512	0.092096448	3.2587974	1.3772178	0.98896021	261.14062
0	FC(F)(F)c1cccc(NN=C2C(=O)N(N=C2C)c2ccccc2)c1	171	13	0.46153846	0.85714287	7	3.5142624	8.9760637	1617	38	12	38	69.073776	1.8177309	13	5	0.125	12	40	3	6	0.15000001	25	0	13.079935	9.6961527	7.3211555	4.9820509	0	346.31198	25	0	17	0	3	0	4	1	0	0	27	18.026733	11.328063	11.859192	6.982182	0	0.42433795	5.7548876	132	1.5077105	1.9460913	-1.9460913	0.21451718	0.13534832	19.495708	53.996117	0	15.318564	0	0	21.995033	67.767296	61.274521	0	58.44334	0	13.566921	0	0.88596731	0.64469212	0.04350359	0.11403271	0.35530788	0.070529111	276.29553	201.05208	13.566921	35.561954	110.80542	21.995033	1.944	-1.947	1.944	-1.947	0.21450618	0.13507961	0.88596731	0.64469212	0.04350359	0.11403271	0.35530788	0.070529111	276.29553	201.05208	13.566921	35.561954	110.80542	21.995033	0.21450618	0.13507961	19.753086	8.3471403	4.8379841	14.000993	5.8243823	3.3361831	3.2618854	45.461308	21.418692	8.6720858	3	0	0	1	15	32.409	0	0	9.4210396	218.66486	39.747734	0	4.2075	3.0017917	28.660507	23.862217	0	3.185575	33.326015	7.7595162	158.78867	0	83.719849	8.9655704	23.862217	78.206352	10.761308	3.185575	23.401724	158.78867	10.772279	33.326015	57.060001	0.83616126	311.85748	414.16891	4.16676	1.2250963	-214.90053	-1317.3224	-25.912621	-8.7286997	8.7286997	-1.1709	86.2649	32.028477	3.9608514	44.791897	0.00407134	-3.1461549	-0.68362468	4.1568518	0.50535202	5.9672284	40.831047	1.6267098	-214.39047	-1311.6599	-57.863022	-8.7856598	8.7856598	-1.27861	0.3108874	8165.4336	4.8557448	1.1854088	-194.08731	-1274.8557	-59.317162	-8.73106	8.73106	-1.38638	571.7251	264.21353	307.51157	530.37115	41.353977	513.6311	598.72504	43.298038	85.093925	0.46213385	0.53786612	0.92766809	0.072331928	0.89838821	1.0472254	332.75418	1.1153365	0.005082649	4.62395	1.7053543	0.32965386	310.5
0	Clc1ccc(N2C(=O)C3ON=C(C(=O)c4occc4)C3C2=O)cc1	171	12	0.5	1	6	3.2842274	8.8806944	1285	40	11	33	60.326042	1.8280618	9	3	0.083333336	11	36	4	3	0.083333336	21	0	12.765715	8.6961527	7.407917	4.4760675	0	344.70999	24	0	16	1	0	0	2	5	0	0	27	16.84457	10.1459	11.575387	6.0412416	0	0.44886449	5.7548876	134	1.4792427	2.1731429	-2.1731429	0.12288047	0.21150196	8.7851324	55.062138	10.964937	13.363448	21.408051	12.949531	0	73.529427	29.581947	10.885262	0	5.9023595	40.700764	2.503756	0.70779508	0.57101727	0.17192073	0.29220492	0.42898273	0.12028418	202.17229	163.10352	49.106876	83.464462	122.53323	34.357582	2.174	-2.1719999	2.174	-2.1719999	0.12281509	0.21178637	0.70779508	0.57101727	0.17192073	0.29220492	0.42898273	0.12028418	202.17229	163.10352	49.106876	83.464462	122.53323	34.357582	0.12281509	0.21178637	17.415638	6.9575	3.0214031	12.911734	5.0858006	2.1861827	2.7361042	42.551136	18.944862	8.3982048	4	0	0	0	11	51.586025	0	0	0	161.67819	64.621315	0	2.0864	3.1243138	18.961926	65.411842	0	33.721832	28.907207	0	129.26614	0	41.905392	8.31215	92.312759	19.399862	7.53511	11.91747	6.2573543	125.76553	18.961926	39.148643	89.18	0.89139158	285.63675	386.70996	1.375	3.9950752	-197.51988	-1253.7507	24.78891	-9.3297396	9.3297396	-1.0173	70.390686	35.183365	-5.2596884	22.767918	0.079908714	-4.0617156	-0.54422033	3.9973419	0.58538842	8.9063778	28.027607	3.6056359	-197.19032	-1243.4689	-38.50943	-9.7365503	9.7365503	-0.91771001	0.76630586	5649.7437	4.0484376	3.7774143	-179.44936	-1223.5228	-20.01269	-9.2084999	9.2084999	-0.99975002	535.15692	226.90144	308.25546	410.61008	124.54683	493.28372	669.53088	81.354027	176.24715	0.42399049	0.57600951	0.76727045	0.23272955	0.92175531	1.2510927	309.30917	1.2361428	0.070480667	3.5263677	1.7342134	0.93618697	278.85938
0	O=C1NC(=O)CCN1C	171	5	0.40000001	0.66666669	3	2.0374763	6.0213828	84	10	0	17	29.877228	1.757484	8	1	0.05882353	0	17	2	1	0.05882353	15	0	5.1779237	3.4142137	2.7488499	0.85355341	0	128.131	9	0	5	0	0	0	2	2	0	0	9	6.8533711	3.5689142	4.1983771	0.90824831	0	0.7642045	4.1699252	42	2.3770216	1.1251034	-1.1251034	0.28878322	0.29046655	74.990028	0	0	8.6190128	12.949531	0	17.440542	0	0	0	0	13.566921	13.703812	0	0.59183925	0.19304001	0.19304001	0.40816075	0.80695999	0.21512073	83.609039	27.270733	27.270733	57.660805	113.99911	30.390074	1.123	-1.126	1.123	-1.126	0.28940338	0.29040852	0.59183925	0.19304001	0.19304001	0.40816075	0.80695999	0.21512073	83.609039	27.270733	27.270733	57.660805	113.99911	30.390074	0.28940338	0.29040852	7.1111112	2.7222223	1.704142	5.6788149	2.1048889	1.2768284	1.3281416	17.938343	13.301656	3.1579688	2	0	0	1	3	27.133842	0	0	5.6825762	70.007462	30.390074	0	-0.44190001	18.01075	13.213054	23.862217	18.439579	0	32.897186	0	0	18.868406	23.862217	3.0785699	47.724434	3.1243138	18.01075	0	0	18.868406	28.528318	32.897186	49.41	0.80741155	141.26985	158.69354	-1.029	4.1583595	-78.287979	-337.55161	-69.391418	-10.11563	10.11563	0.47117999	7.7946053	3.6649225	-7.6197319	3.0274763	0.24108188	-3.9294689	0.032972388	0.40973753	0.39850625	0.41841444	10.647208	3.8354666	-78.582306	-336.77002	-79.277199	-10.55569	10.55569	0.43114999	0.64275342	517.05896	2.0088289	3.7875483	-70.620567	-325.92349	-87.898308	-10.01844	10.01844	0.26069999	290.65268	220.43423	70.218452	189.22481	101.42789	247.54765	79.065979	150.21579	168.48167	0.75841111	0.24158886	0.65103406	0.34896591	0.85169572	0.27202907	143.70993	1.0808467	0.11401816	1.7584677	1.2947484	0.59377432	118.54688
0	S1C(=N)N(N=C1C(=O)C)c1cccc(C)c1C	171	8	0.5	1	4	2.8344824	7.8906045	497	26	6	30	51.326565	1.7108855	13	5	0.16129032	6	31	3	6	0.19354838	22	0	10.759471	7.7320509	6.0437064	3.4940169	0	247.32199	17	0	12	0	0	0	3	1	0	1	18	12.576985	8.5854216	8.0029078	4.5485473	0	0.54234898	5.1699252	88	2.0315473	1.2512149	-1.2512149	0.15099873	0.23185962	57.13615	19.495708	0	38.919769	0	0	0	73.927956	24.509808	0	9.4210396	0	25.763725	0	0.89660352	0.53626156	0.10339646	0.10339646	0.46373841	0	223.41043	133.62253	25.763725	25.763725	115.55163	0	1.253	-1.251	1.253	-1.251	0.15083799	0.23181455	0.89660352	0.53626156	0.10339646	0.10339646	0.46373841	0	223.41043	133.62253	25.763725	25.763725	115.55163	0	0.15083799	0.23181455	13.432098	5.3254437	2.7128029	10.058256	3.9092085	1.9598832	2.3129306	36.79031	19.429691	6.9149413	3	0	0	1	9	22.987961	0	0	0	159.82854	37.000309	17.742489	2.46591	3.0017917	7.5025969	23.862217	0	6.37115	16.663008	0	84.601517	0	134.95433	7.18297	23.862217	16.663008	34.673759	6.37115	2.7567475	52.929554	7.5025969	132.19759	56.52	0.7741161	249.17416	319.48953	3.6570001	3.414712	-123.53246	-756.00195	62.792171	-8.7282696	8.7282696	-0.46421999	53.866199	17.072823	-1.1511821	22.935083	0.13792573	-3.3816588	-1.5963368	4.2470746	0.090749003	11.069631	24.086266	3.5011892	-125.28996	-755.68732	36.06995	-9.2121401	9.2121401	-0.42205	0.59837103	2432.6436	3.1362298	3.9790928	-112.16552	-732.52911	50.792961	-8.8738298	8.8738298	-0.78394997	459.83936	257.24335	202.59601	395.45886	64.380493	322.3259	253.4476	54.647331	68.878304	0.55942005	0.44057998	0.85999352	0.1400065	0.7009533	0.55116552	264.73477	1.0582035	0.11773346	2.9865279	1.6634283	1.0247467	233.71875
0	OC1CCC2(C)C(CCC3c4ccc(C)c(CC)c4CCC32)C1	171.5	11	0.45454547	0.83333331	6	3.1218748	8.76476	1070	47	6	55	59.86729	1.0884962	32	5	0.086206898	6	58	0	5	0.086206898	52	0	15.06817	14.620955	9.8354979	9.5772991	0	312.49698	23	0	22	0	0	0	0	1	0	0	26	16.189871	15.18987	11.041861	10.46451	0	0.46357921	5.7004399	132	1.5719017	1.2274356	-1.2274356	0.17090613	0.31918305	119.43081	17.701086	0	0	10.324173	0	0	97.192345	62.005161	0	0	0	0	7.7675405	0.94246024	0.53102362	0.024704257	0.057539754	0.46897635	0.032835495	296.32941	166.96504	7.7675405	18.091713	147.45607	10.324173	1.227	-1.227	1.227	-1.227	0.17114915	0.31947839	0.94246024	0.53102362	0.024704257	0.057539754	0.46897635	0.032835495	296.32941	166.96504	7.7675405	18.091713	147.45607	10.324173	0.17114915	0.31947839	16.467455	6.0637498	2.5280092	14.8009	5.4223518	2.251895	3.4893777	60.859375	34.982624	9.5570049	1	0	0	1	22	0	0	0	0	270.22858	0	13.566921	5.1644602	25.385227	0	6.4686494	0	21.563892	37.736813	4.4107962	35.286369	113.21043	99.978043	9.5797796	0	25.385227	8.8215923	23.621746	0	186.23361	0	99.978043	20.23	0.64224368	314.42111	486.57077	5.631	1.6740284	-155.20482	-1340.9666	-57.080521	-8.0534201	8.0534201	-0.091360003	232.31877	127.04411	-0.86543471	75.921646	0.11054112	-0.067256629	0.1479328	24.710775	0.024936171	4.7841682	76.707001	1.4115173	-155.6169	-1316.4565	-19.097469	-8.4135799	8.4135799	-0.39759001	0.38519007	4658.5449	3.8610215	1.6041901	-147.21593	-1319.6794	-51.484509	-8.2089701	8.2089701	-0.18231	561.71075	407.17157	154.53915	515.63824	46.072491	499.59952	189.61954	252.63242	309.97998	0.72487772	0.27512231	0.91797829	0.082021736	0.88942492	0.33757508	364.67831	0.91448593	0.10782214	3.669863	1.5997446	1.2050465	341.71875
0	O=C1NC(c2ccccc2)=C(C(=O)OCC)C(N1)c1ccccc1	171.5	10	0.5	1	5	3.0493603	8.9306831	1225	38	12	42	63.953171	1.5226946	18	6	0.13636364	12	44	3	6	0.13636364	29	0	13.282704	11.05796	7.795547	5.8558245	0	322.36398	24	0	19	0	0	0	2	3	0	0	26	16.940947	12.819627	11.702708	8.0067663	0	0.43739632	5.7004399	122	1.8078036	2.101398	-2.101398	0.15288009	0.15560108	12.796158	82.45536	0	17.238026	0	14.708499	17.440542	23.164757	122.54904	0	0	13.566921	13.566921	2.7775381	0.80622089	0.54837668	0.093396083	0.1937791	0.45162332	0.10038301	258.20334	175.62518	29.911381	62.060421	144.6386	32.14904	2.1010001	-2.0999999	2.1010001	-2.0999999	0.15278439	0.15571429	0.80622089	0.54837668	0.093396083	0.1937791	0.45162332	0.10038301	258.20334	175.62518	29.911381	62.060421	144.6386	32.14904	0.15278439	0.15571429	18.781065	9.087347	4.6011772	13.520585	6.4407234	3.2245965	3.6284313	50.048275	24.829725	9.2534809	2	0	0	2	16	27.133842	0	0	11.365152	222.87704	41.352348	0	3.1104	36.0215	12.57542	34.862103	20.926258	6.37115	3.185575	0	179.18858	3.9819686	57.188232	9.0956402	58.724319	0	36.0215	13.538693	2.7567475	176.43184	33.501678	33.326015	67.43	0.73157543	320.26376	440.64355	3.3859999	3.6639769	-175.82599	-1302.7269	-43.48941	-9.2504797	9.2504797	-0.27195001	60.106701	7.1293192	-6.2432203	37.695198	0.10100681	-4.7643585	0.26793671	3.6027353	0.66457963	11.310505	43.938419	3.5824521	-176.22649	-1293.4362	-53.337158	-9.3914299	9.3914299	-0.41621	0.51169991	3742.8245	3.4074264	3.6007407	-161.89592	-1278.0331	-56.226009	-9.0727301	9.0727301	-0.39092001	554.07245	342.64343	211.42902	476.75443	77.318039	719.89386	444.00095	131.21442	275.89291	0.6184091	0.38159093	0.86045498	0.13954501	1.2992774	0.80134094	349.56967	1.0298141	0.19062836	2.9576819	2.0347397	1.2913538	313.03125
0	O=C(O)c1cc(OC)c(OC)c(OC)c1	171.5	7	0.42857143	0.75	4	2.6064122	7.5469317	350	23	6	27	40.533489	1.5012404	12	8	0.2962963	6	27	1	8	0.2962963	20	0	8.7349072	6.6547008	4.169549	1.9047005	0	212.20099	15	0	10	0	0	0	0	5	0	0	15	11.422285	7.3009648	7.133759	2.6329932	0	0.56650949	4.9068904	70	2.714556	1.6525681	-1.6525681	0.17633151	0.20890705	74.992973	49.127785	25.375559	0	10.324173	14.708499	0	24.509808	0	0	0	0	13.566921	15.278809	0.7635715	0.23413409	0.12658046	0.23642851	0.76586592	0.10984805	174.00612	53.355537	28.84573	53.878403	174.52899	25.032671	1.653	-1.651	1.653	-1.651	0.17604356	0.20896426	0.7635715	0.23413409	0.12658046	0.23642851	0.76586592	0.10984805	174.00612	53.355537	28.84573	53.878403	174.52899	25.032671	0.17604356	0.20896426	13.066667	5.915	2.9822485	10.32718	4.5893908	2.279088	3.1596975	29.611517	19.824484	5.3385153	2	0	0	2	6	0	0	0	0	140.80081	47.595325	27.133842	1.4105999	32.999664	7.7454643	0	25.385227	27.047791	106.1516	0	35.286369	0	15.730285	5.3057299	23.862217	32.999664	25.385227	18.915859	0	35.286369	7.7454643	106.1516	64.989998	0.79099238	227.88452	268.27188	1.02448	2.3358686	-132.12416	-710.04675	-168.83003	-9.5691605	9.5691605	-0.59852999	70.374313	16.735868	4.8505898	37.225513	0.052206244	-8.3490143	1.1418345	2.2012928	0.1260159	13.017601	32.374924	2.3194366	-132.65196	-704.53778	-177.1412	-9.3744001	9.3744001	-0.70385998	0.38530317	1690.5553	2.8225458	2.4655941	-123.04371	-697.42078	-171.64545	-9.6023102	9.6023102	-0.60308999	416.09451	321.23254	94.861961	299.53268	116.56183	530.99744	156.6171	226.37061	374.38031	0.77201825	0.22798176	0.71986693	0.28013304	1.2761462	0.37639788	232.46979	1.0840409	0.070593648	2.3786032	2.0779796	0.63198221	195.75
0	S(Cc1ccc([N+](=O)[O-])cc1)C(N)[N+].O=C1OC(C(=O)[O-])C2(C)CCC1C2(C)C	171.5	9	0.66666669	2	3	2.7205563	8.401783	645	47	6	56	95.85463	1.7116898	27	10	0.1754386	6	57	3	10	0.1754386	48	0	17.568678	12.162772	10.297091	6.341423	1	425.50598	29	0	19	0	0	0	3	6	0	1	30	21.982763	12.991199	13.39659	7.29706	0	0.37091795	5.9068904	150	0.00000000967	3.1989138	-3.1989138	0.084760673	0.17102872	103.43336	40.063465	9.1703148	0	35.470074	38.646076	0	19.611166	100.51346	0	0	6.6511192	47.497971	30.743032	0.63175482	0.47479558	0.19660054	0.36824515	0.52520442	0.17164461	272.79175	205.01674	84.89212	159.00827	226.78328	74.11615	3.2019999	-3.1989999	3.2019999	-3.1989999	0.084634602	0.17099093	0.63175482	0.47479558	0.19660054	0.36824515	0.52520442	0.17164461	272.79175	205.01674	84.89212	159.00827	226.78328	74.11615	0.084634602	0.17099093	25.262222	10.08	5.6266351	22.136599	8.7892408	4.8882923	6.7090998	62.45541	35.862591	10.866349	2	2	1	1	18	40.700764	27.133842	17.742489	17.742489	250.69174	72.551353	17.742489	0.45480001	108.47771	16.295088	67.111267	50.935009	7.5963712	0	0	70.572739	37.736813	152.1879	10.49599	108.49328	0	88.242989	11.572524	35.653934	125.54311	9.2094727	132.19759	165.91	0.80403411	431.80002	529.21387	3.01	19.16625	-239.91841	-1914.3652	22.30514	-8.0032396	8.0032396	-1.94021	384.4119	248.86694	-31.306536	80.596664	0.13878606	-35.119396	3.3900008	37.870293	17.697786	13.63279	111.88648	20.185591	-242.07382	-1885.9227	113.3892	-7.7342701	7.7342701	-1.91933	3.5791578	10066.702	4.8639688	18.548923	-220.86339	-1881.7443	10.01349	-8.1973104	8.1973104	-2.1737599	650.38568	403.40442	246.98128	407.24893	243.13676	1291.7009	790.09314	156.42314	501.60785	0.62025416	0.37974587	0.62616527	0.37383473	1.9860537	1.214807	428.31354	1.1071424	0.1007009	4.3736682	1.4502708	1.3879139	384.32812
0	O=C(OCC)C(C#N)=Cc1ccc(O)cc1	171.5	10	0.5	1	5	3.0359838	7.6861501	481	20	6	27	42.553776	1.5760658	11	7	0.25925925	6	27	2	8	0.2962963	18	1	8.8047819	7.0938582	4.7499614	3.6058242	0	217.224	16	0	12	0	0	0	1	3	0	0	16	11.966255	8.2591486	7.6682339	4.8981781	0	0.54356444	5	72	2.3371744	1.3829622	-1.3829622	0.21994422	0.26018941	12.796158	53.267513	22.508045	0	10.324173	0	14.708499	57.720928	24.509808	0	17.742489	0	13.566921	10.271297	0.79415488	0.52149618	0.10040703	0.20584512	0.47850385	0.10543809	188.54495	123.81145	23.838217	48.870888	113.60439	25.032671	1.381	-1.381	1.381	-1.381	0.22013034	0.26068068	0.79415488	0.52149618	0.10040703	0.20584512	0.47850385	0.10543809	188.54495	123.81145	23.838217	48.870888	113.60439	25.032671	0.22013034	0.26068068	14.0625	7.3499999	4.8166351	9.6220388	4.8882117	3.1353116	2.9396601	31.960724	15.559277	6.0726571	3	0	0	1	10	31.30941	0	0	0	155.22598	25.670774	13.566921	1.8622839	25.385227	7.7454643	34.862103	68.587364	3.185575	3.185575	0	70.572739	17.643185	38.569443	5.8329802	34.862103	56.444584	0	28.216324	0	70.572739	46.314907	33.326015	70.32	0.74671376	237.41583	290.90665	1.9299999	5.5573545	-123.79977	-660.4505	-60.322842	-9.3975601	9.3975601	-0.92616999	34.785957	4.9277353	-1.4552115	25.425961	0.016625592	-4.5158582	0.46497276	1.6924697	0.16308269	2.258194	26.881172	5.619669	-124.12095	-656.77441	-62.978329	-9.2615995	9.2615995	-0.87853998	0.76649523	2548.6514	3.4253213	5.7256069	-114.17435	-645.88458	-53.00766	-9.4327898	9.4327898	-1.02711	454.48297	263.61685	190.86613	364.77191	89.711082	364.05487	263.58615	72.750702	100.46873	0.58003676	0.41996321	0.80260849	0.19739152	0.80103081	0.57996923	247.59105	1.0196066	0.058281206	3.4565179	1.4079207	0.83445531	213.04688
0	Clc1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)OC	171.8	9	0.44444445	0.80000001	5	2.9070561	8.2301464	666	30	6	32	57.03368	1.7823025	13	5	0.15151516	6	33	3	5	0.15151516	24	0	11.24539	7.8867512	6.02496	3.3987174	0	280.711	19	0	13	1	0	0	2	3	0	0	20	13.991199	8.8698788	9.0240755	4.5436769	0	0.5023343	5.321928	96	2.0935106	1.7837881	-1.7837881	0.17995368	0.18331641	49.013111	39.477589	0	17.238026	0	14.708499	17.440542	45.466026	54.091755	0	0	13.566921	13.566921	2.7775381	0.7678656	0.48427397	0.11188226	0.23213442	0.51572603	0.12025215	205.28651	129.46916	29.911381	62.060421	137.87776	32.14904	1.784	-1.784	1.784	-1.784	0.17993273	0.18329597	0.7678656	0.48427397	0.11188226	0.23213442	0.51572603	0.12025215	205.28651	129.46916	29.911381	62.060421	137.87776	32.14904	0.17993273	0.18329597	15.39	6.6352043	3.5555556	12.594666	5.3652558	2.8481948	3.5565057	38.334309	19.783691	7.2343345	2	0	0	2	11	27.133842	0	0	11.365152	173.51918	41.352348	0	2.2627001	36.0215	12.57542	34.862103	0	3.185575	41.326191	0	74.073341	3.9819686	96.336876	7.1027398	58.724319	0	36.0215	13.109866	3.5006065	70.572739	12.57542	107.85853	67.43	0.82169187	267.34692	341.62561	1.975	3.0555093	-155.76744	-958.53772	-80.786987	-9.4046602	9.4046602	-0.26596001	41.534344	7.2793407	-6.0473485	25.985855	0.14059706	-5.2038341	0.26129064	2.5689509	0.78411365	5.2983103	32.033203	2.9981334	-155.30542	-950.56042	-87.158989	-9.6389303	9.6389303	-0.48784	0.49216729	3079.5066	3.3121567	2.996619	-141.49371	-937.21265	-92.357773	-9.19345	9.19345	-0.39012	480.4682	278.19131	202.2769	396.97562	83.492592	496.2933	360.862	75.914413	135.4313	0.57900047	0.42099956	0.82622659	0.17377339	1.0329368	0.75106317	283.86182	1.110833	0.21063495	2.4534459	1.9636552	1.1260086	252.70312
0	Clc1c(Cl)c(Cl)c2C(=O)c3cc(ccc3C(=O)c2c1Cl)C(OC(=O)C)OC(=O)C	172	12	0.5	1	6	3.3954217	9.4457083	2098	56	12	39	68.69101	1.7613078	10	7	0.17073171	12	41	4	7	0.17073171	25	0	17.794464	10.809402	9.4906454	5.5267091	1	476.095	29	0	19	4	0	0	0	6	0	0	31	21.618437	12.204225	13.539489	7.2876935	0	0.3796615	5.9541965	156	1.820977	2.1323168	-2.1323168	0.12265415	0.13438986	69.713287	39.55761	0	16.917038	11.154908	29.416998	0	24.509808	130.58269	0	0	0	59.275196	0	0.73802179	0.56245661	0.15552588	0.26197818	0.43754342	0.10645231	281.28043	214.36769	59.275196	99.847099	166.75984	40.571907	2.1329999	-2.131	2.1329999	-2.131	0.12283169	0.13467856	0.73802179	0.56245661	0.15552588	0.26197818	0.43754342	0.10645231	281.28043	214.36769	59.275196	99.847099	166.75984	40.571907	0.12283169	0.13467856	23.658689	9.2403803	4.48	21.388866	8.322526	4.0238538	6.1382551	53.639931	20.27607	10.789379	4	0	0	0	19	54.267685	0	0	0	268.40036	51.341549	0	5.4011002	0	26.86615	69.724205	0	63.652306	0	0	66.931976	8.5265026	223.24661	10.7533	117.44864	0	0	24.454376	14.002426	52.929554	26.86615	223.24661	86.739998	0.97001141	381.12753	490.81378	5.5190001	2.4105704	-259.6091	-1745.8192	-180.09619	-9.9842396	9.9842396	-1.77722	78.557823	10.076363	-6.1606889	56.543499	0.086438097	-2.2472503	2.8131752	5.6954751	0.456467	3.34287	62.704189	3.0396838	-256.72275	-1721.2111	-184.73466	-10.30162	10.30162	-1.89975	0.38677171	10506.27	4.6976156	1.7448406	-235.61432	-1712.2896	-197.37656	-9.4064302	9.4064302	-1.66344	652.47614	309.03574	343.44043	546.88135	105.59477	659.17322	731.87152	34.404694	72.698334	0.47363529	0.52636468	0.83816302	0.16183698	1.010264	1.1216832	399.63318	1.3245558	0.099892363	4.0966425	1.6365515	1.2947748	359.4375
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(N1c2cc3CCC(Nc3cc2CCC1C)C)c1ccccc1	172	12	0.66666669	2	4	3.1213617	9.4133186	1670	67	18	67	114.05441	1.7023046	27	8	0.11428571	18	70	4	8	0.11428571	48	0	21.773087	16.179279	12.586473	9.1483889	0	549.53998	40	0	27	0	0	0	5	8	0	0	43	29.137098	18.120592	18.972141	11.536843	0	0.302118	6.4262648	210	0.00000000943	3.3639576	-3.3639576	0.093250103	0.10386488	85.880356	79.247772	8.6190128	0	18.782692	19.649082	13.399102	125.7373	36.764713	0	0	0	115.49696	7.7675405	0.65757847	0.55885315	0.24105959	0.34242153	0.44114682	0.10136195	336.24915	285.76651	123.2645	175.09537	225.57802	51.830875	3.3629999	-3.3610001	3.3629999	-3.3610001	0.093369015	0.10383815	0.65757847	0.55885315	0.24105959	0.34242153	0.44114682	0.10136195	336.24915	285.76651	123.2645	175.09537	225.57802	51.830875	0.093369015	0.10383815	32.904274	14.650364	7.9458656	24.546021	10.841359	5.8470726	6.6528058	77.439407	36.882587	14.149514	2	0	0	2	23	13.566921	0	0	5.6825762	296.43616	156.69894	13.566921	5.5314398	28.509541	44.526382	7.9639373	152.80502	33.418941	37.736813	0	158.78867	37.736813	85.679199	14.69522	45.119064	25.385227	155.92934	22.76409	31.794489	234.26228	5.2587838	66.652031	190.03	0.80769408	511.34451	680.38135	5.9320002	2.5442181	-321.60193	-2777.7671	10.93201	-7.8069501	7.8069501	-2.5992501	119.66162	20.695395	-17.613577	71.923004	0.13279396	-15.658427	3.6666949	9.5397577	5.9295974	13.703971	89.536583	2.2154074	-322.42902	-2746.3984	36.913769	-8.1665201	8.1665201	-2.5762601	0.33842427	19484.141	5.9544406	2.5402293	-293.46469	-2728.822	-51.560501	-7.8915901	7.8915901	-2.60218	807.96698	448.69568	359.2713	542.1792	265.78781	1508.9636	1207.5109	89.424393	301.45276	0.55533916	0.44466087	0.67104125	0.32895875	1.8676056	1.4945052	545.89716	1.1258543	0.034228627	5.5898471	1.9143579	1.0341765	488.10938
0	O=C(O)CCC(C)C1CCC2=C3CCC4CC(O)CCC4(C)C3CC(O)C21C	172	14	0.5	1	7	3.4271033	9.3224316	1901	57	0	66	81.469666	1.2343888	38	10	0.14492753	0	69	2	10	0.14492753	67	0	17.785059	16.03517	11.478388	10.534259	0	390.564	28	0	24	0	0	0	0	4	0	0	31	20.26722	16.26722	13.174412	10.86501	0	0.39893496	5.9541965	160	1.5560346	2.1208258	-2.1208258	0.12240353	0.18472835	149.45905	18.34063	0	0	30.972517	14.708499	0	78.311821	60.66011	0	0	0	13.566921	23.30262	0.78796339	0.45166057	0.094701879	0.21203662	0.54833943	0.11733475	306.77161	175.84148	36.869541	82.55056	213.4807	45.681019	2.1210001	-2.119	2.1210001	-2.119	0.12258369	0.18499292	0.78796339	0.45166057	0.094701879	0.21203662	0.54833943	0.11733475	306.77161	175.84148	36.869541	82.55056	213.4807	45.681019	0.12258369	0.18499292	21.240376	7.6018324	3.3525095	19.961061	7.1269464	3.1377528	5.0807648	70.786133	42.499866	10.898169	4	0	0	4	23	0	0	0	0	276.47858	14.708499	54.267685	4.5421	50.770454	7.7454643	36.799515	25.385227	17.643185	6.37115	0	0	188.68405	99.978043	10.86934	23.862217	50.770454	43.028412	19.308449	0	188.68405	7.7454643	99.978043	77.760002	0.69070649	389.32217	565.45575	3.5150001	3.9248881	-211.68277	-1912.156	-237.17715	-9.3311005	9.3311005	0.85821998	76.234062	16.652758	-1.5146064	45.918102	0.10744535	-8.8081808	0.41377172	11.342117	0.12106939	1.7998711	47.432709	3.9192522	-212.37701	-1884.1229	-174.8356	-9.7532701	9.7532701	0.43566	0.62546611	8029.4746	4.5341663	3.6616523	-199.80493	-1890.8506	-228.66321	-9.4665699	9.4665699	0.73829001	619.71008	448.91742	170.79263	439.73822	179.97185	952.15387	361.90958	278.12482	590.24426	0.72439915	0.27560085	0.70958704	0.29041299	1.5364506	0.5839982	421.95724	0.96940452	0.11680858	3.9587123	1.5247734	1.3529798	402.89062
0	FC(F)(F)C1N=NC(=N1)N=Cc1ccc(OC)cc1	172	12	0.5	1	6	3.3738129	8.1442995	823	24	6	27	53.573326	1.9841973	8	5	0.17857143	6	28	4	6	0.21428572	18	0	9.7177477	6.3867512	5.1155944	2.3600423	0	269.20599	19	0	11	0	3	0	4	1	0	0	20	13.880469	7.3449349	8.9865131	3.3299165	0	0.5023343	5.321928	96	1.65554	1.5429813	-1.5429813	0.31111908	0.22548033	41.743572	42.581608	11.190562	0	0	15.681574	9.0455017	26.718348	43.351887	0	41.408482	5.6825762	0	2.503756	0.86280811	0.49879584	0.034122817	0.13719186	0.50120413	0.10306905	206.99446	119.66505	8.1863317	32.91341	120.24282	24.727076	1.686	-1.687	1.686	-1.687	0.26215896	0.20628335	0.79247642	0.49879584	0.057809308	0.20752361	0.50120413	0.14971431	190.12132	119.66505	13.868908	49.786549	120.24282	35.917641	0.26215896	0.20628335	15.39	6.6352043	4.5	10.827145	4.5680747	3.0458825	2.6031158	31.567345	18.230656	6.184742	4	0	0	0	11	30.207232	0	0	0	166.17186	37.834412	0	2.6280999	10.999887	10.761308	17.214357	0	3.185575	102.28094	0	70.572739	0	50.123768	6.3941002	0	122.7773	7.7595162	8.4290028	0	70.572739	3.0017917	52.598225	58.669998	0.90594679	239.90787	297.1543	5.2427602	8.6278515	-178.5809	-891.91992	-27.83264	-9.9592199	8.9818497	-6.0995898	52.461575	20.961699	3.1440597	29.625729	0.002015005	-2.9583948	-0.29361829	2.0716505	0.2577146	0.094098471	26.48167	9.7863226	-178.06703	-891.92175	-72.933884	-9.8612499	9.2288504	-6.3052402	0.19028735	5069.8955	4.3396745	9.3625441	-159.88847	-857.18286	-56.05817	-10.05099	9.0781698	-6.3377299	467.33411	215.58182	251.75229	404.85599	62.478107	363.47095	424.70612	36.170475	61.235172	0.46130127	0.53869873	0.86630952	0.13369045	0.77775395	0.90878475	251.08324	1.2039961	0.008911952	4.1632614	1.3223902	0.39302495	223.59375
0	Clc1ccc(cc1)C=C1C(=O)OC(OC1=O)(C)C	172	10	0.5	1	5	3.0611167	8.0290756	619	26	6	29	46.721985	1.6111029	11	3	0.1	6	30	3	4	0.13333334	21	0	10.653638	7.8867512	5.6904092	3.8987174	0	266.67999	18	0	13	1	0	0	0	4	0	0	19	13.336499	8.9222851	8.3718109	5.1161566	0	0.52150291	5.2479277	94	1.8976691	1.4293839	-1.4293839	0.21132778	0.19464515	30.112062	21.326929	2.2085397	1.1085443	0	0	29.416998	76.468605	54.091755	0	0	0	32.141354	0	0.75064951	0.65904546	0.13019294	0.2493505	0.34095451	0.11915756	185.31644	162.70172	32.141354	61.558353	84.173073	29.416998	1.426	-1.4299999	1.426	-1.4299999	0.2117812	0.1944056	0.75064951	0.65904546	0.13019294	0.2493505	0.34095451	0.11915756	185.31644	162.70172	32.141354	61.558353	84.173073	29.416998	0.2117812	0.1944056	14.409972	5.5510206	3.75	11.651969	4.4282527	2.9616499	2.8665478	35.602722	18.193277	6.7014022	2	0	0	0	12	27.133842	0	0	0	177.48669	34.424511	0	2.5857999	0	15.490929	69.724205	0	3.185575	3.185575	0	74.073341	17.643185	105.80067	6.6032	69.724205	0	0	6.37115	3.5006065	70.572739	33.134113	105.80067	52.599998	0.83412367	246.87479	319.71277	3.901	2.9828725	-150.49828	-862.93524	-120.91287	-9.8297901	9.8297901	-1.20578	50.044849	11.775103	-6.0640306	24.85083	0.020313106	-1.4902351	0.15068835	1.7949378	0.26368114	11.452978	30.91486	2.7878749	-150.05138	-851.86194	-125.25819	-9.9896803	9.9896803	-1.17523	0.51340824	3296.1565	3.5156748	2.7528265	-138.79903	-845.86859	-130.40385	-9.6164103	9.6164103	-1.2066801	457.37106	222.02951	235.34157	360.19461	97.17646	316.61407	336.53842	13.312053	19.924355	0.4854472	0.51455277	0.78753257	0.21246745	0.69224769	0.73581052	263.27939	1.134884	0.09127561	3.1588867	1.32809	0.95435822	234.98438
0	FC(F)(F)C(C(=O)Nc1ccc(OCCCC)cc1)C(F)(F)F	172	13	0.46153846	0.85714287	7	3.5102372	8.7175789	1346	32	6	38	70.005142	1.8422406	15	10	0.2631579	6	38	1	10	0.2631579	31	0	12.092355	8.5080719	6.725316	4.3944993	0	343.267	23	0	14	0	6	0	1	2	0	0	23	17.673363	9.2591486	10.552878	5.2507834	0	0.42622864	5.523562	112	2.4785197	2.238656	-2.238656	0.18296769	0.15397255	36.557255	53.267513	0	8.6190128	12.949531	0	18.091003	57.720928	27.44899	0	71.451813	0	13.566921	2.6406472	0.84371161	0.57168877	0.05361177	0.15628837	0.42831123	0.1026766	255.06552	172.8293	16.207567	47.248104	129.48431	31.040535	2.2379999	-2.2420001	2.2379999	-2.2420001	0.18319929	0.15388046	0.84371161	0.57168877	0.05361177	0.15628837	0.42831123	0.1026766	255.06552	172.8293	16.207567	47.248104	129.48431	31.040535	0.18319929	0.15388046	21.043478	8.909091	7.1836734	17.245651	7.2309508	5.7879171	5.4218459	40.687897	27.150105	7.2322388	1	0	0	1	17	13.566921	0	0	5.6825762	238.06924	30.611359	0	4.5447998	10.999887	38.788567	23.862217	20.926258	4.4107962	0	0	70.572739	37.736813	131.08687	7.10747	23.862217	100.76057	19.929829	5.2434282	20.767498	108.30955	26.185041	33.326015	38.330002	0.9245398	302.31363	371.28418	3.89452	3.7777936	-249.75415	-1423.7898	-372.3826	-8.7792997	8.7792997	-0.30717999	40.053577	12.504323	-10.892059	22.5504	0.020751597	-2.5457273	0.42067882	2.0548666	1.150157	2.5025594	33.442459	4.1856322	-248.54079	-1407.8737	-343.04971	-8.8371496	8.8371496	-0.51484001	0.47137344	7289.6523	4.6082644	3.9663119	-229.11993	-1376.6851	-376.08051	-8.8653698	8.8653698	-0.47424999	550.25647	268.15509	282.10141	517.31885	32.937641	600.1311	632.47137	13.946308	32.340244	0.48732746	0.51267254	0.94014132	0.059858702	1.0906389	1.1494119	316.70139	1.2634625	0.020995185	4.7649803	1.2849599	0.69043207	271.6875
0	O=C(Nc1ccc(cc1)C=Cc1ccc(NC(=O)C)cc1)C	172	15	0.46666667	0.875	8	3.6841271	8.5550995	1333	27	12	40	58.759823	1.4689956	18	8	0.19512194	12	41	3	9	0.21951219	26	0	12.589999	10.773502	6.9616661	5.5534182	0	294.354	22	0	18	0	0	0	2	2	0	0	23	15.949383	12.53517	10.524878	7.7371836	0	0.4530769	5.523562	106	1.5678154	1.7185562	-1.7185562	0.12925655	0.18990649	76.486771	42.653858	0	17.238026	25.899061	0	0	53.436695	73.529427	0	0	0	27.133842	0.27378201	0.83165503	0.48751944	0.08655455	0.16834499	0.51248056	0.08179044	263.34479	154.37375	27.407623	53.306686	162.27773	25.899061	1.716	-1.72	1.716	-1.72	0.12937063	0.18953489	0.83165503	0.48751944	0.08655455	0.16834499	0.51248056	0.08179044	263.34479	154.37375	27.407623	53.306686	162.27773	25.899061	0.12937063	0.18953489	18.340265	9.333333	6.9788799	12.777575	6.3802977	4.7053766	3.7056696	47.486275	22.913727	8.7921801	2	0	0	2	14	27.133842	0	0	11.365152	221.31892	39.298164	0	3.7737999	0	46.53907	47.724434	0	6.37115	0	0	141.14548	35.286369	72.165527	9.0419397	47.724434	0	0	6.37115	41.534996	141.14548	45.803936	66.652031	58.200001	0.70176339	316.65146	419.44907	3.092	1.9951112	-156.38127	-986.24854	-9.0382795	-8.4373999	8.4373999	-0.58143002	76.729225	27.534311	-7.5608134	37.734982	0.029596744	-2.5034289	0.47118652	3.4070499	0.69850338	7.5521002	45.295795	1.8524222	-156.70428	-981.72034	-10.87421	-9.2013502	9.2013502	-0.33081999	0.45707166	8187.2866	5.2739382	2.1175818	-144.02817	-966.45898	-22.74271	-8.4817801	8.4817801	-0.67119002	572.30914	353.43842	218.87074	464.77817	107.53096	606.50031	376.45767	134.56766	230.04263	0.61756551	0.38243446	0.81211036	0.18788965	1.0597425	0.65778726	336.9017	0.97858065	0.005702926	5.0665073	1.5602955	0.38261107	300.79688
0	O=NN(CCc1ccccc1NC(=O)C)CCc1ccccc1NC(=O)C	172	14	0.5	1	7	3.6676307	9.2089758	2128	36	12	51	80.061142	1.5698264	24	13	0.25	12	52	3	13	0.25	37	0	15.566401	12.447229	8.7850857	6.3618073	0	368.43698	27	0	20	0	0	0	4	3	0	0	28	19.648054	13.949383	12.990402	8.2708569	0	0.39086518	5.8073549	128	1.7692389	2.0711968	-2.0711968	0.10725258	0.15745698	119.93297	65.808357	0	17.238026	25.899061	0	0	46.329514	73.529427	16.965525	0	0	27.133842	0.27378201	0.8643977	0.41777587	0.069719896	0.1356023	0.58222413	0.0658824	339.8038	164.23209	27.407623	53.306686	228.87842	25.899061	2.0710001	-2.0699999	2.0710001	-2.0699999	0.1071946	0.15748793	0.8643977	0.41777587	0.069719896	0.1356023	0.58222413	0.0658824	339.8038	164.23209	27.407623	53.306686	228.87842	25.899061	0.1071946	0.15748793	23.280613	12.53858	8.4897957	17.257812	9.1796875	6.1580925	5.8674564	58.009033	31.090967	10.503438	4	0	0	2	16	58.723091	0	0	11.365152	261.91794	39.298164	0	3.3719399	0	49.540859	47.724434	60.978024	6.37115	57.438847	0	141.14548	0	72.165527	10.62674	47.724434	22.703829	24.098869	6.37115	41.534996	178.88228	47.396725	66.652031	90.870003	0.72712713	393.1105	506.7023	2.1489999	6.5838351	-202.87407	-1528.856	-19.802	-8.6353903	8.6353903	-0.20025	81.529503	20.28553	-6.4227033	51.063347	0.044509016	-4.8561354	1.2912304	6.6597877	1.7983954	2.185101	57.48605	5.4908676	-203.37741	-1515.3091	-12.72927	-8.7967396	8.7967396	-0.39930001	1.0821533	7762.644	4.5901113	6.1662722	-185.04778	-1497.9958	-15.99653	-8.6227798	8.6227798	-0.31562001	657.02747	430.08896	226.93849	572.38568	84.641792	890.71423	469.7627	203.15047	420.95154	0.65459818	0.34540185	0.87117463	0.12882535	1.3556727	0.71498185	409.7562	1.0015277	0.063061133	4.2141771	2.0837173	1.0582632	367.875
0	O=[N+]([O-])c1cc(ccc1C(O)Cc1[nH0]c2ccccc2cc1)C(O)Cc1[nH0]c2ccccc2cc1	172	19	0.47368422	0.89999998	10	3.9723365	9.9421368	4212	58	26	58	88.360146	1.5234509	23	9	0.14516129	28	62	1	9	0.14516129	33	0	18.781733	15.729168	11.314635	9.3150549	0	465.509	35	0	28	0	0	0	3	4	0	0	39	24.363232	18.371668	16.974367	12.698639	0	0.34185782	6.2854023	188	1.1139233	2.5093808	-2.5093808	0.11041178	0.15414283	64.535255	101.95709	0	0	20.648346	6.6995511	0	63.483059	110.29414	0	0	0	45.2962	15.535081	0.79418963	0.54757655	0.14198031	0.20581034	0.45242345	0.063830033	340.26953	234.60847	60.83128	88.179176	193.84026	27.347897	2.5090001	-2.5120001	2.5090001	-2.5120001	0.11040255	0.15406051	0.79418963	0.54757655	0.14198031	0.20581034	0.45242345	0.063830033	340.26953	234.60847	60.83128	88.179176	193.84026	27.347897	0.11040255	0.15406051	26.60092	12.24	6.5333085	18.708513	8.5123072	4.5067081	4.5500741	71.124237	29.039761	13.359056	4	0	0	2	24	11.365152	0	0	0	298.52365	67.428802	27.133842	5.43434	50.770454	40.656677	0	50.935009	11.884645	37.736813	0	274.08197	12.937299	2.7567475	13.4132	7.0856161	84.341515	50.935009	24.821943	12.19095	302.38458	0	0	112.06	0.74676889	428.44873	623.3642	5.152	4.6785393	-251.48779	-2025.8114	37.049679	-9.1946402	9.1946402	-0.71876001	111.41525	8.7487183	-4.1130843	85.186569	0.15259559	-5.0191069	1.3689573	9.9387817	8.4180059	6.0196319	89.299652	4.3897128	-251.92738	-2001.3899	46.47348	-9.10569	9.10569	-0.74334002	1.2409971	17337.361	6.1027765	5.7125707	-231.08414	-1991.3147	20.29517	-9.4233999	9.4233999	-0.98401999	761.78827	408.89429	342.24576	640.11536	121.6729	1025.9158	859.72131	66.648552	166.19447	0.5367558	0.44926623	0.84027988	0.15972011	1.3467203	1.1285567	472.64471	1.0498846	0.023723552	6.2258959	1.4984421	0.95894057	443.39062
0	O=C1CCC2(C)C3CCC4(C)C(=O)CCC44OC34CCC2C1	172	10	0.5	1	5	2.9165511	8.6505098	872	51	0	48	60.401257	1.2583596	26	2	0.03846154	0	52	2	2	0.03846154	50	0	13.743406	12.518661	9.1321402	8.3156443	1	302.414	22	0	19	0	0	0	0	3	0	0	26	15.380469	12.673362	10.380211	8.518404	0	0.49213955	5.7004399	144	1.5427437	1.3224503	-1.3224503	0.10746422	0.2721819	137.00398	0	16.917038	0	0	0	0	52.207878	37.495354	0	0	0	27.133842	2.503756	0.89154142	0.43672702	0.1084586	0.1084586	0.56327295	0	243.62425	119.34084	29.637598	29.637598	153.92102	0	1.321	-1.322	1.321	-1.322	0.10749432	0.27231467	0.89154142	0.43672702	0.1084586	0.1084586	0.56327295	0	243.62425	119.34084	29.637598	29.637598	153.92102	0	0.10749432	0.27231467	14.352071	3.9697542	1.3157895	13.174295	3.6284235	1.1989307	2.1728146	53.182617	32.255383	8.2569094	3	0	0	0	17	29.637598	0	0	0	205.51044	16.917038	0	3.4426999	0	11.375222	58.724319	0	8.8215923	0	0	0	169.81564	66.652031	8.1308002	58.724319	0	8.8215923	0	0	169.81564	11.375222	66.652031	46.669998	0.71731931	273.26184	421.58908	2.4089999	1.1371148	-162.64722	-1292.7537	-77.254539	-7.3433299	7.3433299	-0.32391	163.14404	90.01149	-2.0103073	37.418312	0.20074536	-5.5884042	-14.711684	36.968929	0.07101465	13.561478	39.367573	1.4421681	-163.1601	-1272.2151	-60.026131	-7.81352	7.81352	-0.52667999	0.42764533	3537.8479	3.4203351	1.5918084	-153.17679	-1276.332	-86.72406	-7.5275302	7.5275302	-0.36544001	501.10291	366.69971	134.40321	424.74609	76.356819	484.41031	177.68105	232.29648	306.72925	0.73178524	0.26821479	0.84762245	0.15237752	0.96668828	0.35457996	311.01956	0.9997673	0.18554135	2.9284513	1.5049384	1.2614161	302.48438
0	[S+2]([O-])([O-])(Oc1ccc2ccccc2c1)c1cccc(c1)C(=O)Oc1ccc2ccccc2c1	172	18	0.5	1	9	3.9002709	9.7703257	3568	54	26	51	74.243439	1.4557537	18	6	0.10909091	28	55	1	6	0.10909091	26	0	18.158291	14.892304	11.631004	8.7021351	0	454.50198	33	0	27	0	0	0	0	5	0	1	37	22.838287	17.924074	15.976296	12.531973	0	0.35823497	6.2094536	180	1.1114203	2.1155446	-2.1155446	0.14138161	0.1294831	20.713423	99.698914	11.512783	0	0	18.893101	0	57.853775	147.05885	0	0	32.016521	21.015774	0	0.82404137	0.63103765	0.12973845	0.17595862	0.36896238	0.046220168	336.83774	257.94492	53.032295	71.9254	150.81822	18.893101	2.1129999	-2.115	2.1129999	-2.115	0.14150497	0.12955083	0.82404137	0.63103765	0.12973845	0.17595862	0.36896238	0.046220168	336.83774	257.94492	53.032295	71.9254	150.81822	18.893101	0.14150497	0.12955083	24.68371	10.947668	6.0491495	18.092232	7.9406581	4.35425	4.3534613	66.432274	30.943726	12.801128	3	0	0	0	24	45.583443	0	0	0	299.78021	50.587173	0	5.9798999	19.545301	55.917152	8.583149	0	27.047791	1.5507339	0	327.86917	0	10.486856	12.71103	72.033905	19.545301	1.5507339	13.672431	10.291858	317.57733	7.7454643	8.583149	69.669998	0.77267516	408.76312	588.21869	7.0500002	4.3057294	-238.42363	-1819.9771	-52.12318	-8.6164999	8.6164999	-1.33718	93.416321	12.042202	-6.6703343	72.517738	0.031379655	-5.77321	0.6748293	7.6038685	0.29828	0.54630822	79.188072	4.8878264	-240.0658	-1797.1868	84.460564	-8.6104803	8.6104803	-2.07898	1.4751258	14089.675	5.5677867	4.2504468	-222.35915	-1784.8076	-57.73016	-8.7016096	8.7016096	-1.19441	736.18457	373.5715	362.61307	639.85028	96.334305	789.35663	766.92664	10.958443	22.429964	0.50744271	0.49255726	0.86914384	0.13085617	1.0722265	1.0417587	452.03476	1.109514	0.034989681	5.6333647	2.2763929	1.0537506	409.64062
0	Clc1[nH0]c([nH0]c(C)c1CCC)NC(=O)N[S+2]([O-])([O-])c1sccc1	172	13	0.46153846	0.85714287	7	3.452745	8.7324829	1301	33	11	38	77.957283	2.0515075	15	9	0.23076923	11	39	1	9	0.23076923	27	0	14.84882	8.1462641	9.4757242	3.5160019	0	374.87299	23	0	13	1	0	0	4	3	0	2	24	17.03517	8.9996357	10.830536	4.2676201	0	0.43892586	5.5849624	116	1.824383	2.0300217	-2.0300217	0.14824387	0.20763265	91.190674	41.842117	0	8.6190128	17.440542	25.92128	10.105608	36.357082	69.285843	16.760487	0	0	0	25.068964	0.77075797	0.43046114	0.073174484	0.22924203	0.56953889	0.15606755	264.05521	147.47238	25.068964	78.536392	195.11923	53.46743	2.029	-2.03	2.029	-2.03	0.14834894	0.20738916	0.77075797	0.43046114	0.073174484	0.22924203	0.56953889	0.15606755	264.05521	147.47238	25.068964	78.536392	195.11923	53.46743	0.14834894	0.20738916	19.326389	8.3927336	5.2349792	18.370913	7.9586806	4.9552379	6.3568788	47.667896	30.492105	9.2504549	5	0	0	2	11	56.948597	0	0	13.757783	197.5472	58.938034	0	2.98909	16.404997	104.58345	6.6407428	0	5.9423227	18.868406	0	54.17416	18.868406	162.83968	8.9773197	72.033905	33.57106	16.404997	5.9423227	22.981623	88.839188	4.8299561	143.7191	101.05	0.90194869	342.59161	415.62561	2.3740001	4.9549813	-191.7211	-1256.3585	-33.888569	-9.5865498	9.5865498	-0.84438002	14.902174	10.36636	-17.023523	5.0497794	0.015067369	-43.876106	0.30935904	1.8978474	2.7124836	-2.736239	22.073303	6.0947452	-194.06595	-1244.3696	79.186241	-9.8905001	9.8905001	-2.2302699	5.1984968	7631.792	4.5120215	5.1963563	-173.01488	-1206.9618	-59.03413	-9.3316498	9.3316498	-1.12512	591.17566	393.91373	197.26195	506.5267	84.648964	799.25092	400.44174	196.65176	398.80917	0.66632265	0.33367738	0.85681248	0.14318749	1.3519686	0.67736506	360.80289	1.2189133	0.038083803	4.4804983	1.6174883	0.87437248	307.54688
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C)c1ccc2ccccc2c1	172.5	17	0.47058824	0.8888889	9	3.7590153	10.679803	6376	80	32	71	115.01168	1.6198828	27	12	0.15789473	33	76	2	12	0.15789473	41	0	24.960587	19.944712	15.36146	10.754541	0	605.67096	44	0	34	0	0	0	3	6	0	1	49	31.009497	23.10372	21.200747	14.760787	0	0.28902414	6.6147099	242	1.2764677	3.5745549	-3.5745549	0.094345666	0.13042673	65.106819	107.33588	0	6.6995511	8.458519	19.342672	18.893101	97.42482	154.41054	0	9.4210396	0	27.133842	40.422638	0.79401267	0.59283012	0.12180033	0.20598736	0.40716988	0.084187038	440.39865	328.8129	67.55648	114.25077	225.83655	46.69429	3.573	-3.5739999	3.573	-3.5739999	0.094318502	0.13038613	0.79401267	0.59283012	0.12180033	0.20598736	0.40716988	0.084187038	440.39865	328.8129	67.55648	114.25077	225.83655	46.69429	0.094318502	0.13038613	33.884216	14.631945	6.9515572	24.536243	10.510195	4.9654307	5.8609252	88.855408	43.720589	16.886065	6	0	0	0	27	79.456665	0	0	0	382.63162	73.342659	0	6.5378399	0	99.640938	17.879154	20.926258	62.365826	12.835588	0	298.82803	0	99.978043	16.376579	116.63013	38.036175	3.1014678	14.641393	16.537073	282.29095	34.359333	106.85732	121.36	0.77449077	554.64941	782.02478	6.0840001	7.9972787	-323.26794	-3138.9229	52.32077	-9.0126495	9.0126495	-0.92891002	104.67008	15.20244	-6.3568673	69.870979	0.15384516	-11.33603	-0.40690669	8.7309723	2.7515705	11.118751	76.227852	8.8255091	-325.26013	-3096.4124	109.47014	-8.8766403	8.8766403	-1.4502	1.8127315	15894.373	5.1227517	8.1867495	-298.03168	-3077.9944	8.8673496	-9.0710001	9.0710001	-1.02197	903.04596	502.85349	400.19247	798.34283	104.70316	1796.6956	1430.288	102.66101	366.40762	0.55684149	0.44315848	0.88405555	0.11594445	1.9895947	1.5838484	602.14624	1.0843388	0.2543022	4.591496	2.6378973	2.3154173	558.5625
0	O1CC2C=3CCCCC=3C1C(C#N)(C#N)C2(C#N)C#N	172.5	7	0.42857143	0.75	4	2.5645633	8.4232798	644	46	0	32	50.37709	1.5742841	12	4	0.11764706	0	34	1	4	0.11764706	29	4	10.887337	8.6902342	6.6888604	5.2700558	0	264.28799	20	0	15	0	0	0	4	1	0	0	22	14.380469	9.6733618	9.7029839	5.9663086	0	0.49991596	5.4594316	112	2.0902128	1.4049149	-1.4049149	0.14511433	0.26258808	38.388474	108.94547	4.9049287	0	0	0	0	37.013794	2.2085397	0	70.969955	0	0	2.503756	0.99054956	0.42537257	0.009450457	0.009450457	0.57462746	0	262.43118	112.69604	2.503756	2.503756	152.23888	0	1.4069999	-1.406	1.4069999	-1.406	0.14498934	0.26244667	0.99054956	0.42537257	0.009450457	0.009450457	0.57462746	0	262.43118	112.69604	2.503756	2.503756	152.23888	0	0.14498934	0.26244667	14.917356	5.3252597	1.6952908	10.41632	3.6415067	1.1415935	1.8965549	39.603516	17.674484	7.2497878	5	0	0	0	15	73.473717	0	0	0	181.57462	0	0	1.952736	0	0	17.468536	211.57066	4.4107962	6.37115	0	0	75.473625	0	6.6041999	10.999887	124.23743	4.4107962	79.246788	0	75.473625	20.926258	0	104.39	0.76074052	264.93494	347.40884	-0.28400001	5.4151702	-140.09151	-966.63599	105.62468	-10.26099	10.26099	-0.17716999	50.980465	9.5858297	-2.5004921	38.665104	0.007586892	-7.219943	-0.59322304	7.27601	0.32330492	-3.9608421	41.165596	5.1499844	-140.22575	-956.51196	121.70299	-10.69385	10.69385	-0.58276999	0.83742368	2042.0453	2.7796745	5.773087	-125.75549	-939.79822	128.64983	-10.46895	10.46895	-0.40189001	450.82355	239.67461	211.14896	439.53217	11.291391	337.22217	296.87543	28.525656	40.346745	0.53163725	0.46836272	0.97495383	0.025046144	0.74801362	0.65851802	265.68738	1.0371861	0.31604984	2.2684345	1.4634204	1.2752756	254.8125
0	O=C1CCC2(C)C(CCC3C4C=CC(=O)C4(C)CCC32)C1	172.5	10	0.5	1	5	2.9431849	8.50912	802	44	0	47	56.14362	1.1945451	26	2	0.039999999	0	50	3	2	0.039999999	47	0	13.230346	12.413849	8.6934891	8.2852402	1	286.41498	21	0	19	0	0	0	0	2	0	0	24	14.828063	12.828063	9.9491606	8.7944603	0	0.49641782	5.5849624	126	1.6250292	1.1495277	-1.1495277	0.14109965	0.25871548	119.77189	8.5307722	8.458519	8.458519	0	0	0	55.761471	49.750259	0	0	0	27.133842	0	0.90234894	0.47737369	0.097651072	0.097651072	0.52262628	0	250.73143	132.64557	27.133842	27.133842	145.2197	0	1.15	-1.149	1.15	-1.149	0.14086956	0.25848565	0.90234894	0.47737369	0.097651072	0.097651072	0.52262628	0	250.73143	132.64557	27.133842	27.133842	145.2197	0	0.14086956	0.25848565	14.583333	4.7468772	1.9262782	12.809166	4.1408291	1.6715046	2.5257411	52.380619	30.339382	8.2724199	2	0	0	0	17	27.133842	0	0	0	209.92751	16.917038	0	3.9433	0	11.375222	47.724434	0	17.643185	0	0	35.286369	132.07884	66.652031	8.1646996	47.724434	0	17.643185	0	0	167.3652	11.375222	66.652031	34.139999	0.68369514	277.86526	418.92206	2.8150001	0.97909039	-148.81729	-1186.3053	-71.618652	-10.15536	10.15536	-0.02777	395.87439	251.49664	-0.75680441	90.041969	0.69531381	-6.6316242	3.8410196	37.400509	0.19736139	13.492031	90.580162	1.2723089	-149.21239	-1167.89	-32.55283	-10.3318	10.3318	-0.13587999	0.23336731	3554.386	3.5227711	0.98402339	-140.49696	-1171.3033	-75.660637	-10.35153	10.35153	-0.14742	495.24652	344.36737	150.87914	425.69763	69.548874	396.02249	173.36012	193.48825	222.66237	0.6953454	0.3046546	0.85956717	0.14043283	0.79964721	0.35004815	312.78021	0.9589119	0.19114445	2.9400835	1.4279097	1.2854065	298.6875
0	O=C1N2CCc3ccccc3C2Cc2ccccc12	172.5	9	0.44444445	0.80000001	5	2.845685	8.2228479	624	35	12	34	44.883511	1.3201032	15	0	0	12	37	1	0	0	24	0	10.672935	9.8174725	6.8108883	5.8087306	0	249.31299	19	0	17	0	0	0	1	1	0	0	22	12.819627	11.242276	9.3433371	7.6910715	0	0.53475124	5.4594316	108	1.5706111	1.1714442	-1.1714442	0.21797441	0.28231406	40.993179	41.534435	0	0	0	12.949531	0	36.28315	85.784325	0	0	0	13.566921	0	0.88526559	0.58687848	0.058702912	0.11473443	0.41312149	0.056031521	204.59509	135.6344	13.566921	26.516451	95.477142	12.949531	1.1720001	-1.17	1.1720001	-1.17	0.21757679	0.282906	0.88526559	0.58687848	0.058702912	0.11473443	0.41312149	0.056031521	204.59509	135.6344	13.566921	26.516451	95.477142	12.949531	0.21757679	0.282906	12.719008	5.0800781	2.0860119	9.2251301	3.6128948	1.4608533	1.7541803	41.823895	19.336105	7.5482955	1	0	0	0	16	13.566921	0	0	0	193.91817	12.949531	0	3.07774	0	8.3830976	0	18.439579	36.604515	37.736813	0	141.14548	3.9819686	0	7.4180498	23.862217	3.1243138	0	16.724268	0	178.88228	23.698362	0	20.309999	0.69780988	231.11154	357.27927	3.1229999	3.5468423	-126.17851	-854.72937	21.17462	-9.3105898	9.3105898	-0.18806	56.891041	4.120141	0.8573069	48.650219	0.072398558	-1.6546382	0.87426406	5.2968888	0.10623961	-2.1228724	47.792915	3.4174716	-126.36736	-848.5495	17.99896	-9.4619999	9.4619999	-0.37379	0.51600879	2611.0674	3.2362092	3.4353366	-117.12144	-836.77588	9.7306099	-9.1054296	9.1054296	-0.31516001	463.70288	281.59369	182.10921	428.46585	35.237045	330.0278	213.06776	99.484474	116.96002	0.60727179	0.39272821	0.92400944	0.075990565	0.71172255	0.459492	265.11075	0.97841746	0.030417208	3.1058702	1.7633746	0.54168022	254.8125
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1OC)c1ccccc1OC	172.5	11	0.45454547	0.83333331	6	3.2946901	8.8795748	1319	39	17	40	69.390259	1.7347564	16	6	0.13953489	17	43	0	6	0.13953489	26	0	14.079035	10.196153	8.3443089	4.1933756	0	340.40698	24	0	17	0	0	0	4	2	0	1	27	16.518297	11.698306	11.813193	5.9663267	0	0.44886449	5.7548876	130	1.4317455	1.8451921	-1.8451921	0.11286759	0.18836042	52.203854	83.106369	13.741035	11.190562	13.166624	0	0	36.764713	81.035141	18.842079	0	3.8753545	0	5.0075121	0.93086487	0.45628607	0.027851807	0.069135129	0.54371393	0.041283324	296.88376	145.5248	8.8828669	22.049492	173.40845	13.166624	1.846	-1.845	1.846	-1.845	0.11267605	0.18861789	0.93086487	0.45628607	0.027851807	0.069135129	0.54371393	0.041283324	296.88376	145.5248	8.8828669	22.049492	173.40845	13.166624	0.11267605	0.18861789	17.415638	7.7091413	3.3599999	13.629498	5.9643822	2.5781519	3.3871474	49.492687	26.243313	9.4417086	2	0	0	1	14	18.842079	0	0	9.4210396	230.63812	46.281738	0	3.1777999	21.999775	52.990814	0	0	3.185575	71.460815	0	146.65897	2.3471277	42.706398	9.3074703	0	57.10236	0.69307917	16.019558	23.401724	141.14548	0	102.98727	61.200001	0.78548282	318.93323	433.37296	3.5179999	7.3963118	-175.82721	-1287.6285	112.13121	-8.1706696	8.1706696	-0.39951	82.157211	21.111553	4.1013379	47.244232	0.026729783	-2.9542725	-0.095170885	6.3139358	0.47867492	7.5559359	43.142895	7.0983028	-177.73096	-1282.7273	51.017208	-8.7677298	8.7677298	-0.35148999	0.88426191	4342.8125	3.5717933	7.7796588	-159.52119	-1256.6946	87.405029	-8.6829395	8.6829395	-0.66088998	567.51892	344.1434	223.37553	554.6875	12.831433	635.2887	412.12787	120.76786	223.16084	0.60639983	0.39360014	0.97739029	0.022609701	1.1194141	0.7261923	348.98956	1.0616982	0.16100377	3.3505726	1.9217786	1.3444265	320.625
0	O=[N+]([O-])c1ccc(cc1)C(=O)N1c2cc(CCC(=O)C)c([N+](=O)[O-])cc2CCC1C	172.5	14	0.5	1	7	3.5639789	9.5360641	2457	51	12	51	84.551697	1.6578765	21	9	0.16981132	12	53	4	9	0.16981132	37	0	16.661009	12.869879	9.5634975	7.2723265	1	411.414	30	0	21	0	0	0	3	6	0	0	32	21.999271	14.26722	14.184448	9.0536804	0	0.37005648	6	156	1.7132375	2.1512091	-2.1512091	0.1276691	0.14184399	119.44402	37.913769	8.458519	0	0	26.348633	0	102.57255	0	0	0	0	94.995941	0	0.68864727	0.50693238	0.24374594	0.31135273	0.49306765	0.067606807	268.38885	197.56848	94.995941	121.34457	192.16495	26.348633	2.1530001	-2.1500001	2.1530001	-2.1500001	0.12772875	0.14186047	0.68864727	0.50693238	0.24374594	0.31135273	0.49306765	0.067606807	268.38885	197.56848	94.995941	121.34457	192.16495	26.348633	0.12772875	0.14186047	24.638672	10.744802	5.8800001	18.151197	7.8260632	4.2483053	4.7350807	59.074654	29.365347	10.778243	2	0	0	0	18	27.133842	0	0	0	238.28308	109.3688	0	4.0060401	3.1243138	25.117626	27.844185	101.87002	33.418941	37.736813	0	105.85911	37.736813	74.922272	10.97873	61.895664	0	104.99433	13.538693	8.2702427	181.33273	10.946395	66.652031	129.02	0.79442728	389.73343	517.87494	3.8369999	5.1218519	-239.12498	-1828.0859	-19.135151	-9.7469196	9.7469196	-1.65561	98.916565	12.026638	-5.4515119	59.375961	0.21649911	-12.527969	2.6101151	7.5836792	0.64311993	17.10367	64.827469	4.219974	-239.73094	-1808.2432	10.53796	-10.03256	10.03256	-1.77535	0.81592083	9149.6006	4.715867	4.7140751	-219.20711	-1792.426	-58.246712	-9.7025003	9.7025003	-1.73352	653.79541	375.17645	278.61896	443.94745	209.84796	807.75488	599.03076	96.55748	208.72411	0.57384378	0.42615619	0.67903113	0.32096887	1.2354857	0.9162358	412.11902	1.1222135	0.075470023	4.0143871	2.1454799	1.1028248	366.60938
0	Fc1ccc(N2C(=O)C3ON=C(C(=O)c4ccc(C)cc4)C3C2=O)cc1	172.5	14	0.5	1	7	3.4340425	9.1042566	1643	45	12	39	67.314346	1.7260089	13	4	0.095238097	12	42	4	4	0.095238097	26	0	13.678887	10.773502	7.9561515	5.842093	0	352.32098	26	0	19	0	1	0	2	4	0	0	29	18.421921	12.430357	12.469234	7.8433366	0	0.42228913	5.8579812	144	1.4474655	2.0742581	-2.0742581	0.12873846	0.1375286	19.270084	45.088024	15.720397	4.9049287	21.408051	12.949531	0	67.767296	51.228157	10.885262	0	17.810995	40.700764	0	0.69821501	0.61219358	0.19013777	0.30178496	0.38780642	0.1116472	214.86415	188.39247	58.511757	92.869339	119.34102	34.357582	2.076	-2.072	2.076	-2.072	0.12861271	0.13754827	0.69821501	0.61219358	0.19013777	0.30178496	0.38780642	0.1116472	214.86415	188.39247	58.511757	92.869339	119.34102	34.357582	0.12861271	0.13754827	19.322235	7.7879934	3.5603333	13.561528	5.382051	2.4332514	2.8072629	48.073311	22.18469	9.1520376	4	0	0	0	15	51.586025	0	0	0	191.89003	53.659042	0	2.5325201	3.1243138	18.961926	65.411842	0	34.644161	19.399862	0	150.26649	0	51.042877	9.0847502	82.805412	34.359974	7.53511	12.839799	11.877766	141.14548	18.961926	33.326015	76.040001	0.81817013	307.73349	430.6207	2.5190001	4.0529947	-207.56061	-1386.5129	-4.5427399	-9.2914495	9.2914495	-0.93905002	89.76638	37.010067	-6.2344794	38.594692	0.30868599	-2.8649449	-0.17678565	5.1687627	0.91115856	8.8609591	44.82917	3.7563579	-207.75104	-1379.0352	-49.878029	-9.5083199	9.5083199	-0.90527999	0.50612283	6345.4087	4.243855	3.786144	-190.20657	-1354.1942	-39.77737	-9.4486504	9.4486504	-0.99135	564.82648	263.22018	301.60632	413.68341	151.1431	546.44507	624.92834	38.386154	78.483231	0.46601951	0.53398049	0.73240793	0.26759207	0.96745652	1.1064075	336.46503	1.1615177	0.084858887	4.1422858	1.6389862	1.2066706	303.32812
0	Clc1ccc(NN=C(C#N)c2scc([nH0]2)c2ccc(C)cc2)cc1	172.5	15	0.46666667	0.875	8	3.6035104	8.842783	1535	33	17	37	61.585407	1.6644704	13	6	0.15384616	17	39	1	7	0.17948718	20	1	14.396432	10.196153	8.4358692	5.1814094	0	352.849	24	0	18	1	0	0	4	0	0	1	26	16.940947	12.112519	11.652199	7.3264999	0	0.43739632	5.7004399	122	1.4150343	1.4562273	-1.4562273	0.12445383	0.17631368	24.015455	53.763638	20.299505	35.079182	0	0	0	69.97583	95.041069	0	31.038883	0	5.6825762	0	0.98303181	0.60239083	0.016968174	0.016968174	0.39760917	0	329.21356	201.73836	5.6825762	5.6825762	133.15778	0	1.455	-1.457	1.455	-1.457	0.12439863	0.17638984	0.98303181	0.60239083	0.016968174	0.016968174	0.39760917	0	329.21356	201.73836	5.6825762	5.6825762	133.15778	0	0.12439863	0.17638984	18.781065	9.087347	5.25	14.162863	6.7623129	3.8694966	3.9905715	49.828308	19.551691	9.976181	3	0	0	1	16	32.846104	0	0	9.4210396	252.23985	28.774267	0	5.1380038	0	37.430504	0	47.661102	4.115149	16.663008	0	166.40442	0	106.50909	9.9851704	0	64.507896	0	20.716896	30.087906	156.96149	2.7567475	103.75235	61.07	0.79409736	334.89615	444.33972	4.677	2.2051632	-168.07909	-1081.4072	158.86479	-8.5326595	8.5326595	-1.11745	65.197929	12.947822	0.84136021	44.320545	0.000096	-2.880481	0.57427084	3.6753912	0.55189973	3.679801	43.479187	2.1139774	-168.84937	-1080.4932	136.37408	-8.8747196	8.8747196	-1.30598	0.50909102	9296.498	5.1329288	2.0026155	-150.94693	-1050.8708	155.95569	-8.7811403	8.7811403	-1.48252	620.61359	304.297	316.31659	616.17651	4.4370804	442.75214	460.87329	12.019597	18.121147	0.49031636	0.50968367	0.99285048	0.007149505	0.71341032	0.74260908	359.71481	1.0507321	0.001558241	5.2626944	1.5496	0.20774257	335.8125
0	Clc1ccccc1C1N(N=C(C1)c1ccc2ccccc2c1)C(=O)C	172.5	12	0.5	1	6	3.3330481	9.0038128	1470	41	16	42	62.751797	1.4940904	17	4	0.088888891	17	45	2	4	0.088888891	26	0	14.571879	12.13531	8.6196947	6.9432111	0	348.83298	25	0	21	1	0	0	2	1	0	0	28	17.38854	14.104083	12.13103	9.4931669	0	0.43513325	5.8073549	136	1.4307021	1.3938515	-1.3938515	0.17271876	0.19479896	53.295666	61.030144	0	0	12.949531	0	0	33.343967	139.87608	0	9.4210396	0	13.566921	0	0.91802841	0.60654747	0.041940089	0.081971616	0.39345253	0.040031523	296.96689	196.20801	13.566921	26.516451	127.27534	12.949531	1.3940001	-1.391	1.3940001	-1.391	0.17288379	0.19554277	0.91802841	0.60654747	0.041940089	0.081971616	0.39345253	0.040031523	296.96689	196.20801	13.566921	26.516451	127.27534	12.949531	0.17288379	0.19554277	18.367348	7.9349999	3.8399999	13.775604	5.8745518	2.8152833	3.23702	53.477482	21.942518	10.130356	2	0	0	0	20	22.987961	0	0	0	268.74579	19.649082	0	5.3126001	0	11.017323	23.862217	0	6.37115	16.663008	0	202.72156	22.850374	72.474655	10.2266	23.862217	19.664799	0	10.353119	8.6465349	212.94344	8.0155315	72.474655	32.669998	0.74570686	323.48334	467.78836	5.5219998	4.1473966	-174.67178	-1263.3755	83.332008	-8.4930897	8.4930897	-0.54536003	77.079178	9.8979778	-0.55541748	53.326508	0.047641344	-1.947963	0.5010038	6.114192	0.23842047	7.191853	53.881924	3.5072219	-174.07413	-1251.0624	56.494339	-8.49296	8.49296	-0.58978999	0.79114681	5987.7524	4.1430783	4.2553854	-159.70613	-1237.3625	59.629292	-8.5711498	8.5711498	-0.68149	595.14703	304.2475	290.89957	550.04858	45.098446	424.121	404.64127	13.347945	19.479734	0.51121402	0.48878601	0.92422301	0.075776979	0.7126323	0.67990136	359.63818	1.0440195	0.10519331	3.894762	1.7449875	1.2632084	334.125
0	O=[N+]([O-])c1ccc(cc1)C(=O)OCCc1ccc(cc1)CCOC(=O)c1ccc([N+](=O)[O-])cc1	172.5	23	0.47826087	0.91666669	12	4.30618	9.8089695	4849	49	18	54	88.286263	1.6349308	20	12	0.21428572	18	56	4	12	0.21428572	34	0	17.917044	13.75663	10.242565	7.6712084	0	464.42999	34	0	24	0	0	0	2	8	0	0	36	24.501425	15.93251	16.329407	10.382143	0	0.33644459	6.1699252	168	1.2027857	2.6742568	-2.6742568	0.10987121	0.1163339	70.498238	106.20483	0	0	0	42.816101	0	70.839325	49.019615	0	0	0	94.995941	5.0075121	0.67495322	0.50039059	0.22760047	0.32504675	0.49960944	0.097446285	296.56201	219.86238	100.00345	142.81955	219.51917	42.816101	2.678	-2.6700001	2.678	-2.6700001	0.10978342	0.1164794	0.67495322	0.50039059	0.22760047	0.32504675	0.49960944	0.097446285	296.56201	219.86238	100.00345	142.81955	219.51917	42.816101	0.10978342	0.1164794	28.569445	14.666667	9.4363852	20.234215	10.270559	6.5554461	6.1122561	64.191856	30.12414	12.154559	2	0	0	0	22	27.133842	0	0	0	282.32611	115.68571	0	4.30194	0	29.662161	21.999775	143.72253	60.466732	37.736813	0	211.71822	0	5.513495	12.06078	83.895439	0	101.87002	12.7423	5.513495	249.45502	57.343445	0	144.24001	0.80507594	439.38156	576.87726	5.4099998	1.989553	-273.9968	-1895.6099	-90.294792	-9.4955702	9.4955702	-1.70368	97.07074	17.920193	-4.4059248	73.808868	0.008111898	-11.416925	2.5657098	6.2799535	3.39974	-3.5120957	78.21479	2.1858807	-274.65384	-1878.4727	-45.337582	-9.62185	9.62185	-1.79356	0.11886171	27673.865	7.719244	2.0311267	-252.33321	-1860.8613	-103.99159	-9.5784597	9.5784597	-1.75697	775.25287	436.70905	338.54385	537.36316	237.88972	1169.5068	903.91211	98.165192	265.59473	0.5633117	0.43668827	0.69314563	0.30685437	1.5085487	1.1659577	466.42264	1.1431683	0.018472522	6.961329	1.1818119	0.94613963	406.26562
0	N(=Nc1ccc(cc1)c1ccc(NNc2ccccc2)cc1)c1ccccc1	172.5	19	0.47368422	0.89999998	10	3.9906566	9.2504892	2646	38	24	48	63.600536	1.3250113	20	6	0.11764706	24	51	1	7	0.13725491	26	0	15.286732	13.392304	9.1113148	7.7141018	1	364.452	28	0	24	0	0	0	4	0	0	0	31	19.020451	16.192024	13.865306	11.232313	0	0.39893496	5.9541965	142	1.0792145	1.6559354	-1.6559354	0.088802531	0.1337422	13.399102	90.176048	17.238026	0	0	0	0	102.45631	122.54904	18.842079	0	7.7507091	0	0	0.97918779	0.67559206	0.020812228	0.020812228	0.32440791	0	364.66061	251.59814	7.7507091	7.7507091	120.81318	0	1.654	-1.658	1.654	-1.658	0.08887545	0.13329312	0.97918779	0.67559206	0.020812228	0.020812228	0.32440791	0	364.66061	251.59814	7.7507091	7.7507091	120.81318	0	0.08887545	0.13329312	21.240376	11.4075	6.7600002	14.150249	7.474709	4.3773727	3.7774642	59.975861	23.184139	11.355042	2	0	0	2	20	18.842079	0	0	18.842079	288.96997	26.798204	0	7.2080002	0	35.776459	0	0	0	33.326015	0	323.94846	0	11.02699	11.61834	0	33.326015	0	0	53.174599	317.57733	0	0	48.779999	0.6882332	372.41132	529.54724	6.96	1.5165586	-180.88811	-1305.0292	193.36946	-8.4419699	8.4419699	-0.45890999	94.307663	7.132144	-0.59827369	62.588154	0.032710563	-0.80712283	-0.90278441	6.3833351	0.36347768	19.074106	63.186428	1.7251519	-181.07722	-1301.8361	168.11722	-8.5918398	8.5918398	-0.46338999	0.030123303	13228.224	6.0246329	1.4235873	-164.63144	-1276.4991	174.67351	-8.4317703	8.4317703	-0.53044999	705.04547	384.74142	320.30405	700.44586	4.5996161	636.3623	531.06409	64.437363	105.29819	0.54569733	0.4543027	0.99347615	0.006523858	0.90258336	0.75323385	415.02127	0.96415871	0.035784345	6.1080823	1.3761719	1.1554507	378
0	O=C(Nc1ccc(cc1)c1ccc2[nH0][nH0]([nH0]c2c1)c1ccccc1)C	172.8	15	0.46666667	0.875	8	3.633672	8.9485102	1677	37	21	41	61.221069	1.4931968	16	5	0.11363637	22	44	1	5	0.11363637	21	0	13.678092	11.428204	7.9950294	6.2200847	0	328.375	25	0	20	0	0	0	4	1	0	0	28	17.225405	13.526733	12.186673	8.8264999	0	0.43513325	5.8073549	134	1.258334	1.6143858	-1.6143858	0.13759699	0.20216045	38.243385	57.884182	13.399102	8.6190128	12.949531	0	0	77.946503	73.529427	19.941669	0	0	13.566921	0.13689101	0.91571176	0.58542591	0.043336786	0.084288239	0.41457409	0.040951457	289.56329	185.12141	13.703812	26.653343	131.09521	12.949531	1.614	-1.617	1.614	-1.617	0.13754646	0.20160791	0.91571176	0.58542591	0.043336786	0.084288239	0.41457409	0.040951457	289.56329	185.12141	13.703812	26.653343	131.09521	12.949531	0.13754646	0.20160791	18.367348	8.3471403	4.4659748	12.115672	5.4012947	2.8483176	2.6176126	51.070686	21.089312	9.763586	3	0	0	1	15	32.409	0	0	5.6825762	223.52747	40.847324	0	4.0458999	0	58.249599	23.862217	0	0	0	0	225.13438	0	36.082764	9.8604698	23.862217	34.980064	0	0	34.18367	211.71822	5.2587838	33.326015	59.810001	0.725963	316.21661	452.33023	3.964	3.3831549	-170.1844	-1160.8528	146.98158	-8.5318298	8.5318298	-0.91241002	79.265961	15.816433	-3.6781051	50.189445	0.005106218	-1.5334841	-0.88437498	7.1611934	0.19099413	6.978157	53.86755	3.0759478	-170.46352	-1154.7517	97.032997	-8.5812998	8.5812998	-0.88442999	0.55306745	8564.9346	5.107131	3.4106495	-154.18207	-1133.2351	105.54392	-8.5372	8.5372	-1.15249	608.90649	355.83682	253.06969	566.24243	42.664074	574.32062	409.21368	102.76714	165.10696	0.58438665	0.41561335	0.92993331	0.070066705	0.94320005	0.67204678	352.98111	1.0336924	0.015976643	5.3771367	1.417753	0.6796633	317.67188
0	Clc1ccccc1C=Nc1cc2NC(Cc2cc1C=Cc1ccccc1)c1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	173	14	0.71428573	2.5	4	3.5966055	10.014453	3519	73	30	74	126.50208	1.7094877	26	9	0.11538462	30	78	5	11	0.14102565	43	0	25.728264	19.408813	14.785254	11.207954	0	664.07397	48	0	35	1	0	0	5	7	0	0	52	34.208168	23.061903	23.100264	15.756718	0	0.26537687	6.7004399	248	0.0000000111	3.5842772	-3.5842772	0.087518178	0.097480483	44.059025	137.13196	8.6190128	0	18.782692	6.6995511	13.399102	52.091644	213.4055	0	0	0	107.61261	7.7675405	0.74693334	0.62483084	0.18928164	0.25306666	0.37516913	0.063785017	455.30713	380.87729	115.38015	154.26149	228.69133	38.881344	3.5829999	-3.582	3.5829999	-3.582	0.087636061	0.0974316	0.74693334	0.62483084	0.18928164	0.25306666	0.37516913	0.063785017	455.30713	380.87729	115.38015	154.26149	228.69133	38.881344	0.087636061	0.0974316	39.213017	19.184414	11.009365	28.003853	13.595384	7.7604837	7.9317317	92.230621	34.591381	17.863459	2	0	0	2	33	5.6825762	0	0	5.6825762	416.20593	143.74942	13.566921	9.2088699	25.385227	39.267601	17.214357	152.80502	15.927875	35.653934	0	321.07791	39.268337	58.175812	18.554871	21.256849	42.170757	152.80502	25.153271	35.295094	336.44571	35.286369	56.363003	182.08	0.80305666	609.56866	826.93292	9.8009996	0.70178199	-367.6041	-3468.0063	151.35071	-8.1985903	8.1985903	-2.4668901	148.33208	28.150585	-17.055477	82.609062	0.14902525	-3.8293533	2.771569	9.9332829	6.0776114	24.718557	99.664536	1.2633567	-367.40945	-3416.8008	169.97505	-8.5131102	8.5131102	-2.59007	0.35394302	23852.023	5.9931393	0.38119549	-334.75171	-3412.6472	91.730453	-8.3009596	8.3009596	-2.4537499	912.69238	446.37775	466.31461	701.99951	210.69287	1599.3715	1670.3389	19.936836	70.967369	0.48907802	0.51092201	0.76915234	0.23084763	1.7523665	1.8301226	658.6358	1.1267726	0.064948641	5.5157785	2.6057601	1.4056975	589.35938
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(ON2CCc3cc(OC)c(OCc4ccccc4)cc3C2CC(C)C)c([N+](=O)[O-])c1	173	17	0.47058824	0.8888889	9	3.8152053	10.384584	5283	68	18	68	114.43024	1.6827978	28	14	0.1971831	18	71	3	14	0.1971831	50	0	22.142368	16.679279	12.519626	8.6870642	1	552.53998	40	0	27	0	0	0	4	9	0	0	43	28.973963	18.543242	19.082626	11.036843	0	0.302118	6.4262648	208	1.51474	3.2926588	-3.2926588	0.095930889	0.10487945	93.639999	118.67195	16.917038	0	0	15.158071	13.399102	48.538052	98.769875	0	0	5.9023595	101.79314	5.0075121	0.72719008	0.50214833	0.21765864	0.27280992	0.4978517	0.05515128	376.53693	260.01096	112.70302	141.26019	257.78616	28.557173	3.2969999	-3.2909999	3.2969999	-3.2909999	0.095844708	0.10483136	0.72719008	0.50214833	0.21765864	0.27280992	0.4978517	0.05515128	376.53693	260.01096	112.70302	141.26019	257.78616	28.557173	0.095844708	0.10483136	32.904274	15.134642	8.3481255	25.170622	11.493011	6.3071299	7.2321553	77.808205	40.785797	14.144082	1	0	0	0	24	0	0	0	0	338.34457	158.17723	0	6.2999701	33.21854	26.995495	0	171.2446	13.967521	54.252274	0	158.78867	22.850374	111.57881	14.37232	21.256849	38.957188	157.21582	29.268978	8.2702427	217.45172	18.439579	102.0359	168.39	0.80633664	517.79712	685.24725	6.20474	3.9427176	-326.98932	-2971.75	29.23262	-9.1044998	9.1044998	-2.44788	120.47317	22.93714	-14.813104	70.250885	0.16562419	-6.3338165	2.7857583	9.6319923	0.94247681	14.701767	85.063988	4.4739208	-327.89844	-2932.9053	60.49649	-9.1176996	9.1176996	-2.63816	0.53687263	14582.177	5.1372337	4.6575823	-299.68433	-2916.8154	-21.22913	-9.3540297	9.3540297	-2.4918301	810.93011	454.97385	355.95624	589.36487	221.56522	1500.0488	1171.452	99.017601	328.59677	0.56105185	0.43894812	0.72677642	0.27322358	1.8497881	1.4445783	552.48322	1.112765	0.17766993	4.3016343	2.270041	1.8131782	496.54688
0	BrCC(=O)c1ccc(cc1)C(=O)CBr	173	9	0.44444445	0.80000001	5	2.8822553	7.2787538	327	19	6	22	36.888214	1.6767371	8	4	0.18181819	6	22	2	4	0.18181819	14	0	10.468033	5.7236147	6.2141824	3.0284741	1	319.97998	14	2	10	0	0	0	0	2	0	0	14	10.552042	6.5520415	6.6850705	4.1161566	0	0.59167278	4.8073549	64	2.3305433	0.95133561	-0.95133561	0.18234196	0.30607128	21.478622	34.551506	0	16.917038	0	0	0	0	136.26932	0	0	0	27.133842	0	0.88519651	0.69136	0.11480349	0.11480349	0.30864003	0	209.21648	163.40315	27.133842	27.133842	72.947166	0	0.94599998	-0.95200002	0.94599998	-0.95200002	0.18287526	0.30567226	0.88519651	0.69136	0.11480349	0.11480349	0.30864003	0	209.21648	163.40315	27.133842	27.133842	72.947166	0	0.18287526	0.30567226	12.071428	5.7777777	3.2727273	12.564275	6.0331249	3.4257953	5.4144168	30.638344	13.241656	6.2495098	2	0	0	0	10	27.133842	0	0	0	186.60509	16.917038	0	2.8418	0	11.375222	0	37.475868	54.095581	0	0	70.572739	0	91.908188	6.2691002	47.724434	0	0	6.37115	0	70.572739	48.851093	91.908188	34.139999	1.115226	236.35033	286.9194	2.8800001	2.5874999	-118.70338	-563.39294	-35.790932	-10.35811	10.35811	-1.32577	39.640274	6.9271083	0.31745124	25.896843	0.004706455	-3.2564838	0.87536919	2.1276572	0.3305662	3.8085887	25.579391	2.7992795	-118.41087	-559.6734	-37.074741	-10.12089	10.12089	-1.36742	0.50853419	4639.5781	3.8078325	2.5933435	-112.82738	-558.62061	-35.857311	-10.3739	10.3739	-1.42325	437.70694	151.34702	286.35992	380.37857	57.328388	143.17429	272.61465	135.01291	129.44037	0.34577248	0.6542275	0.86902565	0.13097437	0.32710078	0.62282461	243.03084	1.4670621	0.038154151	2.9110377	1.2930583	0.56861556	218.10938
0	O=C(O)C(C)(c1ccccc1)c1ccccc1	173	8	0.5	1	4	2.6970255	7.9155951	474	28	12	31	39.673759	1.2797986	14	5	0.15625	12	32	1	5	0.15625	19	0	9.6289644	8.7735023	5.4990983	5.0713673	0	226.27499	17	0	15	0	0	0	0	2	0	0	18	12.303119	10.303119	8.1537189	6.9990187	0	0.54234898	5.1699252	86	2.1275253	1.2900618	-1.2900618	0.21263285	0.25607935	12.796158	42.653858	0	0	10.324173	14.708499	0	23.164757	122.54904	0	0	0	13.566921	7.7675405	0.8126815	0.67485809	0.086189069	0.18731853	0.32514194	0.10112946	201.16382	167.04826	21.334461	46.367134	80.482689	25.032671	1.2920001	-1.288	1.2920001	-1.288	0.21207431	0.25621119	0.8126815	0.67485809	0.086189069	0.18731853	0.32514194	0.10112946	201.16382	167.04826	21.334461	46.367134	80.482689	25.032671	0.21207431	0.25621119	13.432098	5.7600002	2.7128029	9.3428564	3.9062507	1.8027228	2.1467965	37.339104	16.262897	6.8457513	2	0	0	2	14	0	0	0	0	191.91048	14.708499	27.133842	3.0771999	0	7.7454643	23.862217	25.385227	6.37115	0	0	176.43184	0	33.326015	6.6973801	23.862217	0	25.385227	6.37115	0	176.43184	7.7454643	33.326015	37.299999	0.69232732	247.53094	326.8324	4.322	4.4929109	-119.39991	-756.25592	-34.515991	-9.5447598	9.5447598	-0.082050003	56.321083	3.8309402	1.1349329	42.843063	0.077761039	-2.4512308	0.47049093	8.306921	0.29276684	0.79190737	41.70813	4.4104867	-119.62854	-747.95197	-18.924391	-9.3951101	9.3951101	-0.26051	0.67263198	1830.2904	2.8440795	4.3706002	-111.87036	-742.2829	-38.907398	-9.6679602	9.6679602	-0.20200001	437.16907	230.14351	207.02556	367.34592	69.823143	297.34543	266.64893	23.117962	30.696508	0.5264405	0.47355947	0.84028345	0.15971656	0.68016118	0.60994458	254.62677	0.96466821	0.33722344	2.4032011	1.5764585	1.3955616	234.5625
0	Clc1ccc(cc1)C(=O)C1=NOC2C(=O)N(C(=O)C12)c1ccccc1[N+](=O)[O-]	173	13	0.46153846	0.85714287	7	3.4408474	9.3324633	1957	50	12	38	70.878654	1.8652277	10	4	0.097560972	12	41	5	4	0.097560972	24	0	14.698526	9.7735023	8.428854	5.3480763	0	399.746	28	0	18	1	0	0	3	6	0	0	31	19.999271	11.430357	13.396754	7.2828231	0	0.39893496	5.9541965	154	1.4964799	2.3657093	-2.3657093	0.12460997	0.12058531	23.248575	42.416508	13.399102	4.9049287	21.408051	19.649082	0	61.274521	54.091755	10.885262	0	5.9023595	74.631813	0	0.63355356	0.62320149	0.24271028	0.36644641	0.37679851	0.12373614	210.22066	206.78571	80.534172	121.5913	125.02625	41.057133	2.3670001	-2.3659999	2.3670001	-2.3659999	0.12463033	0.12045646	0.63355356	0.62320149	0.24271028	0.36644641	0.37679851	0.12373614	210.22066	206.78571	80.534172	121.5913	125.02625	41.057133	0.12463033	0.12045646	21.240376	8.6257086	3.8797061	15.651756	6.2788596	2.7996032	3.5098279	48.639931	19.378071	9.6148462	4	0	0	0	14	51.586025	0	0	0	177.47328	94.289642	0	2.4015999	3.1243138	26.047543	65.411842	50.935009	31.458588	19.399862	0	144.64609	0	44.66214	9.7509899	89.891029	19.399862	58.470116	9.6542244	9.014102	141.14548	18.961926	39.148643	121.86	0.9025501	331.81195	442.90726	2.5929999	5.7301884	-231.99289	-1601.7407	50.846958	-10.10613	10.10613	-1.27066	109.94102	39.07029	-4.6673641	42.001255	1.0432397	-8.5565863	0.093772739	5.4230924	1.1578641	22.309372	46.668617	6.1341548	-231.6893	-1584.8978	14.73991	-10.17103	10.17103	-1.2250299	1.3372571	7580.6895	4.3547406	5.9410577	-210.06621	-1564.1698	3.25333	-9.8603401	9.8603401	-1.25501	581.84943	224.98279	356.86661	405.24451	176.6049	532.53424	844.34644	131.88382	311.81213	0.38666841	0.61333156	0.69647658	0.30352339	0.91524416	1.4511425	351.46478	1.2451328	0.083684854	3.9527237	1.6091635	1.1434572	321.04688
0	O=[N+]([O-])c1cccc(N2C(=O)C3ON=C(C(=O)c4ccccc4)C3C2=O)c1	173	13	0.46153846	0.85714287	7	3.4288337	9.223278	1797	47	12	38	66.044182	1.7380049	11	4	0.097560972	12	41	5	4	0.097560972	24	0	13.641983	9.850853	7.945241	5.4314094	0	365.30099	27	0	18	0	0	0	3	6	0	0	30	19.129028	11.560114	12.986071	7.4494896	0	0.41024774	5.9068904	148	1.4701552	2.3349037	-2.3349037	0.11696312	0.12217626	30.983734	53.381447	6.6995511	4.9049287	21.408051	19.649082	0	12.254904	73.529427	10.885262	0	5.9023595	74.631813	0	0.61305064	0.56392914	0.25629008	0.38694933	0.43607089	0.13065927	192.63925	177.20377	80.534172	121.5913	137.02679	41.057133	2.336	-2.3329999	2.336	-2.3329999	0.11686644	0.12216031	0.61305064	0.56392914	0.25629008	0.38694933	0.43607089	0.13065927	192.63925	177.20377	80.534172	121.5913	137.02679	41.057133	0.11686644	0.12216031	20.280001	8.3935947	3.7732427	13.925999	5.6730728	2.5202694	2.9260447	47.126724	20.051277	9.1208296	4	0	0	0	13	51.586025	0	0	0	159.18008	94.289642	0	1.7219	3.1243138	26.047543	65.411842	50.935009	31.458588	19.399862	0	158.78867	0	5.513495	9.2159901	89.891029	19.399862	58.470116	9.6542244	5.513495	158.78867	18.961926	0	121.86	0.8556034	314.23056	426.95132	2.04	6.7153831	-216.38603	-1463.2507	53.235119	-10.06143	10.06143	-1.2313	97.225281	39.249336	-7.4603868	41.973873	0.28298685	-6.3283849	0.47350743	5.4188266	0.75166124	9.8267508	49.434261	5.8763747	-216.9245	-1452.4592	46.55278	-10.03621	10.03621	-1.24629	1.2087239	6831.7095	4.3245335	6.616025	-197.00415	-1429.9926	5.54737	-10.02925	10.02925	-1.29967	566.10162	259.05945	307.04218	364.22278	201.87885	605.16284	716.32941	47.982735	111.16654	0.45762002	0.54237998	0.64338762	0.35661238	1.0690004	1.2653725	334.48932	1.2161498	0.078809284	4.1092081	1.5516531	1.1535776	300.375
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(O)c(OC)c1)c1ccc(OC)cc1	173.2	14	0.5	1	7	3.5220003	8.9688196	1583	40	17	41	73.417877	1.7906799	16	7	0.15909091	17	44	0	7	0.15909091	27	0	14.448898	10.118802	8.4726162	4.0980763	0	356.40601	25	0	17	0	0	0	4	3	0	1	28	17.38854	11.568549	12.190203	5.7659864	0	0.43513325	5.8073549	136	1.3405682	2.0773005	-2.0773005	0.10466547	0.17198698	52.203854	68.173927	30.658073	11.190562	23.490797	0	0	75.737961	32.015522	18.842079	0	3.8753545	0	12.775052	0.8779766	0.43544683	0.050614804	0.1220234	0.5645532	0.071408592	288.82199	143.24597	16.650408	40.141205	185.71721	23.490797	2.0769999	-2.079	2.0769999	-2.079	0.10447761	0.17171717	0.8779766	0.43544683	0.050614804	0.1220234	0.5645532	0.071408592	288.82199	143.24597	16.650408	40.141205	185.71721	23.490797	0.10447761	0.17171717	18.367348	7.9349999	3.7040815	14.525844	6.2099404	2.8760831	3.6081848	50.294689	26.243313	9.5764122	3	0	0	2	13	18.842079	0	0	9.4210396	214.82964	54.740257	13.566921	2.8834	47.385002	52.990814	0	0	3.185575	71.460815	0	129.01579	2.3471277	47.949825	9.4739504	0	82.487587	0.69307917	21.262987	23.401724	123.50229	0	102.98727	81.43	0.80653971	328.9632	441.89517	3.2490001	6.6359491	-189.73695	-1302.6771	64.052147	-8.3873501	8.3873501	-0.74523997	83.051933	25.31168	2.1645133	46.90707	0.042363122	-2.9710248	-0.26029593	6.3358068	0.32385558	4.7153087	44.742554	6.1186028	-191.71994	-1298.8356	1.59243	-8.7435598	8.7435598	-0.60170001	0.53916246	7221.4336	4.5013127	7.0504684	-172.27283	-1270.7437	38.15831	-8.74755	8.74755	-0.92707998	597.87848	377.84787	220.03062	530.84418	67.034309	784.79004	457.44366	157.81725	327.34634	0.63198102	0.36801895	0.88787973	0.11212029	1.3126246	0.76511145	356.61847	1.1174791	0.062699124	4.5834899	1.7358578	1.1476964	318.9375
0	N1c2ccccc2C(c2ccccc2)C1c1ccccc1	173.2	9	0.44444445	0.80000001	5	2.9284089	8.5277901	847	33	18	38	43.495815	1.1446267	17	2	0.048780486	18	41	0	2	0.048780486	23	0	11.737604	11.237604	7.3867512	6.8480763	0	271.36301	21	0	20	0	0	0	1	0	0	0	24	14.070704	13.363597	10.432653	9.6161566	0	0.49641782	5.5849624	114	1.5412359	1.1885213	-1.1885213	0.10798454	0.23542432	14.110898	63.980789	8.6190128	0	0	0	0	18.880524	159.31375	0	0	0	0.13689101	0	0.99948353	0.67284149	0.000516488	0.000516488	0.32715851	0	264.90497	178.33116	0.13689101	0.13689101	86.710701	0	1.189	-1.186	1.189	-1.186	0.10765349	0.23608769	0.99948353	0.67284149	0.000516488	0.000516488	0.32715851	0	264.90497	178.33116	0.13689101	0.13689101	86.710701	0	0.10765349	0.23608769	14.583333	6.6299357	2.933454	10.10347	4.5010395	1.9605526	2.1655293	47.635483	19.244518	8.7158909	0	0	0	1	19	0	0	0	5.6825762	236.85263	6.6995511	0	5.0808001	0	18.01075	0	0	9.5567245	0	4.4107962	247.00458	3.9819686	2.7567475	8.76437	0	0	0	17.94949	20.767498	247.00458	0	0	12.03	0.6617527	265.04187	410.06708	5.013	1.4140671	-130.08643	-963.3125	94.713867	-8.1025	8.1025	0.35411999	79.999809	16.583	0.76297462	45.754761	0.043497112	0.11101005	0.096236505	6.1522336	0.15678571	11.370076	44.991787	1.3825639	-130.20605	-957.40369	89.259598	-8.1829796	8.1829796	0.10042	0.10371187	2741.3472	3.1783864	1.477071	-121.0814	-945.75714	86.804642	-8.0026703	8.0026703	0.16985001	508.41464	313.44635	194.96831	506.57248	1.842163	372.68771	231.23241	118.47804	141.45531	0.61651713	0.38348284	0.99637663	0.003623348	0.7330389	0.45481068	309.35367	0.9295243	0.22337152	2.7056379	1.9468844	1.2787439	291.9375
0	O(CC)c1ccc(cc1)c1ccc(OCC)cc1	173.5	13	0.46153846	0.85714287	7	3.3363006	7.9838791	701	24	12	36	45.058651	1.2516291	18	7	0.1891892	12	37	0	7	0.1891892	25	0	10.849512	10.033015	6.2925467	5.3069482	0	242.31799	18	0	16	0	0	0	0	2	0	0	19	12.794683	11.380469	8.8300295	7.0135331	0	0.52150291	5.2479277	86	1.6891903	1.1383139	-1.1383139	0.066939346	0.30304807	25.592316	98.004257	0	0	0	0	0	90.932053	49.019615	0	0	0	0	5.0075121	0.98135394	0.53977311	0.01864608	0.01864608	0.46022686	0	263.54825	144.95918	5.0075121	5.0075121	123.59657	0	1.132	-1.14	1.132	-1.14	0.067137808	0.30263159	0.98135394	0.53977311	0.01864608	0.01864608	0.46022686	0	263.54825	144.95918	5.0075121	5.0075121	123.59657	0	0.067137808	0.30263159	14.409972	7.5555553	4.2666669	10.856484	5.589323	3.1138031	3.3711331	41.766273	23.509726	7.4478941	0	0	0	0	14	0	0	0	0	233.81888	21.924551	0	4.151	21.999775	0	0	41.852516	0	0	0	147.51663	0	77.138885	7.4215999	0	21.999775	0	10.486856	6.37115	141.14548	41.852516	66.652031	18.459999	0.66775733	268.55576	362.8833	4.46	2.2310083	-127.33762	-780.82245	-39.113529	-8.4611702	8.4611702	0.13689999	55.025803	12.831114	-2.0707064	38.632786	0.001828007	1.2039353	0.15814053	3.8833699	0.06932541	-0.48143783	40.703495	1.9464784	-127.67452	-774.36005	-41.344372	-8.4216204	8.4216204	-0.05858	0.56387872	4355.5127	4.2396188	1.9912574	-119.67001	-766.54712	-36.457069	-8.61168	8.61168	0.0073	528.7019	351.15558	177.54633	517.43402	11.267879	397.50809	202.40282	173.60924	195.10529	0.66418445	0.33581558	0.97868764	0.021312347	0.75185674	0.38282976	295.15067	0.94939405	0.020604817	4.70327	1.2126646	0.67512518	255.23438
0	O=C1C=CC2CCC1(C)C2(C)C	173.5	4	0.25	0.33333334	3	1.8640336	6.9308162	157	24	0	28	32.552189	1.1625782	16	3	0.10344828	0	29	2	3	0.10344828	27	0	8.054513	7.6462646	4.7099428	4.5058188	1	164.248	12	0	11	0	0	0	0	1	0	0	13	8.9831276	7.9831276	5.4829988	4.9056487	0	0.68129086	4.7004399	70	2.3823473	0.67774129	-0.67774129	0.23926529	0.43097162	59.715405	8.5307722	0	8.458519	0	0	0	29.65753	68.49794	0	0	0	13.566921	0	0.92799908	0.59292108	0.072000906	0.072000906	0.40707892	0	174.86017	111.72239	13.566921	13.566921	76.704697	0	0.68199998	-0.676	0.68199998	-0.676	0.23753665	0.43195266	0.92799908	0.59292108	0.072000906	0.072000906	0.40707892	0	174.86017	111.72239	13.566921	13.566921	76.704697	0	0.23753665	0.43195266	8.5917158	2.2727273	0.87890625	7.3780284	1.9222025	0.73449099	1.1818386	30.830688	18.449312	4.8870049	1	0	0	0	10	13.566921	0	0	0	153.66786	8.458519	0	2.5678	0	5.6876111	23.862217	0	4.4107962	0	0	35.286369	37.736813	99.978043	4.8758998	23.862217	0	4.4107962	0	0	73.023178	5.6876111	99.978043	17.07	0.6567241	188.42708	250.10199	2.1140001	2.828841	-84.507851	-518.68634	-26.292521	-9.6360598	9.6360598	0.77000999	303.8858	178.11319	0.22874232	70.23037	0.18002848	-2.2885804	-1.1845959	47.707748	0.17576975	9.3874407	69.891953	4.1841826	-84.633736	-487.11874	55.723949	-8.5210304	8.5210304	-0.38756999	0.58226711	746.38898	2.1317317	2.6739023	-79.955315	-509.61877	-35.226582	-9.8323898	9.8323898	0.65123999	347.03354	233.87523	113.15831	312.46918	34.564381	159.50291	76.495018	120.71692	83.007889	0.67392689	0.32607311	0.90040046	0.09959954	0.45961812	0.22042543	192.9547	0.91391689	0.47484422	1.6886071	1.4699664	1.1636013	179.71875
0	N1(CCCC1)c1cc(N2CCCC2)cc(c1)c1ccccc1	173.5	9	0.44444445	0.80000001	5	3.0455201	8.6557455	1012	30	12	46	55.60619	1.2088301	24	3	0.06122449	12	49	0	3	0.06122449	37	0	13.170084	12.275657	8.6048594	6.8927345	0	292.42599	22	0	20	0	0	0	2	0	0	0	25	14.77781	13.62311	10.898979	8.5993195	0	0.47938794	5.643856	118	1.4521073	1.1250117	-1.1250117	0.057681706	0.24359109	134.41458	34.123089	0	0	0	0	0	75.987045	61.274521	0	0	0	0	0	1	0.44886172	0	0	0.55113828	0	305.79922	137.26157	0	0	168.53766	0	1.127	-1.127	1.127	-1.127	0.057675242	0.24312334	1	0.44886172	0	0	0.55113828	0	305.79922	137.26157	0	0	168.53766	0	0.057675242	0.24312334	15.5232	7.2664361	3.5916824	12.359286	5.7182121	2.8025453	3.21241	53.40303	30.196968	9.1222916	0	0	0	0	18	0	0	0	0	275.31705	13.399102	0	4.5539999	6.2486277	0	0	73.758316	0	0	0	147.51663	75.473625	5.513495	9.4771996	0	0	6.2486277	0	11.884645	216.61909	73.758316	0	6.48	0.65377146	305.79922	447.29086	4.8709998	2.0504596	-143.29134	-1089.0905	60.460651	-7.7993398	7.7993398	0.32146001	78.593056	26.620935	-1.0778624	43.241524	0.004007408	1.1767012	-0.93212944	5.1441503	0.082327813	4.5145655	44.319386	1.6055239	-143.58075	-1079.2451	47.674759	-7.9186802	7.9186802	0.19396999	0.055266839	4358.6797	3.8607304	1.8502402	-132.87599	-1068.0898	37.264641	-8.0538998	8.0538998	0.10052	584.28589	436.12442	148.16144	584.28589	0	491.51224	166.97794	287.96301	324.5343	0.74642307	0.25357696	1	0	0.84121877	0.28578123	346.50098	0.90254939	0.074742123	3.0238841	3.0077205	0.82669985	324
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-].Oc1cc2c(cc1OC)CC[N+](C)C2CC(C)C	173.5	9	0.55555558	1.25	4	2.7728934	8.996788	1041	58	12	61	106.1056	1.739436	26	12	0.19354838	12	62	3	12	0.19354838	47	0	19.510126	13.508072	10.517681	6.3454766	0	494.457	35	0	21	0	0	0	4	10	0	0	36	26.610001	14.593493	16.292707	7.6622686	0	0.32256484	6.1699252	176	0.0000000115	3.9966161	-3.9966161	0.087245122	0.20507717	99.986588	107.68926	24.328386	0	29.106865	6.6995511	22.018116	26.718348	37.495354	0	0	0	101.79314	31.605757	0.60769963	0.40540794	0.27367169	0.39230037	0.59459203	0.11862869	296.21796	197.61261	133.3989	191.22343	289.82877	57.824532	3.997	-3.993	3.997	-3.993	0.087315485	0.20535938	0.60769963	0.40540794	0.27367169	0.39230037	0.59459203	0.11862869	296.21796	197.61261	133.3989	191.22343	289.82877	57.824532	0.087315485	0.20535938	31.219135	13.693048	7.7558475	24.695644	10.752709	6.0581765	7.5870028	66.716621	36.385384	11.877218	2	1	1	2	17	13.566921	13.566921	0	0	253.12604	158.22963	27.133842	2.91487	64.894653	21.256849	42.683342	171.2446	10.781946	87.14946	0	52.929554	22.850374	90.652557	12.0626	67.064507	61.77034	157.21582	26.083403	8.2702427	90.666367	18.439579	134.93309	214.64999	0.83943528	487.44138	589.03528	4.7639999	18.44063	-306.52628	-2599.3655	-111.35095	-8.7220402	8.7220402	-0.83006001	126.47969	27.35825	2.2128615	76.996307	0.24661352	-39.207321	2.1351366	10.21113	3.9063988	9.5322514	74.783447	20.739765	-307.49179	-2558.9053	-49.189941	-8.4541502	8.4541502	-1.33429	3.8204963	10752.952	4.6633668	19.399332	-280.40845	-2548.3022	-161.17155	-8.8099003	8.8099003	-1.29136	707.24884	413.51367	293.73514	407.19373	300.05511	1652.8142	1172.8844	119.77853	479.92975	0.58467919	0.41532078	0.5757432	0.42425677	2.3369627	1.658376	494.66183	1.1479394	0.17882398	3.8052883	2.0682051	1.6091646	430.73438
0	O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	173.5	10	0.5	1	5	2.9431849	8.50912	802	44	0	51	59.37635	1.1642421	30	3	0.055555556	0	54	1	3	0.055555556	53	0	13.606174	12.750712	9.163413	8.7010899	0	290.44699	21	0	19	0	0	0	0	2	0	0	24	14.828063	12.828063	9.9491606	8.7944603	0	0.49641782	5.5849624	126	1.6237674	1.275551	-1.275551	0.16445933	0.30714306	128.13213	9.1703148	8.458519	0	10.324173	0	0	69.610504	37.495354	0	0	0	13.566921	7.7675405	0.88873178	0.45141944	0.074982613	0.1112682	0.54858053	0.036285587	252.86682	128.44032	21.334461	31.658634	156.08513	10.324173	1.276	-1.275	1.276	-1.275	0.1645768	0.30745098	0.88873178	0.45141944	0.074982613	0.1112682	0.54858053	0.036285587	252.86682	128.44032	21.334461	31.658634	156.08513	10.324173	0.1645768	0.30745098	14.583333	4.7468772	1.9262782	13.946984	4.5291867	1.8346649	3.0080237	55.047791	33.754211	8.3488646	2	0	0	1	18	13.566921	0	0	0	218.38603	8.458519	13.566921	3.9591	25.385227	5.6876111	30.330866	0	17.643185	0	0	0	169.81564	66.652031	8.2740803	23.862217	25.385227	17.643185	6.4686494	0	169.81564	5.6876111	66.652031	37.299999	0.67207092	284.52545	432.16718	3.6229999	1.7951608	-151.29625	-1251.6692	-130.27208	-10.05825	10.05825	0.97566998	84.820595	22.484018	-0.16226158	40.313805	0.016988855	-4.8419251	0.2943036	8.2347345	0.020219393	13.476747	40.476067	2.0275366	-151.76045	-1233.6854	-80.924759	-10.40781	10.40781	0.76002997	0.37465662	3477.7793	3.4603305	1.7803127	-143.24464	-1235.7067	-122.54096	-10.29282	10.29282	0.87343001	495.96484	383.77603	112.1888	417.83835	78.12648	489.69821	143.04073	271.58725	346.6575	0.77379686	0.22620313	0.84247577	0.15752423	0.98736483	0.28840899	323.05518	0.93288207	0.16593046	2.9967124	1.5156162	1.2206978	311.34375
0	Sc1sc([nH0][nH0]1)c1oc([N+](=O)[O-])cc1	173.5	8	0.5	1	4	2.7828066	7.2873816	310	16	10	17	37.712429	2.2183783	3	3	0.16666667	10	18	1	3	0.16666667	7	0	8.2874718	3.1547005	4.7004662	1.1606836	1	229.24001	14	0	6	0	0	0	3	3	0	2	15	10.129392	3.7236147	6.6647038	1.6498299	0	0.61744827	4.9068904	72	1.8523169	1.446817	-1.446817	0.30693677	0.24649212	12.254904	31.437351	16.456711	0	19.760618	8.458519	12.949531	4.0280342	0	26.362989	18.842079	0	2.503756	33.931049	0.58497608	0.45815256	0.19485359	0.41502392	0.54184741	0.22017033	109.38206	85.667908	36.434803	77.60347	101.31763	41.168667	1.448	-1.448	1.448	-1.448	0.30662984	0.24654695	0.58497608	0.45815256	0.19485359	0.41502392	0.54184741	0.22017033	109.38206	85.667908	36.434803	77.60347	101.31763	41.168667	0.30662984	0.24654695	10.515555	4.2448978	2.3431952	8.7738733	3.4883361	1.903224	2.1861584	24.06638	12.331621	5.224741	2	0	0	0	5	18.842079	0	0	0	86.790154	77.170143	0	1.767	0	40.411633	0	50.935009	0	55.614456	0	41.664764	0	36.29768	5.1518402	16.592962	33.326015	50.935009	0	11.398388	35.286369	0	77.384796	123.54	1.0552639	186.98553	217.23477	2.329	7.7972155	-120.28367	-561.52869	85.405861	-9.2094002	9.2094002	-2.0525999	10.782495	5.9591045	0.17290092	4.3514214	0.000127772	-19.87019	-0.055059619	0.52617335	0.072010539	0.000726946	4.1785207	6.9567938	-123.55354	-566.51721	52.562401	-9.7582397	9.7582397	-2.1094501	2.7724791	2497.2214	3.3005273	6.5824814	-108.01456	-538.61823	67.825539	-9.6607103	9.6607103	-2.3260801	381.23044	183.71611	197.51434	230.82944	150.40102	266.02094	286.00076	13.798234	19.979843	0.48190302	0.51809698	0.60548532	0.39451468	0.69779557	0.75020444	197.94626	1.3517008	0.00000237	3.0968738	1.2355028	0.004772392	169.59375
0	O=C(OCC)C(=Cc1cc(N)cc(c1)C=C(C(=O)OCC)C(=O)OCC)C(=O)OCC	173.5	14	0.5	1	7	3.6322579	9.6438599	2842	45	6	58	89.273438	1.5391972	27	19	0.3275862	6	58	6	21	0.36206895	46	0	18.058516	14.215178	9.7915478	6.7151785	0	433.457	31	0	22	0	0	0	1	8	0	0	31	23.38854	15.560114	14.763988	8.2442436	0	0.3451173	5.9541965	142	2.8668842	2.9853313	-2.9853313	0.10036835	0.10436486	57.884182	115.25519	21.655106	0	0	58.833996	0	140.68231	0	0	0	0	54.267685	16.666143	0.72107613	0.45484918	0.15246566	0.27892387	0.54515082	0.1264582	335.47678	211.61613	70.93383	129.76782	253.62848	58.833996	2.983	-2.987	2.983	-2.987	0.1005699	0.10445262	0.72107613	0.45484918	0.15246566	0.27892387	0.54515082	0.1264582	335.47678	211.61613	70.93383	129.76782	253.62848	58.833996	0.1005699	0.10445262	29.032259	15.76875	10.208333	22.427809	12.069921	7.7612305	8.7323198	64.23941	40.352589	11.452758	4	0	0	1	17	54.267685	0	0	17.742489	293.74432	75.548576	0	2.2880001	32.897186	30.981857	139.44841	83.705032	6.37115	6.37115	0	52.929554	35.286369	136.06081	11.33404	139.44841	0	0	12.7423	2.7567475	85.826744	149.97327	133.30406	131.22	0.7604968	465.2446	569.96558	3.253	3.0768583	-258.40607	-2000.2017	-289.55145	-8.75772	8.75772	-0.79544002	83.910126	17.463549	-4.8894739	41.20887	0.024070363	-1.0201838	0.64912814	2.2076883	1.0281936	22.356819	46.098347	2.7131922	-259.31134	-1984.119	-283.37137	-9.2732897	9.2732897	-0.85865003	0.075517364	10082.52	4.8229365	2.5883467	-239.99173	-1969.7516	-285.34955	-9.0129499	9.0129499	-0.85346001	783.24829	548.61023	234.63806	651.81909	131.42917	1636.5043	700.86389	313.97217	935.64038	0.7004295	0.29957047	0.83219987	0.16780014	2.0893812	0.89481699	484.54083	1.0346965	0.24312578	4.4559317	2.2169971	2.1971211	418.92188
0	O=C(OC1CCCCCC1OC(=O)Nc1ccccc1)Nc1ccccc1	173.5	15	0.46666667	0.875	8	3.6399305	9.2120867	2062	38	12	51	77.01593	1.5101162	24	8	0.1509434	12	53	2	8	0.1509434	39	0	15.09673	12.463737	9.2590981	6.9711971	0	368.43298	27	0	21	0	0	0	2	4	0	0	29	18.89913	14.070704	13.20351	8.7828226	0	0.40063059	5.8579812	132	1.4629436	2.3809319	-2.3809319	0.15346172	0.12685452	56.052963	60.994488	0	17.238026	0	0	38.399021	66.422241	99.633362	0	0	27.133842	5.0075121	0.27378201	0.80920607	0.53473783	0.087335788	0.1907939	0.46526217	0.10345811	300.34109	198.47075	32.415134	70.814156	172.68449	38.399021	2.3859999	-2.381	2.3859999	-2.381	0.15297569	0.12683746	0.80920607	0.53473783	0.087335788	0.1907939	0.46526217	0.10345811	300.34109	198.47075	32.415134	70.814156	172.68449	38.399021	0.15297569	0.12683746	21.702734	11.869978	7.7355371	16.786806	9.0843735	5.8736243	5.6480603	58.371033	33.30497	10.425745	2	0	0	2	17	27.133842	0	0	11.365152	254.04446	56.805637	0	5.1851001	0	50.654774	34.937073	0	0	0	0	176.43184	94.342026	53.237926	10.37524	69.724205	0	0	12.937299	41.534996	270.77386	14.633273	0	76.660004	0.72803491	371.15524	506.065	4.52774	2.4143066	-204.45839	-1545.9832	-117.6569	-8.9342003	8.9342003	0.20194	61.668983	18.694927	-9.8386345	39.661564	0.005856947	-3.1328437	0.39795655	4.4543729	0.54939038	-1.5456942	49.500198	2.5313375	-204.99051	-1527.2974	-99.994347	-8.8461103	8.8461103	0.0142	0.16176824	8249.8926	4.7320018	2.4439607	-188.94627	-1518.8369	-116.64373	-8.8618202	8.8618202	0.087310001	671.00256	422.15637	248.84618	609.41071	61.591824	1007.2651	592.50275	173.3102	414.76236	0.6291427	0.37085727	0.90820926	0.091790743	1.5011345	0.88301116	403.87802	1.0026666	0.074304573	4.3047938	2.4093034	1.173438	367.45312
0	Brc1ccc(cc1)c1[nH0]c(sc1)C(C#N)=Cc1occc1	173.5	12	0.5	1	6	3.347429	8.4671841	1006	27	16	30	52.677391	1.7559131	9	4	0.125	16	32	1	5	0.15625	14	1	13.187533	8.6961527	7.804841	4.3927345	0	357.23099	21	1	16	0	0	0	2	1	0	1	23	14.656489	10.53517	10.258351	6.3409014	0	0.48250595	5.523562	108	1.4830868	1.2864429	-1.2864429	0.13979773	0.36028954	10.927821	61.536064	33.023411	19.760618	0	0	0	63.483059	82.365623	0	17.742489	0	5.6825762	2.503756	0.97243893	0.57832593	0.02756105	0.02756105	0.42167407	0	288.83908	171.7775	8.1863317	8.1863317	125.24791	0	1.2869999	-1.285	1.2869999	-1.285	0.13986014	0.36031127	0.97243893	0.57089043	0.02756105	0.02756105	0.42910957	0	288.83908	169.56897	8.1863317	8.1863317	127.45645	0	0.13986014	0.36031127	15.879017	7.5130072	4.0500002	12.335422	5.7571216	3.0709598	3.3817391	43.113136	17.304863	8.9781666	2	0	0	0	15	23.425066	0	0	0	240.85675	26.33744	0	5.3030839	0	16.78553	0	47.661102	6.3783946	9.5073462	0	153.76454	17.643185	77.231781	8.8165998	9.5073462	47.844887	0	22.980141	12.183002	141.58154	17.643185	77.231781	49.82	0.90610868	297.02542	394.24741	3.997	1.0681741	-149.62315	-889.01495	126.91231	-8.6860399	8.6860399	-1.35902	38.009846	6.9435763	-1.9395512	27.652077	0.000209394	-4.4984889	-0.32806447	3.7159708	0.171285	0.026077071	29.591627	1.8725314	-150.98976	-887.93024	98.403442	-8.8504105	8.8504105	-1.37722	0.36569208	7851.019	4.6880093	1.8273306	-138.2317	-867.92804	130.2738	-8.9646101	8.9646101	-1.6267101	551.21228	266.62177	279.58121	546.92389	4.2883511	343.14221	359.26184	12.959431	16.119625	0.48370072	0.50721151	0.99222016	0.007779854	0.62252283	0.65176678	318.69049	1.1909561	0.000178468	4.0314245	1.8128736	0.053856552	299.95312
0	OC1OC2COC(OC2C(O)C1O)c1ccccc1	173.5	10	0.5	1	5	3.0282888	8.197629	682	32	6	35	51.909412	1.4831262	16	4	0.10810811	6	37	0	4	0.10810811	31	0	10.124346	7.5579596	6.1827235	3.9409404	0	268.26498	19	0	13	0	0	0	0	6	0	0	21	13.405413	8.2840929	9.1647034	4.8914113	0	0.51875818	5.3923173	102	1.6461558	2.4512043	-2.4512043	0.08671695	0.15763302	2.2085397	70.401314	19.619715	22.309816	30.972517	0	0	0	61.274521	0	0	0	0	30.813889	0.73995656	0.38757697	0.12968792	0.26004347	0.612423	0.13035555	175.8139	92.088409	30.813889	61.786407	145.5119	30.972517	2.4530001	-2.4519999	2.4530001	-2.4519999	0.086832449	0.15742251	0.73995656	0.38757697	0.12968792	0.26004347	0.612423	0.13035555	175.8139	92.088409	30.813889	61.786407	145.5119	30.972517	0.086832449	0.15742251	13.959184	5.7800002	2.7412255	12.251128	5.0337582	2.3729837	3.245748	38.360687	23.239311	6.4828954	6	0	0	3	13	7.5112681	0	0	0	166.56056	0	40.700764	-0.36489999	76.155678	0	67.400764	20.926258	3.185575	0	0	88.215919	8.5265026	0	6.30124	32.999664	76.155678	0	46.113178	0	88.215919	20.926258	0	88.379997	0.81382966	237.60031	329.63284	-0.074000001	3.2775886	-165.1395	-1054.3491	-246.54227	-9.8620596	9.8620596	0.087870002	66.803093	6.2451067	-0.018414607	36.435726	0.002107968	-3.4618382	0.39100149	3.5094068	2.1976123	20.219746	36.45414	2.4325628	-165.73155	-1039.8822	-223.00626	-9.5671301	9.5671301	-0.01816	0.88706547	3034.4905	3.3632634	3.6247921	-153.87906	-1036.8876	-215.58742	-9.99193	9.99193	-0.073969997	459.49759	299.12302	160.37456	338.10837	121.38921	733.74878	393.2384	138.74846	340.51035	0.65097845	0.34902155	0.7358219	0.26417813	1.5968502	0.85580087	264.76978	1.1058911	0.095329024	3.2187781	1.3461051	0.99381053	242.57812
0	S1C(=CC(=CC1[P+]([O-])(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1	173.5	11	0.45454547	0.83333331	6	3.2920804	9.7721672	2620	55	24	55	73.051407	1.3282075	23	5	0.084745765	24	59	2	5	0.084745765	33	0	19.253691	16.279057	13.325532	9.3420935	0	450.54199	32	0	29	0	0	0	0	1	1	1	36	21.804909	19.597801	15.748168	13.565646	0	0.36708876	6.1699252	172	1.4171561	1.8273731	-1.8273731	0.063940629	0.37612948	7.759459	101.2966	6.4169097	0	0	0	0	80.155045	215.83908	0	0	0	0	15.729136	0.96318054	0.72969574	0.036819465	0.036819465	0.27030426	0	411.4671	311.72327	15.729136	15.729136	115.47297	0	1.8279999	-1.827	1.8279999	-1.827	0.064004377	0.37602627	0.96318054	0.72969574	0.036819465	0.036819465	0.27030426	0	411.4671	311.72327	15.729136	15.729136	115.47297	0	0.064004377	0.37602627	23.728395	11.16	5.3265305	18.304832	8.5324335	4.0467577	4.880774	73.708237	35.861759	13.994822	1	0	0	0	30	15.729136	0	0	0	391.52094	3.574858	0	5.8999	23.146585	0	0	0	6.37115	0	0	392.88635	0	43.228275	13.929	22.433765	0	0	6.37115	5.4491291	388.15005	0	43.228275	17.07	0.71546489	427.19623	629.71924	7.776	4.3890619	-202.52423	-1795.6641	76.500023	-8.0961504	8.0961504	-0.36941001	91.504509	5.8207598	-3.5537634	63.618137	0.035564788	-11.265447	0.47213316	7.4462085	3.4036283	14.111705	67.171898	3.7527132	-205.36021	-1768.0747	117.06129	-8.7243299	8.7243299	-0.86808997	1.4313054	7998.751	4.2135043	2.1637852	-190.29115	-1734.5409	103.40654	-8.2622204	8.2622204	-0.43974	735.91638	389.46695	346.4494	714.62933	21.287041	711.94556	632.96307	43.017544	78.982521	0.5292272	0.4707728	0.9710741	0.028925898	0.96742731	0.86010194	471.15265	1.0065517	0.33478853	3.4044926	2.7106483	1.9698704	447.60938
0	O=C(O)C=Cc1ccc(OC)cc1	173.8	9	0.44444445	0.80000001	5	2.9320219	7.0395775	284	14	6	23	32.848476	1.4281946	10	5	0.2173913	6	23	2	6	0.26086956	15	0	7.2278118	5.9641018	3.7721541	2.7320509	0	178.187	13	0	10	0	0	0	0	3	0	0	13	9.681798	6.9746914	6.2195454	3.9494898	0	0.6193822	4.7004399	58	2.1272779	1.1761328	-1.1761328	0.24149108	0.29581007	37.25256	46.846992	0	0	10.324173	14.708499	0	38.973251	24.509808	0	0	0	13.566921	10.271297	0.75123429	0.44448826	0.12134279	0.24876568	0.55551171	0.12742288	147.58261	87.321274	23.838217	48.870888	109.13223	25.032671	1.176	-1.176	1.176	-1.176	0.24149659	0.29591838	0.75123429	0.44448826	0.12134279	0.24876568	0.55551171	0.12742288	147.58261	87.321274	23.838217	48.870888	109.13223	25.032671	0.24149659	0.29591838	11.076923	5.671875	4.1522493	7.8401842	3.88572	2.7662737	2.3434429	26.673929	13.80607	4.9746265	2	0	0	2	8	0	0	0	0	132.71794	25.670774	27.133842	1.793	10.999887	7.7454643	23.862217	25.385227	3.185575	35.383869	0	88.215919	17.643185	5.2434282	4.9663801	23.862217	10.999887	25.385227	8.4290028	0	88.215919	25.388649	35.383869	46.529999	0.73921978	196.45351	241.04738	2.1830001	5.2647061	-103.14793	-491.47437	-87.348152	-9.1691198	9.1691198	-0.67663997	38.629166	8.8120031	-1.8099084	23.968895	0.016240554	-5.7344894	0.49583018	1.7462536	0.10990562	3.5899456	25.778803	5.0183706	-103.46351	-488.86844	-87.898323	-9.0602703	9.0602703	-0.69076002	0.44671595	1964.6652	3.3205214	4.8818417	-96.239426	-481.82928	-88.44651	-9.2410898	9.2410898	-0.72136003	391.74368	247.02998	144.71368	273.96912	117.77457	290.50726	170.18329	102.3163	120.32397	0.63059086	0.36940911	0.69935811	0.30064192	0.74157488	0.43442512	207.07106	0.99850869	0.021856681	3.2237833	1.2067962	0.47660425	178.45312
0	O=C1C2=C(C(=O)C(O)=C1C(C)C)C1(C)CCCC(C)(C)C1CC2O	174	9	0.44444445	0.80000001	5	2.9034419	8.9337559	1092	53	0	52	67.378365	1.2957377	28	8	0.14814815	0	54	4	8	0.14814815	50	0	15.271401	13.560478	8.9730587	8.083004	0	332.44	24	0	20	0	0	0	0	4	0	0	26	18.02458	14.02458	11.020397	8.7109957	0	0.43739632	5.7004399	138	2.0449767	1.8372722	-1.8372722	0.11836537	0.21065941	113.26027	9.1703148	8.458519	8.458519	29.106865	0	0	26.103939	102.4397	0	0	0	27.133842	15.535081	0.78868783	0.50405997	0.12561984	0.21131219	0.49594003	0.085692339	267.89127	171.21257	42.668922	71.775787	168.45448	29.106865	1.844	-1.837	1.844	-1.837	0.11767896	0.21066958	0.78868783	0.50405997	0.12561984	0.21131219	0.49594003	0.085692339	267.89127	171.21257	42.668922	71.775787	168.45448	29.106865	0.11767896	0.21066958	18.781065	6.0205517	2.6441207	16.203318	5.1590695	2.2547271	3.4830854	57.078205	32.525795	9.143343	4	0	0	3	17	13.566921	0	0	0	229.77745	25.375559	40.700764	3.5000999	25.385227	11.375222	54.193081	25.385227	8.8215923	14.800153	0	0	75.473625	166.63008	9.1385603	47.724434	25.385227	34.206818	21.268803	0	75.473625	11.375222	166.63008	74.599998	0.70975029	339.66705	468.39005	3.3050001	1.9027848	-183.3714	-1505.9591	-162.39679	-10.02002	10.02002	-1.55694	79.998428	15.794009	0.99996114	55.168922	0.006374954	-5.5783839	1.4937253	9.3433008	1.3419024	-1.807901	54.168961	1.6180819	-183.94582	-1479.9143	-120.85844	-9.9673796	9.9673796	-1.37484	0.41921535	4097.3379	3.5107043	2.4052446	-172.45866	-1483.8823	-165.62166	-10.1496	10.1496	-1.60254	540.34253	372.41745	167.92505	440.35843	99.984085	686.73779	308.47833	204.49242	378.25949	0.68922478	0.31077519	0.81496167	0.18503836	1.2709305	0.57089406	348.33002	0.99120241	0.11814652	3.5189078	1.6213926	1.2095346	335.39062
0	O=C(N)NN=C1CC2(CC2C1C)C(C)C	174	8	0.5	1	4	2.8410666	7.4946675	375	20	0	34	49.454479	1.4545435	19	7	0.2	0	35	2	8	0.22857143	33	0	9.5790768	7.6462646	5.5903311	4.4003181	1	209.293	15	0	11	0	0	0	3	1	0	0	16	11.215178	7.8009648	6.9708681	4.499671	0	0.59002918	5	82	1.9075956	1.3195616	-1.3195616	0.25287369	0.26571816	74.945724	0	0	25.857038	0	0	17.440542	17.402626	56.243034	0	9.4210396	17.442276	0	6.6511192	0.8157351	0.47541472	0.10689011	0.18426491	0.52458531	0.077374794	183.86946	107.1601	24.093395	41.533936	118.24331	17.440542	1.318	-1.3200001	1.318	-1.3200001	0.25341427	0.26590911	0.8157351	0.47541472	0.10689011	0.18426491	0.52458531	0.077374794	183.86946	107.1601	24.093395	41.533936	118.24331	17.440542	0.25341427	0.26590911	11.484375	3.7855999	1.6457143	10.10025	3.2966144	1.4216033	2.2197752	36.131065	21.728933	5.804481	2	0	0	2	9	22.987961	0	0	27.163528	126.46796	24.140093	0	1.7128	50.785416	7.5867038	0	0	13.232388	16.663008	0	0	37.736813	123.84026	5.9313102	23.862217	16.663008	31.120617	0	32.897186	37.736813	7.5867038	99.978043	67.480003	0.70802289	225.4034	295.60202	1.388	3.2525897	-113.09227	-710.88251	59.511551	-7.12609	7.12609	-1.3175	97.994202	71.79129	-6.1837425	10.700221	0.10895619	-3.0483787	0.097213164	7.4580941	0.94251591	8.2535372	16.800941	3.4729915	-113.44477	-708.59149	67.234619	-9.5184898	9.5184898	0.48558	0.49365732	1834.7324	2.9607997	3.6196048	-102.91917	-695.43555	57.641418	-7.3138299	7.3138299	-1.59876	433.40656	307.25797	126.14859	356.97308	76.433472	404.966	166.51613	181.10938	238.44986	0.70893705	0.29106295	0.82364488	0.17635514	0.93437904	0.38420308	248.213	0.95957816	0.23165259	2.4846957	1.54119	1.1958915	218.10938
0	O=C(Nc1ccc(C)cc1)c1cccc2ccccc21	174	11	0.45454547	0.83333331	6	3.1941922	8.3359776	836	30	16	35	45.862896	1.3103684	15	4	0.10810811	17	37	1	4	0.10810811	19	0	11.259101	10.350853	6.5968585	5.8927345	0	261.32401	20	0	18	0	0	0	1	1	0	0	22	13.949383	12.242276	9.7371836	8.3433371	0	0.49991596	5.4594316	104	1.5462277	1.2848613	-1.2848613	0.19994982	0.2507101	21.704248	46.919247	0	8.6190128	0	12.949531	0	59.92947	100.24777	0	0	0	13.566921	0.13689101	0.8990683	0.65845805	0.051894009	0.10093169	0.34154195	0.049037676	237.41975	173.88106	13.703812	26.653343	90.192039	12.949531	1.286	-1.284	1.286	-1.284	0.19984448	0.25077882	0.8990683	0.65845805	0.051894009	0.10093169	0.34154195	0.049037676	237.41975	173.88106	13.703812	26.653343	90.192039	12.949531	0.19984448	0.25077882	14.917356	6.8400002	3.6213019	10.055938	4.5055785	2.3452017	2.2653909	43.583897	18.016106	8.1849794	1	0	0	1	16	13.566921	0	0	5.6825762	212.13605	19.649082	0	4.4005198	0	23.269535	0	0	30.233366	0	0	199.22096	0	36.082764	8.3080196	23.862217	0	0	6.37115	25.913427	194.07503	5.2587838	33.326015	29.1	0.68376249	264.07309	382.18533	4.3769999	3.5345104	-131.71762	-867.60468	32.502941	-8.5753002	8.5753002	-0.71916997	66.485733	4.8022285	-1.0904438	48.21896	0.041962713	-3.0508032	0.62501121	5.1380706	0.14445528	7.6595049	49.309402	3.4868848	-131.89064	-860.26068	30.533079	-8.6092997	8.6092997	-0.77745998	0.47131494	3552.5935	3.6870847	3.3505125	-122.23714	-849.9964	25.25691	-8.5621405	8.5621405	-0.84306002	511.24905	270.21948	241.02956	483.00912	28.239931	347.50226	309.48196	29.189928	38.020306	0.52854764	0.47145233	0.94476289	0.055237133	0.6797123	0.60534483	291.75793	0.96635669	0.056209818	3.8083215	1.629014	0.9029001	270.42188
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C)c1cccc2ccccc21	174	16	0.5	1	8	3.7067118	10.68585	6240	81	32	71	115.01168	1.6198828	27	12	0.15789473	33	76	2	12	0.15789473	41	0	24.960587	19.944712	15.367443	10.760525	0	605.67096	44	0	34	0	0	0	3	6	0	1	49	31.009497	23.10372	21.217583	14.777623	0	0.28902414	6.6147099	242	1.3040162	3.5809648	-3.5809648	0.094182305	0.13019328	65.106819	107.33588	0	6.6995511	8.458519	19.342672	18.893101	85.169922	166.66545	0	9.4210396	0	27.133842	40.422638	0.79401267	0.59283012	0.12180033	0.20598736	0.40716988	0.084187038	440.39865	328.8129	67.55648	114.25077	225.83655	46.69429	3.5799999	-3.5799999	3.5799999	-3.5799999	0.094134077	0.1301676	0.79401267	0.59283012	0.12180033	0.20598736	0.40716988	0.084187038	440.39865	328.8129	67.55648	114.25077	225.83655	46.69429	0.094134077	0.1301676	33.884216	14.631945	6.8172307	24.536243	10.510195	4.8694825	5.8609252	88.855408	43.720589	16.889803	6	0	0	0	27	79.456665	0	0	0	382.63162	73.342659	0	6.5378399	0	99.640938	17.879154	20.926258	62.365826	12.835588	0	298.82803	0	99.978043	16.376579	116.63013	38.036175	3.1014678	14.641393	16.537073	282.29095	34.359333	106.85732	121.36	0.77449077	554.64941	782.02478	6.0450001	7.7745528	-323.26324	-3137.408	54.82655	-8.96245	8.96245	-0.71385998	108.37878	15.000002	-5.8377914	70.786057	0.16701965	-14.120223	-0.4791331	9.3159151	2.656497	13.588917	76.623848	8.5632191	-325.2641	-3102.8462	107.35485	-8.7769098	8.7769098	-1.2696199	1.9516134	15539.687	5.0652719	8.1001015	-298.02829	-3077.5696	10.66367	-8.9854403	8.9854403	-0.83528	914.62933	519.11426	395.51508	819.55005	95.079323	1858.4291	1415.944	123.59917	442.48505	0.56756788	0.43243209	0.89604604	0.10395394	2.031893	1.5481069	599.23871	1.0934231	0.27219096	4.568006	2.6838584	2.3832166	553.92188
0	s1c2ccccc2[nH0]c1C(=Cc1ccccc1OC)C(=O)N	174	10	0.5	1	5	3.1641934	8.6421871	1044	33	15	36	59.327461	1.6479851	14	6	0.15789473	16	38	2	7	0.18421052	20	0	12.761958	9.6961527	7.509181	4.7320509	0	310.37698	22	0	17	0	0	0	2	2	0	1	24	15.526733	11.405413	10.685872	6.7828231	0	0.46637034	5.5849624	114	1.6313738	1.7514036	-1.7514036	0.14312208	0.20887665	35.881809	68.551239	0	36.998642	0	12.949531	0	40.949314	73.529427	0	0	0	19.249496	9.1548758	0.86088508	0.48066011	0.095552571	0.13911492	0.51933986	0.043562341	255.91043	142.8831	28.404373	41.353905	154.38123	12.949531	1.752	-1.752	1.752	-1.752	0.14326485	0.2089041	0.86088508	0.48066011	0.095552571	0.13911492	0.51933986	0.043562341	255.91043	142.8831	28.404373	41.353905	154.38123	12.949531	0.14326485	0.2089041	16.84375	7.7134986	3.9256198	12.398982	5.5883465	2.8113322	3.1495366	45.959103	21.118898	8.9602461	2	0	0	1	14	19.249496	0	0	17.742489	206.29718	39.286972	0	3.3308001	43.897076	22.044313	23.862217	0	4.115149	35.383869	0	147.22098	17.643185	36.521114	8.9679403	23.862217	27.785418	0	9.3585768	38.972691	141.14548	22.901968	66.661552	65.209999	0.7672376	297.26434	404.5383	3.447	3.6513569	-156.82327	-1059.4883	27.204691	-8.7964897	8.7964897	-0.75108999	70.466888	13.180675	-1.8252981	38.42371	0.1128832	-5.7161784	-0.037938546	3.9628401	0.56892353	14.824719	40.249008	3.2501693	-158.58739	-1054.2755	9.4761	-8.9500504	8.9500504	-0.83208001	0.59092796	4309.9302	3.7264078	3.0430501	-144.20821	-1035.0142	28.37874	-9.08815	9.08815	-0.98166001	539.91931	351.50272	188.41661	495.55286	44.366467	615.83276	330.1059	163.08611	285.72684	0.65102822	0.34897178	0.91782761	0.082172401	1.1406014	0.61139858	322.34161	1.0585732	0.11629741	3.8331742	1.4730545	1.3072046	293.20312
0	ClCc1c(Cl)c(Cl)c(CCl)c(Cl)c1Cl	174	7	0.42857143	0.75	4	2.4110274	7.3563838	273	25	6	18	27.548876	1.530493	4	2	0.11111111	6	18	0	2	0.11111111	12	0	11.217574	4.4142137	6.0784612	2.2071068	1	312.83798	14	0	8	6	0	0	0	0	0	0	14	10.878315	4.878315	6.5401111	2.8164966	0	0.59167278	4.8073549	68	2.8464475	0.56723261	-0.56723261	0.11514642	0.21208337	21.478622	40.104027	0	0	0	0	0	0	118.32779	59.163895	0	0	0	0	1	0.74241215	0	0	0.25758788	0	239.07433	177.49168	0	0	61.582649	0	0.56599998	-0.56800002	0.56599998	-0.56800002	0.11484099	0.21126761	1	0.74241215	0	0	0.25758788	0	239.07433	177.49168	0	0	61.582649	0	0.11484099	0.21126761	12.071428	4.6799998	2.0204082	18.20701	7.2813678	3.2181716	9.4694242	29.827171	6.892828	6.3445439	0	0	0	0	14	0	0	0	0	236.22714	0	0	6.4158001	0	0	0	0	6.37115	0	0	14.002426	0	273.25873	6.7365999	0	0	0	6.37115	14.002426	38.366875	0	234.89186	0	1.1439828	239.07433	273.46393	5.7140002	0.01640122	-144.06317	-643.51501	-23.474199	-9.8182697	9.8182697	-1.10422	36.99395	1.3964758	-0.30184677	29.324848	0.01673336	-1.3369375	0.82117397	4.3909554	0.02124517	1.043763	29.626696	0.019949937	-139.07173	-631.68134	-20.26042	-10.4818	10.4818	-1.81916	0.000617055	2892.4092	3.0406759	0.013638182	-126.18882	-625.29321	-19.025591	-9.3358002	9.3358002	-1.01266	416.36005	93.643913	322.71613	416.36005	0	53.002453	183.30276	229.07222	130.30031	0.2249109	0.77508909	1	0	0.12729956	0.44025061	245.6795	1.3507138	0.061673645	2.4077628	1.4633864	0.59794813	231.60938
0	BrC(c1[nH0]cccc1)C(Br)c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	174	9	0.55555558	1.25	4	2.8887124	8.9924784	1102	54	18	48	97.122894	2.0233936	13	8	0.1632653	18	49	4	8	0.1632653	27	0	20.305393	10.428204	11.009629	5.6814094	1	615.14697	35	2	19	0	0	0	5	9	0	0	36	26.283728	12.26722	16.450172	7.857738	0	0.32256484	6.1699252	172	0.0000000117	3.1444864	-3.1444864	0.099758551	0.11111419	39.740131	89.975357	0	0	18.782692	13.399102	13.399102	24.509808	136.26932	0	0	0	141.40677	7.7675405	0.59864962	0.63875026	0.30741754	0.40135041	0.36124977	0.093932845	290.4946	309.95343	149.17432	194.7552	175.29639	45.580898	3.1440001	-3.142	3.1440001	-3.142	0.099872775	0.11107575	0.59864962	0.63875026	0.30741754	0.40135041	0.36124977	0.093932845	290.4946	309.95343	149.17432	194.7552	175.29639	45.580898	0.099872775	0.11107575	31.219135	14.8104	8.7719831	25.638124	12.088606	7.1282682	8.8551197	60.926308	23.135691	12.4026	2	0	0	1	19	5.6825762	0	0	0	272.65076	177.68047	13.566921	5.8698001	25.385227	45.127995	0	203.74004	5.9423227	0	0	176.00302	8.5606508	108.1786	12.89614	28.342464	42.170757	203.74004	19.746401	11.02699	176.00302	0	91.908188	216.39999	1.0705618	485.24982	574.60205	5.8249998	6.0031185	-313.16245	-2395.8196	86.099571	-10.06113	10.06113	-2.45702	101.37577	24.607067	-17.489826	49.820393	0.32072124	-15.787802	3.5522602	6.8095565	7.1960473	16.265772	67.310219	6.5203805	-313.36505	-2376.1631	118.72166	-10.04918	10.04918	-2.51443	1.257607	13338.33	4.656518	5.5612869	-286.20721	-2365.2651	16.932911	-10.06548	10.06548	-2.44608	681.40607	262.02216	419.38394	395.375	286.0311	823.79761	1317.7043	157.36177	493.90665	0.38453156	0.61546844	0.58023405	0.41976598	1.2089672	1.9338018	484.00864	1.4639821	0.078557231	4.2978926	1.7905625	1.2046161	420.1875
0	OC1CCC2(C)C(CCC3C4CCC(C4(C)CCC32)C2(OCCO2)C)C1	174	12	0.5	1	6	3.253876	9.1149912	1483	54	0	64	75.781944	1.1840929	38	5	0.073529415	0	68	0	5	0.073529415	68	0	17.005987	15.742276	11.326933	10.083136	0	362.55399	26	0	23	0	0	0	0	3	0	0	30	18.15649	15.742276	12.367593	10.083136	0	0.43230852	5.9068904	158	1.4144801	1.7741446	-1.7741446	0.11824078	0.22082563	136.49236	56.134445	0	1.1085443	10.324173	0	0	97.059494	37.495354	0	0	0	0	12.775052	0.93426317	0.41927814	0.036355827	0.065736823	0.58072186	0.029381	328.29019	147.32991	12.775052	23.099226	204.05951	10.324173	1.777	-1.773	1.777	-1.773	0.1181767	0.22109419	0.93426317	0.41927814	0.036355827	0.065736823	0.58072186	0.029381	328.29019	147.32991	12.775052	23.099226	204.05951	10.324173	0.1181767	0.22109419	18.055555	5.9975009	2.4860198	18.055555	5.9975009	2.4860198	4.1649313	68.224136	45.373867	10.211626	3	0	0	1	23	5.0075121	0	0	0	295.22852	0	13.566921	4.7691998	25.385227	0	28.468426	41.852516	22.05398	0	0	0	169.81564	99.978043	10.15328	21.999775	25.385227	22.05398	6.4686494	0	169.81564	41.852516	99.978043	38.689999	0.6762405	351.3894	536.13177	5.7199998	2.206074	-192.19698	-1776.332	-184.75417	-10.02209	10.02209	2.3598001	113.51609	26.602127	-1.7242087	46.086937	0	-3.0704269	0.43329635	10.657469	0.017406151	29.736263	47.811146	1.7483962	-192.82977	-1750.9821	-114.92489	-10.66585	10.66585	2.58638	0.44676408	5939.1118	4.0473838	1.9639277	-181.8851	-1755.2148	-166.93549	-10.23788	10.23788	2.51986	584.61566	478.74783	105.86781	529.65924	54.956402	850.73486	187.70361	372.88004	663.03125	0.81891042	0.18108959	0.90599567	0.094004333	1.4552038	0.32107183	400.02408	0.95381492	0.11563765	3.7155921	1.5702136	1.263507	380.10938
0	Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc2ccccc2c1	174	14	0.5	1	7	3.5187118	9.8329334	2994	58	27	49	80.909348	1.6512113	16	5	0.094339624	28	53	1	5	0.094339624	24	0	19.506517	14.237604	12.318589	8.2974348	0	518.38696	33	1	26	0	0	0	1	4	0	1	37	23.001425	17.087212	15.947527	11.898979	0	0.35823497	6.2094536	182	1.3546531	2.5171809	-2.5171809	0.13397595	0.18521415	31.179094	68.246178	0	0	8.458519	19.342672	4.1846013	65.691597	171.31705	0	0	0	13.566921	37.918884	0.80121338	0.68704611	0.12261283	0.19878662	0.31295389	0.07617379	336.43393	288.49445	51.485802	83.471596	131.41106	31.985792	2.5150001	-2.516	2.5150001	-2.516	0.13399602	0.18521462	0.80121338	0.68704611	0.12261283	0.19878662	0.31295389	0.07617379	336.43393	288.49445	51.485802	83.471596	131.41106	31.985792	0.13399602	0.18521462	24.68371	10.545954	5.1199999	19.173466	8.1229944	3.919528	4.7195745	66.686691	28.131311	13.268988	4	0	0	0	24	56.468704	0	0	0	316.01633	36.03175	0	6.3944001	0	73.455894	6.8792672	0	29.804539	12.835588	0	299.12637	0	45.954094	12.96373	81.768028	19.596598	3.1014678	5.9423227	16.835428	282.29095	5.6876111	52.833363	77.239998	0.86832905	419.90552	596.99371	6.4549999	5.8549862	-241.94669	-1964.7925	70.507408	-9.1268396	9.1268396	-1.24614	78.942299	10.10398	-4.6277151	58.021381	0.045834094	-11.898503	-0.87329501	6.2980924	0.6380775	5.3463058	62.649097	7.3777103	-243.32944	-1941.0343	174.92805	-9.0720701	9.0720701	-1.54783	2.0626976	12565.579	4.9233894	5.5593996	-225.38524	-1922.5684	62.173988	-9.2075195	9.2075195	-1.2314399	704.61578	315.72504	388.89075	621.58087	83.034935	794.04846	978.4491	73.16571	184.40065	0.44808114	0.55191886	0.88215572	0.11784428	1.126924	1.3886279	456.63943	1.2202276	0.12400652	3.9915557	2.162998	1.4056088	424.82812
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(=O)c1ccccc1)C(=O)c1ccccc1	174	12	0.5	1	6	3.3011227	9.3677979	1909	47	18	40	65.909233	1.6477309	12	6	0.14285715	18	42	4	6	0.14285715	20	0	14.27212	10.928204	8.0618267	6.4760675	0	376.32401	28	0	20	0	0	0	2	6	0	0	30	20.258783	13.104083	13.396754	9.2659864	0	0.38983503	5.9068904	144	1.7948496	2.2045279	-2.2045279	0.13080995	0.12992379	4.4170794	71.495605	4.4170794	16.917038	0	13.399102	0	12.254904	122.54904	0	0	0	94.995941	0	0.6816085	0.67499697	0.27903396	0.3183915	0.325003	0.039357521	232.05075	229.79988	94.995941	108.39504	110.6459	13.399102	2.2030001	-2.2030001	2.2030001	-2.2030001	0.13073082	0.12982297	0.6816085	0.67499697	0.27903396	0.3183915	0.325003	0.039357521	232.05075	229.79988	94.995941	108.39504	110.6459	13.399102	0.13073082	0.12982297	22.68	10.346939	5.3890305	14.807447	6.6384411	3.4146941	3.5106559	50.213516	17.546484	9.9045343	2	0	0	0	18	27.133842	0	0	0	206.59216	98.178238	0	3.9649999	0	25.546455	0	101.87002	60.466732	0	0	211.71822	0	5.513495	9.9499798	61.895664	0	101.87002	12.7423	5.513495	211.71822	11.375222	0	125.78	0.82195926	340.44577	457.83777	4.8759999	5.147377	-219.12321	-1561.5605	45.83316	-10.27326	10.27326	-2.0395999	95.586739	12.321612	-10.013465	50.073437	0.21058249	-8.710783	2.7182062	4.2208352	0.66713202	26.042063	60.086903	5.1400175	-219.57037	-1544.5139	55.830051	-9.9997196	9.9997196	-2.0822401	1.0311892	5865.0752	3.9478064	5.2341237	-200.90205	-1529.163	10.42219	-10.36056	10.36056	-2.10026	593.2453	246.08141	347.16391	395.91913	197.32619	542.11737	764.80206	101.0825	222.68474	0.41480547	0.58519453	0.66737843	0.33262157	0.91381651	1.2891835	361.36682	1.1480402	0.11069582	3.7096329	1.9051335	1.2342314	327.79688
0	s1c2ccccc2[nH0]c1NC(=O)C(C(F)(F)F)C(F)(F)F	174	9	0.44444445	0.80000001	5	3.0913384	8.4963827	921	31	9	27	57.308666	2.1225431	6	5	0.17857143	10	28	1	5	0.17857143	17	0	10.734745	5.8867512	6.2033515	2.6933756	0	328.23599	21	0	11	0	6	0	2	1	0	1	22	15.836499	6.7151785	9.5873537	3.5605135	0	0.46827638	5.4594316	112	1.984085	2.117959	-2.117959	0.19339465	0.15063888	0	41.193104	0	8.6190128	32.710148	0	18.091003	16.439505	36.764713	0	71.451813	5.6825762	13.566921	0.13689101	0.71311706	0.58875567	0.079239473	0.28688294	0.41124436	0.20764345	174.46815	144.04242	19.386389	70.187538	100.61327	50.801151	2.119	-2.1210001	2.119	-2.1210001	0.1934875	0.15040076	0.71311706	0.58875567	0.079239473	0.28688294	0.41124436	0.20764345	174.46815	144.04242	19.386389	70.187538	100.61327	50.801151	0.1934875	0.15040076	17.355371	6.2456746	4.260355	14.047875	4.9982738	3.3797934	3.3435774	32.604759	18.995241	6.4144578	2	0	0	1	15	19.249496	0	0	5.6825762	178.93056	32.815708	0	3.9756	0	55.574097	23.862217	0	4.4107962	0	0	73.462662	0	121.53912	6.3849702	23.862217	106.54621	19.929829	0	21.401424	70.572739	5.2587838	31.277687	41.990002	1.0752177	244.65569	305.27399	3.16852	2.8037579	-231.17651	-1226.9084	-276.41687	-9.1244898	9.1244898	-0.94064999	34.628658	12.260229	-10.895489	12.820101	0.019142672	-4.3964658	-0.88225192	1.7664022	1.338694	8.6450348	23.71559	3.9252486	-231.27031	-1217.9945	-274.92468	-9.29004	9.29004	-1.07866	0.55194432	4386.6348	3.6557176	3.8197834	-210.00609	-1172.1	-288.77121	-9.3881502	9.3881502	-1.1412801	454.35962	178.21173	276.14789	374.87311	79.486526	377.63068	585.70966	97.93615	208.07899	0.39222616	0.60777384	0.8250581	0.17494188	0.83112729	1.2890882	256.5697	1.454282	0.029757792	3.7194066	1.2961814	0.64161426	225.70312
0	s1cccc1C(=O)C(=NNc1cccc(c1)C(F)(F)F)C#N	174	11	0.45454547	0.83333331	6	3.351512	8.61308	1152	30	11	30	60.393974	2.0131326	8	6	0.19354838	11	31	2	7	0.22580644	17	1	11.702765	7.5414519	6.7880793	3.7767091	0	323.298	22	0	14	0	3	0	3	1	0	1	23	16.164927	9.0436058	10.414034	5.4048314	0	0.4530769	5.523562	110	1.800586	1.7893023	-1.7893023	0.23331439	0.15938652	10.964937	27.800856	20.299505	28.379631	15.158071	0	9.0455017	28.694408	49.019615	14.230966	66.764793	0	13.566921	0	0.86697024	0.60676789	0.047783431	0.13302973	0.39323211	0.085246295	246.15471	172.2767	13.566921	37.770493	111.64851	24.203573	1.788	-1.791	1.788	-1.791	0.23322147	0.15912898	0.86697024	0.60676789	0.047783431	0.13302973	0.39323211	0.085246295	246.15471	172.2767	13.566921	37.770493	111.64851	24.203573	0.23322147	0.15912898	18.340265	8.203125	5.2631578	13.21552	5.8107553	3.6821289	3.4905524	38.647343	16.912657	7.859663	3	0	0	1	15	40.73045	0	0	9.4210396	203.8602	21.857622	0	4.2527838	0	26.332586	0	47.661102	28.406193	16.663008	7.7595162	121.67512	0	78.914772	7.6881199	23.862217	92.602699	7.7595162	21.145723	20.644976	121.67512	8.4443588	31.277687	65.25	0.90427887	283.9252	357.52023	3.2757599	4.5642223	-194.75046	-1083.1094	-48.529308	-9.2962599	9.2962599	-1.03746	50.328892	13.557487	2.9261022	28.228769	0.013974845	-3.7874177	0.002972897	1.990373	0.7053811	6.5353146	25.302668	4.324616	-195.60332	-1081.7697	-55.38113	-9.5639	9.5639	-1.15596	0.63167286	5961.4727	4.2941308	4.1851025	-176.34236	-1043.6373	-49.068169	-9.5198402	9.5198402	-1.32493	522.57623	218.13707	304.43915	476.29184	46.284397	390.02908	545.25055	86.302086	155.22145	0.41742632	0.58257371	0.91143036	0.088569656	0.74635828	1.0433894	301.41309	1.2202803	0.070210814	3.6571116	1.6185776	0.9690367	264.9375
0	FC(F)(F)C(C(=O)Nc1ccc(cc1)C(=O)C)C(F)(F)F	174	10	0.5	1	5	3.2049217	8.4813747	966	31	6	30	58.148067	1.9382689	9	7	0.23333333	6	30	2	7	0.23333333	22	0	10.471035	6.8867512	5.4795341	3.4373927	0	313.19699	21	0	12	0	6	0	1	2	0	0	21	16.422285	7.7151785	9.4255571	4.4543605	0	0.45371634	5.3923173	106	2.6225233	2.0822375	-2.0822375	0.19671229	0.15627949	21.704248	21.326929	0	17.077532	12.949531	0	18.091003	67.767296	0	0	71.451813	0	27.133842	0.13689101	0.77367073	0.64621341	0.10584859	0.22632928	0.35378656	0.12048069	199.32782	166.48984	27.270733	58.311268	91.149246	31.040535	2.085	-2.0840001	2.085	-2.0840001	0.19664268	0.1559501	0.77367073	0.64621341	0.10584859	0.22632928	0.35378656	0.12048069	199.32782	166.48984	27.270733	58.311268	91.149246	31.040535	0.19664268	0.1559501	19.047619	7.0507812	5.6055365	14.578542	5.3186989	4.181469	3.6923273	33.167137	19.632862	6.1507382	2	0	0	1	15	27.133842	0	0	5.6825762	186.60233	28.107601	0	3.5685	0	44.476177	23.862217	0	31.458588	0	0	70.572739	0	125.84344	6.0676198	47.724434	89.760681	19.929829	3.185575	20.767498	70.572739	10.946395	33.326015	46.169998	1.0008109	257.6391	312.94327	2.39452	1.7452636	-235.04333	-1254.396	-352.6994	-9.5267	9.5267	-0.85991001	40.74379	8.1117334	-10.165399	21.637247	0.024411257	-7.9891338	0.76791906	1.9304076	1.1734333	8.2720699	31.802645	2.1369891	-233.72728	-1239.3234	-324.71518	-9.5614595	9.5614595	-0.98201001	0.36145884	4588.6118	3.827647	1.9660771	-214.81914	-1205.7617	-364.34772	-9.5036201	9.5036201	-0.95014	465.29477	169.0235	296.27127	405.97195	59.322819	352.414	617.42938	127.24779	265.01535	0.3632611	0.6367389	0.87250489	0.12749512	0.75739944	1.3269639	266.78775	1.3572081	0.032941446	3.6406562	1.3598092	0.66077101	230.76562
0	O=C(N)NN=C(OC(=O)C)C=Cc1ccccc1	174	10	0.5	1	5	3.1761174	8.0371704	699	19	6	31	52.945045	1.7079047	13	8	0.25806451	6	31	4	10	0.32258064	21	0	9.790761	7.0414519	5.1237526	3.3213673	1	247.254	18	0	12	0	0	0	3	3	0	0	18	13.380469	8.2591486	8.575387	4.7103434	0	0.50325835	5.1699252	80	2.2608397	1.867977	-1.867977	0.17867166	0.1877061	31.543835	29.857702	0	38.806568	0	14.708499	17.440542	14.463444	73.529427	9.4210396	0	17.442276	16.070677	6.6511192	0.73210931	0.5096705	0.14879157	0.26789072	0.49032947	0.11909914	197.62201	137.57797	40.16407	72.31311	132.35715	32.14904	1.867	-1.869	1.867	-1.869	0.17889662	0.18780096	0.73210931	0.5096705	0.14879157	0.26789072	0.49032947	0.11909914	197.62201	137.57797	40.16407	72.31311	132.35715	32.14904	0.17889662	0.18780096	16.055555	8.9917355	7.9338841	11.242179	6.1510639	5.3341899	3.8417423	35.494308	18.043692	6.7135782	3	0	0	2	9	36.554882	0	0	27.163528	142.27646	47.602329	0	1.2447	50.785416	17.39002	34.862103	0	3.185575	16.663008	0	105.85911	17.643185	57.188232	6.7396102	58.724319	16.663008	17.888229	3.185575	32.897186	105.85911	35.033207	33.326015	93.779999	0.76748657	269.93512	322.16068	1.954	4.8441901	-142.91113	-813.81213	-32.463879	-8.9439898	8.9439898	-0.45956999	44.196548	12.050161	-7.8920875	23.308979	0.037224814	-4.9814377	0.61372101	1.5515312	1.2900493	6.6349292	31.201067	5.0958343	-143.3119	-810.22766	-46.620281	-9.24366	9.24366	-0.34536001	0.67658347	3380.177	3.6974139	5.0815434	-129.57672	-793.09241	-41.335522	-8.8305397	8.8305397	-0.64528	491.38922	300.63345	190.75578	380.50247	110.88676	561.28265	356.52255	109.87766	204.76009	0.61180305	0.38819692	0.77434027	0.22565973	1.1422364	0.72554004	276.93362	1.0636725	0.011130102	3.3811688	2.1527398	0.35671094	232.45312
0	FC(F)(F)C=1[nH0]2[nH0]c(cc2N=C(C)C=1)c1ccccc1	174	9	0.44444445	0.80000001	5	3.0025134	8.361578	768	31	11	30	51.174694	1.7058231	10	3	0.09375	11	32	2	3	0.09375	19	0	10.516986	8.0414515	5.9503651	4.0653839	0	277.24899	20	0	14	0	3	0	3	0	0	0	22	14.328063	9.3364992	9.4485083	5.6488485	0	0.49991596	5.4594316	110	1.7144462	1.4217387	-1.4217387	0.30553573	0.16383038	33.959152	36.557255	6.6995511	11.190562	0	0	9.0455017	31.002581	61.274521	0	45.146946	5.6825762	0	0	0.93877554	0.59489286	0.023622414	0.061224479	0.40510714	0.037602067	225.83057	143.10663	5.6825762	14.728078	97.452019	9.0455017	1.421	-1.42	1.421	-1.42	0.30541873	0.16408451	0.93877554	0.59489286	0.023622414	0.061224479	0.40510714	0.037602067	225.83057	143.10663	5.6825762	14.728078	97.452019	9.0455017	0.30541873	0.16408451	14.917356	5.6528926	3.1224489	10.295607	3.8179846	2.075645	1.9654235	36.278931	17.84107	6.8802848	2	0	0	0	13	15.103616	0	0	0	187.04787	31.289217	0	4.0592999	0	28.955841	0	0	0	16.78553	0	132.20135	0	80.534271	7.0760002	0	80.105446	7.7595162	0	11.02699	123.50229	2.7567475	33.326015	30.18	0.83981967	240.55864	330.12918	3.1877601	2.2920089	-173.62383	-991.08856	-20.613331	-9.0457497	9.0457497	-1.1794699	42.285702	6.577589	0.64579064	32.172394	0.000114555	-1.3763438	-0.48721483	3.5258725	0.63658869	0.49695042	31.526602	2.4901536	-173.00726	-989.19501	-53.835018	-9.0344896	9.0344896	-1.37507	0.54716283	3282.1877	3.4406993	2.544728	-156.94388	-956.44708	-54.87384	-9.1059599	9.1059599	-1.52666	476.41895	241.21504	235.2039	458.37405	18.044884	342.76657	333.98953	6.0111475	8.7770443	0.50630867	0.49369133	0.96212393	0.037876081	0.71946466	0.7010417	263.80792	1.1409423	0.010558888	3.547724	1.7506838	0.36455151	243
0	s1cccc1C(=O)C1=NOC2C(=O)N(C(=O)C12)c1ccccc1	174	11	0.45454547	0.83333331	6	3.1924138	8.7643108	1125	38	11	33	59.245724	1.795325	10	3	0.083333336	11	36	4	3	0.083333336	21	0	12.525668	8.7735023	7.8099394	4.5653839	0	326.332	23	0	16	0	0	0	2	4	0	1	26	15.974327	10.275657	11.18154	6.2247448	0	0.46357921	5.7004399	128	1.4979333	1.9738111	-1.9738111	0.13528994	0.14502284	8.5307722	40.822639	6.6995511	33.124065	12.949531	12.949531	0	28.694408	61.274521	25.116228	0	5.9023595	40.700764	0	0.73803639	0.58420914	0.16838555	0.26196358	0.41579086	0.093578018	204.26219	161.68828	46.603123	72.502182	115.07609	25.899061	1.975	-1.975	1.975	-1.975	0.13518988	0.14481013	0.73803639	0.58420914	0.16838555	0.26196358	0.41579086	0.093578018	204.26219	161.68828	46.603123	72.502182	115.07609	25.899061	0.13518988	0.14481013	16.467455	6.7188368	2.8061225	12.152913	4.8844538	2.0167911	2.5808845	43.135929	19.982071	8.4886589	4	0	0	0	12	51.586025	0	0	0	163.05629	53.659042	0	1.8752	3.1243138	18.961926	65.411842	0	29.631414	19.399862	0	139.3183	0	34.034435	8.3382502	82.805412	19.399862	7.53511	7.8270507	2.7567475	139.3183	18.961926	31.277687	76.040001	0.85321015	276.76437	382.47552	1.598	4.2842422	-176.54776	-1172.9503	19.234909	-9.1735497	9.1735497	-1.04243	303.30389	172.87456	-4.9823375	66.902458	0.45015875	-3.9454024	-2.9131138	58.747219	0.98465836	8.6347914	71.606361	4.306819	-178.44846	-1162.5175	-29.247311	-9.5078201	9.5078201	-1.0716	0.53346097	4187.7271	3.5822787	1.6615448	-161.74606	-1084.285	15.43831	-9.0267801	9.0267801	-1.11719	515.92834	255.59488	260.33347	397.32785	118.60049	504.7999	514.15857	4.7385817	9.3586988	0.4954077	0.5045923	0.77012217	0.22987783	0.97843021	0.99656975	304.74194	1.1631995	0.058075655	3.5061374	1.7664568	0.84494019	280.54688
0	O=C(N)N1N=C(CC1c1ccc(OC)cc1)c1ccc2ccccc2c1	174	14	0.5	1	7	3.4790568	9.1038055	1705	42	16	45	67.429214	1.4984269	19	6	0.125	17	48	2	6	0.125	29	0	14.423584	12.13531	8.4478121	6.4372282	0	345.40198	26	0	21	0	0	0	3	2	0	0	29	18.095648	14.104083	12.652199	8.8989792	0	0.42228913	5.8579812	140	1.3823781	1.9327846	-1.9327846	0.1742772	0.18131761	42.229744	82.284821	0	17.238026	0	0	17.440542	45.598869	98.03923	0	9.4210396	13.566921	0	9.1548758	0.88010311	0.52475983	0.067831509	0.11989686	0.47524017	0.05206535	294.81174	175.78094	22.721796	40.162338	159.19313	17.440542	1.9299999	-1.9299999	1.9299999	-1.9299999	0.1746114	0.18134715	0.88010311	0.52475983	0.067831509	0.11989686	0.47524017	0.05206535	294.81174	175.78094	22.721796	40.162338	159.19313	17.440542	0.1746114	0.18134715	19.322235	8.56633	4.2244897	13.814047	6.0353279	2.9452493	3.2066271	54.533066	24.964933	10.102005	2	0	0	1	18	22.987961	0	0	17.742489	240.89407	35.102367	0	4.1736999	43.897076	10.588495	0	0	6.37115	52.046875	0	199.22096	22.850374	29.105644	10.23704	23.862217	30.664686	0	15.596547	38.043118	212.94344	7.5867038	35.383869	67.919998	0.72386253	334.97406	477.16516	4.1760001	2.1757464	-182.53116	-1339.2778	51.14682	-8.5331001	8.5331001	-0.63167	80.507545	15.393275	-5.2584848	51.489548	0.042968318	-2.9652479	0.69122839	5.6729078	0.74398702	7.2176189	56.748032	2.5411096	-182.88846	-1330.9127	24.43751	-8.5735703	8.5735703	-0.7008	0.58222395	6724.4878	4.412322	2.5472131	-167.07486	-1313.1045	30.213091	-8.5560303	8.5560303	-0.78934002	614.38416	380.71899	233.66519	550.58057	63.803593	734.78766	450.97382	147.0538	283.81384	0.61967576	0.38032421	0.89615035	0.10384966	1.1959742	0.73402578	369.34177	1.0195899	0.087247029	4.2997327	1.7947637	1.2700382	338.76562
0	O=[N+]([O-])c1ccc2c(ccc(OC)c2C=O)c1	174	9	0.44444445	0.80000001	5	2.883291	7.8813491	500	28	10	26	42.66256	1.6408676	9	4	0.14814815	11	27	2	4	0.14814815	14	0	9.0443087	6.9641018	4.8742223	3.4373927	1	231.207	17	0	12	0	0	0	1	4	0	0	18	12.413849	8.1293917	8.1682339	4.857738	0	0.54234898	5.1699252	86	2.0319738	1.3035369	-1.3035369	0.20845	0.26635584	49.507465	48.81818	4.2653861	18.504883	0	6.6995511	0	28.926888	12.254904	0	0	0	47.497971	2.503756	0.7410652	0.41640306	0.2283403	0.2589348	0.58359694	0.030594494	162.27771	91.183517	50.001724	56.701275	127.79546	6.6995511	1.304	-1.303	1.304	-1.303	0.20858896	0.26630852	0.7410652	0.41640306	0.2283403	0.2589348	0.58359694	0.030594494	162.27771	91.183517	50.001724	56.701275	127.79546	6.6995511	0.20858896	0.26630852	13.432098	5.7600002	2.7128029	9.1886263	3.8369987	1.7689767	2.0739264	31.429136	13.968863	6.1153169	1	0	0	0	11	13.566921	0	0	0	147.41302	51.592876	0	2.5690999	10.999887	7.0856161	20.14522	50.935009	27.047791	35.383869	0	93.361847	0	8.0001755	6.25419	30.947832	10.999887	50.935009	8.4290028	7.9026761	88.215919	0	55.529087	72.120003	0.80986655	218.97899	285.48776	2.9790001	5.3410792	-136.35747	-745.87579	-19.215281	-9.4287701	9.4287701	-1.49612	65.522285	10.574673	0.34536946	42.81213	0.052345626	-9.9376211	1.3722651	4.9256091	0.23653686	5.7852664	42.466763	5.6993361	-136.69246	-740.69	-11.92953	-9.3673296	9.3673296	-1.57083	0.76172447	2471.8335	3.2697091	5.2652407	-125.4698	-728.90173	-35.025082	-9.5194502	9.5194502	-1.55685	412.97784	244.83156	168.14629	289.3089	123.66896	319.26035	219.09462	76.685272	100.16574	0.59284431	0.40715572	0.70054334	0.29945663	0.77306896	0.5305239	231.03877	1.0917255	0.012249083	2.9807854	1.6382715	0.32990015	211.78125
0	O=[N+]([O-])c1ccc(NN=C(Cc2ccccc2)C(=O)Cc2ccccc2)cc1	174	14	0.5	1	7	3.6194568	9.3313017	2269	38	18	47	72.737785	1.5476124	19	8	0.1632653	18	49	3	9	0.18367347	28	0	15.116289	12.497117	8.7970409	7.3069482	0	373.41199	28	0	22	0	0	0	3	3	0	0	30	19.769375	14.77781	13.614194	10.232313	0	0.38983503	5.9068904	138	1.4839396	1.9404756	-1.9404756	0.13977166	0.14964567	65.673531	63.743439	6.6995511	17.077532	0	6.6995511	0	28.926888	122.54904	0	13.296394	0	47.497971	0	0.85437191	0.57036775	0.12762648	0.14562809	0.42963222	0.018001616	317.96637	212.27029	47.497971	54.197521	159.8936	6.6995511	1.943	-1.938	1.943	-1.938	0.13947503	0.1496388	0.85437191	0.57036775	0.12762648	0.14562809	0.42963222	0.018001616	317.96637	212.27029	47.497971	54.197521	159.8936	6.6995511	0.13947503	0.1496388	22.68	12	7.6505208	15.453801	8.0501156	5.0755224	4.4430318	57.095066	23.644934	10.840151	2	0	0	1	19	22.987961	0	0	9.4210396	261.38101	62.48822	0	4.41714	0	33.418205	23.862217	50.935009	6.37115	54.399818	0	247.00458	0	5.513495	10.94531	30.947832	16.663008	50.935009	6.37115	23.401724	284.74139	8.4443588	0	87.279999	0.73717839	372.16388	506.54224	5.1849999	7.3656001	-201.84865	-1477.9474	84.247559	-9.0998602	9.0998602	-1.05426	84.52919	10.755235	-0.86253017	58.056576	0.24027111	-5.6591048	1.032818	5.007215	1.9385921	9.4370785	58.919106	6.8163195	-202.21011	-1464.3843	88.847153	-9.5193501	9.5193501	-1.16064	1.3617432	8005.585	4.6302285	7.2042613	-184.81148	-1447.0391	65.914642	-9.3845196	9.3845196	-1.10628	671.69049	367.96591	303.72458	562.82391	108.86662	714.95776	588.61823	64.241318	126.33951	0.54782063	0.45217937	0.83792144	0.16207854	1.0644155	0.87632364	403.46387	1.052467	0.078342795	3.5227442	3.016238	0.98600852	354.79688
0	[Br-].[P+](C=CC=C)(c1ccccc1)(c1ccccc1)c1ccccc1	174	8	1	0	0	2.8554466	8.8227215	1046	38	18	44	55.668934	1.265203	20	5	0.11111111	18	45	2	7	0.15555556	25	0	15.905013	12.599412	9.5940237	6.8069658	0	395.28	24	1	22	0	0	0	0	0	1	0	25	15.959973	15.459973	11.376175	10.156596	0	0.42571631	5.643856	116	0.000000097	1.7625345	-1.7625345	0.079203561	0.56736481	0	106.00491	4.2653861	0	0	0	0	85.784325	144.85031	0	0	0	0	55.41769	0.86017025	0.72176635	0.13982974	0.13982974	0.27823368	0	340.90494	286.05234	55.41769	55.41769	110.27029	0	1.761	-1.761	1.761	-1.761	0.07950028	0.56785917	0.86017025	0.72176635	0.13982974	0.13982974	0.27823368	0	340.90494	286.05234	55.41769	55.41769	110.27029	0	0.07950028	0.56785917	20.313601	10.222222	4.6011772	16.557709	8.2534275	3.6896651	5.694077	58.735859	29.344139	11.398872	0	1	1	0	22	0	55.41769	0	0	326.66904	0	0	1.6842	60.025063	0	0	0	0	0	0	314.74814	0	41.723312	10.4485	58.95583	0	0	0	1.0692306	314.74814	0	41.723312	0	0.76450139	396.32263	517.04285	6.5029998	21.945005	-154.81575	-1206.9012	118.37785	-5.95082	5.95082	-1.45042	57.814297	6.9486904	0.96168339	44.761753	0.025723338	-53.692047	0.34371129	4.1008058	6.2464042	1.6336164	43.800068	14.922886	-155.88239	-1198.8666	154.2533	-6.5083098	6.5083098	-1.5048	6.7786441	6539.3286	4.0673747	12.595501	-146.84079	-1186.7399	125.5961	-7.8871999	7.8871999	-0.92343998	657.04028	308.41296	348.62732	548.20856	108.83176	543.11523	613.93274	40.214363	70.817497	0.46939734	0.53060263	0.8343606	0.16563939	0.82660872	0.93439126	419.0658	1.0318942	0.65381575	2.5224404	2.3159723	2.0396171	383.0625
0	S=C1NC(C)=C(C(=O)OCC)C(N1)c1occc1	174.2	8	0.5	1	4	2.7927694	8.0803223	570	26	5	32	56.922592	1.778831	14	6	0.18181819	5	33	3	6	0.18181819	25	0	10.965998	7.5165076	6.0275965	3.2397988	0	266.32098	18	0	12	0	0	0	2	3	0	1	19	13.120955	8.2925291	8.630229	4.0260386	0	0.52150291	5.2479277	90	2.0970852	1.686537	-1.686537	0.17368959	0.27622673	45.458492	56.991646	64.492401	0	0	14.708499	0	62.005161	0	0	0	0	13.840703	5.0075121	0.87216705	0.30800769	0.071801513	0.12783295	0.69199234	0.056031436	228.94771	80.853378	18.848215	33.556713	181.65105	14.708499	1.687	-1.687	1.687	-1.687	0.1736811	0.27623001	0.87216705	0.30800769	0.071801513	0.12783295	0.69199234	0.056031436	228.94771	80.853378	18.848215	33.556713	181.65105	14.708499	0.1736811	0.27623001	14.409972	6.43787	3.3217993	11.989041	5.2942181	2.708209	3.5262556	37.961102	22.554897	7.0953689	2	0	0	2	8	44.951431	0	0	11.365152	143.45892	48.040707	0	1.503	36.0215	8.0299854	34.862103	20.926258	5.4488211	15.449669	0	55.192799	3.9819686	111.84406	6.9763398	44.36945	0	36.0215	15.373112	0	55.192799	28.956244	111.84406	95.589996	0.80416209	262.50443	331.17825	0.96100003	4.2959995	-142.9733	-904.39941	-43.410309	-8.8716497	8.8716497	-0.65630001	24.687389	6.849987	-0.057526689	17.311796	0.10538361	-4.0535078	0.23807767	1.0611326	0.56506091	-0.87898743	17.369324	3.9969497	-144.87857	-900.34454	-59.024311	-9.0012903	9.0012903	-0.58344001	0.31078762	2544.5149	3.0910056	5.1868658	-131.29112	-883.11938	-50.197071	-8.8940802	8.8940802	-1.10576	482.25485	375.2861	106.96875	447.7388	34.516056	633.10767	180.45627	268.31738	452.6514	0.77819043	0.22180958	0.92842776	0.071572229	1.3128072	0.37419274	284.27502	1.0921789	0.15298036	2.5186877	2.0931547	0.98512685	243.84375
0	Ic1cc2c3c(oc2c(I)c1)CCC(C)(c1cc(oc31)C)c1ccccc1	174.5	11	0.45454547	0.83333331	6	3.1829708	9.2539778	1591	54	20	45	64.032814	1.4229515	18	3	0.06122449	21	49	0	3	0.06122449	28	0	19.420439	13.533015	11.2018	7.8498411	0	580.203	27	0	23	0	0	2	0	2	0	0	31	18.758783	15.34457	12.970182	10.182488	0	0.41972107	5.9541965	158	1.471791	1.513929	-1.513929	0.098413639	0.3035416	58.812347	39.371723	33.834076	0	0	0	0	160.40227	80.022194	0	0	0	0	5.0075121	0.98673332	0.65023685	0.013266685	0.013266685	0.34976315	0	372.44263	245.43198	5.0075121	5.0075121	132.01814	0	1.513	-1.5140001	1.513	-1.5140001	0.098479845	0.30383092	0.98673332	0.65023685	0.013266685	0.013266685	0.34976315	0	372.44263	245.43198	5.0075121	5.0075121	132.01814	0	0.098479845	0.30383092	18.992716	7.0529513	3.0563266	17.801365	6.5934577	2.851733	4.3471313	64.786278	30.689726	12.648769	0	0	0	0	21	0	0	0	0	325.79623	38.841591	0	8.0051899	0	0	0	0	17.268791	37.883099	0	160.50833	18.868406	180.21605	12.6904	19.014692	0	0	17.268791	19.362856	178.88228	0	180.21605	26.280001	1.0751961	377.45013	539.62524	8.651	3.0765712	-196.22482	-1490.9958	74.910172	-8.4025002	8.4025002	-0.70893002	61.601814	8.4088078	-1.9981111	45.748848	0.045436714	-3.1326616	0.6367597	7.3278832	0.18604615	-0.56591874	47.74696	2.9705384	-195.98804	-1481.0219	37.88715	-8.5977898	8.5977898	-0.93567997	0.77705342	11997.393	4.5472984	1.6395301	-180.58911	-1467.4805	67.228279	-8.3812103	8.3812103	-0.72205001	655.284	314.6048	340.67923	649.68585	5.5981264	475.99704	515.78833	26.074432	39.791294	0.48010448	0.51989549	0.99145693	0.008543054	0.72639805	0.78712183	411.64539	1.4724796	0.12356467	3.4181204	2.0456252	1.2015297	394.03125
0	FC(F)(F)C1=CC=C2C(=NC(C)=C2C(=O)N2CCCCC2)=C1	174.5	11	0.45454547	0.83333331	6	3.2168002	8.6225567	1031	36	0	38	64.666359	1.7017462	16	4	0.1	0	40	5	4	0.1	35	0	12.204154	9.7675848	7.3123808	5.2380338	0	309.311	22	0	16	0	3	0	2	1	0	0	24	15.905413	10.620955	10.376029	6.3323517	0	0.46637034	5.5849624	120	1.67417	1.6516508	-1.6516508	0.25276873	0.2049209	84.043205	23.912788	6.6995511	0	0	12.949531	9.0455017	69.361427	12.254904	0	35.725906	0	19.249496	0	0.84905511	0.49989232	0.070448451	0.15094489	0.50010771	0.080496438	231.99779	136.59174	19.249496	41.24453	136.65057	21.995033	1.609	-1.6109999	1.609	-1.6109999	0.25978869	0.20980757	0.84905511	0.47956109	0.070448451	0.15094489	0.52043891	0.080496438	231.99779	131.03638	19.249496	41.24453	142.20593	21.995033	0.25978869	0.20980757	16.84375	6.4814816	3.4404707	13.154859	4.9980516	2.6286573	2.9885757	43.501686	25.358313	7.6665111	2	0	0	0	17	19.249496	0	0	0	222.955	19.649082	0	3.3604901	0	18.899361	23.862217	40.861126	0	26.342255	0	52.929554	56.605217	78.206352	7.7087002	23.862217	64.790184	11.741485	9.5567245	0	109.53477	44.894688	33.326015	32.669998	0.81316513	273.24231	380.37906	2.5697601	5.0969782	-193.28694	-1210.6541	-105.52637	-9.6656399	9.2523403	-6.07411	100.01755	33.540237	-0.5109638	28.087523	0.028131597	-6.543786	-0.11773422	39.160137	39.984779	-0.68074656	28.598486	4.7839265	-192.81259	-1202.9376	-121.23438	-9.7511501	9.4430704	-6.2398701	0.58641297	4286.2974	3.7225752	4.7340651	-176.97609	-1176.4604	-130.22311	-9.66716	9.3402205	-6.1958899	515.69354	293.46384	222.22972	469.53137	46.162205	484.80228	366.90128	71.234131	117.90101	0.56906635	0.43093365	0.91048521	0.089514799	0.94009757	0.7114715	306.23041	1.1332018	0.12091114	3.1222391	1.9023671	1.0856737	272.95312
0	O=C(C=CNc1ccccc1)c1ccc2CCCCc2c1	174.5	13	0.46153846	0.85714287	7	3.4654047	8.4426212	1076	29	12	40	51.455879	1.286397	19	4	0.095238097	12	42	2	5	0.11904762	28	0	12.010179	11.10193	7.4706321	6.7278328	0	277.367	21	0	19	0	0	0	1	1	0	0	23	14.493353	12.786246	10.3265	8.8409014	0	0.48250595	5.523562	106	1.3607267	1.2346065	-1.2346065	0.1514537	0.23266341	43.031178	42.653858	8.6190128	8.458519	0	0	0	104.98786	61.274521	0	0	0	13.703812	0	0.95153016	0.63653302	0.048469819	0.048469819	0.36346698	0	269.02496	179.9662	13.703812	13.703812	102.76257	0	1.234	-1.2359999	1.234	-1.2359999	0.15153971	0.23220065	0.95153016	0.63653302	0.048469819	0.048469819	0.36346698	0	269.02496	179.9662	13.703812	13.703812	102.76257	0	0.15153971	0.23220065	15.879017	8.0222225	4.4875345	11.409887	5.660697	3.1224918	3.0756147	48.011066	22.388933	8.6597099	1	0	0	1	17	13.566921	0	0	5.6825762	232.43556	15.158071	0	4.3738399	0	23.698362	0	0	33.418941	37.736813	0	176.00302	37.736813	2.7567475	8.6619196	23.862217	0	0	9.5567245	20.767498	251.47664	5.6876111	0	29.1	0.67237836	282.72876	412.51624	4.2069998	2.0609729	-139.68199	-935.63104	13.7273	-8.3471804	8.3471804	-0.42289001	63.453625	10.706989	-0.31975028	50.490856	0.030021146	-0.75560623	0.9577179	4.1527524	2.4573839	-2.8847125	50.810608	1.7004917	-139.90317	-924.31897	25.846149	-8.4791603	8.4791603	-0.42817	0.54180205	5795.3955	4.5710306	1.8492038	-130.06346	-919.00208	13.43034	-8.1921997	8.1921997	-0.53412002	551.79779	331.7894	220.00841	532.80396	18.993864	409.4281	271.93039	111.78098	137.49771	0.60128802	0.39871201	0.9655782	0.034421787	0.74198937	0.49280804	317.7056	0.93389559	0.00820587	4.8168192	1.5154628	0.43633765	297
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(=Nc1ccccc1)C(=O)C)C(=Nc1ccccc1)C(=O)C	174.5	14	0.5	1	7	3.4843342	9.9403124	3217	55	18	52	87.815338	1.6887566	18	10	0.18518518	18	54	6	12	0.22222222	30	0	18.166548	13.928204	9.956254	7.4760675	0	458.42999	34	0	24	0	0	0	4	6	0	0	36	24.827698	16.258783	16.184448	10.420687	0	0.33644459	6.1699252	172	1.8611683	2.639405	-2.639405	0.1086698	0.11014429	63.087669	89.311783	13.399102	16.917038	0	13.399102	0	61.274521	73.529427	0	0	11.365152	94.995941	0	0.72612453	0.551512	0.24323352	0.27387547	0.44848797	0.030641947	317.51953	241.16504	106.36109	119.76019	196.1147	13.399102	2.642	-2.6400001	2.642	-2.6400001	0.10862982	0.11022727	0.72612453	0.551512	0.24323352	0.27387547	0.44848797	0.030641947	317.51953	241.16504	106.36109	119.76019	196.1147	13.399102	0.10862982	0.11022727	28.569445	13.5168	7.75	19.032738	8.8841372	5.0456266	4.9732194	63.454273	26.745726	12.28609	4	0	0	0	18	38.498993	0	0	0	260.99197	124.97644	0	4.9225998	0	31.05995	47.724434	101.87002	6.37115	33.57106	0	211.71822	0	77.679024	12.63908	61.895664	33.57106	101.87002	6.37115	11.02699	211.71822	16.888718	66.652031	150.5	0.79802138	437.27972	574.45831	4.072	6.4876566	-262.81726	-2195.6414	88.360893	-9.6187496	9.6187496	-1.93279	107.892	15.00668	-11.399317	49.008976	0.3643322	-6.2942734	2.3507972	4.4036241	2.4542472	36.757591	60.408291	6.1632962	-263.37244	-2159.9995	90.120918	-9.4756899	9.4756899	-2.09566	1.5408114	7671.478	4.0907507	0							665.02948	316.65491	310.58929	483.89334	181.13612	836.60223	819.95569	6.0656157	16.646534	0.47615167	0.46703085	0.72762692	0.27237308	1.2579927	1.2329614	456.01529	1.1122302	0.23072408	3.6334202	1.9368962	1.745268	412.17188
0	O=C(OCC1OC([nH0]2c[nH0]c3c2[nH0]c[nH0]c3N)C(OC(=O)C)C1OC(=O)C)C	174.5	11	0.45454547	0.83333331	6	3.2815378	9.3707809	1920	43	9	47	85.093925	1.8105091	19	12	0.24489796	10	49	3	12	0.24489796	36	0	15.395151	10.171208	8.3385744	3.4082482	1	393.35599	28	0	16	0	0	0	5	7	0	0	30	20.421921	10.894823	13.273765	3.8069658	0	0.38983503	5.9068904	146	1.807308	3.3048732	-3.3048732	0.078524411	0.10456727	94.631508	40.54361	100.84755	20.586502	0	44.125496	0	0	0	0	0	17.047728	47.351883	10.015024	0.68401879	0.19836006	0.19836006	0.31598121	0.80163997	0.11762116	256.60916	74.414635	74.414635	118.54013	300.73468	44.125496	3.302	-3.3050001	3.302	-3.3050001	0.078740157	0.10468987	0.68401879	0.19836006	0.19836006	0.31598121	0.80163997	0.11762116	256.60916	74.414635	74.414635	118.54013	300.73468	44.125496	0.078740157	0.10468987	22.68	9.8712816	5.3890305	17.568066	7.5691562	4.1024694	4.7491221	51.943066	36.588932	9.413126	7	0	0	1	10	60.252247	0	0	17.742489	198.18994	80.717445	0	-0.17209999	32.897186	75.492073	134.99214	20.926258	0	0	0	37.430504	6.0398216	102.30596	9.1497402	115.5862	52.25568	0	25.44577	6.187367	66.468246	44.162651	99.978043	157.75	0.84722966	375.14929	464.28497	-0.80019999	1.8414866	-242.2444	-1880.2499	-182.40489	-8.78899	8.78899	-0.14566	61.883129	21.789801	-2.9853973	26.167063	0.020413686	-3.2572913	0.56407553	2.7888052	0.60712373	10.552972	29.15246	3.1119752	-243.073	-1859.699	-212.12505	-9.0978298	9.0978298	-0.38721001	0.62085009	5398.6299	3.7046647	2.6654477	-219.211	-1841.13	-209.76196	-8.8399601	8.8399601	-0.44145	587.96497	433.79401	154.17096	409.35556	178.60941	1432.3878	509.53503	279.62305	922.85278	0.73778886	0.26221114	0.69622445	0.30377558	2.4361789	0.86660784	395.78293	1.1525333	0.22026543	3.12991	1.9900212	1.4689432	341.29688
0	O=C1C(=CC(C=C2C(=O)C3(C)CCC2C3(C)C)(CCCC)C(=O)OCC)C2CCC1(C)C2(C)C	175	10	0.5	1	5	3.2369697	9.9521065	2970	70	0	78	94.839661	1.2158931	44	16	0.19753087	0	81	5	18	0.22222222	76	0	22.599249	20.966255	13.455943	12.350771	1	468.67798	34	0	30	0	0	0	0	4	0	0	37	25.319626	21.61252	15.731982	13.091682	0	0.34317648	6.2094536	198	1.6997159	2.0800362	-2.0800362	0.13269997	0.15123999	170.61543	32.012836	0	16.917038	0	14.708499	0	66.671326	173.14618	0	0	0	40.700764	2.503756	0.88804227	0.54713947	0.083523169	0.11195771	0.45286053	0.028434537	459.36282	283.02203	43.204517	57.913017	234.25381	14.708499	2.0869999	-2.082	2.0869999	-2.082	0.13224724	0.15129682	0.88804227	0.54713947	0.083523169	0.11195771	0.45286053	0.028434537	459.36282	283.02203	43.204517	57.913017	234.25381	14.708499	0.13224724	0.15129682	27.046019	8.790843	3.5925758	23.734051	7.6825204	3.1305268	5.3628626	85.346893	52.891109	13.464157	3	0	0	0	27	40.700764	0	0	0	408.43668	34.129295	0	6.6293001	0	19.120686	82.58654	20.926258	8.8215923	6.37115	0	35.286369	132.07884	266.60812	13.3995	82.58654	0	8.8215923	6.37115	0	167.3652	40.046944	266.60812	60.439999	0.67573595	517.27582	693.58154	6.1609998	5.2375069	-248.27417	-2589.1143	-68.616951	-8.2490902	8.2490902	-0.15863	694.78735	449.32584	2.0677743	123.97182	0.44544744	-5.8976164	-7.8459535	118.22599	1.4310536	11.561238	121.72464	7.3217835	-248.90828	-2516.9141	56.38517	-6.75734	6.75734	-2.9644401	1.2015277	8462.9297	4.2493558	6.2127271	-234.37137	-2549.137	-73.817497	-8.4253798	8.4253798	-0.43447	733.74768	535.73157	198.01611	694.90125	38.84639	1118.0718	412.26956	337.71542	705.80219	0.73013049	0.26986951	0.94705755	0.05294244	1.5237824	0.56186831	534.13556	0.94067776	0.15249637	3.9278929	2.3319187	1.533873	498.23438
0	O=C(Nc1ccccc1CC)c1cccc2ccccc21	175	10	0.5	1	5	3.1439679	8.4968929	928	33	16	38	49.223755	1.295362	17	5	0.125	17	40	1	5	0.125	22	0	11.966208	11.05796	7.1635017	6.4593778	0	275.35098	21	0	19	0	0	0	1	1	0	0	23	14.656489	12.949383	10.292025	8.8981781	0	0.48250595	5.523562	108	1.5986352	1.3345771	-1.3345771	0.19250618	0.24119082	30.235022	46.919247	0	8.6190128	0	12.949531	0	39.836739	129.04181	0	0	0	13.566921	0.13689101	0.90525115	0.64905441	0.048715107	0.094748855	0.35094559	0.046033747	254.65184	182.58237	13.703812	26.653343	98.722809	12.949531	1.334	-1.334	1.334	-1.334	0.19265367	0.24137931	0.90525115	0.64905441	0.048715107	0.094748855	0.35094559	0.046033747	254.65184	182.58237	13.703812	26.653343	98.722809	12.949531	0.19265367	0.24137931	15.879017	7.5130072	3.6734693	10.927877	5.0645928	2.4370778	2.6354883	46.677483	20.202518	8.6630087	1	0	0	1	17	13.566921	0	0	5.6825762	227.94455	19.649082	0	4.65447	0	23.269535	0	0	30.233366	18.868406	0	199.22096	0	36.082764	8.7721205	23.862217	0	0	6.37115	25.913427	212.94344	5.2587838	33.326015	29.1	0.67717946	281.30518	406.61453	4.8499999	3.6856062	-138.47003	-955.86346	28.41581	-8.6584797	8.6584797	-0.70559001	70.298485	6.2890534	-0.68173188	52.842731	0.003917289	-2.0864754	0.88955808	6.3374028	0.12756512	3.9358225	53.524464	3.2492814	-138.66119	-947.08734	32.99147	-8.6369696	8.6369696	-0.77160001	0.49982789	3718.5696	3.6748924	3.6080866	-128.7131	-937.87085	24.37937	-8.6279097	8.6279097	-0.83506	536.42969	294.39285	242.03688	513.78986	22.639868	392.72006	322.8772	52.355965	69.842857	0.54880041	0.45119959	0.95779526	0.042204723	0.73209971	0.60190028	309.92963	0.93911344	0.11112813	3.5432312	1.7931607	1.1811675	293.20312
0	O=C(Oc1ccc(OC)cc1)c1ccc(cc1)CCCCCCCC	175	19	0.47368422	0.89999998	10	3.9246669	8.9215946	1986	32	12	53	66.111465	1.2473861	28	13	0.24074075	12	54	1	13	0.24074075	41	0	15.293295	14.068549	9.1781397	7.9533944	0	340.46298	25	0	22	0	0	0	0	3	0	0	26	17.907566	15.493353	12.223877	9.7146749	0	0.41335541	5.7004399	116	1.5378691	1.6667103	-1.6667103	0.17925635	0.20874074	99.717758	63.836285	0	0	0	14.708499	0	93.140587	86.764053	0	0	0	16.070677	2.503756	0.91165578	0.52683079	0.049302842	0.088344187	0.47316924	0.039041344	343.45868	198.47908	18.574432	33.282932	178.26254	14.708499	1.67	-1.668	1.67	-1.668	0.17904192	0.2086331	0.91165578	0.52683079	0.049302842	0.088344187	0.47316924	0.039041344	343.45868	198.47908	18.574432	33.282932	178.26254	14.708499	0.17904192	0.2086331	21.301775	12.398438	8.0443211	16.779224	9.6624584	6.2191262	6.4851422	59.796204	35.399796	10.338558	1	0	0	0	19	13.566921	0	0	0	306.61139	36.633049	0	5.8173699	21.999775	7.7454643	0	0	30.233366	54.252274	0	141.14548	113.21043	43.81287	10.14745	23.862217	21.999775	0	16.858006	0	273.2243	7.7454643	68.709885	35.529999	0.66674143	376.74161	510.63721	6.882	2.6065459	-180.57314	-1267.2708	-109.36485	-8.9368401	8.9368401	-0.40356001	63.580334	16.255583	-1.3045553	49.899776	0.038090844	0.19963327	0.95596743	4.574265	1.5988095	-8.1433487	51.20433	2.2112193	-181.10402	-1254.4248	-100.00299	-8.7762499	8.7762499	-0.55105001	0.43148795	12542.306	6.0695114	2.4067259	-169.97214	-1249.8812	-103.43505	-9.0230303	9.0230303	-0.46046001	707.8949	499.33521	208.55969	665.71289	42.181984	833.88977	347.87756	290.77551	486.01221	0.70538044	0.29461956	0.9404121	0.059587922	1.1779853	0.49142545	415.19983	0.92868054	0.025842363	6.4559288	1.228227	1.0378267	366.60938
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNC=1C(=O)N(N(C)C=1C)c1ccccc1	175	16	0.5	1	8	3.7212596	9.9750633	3709	66	12	57	94.761055	1.6624746	22	8	0.13114753	12	61	7	9	0.14754099	42	0	19.234316	14.773502	10.811038	6.5267091	1	470.48898	35	0	25	0	0	0	6	4	0	0	39	24.852642	16.999271	16.807438	9.1185913	0	0.34185782	6.2854023	194	1.2726338	3.0486467	-3.0486467	0.093770422	0.11754197	93.773941	68.928558	22.018116	8.6190128	10.324173	38.848595	0	72.258308	73.529427	0	9.4210396	3.8753545	40.837654	7.7675405	0.77420497	0.46132502	0.11657119	0.22579505	0.53867495	0.10922385	348.5484	207.68932	52.480549	101.65331	242.51241	49.172764	3.0480001	-3.05	3.0480001	-3.05	0.093832023	0.11737705	0.77420497	0.46132502	0.11657119	0.22579505	0.53867495	0.10922385	348.5484	207.68932	52.480549	101.65331	242.51241	49.172764	0.093832023	0.11737705	26.60092	11.00654	4.8188233	18.252615	7.4617033	3.2383411	3.8913028	68.477448	32.864555	12.687093	5	0	0	3	16	50.121803	0	0	15.103616	266.40894	80.804871	13.566921	2.0165	42.025085	21.534889	71.586647	25.385227	3.185575	94.342026	0	181.24644	0	38.839512	13.05882	71.586647	19.664799	67.410309	15.07022	10.756924	176.00302	18.533098	99.120392	117.58	0.77357715	450.20172	608.19916	1.688	5.427515	-261.09821	-2216.3271	83.084518	-8.0904598	8.0904598	-0.79003	142.76933	50.049656	2.5193756	68.224556	0.46557361	-10.319117	0.81926674	6.2744198	0.98569077	16.935865	65.705177	5.8044629	-261.71323	-2199.2671	17.44622	-8.4490805	8.4490805	-0.82704997	0.51995212	10171.062	4.6495233	5.7704263	-236.15155	-2167.3481	7.1729898	-8.0378904	8.0378904	-0.88960999	736.97552	459.99326	276.98227	598.1969	138.77864	1402.0594	844.79596	183.01099	557.26349	0.62416357	0.37583646	0.81169164	0.18830834	1.9024504	1.1463012	466.21298	1.0890949	0.088279165	4.1713209	2.7444575	1.239375	432
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccccc1C#Cc1[nH0]cccc1	175	9	0.55555558	1.25	4	2.9142587	8.7945652	966	47	18	44	81.311653	1.8479922	11	7	0.15555556	18	45	4	8	0.17777778	22	1	16.222771	10.273502	8.5811586	5.5207257	0	453.323	33	0	19	0	0	0	5	9	0	0	34	24.543242	12.526733	15.611969	8.1742344	0	0.33706582	6.0874629	160	0.0000000109	3.0402877	-3.0402877	0.10317754	0.11492237	29.00082	83.275803	8.9080906	0	18.782692	13.399102	13.399102	52.573208	52.573208	0	0	5.6825762	135.7242	7.7675405	0.53749341	0.60396338	0.35426062	0.46250659	0.39603662	0.10824597	226.33113	254.32072	149.17432	194.7552	166.76561	45.580898	3.0409999	-3.039	3.0409999	-3.039	0.10325551	0.11484041	0.53749341	0.60396338	0.35426062	0.46250659	0.39603662	0.10824597	226.33113	254.32072	149.17432	194.7552	166.76561	45.580898	0.10325551	0.11484041	29.231834	14.533081	9.1836739	19.29525	9.4571228	5.9141665	5.5296221	53.492722	18.369276	10.759309	2	0	0	1	17	5.6825762	0	0	0	212.51363	177.68047	13.566921	3.506408	25.385227	45.127995	0	237.80118	5.9423227	0	0	176.00302	0	16.270418	11.13834	28.342464	42.170757	203.74004	45.246899	11.02699	176.00302	0	0	216.39999	0.89798313	421.08633	504.82352	4.809	3.1087146	-281.24875	-1950.8669	125.07508	-9.6601105	9.6601105	-2.4762001	79.417519	12.545929	-16.56559	47.623955	0.089860179	-16.359709	2.7396421	4.8697834	9.8374157	11.548346	64.189545	3.2613099	-281.90826	-1945.2797	150.99329	-9.4659204	9.4659204	-2.6470001	0.9017958	12937.366	5.3421869	2.7633059	-254.11501	-1906.9811	61.627251	-9.7853699	9.7853699	-2.46978	712.15863	297.61838	414.54025	376.26932	335.88931	905.05743	1259.7878	116.92189	354.73038	0.41791022	0.58208978	0.52835041	0.47164956	1.270865	1.7689708	430.66278	1.2422466	0.040085901	5.1198311	2.080683	1.0250651	364.92188
0	O=C1CC2CC(OC(=O)C)CCC2(C)C2CCC3(C)C(CCC3OC(=O)c3ccccc3)C12	175	17	0.47058824	0.8888889	9	3.7331858	9.7796488	3176	64	6	69	89.155312	1.2921059	36	8	0.10958904	6	73	3	8	0.10958904	64	0	20.048948	18.007708	12.681149	11.189124	1	452.591	33	0	28	0	0	0	0	5	0	0	37	23.380104	18.965891	15.720017	12.354974	0	0.35823497	6.2094536	188	1.2929406	2.198375	-2.198375	0.13377215	0.14195704	153.35373	39.667561	8.458519	0	0	29.416998	0	85.418999	74.260063	0	0	0	40.700764	5.0075121	0.82780653	0.47076508	0.10476722	0.17219345	0.52923489	0.067426234	361.15887	205.38734	45.708275	75.125275	230.8968	29.416998	2.198	-2.198	2.198	-2.198	0.13375796	0.14194722	0.82780653	0.47076508	0.10476722	0.17219345	0.52923489	0.067426234	361.15887	205.38734	45.708275	75.125275	230.8968	29.416998	0.13375796	0.14194722	24.68371	9.465066	4.3895745	21.031813	8.0224571	3.7063434	5.1129341	77.294548	46.061451	12.639204	3	0	0	0	25	40.700764	0	0	0	321.69553	42.88303	0	5.3653998	0	21.178539	82.661507	0	44.690975	0	0	88.215919	150.94725	99.978043	12.33165	93.586426	0	17.643185	16.122873	0	239.16316	21.178539	99.978043	69.669998	0.7120837	436.28415	635.58679	5.4910002	3.6248415	-246.51682	-2287.9565	-218.52782	-9.9574604	9.9574604	-0.29332	111.28952	27.15156	-3.2917805	58.999062	0.12438319	-3.2380474	0.79029304	10.868262	0.69862485	13.355961	62.290844	3.4139795	-247.19136	-2250.0583	-153.52795	-9.6890001	9.6890001	-0.41859001	0.68681002	10801.013	4.8851657	3.6788094	-231.67644	-2259.7671	-207.61906	-10.02642	10.02642	-0.38863	718.1059	508.49051	209.61537	635.48926	82.6166	1117.6621	460.73459	298.87512	656.92755	0.7080996	0.29190037	0.88495207	0.11504794	1.5564029	0.64159703	471.4848	0.99610794	0.10007019	4.3816781	2.0367415	1.3860946	454.35938
0	S=C1NC(C)=C(C(=O)OC)C(N1)c1ccc([N+](=O)[O-])cc1	175	10	0.5	1	5	3.1165483	8.5033665	910	34	6	34	64.007416	1.8825711	13	6	0.17142858	6	35	4	6	0.17142858	25	0	12.191703	7.8867512	6.4550166	3.3987174	0	307.32999	21	0	13	0	0	0	3	4	0	1	22	15.568549	8.8698788	9.9347591	4.5436769	0	0.46827638	5.4594316	106	2.0491331	1.7853463	-1.7853463	0.16388051	0.17638972	82.1698	43.505623	48.622536	0	0	21.408051	0	20.956217	24.509808	0	0	0	47.771751	2.503756	0.75404304	0.32850349	0.17250277	0.24595699	0.67149651	0.073454216	219.76398	95.741531	50.275509	71.683556	195.70601	21.408051	1.7869999	-1.783	1.7869999	-1.783	0.16396195	0.17666854	0.75404304	0.32850349	0.17250277	0.24595699	0.67149651	0.073454216	219.76398	95.741531	50.275509	71.683556	195.70601	21.408051	0.16396195	0.17666854	17.355371	7.5130072	4.0500002	13.877098	5.935339	3.1700108	3.9221561	40.95631	20.801691	7.8431563	2	0	0	2	10	44.951431	0	0	11.365152	143.44553	77.70903	0	1.4281	36.0215	15.115602	34.862103	50.935009	3.185575	41.326191	0	70.572739	3.9819686	81.274788	7.9534798	41.94772	0	86.956512	13.109866	2.7567475	70.572739	8.0299854	113.90191	128.27	0.84676421	291.44754	362.94638	1.84	6.9012737	-170.69461	-1094.0608	-13.65417	-9.1852198	9.1852198	-1.27988	53.42144	8.4357138	-1.8734196	35.871635	0.1798654	-9.7080965	1.0187639	3.4295595	1.8363488	4.4859047	37.745052	7.0236087	-172.59917	-1089.1398	-3.4623699	-9.3421402	9.3421402	-1.4037	1.3556243	4021.2136	3.6172297	7.1112309	-155.42818	-1066.8412	-24.102119	-9.2132902	9.2132902	-1.57452	512.70801	373.51056	139.19743	397.48587	115.22213	667.46338	248.18903	234.31314	419.27438	0.72850543	0.27149457	0.77526754	0.22473246	1.3018392	0.4840748	304.82538	1.1526676	0.17050742	2.884104	1.8969817	1.19092	266.625
0	O=[N+]([O-])c1cc(N(C(=O)C)C(=O)C)c(C=Cc2ccccc2)c([N+](=O)[O-])c1C=Cc1ccccc1	175	14	0.5	1	7	3.5049253	10.026553	3486	57	18	56	90.497116	1.6160198	21	11	0.18965517	18	58	6	13	0.22413793	34	0	18.951385	15.160254	10.476664	8.2200851	0	471.46899	35	0	26	0	0	0	3	6	0	0	37	25.534805	17.802753	16.701284	11.570517	0	0.32906306	6.2094536	176	1.8776141	2.6593111	-2.6593111	0.11045503	0.10248875	75.342575	80.944946	2.2085397	0	25.899061	13.399102	0	28.926888	147.05885	0	0	0	94.995941	0	0.71352172	0.5780623	0.20264681	0.28647825	0.4219377	0.083831452	334.48181	270.98166	94.995941	134.2941	197.79424	39.298164	2.655	-2.6619999	2.655	-2.6619999	0.11073446	0.10255447	0.71352172	0.5780623	0.20264681	0.28647825	0.4219377	0.083831452	334.48181	270.98166	94.995941	134.2941	197.79424	39.298164	0.11073446	0.10255447	29.554419	14.235294	7.9926538	20.09889	9.5618544	5.3206434	5.4909329	67.874657	29.365347	12.943366	2	0	0	0	23	27.133842	0	0	0	312.83453	113.85981	0	5.7431998	3.1243138	24.688799	47.724434	101.87002	12.7423	0	0	194.07503	70.572739	74.922272	13.43318	61.895664	0	104.99433	12.7423	8.2702427	194.07503	81.090302	66.652031	129.02	0.77225137	468.77591	610.51233	6.4780002	2.0878632	-266.7662	-2243.5251	66.366188	-9.5100899	9.5100899	-1.7235301	139.56915	10.104481	-10.122729	61.268368	0.21583596	-3.4950926	2.4502363	7.3212857	1.1386641	58.208942	71.391098	1.4534734	-267.34048	-2216.4399	74.625977	-9.5089197	9.5089197	-1.78819	0.21111538	10047.701	4.6164355	1.4316176	-244.7831	-2197.6685	20.24127	-9.7548399	9.7548399	-1.7741899	729.15161	370.95786	358.19373	543.86108	185.2905	984.89313	953.51172	12.764133	31.381418	0.5087527	0.49124727	0.74588203	0.25411794	1.3507385	1.3077003	481.19846	1.0653538	0.072642371	4.2052369	2.5175724	1.1334059	442.54688
0	BrC(=Cc1ccccc1)c1cc(C=Cc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	175	14	0.5	1	7	3.5302145	9.4473104	2296	44	18	44	73.504135	1.6705486	15	6	0.13043478	18	46	4	8	0.17391305	24	0	16.651636	12.160254	9.3735924	7.2141018	0	451.276	29	1	22	0	0	0	2	4	0	0	31	20.802753	14.648053	13.952397	10.398979	0	0.3796615	5.9541965	146	1.6421711	1.8928056	-1.8928056	0.15095611	0.13647029	2.2522078	88.708839	0	0	0	13.399102	0	84.806641	134.80394	0	0	0	67.862099	0	0.79261261	0.73366153	0.17319144	0.20738742	0.26633847	0.034195967	310.57162	287.47269	67.862099	81.2612	104.36015	13.399102	1.893	-1.893	1.893	-1.893	0.15108293	0.13629159	0.79261261	0.73366153	0.17319144	0.20738742	0.26633847	0.034195967	310.57162	287.47269	67.862099	81.2612	104.36015	13.399102	0.15108293	0.13629159	23.658689	11.571428	6.7383409	17.393587	8.4066858	4.8526363	5.0421524	57.179893	20.200106	11.36181	0	0	0	0	23	0	0	0	0	299.89471	81.2612	0	6.5664001	0	14.171232	0	101.87002	12.7423	0	0	214.77332	52.929554	51.46759	11.83608	14.171232	0	101.87002	12.7423	8.5685997	211.71822	52.929554	45.954094	91.639999	0.86530471	391.83282	521.52264	7.9310002	6.2812762	-219.55289	-1567.8241	129.32385	-9.6106501	9.6106501	-1.61043	96.026115	7.2905169	-7.4078193	50.292561	0.064976707	-3.7599051	1.2284453	4.9753985	0.62365323	32.174217	57.700382	6.4315329	-219.64043	-1554.1692	139.81622	-9.5443296	9.5443296	-1.75617	1.1848288	9057.1963	4.4799767	6.2389798	-203.02751	-1539.0222	105.2863	-9.7581701	9.7581701	-1.7824301	675.97217	284.80411	391.16806	534.22455	141.74762	539.13422	740.48114	106.36394	201.34694	0.42132521	0.57867479	0.79030555	0.20969446	0.79756862	1.0954313	418.94998	1.1819793	0.032440338	4.3049388	2.3755155	0.77537119	381.79688
0	O=C1ON(C=C1c1ccccc1)c1ccccc1	175	10	0.5	1	5	3.0474527	8.0321035	614	25	12	29	42.224342	1.4560118	11	2	0.064516127	12	31	2	2	0.064516127	17	0	9.614563	8.350853	5.6826706	4.6100426	1	237.258	18	0	15	0	0	0	1	2	0	0	20	12.372033	10.087576	8.8433371	6.7079082	0	0.53921634	5.321928	94	1.5764958	1.1581672	-1.1581672	0.27004847	0.22241779	23.445467	49.127785	0	0	0	0	14.708499	26.718348	98.03923	0	0	5.9023595	13.566921	0	0.85236931	0.62298703	0.084097438	0.14763071	0.37701297	0.063533269	197.33083	144.22685	19.46928	34.17778	87.281754	14.708499	1.158	-1.158	1.158	-1.158	0.27029362	0.22279793	0.85236931	0.62298703	0.084097438	0.14763071	0.37701297	0.063533269	197.33083	144.22685	19.46928	34.17778	87.281754	14.708499	0.27029362	0.22279793	13.005	5.9698215	2.9629629	8.2133408	3.6565726	1.773903	1.6684821	36.438725	15.559277	6.9756093	1	0	0	0	13	13.566921	0	0	0	182.80153	27.31041	0	3.0058999	5.7386465	7.7454643	35.080978	0	3.185575	0	0	196.83177	0	2.7567475	6.9432001	35.080978	0	5.7386465	3.185575	5.9423227	193.64619	7.7454643	0	29.540001	0.72790456	231.50861	325.94656	3.5380001	4.5129495	-126.42986	-746.34167	62.932091	-8.5822601	8.5822601	-0.91057998	57.117977	15.668409	1.2283831	36.680084	0.000153336	-2.306174	0.5757913	3.6151099	0.77522671	0.57842761	35.451702	4.3671684	-126.66459	-743.76556	43.654819	-8.5980396	8.5980396	-0.86852998	0.73513436	3004.3052	3.5584559	4.3140054	-116.77963	-728.24091	37.31348	-8.5967598	8.5967598	-0.9745	459.33856	242.69444	216.64412	400.66855	58.670013	281.04016	250.8739	26.050322	30.166273	0.52835631	0.47164366	0.87227285	0.12772717	0.61183667	0.54616338	257.33014	1.0024765	0.0000781	3.7539499	1.5404543	0.033183035	236.67188
0	s1c2ccccc2[nH0]c1C(=NNc1cccc(O)c1)C#N	175	11	0.45454547	0.83333331	6	3.3125939	8.4712286	1005	29	15	31	53.757446	1.7341112	10	5	0.15151516	16	33	1	6	0.18181819	15	1	11.632401	8.1188021	6.9651031	4.1487174	0	294.33798	21	0	15	0	0	0	4	1	0	1	23	14.656489	9.828063	10.258351	6.0244045	0	0.48250595	5.523562	108	1.4700928	1.5836829	-1.5836829	0.13722071	0.22718017	6.6995511	57.956772	20.299505	35.079182	10.324173	0	0	53.204216	49.019615	0	31.038883	0	5.6825762	7.7675405	0.91419452	0.52951157	0.048543755	0.085805453	0.47048846	0.037261695	253.29773	146.71283	13.450116	23.774288	130.35918	10.324173	1.5829999	-1.585	1.5829999	-1.585	0.13708149	0.22712934	0.91419452	0.52951157	0.048543755	0.085805453	0.47048846	0.037261695	253.29773	146.71283	13.450116	23.774288	130.35918	10.324173	0.13708149	0.22712934	15.879017	7.5130072	4.0500002	11.093159	5.1457429	2.731813	2.7182162	41.16993	15.85207	8.3192863	4	0	0	2	11	32.846104	0	0	9.4210396	170.71268	37.232784	13.566921	3.3416841	25.385227	37.430504	0	47.661102	0.92957383	16.663008	0	144.0354	0	39.277863	8.3499498	0	89.89312	0	22.774748	23.534904	141.14548	2.7567475	31.277687	81.300003	0.79654104	277.07202	369.52017	3.2420001	4.5790648	-147.32155	-893.69122	118.78876	-8.7080498	8.7080498	-1.13533	57.608658	13.583178	1.1068363	37.476852	0.000216584	-3.6046524	-0.29972905	3.0761585	0.44465747	3.7719784	36.370018	4.0632424	-148.98364	-895.72113	89.381821	-8.8464098	8.8464098	-1.2372	0.91613036	5169.5103	4.1908445	3.9383731	-132.52933	-866.0368	116.17734	-8.8736601	8.8736601	-1.4355	528.17871	288.36325	239.81548	470.01791	58.160831	456.47903	380.10751	48.547791	76.371521	0.54595774	0.45404229	0.88988417	0.11011581	0.86425108	0.719657	297.1369	1.0700768	0.00000827	4.4884276	1.6265476	0.012909668	275.0625
0	FC(F)(F)C(C(=O)Nc1cccc(C)c1)C(F)(F)F	175	8	0.5	1	4	2.9299452	8.2186832	694	27	6	28	52.513088	1.8754675	9	6	0.21428572	6	28	1	6	0.21428572	21	0	9.5627861	6.3867512	5.0254102	3.1873927	0	285.18698	19	0	11	0	6	0	1	1	0	0	19	14.844935	7.1378284	8.5148735	4.121027	0	0.48546076	5.2479277	96	2.7051032	1.8946151	-1.8946151	0.21619257	0.17175156	19.495708	21.326929	0	8.6190128	12.949531	0	18.091003	45.466026	24.509808	0	71.451813	0	13.566921	0.13689101	0.81009442	0.6584146	0.058162216	0.18990558	0.34158543	0.13174337	190.86929	155.13145	13.703812	44.744347	80.482185	31.040535	1.897	-1.898	1.897	-1.898	0.21613073	0.17123288	0.81009442	0.6584146	0.058162216	0.18990558	0.34158543	0.13174337	190.86929	155.13145	13.703812	44.744347	80.482185	31.040535	0.21613073	0.17123288	17.052631	6.1854935	5.1199999	13.356193	4.7737813	3.9061296	3.3557656	30.605137	18.674864	5.5817518	1	0	0	1	15	13.566921	0	0	5.6825762	186.60233	19.649082	0	3.67432	0	38.788567	23.862217	0	7.5963712	0	0	70.572739	0	125.84344	5.5408702	23.862217	89.760681	19.929829	3.185575	20.767498	70.572739	5.2587838	33.326015	29.1	0.99252349	235.61365	287.33527	2.8765199	4.551137	-215.60825	-1118.4036	-323.2601	-9.1926899	9.1926899	-0.34053001	34.369171	6.0208607	-9.7234974	17.733969	0.028315192	-6.7444701	0.18958339	1.9314338	1.2438627	8.4650078	27.457468	4.4775643	-214.23351	-1105.5447	-297.63718	-9.2478304	9.2478304	-0.53653002	0.75416028	3151.2771	3.3241334	4.7520714	-196.9559	-1072.3066	-331.93024	-9.224	9.224	-0.50405002	436.81741	162.17441	274.64301	407.41202	29.405382	307.64487	521.2724	112.46857	213.62753	0.37126362	0.62873638	0.93268269	0.067317337	0.70428711	1.1933416	244.74863	1.3519976	0.042774603	3.2230976	1.4530741	0.66660178	210.9375
0	[nH0]1[nH0](CN(C[nH0]2[nH0]c(C)cc2C)c2ccc(N(C[nH0]3[nH0]c(C)cc3C)C[nH0]3[nH0]c(C)cc3C)cc2)c(C)cc1C	175	15	0.46666667	0.875	8	3.7910278	10.386426	5546	59	26	80	112.45113	1.4056391	40	18	0.21428572	26	84	0	18	0.21428572	58	0	24.919365	20.447229	13.696658	8.1307678	0	540.71997	40	0	30	0	0	0	10	0	0	0	44	28.551313	22.258783	19.049755	10.517781	0	0.30726835	6.4594316	216	1.2413421	2.5974493	-2.5974493	0.038413916	0.097658902	142.56657	165.77773	0	0	0	0	0	248.02065	0	0	37.684158	0	0	0	1	0.48094478	0	0	0.51905525	0	594.04913	285.7048	0	0	308.3443	0	2.586	-2.5999999	2.586	-2.5999999	0.038669761	0.097692311	1	0.48094478	0	0	0.51905525	0	594.04913	285.7048	0	0	308.3443	0	0.038669761	0.097692311	31.425619	13.749023	7.9458656	23.364187	10.139184	5.8264599	5.9223447	90.471718	55.60828	15.736875	4	0	0	0	20	37.684158	0	0	0	460.89761	66.995514	0	6.2491598	6.2486277	73.758316	0	0	22.05398	0	0	141.14548	0	344.16461	15.9024	0	73.758316	6.2486277	22.05398	5.513495	213.18848	0	266.60812	77.760002	0.69505227	594.04913	777.95587	2.7679999	2.6359351	-279.80096	-2858.668	316.24341	-8.1100101	8.1100101	0.42749	81.037437	24.290539	-7.1532001	37.025288	0.046483025	-2.8482904	3.3901868	5.9705286	3.6313493	10.314411	44.17849	0							0.53362775	15095.506	5.2836933	0							905.43451	624.41052	281.02402	904.521	0.91353792	1614.7256	730.66248	343.38647	884.06311	0.68962526	0.31037477	0.99899107	0.00100895	1.7833709	0.80697435	637.59564	0.96007991	0.10857552	4.9531908	2.4397259	1.632116	563.20312
0	O=[N+]([O-])c1c(C=Cc2ccccc2)c(N)cc(N)c1C=Cc1ccccc1	175	14	0.5	1	7	3.5009313	9.2285633	1914	41	18	46	68.510841	1.4893662	19	7	0.14583333	18	48	3	9	0.1875	27	0	14.578665	12.160254	8.3861904	7.2200847	0	357.41299	27	0	22	0	0	0	3	2	0	0	29	19.225405	14.648053	13.058551	10.415816	0	0.40063059	5.8579812	136	1.6023561	1.9808843	-1.9808843	0.14549629	0.15223601	13.399102	72.425903	34.476051	0	0	6.6995511	0	41.181789	147.05885	0	0	0	33.931049	13.302238	0.85120928	0.64962888	0.13030788	0.1487907	0.35037112	0.018482819	308.54169	235.47392	47.233288	53.932838	127.00061	6.6995511	1.98	-1.983	1.98	-1.983	0.14545454	0.1522945	0.85120928	0.64962888	0.13030788	0.1487907	0.35037112	0.018482819	308.54169	235.47392	47.233288	53.932838	127.00061	6.6995511	0.14545454	0.1522945	21.702734	10.683761	5.9903998	14.711287	7.1239133	3.9456768	3.8815529	56.293068	20.706932	10.624733	0	0	0	2	20	0	0	0	35.484978	249.98961	54.029701	0	5.0999999	65.794373	7.0856161	0	50.935009	12.7423	0	0	194.07503	70.572739	8.2702427	11.26612	7.0856161	0	50.935009	12.7423	8.2702427	259.86942	70.572739	0	97.860001	0.71773177	362.47455	497.97574	5.7340002	5.3021526	-187.98344	-1394.8878	109.22483	-8.6852903	8.6852903	-0.26589	116.02007	12.773598	-0.110562	58.925888	0.027557628	-4.4460454	0.99890924	5.5550523	0.18872172	37.739067	59.036449	5.3784018	-188.25249	-1384.4745	121.5955	-9.0338602	9.0338602	-0.63787001	1.0936527	7408.5073	4.5528169	4.9250493	-172.09605	-1367.2733	95.904297	-8.7905903	8.7905903	-0.52556002	635.80591	358.86063	276.94528	555.93958	79.866318	710.54407	549.1825	81.915367	161.36159	0.56441855	0.43558148	0.87438571	0.1256143	1.1175487	0.86375803	391.26706	1.0121877	0.039976455	4.5328636	2.0519428	0.90630585	353.10938
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C)C=Cc1ccccc1N	175	11	0.45454547	0.83333331	6	3.2584436	8.6298723	1087	34	12	35	60.060944	1.7160269	13	6	0.16666667	12	36	3	7	0.19444445	21	0	11.723573	8.6188021	6.3589201	4.8927345	0	299.28598	22	0	15	0	0	0	3	4	0	0	23	16.275656	10.120955	10.396754	6.8433366	0	0.4530769	5.523562	110	1.9372511	1.7323612	-1.7323612	0.16431132	0.1742028	21.704248	56.642601	17.238026	0	0	13.399102	0	57.720928	49.019615	0	0	0	67.862099	6.6511192	0.69710237	0.62450099	0.25673166	0.3028976	0.37549898	0.046165954	202.32542	181.25375	74.513214	87.912315	108.98398	13.399102	1.7309999	-1.7309999	1.7309999	-1.7309999	0.16464472	0.17446563	0.69710237	0.62450099	0.25673166	0.3028976	0.37549898	0.046165954	202.32542	181.25375	74.513214	87.912315	108.98398	13.399102	0.16464472	0.17446563	18.340265	8.203125	4.75	12.616021	5.5328369	3.1582031	3.1728356	41.576309	16.06369	7.9392991	0	0	0	1	14	0	0	0	17.742489	170.55809	87.960747	0	3.5640199	32.897186	14.171232	0	101.87002	9.5567245	0	0	105.85911	35.286369	41.596256	8.4270201	14.171232	0	101.87002	9.5567245	8.2702427	138.75629	35.286369	33.326015	117.66	0.80086148	290.23773	373.70508	4.0739999	4.3811111	-173.21989	-1103.0002	69.507332	-8.5694399	8.5694399	-1.57982	81.258377	10.554124	-7.3496041	36.143845	0.046544004	-5.0372863	1.3398174	4.2993875	1.7201591	28.874659	43.493446	6.0597529	-173.5887	-1091.8403	91.338074	-9.0629396	9.0629396	-1.62402	1.2822543	4495.9873	3.8758714	4.8796115	-157.50693	-1078.3137	45.31554	-8.6254301	8.6254301	-1.67298	517.46252	260.36285	257.09967	363.37811	154.08441	450.68811	445.03952	3.2632046	5.6486073	0.50315309	0.49684691	0.70223075	0.29776922	0.87095797	0.86004204	304.71133	1.0998739	0.026394282	3.6480143	1.7653308	0.59266794	272.10938
0	O=C(Oc1cccc(N=[N+]([O-])c2cccc(OC(=O)c3ccccc3)c2)c1)c1ccccc1	175	19	0.47368422	0.89999998	10	3.994967	9.7668524	3792	48	24	51	78.413971	1.5375288	18	8	0.14814815	24	54	3	9	0.16666667	27	0	17.327974	14.392304	10.018634	7.9641018	0	438.439	33	0	26	0	0	0	2	5	0	0	36	23.045395	17.346724	16.080521	11.565646	0	0.3512581	6.1699252	168	1.1941917	2.328048	-2.328048	0.12833528	0.11766966	35.626438	93.693985	0	0	6.6995511	29.416998	0	85.784325	112.85795	0	26.386564	0	32.141354	0	0.83848381	0.60853249	0.076054916	0.1615162	0.39146751	0.085461281	354.34927	257.1702	32.141354	68.257904	165.43698	36.11655	2.332	-2.3310001	2.332	-2.3310001	0.12821612	0.11754612	0.83848381	0.60853249	0.076054916	0.1615162	0.39146751	0.085461281	354.34927	257.1702	32.141354	68.257904	165.43698	36.11655	0.12821612	0.11754612	26.074074	13.347222	8	17.431965	8.8011436	5.2223244	4.649128	63.972275	27.043726	12.417602	4	0	0	0	20	53.520405	0	0	0	288.96997	67.304466	0	6.0507002	21.999775	19.414993	0	26.836138	54.095581	16.663008	0	317.57733	0	16.000351	12.10604	51.648499	38.662785	26.836138	16.858006	5.513495	317.57733	15.490929	0	93.709999	0.75746572	422.60718	578.82355	6.5409999	4.1935163	-242.24609	-1790.8439	31.574881	-9.3935699	9.3935699	-0.79785001	113.94688	17.363806	-3.9809735	74.712105	0.13895905	-3.8286953	1.7437242	6.4570785	0.91945285	13.531206	78.693077	4.4413738	-242.72963	-1773.9786	8.37008	-9.1495104	9.1495104	-0.98729998	0.90533036	15232.461	5.8942757	4.3343649	-223.11931	-1755.8225	0.49041	-9.3347397	9.3347397	-1.01279	760.53345	419.28467	341.24881	687.55188	72.981552	977.77179	795.45093	78.035858	182.32086	0.55130339	0.44869664	0.90403897	0.095961004	1.2856394	1.0459118	453.03998	1.0758414	0.081272818	5.9129038	1.7727212	1.6856735	407.53125
0	S=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1ccccc1	175.2	12	0.5	1	6	3.341794	8.885973	1365	36	12	42	66.708061	1.5882871	18	6	0.13636364	12	44	3	6	0.13636364	29	0	14.099201	11.05796	8.1002417	5.7522707	0	338.431	24	0	19	0	0	0	2	2	0	1	26	16.940947	12.819627	11.647867	7.9519253	0	0.43739632	5.7004399	122	1.598316	1.7771463	-1.7771463	0.16495103	0.17268087	32.662334	75.755814	48.622536	0	0	14.708499	0	23.164757	122.54904	0	0	0	13.840703	2.503756	0.90697342	0.48548424	0.048963737	0.093026564	0.51451576	0.044062827	302.75449	162.05826	16.34446	31.052958	171.74918	14.708499	1.779	-1.775	1.779	-1.775	0.16469927	0.17295775	0.90697342	0.48548424	0.048963737	0.093026564	0.51451576	0.044062827	302.75449	162.05826	16.34446	31.052958	171.74918	14.708499	0.16469927	0.17295775	18.781065	9.087347	5.0192595	14.554942	6.9588661	3.8106623	4.2202454	52.146275	25.011726	9.8395481	2	0	0	2	16	44.951431	0	0	11.365152	222.87704	37.07843	0	3.3566999	36.0215	8.0299854	34.862103	0	6.37115	5.9423227	0	176.43184	3.9819686	99.444305	9.7307396	34.862103	0	36.0215	16.295441	0	197.35811	8.0299854	78.518044	82.449997	0.74541283	333.80743	454.01822	3.6930001	4.1823258	-170.33475	-1278.4135	18.633329	-8.9671497	8.9671497	-0.70230001	68.325226	10.501422	0.56664461	45.354111	0.10804924	-3.7432916	0.20948368	4.0829015	0.71865004	8.0692596	44.787468	3.7144761	-172.12906	-1266.9907	14.20451	-9.1058998	9.1058998	-0.62532997	0.7549032	4600.4683	3.686939	4.132967	-157.18695	-1254.9001	12.39819	-9.0360498	9.0360498	-1.23168	560.4314	358.03052	202.40091	516.83936	43.592091	636.93628	359.26163	155.62961	277.67465	0.63884801	0.36115196	0.92221689	0.077783093	1.1365106	0.64104474	357.29745	1.0258399	0.14537099	2.9174736	2.2454622	1.1123611	329.90625
0	S(C)c1cc2N(N(c3ccccc3)C(=O)c2c2c3ccccc3OCCc21)C	175.5	11	0.45454547	0.83333331	6	3.1661813	9.3721733	1740	57	18	48	73.59771	1.5332857	20	4	0.07692308	18	52	1	4	0.07692308	33	0	16.623384	13.687716	10.521012	6.6689377	1	388.491	28	0	23	0	0	0	2	2	0	1	32	19.250347	15.681434	13.702708	9.1910715	0	0.40790597	6	158	1.4855993	1.6788869	-1.6788869	0.16425848	0.20475769	65.963455	90.202087	0	0	0	12.949531	0	80.653206	73.529427	19.760618	0	0	13.566921	2.503756	0.91919279	0.5290966	0.044749036	0.080807194	0.47090343	0.036058161	330.1088	190.01393	16.070677	29.020208	169.11508	12.949531	1.679	-1.681	1.679	-1.681	0.16438356	0.20464009	0.91919279	0.5290966	0.044749036	0.080807194	0.47090343	0.036058161	330.1088	190.01393	16.070677	29.020208	169.11508	12.949531	0.16438356	0.20464009	19.933594	8.2625618	3.3525095	14.983788	6.1404386	2.4713049	3.2859654	60.519859	29.65814	11.256601	1	0	0	0	20	13.566921	0	0	0	294.01526	37.310909	0	4.7939701	17.003471	5.2587838	0	20.926258	30.233366	85.0075	0	182.80299	0	42.976463	11.45135	23.862217	10.999887	7.5543175	11.614578	11.884645	195.30025	26.185041	96.807899	32.779999	0.74368244	359.129	522.38824	4.7329998	3.4180353	-193.61963	-1582.191	90.459351	-8.6092501	8.6092501	-0.87184	139.90523	35.705711	-0.28947452	66.873169	0.78157747	-2.2414324	1.089795	9.056654	0.21910655	26.398315	67.162643	2.284137	-195.48615	-1575.011	45.258759	-8.8537798	8.8537798	-0.97169	0.58098513	6080.229	3.9561203	2.4936361	-179.02315	-1548.0867	50.92144	-8.7913904	8.7913904	-1.00325	621.12189	385.90195	235.21996	587.84833	33.273602	647.92938	395.40472	150.68201	252.52464	0.62129825	0.37870175	0.94642985	0.053570166	1.0431597	0.63659763	390.61612	1.05002	0.064671621	3.4858682	2.615289	0.88647771	369.98438
0	O=C1CCC2(O)C3CCC4(C)CC(OC)(OC)CCC4(C)C3CCC12C	175.5	11	0.45454547	0.83333331	6	3.143945	9.1309481	1413	63	0	62	76.935379	1.2408931	36	8	0.12307692	0	65	1	8	0.12307692	64	0	17.19062	15.518661	10.458083	8.8056068	0	364.526	26	0	22	0	0	0	0	4	0	0	29	19.010225	15.596012	12.097648	8.8989773	0	0.42228913	5.8579812	158	1.6879709	1.8755352	-1.8755352	0.11207986	0.20650974	199.79546	25.592316	8.458519	1.1085443	10.324173	0	0	52.207878	56.243034	0	0	0	13.566921	12.775052	0.90352839	0.35465103	0.069307871	0.096471608	0.64534897	0.027163737	343.40573	134.79289	26.341974	36.666145	245.27901	10.324173	1.877	-1.877	1.877	-1.877	0.11188066	0.20618008	0.90352839	0.35465103	0.069307871	0.096471608	0.64534897	0.027163737	343.40573	134.79289	26.341974	36.666145	245.27901	10.324173	0.11188066	0.20618008	19.322235	5.7600002	2.2344408	18.643654	5.5494971	2.1505082	3.9793425	65.932549	44.145451	10.032432	4	0	0	1	21	18.574432	0	0	0	307.34427	8.458519	13.566921	4.0922999	25.385227	5.6876111	45.861992	0	8.8215923	70.767738	0	0	169.81564	99.978043	9.9559803	45.861992	25.385227	8.8215923	0	0	169.81564	5.6876111	170.74577	55.759998	0.69199234	380.0719	526.77747	4.4380002	4.2412605	-199.28189	-1833.8082	-190.23874	-10.00217	10.00217	1.04983	146.13843	33.586452	-3.0432734	60.781742	0.05181158	-4.8851218	1.2375183	15.95824	0.13835925	34.522659	63.825016	3.6663895	-199.922	-1806.2661	-104.10556	-10.33883	10.33883	0.84527999	0.97996342	5209.6104	3.7804055	3.7834291	-188.11018	-1814.2227	-188.49092	-10.26859	10.26859	0.92076999	562.62207	455.75269	106.86937	502.46533	60.156693	855.44775	200.59381	348.8833	654.85394	0.8100512	0.18994878	0.89307797	0.10692204	1.5204661	0.35653386	381.64978	0.97194779	0.15842794	3.3406644	1.586026	1.3296849	375.04688
0	O=C1CC2CCCCC2(C)C2CC(=O)C3(C)C(CCC3C(C)CCC(=O)O)C12	175.5	13	0.46153846	0.85714287	7	3.3539004	9.3351946	1843	58	0	64	79.843597	1.2475562	36	8	0.11940298	0	67	3	8	0.11940298	64	0	17.707129	16.03517	11.470408	10.634429	0	388.548	28	0	24	0	0	0	0	4	0	0	31	20.26722	16.26722	13.191248	10.881847	0	0.39893496	5.9541965	160	1.6046647	1.8609918	-1.8609918	0.13949366	0.1780058	175.39246	0	16.917038	0	10.324173	14.708499	0	43.506565	73.64566	0	0	0	40.700764	7.7675405	0.80807275	0.43247172	0.12656142	0.19192725	0.56752831	0.065365821	309.4617	165.62053	48.468304	73.500977	217.34216	25.032671	1.862	-1.8609999	1.862	-1.8609999	0.1396348	0.17786136	0.80807275	0.43247172	0.12656142	0.19192725	0.56752831	0.065365821	309.4617	165.62053	48.468304	73.500977	217.34216	25.032671	0.1396348	0.17786136	21.240376	7.6018324	3.2600307	19.20998	6.848505	2.9288659	4.6985588	69.452545	42.22945	10.858464	4	0	0	2	21	27.133842	0	0	0	259.56152	31.625538	27.133842	4.8943	0	19.120686	71.586647	25.385227	26.464777	0	0	0	188.68405	99.978043	10.66478	71.586647	0	51.850002	0	0	188.68405	19.120686	99.978043	71.440002	0.69798535	382.96268	556.67072	3.7349999	7.0393138	-210.44507	-1892.975	-194.96535	-10.33291	10.33291	0.66157001	98.728882	28.363344	-2.0219934	49.041981	0.022433355	-7.8706412	0.41377026	11.559599	0.077733487	9.3277502	51.063976	6.0877671	-211.09428	-1861.5333	-146.02402	-10.72875	10.72875	0.46481001	1.1584476	7424.1138	4.3711929	6.704073	-198.44061	-1869.2606	-210.29291	-10.48418	10.48418	0.57046998	618.39209	437.08057	181.31152	469.33633	149.05574	813.84399	337.42075	255.76904	476.42328	0.70680165	0.29319832	0.75896239	0.24103759	1.3160647	0.54564208	415.05264	0.9787488	0.10150383	3.9356654	1.5806408	1.2538898	396.98438
0	O=C1NC(C)=C(C(=O)OCCC(C)C)C(N1)c1occc1	175.5	10	0.5	1	5	3.1722524	8.4998665	943	29	5	41	64.617714	1.5760417	20	9	0.21428572	5	42	3	9	0.21428572	34	0	12.433958	9.8009653	6.9751902	4.5956411	0	292.33499	21	0	15	0	0	0	2	4	0	0	22	15.405413	10.576985	9.9860706	5.3818808	0	0.46827638	5.4594316	104	1.9752057	2.1811411	-2.1811411	0.14721249	0.21336183	57.884182	56.991646	15.869866	17.238026	0	14.708499	17.440542	51.958797	37.495354	0	0	13.566921	13.566921	5.2812943	0.7862128	0.40353796	0.10733416	0.21378721	0.59646207	0.10645305	237.43788	121.86929	32.415134	64.564178	180.13277	32.14904	2.1819999	-2.1830001	2.1819999	-2.1830001	0.14711274	0.21300963	0.7862128	0.40353796	0.10733416	0.21378721	0.59646207	0.10645305	237.43788	121.86929	32.415134	64.564178	180.13277	32.14904	0.14711274	0.21300963	17.355371	8.0222225	4.7333822	13.679398	6.2423015	3.6469073	4.0662346	45.14386	28.93214	7.8800807	2	0	0	2	11	27.133842	0	0	11.365152	190.88441	52.314625	0	2.5922999	36.0215	12.57542	34.862103	20.926258	9.8596172	15.449669	0	55.192799	22.850374	123.84026	7.63414	68.231667	0	40.432297	15.373112	0	74.061203	33.501678	99.978043	80.57	0.74748564	302.00204	391.09113	1.853	2.3625548	-168.72412	-1154.8164	-115.72301	-9.3165798	9.3165798	-0.1855	25.913374	8.1794624	-6.7575588	16.7659	0.009156858	-5.801208	0.38330168	1.7309887	0.73458481	-1.1554354	23.523458	2.2201343	-169.30156	-1143.873	-126.3901	-9.3285704	9.3285704	-0.28856999	0.878259	3689.3608	3.5525088	2.1855483	-155.45105	-1132.7174	-133.13438	-9.1773596	9.1773596	-0.32701999	543.04242	386.07037	156.97202	453.4989	89.543488	842.40558	342.66992	229.09836	499.73566	0.71093965	0.28906032	0.83510774	0.16489226	1.5512704	0.6310187	330.75824	1.0205334	0.10526356	3.3312893	1.9747541	1.080815	286.45312
0	S=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1cccc([N+](=O)[O-])c1	175.5	13	0.46153846	0.85714287	7	3.4624591	9.2323399	1876	42	12	44	77.262611	1.7559685	17	7	0.15217391	12	46	4	7	0.15217391	30	0	15.285562	10.98061	8.5996809	5.6629543	0	383.42801	27	0	19	0	0	0	3	4	0	1	29	19.38854	12.68987	12.952397	7.7684216	0	0.40063059	5.8579812	138	1.6373589	2.1006482	-2.1006482	0.13954842	0.14608786	57.172142	75.518456	48.622536	0	0	21.408051	0	23.164757	85.784325	0	0	0	47.771751	2.503756	0.80194944	0.43991283	0.13890342	0.19805054	0.56008714	0.05914712	290.26221	159.22459	50.275509	71.683556	202.72119	21.408051	2.1010001	-2.0969999	2.1010001	-2.0969999	0.1394574	0.14639962	0.80194944	0.43991283	0.13890342	0.19805054	0.56008714	0.05914712	290.26221	159.22459	50.275509	71.683556	202.72119	21.408051	0.1394574	0.14639962	21.702734	10.15625	5.7577853	16.620632	7.6925611	4.325376	4.7353787	54.183479	25.174519	10.368833	2	0	0	2	16	44.951431	0	0	11.365152	211.09657	77.70903	0	3.2649	36.0215	15.115602	34.862103	50.935009	6.37115	5.9423227	0	158.78867	3.9819686	102.20105	10.39618	41.94772	0	86.956512	16.295441	2.7567475	179.71492	8.0299854	78.518044	128.27	0.80228448	361.94577	477.92026	3.665	7.3801856	-206.37489	-1545.2518	13.35446	-9.0667105	9.0667105	-1.20254	66.788948	8.3403139	-2.8276327	49.084644	0.024608862	-6.0471625	0.92350596	4.6480484	0.69114786	3.7678227	51.912277	7.5581074	-208.28101	-1534.8134	26.1376	-9.2411003	9.2411003	-1.35027	1.2808205	6052.6177	3.9731021	7.9932914	-188.90216	-1512.5455	4.5337701	-9.1015797	9.1015797	-1.43515	607.68878	392.90921	214.7796	494.77054	112.91827	825.5022	450.39285	178.12959	375.10938	0.64656317	0.35343683	0.81418407	0.18581596	1.3584292	0.74115705	387.24155	1.098992	0.17425558	3.1145589	2.3010271	1.3001393	348.89062
0	S(C)C1=NNC(N)=C1C(=O)N	175.5	5	0.40000001	0.66666669	3	2.1861868	6.6323085	146	14	0	19	37.100983	1.9526833	8	5	0.2631579	0	19	3	5	0.2631579	16	0	6.7349072	3	4.0658054	0.75	0	172.21201	11	0	5	0	0	0	4	1	0	1	11	8.4307213	3.309401	5.1639023	1	0	0.68403846	4.4594316	52	2.6009982	1.5159856	-1.5159856	0.16829628	0.25304496	12.796158	0	22.074715	43.095066	0	12.949531	0	20.72374	9.4210396	19.760618	0	0	17.442276	13.302238	0.74532133	0.47008267	0.17919999	0.2546787	0.52991736	0.075478695	127.87134	80.64991	30.744514	43.694046	90.915466	12.949531	1.4	-1.401	1.4	-1.401	0.18214285	0.26124197	0.76790953	0.47008267	0.15661179	0.23209047	0.52991736	0.075478695	131.74669	80.64991	26.86916	39.818691	90.915466	12.949531	0.18214285	0.26124197	9.090909	3.5999999	1.7728531	7.7599916	3.0194948	1.4638075	2.1301141	22.236343	11.323656	4.1871262	2	0	0	3	3	22.987961	0	0	44.906017	53.353668	32.815708	0	-1.3063	83.682602	7.5867038	23.862217	0	0	52.661663	0	0	0	32.21954	4.44945	23.862217	16.663008	17.888229	4.3074813	65.794373	0	7.5867038	63.910713	81.139999	0.88734508	171.56538	194.07556	1.663	5.5573115	-90.705383	-429.89752	27.319019	-8.2971601	8.2971601	0.26366001	46.604519	29.691633	-1.6676115	1.5303848	0.054277126	-6.8496099	-1.700615	6.7697525	17.433546	10.259084	3.1979964	4.7477031	-92.460655	-431.05588	-2.50471	-9.5275803	9.5275803	-0.00516	0.42669651	922.55103	2.3145337	4.3198843	-79.949211	-410.90274	12.21999	-8.8751097	8.8751097	-0.12487	342.37308	210.27106	132.10202	288.45813	53.91494	294.37949	185.07492	78.169044	109.30457	0.61415768	0.38584229	0.84252578	0.15747423	0.85982078	0.54056507	181.3873	1.186646	0.073127307	2.2427852	1.5669389	0.60649538	145.125
0	O=[N+]([O-])c1ccc(cc1)C1OC(=O)c2ccc(OC)cc2C1	175.5	12	0.5	1	6	3.3244503	8.6064682	1089	36	12	35	55.809547	1.5945585	13	4	0.10810811	12	37	2	4	0.10810811	23	0	11.814364	9.3259087	6.7049561	4.8598781	0	299.28198	22	0	16	0	0	0	1	5	0	0	24	15.68987	10.698306	10.579719	6.5824828	0	0.46637034	5.5849624	116	1.5758855	1.6778184	-1.6778184	0.17561333	0.20735452	68.94809	64.31073	0	0	0	21.408051	0	65.691597	0	0	0	0	47.497971	5.0075121	0.72911948	0.43317223	0.19242367	0.27088052	0.56682777	0.078456864	198.95042	118.19708	52.505482	73.913528	154.66687	21.408051	1.679	-1.678	1.679	-1.678	0.17569982	0.20738976	0.72911948	0.43317223	0.19242367	0.27088052	0.56682777	0.078456864	198.95042	118.19708	52.505482	73.913528	154.66687	21.408051	0.17569982	0.20738976	16.84375	7.2664361	3.7530863	12.1495	5.1527615	2.6285985	2.8456123	41.938309	20.25769	7.8650432	1	0	0	0	14	13.566921	0	0	0	181.23856	68.80513	0	3.15307	10.999887	14.83108	10.999887	50.935009	33.418941	54.252274	0	123.50229	6.4686494	8.0001755	7.80619	41.94772	10.999887	50.935009	21.268803	2.7567475	142.3707	7.7454643	35.383869	81.349998	0.80007356	272.86395	374.06808	3.5899999	6.8752837	-174.86281	-1112.4744	-59.487309	-9.79533	9.79533	-1.2088701	244.88698	130.2572	-1.4309608	85.696815	0.33031648	-4.4760814	6.2892399	21.400057	0.43780968	2.3410892	86.842224	6.597918	-175.30296	-1103.5001	-49.387241	-9.6481304	9.6481304	-1.1596	1.260082	4313.791	3.796551	6.6846681	-161.41846	-1057.4066	-62.25721	-9.4092999	9.4092999	-1.59527	504.19684	305.93979	198.25702	347.11475	157.08208	513.67291	332.67529	107.68278	180.99763	0.60678643	0.39321354	0.68845087	0.3115491	1.0187944	0.65981233	295.63101	1.1314341	0.13470913	3.3406479	1.6023154	1.2261094	264.51562
0	[P+]([O-])(c1ccccc1)(c1ccccc1)C1C=C(OC(=C1)c1ccccc1)c1ccccc1	175.5	11	0.45454547	0.83333331	6	3.2920804	9.7721672	2620	55	24	55	71.051407	1.2918438	23	5	0.084745765	24	59	2	5	0.084745765	33	0	18.437193	16.279057	12.45896	9.3867512	0	434.47498	32	0	29	0	0	0	0	2	1	0	36	21.804909	19.597801	15.748168	13.565646	0	0.36708876	6.1699252	172	1.4171971	1.9622738	-1.9622738	0.048528772	0.35046962	32.501743	122.65449	0	0	0	0	0	49.019615	196.07846	0	0	0	0	18.232893	0.95643145	0.62924498	0.043568578	0.043568578	0.37075502	0	400.2543	263.33096	18.232893	18.232893	155.15623	0	1.962	-1.962	1.962	-1.962	0.048419978	0.35066259	0.95643145	0.62924498	0.043568578	0.043568578	0.37075502	0	400.2543	263.33096	18.232893	18.232893	155.15623	0	0.048419978	0.35066259	23.728395	11.16	5.3265305	17.36566	8.0791521	3.826575	4.3843689	71.610237	35.497761	13.440676	1	0	0	0	27	15.729136	0	0	0	363.39111	22.995653	0	5.4113002	23.146585	0	12.581519	0	6.37115	0	0	398.6369	0	11.008733	13.2783	33.433655	0	0	7.9527812	11.199677	388.15005	0	11.008733	26.299999	0.70303655	418.48721	617.99768	6.8639998	5.3510513	-207.96808	-1865.2628	42.656078	-8.5934401	8.5934401	-0.27500999	76.805016	4.2891436	-3.8357143	63.130257	0.031576328	-13.108224	0.8945356	7.0421352	0.26404047	1.4173704	66.965973	5.6436162	-209.39839	-1828.0028	81.007347	-8.5820398	8.5820398	-0.73899001	1.4434333	7068.8105	4.0335808	3.4414511	-194.9476	-1804.698	62.15807	-8.2746801	8.2746801	-0.22315	697.73175	369.82968	314.49402	669.27765	28.454088	725.60583	617.03729	55.33564	108.56853	0.53004563	0.45073774	0.95921916	0.040780846	1.0399495	0.88434744	463.82379	0.99987054	0.25923404	3.3062232	2.5426669	1.6833645	434.53125
0	Brc1ccc(N2C(=O)C3ON=C(C(=O)c4occc4)C3C2=O)cc1	175.5	12	0.5	1	6	3.2842274	8.8806944	1285	40	11	33	60.326042	1.8280618	9	3	0.083333336	11	36	4	3	0.083333336	21	0	13.595782	8.6961527	7.8229508	4.4760675	0	389.16098	24	1	16	0	0	0	2	5	0	0	27	16.84457	10.1459	11.575387	6.0412416	0	0.44886449	5.7548876	134	1.4792427	2.1493011	-2.1493011	0.12424355	0.21384808	6.5175939	55.062138	10.964937	13.363448	21.408051	12.949531	0	73.529427	43.624847	10.885262	0	5.9023595	40.700764	2.503756	0.71936429	0.59562612	0.16511391	0.28063571	0.40437391	0.1155218	213.94765	177.14641	49.106876	83.464462	120.2657	34.357582	2.1500001	-2.1500001	2.1500001	-2.1500001	0.12418605	0.2139535	0.71936429	0.59562612	0.16511391	0.28063571	0.40437391	0.1155218	213.94765	177.14641	49.106876	83.464462	120.2657	34.357582	0.12418605	0.2139535	17.415638	6.9575	3.0214031	13.514561	5.3352513	2.2971537	3.0043156	43.421139	19.814863	8.6479406	4	0	0	0	11	51.586025	0	0	0	173.45355	64.621315	0	2.2425001	3.1243138	18.961926	65.411842	0	33.721832	28.907207	0	128.82065	0	48.710842	8.6195498	92.312759	19.399862	7.53511	11.91747	5.811852	125.76553	18.961926	45.954094	89.18	0.97353142	297.41211	399.74158	1.581	5.8368192	-196.69176	-1267.7482	4.3910098	-9.2058697	9.2058697	-1.0111001	304.17612	171.79968	-1.9701462	69.494843	0.5200417	-6.813643	-2.7449472	58.271969	0.90333074	8.6282969	71.106239	4.46488	-196.88593	-1274.9633	-27.96928	-9.2233696	9.2233696	-0.89967	1.111636	7042.9849	4.254159	2.8468332	-181.05327	-1173.3789	-14.01069	-9.0610104	9.0610104	-0.94669002	543.0899	226.37216	316.71771	409.03021	134.05968	486.70016	680.94312	90.345551	194.24294	0.41682264	0.58317733	0.7531538	0.24684621	0.89616871	1.2538313	321.28214	1.3272743	0.061433427	3.4735823	1.7988006	0.86095399	293.20312
0	s1cc([nH0]c1C(=NNc1ccccc1)C#N)c1ccccc1	175.5	13	0.46153846	0.85714287	7	3.4507694	8.5989437	1182	29	17	34	52.467319	1.5431564	12	5	0.1388889	17	36	1	6	0.16666667	17	1	12.417238	9.350853	7.5475554	4.8600426	0	304.37698	22	0	17	0	0	0	4	0	0	1	24	15.200459	11.372033	10.864505	7.1161566	0	0.46637034	5.5849624	110	1.4302481	1.4518008	-1.4518008	0.12483328	0.17685126	6.6995511	62.294411	20.299505	35.079182	0	0	0	26.718348	112.2702	0	31.038883	0	5.6825762	0	0.98106331	0.58553869	0.018936703	0.018936703	0.41446131	0	294.40009	175.71001	5.6825762	5.6825762	124.37265	0	1.452	-1.4529999	1.452	-1.4529999	0.12465565	0.17687543	0.98106331	0.58553869	0.018936703	0.018936703	0.41446131	0	294.40009	175.71001	5.6825762	5.6825762	124.37265	0	0.12465565	0.17687543	16.84375	8.7408953	4.75	11.494494	5.8460679	3.1306663	3.054436	45.221516	18.038485	9.0267849	3	0	0	1	14	32.846104	0	0	9.4210396	218.13817	28.774267	0	4.1498842	0	37.430504	0	47.661102	0.92957383	16.663008	0	198.19017	0	34.034435	8.97647	0	64.507896	0	17.531321	26.587299	192.24785	2.7567475	31.277687	61.07	0.75349307	300.08264	403.95462	3.7869999	1.1982758	-145.70374	-941.92346	173.88536	-8.4825001	8.4825001	-0.91408998	63.67799	12.534369	2.2212121	43.29874	0.000365726	-2.5511322	0.62021786	3.4517248	0.57656771	3.7725725	41.077526	1.4807285	-147.28886	-942.81329	153.59488	-8.73382	8.73382	-1.08143	0.29831728	5153.0356	4.1145816	1.778338	-131.38226	-915.13776	173.20351	-8.8062897	8.8062897	-1.34224	553.10638	296.80652	256.29984	548.31946	4.7869329	430.96307	372.40366	40.506691	58.559414	0.53661746	0.46338254	0.99134535	0.008654634	0.77916855	0.67329484	323.14664	0.99652791	0.0000114	4.0902405	2.1395726	0.013816115	305.4375
0	O=[N+]([O-])c1cc(ccc1C=NO)C=NO	175.5	9	0.44444445	0.80000001	5	2.836098	7.5156364	378	20	6	22	41.701122	1.8955057	7	5	0.22727273	6	22	3	7	0.31818181	13	0	7.4393158	4.3867512	3.8205371	2.3153841	0	209.161	15	0	8	0	0	0	3	4	0	0	15	11.259149	5.2675848	7.1850705	3.2828231	0	0.56650949	4.9068904	68	2.5134811	1.4329017	-1.4329017	0.19562329	0.1855896	14.463444	61.055336	0	0	20.648346	6.6995511	0	12.254904	12.254904	21.770523	0	0	56.263336	0	0.59295511	0.49921376	0.27390704	0.40704489	0.50078624	0.13313788	121.79911	102.54366	56.263336	83.611229	102.86668	27.347897	1.434	-1.432	1.434	-1.432	0.19525802	0.18575419	0.59295511	0.49921376	0.27390704	0.40704489	0.50078624	0.13313788	121.79911	102.54366	56.263336	83.611229	102.86668	27.347897	0.19525802	0.18575419	13.066667	6.5540166	3.8109641	8.9004564	4.3282204	2.4531772	2.5682092	25.25555	8.9084492	5.0082011	4	0	0	2	8	21.770523	0	0	0	96.469612	40.6306	33.931049	1.211	0	7.0856161	85.636917	50.935009	6.37115	38.799725	0	52.929554	0	2.7567475	5.3541999	7.0856161	38.799725	102.14321	6.37115	2.7567475	52.929554	0	34.428715	111	0.88884258	205.41034	235.31837	2.2219999	4.874177	-130.80547	-638.32587	36.874088	-9.6626701	9.6626701	-1.35504	38.997314	5.6757636	-2.5579262	24.867453	0.014218736	-8.9260035	1.2136905	1.4787518	0.27040812	5.7474365	27.425379	4.7690506	-131.19632	-635.68744	27.31365	-9.7973499	9.7973499	-1.30977	1.0761278	2095.1069	3.1649201	4.6192389	-117.52412	-617.00476	34.931492	-9.8344498	9.8344498	-1.47421	395.85611	203.70921	192.14691	195.69412	200.16199	292.11902	275.15436	11.562307	16.964643	0.51460415	0.48539582	0.49435672	0.50564331	0.7379424	0.69508684	208.65178	1.1832674	0.010359137	2.9151647	1.5781528	0.29670504	176.76562
0	O=[N+]([O-])c1ccc(cc1)CC(c1ccccc1)C(=O)N	175.5	11	0.45454547	0.83333331	6	3.2434845	8.3366175	866	28	12	34	54.312523	1.5974271	14	6	0.17142858	12	35	2	6	0.17142858	21	0	10.729918	8.4806099	6.1527572	5.0712028	0	270.28799	20	0	15	0	0	0	2	3	0	0	21	14.53517	9.957819	9.575387	6.932653	0	0.48464775	5.3923173	98	1.8356186	1.6566521	-1.6566521	0.1636683	0.2229358	37.305965	42.416508	0	17.238026	12.949531	6.6995511	0	13.118393	85.784325	0	0	0	47.497971	6.6511192	0.72633022	0.56757033	0.20080401	0.27366978	0.43242964	0.072865762	195.86322	153.0518	54.14909	73.798172	116.60958	19.649082	1.658	-1.655	1.658	-1.655	0.16344994	0.22296073	0.72633022	0.56757033	0.20080401	0.27366978	0.43242964	0.072865762	195.86322	153.0518	54.14909	73.798172	116.60958	19.649082	0.16344994	0.22296073	16.371881	7.8520408	4.7647057	11.392	5.3494287	3.1960831	3.0470345	40.341103	16.858898	7.5791225	1	0	0	1	14	13.566921	0	0	17.742489	168.7386	53.580132	0	2.4063699	32.897186	12.344399	23.862217	50.935009	6.37115	18.868406	4.4107962	158.78867	0	2.7567475	7.5177798	30.947832	0	50.935009	10.781946	35.653934	177.65706	5.2587838	0	88.910004	0.75735623	269.66138	356.88358	2.605	8.1686916	-151.12511	-942.57709	4.6262898	-9.8764095	9.8764095	-1.05847	56.022102	6.7191381	-3.4297397	38.15593	0.01332071	-6.448123	0.78892291	4.7779169	0.45874596	5.5668736	41.58567	8.1299467	-151.42484	-934.74548	30.510599	-9.7719202	9.7719202	-1.2611099	1.4930067	4006.7117	3.8501768	8.0236797	-138.55698	-921.42053	-2.9398999	-9.9603395	9.9603395	-1.13427	490.70428	271.55817	219.14612	367.41147	123.29282	450.24344	362.68683	52.412037	87.556595	0.55340493	0.4465951	0.74874312	0.25125685	0.91754532	0.73911488	291.47083	1.0502994	0.10075321	3.4242499	1.3187891	1.0869132	257.34375
0	Cl.ClC(c1[nH0]cccc1)C(Cl)c1ccccc1[N+](=O)[O-]	175.5	9	1	0	0	2.9981515	8.2163019	694	29	12	31	58.665733	1.8924431	11	4	0.12903225	12	31	1	4	0.12903225	18	0	12.476958	7.2735028	6.4065771	4.0267091	1	333.60199	20	0	13	3	0	0	2	2	0	0	20	13.828063	8.5436058	9.1090612	5.5580783	0	0.4689956	5.321928	94	0.0000000931	1.456324	-1.456324	0.18932182	0.1774002	31.209358	55.313755	7.9733639	0	0	6.6995511	0	24.509808	49.019615	95.243355	0	0	39.613625	0	0.85040116	0.67312092	0.12795824	0.14959885	0.32687911	0.021640604	263.26926	208.3864	39.613625	46.313175	101.19603	6.6995511	1.4579999	-1.456	1.4579999	-1.456	0.18930042	0.1771978	0.85040116	0.67312092	0.12795824	0.14959885	0.32687911	0.021640604	263.26926	208.3864	39.613625	46.313175	101.19603	6.6995511	0.18930042	0.1771978	18.049999	8.4444447	4.4963264	16.493011	7.6775007	4.0730224	6.3312559	40.558723	15.861277	8.2964067	1	0	0	0	15	5.6825762	0	0	0	246.56761	47.330151	0	5.2428002	0	23.871145	0	50.935009	5.9423227	0	0	140.71664	9.4516554	133.55553	8.1708403	7.0856161	16.78553	50.935009	15.393978	2.7567475	140.71664	0	130.79878	58.709999	0.90618354	309.58243	368.13953	4.9720001	6.9219446	-172.94107	-1001.9476	31.701429	-10.17168	10.17168	-0.59534001	64.216187	12.88108	-0.24881195	34.941013	0.1632832	-7.1617694	1.1905324	7.1492429	2.9409111	7.8910346	35.189823	7.7673693	-170.6581	-990.15582	49.466301	-10.15286	10.15286	-0.92764997	1.5907625	10131.147	5.5108042	6.7491016	-154.72952	-977.47302	24.45196	-10.20509	10.20509	-0.74093002	593.37506	243.24831	350.12677	535.64832	57.726753	354.65601	509.78458	106.87847	155.12856	0.40994021	0.59005982	0.90271455	0.097285435	0.59769285	0.85912704	329.67673	1.3312463	0.14716204	4.1007338	1.9725664	1.5731113	250.59375
0	O=[N+]([O-])c1ccc(Nc2ccc(C)cc2)c(NC(=O)C)c1	175.5	11	0.45454547	0.83333331	6	3.2389638	8.4934998	972	29	12	36	59.400806	1.6500224	15	7	0.1891892	12	37	2	7	0.1891892	23	0	11.71341	9.0414515	6.3522806	4.559401	0	285.30301	21	0	15	0	0	0	3	3	0	0	22	15.405413	10.413849	9.9523973	6.2540202	0	0.46827638	5.4594316	104	1.9032128	1.6982688	-1.6982688	0.16085771	0.19130383	82.248901	40.585289	8.6190128	8.6190128	12.949531	6.6995511	0	55.51239	26.718348	0	0	0	47.634861	0.13689101	0.76729274	0.44871181	0.16488722	0.23270728	0.55128819	0.06782005	222.30295	130.00249	47.771751	67.42083	159.7213	19.649082	1.698	-1.696	1.698	-1.696	0.16077739	0.19162735	0.76729274	0.44871181	0.16488722	0.23270728	0.55128819	0.06782005	222.30295	130.00249	47.771751	67.42083	159.7213	19.649082	0.16077739	0.19162735	17.355371	8.0222225	5.2897959	12.307008	5.5820799	3.6274221	3.2713668	42.107895	19.932104	7.8731594	1	0	0	2	11	13.566921	0	0	11.365152	175.71294	73.678787	0	3.6052201	0	48.365902	23.862217	50.935009	3.185575	0	0	123.50229	0	77.679024	8.1861801	30.947832	0	50.935009	3.185575	47.048492	123.50229	5.2587838	66.652031	86.949997	0.7612415	289.72379	374.78647	2.766	7.0707297	-160.68184	-1031.092	18.03417	-8.8257103	8.8257103	-1.12895	86.854469	15.102974	-6.7272716	38.300484	0.2317104	-6.601779	1.1568631	4.0050082	0.54408807	28.057432	45.027756	7.0208082	-161.03473	-1020.1828	31.12962	-9.2209797	9.2209797	-1.01598	1.112168	4103.271	3.7923808	6.9929976	-146.27328	-1006.6019	-5.49227	-9.0063801	9.0063801	-1.24453	516.05872	305.77765	210.28107	379.61108	136.44766	519.21045	356.63669	95.496582	162.57376	0.59252495	0.40747508	0.73559666	0.26440334	1.0061073	0.69107777	304.50336	1.053386	0.051948592	3.3514733	1.9922034	0.76387566	270.84375
0	Clc1ccc(cc1)C=1OC(NN=1)=C(C(=O)OCC)C(=S)N	175.5	12	0.5	1	6	3.276777	8.4825497	973	30	6	33	65.829964	1.9948474	12	7	0.20588236	6	34	4	8	0.23529412	24	0	12.624454	7.5165076	6.7988534	3.5284741	0	325.776	21	0	13	1	0	0	3	3	0	1	22	15.405413	8.5769854	10.024076	4.6734333	0	0.46827638	5.4594316	104	1.9060978	1.8229798	-1.8229798	0.1634436	0.17093062	19.524445	42.752148	48.622536	34.518074	0	14.708499	0	76.442909	29.581947	0	13.296394	0	16.070677	9.1548758	0.86892796	0.47443336	0.082795635	0.13107206	0.52556664	0.048276424	264.73846	144.5468	25.225552	39.934052	160.1257	14.708499	1.823	-1.823	1.823	-1.823	0.16346681	0.17114647	0.86892796	0.47443336	0.082795635	0.13107206	0.52556664	0.048276424	264.73846	144.5468	25.225552	39.934052	160.1257	14.708499	0.16346681	0.17114647	17.355371	8.0222225	4.4875345	15.000617	6.8802671	3.825913	4.9146786	41.667515	19.468485	8.2331486	3	0	0	2	10	54.372471	0	0	27.163528	153.21968	54.290688	0	1.4805	50.785416	13.273414	45.861992	20.926258	3.185575	24.663183	0	74.073341	0	117.66669	8.29951	45.861992	16.663008	17.888229	11.185751	36.397793	70.572739	34.199673	117.66669	118.03	0.87413055	304.67252	372.68573	2.5810001	3.6409154	-172.48619	-1075.0172	-18.203739	-8.9789896	8.9789896	-1.25011	62.821869	21.854275	2.6908891	32.681343	0.028204469	-5.5946598	0.46158725	2.0506029	0.8130765	5.7458596	29.990452	3.3767729	-173.51944	-1059.9607	-37.223709	-9.1135902	9.1135902	-1.29199	0.35869351	5276.4575	4.024498	5.1807446	-155.811	-1041.2559	-15.65877	-8.8406496	8.8406496	-1.25925	546.0188	330.39182	215.62701	509.44846	36.570351	602.30426	393.08804	114.76479	209.21622	0.60509235	0.39490765	0.93302363	0.066976354	1.1030834	0.71991664	323.33704	1.1717902	0.046630178	3.1748576	2.2657099	0.68557942	278.01562
0	[S+2]([O-])([O-])(c1ccc(N)cc1)c1ccc(N)cc1	175.5	10	0.5	1	5	2.9636931	7.8678007	516	26	12	29	50.84235	1.7531844	12	4	0.13333334	12	30	0	4	0.13333334	18	0	9.814744	6.6188021	6.4448295	3.6427345	0	248.306	17	0	12	0	0	0	2	2	0	1	18	12.466255	7.9662552	7.9980373	5.2659864	0	0.54234898	5.1699252	88	1.9409156	1.7535757	-1.7535757	0.14824377	0.26594236	62.418716	34.123089	34.476051	0	0	8.3692026	0	49.019615	6.5127993	0	0	0	0	45.318764	0.77652198	0.41979653	0.18864092	0.22347802	0.58020347	0.034837097	186.55028	100.85117	45.318764	53.687965	139.38705	8.3692026	1.756	-1.7539999	1.756	-1.7539999	0.14806378	0.26567844	0.77652198	0.41979653	0.18864092	0.22347802	0.58020347	0.034837097	186.55028	100.85117	45.318764	53.687965	139.38705	8.3692026	0.14806378	0.26567844	13.432098	5.3254437	3.0625	10.981066	4.2946663	2.442976	2.7741187	35.825516	18.274485	6.7740979	2	0	0	2	10	32.016521	0	0	35.484978	134.83716	19.911901	0	1.6838	65.794373	48.171688	6.8792672	0	0	3.1014678	0	141.14548	0	5.513495	6.7160602	48.171688	0	3.1014678	0	5.513495	206.93985	0	6.8792672	86.18	0.795147	240.23824	312.27682	1.414	6.7392602	-127.91919	-760.18915	-16.584129	-8.8343201	8.8343201	-0.20558	41.685219	11.791208	-9.0855932	22.535999	0.009742382	-17.014711	-0.14293417	2.3845851	0.14970499	5.1066198	31.621592	6.3169193	-129.42099	-749.88104	118.06175	-9.4952898	9.4952898	-1.0740401	1.986146	2506.3811	3.177093	7.0387783	-117.2301	-731.04382	-11.78884	-9.0500603	9.0500603	-0.39882001	450.78436	300.19925	150.58511	368.20566	82.578705	527.14984	264.12628	149.61412	263.02359	0.66594869	0.33405134	0.81681108	0.18318893	1.1694058	0.58592606	260.21329	1.0899577	0.15344954	3.2143908	1.3662069	1.2591616	227.8125
0	ClC#CC1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	176	12	0.5	1	6	3.153883	8.8871031	1184	52	0	53	68.459671	1.2916919	29	5	0.089285716	0	56	1	6	0.10714286	54	1	15.571926	13.543606	9.9451475	8.8963957	0	348.914	24	0	21	1	0	0	0	2	0	0	27	17.164927	14.164926	11.339101	9.5546436	0	0.44886449	5.7548876	142	1.6102616	1.4485626	-1.4485626	0.145943	0.27024987	124.75435	13.4357	0	0	20.648346	0	0	99.192451	67.767296	0	0	0	0	15.535081	0.89399385	0.53465301	0.045512944	0.10600617	0.46534702	0.06049322	305.14981	182.49483	15.535081	36.183426	158.83839	20.648346	1.449	-1.452	1.449	-1.452	0.14561766	0.26928374	0.89399385	0.53465301	0.045512944	0.10600617	0.46534702	0.06049322	305.14981	182.49483	15.535081	36.183426	158.83839	20.648346	0.14561766	0.26928374	17.415638	5.75	2.3333333	16.874504	5.5634184	2.2553124	3.9116635	60.080997	32.123001	9.6643133	2	0	0	2	22	0	0	0	0	281.89618	0	27.133842	4.2409081	50.770454	0	6.4686494	34.376179	13.232388	3.185575	0	17.643185	150.94725	105.80067	9.6288605	0	50.770454	13.232388	44.030403	0	168.59042	0	105.80067	40.459999	0.71701568	341.33322	486.61975	4.539	1.2719756	-177.91393	-1468.2231	-74.180717	-9.3923597	9.3923597	1.10729	83.538826	12.927105	-0.38261953	44.679764	0.063425541	-6.2734923	0.42146435	9.7844162	0.054888017	15.662652	45.062386	1.2154349	-177.5023	-1443.6173	-25.37583	-9.7480497	9.7480497	0.70156997	0.26280379	5665.2158	4.0294805	1.3965418	-166.47995	-1446.8868	-63.043152	-9.5034704	9.5034704	0.98543	562.95825	368.57254	194.38571	488.79593	74.162315	534.06158	282.24805	174.18683	251.81355	0.65470672	0.34529328	0.86826319	0.1317368	0.94867003	0.50136584	368.98401	0.99645227	0.18236059	3.1593904	1.5745265	1.3491766	350.15625
0	O=C1C(=CNc2ccccc2C(=O)O)C2CCC1(C)C2(C)C	176	9	0.44444445	0.80000001	5	3.0963542	8.6261654	1032	40	6	43	61.27718	1.4250507	21	7	0.15555556	6	45	3	8	0.17777778	36	0	13.142025	11.378315	7.6257076	6.4551773	0	299.37	22	0	18	0	0	0	1	3	0	0	24	16.120956	12.413849	10.287529	7.6472301	0	0.46637034	5.5849624	124	1.6523598	1.6384085	-1.6384085	0.17868699	0.19985932	68.623497	23.535469	8.6190128	8.458519	10.324173	14.708499	0	58.658348	80.752838	0	0	0	27.270733	7.7675405	0.80541849	0.56507593	0.11349582	0.19458154	0.4349241	0.081085719	248.64769	174.44946	35.038273	60.070946	134.26917	25.032671	1.643	-1.6390001	1.643	-1.6390001	0.17833231	0.1995119	0.80541849	0.56507593	0.11349582	0.19458154	0.4349241	0.081085719	248.64769	174.44946	35.038273	60.070946	134.26917	25.032671	0.17833231	0.1995119	16.84375	5.8171744	2.5123968	13.248478	4.5194283	1.9345043	2.7216158	49.188652	25.533346	8.4322529	3	0	0	3	15	13.566921	0	0	5.6825762	210.00143	29.86657	27.133842	3.7058001	0	31.443827	23.862217	25.385227	31.458588	3.185575	0	87.787094	37.736813	102.73479	8.4726	47.724434	0	29.796022	6.37115	20.767498	125.5239	13.433075	99.978043	66.400002	0.72051722	308.71863	415.49319	2.55	0.89115489	-163.06087	-1172.5757	-48.104832	-8.8626299	8.8626299	-0.66856998	645.30713	284.36838	-1.8049868	172.30431	0.063972652	-3.5281529	-16.964535	191.34616	2.9124587	14.405015	174.06606	1.9876239	-163.46155	-1111.66	-19.05512	-8.6325502	8.6325502	-0.35876	0.38195148	4566.5542	3.9056218	0.89893323	-151.72092	-1151.2656	-68.649902	-8.7674799	8.7674799	-0.75766999	545.77521	329.1763	216.59889	429.75443	116.02079	540.83667	355.00558	112.5774	185.83105	0.60313535	0.39686468	0.78742021	0.2125798	0.99095136	0.6504612	329.66672	0.99665415	0.057760067	3.7627106	1.7015337	0.90430444	300.375
0	Brc1ccc(NN=C2C(=O)N(N=C2C(F)(F)F)c2ccccc2)cc1	176	13	0.46153846	0.85714287	7	3.3978593	9.0017643	1524	38	12	35	69.550735	1.9871639	10	4	0.10810811	12	37	3	5	0.13513513	22	0	14.043896	8.6961527	7.8031363	4.4820509	0	411.181	25	1	16	0	3	0	4	1	0	0	27	18.026733	10.328063	11.859192	6.4048314	0	0.42433795	5.7548876	132	1.621832	1.9555436	-1.9555436	0.22406338	0.13469182	8.9517593	45.088024	0	22.018116	0	0	21.995033	73.529427	80.389565	0	58.44334	0	13.566921	0	0.89023483	0.69735086	0.041875515	0.10976516	0.30264914	0.067889638	288.42023	225.92924	13.566921	35.561954	98.052933	21.995033	1.956	-1.9529999	1.956	-1.9529999	0.22392638	0.13466462	0.89023483	0.69735086	0.041875515	0.10976516	0.30264914	0.067889638	288.42023	225.92924	13.566921	35.561954	98.052933	21.995033	0.22392638	0.13466462	19.753086	8.3471403	4.8379841	15.565448	6.5078402	3.7418718	4.051898	44.750931	19.42907	8.951829	3	0	0	1	15	32.409	0	0	9.4210396	232.92491	39.747734	0	4.2554002	3.0017917	36.420025	23.862217	0	0	33.326015	0	161.84377	0	96.347931	9.3341703	23.862217	78.206352	10.761308	0	26.456829	158.78867	10.772279	45.954094	57.060001	0.981978	323.98218	418.72729	4.6297598	2.9414883	-222.8719	-1357.9886	-12.42165	-9.0284405	9.0284405	-1.55316	79.510704	26.43014	2.1856656	42.780251	0.000166284	-3.7553866	0.095145606	4.1801276	0.62615925	6.0248785	40.594585	3.3943112	-222.06381	-1351.7677	-46.763161	-9.0504503	9.0504503	-1.64149	0.489755	9595.9307	4.8308887	3.4883764	-202.25175	-1314.792	-41.223492	-8.9627104	8.9627104	-1.7212501	588.93829	210.66312	378.27515	553.73767	35.200603	412.05707	738.77136	167.61203	326.71429	0.35769984	0.64230019	0.94023043	0.059769601	0.69966084	1.2544122	341.01367	1.30127	0.003943182	4.1529231	1.9387722	0.26078182	315.98438
0	O=C(OC1CCC2(C)C(C1)C(O)C(O)C1C3CCC(C(C)CCC(=O)OC)C3(C)C(OC(=O)C)CC12)C	176	17	0.47058824	0.8888889	9	3.6719713	10.149611	4000	74	0	83	110.16297	1.3272648	46	17	0.19767442	0	86	3	17	0.19767442	83	0	23.274275	19.930357	14.114614	11.493819	1	522.67902	37	0	29	0	0	0	0	8	0	0	40	27.283728	20.162407	17.338314	11.703215	0	0.32120815	6.321928	204	1.6457494	3.1036184	-3.1036184	0.084389977	0.12531701	229.01361	49.477417	0	0	20.648346	44.125496	0	60.909191	56.243034	0	0	0	40.700764	23.046349	0.75480783	0.3451196	0.12161668	0.24519216	0.6548804	0.12357548	395.64325	180.89934	63.747112	128.52095	343.26486	64.773842	3.102	-3.1029999	3.102	-3.1029999	0.084461637	0.12536255	0.75480783	0.3451196	0.12161668	0.24519216	0.6548804	0.12357548	395.64325	180.89934	63.747112	128.52095	343.26486	64.773842	0.084461637	0.12536255	29.969999	11.472425	5.3739672	27.797226	10.61775	4.9658976	7.9768648	88.128479	58.909523	13.796576	5	0	0	2	26	40.700764	0	0	0	356.25394	51.636765	27.133842	3.6494999	50.770454	23.236393	130.46091	0	26.464777	35.383869	0	0	150.94725	166.63008	13.49016	104.58631	50.770454	26.464777	25.874598	0	150.94725	23.236393	202.01395	119.36	0.72662628	524.16418	719.323	4.3260002	5.0802603	-299.79712	-3089.1753	-399.46234	-10.40224	10.40224	0.97008997	149.15591	41.30085	-6.998836	61.621777	0.047044776	-0.55250919	1.0443165	15.044134	1.9424617	30.097786	68.620613	4.2787819	-300.83878	-3025.3037	-297.00015	-10.8494	10.8494	0.80295002	0.72771758	11379.146	4.6659203	5.3147349	-281.77194	-3063.4148	-381.9379	-10.52421	10.52421	0.79496998	751.5069	571.46136	180.0455	569.0116	182.4953	1772.6732	558.68121	391.41589	1213.9921	0.76042068	0.23957932	0.75716084	0.24283916	2.358825	0.74341458	545.42029	0.99513477	0.16360399	3.9030285	2.21806	1.5786965	525.23438
0	O=C1OC(C)(C)C(C1)C(=O)O	176	5	0.40000001	0.66666669	3	2.1286809	6.6375108	141	14	0	21	31.367901	1.4937096	10	4	0.19047619	0	21	2	4	0.19047619	19	0	6.4564157	4.7844572	3.3792553	2.3391519	1	158.153	11	0	7	0	0	0	0	4	0	0	11	8.6462641	4.9391575	4.9323573	2.4385049	0	0.68403846	4.4594316	56	2.6761439	1.2384146	-1.2384146	0.21476197	0.26725945	47.089787	0	0	0	10.324173	29.416998	0	37.495354	0	0	0	0	27.133842	10.271297	0.5229975	0.46311644	0.23127931	0.4770025	0.53688359	0.2457232	84.585144	74.90049	37.40514	77.146309	86.830956	39.741173	1.24	-1.239	1.24	-1.239	0.21451613	0.26715094	0.5229975	0.46311644	0.23127931	0.4770025	0.53688359	0.2457232	84.585144	74.90049	37.40514	77.146309	86.830956	39.741173	0.21451613	0.26715094	9.090909	2.8027682	1.7728531	7.5945787	2.2950311	1.4258837	1.5845268	22.19593	14.76407	3.7125001	3	0	0	2	5	13.566921	0	0	0	76.833931	31.920755	27.133842	0.4127	0	15.490929	58.724319	25.385227	4.4107962	0	0	0	18.868406	66.652031	3.5913799	58.724319	0	29.796022	0	0	18.868406	15.490929	66.652031	63.599998	0.8213799	161.73145	192.54549	0.114	3.5267642	-100.45351	-479.42136	-176.3968	-11.51297	11.51297	0.43937999	12.007206	4.9056792	-4.6825047	3.9819067	0.005584169	-4.6309075	0.13378386	0.9211868	0.13544898	2.0590656	8.6644115	3.4408791	-100.87113	-475.14407	-168.60002	-11.52841	11.52841	0.3829	0.57875139	770.07166	2.2066164	3.4815013	-93.64399	-469.58997	-184.00089	-11.4158	11.4158	0.46686	315.88251	185.44041	130.44209	171.68413	144.19838	229.94612	161.61775	54.998333	68.328377	0.58705503	0.41294494	0.54350626	0.45649371	0.72794825	0.51163882	171.89186	1.109116	0.52938002	1.5154938	1.3562263	1.1026505	142.59375
0	O=C1NC(C)=C(C(=O)OCCC)C(N1)c1ccccc1	176	10	0.5	1	5	3.0182409	8.3766756	787	30	6	38	59.004349	1.5527461	18	7	0.17948718	6	39	3	7	0.17948718	30	0	11.60306	9.378315	6.6348634	4.6951408	0	274.32001	20	0	15	0	0	0	2	3	0	0	21	14.53517	10.413849	9.630229	5.9342871	0	0.48464775	5.3923173	98	2.0605092	1.8931286	-1.8931286	0.16956018	0.17272869	40.822639	54.428883	0	17.238026	0	14.708499	17.440542	29.65753	80.022194	0	0	13.566921	13.566921	2.7775381	0.781654	0.49112079	0.10523665	0.21834601	0.50887924	0.11310937	222.16928	139.59111	29.911381	62.060421	144.6386	32.14904	1.8940001	-1.892	1.8940001	-1.892	0.16948257	0.17283298	0.781654	0.49112079	0.10523665	0.21834601	0.50887924	0.11310937	222.16928	139.59111	29.911381	62.060421	144.6386	32.14904	0.16948257	0.17283298	16.371881	7.8520408	4.25	12.546816	5.926527	3.1721435	3.717952	43.008274	24.829725	7.6774683	2	0	0	2	12	27.133842	0	0	11.365152	186.84297	41.352348	0	2.3631999	36.0215	12.57542	34.862103	20.926258	3.185575	5.9423227	0	88.215919	22.850374	90.514244	7.4911399	58.724319	0	36.0215	13.109866	0	107.08433	33.501678	66.652031	67.43	0.73244178	284.22971	374.52805	2.3380001	2.2549403	-153.66557	-1037.6832	-86.681068	-9.2724199	9.2724199	-0.13153	37.690018	7.6100979	-6.1455016	27.12822	0.004782882	-2.9053311	0.29981214	2.7169616	0.67903775	-0.069855332	33.27372	2.3676717	-154.1053	-1027.9497	-88.312973	-9.47715	9.47715	-0.20378	0.5154292	2931.3379	3.2689195	2.427942	-141.39264	-1017.126	-96.268333	-9.1078196	9.1078196	-0.24281	515.49194	336.19373	179.29825	437.61032	77.881653	636.75092	339.23227	156.89548	297.51865	0.65218031	0.34781966	0.84891778	0.15108219	1.2352296	0.6580748	310.97232	0.99883252	0.15351923	2.7874963	2.2471225	1.0921837	274.64062
0	Clc1ccc(NN=C2C(=O)N=C3=CC=CC=C3N=C2C)cc1	176	12	0.5	1	6	3.3337271	8.6070337	1101	36	6	34	57.954185	1.7045349	12	3	0.083333336	6	36	7	4	0.11111111	23	0	12.502584	9.1188021	7.0114293	4.6487174	0	311.75198	22	0	16	1	0	0	4	1	0	0	24	15.526733	10.698306	10.63103	6.5268402	0	0.46637034	5.5849624	114	1.5356039	1.4942551	-1.4942551	0.20483467	0.17587794	24.015455	40.822639	6.6995511	15.318564	0	0	12.949531	98.976654	54.091755	0	18.97897	5.6825762	13.566921	0	0.8893894	0.65714586	0.066126153	0.11061057	0.34285414	0.044484422	258.90359	191.29688	19.249496	32.199028	99.80574	12.949531	1.493	-1.497	1.493	-1.497	0.20495646	0.17568471	0.8893894	0.65714586	0.066126153	0.11061057	0.34285414	0.044484422	258.90359	191.29688	19.249496	32.199028	99.80574	12.949531	0.20495646	0.17568471	16.84375	7.7134986	4.3083901	12.198901	5.4932523	3.030968	3.0459838	43.543514	17.796484	8.5296974	4	0	0	1	11	34.353111	0	0	9.4210396	189.9781	46.447289	0	3.3081	0	30.192034	23.862217	0	0	52.990814	0	144.64609	0	75.231407	9.0193701	23.862217	50.234066	0	2.7567475	24.145582	141.14548	12.303805	72.474655	66.18	0.79613698	291.10263	391.58084	2.8559999	5.4355316	-161.79622	-1031.0582	132.32533	-8.87959	8.4890299	-5.6368399	128.78526	32.98016	3.2616611	46.386768	0.20447004	-3.4888453	-6.4978666	42.93729	38.765419	12.774438	43.125107	5.2461243	-161.17845	-1026.7141	101.04211	-9.1651897	8.5382404	-5.6219401	0.72741753	5475.6372	4.1909523	4.8176022	-144.66589	-1003.6907	105.75153	-8.9428396	8.5682096	-5.6626501	541.08832	244.6667	296.4216	485.1319	55.956406	365.28738	443.74313	51.754902	78.455757	0.45217517	0.5478248	0.89658546	0.10341456	0.67509753	0.82009375	311.39297	1.1230512	0.12355206	3.6398609	1.5250658	1.2794101	277.59375
0	Clc1cccc(Cl)c1NN=C(c1sc2ccccc2[nH0]1)C(=O)N	176	11	0.45454547	0.83333331	6	3.2789683	8.7594156	1221	35	15	33	64.642365	1.9588596	10	5	0.14285715	16	35	2	6	0.17142858	17	0	13.914009	8.0414515	8.0672321	4.0713673	0	365.24399	23	0	15	2	0	0	4	1	0	1	25	16.396976	9.5685492	11.058551	5.7996597	0	0.45137304	5.643856	120	1.5712072	1.8310286	-1.8310286	0.14759319	0.19908905	8.6756124	52.296299	0	52.317207	0	12.949531	0	40.949314	108.18351	0	13.296394	0	19.249496	6.6511192	0.87649703	0.59869266	0.08233697	0.12350298	0.40130737	0.041166015	275.71832	188.32983	25.900616	38.850147	126.23865	12.949531	1.83	-1.8329999	1.83	-1.8329999	0.14754099	0.19912711	0.87649703	0.59869266	0.08233697	0.12350298	0.40130737	0.041166015	275.71832	188.32983	25.900616	38.850147	126.23865	12.949531	0.14754099	0.19912711	17.811199	7.9200001	4.1587901	15.094266	6.6584306	3.4752154	4.3697443	45.52993	16.33007	9.3830414	3	0	0	2	13	28.670536	0	0	27.163528	202.80807	41.723797	0	3.9572001	32.897186	42.689289	23.862217	0	0.92957383	16.663008	0	133.39343	0	112.33173	9.6116104	23.862217	33.448536	0	0.92957383	63.433304	123.50229	8.0155315	109.57497	80.370003	0.89573479	314.56848	407.75909	3.9760001	3.1504819	-179.77409	-1138.2476	85.053726	-8.6302099	8.6302099	-0.96087003	66.965218	15.460932	2.9915285	40.499023	0.038240887	-4.7229252	-0.18002112	4.0553761	0.84737629	7.0916657	37.507496	2.3221512	-179.76433	-1135.1578	64.71711	-9.0996599	9.0996599	-1.13214	0.38583267	5806.8018	3.987282	2.5761549	-160.04073	-1104.1519	81.022629	-8.7839298	8.7839298	-1.22971	567.64783	277.38983	290.258	521.89154	45.756287	507.62338	532.04291	12.868169	24.419523	0.48866537	0.51133466	0.91939318	0.080606826	0.89425761	0.93727642	332.9184	1.2108581	0.014647419	4.0386457	1.9774231	0.48878321	301.64062
0	O=C(Nc1cc(ccc1CCNC(=O)c1ccccc1)CCNC(=O)c1ccccc1)C	176	19	0.47368422	0.89999998	10	4.0022864	9.6813974	3613	44	18	59	86.972771	1.4741148	27	13	0.21311475	18	61	3	13	0.21311475	40	0	18.058725	15.333981	10.585987	8.2665081	0	429.51999	32	0	26	0	0	0	3	3	0	0	34	22.760939	17.639618	15.524878	11.159833	0	0.35236704	6.0874629	156	1.3648164	2.6368296	-2.6368296	0.09559077	0.13336918	103.16821	55.45002	0	25.857038	12.949531	25.899061	0	83.094223	98.03923	0	0	0	40.700764	0.41067299	0.82054389	0.49878922	0.09226732	0.1794561	0.50121075	0.087188773	365.6087	222.24489	41.111435	79.96003	223.32385	38.848595	2.6389999	-2.6359999	2.6389999	-2.6359999	0.095490716	0.13353565	0.82054389	0.49878922	0.09226732	0.1794561	0.50121075	0.087188773	365.6087	222.24489	41.111435	79.96003	223.32385	38.848595	0.095490716	0.13353565	26.602076	14.411157	9.291563	19.172113	10.268011	6.5669899	6.1518583	69.469414	34.37059	12.707083	3	0	0	3	22	40.700764	0	0	17.047728	315.96902	45.548145	0	3.5899401	36.0215	33.787102	23.862217	36.879158	60.466732	37.736813	0	229.36139	0	36.082764	12.57041	71.586647	0	36.0215	12.7423	20.767498	267.09821	52.655506	33.326015	87.300003	0.70802069	445.56876	606.64893	3.582	4.8329167	-229.0631	-1780.2802	-40.851452	-8.665	8.665	-0.24987	82.228607	9.9442959	-3.2530832	63.599426	0.067300126	-3.214407	1.7436873	6.4218326	2.0619781	0.45206556	66.852509	2.6900434	-229.5434	-1752.7361	-34.449268	-8.9932899	8.9932899	-0.20787001	0.69283491	16663.473	6.2286091	4.2074561	-210.92743	-1748.824	-48.856609	-8.6792202	8.6792202	-0.36917999	790.12585	491.27097	298.85489	691.11932	99.0065	1296.464	787.78149	192.41606	508.68256	0.62176293	0.37823707	0.8746953	0.12530471	1.6408323	0.99703294	483.40567	0.99718064	0.021798827	6.1063156	1.8322411	0.90156245	430.73438
0	Clc1ccc(cc1)c1[nH0][nH0]2c(N=C(C)C=C2C(F)(F)F)c1	176	10	0.5	1	5	3.1233294	8.4929485	897	33	11	30	55.864651	1.862155	9	3	0.09375	11	32	2	3	0.09375	19	0	11.573529	7.9641018	6.4279952	3.9760678	0	311.694	21	0	14	1	3	0	3	0	0	0	23	15.198306	9.2067423	9.8423548	5.4653449	0	0.48250595	5.523562	116	1.6870075	1.4040641	-1.4040641	0.30938187	0.16589272	38.478901	32.291866	6.6995511	11.190562	0	0	9.0455017	55.51239	54.091755	0	45.146946	5.6825762	0	0	0.94294542	0.62149853	0.022013539	0.057054602	0.37850145	0.035041064	243.41197	160.43367	5.6825762	14.728078	97.706383	9.0455017	1.402	-1.402	1.402	-1.402	0.30955777	0.16619116	0.94294542	0.62149853	0.022013539	0.057054602	0.37850145	0.035041064	243.41197	160.43367	5.6825762	14.728078	97.706383	9.0455017	0.30955777	0.16619116	15.879017	5.8938775	3.3471074	12.040658	4.4024239	2.4712977	2.5241945	37.792137	17.167864	7.3683085	2	0	0	0	14	15.103616	0	0	0	205.34106	31.289217	0	4.7389998	0	28.955841	0	0	0	16.78553	0	118.05878	0	119.68292	7.6110001	0	80.105446	7.7595162	0	14.527596	105.85911	2.7567475	72.474655	30.18	0.90062809	258.14005	346.08511	3.7797599	3.537488	-189.23947	-1068.703	-27.67786	-9.0794096	9.0794096	-1.28704	42.833305	6.6679163	0.35223421	32.540623	0.000198099	-1.8428791	-0.41759455	3.5447371	0.67563629	0.49742752	32.188389	4.091536	-187.77405	-1065.2311	-61.255409	-9.2235003	9.2235003	-1.51553	0.6738345	4888.8501	3.9604008	3.4051712	-170.01413	-1031.7023	-61.52684	-9.01511	9.01511	-1.5992399	499.15137	217.48666	281.6647	481.34265	17.808708	304.91632	394.89392	64.178032	89.9776	0.43571284	0.56428713	0.96432203	0.035677973	0.61086941	0.7911306	281.6882	1.1974558	0.010350745	3.5850048	1.7501867	0.36473343	260.29688
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(N(C)C)cc1)c1ccc([N+](=O)[O-])cc1	176	15	0.46666667	0.875	8	3.6379619	9.0680418	1832	41	17	42	75.48069	1.7971592	16	6	0.13333334	17	45	1	6	0.13333334	27	0	14.973462	10.196153	8.8143873	4.1814094	0	368.42099	26	0	17	0	0	0	6	2	0	1	29	18.258783	11.698306	12.524878	5.932653	0	0.42228913	5.8579812	142	1.2952998	1.8626416	-1.8626416	0.14557999	0.15044728	59.010216	42.416508	13.741035	11.190562	13.166624	6.6995511	0	97.705536	44.270424	18.842079	0	3.8753545	33.931049	0	0.83275986	0.57597524	0.10963178	0.16724013	0.42402479	0.057608344	287.17636	198.62444	37.806404	57.672577	146.2245	19.866175	1.86	-1.862	1.86	-1.862	0.14569892	0.15037593	0.83275986	0.57597524	0.10963178	0.16724013	0.42402479	0.057608344	287.17636	198.62444	37.806404	57.672577	146.2245	19.866175	0.14569892	0.15037593	19.322235	8.1632652	4.0775623	14.768619	6.1675801	3.0552518	3.5033321	51.692688	25.647312	9.8593464	2	0	0	1	15	18.842079	0	0	9.4210396	231.14822	71.68734	0	3.1348	3.1243138	60.076431	0	50.935009	3.185575	66.487457	0	146.65897	2.3471277	37.733036	10.09521	7.0856161	35.102585	54.752399	5.5327024	28.915218	141.14548	0	98.013916	91.800003	0.81175911	344.84894	453.8551	3.46	10.267597	-193.65305	-1356.2991	193.78799	-8.7310896	8.7310896	-1.40478	83.989914	20.168135	0.15243927	48.849827	0.052081618	-6.24402	0.24864663	6.5122671	0.40694287	8.1589584	48.697388	9.1924162	-195.53336	-1351.74	152.45212	-8.9649096	8.9649096	-1.57207	1.0458641	7964.5137	4.6495128	9.7978888	-173.50325	-1317.7567	147.20346	-8.6451197	8.6451197	-1.56725	606.2149	317.06152	289.15335	506.90219	99.312683	589.73444	538.40356	27.908159	51.330868	0.52301836	0.47698164	0.8361758	0.16382423	0.97281414	0.88813978	365.73254	1.1181744	0.085003518	4.4405665	1.7313861	1.2946632	329.48438
0	s1c2ccccc2[nH0]c1C=1C(=N)N(N=C(C=1C)C(=O)OCC)C=1=NN=C(C=1)c1ccc(OC)cc1	176	16	0.5	1	8	3.7182095	9.9845686	3714	60	15	56	96.612144	1.7252169	21	10	0.16666667	16	60	7	11	0.18333334	37	0	20.088818	14.903259	11.682463	6.9331746	0	485.548	35	0	25	0	0	0	6	3	0	1	39	24.526369	16.999271	16.994734	9.3837767	0	0.34185782	6.2854023	190	1.2938718	2.5215263	-2.5215263	0.12464229	0.13797672	75.937569	101.01533	6.6995511	46.269745	0	0	14.708499	80.653206	70.695557	9.4210396	9.4210396	0	31.446301	5.0075121	0.88662726	0.45791256	0.080779538	0.11337271	0.54208744	0.032593179	400.11304	206.64465	36.453815	51.162312	244.63069	14.708499	2.5190001	-2.523	2.5190001	-2.523	0.12465264	0.13793103	0.88662726	0.45791256	0.080779538	0.11337271	0.54208744	0.032593179	400.11304	206.64465	36.453815	51.162312	244.63069	14.708499	0.12465264	0.13793103	26.60092	11.80676	5.5785933	19.134586	8.4043941	3.9409552	4.5947032	69.908653	34.647346	13.418975	6	0	0	1	18	47.512615	0	0	0	289.3811	79.329926	17.742489	4.3848701	10.999887	36.476898	34.862103	20.926258	4.115149	88.558464	0	196.53613	0	103.17315	13.73837	34.862103	80.77623	31.671967	12.544152	6.0755024	158.78867	37.615837	133.31358	112.59	0.78607148	451.27536	617.68939	6.5770001	8.9878387	-254.98102	-2103.3633	159.43623	-8.8638296	8.1217403	-5.3619099	128.8084	48.478989	1.7146099	66.171951	0.061085891	-8.0431709	-0.21500506	6.7076478	0.57094204	7.6037183	64.457344	0							1.542071	12896.74	5.1537566	0							769.2395	474.02597	295.21353	681.36639	87.873085	1194.0714	744.82373	178.81244	449.24768	0.61622679	0.38377324	0.88576627	0.11423371	1.5522752	0.96825987	479.33395	1.104538	0.049992446	4.6927791	3.0610285	1.049258	439.59375
0	Clc1cc(Cl)c(NN=C2C(=O)N(N=C2C)CN2CCOCC2)cc1Cl	176	14	0.5	1	7	3.5489826	8.9738693	1640	38	6	41	78.691742	1.9193108	16	5	0.11627907	6	43	3	6	0.13953489	34	0	15.697266	9.1902342	8.7463531	3.6547005	0	404.685	25	0	15	3	0	0	5	2	0	0	27	17.974327	9.9911995	11.952397	4.5436769	0	0.42433795	5.7548876	130	1.4874346	1.9784808	-1.9784808	0.15008326	0.19067205	56.242352	108.66735	0	15.318564	0	12.949531	0	43.257484	88.745842	0	22.717434	0	13.566921	2.503756	0.9202674	0.46924689	0.044153944	0.079732582	0.53075308	0.035578642	334.94904	170.79144	16.070677	29.020208	193.1778	12.949531	1.977	-1.979	1.977	-1.979	0.15022762	0.19050026	0.9202674	0.46924689	0.044153944	0.079732582	0.53075308	0.035578642	334.94904	170.79144	16.070677	29.020208	193.1778	12.949531	0.15022762	0.19050026	19.753086	8.792244	4.8379841	19.001856	8.443717	4.6403918	6.4178514	50.712688	26.245312	9.6591311	5	0	0	1	14	34.912758	0	0	9.4210396	272.83701	33.048183	0	3.0014	0	34.786613	34.862103	96.742424	0	33.326015	0	45.788189	0	153.5287	10.07637	34.862103	39.452122	0	0	31.146795	35.286369	107.5147	150.77194	69.529999	0.89925796	363.96924	450.02103	2.9400001	1.329906	-213.96753	-1408.1937	44.607052	-8.9517698	8.9517698	-1.24361	80.369606	29.47743	4.5464234	43.597797	0.005780657	-1.4252055	0.60329539	4.662497	0.73763645	2.0228019	39.051376	0.83790332	-211.88417	-1397.2527	11.42712	-9.3540497	9.3540497	-1.48507	0.29280615	9469.2793	4.8372655	1.4351753	-189.49918	-1373.1931	16.9828	-8.8717604	8.8717604	-1.40288	622.10901	333.88663	288.22238	574.81873	47.290283	660.09387	570.39209	45.664246	89.701775	0.53670114	0.46329883	0.92398393	0.076016068	1.0610582	0.91686839	375.25748	1.2188734	0.049231477	4.2757316	1.7363844	0.94870639	332.01562
0	O=[N+]([O-])c1ccccc1N1C(=O)C2ON=C(C(=O)c3ccc4ccccc4c3)C2C1=O	176	14	0.5	1	7	3.5799668	9.6201782	2621	57	16	44	73.737114	1.6758436	13	4	0.083333336	17	48	5	4	0.083333336	26	0	15.796684	12.005553	9.3559246	6.842093	0	415.36099	31	0	22	0	0	0	3	6	0	0	35	21.697941	14.129027	14.969234	9.4326534	0	0.37643659	6.129283	174	1.2979527	2.5099595	-2.5099595	0.11744849	0.11365504	18.72883	55.212666	13.399102	4.9049287	21.408051	19.649082	0	28.926888	98.03923	10.885262	0	5.9023595	74.631813	0	0.65426391	0.62096351	0.22899309	0.34573609	0.37903649	0.11674299	230.09691	218.38554	80.534172	121.5913	133.30266	41.057133	2.5090001	-2.507	2.5090001	-2.507	0.11757673	0.11368169	0.65426391	0.62096351	0.22899309	0.34573609	0.37903649	0.11674299	230.09691	218.38554	80.534172	121.5913	133.30266	41.057133	0.11757673	0.11368169	22.775511	9.3306217	4.072022	15.554173	6.2842193	2.7146573	3.1530917	55.500309	22.237692	10.745696	4	0	0	0	17	51.586025	0	0	0	195.21416	94.289642	0	2.8750999	3.1243138	26.047543	65.411842	50.935009	31.458588	19.399862	0	199.22096	0	5.513495	10.96659	89.891029	19.399862	58.470116	9.6542244	10.659424	194.07503	18.961926	0	121.86	0.83243924	351.6882	498.96854	3.26	6.3404589	-239.76936	-1795.4406	75.88768	-9.1591101	9.1591101	-1.20312	124.44078	39.069492	-4.686801	54.545502	1.0580442	-8.0123806	-0.079811797	7.2765851	0.91220039	22.570971	59.2323	0							1.3990613	8140.8159	4.4271183	6.3980651	-218.87358	-1756.6577	26.397779	-9.2698402	9.2698402	-1.2176501	622.90656	271.0831	351.82343	445.5015	177.40504	680.14752	882.02136	80.740318	201.87381	0.43519068	0.56480932	0.71519798	0.28480202	1.0918934	1.415977	383.04132	1.161037	0.085710645	4.3994255	1.7598163	1.2879925	357.75
0	O=[N+]([O-])c1cccc(N2C(=O)C3N(N=C(C(=O)c4ccc(C)cc4)C3C2=O)c2ccccc2)c1	176	14	0.5	1	7	3.5295782	9.9222355	3211	61	18	52	85.658173	1.6472725	18	6	0.10714286	18	56	5	6	0.10714286	33	0	17.990351	14.160254	10.530137	7.7527766	0	454.44199	34	0	25	0	0	0	4	5	0	0	38	23.982399	16.543242	16.363081	10.659833	0	0.34983629	6.2479277	188	1.3916579	2.6042397	-2.6042397	0.10486654	0.10955336	50.479443	70.442986	9.8455114	0	21.408051	19.649082	0	55.51239	100.24777	0	9.4210396	0	74.631813	0	0.71895474	0.58258218	0.18130444	0.28104529	0.41741782	0.099740848	295.94916	239.813	74.631813	115.68894	171.82507	41.057133	2.6059999	-2.602	2.6059999	-2.602	0.10475825	0.10953113	0.71895474	0.58258218	0.18130444	0.28104529	0.41741782	0.099740848	295.94916	239.813	74.631813	115.68894	171.82507	41.057133	0.10475825	0.10953113	25.641273	10.77551	4.96	17.687666	7.3425336	3.3507371	3.819773	64.412277	27.767727	12.234809	4	0	0	0	19	50.121803	0	0	0	252.27208	95.086838	0	3.5203199	6.1261058	26.047543	51.706402	50.935009	34.644161	16.663008	0	229.36139	0	41.596256	12.47329	78.672264	16.663008	61.471909	10.353119	8.2702427	229.36139	18.961926	33.326015	115.87	0.79182953	411.63809	573.91394	3.398	7.3524852	-254.51736	-2042.5549	110.13358	-9.0258503	9.0258503	-1.1159101	141.85135	59.957874	-7.3793783	60.41531	0.75986737	-6.8595643	-0.31806701	7.451705	0.70225847	13.584662	67.794685	6.5960073	-255.06558	-2019.127	67.10495	-9.28479	9.28479	-1.0842201	1.1902703	10127.873	4.7208467	6.8410478	-231.98195	-2000.2856	46.82962	-9.0323	9.0323	-1.20977	713.78699	364.98505	348.80194	546.3042	167.48277	951.15106	907.58264	16.183113	43.568398	0.51133609	0.48866391	0.7653603	0.2346397	1.3325418	1.2715034	440.16684	1.1116571	0.064108863	4.0421	2.9404554	1.0234487	408.79688
0	Fc1cc(NC(=O)C)ccc1[N+](=O)[O-]	176	8	0.5	1	4	2.801717	7.2917805	317	18	6	21	41.832294	1.9920141	7	4	0.19047619	6	21	2	4	0.19047619	13	0	7.2819738	4.7320509	3.7198954	2.2380338	0	198.153	14	0	8	0	1	0	2	3	0	0	14	10.715178	5.4307213	6.5029078	3.0436769	0	0.59167278	4.8073549	66	2.4110172	1.3460026	-1.3460026	0.22734426	0.24240045	62.753193	16.824192	0	8.6190128	21.970377	0	6.6995511	12.254904	0	0	11.908636	0	47.497971	0.13689101	0.59555352	0.38056082	0.25248417	0.40444648	0.61943918	0.15196231	112.35994	71.798401	47.634861	76.304787	116.86633	28.669928	1.346	-1.345	1.346	-1.345	0.22734027	0.24237919	0.59555352	0.38056082	0.25248417	0.40444648	0.61943918	0.15196231	112.35994	71.798401	47.634861	76.304787	116.86633	28.669928	0.22734027	0.24237919	12.071428	5.1855955	3.5918367	8.479744	3.5327933	2.389905	2.1397986	23.910551	11.729449	4.6620126	1	0	0	1	7	13.566921	0	0	5.6825762	101.79145	60.279682	0	1.9636	0	30.35515	23.862217	50.935009	0	0	0	62.050571	0	53.799622	4.8005099	30.947832	14.960114	50.935009	0	32.645264	52.929554	5.2587838	33.326015	74.919998	0.89162302	188.66473	222.23853	1.3200001	8.0832491	-129.11584	-603.25757	-53.450359	-9.7867603	9.7867603	-1.12035	33.63567	6.2831597	-4.2549787	20.12302	0.019682745	-9.0755377	0.73139852	1.4811375	0.12644199	4.997273	24.377998	7.9910693	-129.14162	-599.56177	-42.60334	-9.8100595	9.8100595	-1.28329	1.4825544	1789.6532	3.0052743	7.9538751	-117.02273	-582.1203	-69.762978	-9.7123299	9.7123299	-1.2299	376.16257	224.08197	152.0806	235.21741	140.94514	301.61432	204.54839	72.001381	97.065933	0.59570515	0.40429485	0.62530786	0.37469211	0.80181909	0.54377657	195.709	1.1891037	0.015189417	2.8918085	1.270354	0.35640195	166.64062
0	O=C(NCCC=1N=CNC=1)C1=NC=NC1	176	9	0.44444445	0.80000001	5	3.061816	7.4589028	430	14	0	25	42.738159	1.7095263	10	5	0.1923077	0	26	5	5	0.1923077	21	0	8.0504742	5.3533711	4.6078954	1.7457819	1	204.213	15	0	9	0	0	0	5	1	0	0	16	10.510225	5.9746914	7.3601732	2.0580783	0	0.59002918	5	72	1.5654131	1.7263404	-1.7263404	0.15531863	0.21167025	45.654732	63.971325	36.467251	17.238026	0	12.949531	0	0	0	0	0	11.365152	19.249496	0.27378201	0.78839546	0.14909753	0.14909753	0.21160454	0.85090244	0.062506996	163.33133	30.888432	30.888432	43.837963	176.28087	12.949531	1.711	-1.709	1.711	-1.709	0.15663354	0.20538327	0.78839546	0.14909753	0.14909753	0.21160454	0.85090244	0.062506996	163.33133	30.888432	30.888432	43.837963	176.28087	12.949531	0.15663354	0.20538327	11.484375	5.915	3.5	7.9915466	3.9978881	2.3094296	2.1299539	28.809931	17.83007	5.3743629	5	0	0	1	6	36.297226	0	0	5.6825762	126.28805	26.348633	0	-0.37970999	18.01075	10.772279	57.433277	36.879158	0	67.14212	18.439579	0	18.868406	0	5.8647699	23.862217	67.14212	18.01075	0	18.439579	18.868406	47.651436	33.57106	66.18	0.78276759	207.1693	262.17358	-1.778	1.4853016	-114.51823	-597.47626	114.31954	-10.57961	9.6227598	-5.9126601	39.717953	35.75005	0.69584441	7.5248647	0.01250351	-1.9914584	-1.290571	1.8670058	1.1001291	-4.1458998	6.8290205	1.5789965	-114.81664	-596.77344	66.828613	-10.68611	9.6935902	-5.9330602	0.20025681	2631.9236	3.5900042	1.6770394	-100.7092	-577.58344	74.272102	-10.17045	9.8519201	-6.2213898	418.5	319.89035	98.60965	310.10538	108.39462	518.22235	159.84624	221.28069	358.3761	0.7643736	0.23562641	0.74099255	0.25900745	1.2382852	0.38195041	226.56009	1.0780857	0.034791701	3.4276447	1.1257985	0.63934255	189.42188
0	O=C1CCC2(C)C(CCC3C4CCC(O)(CCc5ccccc5)C4(C)CCC32)C1	176.5	15	0.46666667	0.875	8	3.5376384	9.4097576	2168	59	6	67	76.624771	1.1436533	38	6	0.084507041	6	71	1	6	0.084507041	64	0	18.329788	17.474327	12.137221	11.709491	0	394.599	29	0	27	0	0	0	0	2	0	0	33	20.277811	18.277811	13.856739	12.779388	0	0.39679351	6.044394	170	1.3126924	1.6475394	-1.6475394	0.12757374	0.23551172	153.89497	21.326929	8.458519	0	10.324173	0	0	80.520355	98.769875	0	0	0	13.566921	7.7675405	0.91977626	0.50838774	0.054062031	0.080223732	0.49161226	0.026161699	362.97067	200.62469	21.334461	31.658634	194.00461	10.324173	1.649	-1.647	1.649	-1.647	0.12734991	0.23557985	0.91977626	0.50838774	0.054062031	0.080223732	0.49161226	0.026161699	362.97067	200.62469	21.334461	31.658634	194.00461	10.324173	0.12734991	0.23557985	20.877869	7.5488167	3.2770083	18.579655	6.6886482	2.8943026	4.2852683	74.462135	42.499866	11.743065	2	0	0	1	26	13.566921	0	0	0	322.7955	8.458519	13.566921	5.96207	25.385227	5.6876111	23.862217	0	20.82876	18.868406	0	88.215919	188.68405	66.652031	11.64468	23.862217	25.385227	17.643185	3.185575	0	295.76837	5.6876111	66.652031	37.299999	0.66207951	394.6293	595.99939	6.0380001	2.4549625	-200.49133	-1871.8226	-116.73839	-9.3810501	9.3810501	0.45052999	109.825	19.369225	-1.8860987	59.350246	0.2636371	-2.2296805	0.32077453	12.031169	1.3637598	18.489948	61.236343	2.4832411	-200.98868	-1840.0867	-49.09824	-9.36588	9.36588	0.16558	0.39361557	9288.0391	4.8515892	2.4327533	-189.68864	-1844.6101	-105.08553	-9.52213	9.52213	0.30252001	654.60394	465.93951	188.66443	593.72528	60.878685	768.33423	310.73032	277.27509	457.60391	0.71178842	0.28821158	0.90699923	0.093000792	1.1737391	0.47468448	438.17157	0.93161929	0.064503722	4.425312	1.637663	1.1239222	423.5625
0	Cc1c2cccc(c3ccccc3)c2cc2c(cccc12)c1ccccc1	176.5	12	0.5	1	6	3.2838511	9.2468557	1694	49	26	47	46.245152	0.98393941	20	3	0.05882353	28	51	0	3	0.05882353	23	0	15.314955	15.314955	9.3867512	9.3867512	0	344.457	27	0	27	0	0	0	0	0	0	0	31	18.216969	18.216969	13.3265	13.3265	0	0.41972107	5.9541965	150	1.3697039	1.1395313	-1.1395313	0.05528859	0.054164898	12.796158	72.511559	0	0	0	0	0	50.879436	196.07846	0	0	0	0	0	1	0.74325442	0	0	0.25674555	0	332.26562	246.9579	0	0	85.307716	0	1.1390001	-1.1390001	1.1390001	-1.1390001	0.055311676	0.054433715	1	0.74325442	0	0	0.25674555	0	332.26562	246.9579	0	0	85.307716	0	0.055311676	0.054433715	18.992716	8.3935947	3.65625	12.575976	5.4613328	2.3480642	2.5437624	60.855862	21.86414	11.308352	0	0	0	0	27	0	0	0	0	318.02972	0	0	7.6354198	0	0	0	0	3.185575	0	0	322.96829	0	33.326015	11.7063	0	0	0	3.185575	23.034157	299.93414	0	33.326015	0	0.65326989	332.26562	527.28131	8.7679005	0.062080592	-161.7567	-1345.053	124.9182	-7.9347501	7.9347501	-0.84942001	108.28599	3.3183253	0.30753714	77.279327	0.012994308	0.12894414	-1.4407613	12.890689	0.054002643	16.225414	76.971786	0.26319954	-161.83238	-1335.0752	114.28236	-7.9870601	7.9870601	-0.92707002	0.014863308	4610.0503	3.6583505	0.10296116	-152.00203	-1325.4585	107.96575	-8.0732203	8.0732203	-0.97501999	598.57092	352.42386	246.14703	598.57092	0	401.4108	280.36148	106.27684	121.04932	0.58877546	0.41122451	1	0	0.67061526	0.46838474	379.92191	0.92572635	0.12094694	2.9797184	2.6528006	1.0362694	372.09375
0	O=C1CCC2C3CCC4CC(=CCC4(C)C3CCC12C)CC(=O)O	176.5	12	0.5	1	6	3.2618818	8.8672867	1250	48	0	54	66.563652	1.2326603	30	5	0.087719299	0	57	3	5	0.087719299	54	0	15.014422	13.750712	9.7740326	9.1421776	0	330.46799	24	0	21	0	0	0	0	3	0	0	27	17.11252	14.112519	11.343008	9.6109571	0	0.44886449	5.7548876	140	1.5247259	1.5829316	-1.5829316	0.16654135	0.20912443	128.13213	12.9667	8.458519	0	10.324173	14.708499	0	60.909191	51.958797	0	0	0	27.133842	7.7675405	0.8140769	0.45839947	0.10826854	0.1859231	0.54160053	0.077654548	262.42532	147.76938	34.901382	59.934055	174.59001	25.032671	1.582	-1.5829999	1.582	-1.5829999	0.16687737	0.20909666	0.8140769	0.45839947	0.10826854	0.1859231	0.54160053	0.077654548	262.42532	147.76938	34.901382	59.934055	174.59001	25.032671	0.16687737	0.20909666	17.415638	6.0205517	2.6441207	15.559336	5.3511939	2.3414562	3.4692092	59.369789	34.712212	9.3462543	3	0	0	2	19	13.566921	0	0	0	227.94455	23.167019	27.133842	4.6092	0	13.433075	47.724434	25.385227	17.643185	3.185575	0	17.643185	169.81564	66.652031	9.2452803	47.724434	0	43.028412	3.185575	0	187.45883	13.433075	66.652031	54.369999	0.69381934	322.35938	476.30264	3.201	3.9493647	-176.27632	-1458.3853	-151.51027	-9.7084503	9.7084503	0.69871998	77.639145	22.461452	-0.79108202	44.645737	0.017783072	-8.2515097	0.24022551	8.943882	0.17297523	1.3300611	45.436821	3.8226264	-176.79724	-1435.2266	-106.06587	-9.9867802	9.9867802	0.34937999	0.67683834	5303.5752	4.0060806	3.9472582	-166.24622	-1437.3381	-150.78017	-9.7834501	9.7834501	0.5812	554.7254	404.27118	150.45424	426.38434	128.34108	639.55701	238.16905	253.81694	401.38794	0.72877711	0.27122289	0.76864034	0.23135966	1.1529254	0.42934585	358.08926	0.98285013	0.12675181	3.4401891	1.5114404	1.2247837	336.23438
0	FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1cc[nH0]cc1	176.5	12	0.5	1	6	3.3044043	8.8909864	1340	36	12	34	64.786568	1.9054873	10	4	0.11111111	12	36	3	5	0.1388889	21	0	12.027148	8.1961527	6.7602034	3.9047005	0	333.27298	24	0	15	0	3	0	5	1	0	0	26	17.15649	9.7507124	11.465345	5.588335	0	0.43739632	5.7004399	126	1.6423943	2.0416541	-2.0416541	0.21461309	0.12901095	40.191383	45.088024	0	22.018116	0	0	21.995033	49.019615	36.764713	0	58.44334	0	19.249496	0	0.85912299	0.55838138	0.065749615	0.14087704	0.44161859	0.075127415	251.52519	163.47716	19.249496	41.24453	129.29256	21.995033	2.043	-2.04	2.043	-2.04	0.21439061	0.12892157	0.85912299	0.55838138	0.065749615	0.14087704	0.44161859	0.075127415	251.52519	163.47716	19.249496	41.24453	129.29256	21.995033	0.21439061	0.12892157	18.781065	8.1314831	4.6011772	13.028987	5.5433025	3.0973217	3.0093174	41.040932	19.45907	8.0216789	4	0	0	1	13	38.091576	0	0	9.4210396	196.02988	39.747734	0	2.8146	3.0017917	53.205551	23.862217	0	0	33.326015	0	157.931	0	50.393833	8.2712698	23.862217	94.991882	10.761308	0	23.401724	157.931	10.772279	0	69.949997	0.87550396	292.76971	380.66415	2.5997601	3.0097768	-210.96355	-1282.01	-10.28578	-9.1426601	9.1426601	-1.59464	78.615944	26.275829	2.1031058	42.191254	0.00276288	-3.9703612	0.33383083	3.7805781	0.79721588	6.0316877	40.088146	3.4771683	-210.4212	-1277.3511	-42.150101	-9.1802197	9.1802197	-1.71156	0.56077492	5270.6309	3.9767771	3.113112	-188.81688	-1237.0927	-41.449799	-9.1024199	9.1024199	-1.83373	538.77118	269.09683	269.67438	485.2309	53.540302	549.76483	550.13568	0.57754219	0.37089559	0.49946401	0.50053596	0.90062517	0.099374846	1.0204049	1.0210934	307.86227	1.1897296	0.004502905	3.9741383	1.9593687	0.26667935	280.125
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-].O(C)c1cc(ccc1OCc1ccccc1)CC[N+]	176.5	12	0.66666669	2	4	3.098989	9.0348454	1256	54	18	58	102.32863	1.7642866	22	12	0.20338982	18	59	3	12	0.20338982	38	0	18.987669	12.817472	10.232343	6.4331746	0	502.43597	36	0	22	0	0	0	4	10	0	0	37	26.827698	14.681434	17.098661	8.7491493	0	0.31581879	6.2094536	174	0.0000000119	4.2309451	-4.2309451	0.081528343	0.19371906	50.688263	120.7288	16.917038	0	18.782692	6.6995511	39.256142	28.926888	73.529427	0	0	0	101.79314	27.447407	0.59985316	0.47795278	0.26660216	0.40014687	0.52204722	0.13354471	290.79041	231.69687	129.24055	193.97894	253.07248	64.738388	4.2319999	-4.2280002	4.2319999	-4.2280002	0.081521742	0.19394512	0.59985316	0.47795278	0.26660216	0.40014687	0.52204722	0.13354471	290.79041	231.69687	129.24055	193.97894	253.07248	64.738388	0.081521742	0.19394512	32.213295	16.184	9.6114893	23.868198	11.881575	7.0109138	7.8775496	65.809448	31.288553	12.333738	1	1	1	1	18	13.566921	13.566921	17.742489	17.742489	252.60254	160.73338	13.566921	3.5855701	80.282188	21.256849	42.683342	171.2446	6.37115	54.252274	0	158.78867	0	44.926785	12.36346	63.940193	47.385002	185.70221	22.101435	8.2702427	198.58333	18.439579	35.383869	226.85001	0.84490317	484.76935	594.66699	4.0437398	42.443523	-309.57159	-2656.4385	-33.484032	-7.7230802	7.7230802	-2.5618899	133.44003	20.31436	8.687314	79.290154	0.44092736	-93.011368	1.6246324	7.8730273	6.3864155	23.896938	70.602844	43.078171	-310.48285	-2593.0659	3.2185099	-7.62848	7.62848	-2.78039	9.4640808	9265.0938	4.2942224	43.27	-282.73706	-2608.5186	-77.917831	-7.8431301	7.8431301	-3.19415	680.45404	389.57028	290.88376	363.91888	316.53516	1648.6615	1229.8564	98.686546	418.80502	0.57251525	0.42748478	0.5348177	0.46518227	2.4228845	1.8074056	509.37738	1.1676072	0.14244136	4.0798473	1.8198792	1.5397916	430.3125
0	O=[N+]([O-])c1cccc(c1)C=C1C(=O)OC(OC1=O)(C)C	176.5	10	0.5	1	5	3.1457705	8.3444719	826	30	6	31	51.910847	1.6745434	11	4	0.125	6	32	4	5	0.15625	22	0	10.783455	7.8867512	5.7122173	3.8987174	0	277.23199	20	0	13	0	0	0	1	6	0	0	21	14.913849	8.9222851	9.2824945	5.1161566	0	0.48464775	5.3923173	104	1.9298562	1.7728723	-1.7728723	0.17038369	0.15693328	50.102123	25.354963	2.2085397	1.1085443	0	6.6995511	29.416998	51.958797	24.509808	0	0	0	66.072403	0	0.60304445	0.55370414	0.2566599	0.39695555	0.44629589	0.14029564	155.24278	142.54102	66.072403	102.18895	114.89072	36.11655	1.772	-1.773	1.772	-1.773	0.17042889	0.1567964	0.60304445	0.55370414	0.2566599	0.39695555	0.44629589	0.14029564	155.24278	142.54102	66.072403	102.18895	114.89072	36.11655	0.17042889	0.1567964	16.371881	6.405827	4.25	11.836827	4.5452857	2.9743354	2.690088	36.126724	19.029278	6.7321215	2	0	0	0	11	27.133842	0	0	0	147.41302	75.055107	0	1.8142999	0	22.576544	69.724205	50.935009	3.185575	3.185575	0	70.572739	17.643185	69.408775	6.7336402	76.809822	0	50.935009	6.37115	2.7567475	70.572739	33.134113	66.652031	98.419998	0.84609944	257.43173	327.65887	3.2809999	7.2235694	-170.90805	-1019.8977	-108.11519	-10.75298	10.75298	-1.37219	59.188049	14.386082	-7.7449651	29.589802	0.028178757	-6.3435135	0.81667775	2.2255743	0.53031284	12.141737	37.334766	7.3015008	-171.42474	-1012.6694	-99.29821	-10.59562	10.59562	-1.47997	1.5562125	3367.6167	3.4852958	6.9495769	-157.44373	-998.28705	-131.47905	-10.78208	10.78208	-1.39373	467.67334	249.39029	218.28307	284.27988	183.39348	441.91959	387.01587	31.107231	54.903732	0.53325742	0.46674258	0.60785991	0.39214009	0.94493216	0.82753456	271.98242	1.1610291	0.11069205	3.285949	1.3406584	1.0932488	238.78125
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1	176.5	15	0.46666667	0.875	8	3.5846362	9.8265934	3078	57	23	49	85.427376	1.7434158	16	8	0.15384616	23	52	2	8	0.15384616	27	0	17.982464	13.005553	11.043719	6.8034182	0	464.45398	33	0	23	0	0	0	2	7	0	1	36	23.587212	15.38854	15.823735	9.7491493	0	0.3512581	6.1699252	176	1.5200789	2.9732666	-2.9732666	0.11342465	0.15680313	78.434349	80.732727	0	0	8.458519	26.042223	4.1846013	73.529427	54.162773	0	0	0	47.497971	40.422638	0.693793	0.52147746	0.2126433	0.306207	0.47852254	0.093563721	286.85928	215.61281	87.920609	126.60595	197.85243	38.685345	2.974	-2.971	2.974	-2.971	0.1133154	0.15684955	0.693793	0.52147746	0.2126433	0.306207	0.47852254	0.093563721	286.85928	215.61281	87.920609	126.60595	197.85243	38.685345	0.1133154	0.15684955	26.074074	11.372781	5.7131519	19.052362	8.2226553	4.0989289	4.747303	61.862686	30.013311	12.064807	4	0	0	0	19	56.468704	0	0	0	257.98318	87.624626	0	4.3221998	10.999887	80.541512	6.8792672	50.935009	29.804539	48.219456	0	237.99579	0	8.0001755	11.69137	88.853638	30.596485	54.036476	11.185751	11.391144	229.36139	5.6876111	42.263134	132.28999	0.83688188	413.46524	554.98157	4.289	9.8170652	-260.49393	-2040.1709	12.67281	-9.6426401	9.6426401	-1.80616	83.292542	19.072981	-7.381937	53.518757	0.03506821	-15.995153	0.27278224	5.3628049	0.80786848	5.0301471	60.900696	11.447849	-262.36972	-2011.9967	119.47593	-9.5648203	9.5648203	-1.86443	2.7702756	9999.5156	4.6400018	9.7525826	-239.77138	-1991.9175	-8.9648895	-9.6724796	9.6724796	-1.79695	673.92303	388.87381	285.04922	493.93188	179.99118	1156.5107	846.88129	103.82457	309.62943	0.57703	0.42297	0.73292029	0.26707971	1.7160872	1.2566439	435.90295	1.1613164	0.084909134	4.3559422	2.0675042	1.2692856	399.9375
0	S1c2[nH0][nH0]c([nH0]2N=C1c1ccc(OC)cc1)C	176.5	10	0.5	1	5	3.05249	7.8403111	535	24	11	27	49.108932	1.8188494	10	4	0.13793103	11	29	1	4	0.13793103	17	0	10.231249	6.809401	5.9265184	2.5713673	0	246.29399	17	0	11	0	0	0	4	1	0	1	19	11.828063	7.7151785	8.2751884	3.5436769	0	0.56150466	5.2479277	92	1.5479161	1.1360348	-1.1360348	0.19213064	0.30625111	40.002354	38.316223	8.6756124	11.190562	13.166624	0	0	87.527908	0	18.842079	9.4210396	0	0	2.503756	0.93176293	0.51511765	0.010902669	0.068237066	0.48488238	0.057334397	213.97578	118.29478	2.503756	15.670381	111.35138	13.166624	1.137	-1.137	1.137	-1.137	0.19173263	0.3060686	0.93176293	0.51511765	0.010902669	0.068237066	0.48488238	0.057334397	213.97578	118.29478	2.503756	15.670381	111.35138	13.166624	0.19173263	0.3060686	12.055402	4.9382715	2.2907231	9.0273542	3.625	1.6549488	1.9249506	34.129929	18.42807	6.6668606	3	0	0	0	8	28.263119	0	0	0	150.27002	43.995075	0	1.6827199	10.999887	36.224491	0	0	5.513495	52.739956	0	70.572739	0	70.788986	6.5545998	0	62.76548	0.69307917	10.756924	0	70.572739	1.1219065	100.92942	52.299999	0.81851768	229.64616	300.90247	2.3859999	5.9871359	-125.0797	-715.01453	118.92079	-8.9750404	8.9750404	-1.11896	48.285244	20.416887	-0.51265073	23.904953	0.001169364	-1.1432118	0.68262839	3.2069898	0.35176572	0.072614111	24.417604	6.200078	-126.86066	-715.3645	55.378899	-9.2504501	9.2504501	-1.23402	0.28038305	3056.1287	3.5225639	6.4930134	-111.99062	-691.16858	94.820633	-9.3836498	9.3836498	-1.5145	450.34473	249.91039	200.43436	427.76157	22.583174	284.1481	227.89386	49.476028	56.254246	0.55493128	0.44506872	0.9498536	0.050146416	0.63095689	0.50604314	249.38193	1.0953245	0.008426294	3.7949264	1.3890713	0.3483547	224.85938
0	Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1cc(Cl)c(Cl)cc1Cl)C#N	176.5	15	0.46666667	0.875	8	3.6363363	9.0835619	1868	39	17	34	63.48687	1.8672608	8	5	0.1388889	17	36	1	6	0.16666667	17	1	16.643412	9.0414515	9.4700432	4.5147429	0	442.15698	26	0	17	4	0	0	4	0	0	1	28	18.681435	10.853006	12.473565	6.4158163	0	0.41210872	5.8073549	134	1.4587742	1.4548463	-1.4548463	0.12457196	0.17648104	4.5197463	65.491653	20.299505	35.079182	0	0	0	51.228157	157.06856	0	31.038883	0	5.6825762	0	0.9846586	0.66148138	0.015341385	0.015341385	0.33851862	0	364.72568	245.01817	5.6825762	5.6825762	125.39009	0	1.454	-1.455	1.454	-1.455	0.12448418	0.1766323	0.9846586	0.65551895	0.015341385	0.015341385	0.34448105	0	364.72568	242.80963	5.6825762	5.6825762	127.59863	0	0.12448418	0.1766323	20.727041	9.4674559	5.2992001	18.993967	8.644268	4.8258467	6.314959	51.274345	15.345656	10.865608	3	0	0	1	18	32.846104	0	0	9.4210396	291.31097	28.774267	0	6.8686838	0	37.430504	0	47.661102	0.92957383	16.663008	0	141.61986	0	190.62901	11.11647	0	64.507896	0	17.531321	40.589725	121.67512	2.7567475	187.87227	61.07	0.94522756	370.40826	467.77835	6.2249999	3.3089945	-208.16005	-1273.0916	148.96043	-8.7801504	8.7801504	-1.3807	67.694427	13.505191	0.84057456	45.857689	0.000839563	-3.1728837	0.81283593	3.7280393	0.5581134	3.7898352	45.017113	2.4346955	-206.34827	-1266.2271	128.02896	-9.2123604	9.2123604	-1.62675	0.60258967	13357.209	5.4962897	2.6990774	-183.66103	-1235.3741	147.79012	-8.9228497	8.9228497	-1.6574399	653.85669	220.90695	427.36774	649.18774	4.6689892	321.1987	621.82007	206.46077	300.62134	0.33785224	0.65361071	0.9928593	0.007140692	0.49123716	0.95100355	385.67331	1.2229589	0.000202527	4.9088535	1.6528964	0.069858931	361.54688
0	O=[N+]([O-])c1ccc(OC2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)cc1	176.5	13	0.46153846	0.85714287	7	3.5265908	9.8470001	3100	49	6	56	91.711838	1.6377114	23	16	0.28070176	6	57	5	16	0.28070176	46	0	18.249453	12.903259	9.6917105	5.5629487	1	469.39899	33	0	20	0	0	0	1	12	0	0	34	24.706377	13.886387	15.472142	6.6839757	0	0.33706582	6.0874629	162	2.2632487	3.5109191	-3.5109191	0.077268712	0.096864834	150.68515	74.357094	19.619715	11.154908	0	65.533546	0	24.509808	0	0	0	0	88.19873	15.022536	0.62422228	0.2844274	0.22984976	0.37577772	0.7155726	0.14592797	280.32666	127.73108	103.22127	168.75482	321.3504	65.533546	3.5120001	-3.51	3.5120001	-3.51	0.077164009	0.096866094	0.62422228	0.2844274	0.22984976	0.37577772	0.7155726	0.14592797	280.32666	127.73108	103.22127	168.75482	321.3504	65.533546	0.077164009	0.096866094	29.231834	13.921231	9.5206614	23.378967	11.051634	7.5174522	7.8295689	61.260239	41.72776	10.872745	5	0	0	0	15	56.771439	0	0	0	255.49686	120.44189	0	1.0567	10.999887	38.067474	184.84941	71.861267	0	0	0	70.572739	0	141.30423	10.56804	157.53392	10.999887	50.935009	39.644527	2.7567475	70.572739	51.908115	133.30406	169.48	0.85412353	449.08148	549.56799	0.88022	2.4035878	-300.3511	-2453.0781	-373.07086	-10.13958	10.13958	-1.14652	94.90947	28.323267	-9.2989788	42.465969	0.043063533	-4.6264191	1.5706753	5.5775895	1.2050049	16.928902	51.764946	2.2652287	-301.44406	-2415.3813	-336.07349	-10.13092	10.13092	-1.3546	0.48613337	8828.1406	4.3367414	2.4893656	-277.85324	-2412.093	-378.06433	-10.2797	10.2797	-1.19937	712.80542	479.60336	233.20207	460.33655	252.46889	1684.3671	818.53925	246.40129	865.82776	0.67283911	0.32716089	0.64580953	0.35419047	2.3630109	1.1483347	467.32373	1.1566002	0.21389791	3.2184882	2.5783143	1.4885218	405.84375
0	[P+]([O-])(c1ccccc1)(c1ccccc1)C1C=C(OC=2CCCCC=21)c1ccccc1	176.5	11	0.45454547	0.83333331	6	3.2035744	9.5854416	2135	54	18	55	71.496414	1.2999349	25	4	0.06779661	18	59	2	4	0.06779661	39	0	17.801519	15.643382	12.42205	9.3498411	0	412.46899	30	0	27	0	0	0	0	2	1	0	34	20.390694	18.183588	14.765005	12.582483	0	0.38632196	6.0874629	164	1.4573295	1.8037564	-1.8037564	0.052940663	0.38126653	54.36993	97.062172	0	0	0	0	0	83.824867	134.80394	0	0	0	0	18.232893	0.95304358	0.61000639	0.046956435	0.046956435	0.38999361	0	370.06091	236.86171	18.232893	18.232893	151.4321	0	1.804	-1.804	1.804	-1.804	0.052660752	0.38137472	0.95304358	0.61000639	0.046956435	0.046956435	0.38999361	0	370.06091	236.86171	18.232893	18.232893	151.4321	0	0.052660752	0.38137472	21.82526	9.8680553	4.4461246	17.052126	7.640111	3.4201782	4.3426714	69.423828	37.684174	12.608599	1	0	0	0	25	15.729136	0	0	0	331.77414	22.995653	0	5.1982999	23.146585	0	12.581519	0	3.185575	8.4290028	0	287.53436	75.473625	11.008733	12.3858	33.433655	0	0	13.196209	5.9562483	357.76456	0	11.008733	26.299999	0.7028591	388.29379	586.84448	5.7670002	5.0137429	-198.11937	-1790.8372	-4.0158401	-8.4654903	8.4654903	-0.26111999	56.141644	5.8888378	-4.2730894	54.663853	0.039219648	-11.922988	0.87726271	6.8057523	0.3057321	-12.133283	58.936943	5.667614	-199.61554	-1754.347	37.372719	-8.5972204	8.5972204	-0.77376997	1.3274868	5773.9971	3.741473	3.3083973	-186.06537	-1735.2612	20.984591	-8.2034101	8.2034101	-0.21367	659.48004	398.4346	253.98633	636.98853	22.49148	718.776	458.19135	144.44826	260.58466	0.60416472	0.38513121	0.96589512	0.034104869	1.0899132	0.69477665	435.87939	0.99259317	0.37151736	2.8784537	2.5612309	1.7544816	415.54688
0	O=C(NN)c1c[nH0]ccc1C	176.7	6	0.5	1	3	2.3361123	6.6155171	152	14	6	20	33.502865	1.6751432	9	4	0.2	6	20	1	4	0.2	13	0	6.1648631	4.2320509	3.1698806	1.9106836	1	151.16899	11	0	7	0	0	0	3	1	0	0	11	8.2675848	4.8533711	5.2532187	2.5605135	0	0.68403846	4.4594316	50	2.4459701	1.1792513	-1.1792513	0.22686452	0.24553137	46.287991	15.004698	17.238026	8.6190128	0	12.949531	0	33.211121	0	0	0	10.389583	23.124851	0	0.72148049	0.39997381	0.20089598	0.27851951	0.60002619	0.077623531	120.36085	66.725555	33.514435	46.463966	100.09926	12.949531	1.181	-1.179	1.181	-1.179	0.22692633	0.24597116	0.72148049	0.39997381	0.20089598	0.27851951	0.60002619	0.077623531	120.36085	66.725555	33.514435	46.463966	100.09926	12.949531	0.22692633	0.24597116	9.090909	4.1326532	2.2145329	6.4386897	2.8132565	1.4544272	1.6466987	22.423138	10.796863	4.1889663	3	0	0	2	6	19.249496	0	0	9.4210396	90.233032	12.949531	21.480953	-0.00648	50.662895	22.044313	0	0	30.233366	0	0	52.071899	0	33.326015	4.0627599	23.862217	16.78553	17.888229	6.37115	32.774666	52.071899	5.2587838	33.326015	68.010002	0.75592822	166.82481	199.97798	-0.50199997	3.4120095	-85.013046	-408.29526	14.73071	-10.13674	10.13674	-0.48521999	34.833813	3.0952587	3.0305302	23.519388	0.039644424	-3.4002924	0.83942372	1.5740685	0.47120747	5.7660284	20.488857	3.0406744	-85.221771	-406.20392	10.52192	-10.12453	10.12453	-0.64989001	0.47532895	835.98511	2.351624	3.4040682	-75.77932	-393.87689	10.85204	-9.9369001	9.9369001	-0.64806998	331.82074	222.54875	109.27199	256.29752	75.523224	262.83008	128.83168	113.27676	133.9984	0.6706897	0.3293103	0.77239752	0.22760247	0.79208452	0.38825685	174.25639	1.0296739	0.073767528	2.1916997	1.4550816	0.59526956	146.8125
0	S=C1NC(C)=C(C(=O)OCCC)C(N1)c1occc1	176.8	9	0.44444445	0.80000001	5	2.9470117	8.2270021	681	27	5	35	60.664303	1.7332658	16	7	0.19444445	5	36	3	7	0.19444445	28	0	11.673104	8.2236147	6.5275965	3.7397988	0	280.34799	19	0	13	0	0	0	2	3	0	1	20	13.828063	8.9996357	9.130229	4.5260386	0	0.5023343	5.321928	94	2.0545893	1.7401893	-1.7401893	0.16833919	0.2677103	53.989265	56.991646	64.492401	0	0	14.708499	0	51.958797	18.747677	0	0	0	13.840703	5.0075121	0.88004172	0.32013947	0.067378461	0.1199583	0.67986053	0.052579835	246.17979	89.554695	18.848215	33.556713	190.18181	14.708499	1.7410001	-1.7410001	1.7410001	-1.7410001	0.16829409	0.26766226	0.88004172	0.32013947	0.067378461	0.1199583	0.67986053	0.052579835	246.17979	89.554695	18.848215	33.556713	190.18181	14.708499	0.16829409	0.26766226	15.39	7.1358023	3.7616327	12.937542	5.9369602	3.1044834	4.0426145	41.054688	24.741312	7.5699735	2	0	0	2	9	44.951431	0	0	11.365152	159.26743	48.040707	0	1.8931	36.0215	8.0299854	34.862103	20.926258	5.4488211	15.449669	0	55.192799	22.850374	111.84406	7.4380398	44.36945	0	36.0215	15.373112	0	74.061203	28.956244	111.84406	95.589996	0.7883637	279.73651	355.60742	1.575	4.3243952	-149.73097	-980.00336	-50.290482	-8.8680201	8.8680201	-0.65252	24.460569	7.0561266	0.16891205	18.531635	0.09814176	-3.7881942	0.23984227	1.1375788	0.52915221	-2.602757	18.362724	4.0147409	-151.66287	-974.39386	-63.81382	-9.0048199	9.0048199	-0.58292001	0.30613744	3087.8052	3.3187628	5.1833291	-137.77574	-958.02631	-55.586868	-8.8991604	8.8991604	-1.10983	515.80823	404.01239	111.79585	481.49289	34.31535	703.38556	194.63658	292.21652	508.74899	0.78326082	0.21673918	0.93347269	0.066527337	1.3636571	0.37734291	304.17792	1.0700943	0.11143861	2.8976965	2.0584118	0.96732128	261.98438
0	O=C1Oc2ccccc2C=C1C#N	177	7	0.42857143	0.75	4	2.5055313	7.1040564	232	19	6	18	28.229729	1.5683182	5	1	0.052631579	6	19	2	1	0.052631579	10	1	6.6504617	5.3867512	3.7406797	2.9047005	0	171.155	13	0	10	0	0	0	1	2	0	0	14	9.2591486	6.5520415	6.3088617	4.2079082	0	0.64772749	4.8073549	66	1.9938474	0.95329106	-0.95329106	0.32430601	0.28620133	2.2085397	29.78545	22.508045	0	0	0	14.708499	24.509808	36.764713	0	17.742489	0	16.070677	0	0.81266278	0.57875055	0.097814068	0.18733725	0.42124945	0.089523181	133.51904	95.087685	16.070677	30.779177	69.210533	14.708499	0.95300001	-0.95300001	0.95300001	-0.95300001	0.32423925	0.2864638	0.81266278	0.57875055	0.097814068	0.18733725	0.42124945	0.089523181	133.51904	95.087685	16.070677	30.779177	69.210533	14.708499	0.32423925	0.2864638	9.5510206	4.0221605	1.92	5.6285872	2.2510049	1.0275881	0.97461367	23.637964	9.0000353	4.7550359	2	0	0	0	8	31.30941	0	0	0	103.75906	25.670774	0	1.512584	10.999887	7.7454643	23.862217	47.661102	3.185575	3.185575	0	70.572739	17.643185	5.2434282	4.5667	23.862217	42.059242	0	28.216324	0	70.572739	25.388649	0	50.09	0.77928787	164.29822	219.63	1.581	6.7413974	-95.184418	-452.86264	4.6714802	-9.7842503	9.7842503	-1.56435	36.924313	12.035276	-0.25575021	23.262318	0.000100683	-3.8481357	0.12158651	1.5684547	0.094681002	-0.063423388	23.518066	6.5931954	-95.341881	-451.99057	-7.7212801	-9.6080599	9.6080599	-1.55284	0.90311271	1157.7111	2.60079	6.4533954	-87.136589	-440.77863	0.16850001	-9.80054	9.80054	-1.6585799	349.19611	165.51225	183.68385	286.87769	62.318409	157.73318	175.0507	18.171589	17.317524	0.47398081	0.52601916	0.82153749	0.17846249	0.45170373	0.50129628	179.15164	1.0456204	0.00000096	2.4133179	1.4376957	0.002364103	163.6875
0	Nc1ccc(N=Nc2cc(c(N=Nc3ccc(N)cc3)cc2C)C(C)C)cc1	177	17	0.47058824	0.8888889	9	3.7568929	9.2981434	2327	41	18	52	72.766495	1.3993556	24	10	0.18518518	18	54	2	12	0.22222222	34	0	16.294409	13.350853	9.1125879	7.2408104	0	372.47598	28	0	22	0	0	0	6	0	0	0	30	20.095648	15.26722	13.418724	9.6310301	0	0.38983503	5.9068904	142	1.4581091	1.770754	-1.770754	0.069981918	0.17069206	56.052963	69.452065	34.476051	0	0	0	0	145.71379	37.495354	37.684158	0	0	0	13.302238	0.9662531	0.59413862	0.033746898	0.033746898	0.40586141	0	380.87439	234.19554	13.302238	13.302238	159.98108	0	1.771	-1.77	1.771	-1.77	0.070016943	0.17062147	0.9662531	0.59413862	0.033746898	0.033746898	0.40586141	0	380.87439	234.19554	13.302238	13.302238	159.98108	0	0.070016943	0.17062147	22.68	10.857822	6.7600002	15.960566	7.5332351	4.6428828	4.294096	61.323032	27.556969	11.141063	4	0	0	2	16	37.684158	0	0	35.484978	252.93591	40.197308	0	7.1136198	65.794373	0	0	0	6.37115	66.652031	4.4107962	176.43184	0	116.51853	11.53288	0	66.652031	0	10.781946	16.540485	242.22621	0	99.978043	101.48	0.69769824	394.17664	533.86401	6.085	2.1460841	-190.18492	-1452.6765	156.38332	-8.4381599	8.4381599	-0.15781	96.286087	10.991714	-3.0591931	53.565201	0.051463027	0.76401442	-0.19502227	6.3830948	0.62707329	25.489634	56.624393	0.25435606	-190.50919	-1448.4247	128.1356	-8.7586298	8.7586298	-0.37193	0.013861973	10194.515	5.231595	0.35979718	-171.17673	-1423.4395	131.77135	-8.5778904	8.5778904	-0.28819001	702.87555	441.05145	261.8241	681.38409	21.491465	781.10211	463.42868	179.22736	317.67346	0.62749577	0.3725042	0.96942353	0.030576486	1.1112951	0.65933245	431.8967	0.97774756	0.023978518	5.1624541	1.9623812	0.79940593	380.95312
0	O=C1CC(=O)C(C#N)C(C1)c1ccccc1	177	7	0.42857143	0.75	4	2.6756108	7.7291889	413	24	6	27	40.2225	1.4897221	11	2	0.071428575	6	28	2	2	0.071428575	19	1	8.7193756	7.4556656	5.2108059	4.5789509	0	213.23599	16	0	13	0	0	0	1	2	0	0	17	11.543606	8.5436058	7.7195454	5.857738	0	0.56510133	5.0874629	80	2.0379248	1.1317925	-1.1317925	0.13937028	0.26236659	30.028244	54.593136	8.458519	8.458519	0	0	0	2.2085397	61.274521	0	17.742489	0	27.133842	0	0.87072831	0.51624835	0.12927167	0.12927167	0.48375168	0	182.76396	108.35939	27.133842	27.133842	101.53841	0	1.1339999	-1.131	1.1339999	-1.131	0.13932981	0.26259947	0.87072831	0.51624835	0.12927167	0.12927167	0.48375168	0	182.76396	108.35939	27.133842	27.133842	101.53841	0	0.13932981	0.26259947	12.456747	5.5576558	2.8311112	8.4477739	3.660809	1.824232	1.9328555	32.918724	14.601277	6.1477027	3	0	0	0	11	44.876331	0	0	0	137.58459	16.917038	0	1.841984	0	11.375222	47.724434	47.661102	7.5963712	0	4.4107962	88.215919	37.736813	0	5.7533998	47.724434	31.059357	4.4107962	24.198118	0	125.95274	11.375222	0	57.93	0.73698223	209.89781	289.33667	0.38999999	3.5252378	-115.45675	-678.65857	-15.60776	-9.85075	9.85075	0.01201	34.066029	5.0578399	-2.1039283	23.232653	0.46023867	-4.4184804	0.18852007	3.1618087	0.19053514	1.9649674	25.33658	2.9858308	-115.66798	-673.30573	-7.8555398	-9.7307701	9.7307701	-0.21652	0.71728814	1551.6799	2.6975582	3.5724089	-106.58543	-663.56274	-13.33288	-9.9960499	9.9960499	-0.13373999	401.49316	221.55281	179.94035	336.78149	64.711662	251.24089	203.51253	41.612465	47.728355	0.55182213	0.44817787	0.83882248	0.1611775	0.62576628	0.50688916	228.06599	1.040017	0.27252629	2.2710052	1.4096503	1.1855568	205.03125
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1ccc(c(O)c1)C(=O)O)C	177	14	0.5	1	7	3.5653162	9.6296215	2630	56	18	49	76.413391	1.5594569	18	8	0.15384616	18	52	4	9	0.17307693	30	0	16.480768	13.428204	9.4231701	7.2260675	0	414.41699	31	0	24	0	0	0	2	5	0	0	34	22.120592	15.836134	14.879918	10.17667	0	0.36875206	6.0874629	166	1.4697464	2.6701176	-2.6701176	0.11000799	0.13444562	15.004698	99.316956	0	0	30.972517	27.65803	0	92.2771	73.529427	0	0	0	32.816418	23.30262	0.70940477	0.56201077	0.1421175	0.2905952	0.43798921	0.14847772	280.12817	221.92557	56.119038	114.74959	172.95219	58.630547	2.671	-2.671	2.671	-2.671	0.11007114	0.1344066	0.70940477	0.56201077	0.1421175	0.2905952	0.43798921	0.14847772	280.12817	221.92557	56.119038	114.74959	172.95219	58.630547	0.11007114	0.1344066	24.134949	10.508121	5.0865054	16.390173	7.0360527	3.3706779	3.7200682	60.452274	24.893726	11.441066	6	0	0	4	16	19.249496	0	0	0	225.73601	71.373276	54.267685	4.8304	28.509541	15.760995	23.862217	50.770454	30.233366	19.971104	0	216.96164	0	46.839687	11.74139	47.724434	42.170757	53.894768	14.800153	13.513671	211.71822	15.760995	33.326015	110.43	0.76619869	394.87778	540.87408	3.928	12.128508	-231.32068	-1766.0304	-72.331886	-9.0806904	9.0806904	-1.08312	131.51852	13.796504	-4.895606	75.507446	0.12671553	-6.0882568	2.7931485	6.7416744	2.539295	32.553036	80.403046	11.196692	-231.84363	-1754.7621	-101.95763	-9.0468302	9.0468302	-1.05071	1.3795977	9667.9424	4.8300123	11.615632	-213.02969	-1732.5125	-105.77222	-8.9762402	8.9762402	-1.07008	658.23993	369.31876	288.92114	471.78366	186.45622	986.45038	771.70844	80.397591	214.74196	0.56107014	0.43892989	0.71673512	0.28326485	1.4986184	1.1723816	408.2186	1.0842403	0.04664737	4.3808489	2.2583561	0.94617587	382.21875
0	S=C1NC(C)=C(C(=O)OC(C)C)C(N1)c1ccccc1	177	9	0.44444445	0.80000001	5	2.9468336	8.3851309	770	30	6	38	61.759235	1.6252431	18	7	0.17948718	6	39	3	7	0.17948718	30	0	12.582693	9.5414515	6.9377327	4.6427345	0	290.38699	20	0	15	0	0	0	2	2	0	1	21	14.698306	10.576985	9.4860706	5.8818808	0	0.48464775	5.3923173	100	2.1010425	1.5371244	-1.5371244	0.19066544	0.20091024	58.25465	40.11713	48.622536	0	0	14.708499	0	58.451572	61.274521	0	0	0	13.840703	2.503756	0.89571613	0.45696011	0.054888923	0.10428387	0.54303992	0.049394947	266.7204	136.07056	16.34446	31.052958	161.70282	14.708499	1.536	-1.536	1.536	-1.536	0.1907552	0.20117188	0.89571613	0.45696011	0.054888923	0.10428387	0.54303992	0.049394947	266.7204	136.07056	16.34446	31.052958	161.70282	14.708499	0.1907552	0.20117188	16.371881	7.3198571	4.25	13.68669	6.0578203	3.4913259	4.1455755	45.106274	25.011726	8.2346163	2	0	0	2	12	44.951431	0	0	11.365152	186.84297	37.07843	0	2.2985001	36.0215	8.0299854	41.330753	0	3.185575	5.9423227	0	88.215919	3.9819686	145.17007	8.20924	34.862103	0	36.0215	19.578516	0	88.215919	8.0299854	145.17007	82.449997	0.74860781	297.77338	387.90271	2.7079999	4.6677532	-148.17769	-1038.7705	-29.50765	-8.8322401	8.8322401	-0.56435001	41.848515	6.4635687	-1.2543277	31.146152	0.12293155	0.01816342	0.192744	2.8174186	0.66044581	1.1057	32.400482	4.2624598	-150.02065	-1031.2292	-27.55245	-8.97719	8.97719	-0.52644998	0.21409737	3111.1323	3.2731857	5.4214568	-136.685	-1017.4131	-28.50918	-8.8742504	8.8742504	-1.0697	518.33746	373.12219	145.21526	493.89383	24.443605	573.11566	223.05063	227.90692	350.06503	0.71984416	0.28015584	0.9528423	0.047157709	1.1056807	0.43031937	323.28815	1.0212533	0.21915178	2.5266817	2.2116613	1.1828319	284.34375
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1	177	17	0.47058824	0.8888889	9	3.8310347	10.506544	5751	97	6	54	105.06406	1.9456307	12	13	0.23636363	6	55	3	13	0.23636363	46	0	20.023071	11.386751	10.349664	4.9106836	1	649.30096	42	0	20	0	17	0	3	2	0	0	43	33.284092	12.422285	18.48107	6.0991888	0	0.28107527	6.4262648	236	2.4331248	4.7130008	-4.7130008	0.097673789	0.06697455	55.530556	28.026482	6.6995511	8.6190128	0	12.949531	37.627407	43.257484	36.764713	0	202.44681	0	27.133842	0.13689101	0.83046824	0.6745317	0.059388485	0.16953175	0.32546833	0.11014327	381.3446	309.73975	27.270733	77.847672	149.45255	50.576939	4.7119999	-4.717	4.7119999	-4.717	0.097623087	0.066991732	0.83046824	0.6745317	0.059388485	0.16953175	0.32546833	0.11014327	381.3446	309.73975	27.270733	77.847672	149.45255	50.576939	0.097623087	0.066991732	38.183884	11.662222	5.6598639	30.505249	9.2632294	4.4775238	6.7280259	57.574516	38.785484	10.180955	2	0	0	1	32	27.133842	0	0	5.6825762	369.47507	45.997715	0	6.2371001	21.012543	34.047386	47.724434	0	0	38.410683	0	88.215919	0	290.40469	10.32177	47.724434	257.32373	41.540569	5.513495	2.7567475	88.215919	10.517568	66.223206	52.650002	1.1633356	459.19226	558.13733	8.4832001	4.6595812	-530.461	-4099.5054	-742.44537	-8.9559298	8.9559298	-1.11638	111.7136	40.347427	10.150549	44.051781	0.63732243	-2.5784843	0.66655701	4.4700222	1.419602	21.540493	33.90123	5.7342758	-526.46472	-3973.2031	-726.93573	-9.3946505	9.3946505	-1.75669	0.57015306	16523.562	5.0446239	4.8427467	-482.03549	-3959.1877	-832.30695	-9.0821199	9.0821199	-1.5453	700.66748	233.9738	466.69366	636.75787	63.909626	1102.4845	2201.394	232.71988	1098.9095	0.33392987	0.6660701	0.90878749	0.091212496	1.5734775	3.1418529	461.66638	1.5932544	0.06536407	5.041183	1.7287004	1.288849	407.53125
0	O=C1N2C(C)=CC=CC2(C)Cc2ccccc12	177	7	0.42857143	0.75	4	2.5765641	7.9212389	440	32	6	32	42.793282	1.33729	15	2	0.05882353	6	34	3	2	0.05882353	25	0	10.10402	9.248559	5.9034185	5.0284739	0	225.291	17	0	15	0	0	0	1	1	0	0	19	12.043606	10.466255	8.1168089	6.5841169	0	0.56150466	5.2479277	96	1.886459	1.055674	-1.055674	0.24594581	0.28660995	51.732491	29.857702	0	0	0	12.949531	0	64.213699	61.274521	0	0	0	13.566921	0	0.88648528	0.59528339	0.058078848	0.1135147	0.40471661	0.055435855	207.07841	139.05515	13.566921	26.516451	94.539726	12.949531	1.058	-1.056	1.058	-1.056	0.24574669	0.28693181	0.88648528	0.59528339	0.058078848	0.1135147	0.40471661	0.055435855	207.07841	139.05515	13.566921	26.516451	94.539726	12.949531	0.24574669	0.28693181	12.055402	4.2806182	1.8655562	8.8458281	3.0745113	1.3171588	1.5998	38.303894	19.336105	6.7821646	1	0	0	0	13	13.566921	0	0	0	189.70193	19.649082	0	2.91717	0	8.3830976	0	0	30.233366	21.625153	0	123.50229	0	66.652031	6.7617502	23.862217	3.1243138	0	9.1278973	0	142.3707	5.2587838	66.652031	20.309999	0.68640512	233.59486	328.21869	3.0150001	2.8504968	-115.04938	-762.22534	25.609791	-8.2231903	8.2231903	-0.37323999	55.03072	4.1821389	-1.0934803	42.664055	0.080000959	-0.51985872	1.5792841	6.2284737	0.071684048	0.29676667	43.757538	2.8456194	-115.2588	-756.63251	26.02413	-8.3685303	8.3685303	-0.52521002	0.53345203	1752.5884	2.7891254	2.7347946	-106.83415	-745.7793	8.5895395	-8.3320599	8.3320599	-0.49838001	429.39185	269.17572	156.85382	404.74057	24.651293	284.7879	165.63763	112.32189	119.15027	0.62687665	0.36529297	0.94259024	0.057409782	0.66323549	0.38574937	250.92607	0.97271967	0.11056978	2.613847	1.7424484	0.86915725	231.60938
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1O)c1ccc(OCC)cc1	177	14	0.5	1	7	3.4880617	8.8468542	1419	37	17	40	69.390259	1.7347564	16	6	0.13953489	17	43	0	6	0.13953489	26	0	13.825107	9.9032593	8.5370941	4.8944993	0	340.40698	24	0	17	0	0	0	4	2	0	1	27	16.518297	11.405413	11.758351	6.6565967	0	0.44886449	5.7548876	130	1.3356906	1.8558005	-1.8558005	0.11710632	0.19370668	17.213238	78.787575	13.741035	11.190562	23.490797	0	0	80.022194	56.52533	18.842079	0	3.8753545	0	10.271297	0.88012004	0.53999406	0.045058846	0.11987996	0.46000591	0.074821115	276.32202	169.53625	14.146651	37.637447	144.42322	23.490797	1.854	-1.8559999	1.854	-1.8559999	0.11704423	0.19342673	0.88012004	0.53999406	0.045058846	0.11987996	0.46000591	0.074821115	276.32202	169.53625	14.146651	37.637447	144.42322	23.490797	0.11704423	0.19342673	17.415638	7.7091413	3.6183696	13.629498	5.9643822	2.7764008	3.3871474	49.492687	24.327312	9.39818	3	0	0	2	14	18.842079	0	0	9.4210396	210.78819	43.777981	13.566921	3.2649	36.385113	52.990814	0	20.926258	3.185575	0.69307917	0	146.65897	2.3471277	76.03241	9.2804499	0	71.487701	0.69307917	16.019558	23.401724	141.14548	20.926258	65.545555	72.199997	0.78937924	313.95947	431.23376	3.5969999	7.1122217	-175.86194	-1211.5787	93.66526	-8.29175	8.29175	-0.70757997	64.663528	16.165745	0.61688334	40.983727	0.034512013	-2.4398594	-0.82191557	6.0333982	0.34074414	2.2680624	40.366844	6.7206898	-177.76379	-1207.6935	33.5508	-8.6847	8.6847	-0.58011001	0.5681107	6372.2256	4.3265958	7.4164667	-159.55658	-1181.1864	68.587669	-8.6853199	8.6853199	-0.88870001	589.25476	328.69452	260.56024	528.77374	60.481014	609.39966	483.59979	68.134293	125.79987	0.55781394	0.44218606	0.89736015	0.10263984	1.0341871	0.82069731	344.38351	1.1083663	0.066612393	4.4920859	1.6666582	1.1593794	307.125
0	O=C1N(N=C(C)C1=NNc1c[nH0]ccc1)CN1CCCCC1	177	13	0.46153846	0.85714287	7	3.4291849	8.5989437	1166	30	6	42	65.925636	1.569658	20	5	0.11363637	6	44	3	6	0.13636364	35	0	12.696358	9.552042	7.5738773	4.2440171	0	300.366	22	0	15	0	0	0	6	1	0	0	24	15.363597	10.380469	10.737184	5.0605135	0	0.46637034	5.5849624	112	1.4547918	1.7907218	-1.7907218	0.16581964	0.15833886	115.3265	56.674755	0	15.318564	0	12.949531	0	60.66011	8.701313	0	22.717434	0	19.249496	0	0.89666474	0.35728234	0.061776761	0.10333525	0.64271766	0.041558493	279.39868	111.32835	19.249496	32.199028	200.26935	12.949531	1.795	-1.7920001	1.795	-1.7920001	0.1654596	0.15848215	0.89666474	0.35728234	0.061776761	0.10333525	0.64271766	0.041558493	279.39868	111.32835	19.249496	32.199028	200.26935	12.949531	0.1654596	0.15848215	16.84375	8.203125	4.5211182	13.087585	6.2915759	3.4350133	3.7427971	47.137859	28.76214	8.305954	5	0	0	1	11	38.091576	0	0	9.4210396	214.43947	33.048183	0	1.511	0	51.572144	23.862217	54.889908	0	33.326015	0	69.71508	56.605217	36.082764	8.5540705	23.862217	56.237652	0	0	20.644976	126.3203	65.662186	33.326015	73.190002	0.73828036	311.59772	406.84543	1.2690001	2.5509171	-162.81783	-1128.4727	100.52842	-8.8058796	8.8058796	-0.97096997	65.471893	28.336479	3.5628161	38.417847	0.007108447	-1.480391	0.37132254	3.7138987	0.70994437	-5.3747597	34.85503	2.4114449	-163.2439	-1124.7579	62.787472	-9.0549002	9.0549002	-1.07026	0.51349789	5338.3906	4.2157979	2.4718068	-145.2825	-1099.6682	68.326637	-8.9089403	8.9089403	-1.26398	567.58105	423.75641	143.82468	511.47305	56.108025	760.64276	257.73383	279.93173	502.90891	0.74660063	0.25339934	0.90114534	0.098854639	1.3401482	0.45409164	334.06586	1.0042012	0.054666646	4.2717371	1.6148621	0.99877059	299.10938
0	S(C)C(N)=C(C#N)C(SC)=Nc1ccccc1	177	9	0.44444445	0.80000001	5	2.9405739	7.8922668	538	23	6	30	49.326565	1.6442188	13	8	0.26666668	6	30	2	10	0.33333334	21	1	11.308019	7.3867512	7.2944136	2.6606836	0	263.38901	17	0	12	0	0	0	3	0	0	2	17	12.673362	8.552042	8.2230749	3.8914115	0	0.52255934	5.0874629	76	2.5071034	1.2284354	-1.2284354	0.1012885	0.2408108	25.592316	36.702095	48.421684	0	0	0	0	65.957283	36.764713	39.521236	17.742489	5.6825762	6.6511192	0	0.95642352	0.60882616	0.043576494	0.043576494	0.39117387	0	270.70181	172.31941	12.333695	12.333695	110.71609	0	1.226	-1.23	1.226	-1.23	0.10114192	0.2406504	0.95642352	0.60882616	0.043576494	0.043576494	0.39117387	0	270.70181	172.31941	12.333695	12.333695	110.71609	0	0.10114192	0.2406504	15.058824	8.1632652	4.6390533	12.901025	6.9212675	3.9008198	5.2524381	38.888309	20.09169	7.558476	2	0	0	1	11	23.425066	0	0	17.742489	203.84077	24.050777	0	2.6804841	32.897186	1.1219065	0	47.661102	0	84.475357	0	88.215919	0	67.195831	7.7395401	0	47.844887	0	20.909227	35.653934	88.215919	1.1219065	127.82143	62.169998	0.77596694	283.03552	339.43326	2.675	2.7220261	-118.08069	-733.29871	100.85147	-8.4830503	8.4830503	-0.38839	55.792702	13.004744	0.020451326	23.269825	0.038900811	-3.3869951	-1.1306059	2.4770887	0.28825256	18.132751	23.249372	2.4445703	-121.22857	-733.67535	84.463882	-9.0383396	9.0383396	-0.34468001	0.31017131	2494.1829	3.0772679	2.6253011	-107.479	-708.40472	108.03449	-8.7155104	8.7155104	-0.72202998	476.34146	246.06575	230.27573	462.54309	13.798385	301.67661	283.23914	15.79003	18.437473	0.51657426	0.48342574	0.97103256	0.028967422	0.63332003	0.59461361	293.68665	1.0510597	0.10011424	2.8734081	1.9397542	0.90917033	250.59375
0	[S+2]([O-])([O-])(Nc1ccccc1)c1cc([N+](=O)[O-])cc(c1)C(=O)O	177	10	0.5	1	5	3.1557047	8.6452188	1041	33	12	32	61.165226	1.9114133	10	6	0.18181819	12	33	2	6	0.18181819	19	0	11.779216	7.1188021	7.3839655	3.8927345	0	322.297	22	0	13	0	0	0	2	6	0	1	23	16.328062	8.5436058	10.292531	5.5993195	0	0.4530769	5.523562	112	2.0316114	2.0452523	-2.0452523	0.14266229	0.16011919	22.360512	61.233578	12.254904	0	10.324173	25.592651	0	6.6995511	61.274521	0	2.5295215	32.016521	47.497971	7.7675405	0.57451826	0.54493123	0.30143878	0.42548177	0.45506877	0.12404298	166.35258	157.78563	87.282036	123.19886	131.76582	35.916824	2.046	-2.0439999	2.046	-2.0439999	0.1427175	0.15998043	0.57451826	0.54493123	0.30143878	0.42548177	0.45506877	0.12404298	166.35258	157.78563	87.282036	123.19886	131.76582	35.916824	0.1427175	0.15998043	18.340265	7.7134986	4.9967127	14.29404	5.9351487	3.8090711	3.8562386	39.45993	20.28207	7.7088895	4	0	0	3	11	32.016521	0	0	8.0752068	136.88913	72.144257	27.133842	2.0938001	0	79.407768	6.6407428	76.320236	27.047791	1.5507339	0	141.14548	0	5.513495	7.7306199	79.119522	0	77.870972	3.185575	21.918493	141.14548	7.7454643	6.6407428	129.28999	0.90326077	289.55145	356.815	2.378	6.4045672	-187.698	-1141.9728	-83.275414	-9.7411003	9.7411003	-2.01215	48.396137	9.0068722	-13.129339	29.087805	0.099151663	-13.611691	1.1915144	2.9221125	1.3548967	6.0886831	42.217144	6.9687958	-189.42902	-1131.6118	61.868679	-9.8501902	9.8501902	-2.46437	0.82080591	4651.1606	3.7988534	5.2586145	-171.84877	-1107.3546	-100.91843	-9.5334101	9.5334101	-2.08569	511.25198	231.59639	279.65558	273.758	237.49397	473.84622	571.61603	48.059189	97.769791	0.45299852	0.54700148	0.5354659	0.4645341	0.926835	1.118071	296.827	1.2523987	0.058870364	3.6010122	1.6801733	0.87372136	257.34375
0	O=C(Nc1ccccc1)C(c1ccccc1)c1ccccc1	177.2	10	0.5	1	5	3.1332338	8.6523104	1044	31	18	39	50.205257	1.2873143	17	5	0.12195122	18	41	1	5	0.12195122	22	0	12.145853	11.237604	7.3022003	6.5980763	0	287.362	22	0	20	0	0	0	1	1	0	0	24	15.200459	13.493353	10.843337	9.4494896	0	0.46637034	5.5849624	110	1.6294587	1.5165508	-1.5165508	0.1562907	0.21454433	10.964937	63.980789	0	8.6190128	12.949531	0	0	28.926888	159.31375	0	0	0	13.566921	0.13689101	0.91069674	0.67662442	0.045915268	0.089303277	0.32337561	0.043388013	271.80539	201.94444	13.703812	26.653343	96.514275	12.949531	1.5190001	-1.517	1.5190001	-1.517	0.1560237	0.21423863	0.91069674	0.67662442	0.045915268	0.089303277	0.32337561	0.043388013	271.80539	201.94444	13.703812	26.653343	96.514275	12.949531	0.1560237	0.21423863	16.84375	8.7408953	4.75	11.329956	5.7576962	3.0815041	2.9652019	48.437481	20.202518	9.0820379	1	0	0	1	18	13.566921	0	0	5.6825762	243.75304	19.649082	0	4.4572001	0	23.269535	23.862217	0	6.37115	0	4.4107962	264.64777	0	2.7567475	8.9798698	23.862217	0	0	10.781946	20.767498	264.64777	5.2587838	0	29.1	0.67592001	298.45871	425.142	4.592	2.9592607	-143.99628	-1016.2064	46.587379	-8.7556295	8.7556295	0.15147001	66.897652	4.5825281	0.153723	51.892742	0.031082699	-2.9750524	0.75073773	5.9550509	0.31564799	3.6855092	51.739021	2.7460237	-144.17003	-1007.9907	53.138351	-8.6740103	8.6740103	-0.038320001	0.50237101	3924.9011	3.6957254	2.8607876	-133.82257	-996.48212	43.126099	-8.7273302	8.7273302	0.02317	557.78894	303.80212	253.98682	540.07397	17.714956	461.4754	385.298	49.8153	76.177414	0.54465425	0.45534575	0.96824074	0.031759247	0.82732981	0.69075948	329.27658	0.9473635	0.16084553	3.2392931	2.1773214	1.2991364	303.32812
0	Clc1ccc([nH0]2[nH0]cc3c2NC(=O)CC=C3C)cc1	177.5	9	0.44444445	0.80000001	5	2.9665754	8.2088118	667	32	11	31	52.502678	1.6936349	12	2	0.060606062	11	33	2	2	0.060606062	20	0	11.107778	8.1712084	6.3370023	4.1605191	0	273.72299	19	0	14	1	0	0	3	1	0	0	21	13.405413	9.4138489	9.1478672	5.6017551	0	0.51875818	5.3923173	102	1.6995864	1.359251	-1.359251	0.16927309	0.22819692	36.756531	49.037785	11.190562	8.6190128	12.949531	0	0	69.97583	41.836849	0	9.4210396	0	13.566921	0.13689101	0.89485484	0.53231698	0.054060359	0.10514514	0.46768305	0.051084787	226.83762	134.93753	13.703812	26.653343	118.55342	12.949531	1.358	-1.359	1.358	-1.359	0.16936672	0.2281089	0.89485484	0.53231698	0.054060359	0.10514514	0.46768305	0.051084787	226.83762	134.93753	13.703812	26.653343	118.55342	12.949531	0.16936672	0.2281089	13.959184	5.7800002	2.8800001	10.58517	4.3099489	2.1194484	2.4011338	38.923515	17.136484	7.4696326	2	0	0	1	12	22.987961	0	0	5.6825762	183.0777	30.839645	0	3.2974999	0	41.709114	23.862217	0	3.185575	0	0	114.87321	18.868406	74.802582	7.5811701	23.862217	18.439579	0	3.185575	29.781599	124.29868	5.2587838	72.474655	46.919998	0.79415405	253.49095	344.67242	2.2920001	1.8740366	-141.79451	-871.56702	74.554207	-8.7933397	8.7933397	-0.68624997	55.798637	10.675521	-4.1910157	29.974194	0.47777262	-2.4853048	1.3741241	3.3534529	0.42088616	9.9435749	34.165211	1.6137543	-141.20688	-866.80487	38.226978	-8.9304705	8.9304705	-0.74559999	0.68584794	3561.5652	3.6071551	1.3813957	-127.45039	-848.19537	41.555351	-8.84023	8.84023	-0.89284998	472.01862	254.09227	217.92635	424.69852	47.32011	345.05731	296.1619	36.165924	48.895401	0.53830987	0.46169016	0.89974946	0.10025052	0.7310248	0.62743694	272.11618	1.0886323	0.030449824	3.1618617	1.744105	0.551741	251.4375
0	O=C(O)c1cc(OC)c(OC)c(OCc2ccccc2)c1	177.5	10	0.5	1	5	3.1755407	8.5016937	956	31	12	37	53.140133	1.4362198	16	9	0.23684211	12	38	1	9	0.23684211	25	0	11.828766	9.748559	6.3142128	4.1689377	0	288.29898	21	0	16	0	0	0	0	5	0	0	22	15.242276	11.120955	10.151397	5.857738	0	0.46827638	5.4594316	102	1.9251541	1.96351	-1.96351	0.14840761	0.17582448	49.995316	81.140625	25.375559	0	10.324173	14.708499	0	26.718348	61.274521	0	0	0	13.566921	15.278809	0.8194319	0.39157286	0.096673578	0.18056807	0.60842711	0.083894499	244.50436	116.8386	28.84573	53.878403	181.54417	25.032671	1.965	-1.96	1.965	-1.96	0.1480916	0.17602041	0.8194319	0.39157286	0.096673578	0.18056807	0.60842711	0.083894499	244.50436	116.8386	28.84573	53.878403	181.54417	25.032671	0.1480916	0.17602041	17.355371	8.5850182	4.7333822	13.012812	6.3366966	3.4517624	3.9265828	42.838688	24.197311	7.854074	2	0	0	2	12	0	0	0	0	208.45187	47.595325	27.133842	3.2474	32.999664	7.7454643	0	25.385227	30.233366	70.767738	0	123.50229	0	36.656544	7.7484298	23.862217	32.999664	25.385227	22.101435	0	144.42854	7.7454643	70.767738	64.989998	0.75225621	298.38275	383.24573	2.81248	5.0908628	-167.79869	-1075.9857	-138.76524	-9.6518297	9.6518297	-0.78565001	88.142799	12.653319	2.0294888	45.697712	0.09382496	-4.9630885	0.92506564	3.4552245	0.14785896	25.317652	43.668224	4.0463972	-168.33864	-1063.3359	-150.11165	-9.5017996	9.5017996	-0.86549997	0.48309246	4000.1008	3.7248938	4.7530813	-156.51218	-1057.9265	-140.07065	-9.7278299	9.7278299	-0.81044	524.59106	337.51456	187.07646	409.75241	114.83862	663.21613	366.66986	150.43811	296.54626	0.64338607	0.3566139	0.78108925	0.21891077	1.2642536	0.69896328	313.33401	1.0449165	0.082596943	3.32745	1.981015	0.95629859	275.90625
0	O=C1CC2C(C3CCC(C(C)CCC(=O)OC)C13C)C(OC(=O)C)CC1CC(OC(=O)C)CCC12C	177.5	17	0.47058824	0.8888889	9	3.6893697	10.0643	3800	70	0	80	105.00632	1.312579	44	15	0.18072289	0	83	4	15	0.18072289	79	0	22.840502	19.982763	13.858801	11.550279	1	504.664	36	0	29	0	0	0	0	7	0	0	39	26.413485	20.292164	16.910793	11.853045	0	0.3281796	6.2854023	198	1.6022698	2.6368647	-2.6368647	0.099327922	0.12079571	246.2457	31.136787	8.458519	0	0	44.125496	0	60.909191	56.243034	0	0	0	54.267685	7.5112681	0.79189444	0.35160542	0.12139759	0.20810559	0.64839458	0.086707994	402.99323	178.93118	61.778954	105.90445	329.96649	44.125496	2.632	-2.6370001	2.632	-2.6370001	0.099544071	0.1209708	0.79189444	0.35160542	0.12139759	0.20810559	0.64839458	0.086707994	402.99323	178.93118	61.778954	105.90445	329.96649	44.125496	0.099544071	0.1209708	28.994083	11.238889	5.4064627	26.138666	10.100943	4.8485985	7.3340321	85.992889	57.681107	13.621697	4	0	0	0	25	54.267685	0	0	0	355.14542	60.095287	0	4.8868999	0	28.924004	141.38583	0	26.464777	35.383869	0	0	169.81564	166.63008	13.2512	128.44853	0	26.464777	12.937299	0	169.81564	28.924004	202.01395	95.970001	0.7174052	508.89767	703.45734	4.73	3.8490319	-284.68719	-2798.1475	-342.96075	-10.29358	10.29358	0.78206003	270.85056	146.51074	-7.6327763	80.361504	0.049928665	-0.57181513	0.50936091	26.09404	0.20404579	17.4077	87.97773	3.2108736	-285.63193	-2739.4539	-253.2496	-10.65322	10.65322	0.57021999	0.62772518	13464.806	5.1653399	3.5128727	-267.68228	-2762.2634	-325.05832	-10.4848	10.4848	0.69006997	789.88727	622.1142	167.77306	665.80536	124.08192	1637.4045	442.41754	454.34116	1194.9871	0.78759873	0.21240127	0.84291184	0.15708815	2.0729599	0.56010216	544.82849	0.99355531	0.077810533	4.682899	2.09953	1.3062731	507.9375
0	O=[N+]([O-])c1ccc2oc(C=CC(=O)C)c(c2c1)c1oc(C)cc1	177.5	10	0.5	1	5	3.1473367	8.7820454	1146	34	14	36	56.915073	1.5809743	13	6	0.15789473	15	38	3	7	0.18421052	20	0	12.529907	10.041451	6.918777	5.309401	1	311.293	23	0	17	0	0	0	1	5	0	0	25	16.560114	11.568549	10.952397	7.2540202	0	0.45137304	5.643856	122	1.7347234	1.8119872	-1.8119872	0.15007654	0.25377741	52.310665	36.094276	33.834076	8.458519	0	6.6995511	0	98.769875	0	0	0	0	47.497971	5.0075121	0.79490584	0.52403808	0.18188602	0.20509416	0.47596192	0.023208143	229.46741	151.27536	52.505482	59.205032	137.39709	6.6995511	1.814	-1.8099999	1.814	-1.8099999	0.14994487	0.25414366	0.79490584	0.52403808	0.18188602	0.20509416	0.47596192	0.023208143	229.46741	151.27536	52.505482	59.205032	137.39709	6.6995511	0.14994487	0.25414366	17.811199	7.4861112	3.9837031	11.914445	4.9072595	2.5713573	2.5420551	43.698311	20.25769	8.3443336	1	0	0	0	12	13.566921	0	0	0	177.92148	87.93071	0	4.51162	0	12.773228	23.862217	50.935009	10.897642	19.014692	0	121.90268	17.643185	69.408775	8.5022402	49.962524	0	50.935009	10.897642	18.800318	105.85911	23.330795	66.652031	89.169998	0.7929101	288.67245	392.59555	3.372	4.6974521	-180.29965	-1151.3203	6.2207098	-8.9435797	8.9435797	-1.62133	36.671284	9.9283724	-8.1352844	21.067558	0.037328843	-10.761315	0.37772202	2.7527199	0.29519576	2.5075831	29.202843	4.6240435	-180.79395	-1144.5255	-19.740789	-8.9910297	8.9910297	-1.59689	1.2370492	4745.7119	3.9045053	4.5069652	-166.5051	-1129.2574	-31.375481	-9.0211	9.0211	-1.62804	546.94556	303.84863	243.09692	414.5986	132.34692	551.1814	440.00543	60.751698	111.17596	0.55553722	0.44446275	0.75802541	0.24197459	1.0077446	0.80447757	319.32306	1.0835238	0.032781523	3.208133	2.5841994	0.58085394	287.29688
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C1c2ccccc2[N+]([O-])=C1c1[nH0]cccc1	177.5	8	0.5	1	4	2.692054	8.8230333	881	53	18	44	81.311653	1.8479922	11	5	0.10869565	18	46	5	5	0.10869565	23	0	16.222771	10.273502	8.8263159	5.5207257	0	453.323	33	0	19	0	0	0	5	9	0	0	35	24.283728	12.26722	15.628805	7.857738	0	0.3442024	6.129283	170	0.00000000867	3.4764798	-3.4764798	0.09023191	0.15797587	29.00082	81.456306	6.6995511	0	25.482243	21.857622	13.399102	36.764713	36.764713	0	0	5.6825762	115.36006	24.733065	0.48007485	0.55212665	0.36700761	0.51992518	0.44787335	0.15291755	190.6861	219.30513	145.77571	206.51468	177.89565	60.738968	3.4760001	-3.4749999	3.4760001	-3.4749999	0.090333715	0.15798561	0.48007485	0.55212665	0.36700761	0.51992518	0.44787335	0.15291755	190.6861	219.30513	145.77571	206.51468	177.89565	60.738968	0.090333715	0.15798561	27.585306	12.3008	6.4156828	18.559999	8.1647997	4.2165294	4.5920815	53.492722	19.689278	10.627249	4	0	0	1	14	36.215019	0	0	0	176.86861	158.90749	13.566921	3.0258	25.385227	50.533325	0	179.64116	29.804539	0	0	176.00302	0	16.270418	11.04759	49.165653	42.170757	179.64116	11.185751	11.02699	176.00302	8.4443588	0	216.39999	0.91036165	397.20078	497.95923	3.276	4.5241919	-281.32458	-1954.3416	97.169884	-8.9508104	8.9508104	-2.48385	98.633469	32.301151	-14.14142	49.481461	0.09517774	-27.841488	1.3754807	4.876513	17.056725	10.503685	63.622883	4.8845119	-282.00674	-1947.1163	101.69714	-8.9091501	8.9091501	-2.6442299	1.4078698	13525.985	5.4623632	4.9233885	-254.21852	-1910.5193	8.7971296	-9.1462002	9.1462002	-2.4596901	685.15961	297.24979	387.90985	338.06085	347.09875	1033.2402	1347.9867	90.660072	314.74649	0.43384019	0.56615984	0.49340454	0.50659549	1.5080285	1.9674053	417.99033	1.2567759	0.044662166	5.2653365	1.6271726	1.112746	360.70312
0	O=C1NC(C)=C(C(=O)OCC(C)C)C(N1)c1ccc2OCOc2c1	177.8	11	0.45454547	0.83333331	6	3.2439408	8.8989897	1304	37	6	44	70.679924	1.6063619	20	8	0.17391305	6	46	3	8	0.17391305	37	0	13.842206	10.800965	7.8036542	4.8783331	0	332.35599	24	0	17	0	0	0	2	5	0	0	26	17.26722	11.731687	11.452397	5.939959	0	0.43739632	5.7004399	126	1.6913897	2.3780067	-2.3780067	0.13498668	0.13750869	49.353413	54.428883	16.917038	38.439301	0	14.708499	17.440542	45.466026	49.750259	0	0	13.566921	13.566921	7.7850504	0.79134047	0.40487221	0.10863849	0.20865951	0.59512782	0.10002102	254.35492	130.13518	34.918892	67.067932	191.28767	32.14904	2.3770001	-2.3800001	2.3770001	-2.3800001	0.13504417	0.13739496	0.79134047	0.40487221	0.10863849	0.20865951	0.59512782	0.10002102	254.35492	130.13518	34.918892	67.067932	191.28767	32.14904	0.13504417	0.13739496	18.781065	8.1314831	4.4114585	15.091333	6.467752	3.4832001	4.066958	49.465858	30.848141	8.7041502	2	0	0	2	12	27.133842	0	0	11.365152	199.34293	63.276901	0	2.3378999	58.021278	12.57542	34.862103	43.91037	7.5963712	5.9423227	0	52.929554	3.9819686	134.32712	8.5581398	58.724319	21.999775	40.432297	23.596722	0	52.929554	56.48579	99.978043	85.889999	0.77146214	321.42285	430.81308	2.401	2.412569	-193.72797	-1400.3938	-149.69705	-9.0711899	9.0711899	-0.19318999	49.403076	11.609141	-5.904952	30.105669	0.006889889	-4.8708644	0.4047156	3.6781051	0.66247499	3.5985553	36.01062	2.4140456	-194.35719	-1387.1442	-161.57861	-9.05931	9.05931	-0.35462999	0.57438135	4306.6367	3.5997086	2.3566492	-178.45653	-1375.2627	-163.69701	-9.1422195	9.1422195	-0.31218001	564.33185	386.43982	177.89204	451.28979	113.04206	918.56744	423.38306	208.54778	495.18439	0.68477404	0.31522593	0.7996887	0.20031132	1.627708	0.75023776	351.06085	1.0762388	0.21259272	2.8616459	2.4379032	1.3194413	308.8125
0	c1ccc(cc1)Cc1ccc2c3ccccc3c3ccccc3c2c1Cc1ccccc1	178	12	0.5	1	6	3.3451183	9.7610588	2628	57	30	56	55.172775	0.98522812	24	4	0.065573767	33	61	0	4	0.065573767	28	0	17.96122	17.96122	11.300965	11.300965	0	408.54398	32	0	32	0	0	0	0	0	0	0	37	21.329851	21.329851	15.882143	15.882143	0	0.37432221	6.2094536	178	1.2805181	1.3844559	-1.3844559	0.045063756	0.044596199	17.061544	85.307716	0	0	0	0	0	39.488022	245.09808	0	0	0	0	0	1	0.73544943	0	0	0.26455057	0	386.95535	284.58609	0	0	102.36926	0	1.3839999	-1.38	1.3839999	-1.38	0.044797689	0.044927537	1	0.73544943	0	0	0.26455057	0	386.95535	284.58609	0	0	102.36926	0	0.044797689	0.044927537	22.463112	10.318048	4.6399999	15.07445	6.8272157	3.0397103	3.216141	72.323029	26.236967	13.389577	0	0	0	0	32	0	0	0	0	369.87228	0	0	8.3277397	0	0	0	0	12.7423	37.736813	0	368.30148	0	0	13.7456	0	0	0	12.7423	15.437786	390.60049	0	0	0	0.65500373	386.95535	623.72772	9.9997997	0.22970851	-191.9054	-1751.672	127.30921	-8.5398397	8.5398397	-0.48142001	137.83272	9.3714323	0.74263221	98.443535	0.1921211	0.48703766	-0.074700981	20.431082	0.18761311	9.4692564	97.700905	0.053916603	-191.97058	-1733.5625	142.23994	-8.4540005	8.4540005	-0.60979998	0.022826195	7143.8989	4.1816554	0.15550563	-180.3606	-1726.3627	121.02701	-8.6696396	8.6696396	-0.60176998	679.49347	350.33545	329.15802	679.49347	0	484.86426	454.23807	21.177414	30.626173	0.51558322	0.48441675	1	0	0.7135672	0.66849512	436.60806	0.93565273	0.13233885	3.5619588	2.5388463	1.2957839	436.64062
0	Brc1cccc2cc(ccc12)C=NO	178	8	0.5	1	4	2.7262239	7.2979884	300	20	10	22	36.053749	1.6388067	8	2	0.086956523	11	23	1	3	0.13043478	11	0	8.8998404	6.0414519	4.9609056	3.520726	0	250.095	14	1	11	0	0	0	1	1	0	0	15	9.9662552	7.2591486	6.8088617	5.0244045	0	0.61744827	4.9068904	70	1.9173632	0.79457796	-0.79457796	0.31036967	0.33468291	2.2522078	46.603619	0	0	10.324173	0	0	74.760277	49.019615	10.885262	0	0	11.166143	0	0.89517498	0.71133298	0.054465991	0.10482503	0.28866702	0.050359044	183.52098	145.8313	11.166143	21.490316	59.179996	10.324173	0.79500002	-0.79299998	0.79500002	-0.79299998	0.31069183	0.33543506	0.89517498	0.71133298	0.054465991	0.10482503	0.28866702	0.050359044	183.52098	145.8313	11.166143	21.490316	59.179996	10.324173	0.31069183	0.33543506	10.515555	4.6799998	2.3431952	8.6889267	3.8054342	1.8819752	2.3617957	29.646343	10.035656	6.0079212	2	0	0	1	12	10.885262	0	0	0	167.65315	0	16.965525	3.4837	0	0	42.818459	0	3.185575	19.399862	0	114.06014	0	45.954094	6.25948	0	19.399862	25.604103	3.185575	8.2010336	105.85911	0	63.168449	32.59	0.92235631	205.01129	271.14792	4.1339998	1.3597562	-103.94746	-525.74219	48.571678	-8.8635998	8.8635998	-0.74813002	48.494247	5.9339781	0.58928263	34.777725	0.022768551	-1.9517874	0.38235778	3.6804082	0.04293745	3.6970127	34.188442	1.2440462	-103.83353	-522.49603	37.819851	-8.8186703	8.8186703	-0.82321	0.29222429	2342.45	3.0604315	1.095304	-96.846306	-513.35907	57.84161	-9.0210104	9.0210104	-0.87555999	402.64993	174.6313	228.01862	354.22888	48.421024	138.83189	180.81876	53.38731	41.986874	0.43370506	0.56629497	0.87974411	0.12025589	0.34479553	0.44907188	218.91451	1.2506704	0.023000553	2.7208776	1.5324993	0.41264647	199.96875
0	O1COc2cc(ccc12)C=NCCN=Cc1ccc2OCOc2c1	178	15	0.46666667	0.875	8	3.7665167	8.7986021	1738	31	12	40	63.818474	1.5954618	16	5	0.11627907	12	43	2	7	0.1627907	29	0	12.974649	10.447229	7.6734686	4.5534182	0	324.336	24	0	18	0	0	0	2	4	0	0	27	16.192024	11.949383	11.882143	6.2491498	0	0.44886449	5.7548876	126	1.0355034	2.0469174	-2.0469174	0.078181475	0.15391499	33.491833	94.630829	33.834076	42.402546	0	0	0	53.436695	24.509808	0	0	0	11.365152	10.015024	0.92959774	0.32707039	0.070402257	0.070402257	0.67292964	0	282.30579	99.326683	21.380177	21.380177	204.35928	0	2.046	-2.046	2.046	-2.046	0.078201368	0.15395895	0.92959774	0.32707039	0.070402257	0.070402257	0.67292964	0	282.30579	99.326683	21.380177	21.380177	204.35928	0	0.078201368	0.15395895	17.415638	8.5895061	4.6011772	13.011295	6.329597	3.3571327	3.4315107	47.756687	27.795313	8.879221	2	0	0	0	14	11.365152	0	0	0	237.08298	43.849102	0	2.6819999	43.99955	0	34.428715	82.847382	6.37115	33.57106	0	105.85911	0	20.973713	9.0052004	0	77.57061	0	27.344862	0	105.85911	82.847382	34.428715	61.639999	0.76462579	303.68597	424.17609	2.888	1.110991	-182.86502	-1131.5864	-24.577579	-8.9338303	8.9338303	-0.36471999	63.698528	13.524443	1.3744237	42.194782	0.003179434	-3.8373225	1.2099013	3.578259	0.64282584	3.1879613	40.820358	1.1619213	-183.35571	-1130.3398	-57.862751	-8.9232903	8.9232903	-0.53332001	0.21596329	10783.33	5.7660565	1.0827631	-168.04778	-1109.5668	-39.396481	-8.9367504	8.9367504	-0.43895	611.4472	419.08356	192.36368	538.56256	72.884682	857.44495	393.57608	226.71986	463.86884	0.68539608	0.31460389	0.88079971	0.11920028	1.4023204	0.64367956	342.70734	1.0752398	0.016435368	5.5155091	1.4197201	0.70709103	301.64062
0	S=C(Nc1ccccc1)NC1C(NC(=S)Nc2ccccc2)C2(C)CCC1C2(C)C	178	15	0.46666667	0.875	8	3.5933831	9.5311747	2516	49	12	60	87.167618	1.4527936	30	11	0.17460318	12	63	2	11	0.17460318	49	0	19.369257	14.919767	11.379281	8.0771856	0	438.664	30	0	24	0	0	0	4	0	0	2	33	21.35516	16.526733	14.309499	9.8888121	0	0.37824166	6.044394	164	1.4050325	1.9442925	-1.9442925	0.068713672	0.14591484	114.27045	42.653858	97.245071	0	0	0	0	66.422241	129.77246	0	0	0	0.54756403	0	0.99878567	0.43632108	0.001214349	0.001214349	0.56367892	0	450.36407	196.74226	0.54756403	0.54756403	254.16939	0	1.95	-1.9450001	1.95	-1.9450001	0.068717949	0.14601542	0.99878567	0.43632108	0.001214349	0.001214349	0.56367892	0	450.36407	196.74226	0.54756403	0.54756403	254.16939	0	0.068717949	0.14601542	23.168043	9.469388	4.7155271	20.613647	8.389945	4.1655579	5.7649126	72.443787	37.716209	12.841593	2	0	0	4	20	62.769024	0	0	22.730305	293.53491	39.732349	0	4.6968999	36.0215	36.590546	7.9639373	0	4.4107962	0	0	176.43184	37.736813	195.8756	13.37868	0	0	40.432297	7.9639373	41.534996	214.16866	0.56904292	190.36211	112.3	0.7269181	450.91165	603.45721	5.0300002	1.7839409	-203.84576	-1808.7178	109.4974	-8.4416199	8.4416199	-0.42592001	379.629	211.59242	-2.6706429	102.92674	0.34535635	1.9778534	2.6325295	42.318764	0.65735006	20.383009	105.48341	2.3070922	-207.123	-1806.0297	140.62904	-8.7256298	8.7256298	-0.31924	0.17200884	9714.7852	4.7059855	1.2458981	-187.5591	-1779.1063	111.65006	-8.5770102	8.5770102	-0.89885998	739.51941	513.72589	225.7935	736.48474	3.0346751	1001.7656	439.16837	287.9324	562.59717	0.69467539	0.30532464	0.9958964	0.004103577	1.354617	0.59385645	472.64581	0.99788499	0.11021369	3.7972546	3.0461555	1.2606295	439.59375
0	O=C(OC1=C2C=C3C(=NC(=C3OC(=O)C)C(=O)OCC)C=C2N=C1C(=O)OCC)C	178	14	0.5	1	7	3.4775274	9.550808	2371	49	0	48	80.580986	1.6787705	18	14	0.28	0	50	10	14	0.28	40	0	16.729328	12.568914	9.081933	5.5689139	1	414.37	30	0	20	0	0	0	2	8	0	0	32	21.999271	13.75663	14.260458	6.8685741	0	0.37005648	6	156	1.8001835	2.8222377	-2.8222377	0.11156631	0.11001871	93.097069	68.894005	16.917038	13.399102	0	29.416998	29.416998	62.005161	0	0	0	11.365152	59.275196	5.0075121	0.65410531	0.35405108	0.19457042	0.34589469	0.64594889	0.15132426	254.31238	137.65303	75.647858	134.48186	251.1412	58.833996	2.8210001	-2.822	2.8210001	-2.822	0.11166253	0.10985117	0.65410531	0.35405108	0.19457042	0.34589469	0.64594889	0.15132426	254.31238	137.65303	75.647858	134.48186	251.1412	58.833996	0.11166253	0.10985117	24.638672	10.744802	5.5067639	18.151197	7.8260632	3.9786417	4.7350807	55.818275	33.813725	10.274037	6	0	0	0	10	65.632835	0	0	0	197.78482	112.56426	0	1.4376	0	36.49535	139.44841	41.852516	0	55.942562	0	35.286369	0	133.30406	10.1886	139.44841	33.57106	0	22.371502	0	35.286369	78.34787	133.30406	129.92	0.82306212	388.79422	503.44922	1.401	5.9623013	-250.70851	-1819.4316	-163.49393	-9.31849	9.31849	-2.69243	87.824631	53.092899	-0.15678944	28.678545	0.1157044	-6.177918	-2.0887504	3.0418444	0.72267324	4.984385	28.835335	5.056129	-251.569	-1806.5653	-221.16557	-9.3638296	9.3638296	-2.6522901	0.54477692	8688.0732	4.5789676	5.1936221	-230.61053	-1788.7653	-202.89079	-9.4109402	9.4109402	-2.7320099	715.06818	493.1702	221.89796	542.64905	172.4191	1391.2332	626.19604	271.27225	765.03711	0.68968278	0.31031722	0.7588774	0.24112262	1.9455951	0.8757152	420.12122	1.1355033	0.031514797	4.7203169	2.4830685	0.83796984	364.92188
0	[S+2]([O-])([O-])(NN=Cc1[nH0]c(oc1)C=Cc1ccccc1)c1ccc(C)cc1	178	17	0.47058824	0.8888889	9	3.8356159	9.051424	2087	34	17	43	73.622116	1.7121422	17	7	0.15555556	17	45	2	9	0.2	26	0	14.84947	11.005553	9.3136749	5.7200847	0	367.42899	26	0	19	0	0	0	3	3	0	1	28	18.407566	13.07914	12.526807	8.159833	0	0.41210872	5.8073549	132	1.2912798	2.0011599	-2.0011599	0.14169908	0.22157067	49.560871	86.655167	29.46982	0	12.949531	4.1846013	0	59.92947	67.542503	0	0	47.12014	0	2.503756	0.81451768	0.49204797	0.13787638	0.18548232	0.50795203	0.047605939	293.15784	177.09587	49.623894	66.758026	182.81999	17.134132	2.0009999	-2.0020001	2.0009999	-2.0020001	0.14192903	0.22127873	0.81451768	0.49204797	0.13787638	0.18548232	0.50795203	0.047605939	293.15784	177.09587	49.623894	66.758026	182.81999	17.134132	0.14192903	0.22127873	20.727041	9.9722996	6.542222	15.475742	7.3521914	4.7798123	4.3761778	53.381481	28.956518	10.250326	4	0	0	1	17	47.12014	0	0	11.81367	254.26155	32.258446	0	3.4658201	16.282475	64.957214	23.855099	0	14.147891	27.721088	0	178.69508	35.286369	33.326015	10.09675	57.679035	33.448536	17.83321	14.147891	0	178.69508	35.286369	57.181114	84.559998	0.77706724	359.91586	472.84067	4.184	5.0838118	-192.47739	-1289.5557	54.926079	-8.8049898	8.8049898	-0.93492001	44.714527	8.4166527	-1.1308019	37.653587	0.031519067	-8.0770731	-0.24374007	3.830266	2.2505629	-4.9737597	38.784389	6.46243	-194.15512	-1281.7013	148.36082	-9.0449696	9.0449696	-1.7466201	1.8601872	11114.572	5.4999619	5.3804054	-176.1859	-1254.9441	34.969818	-8.9239397	8.9239397	-0.80649	656.1618	404.26599	251.89583	551.64453	104.51727	808.93628	504.29544	152.37018	304.64081	0.61610717	0.38389283	0.84071422	0.15928581	1.2328304	0.76855344	387.74768	1.0792352	0.011497479	6.0910015	1.4080608	0.65311551	340.45312
0	O=C1C=CC2(O)C3CCC4(C)C(CCC4OC(=O)C)C3CCC32OC13	178	12	0.5	1	6	3.2199941	8.9990444	1334	54	0	51	69.034058	1.353609	26	5	0.090909094	0	55	3	5	0.090909094	52	0	14.8643	12.784093	9.6223335	8.1108255	1	346.423	25	0	20	0	0	0	0	5	0	0	29	17.61252	13.198306	11.816951	8.5839529	0	0.44574744	5.8579812	156	1.426438	2.0157583	-2.0157583	0.12864266	0.18914431	108.32079	21.966473	0	13.363448	10.324173	14.708499	0	76.71769	18.747677	0	0	0	27.133842	12.775052	0.78641695	0.44522566	0.13125437	0.21358308	0.55477434	0.082328707	239.11607	135.37425	39.908894	64.941566	168.68338	25.032671	2.0179999	-2.016	2.0179999	-2.016	0.12834489	0.18898809	0.78641695	0.44522566	0.13125437	0.21358308	0.55477434	0.082328707	239.11607	135.37425	39.908894	64.941566	168.68338	25.032671	0.12834489	0.18898809	17.122473	5.287797	1.9591837	15.369792	4.7241797	1.7441822	2.9043865	56.546619	34.171383	9.0002279	4	0	0	1	18	29.637598	0	0	0	208.82751	25.670774	13.566921	2.1619999	25.385227	13.433075	82.661507	0	13.232388	0	0	35.286369	113.21043	66.652031	8.8533802	69.724205	25.385227	13.232388	12.937299	0	148.4968	13.433075	66.652031	76.129997	0.75424093	304.05765	459.30017	2.6630001	7.7073851	-195.92331	-1566.4171	-118.20809	-7.9949799	7.9949799	-0.91526997	180.85547	93.577446	-0.66989285	47.044975	0.73658812	-4.2923608	-19.542395	35.554562	0.30010378	24.513813	47.508965	6.4614973	-196.55647	-1539.4996	-90.630119	-8.0693703	8.0693703	-0.87295002	1.1099454	5001.9927	3.799865	7.3676019	-183.70229	-1539.3834	-120.07126	-8.1034403	8.1034403	-0.97725999	548.76514	381.8577	166.90744	423.88428	124.88085	770.58881	336.48541	214.95024	434.10342	0.69584906	0.30415097	0.77243298	0.22756703	1.4042233	0.61316836	348.84674	1.046052	0.1494299	3.2904713	1.5167772	1.27197	331.17188
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.NCCc1ccccc1N	178	6	0.5	1	3	2.5444541	8.9856339	937	61	18	60	115.61326	1.9268876	18	12	0.2	18	60	6	12	0.2	36	0	20.664404	11.033015	10.666973	5.9903049	0	594.40601	42	0	20	0	0	0	8	14	0	0	42	32.308674	12.84457	19.524759	8.1573982	0	0.27619544	6.3923173	200	0.0000000151	4.6977391	-4.6977391	0.066774547	0.074375577	23.761095	107.31091	34.476051	0	37.565384	13.399102	26.798204	36.357082	36.764713	0	0	0	203.58629	28.837318	0.43484956	0.55669487	0.42346907	0.56515044	0.44330513	0.14168137	238.66985	305.54541	232.42361	310.18631	243.31075	77.762688	4.697	-4.6939998	4.697	-4.6939998	0.066851184	0.074350238	0.43484956	0.55669487	0.42346907	0.56515044	0.44330513	0.14168137	238.66985	305.54541	232.42361	310.18631	243.31075	77.762688	0.066851184	0.074350238	40.023811	19.500595	12.734694	28.599398	13.811797	8.9643497	9.4049778	67.23027	25.893726	12.954171	3	0	0	4	17	0	0	0	17.742489	188.9527	267.40018	44.876331	3.0035701	116.56483	42.513699	0	324.04962	3.185575	18.868406	0	141.14548	0	29.784088	13.97528	42.513699	50.770454	305.61005	13.672431	52.19442	192.91107	18.439579	0	367.42001	0.95064265	548.85614	625.26752	3.6459999	2.8862815	-387.22379	-2788.0051	16.74218	-8.4384699	8.4384699	-2.6192701	107.46989	24.692785	-32.421227	56.549824	0.17942959	-36.590309	4.3443232	8.1376371	12.92522	13.565896	88.971054	4.9398255	-388.33783	-2777.3738	90.931763	-8.7185602	8.7185602	-2.82897	0.64637923	42994.98	8.5048628	3.7370203	-348.59048	-2728.3486	-65.81324	-8.5197001	8.5197001	-2.6194799	982.22375	434.05331	548.17041	434.66336	547.56036	2038.7484	2573.1121	114.1171	534.36353	0.44190881	0.55809122	0.44252989	0.55747008	2.0756457	2.6196802	558.10626	1.3082287	0.010028928	9.2002907	1.743389	0.92135882	454.35938
0	[Cl-].O(C)c1cc(ccc1OCc1ccccc1)CC[N+]	178	12	1	0	0	3.2967467	8.1724968	790	25	12	40	60.43856	1.510964	20	8	0.2	12	40	0	8	0.2	28	0	12.397619	9.7401228	6.4609962	4.8558245	0	293.79401	20	0	16	1	0	0	1	2	0	0	20	13.501789	11.087576	9.3300295	6.5993195	0	0.4689956	5.321928	90	0.0000000931	2.5121322	-2.5121322	0.13731042	0.39806822	42.229744	92.124405	16.917038	0	0	0	25.857038	28.926888	73.529427	0	0	0	0	47.281631	0.77624279	0.45810169	0.14465134	0.22375724	0.54189831	0.079105891	253.72749	149.73795	47.281631	73.138672	177.12823	25.857038	2.5139999	-2.5109999	2.5139999	-2.5109999	0.1372315	0.39824772	0.77624279	0.45810169	0.14465134	0.22375724	0.54189831	0.079105891	253.72749	149.73795	47.281631	73.138672	177.12823	25.857038	0.1372315	0.39824772	18.049999	9.8495998	5.7315297	15.129111	8.1740046	4.7219677	6.1832709	46.37986	24.376141	8.5777407	0	1	1	0	14	0	41.168686	17.742489	17.742489	224.70995	21.924551	0	-0.67102998	107.39845	0	0	18.439579	6.37115	54.252274	0	141.14548	0	31.413115	7.54321	52.501492	21.999775	32.897186	16.858006	0	180.94014	18.439579	35.383869	46.099998	0.72313631	326.86618	406.27747	3.66574	5.1893201	-153.74281	-968.59589	-58.591808	-8.7888498	8.7888498	0.094109997	70.70739	13.510536	7.8154707	49.174599	0.0270302	-106.31287	0.80006969	3.864198	30.860727	3.3309555	41.359127	4.7846255	-153.2766	-952.82874	-46.582539	-8.8055897	8.8055897	-0.040309999	8.8891678	11631.307	6.2920589	14.226215	-141.76111	-954.47168	-31.91136	-8.6635799	8.6635799	-0.60715997	665.75134	404.32629	261.42502	450.30029	215.45105	1016.4763	656.43823	142.90129	360.03812	0.60732335	0.39267668	0.67637908	0.32362092	1.5268109	0.98601115	355.60095	1.0456465	0.04290399	4.7551308	1.3603323	0.98494345	280.96875
0	O=C(OCC)CC(CC(=O)OCC)(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1	178	10	0.5	1	5	3.1644523	9.6967392	2360	54	12	63	84.962456	1.3486104	32	18	0.28125	12	64	2	18	0.28125	50	0	19.165249	16.637829	10.478889	8.6378279	1	428.52499	31	0	25	0	0	0	0	6	0	0	32	23.34457	17.930357	14.549786	10.423888	0	0.35309514	6	156	2.4869921	2.4709649	-2.4709649	0.10657088	0.14541204	111.24112	80.942711	0	0	20.648346	29.416998	0	125.7373	49.019615	0	0	0	27.133842	20.542593	0.78965902	0.47867811	0.10260002	0.21034098	0.52132189	0.10774096	366.94077	222.43335	47.676434	97.741776	242.24918	50.065342	2.467	-2.4660001	2.467	-2.4660001	0.10660721	0.14557989	0.78965902	0.47867811	0.10260002	0.21034098	0.52132189	0.10774096	366.94077	222.43335	47.676434	97.741776	242.24918	50.065342	0.10660721	0.14557989	27.246094	11.92344	6.5333333	21.828997	9.4780407	5.16359	6.6740685	70.149376	40.730625	12.008112	4	0	0	2	21	27.133842	0	0	0	328.66986	51.341549	27.133842	4.5239801	50.770454	15.490929	69.724205	41.852516	19.113449	0	0	70.572739	37.736813	210.44295	11.84416	69.724205	50.770454	0	29.600306	0	108.30955	57.343445	199.95609	93.059998	0.71166056	464.68253	602.14801	5.4159999	1.9506066	-241.33942	-2151.6436	-246.78642	-8.7311296	8.7311296	0.24628	80.529526	10.449454	-5.4283333	59.513073	0.051054444	-3.3770547	0.82657307	11.430617	0.38764068	-1.7412468	64.941406	2.038538	-242.11275	-2121.4978	-218.74379	-8.8099003	8.8099003	-0.088249996	0.31921485	6629.7349	3.9333265	1.9742322	-226.31035	-2124.0024	-245.65195	-8.82306	8.82306	0.15611	719.93286	508.35635	211.57655	606.08484	113.84803	1254.1151	521.74774	296.77979	732.36731	0.70611632	0.29388371	0.84186298	0.15813701	1.7419889	0.7247172	477.69275	1.0107094	0.44589686	3.0256608	2.513773	2.0204003	423.98438
0	O=C(OCC)C=Cc1ccc(C=CC(=O)OCC)c(N)c1	178	15	0.46666667	0.875	8	3.6005261	8.4385538	1150	26	6	40	60.1665	1.5041625	19	11	0.27500001	6	40	4	13	0.32499999	30	0	12.166009	9.9556656	6.6561365	4.9736147	0	289.33099	21	0	16	0	0	0	1	4	0	0	21	15.664926	11.250712	10.06208	6.5135331	0	0.45371634	5.3923173	94	2.2149305	1.7975305	-1.7975305	0.15943669	0.17365265	56.801674	76.821831	17.238026	0	0	29.416998	0	78.677147	24.509808	0	0	0	27.133842	11.658631	0.7883389	0.44057694	0.12037709	0.2116611	0.55942303	0.091284007	254.04849	141.97943	38.792473	68.209473	180.27853	29.416998	1.798	-1.7970001	1.798	-1.7970001	0.1596218	0.1736227	0.7883389	0.44057694	0.12037709	0.2116611	0.55942303	0.091284007	254.04849	141.97943	38.792473	68.209473	180.27853	29.416998	0.1596218	0.1736227	19.047619	10.680473	7.7051129	14.189005	7.8293209	5.5787172	5.2900128	45.137066	25.858932	8.1579161	2	0	0	1	13	27.133842	0	0	17.742489	218.01039	41.124062	0	2.4214001	32.897186	15.490929	69.724205	41.852516	6.37115	0	0	88.215919	35.286369	69.408775	8.2188396	69.724205	0	0	6.37115	2.7567475	121.11311	92.629814	66.652031	78.620003	0.7238521	322.25797	399.71008	3.1210001	3.4246924	-164.72719	-1003.0635	-129.00372	-8.79632	8.79632	-0.82656997	55.801571	11.553926	-3.7677596	31.890045	0.024696399	-2.567574	0.28033715	2.4151208	0.2238216	9.6374426	35.657806	2.7048633	-165.22304	-992.34576	-118.76221	-9.0855503	9.0855503	-0.84626001	0.30210334	7149.8491	4.9710822	2.9488754	-152.86066	-985.25336	-120.27551	-8.9218903	8.9218903	-0.92675	601.01929	412.52344	188.49588	506.98578	94.033546	741.7171	338.72711	224.02754	402.99002	0.686373	0.313627	0.84354323	0.15645677	1.2340987	0.56358773	339.91199	0.97004473	0.024767417	5.2749195	1.3543648	0.83014929	298.26562
0	O=C(NC)NC(=O)C	178	5	0.40000001	0.66666669	3	2.2083943	5.6321611	71	6	0	16	28	1.75	8	5	0.33333334	0	15	2	5	0.33333334	13	0	4.8164964	3	2.1582482	0.5	0	116.12	8	0	4	0	0	0	2	2	0	0	7	6.5689139	3.1547005	3.6639025	0.57735026	0	0.75787848	3.8073549	30	3.1606517	1.1402599	-1.1402599	0.28267938	0.29899257	67.578682	0	0	17.238026	12.949531	0	17.440542	0	0	0	0	13.566921	13.703812	0.13689101	0.59472752	0.1921799	0.1921799	0.40527251	0.80782008	0.2130926	84.816711	27.407623	27.407623	57.797699	115.20678	30.390074	1.1390001	-1.14	1.1390001	-1.14	0.28270411	0.29912281	0.59472752	0.1921799	0.1921799	0.40527251	0.80782008	0.2130926	84.816711	27.407623	27.407623	57.797699	115.20678	30.390074	0.28270411	0.29912281	8	3.9375	5	6.1857958	2.9159999	3.5639999	2.2547226	16.178345	11.981656	2.8946779	2	0	0	2	2	27.133842	0	0	11.365152	63.307911	30.390074	0	-0.5381	36.0215	10.088739	23.862217	0	0	32.897186	0	0	0	57.188232	2.82724	47.724434	0	36.0215	0	0	0	10.088739	66.223206	58.200001	0.79238635	142.61441	146.54468	-0.83600003	2.2160096	-72.748421	-288.27411	-80.515411	-10.00462	10.00462	0.56800997	4.0333652	3.8140194	-9.2712202	-0.51119065	0.003123022	-3.1641886	-0.089250192	0.20126708	1.0774467	0.61539638	8.7600298	2.0621758	-73.037323	-286.76819	-80.248718	-10.40282	10.40282	0.51612002	0.39441854	496.57922	2.0679533	2.5019755	-65.48056	-279.04581	-90.34594	-9.4252996	9.4252996	0.35804	296.91919	236.5215	60.397701	200.75203	96.16716	269.39798	68.853378	176.12379	200.5446	0.79658538	0.2034146	0.6761167	0.32388327	0.90731078	0.23189266	141.48492	1.0270425	0.036069658	2.3489878	0.99316597	0.44612008	113.0625
0	O=[N+]([O-])c1ccc2c([nH0](c(c3ccccc3)c2OC(=O)C)C(=O)C)c1	178	10	0.5	1	5	3.0704172	9.0493965	1336	42	15	39	64.159424	1.6451135	14	7	0.17073171	16	41	3	7	0.17073171	22	0	13.554471	10.618802	7.4747896	5.3987174	1	338.319	25	0	18	0	0	0	2	5	0	0	27	18.137465	12.275657	11.896754	7.4375238	0	0.42433795	5.7548876	132	1.8908459	1.9392473	-1.9392473	0.14084601	0.1429555	92.014557	51.550224	8.458519	0	12.949531	21.408051	0	12.254904	61.274521	0	0	0	63.568645	0	0.6972717	0.42382377	0.19651556	0.3027283	0.57617623	0.10621273	225.55272	137.09807	63.568645	97.926224	186.38089	34.357582	1.938	-1.9400001	1.938	-1.9400001	0.14086688	0.14278351	0.6972717	0.42382377	0.19651556	0.3027283	0.57617623	0.10621273	225.55272	137.09807	63.568645	97.926224	186.38089	34.357582	0.14086688	0.14278351	19.753086	8.3471403	4.1352797	13.440143	5.579947	2.7278104	2.9998112	47.225101	22.372898	9.037118	2	0	0	0	13	27.133842	0	0	0	193.72997	92.650009	0	3.8018999	10.999887	21.988956	23.862217	50.935009	23.862217	0	0	151.8049	0	74.652206	9.1637897	54.810047	12.898981	50.935009	5.2434282	13.416171	141.14548	13.004248	66.652031	94.120003	0.79521191	323.47894	425.44507	3.928	7.692162	-195.47681	-1368.0236	-12.337	-9.3904104	9.3904104	-1.44778	79.227882	13.954474	-6.0072899	42.005085	0.16864377	-2.2166932	0.87831163	6.2871451	0.44554073	15.93422	48.012375	6.5655375	-195.96709	-1354.5533	-28.01211	-9.2876596	9.2876596	-1.31499	1.2292055	4598.2783	3.6866715	7.4477906	-179.41338	-1340.5798	-58.725471	-9.4028397	9.4028397	-1.51695	543.26855	324.50909	218.75945	366.88055	176.38799	628.89862	424.39334	105.74963	204.50526	0.59732723	0.40267277	0.6753208	0.3246792	1.1576202	0.78118521	334.71271	1.1122626	0.12513016	3.0750999	1.9992441	1.087778	304.17188
0	Sc1[nH0][nH0]c([nH0]1N=Cc1c(OC)cccc1OC)C(F)(F)F	178	9	0.44444445	0.80000001	5	3.1037259	8.6458845	1051	34	11	33	70.636818	2.1405096	11	8	0.23529412	11	34	1	9	0.2647059	22	0	12.390286	7.309401	6.2978301	2.282692	1	332.306	22	0	12	0	3	0	4	2	0	1	23	16.328062	8.2151785	10.379559	3.1800866	0	0.4530769	5.523562	112	1.9994059	2.0006678	-2.0006678	0.22700055	0.17353807	49.995316	78.525352	7.7810974	0	13.166624	11.190562	9.0455017	24.509808	12.254904	45.205067	45.146946	0	0	5.0075121	0.8727417	0.43774578	0.016590577	0.12725829	0.56225419	0.11066771	263.41849	132.12424	5.0075121	38.410202	169.70445	33.402691	2.0020001	-2	2.0020001	-2	0.22677323	0.1735	0.8727417	0.43774578	0.016590577	0.12725829	0.56225419	0.11066771	263.41849	132.12424	5.0075121	38.410202	169.70445	33.402691	0.22677323	0.1735	18.340265	7.7134986	4.3083901	14.676631	6.102623	3.3805068	4.0711794	39.029724	25.046276	7.6724195	3	0	0	0	12	28.263119	0	0	0	217.40631	46.281738	0	2.5685	21.999775	35.102585	17.214357	0	5.513495	134.23093	7.7595162	52.929554	0	55.367195	7.4931998	0	118.64571	8.4525948	16.000351	0	52.929554	0	134.0892	100.33	0.9275707	301.8287	358.25409	3.34676	8.7997904	-208.26147	-1266.8024	-73.140106	-9.0757103	9.0757103	-0.96956998	71.818504	18.742249	6.0985794	39.991646	0.12947516	-6.4271731	1.5255122	2.5954049	0.3469072	8.834219	33.893066	8.6585989	-209.3701	-1264.3141	-121.74913	-9.3555202	9.3555202	-0.85571003	1.0056038	3947.3628	3.4465489	8.4699631	-187.84647	-1225.4486	-98.309776	-9.3852997	9.3852997	-1.20164	502.86652	285.97678	216.88974	476.6427	26.223822	572.52551	433.77948	69.087051	138.74605	0.56869322	0.43130678	0.9478513	0.052148674	1.1385238	0.86261356	306.66785	1.2522867	0.036637612	2.8807817	2.4017067	0.55140913	265.35938
0	o1c2CCC(C)(c3cc(oc3c2c2cc(C)ccc12)C)c1ccccc1OC	178.5	11	0.45454547	0.83333331	6	3.208813	9.3630333	1754	56	20	52	65.532471	1.2602398	24	6	0.10714286	21	56	0	6	0.10714286	35	0	16.757761	15.533015	9.7787104	8.3498411	0	372.46399	28	0	25	0	0	0	0	3	0	0	32	19.465891	17.34457	13.508187	10.759839	0	0.40790597	6	162	1.4760182	1.7974513	-1.7974513	0.079579577	0.25566226	93.566071	57.586304	33.834076	0	0	0	0	99.633362	67.767296	0	0	0	0	7.5112681	0.97912949	0.48600364	0.020870525	0.020870525	0.51399636	0	352.38712	174.91193	7.5112681	7.5112681	184.98645	0	1.796	-1.796	1.796	-1.796	0.079621382	0.25612473	0.97912949	0.48600364	0.020870525	0.020870525	0.51399636	0	352.38712	174.91193	7.5112681	7.5112681	184.98645	0	0.079621382	0.25612473	19.933594	7.6018324	3.2600307	14.624832	5.5084386	2.3414576	2.8771424	62.409031	31.984968	11.083591	0	0	0	0	20	0	0	0	0	293.01141	49.803867	0	6.5704098	10.999887	0	0	0	20.454367	73.266968	0	157.18904	18.868406	105.22147	11.1159	19.014692	10.999887	0	25.697794	16.043571	178.88228	0	135.36191	35.509998	0.6974799	359.89838	534.01398	6.4879999	2.4357505	-194.67982	-1618.4166	0.097280003	-8.1018496	8.1018496	-0.25641	78.926376	12.942016	-2.4638643	51.594173	0.12755883	-4.2933083	0.74752611	8.8331823	0.78365368	4.6819186	54.058037	1.9306923	-195.14726	-1605.5852	-25.629459	-8.2894201	8.2894201	-0.45888999	0.91327536	5958.2739	3.9996142	1.8773495	-182.59273	-1595.5818	-21.527069	-8.2227001	8.2227001	-0.34599	629.84076	440.11401	189.72675	614.08264	15.758096	790.44476	340.74924	250.38727	449.69553	0.69877028	0.30122972	0.97498083	0.025019174	1.2549914	0.54100853	397.64841	0.98097509	0.11768306	3.8407333	1.9426562	1.3175622	379.6875
0	S(C)c1cc2N(N(c3ccccc3)C(=O)c2c(c1)c1ccc2ccccc2c1)C	178.5	13	0.46153846	0.85714287	7	3.3823647	9.4519615	2075	53	22	49	70.585815	1.4405268	20	5	0.094339624	23	53	1	5	0.094339624	29	0	17.110325	14.582904	10.740044	7.3807683	1	396.51401	29	0	25	0	0	0	2	1	0	1	33	19.957455	17.095648	14.169035	10.565646	0	0.39679351	6.044394	162	1.3682121	1.5853546	-1.5853546	0.17394324	0.16750944	53.015606	75.323044	0	0	0	12.949531	0	90.83242	110.29414	19.760618	0	0	13.566921	0	0.92942917	0.62397581	0.036106985	0.070570849	0.37602419	0.034463864	349.22583	234.45409	13.566921	26.516451	141.28818	12.949531	1.582	-1.586	1.582	-1.586	0.17446271	0.16771753	0.92942917	0.62397581	0.036106985	0.070570849	0.37602419	0.034463864	349.22583	234.45409	13.566921	26.516451	141.28818	12.949531	0.17446271	0.16771753	20.877869	8.859375	3.8628571	14.921947	6.25	2.6989796	3.2159367	63.237862	27.74214	11.94822	1	0	0	0	23	13.566921	0	0	0	321.59082	26.348633	0	6.0123	6.0035834	5.2587838	0	0	27.047791	66.139099	0	258.52167	0	37.733036	12.28205	23.862217	0	7.5543175	3.185575	17.030573	247.00458	5.2587838	96.807899	23.549999	0.72253484	375.74228	548.7818	6.171	3.9770265	-190.84219	-1548.2108	132.42097	-8.5105801	8.5105801	-0.72955	123.68921	32.398682	0.22939788	67.874214	0.4614805	-2.6424568	0.25769264	7.7842345	0.41253522	14.912902	67.644814	3.1902649	-192.60153	-1539.3883	88.882317	-8.5474195	8.5474195	-0.78144997	0.58476305	7584.2349	4.3734746	3.7520962	-176.58011	-1514.8406	89.971649	-8.7394896	8.7394896	-0.81896001	663.54425	373.55179	289.99246	640.00922	23.535053	590.95892	459.92804	83.559334	131.0309	0.56296438	0.43703559	0.9645313	0.035468701	0.89060968	0.69313848	410.65454	1.0128071	0.071877874	3.8517554	2.816601	1.0326575	391.5
0	ClC=1C(=O)C(C#N)=C(C#N)C(=O)C=1NCCCc1ccccc1	178.5	13	0.46153846	0.85714287	7	3.4515717	8.7278728	1316	37	6	35	60.263599	1.7218171	12	7	0.19444445	6	36	4	7	0.19444445	24	2	12.852889	9.5080719	7.2901988	5.2642369	0	325.755	23	0	17	1	0	0	3	2	0	0	24	16.819626	11.112519	11.095754	7.0412416	0	0.43892586	5.5849624	112	1.8088361	1.7243512	-1.7243512	0.12608151	0.16521341	38.784641	28.026482	58.15485	0	16.917038	0	0	19.611166	90.856468	0	35.484978	0	27.270733	0	0.85976869	0.54972976	0.086544536	0.1402313	0.45027024	0.05368676	270.91858	173.22334	27.270733	44.187771	141.88301	16.917038	1.723	-1.728	1.723	-1.728	0.12594312	0.16493055	0.85976869	0.54972976	0.086544536	0.1402313	0.45027024	0.05368676	270.91858	173.22334	27.270733	44.187771	141.88301	16.917038	0.12594312	0.16493055	19.326389	9.4746094	4.7593293	13.730538	6.6175685	3.2813308	3.9505556	45.005516	17.434484	8.868227	4	0	0	1	15	62.61882	0	0	5.6825762	212.28529	23.61659	0	2.1547379	18.01075	11.375222	47.724434	113.76178	3.185575	31.49691	0	88.215919	18.868406	39.148643	8.3910704	47.724434	62.118713	18.01075	49.01757	0	125.95274	29.8148	39.148643	93.75	0.79745364	315.10635	408.49396	1.993	6.4332404	-172.31793	-1061.7804	62.300121	-9.3750401	9.3750401	-2.5585599	51.930519	12.691122	-0.82630903	39.409828	0.00307718	-6.7751708	0.67536491	2.8690951	1.6171678	-3.7179699	40.236137	6.0612144	-171.69504	-1055.045	63.617039	-9.5801697	9.5801697	-2.48123	0.58378315	6989.9209	4.6322351	6.0977707	-155.50407	-1036.6051	62.309551	-9.3263197	9.3263197	-2.6258399	570.12372	275.75339	294.37033	494.95209	75.171661	475.12311	508.67197	18.616949	33.548855	0.48367289	0.51632708	0.86814851	0.13185148	0.83336836	0.89221323	329.61871	1.0650482	0.007322625	4.4141588	1.4984765	0.37772989	305.85938
0	O=C(OC1CCC2C3CCC4CC(=CCC4(C)C3CCC21C)c1ccc(OC)cc1)C	178.5	17	0.47058824	0.8888889	9	3.7137814	9.5847635	2734	61	6	69	82.706116	1.1986394	38	8	0.10958904	6	73	2	8	0.10958904	65	0	19.655102	18.430357	12.356131	11.099808	1	422.60898	31	0	28	0	0	0	0	3	0	0	35	21.802753	19.38854	14.847339	12.338137	0	0.37643659	6.129283	178	1.2600845	1.8206071	-1.8206071	0.14243189	0.19109666	167.44153	51.751923	0	0	0	14.708499	0	98.537392	74.260063	0	0	0	13.566921	5.0075121	0.92173767	0.44999686	0.043676406	0.078262351	0.55000317	0.034585949	391.99091	191.37189	18.574432	33.282932	233.90195	14.708499	1.824	-1.8200001	1.824	-1.8200001	0.14199561	0.19120879	0.92173767	0.44999686	0.043676406	0.078262351	0.55000317	0.034585949	391.99091	191.37189	18.574432	33.282932	233.90195	14.708499	0.14199561	0.19120879	22.775511	8.6522636	3.8658776	19.887831	7.5195704	3.3481681	4.8241272	77.024132	46.331867	12.389391	1	0	0	0	26	13.566921	0	0	0	351.10397	28.17453	0	6.6629	10.999887	7.7454643	41.330753	0	20.82876	35.383869	0	91.401497	150.94725	105.22147	12.3635	34.862103	10.999887	17.643185	14.897653	3.185575	239.16316	7.7454643	135.36191	35.529999	0.6736657	425.27383	627.32745	6.552	5.3096805	-219.8824	-2027.0823	-122.76404	-8.5739603	8.5739603	0.29677999	130.23326	32.089832	-2.260699	69.345901	0.015039235	-4.2601852	0.88203299	11.565261	0.090546891	16.335194	71.606598	4.6102619	-220.47017	-1994.9108	-69.688087	-8.6097498	8.6097498	0.046519998	1.1450632	11576.638	5.2338572	4.932632	-207.51657	-2000.1239	-117.94586	-8.7126102	8.7126102	0.19577999	707.59668	529.84442	177.75226	645.15283	62.443863	966.43628	323.50912	352.09219	642.92719	0.74879438	0.25120559	0.91175216	0.088247813	1.365801	0.45719421	467.07492	0.93883771	0.067155182	4.9230127	1.4595467	1.2757651	450.14062
0	O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=CC(=O)c1oc(C)cc1	178.5	15	0.46666667	0.875	8	3.6794293	8.8229561	1599	32	16	37	57.975769	1.5669127	13	6	0.15384616	16	39	3	7	0.17948718	20	0	12.761958	10.273502	7.1627941	5.5534182	1	323.30399	24	0	18	0	0	0	1	5	0	0	26	17.104084	12.112519	11.524878	7.8264999	0	0.43739632	5.7004399	124	1.3569368	1.895625	-1.895625	0.14304696	0.24094009	39.514507	46.681892	25.375559	8.458519	8.458519	6.6995511	0	116.78691	0	0	0	0	47.497971	5.0075121	0.7777741	0.55600327	0.17244259	0.2222259	0.44399676	0.049783316	236.81738	169.29239	52.505482	67.663551	135.18855	15.158071	1.9	-1.895	1.9	-1.895	0.14263158	0.24116094	0.7777741	0.55600327	0.17244259	0.2222259	0.44399676	0.049783316	236.81738	169.29239	52.505482	67.663551	135.18855	15.158071	0.14263158	0.24116094	18.781065	8.5895061	5.0192595	12.3163	5.5192504	3.1780255	2.8323646	45.458309	20.25769	8.7673302	1	0	0	0	13	13.566921	0	0	0	193.72997	87.93071	0	4.6523199	0	12.773228	0	50.935009	40.208679	19.014692	0	167.42305	17.643185	36.082764	8.7607899	49.962524	0	50.935009	16.346462	11.391144	158.78867	23.330795	33.326015	89.169998	0.78639233	304.48093	411.12305	3.4460001	3.1701138	-185.8287	-1155.782	22.88645	-9.0820198	9.0820198	-1.65303	44.257687	10.768446	-4.1305256	27.556665	0.02265273	-8.8505659	0.63484049	3.1368608	0.42610165	2.1382215	31.687191	4.0214591	-186.30496	-1149.3983	-0.74721998	-9.0794897	9.0794897	-1.60454	1.2393186	7406.2681	4.7862368	3.2750666	-171.61363	-1132.667	-12.13236	-9.1995296	9.1995296	-1.68051	585.98962	306.90781	279.08182	448.47809	137.51152	583.12482	528.86005	27.825998	54.264809	0.52374274	0.47625726	0.76533455	0.23466547	0.99511123	0.90250748	338.08054	1.0541269	0.010684922	4.3090105	2.1018333	0.44541335	306.70312
0	O=C1N(N=C(C(=O)OCC)C1CC1C(=O)N(N=C1C(=O)OCC)c1ccccc1)c1ccccc1	178.5	14	0.5	1	7	3.5534377	10.016388	3554	58	12	59	97.430656	1.6513671	24	12	0.19354838	12	62	6	12	0.19354838	44	0	19.287868	15.049523	11.250514	7.706778	0	476.48898	35	0	25	0	0	0	4	6	0	0	38	24.949018	16.965891	16.955927	9.8637037	0	0.33549348	6.2479277	182	1.544351	3.0069442	-3.0069442	0.10328833	0.10334402	42.653858	103.01709	13.399102	0	0	25.899061	29.416998	95.216286	73.529427	0	18.842079	0	54.267685	5.0075121	0.75156319	0.53520536	0.12851016	0.24843681	0.46479467	0.11992665	346.65784	246.86298	59.275196	114.59126	214.38611	55.316059	3.0079999	-3.0090001	3.0079999	-3.0090001	0.10339095	0.1033566	0.75156319	0.53520536	0.12851016	0.24843681	0.46479467	0.11992665	346.65784	246.86298	59.275196	114.59126	214.38611	55.316059	0.10339095	0.1033566	28.01939	13.181203	6.3579254	20.570593	9.5828218	4.5895634	5.6321235	69.215034	37.86097	12.750499	6	0	0	0	17	73.109764	0	0	0	281.24435	87.12178	0	2.5407	6.0035834	31.52199	117.44864	41.852516	8.8215923	33.326015	0	176.43184	18.868406	72.165527	12.7589	117.44864	33.326015	14.825175	0	5.513495	195.30025	73.374504	66.652031	117.94	0.77761805	461.24908	612.75452	3.0940001	1.1567048	-272.20343	-2316.7698	-56.697781	-9.0295496	9.0295496	-0.73746002	90.16333	31.793058	-2.0979855	48.585651	0.0705643	-1.5116066	-0.49162781	5.4030719	0.88979387	4.8026147	50.683636	1.3546575	-272.97501	-2286.9634	-107.17063	-8.9906197	8.9906197	-0.62879002	0.30955723	9884.3623	4.5545754	1.260281	-248.90594	-2277.1086	-99.765106	-9.0829697	9.0829697	-0.88328999	761.37006	445.04596	316.3241	649.71338	111.65664	1338.6982	951.81921	128.72186	386.87903	0.58453304	0.41546696	0.85334772	0.14665227	1.7582754	1.2501401	488.48761	1.0726072	0.310913	3.8894827	2.3653312	2.1687589	444.23438
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1cccc(OC)c1)C	178.5	13	0.46153846	0.85714287	7	3.4276705	9.4494057	2138	51	18	49	71.888229	1.4671068	20	7	0.13461539	18	52	3	8	0.15384616	31	0	16.163691	14.005553	9.2175388	7.059401	0	384.435	29	0	24	0	0	0	2	3	0	0	32	20.380104	16.38854	14.096556	10.010003	0	0.38828552	6	154	1.4999011	2.1179736	-2.1179736	0.12634687	0.16919729	40.002354	114.16996	0	0	10.324173	12.949531	0	92.2771	85.784325	0	0	0	19.249496	10.271297	0.86288148	0.53913504	0.076671764	0.1371185	0.46086493	0.060446743	332.23373	207.58221	29.520794	52.794498	177.44601	23.273705	2.119	-2.1199999	2.119	-2.1199999	0.12647475	0.16886793	0.86288148	0.53913504	0.076671764	0.1371185	0.46086493	0.060446743	332.23373	207.58221	29.520794	52.794498	177.44601	23.273705	0.12647475	0.16886793	22.203125	10.08	4.7689595	15.183695	6.7915177	3.1779892	3.5558734	60.181862	28.038139	11.260851	3	0	0	1	17	19.249496	0	0	0	274.99438	59.16853	13.566921	5.4352002	14.124202	8.0155315	23.862217	25.385227	3.185575	55.354973	0	234.60483	0	46.839687	11.53418	23.862217	27.785418	28.509541	11.614578	13.513671	229.36139	8.0155315	68.709885	62.130001	0.72084415	385.02823	533.31219	4.5170002	4.7655678	-204.69182	-1593.1093	20.48064	-8.7033195	8.7033195	-0.85699999	127.57661	14.981483	-0.37785578	73.024063	0.22000945	-5.7089362	2.3441668	6.5745487	0.30604672	30.432339	73.401924	5.0951519	-205.09671	-1582.1753	-4.4429598	-8.5455399	8.5455399	-0.86457998	0.66094345	7758.4746	4.4923825	4.338984	-188.85907	-1561.6897	-8.8161497	-8.7195997	8.7195997	-0.87510002	659.16479	409.55124	249.61357	587.73059	71.434219	867.83905	529.18079	159.93765	338.65829	0.6213184	0.37868157	0.89162922	0.10837081	1.3165737	0.80280495	404.03555	1.019299	0.047064733	4.4102645	2.2804508	0.95678079	377.15625
0	O=[N+]([O-])c1cccc(c1)c1oc(cc1)C=C1C(=O)OC(OC1=O)(C)C	178.5	13	0.46153846	0.85714287	7	3.5171788	8.9702673	1613	38	11	38	62.177177	1.6362414	13	5	0.125	11	40	4	6	0.15000001	25	0	13.346403	10.041451	7.2811494	5.059401	0	343.29099	25	0	17	0	0	0	1	7	0	0	27	18.189871	11.491199	11.74882	6.7659864	0	0.42433795	5.7548876	134	1.5174063	2.2030284	-2.2030284	0.13716032	0.20671804	52.310665	33.885735	19.125578	1.1085443	0	6.6995511	29.416998	74.260063	24.509808	0	0	0	66.072403	2.503756	0.66216511	0.54001212	0.22128972	0.33783489	0.45998788	0.11654519	205.20039	167.34604	68.576157	104.69271	142.54707	36.11655	2.2030001	-2.2030001	2.2030001	-2.2030001	0.1370858	0.20653655	0.66216511	0.54001212	0.22128972	0.33783489	0.45998788	0.11654519	205.20039	167.34604	68.576157	104.69271	142.54707	36.11655	0.1370858	0.20653655	19.753086	7.9349999	4.8379841	13.936153	5.5099244	3.3194215	3.071486	45.302307	23.131691	8.5151863	2	0	0	0	13	27.133842	0	0	0	179.03001	94.475906	0	3.0743001	0	22.576544	69.724205	50.935009	5.4488211	12.692922	0	114.4935	17.643185	69.408775	8.5038404	86.317169	0	50.935009	8.6343956	11.391144	105.85911	33.134113	66.652031	111.56	0.8366065	309.8931	410.33749	3.835	3.0876324	-208.13983	-1367.3369	-100.94487	-9.4009199	9.4009199	-1.85647	59.918884	16.586071	-11.400639	28.64488	0.12566163	-11.196681	0.50202483	3.2185428	0.61538225	10.841702	40.045521	2.9046154	-208.75072	-1356.2725	-107.31357	-9.4130602	9.4130602	-1.77299	0.84824383	6217.7715	4.2558484	3.1152818	-192.01367	-1339.697	-132.68839	-9.4565296	9.4565296	-1.86862	559.01727	292.02557	266.99173	373.57925	185.43803	643.33234	588.18274	25.033861	55.149597	0.52239096	0.47760904	0.66827852	0.33172145	1.1508273	1.0521728	332.46915	1.1493317	0.041530024	3.8244927	1.9427608	0.77939016	298.6875
0	ON=C(CC(NO)c1ccc(N)cc1)c1ccccc1	178.5	11	0.45454547	0.83333331	6	3.1806669	8.3538094	848	28	12	37	57.904659	1.5649908	17	8	0.21052632	12	38	1	9	0.23684211	25	0	10.899601	8.4806099	6.2570915	5.0325274	1	271.32001	20	0	15	0	0	0	3	2	0	0	21	14.372033	9.957819	9.7407131	6.932653	0	0.48464775	5.3923173	96	1.8677821	1.7363156	-1.7363156	0.14203781	0.18109725	23.931637	52.499371	17.238026	8.6190128	20.648346	0	0	28.926888	85.784325	10.885262	5.3395767	0	11.166143	17.817263	0.8245334	0.56537443	0.10246705	0.17546658	0.4346256	0.072999537	233.22411	159.91946	28.983406	49.631752	122.93639	20.648346	1.7359999	-1.738	1.7359999	-1.738	0.1422811	0.18066743	0.8245334	0.56537443	0.10246705	0.17546658	0.4346256	0.072999537	233.22411	159.91946	28.983406	49.631752	122.93639	20.648346	0.1422811	0.18066743	16.371881	8.4444447	4.7647057	12.084268	6.1247778	3.4117336	3.7006729	42.639481	17.264519	7.8159742	4	0	0	4	13	10.885262	0	0	17.742489	169.20158	13.399102	44.816311	2.6528001	53.52227	2.7567475	51.208206	0	6.37115	19.399862	0	158.78867	22.850374	2.7567475	7.9695702	0	19.399862	71.83329	10.353119	2.7567475	210.55424	2.7567475	0	90.870003	0.72871631	282.85587	372.32596	2.402	2.0704622	-148.01395	-967.63	35.446308	-8.5318098	8.5318098	0.30417001	70.589516	9.7478981	1.6856706	42.51313	0.16255955	-3.8842731	0.45320302	4.3955479	0.58539712	13.317179	40.827457	1.4975888	-148.36656	-958.82666	31.325251	-8.7915201	8.7915201	0.096579999	0.23386219	3824.5347	3.754468	1.6171598	-134.84996	-943.65027	44.479969	-8.6306696	8.6306696	0.087020002	521.71161	325.08786	196.62376	420.53107	101.18055	564.35254	341.73209	128.46411	222.62045	0.62311792	0.37688208	0.80606037	0.19393961	1.0817327	0.65502101	308.90231	1.0257239	0.11942512	3.6130302	1.4379091	1.2485888	264.51562
0	O=[N+]([O-])c1ccc2c([nH0](c(c3ccccc3)c2O)C(=O)C)c1	178.5	10	0.5	1	5	3.024019	8.6595097	958	38	15	34	55.954185	1.6457114	12	5	0.1388889	16	36	2	5	0.1388889	18	0	11.685187	9.1188021	6.5860238	4.8987174	0	296.28198	22	0	16	0	0	0	2	4	0	0	24	15.853006	10.698306	10.502908	6.8601732	0	0.46637034	5.5849624	118	1.8215482	1.7564036	-1.7564036	0.15550824	0.20333573	60.470722	51.550224	8.458519	0	23.273705	6.6995511	0	12.254904	61.274521	0	0	0	47.497971	7.7675405	0.69475567	0.46122119	0.1979086	0.30524433	0.53877884	0.10733575	194.0089	128.79494	55.265511	85.238762	150.45273	29.973255	1.7539999	-1.757	1.7539999	-1.757	0.15564424	0.20318726	0.69475567	0.46122119	0.1979086	0.30524433	0.53877884	0.10733575	194.0089	128.79494	55.265511	85.238762	150.45273	29.973255	0.15564424	0.20318726	16.84375	6.8571429	3.1653478	11.34816	4.5245218	2.0571036	2.3338637	41.569515	17.312485	7.9933	2	0	0	1	12	13.566921	0	0	0	164.32152	75.437752	13.566921	3.5822001	25.385227	14.243493	0	50.935009	23.862217	0	0	151.8049	0	41.326191	8.1993704	30.947832	27.284319	50.935009	5.2434282	13.416171	141.14548	5.2587838	33.326015	88.050003	0.79374987	279.24765	373.26871	3.687	2.6894314	-169.29042	-1096.2429	20.588539	-8.9880304	8.9880304	-1.47712	68.060799	9.912941	-2.1812465	42.833363	0.005763184	-5.4466276	0.70112276	6.8955054	0.43703076	7.7121067	45.01461	6.4502087	-169.69131	-1089.2654	2.6756001	-9.0457096	9.0457096	-1.27297	0.54453659	3866.6567	3.612561	2.8234811	-155.06354	-1071.7335	-20.648649	-9.0053902	9.0053902	-1.51832	498.7655	299.4863	199.27917	347.18011	151.58536	525.29901	350.13351	100.20714	175.16548	0.60045516	0.39954484	0.6960789	0.3039211	1.0531983	0.70200026	292.7576	1.099058	0.07122656	3.2700799	1.7773169	0.87272882	269.57812
0	O=[N+]([O-])c1ccc(cc1)c1ccc(N=Nc2ccccc2)cc1	178.5	15	0.46666667	0.875	8	3.6708639	8.6885538	1446	32	18	36	56.198048	1.5610569	13	4	0.10526316	18	38	2	5	0.13157895	18	0	12.163691	10.005553	7.0393867	5.8034182	0	303.32098	23	0	18	0	0	0	3	2	0	0	25	16.070704	12.07914	11.220346	8.4158163	0	0.45137304	5.643856	116	1.3278416	1.367743	-1.367743	0.19825429	0.18887289	24.509808	72.877151	0	0	0	6.6995511	0	77.946503	61.274521	18.842079	0	0	33.931049	0	0.86277187	0.64845216	0.11460069	0.13722815	0.35154784	0.022627452	255.45006	191.99416	33.931049	40.6306	104.08651	6.6995511	1.369	-1.369	1.369	-1.369	0.19795471	0.18845873	0.86277187	0.64845216	0.11460069	0.13722815	0.35154784	0.022627452	255.45006	191.99416	33.931049	40.6306	104.08651	6.6995511	0.19795471	0.18845873	17.811199	8.909091	5.2349792	11.516165	5.6344004	3.2553964	2.8211603	45.252308	16.787691	8.8504038	2	0	0	0	16	18.842079	0	0	0	213.95554	54.029701	0	5.6771998	0	7.0856161	0	50.935009	0	33.326015	0	235.73254	0	8.2702427	8.91504	7.0856161	33.326015	50.935009	0	14.641393	229.36139	0	0	70.540001	0.74578595	296.08066	406.7132	5.8070002	6.2760525	-162.14465	-1011.1044	132.14053	-9.2673197	9.2673197	-1.271	70.780907	3.9166393	-2.3020873	49.413013	0.017164752	-5.3199558	0.15961415	5.5530057	0.19113483	11.721471	51.715099	6.2899122	-162.37503	-1006.0045	124.18821	-9.3315697	9.3315697	-1.3052	1.1540864	7748.7939	5.0543561	6.2372317	-147.50505	-987.35773	108.04658	-9.3223495	9.3223495	-1.32093	563.86292	291.48346	272.37949	476.08875	87.774185	399.04086	372.88751	19.103989	26.15336	0.5169403	0.48305973	0.84433419	0.15566581	0.70769125	0.66130877	324.23041	1.0450336	0.030007318	4.8778119	1.2175367	0.84496486	290.25
0	O=[N+]([O-])c1ccc(C=Cc2ccc3OCOc3c2)c([N+](=O)[O-])c1	178.5	12	0.5	1	6	3.414309	8.7350368	1285	34	12	33	57.132591	1.7312906	10	4	0.11428571	12	35	3	5	0.14285715	20	0	11.669826	8.3259087	6.5498605	4.3867512	0	314.25299	23	0	15	0	0	0	2	6	0	0	25	16.396976	9.828063	11.041714	6.2491498	0	0.45137304	5.643856	120	1.4904615	1.9311352	-1.9311352	0.14738934	0.16314305	12.254904	65.17337	16.917038	21.201273	0	13.399102	0	51.228157	24.509808	0	0	0	67.862099	5.0075121	0.68918145	0.53542	0.26254278	0.31081858	0.46457997	0.048275787	191.28455	148.60757	72.869606	86.268707	128.94569	13.399102	1.931	-1.9299999	1.931	-1.9299999	0.14759192	0.16321243	0.68918145	0.53542	0.26254278	0.31081858	0.46457997	0.048275787	191.28455	148.60757	72.869606	86.268707	128.94569	13.399102	0.14759192	0.16321243	17.811199	7.9200001	4.3456788	12.4722	5.448061	2.949074	2.9543178	40.079929	17.27607	7.7727757	0	0	0	0	13	0	0	0	0	167.24956	103.18575	0	3.4021001	21.999775	14.171232	0	124.85413	6.37115	0	0	105.85911	35.286369	16.000351	8.1243801	14.171232	21.999775	101.87002	16.858006	5.513495	105.85911	58.270481	0	110.1	0.85753596	277.55325	366.46042	4.1199999	5.6579604	-190.1895	-1143.2102	17.85681	-9.1733303	9.1733303	-1.89106	68.363861	11.079878	-6.9335093	38.772572	0.039956424	-9.6511736	1.6667136	4.2901797	0.58100146	12.514564	45.706081	5.5398645	-190.66478	-1135.2371	25.722309	-9.1568098	9.1568098	-1.98281	1.0214124	6162.1001	4.428174	5.8710089	-173.8887	-1116.944	-10.85669	-9.2561502	9.2561502	-1.91905	513.7674	257.35437	256.41302	321.83508	191.9323	496.95129	494.87711	0.94136202	2.0741832	0.50091612	0.49908388	0.62642181	0.37357822	0.96726906	0.96323186	298.4299	1.1880319	0.011965779	4.0783191	1.5494734	0.44611999	264.51562
0	S=C1N=C(C)C(=NN=C2=CC=CC=C2C)C(C)=C1C#N	179	10	0.5	1	5	3.1352751	8.3479967	833	32	0	33	51.755932	1.5683615	13	5	0.14705883	0	34	8	7	0.20588236	25	1	12.323	9.3094015	6.5077567	4.5773501	0	281.36301	20	0	15	0	0	0	4	0	0	1	21	14.698306	10.576985	9.5409126	6.1234622	0	0.48464775	5.3923173	100	1.9089221	1.0070597	-1.0070597	0.11627891	0.25952038	49.272625	25.969635	58.383568	0	0	0	0	77.406029	36.764713	18.842079	17.742489	0	5.6825762	0	0.9804092	0.5393225	0.019590786	0.019590786	0.4606775	0	284.38113	156.43788	5.6825762	5.6825762	133.62582	0	1.006	-1.007	1.006	-1.007	0.11630218	0.2591857	0.9804092	0.5393225	0.019590786	0.019590786	0.4606775	0	284.38113	156.43788	5.6825762	5.6825762	133.62582	0	0.11630218	0.2591857	16.371881	7.3198571	3.8144045	11.65348	5.1084895	2.6237602	2.976584	42.368309	18.651691	8.1837025	5	0	0	0	11	73.651657	0	0	0	178.38445	28.774267	0	2.9915841	0	7.7583704	0	47.661102	0	59.66827	0	70.572739	0	145.17007	8.6358004	0	81.170898	0	26.158472	0	70.572739	7.7583704	145.17007	92.959999	0.75033396	290.06372	374.98367	2.253	7.2436304	-135.15936	-882.56311	182.2625	-8.7792902	8.9775696	-6.08671	63.983784	10.760585	-0.36980712	39.008492	0.20382912	-3.7857189	0.31409627	3.4819238	0.17788625	10.21486	39.378296	6.3034067	-136.80927	-880.77869	153.81726	-9.4888401	8.9164801	-5.9828601	0.4077585	3773.2742	3.6620619	7.4720802	-121.75439	-858.82104	174.96858	-9.2123299	9.5415201	-6.46699	511.82346	315.54071	196.28278	500.76123	11.062229	317.43393	197.65675	119.25793	119.77719	0.616503	0.383497	0.97838664	0.021613367	0.620202	0.3861815	306.612	1.027634	0.064449377	3.187866	1.8598814	0.80929977	273.79688
0	s1c2ccccc2[nH0]c1C(=Cc1ccc(F)cc1)C(=O)N	179	11	0.45454547	0.83333331	6	3.2118196	8.4896593	947	30	15	32	55.946251	1.7483203	11	4	0.11764706	16	34	2	5	0.14705883	16	0	11.731674	8.6961527	7.0798078	4.7260675	0	298.341	21	0	16	0	1	0	2	1	0	1	23	14.819627	10.405413	10.13103	6.7659864	0	0.48250595	5.523562	110	1.5766181	1.5880947	-1.5880947	0.15783912	0.2303561	8.6756124	47.296566	9.0208454	36.998642	0	12.949531	0	55.412758	61.274521	0	0	11.908636	19.249496	6.6511192	0.81161219	0.57340348	0.1403265	0.18838781	0.42659652	0.048061315	218.67894	154.49652	37.809254	50.758781	114.9412	12.949531	1.5880001	-1.589	1.5880001	-1.589	0.15806045	0.23033354	0.81161219	0.57340348	0.1403265	0.18838781	0.42659652	0.048061315	218.67894	154.49652	37.809254	50.758781	114.9412	12.949531	0.15806045	0.23033354	15.879017	7.0507812	3.8548484	11.393301	4.9675689	2.6779573	2.6950958	41.953724	17.126278	8.3610754	2	0	0	1	15	19.249496	0	0	17.742489	191.56824	28.324696	0	3.7326	32.897186	22.044313	23.862217	0	4.115149	0	0	156.342	17.643185	46.237801	8.3732405	23.862217	31.745644	0	4.115149	48.093708	141.14548	22.901968	31.277687	55.98	0.80072206	269.43771	372.58997	3.6459999	3.5053847	-156.6368	-952.88043	16.427509	-8.9680405	8.9680405	-1.03451	55.816696	7.5964251	-2.8834641	31.895775	0.038958497	-5.9396553	-0.36553794	3.4967303	0.28468573	13.154347	34.77924	3.5908325	-158.02592	-950.25189	0.06679	-9.1330996	9.1330996	-1.09462	0.68158293	4657.8408	3.9512622	3.6176932	-143.43425	-926.15973	19.57283	-9.2498398	9.2498398	-1.24744	517.94836	289.63672	228.31166	437.25302	80.695351	459.94308	362.78723	61.325047	97.155861	0.55919999	0.44080004	0.84420192	0.15579805	0.88800955	0.70043129	294.94409	1.1119162	0.054067627	3.9196069	1.4418657	0.91140449	268.3125
0	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=C1C=C([N+]C)C2CCC1(C)C2(C)C	179	6	0.33333334	0.5	4	2.4768186	8.5593023	656	54	6	52	91.256721	1.7549369	22	8	0.1509434	6	53	5	8	0.1509434	42	0	16.908592	11.723615	9.111742	6.0712028	0	422.39398	30	0	18	0	0	0	4	8	0	0	31	23.016144	12.576985	13.772799	7.0386419	0	0.36176345	5.9541965	158	0.00000001	3.2422059	-3.2422059	0.10858882	0.25281492	80.428825	85.424911	6.6995511	8.458519	0	20.098654	17.238026	17.402626	56.243034	0	0	0	115.36006	13.566921	0.60500044	0.48126033	0.30629724	0.39499956	0.5187397	0.088702314	254.65747	202.57265	128.92699	166.26367	218.3485	37.336681	3.243	-3.24	3.243	-3.24	0.10854147	0.25308642	0.60500044	0.48126033	0.30629724	0.39499956	0.5187397	0.088702314	254.65747	202.57265	128.92699	166.26367	218.3485	37.336681	0.10854147	0.25308642	26.253902	9.8680553	5.0101776	20.411884	7.6012983	3.8339818	5.1718941	57.165447	29.734554	10.118013	1	1	1	0	15	27.133842	13.566921	5.6825762	5.6825762	215.45993	145.50839	0	2.6436999	18.01075	26.94446	66.545563	152.80502	4.4107962	35.653934	0	52.929554	37.736813	108.24829	10.20891	87.802406	18.01075	157.21582	2.7567475	8.2702427	90.666367	5.6876111	132.87523	194.2	0.84578878	420.92114	499.40839	3.4960001	15.24537	-259.67636	-2025.8552	-25.52656	-9.1153002	9.1153002	-1.80795	81.955559	23.347109	-49.163635	29.155903	0.26908869	-23.969114	1.0545589	10.424281	3.9717453	17.70462	78.319534	17.730782	-260.41422	-2001.6169	50.884529	-8.7922497	8.7922497	-2.2629399	2.5293522	7988.4604	4.3488326	13.761572	-236.85333	-1990.0325	-84.93644	-9.4563303	9.4563303	-1.93364	626.17346	331.33301	294.84042	366.98676	259.18668	1074.5129	955.28302	36.492577	119.22995	0.52913934	0.47086066	0.58607846	0.41392154	1.7159989	1.5255885	407.6586	1.166935	0.13407902	3.8095572	1.5782316	1.394938	361.96875
0	O=C(O)C1CCC(OC1(C)C)(C)C(O)CCC	179	9	0.44444445	0.80000001	5	2.8527007	7.8893585	496	28	0	41	53.514816	1.3052394	24	10	0.24390244	0	41	1	10	0.24390244	40	0	11.194052	9.4831276	6.3373604	5.2431822	0	244.33099	17	0	13	0	0	0	0	4	0	0	17	13.267585	9.5604782	7.7269979	5.2878404	0	0.52255934	5.0874629	86	2.7741387	1.6527869	-1.6527869	0.16061032	0.23533212	89.573105	9.1703148	0	0	20.648346	14.708499	0	82.34697	27.44899	0	0	0	13.566921	18.038837	0.75694329	0.51325119	0.11472061	0.2430567	0.48674881	0.12833607	208.53938	141.40172	31.605757	66.962601	134.10027	35.356846	1.652	-1.651	1.652	-1.651	0.16041163	0.23561478	0.75694329	0.51325119	0.11472061	0.2430567	0.48674881	0.12833607	208.53938	141.40172	31.605757	66.962601	134.10027	35.356846	0.16041163	0.23561478	15.058824	5.3254437	3.2632675	14.24354	5.0186582	3.0663195	4.2049093	42.09103	29.110968	6.5127249	4	0	0	3	12	2.503756	0	0	0	191.53484	14.708499	40.700764	2.1959	25.385227	7.7454643	41.330753	25.385227	4.4107962	0	0	0	75.473625	133.30406	6.4843602	34.862103	25.385227	29.796022	6.4686494	0	75.473625	7.7454643	133.30406	66.760002	0.70521331	275.50198	346.46396	2.411	4.5803847	-142.17482	-991.60822	-212.8638	-10.44125	10.44125	1.13885	50.375896	15.332964	-1.3000096	23.273664	0.000601222	-1.0953647	1.0087312	4.9514322	0.12224182	5.8085036	24.573673	4.3210073	-142.75694	-973.44067	-171.56287	-10.83419	10.83419	0.98904997	0.75819403	2115.6548	2.9426126	4.296639	-133.8645	-975.61481	-207.30682	-10.72802	10.72802	1.10299	447.9686	317.86029	130.10832	339.57129	108.39732	525.10516	214.80884	187.75195	310.29633	0.70955926	0.29044071	0.75802475	0.24197526	1.172192	0.47951764	286.46445	0.97010881	0.25319096	2.5177467	1.5655473	1.2668818	251.85938
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccccc1)c1ccc2ccccc2c1	179	13	0.46153846	0.85714287	7	3.4298244	9.751792	2704	56	27	49	75.422478	1.5392343	17	5	0.094339624	28	53	1	5	0.094339624	24	0	17.619905	14.314955	11.425925	8.3867512	0	439.491	32	0	26	0	0	0	1	4	0	1	36	22.131182	17.216969	15.55368	12.082483	0	0.36708876	6.1699252	176	1.377882	2.5586958	-2.5586958	0.13180229	0.18220904	28.926888	72.511559	0	0	8.458519	19.342672	4.1846013	16.671984	188.96672	0	0	0	13.566921	37.918884	0.78627098	0.65836728	0.1318294	0.21372901	0.34163275	0.081899621	307.07715	257.12451	51.485802	83.471596	133.42424	31.985792	2.5569999	-2.5580001	2.5569999	-2.5580001	0.13179508	0.18217358	0.78627098	0.65836728	0.1318294	0.21372901	0.34163275	0.081899621	307.07715	257.12451	51.485802	83.471596	133.42424	31.985792	0.13179508	0.18217358	23.728395	10.318048	4.8977294	16.82851	7.230186	3.4029346	3.8022892	64.303482	27.934519	12.518797	4	0	0	0	23	56.468704	0	0	0	285.94778	36.03175	0	5.5585999	0	73.455894	6.8792672	0	29.804539	12.835588	0	313.71445	0	0	12.12133	81.768028	19.596598	3.1014678	5.9423227	13.780325	299.93414	5.6876111	6.8792672	77.239998	0.77374333	390.54874	568.00616	5.6570001	7.449193	-227.22145	-1868.4957	64.852173	-9.2544098	9.2544098	-1.2468899	79.095398	9.8609295	-3.1257622	57.617008	0.069235712	-15.229607	-0.81973702	6.3939652	0.66822982	5.9739981	60.742771	9.3036919	-228.86394	-1844.645	159.64278	-9.2507	9.2507	-1.51299	1.9874152	7870.9648	4.231935	7.6267567	-210.72749	-1822.9386	54.090321	-9.3582897	9.3582897	-1.29	655.19702	345.82483	309.37219	563.83136	91.365639	884.27405	791.37408	36.452614	92.899963	0.52781808	0.47218195	0.86055243	0.13944758	1.3496307	1.2078414	426.13602	1.0806602	0.1125063	4.1996508	1.8938292	1.4086452	406.6875
0	Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1	179	14	0.5	1	7	3.5349877	9.7384949	2807	55	23	45	83.4104	1.8535645	13	6	0.125	23	48	2	6	0.125	23	0	18.538176	12.005553	11.413328	6.8034182	0	513.32397	32	1	22	0	0	0	2	6	0	1	35	22.880104	14.38854	15.28573	9.7491493	0	0.3597711	6.129283	172	1.5232658	2.7105622	-2.7105622	0.12441763	0.1720003	55.688904	59.47805	0	0	8.458519	26.042223	4.1846013	73.529427	97.787621	0	0	0	47.497971	37.918884	0.69774389	0.62528622	0.20803635	0.30225614	0.37471378	0.094219789	286.48401	256.73389	85.416855	124.1022	153.85229	38.685345	2.711	-2.7090001	2.711	-2.7090001	0.12430837	0.1720192	0.69774389	0.62528622	0.20803635	0.30225614	0.37471378	0.094219789	286.48401	256.73389	85.416855	124.1022	153.85229	38.685345	0.12430837	0.1720192	25.103674	10.726644	5.4820414	19.701948	8.3486443	4.2416883	5.1401424	60.350307	26.107691	12.17152	4	0	0	0	20	56.468704	0	0	0	268.20181	76.662346	0	5.1494002	0	80.541512	6.8792672	50.935009	29.804539	12.835588	0	241.0509	0	48.710842	11.87857	88.853638	19.596598	54.036476	5.9423227	14.446248	229.36139	5.6876111	52.833363	123.06	0.93522328	410.58618	548.87854	5.131	5.3001304	-254.58098	-1911.941	57.73114	-10.06043	10.06043	-1.68673	75.153305	13.57748	-5.8366537	50.495499	0.099153757	-17.970232	0.35244361	5.4550209	0.99829519	5.1737065	56.33215	6.4532609	-256.08917	-1887.6239	161.33205	-10.09737	10.09737	-1.7365	1.6322049	13172.23	5.0656347	5.6750793	-235.22267	-1865.7062	37.89959	-10.14675	10.14675	-1.6936899	692.69543	298.95346	393.74197	523.30164	169.39377	810.46283	1066.647	94.78849	256.18411	0.43157998	0.56842005	0.75545704	0.24454294	1.1700133	1.5398499	432.31812	1.297194	0.068279706	3.7910442	2.6729314	0.99061447	395.71875
0	s1c(N=Nc2ccccc2)c([nH0]c1C(=NNc1ccc(OC)cc1)C#N)C	179	17	0.47058824	0.8888889	9	3.7921002	9.1831217	2197	37	17	43	73.108986	1.700209	16	9	0.2	17	45	2	11	0.24444444	25	1	15.565213	11.196153	8.8344154	4.9820509	0	376.444	27	0	19	0	0	0	6	1	0	1	29	19.062267	13.112519	13.190203	7.1017551	0	0.40063059	5.8579812	134	1.3848764	1.8818122	-1.8818122	0.10951457	0.1848809	44.493366	90.393478	20.299505	15.318564	19.760618	0	0	92.2771	36.764713	0	49.880962	0	5.6825762	2.503756	0.92594373	0.4958179	0.021692852	0.074056245	0.5041821	0.052363396	349.4277	187.10912	8.1863317	27.946951	190.26553	19.760618	1.88	-1.8839999	1.88	-1.8839999	0.10957447	0.18471338	0.92594373	0.4958179	0.021692852	0.074056245	0.5041821	0.052363396	349.4277	187.10912	8.1863317	27.946951	190.26553	19.760618	0.10957447	0.18471338	21.702734	11.253463	6.5	15.310913	7.8236647	4.4698601	4.4365726	54.410686	25.647312	10.705865	5	0	0	1	13	51.688183	0	0	9.4210396	247.40346	55.111706	0	5.2153039	10.999887	37.430504	0	47.661102	3.6863215	85.372887	0	158.78867	0	76.290199	10.62357	0	108.83379	0	25.531496	24.331297	158.78867	2.7567475	99.987572	95.019997	0.7722438	377.37463	487.46783	4.2979999	3.9641173	-190.98474	-1306.4618	177.71263	-8.4892597	8.4892597	-1.4272799	76.499176	19.464699	0.30990344	45.538231	0.01346737	-2.226748	0.10983825	3.6252587	0.46002805	7.7476816	45.228325	3.0585856	-192.75749	-1308.7854	138.23672	-8.64715	8.64715	-1.54062	0.31719434	10249.653	5.2180037	3.0123515	-171.08684	-1269.9994	172.09964	-8.6801004	8.6801004	-1.64217	678.2381	420.33432	257.90378	625.34326	52.894836	790.22852	485.89072	162.43054	304.3378	0.61974448	0.38025552	0.92201144	0.077988595	1.1651196	0.7164014	398.99899	1.0485449	0.007364549	5.5182762	2.2572794	0.47356161	359.01562
0	O=C(Nc1ccc(cc1)C=CC(=O)c1ccccc1)C	179	13	0.46153846	0.85714287	7	3.4888813	8.2931805	977	25	12	35	49.434677	1.4124194	15	6	0.16666667	12	36	3	7	0.19444445	21	0	11.16735	9.850853	6.3009825	5.3927345	1	265.31198	20	0	17	0	0	0	1	2	0	0	21	14.372033	11.664926	9.6478672	7.6766701	0	0.48464775	5.3923173	96	1.6104997	1.4429467	-1.4429467	0.15394515	0.22617953	40.451927	46.919247	0	17.077532	12.949531	0	0	38.973251	98.03923	0	0	0	27.133842	0.13689101	0.85721368	0.5832234	0.096814089	0.14278634	0.4167766	0.045972254	241.46118	164.28322	27.270733	40.220264	117.39824	12.949531	1.442	-1.444	1.442	-1.444	0.15395284	0.22576177	0.85721368	0.5832234	0.096814089	0.14278634	0.4167766	0.045972254	241.46118	164.28322	27.270733	40.220264	117.39824	12.949531	0.15395284	0.22576177	16.371881	8.4444447	5.7315297	10.958455	5.5206714	3.6827228	3.0249016	42.625896	18.974106	8.0332346	2	0	0	1	14	27.133842	0	0	5.6825762	207.71896	28.107601	0	3.5411	0	28.957146	23.862217	0	30.233366	0	0	176.43184	17.643185	36.082764	8.0552197	47.724434	0	0	6.37115	20.767498	176.43184	28.589579	33.326015	46.169998	0.70052558	281.68146	378.73279	3.3559999	3.9649599	-140.03857	-856.25043	-0.47894001	-8.8775597	8.8775597	-0.76055002	70.393257	18.590395	-3.2153785	37.951263	0.034741588	-4.2790017	0.77909833	3.0310333	0.35424289	10.006726	41.166641	3.804075	-140.29413	-851.79913	1.6582	-8.8320704	8.8320704	-0.67458999	0.6943	5058.5854	4.3665266	3.820683	-129.81834	-839.27393	-10.4072	-8.8302698	8.8302698	-0.83587003	529.15863	294.41998	234.73868	442.22665	86.932007	424.55359	338.96265	59.681293	85.59095	0.55639261	0.44360736	0.83571655	0.16428344	0.80231816	0.64056903	302.1972	0.97805238	0.025598472	4.1607141	1.6382788	0.66569436	271.26562
0	Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1ccccc1)C#N	179	14	0.5	1	7	3.5287228	8.7236309	1349	31	17	34	57.433121	1.6892095	11	5	0.1388889	17	36	1	6	0.16666667	17	1	13.473782	9.2735023	8.0251856	4.7707257	0	338.82199	23	0	17	1	0	0	4	0	0	1	25	16.070704	11.242276	11.258351	6.932653	0	0.45137304	5.643856	116	1.425967	1.4340403	-1.4340403	0.12637933	0.17904155	11.219297	58.029022	20.299505	35.079182	0	0	0	51.228157	105.08743	0	31.038883	0	5.6825762	0	0.98211139	0.60767668	0.017888634	0.017888634	0.39232329	0	311.98148	193.03705	5.6825762	5.6825762	124.62701	0	1.433	-1.434	1.433	-1.434	0.12630844	0.17921896	0.98211139	0.60072428	0.017888634	0.017888634	0.39927572	0	311.98148	190.82851	5.6825762	5.6825762	126.83555	0	0.12630844	0.17921896	17.811199	8.909091	4.9886622	13.254134	6.5335236	3.6180477	3.7650518	46.734722	17.365276	9.5191116	3	0	0	1	15	32.846104	0	0	9.4210396	236.43137	28.774267	0	4.8295841	0	37.430504	0	47.661102	0.92957383	16.663008	0	184.04759	0	73.183083	9.5114698	0	64.507896	0	17.531321	30.087906	174.60468	2.7567475	70.426331	61.07	0.8068909	317.66406	419.91055	4.3790002	5.0644889	-161.32018	-1009.4002	166.39722	-8.5858898	8.5858898	-1.08491	63.193665	12.699803	1.3466449	42.926949	0.000269193	-3.8514802	0.52801257	3.2620654	0.50292838	3.776567	41.580303	4.610157	-162.05945	-1007.4089	144.15414	-8.8835802	8.8835802	-1.28464	0.78064686	8096.9668	4.8884974	3.6789665	-144.45506	-978.4704	165.19472	-8.8352404	8.8352404	-1.48367	585.72827	275.77515	304.61655	581.2912	4.4370804	395.18579	436.82013	28.841402	41.634346	0.47082439	0.52006465	0.99242467	0.007575322	0.67469132	0.74577266	340.24228	1.0722746	0.0000124	4.8829832	1.5797465	0.017219692	315.98438
0	[I-].O(C)c1cc2CC[N+](C)(C)C(CC(C)C)c2cc1OCc1ccccc1	179	12	1	0	0	3.3836739	9.1229992	1663	42	12	59	81.034012	1.3734579	32	11	0.18333334	12	60	0	11	0.18333334	48	0	19.323753	15.52458	9.606389	7.0323629	0	481.418	27	0	23	0	0	1	1	2	0	0	28	18.733841	16.819626	12.403015	8.7371836	0	0.39086518	5.8073549	136	0.000000122	2.5670202	-2.5670202	0.04571338	0.38955674	91.528069	159.92871	24.328386	0	0	0	0	28.926888	98.769875	0	0	0	0	63.095566	0.8647694	0.40891883	0.13523062	0.13523062	0.59108114	0	403.48193	190.79233	63.095566	63.095566	275.78516	0	2.569	-2.5650001	2.569	-2.5650001	0.045543011	0.38986355	0.8647694	0.40891883	0.13523062	0.13523062	0.59108114	0	403.48193	190.79233	63.095566	63.095566	275.78516	0	0.045543011	0.38986355	23.280613	10.15625	5.7577853	21.97611	9.5651245	5.413424	7.7853413	69.871376	41.454624	12.409579	0	1	1	0	21	0	58.088055	0	0	362.44238	21.924551	0	2.3597701	91.870857	0	0	18.439579	13.967521	120.04665	0	123.50229	22.850374	98.065147	10.69594	69.871078	21.999775	4.4107962	24.025549	0	182.16536	18.439579	167.83028	18.459999	0.82290256	466.57748	585.02429	6.4667401	10.713696	-198.50331	-1683.598	28.192419	-6.5921502	6.5921502	-0.31185001	115.12442	15.478129	20.760075	81.872849	0.10201682	-97.27433	1.0488929	10.324859	15.839923	6.2976766	61.112774	14.467033	-198.70055	-1670.6302	73.114471	-5.7486	5.7486	-0.58173001	9.8694439	10028.231	4.5640564	18.405333	-184.55968	-1655.7134	-20.765421	-4.2320199	4.2320199	-1.17133	717.86298	490.37286	227.49011	612.92566	104.93731	1259.7678	583.51215	262.88275	676.25574	0.68310094	0.31689906	0.85381985	0.14618014	1.7548863	0.81284612	481.22217	1.1187637	0.16795865	3.8019509	2.1377106	1.5581443	430.3125
0	S1C(=NN=Cc2ccccc2OC)N(N=C1C(=O)C)c1ccccc1[N+](=O)[O-]	179	12	0.5	1	6	3.489311	9.3376617	2125	43	12	43	80.057732	1.8618078	15	8	0.17777778	12	45	5	10	0.22222222	28	0	15.789958	10.696153	8.8759985	4.6933756	0	397.41501	28	0	18	0	0	0	5	4	0	1	30	20.095648	12.405413	13.507239	6.6185918	0	0.38983503	5.9068904	142	1.5995736	2.1528218	-2.1528218	0.13762502	0.16131213	71.004936	80.417099	6.6995511	17.134132	13.166624	6.6995511	0	44.270424	61.274521	9.4210396	18.842079	0	47.497971	2.503756	0.81561875	0.48507369	0.13195446	0.18438126	0.51492631	0.0524268	309.06378	183.80978	50.001724	69.867897	195.1219	19.866175	2.1530001	-2.151	2.1530001	-2.151	0.13748258	0.16132031	0.81561875	0.48507369	0.13195446	0.18438126	0.51492631	0.0524268	309.06378	183.80978	50.001724	69.867897	195.1219	19.866175	0.13748258	0.16132031	22.68	10.857822	5.7956104	16.158386	7.6306295	4.0335102	4.4035234	53.289894	26.108105	10.446033	4	0	0	0	14	41.83004	0	0	0	237.83153	88.593185	0	3.2212	14.001679	14.588213	41.076572	50.935009	3.185575	85.372887	0	141.14548	0	76.302483	10.93064	30.947832	60.988911	53.936798	8.4290028	5.513495	141.14548	7.5025969	118.14378	112.44	0.82918745	378.93167	479.28244	5.9130001	6.9937906	-217.41837	-1549.9901	115.02238	-8.4572802	8.4572802	-0.96328998	98.293953	27.545395	0.2619524	52.403889	0.2055352	-4.1903257	-0.46167743	5.5083671	0.40483069	13.092444	52.141937	7.2473545	-219.40904	-1550.0299	73.898216	-8.7167196	8.7167196	-0.98013997	1.4910852	7790.9277	4.4276414	7.2634082	-196.36925	-1507.4819	85.859741	-8.7382898	8.7382898	-1.14678	650.34949	389.08356	261.2659	533.52966	116.8198	837.69696	561.98297	127.81767	275.71396	0.59826845	0.40173155	0.82037383	0.17962618	1.288072	0.8641246	393.6066	1.1214533	0.025675014	4.225564	2.6010628	0.67708004	354.375
0	O=[N+]([O-])c1ccc(c(NC(=O)c2ccccc2)c1)C(=O)OCC	179	11	0.45454547	0.83333331	6	3.2346623	8.7770996	1214	34	12	37	61.837166	1.6712748	14	8	0.21052632	12	38	3	8	0.21052632	23	0	12.314364	9.3259087	6.8456268	4.8558245	0	314.297	23	0	16	0	0	0	2	5	0	0	24	16.819626	10.828063	11.024076	6.6565967	0	0.43892586	5.5849624	112	1.9862831	2.0400407	-2.0400407	0.14499661	0.15746638	39.514507	70.541275	0	8.6190128	0	34.357582	0	55.51239	36.764713	0	0	0	61.064888	2.6406472	0.68265903	0.50477368	0.20615678	0.31734094	0.49522635	0.11118418	210.9519	155.98264	63.705536	98.063118	153.03238	34.357582	2.0409999	-2.0380001	2.0409999	-2.0380001	0.14502695	0.15750736	0.68265903	0.50477368	0.20615678	0.31734094	0.49522635	0.11118418	210.9519	155.98264	63.705536	98.063118	153.03238	34.357582	0.14502695	0.15750736	19.326389	9.4746094	5.5	13.533203	6.5174561	3.7324219	3.834872	43.705101	21.052898	8.3239174	2	0	0	1	13	27.133842	0	0	5.6825762	186.37999	77.491936	0	3.0237999	0	38.100616	10.999887	71.861267	54.095581	0	0	141.14548	0	38.839512	8.3448095	65.809937	0	50.935009	6.37115	23.524246	141.14548	33.930508	33.326015	101.22	0.79615474	309.01501	394.76874	3.1110001	8.3832083	-184.44786	-1212.2406	-61.15028	-9.6005297	9.6005297	-1.4733	69.027069	11.032702	-5.0775428	47.799408	0.049808808	-7.3129411	2.3535519	3.912044	1.3182206	3.8795547	52.876949	7.7118783	-184.91336	-1196.4703	-49.07045	-10.00008	10.00008	-1.43794	1.5590838	4352.0991	3.721168	8.412797	-169.15613	-1189.2433	-75.798721	-9.4169102	9.4169102	-1.48941	526.09912	292.91467	233.18442	372.83438	153.26471	597.83887	475.22983	59.730267	122.60902	0.55676711	0.44323286	0.70867711	0.29132289	1.1363617	0.90330857	319.89307	1.125378	0.055388689	3.1817749	2.171468	0.74882442	279.28125
0	O=NN(CC(c1ccccc1)c1ccccc1)CC(c1ccccc1)c1ccccc1	179	12	0.5	1	6	3.4456146	9.6626053	2640	46	24	57	73.657364	1.2922344	26	9	0.15000001	24	60	1	9	0.15000001	35	0	17.418594	16.115919	10.628962	9.6139317	0	406.52899	31	0	28	0	0	0	2	1	0	0	34	21.304909	19.020451	15.347668	13.415816	0	0.36875206	6.0874629	156	1.4402901	1.7376915	-1.7376915	0.035707228	0.14877985	8.5307722	143.37764	0	0	0	0	0	8.8341589	245.09808	16.965525	0	0	0	0	1	0.64071381	0	0	0.35928616	0	422.80618	270.89777	0	0	151.90842	0	1.739	-1.735	1.739	-1.735	0.035652675	0.14927953	1	0.64071381	0	0	0.35928616	0	422.80618	270.89777	0	0	151.90842	0	0.035652675	0.14927953	24.134949	13.032024	6.9916768	16.780617	8.9420557	4.7510986	4.840426	69.618614	30.041382	12.825512	2	0	0	0	28	31.589249	0	0	0	370.02014	0	0	6.6339998	0	3.0017917	0	60.978024	12.7423	19.702038	8.8215923	352.86368	0	0	12.6822	0	22.703829	24.098869	21.563892	0	352.86368	36.879158	0	32.669998	0.67305964	422.80618	604.00146	6.8610001	2.635957	-202.65665	-1768.3921	122.11038	-9.3324299	9.3324299	0.2308	98.062202	6.3605142	1.9228525	74.9254	0.006384578	-0.80897546	0.33695483	10.924755	0.26159111	5.508194	73.002548	1.7846661	-202.9175	-1755.0272	133.67151	-9.1721897	9.1721897	0.01165	0.53445345	7843.2104	4.3923926	1.9057201	-187.83731	-1738.6219	135.76628	-9.4113903	9.4113903	0.043409999	717.61127	415.56607	302.0452	717.61127	0	722.66937	524.0484	113.52086	198.62096	0.57909632	0.42090365	1	0	1.0070485	0.73026782	465.31949	0.95692581	0.24673195	3.8083742	2.0309889	1.8917001	424.82812
0	O=C1C=C2CCC3C(CCC4(C)CCCC34O)C2(C)CC1	179.5	9	0.44444445	0.80000001	5	2.8677435	8.5200586	778	46	0	49	57.804222	1.179678	28	3	0.057692308	0	52	2	3	0.057692308	50	0	13.451474	12.596012	8.8535814	8.4258509	0	288.431	21	0	19	0	0	0	0	2	0	0	24	14.880469	12.880469	9.8904123	8.8130617	0	0.49641782	5.5849624	128	1.6753764	1.2385656	-1.2385656	0.16970809	0.31306419	119.60135	4.2653861	0	8.458519	10.324173	0	0	81.86541	39.703896	0	0	0	13.566921	7.7675405	0.88913226	0.50044537	0.074712738	0.11086773	0.49955466	0.036154989	253.89456	142.90376	21.334461	31.658634	142.64943	10.324173	1.2410001	-1.239	1.2410001	-1.239	0.16921838	0.31315577	0.88913226	0.50044537	0.074712738	0.11086773	0.49955466	0.036154989	253.89456	142.90376	21.334461	31.658634	142.64943	10.324173	0.16921838	0.31315577	14.583333	4.5124998	1.8	13.410684	4.1314082	1.6424295	2.6383338	53.714203	31.567797	8.2977448	2	0	0	1	18	13.566921	0	0	0	223.52747	8.458519	13.566921	4.0233002	25.385227	5.6876111	23.862217	0	8.8215923	3.185575	0	17.643185	169.81564	66.652031	8.2786798	23.862217	25.385227	8.8215923	3.185575	0	187.45883	5.6876111	66.652031	37.299999	0.67664641	285.55319	426.26547	3.323	3.9640183	-150.0596	-1237.3529	-102.45222	-9.9967604	9.9967604	0.01018	78.266861	18.823696	-1.4349788	41.300728	0.13818756	-3.6127763	0.2871438	9.5641489	0.041495834	8.1529541	42.735706	3.1743159	-150.4838	-1219.7706	-55.336941	-10.15898	10.15898	-0.23212001	0.47902763	3081.8025	3.268748	3.6010745	-141.87598	-1222.5199	-101.85438	-10.16259	10.16259	-0.087470002	487.52704	362.79993	124.72713	424.34952	63.177536	450.23468	154.53693	238.07278	295.69778	0.74416363	0.25583634	0.87041223	0.12958775	0.92350709	0.31698123	313.10983	0.96158689	0.213872	2.8604572	1.4559034	1.3228556	299.95312
0	o1[nH0]c2c(c([nH0][nH0]c2c2ccccc2)C)c1C	179.5	8	0.5	1	4	2.773068	7.8947301	478	27	15	28	43.691586	1.5604138	11	3	0.1	16	30	0	3	0.1	14	0	9.6366405	7.8867512	5.4182024	4.1606836	0	225.25099	17	0	13	0	0	0	3	1	0	0	19	11.828063	8.9996357	8.2708569	5.6378636	0	0.56150466	5.2479277	92	1.7389241	1.0459874	-1.0459874	0.13742697	0.34285462	27.800856	30.235022	21.857622	0	0	0	0	37.495354	72.159782	9.4210396	9.4210396	0	0	5.9023595	0.97245657	0.62717646	0.027543398	0.027543398	0.37282354	0	208.39072	134.39958	5.9023595	5.9023595	79.893501	0	1.045	-1.046	1.045	-1.046	0.13779904	0.34321225	0.97245657	0.62717646	0.027543398	0.027543398	0.37282354	0	208.39072	134.39958	5.9023595	5.9023595	79.893501	0	0.13779904	0.34321225	12.055402	4.9382715	2.1717451	7.9577813	3.1657786	1.3598742	1.4819161	34.316723	15.261277	6.5871477	3	0	0	0	9	29.727341	0	0	0	142.27646	34.459534	0	2.9016399	0	52.922611	0	0	8.2055683	9.7341213	0	98.875343	0	66.652031	6.4509001	9.7341213	52.922611	0	8.2055683	10.659424	88.215919	0	66.652031	51.810001	0.74277681	214.29308	303.25528	3.22153	3.5897346	-119.36272	-712.32526	119.5136	-8.8882303	8.8882303	-1.50284	55.817238	21.875456	-0.982355	29.068405	0.000169499	-2.6615756	-4.8723059	9.1441326	0.99226767	0.60137957	30.05076	3.1300769	-119.6144	-710.26935	72.27652	-8.9709101	8.9709101	-1.54035	0.43522453	2190.6833	3.1185768	3.9584055	-107.79948	-693.23041	104.42401	-9.0183496	9.0183496	-1.62445	428.22552	233.19949	195.02605	410.42386	17.801672	243.69347	203.99724	38.173447	39.696224	0.54457164	0.45542833	0.95842922	0.041570786	0.56907737	0.47637805	238.06854	1.0189471	0.009839468	3.3918407	1.5905068	0.33645055	221.0625
0	S1C2=NC(=O)c3ccccc3N2N=C1C(=O)c1ccc(OC)cc1	179.5	13	0.46153846	0.85714287	7	3.3941596	8.8590279	1355	41	12	35	62.474514	1.7849861	11	4	0.10526316	12	38	4	4	0.10526316	22	0	13.409933	9.6188021	7.9621172	4.3987174	0	337.35901	24	0	17	0	0	0	3	3	0	1	27	16.681435	11.275657	11.669035	6.2828231	0	0.44886449	5.7548876	132	1.3900007	1.8265266	-1.8265266	0.15425184	0.19047733	27.206198	64.285858	0	21.842237	8.458519	12.949531	0	93.290039	24.509808	0	15.103616	0	27.133842	2.503756	0.82829297	0.5467546	0.099694759	0.17170702	0.45324543	0.072012261	246.23776	162.54106	29.637598	51.045647	134.74234	21.408051	1.83	-1.825	1.83	-1.825	0.15409836	0.19068493	0.82829297	0.5467546	0.099694759	0.17170702	0.45324543	0.072012261	246.23776	162.54106	29.637598	51.045647	134.74234	21.408051	0.15409836	0.19068493	17.415638	7.3188691	3.3599999	12.251899	5.0631986	2.2964802	2.5847416	45.860722	21.437277	9.060833	4	0	0	0	12	42.237457	0	0	0	186.30408	60.912113	0	2.7265999	14.001679	12.76138	0	0	54.095581	68.832405	0	141.14548	0	40.219715	9.3037996	47.724434	44.448425	3.0017917	11.614578	2.7567475	141.14548	12.76138	67.603409	71.330002	0.82364213	297.28342	409.59415	4.5830002	6.7733784	-177.81386	-1165.0847	49.459358	-9.0986204	9.0986204	-1.1168	80.03952	27.680191	-0.55862683	45.843414	0.015582088	-4.0328398	0.3088612	3.7994368	0.15282515	2.3920319	46.402042	6.0264854	-179.64946	-1163.9814	2.9382501	-9.2317696	9.2317696	-0.98638999	0.4729231	5746.8345	4.1273203	5.7725458	-161.92061	-1133.0203	27.81406	-9.1698704	9.1698704	-1.26645	552.26349	285.11185	267.15161	447.10132	105.16213	521.7547	487.5517	17.960234	34.202984	0.51626056	0.48373944	0.80957979	0.19042023	0.94475687	0.88282448	319.43643	1.1505982	0.060664833	4.3872151	1.4268287	1.0805813	293.20312
0	O=COC1CCC2(C)C(CCC3C4CC=C(C#Cc5ccccc5)C4(C)CCC32)C1	179.5	17	0.47058824	0.8888889	9	3.6914089	9.4922094	2522	57	6	64	74.420326	1.1628176	34	6	0.088235296	6	68	2	7	0.10294118	59	1	18.401554	17.585058	11.912251	11.205144	0	402.578	30	0	28	0	0	0	0	2	0	0	34	20.769375	19.062267	14.542809	12.927453	0	0.38632196	6.0874629	170	1.2466812	1.6324899	-1.6324899	0.15275846	0.19252743	115.31712	34.76263	4.2653861	0	24.754864	0	0	94.120316	118.13196	0	0	0	13.566921	2.503756	0.89979565	0.5604077	0.039444704	0.10020433	0.4395923	0.060759619	366.59741	228.32295	16.070677	40.825539	179.09999	24.754864	1.6339999	-1.633	1.6339999	-1.633	0.15238678	0.19228414	0.89979565	0.5604077	0.039444704	0.10020433	0.4395923	0.060759619	366.59741	228.32295	16.070677	40.825539	179.09999	24.754864	0.15238678	0.19228414	21.82526	8.7412529	3.8655953	18.08737	7.1947074	3.1662633	4.3377776	73.554962	40.043037	12.108232	1	0	0	0	28	13.566921	0	0	0	361.77103	2.503756	0	6.1587081	0	0	63.533829	34.061146	20.82876	3.185575	0	105.85911	150.94725	66.652031	11.945	34.862103	0	17.643185	46.900948	0	256.80634	0	88.855103	26.299999	0.66556931	407.42294	604.86261	7.2880001	4.241457	-203.52875	-1803.5004	-34.675011	-8.8943796	8.8943796	-0.21515	92.966057	19.694231	-0.016324114	53.44632	0.012089749	-6.4132566	0.36649925	9.6585293	0.093954898	9.7883844	53.462646	4.2651973	-203.97479	-1781.6403	5.9456701	-8.8696899	8.8696899	-0.30978	0.7024985	11408.325	5.3233609	3.8581574	-192.03076	-1778.3428	-29.00762	-9.0376701	9.0376701	-0.29243001	702.68036	471.27512	231.40524	620.97986	81.7005	770.06354	377.88477	239.86989	392.1788	0.67068207	0.32931793	0.88373023	0.11626979	1.0958945	0.53777617	451.28568	0.94481081	0.075904138	4.7371888	1.5679864	1.3051291	426.09375
0	O=C1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1	179.5	10	0.5	1	5	2.9431849	8.50912	802	44	0	49	57.804222	1.179678	28	2	0.03846154	0	52	2	2	0.03846154	50	0	13.489859	12.673362	8.9999485	8.5917006	0	288.431	21	0	19	0	0	0	0	2	0	0	24	14.828063	12.828063	9.9491606	8.7944603	0	0.49641782	5.5849624	126	1.6242856	1.1216675	-1.1216675	0.12434267	0.26514149	145.53474	0	16.917038	0	0	0	0	52.207878	37.495354	0	0	0	27.133842	0	0.90284669	0.41833776	0.097153328	0.097153328	0.58166224	0	252.15501	116.83707	27.133842	27.133842	162.45178	0	1.12	-1.12	1.12	-1.12	0.12410714	0.26517856	0.90284669	0.41833776	0.097153328	0.097153328	0.58166224	0	252.15501	116.83707	27.133842	27.133842	162.45178	0	0.12410714	0.26517856	14.583333	4.7468772	1.9262782	13.329416	4.318254	1.7460001	2.740943	53.714203	32.525795	8.3123446	2	0	0	0	17	27.133842	0	0	0	209.92751	16.917038	0	4.1673002	0	11.375222	47.724434	0	17.643185	0	0	0	169.81564	66.652031	8.1740999	47.724434	0	17.643185	0	0	169.81564	11.375222	66.652031	34.139999	0.67894268	279.28885	424.82376	3.043	1.6734833	-150.07736	-1221.5514	-105.4316	-10.146	10.146	0.85390002	82.091942	22.307814	-0.82035398	38.788097	0.2422121	-5.7178946	0.22173889	7.9629173	0.039327629	12.569163	39.608452	1.5478688	-150.50516	-1203.312	-66.699966	-10.49507	10.49507	0.65316999	0.31109715	3364.9297	3.4156003	1.6181737	-141.89441	-1205.1749	-111.65412	-10.37988	10.37988	0.77626002	489.71924	367.80148	121.91776	421.53021	68.189034	411.93765	136.5479	245.88371	275.38977	0.75104558	0.2489544	0.8607589	0.13924108	0.84117109	0.27882892	315.3349	0.95620739	0.1835406	2.8505492	1.5410329	1.2212219	301.64062
0	O=C(C)c1c(O)c(cc(c1O)C(C)(C)C)C(C)(C)C	179.5	6	0.33333334	0.5	4	2.5589402	8.264699	612	33	6	43	54.535397	1.268265	24	12	0.27906978	6	43	1	12	0.27906978	36	0	12.880026	11.577351	6.4786882	5.8273501	0	264.36499	19	0	16	0	0	0	0	3	0	0	19	15.171208	12.171208	8.369915	6.6378636	0	0.48546076	5.2479277	100	3.1524122	1.4389061	-1.4389061	0.15105397	0.24932779	89.573105	23.390965	0	8.458519	20.648346	0	0	35.419662	112.48607	0	0	0	13.566921	15.535081	0.84408122	0.55474639	0.091206357	0.15591875	0.44525364	0.064712398	269.32831	177.00772	29.102001	49.750347	142.07094	20.648346	1.441	-1.438	1.441	-1.438	0.15058987	0.2496523	0.84408122	0.55474639	0.091206357	0.15591875	0.44525364	0.064712398	269.32831	177.00772	29.102001	49.750347	142.07094	20.648346	0.15058987	0.2496523	17.052631	5.4131112	3.5555556	14.211226	4.4623446	2.9062502	3.3376517	46.569031	27.194967	7.5905242	3	0	0	2	13	13.566921	0	0	0	228.29326	25.375559	27.133842	3.8954	50.770454	5.6876111	0	0	33.418941	0	0	17.643185	0	243.76897	7.7176099	23.862217	50.770454	0	20.043581	0	17.643185	5.6876111	233.2821	57.529999	0.67546022	319.07867	391.38498	4.1700001	4.178443	-144.88524	-1049.3817	-131.78935	-8.81884	8.81884	-0.26247999	80.626801	9.9918842	-3.8976903	53.683697	0.080885999	4.4329486	1.8543913	10.068361	4.218843	4.9475803	57.581387	3.1895037	-145.3735	-1033.8965	-103.70924	-9.0342598	9.0342598	-0.26718	0.84037513	2584.0745	3.1264431	4.0061898	-136.51929	-1032.8392	-143.31633	-8.8346205	8.8346205	-0.33298001	498.90488	350.73468	148.1702	447.80582	51.099064	505.40866	213.06874	202.56448	292.33994	0.70300913	0.29699087	0.89757752	0.10242245	1.0130361	0.42707288	308.06946	0.92973733	0.14779969	2.6824551	2.236053	1.0312625	284.34375
0	[I-].S(C)[C+](NC1CCCCC1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	179.5	10	1	0	0	3.198674	9.0316486	1422	40	6	62	84.935379	1.3699254	36	14	0.22580644	6	62	0	14	0.22580644	56	0	20.475006	15.767585	10.820597	8.2211971	0	489.50598	26	0	22	0	0	1	1	1	0	1	26	18.828062	16.413849	11.536042	9.0268402	0	0.39124358	5.7004399	130	0.000000157	2.110292	-2.110292	0.1567017	0.47386807	160.36205	36.749908	0	10.827553	10.324173	0	8.6756124	46.329514	138.59001	0.13689101	0	0	0	65.855591	0.82242304	0.52508384	0.13781609	0.17757696	0.47491616	0.039760873	392.99591	250.912	65.855591	84.855377	226.9393	18.999786	2.1170001	-2.1110001	2.1170001	-2.1110001	0.15635332	0.47370914	0.82242304	0.52508384	0.13781609	0.17757696	0.47491616	0.039760873	392.99591	250.912	65.855591	84.855377	226.9393	18.999786	0.15635332	0.47370914	24.038462	9.4674559	6.2608695	26.325157	10.406274	6.8997931	10.536415	72.876549	42.295452	12.560908	1	1	1	2	21	0	58.088055	8.6756124	5.6825762	351.58044	8.458519	13.566921	2.88609	113.26706	0	3.9819686	2.3471277	9.5567245	31.691174	0	35.286369	94.342026	237.41905	11.13765	69.871078	25.385227	20.357878	18.782122	0	129.6284	0	263.86679	32.259998	0.82727087	477.85129	591.71185	9.0810003	34.283127	-189.86331	-1625.3684	-12.48277	-4.87252	4.87252	-3.9240899	80.049927	8.9896421	7.2337966	58.78466	0.001651542	-112.88112	1.1917	9.7432232	0.18774116	1.3390553	51.550861	69.299576	-191.51514	-1618.7987	32.83886	-2.4410601	2.4410601	-2.4358201	15.563292	33359.973	8.2553186	74.335823	-177.37961	-1600.0143	-59.307232	-4.84027	4.84027	-3.72791	812.56812	522.15503	290.41309	642.56995	169.99814	1105.4021	613.06201	231.74191	492.34012	0.64259845	0.35740155	0.79078907	0.20921095	1.3603809	0.75447464	497.95514	1.2200952	0.22369476	3.762532	2.2968879	1.7795414	401.20312
0	O=C1N(N=C(C1=CC1C(=O)N(N=C1C(=O)OCC)c1ccccc1)C(=O)OCC)c1ccccc1	179.5	14	0.5	1	7	3.5534377	10.016388	3554	58	12	57	94.761055	1.6624746	22	11	0.18333334	12	60	7	12	0.2	41	0	19.080761	14.842417	10.978676	7.4349394	0	474.47299	35	0	25	0	0	0	4	6	0	0	38	24.949018	16.965891	16.955927	9.8637037	0	0.33549348	6.2479277	182	1.5448371	3.0243998	-3.0243998	0.1040672	0.10274496	25.592316	113.7564	6.6995511	6.6995511	0	25.899061	29.416998	86.514969	85.784325	0	18.842079	0	54.267685	5.0075121	0.75006294	0.54618812	0.1292862	0.24993706	0.45381188	0.12065086	343.88919	250.41658	59.275196	114.59126	208.06389	55.316059	3.0250001	-3.026	3.0250001	-3.026	0.10413224	0.10277594	0.75006294	0.54618812	0.1292862	0.24993706	0.45381188	0.12065086	343.88919	250.41658	59.275196	114.59126	208.06389	55.316059	0.10413224	0.10277594	28.01939	13.181203	6.3579254	20.056784	9.3355436	4.46837	5.3497424	67.881447	35.674553	12.69663	6	0	0	0	17	73.109764	0	0	0	281.24435	87.12178	0	2.4607999	6.0035834	31.52199	117.44864	41.852516	4.4107962	36.511589	0	194.07503	0	72.165527	12.7565	117.44864	33.326015	10.41438	3.185575	5.513495	194.07503	73.374504	66.652031	117.94	0.78185838	458.48047	606.85284	3.2690001	1.98397	-270.95801	-2280.3135	-24.210791	-9.02495	9.02495	-1.5562201	96.468246	42.355267	-0.43667844	49.577797	0.064219058	-2.8168304	-0.66191846	5.6958308	0.6726318	-0.56294864	50.014473	1.9215968	-271.69766	-2264.0403	-81.231171	-8.9687204	8.9687204	-1.55547	0.38325879	9816.1426	4.5484629	1.8476679	-247.52696	-2239.1514	-73.595909	-9.0501099	9.0501099	-1.67871	751.87408	427.90891	323.96518	627.11859	124.75552	1294.4244	980.31866	103.94372	314.1058	0.56912309	0.43087691	0.8340739	0.16592607	1.7215973	1.3038335	484.4422	1.0972456	0.1644565	4.2005615	2.2896821	1.7034637	432.42188
0	Brc1cc(Br)c(NN=C(C#N)c2sc3ccccc3[nH0]2)c(Br)c1	179.5	12	0.5	1	6	3.3667099	8.7437592	1259	35	15	30	56.196987	1.8732328	7	4	0.125	16	32	1	5	0.15625	14	1	16.922371	7.9641018	9.520771	3.9820509	0	515.02698	23	3	15	0	0	0	4	0	0	1	25	16.396976	9.5685492	11.079719	5.6910715	0	0.45137304	5.643856	120	1.5199481	1.2892444	-1.2892444	0.14571808	0.19914286	6.7566237	47.66703	20.299505	35.079182	0	0	0	128.19901	80.389565	0	31.038883	0	5.6825762	0	0.98399782	0.69079548	0.016002191	0.016002191	0.30920449	0	349.42981	245.31003	5.6825762	5.6825762	109.80235	0	1.289	-1.291	1.289	-1.291	0.1458495	0.19907048	0.98399782	0.69079548	0.016002191	0.016002191	0.30920449	0	349.42981	245.31003	5.6825762	5.6825762	109.80235	0	0.1458495	0.19907048	17.811199	7.9200001	4.1587901	17.926907	7.9738698	4.1880369	6.2150788	47.517551	16.44245	10.282996	3	0	0	1	15	32.846104	0	0	9.4210396	276.72687	28.774267	0	6.1434841	0	37.430504	0	47.661102	0.92957383	16.663008	0	117.91434	0	171.89671	10.71067	0	64.507896	0	17.531321	32.700218	105.85911	2.7567475	169.13997	61.07	1.1497148	355.11237	447.96063	5.9770002	5.4048481	-177.58055	-1079.0093	187.53818	-9.0411901	9.0411901	-1.43633	67.172478	17.402191	3.0622191	40.435661	0.028515175	-4.0443387	-0.43397608	4.1421924	0.47739932	5.5978951	37.37344	5.0299268	-178.36826	-1081.255	157.35312	-9.2860298	9.2860298	-1.50615	0.98277688	9418.0664	4.2762775	5.5536695	-163.7469	-1054.209	191.80463	-9.0861998	9.0861998	-1.65704	601.8714	200.03252	401.8389	591.33258	10.53884	257.84192	518.77405	201.8064	260.93213	0.33235091	0.66764909	0.98248988	0.01751012	0.42840031	0.86193496	360.56143	1.5260059	0.009571376	4.0930352	1.8039993	0.4004356	337.5
0	Clc1ccc(C=C2N=C(OC2=O)c2ccccc2)c(Cl)c1	179.5	12	0.5	1	6	3.3018055	8.4712658	980	30	12	30	50.677391	1.6892464	9	2	0.0625	12	32	3	3	0.09375	17	0	12.22765	8.6961527	6.9195471	4.7260675	0	318.159	21	0	16	2	0	0	1	2	0	0	23	14.819627	10.405413	10.13103	6.7659864	0	0.48250595	5.523562	110	1.5219156	1.3238413	-1.3238413	0.24067304	0.19419037	11.248033	38.388474	6.6995511	12.949531	0	0	14.708499	38.973251	132.69331	0	0	5.6825762	16.070677	0	0.8685655	0.69722468	0.078414425	0.13143447	0.30277532	0.053020049	240.95216	193.41982	21.753254	36.461754	83.994087	14.708499	1.324	-1.324	1.324	-1.324	0.24093656	0.19410875	0.8685655	0.69722468	0.078414425	0.13143447	0.30277532	0.053020049	240.95216	193.41982	21.753254	36.461754	83.994087	14.708499	0.24093656	0.19410875	15.879017	7.0507812	3.8548484	12.599468	5.5251703	2.9918849	3.3149621	41.225136	14.872863	8.3380232	2	0	0	0	15	19.249496	0	0	0	214.89691	36.861336	0	4.3905001	0	12.560065	34.862103	0	6.37115	19.542276	0	148.14668	17.643185	78.297287	8.4189997	34.862103	16.78553	0	9.1278973	7.0012131	141.14548	30.203249	78.297287	38.66	0.84849924	277.41391	374.96674	5.165	2.9390612	-163.26912	-953.75293	23.5084	-9.5037804	9.5037804	-1.2323101	57.663025	13.590623	0.17074724	35.217598	0.001832717	-1.8992958	-0.10107947	2.8371625	0.071729392	6.11689	35.046852	3.3993289	-161.80998	-947.61041	-5.80514	-9.4158096	9.4158096	-1.26803	0.55331129	5487.2983	4.1529546	2.2718403	-148.10094	-932.90814	4.81917	-9.4636803	9.4636803	-1.28017	531.78851	222.50876	309.27975	472.42715	59.361385	294.60159	409.48639	86.770996	114.8848	0.41841587	0.5815841	0.88837409	0.11162592	0.55398262	0.77001739	302.90021	1.149626	0.053828329	4.1049886	1.1735613	0.95239562	276.75
0	Brc1ccc(cc1)c1oc(cc1)C=C1N=C(OC1=O)c1ccccc1	179.5	15	0.46666667	0.875	8	3.6219461	8.9567041	1683	35	17	37	58.536774	1.582075	12	3	0.075000003	17	40	3	4	0.1	20	0	14.564123	10.928204	8.4198999	5.9700847	0	394.224	25	1	20	0	0	0	1	3	0	0	28	17.225405	13.104083	12.186673	8.5824833	0	0.43513325	5.8073549	134	1.2409991	1.7431371	-1.7431371	0.18283877	0.26123101	18.924191	51.184631	23.61659	12.949531	0	0	14.708499	49.019615	129.40918	0	0	5.6825762	16.070677	2.503756	0.87976176	0.62543982	0.074851312	0.12023821	0.37456021	0.045386903	285.10373	202.68581	24.25701	38.965508	121.38345	14.708499	1.744	-1.743	1.744	-1.743	0.18291284	0.26104417	0.87976176	0.62543982	0.074851312	0.12023821	0.37456021	0.045386903	285.10373	202.68581	24.25701	38.965508	121.38345	14.708499	0.18291284	0.26104417	18.367348	8.3471403	4.4659748	13.577457	6.0865912	3.2232168	3.3056173	49.757515	20.518484	9.9146767	2	0	0	0	16	19.249496	0	0	0	239.99608	56.282131	0	5.1269002	0	12.560065	34.862103	0	8.6343956	29.049623	0	205.76453	17.643185	45.954094	9.9616003	44.36945	16.78553	0	11.391144	11.689501	194.07503	30.203249	45.954094	51.799999	0.8669579	324.06924	454.72104	5.2979999	2.0898631	-183.99947	-1167.9601	48.003799	-8.6454096	8.6454096	-1.55392	59.795673	17.262959	-2.1284473	36.172745	0.036057834	-2.5433884	-0.5100345	3.3350554	0.17613053	3.4988923	38.301189	2.3739765	-184.06854	-1164.3649	3.1242599	-8.6554098	8.6554098	-1.42466	0.44093162	12571.232	5.6469951	1.8424315	-171.19276	-1146.6215	22.530319	-8.7689199	8.7689199	-1.53889	613.30164	294.7027	318.59894	549.89825	63.403351	513.96149	555.31793	23.896246	41.356453	0.48051837	0.51948166	0.89661962	0.10338037	0.83802402	0.90545648	358.91037	1.2088704	0.013084117	5.1447711	1.5061638	0.58848888	326.10938
0	Clc1cc2c(cc1Cl)C(O)OC2=O	179.5	6	0.33333334	0.5	4	2.3612239	7.1222939	220	20	6	17	30.731981	1.8077636	4	1	0.055555556	6	18	1	1	0.055555556	11	0	7.7635479	4.2320509	4.2294188	2.1933756	0	219.02299	13	0	8	2	0	0	0	3	0	0	14	9.5854216	4.878315	6.0922241	2.9663265	0	0.64772749	4.8073549	70	2.1249423	1.1248603	-1.1248603	0.26382217	0.32262763	2.2085397	24.044191	0	11.154908	10.324173	14.708499	0	24.509808	59.163895	0	0	0	16.070677	7.7675405	0.71244335	0.63260084	0.14026423	0.28755662	0.36739919	0.14729241	121.08134	107.51192	23.838217	48.870888	62.440311	25.032671	1.126	-1.125	1.126	-1.125	0.26376554	0.32266667	0.71244335	0.63260084	0.14026423	0.28755662	0.36739919	0.14729241	121.08134	107.51192	23.838217	48.870888	62.440311	25.032671	0.26376554	0.32266667	9.5510206	3.2925169	1.5306122	9.1649342	3.1478162	1.4588022	2.2191947	23.513172	8.0868282	4.7710166	2	0	0	1	9	13.566921	0	0	0	118.94595	17.212255	13.566921	2.3027999	25.385227	7.7454643	10.999887	0	30.233366	0	0	42.287582	8.5265026	78.297287	4.7628298	34.862103	25.385227	0	14.897653	7.0012131	35.286369	7.7454643	78.297287	46.529999	1.0134956	169.95222	216.10652	2.425	2.9420297	-120.89351	-534.72516	-103.47755	-10.1537	10.1537	-1.2356	24.493164	10.602019	-2.0746751	13.774795	0.002057629	-4.0637431	0.092182092	1.5386748	0.18448809	-1.5165641	15.849469	3.0771694	-119.46257	-530.37054	-111.28194	-10.4307	10.4307	-1.47221	0.51745671	1670.2961	2.7615435	3.319984	-109.43989	-521.57184	-106.49763	-9.7189102	9.7189102	-1.11922	354.78445	131.01317	223.77127	234.88298	119.90147	147.52083	251.74269	92.758102	104.22186	0.36927542	0.63072461	0.66204417	0.33795583	0.41580412	0.70956516	188.69254	1.307722	0.039629512	2.0517039	1.5400316	0.40843606	167.48438
0	BrC(=CN(O)c1ccccc1)c1ccccc1	179.5	10	0.5	1	5	3.0831301	7.8566885	560	22	12	29	44.558929	1.5365149	12	4	0.13333334	12	30	1	5	0.16666667	17	0	10.709241	7.850853	6.0238285	4.3600426	1	290.16	17	1	14	0	0	0	1	1	0	0	18	12.087576	9.5102253	8.2708569	6.3745747	0	0.54234898	5.1699252	82	1.7486464	1.0524889	-1.0524889	0.22559172	0.28819576	25.697674	46.919247	0	0	10.324173	0	0	70.343193	98.03923	0	0	0	0	11.166143	0.91812891	0.68402147	0.042539366	0.081871092	0.3159785	0.03933173	240.99934	179.54857	11.166143	21.490316	82.941093	10.324173	1.051	-1.053	1.051	-1.053	0.22549953	0.28774929	0.91812891	0.68402147	0.042539366	0.081871092	0.3159785	0.03933173	240.99934	179.54857	11.166143	21.490316	82.941093	10.324173	0.22549953	0.28774929	13.432098	6.8052931	4	11.023027	5.5105262	3.2045646	3.5730991	37.593517	15.068484	7.3561344	1	0	0	1	14	0	0	0	0	226.47005	6.6995511	16.965525	4.2757001	5.7386465	0	25.604103	0	3.185575	0	0	196.70131	0	48.710842	7.4895802	0	0	31.342749	3.185575	5.811852	193.64619	0	45.954094	23.469999	0.85070193	262.48965	341.08304	3.6819999	1.7292695	-122.94471	-705.98743	76.558868	-8.7366104	8.7366104	-0.02617	56.106522	3.3555267	0.7911132	38.367397	0.02803573	-1.7469288	0.39340675	3.7723665	0.13208051	10.189788	37.576283	1.7967317	-122.86865	-703.35107	70.885262	-8.77703	8.77703	-0.13744	0.47509205	3323.5925	3.3844266	1.4898809	-114.91174	-693.09454	72.864182	-8.6936197	8.6936197	-0.41453001	484.99078	231.14027	253.85051	455.76938	29.221415	242.92842	267.3046	22.710236	24.37616	0.47658694	0.52341306	0.93974853	0.060251486	0.50089288	0.55115396	275.19559	1.15789	0.056076363	3.5122561	1.5165588	0.83171803	250.59375
0	[Br-].BrCC=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	179.5	9	1	0	0	2.9661863	8.9414749	1196	39	18	46	61.73769	1.3421236	21	6	0.12765957	18	47	1	7	0.14893617	28	0	17.998732	12.729168	11.231755	6.8818808	1	476.19199	25	2	22	0	0	0	0	0	1	0	26	16.66708	15.16708	11.876175	9.9494896	0	0.41335541	5.7004399	120	0.000000105	1.7846221	-1.7846221	0.063877605	0.56034273	17.275753	102.45132	0	0	0	0	0	85.784325	166.17389	0	0	0	0	55.41769	0.87024748	0.71967632	0.12975253	0.12975253	0.28032365	0	371.6853	307.37592	55.41769	55.41769	119.72707	0	1.7869999	-1.786	1.7869999	-1.786	0.063794069	0.55991042	0.87024748	0.71967632	0.12975253	0.12975253	0.28032365	0	371.6853	307.37592	55.41769	55.41769	119.72707	0	0.063794069	0.55991042	21.301775	10.982699	5.0416665	20.022392	10.295393	4.7166696	8.2455359	62.452652	31.727346	12.187302	0	1	1	0	23	0	55.41769	0	0	356.73758	0	0	1.9356	60.025063	0	0	34.777176	0	0	0	299.93414	0	55.576614	11.2949	58.95583	0	0	0	1.0692306	299.93414	34.777176	55.576614	0	0.86277276	427.10297	551.93213	7.0209999	7.792459	-170.8255	-1374.4619	70.76178	-7.15168	7.15168	-0.73127002	54.637169	3.8985384	8.166131	49.382866	0.017970787	-96.804596	0.24559842	4.3976927	14.135333	-3.3054974	41.216736	15.996421	-171.63228	-1330.8802	126.68466	-6.5672498	6.5672498	-1.81494	11.162346	13352.303	5.2952571	13.042	-162.89005	-1325.5652	100.63238	-8.09093	8.09093	-1.01807	759.18854	335.07306	424.11551	605.25055	153.93803	598.77557	757.47028	89.04245	158.69473	0.44135684	0.55864316	0.79723346	0.20276654	0.78870463	0.99773669	454.78564	1.1906661	0.39084327	2.9010699	2.4159443	1.8136752	399.9375
0	s1cccc1[S+2]([O-])([O-])NC(=O)Nc1[nH0]c(O)c(CC)c([nH0]1)C	179.5	12	0.5	1	6	3.3586454	8.6071835	1135	32	11	36	71.794785	1.9942995	14	9	0.24324325	11	37	1	9	0.24324325	25	0	13.455033	7.4391575	8.6323843	3.0160019	0	342.39999	22	0	12	0	0	0	4	4	0	2	23	16.328062	8.2925291	10.330536	3.7676203	0	0.4530769	5.523562	112	1.8316673	2.2353356	-2.2353356	0.14459784	0.19089666	50.643379	77.797417	10.324173	0	26.059555	25.92128	10.105608	36.357082	33.532104	14.230966	0	0	0	32.836506	0.70131987	0.36801034	0.10332181	0.29868013	0.63198966	0.19535831	222.88512	116.95666	32.836506	94.922951	200.85141	62.086445	2.234	-2.237	2.234	-2.237	0.1445837	0.19088064	0.70131987	0.36801034	0.10332181	0.29868013	0.63198966	0.19535831	222.88512	116.95666	32.836506	94.922951	200.85141	62.086445	0.1445837	0.19088064	18.340265	7.7134986	4.75	16.280846	6.8064747	4.173296	5.0370531	43.863102	28.978897	8.3988361	6	0	0	3	9	56.948597	0	0	13.757783	152.15675	62.876808	13.566921	1.62489	41.790222	104.58345	6.6407428	0	5.9423227	18.868406	0	51.102379	0	128.50563	8.1471004	72.033905	58.956287	16.404997	10.756924	19.909843	69.970787	4.8299561	104.57046	121.28	0.89221799	317.80807	383.76273	1.0319999	9.126956	-183.24388	-1163.786	-60.737942	-9.4167604	9.4167604	-1.0968	21.427973	9.8571405	-11.89726	9.8698349	0.00319256	-68.476868	0.1926474	1.8133113	6.0947056	-0.30815291	21.767094	8.1216278	-186.49945	-1160.7118	44.190151	-9.5152903	9.5152903	-1.97311	6.74227	6535.498	4.3689036	7.2391825	-166.20798	-1121.4443	-94.356812	-9.1351204	9.1351204	-1.29061	565.15576	390.67932	174.47641	432.71072	132.44502	872.77759	390.30374	216.20291	482.47388	0.69127727	0.3087227	0.76564866	0.23435137	1.5443134	0.69061267	328.79532	1.2186408	0.023189202	4.7794847	1.4830841	0.72781998	280.96875
0	[S+2]([O-])([O-])(OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC21C)c1ccc(C)cc1	179.5	16	0.5	1	8	3.6225393	9.6029263	2624	62	6	67	90.099243	1.3447648	36	6	0.084507041	6	71	1	6	0.084507041	64	0	19.917852	17.060114	13.558637	11.006437	0	444.63599	31	0	26	0	0	0	0	4	0	1	35	22.018297	17.81119	14.632631	12.004804	0	0.37643659	6.129283	182	1.2998765	1.8299198	-1.8299198	0.16253857	0.16252109	183.30972	17.061544	19.971302	0	0	4.1846013	0	106.37522	37.495354	0	0	32.016521	18.512018	0	0.86939675	0.46404135	0.1206144	0.13060327	0.53595865	0.009988872	364.21313	194.39911	50.528542	54.713142	224.52716	4.1846013	1.834	-1.826	1.834	-1.826	0.16194111	0.1626506	0.86939675	0.46404135	0.1206144	0.13060327	0.53595865	0.009988872	364.21313	194.39911	50.528542	54.713142	224.52716	4.1846013	0.16194111	0.1626506	22.775511	8.0452805	3.7686269	21.493565	7.5773048	3.5442421	5.2536545	75.872551	48.705452	12.317411	4	0	0	0	25	50.528542	0	0	0	317.4216	19.971302	0	5.6807199	0	53.859299	47.459427	0	20.82876	1.5507339	0	70.572739	169.81564	99.978043	11.99718	80.579315	0	19.193918	9.6542244	0	240.38838	5.6876111	108.5612	60.439999	0.7263571	418.92627	612.1452	5.6020002	5.6305108	-229.87822	-2098.1179	-145.35275	-8.6473703	8.6473703	-0.98289001	436.73126	230.24942	-5.0952687	109.69806	0.36330751	-7.119431	1.0543106	75.951469	0.54445946	20.054579	114.66535	5.8644848	-231.76627	-2044.4338	38.58292	-9.2686501	9.2686501	-1.9338599	1.5034789	10946.844	4.961833	4.673398	-216.69662	-2062.2341	-146.30505	-8.6956301	8.6956301	-0.79808003	699.99481	497.67288	202.32195	606.27765	93.717186	912.73206	369.43985	295.35095	543.29224	0.71096653	0.28903347	0.8661173	0.13388269	1.3039126	0.52777511	460.74017	1.00664	0.093141496	4.6927366	1.6641191	1.4321806	441.70312
0	O=[N+]([O-])c1ccc(cc1)C(=O)ON(C=C1C(=O)C2(C)CCC1C2(C)C)c1ccccc1	179.8	13	0.46153846	0.85714287	7	3.549643	9.6350412	2683	55	12	55	84.286942	1.5324899	24	9	0.15517241	12	58	4	10	0.1724138	42	0	17.700735	14.765066	10.225386	8.3598776	1	420.465	31	0	24	0	0	0	2	5	0	0	34	22.38854	16.526733	14.647702	10.44689	0	0.36875206	6.0874629	172	1.4356802	2.0229735	-2.0229735	0.15381852	0.14421627	112.08776	46.681892	0	8.458519	0	6.6995511	14.708499	66.422241	93.007744	0	0	5.9023595	61.064888	0	0.78706461	0.54549152	0.16135386	0.21293536	0.45450848	0.051581506	326.65817	226.39723	66.967247	88.375298	188.63622	21.408051	2.0280001	-2.0220001	2.0280001	-2.0220001	0.15335305	0.14441147	0.78706461	0.54549152	0.16135386	0.21293536	0.45450848	0.051581506	326.65817	226.39723	66.967247	88.375298	188.63622	21.408051	0.15335305	0.14441147	24.134949	9.3306217	4.4135861	18.126797	6.9363031	3.2564175	4.055902	64.453033	31.984968	11.507135	2	0	0	0	21	27.133842	0	0	0	293.07196	76.399529	0	5.0823002	5.7386465	20.518692	35.080978	50.935009	31.458588	3.185575	0	176.00302	37.736813	105.49154	11.51349	66.028816	0	61.08445	6.37115	5.513495	213.73982	13.433075	99.978043	92.43	0.75488251	415.03345	556.99396	4.132	6.4244695	-234.69185	-1915.524	24.3736	-8.98944	8.98944	-1.71875	355.23489	208.09894	-0.89522445	93.80825	0.62326556	-5.6095819	1.9602814	37.425621	0.39015475	13.797043	94.607773	8.1509295	-235.13974	-1878.6219	105.19916	-6.8385401	6.8385401	-2.94805	1.5252532	8908.3789	4.6029305	7.3046498	-216.84413	-1859.4385	-12.78475	-9.2177496	9.2177496	-1.6052099	670.21686	395.8266	274.39026	538.06354	132.15331	802.73633	554.81708	121.43634	247.91924	0.59059483	0.4094052	0.80282009	0.19717991	1.1977262	0.82781726	429.4679	1.0659441	0.12589189	3.9444387	2.1500657	1.399536	394.45312
0	ClC=CSc1ccc2C(=O)c3ccccc3C(=O)c2c1N	180	11	0.45454547	0.83333331	6	3.0715256	8.501482	862	39	12	31	54.360806	1.7535744	10	3	0.090909094	12	33	3	4	0.12121212	18	0	12.371287	8.6188021	7.4924235	4.8213673	0	315.78	21	0	16	1	0	0	1	2	0	1	23	14.982763	10.275657	10.147066	6.7996597	0	0.48250595	5.523562	112	1.7716948	1.3902788	-1.3902788	0.14100005	0.21634047	32.075882	36.331627	17.238026	16.917038	0	0	0	38.740772	98.362183	0	0	0	27.133842	6.6511192	0.87644947	0.62493181	0.12355056	0.12355056	0.37506816	0	239.66553	170.88791	33.784962	33.784962	102.56258	0	1.39	-1.391	1.39	-1.391	0.1410072	0.21639109	0.87644947	0.62493181	0.12355056	0.12355056	0.37506816	0	239.66553	170.88791	33.784962	33.784962	102.56258	0	0.1410072	0.21639109	15.879017	6.6299357	2.8125	12.688313	5.2340832	2.1998119	3.1624613	42.611931	14.88807	8.561821	2	0	0	1	15	27.133842	0	0	17.742489	193.11655	23.61659	0	3.6183	32.897186	11.375222	0	0	60.466732	1.5507339	0	139.82567	0	74.124931	8.5012398	47.724434	0	1.5507339	12.7423	2.7567475	172.72285	11.375222	71.368187	60.16	0.83732271	273.4505	377.13055	3.2379999	1.8110321	-156.1429	-966.95721	3.8262601	-8.61689	8.61689	-1.55286	73.263344	9.5551214	-0.55068421	48.472214	0.002775099	-1.1747589	1.5603379	3.5228708	0.82519543	10.150025	49.0229	2.3630672	-156.97255	-959.02698	-0.34559	-9.3744802	9.3744802	-1.40336	0.22910246	4912.0459	3.9440181	1.8689171	-143.11986	-944.13123	6.6753502	-8.8827696	8.8827696	-1.61306	506.21469	240.08896	266.12573	455.64761	50.567085	333.72363	370.18091	26.036789	36.45726	0.47428286	0.52571714	0.90010744	0.099892572	0.65925318	0.73127252	296.33701	1.1732218	0.041268673	3.5756042	1.6412166	0.72637296	269.15625
0	O=C1NC(C)=C(C(=O)OCC)C(N1)c1ccccc1	180	9	0.44444445	0.80000001	5	2.8830462	8.2363415	666	29	6	35	55.467049	1.5847728	16	6	0.16666667	6	36	3	6	0.16666667	27	0	10.895953	8.6712084	6.1348634	4.1951408	0	260.293	19	0	14	0	0	0	2	3	0	0	20	13.828063	9.7067423	9.130229	5.4342871	0	0.5023343	5.321928	94	2.0955958	1.8394763	-1.8394763	0.17450577	0.1777667	32.291866	54.428883	0	17.238026	0	14.708499	17.440542	39.703896	61.274521	0	0	13.566921	13.566921	2.7775381	0.76756191	0.49022833	0.11202864	0.23243812	0.50977165	0.12040947	204.93719	130.8898	29.911381	62.060421	136.10782	32.14904	1.84	-1.8380001	1.84	-1.8380001	0.17445652	0.17791077	0.76756191	0.49022833	0.11202864	0.23243812	0.50977165	0.12040947	204.93719	130.8898	29.911381	62.060421	136.10782	32.14904	0.17445652	0.17791077	15.39	7.1358023	3.7616327	11.615993	5.2946615	2.7539504	3.2369869	39.914688	22.643312	7.2060528	2	0	0	2	11	27.133842	0	0	11.365152	171.03447	41.352348	0	1.9730999	36.0215	12.57542	34.862103	20.926258	3.185575	5.9423227	0	88.215919	3.9819686	90.514244	7.0294399	58.724319	0	36.0215	13.109866	0	88.215919	33.501678	66.652031	67.43	0.74348426	266.99762	350.09888	1.724	2.2956986	-146.90884	-960.23468	-80.236259	-9.26863	9.26863	-0.12556	37.981674	7.5246964	-6.3139954	26.062233	0.00375971	-3.7147336	0.33630344	2.6573648	0.72494245	1.3973157	32.376228	2.281661	-147.32103	-952.64789	-83.54174	-9.4872303	9.4872303	-0.21414	0.51050133	2437.4202	3.0600884	2.3167982	-134.90785	-940.10883	-90.852547	-9.0913801	9.0913801	-0.24871001	485.01733	312.21866	172.79866	406.54736	78.469971	574.48236	317.60394	139.42001	256.87842	0.64372683	0.35627317	0.83821201	0.16178797	1.1844574	0.6548301	287.36536	1.028318	0.21480066	2.440485	2.2377362	1.1310816	253.125
0	O=[N+]([O-])c1ccc(NN=C2C=CCC2C)c([N+](=O)[O-])c1	180	10	0.5	1	5	3.1892989	8.3440504	854	28	6	32	57.960899	1.8112781	12	5	0.15151516	6	33	4	6	0.18181819	23	0	10.645843	7.1712084	5.9172883	4.0425644	0	276.25198	20	0	12	0	0	0	4	4	0	0	21	14.698306	8.1293917	9.4860706	5.1935067	0	0.48464775	5.3923173	100	1.8679261	1.6453558	-1.6453558	0.18038468	0.15700389	37.847221	48.337452	6.6995511	8.6190128	0	13.399102	0	33.211121	31.002581	0	13.296394	0	67.862099	0	0.68778658	0.55853409	0.26073277	0.31221342	0.44146594	0.051480651	179.01334	145.37219	67.862099	81.2612	114.90234	13.399102	1.645	-1.6440001	1.645	-1.6440001	0.18054712	0.15693431	0.68778658	0.55853409	0.26073277	0.31221342	0.44146594	0.051480651	179.01334	145.37219	67.862099	81.2612	114.90234	13.399102	0.18054712	0.15693431	16.371881	7.3198571	4.25	11.755104	5.1557903	2.9516194	3.0303426	36.729515	16.290483	6.8922567	1	0	0	1	10	9.4210396	0	0	9.4210396	134.52402	94.660301	0	2.8669	0	34.816208	0	101.87002	4.4107962	16.663008	0	88.215919	18.868406	41.596256	7.3729501	14.171232	16.663008	106.28081	0	26.158472	107.08433	2.7567475	33.326015	116.03	0.84126151	260.27454	328.37827	2.6860001	8.8536577	-164.91245	-985.15906	82.157677	-9.2061501	9.2061501	-1.58957	56.228832	17.630878	-9.5068541	31.101915	0.00081167	-8.5860825	1.2868354	3.5693345	2.4834015	2.639056	40.608768	7.4961934	-165.3161	-979.78168	99.156792	-9.8695097	9.8695097	-1.5977401	1.1448543	3896.49	3.755641	8.6498623	-148.44225	-960.70197	52.17485	-9.1602898	9.1602898	-1.62912	480.72046	249.61835	231.1021	318.17035	162.55011	410.62219	379.93185	18.516249	30.690332	0.51925886	0.48074114	0.66186148	0.33813855	0.85418081	0.79033846	277.17148	1.1388166	0.022662088	3.5226779	1.6890013	0.53030151	242.57812
0	ON=Cc1c[nH0]ccc1C	180	6	0.5	1	3	2.3375406	6.3134742	121	11	6	18	29.407166	1.6337314	8	3	0.16666667	6	18	1	4	0.22222222	11	0	5.651042	4.309401	2.9239554	1.9493587	0	136.15399	10	0	7	0	0	0	2	1	0	0	10	7.3973413	4.9831276	4.842535	2.6354284	0	0.72192812	4.321928	44	2.3014977	0.78978604	-0.78978604	0.31225279	0.33671284	48.496529	33.807461	0	0	10.324173	0	0	33.211121	0	10.885262	0	0	16.848719	0	0.82306236	0.3968471	0.10971128	0.17693765	0.60315293	0.067226365	126.40037	60.945103	16.848719	27.172892	92.628159	10.324173	0.79100001	-0.79000002	0.79100001	-0.79000002	0.31226295	0.33670887	0.82306236	0.3968471	0.10971128	0.17693765	0.60315293	0.067226365	126.40037	60.945103	16.848719	27.172892	92.628159	10.324173	0.31226295	0.33670887	8.1000004	4	2.2857144	5.5139828	2.5902436	1.420032	1.4282558	20.656343	10.065656	3.9395804	3	0	0	1	7	16.567839	0	0	0	110.53254	0	16.965525	1.19812	0	16.78553	42.818459	0	6.37115	19.399862	0	52.071899	0	33.326015	3.9196801	0	36.18539	25.604103	6.37115	0	52.071899	0	50.540371	45.48	0.73399663	153.57326	185.49675	1.142	2.0248656	-75.405281	-338.3331	28.49572	-9.4548903	9.4548903	-0.46417999	26.311989	3.3191469	0.62856901	21.032656	0.0000751	-3.030381	0.74187136	1.3284538	0.022584843	-0.11021309	20.404087	1.6904715	-75.594795	-337.59592	18.994221	-9.4156599	9.4156599	-0.59214997	0.24164118	749.35675	2.3460059	1.817446	-68.026878	-326.49643	31.241541	-9.6423502	9.6423502	-0.65952998	320.47137	227.00755	93.463821	242.1942	78.277176	179.56297	73.836418	133.54373	105.72655	0.70835519	0.29164484	0.75574362	0.24425638	0.56030893	0.23039941	162.85004	0.9720946	0.019857366	2.124263	1.5383508	0.29934299	140.0625
0	Clc1ccc(NN=C2C(=O)N(N=C2C(F)(F)F)c2ccccc2)cc1	180	13	0.46153846	0.85714287	7	3.3978593	9.0017643	1524	38	12	35	69.550735	1.9871639	10	4	0.10810811	12	37	3	5	0.13513513	22	0	13.213828	8.6961527	7.3881025	4.4820509	0	366.72998	25	0	16	1	3	0	4	1	0	0	27	18.026733	10.328063	11.859192	6.4048314	0	0.42433795	5.7548876	132	1.621832	1.9793851	-1.9793851	0.22136456	0.13306947	11.219297	45.088024	0	22.018116	0	0	21.995033	73.529427	66.346657	0	58.44334	0	13.566921	0	0.88609487	0.67867303	0.043454915	0.11390512	0.32132697	0.070450202	276.64487	211.88634	13.566921	35.561954	100.32047	21.995033	1.979	-1.979	1.979	-1.979	0.22132391	0.1328954	0.88609487	0.67867303	0.043454915	0.11390512	0.32132697	0.070450202	276.64487	211.88634	13.566921	35.561954	100.32047	21.995033	0.22132391	0.1328954	19.753086	8.3471403	4.8379841	14.902633	6.2179999	3.5697055	3.7065828	43.880932	18.559071	8.7020941	3	0	0	1	15	32.409	0	0	9.4210396	221.14955	39.747734	0	4.0992999	3.0017917	36.420025	23.862217	0	0	33.326015	0	162.28926	0	89.54248	9.0267696	23.862217	78.206352	10.761308	0	26.90233	158.78867	10.772279	39.148643	57.060001	0.90395343	312.20682	405.69568	4.4237599	3.0153291	-223.76086	-1361.4146	-27.355169	-8.9913597	8.9913597	-1.51086	79.111725	26.455643	2.1002221	42.348003	0.000204635	-3.7928483	0.037788242	4.2435369	0.53661108	6.0265503	40.247784	3.5064855	-222.36496	-1354.1963	-56.234051	-9.0958099	9.0958099	-1.68048	0.53946728	7294.1646	4.4597917	3.6436391	-200.66429	-1315.4398	-55.97414	-8.9009399	8.9009399	-1.6851799	575.12054	217.09108	358.02948	539.54767	35.572868	429.62323	708.54034	140.9384	278.91708	0.37747055	0.62252945	0.93814713	0.061852891	0.74701422	1.2319858	331.60742	1.2123932	0.003946982	4.1512713	1.9302344	0.26080367	302.48438
0	O=C1N=C2=CC=CC=C2N=C(C)C1=NNc1ccc(C)cc1	180	12	0.5	1	6	3.3337271	8.6070337	1101	36	6	37	56.659546	1.5313392	15	4	0.1025641	6	39	7	5	0.12820514	26	0	12.368691	10.118802	6.9444823	5.1487174	0	291.33398	22	0	17	0	0	0	4	1	0	0	24	15.526733	11.698306	10.63103	7.1041903	0	0.46637034	5.5849624	114	1.5356039	1.5339274	-1.5339274	0.19953698	0.17132917	32.291866	40.822639	6.6995511	15.318564	0	0	12.949531	93.214523	51.228157	0	18.97897	5.6825762	13.566921	0	0.88925654	0.62826854	0.066205598	0.11074346	0.37173149	0.044537865	258.55426	182.67114	19.249496	32.199028	108.08215	12.949531	1.534	-1.535	1.534	-1.535	0.19947849	0.1713355	0.88925654	0.62826854	0.066205598	0.11074346	0.37173149	0.044537865	258.55426	182.67114	19.249496	32.199028	108.08215	12.949531	0.19947849	0.1713355	16.84375	7.7134986	4.3083901	11.34816	5.0895681	2.7999465	2.6253288	45.123894	20.656105	8.4869337	4	0	0	1	11	34.353111	0	0	9.4210396	187.49339	46.447289	0	2.93682	0	30.192034	23.862217	0	3.185575	52.990814	0	141.14548	0	69.408775	8.9580698	23.862217	50.234066	0	5.9423227	20.644976	141.14548	12.303805	66.652031	66.18	0.7282365	290.7533	400.05411	2.562	5.419322	-152.93948	-1028.0658	131.85657	-8.6897001	8.39219	-5.5434999	130.42445	32.909286	3.4771469	48.044609	0.21768947	-4.3822832	-6.4124546	42.90406	38.54467	12.761264	44.567463	4.8557396	-153.20129	-1024.5229	100.83239	-8.89748	8.4453602	-5.5289698	0.68178403	4467.084	3.9157636	4.8295679	-138.08769	-1001.9548	103.06254	-8.8690901	8.4962502	-5.5915098	545.52802	295.61258	249.91542	489.45325	56.07476	453.46973	383.62018	45.697166	69.849541	0.54188341	0.45811656	0.89721012	0.10278989	0.83124918	0.70320892	314.6492	1.0322413	0.10060253	4.0216923	1.4888915	1.2755964	282.23438
0	O=C(O)c1[nH0][nH0](c2ccccc2)c(O)[nH0]1	180	8	0.5	1	4	2.7763896	7.5107732	363	20	11	22	40.416912	1.8371323	7	4	0.17391305	11	23	1	4	0.17391305	11	0	7.5310678	4.8867512	4.1300554	2.1606836	0	205.17299	15	0	9	0	0	0	3	3	0	0	16	10.836499	5.8449349	7.1815405	3.1498299	0	0.59002918	5	76	1.932392	1.6723511	-1.6723511	0.1976546	0.19680844	0	28.026482	0	0	31.838907	17.440542	14.708499	24.509808	36.764713	9.4210396	5.6825762	0	13.566921	15.535081	0.52864552	0.53409135	0.14735596	0.47135448	0.46590868	0.32399854	104.40462	105.48013	29.102001	93.089951	92.014435	63.987949	1.673	-1.673	1.673	-1.673	0.19784817	0.19665273	0.52864552	0.53409135	0.14735596	0.47135448	0.46590868	0.32399854	104.40462	105.48013	29.102001	93.089951	92.014435	63.987949	0.19784817	0.19665273	11.484375	4.8884296	2.5714285	7.5829525	3.1209056	1.596586	1.5777121	26.213551	11.910449	5.1722379	5	0	0	3	5	15.103616	0	0	0	79.042473	50.039154	40.700764	0.67110002	25.385227	42.970573	0	25.385227	26.190136	0	0	90.972672	0	4.3857732	4.9983101	23.862217	60.610332	25.385227	6.7136936	2.7567475	88.215919	7.7454643	0	88.239998	0.8461464	197.49457	242.47931	0.19599999	6.4898686	-122.62373	-621.80286	-4.1866498	-9.5934801	9.5934801	-0.82762003	30.853348	5.3689294	-1.2365689	22.363811	0.000202276	-6.2413549	0.83753556	2.281245	1.6106526	0.001624919	23.60038	6.3663754	-123.00989	-621.9635	-59.309158	-9.51122	9.51122	-0.82217002	0.50269198	1823.2203	2.9809828	6.7509584	-110.16653	-602.68176	-48.415401	-9.7470198	9.7470198	-1.0227	381.56732	198.3887	183.17862	206.16359	175.40375	331.9043	306.45782	15.210083	25.446468	0.51993108	0.48006895	0.54030722	0.45969278	0.86984468	0.80315536	201.84845	1.131014	0.00000716	2.8837836	1.5278828	0.007713895	181.40625
0	O=C(Oc1cccc(N=Nc2cccc(OC(=O)c3ccccc3)c2)c1)c1ccccc1	180	19	0.47368422	0.89999998	10	4.0090466	9.6705303	3594	45	24	50	74.922729	1.4984546	18	8	0.1509434	24	53	3	9	0.16981132	26	0	16.919725	14.392304	9.8360605	7.9641018	0	422.44	32	0	26	0	0	0	2	4	0	0	35	22.175152	17.346724	15.669836	11.565646	0	0.3597711	6.129283	162	1.1504111	2.1797228	-2.1797228	0.13706741	0.12564954	4.4170794	107.09309	0	0	0	29.416998	0	122.54904	98.03923	18.842079	0	0	32.141354	0	0.8507672	0.65835744	0.077918649	0.14923277	0.34164256	0.071314134	350.94052	271.57172	32.141354	61.558353	140.92717	29.416998	2.1860001	-2.1800001	2.1860001	-2.1800001	0.1367795	0.12568808	0.8507672	0.65835744	0.077918649	0.14923277	0.34164256	0.071314134	350.94052	271.57172	32.141354	61.558353	140.92717	29.416998	0.1367795	0.12568808	25.103674	13.185255	8.0332413	16.553335	8.566864	5.1651945	4.4315677	63.170273	26.745726	12.283483	4	0	0	0	20	45.975922	0	0	0	288.96997	64.740654	0	6.5404	21.999775	15.490929	0	0	54.095581	33.326015	0	317.57733	0	16.000351	11.9861	47.724434	55.32579	0	16.858006	5.513495	317.57733	15.490929	0	77.32	0.74070197	412.49887	570.32379	7.1760001	3.2617948	-228.44746	-1644.1477	20.56365	-9.1599998	9.1599998	-0.77449	109.08882	16.095701	-2.4083416	73.476761	0.078918062	-2.3800259	1.3755928	6.2355127	1.3380829	11.826334	75.885101	3.3875995	-228.86575	-1631.5493	-8.7407303	-9.0732298	9.0732298	-0.91463	0.32903481	16741.271	6.2952318	3.3452291	-210.45486	-1613.7314	3.36886	-9.2426996	9.2426996	-0.83936	756.27655	399.71143	356.56516	692.88507	63.391487	873.76917	777.31201	43.146275	96.457153	0.52852547	0.47147453	0.91617948	0.083820507	1.1553566	1.0278145	448.08163	1.0376573	0.045246623	6.4580402	1.4740565	1.3737061	407.10938
0	O=C(N1CC(C=C1c1ccccc1)c1ccccc1)c1ccccc1	180	11	0.45454547	0.83333331	6	3.2313697	9.0263529	1447	38	18	44	55.462444	1.2605101	19	4	0.08510638	18	47	2	4	0.08510638	27	0	13.877523	13.022061	8.518548	7.5509825	0	325.41098	25	0	23	0	0	0	1	1	0	0	28	17.062267	15.484917	12.3265	10.674234	0	0.43513325	5.8073549	132	1.461395	1.5377551	-1.5377551	0.16837753	0.19966613	26.365801	76.776947	0	0	0	12.949531	0	28.926888	171.56865	0	0	0	13.566921	0	0.91968477	0.64837009	0.041092612	0.080315225	0.35162991	0.039222609	303.63831	214.06247	13.566921	26.516451	116.09228	12.949531	1.54	-1.538	1.54	-1.538	0.16818182	0.19960988	0.91968477	0.64837009	0.041092612	0.080315225	0.35162991	0.039222609	303.63831	214.06247	13.566921	26.516451	116.09228	12.949531	0.16818182	0.19960988	18.367348	8.792244	4.2958579	12.549925	5.90347	2.8467052	2.9635243	55.051067	23.708933	10.204619	1	0	0	0	21	13.566921	0	0	0	282.06958	19.649082	0	4.9672999	0	8.3830976	0	18.439579	33.418941	0	4.4107962	285.0477	0	0	10.10805	23.862217	3.1243138	0	13.967521	2.7567475	282.29095	23.698362	0	20.309999	0.67759013	330.15475	480.24753	5.3319998	3.1082871	-161.79549	-1240.9327	81.845818	-8.7286997	8.7286997	-0.00028	87.937042	13.786954	1.2789501	52.31921	0.052327253	-2.8336425	-0.001605054	5.4767861	0.17617482	16.303371	51.04026	2.7521996	-162.01401	-1229.7599	66.305511	-8.8217802	8.8217802	-0.19029	0.57419288	4643.3262	3.7774479	3.0498245	-150.55106	-1217.3951	61.966148	-8.6899099	8.6899099	-0.15565	598.0083	339.70456	258.30377	577.37079	20.637512	523.14502	397.27121	81.40078	125.87381	0.56805992	0.43194008	0.96548957	0.034510411	0.87481225	0.66432387	366.64767	0.95110303	0.22761327	2.8631077	2.7121892	1.3659552	342.14062
0	Clc1ccccc1N1C(=O)C2ON=C(C(=O)c3sccc3)C2C1=O	180	11	0.45454547	0.83333331	6	3.2111988	8.8921061	1251	41	11	33	63.93568	1.9374449	9	3	0.083333336	11	36	4	3	0.083333336	21	0	13.582211	8.6961527	8.2935524	4.4820509	0	360.77701	24	0	16	1	0	0	2	4	0	1	27	16.84457	10.1459	11.592224	6.0580783	0	0.44886449	5.7548876	134	1.5170234	1.9948075	-1.9948075	0.13388652	0.14349641	8.5307722	41.077	6.6995511	33.124065	12.949531	12.949531	0	28.694408	78.601562	25.116228	0	5.9023595	40.700764	0	0.75368363	0.60818034	0.15832782	0.24631637	0.39181963	0.087988563	221.84358	179.01532	46.603123	72.502182	115.33045	25.899061	1.9960001	-1.994	1.9960001	-1.994	0.13376753	0.14343029	0.75368363	0.60818034	0.15832782	0.24631637	0.39181963	0.087988563	221.84358	179.01532	46.603123	72.502182	115.33045	25.899061	0.13376753	0.14343029	17.415638	6.9575	2.9198506	13.889638	5.490644	2.2868061	3.1776273	44.649136	19.308863	8.9804211	4	0	0	0	13	51.586025	0	0	0	181.3495	53.659042	0	2.5548999	3.1243138	18.961926	65.411842	0	29.631414	19.399862	0	125.17572	0	73.183083	8.87325	82.805412	19.399862	7.53511	7.8270507	6.2573543	121.67512	18.961926	70.426331	76.040001	0.90549326	294.34576	398.43146	2.188	3.9498844	-192.09224	-1249.8606	53.992199	-9.6203604	9.6203604	-1.01589	85.652779	38.332993	-4.0355797	22.564568	0.86221915	-5.0270314	-0.83161265	4.1084933	0.26916406	20.616121	26.600147	4.7378759	-193.15199	-1241.6351	-3.03879	-9.8745403	9.8745403	-1.06849	0.63250273	5125.7612	3.7692919	3.7988036	-174.80011	-1219.5917	17.4055	-9.4243402	9.4243402	-1.3000799	534.62701	227.47025	307.1568	418.93155	115.6955	454.03061	612.47064	79.686539	158.44002	0.42547464	0.57452536	0.78359586	0.21640411	0.8492474	1.1456035	316.16434	1.2358022	0.091682732	3.7891593	1.5090783	1.1473255	291.9375
0	O=C(Nc1ccc(cc1)C=Cc1ccccc1NC(=O)C)C	180	13	0.46153846	0.85714287	7	3.5298951	8.5869541	1237	28	12	40	58.759823	1.4689956	18	8	0.19512194	12	41	3	9	0.21951219	26	0	12.589999	10.773502	6.9676495	5.559401	0	294.354	22	0	18	0	0	0	2	2	0	0	23	15.949383	12.53517	10.541714	7.7540202	0	0.4530769	5.523562	106	1.6912892	1.7231677	-1.7231677	0.12891874	0.18939827	76.486771	42.653858	0	17.238026	25.899061	0	0	41.181789	85.784325	0	0	0	27.133842	0.27378201	0.83165503	0.48751944	0.08655455	0.16834499	0.51248056	0.08179044	263.34479	154.37375	27.407623	53.306686	162.27773	25.899061	1.721	-1.725	1.721	-1.725	0.12899478	0.18898551	0.83165503	0.48751944	0.08655455	0.16834499	0.51248056	0.08179044	263.34479	154.37375	27.407623	53.306686	162.27773	25.899061	0.12899478	0.18898551	18.340265	9.333333	6.5743942	12.777575	6.3802977	4.4326601	3.7056696	47.486275	22.913727	8.7959185	2	0	0	2	14	27.133842	0	0	11.365152	221.31892	39.298164	0	3.7737999	0	46.53907	47.724434	0	6.37115	0	0	141.14548	35.286369	72.165527	9.0419397	47.724434	0	0	6.37115	41.534996	141.14548	45.803936	66.652031	58.200001	0.70176339	316.65146	419.44907	3.0899999	5.7198787	-156.38663	-1026.6609	-11.89151	-8.6312904	8.6312904	-0.1971	64.829399	7.4605455	-6.0707526	40.714157	0.01558072	-3.326771	0.93885881	3.6754377	0.44184509	12.024823	46.784908	4.9039059	-156.69437	-1019.2823	-5.80129	-8.5745497	8.5745497	-0.25211	0.74843776	5891.2085	4.4737039	5.3261719	-144.02556	-1005.0157	-21.36297	-8.62745	8.62745	-0.32765999	576.76837	379.48242	197.28596	493.02701	83.741386	653.08923	340.3183	182.19644	312.77094	0.65794593	0.34205407	0.85480934	0.14519067	1.1323249	0.59004325	337.16943	0.98133332	0.033570949	4.2898068	1.8808093	0.78599459	299.95312
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCc1ccc(C)cc1C	180	12	0.5	1	6	3.4272406	8.8708906	1440	36	12	39	67.162796	1.722123	15	8	0.2	12	40	3	8	0.2	25	0	13.106877	9.6712084	7.058826	5.073638	0	329.31198	24	0	16	0	0	0	3	5	0	0	25	17.853006	10.991199	11.273765	6.8120985	0	0.42571631	5.643856	120	1.8713801	2.0193541	-2.0193541	0.13782185	0.17232861	63.294449	56.642601	0	8.6190128	0	26.348633	0	41.912434	38.973251	0	0	0	81.429016	0.13689101	0.65995777	0.51189029	0.25701684	0.34004223	0.48810974	0.083025403	209.44174	162.4516	81.56591	107.91454	154.90469	26.348633	2.0190001	-2.0179999	2.0190001	-2.0179999	0.13769193	0.17244796	0.65995777	0.51189029	0.25701684	0.34004223	0.48810974	0.083025403	209.44174	162.4516	81.56591	107.91454	154.90469	26.348633	0.13769193	0.17244796	20.313601	9.087347	5.7619047	14.373448	6.3249226	3.9629517	3.787956	45.471893	20.528105	8.5564899	1	0	0	1	15	13.566921	0	0	5.6825762	190.8576	94.210732	0	3.3162401	18.01075	19.430016	0	101.87002	36.604515	0	0	105.85911	0	90.605103	8.7041998	38.033447	0	119.88077	12.7423	5.513495	124.29868	5.2587838	66.652031	120.74	0.80945742	317.35629	406.83054	3.605	5.6692414	-193.88797	-1264.0629	14.22331	-9.6702499	9.6702499	-2.0376501	56.445351	8.0285606	-12.841506	40.058552	0.048673891	-9.6659946	2.0347636	4.7356834	0.53970987	1.5391157	52.900059	5.193625	-194.35826	-1252.87	39.243069	-9.6827898	9.6827898	-2.0297	1.038247	5988.8564	4.2645006	5.6292496	-176.75917	-1234.6177	-17.771839	-9.7521095	9.7521095	-2.0724101	562.28271	281.69476	280.58795	351.30228	210.98044	568.7417	566.2265	1.106814	2.5152454	0.50098419	0.49901578	0.62477869	0.37522128	1.0114871	1.0070138	333.09158	1.1199303	0.090411536	3.8866839	1.6332167	1.168668	294.04688
0	[S+2]([O-])([O-])(Oc1ccccc1)c1ccccc1C=Cc1ccccc1[S+2]([O-])([O-])Oc1ccccc1	180	17	0.47058824	0.8888889	9	3.8020294	9.8882618	3667	53	24	54	84.604156	1.5667436	20	8	0.14035088	24	57	1	9	0.15789473	32	0	19.445986	14.547006	13.019745	8.3867512	0	492.57199	34	0	26	0	0	0	0	6	0	2	37	24.020451	17.606237	16.350103	12.249149	0	0.34317648	6.2094536	178	1.3495488	2.3786182	-2.3786182	0.12812571	0.10764032	41.426846	89.7248	23.025566	0	0	0	8.3692026	49.019615	171.56865	0	0	64.033043	9.8901939	0	0.81995183	0.64436364	0.16173714	0.18004817	0.35563636	0.018311033	374.76547	294.51151	73.923241	82.292442	162.54642	8.3692026	2.3840001	-2.3800001	2.3840001	-2.3800001	0.12793624	0.10756303	0.81995183	0.64436364	0.16173714	0.18004817	0.35563636	0.018311033	374.76547	294.51151	73.923241	82.292442	162.54642	8.3692026	0.12793624	0.10756303	27.046019	12.497042	7.5133729	21.655529	9.9350166	5.9431	6.3278832	69.707863	38.64814	13.356626	4	0	0	0	24	64.033043	0	0	0	328.95618	49.832798	0	5.3923998	17.090828	96.343376	17.166298	0	6.37115	3.1014678	0	317.57733	35.286369	10.486856	13.03236	96.343376	17.090828	3.1014678	16.858006	0	317.57733	35.286369	17.166298	86.739998	0.80100483	457.05792	614.94257	6.494	0.090099946	-256.3541	-2069.3416	-77.678787	-9.2114801	9.2114801	-1.09772	80.962074	12.60322	-4.8450799	62.074539	0.001739154	-9.4985352	0.94817722	5.3797698	0.37957793	-0.045369975	66.919617	0.24187186	-259.33136	-2044.4357	211.01733	-9.17097	9.17097	-1.97404	0.061848253	13211.098	5.178865	0.10735921	-239.31686	-2021.4955	-75.541702	-9.2654305	9.2654305	-0.77196002	755.03912	393.60419	361.43497	663.32257	91.716583	938.35236	860.21521	32.169224	78.137169	0.521303	0.47869697	0.8785274	0.12147263	1.2427864	1.1392988	487.5889	1.1098651	0.0082982	5.2679834	2.3551836	0.47988406	443.8125
0	O=CC=1C(=O)Oc2ccccc2C=1NCC	180.5	7	0.42857143	0.75	4	2.6064134	7.7397246	401	26	6	27	42.553776	1.5760658	11	4	0.14285715	6	28	3	4	0.14285715	19	0	8.8186026	7.0938582	5.0247602	3.5731323	1	217.224	16	0	12	0	0	0	1	3	0	0	17	11.543606	8.1293917	7.7743869	4.7651849	0	0.56510133	5.0874629	80	2.1260316	1.3700854	-1.3700854	0.22147569	0.21564098	30.235022	25.520063	15.092938	18.504883	0	0	14.708499	25.447229	55.51239	0	0	0	29.774488	0	0.79290539	0.51553267	0.13861783	0.20709458	0.48446733	0.068476751	170.31253	110.73411	29.774488	44.482986	104.06141	14.708499	1.368	-1.369	1.368	-1.369	0.22149123	0.21548575	0.79290539	0.51553267	0.13861783	0.20709458	0.48446733	0.068476751	170.31253	110.73411	29.774488	44.482986	104.06141	14.708499	0.22149123	0.21548575	12.456747	5.5576558	2.4882812	8.5422869	3.705071	1.6238188	1.9781111	31.960724	16.517277	5.9808917	2	0	0	1	9	27.133842	0	0	5.6825762	139.41748	32.370327	0	1.1251	29.010639	7.7454643	67.869652	18.439579	3.185575	3.185575	0	73.329483	0	38.569443	5.8737702	47.724434	10.999887	18.01075	11.614578	2.7567475	70.572739	26.185041	53.471233	55.400002	0.76231414	214.79552	284.9534	1.98	8.1408005	-123.79719	-703.98395	-58.949371	-9.5255299	9.5255299	-1.3192199	59.040585	15.853408	0.46906269	32.038254	0.11105621	-5.6104307	0.81676114	2.1782629	0.45252058	8.0428429	31.569193	6.745687	-124.13092	-699.91718	-68.277451	-9.4005604	9.4005604	-1.1863	1.206679	1750.7837	2.8389802	7.245049	-114.21296	-688.99866	-73.536667	-9.51863	9.51863	-1.42611	411.47156	249.26358	162.20799	318.97565	92.495911	340.99258	222.06273	87.055595	118.92985	0.60578567	0.39421433	0.77520704	0.22479296	0.82871479	0.53967941	232.51779	1.0840027	0.060957626	2.5006294	1.8755659	0.61739534	200.39062
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(OC)NCCc1ccccc1NC(=O)C	180.5	10	0.60000002	1.5	4	2.9872856	8.7869215	998	45	12	52	95.824669	1.8427821	19	13	0.25	12	52	5	13	0.25	35	0	17.341404	10.878315	8.9496508	4.8356042	0	465.375	33	0	18	0	0	0	5	10	0	0	33	25.129028	12.275657	15.471341	6.4350882	0	0.32984608	6.044394	154	0.0000000154	3.6164219	-3.6164219	0.099667326	0.096614018	93.494911	74.982384	0	17.238026	31.732224	6.6995511	32.598614	23.164757	36.764713	0	0	13.566921	115.36006	10.545078	0.53852081	0.43714291	0.30576107	0.46147916	0.56285709	0.15571812	245.64479	199.40154	139.47206	210.50246	256.7457	71.030388	3.6159999	-3.6140001	3.6159999	-3.6140001	0.099557519	0.096568897	0.53852081	0.43714291	0.30576107	0.46147916	0.56285709	0.15571812	245.64479	199.40154	139.47206	210.50246	256.7457	71.030388	0.099557519	0.096568897	31.030304	15.884297	11.072664	22.744045	11.521337	7.9702358	7.940661	57.869068	29.690933	10.906868	3	0	0	3	14	27.133842	0	0	11.365152	210.31848	171.70267	13.566921	2.66027	43.395977	51.843021	34.862103	171.2446	3.185575	54.252274	0	105.85911	0	73.458649	11.29274	79.981171	25.385227	170.81578	8.4290028	29.037741	124.72751	31.014997	68.709885	225.12	0.8778398	456.14725	530.13654	2.529	1.3895557	-294.6691	-2200.5527	-100.44439	-9.0394602	9.0394602	-2.2662799	71.040329	17.148886	-25.188681	39.37162	0.11389151	-12.874246	2.7226253	5.7216039	4.3847866	5.9617023	64.560303	0.69368726	-295.55927	-2184.3442	-54.986599	-9.0297403	9.0297403	-2.4758401	0.61948949	12325.349	5.1463351	1.4817115	-267.34155	-2156.7295	-147.44933	-9.0509796	9.0509796	-2.25158	702.74139	394.59152	308.14987	387.5675	315.17389	1426.843	1113.6537	86.441666	313.18936	0.56150317	0.43849683	0.55150801	0.44849199	2.0303955	1.5847275	462.46283	1.2122099	0.042844355	4.750001	1.9305495	0.98319685	383.90625
0	O=C1N(N=C(C)C1=CC1C(=O)N(N=C1C)c1ccccc1)c1ccccc1	180.5	14	0.5	1	7	3.5060217	9.2133951	1878	44	12	45	69.836075	1.5519128	18	5	0.10416666	12	48	5	6	0.125	31	0	15.033554	12.428204	8.6706152	6.5207257	1	358.401	27	0	21	0	0	0	4	2	0	0	30	18.965891	14.396976	13.058551	8.9375238	0	0.41024774	5.9068904	146	1.3880484	1.8729289	-1.8729289	0.14977096	0.14405146	25.592316	80.191376	0	0	0	25.899061	0	86.514969	85.784325	0	18.842079	0	27.133842	0	0.84845924	0.62371838	0.077534571	0.15154077	0.37628162	0.074006207	296.92508	218.27522	27.133842	53.032902	131.68275	25.899061	1.873	-1.875	1.873	-1.875	0.15002669	0.14399999	0.84845924	0.62371838	0.077534571	0.15154077	0.37628162	0.074006207	296.92508	218.27522	27.133842	53.032902	131.68275	25.899061	0.15002669	0.14399999	20.280001	8.7885342	4.1599998	14.070409	6.0043845	2.8096905	3.1290424	54.966274	25.553726	10.255352	4	0	0	0	15	45.975922	0	0	0	237.12743	52.697266	0	3.3743999	6.0035834	16.031063	47.724434	0	4.4107962	36.511589	0	194.07503	0	72.165527	10.5647	47.724434	33.326015	10.41438	3.185575	5.513495	194.07503	16.031063	66.652031	65.339996	0.73827744	349.95798	485.45569	3.3010001	3.0699911	-190.78743	-1401.1804	126.26509	-8.6942797	8.6942797	-1.16747	86.388283	33.999508	-1.600355	44.465546	0.008403543	-1.965132	-0.13042612	5.1686544	0.19958845	2.8765981	46.065903	2.4980261	-191.1906	-1392.1331	67.065201	-8.6919298	8.6919298	-1.23902	0.47489566	7694.8994	4.6335821	2.8541663	-173.3737	-1370.218	74.636398	-8.7350101	8.7350101	-1.33996	629.94641	351.13113	278.81525	561.65985	68.286514	657.66864	522.77856	72.315903	134.89005	0.55739844	0.44260153	0.89159948	0.10840052	1.0440073	0.82987791	378.45682	1.055333	0.090683959	4.6083603	1.6226945	1.3877513	339.60938
0	S1c2ccccc2SC1[P+]([O-])(c1ccccc1)c1ccccc1	180.5	9	0.44444445	0.80000001	5	3.0064998	8.7961226	1071	39	18	38	58.107265	1.5291386	15	3	0.073170729	18	41	0	3	0.073170729	23	0	14.859632	10.660254	10.951636	5.6487174	0	354.43399	23	0	19	0	0	0	0	1	1	2	26	15.700459	12.786246	11.281841	8.2828226	0	0.46357921	5.7004399	126	1.5654527	1.4092641	-1.4092641	0.10529569	0.48743981	8.3692026	70.748367	8.392971	0	0	0	0	73.529427	137.56047	0	0	0	0	15.729136	0.94995975	0.72159624	0.050040271	0.050040271	0.27840379	0	298.60043	226.81903	15.729136	15.729136	87.510544	0	1.409	-1.411	1.409	-1.411	0.10503904	0.48688874	0.94995975	0.72159624	0.050040271	0.050040271	0.27840379	0	298.60043	226.81903	15.729136	15.729136	87.510544	0	0.10503904	0.48688874	16.467455	7.0869246	3.1327875	14.768188	6.3226118	2.7839227	4.0597186	53.673897	29.396105	10.458994	1	0	0	0	21	15.729136	0	0	0	284.34863	3.574858	0	3.6559	23.146585	0	0	0	0	3.1014678	0	247.00458	0	75.447815	10.1018	22.433765	0	3.1014678	0	0.71282041	247.00458	0	75.447815	17.07	0.78551036	314.32956	451.21494	5.3200002	5.7368288	-150.69722	-1155.1515	36.515141	-8.1145601	8.1145601	-0.45557001	48.758049	4.9337406	-1.3296099	37.18668	0.02080371	-11.657678	-0.32592955	4.6751595	0.22629051	2.2675953	38.516289	5.6086125	-155.00581	-1135.5577	63.099918	-8.8085098	8.8085098	-0.82093	1.6422213	3763.1897	3.2584448	4.1231065	-141.68666	-1098.4186	60.008862	-8.2843199	8.2843199	-0.30017	539.21759	278.95834	260.25925	511.91306	27.304533	393.05231	367.2258	18.699095	25.826506	0.51733911	0.48266089	0.9493627	0.05063732	0.72893077	0.68103451	347.38535	1.0868562	0.19602263	3.0780044	1.8518412	1.3627692	326.10938
0	O=C(OC1C=CC=CC(OC(=O)Nc2ccccc2)C1)Nc1ccccc1	180.5	16	0.5	1	8	3.7447426	9.1927414	2162	37	12	47	72.388451	1.5401797	20	8	0.1632653	12	49	4	8	0.1632653	33	0	14.577704	11.944711	8.592432	6.3045306	0	364.401	27	0	21	0	0	0	2	4	0	0	29	18.89913	14.070704	13.186673	8.7659864	0	0.40063059	5.8579812	132	1.3905237	2.4133084	-2.4133084	0.15149152	0.12514964	30.631187	78.05603	0	17.238026	0	0	38.399021	49.019615	122.54904	0	0	27.133842	5.0075121	0.27378201	0.80773115	0.55384016	0.08801093	0.19226882	0.44615984	0.10425789	297.4939	203.9838	32.415134	70.814156	164.32426	38.399021	2.418	-2.4119999	2.418	-2.4119999	0.15136476	0.12520729	0.80773115	0.55384016	0.08801093	0.19226882	0.44615984	0.10425789	297.4939	203.9838	32.415134	70.814156	164.32426	38.399021	0.15136476	0.12520729	21.702734	11.869978	8.0995131	15.726232	8.4862041	5.73279	4.9428153	55.703861	28.93214	10.324625	2	0	0	2	17	27.133842	0	0	11.365152	254.04446	56.805637	0	4.7371001	0	50.654774	34.937073	0	0	0	0	247.00458	18.868406	53.237926	10.35644	69.724205	0	0	12.937299	41.534996	265.87299	14.633273	0	76.660004	0.73726344	368.30807	494.2616	4.296	2.0132096	-201.98257	-1444.0508	-60.671589	-8.9398003	8.9398003	-0.01056	68.758446	25.363415	-10.608862	41.070148	0.020440096	-6.3624125	0.35107234	3.7369378	0.72131175	-1.7835648	51.679012	0							0.17055421	9296.7959	5.0509944	2.0666544	-186.18912	-1416.8149	-64.710037	-8.86028	8.86028	-0.14793999	665.06995	389.01974	276.0502	594.13861	70.93129	940.64972	665.83307	112.96954	274.81665	0.5849306	0.41506943	0.89334762	0.10665238	1.4143622	1.0011474	390.3667	1.0295177	0.058518603	4.9065132	1.9825075	1.186916	353.95312
0	O=C([nH0]1cc(c2ccccc12)C(=O)c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1	180.5	24	0.5	1	12	4.2583838	10.385935	6891	65	33	68	91.448212	1.3448266	27	10	0.1369863	34	73	2	10	0.1369863	37	0	22.273476	20.19327	13.386493	11.287233	0	537.61499	41	0	36	0	0	0	1	4	0	0	46	28.020086	24.028522	20.153	16.106888	0	0.30615681	6.523562	218	0.96677309	2.6780632	-2.6780632	0.098175086	0.12699793	25.580074	168.6846	0	8.458519	0	12.949531	0	114.71121	159.31375	0	0	0	27.133842	5.0075121	0.91359234	0.5867064	0.061592467	0.086407647	0.41329357	0.024815183	476.74817	306.16632	32.141354	45.090885	215.67273	12.949531	2.681	-2.674	2.681	-2.674	0.098097727	0.12715034	0.91359234	0.5867064	0.061592467	0.086407647	0.41329357	0.024815183	476.74817	306.16632	32.141354	45.090885	215.67273	12.949531	0.098097727	0.12715034	31.00189	15.328798	7.9944634	20.965345	10.256495	5.3084326	5.244657	85.67141	37.244591	16.186281	2	0	0	0	31	27.133842	0	0	0	425.45456	50.032154	0	8.2516003	21.999775	12.845488	0	0	63.652306	0	0	410.08151	0	52.339375	15.9941	47.724434	23.898869	0	26.41473	4.7171016	447.21692	10.946395	0	57.529999	0.71007329	521.83905	757.12604	8.7679996	1.0618159	-280.35474	-2405.5083	39.997681	-8.8279696	8.8279696	-0.61789	134.69458	17.620363	0.5781315	92.076492	0.062034648	-4.0850029	1.0904708	9.0061493	0.77492207	14.839067	91.49836	1.3792303	-280.81427	-2385.6069	18.23456	-8.6765099	8.6765099	-0.53327	0.44181046	25562.441	6.8954954	1.0205185	-260.81735	-2368.5044	14.74556	-8.8057003	8.8057003	-0.69836998	919.70575	513.94781	405.75797	858.22076	61.485012	1377.894	1084.9968	108.18984	292.89728	0.55881763	0.44118235	0.93314707	0.066852912	1.49819	1.1797216	568.67657	1.0186623	0.026685506	6.9445596	2.3394179	1.1344423	527.76562
0	O1C(=CC(C=C1c1ccccc1)=Cc1ccc(N(C)C)cc1)c1ccccc1	180.5	13	0.46153846	0.85714287	7	3.5337284	9.3329554	2127	42	18	51	63.040337	1.2360849	23	6	0.11111111	18	54	3	7	0.12962963	33	0	16.170416	15.314955	9.4010677	7.8747854	0	365.47598	28	0	26	0	0	0	1	1	0	0	31	19.346724	18.062267	13.686673	11.382143	0	0.39893496	5.9541965	146	1.3596596	1.5115706	-1.5115706	0.060051106	0.20381799	36.708946	89.428604	0	0	0	0	0	112.16898	147.05885	0	0	0	0	2.503756	0.99354482	0.67479354	0.006455157	0.006455157	0.32520646	0	385.36539	261.73157	2.503756	2.503756	126.13755	0	1.507	-1.5089999	1.507	-1.5089999	0.06038487	0.20410869	0.99354482	0.67479354	0.006455157	0.006455157	0.32520646	0	385.36539	261.73157	2.503756	2.503756	126.13755	0	0.06038487	0.20410869	21.240376	10.346939	5.7956104	14.763715	7.086761	3.9280033	3.7366755	62.998238	29.039761	11.554472	0	0	0	0	23	0	0	0	0	345.3775	26.120346	0	6.2484002	3.1243138	0	10.999887	0	9.5567245	68.97995	0	292.7778	17.643185	2.7567475	11.8669	10.999887	0	3.1243138	12.7423	13.243604	282.29095	17.643185	65.794373	12.47	0.66303807	387.86914	551.21423	6.8210001	1.4841475	-180.80621	-1418.4985	102.66471	-7.6855998	7.6855998	-0.26480001	106.55891	12.803998	-0.10681551	71.019615	0.017748512	-3.2234707	0.72898793	6.6562777	0.10527144	15.332281	71.126427	1.1376313	-181.0621	-1407.6569	92.470909	-7.7848701	7.7848701	-0.29633	0.31616896	8011.8726	4.6820664	1.2835817	-168.59319	-1394.4484	89.386223	-7.7297502	7.7297502	-0.37975001	692.83539	397.59015	295.24524	690.49115	2.3442554	599.1684	445.52509	102.34491	153.64328	0.57385945	0.42614055	0.99661642	0.003383568	0.86480623	0.64304608	421.12827	0.92161006	0.058018006	4.4556527	2.487421	1.0732299	396.5625
0	O=C(O)C1CCC(OC1(C)C)(C)C(O)C1CCCCC1	180.5	10	0.5	1	5	3.0463164	8.3585024	774	34	0	48	61.472263	1.2806721	28	8	0.1632653	0	49	1	8	0.1632653	48	0	12.892722	11.181798	7.8718352	6.777657	0	284.396	20	0	16	0	0	0	0	4	0	0	21	14.966255	11.259149	9.2614727	6.8223152	0	0.48464775	5.3923173	106	2.0726662	1.7757018	-1.7757018	0.1494928	0.21888709	106.63465	9.1703148	0	0	20.648346	14.708499	0	91.048286	26.103939	0	0	0	13.566921	18.038837	0.77673161	0.49599254	0.1053807	0.22326836	0.50400746	0.11788767	232.95718	148.75798	31.605757	66.962601	151.1618	35.356846	1.779	-1.776	1.779	-1.776	0.14896008	0.21903153	0.77673161	0.49599254	0.1053807	0.22326836	0.50400746	0.11788767	232.95718	148.75798	31.605757	66.962601	151.1618	35.356846	0.14896008	0.21903153	16.371881	6.0117188	3.4425001	15.621073	5.7212138	3.2699645	4.468575	50.038204	33.483795	7.7010107	4	0	0	3	15	2.503756	0	0	0	211.76041	14.708499	40.700764	2.9761	25.385227	7.7454643	41.330753	25.385227	8.8215923	0	0	0	132.07884	99.978043	7.6510601	34.862103	25.385227	34.206818	6.4686494	0	132.07884	7.7454643	99.978043	66.760002	0.70073229	299.9198	405.85541	3.1589999	4.5604343	-161.23541	-1240.972	-218.56715	-10.33091	10.33091	1.0451699	66.905449	18.104465	-1.4155835	32.418819	0.000898236	-1.3581344	0.98183042	6.7814503	0.29201183	8.6179829	33.834404	3.648438	-161.85521	-1212.9312	-172.07803	-10.67953	10.67953	0.88541001	0.68143612	3039.071	3.2689531	4.2780938	-151.95248	-1220.4539	-204.27168	-10.64624	10.64624	1.01841	497.08032	363.39972	133.68062	392.16891	104.91142	646.4881	237.41676	229.71912	409.07135	0.73106837	0.2689316	0.78894472	0.21105526	1.3005707	0.47762254	320.74918	0.97557718	0.24718778	2.8473542	1.5283335	1.415647	291.51562
0	O=C1C=2CCC3C(C)(C)CCCC3(C)C=2C(=O)C(O)=C1C(C)C	181	9	0.44444445	0.80000001	5	2.916569	8.7997093	994	50	0	51	63.494305	1.2449864	28	7	0.13207547	0	53	4	7	0.13207547	49	0	14.953944	13.690234	8.8714895	8.2396345	0	316.44098	23	0	20	0	0	0	0	3	0	0	25	17.154337	14.154336	10.609714	8.8776627	0	0.45137304	5.643856	132	1.9860206	1.502494	-1.502494	0.14473894	0.2369691	121.79104	0	8.458519	8.458519	18.782692	0	0	34.805252	102.4397	0	0	0	27.133842	7.7675405	0.83714187	0.52222985	0.1058782	0.1628581	0.47777015	0.05697991	275.95303	172.14633	34.901382	53.684074	157.49077	18.782692	1.507	-1.502	1.507	-1.502	0.14399469	0.2370173	0.83714187	0.52222985	0.1058782	0.1628581	0.47777015	0.05697991	275.95303	172.14633	34.901382	53.684074	157.49077	18.782692	0.14399469	0.2370173	17.811199	5.7715645	2.5280092	15.262591	4.9090285	2.1381121	3.2575867	56.276203	32.525795	9.0049553	3	0	0	2	17	13.566921	0	0	0	237.12743	25.375559	27.133842	4.5293002	0	11.375222	47.724434	25.385227	8.8215923	14.800153	0	0	94.342026	166.63008	8.9995804	47.724434	0	34.206818	14.800153	0	94.342026	11.375222	166.63008	54.369999	0.68811291	329.63712	459.86783	3.9660001	1.2584236	-169.47192	-1381.2605	-119.7822	-9.9036102	9.9036102	-1.37181	72.473915	16.849848	2.4030643	51.131687	0.034616932	-5.0737233	1.548365	8.8940039	0.17802261	-5.9846087	48.728622	1.3366189	-169.98395	-1361.1643	-85.854881	-9.9586096	9.9586096	-1.2154599	0.38551763	3905.3552	3.5130465	1.360509	-159.73103	-1362.0596	-129.13603	-9.9464998	9.9464998	-1.33042	534.17352	377.82309	156.35045	461.12921	73.044327	569.37939	234.83838	221.47266	334.54105	0.707304	0.29269597	0.86325729	0.13674268	1.0659071	0.43962935	344.6701	0.96287853	0.12109514	3.5267673	1.5790344	1.2272701	328.64062
0	S(C)c1cc2N(N(c3ccccc3)C(=O)c2c2c3ccccc3CCc12)C	181	11	0.45454547	0.83333331	6	3.1620312	9.2610626	1597	53	18	47	68.58519	1.4592594	20	4	0.078431375	18	51	1	4	0.078431375	32	0	16.215137	13.687716	10.381766	7.022491	1	372.492	27	0	23	0	0	0	2	1	0	1	31	18.543242	15.681434	13.202708	9.5993195	0	0.41972107	5.9541965	154	1.4667908	1.4645303	-1.4645303	0.1882996	0.18132892	72.28569	58.261501	0	0	0	12.949531	0	81.516693	85.784325	19.760618	0	0	13.566921	0	0.92294538	0.58301026	0.039424364	0.077054642	0.41698977	0.037630279	317.60883	200.62856	13.566921	26.516451	143.49672	12.949531	1.465	-1.466	1.465	-1.466	0.1883959	0.18144611	0.92294538	0.58301026	0.039424364	0.077054642	0.41698977	0.037630279	317.60883	200.62856	13.566921	26.516451	143.49672	12.949531	0.1883959	0.18144611	18.992716	7.679584	3.0563266	14.114702	5.637135	2.22293	2.9469066	59.717861	27.74214	11.055125	1	0	0	0	21	13.566921	0	0	0	289.97382	26.348633	0	4.9576402	6.0035834	5.2587838	0	0	33.418941	103.87591	0	182.80299	0	37.733036	11.27225	23.862217	0	7.5543175	9.5567245	11.884645	214.16866	5.2587838	96.807899	23.549999	0.72791171	344.12527	511.72687	5.0370002	3.0450304	-179.76521	-1455.9475	109.11554	-8.6065702	8.6065702	-0.85794002	119.52668	32.166664	-0.10464164	63.988411	0.66961849	-1.4996204	0.18540086	8.0839453	0.16939057	14.43264	64.093056	1.8135451	-181.54587	-1450.3624	68.777657	-8.7740698	8.7740698	-0.96899998	0.49770707	5845.3062	3.9613678	2.3295557	-166.32942	-1425.2792	69.370064	-8.7613201	8.7613201	-0.98970997	615.37256	372.48911	242.88342	591.90173	23.470797	545.69653	356.06711	129.6057	189.62946	0.60530668	0.39469332	0.96185923	0.038140792	0.8867743	0.57862037	379.96106	1.024297	0.055148378	3.5354795	2.5845177	0.83026111	363.65625
0	Clc1ccccc1C1c2c(OC(N)=C1C#N)[nH][nH0]c2C(F)(F)F	181	8	0.5	1	4	2.8243515	8.8199472	1014	41	11	31	63.522228	2.0491042	8	4	0.12121212	11	33	1	4	0.12121212	20	1	12.034564	7.3867512	6.695013	3.9433756	0	340.69199	23	0	14	1	3	0	4	1	0	0	25	16.775656	8.654336	10.841554	5.3467531	0	0.45137304	5.643856	126	1.948632	1.9878676	-1.9878676	0.2194818	0.14163528	10.993672	39.569592	30.187557	28.268095	0	0	9.0455017	14.463444	66.346657	0	62.889435	0	13.030231	0	0.9196645	0.57035327	0.047418144	0.080335513	0.4296467	0.032917369	252.71844	156.72977	13.030231	22.075731	118.06441	9.0455017	1.989	-1.9859999	1.989	-1.9859999	0.21920563	0.14199395	0.9196645	0.57035327	0.047418144	0.080335513	0.4296467	0.032917369	252.71844	156.72977	13.030231	22.075731	118.06441	9.0455017	0.21920563	0.14199395	17.811199	6.7188368	3.2544379	13.498437	5.0228677	2.4078233	2.9478636	39.027344	15.350656	7.7336249	2	0	0	2	15	27.163528	0	0	27.163528	171.24074	35.102367	0	3.6378839	43.897076	16.663008	16.663008	47.661102	9.1278973	8.0001755	12.170312	74.073341	0	88.843582	7.47961	0	103.60259	24.422523	42.955215	36.397793	70.572739	0	39.148643	87.720001	0.94282818	274.79419	361.3511	3.2207601	6.7198019	-211.47313	-1310.401	-36.607121	-9.2379103	9.2379103	-0.41554001	43.428314	11.175442	-1.5735217	28.753607	0.023215946	-5.8820987	0.071829796	5.0155892	0.38884234	-1.6113665	30.327127	6.3141575	-210.06877	-1298.8544	-69.974792	-9.6142397	9.6142397	-0.82207	0.34557319	3299.7627	3.112149	6.4261971	-189.05939	-1272.6672	-63.582748	-9.3278799	9.3278799	-0.73254001	479.48013	213.85043	265.6297	449.84967	29.630472	425.34851	527.54059	51.779274	102.19209	0.44600478	0.55399525	0.93820292	0.061797079	0.8871035	1.1002345	296.83096	1.275776	0.2883715	2.3513134	1.9724214	1.2626607	267.04688
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C)c1ccc(C)cc1	181	16	0.5	1	8	3.6787226	10.476874	5262	73	28	68	111.72076	1.6429524	27	13	0.18055555	28	72	2	13	0.18055555	42	0	23.728537	18.71266	14.367443	9.7605247	0	569.638	41	0	31	0	0	0	3	6	0	1	45	29.310825	21.405048	19.628265	13.188307	0	0.30124658	6.4918532	222	1.42586	3.470036	-3.470036	0.097187325	0.13435525	77.902977	94.539726	0	6.6995511	8.458519	19.342672	18.893101	99.500519	132.10927	0	9.4210396	0	27.133842	40.422638	0.78621691	0.57742053	0.12640992	0.21378307	0.42257947	0.087373145	420.1731	308.58731	67.55648	114.25077	225.83655	46.69429	3.4690001	-3.4690001	3.4690001	-3.4690001	0.097146153	0.13433266	0.78621691	0.57742053	0.12640992	0.21378307	0.42257947	0.087373145	420.1731	308.58731	67.55648	114.25077	225.83655	46.69429	0.097146153	0.13433266	32.395061	13.966942	6.8241968	23.876095	10.210184	4.9595275	5.945837	83.575409	43.720589	15.725901	6	0	0	0	24	79.456665	0	0	0	362.40607	73.342659	0	5.6930599	0	99.640938	17.879154	20.926258	65.551399	12.835588	0	240.75253	0	133.30406	15.09968	116.63013	38.036175	3.1014678	17.826967	11.391144	229.36139	34.359333	140.18332	121.36	0.77561206	534.42389	734.43671	5.1230001	7.9391456	-306.63715	-2879.4929	25.52828	-9.3343	9.3343	-0.93753999	90.422211	15.525585	-6.3690076	59.544727	0.17629534	-10.634217	-0.16750076	7.2071013	0.64055216	8.1360025	65.913734	8.9918814	-308.67416	-2826.3416	80.632301	-9.60888	9.60888	-1.46556	1.8721684	13870.002	4.9344506	0							871.05963	517.75372	353.30591	767.5481	103.51159	1796.0878	1225.6182	164.44783	570.46954	0.59439528	0.40560472	0.88116592	0.11883409	2.0619571	1.4070427	575.14337	1.0889137	0.19502071	4.5335178	2.8642383	2.0020535	523.125
0	O=C1NC(C)=C(C(=O)N(CC)CC)C(N1)c1ccccc1	181	9	0.44444445	0.80000001	5	2.9492638	8.5353251	864	34	6	42	63.48378	1.5115185	21	8	0.18604651	6	43	3	8	0.18604651	34	0	12.642025	10.378315	7.2052331	4.9022474	0	287.36301	21	0	16	0	0	0	3	2	0	0	22	15.405413	11.413849	10.078918	6.1413937	0	0.46827638	5.4594316	104	2.1576936	1.92863	-1.92863	0.16643877	0.17574766	88.534218	30.946815	0	17.238026	0	12.949531	17.440542	58.451572	61.274521	0	0	13.566921	13.566921	0.27378201	0.81607318	0.4682166	0.087217972	0.18392685	0.5317834	0.096708879	256.44516	147.13371	27.407623	57.797699	167.10913	30.390074	1.934	-1.927	1.934	-1.927	0.16597725	0.17592113	0.81607318	0.4682166	0.087217972	0.18392685	0.5317834	0.096708879	256.44516	147.13371	27.407623	57.797699	167.10913	30.390074	0.16597725	0.17592113	17.355371	8.0222225	4.0500002	13.483584	6.1479397	3.071279	3.9474411	47.066654	28.173347	8.2538671	2	0	0	2	13	27.133842	0	0	11.365152	218.98346	37.089626	0	2.2783999	36.0215	13.213054	23.862217	36.879158	3.185575	5.9423227	0	88.215919	3.9819686	123.84026	8.1589403	47.724434	3.1243138	36.0215	13.109866	0	88.215919	46.967896	99.978043	61.439999	0.70744437	314.24286	406.19873	1.62	4.4525681	-156.06442	-1161.6365	-27.35886	-9.1250496	9.1250496	0.10448	43.286594	9.2986765	-5.7207136	30.068319	0.098998636	-2.7885966	0.6227119	3.7346325	0.6871686	-0.53674525	35.789032	3.8093078	-156.48924	-1150.5208	-31.85524	-9.4372301	9.4372301	-0.093390003	0.6012274	2695.5432	3.0627232	4.2910304	-142.83997	-1137.1965	-53.957371	-8.9996405	8.9996405	-0.11114	488.58261	329.25702	159.32559	412.98233	75.600273	636.78308	307.02042	169.93143	329.76266	0.67390245	0.32609755	0.84526616	0.15473385	1.3033273	0.62838995	327.8446	0.98861647	0.33144698	2.2878029	2.1125588	1.3171209	290.67188
0	O=C(O)CC(C)C1CCC2C3C=CC4CC(O)CCC4(C)C3CC(O)C21C	181	13	0.46153846	0.85714287	7	3.3217967	9.2270651	1669	56	0	63	78.409409	1.2445939	36	9	0.13636364	0	66	2	9	0.13636364	64	0	16.973139	15.22325	10.937948	9.9938192	0	376.53699	27	0	23	0	0	0	0	4	0	0	30	19.560114	15.560114	12.674412	10.36501	0	0.41024774	5.9068904	156	1.5959613	2.1029713	-2.1029713	0.12356485	0.18629199	132.39751	26.871401	0	0	30.972517	14.708499	0	52.207878	80.752838	0	0	0	13.566921	23.30262	0.77973604	0.45314631	0.098376445	0.22026393	0.54685366	0.12188749	292.22961	169.83026	36.869541	82.55056	204.94992	45.681019	2.105	-2.1010001	2.105	-2.1010001	0.12351544	0.18657783	0.77973604	0.45314631	0.098376445	0.22026393	0.54685366	0.12188749	292.22961	169.83026	36.869541	82.55056	204.94992	45.681019	0.12351544	0.18657783	20.280001	7.0529513	3.0563266	19.013109	6.5953379	2.8525696	4.6443658	67.692551	40.313454	10.428885	4	0	0	4	22	0	0	0	0	260.67007	14.708499	54.267685	3.8638	50.770454	7.7454643	36.799515	25.385227	26.464777	0	0	35.286369	132.07884	99.978043	10.39364	23.862217	50.770454	51.850002	12.937299	0	167.3652	7.7454643	99.978043	77.760002	0.69596761	374.78018	541.02661	3.5480001	3.71769	-204.8988	-1858.0195	-220.29529	-9.7243299	9.7243299	0.99726999	261.59583	141.5215	-1.19172	79.101089	0.095156021	-8.0780401	-0.71510488	30.073338	0.13206989	11.956253	80.205528	2.8229251	-205.5464	-1820.2728	-143.52724	-9.9359102	9.9359102	0.72066998	0.44568661	6107.7246	4.0275035	3.5187736	-193.28841	-1835.7113	-206.30856	-9.8537102	9.8537102	0.86989999	595.99164	421.42322	174.56841	431.67068	164.32094	887.09589	366.76822	246.85483	520.3277	0.70709586	0.29290411	0.72428983	0.27571014	1.4884368	0.61539155	405.48181	0.95868111	0.19983575	3.4675632	1.5940309	1.5501044	392.76562
0	ClC(c1ccccc1)C(Cl)c1cc(C=Cc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	181	14	0.5	1	7	3.5230989	9.5506401	2460	48	18	46	79.976357	1.7386163	16	7	0.14583333	18	48	3	8	0.16666667	27	0	17.032812	12.237604	9.7842522	7.2974348	1	443.28598	30	0	22	2	0	0	2	4	0	0	32	21.672998	14.518297	14.379918	10.249149	0	0.37005648	6	152	1.6901008	2.0463912	-2.0463912	0.13909757	0.12623173	2.2085397	92.697998	0	0	0	13.399102	0	28.926888	134.80394	59.163895	0	0	67.862099	0	0.79636973	0.72859979	0.17005382	0.20363027	0.27140021	0.033576455	317.80127	290.75681	67.862099	81.2612	108.30564	13.399102	2.0450001	-2.046	2.0450001	-2.046	0.1393643	0.12609971	0.79636973	0.72859979	0.17005382	0.20363027	0.27140021	0.033576455	317.80127	290.75681	67.862099	81.2612	108.30564	13.399102	0.1393643	0.12609971	24.638672	11.743802	6.5152354	19.138529	9.037569	4.9808426	5.7655258	59.156689	20.843311	11.639913	0	0	0	0	24	0	0	0	0	306.41254	81.2612	0	7.1244001	0	14.171232	0	101.87002	12.7423	0	0	211.71822	44.738026	83.810783	11.89728	14.171232	0	101.87002	22.193954	5.513495	211.71822	35.286369	78.297287	91.639999	0.83583885	399.06247	530.34863	7.7600002	5.4464917	-237.27864	-1779.7378	90.733971	-9.63342	9.63342	-1.7819099	94.132225	10.805697	-7.6283722	53.100155	0.04686565	-5.7442269	1.6301204	7.6128573	0.75499457	20.936527	60.728527	5.8609047	-235.95445	-1759.3104	113.59727	-9.6210499	9.6210499	-2.0443101	0.96747792	7933.9077	4.2305961	5.3688698	-215.87207	-1745.3519	66.87336	-9.7852697	9.7852697	-1.8433	655.37445	255.14977	400.22467	510.93991	144.43454	521.78125	818.85968	145.07491	297.0784	0.38931906	0.61068094	0.77961522	0.22038475	0.79615748	1.2494532	426.30331	1.1675022	0.10141997	3.5146554	2.3814154	1.1192948	379.6875
0	Brc1cc(Br)c(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)c(Br)c1	181	12	0.5	1	6	3.3612516	8.8751831	1378	39	15	34	59.389927	1.7467626	10	5	0.1388889	16	36	1	6	0.16666667	18	1	17.144838	8.9641018	9.1904535	3.9820509	0	512.00299	24	3	16	0	0	0	5	0	0	0	26	17.26722	10.568549	11.507239	5.6910715	0	0.43739632	5.7004399	126	1.5723728	1.5001663	-1.5001663	0.13114591	0.21656099	42.79147	45.690971	20.299505	26.509127	0	0	0	136.26932	68.134659	0	31.038883	5.6825762	0	0	0.98490351	0.64058143	0.015096512	0.015096512	0.35941854	0	370.73392	241.12543	5.6825762	5.6825762	135.29108	0	1.502	-1.501	1.502	-1.501	0.13115846	0.21652232	0.98490351	0.64058143	0.015096512	0.015096512	0.35941854	0	370.73392	241.12543	5.6825762	5.6825762	135.29108	0	0.13115846	0.21652232	18.781065	8.1314831	4.0655999	17.664324	7.6267691	3.8056469	5.6134048	49.477928	19.42207	10.313263	3	0	0	1	14	32.846104	0	0	9.4210396	286.68109	37.988766	0	5.7796841	0	39.329597	0	47.661102	2.3279202	16.663008	0	119.31269	0	173.51622	10.84817	0	66.406982	0	18.929667	34.098564	105.85911	2.7567475	170.75948	66	1.0942343	376.4165	467.90982	5.4889998	1.5060458	-185.43166	-1178.0995	206.86861	-8.6366196	8.6366196	-1.21047	73.437157	15.937043	5.1331029	49.184071	0.005913678	-2.2870152	0.40432909	4.2833247	0.4707121	3.6224763	44.050968	2.1196358	-184.81209	-1177.6199	166.20023	-8.7643995	8.7643995	-1.2074701	0.27865234	10016.589	4.4230685	2.3379905	-169.87158	-1153.735	182.12212	-8.8234701	8.8234701	-1.2468801	610.211	231.47078	378.7402	606.35443	3.8565624	347.6691	568.48907	147.26942	220.81993	0.37932909	0.62067091	0.99367994	0.006320048	0.56975228	0.93162704	373.80557	1.4362565	0.003253424	4.1186132	1.9657406	0.23492074	356.48438
0	O=C(Cc1ccc(N=Cc2ccccc2)cc1)c1ccc(N=Cc2ccccc2)cc1	181	21	0.47619048	0.90909094	11	4.1333928	9.5475969	3574	42	24	53	68.866348	1.2993652	22	7	0.125	24	56	3	9	0.16071428	29	0	17.056787	15.754112	10.166294	8.998559	0	402.49698	31	0	28	0	0	0	2	1	0	0	34	21.304909	18.890694	15.259152	12.865306	0	0.36875206	6.0874629	156	1.0619881	1.790225	-1.790225	0.093525492	0.16294627	52.932457	98.706825	0	8.458519	0	0	0	80.155045	147.05885	0	0	0	24.932074	0	0.93952101	0.6116429	0.060478959	0.060478959	0.3883571	0	387.31168	252.14597	24.932074	24.932074	160.09779	0	1.791	-1.79	1.791	-1.79	0.093244001	0.1631285	0.93952101	0.6116429	0.060478959	0.060478959	0.3883571	0	387.31168	252.14597	24.932074	24.932074	160.09779	0	0.093244001	0.1631285	24.134949	13.032024	8.0658436	15.752969	8.373724	5.1233025	4.2551942	66.951447	27.648554	12.703831	3	0	0	0	25	24.932074	0	0	0	349.79456	21.857622	0	6.6131701	0	5.6876111	34.428715	0	36.604515	52.439465	0	317.57733	0	5.513495	12.83105	23.862217	33.57106	0	12.7423	5.513495	336.44571	5.6876111	34.428715	41.790001	0.68036371	412.24377	591.59094	6.7729998	2.9558227	-200.29161	-1477.1567	124.47842	-8.9216003	8.9216003	-0.46403	92.158096	5.6861467	0.007444784	72.329788	0.019775299	-2.1402051	1.4297971	5.5626402	0.32882813	7.1299491	72.322342	2.812341	-200.50133	-1467.5807	111.89776	-8.8407803	8.8407803	-0.51976001	0.41822904	18567.291	6.7919259	2.7283363	-185.23486	-1449.0745	105.4096	-9.0288095	9.0288095	-0.56063002	772.55127	429.98166	342.56964	739.1568	33.394501	770.09711	613.19965	87.41201	156.89748	0.55657357	0.4434264	0.95677376	0.043226257	0.99682331	0.79373324	458.46634	0.94555694	0.025210937	6.9490271	1.2291452	1.1033633	425.67188
0	FC(F)(F)C(C(=O)Nc1ccc(OCC)cc1)C(F)(F)F	181	11	0.45454547	0.83333331	6	3.2792878	8.4750023	984	30	6	32	61.416927	1.919279	11	8	0.25	6	32	1	8	0.25	25	0	10.678142	7.0938582	5.725316	3.3944993	0	315.21298	21	0	12	0	6	0	1	2	0	0	21	16.259148	7.8449349	9.5528784	4.2507834	0	0.45371634	5.3923173	104	2.5801935	2.1317632	-2.1317632	0.19214222	0.16182034	19.495708	53.267513	0	8.6190128	12.949531	0	18.091003	67.767296	0	0	71.451813	0	13.566921	2.6406472	0.82360202	0.58027625	0.060509991	0.17639798	0.41972375	0.11588799	220.60135	155.42668	16.207567	47.248104	112.42278	31.040535	2.131	-2.135	2.131	-2.135	0.19239794	0.1615925	0.82360202	0.58027625	0.060509991	0.17639798	0.41972375	0.11588799	220.60135	155.42668	16.207567	47.248104	112.42278	31.040535	0.19239794	0.1615925	19.047619	7.5130072	5.9504132	15.295835	5.9623551	4.6795712	4.3428187	34.500725	22.777277	6.2657948	1	0	0	1	15	13.566921	0	0	5.6825762	206.45226	30.611359	0	3.7646	10.999887	38.788567	23.862217	20.926258	4.4107962	0	0	70.572739	0	131.08687	6.1840701	23.862217	100.76057	19.929829	5.2434282	20.767498	70.572739	26.185041	33.326015	38.330002	0.97762948	267.84946	322.42581	2.8385201	5.5677705	-236.23856	-1275.5996	-358.48117	-8.7892103	8.7892103	-0.31343001	40.224476	12.168463	-11.054517	19.746742	0.01151775	-3.3422787	0.44495723	1.842448	1.05575	6.0103483	30.801258	5.6721892	-234.97513	-1261.434	-334.90021	-8.84725	8.84725	-0.49484	0.98509663	4952.3994	3.9637456	5.5901699	-216.15076	-1229.2115	-365.33151	-8.8713102	8.8713102	-0.47349	492.08789	215.17522	276.91266	458.06274	34.025143	458.53839	591.20856	61.737446	132.67015	0.4372699	0.56273007	0.93085557	0.069144443	0.93182218	1.2014288	276.72482	1.3438337	0.0288612	4.0486307	1.2303166	0.68780506	234.5625
0	FC(F)(F)C(C(=O)Nc1[nH0]cccc1C)C(F)(F)F	181	8	0.5	1	4	2.8911171	8.226347	682	28	6	27	53.652908	1.9871447	8	6	0.22222222	6	27	1	6	0.22222222	20	0	9.4326496	5.809401	4.8911905	2.5713673	0	286.17499	19	0	10	0	6	0	2	1	0	0	19	14.844935	6.4307213	8.5317106	3.2296154	0	0.48546076	5.2479277	96	2.7550733	1.9783999	-1.9783999	0.20703714	0.15672587	29.542074	17.061544	11.190562	8.6190128	12.949531	0	18.091003	33.211121	12.254904	0	71.451813	5.6825762	13.566921	0.13689101	0.7842772	0.58309984	0.082933597	0.21572281	0.41690016	0.13278921	183.33104	136.30423	19.386389	50.426922	97.453728	31.040535	1.979	-1.9809999	1.979	-1.9809999	0.20717534	0.15648662	0.7842772	0.58309984	0.082933597	0.21572281	0.41690016	0.13278921	183.33104	136.30423	19.386389	50.426922	97.453728	31.040535	0.20717534	0.15648662	17.052631	6.1854935	4.7950053	13.26151	4.7378135	3.6293392	3.3068717	29.278343	18.901655	5.4114385	2	0	0	1	14	19.249496	0	0	5.6825762	175.28484	24.140093	0	3.06932	0	55.574097	23.862217	0	7.5963712	0	0	52.500725	0	125.41461	5.3203702	23.862217	106.54621	19.929829	3.185575	20.338671	52.500725	5.2587838	33.326015	41.990002	1.0284457	233.75795	278.25967	2.01052	4.0217233	-218.40498	-1139.3179	-301.7829	-9.3564196	9.3564196	-0.57147002	41.48777	17.455759	-11.791848	13.477956	0.005323886	-6.6906056	0.12940025	1.5557486	2.1183031	8.8635845	25.269804	4.8925929	-217.06317	-1131.3243	-292.45612	-9.8342104	9.8342104	-0.64263999	0.72640115	2827.6687	3.1433911	4.2540512	-198.17329	-1090.3362	-321.93335	-9.3643703	9.3643703	-0.71030003	423.05942	176.09183	246.96759	392.2168	30.842636	348.48575	489.2428	70.875763	140.75706	0.41623428	0.58376575	0.92709619	0.07290379	0.82372761	1.1564399	239.12605	1.4073459	0.066073999	2.8845918	1.5028092	0.74148041	203.34375
0	N(Nc1ccccc1)=C(Cc1ccccc1)C(=NNc1ccccc1)Cc1ccccc1	181	13	0.46153846	0.85714287	7	3.4735892	9.7637396	3008	42	24	58	74.945526	1.2921642	26	9	0.14754099	24	61	2	11	0.18032786	35	0	17.855646	15.961219	10.701375	9.3069477	0	418.54398	32	0	28	0	0	0	4	0	0	0	35	21.848879	19.020451	15.865306	13.232313	0	0.3597711	6.129283	158	1.3887982	1.9784207	-1.9784207	0.078267306	0.10019263	47.863274	98.706825	0	17.238026	0	0	0	53.436695	196.07846	0	26.592789	0	0	0	1	0.6276378	0	0	0.37236223	0	439.91608	276.10794	0	0	163.80812	0	1.982	-1.974	1.982	-1.974	0.078203835	0.10030395	1	0.6276378	0	0	0.37236223	0	439.91608	276.10794	0	0	163.80812	0	0.078203835	0.10030395	25.103674	14.411157	8.9506168	17.180351	9.7317228	5.9874277	5.2248259	71.016617	29.743382	13.189107	2	0	0	2	24	18.842079	0	0	18.842079	352.20395	26.798204	0	6.4079399	0	41.289951	0	0	6.37115	71.062828	0	352.86368	0	5.513495	13.52914	0	33.326015	0	6.37115	41.289951	390.60049	5.513495	0	48.779999	0.67359096	439.91608	621.36224	7.348	2.3853626	-206.69673	-1831.1636	185.91299	-8.4434795	8.4434795	0.18866999	106.32186	18.425701	1.8738207	66.698318	0.027031407	-2.7518368	0.011068169	6.0066218	1.0136486	15.15312	64.824501	2.5065765	-206.93568	-1818.8593	195.05388	-8.6000299	8.6000299	-0.037190001	0.27936217	7938.8267	4.355195	2.492305	-189.1972	-1796.6376	175.95522	-8.4776897	8.4776897	-0.00723	728.86676	423.19971	305.66708	728.86676	0	838.7818	603.38678	117.53262	235.39499	0.58062696	0.41937304	1	0	1.1508026	0.82784241	485.31064	0.95303005	0.28706393	3.5333774	2.479387	1.8931252	439.17188
0	S(C)c1[nH0][nH0](c2ccc([N+](=O)[O-])cc2)c(N)c1C(=O)OCC	181	12	0.5	1	6	3.2965429	8.6200266	1081	35	11	36	68.708618	1.9085727	14	9	0.24324325	11	37	2	9	0.24324325	24	0	12.793237	8.0165081	7.5607653	3.2784741	0	322.345	22	0	13	0	0	0	4	4	0	1	23	16.275656	8.9996357	10.489601	4.3400998	0	0.4530769	5.523562	110	1.9860328	1.9704551	-1.9704551	0.15199381	0.15811911	50.102123	51.271194	39.31274	0	0	21.408051	0	63.981224	0	19.760618	9.4210396	0	54.14909	2.503756	0.74973249	0.48031741	0.18163212	0.25026751	0.51968259	0.068635382	233.84894	149.81572	56.652843	78.060898	162.09412	21.408051	1.967	-1.971	1.967	-1.971	0.15200813	0.15829529	0.74973249	0.48031741	0.18163212	0.25026751	0.51968259	0.068635382	233.84894	149.81572	56.652843	78.060898	162.09412	21.408051	0.15200813	0.15829529	18.340265	8.203125	4.1103301	14.403587	6.3628716	3.1596189	4.1658263	42.723103	23.034899	8.1755219	2	0	0	1	10	22.987961	0	0	17.742489	172.08261	84.408585	0	2.0332999	32.897186	33.270657	10.999887	71.861267	27.047791	32.81308	0	73.329483	0	70.630226	8.2369299	41.94772	18.439579	52.056915	3.185575	7.8414154	103.46992	28.671722	97.236732	115.96	0.84958279	311.90985	379.41565	2.48	3.7217312	-180.21873	-1149.7142	17.048901	-8.49405	8.49405	-1.48699	52.066456	11.076386	-5.2428775	33.202591	0.10841618	-3.1368392	1.7860997	3.3819211	0.54926056	2.5110421	38.445469	3.6989954	-182.21149	-1142.2493	-4.2455401	-9.3567495	9.3567495	-1.41343	1.0125823	5337.3569	4.06914	3.5006378	-163.11794	-1118.401	-12.21006	-8.83535	8.83535	-1.72082	548.20697	333.47766	214.72932	425.03476	123.17223	655.95056	423.23151	118.74833	232.71904	0.60830611	0.39169389	0.77531803	0.22468199	1.1965381	0.77202868	320.70892	1.1594492	0.029901393	3.661665	2.1880422	0.63317585	278.01562
0	O=[N+]([O-])c1ccc(cc1)C=CC1OC(=O)c2ccccc2C1	181	13	0.46153846	0.85714287	7	3.4793708	8.579011	1193	33	12	35	53.93232	1.5409235	13	3	0.081081077	12	37	3	4	0.10810811	22	0	11.638166	9.5579596	6.8485665	5.6158609	0	295.29401	22	0	17	0	0	0	1	4	0	0	24	15.526733	11.242276	10.63103	7.7491498	0	0.46637034	5.5849624	114	1.4111384	1.5715148	-1.5715148	0.18748039	0.19321299	43.950432	55.852207	0	0	0	21.408051	0	41.181789	61.274521	0	0	0	47.497971	2.503756	0.73906493	0.55708975	0.18270895	0.2609351	0.44291028	0.078226149	202.25896	152.45804	50.001724	71.409775	121.21069	21.408051	1.575	-1.571	1.575	-1.571	0.18730159	0.19350731	0.73906493	0.55708975	0.18270895	0.2609351	0.44291028	0.078226149	202.25896	152.45804	50.001724	71.409775	121.21069	21.408051	0.18730159	0.19350731	16.84375	7.7134986	4.3083901	11.660617	5.2377048	2.8846698	2.7761304	42.896309	18.34169	8.1252947	1	0	0	0	16	13.566921	0	0	0	193.00562	57.842854	0	3.3896699	0	14.83108	17.468536	50.935009	33.418941	18.868406	0	158.78867	17.643185	2.7567475	8.1479902	41.94772	0	50.935009	16.025373	2.7567475	177.65706	25.388649	0	72.120003	0.77315414	273.66873	381.93417	4.2410002	7.7593541	-166.51138	-1022.6596	-10.30497	-9.8948698	9.8948698	-1.26745	65.968857	11.683619	-1.1446673	48.523426	0.037990704	-8.2648611	1.2972225	3.8881559	0.19000907	0.53844213	49.668095	7.718049	-166.85793	-1015.7979	1.51981	-9.9617004	9.9617004	-1.3009599	1.3827491	6374.1128	4.6460361	7.7015371	-153.83286	-1002.3898	-24.34643	-10.05219	10.05219	-1.33428	527.30103	290.6626	236.63844	388.68594	138.61507	457.79358	371.75897	54.024151	86.034592	0.55122703	0.44877294	0.73712343	0.26287654	0.8681826	0.70502234	301.71457	1.0670063	0.010574461	4.3172631	1.4406774	0.44395366	276.75
0	O=C1C=C2CC(OC(=O)C)CCC2(C)C2CCC3(C)C(=O)CCC3C12	181.5	12	0.5	1	6	3.2486496	8.9981813	1360	51	0	53	68.735184	1.2968901	28	5	0.089285716	0	56	4	5	0.089285716	52	0	15.469492	13.836499	9.7094479	8.6572495	1	344.45099	25	0	21	0	0	0	0	4	0	0	28	17.982763	14.275657	11.753692	9.2051439	0	0.43513325	5.8073549	146	1.5757287	1.5984938	-1.5984938	0.16221821	0.19503847	138.34903	13.4357	8.458519	8.458519	0	14.708499	0	64.462784	39.703896	0	0	0	40.700764	2.503756	0.82492059	0.44552436	0.13061348	0.17507939	0.55447567	0.044465911	272.86844	147.3712	43.204517	57.913017	183.41026	14.708499	1.599	-1.599	1.599	-1.599	0.16197623	0.19512194	0.82492059	0.44552436	0.13061348	0.17507939	0.55447567	0.044465911	272.86844	147.3712	43.204517	57.913017	183.41026	14.708499	0.16197623	0.19512194	18.367348	6.2696295	2.7493491	15.862893	5.3799267	2.34782	3.4136479	58.838203	35.399796	9.4647932	3	0	0	0	18	40.700764	0	0	0	231.98598	34.129295	0	3.6289999	0	19.120686	89.055183	0	13.232388	3.185575	0	17.643185	132.07884	99.978043	9.2653999	82.58654	0	13.232388	9.6542244	0	149.72202	19.120686	99.978043	60.439999	0.71817386	330.78146	479.62064	2.0769999	5.0356221	-188.94191	-1547.2388	-167.77374	-10.062	10.062	-0.13369	81.969261	23.251722	-3.3583336	41.9095	0.15860349	-6.92802	0.39659649	8.159811	0.19509496	8.0930281	45.267834	4.1499047	-189.50215	-1520.0874	-125.86275	-10.34713	10.34713	-0.34915	0.82273412	5458.7676	3.9809213	4.7295837	-177.60806	-1524.6747	-168.11031	-10.25267	10.25267	-0.23429	566.32776	417.88669	148.44109	472.51804	93.809738	668.20081	237.3573	269.44559	430.84351	0.7378884	0.2621116	0.83435434	0.16564566	1.1798835	0.41911647	361.84344	1.0104907	0.10942068	3.6585629	1.4944546	1.2102087	340.875
0	O=C1C(C)=Cc2cc3ccccc3cc2C=C1C	181.5	8	0.375	0.60000002	5	2.8164577	8.0613413	553	33	10	32	37.210163	1.1628176	14	2	0.05882353	11	34	3	2	0.05882353	20	0	10.52705	10.118802	6.0908756	5.8867512	1	234.29799	18	0	17	0	0	0	0	1	0	0	20	12.698306	11.698306	8.6478672	8.0705166	0	0.53921634	5.321928	98	1.7451973	0.85167009	-0.85167009	0.21694337	0.33739296	25.592316	34.123089	0	8.458519	0	0	0	99.766205	49.019615	0	0	0	13.566921	0	0.94114816	0.70426881	0.058851849	0.058851849	0.29573119	0	216.95975	162.35275	13.566921	13.566921	68.173927	0	0.85299999	-0.84899998	0.85299999	-0.84899998	0.21688159	0.33804476	0.94114816	0.70426881	0.058851849	0.058851849	0.29573119	0	216.95975	162.35275	13.566921	13.566921	68.173927	0	0.21688159	0.33804476	13.005	5.1747918	2.5246549	8.7901516	3.4086771	1.6314193	1.6645994	40.057102	16.262897	7.3509598	1	0	0	0	16	13.566921	0	0	0	198.53609	8.458519	0	4.2291002	0	5.6876111	23.862217	0	6.37115	6.37115	0	111.00504	35.286369	66.652031	7.6257	23.862217	0	0	12.7423	5.1459289	105.85911	40.97398	66.652031	17.07	0.67448968	230.52667	347.37076	4.1230001	2.9933574	-116.57325	-744.02631	33.61763	-8.6496897	8.6496897	-0.82005	65.939056	10.568768	0.34706283	43.870174	0.48482633	-2.6094592	0.022983693	4.1889954	0.13236129	6.8033123	43.523109	3.1383317	-116.74262	-741.00793	25.382891	-8.6520205	8.6520205	-0.79653001	0.48815605	2548.1394	3.2978227	2.6319292	-109.37981	-733.33691	25.415331	-8.7638502	8.7638502	-0.81351	453.89682	240.14308	213.75374	429.13135	24.765469	204.84204	181.47693	26.389334	23.365118	0.52906972	0.47093025	0.94543809	0.054561891	0.45129651	0.39981979	261.66827	0.93971747	0.022558922	3.2635109	1.8596194	0.4901672	249.32812
0	OC1=CC(=NNc2ccccc2)C2(C)CCC1C2(C)C	181.5	9	0.44444445	0.80000001	5	3.0236998	8.3444815	783	37	6	42	56.882969	1.3543564	22	6	0.13636364	6	44	2	7	0.15909091	36	0	12.350093	10.955666	7.2480063	6.3271856	0	270.37601	20	0	17	0	0	0	2	1	0	0	22	14.380469	11.966255	9.4493256	7.5554786	0	0.49991596	5.4594316	112	1.664705	1.2942958	-1.2942958	0.16757546	0.28104401	66.414955	40.750385	0	8.6190128	10.324173	0	0	54.167339	93.007744	0	13.296394	0	0	7.7675405	0.93853623	0.57156587	0.02638901	0.061463781	0.4284341	0.03507477	276.25583	168.23901	7.7675405	18.091713	126.10853	10.324173	1.295	-1.294	1.295	-1.294	0.16756757	0.28129831	0.93853623	0.57156587	0.02638901	0.061463781	0.4284341	0.03507477	276.25583	168.23901	7.7675405	18.091713	126.10853	10.324173	0.16756757	0.28129831	14.917356	5.3252597	2.390625	12.023964	4.2401662	1.8865107	2.5491803	47.591446	24.710554	8.0254202	2	0	0	2	14	9.4210396	0	0	9.4210396	216.90184	21.857622	13.566921	4.3525	0	20.644976	0	25.385227	4.4107962	21.906435	0	105.85911	37.736813	102.73479	8.2823496	0	16.663008	29.796022	5.2434282	20.644976	143.59592	2.7567475	99.978043	44.619999	0.68045443	294.34753	397.34622	3.983	2.3185956	-139.23976	-989.75146	60.324581	-8.84237	8.84237	-0.08021	411.39499	220.74364	-0.54488206	98.981804	0.55354148	-2.5222685	-0.99609315	71.588959	0.22341444	21.67025	99.297264	1.2711971	-139.45567	-999.60614	128.71365	-5.96948	5.96948	-2.3089199	0.61496156	3164.0967	3.4209034	1.6841677	-128.77437	-996.88623	35.532669	-8.8665199	8.8665199	0.28692001	507.50775	328.43964	179.06812	457.68997	49.817772	425.32935	231.71414	149.37154	193.6152	0.64716184	0.35283819	0.90183842	0.098161593	0.83807456	0.45657259	303.11575	0.94248712	0.17600332	3.1411648	1.5489987	1.3178049	286.875
0	s1cccc1C=C1C(=O)OC(OC1=O)(C)C	181.5	8	0.5	1	4	2.828614	7.7004457	431	21	5	26	42.938404	1.6514771	10	3	0.11111111	5	27	3	4	0.14814815	19	0	9.6671391	6.809401	5.5769162	3.032692	0	238.263	16	0	11	0	0	0	0	4	0	1	17	11.759149	7.6378284	7.4779639	3.8914115	0	0.56510133	5.0874629	84	1.9423867	1.466736	-1.466736	0.20592618	0.18968849	29.857702	12.796158	2.2085397	20.869162	0	0	29.416998	49.750259	28.694408	14.230966	0	0	32.141354	0	0.72014546	0.56743878	0.14611995	0.27985451	0.43256119	0.13373457	158.4072	124.81699	32.141354	61.558353	95.14856	29.416998	1.465	-1.467	1.465	-1.467	0.20614335	0.18950239	0.72014546	0.56743878	0.14611995	0.27985451	0.43256119	0.13373457	158.4072	124.81699	32.141354	61.558353	95.14856	29.416998	0.20614335	0.18950239	12.456747	4.704	3.0297265	10.1092	3.7600734	2.3942974	2.3757083	32.135929	18.96007	6.0660362	2	0	0	0	10	27.133842	0	0	0	151.28925	34.424511	0	1.9676	0	15.490929	69.724205	0	1.3584013	3.185575	0	51.102379	17.643185	97.929718	5.8558998	69.724205	0	0	4.5439763	0	51.102379	33.134113	97.929718	52.599998	0.8413744	219.96555	283.18307	2.839	4.0086174	-131.01183	-735.89679	-111.29348	-9.7154903	9.7154903	-1.4329799	39.851166	15.467897	-5.0882888	13.660912	0.045384273	-1.7231934	-0.076292254	0.81976974	0.362077	9.9334955	18.749201	4.2041464	-132.88226	-731.35455	-114.65787	-9.8447704	9.8447704	-1.4133199	0.41215244	2136.9165	2.9947836	3.8872225	-122.17412	-719.09686	-115.45698	-9.9407301	9.9407301	-1.58752	419.51358	247.53957	171.97401	320.17999	99.333572	362.64548	252.28587	75.565559	110.35959	0.59006327	0.4099367	0.76321727	0.23678274	0.86444277	0.60137713	235.87454	1.1409526	0.087354369	3.0050092	1.257207	0.88815367	208.82812
0	Brc1ccc(cc1)c1oc(cc1)C=C1C(=O)OC(OC1=O)(C)C	181.5	13	0.46153846	0.85714287	7	3.4457119	8.7229471	1283	34	11	36	56.915073	1.5809743	13	4	0.10526316	11	38	3	5	0.13157895	24	0	14.046655	10.041451	7.6743746	5.059401	0	377.19	23	1	17	0	0	0	0	5	0	0	25	16.61252	11.491199	10.838137	6.7659864	0	0.45137304	5.643856	124	1.5029162	1.8255781	-1.8255781	0.16551912	0.24945991	30.053064	29.857702	19.125578	1.1085443	0	0	29.416998	98.769875	68.134659	0	0	0	32.141354	2.503756	0.79408634	0.64783728	0.11135913	0.20591365	0.35216275	0.094554514	247.04942	201.54964	34.645111	64.062111	109.56189	29.416998	1.824	-1.825	1.824	-1.825	0.16557017	0.24931507	0.79408634	0.64783728	0.11135913	0.20591365	0.35216275	0.094554514	247.04942	201.54964	34.645111	64.062111	109.56189	29.416998	0.16557017	0.24931507	17.811199	7.0869246	4.3456788	14.351491	5.6505446	3.4373269	3.5258148	45.648308	23.165691	8.7330599	2	0	0	0	14	27.133842	0	0	0	220.87904	53.845306	0	4.0019002	0	15.490929	69.724205	0	5.4488211	12.692922	0	117.54861	17.643185	112.60612	8.6808004	79.231552	0	0	8.6343956	11.689501	105.85911	33.134113	112.60612	65.739998	0.90796608	311.11154	415.423	4.6609998	4.1799808	-186.84068	-1172.1423	-101.57596	-9.0563402	9.0563402	-1.70722	53.08268	15.271852	-9.4222383	25.914513	0.060558524	-2.5159321	-0.12646508	2.5665908	0.28256813	9.3956289	35.33675	4.1232233	-187.07248	-1161.8234	-121.4866	-9.0638399	9.0638399	-1.52792	0.94109845	9564.6055	5.0356255	3.7324615	-174.95676	-1152.1885	-117.03964	-9.1345701	9.1345701	-1.6574	567.2182	265.30353	301.9147	466.37439	100.84382	483.91364	550.99432	36.611176	67.080696	0.46772742	0.53227258	0.82221335	0.17778663	0.85313487	0.97139746	335.1344	1.2366252	0.029259296	4.4213319	1.3639977	0.75628424	305.01562
0	S(Cc1ccc([N+](=O)[O-])cc1)C(N)[N+].O=C([O-])C(=O)C1(C)CCC(C(=O)O)C1(C)C	181.5	9	0.55555558	1.25	4	2.8135436	8.5114317	735	46	6	57	98.975777	1.7364171	27	13	0.22807017	6	57	4	13	0.22807017	47	0	17.938541	12.085422	10.207644	6.2640724	1	441.505	30	0	19	0	0	0	3	7	0	1	30	23.275656	12.991199	13.734794	7.29706	0	0.35335934	5.9068904	148	0.0000000141	3.4904654	-3.4904654	0.077680781	0.15520284	103.43336	21.089579	18.973885	8.458519	45.794247	38.646076	0	19.611166	100.51346	0	0	6.6511192	61.064888	36.006817	0.59116578	0.48636785	0.2253653	0.40883425	0.51363218	0.18346895	272.07996	223.84744	103.72282	188.16315	236.39566	84.440323	3.4949999	-3.49	3.4949999	-3.49	0.07753934	0.15530086	0.59116578	0.48636785	0.2253653	0.40883425	0.51363218	0.18346895	272.07996	223.84744	103.72282	188.16315	236.39566	84.440323	0.07753934	0.15530086	28.033333	11.743802	7.2592592	23.896315	9.9528475	6.1269999	7.9278789	63.257412	34.904591	11.137035	4	2	1	3	17	40.700764	27.133842	17.742489	17.742489	242.23323	78.506119	44.876331	0.1831	108.47771	21.9827	73.504951	76.320236	7.5963712	0	0	70.572739	37.736813	152.1879	10.77227	121.35561	0	113.62822	5.1038752	35.653934	125.54311	14.897083	132.19759	193.98	0.81436008	460.2431	542.1496	2.1470001	6.4019022	-254.104	-1920.2296	-172.4742	-8.9249296	8.9249296	-1.97869	70.460915	15.000881	-34.543537	31.200594	0.14815927	-55.16922	1.8168755	9.4136877	17.227224	12.880715	65.744133	8.947526	-256.34497	-1891.5647	-97.798126	-8.2174196	8.2174196	-2.1011801	1.7937243	14877.329	5.8048992	5.2260942	-233.88164	-1879.7872	-183.4722	-9.2940702	9.2940702	-2.01966	683.69623	401.72052	281.97568	414.71024	268.98596	1404.0132	984.09515	119.74483	419.91809	0.58757168	0.41242832	0.6065709	0.39342907	2.0535629	1.4393749	446.76105	1.1228867	0.053196207	5.2303147	1.4578861	1.2063357	393.1875
0	Clc1ccc(cc1)C=1OC(=O)C(N=1)=Cc1ccccc1	181.5	12	0.5	1	6	3.2924817	8.3212328	873	27	12	30	47.987438	1.5995812	10	2	0.0625	12	32	3	3	0.09375	17	0	11.171106	8.7735023	6.4359336	4.809401	0	283.71399	20	0	16	1	0	0	1	2	0	0	22	13.949383	10.53517	9.7203465	6.932653	0	0.49991596	5.4594316	104	1.490081	1.3338071	-1.3338071	0.23887436	0.19273943	6.7282863	42.653858	6.6995511	12.949531	0	0	14.708499	63.483059	90.856468	0	0	5.6825762	16.070677	0	0.85967207	0.67771649	0.083720289	0.14032792	0.32228351	0.056607619	223.37076	176.09277	21.753254	36.461754	83.739731	14.708499	1.335	-1.335	1.335	-1.335	0.23895131	0.19250937	0.85967207	0.67771649	0.083720289	0.14032792	0.32228351	0.056607619	223.37076	176.09277	21.753254	36.461754	83.739731	14.708499	0.23895131	0.19250937	14.917356	6.8400002	3.8144045	10.81487	4.8675213	2.6776109	2.6320803	39.711929	15.54607	7.877461	2	0	0	0	14	19.249496	0	0	0	196.60371	36.861336	0	3.7107999	0	12.560065	34.862103	0	6.37115	19.542276	0	162.28926	17.643185	39.148643	7.8839998	34.862103	16.78553	0	9.1278973	3.5006065	158.78867	30.203249	39.148643	38.66	0.79026592	259.83252	359.0108	4.5380001	2.0360067	-147.65773	-857.53302	28.31004	-9.2937498	9.2937498	-1.29847	56.207417	13.983972	0.43048093	34.51778	0.011455243	-1.0380261	-0.29433176	2.6656573	0.21982954	5.3228831	34.087299	2.1627431	-147.04597	-853.38812	0.14214	-9.30303	9.30303	-1.33964	0.41104236	5269.7944	4.3097935	1.5567405	-135.03406	-838.5321	9.6821203	-9.2649498	9.2649498	-1.32587	513.34314	242.21286	271.13031	452.89621	60.446964	323.35419	361.95895	28.917437	38.604778	0.47183421	0.52816582	0.8822484	0.11775157	0.62989867	0.70510131	289.17764	1.0935078	0.031454634	4.1379056	1.2651333	0.73387635	259.45312
0	S(Sc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	181.5	13	0.46153846	0.85714287	7	3.4913173	8.2843342	980	27	12	28	55.586388	1.9852282	8	5	0.1724138	12	29	2	5	0.1724138	15	0	11.595713	6.6188021	7.5449896	3.6427345	1	308.33801	20	0	12	0	0	0	2	4	0	2	21	14.53517	7.9662552	9.5585508	5.2659864	0	0.48464775	5.3923173	98	1.6090429	1.3017089	-1.3017089	0.20833538	0.19845417	57.388817	42.179157	0	0	0	13.399102	0	49.019615	43.473358	0	0	0	67.862099	0	0.70269078	0.58668888	0.24828613	0.29730925	0.41331109	0.049023114	192.06094	160.35507	67.862099	81.2612	112.96708	13.399102	1.304	-1.3	1.304	-1.3	0.20782208	0.19846153	0.70269078	0.58668888	0.24828613	0.29730925	0.41331109	0.049023114	192.06094	160.35507	67.862099	81.2612	112.96708	13.399102	0.20782208	0.19846153	16.371881	7.8520408	5.0578513	13.417765	6.3631907	4.0651479	4.2689896	37.662346	13.537656	7.7272844	0	0	0	0	14	0	0	0	0	186.36659	81.2612	0	3.8464	0	14.171232	0	101.87002	0	3.1014678	0	141.14548	0	65.876991	7.7908802	14.171232	0	104.97148	0	5.513495	141.14548	0	60.363499	91.639999	0.91707993	273.32214	336.21716	4.974	4.5515294	-161.46378	-919.72809	70.924309	-9.8769903	9.8769903	-2.80124	43.498547	6.2431989	-3.5226676	35.84433	0.004168422	-11.833684	1.3392782	3.7359338	0.71137983	-3.6683624	39.366997	4.785326	-164.74141	-923.30365	86.267838	-10.6009	10.6009	-2.1152599	1.3937535	4655.877	3.8858607	4.2994437	-147.84531	-892.57135	53.868599	-10.14358	10.14358	-3.0650899	489.19568	221.18524	268.01044	318.40225	170.79343	288.42557	348.41357	46.825191	59.98801	0.45214063	0.54785937	0.65086889	0.34913111	0.58959138	0.71221715	289.16785	1.2408748	0.070346691	3.3675573	1.6147261	0.8931756	248.48438
0	BrC(c1[nH0]cccc1)C(Br)c1ccccc1[N+](=O)[O-]	181.5	9	0.44444445	0.80000001	5	2.9981515	8.2163019	694	29	12	29	53.55645	1.8467742	10	4	0.13333334	12	30	1	4	0.13333334	17	0	12.912349	7.2735028	7.3650565	4.0267091	1	386.043	19	2	13	0	0	0	2	2	0	0	20	13.828063	8.5436058	9.1090612	5.5580783	0	0.5023343	5.321928	94	1.9786299	1.2454171	-1.2454171	0.22110038	0.20773987	39.740131	44.850674	0	0	0	6.6995511	0	24.509808	136.26932	0	0	0	39.613625	0	0.84122092	0.68702215	0.13581049	0.15877908	0.31297788	0.022968596	245.36992	200.39275	39.613625	46.313175	91.290352	6.6995511	1.245	-1.245	1.245	-1.245	0.22088353	0.20803213	0.84122092	0.68702215	0.13581049	0.15877908	0.31297788	0.022968596	245.36992	200.39275	39.613625	46.313175	91.290352	6.6995511	0.22088353	0.20803213	15.39	7.1358023	3.7616327	14.449275	6.6749797	3.5086291	5.0762429	39.451931	16.08807	8.0357265	1	0	0	0	14	5.6825762	0	0	0	228.94966	47.330151	0	4.7529998	0	23.871145	0	50.935009	5.9423227	0	0	140.71664	8.5606508	94.664932	8.0891399	7.0856161	16.78553	50.935009	14.502974	2.7567475	140.71664	0	91.908188	58.709999	1.0561943	291.68311	365.50375	4.29	7.4689908	-154.32242	-940.61469	84.33416	-10.06543	10.06543	-0.66890001	64.867653	15.600441	-0.41613093	35.378384	0.16394705	-6.1109877	1.5400349	4.1371217	0.33513117	8.0477247	35.794514	7.7872596	-154.03981	-936.1723	86.807114	-10.02506	10.02506	-0.91005999	1.5886908	3231.3345	2.8931644	7.5648532	-143.5011	-933.10107	62.366741	-9.9592304	9.9592304	-1.04717	475.86194	206.53053	269.33142	423.70102	52.160942	257.13049	335.31763	62.800892	78.187111	0.43401355	0.56598645	0.8903864	0.1096136	0.54034686	0.70465314	296.60886	1.4013245	0.26860002	2.4785974	1.6869211	1.2845737	275.48438
0	Brc1cc(cc(Br)c1O)C=O	182	6	0.33333334	0.5	4	2.2942727	6.6197801	148	15	6	15	26.951874	1.7967917	4	2	0.13333334	6	15	1	2	0.13333334	8	0	8.5154343	3.7320509	4.3666458	1.9433757	1	279.91501	11	2	7	0	0	0	0	2	0	0	11	8.4307213	4.4307213	5.1470656	2.7079082	0	0.68403846	4.4594316	52	2.5218682	0.8184697	-0.8184697	0.26562142	0.43694353	6.7129555	8.5307722	12.723906	18.504883	10.324173	0	0	111.75951	0	0	0	0	13.566921	7.7675405	0.83327967	0.70089793	0.1123513	0.16672033	0.29910207	0.05436904	158.23203	133.09396	21.334461	31.658634	56.796688	10.324173	0.81699997	-0.81999999	0.81699997	-0.81999999	0.26560587	0.43658537	0.83327967	0.70089793	0.1123513	0.16672033	0.29910207	0.05436904	158.23203	133.09396	21.334461	31.658634	56.796688	10.324173	0.26560587	0.43658537	9.090909	3.5999999	1.9753087	10.416866	4.1844549	2.3250844	3.9626279	22.691172	7.9108281	4.8828626	2	0	0	1	8	13.566921	0	0	0	147.63812	8.458519	13.566921	2.8763001	25.385227	0	20.14522	0	27.047791	0	0	41.396576	0	97.151619	5.0342302	23.862217	25.385227	0	8.4290028	6.110209	35.286369	0	112.05341	37.299999	1.2667254	189.89066	220.97528	3.191	1.1911293	-99.658501	-400.8222	-38.444752	-9.7460098	9.7460098	-0.89933997	24.512587	2.0776291	0.71376902	20.546494	0.0000706	-3.3482704	0.59998143	1.2881196	0.032287285	0.000292536	19.832724	1.4224725	-99.334923	-400.2742	-48.426022	-9.6401396	9.6401396	-0.96539003	0.25877875	2184.7842	2.7937734	1.6053594	-94.737091	-395.28662	-37.660641	-9.7281303	9.7281303	-0.81528997	360.37555	109.48908	250.88646	297.59409	62.781452	89.452583	205.7269	141.39737	116.27431	0.30381942	0.69618058	0.8257888	0.17421119	0.24822046	0.57086807	191.01343	1.6222548	0.000000418	2.0433741	1.5099401	0.001320655	172.54688
0	O=[N+]([O-])c1cc(ccc1O)c1ccc(O)cc1	182	9	0.44444445	0.80000001	5	2.9655745	7.8695564	524	25	12	26	42.66256	1.6408676	9	4	0.14814815	12	27	1	4	0.14814815	14	0	8.6995888	6.5414519	4.8453698	3.809401	0	231.207	17	0	12	0	0	0	1	4	0	0	18	12.413849	7.8364987	8.075387	5.432653	0	0.54234898	5.1699252	86	1.9087243	1.5011783	-1.5011783	0.20052131	0.2396998	12.254904	42.344257	0	8.458519	20.648346	0	6.6995511	41.181789	36.764713	0	0	0	33.931049	15.535081	0.64734799	0.58494943	0.22709823	0.35265198	0.4150506	0.12555377	141.00418	127.41263	49.466129	76.814026	90.405579	27.347897	1.5	-1.501	1.5	-1.501	0.20066667	0.23984011	0.64734799	0.58494943	0.22709823	0.35265198	0.4150506	0.12555377	141.00418	127.41263	49.466129	76.814026	90.405579	27.347897	0.20066667	0.23984011	13.432098	5.7600002	3.2632675	9.2655277	3.8715217	2.1481593	2.1100996	31.429136	11.094863	6.0552363	2	0	0	2	10	0	0	0	0	119.10458	57.547638	27.133842	2.6730001	50.770454	7.0856161	0	50.935009	0	0	0	129.87344	0	13.243604	6.1862001	7.0856161	50.770454	50.935009	10.486856	9.1278973	123.50229	0	0	86.279999	0.81185001	217.81821	284.79028	3.22	6.7285628	-136.38182	-734.28247	-32.160759	-9.1556597	9.1556597	-0.66851997	55.138016	4.4661245	0.89783388	34.707729	0.040955488	-7.5191121	-0.099905245	3.7301588	0.3290759	12.292953	33.809895	6.789578	-136.73473	-731.76819	-34.410881	-9.0206203	9.0206203	-0.78975999	1.4412677	2707.9077	3.4222872	6.7261677	-125.49522	-717.2431	-48.322811	-9.2006998	9.2006998	-0.74839002	431.46518	205.83499	225.63017	250.56219	180.90297	308.75247	338.6709	19.795193	29.918419	0.4770605	0.5229395	0.58072406	0.41927594	0.71559078	0.7849322	233.3885	1.1346712	0.057940502	3.108233	1.4398803	0.74817759	203.76562
0	Clc1ccccc1C=NN=C1SC(=NN1c1ccccc1)C(=O)c1ccc(OC)cc1	182	16	0.5	1	8	3.7184391	9.6225481	2921	47	18	48	84.549408	1.761446	17	7	0.13725491	18	51	4	9	0.17647059	29	0	18.046892	13.082904	10.50889	6.3480763	0	448.93399	31	0	23	1	0	0	4	2	0	1	34	21.631182	15.518297	15.152199	9.1742344	0	0.36875206	6.0874629	160	1.3213199	2.0023925	-2.0023925	0.10974628	0.17374811	33.934483	104.41555	0	8.6756124	21.625143	0	0	105.54494	103.11137	9.4210396	18.842079	0	13.566921	2.503756	0.91059732	0.6000132	0.038114607	0.089402668	0.39998677	0.051288061	383.94507	252.99011	16.070677	37.69582	168.65079	21.625143	2.0039999	-2.0020001	2.0039999	-2.0020001	0.10978044	0.17382617	0.91059732	0.6000132	0.038114607	0.089402668	0.39998677	0.051288061	383.94507	252.99011	16.070677	37.69582	168.65079	21.625143	0.10978044	0.17382617	24.134949	11.92344	6.3208814	17.843967	8.7203035	4.5861535	5.0195103	62.899483	27.458519	12.477636	4	0	0	0	20	41.83004	0	0	0	319.74774	47.962582	0	5.2866001	14.001679	7.5025969	17.214357	0	30.233366	85.372887	0	232.862	0	79.368362	12.80935	23.862217	60.988911	3.0017917	11.614578	6.2573543	229.36139	7.5025969	123.96641	66.620003	0.79898405	421.6409	561.88104	8.2340002	3.7932875	-225.92467	-1672.4091	139.59138	-8.3225203	8.3225203	-0.88422	105.57488	28.702204	1.1149976	68.049316	0.027613292	-3.087121	-0.74067068	6.9872465	0.46316028	2.5491774	66.934319	2.615505	-226.93239	-1673.2509	83.10791	-8.7684498	8.7684498	-0.66159999	0.67256361	11464.721	5.0534792	3.1645484	-204.71146	-1632.9707	122.27247	-8.56604	8.56604	-1.02535	734.06726	380.47992	353.58734	677.49738	56.569912	762.48181	707.88184	26.892588	54.599922	0.51831752	0.48168248	0.92293632	0.077063665	1.0387083	0.96432835	445.08383	1.0981835	0.077477694	4.5087914	2.9685645	1.2550138	408.79688
0	O=C(O)C(C)C(O)(c1ccccc1)c1ccccc1	182	8	0.5	1	4	2.7471521	8.2517881	634	32	12	35	46.77002	1.3362862	16	7	0.19444445	12	36	1	7	0.19444445	23	0	10.653528	9.350853	6.1274056	5.4760675	0	256.30099	19	0	16	0	0	0	0	3	0	0	20	13.880469	10.880469	9.0644026	7.4097023	0	0.5023343	5.321928	96	2.2024612	1.6373187	-1.6373187	0.16238582	0.23117433	17.061544	42.653858	0	0	20.648346	14.708499	0	4.4170794	141.29672	0	0	0	13.566921	15.535081	0.76116449	0.64773452	0.1078299	0.2388355	0.35226551	0.1310056	205.4292	174.8158	29.102001	64.458847	95.07225	35.356846	1.638	-1.6390001	1.638	-1.6390001	0.16239317	0.23123856	0.76116449	0.64773452	0.1078299	0.2388355	0.35226551	0.1310056	205.4292	174.8158	29.102001	64.458847	95.07225	35.356846	0.16239317	0.23123856	15.39	6.6352043	3.1911356	11.162408	4.718883	2.234782	2.772321	41.234688	18.449312	7.4488897	3	0	0	3	15	0	0	0	0	194.11902	14.708499	40.700764	2.9547	25.385227	7.7454643	23.862217	25.385227	10.781946	0	0	176.43184	0	33.326015	7.2799602	23.862217	25.385227	29.796022	6.37115	0	176.43184	7.7454643	33.326015	57.529999	0.71237504	269.88803	359.78378	3.322	4.2154603	-140.04623	-945.60046	-78.2565	-9.4085999	9.4085999	0.03097	63.306786	9.1098604	-0.65137315	44.961655	0.008665319	-3.5573101	0.66911834	8.2027369	0.85971928	0.35475245	45.613026	4.3395329	-140.36594	-930.93994	-54.069351	-9.2055597	9.2055597	-0.19584	0.58009923	2207.3384	2.9346702	4.2337475	-131.07559	-928.12994	-77.043839	-9.5188398	9.5188398	-0.11243	458.47986	260.94052	197.53934	368.89856	89.581284	427.42056	323.76697	63.401184	103.6536	0.56914282	0.43085718	0.8046124	0.19538762	0.93225592	0.70617491	277.84528	0.97988433	0.27909517	2.3802526	1.9400375	1.2574745	261.5625
0	[I-].O=C1c2ccccc2[N+]([O-])=C1c1[nH0+](C)cccc1	182	8	1	0	0	2.7692015	8.0733004	545	31	12	30	51.850002	1.7283334	11	2	0.064516127	12	31	2	2	0.064516127	17	0	12.365189	8.1188021	5.6289568	3.8660254	0	366.15799	19	0	14	0	0	1	2	2	0	0	20	12.698306	9.5436058	8.6983776	5.5580783	0	0.5023343	5.321928	98	0.0000000621	2.437844	-2.437844	0.13538703	0.41019851	36.764713	42.653858	29.712614	16.745916	6.6995511	15.158071	6.6995511	24.509808	24.509808	0	0	0	13.566921	75.053574	0.59880883	0.47125021	0.30341756	0.40119117	0.52874982	0.097773626	174.89671	137.64012	88.620499	117.17767	154.43428	28.557173	2.438	-2.438	2.438	-2.438	0.13535684	0.41017228	0.59880883	0.47125021	0.30341756	0.40119117	0.52874982	0.097773626	174.89671	137.64012	88.620499	117.17767	154.43428	28.557173	0.13535684	0.41017228	15.39	6.1854935	2.6122448	12.689584	5.041656	2.1100733	3.3671849	41.128723	16.581278	8.4269629	2	1	1	0	10	30.532444	58.088055	0	0	167.06697	28.557173	0	-1.2983	71.770172	12.490945	0	26.836138	29.804539	0	0	140.71664	0	35.653934	6.6067901	99.678978	0	26.836138	5.9423227	2.7567475	140.71664	8.4443588	32.897186	49.700001	1.0159202	292.0744	360.42004	4.1529999	6.0231137	-144.87314	-891.22876	103.04286	-7.8509498	7.8509498	-1.82259	60.618008	25.717342	-8.214921	25.339283	0.049830269	-50.501926	-0.64852923	3.0877697	8.4345798	7.0723114	33.554207	5.6332145	-144.85353	-886.70526	85.441139	-8.17628	8.17628	-1.7958601	3.9738781	4261.8833	3.4116662	14.81391	-131.18666	-859.0885	61.793869	-5.3534002	5.3534002	-2.4133401	504.21194	290.91815	213.29381	343.52731	160.68465	709.25848	520.01031	77.624344	189.24815	0.57697588	0.42302409	0.6813153	0.31868473	1.4066672	1.0313327	309.23355	1.3798571	0.11996534	3.1068609	1.4771253	1.0760927	265.35938
0	Oc1[nH0]c([nH0][nH0]1c1ccccc1)CCc1ccccc1	182	12	0.5	1	6	3.3416028	8.3133898	903	26	17	35	52.16666	1.490476	15	5	0.13513513	17	37	0	5	0.13513513	20	0	10.976571	9.1877165	6.5701146	5.0284739	0	265.31601	20	0	16	0	0	0	3	1	0	0	22	13.786246	10.794683	9.8264999	6.9494896	0	0.49991596	5.4594316	102	1.4285215	1.4819661	-1.4819661	0.18149878	0.2220971	25.762857	49.353413	0	11.190562	10.324173	17.440542	0	35.419662	98.03923	9.4210396	5.6825762	0	0	7.7675405	0.86859453	0.57814026	0.028725941	0.1314055	0.42185974	0.10267955	234.86934	156.33005	7.7675405	35.532257	114.07155	27.764715	1.484	-1.484	1.484	-1.484	0.18126684	0.22169812	0.86859453	0.57814026	0.028725941	0.1314055	0.42185974	0.10267955	234.86934	156.33005	7.7675405	35.532257	114.07155	27.764715	0.18126684	0.22169812	14.917356	7.3198571	4.0233746	10.145242	4.8671823	2.6312654	2.4689369	42.263893	19.698105	7.9371085	3	0	0	1	13	15.103616	0	0	0	191.91048	35.330658	13.566921	2.75804	25.385227	35.225109	0	0	5.513495	37.736813	0	179.18858	0	4.3857732	7.6873798	0	60.610332	0	9.8992682	2.7567475	214.16866	0	0	50.939999	0.71286756	270.40158	372.18134	2.655	1.6212795	-138.46594	-875.88721	91.141113	-9.0727396	9.0727396	-0.29076999	43.558067	7.0443392	-4.2975903	33.960747	0.008328222	-1.8046215	0.80118251	3.7953563	1.8629699	-2.051887	38.258339	1.5737325	-138.76865	-872.85474	41.991371	-9.0776596	9.0776596	-0.36269999	0.17453761	4639.9849	4.1819282	2.2983396	-125.98962	-854.42706	53.124962	-9.2619104	9.2619104	-0.55866998	524.89984	307.95883	216.94102	467.07593	57.823933	457.01089	321.94049	91.017799	135.07042	0.58670014	0.41329983	0.88983816	0.11016183	0.87066305	0.61333698	298.724	0.99666744	0.051918857	4.243917	1.4107089	0.96700656	266.20312
0	O=[N+]([O-])c1cc(C#N)ccc1C=Cc1ccccc1C=NNc1ccccc1	182	16	0.5	1	8	3.7411335	9.3060627	2349	40	18	44	68.107498	1.5478976	16	7	0.15217391	18	46	3	9	0.19565217	24	1	14.818392	12.160254	8.469594	6.9254265	0	368.396	28	0	22	0	0	0	4	2	0	0	30	19.769375	14.77781	13.669035	10.065646	0	0.38983503	5.9068904	138	1.4315761	1.7956131	-1.7956131	0.15560053	0.14385818	37.908909	92.72541	0	8.6190128	0	6.6995511	0	63.483059	98.03923	0	21.617844	9.4210396	33.931049	0	0.8656134	0.60812241	0.1163986	0.13438661	0.39187756	0.017988022	322.39346	226.49222	43.352089	50.05164	145.95288	6.6995511	1.795	-1.794	1.795	-1.794	0.15543175	0.14381272	0.8656134	0.60812241	0.1163986	0.13438661	0.39187756	0.017988022	322.39346	226.49222	43.352089	50.05164	145.95288	6.6995511	0.15543175	0.14381272	22.68	12	7.038734	14.620833	7.5977349	4.3995662	3.967329	55.392689	20.067312	10.809968	2	0	0	1	21	27.163528	0	0	9.4210396	274.78012	47.330151	0	5.0828838	0	24.973845	17.214357	98.596107	12.7423	16.663008	0	211.71822	35.286369	5.513495	11.08401	7.0856161	47.722363	50.935009	29.344046	23.401724	211.71822	35.286369	17.214357	94	0.73611087	372.4451	500.46262	6.1630001	4.5524349	-195.06575	-1375.0754	178.2413	-8.4601698	8.4601698	-1.3514	92.242889	9.5969076	-0.85883266	56.926739	0.038301401	-6.5290523	1.088183	4.9150562	0.67558593	19.6777	57.785572	4.2301555	-195.30405	-1368.5183	175.93668	-8.7011204	8.7011204	-1.44326	1.0792357	9269.9277	5.0162683	4.296061	-177.02225	-1346.3058	163.13007	-8.6352596	8.6352596	-1.47772	661.99384	334.99295	327.00092	583.66687	78.326981	601.31232	586.63965	7.9920416	14.672715	0.50603634	0.49396366	0.88168019	0.11831979	0.90833521	0.8861708	400.05676	1.0083544	0.00784005	4.4484601	2.4955049	0.39388472	365.34375
0	O=C1c2ccccc2[N+]([O-])=C1c1[nH0]cccc1	182.2	8	0.5	1	4	2.7541864	7.8980927	473	28	12	25	39.990688	1.5996275	8	1	0.037037037	12	27	2	1	0.037037037	13	0	8.8297262	7.1188021	5.1817431	3.8660254	0	224.21899	17	0	13	0	0	0	2	2	0	0	19	11.828063	8.5436058	8.287694	5.5580783	0	0.56150466	5.2479277	92	1.7630029	1.5774103	-1.5774103	0.18010478	0.34816551	29.00082	36.331627	6.6995511	0	6.6995511	15.158071	0	36.764713	36.764713	0	0	5.6825762	13.566921	16.965525	0.7148186	0.5389297	0.17784363	0.28518137	0.4610703	0.10733775	145.56142	109.74445	36.215019	58.072643	93.889618	21.857622	1.577	-1.5779999	1.577	-1.5779999	0.18008877	0.34790874	0.7148186	0.5389297	0.17784363	0.28518137	0.4610703	0.10733775	145.56142	109.74445	36.215019	58.072643	93.889618	21.857622	0.18008877	0.34790874	12.055402	4.9382715	2.0618014	7.8075123	3.1014979	1.2633215	1.4244108	32.018345	12.641656	6.2954044	3	0	0	0	9	36.215019	0	0	0	133.16751	28.557173	0	1.909	0	29.276474	0	26.836138	29.804539	0	0	140.71664	0	2.7567475	6.2405901	27.908802	16.78553	26.836138	5.9423227	2.7567475	140.71664	8.4443588	0	58.709999	0.7762177	203.63406	288.86096	1.7410001	3.0670757	-122.48595	-694.96631	82.237747	-8.9453201	8.9453201	-1.62558	57.566544	23.34672	-1.3707148	29.089104	0.080167085	-8.1285343	-0.67840636	2.1067777	0.39885736	3.6221828	30.459818	2.9125714	-122.69001	-692.79572	62.189758	-8.8467102	8.8467102	-1.61075	0.9362691	2039.2719	3.0157919	3.4437253	-111.522	-676.8913	48.375118	-9.1105099	9.1105099	-1.62795	416.26321	246.76445	169.49876	327.19031	89.072922	389.14755	267.46906	77.265678	121.67848	0.59280866	0.40719131	0.78601778	0.21398221	0.93485928	0.64254791	228.58203	1.0935845	0.018658694	3.2805762	1.4086894	0.4481163	205.03125
0	Clc1c(Cl)c(Cl)c2C(=O)c3cc(ccc3C(=O)c2c1Cl)C=O	182.5	10	0.5	1	5	2.9460108	8.6636534	909	46	12	26	42.853188	1.6481994	4	1	0.035714287	12	28	3	1	0.035714287	13	0	13.569719	7.809401	7.4384465	4.5267091	1	374.00598	22	0	15	4	0	0	0	3	0	0	24	16.179279	9.1792803	10.379116	6.2079082	0	0.46637034	5.5849624	122	1.9167749	1.332616	-1.332616	0.1470888	0.22189417	6.6256189	35.292225	4.2653861	35.421921	0	0	0	24.509808	130.58269	0	0	0	40.700764	0	0.85327685	0.70581967	0.14672312	0.14672312	0.2941803	0	236.69765	195.79326	40.700764	40.700764	81.605148	0	1.331	-1.3329999	1.331	-1.3329999	0.1472577	0.22205551	0.85327685	0.70581967	0.14672312	0.14672312	0.2941803	0	236.69765	195.79326	40.700764	40.700764	81.605148	0	0.1472577	0.22205551	16.84375	6.1358657	2.5123968	15.380011	5.5772309	2.2761445	3.8989942	40.193172	8.9268284	8.4708433	3	0	0	0	17	40.700764	0	0	0	216.93343	16.917038	0	4.9933	0	11.375222	20.14522	0	87.514526	0	0	66.931976	0	156.59457	8.6536503	71.586647	0	0	15.927875	14.002426	52.929554	11.375222	176.73979	51.209999	1.0092028	277.39841	370.59549	5.2859998	1.7787931	-192.0918	-1093.5972	-43.082031	-10.09996	10.09996	-1.93704	74.821533	6.7649956	-0.49559623	55.054325	0.084138066	-5.1759925	3.0713959	4.4856229	0.094945505	5.3610578	55.549923	1.3036001	-188.908	-1080.9299	-49.646858	-10.46904	10.46904	-2.0355799	0.28302836	5279.9551	3.7572997	1.9729389	-172.81464	-1069.6968	-58.646671	-9.4885702	9.4885702	-1.81989	496.92514	163.48061	333.44452	427.34259	69.582535	217.59268	444.48157	169.96393	226.88887	0.32898438	0.67101562	0.85997379	0.1400262	0.43787819	0.89446384	292.38269	1.3766036	0.011359522	3.1914396	1.6935456	0.34014702	271.6875
0	Oc1cc2c(cc1OC)CCN(C)C2C	182.5	8	0.5	1	4	2.6511703	7.5278888	340	25	6	32	45.49358	1.4216744	17	5	0.15151516	6	33	0	5	0.15151516	27	0	9.4489403	8.1462641	5.2318988	3.3742793	0	207.27299	15	0	12	0	0	0	1	2	0	0	16	10.999636	8.7151785	7.130229	4.1185918	0	0.59002918	5	78	2.0619774	1.1867076	-1.1867076	0.18321425	0.3010532	83.989799	25.592316	16.917038	0	10.324173	0	0	79.614571	0	0	0	0	0	10.271297	0.90915465	0.39648089	0.045306042	0.090845317	0.60351908	0.045539275	206.11372	89.885864	10.271297	20.595469	136.82333	10.324173	1.189	-1.1849999	1.189	-1.1849999	0.18250631	0.30126584	0.90915465	0.39648089	0.045306042	0.090845317	0.60351908	0.045539275	206.11372	89.885864	10.271297	20.595469	136.82333	10.324173	0.18250631	0.30126584	11.484375	4.47259	2.0978148	9.7078381	3.7317986	1.7317842	2.41518	35.159481	22.480518	5.944448	2	0	0	1	10	0	0	0	0	177.80795	19.420795	13.566921	2.0451701	36.385113	3.1243138	0	18.439579	6.37115	87.14946	0	35.286369	3.9819686	43.81287	5.95188	0	39.50943	0	20.839975	0	54.154774	18.439579	101.60707	32.700001	0.694067	226.7092	298.63544	2.043	2.1202486	-113.52832	-693.86749	-57.602379	-8.5052204	8.5052204	0.41057	49.127228	13.583083	1.1258013	36.541275	0.031868417	-1.5765691	0.87677974	3.9719412	0.064105615	-5.8777189	35.415474	1.8333868	-113.91051	-688.0072	-62.06776	-8.7043505	8.7043505	0.02988	0.52372599	1800.4271	2.9472461	2.071281	-105.53066	-679.95325	-66.851723	-8.6072798	8.6072798	0.31696999	419.70862	323.96729	95.741341	373.20175	46.50687	385.19708	113.45349	228.22594	271.74359	0.77188617	0.22811383	0.88919246	0.11080752	0.91777265	0.2703149	240.71332	0.95031679	0.063960396	2.9759798	1.5315126	0.75263697	218.10938
0	O=[N+]([O-])c1ccc(cc1)C=Cc1ccc([N+](=O)[O-])cc1	182.5	13	0.46153846	0.85714287	7	3.4913173	8.2843342	980	27	12	30	50.684467	1.6894822	10	4	0.12903225	12	31	3	5	0.16129032	16	0	10.300923	7.7735028	5.7309284	4.5534182	0	270.24399	20	0	14	0	0	0	2	4	0	0	21	14.53517	9.3804693	9.5585508	6.5824828	0	0.48464775	5.3923173	98	1.6103224	1.3833221	-1.3833221	0.1960212	0.18674578	49.019615	50.709927	0	0	0	13.399102	0	53.436695	24.509808	0	0	0	67.862099	0	0.68617415	0.56310397	0.26207933	0.31382585	0.436896	0.051746525	177.67604	145.80859	67.862099	81.2612	113.12865	13.399102	1.386	-1.382	1.386	-1.382	0.19552669	0.18668596	0.68617415	0.56310397	0.26207933	0.31382585	0.436896	0.051746525	177.67604	145.80859	67.862099	81.2612	113.12865	13.399102	0.19552669	0.18668596	16.371881	7.8520408	5.0578513	10.803572	5.056282	3.198921	2.7312951	36.715931	13.44407	7.2063627	0	0	0	0	14	0	0	0	0	170.55809	81.2612	0	3.6733999	0	14.171232	0	101.87002	6.37115	0	0	141.14548	35.286369	5.513495	7.5120802	14.171232	0	101.87002	6.37115	5.513495	141.14548	35.286369	0	91.639999	0.80765188	258.93726	334.60455	4.3800001	0.086429164	-156.89473	-868.57507	68.746712	-9.6882	9.6882	-1.96772	61.715733	9.3235321	-3.3260796	46.331398	0.0000784	-11.021698	1.7334074	4.169282	0.9085573	0.15803336	49.657478	0.40796447	-157.20102	-864.14465	92.217812	-10.21521	10.21521	-1.4604599	0.015850458	6104.8706	4.7529168	0.096819423	-143.32191	-847.29791	44.45739	-9.8427601	9.8427601	-2.0406301	481.93512	226.31342	255.62172	308.33102	173.60411	313.67038	353.2692	29.308304	39.598824	0.46959311	0.53040689	0.639777	0.360223	0.65085602	0.73302233	274.5654	1.0950058	0.00000543	4.1052785	1.4066042	0.009566558	246.79688
0	O=[N+]([O-])c1ccc(NN=C(C)C=C(C)c2ccc(C)cc2)c([N+](=O)[O-])c1	182.8	15	0.46666667	0.875	8	3.6730604	9.0816126	1921	38	12	44	74.097694	1.6840384	18	9	0.2	12	45	4	11	0.24444444	29	0	14.593436	11.118802	7.7614751	5.8867512	0	354.366	26	0	18	0	0	0	4	4	0	0	27	19.26722	12.698306	12.273765	7.9812002	0	0.40176207	5.7548876	128	1.7600908	1.9131167	-1.9131167	0.15513794	0.13502955	50.643379	61.13361	6.6995511	8.6190128	0	13.399102	0	85.169922	51.228157	0	3.8753545	9.4210396	67.862099	0	0.7467339	0.60761297	0.2158438	0.2532661	0.39238703	0.037422307	267.36899	217.55656	77.283134	90.682236	140.49466	13.399102	1.913	-1.91	1.913	-1.91	0.15525353	0.13507853	0.7730459	0.60761297	0.18953182	0.22695412	0.39238703	0.037422307	276.79001	217.55656	67.862099	81.2612	140.49466	13.399102	0.15525353	0.13507853	22.29081	10.518627	6.8429751	15.684345	7.2882161	4.689405	4.3965731	51.290276	22.849726	9.6088581	1	0	0	1	16	9.4210396	0	0	9.4210396	229.375	94.660301	0	4.7027202	0	34.816208	0	101.87002	6.37115	16.663008	0	144.33105	0	108.24829	10.13125	14.171232	16.663008	101.87002	6.37115	29.344046	141.14548	2.7567475	99.978043	116.03	0.774997	358.05121	457.24823	4.7480001	7.8122959	-201.80234	-1431.8674	95.722527	-9.2911396	9.2911396	-1.54936	86.889091	14.735979	-10.610429	49.443653	0.037831407	-6.7914696	1.7817432	5.2695603	2.3267484	15.620327	60.054081	6.3478961	-202.25862	-1413.2992	111.66977	-9.35429	9.35429	-1.66682	1.102927	6792.5903	4.3781605	7.7113481	-183.27853	-1402.0616	63.509548	-9.3055296	9.3055296	-1.5951	601.2326	327.47363	273.75897	452.95569	148.27693	626.45709	522.87964	53.714657	103.57742	0.54467046	0.45532957	0.75337845	0.24662156	1.0419545	0.86967945	372.49899	1.0782781	0.039500263	3.9909558	2.0828311	0.79318941	328.64062
0	Clc1cc2c(cc1Cl)C(=O)C2=O	183	6	0.33333334	0.5	4	2.3568139	6.8731217	182	17	6	14	23.302969	1.6644977	2	0	0	6	15	2	0	0	7	0	7.2389841	4.1547008	3.9468422	2.4047005	1	201.008	12	0	8	2	0	0	0	2	0	0	13	8.878315	4.878315	5.6090608	3.2996597	0	0.68129086	4.7004399	66	2.0597596	0.79104114	-0.79104114	0.29538077	0.35796338	4.4170794	17.570265	0	0	16.917038	0	0	24.509808	59.163895	0	0	0	27.133842	0	0.70576239	0.74013841	0.18124035	0.29423761	0.25986162	0.11299727	105.66105	110.80754	27.133842	44.05088	38.904385	16.917038	0.792	-0.79000002	0.792	-0.79000002	0.29545453	0.35822785	0.70576239	0.74013841	0.18124035	0.29423761	0.25986162	0.11299727	105.66105	110.80754	27.133842	44.05088	38.904385	16.917038	0.29545453	0.35822785	8.5917158	2.75	1.1479592	7.5685267	2.3921466	0.98871118	1.5087521	21.377586	4.9424138	4.5227437	2	0	0	0	8	27.133842	0	0	0	104.23746	16.917038	0	2.425	0	11.375222	0	0	54.095581	0	0	42.287582	0	78.297287	4.5802999	47.724434	0	0	6.37115	7.0012131	35.286369	11.375222	78.297287	34.139999	1.0146705	149.71193	198.10175	2.2620001	2.8577156	-105.68279	-428.20807	6.6290202	-10.21444	10.21444	-1.32078	61.323471	46.118717	1.7829547	17.804222	0.000214334	-3.0581744	-7.4985633	4.9645987	0.10537269	-0.065715306	16.021267	1.5819918	-104.16511	-424.73849	-19.3521	-10.44097	10.44097	-1.5495501	0.36108413	1459.2806	2.6944041	2.9489419	-95.276581	-415.53659	-13.69763	-9.7654104	9.7654104	-1.2248501	339.0015	99.169044	239.83246	223.54907	115.45243	78.541885	189.46764	140.66341	110.92576	0.29253274	0.70746726	0.65943384	0.34056613	0.23168594	0.5588991	169.97075	1.2638286	0.000000177	1.9428097	1.464065	0.000817819	159.04688
0	OC1CCC2(C)C(=CCC3C2CCC2(C)C(O)CCC32C)C1	183	10	0.5	1	5	2.9325483	8.6528368	885	50	0	54	62.325363	1.1541734	32	5	0.087719299	0	57	1	5	0.087719299	56	0	14.438033	13.543606	9.3681345	8.851737	0	304.474	22	0	20	0	0	0	0	2	0	0	25	15.750712	13.750712	10.311132	9.1564322	0	0.47938794	5.643856	134	1.6808134	1.4540905	-1.4540905	0.14428277	0.26922247	115.16542	22.606016	0	0	20.648346	0	0	69.610504	70.706474	0	0	0	0	15.535081	0.88486582	0.49591482	0.049431983	0.11513416	0.50408518	0.065702178	278.08841	155.85207	15.535081	36.183426	158.41978	20.648346	1.457	-1.454	1.457	-1.454	0.14413178	0.26891333	0.88486582	0.49591482	0.049431983	0.11513416	0.50408518	0.065702178	278.08841	155.85207	15.535081	36.183426	158.41978	20.648346	0.14413178	0.26891333	15.5232	4.7619047	1.8554688	14.962255	4.5814662	1.7828053	3.1158662	58.141376	34.982624	8.7787905	2	0	0	2	20	0	0	0	0	254.04446	0	27.133842	4.0611	50.770454	0	12.937299	0	8.8215923	3.185575	0	17.643185	150.94725	99.978043	8.8333597	0	50.770454	8.8215923	16.122873	0	168.59042	0	99.978043	40.459999	0.6647352	314.27185	458.03802	3.3729999	2.7677011	-158.02533	-1373.3402	-121.94765	-9.2235403	9.2235403	1.29436	254.00169	129.51038	-0.16384868	78.848862	0.19952506	-3.2517524	-0.82003772	28.808792	0.087541051	17.55319	78.992912	2.4167409	-158.50696	-1351.2773	-65.616119	-9.4810104	9.4810104	0.76899999	0.572119	3566.7969	3.4226625	2.891125	-149.70326	-1361.7789	-114.09803	-9.3067598	9.3067598	1.06203	512.06982	387.30151	124.76829	433.56665	78.503166	564.29834	181.41309	262.53323	382.88522	0.75634515	0.24365483	0.84669441	0.15330559	1.1019949	0.35427412	338.83682	0.93486547	0.19127801	3.0867476	1.5173324	1.3499995	325.6875
0	O=C1=NC(O)=C2C=CC=CC2=N1	183	6	0.5	1	3	2.2977209	6.8838658	179	17	0	17	29.877228	1.757484	5	1	0.055555556	0	18	6	1	0.055555556	12	0	6.0592899	4.309401	3.3995085	2.0773504	1	161.14	12	0	8	0	0	0	2	2	0	0	13	8.552042	5.1378284	5.7708569	2.9831634	0	0.68129086	4.7004399	62	2.0552902	1.0451107	-1.0451107	0.23853046	0.32844347	0	25.969635	0	12.949531	27.764715	0	0	24.509808	24.509808	5.6825762	5.6825762	13.566921	0	7.7675405	0.66914994	0.55065709	0.1437602	0.33085003	0.44934288	0.18708985	99.303932	81.719231	21.334461	49.099174	66.683884	27.764715	1.046	-1.046	1.046	-1.046	0.23804972	0.32791588	0.66914994	0.55065709	0.1437602	0.33085003	0.44934288	0.18708985	99.303932	81.719231	21.334461	49.099174	66.683884	27.764715	0.23804972	0.32791588	8.5917158	3.3950617	1.7013233	5.2384448	1.963648	0.943488	0.85720509	21.217964	9.0640354	4.199924	4	0	0	2	5	11.365152	0	0	0	65.44252	37.089626	27.133842	1.1231	0	6.3614826	23.862217	25.385227	0	41.571236	0	70.572739	0	0	4.3491302	23.862217	33.57106	25.385227	8.0001755	0	70.572739	6.3614826	0	62.02	0.8247183	148.40311	195.38792	2.0869999	9.1261091	-92.997795	-428.12827	34.196831	-10.25888	9.2500896	-6.2754502	59.729328	36.983929	-1.7781025	22.272024	0.0000607	-6.8881121	-0.30094448	1.4128253	0.16197978	-0.63856828	24.050127	9.1310482	-93.233871	-427.95755	-1.81341	-10.25843	9.1277704	-6.1483102	0.91123486	858.3786	2.3080103	8.32197	-83.893051	-415.47177	0.89188999	-10.21075	9.24156	-6.2445102	314.78281	157.05995	157.72284	205.5994	109.1834	164.28471	164.97809	0.66289538	0.69338858	0.49894705	0.50105292	0.65314686	0.34685317	0.52189863	0.52410138	159.10159	1.1135904	0.00000532	1.9789943	1.618346	0.004566246	144.70312
0	[O-][N+](=Nc1cccc(O)c1)c1cccc(O)c1	183	9	0.44444445	0.80000001	5	3.0390334	7.8595505	552	22	12	27	45.388245	1.6810461	10	4	0.14285715	12	28	1	5	0.17857143	15	0	8.8159046	6.6188021	4.9197359	3.6427345	0	230.22299	17	0	12	0	0	0	2	3	0	0	18	12.250712	7.9662552	8.1478672	5.2659864	0	0.54234898	5.1699252	84	1.7827221	1.4218851	-1.4218851	0.16821165	0.25306091	31.209358	51.040127	0	0	27.347897	0	0	36.764713	39.328522	0	26.386564	0	0	15.535081	0.81159639	0.51849085	0.068252392	0.18840364	0.48150912	0.12015124	184.72928	118.01488	15.535081	42.882977	109.59738	27.347897	1.421	-1.424	1.421	-1.424	0.16819142	0.25280899	0.81159639	0.51849085	0.068252392	0.18840364	0.48150912	0.12015124	184.72928	118.01488	15.535081	42.882977	109.59738	27.347897	0.16819142	0.25280899	13.432098	6.25	4	9.2655277	4.2008696	2.6331391	2.2896044	32.393929	12.55007	6.2406774	4	0	0	2	8	26.386564	0	0	0	126.46796	32.879951	27.133842	3.0235	50.770454	3.9240644	0	26.836138	0	16.663008	0	141.14548	0	16.000351	6.1588998	3.9240644	67.433464	26.836138	10.486856	5.513495	141.14548	0	0	81.57	0.78472245	227.61226	293.38141	2.7349999	2.773988	-132.03622	-724.99591	25.334869	-9.0893202	9.0893202	-0.85105997	45.428127	3.6401527	-3.5018239	34.128292	0.01210399	-6.202179	0.67553443	3.1132176	0.28506088	3.8588259	37.630116	3.0468483	-132.37761	-723.70844	3.8373301	-8.8101902	8.8101902	-0.98433	0.94321847	2811.3342	3.4944746	3.283139	-120.45795	-707.43561	2.4300499	-9.0402098	9.0402098	-1.01882	448.02429	269.70642	178.31787	343.06714	104.95717	383.25284	253.92464	91.388573	129.3282	0.60199064	0.39800936	0.7657333	0.23426668	0.8554287	0.56676531	246.18835	1.1002294	0.075585976	3.599319	1.1912202	0.98955727	209.25
0	S=C1N(N=C(N1N=Cc1ccc2OCOc2c1)C(F)(F)F)CN1CCOCC1	183	14	0.5	1	7	3.5703397	9.3228331	2138	42	6	44	91.095573	2.070354	16	5	0.10638298	6	47	3	6	0.12765957	38	0	15.371493	9.552042	8.8365145	3.2767091	0	415.396	28	0	16	0	3	0	5	3	0	1	31	19.725405	10.457819	13.414835	4.16325	0	0.39893496	5.9541965	152	1.3434317	2.5752954	-2.5752954	0.17611569	0.1464847	43.446194	128.68309	48.301552	21.201273	11.190562	0	9.0455017	26.718348	12.254904	0	54.567986	0	0	7.5112681	0.92354435	0.27844241	0.020696722	0.076455638	0.72155762	0.05575892	335.17334	101.05251	7.5112681	27.747334	261.86816	20.236065	2.575	-2.573	2.575	-2.573	0.17631067	0.14652157	0.92354435	0.27844241	0.020696722	0.076455638	0.72155762	0.05575892	335.17334	101.05251	7.5112681	27.747334	261.86816	20.236065	0.17631067	0.14652157	21.240376	9.0133333	5.0237813	17.565851	7.3986483	4.1019602	4.6415553	51.305687	33.92831	9.5656633	5	0	0	0	15	52.730347	0	0	0	252.51987	46.281738	0	1.5892	21.999775	19.499855	28.214245	119.72654	3.185575	33.326015	0	52.929554	0	100.55923	9.7185001	10.999887	109.33403	7.7595162	13.672431	0	52.929554	122.33897	62.406387	94.220001	0.90613484	362.92068	458.42627	3.4897599	1.2123365	-256.28082	-1744.7083	-77.335922	-8.90977	8.90977	-1.10853	87.346375	31.464071	8.4696674	46.894733	0.14904884	2.6183763	0.39744413	4.3608694	0.7734381	4.0802069	38.425064	1.3345145	-257.54733	-1747.1354	-135.7413	-9.0018501	9.0018501	-1.13802	0.81012189	8517.5352	4.5282021	0.51490194	-231.48563	-1693.0969	-114.04563	-9.0093699	9.0093699	-1.49655	631.09344	422.92935	208.16408	571.90326	59.190189	1089.0431	535.6062	214.76527	553.43689	0.67015332	0.32984668	0.90621012	0.093789898	1.7256448	0.84869552	380.3092	1.2338877	0.059762068	4.4930048	1.8321683	1.0983726	336.65625
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1cccc([N+](=O)[O-])c1)c1ccccc1[N+](=O)[O-]	183.2	12	0.5	1	6	3.4302328	9.2255716	1830	45	17	39	75.601364	1.9384965	12	4	0.095238097	17	42	2	4	0.095238097	23	0	14.574036	9.0330153	8.8213425	3.8987174	0	384.37601	27	0	16	0	0	0	6	4	0	1	30	18.965891	10.53517	13.041714	5.6161566	0	0.41024774	5.9068904	146	1.4306631	2.1390419	-2.1390419	0.13508506	0.13467132	38.973251	98.791977	0	24.357187	0	13.399102	0	12.254904	68.780235	18.842079	0	0	67.862099	0	0.76326692	0.4886643	0.19769834	0.23673309	0.51133567	0.039034754	261.99963	167.73932	67.862099	81.2612	175.52151	13.399102	2.141	-2.138	2.141	-2.138	0.13498366	0.13470533	0.76326692	0.4886643	0.19769834	0.23673309	0.51133567	0.039034754	261.99963	167.73932	67.862099	81.2612	175.52151	13.399102	0.13498366	0.13470533	20.280001	8.7885342	4.3022122	15.014549	6.4257674	3.1163902	3.5733335	48.869514	23.190483	9.6313944	2	0	0	0	14	18.842079	0	0	0	203.55927	112.31794	0	3.3271999	3.1243138	49.396339	0	118.67475	0	0.69307917	0	146.65897	0	58.500534	9.8617802	14.171232	35.225109	105.68741	0	13.783738	159.15622	16.804737	32.21954	125.59	0.87786561	343.26083	437.85287	4.224	6.9824991	-213.39421	-1526.4967	177.00314	-8.6868496	8.6868496	-1.3514301	92.282951	15.007428	-1.5222589	45.126396	0.45562628	-9.3577538	1.1874563	3.9293723	0.58510351	26.57667	46.648655	7.151741	-215.34526	-1521.0238	139.87105	-9.4195499	9.4195499	-1.42053	0.86607051	5958.4912	3.937223	7.5712972	-191.07533	-1480.1155	116.21312	-9.1594	9.1594	-1.45371	571.14557	267.41089	303.73465	422.11108	149.03444	572.52673	649.38464	36.323742	76.857933	0.46820098	0.53179902	0.73906046	0.26093951	1.0024183	1.1369864	352.09518	1.2115871	0.13727978	3.3141422	1.9469759	1.2279323	317.25
0	O=C1C(=C)C2CC(OC(=O)C)C3C45COCC(C)(CCC4)C5CC(OC)C13C2O	183.3	8	0.5	1	4	2.8593347	9.5112486	1684	71	0	61	82.223274	1.3479226	32	7	0.10769231	0	65	3	8	0.12307692	62	0	17.609411	15.120955	10.915727	8.5881529	1	404.50299	29	0	23	0	0	0	0	6	0	0	33	20.76722	15.6459	13.719869	9.0559664	0	0.39679351	6.044394	176	1.7149013	2.3786883	-2.3786883	0.10901172	0.16399987	124.78767	95.802002	0	8.458519	10.324173	14.708499	0	37.013794	49.750259	0	0	0	27.133842	15.278809	0.82402092	0.33704931	0.11066357	0.17597911	0.66295069	0.06531553	315.81226	129.1767	42.412651	67.44532	254.08087	25.032671	2.3800001	-2.3800001	2.3800001	-2.3800001	0.10882353	0.16386555	0.82402092	0.33704931	0.11066357	0.17597911	0.66295069	0.06531553	315.81226	129.1767	42.412651	67.44532	254.08087	25.032671	0.10882353	0.16386555	20.877869	6.7477684	2.4442148	19.033379	6.130496	2.2150066	4.0235882	66.629379	42.646626	10.552195	5	0	0	1	21	32.141354	0	0	0	281.25293	25.670774	13.566921	2.2821	25.385227	13.433075	100.13004	41.852516	13.232388	38.569443	0	0	94.342026	98.752823	10.38518	80.724098	25.385227	13.232388	22.591522	0	94.342026	55.285591	134.13669	82.059998	0.74459946	383.25757	543.24908	1.441	3.2173674	-229.9996	-2159.1824	-130.31419	-9.7564497	9.7564497	0.19078	237.80862	110.26851	0.015564702	72.61628	0.22187939	-8.9154291	-0.69318581	26.463902	0.70510477	28.931252	72.600716	2.4609563	-230.72888	-2117.542	-64.307693	-10.26281	10.26281	0.13457	0.69388586	4746.6675	3.4255755	3.4386785	-215.80597	-2127.5918	-131.34537	-9.9577303	9.9577303	0.17617001	594.49377	436.26315	158.23061	497.36572	97.128052	1038.3063	376.58884	278.03256	661.71747	0.73383975	0.26616025	0.83662057	0.16337943	1.7465386	0.63346136	397.5889	1.0524938	0.28866574	2.675565	2.2386694	1.4375175	384.32812
0	S=C1NC=2C(=Cc3ccc(OC)cc3)CCCC=2C(N1)c1ccc(OC)cc1	183.5	16	0.5	1	8	3.6044245	9.313096	2116	46	12	52	78.341843	1.5065738	24	6	0.10909091	12	55	3	7	0.12727273	40	0	16.936064	13.894823	9.8803339	7.0045419	0	392.52298	28	0	23	0	0	0	2	2	0	1	31	19.509861	15.681434	13.673367	9.2323132	0	0.39893496	5.9541965	148	1.3788843	1.8281237	-1.8281237	0.073084332	0.19031107	95.453804	88.309174	48.622536	0	0	0	0	96.212616	49.019615	0	0	0	0.27378201	5.0075121	0.98620707	0.39308932	0.013792915	0.013792915	0.60691065	0	377.61777	150.51353	5.2812943	5.2812943	232.38551	0	1.826	-1.8279999	1.826	-1.8279999	0.073384449	0.19037199	0.98620707	0.39308932	0.013792915	0.013792915	0.60691065	0	377.61777	150.51353	5.2812943	5.2812943	232.38551	0	0.073384449	0.19037199	21.240376	9.8712816	5.0237813	17.19146	7.9232416	4.0085001	4.864717	63.187031	32.528969	11.526823	1	0	0	2	19	31.384512	0	0	11.365152	276.55249	41.790726	0	4.6117001	58.021278	0.28452146	0	0	6.37115	79.89563	0	141.14548	78.23037	55.678886	11.65644	0	21.999775	36.0215	29.967873	0	197.75069	17.927706	115.95976	74.610001	0.7249884	382.89905	541.41968	4.5380001	6.8823109	-196.12166	-1543.9373	25.188931	-8.5403996	8.5403996	-0.36949	82.836967	17.217056	-1.563374	60.163101	0.06507957	-6.2226462	0.74350756	5.8413591	0.48948908	-1.1931385	61.726475	5.6936226	-198.00011	-1534.3197	15.01992	-8.5894804	8.5894804	-0.44108999	0.32071769	9180.4736	4.8361526	7.5702724	-181.73795	-1516.8989	21.534639	-8.5229397	8.5229397	-0.82288998	693.36401	537.87695	155.48706	670.82471	22.539326	982.16333	284.23035	382.38992	697.93298	0.77574974	0.22425026	0.96749282	0.032507204	1.416519	0.40992945	422.60361	1.0168577	0.07612659	4.6924152	1.7467932	1.2946864	386.01562
0	[nH0]1c2[nH0]([nH0]cc2ccc1C)C	183.5	5	0.40000001	0.66666669	3	2.1848254	6.6220903	140	14	9	20	29.15435	1.4577174	9	2	0.095238097	10	21	0	2	0.095238097	11	0	6.5736914	5.2320509	3.5255916	1.9493587	0	147.181	11	0	8	0	0	0	3	0	0	0	12	7.8449349	5.8533711	5.2708569	2.6354284	0	0.71860999	4.5849624	58	2.0505562	0.76978296	-0.76978296	0.20549242	0.32416251	57.739098	29.542074	0	11.190562	0	0	0	43.257484	0	0	9.4210396	5.6825762	0	0	0.96376669	0.37212297	0.036233332	0.036233332	0.627877	0	151.15025	58.361099	5.6825762	5.6825762	98.471733	0	0.76899999	-0.76999998	0.76899999	-0.76999998	0.20546164	0.32467532	0.96376669	0.37212297	0.036233332	0.036233332	0.627877	0	151.15025	58.361099	5.6825762	5.6825762	98.471733	0	0.20546164	0.32467532	7.6388888	2.8027682	1.322314	5.1155586	1.7915505	0.81024778	0.83316195	23.381138	13.138863	4.3447785	2	0	0	0	6	15.103616	0	0	0	117.43295	17.890114	0	1.63592	0	35.225109	0	0	2.7567475	0	0	56.789001	0	66.223206	4.3527002	0	35.225109	0	2.7567475	4.2882738	52.500725	0	66.223206	30.709999	0.71541345	156.83284	205.72859	0.75053	1.4893177	-76.605957	-384.75644	93.506577	-9.0966396	9.0966396	-0.22916	18.867199	1.9928454	-0.89608252	15.501431	0.0000355	-1.7587146	0.18294083	1.2230521	0.030694487	-0.033107538	16.397514	1.4418228	-76.79055	-384.9668	53.974651	-9.2257404	9.2257404	-0.4174	0.47744954	749.10168	2.2560282	1.4813814	-68.167	-370.74799	61.927101	-8.9688597	8.9688597	-0.4822	340.15643	255.37912	84.777306	333.95862	6.197813	196.38655	65.278526	170.60182	131.10802	0.75076967	0.24923034	0.98177952	0.018220479	0.57734185	0.19190736	174.89941	0.94802576	0.031152129	2.2696726	1.6469038	0.40059644	155.25
0	FC(F)(F)C(=O)C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)OCC	183.5	12	0.5	1	6	3.4074044	8.7502136	1300	33	6	33	69.106758	2.0941443	10	9	0.27272728	6	33	4	10	0.30303031	23	0	11.58607	7.0165076	6.0324368	3.2784741	1	333.22198	23	0	12	0	3	0	3	5	0	0	23	17.620956	7.9222851	10.662921	4.2954416	0	0.42622864	5.523562	110	2.5527775	2.3340251	-2.3340251	0.1958925	0.13300781	44.005516	44.571644	0	8.6190128	6.6995511	15.158071	23.754002	43.257484	0	0	49.022301	0	61.064888	2.503756	0.63442826	0.52183217	0.21284889	0.36557171	0.4781678	0.15272282	189.47595	155.84843	63.568645	109.18027	142.8078	45.611622	2.335	-2.3329999	2.335	-2.3329999	0.19571735	0.13287613	0.63442826	0.52183217	0.21284889	0.36557171	0.4781678	0.15272282	189.47595	155.84843	63.568645	109.18027	142.8078	45.611622	0.19571735	0.13287613	21.043478	9.4746094	6.7901235	15.422917	6.8378787	4.8433938	4.5852189	36.768929	20.28907	7.1010051	3	0	0	1	11	36.554882	0	0	9.4210396	163.50035	79.700478	0	2.0572	0	48.923183	58.724319	71.861267	0	16.663008	0	70.572739	0	83.719849	7.1849098	65.809937	61.543346	58.694523	0	23.401724	70.572739	37.116081	33.326015	113.58	0.96107	298.65622	346.71979	2.3057599	5.1433096	-231.92804	-1327.4589	-195.12704	-9.8603697	9.8603697	-1.72752	57.397011	14.314235	-0.68337899	34.238167	0.023432111	-6.2912965	0.89088923	2.1751723	2.5797398	5.7551169	34.921547	5.2104101	-231.63326	-1314.275	-181.05779	-9.9148102	9.9148102	-1.84127	1.269503	5775.2686	4.1631231	5.6247711	-210.24835	-1287.9423	-213.75027	-9.74508	9.74508	-1.79076	532.53656	245.97581	286.56076	376.15259	156.38397	574.35352	668.5462	40.58493	94.192688	0.46189469	0.53810531	0.70634133	0.29365864	1.0785241	1.2553997	305.16156	1.3033986	0.040842958	3.7837515	1.8071623	0.76468253	255.65625
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)COc1ccccc1	183.5	15	0.46666667	0.875	8	3.646322	8.9514523	1701	36	17	38	70.951004	1.8671316	13	5	0.12195122	17	41	1	5	0.12195122	23	0	13.718953	8.9806099	8.3820219	4.3742795	0	355.37799	25	0	16	0	0	0	5	3	0	1	28	17.225405	10.53517	12.20351	6.1910715	0	0.43513325	5.8073549	134	1.2402009	1.9655998	-1.9655998	0.13794436	0.17142063	24.509808	63.671185	28.692327	11.190562	13.166624	6.6995511	0	51.228157	56.52533	18.842079	0	3.8753545	33.931049	2.503756	0.80886436	0.53013581	0.1280355	0.19113563	0.46986419	0.063100122	254.65945	166.90572	40.310158	60.176334	147.93005	19.866175	1.967	-1.966	1.967	-1.966	0.13777326	0.17141403	0.80886436	0.53013581	0.1280355	0.19113563	0.46986419	0.063100122	254.65945	166.90572	40.310158	60.176334	147.93005	19.866175	0.13777326	0.17141403	18.367348	8.3471403	4.2958579	13.877055	6.2273469	3.1746254	3.4566896	47.634308	22.303692	9.3083515	2	0	0	1	14	18.842079	0	0	9.4210396	199.00774	75.950066	0	3.2472	10.999887	60.076431	0	50.935009	5.513495	0.69307917	0	158.78867	2.3471277	61.145977	9.2168102	7.0856161	46.102474	51.628086	13.104051	20.644976	179.71492	0	32.21954	97.790001	0.8417601	314.83578	422.18442	3.329	5.8785872	-191.22162	-1276.3782	153.46036	-9.0566196	9.0566196	-1.60464	68.960007	16.70834	1.2635012	41.738758	0.01379102	-4.1238656	-0.53677946	5.9763608	0.82813042	5.0595365	40.475258	5.7483506	-193.13162	-1272.8456	106.4878	-9.2983704	9.2983704	-1.61453	1.110706	7343.1021	4.5456347	6.1943731	-172.03293	-1241.2161	116.74725	-9.5188799	9.5188799	-1.7670701	584.38263	292.40134	291.98129	485.50366	98.878975	575.15344	574.03528	0.42002544	1.1181713	0.50035936	0.49964061	0.83079755	0.16920245	0.98420691	0.98229349	346.05969	1.1555246	0.093402535	4.2561917	1.5402222	1.30077	307.54688
0	O=[N+]([O-])c1ccc(cc1)C1OC(=O)c2ccccc2C1	183.89999	11	0.45454547	0.83333331	6	3.2086949	8.3257332	832	32	12	31	48.922977	1.5781606	11	2	0.060606062	12	33	2	2	0.060606062	19	0	10.483466	8.4032593	6.1819	4.9491944	0	269.25598	20	0	15	0	0	0	1	4	0	0	22	14.112519	9.828063	9.6478672	6.7659864	0	0.49991596	5.4594316	106	1.5649135	1.4563755	-1.4563755	0.20231405	0.2080857	43.950432	47.321438	0	0	0	21.408051	0	41.181789	36.764713	0	0	0	47.497971	2.503756	0.70323598	0.53172594	0.20779666	0.29676402	0.46827406	0.088967361	169.21837	127.94823	50.001724	71.409775	112.67992	21.408051	1.4579999	-1.457	1.4579999	-1.457	0.20233196	0.20796156	0.70323598	0.53172594	0.20779666	0.29676402	0.46827406	0.088967361	169.21837	127.94823	50.001724	71.409775	112.67992	21.408051	0.20233196	0.20796156	14.917356	6.405827	3.2766211	10.379901	4.3641539	2.1979012	2.2649744	38.042725	16.155277	7.2311945	1	0	0	0	14	13.566921	0	0	0	161.38863	57.842854	0	3.14447	0	14.83108	10.999887	50.935009	33.418941	18.868406	0	141.14548	6.4686494	2.7567475	7.15099	41.94772	0	50.935009	16.025373	2.7567475	160.01389	7.7454643	0	72.120003	0.79431814	240.62814	338.97751	3.5969999	7.8431845	-154.22752	-922.09436	-21.61405	-10.25157	10.25157	-1.23737	63.380924	11.792048	-0.82938963	45.689152	0.022589751	-4.2685804	1.1722367	4.114563	1.2867458	0.59033537	46.518539	7.9689932	-154.55408	-915.76794	-8.1411505	-10.1116	10.1116	-1.3609101	1.4450053	4072.9851	3.8893204	7.7318201	-142.23717	-902.26093	-36.855888	-10.3174	10.3174	-1.26086	469.62454	252.10793	217.51662	328.15515	141.46941	367.57336	316.92172	34.591309	50.651646	0.5368287	0.4631713	0.69876063	0.30123937	0.78269625	0.67484063	268.09903	1.115798	0.030601677	3.5798619	1.4086422	0.62623721	241.3125
0	s1cccc1C1=Nc2[nH0]([nH0]c(N)c2N=Nc2ccc(cc2)C(=O)O)C(=C1)C(F)(F)F	184	14	0.5	1	7	3.6165423	9.5208025	2524	48	16	41	84.28257	2.0556724	11	7	0.15909091	16	44	4	8	0.18181819	24	0	15.64632	9.6188021	9.1721392	4.6040592	0	432.38599	30	0	18	0	3	0	6	2	0	1	33	21.465891	11.353006	14.236202	6.4797463	0	0.37824166	6.044394	164	1.4022881	2.7056727	-2.7056727	0.1605529	0.12103811	6.4739256	43.256805	23.937576	48.841293	10.324173	14.708499	9.0455017	65.459122	24.509808	33.073044	45.146946	5.6825762	20.21804	7.7675405	0.81099927	0.56314683	0.093928412	0.18900071	0.4368532	0.095072292	290.69852	201.85707	33.668156	67.74633	156.58777	34.078175	2.7049999	-2.704	2.7049999	-2.704	0.16044362	0.12093195	0.81099927	0.56314683	0.093928412	0.18900071	0.4368532	0.095072292	290.69852	201.85707	33.668156	67.74633	156.58777	34.078175	0.16044362	0.12093195	23.168043	9.469388	5.1679688	16.652702	6.7228389	3.637006	3.731781	51.789722	22.832277	10.329291	6	0	0	3	15	33.945694	0	0	17.742489	199.36919	63.887829	27.133842	5.178	32.897186	36.701305	0	25.385227	28.406193	50.111546	0	142.07504	0	86.327362	10.50607	23.862217	113.43147	33.144741	4.5439763	12.926083	172.21548	10.502212	31.277687	118.22	0.91433799	358.44485	472.89514	3.83376	5.533289	-259.49847	-1730.6459	-17.41515	-8.9844999	8.9844999	-1.77214	70.832008	18.44487	2.8393738	42.142509	0.04126808	-5.9041605	-0.36714879	3.9731514	1.1146328	6.5973587	39.303135	5.1124415	-260.54495	-1731.8234	-69.273712	-9.2617903	9.2617903	-1.9572001	0.51128393	10084.464	4.8293715	4.2324748	-232.73515	-1678.2751	-58.896111	-9.06007	9.06007	-1.97261	648.92566	321.62466	327.30099	533.33057	115.59509	869.99475	885.02191	5.6763277	15.027165	0.49562636	0.50437361	0.82186699	0.17813303	1.3406693	1.3638263	384.32553	1.2483739	0.036270764	4.0564203	2.5907445	0.77254057	346.35938
0	O=[N+]([O-])c1oc(cc1)C(=O)O	184	6	0.5	1	3	2.4321601	6.5905676	157	12	5	14	25.3288	1.8092	3	3	0.21428572	5	14	2	3	0.21428572	7	0	5.1821208	2.6547005	2.585418	1.1606836	0	157.08099	11	0	5	0	0	0	1	5	0	0	11	8.4307213	3.1462643	5.1090608	1.6498299	0	0.68403846	4.4594316	52	2.3851674	1.5751971	-1.5751971	0.28201672	0.22640277	12.254904	20.785675	0	0	10.324173	0	36.11655	4.0280342	0	0	0	0	16.070677	41.698589	0.26237953	0.43741444	0.40890315	0.73762047	0.56258559	0.32871732	37.068615	61.797298	57.769264	104.20999	79.4813	46.440723	1.575	-1.576	1.575	-1.576	0.28190476	0.22652285	0.26237953	0.43741444	0.40890315	0.73762047	0.56258559	0.32871732	37.068615	61.797298	57.769264	104.20999	79.4813	46.440723	0.28190476	0.22652285	9.090909	3.5999999	2.2145329	6.0072999	2.2668736	1.334667	1.2379808	15.910379	7.4096208	3.1947958	2	0	0	2	3	0	0	0	0	35.645023	72.551353	27.133842	0.88599998	0	14.83108	0	76.320236	29.311037	9.5073462	0	35.286369	0	5.0199933	3.2321701	40.455177	0	76.320236	5.4488211	5.0199933	35.286369	7.7454643	0	96.260002	1.0160022	141.27859	154.60693	0.44499999	6.2121248	-107.77901	-430.59793	-60.69944	-11.05267	11.05267	-1.92969	14.487065	5.3006206	2.8176105	8.4989576	0.0000717	-22.200945	0.2171247	0.4695707	0.22569109	0.000720017	5.6813469	6.4459715	-108.19029	-431.08517	-72.858788	-10.90781	10.90781	-1.9305201	2.4102006	940.11768	2.4464102	6.1556458	-98.233269	-417.71262	-91.79911	-11.09891	11.09891	-1.85154	300.4494	142.64627	157.80313	83.036491	217.4129	224.66788	248.69774	15.156864	24.029863	0.47477636	0.52522367	0.27637431	0.72362572	0.74777275	0.82775247	145.27527	1.3345525	0.0000052	2.1280742	1.2621872	0.004850661	117.70312
0	Brc1ccccc1NC(=O)C(C(F)(F)F)C(F)(F)F	184	8	0.5	1	4	2.8911171	8.226347	682	28	6	25	51.857574	2.0743029	6	5	0.2	6	25	1	5	0.2	18	0	10.526748	5.3867512	5.5133739	2.6933756	0	350.056	19	1	10	0	6	0	1	1	0	0	19	14.844935	6.1378284	8.5317106	3.5605135	0	0.48546076	5.2479277	96	2.7550733	1.8650792	-1.8650792	0.21961625	0.17396787	2.2522078	28.026482	0	8.6190128	12.949531	0	18.091003	68.134659	24.509808	0	71.451813	0	13.566921	0.13689101	0.81938869	0.71769309	0.05531567	0.18061133	0.28230688	0.12529565	202.99399	177.80009	13.703812	44.744347	69.93824	31.040535	1.867	-1.868	1.867	-1.868	0.21960364	0.17344753	0.81938869	0.71769309	0.05531567	0.18061133	0.28230688	0.12529565	202.99399	177.80009	13.703812	44.744347	69.93824	31.040535	0.21960364	0.17344753	17.052631	6.1854935	4.7950053	15.292115	5.511415	4.2511334	4.4358521	29.894758	16.685242	5.8475666	1	0	0	1	15	13.566921	0	0	5.6825762	200.8624	19.649082	0	4.2017002	0	38.788567	23.862217	0	4.4107962	0	0	73.627838	0	138.47153	5.9095702	23.862217	89.760681	19.929829	0	23.822603	70.572739	5.2587838	45.954094	29.1	1.1992588	247.73833	291.89365	3.3375199	3.551347	-223.57414	-1133.3293	-309.83725	-9.43925	9.43925	-0.59713	34.592289	6.1724606	-9.1583157	17.511843	0.018976403	-6.4417219	0.40421361	1.8328552	1.1040461	8.6519384	26.670158	4.0356245	-221.9045	-1121.2555	-285.29294	-9.4606199	9.4606199	-0.75817001	0.66382706	3703.1523	3.2524979	3.8728993	-205.12083	-1087.8336	-314.89645	-9.4396601	9.4396601	-0.68502998	434.54999	113.28585	321.26413	406.05069	28.499296	211.50468	600.1214	207.97827	388.6167	0.26069695	0.73930305	0.93441653	0.065583467	0.48672119	1.3810182	249.13907	1.6018578	0.052190416	2.9717622	1.3936279	0.67890567	218.53125
0	O=[N+]([O-])c1cccc(NN=C(C(=O)C)C(=O)C)c1	184	9	0.44444445	0.80000001	5	3.1024988	8.0325947	664	24	6	29	52.019066	1.7937609	11	7	0.24137931	6	29	4	8	0.27586207	19	0	9.8368216	6.809401	5.0155845	3.3213673	0	249.226	18	0	11	0	0	0	3	4	0	0	18	13.706742	7.7151785	8.4135914	4.4543605	0	0.50325835	5.1699252	84	2.3908687	1.5635275	-1.5635275	0.17439277	0.18584591	94.297028	21.089579	0	32.235603	0	6.6995511	0	12.254904	12.254904	0	13.296394	0	61.064888	0	0.73236036	0.39049718	0.24117936	0.26763964	0.60950285	0.026460269	185.42841	98.871094	61.064888	67.764442	154.32176	6.6995511	1.564	-1.564	1.564	-1.564	0.17455243	0.18606138	0.73236036	0.39049718	0.24117936	0.26763964	0.60950285	0.026460269	185.42841	98.871094	61.064888	67.764442	154.32176	6.6995511	0.17455243	0.18606138	16.055555	7.5555553	5.2674899	11.067649	5.0828075	3.4798579	3.125263	33.202724	15.857277	6.3385406	3	0	0	1	7	36.554882	0	0	9.4210396	126.07891	70.946739	0	1.5407	0	39.105816	47.724434	50.935009	0	16.663008	0	70.572739	0	72.165527	6.55161	54.810047	16.663008	50.935009	0	23.401724	70.572739	14.131969	66.652031	104.35	0.82469869	253.19286	302.20248	1.277	5.0662508	-149.92479	-833.73694	2.2711799	-9.4165401	9.4165401	-1.28056	50.263092	10.472857	-3.0753758	30.599413	0.004250501	-4.7823248	1.0291568	2.1778672	3.1032946	5.979547	33.674789	5.2217755	-150.32516	-829.71375	10.54077	-9.5197601	9.5197601	-1.34682	1.3100731	3321.0947	3.6504295	4.8521008	-135.72804	-812.32837	-23.68819	-9.3776903	9.3776903	-1.33011	467.25873	248.75098	172.19379	329.99258	137.26611	389.04651	269.3111	76.557175	119.73543	0.5323624	0.36851916	0.706231	0.29376897	0.83261478	0.57636398	259.23145	1.1252532	0.036999777	3.3657677	1.6957568	0.64741641	221.48438
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1ccc([N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-]	184	13	0.46153846	0.85714287	7	3.5079103	9.2111015	1884	45	17	39	75.601364	1.9384965	12	4	0.095238097	17	42	2	4	0.095238097	23	0	14.574036	9.0330153	8.8213425	3.8987174	0	384.37601	27	0	16	0	0	0	6	4	0	1	30	18.965891	10.53517	13.041714	5.6161566	0	0.41024774	5.9068904	146	1.3927735	2.1230211	-2.1230211	0.13610445	0.13568863	38.973251	98.791977	0	24.357187	0	13.399102	0	36.764713	44.270424	18.842079	0	0	67.862099	0	0.76326692	0.4886643	0.19769834	0.23673309	0.51133567	0.039034754	261.99963	167.73932	67.862099	81.2612	175.52151	13.399102	2.1259999	-2.122	2.1259999	-2.122	0.13593604	0.13572101	0.76326692	0.4886643	0.19769834	0.23673309	0.51133567	0.039034754	261.99963	167.73932	67.862099	81.2612	175.52151	13.399102	0.13593604	0.13572101	20.280001	8.7885342	4.3022122	15.014549	6.4257674	3.1163902	3.5733335	48.869514	23.190483	9.6313944	2	0	0	0	14	18.842079	0	0	0	203.55927	112.31794	0	3.3271999	3.1243138	49.396339	0	118.67475	0	0.69307917	0	146.65897	0	58.500534	9.8617802	14.171232	35.225109	105.68741	0	13.783738	159.15622	16.804737	32.21954	125.59	0.87786561	343.26083	437.85287	4.1869998	9.6648779	-213.39284	-1505.032	177.7336	-8.7492599	8.7492599	-1.51443	93.986397	15.921028	-0.22307587	46.16684	0.45700812	-12.947531	1.3689554	4.3864155	0.78625971	25.686152	46.389915	9.6724949	-215.34077	-1499.0343	159.93706	-9.5036602	9.5036602	-1.6647201	1.4892184	6757.0078	4.1927509	10.329277	-191.07167	-1460.4038	118.16216	-9.2149401	9.2149401	-1.63416	570.15771	274.23975	295.91797	418.45355	151.70418	583.03369	627.93793	21.678232	44.904247	0.48098928	0.51901072	0.73392594	0.26607406	1.0225831	1.1013408	352.36322	1.2067728	0.10995829	3.5286911	1.9171369	1.1701125	318.51562
0	[nH0]1c(ccc2ccccc12)C=Cc1ccc(N(C)C)cc1	184	13	0.46153846	0.85714287	7	3.4767766	8.4348459	1076	30	16	39	48.361412	1.2400362	18	5	0.12195122	17	41	1	6	0.14634146	23	0	12.322631	11.428204	7.0353322	5.4700847	0	274.367	21	0	19	0	0	0	2	0	0	0	23	14.656489	13.372033	10.220346	7.9158163	0	0.48250595	5.523562	108	1.3673998	1.1450838	-1.1450838	0.062563322	0.24472371	34.500408	64.583733	0	0	0	0	0	109.96043	85.784325	0	0	5.6825762	0	0	0.98109031	0.67028171	0.01890968	0.01890968	0.32971832	0	294.82892	201.42734	5.6825762	5.6825762	99.084145	0	1.141	-1.146	1.141	-1.146	0.063102543	0.2443281	0.98109031	0.67028171	0.01890968	0.01890968	0.32971832	0	294.82892	201.42734	5.6825762	5.6825762	99.084145	0	0.063102543	0.2443281	15.879017	7.5130072	4.260355	10.927877	5.0645928	2.8264334	2.6354883	47.642273	22.977726	8.767849	1	0	0	0	16	5.6825762	0	0	0	261.91794	20.098654	0	4.4712	3.1243138	16.78553	0	0	5.9423227	65.794373	0	181.14894	35.286369	2.7567475	9.1440001	0	16.78553	3.1243138	5.9423227	7.4738488	176.43184	35.286369	65.794373	16.129999	0.65873891	300.51147	416.50339	4.5879998	2.324903	-134.08983	-891.15924	104.31779	-7.9207201	7.9207201	-0.55338001	77.297874	11.640072	-0.57609868	54.039249	0.031394843	-1.3177379	1.2167883	4.84267	0.10587499	5.5277038	54.615349	1.9531242	-134.25661	-887.80157	96.469772	-8.11726	8.11726	-0.59182	0.25823686	6083.5962	4.7088437	1.8152452	-123.65311	-876.27496	84.520607	-8.1890402	8.1890402	-0.83753002	564.18573	315.79056	242.94289	554.92468	9.2610464	360.31705	278.41257	72.847672	81.90448	0.55972803	0.430608	0.98358512	0.01641489	0.6386497	0.49347678	323.33478	0.90452212	0.004915277	4.9646363	1.5452783	0.34806588	303.32812
0	Clc1ccc(cc1)c1[nH0]c(sc1)C(C#N)=Cc1ccc(F)cc1	184	14	0.5	1	7	3.4945061	8.7266779	1317	32	17	33	56.187077	1.7026386	10	4	0.11428571	17	35	1	5	0.14285715	16	1	13.404532	9.7735023	8.0049887	5.25876	0	340.80899	23	0	18	1	1	0	2	0	0	1	25	16.233841	11.819627	11.152199	7.5656462	0	0.45137304	5.643856	118	1.466702	1.2267853	-1.2267853	0.14659508	0.21058047	13.195359	51.561951	29.320351	19.760618	0	0	0	65.691597	92.832527	0	17.742489	11.908636	5.6825762	0	0.94282925	0.63003016	0.05717073	0.05717073	0.36996984	0	290.10489	193.85783	17.591211	17.591211	113.83828	0	1.225	-1.227	1.225	-1.227	0.14693877	0.21026894	0.94282925	0.6228525	0.05717073	0.05717073	0.3771475	0	290.10489	191.64929	17.591211	17.591211	116.04682	0	0.14693877	0.21026894	17.811199	8.3927336	4.7593293	13.217167	6.1367917	3.4412127	3.5265653	46.184929	16.815069	9.4505644	2	0	0	0	19	23.425066	0	0	0	261.77792	15.375164	0	5.9643841	0	16.78553	0	47.661102	4.115149	0	0	178.71101	17.643185	85.386444	9.3430996	0	62.805	0	20.716896	21.749521	156.96149	17.643185	70.426331	36.68	0.81796783	307.69611	416.65329	5.2290001	0.79991627	-169.40353	-1019.2787	89.31662	-8.7788696	8.7788696	-1.42644	57.951889	9.4637852	-1.2891772	43.08831	0.000382712	-4.1283998	0.39313	4.8960104	4.3126674	0.11027327	44.377487	0.63936609	-169.82849	-1016.5299	78.59407	-9.0101805	9.0101805	-1.5747499	0.60426801	7552.5679	4.7075157	2.2685902	-153.97551	-991.20648	97.606697	-9.0264997	9.0264997	-1.69528	566.70789	238.67033	322.72577	527.08105	39.626789	292.37115	395.98453	84.055443	103.61337	0.42115232	0.56947464	0.93007547	0.069924541	0.51591158	0.69874543	327.29007	1.0771247	0.000130406	4.1592207	1.9143556	0.047496479	316.40625
0	Brc1ccc(N2C(=O)C3ON=C(C(=O)c4ccc(Cl)cc4)C3C2=O)cc1	184	14	0.5	1	7	3.4340425	9.1042566	1643	45	12	36	67.839371	1.884427	10	3	0.07692308	12	39	4	3	0.07692308	23	0	15.398777	9.7735023	8.8160963	5.342093	0	433.64499	26	1	18	1	0	0	2	4	0	0	29	18.421921	11.430357	12.469234	7.2659864	0	0.42228913	5.8579812	144	1.4474655	1.9252779	-1.9252779	0.13870038	0.14817071	13.24588	45.088024	6.6995511	4.9049287	21.408051	12.949531	0	98.03923	73.206795	10.885262	0	5.9023595	40.700764	0	0.75689691	0.68682748	0.13993655	0.24310306	0.31317252	0.10316651	252.06967	228.73441	46.603123	80.960701	104.29597	34.357582	1.926	-1.927	1.926	-1.927	0.13862929	0.14789829	0.75689691	0.68682748	0.13993655	0.24310306	0.31317252	0.10316651	252.06967	228.73441	46.603123	80.960701	104.29597	34.357582	0.13862929	0.14789829	19.322235	7.7879934	3.5603333	16.038141	6.4133496	2.9153469	3.9560845	48.985931	19.412069	9.863657	4	0	0	0	15	51.586025	0	0	0	219.32231	53.659042	0	3.3292	3.1243138	18.961926	65.411842	0	31.458588	19.399862	0	147.70119	0	87.859482	9.9279499	82.805412	19.399862	7.53511	9.6542244	9.312459	141.14548	18.961926	85.102737	76.040001	0.96797317	333.03036	447.99277	3.4579999	2.3710804	-210.69984	-1384.8702	46.966579	-9.4299698	9.4299698	-1.14364	89.627243	36.634243	-5.1871815	38.27961	0.16979404	-3.4758861	-0.18896121	5.0116119	0.69532031	9.7209511	43.466793	1.7850888	-210.01582	-1374.0709	-1.96055	-9.7202702	9.7202702	-1.09791	0.23614427	10074.456	4.819962	2.6144722	-193.01738	-1356.8303	14.60177	-9.5241203	9.5241203	-1.13517	596.52631	198.54643	397.97989	479.24481	117.28149	382.40042	766.90723	199.43344	384.50681	0.33283767	0.6671623	0.80339259	0.19660741	0.64104539	1.2856218	355.80209	1.3297532	0.10690736	3.6452682	1.7438002	1.191882	326.10938
0	O=[N+]([O-])c1ccc(cc1)C(=Cc1ccccc1[N+](=O)[O-])C(=O)O	184	11	0.45454547	0.83333331	6	3.2963951	8.762661	1222	35	12	33	57.132591	1.7312906	10	6	0.17647059	12	34	4	7	0.20588236	18	0	11.579035	8.1961527	6.3313088	4.7260675	0	314.25299	23	0	15	0	0	0	2	6	0	0	24	16.982763	9.828063	10.896754	6.7659864	0	0.43892586	5.5849624	114	1.967322	1.9256603	-1.9256603	0.15154716	0.1700587	36.764713	50.861622	0	0	10.324173	28.107601	0	51.228157	24.509808	0	0	0	81.429016	7.7675405	0.56140357	0.56679964	0.30652514	0.43859646	0.43320036	0.1320713	163.3643	164.93452	89.196556	127.62833	126.05811	38.431774	1.929	-1.923	1.929	-1.923	0.15137377	0.17004681	0.56140357	0.56679964	0.30652514	0.43859646	0.43320036	0.1320713	163.3643	164.93452	89.196556	127.62833	126.05811	38.431774	0.15137377	0.17004681	19.326389	8.909091	5.2349792	12.928	5.840044	3.3790174	3.2826126	40.079929	14.40207	7.8711224	2	0	0	2	14	0	0	0	0	156.95815	95.969696	27.133842	3.1282001	0	21.916697	23.862217	127.25524	6.37115	0	0	144.33105	17.643185	5.513495	8.16996	38.033447	0	127.25524	6.37115	8.69907	141.14548	25.388649	0	128.94	0.8522467	290.99261	368.73477	3.8010001	8.1929464	-190.23505	-1186.6481	-6.3688102	-10.58227	10.58227	-1.49155	82.931618	9.0983238	-5.8334184	43.647942	0.082063556	-9.9921303	1.4426473	3.7364311	3.5883591	24.92421	49.481361	7.3329382	-190.69221	-1173.1038	11.13646	-10.54629	10.54629	-1.57335	1.7924991	4656.1348	3.8492229	8.4599457	-173.9371	-1163.3103	-36.590179	-10.69811	10.69811	-1.56612	503.79733	234.71642	269.0809	289.78476	214.01257	452.76797	517.44257	34.364491	64.674622	0.46589452	0.53410548	0.57520109	0.42479894	0.89871055	1.0270848	295.43143	1.1805007	0.080866568	3.4806447	1.4489648	0.98979259	266.20312
0	[N+]=1=NC(C)=C(C=Cc2ccccc2)C=1C	184	8	0.5	1	4	2.8885729	7.4853649	395	18	6	28	36.394505	1.2998037	13	4	0.13793103	6	29	4	5	0.1724138	19	0	8.9358788	8.0414515	4.9685807	4.3213673	0	197.261	15	0	13	0	0	0	2	0	0	0	16	10.673362	9.2591486	7.2708569	5.9543605	0	0.59002918	5	74	1.7328739	1.4317347	-0.43173462	0.24424067	0.14296521	44.339993	41.487282	16.12059	0	0	0	6.6995511	33.211121	73.529427	0	0	0	0	0	0.96889544	0.4955734	0	0.031104576	0.5044266	0.031104576	208.68842	106.74055	0	6.6995511	108.64742	6.6995511	0.727	-0.72899997	0.727	-0.72899997	0.086657494	0.24691358	1	0.67009455	0	0	0.32990545	0	215.38795	144.33031	0	0	71.057663	0	0.086657494	0.24691358	11.484375	5.3650794	2.9822485	7.7298808	3.4974167	1.8933506	1.8023076	33.74831	15.531691	6.2236156	1	0	1	0	11	9.4210396	0	9.4210396	0	173.89345	13.399102	0	3.1087	0	18.194534	0	0	3.185575	22.60533	0	105.85911	17.643185	66.652031	6.1545401	15.437786	16.663008	0	9.1278973	0	105.85911	20.399931	66.652031	24.719999	0.66818911	215.38795	295.21732	3.74	2.1775749	-98.387604	-575.16913	88.983719	-8.5530796	8.5530796	-0.01117	52.930401	22.746992	-0.18142927	20.838291	0.035170212	-1.5901141	-0.41605374	5.4082513	6.0395236	4.3177519	21.01972	2.0666468	-98.584251	-572.4903	61.829632	-8.6843004	8.6843004	-0.085320003	0.35074174	2191.6226	3.324723	2.3916466	-90.154411	-562.21661	69.026451	-8.67103	8.67103	-0.14277001	437.62494	261.5387	176.08624	414.96063	22.664295	223.61559	151.08199	85.452461	72.533592	0.59763205	0.40236792	0.94821072	0.051789314	0.51097542	0.34523168	245.70151	0.9037903	0.020494713	3.1244416	1.7983688	0.44729429	219.375
0	O=C1CC=CCC(=O)CC=CC1	184	7	0.2857143	0.40000001	5	2.5071549	6.8674874	202	14	0	24	31.800268	1.3250113	12	0	0	0	24	4	0	0	20	0	6.9543247	6.1378284	4.1221218	3.7138734	0	164.20399	12	0	10	0	0	0	0	2	0	0	12	8.8115549	6.8115549	5.7876935	4.6329932	0	0.65002245	4.5849624	52	2.2247062	0.91534024	-0.91534024	0.15375444	0.3242045	68.928345	17.061544	16.917038	0	0	0	0	0	49.019615	0	0	0	27.133842	0	0.84846538	0.42529485	0.15153459	0.15153459	0.57470512	0	151.92654	76.153458	27.133842	27.133842	102.90692	0	0.91000003	-0.91399997	0.91000003	-0.91399997	0.15494506	0.3249453	0.84846538	0.42529485	0.15153459	0.15153459	0.57470512	0	151.92654	76.153458	27.133842	27.133842	102.90692	0	0.15494506	0.3249453	10.083333	5.6122451	4.5918369	7.3753104	3.9749055	3.1702688	2.4430134	27.205517	15.034484	4.8147302	2	0	0	0	8	27.133842	0	0	0	126.46796	16.917038	0	1.811	0	11.375222	47.724434	0	0	0	0	70.572739	75.473625	0	4.6761999	47.724434	0	0	0	0	146.04636	11.375222	0	34.139999	0.69919854	179.06038	234.84601	0.68800002	0.023895606	-90.436302	-482.34537	-46.599579	-9.8349104	9.8349104	0.66896999	18.210669	14.839911	0.061744411	11.942906	0.034227476	-3.5234663	0.020235086	1.9163728	0.67417514	-10.542985	11.881163	0.28261811	-90.70826	-475.26453	-41.230209	-10.03734	10.03734	0.46173	0.004666816	856.22272	2.2835026	0.12340584	-84.828651	-472.29657	-45.096771	-9.9819202	9.9819202	0.57314003	348.16177	245.25659	102.9052	293.23926	54.922535	223.18349	94.055351	142.35139	129.12814	0.70443285	0.29556718	0.84224993	0.15775004	0.64103389	0.2701484	189.36345	0.94015527	0.18533494	1.9284159	1.5697482	0.83019352	174.65625
0	O=C1NC(C)=C(C(=O)OCCC)C(N1)c1ccc2OCOc2c1	184.2	11	0.45454547	0.83333331	6	3.1813233	8.7773676	1149	36	6	41	66.991341	1.6339352	18	7	0.1627907	6	43	3	7	0.1627907	34	0	12.971963	9.9307213	7.4478121	4.522491	0	318.32898	23	0	16	0	0	0	2	5	0	0	25	16.396976	10.861443	11.096556	5.5841169	0	0.45137304	5.643856	120	1.7016391	2.3294144	-2.3294144	0.13780254	0.14037715	40.822639	54.428883	16.917038	38.439301	0	14.708499	17.440542	54.167339	31.002581	0	0	13.566921	13.566921	7.7850504	0.77854091	0.39653462	0.11530258	0.22145909	0.60346538	0.10615651	235.77777	120.08881	34.918892	67.067932	182.7569	32.14904	2.329	-2.3310001	2.329	-2.3310001	0.1378274	0.14028314	0.77854091	0.39653462	0.11530258	0.22145909	0.60346538	0.10615651	235.77777	120.08881	34.918892	67.067932	182.7569	32.14904	0.1378274	0.14028314	17.811199	7.9200001	3.9837031	14.166964	6.2294884	3.1069009	3.8370843	46.372272	28.661726	8.2641497	2	0	0	2	11	27.133842	0	0	11.365152	183.53444	63.276901	0	2.0919001	58.021278	12.57542	34.862103	43.91037	3.185575	5.9423227	0	52.929554	22.850374	101.0011	8.1034403	58.724319	21.999775	36.0215	23.596722	0	71.797958	56.48579	66.652031	85.889999	0.78332084	302.8457	406.38391	2.043	2.3068407	-186.97495	-1312.2292	-145.26785	-9.0869904	9.0869904	-0.21610001	45.072899	12.118998	-5.9420328	28.000341	0.005135083	-4.7469854	0.46187985	3.4800565	0.75200343	1.006488	33.942375	2.266746	-187.5779	-1302.5604	-159.4584	-9.0720196	9.0720196	-0.36474001	0.575019	3767.3428	3.4401665	2.3111818	-171.97246	-1287.9819	-158.64597	-9.1357803	9.1357803	-0.33090001	536.01361	371.39511	164.61852	424.32242	111.69121	864.97925	383.72577	206.7766	481.25348	0.69288373	0.3071163	0.79162616	0.20837381	1.6137261	0.71588808	332.00967	1.0983372	0.22739419	2.6367261	2.4364643	1.2573457	289.82812
0	[Cl-].O(C)c1cc2CC[N+](C)C(C)c2cc1OCc1ccccc1	184.5	11	1	0	0	3.2643299	8.6221352	1083	35	12	47	68.315956	1.4535309	24	7	0.14583333	12	48	0	7	0.14583333	36	0	14.690513	12.240123	7.8859167	5.6385164	0	333.85898	23	0	19	1	0	0	1	2	0	0	24	15.526733	13.53517	10.685872	7.3433366	0	0.43892586	5.5849624	114	0.0000000894	2.4184043	-2.4184043	0.144177	0.41349578	57.23444	123.89387	24.328386	0	0	0	8.6190128	47.674564	61.274521	0	0	0	0	46.176197	0.85158432	0.42016485	0.12507062	0.14841567	0.57983512	0.023345044	314.40579	155.12527	46.176197	54.795208	214.07571	8.6190128	2.421	-2.4159999	2.421	-2.4159999	0.14415531	0.41390729	0.85158432	0.42016485	0.12507062	0.14841567	0.57983512	0.023345044	314.40579	155.12527	46.176197	54.795208	214.07571	8.6190128	0.14415531	0.41390729	19.326389	8.909091	4.5454545	16.598215	7.5955501	3.8538048	5.4814167	54.32703	31.388968	9.7329845	0	1	1	0	17	0	41.168686	0	0	281.11746	21.924551	0	-0.22813	77.62558	0	0	18.439579	9.5567245	87.14946	0	123.50229	3.9819686	64.739128	8.7956696	55.625805	21.999775	0	24.025549	0	163.29695	18.439579	101.60707	22.9	0.71200401	369.20099	468.90045	4.7757401	16.929729	-172.68024	-1270.4463	1.2088701	-7.5532699	7.5532699	-0.55808002	95.139931	14.699968	21.745888	74.788277	0.014977916	-119.71085	1.1362277	6.1844339	0.20170827	-1.6839526	53.042389	20.078159	-172.23796	-1258.2006	34.029991	-6.7858901	6.7858901	-1.21723	17.003929	10144.64	5.5123501	30.372137	-159.77641	-1245.1665	9.7782698	-6.5250602	6.5250602	-2.0711801	718.48883	446.7081	271.78073	571.0094	147.47939	1081.4802	656.62225	174.92735	424.858	0.62173283	0.37826717	0.79473668	0.2052633	1.5052152	0.91389352	390.09198	1.0068314	0.13189994	4.1448069	2.013375	1.5053123	331.59375
0	O=C1OC(O)c2cc(OC)cc(OC)c21	184.5	7	0.42857143	0.75	4	2.5320318	7.5478401	331	24	6	25	38.048203	1.5219281	10	5	0.1923077	6	26	1	5	0.1923077	19	0	8.3122578	6.2320509	4.3202701	2.1933756	0	210.185	15	0	10	0	0	0	0	5	0	0	16	10.999636	6.878315	7.1682339	2.9663265	0	0.59002918	5	78	2.1490302	1.6173002	-1.6173002	0.18501665	0.22439243	52.203854	57.514053	0	11.154908	10.324173	14.708499	0	24.509808	0	0	0	0	16.070677	12.775052	0.72960895	0.26776704	0.14476353	0.27039108	0.73223293	0.12562753	145.38263	53.355537	28.84573	53.878403	145.90549	25.032671	1.62	-1.618	1.62	-1.618	0.1845679	0.22435105	0.72960895	0.26776704	0.14476353	0.27039108	0.73223293	0.12562753	145.38263	53.355537	28.84573	53.878403	145.90549	25.032671	0.1845679	0.22435105	11.484375	4.47259	1.96875	9.076623	3.4702387	1.5045542	2.09987	28.277929	17.638069	5.1082654	2	0	0	1	7	13.566921	0	0	0	122.05943	39.136806	13.566921	0.96060002	47.385002	7.7454643	10.999887	0	30.233366	70.767738	0	35.286369	8.5265026	10.486856	5.0032301	34.862103	47.385002	0	25.384508	0	35.286369	7.7454643	70.767738	64.989998	0.82627749	199.26103	254.37579	1.153	6.0393252	-130.93521	-690.76068	-166.38094	-9.4475403	9.4475403	-0.58184999	46.938404	22.803764	-1.4232565	23.206802	0.001629525	-6.5880661	0.62818909	1.8310101	0.1948297	-1.5329911	24.63006	5.7709141	-131.42702	-687.33289	-179.06052	-9.28654	9.28654	-0.70766002	0.86626738	1601.642	2.7604625	5.507092	-121.71136	-678.56366	-170.27649	-9.4244804	9.4244804	-0.56453001	400.09872	296.33972	103.75898	267.39697	132.70174	480.07037	167.88203	192.58075	312.18832	0.74066657	0.25933346	0.66832751	0.33167246	1.1998798	0.41960153	214.63383	1.1022484	0.040620226	2.4582465	1.9590167	0.49544629	190.6875
0	Clc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C1C(=O)c2ccccc2C1=O	184.5	10	0.5	1	5	3.0936658	8.91502	1206	44	12	31	57.815468	1.865015	7	3	0.090909094	12	33	4	3	0.090909094	17	0	12.519262	8.0414515	7.0007815	4.8480763	0	346.68201	24	0	15	1	0	0	2	6	0	0	26	17.593494	9.4387932	11.324275	6.6161566	0	0.43739632	5.7004399	130	1.8401469	1.9408545	-1.9408545	0.15235312	0.14989242	6.6256189	50.168674	4.5197463	16.917038	0	13.399102	0	12.254904	78.601562	0	0	0	94.995941	0	0.60936272	0.66978043	0.3423492	0.39063728	0.33021957	0.048288085	169.08754	185.8524	94.995941	108.39504	91.63018	13.399102	1.939	-1.941	1.939	-1.941	0.152656	0.14992271	0.60936272	0.66978043	0.3423492	0.39063728	0.33021957	0.048288085	169.08754	185.8524	94.995941	108.39504	91.63018	13.399102	0.152656	0.14992271	18.781065	7.3188691	3.3599999	13.590334	5.2154093	2.3679578	2.9532981	40.259552	12.500449	8.105752	2	0	0	0	14	27.133842	0	0	0	145.84288	98.178238	0	3.3455	0	25.546455	0	101.87002	57.281158	0	4.4107962	109.35971	0	44.66214	8.2944803	61.895664	0	101.87002	13.967521	9.014102	105.85911	11.375222	39.148643	125.78	0.93861985	277.48257	369.35294	3.2709999	8.0428772	-204.61591	-1280.984	13.39511	-10.80217	10.80217	-2.0003099	63.434727	18.644672	-11.102059	27.194483	0.051208727	-8.6816444	0.25936797	4.4987812	0.57087106	12.786216	38.296543	7.7956209	-204.19296	-1269.5372	23.65242	-10.53946	10.53946	-2.07547	1.3658652	4530.9302	3.6151643	7.9403973	-185.64067	-1249.9762	-23.610411	-10.75242	10.75242	-1.89297	513.28619	161.46869	351.81754	295.53891	217.74731	313.0878	682.87781	190.34883	369.79001	0.31457826	0.68542171	0.57577801	0.42422202	0.60996729	1.3304036	301.84369	1.3002607	0.11975429	3.2675273	1.4861667	1.1307452	266.625
0	O=C1NC(C)=C(C(=O)OC(C)CC)C(N1)c1occc1	184.5	9	0.44444445	0.80000001	5	2.9784379	8.3803539	779	29	5	38	61.059628	1.6068323	18	8	0.20512821	5	39	3	8	0.20512821	31	0	11.726851	9.0938578	6.5519738	4.2253976	0	278.30798	20	0	14	0	0	0	2	4	0	0	21	14.698306	9.8698788	9.5240755	5.0116372	0	0.48464775	5.3923173	100	2.0771775	2.1118958	-2.1118958	0.15203932	0.22035758	53.618797	42.679897	15.869866	17.238026	0	14.708499	17.440542	70.706474	18.747677	0	0	13.566921	13.566921	5.2812943	0.77220005	0.42998791	0.11436939	0.22779994	0.57001209	0.11343054	218.86073	121.86929	32.415134	64.564178	161.55563	32.14904	2.1110001	-2.112	2.1110001	-2.112	0.15206063	0.22017045	0.77220005	0.42998791	0.11436939	0.22779994	0.57001209	0.11343054	218.86073	121.86929	32.415134	64.564178	161.55563	32.14904	0.15206063	0.22017045	16.371881	7.3198571	4.0233746	12.73939	5.6147604	3.0539143	3.5764313	42.050274	26.745726	7.4130082	2	0	0	2	10	27.133842	0	0	11.365152	175.07591	52.314625	0	2.3447001	36.0215	12.57542	41.330753	0	5.4488211	15.449669	0	55.192799	22.850374	123.84026	7.1772399	68.231667	0	36.0215	21.841761	0	74.061203	12.57542	99.978043	80.57	0.75903153	283.42493	366.66196	1.515	2.2191408	-161.96523	-1087.5795	-108.22078	-9.32901	9.32901	-0.19176	22.615244	8.3522387	-7.7148614	13.018238	0.008834709	-4.3214231	0.31077483	1.4047658	0.70792693	-0.47960722	20.733099	2.1047053	-162.51794	-1076.9677	-121.989	-9.3058901	9.3058901	-0.28466001	0.51538473	2862.354	3.2069991	2.2179992	-148.96466	-1065.6896	-127.08799	-9.1756401	9.1756401	-0.31347999	504.3718	343.30511	161.06667	419.27353	85.098251	724.7171	340.17279	182.23846	384.54434	0.68065888	0.31934112	0.83127874	0.16872127	1.4368708	0.67444849	308.92352	1.0572003	0.13497335	2.81443	2.1032391	1.0339855	263.25
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1ccccc1)C	184.5	12	0.5	1	6	3.3014834	9.2492647	1722	47	18	45	64.032814	1.4229515	18	5	0.10416666	18	48	3	6	0.125	27	0	14.832793	13.082904	8.6944828	7.1487174	0	354.409	27	0	23	0	0	0	2	2	0	0	30	18.802753	15.518297	13.164703	10.193506	0	0.41024774	5.9068904	144	1.5245045	1.8926574	-1.8926574	0.14138815	0.1893398	15.004698	97.180672	0	0	10.324173	12.949531	0	80.022194	110.29414	0	0	0	19.249496	7.7675405	0.85744947	0.61603749	0.076580547	0.14255051	0.38396251	0.065969959	302.50171	217.33337	27.017036	50.290741	135.45908	23.273705	1.8940001	-1.895	1.8940001	-1.895	0.14149947	0.1889182	0.85744947	0.61603749	0.076580547	0.14255051	0.38396251	0.065969959	302.50171	217.33337	27.017036	50.290741	135.45908	23.273705	0.14149947	0.1889182	20.280001	9.212018	4.3022122	13.445913	6.0020418	2.7668078	2.9889977	56.286274	23.935726	10.611888	3	0	0	1	17	19.249496	0	0	0	255.14445	48.206257	13.566921	5.4266	3.1243138	8.0155315	23.862217	25.385227	3.185575	19.971104	0	252.24802	0	41.596256	10.87898	23.862217	16.78553	28.509541	6.37115	13.513671	247.00458	8.0155315	33.326015	52.900002	0.71134806	352.79245	498.22165	4.5240002	5.390924	-184.05743	-1409.1761	57.876389	-8.7940197	8.7940197	-0.85566998	116.24782	9.0982189	0.033094615	67.083488	0.10085734	-3.6836762	1.9614755	6.2699132	0.41063914	31.733864	67.050392	5.4453979	-184.35287	-1399.6245	34.120232	-8.6670704	8.6670704	-0.86188	0.55967546	6007.564	4.1171513	5.0733747	-169.65593	-1379.0671	28.212429	-8.7625504	8.7625504	-0.85904002	615.77625	351.36545	264.4108	554.52637	61.249897	665.48621	501.05844	86.954666	164.42773	0.57060575	0.42939427	0.90053225	0.099467777	1.0807272	0.81370211	377.9335	1.0109273	0.057253379	3.9264259	2.2726912	0.93950254	350.57812
0	Oc1c2ccccc2[nH0](N2CCCCC2)c1c1[nH0]cccc1	184.5	9	0.44444445	0.80000001	5	2.9127698	8.6731491	934	37	15	41	59.135471	1.4423286	19	3	0.06818182	16	44	0	3	0.06818182	28	0	12.443191	10.654336	7.8511071	5.8660254	0	293.37	22	0	18	0	0	0	3	1	0	0	25	14.940947	12.07914	10.860173	7.5580783	0	0.47938794	5.643856	120	1.5952878	1.563326	-1.563326	0.13907957	0.22840932	87.992966	47.52219	15.158071	0	10.324173	0	0	54.167339	57.720928	0	0	0	5.6825762	7.7675405	0.91697061	0.43773216	0.046973228	0.083029404	0.56226784	0.036056172	262.56149	125.33839	13.450116	23.774288	160.99741	10.324173	1.566	-1.563	1.566	-1.563	0.13856961	0.22840691	0.91697061	0.43773216	0.046973228	0.083029404	0.56226784	0.036056172	262.56149	125.33839	13.450116	23.774288	160.99741	10.324173	0.13856961	0.22840691	15.5232	6.8571429	2.9219532	11.498276	5.0006609	2.1068695	2.6135898	48.451069	24.730932	8.7215195	2	0	0	1	14	5.6825762	0	0	0	221.192	28.557173	13.566921	3.5308001	28.387018	18.562099	0	36.879158	0	0	0	150.94725	56.605217	5.2434282	8.8635798	0	43.947327	3.0017917	5.2434282	10.230597	197.32187	36.879158	0	41.290001	0.70590425	286.33578	415.59457	2.87953	1.8319304	-151.96571	-1135.7174	85.663651	-8.0077696	8.0077696	-0.15361001	49.89843	8.6866779	3.7068183	43.039135	0.00819808	-1.5669339	0.41159597	3.697351	0.20582563	-5.9445286	39.332317	1.4548274	-152.30409	-1131.2139	50.032581	-8.0284796	8.0284796	-0.23588	0.33498085	3146.4805	3.27495	1.8451331	-138.94144	-1110.0447	51.6134	-8.0238895	8.0238895	-0.25468999	522.37347	365.05914	157.31433	481.27197	41.101513	571.68262	245.88229	207.74483	325.80035	0.698847	0.30115297	0.92131776	0.078682229	1.0943944	0.47070211	324.6778	0.97805279	0.14673372	2.6580203	2.4228613	1.0181769	299.95312
0	S1C(=NC(=O)C)N(N=C1C(=O)C)c1ccccc1[N+](=O)[O-]	184.5	8	0.5	1	4	2.9464281	8.531004	881	31	6	31	61.341255	1.9787501	10	6	0.1875	6	32	5	7	0.21875	21	0	11.955994	7.309401	6.6171327	3.0773504	0	306.302	21	0	12	0	0	0	4	4	0	1	22	15.568549	8.2925291	9.8967543	4.1378636	0	0.46827638	5.4594316	106	2.1316531	1.7880949	-1.7880949	0.16569676	0.16224319	75.342575	21.089579	6.6995511	30.300756	12.949531	6.6995511	0	32.015522	24.509808	0	15.103616	0	61.064888	0	0.71756148	0.46432915	0.21368143	0.28243852	0.53567088	0.068757087	205.0614	132.69383	61.064888	80.713974	153.08154	19.649082	1.79	-1.788	1.79	-1.788	0.16536313	0.16219239	0.71756148	0.46432915	0.21368143	0.28243852	0.53567088	0.068757087	205.0614	132.69383	61.064888	80.713974	153.08154	19.649082	0.16536313	0.16219239	17.355371	7.5130072	4.260355	12.42966	5.2829099	2.9536471	3.126894	38.295929	19.684071	7.5615287	4	0	0	0	8	42.237457	0	0	0	145.83952	90.580437	0	1.725	3.0017917	19.846996	47.724434	50.935009	0	33.448536	0	70.572739	0	104.38506	7.93994	54.810047	33.448536	53.936798	0	5.513495	70.572739	12.76138	98.871574	107.92	0.88478982	285.77539	346.18616	3.2060001	4.1543431	-172.22137	-1075.7595	53.370392	-9.3476	9.3476	-1.18134	68.068115	20.910765	-2.0883694	27.005804	0.34238502	-5.3275142	-1.245023	3.8089364	0.40392673	17.245249	29.094173	3.4911501	-174.15988	-1078.1713	21.155689	-9.71523	9.71523	-1.10472	1.1835818	3228.8164	3.2467344	4.1336894	-155.25713	-1042.3496	17.87344	-9.42871	9.42871	-1.43463	503.93921	283.45566	220.48355	358.32336	145.61583	507.38562	394.22458	62.972115	113.16106	0.56247985	0.43752012	0.71104485	0.28895515	1.0068389	0.78228599	294.32129	1.2141291	0.1313369	2.6935537	2.4033711	0.97615552	252.28125
0	SC(=NNC)C(N)=NNC	184.5	7	0.42857143	0.75	4	2.5456858	6.2970519	135	10	0	21	34.575279	1.6464418	11	7	0.34999999	0	20	2	9	0.44999999	18	0	6.8134184	3	3.1039226	0.25	1	161.233	10	0	4	0	0	0	5	0	0	1	9	7.9831276	3.1547005	4.7187438	0.33333334	0	0.68007702	4.1699252	38	3.4283018	1.2992066	-1.2992066	0.1321238	0.29287273	72.069695	0	25.019123	37.104202	0	0	0	0	0	26.362989	18.842079	7.7507091	0	6.6511192	0.92568713	0.30756927	0.074312873	0.074312873	0.69243073	0	179.39809	59.606895	14.401829	14.401829	134.19302	0	1.3	-1.301	1.3	-1.301	0.13230769	0.29285166	0.92568713	0.30756927	0.074312873	0.074312873	0.69243073	0	179.39809	59.606895	14.401829	14.401829	134.19302	0	0.13230769	0.29285166	10	5.7600002	4.48	9.681222	5.5544901	4.3062901	5.3774252	22.774723	14.965277	4.1242938	2	0	0	3	3	18.842079	0	0	36.584568	99.183434	19.866175	0	-1.2873	68.673645	3.4498267	0	0	0	145.22749	0	0	0	0	4.6163802	0	33.326015	35.776459	0	32.897186	0	3.4498267	111.90149	113.6	0.81653827	193.79991	197.4592	0.62099999	2.2380843	-81.987411	-395.78653	82.771873	-8.40065	8.40065	0.40504	43.389606	14.462831	3.1996269	13.419864	0.079171769	-2.5165606	0.10259482	7.9834738	8.9258518	7.3416715	10.220237	1.9451637	-83.733505	-398.03601	63.26511	-9.3645096	9.3645096	0.24902	0.16826338	897.54388	2.3593962	2.2699711	-71.061951	-377.24478	78.199013	-8.8377895	8.8377895	-0.24969	373.22876	280.06619	93.162567	360.28729	12.941474	364.08606	121.2045	186.90364	242.88156	0.75038749	0.2496125	0.96532565	0.034674376	0.97550374	0.32474586	194.08096	1.0857441	0.1969679	2.2344313	1.5562451	0.99166441	148.5
0	Clc1ccc(Cl)c(N2C(=O)C3ON=C(C(=O)c4ccccc4)C3C2=O)c1	184.5	12	0.5	1	6	3.327693	9.1215162	1577	46	12	36	65.839371	1.8288714	10	3	0.07692308	12	39	4	3	0.07692308	23	0	14.56871	9.7735023	8.4070454	5.3480763	0	389.194	26	0	18	2	0	0	2	4	0	0	29	18.421921	11.430357	12.486071	7.2828231	0	0.42228913	5.8579812	144	1.5055002	1.9909933	-1.9909933	0.13414328	0.14328015	10.993672	49.607773	6.6995511	4.9049287	21.408051	12.949531	0	36.764713	120.43842	10.885262	0	5.9023595	40.700764	0	0.7479862	0.66828996	0.14506581	0.25201383	0.33171001	0.106948	240.29431	214.69151	46.603123	80.960701	106.56351	34.357582	1.99	-1.99	1.99	-1.99	0.13417086	0.14321607	0.7479862	0.66828996	0.14506581	0.25201383	0.33171001	0.106948	240.29431	214.69151	46.603123	80.960701	106.56351	34.357582	0.13417086	0.14321607	19.322235	7.7879934	3.4464099	15.392922	6.1441789	2.7001002	3.6375718	48.115929	18.54207	9.5864601	4	0	0	0	15	51.586025	0	0	0	207.54694	53.659042	0	3.1731	3.1243138	18.961926	65.411842	0	31.458588	19.399862	0	148.14668	0	81.054039	9.6205502	82.805412	19.399862	7.53511	9.6542244	9.7579603	141.14548	18.961926	78.297287	76.040001	0.89477873	321.255	434.96115	3.2869999	3.3826823	-211.5802	-1401.2365	39.59465	-9.6178799	9.6178799	-0.90183002	99.906822	36.572609	-4.1866794	36.862221	0.89678234	-3.8638442	-0.5462901	5.0399871	0.49554458	21.081512	41.048901	3.2498636	-210.31395	-1386.9264	-9.8299198	-9.9195204	9.9195204	-0.91179001	0.42484593	6770.4053	4.1708469	3.4685102	-191.42508	-1369.1611	2.5585401	-9.3239698	9.3239698	-0.9192	584.42029	213.90625	370.51404	473.02859	111.39169	425.67343	737.32294	156.6078	311.64951	0.36601442	0.63398558	0.809398	0.19060203	0.7283687	1.2616314	345.66721	1.2383006	0.080901518	3.9782581	1.5586416	1.1315436	314.29688
0	[O-][nH0+]1ccc(C)c(C#N)c1	184.8	5	0.40000001	0.66666669	3	2.1862772	6.3334241	115	12	6	16	26.838741	1.6774213	6	2	0.125	6	16	0	2	0.125	9	1	5.5347261	4.2320509	2.8332624	1.9106836	0	134.138	10	0	7	0	0	0	2	1	0	0	10	7.5604777	4.9831276	4.736382	2.6354284	0	0.72192812	4.321928	46	2.4328337	1.0254382	-1.0254382	0.18682168	0.53652447	25.051062	4.2653861	31.038818	33.491833	0	0	0	20.956217	0	0	17.742489	0	0	16.965525	0.88652682	0.37230778	0.11347317	0.11347317	0.62769222	0	132.54581	55.66423	16.965525	16.965525	93.847099	0	1.027	-1.026	1.027	-1.026	0.18695229	0.53606236	0.88652682	0.37230778	0.11347317	0.11347317	0.62769222	0	132.54581	55.66423	16.965525	16.965525	93.847099	0	0.18695229	0.53606236	8.1000004	3.4082839	1.9911112	5.1582298	2.045284	1.1372133	1.0550046	19.322758	8.8372421	3.7936845	2	0	0	0	7	34.708015	0	0	0	110.53254	0	0	0.50010401	4.0465865	0	0	74.497238	6.37115	0	0	52.071899	0	33.326015	3.4854	4.0465865	31.059357	26.836138	22.972897	0	52.071899	0	33.326015	49.25	0.75293553	149.51132	178.15337	0.84600002	4.121511	-74.148727	-322.06363	66.90271	-9.2099895	9.2099895	-1.1239001	16.278698	2.3703353	-4.637969	12.362703	0.0000434	-11.215329	-0.046652064	1.6750721	0.74022156	-0.082804866	17.000673	3.7628634	-74.26757	-321.21631	71.470757	-9.1159897	9.1159897	-1.26455	1.3118094	678.03333	2.248276	3.9526594	-66.649063	-310.73386	56.79594	-9.4811296	9.4811296	-1.35938	312.15744	196.09409	116.06336	270.53601	41.621445	201.38863	119.08101	80.030724	82.307617	0.62818968	0.37181032	0.86666524	0.13333479	0.64515078	0.38147739	153.61681	0.99672955	0.028076021	1.8801329	1.5327965	0.3150332	134.57812
0	Oc1ccc2cc(N)ccc2c1	185	7	0.42857143	0.75	4	2.4399483	6.859551	186	16	10	21	30.490061	1.4519076	9	2	0.090909094	11	22	0	2	0.090909094	11	0	6.4886656	5.4641018	3.7383497	3.2260678	0	159.188	12	0	10	0	0	0	1	1	0	0	13	8.552042	6.5520415	5.7540202	4.5993195	0	0.68129086	4.7004399	62	1.9685656	0.93318373	-0.93318373	0.23287331	0.38557634	6.6995511	34.050835	17.238026	0	10.324173	0	0	53.436695	24.509808	0	0	0	0	14.418659	0.84600961	0.57484728	0.089736506	0.15399042	0.42515275	0.064253904	135.93492	92.365166	14.418659	24.742832	68.312584	10.324173	0.93099999	-0.93199998	0.93099999	-0.93199998	0.23308271	0.38626608	0.84600961	0.57484728	0.089736506	0.15399042	0.42515275	0.064253904	135.93492	92.365166	14.418659	24.742832	68.312584	10.324173	0.23308271	0.38626608	8.5917158	3.3950617	1.8595041	5.9571776	2.2660277	1.2041591	1.1249275	25.503138	9.1788626	4.7982979	1	0	0	2	8	0	0	0	17.742489	99.268044	15.158071	13.566921	2.1276	58.282413	0	0	0	0	0	0	111.00504	0	8.0001755	5.0025201	0	25.385227	0	5.2434282	7.9026761	138.75629	0	0	46.25	0.71040463	160.67775	224.08073	2.2219999	2.217536	-83.750969	-419.13138	-4.4874601	-8.0492697	8.0492697	-0.26502001	42.406796	4.9972224	-1.2023962	27.083265	0.0000277	-1.770017	-0.17894924	2.9650075	0.038450282	7.5402207	28.285662	1.9622852	-83.904556	-417.92679	-8.5821304	-8.1749296	8.1749296	-0.39335999	0.28176782	1053.7314	2.5728223	1.8620746	-77.149025	-408.7681	-6.1743302	-8.1899204	8.1899204	-0.41068	348.44452	203.06943	145.37509	288.43542	60.009098	189.05763	135.48959	57.694336	53.56805	0.58278841	0.41721159	0.82778007	0.17221995	0.54257601	0.38884121	185.98018	0.96258801	0.000000126	2.5823538	1.4803028	0.00091731	165.375
0	N=C1N(N)C=Nc2[nH0]([nH0]cc21)C	185	6	0.5	1	3	2.2575951	6.8881464	175	18	5	20	31.419012	1.5709506	8	2	0.095238097	5	21	2	3	0.14285715	14	0	6.520905	3.6547005	3.3895047	0.78867513	1	164.172	12	0	6	0	0	0	6	0	0	0	13	8.7151785	4.1462646	5.6983771	1.0749149	0	0.68129086	4.7004399	64	2.1161771	1.4150703	-1.4150703	0.13310458	0.19907039	36.034847	23.219841	42.740337	31.000139	0	0	0	0	0	0	9.4210396	16.072159	12.196804	0	0.83437949	0.22081593	0.16562051	0.16562051	0.7791841	0	142.4162	37.690002	28.268963	28.268963	132.99516	0	1.413	-1.415	1.413	-1.415	0.13305025	0.19929329	0.83437949	0.22081593	0.16562051	0.16562051	0.7791841	0	142.4162	37.690002	28.268963	28.268963	132.99516	0	0.13305025	0.19929329	8.5917158	3.0470915	1.3313609	5.6072483	1.9013158	0.80159026	0.88842916	22.494345	12.045656	4.1055927	4	0	0	2	4	15.103616	0	0	0	81.198021	22.381124	39.223442	-0.04623	32.774666	23.769291	16.78553	0	3.185575	16.78553	0	48.886322	0	35.225109	4.4496102	0	38.226898	31.671967	3.185575	35.102585	17.214357	2.3279202	49.682716	83.290001	0.81124568	170.68517	202.37025	-0.67400002	1.1128728	-91.754967	-463.48346	150.47089	-8.8546	8.8546	-0.30278999	25.425373	6.3494501	-0.81573087	16.872561	0.004031362	-4.5518947	0.2607547	1.191511	0.83943802	0.74706447	17.688292	1.0241103	-91.987648	-464.17267	99.107071	-9.0784502	9.0784502	-0.42951	0.21371463	893.02179	2.3322842	1.0544672	-78.268013	-442.32272	107.88464	-8.8089705	8.8089705	-0.51741999	335.65796	261.36182	74.29612	280.95285	54.705101	369.30426	105.12901	187.0657	264.17526	0.77865529	0.22134474	0.83702129	0.16297871	1.1002399	0.3132028	177.39995	1.0779735	0.023986323	2.3657446	1.494195	0.36639515	152.29688
0	FC(F)(F)c1[nH0][nH]c2OC(N)=C(C#N)C(c21)c1ccc(C)cc1	185	9	0.44444445	0.80000001	5	2.9548724	8.8052044	1046	40	11	34	63.561741	1.869463	11	5	0.1388889	11	36	1	5	0.1388889	23	1	11.90067	8.3867512	6.6220832	4.4373927	0	320.27399	23	0	15	0	3	0	4	1	0	0	25	16.775656	9.654336	10.824718	5.9072671	0	0.45137304	5.643856	126	1.8910733	2.02385	-2.02385	0.2155796	0.13911714	19.270084	39.569592	30.187557	28.268095	0	0	9.0455017	20.956217	51.228157	0	62.889435	0	13.030231	0	0.91956222	0.53964949	0.047478497	0.080437765	0.46035048	0.032959267	252.36914	148.10403	13.030231	22.075731	126.34083	9.0455017	2.0250001	-2.0239999	2.0250001	-2.0239999	0.21530864	0.13932806	0.91956222	0.53964949	0.047478497	0.080437765	0.46035048	0.032959267	252.36914	148.10403	13.030231	22.075731	126.34083	9.0455017	0.21530864	0.13932806	17.811199	6.7188368	3.3833141	12.611509	4.6761756	2.3240569	2.5640709	40.607723	18.210278	7.7079358	2	0	0	2	15	27.163528	0	0	27.163528	168.75604	35.102367	0	3.2666039	43.897076	16.663008	16.663008	47.661102	12.313473	8.0001755	12.170312	70.572739	0	83.020958	7.4183102	0	103.60259	24.422523	46.140793	32.897186	70.572739	0	33.326015	87.720001	0.86601651	274.44485	369.82434	2.9287601	5.6555533	-202.62035	-1289.8734	-39.181271	-9.2016401	9.2016401	-0.39025	42.68396	10.62389	-1.6323843	29.137421	0.034499776	-5.7982306	-0.066201605	4.6822038	0.45112875	-1.7278521	30.769806	5.4447799	-202.09764	-1278.0135	-73.387833	-9.3273296	9.3273296	-0.76450002	0.15597518	3348.0259	3.2332075	5.7829118	-182.48505	-1250.3252	-68.318031	-9.2959604	9.2959604	-0.68351001	494.71115	257.98245	236.72868	466.06186	28.64929	522.41449	479.13885	21.253765	43.275604	0.52148098	0.47851902	0.94208884	0.05791115	1.055999	0.96852249	299.36084	1.1917865	0.20450577	2.7270079	1.9340054	1.233216	268.73438
0	ON=C1C=C(OC)C2CCC1(C)C2(C)C	185	6	0.33333334	0.5	4	2.3279989	7.5698776	304	31	0	34	47.243565	1.3895166	19	6	0.17142858	0	35	2	7	0.2	33	0	9.8715897	8.5689144	5.4524813	4.416502	0	209.289	15	0	12	0	0	0	1	2	0	0	16	11.267585	8.8533716	6.9696922	4.7389817	0	0.59002918	5	84	2.3566761	1.0383703	-1.0383703	0.23750918	0.33881688	84.713058	32.219616	0	0	10.324173	0	0	29.65753	56.243034	10.885262	0	0	11.166143	2.503756	0.89906269	0.46466085	0.057506002	0.10093733	0.53533918	0.043431327	213.71851	110.45573	13.6699	23.994072	127.25685	10.324173	1.0420001	-1.039	1.0420001	-1.039	0.23704414	0.33878729	0.89906269	0.46466085	0.057506002	0.10093733	0.53533918	0.043431327	213.71851	110.45573	13.6699	23.994072	127.25685	10.324173	0.23704414	0.33878729	11.484375	3.5	1.3254437	10.188864	3.0767579	1.1564373	2.0899112	36.493069	22.686934	5.8820224	2	0	0	1	10	10.885262	0	0	0	173.51781	17.661827	16.965525	2.803	0	2.7567475	36.603989	0	4.4107962	60.027157	0	17.643185	37.736813	99.978043	5.9767799	10.999887	19.399862	30.014898	5.2434282	0	55.379993	2.7567475	135.36191	41.82	0.69564104	237.71257	300.85776	2.395	1.7513204	-114.64239	-726.52771	-20.230391	-9.19662	9.19662	0.14841001	387.12604	210.55498	0.098761171	86.311478	0.70239389	-3.472616	-0.37962815	71.901421	0.93154657	18.887709	86.042252	2.0422938	-114.89672	-724.37585	65.928879	-6.27356	6.27356	-2.62395	0.42518914	1282.5135	2.4754705	1.8938619	-106.77641	-714.00995	-22.170839	-9.4000502	9.4000502	0.025590001	403.39578	305.30923	98.086533	349.13882	54.256943	318.13223	101.91191	207.2227	216.22032	0.75684786	0.24315211	0.8654995	0.13450052	0.78863549	0.25263503	236.052	0.97082669	0.5725134	1.9466903	1.530987	1.4729557	215.57812
0	O=C1CCC2(C)C3CCC4(C)C(=O)CCC4(C)C3CCC2(C)C1	185	10	0.5	1	5	2.9353297	8.7882147	980	55	0	55	63.736118	1.1588385	32	4	0.068965517	0	58	2	4	0.068965517	56	0	15.335158	14.518661	9.7138557	9.3056068	0	316.48499	23	0	21	0	0	0	0	2	0	0	26	16.673363	14.673362	10.663068	9.5083675	0	0.46357921	5.7004399	142	1.7201713	1.2084769	-1.2084769	0.11562879	0.24608752	162.5963	0	16.917038	0	0	0	0	52.207878	74.990707	0	0	0	27.133842	0	0.9187234	0.46228662	0.081276581	0.081276581	0.53771335	0	306.71191	154.33243	27.133842	27.133842	179.51334	0	1.211	-1.209	1.211	-1.209	0.11560693	0.24565756	0.9187234	0.46228662	0.081276581	0.081276581	0.53771335	0	306.71191	154.33243	27.133842	27.133842	179.51334	0	0.11560693	0.24565756	16.467455	4.791111	1.8483512	15.175006	4.3979378	1.6916833	2.901684	59.901375	36.898624	9.165514	2	0	0	0	19	27.133842	0	0	0	264.32733	16.917038	0	4.9475002	0	11.375222	47.724434	0	8.8215923	0	0	0	169.81564	133.30406	9.0974998	47.724434	0	8.8215923	0	0	169.81564	11.375222	133.30406	34.139999	0.66813791	333.84576	473.68213	3.8410001	1.8211257	-163.54266	-1453.6598	-99.047493	-10.08412	10.08412	0.86980999	125.00135	26.911449	-1.0464816	56.141518	0.24792451	-5.4112473	0.70140654	15.2982	0.049371883	25.700857	57.188	1.6495115	-163.98476	-1432.6638	-28.95833	-10.46785	10.46785	0.65693003	0.3512229	3745.0967	3.4399724	1.7436861	-154.83211	-1434.1128	-105.65936	-10.31911	10.31911	0.79576999	507.15402	365.66534	141.48868	438.40897	68.745049	442.82074	171.0598	224.17668	271.76096	0.72101438	0.27898559	0.86444938	0.13555063	0.87314844	0.3372936	337.90051	0.93422997	0.22096418	2.8419194	1.5617783	1.3358961	338.76562
0	o1[nH0]c(c2ccccc2)c(c2ccccc2N)c1c1ccccc1	185	10	0.5	1	5	3.0709977	8.9222059	1227	38	23	40	54.638458	1.3659614	16	4	0.093023255	23	43	0	4	0.093023255	20	0	13.015716	11.582904	7.7976975	6.8987174	0	312.37198	24	0	21	0	0	0	2	1	0	0	27	16.35516	13.940947	11.843337	9.9494896	0	0.44886449	5.7548876	128	1.5450336	1.5241505	-1.5241505	0.11517302	0.23189175	13.325171	61.923943	23.937576	8.458519	0	0	0	12.254904	170.19902	0	0	0	0	12.553479	0.95852184	0.64432752	0.041478179	0.041478179	0.35567251	0	290.09912	195.0074	12.553479	12.553479	107.64521	0	1.524	-1.523	1.524	-1.523	0.11548556	0.23177938	0.95852184	0.64432752	0.041478179	0.041478179	0.35567251	0	290.09912	195.0074	12.553479	12.553479	107.64521	0	0.11548556	0.23177938	17.415638	8.1314831	3.7588758	11.403976	5.2168107	2.3761554	2.4788494	50.630688	18.747313	9.6547203	1	0	0	1	18	10.885262	0	0	17.742489	230.15308	27.759981	0	5.2578001	32.897186	19.596598	0	0	0	9.7341213	0	267.95245	0	2.7567475	9.7223396	9.7341213	19.596598	0	0	23.704617	279.90176	0	0	52.049999	0.70044535	302.65262	445.96198	5.277	3.3402853	-157.81291	-1171.8318	121.71814	-8.5797901	8.5797901	-0.60667002	79.469711	6.9766707	1.0843056	47.991974	0.012662903	-2.8340507	0.39578161	5.1214871	0.12384571	18.971132	46.907665	3.3375657	-158.0258	-1163.0094	92.087517	-8.8354998	8.8354998	-0.67365998	0.76527768	3925.9155	3.5451486	3.3655634	-145.2193	-1149.0305	112.44824	-8.6838303	8.6838303	-0.78548998	550.98767	309.09088	241.89679	534.21179	16.7759	471.0545	368.40881	67.194092	102.64569	0.56097603	0.43902397	0.96955305	0.03044696	0.85492748	0.66863352	341.79791	0.97941446	0.12513469	3.2756879	1.9922634	1.1587543	318.9375
0	s1cccc1C(=O)C=1SC(=N)N(N=1)c1cccc(c1)C(F)(F)F	185	11	0.45454547	0.83333331	6	3.3095534	8.7488508	1212	34	11	31	64.767342	2.0892692	8	4	0.12121212	11	33	3	5	0.15151516	19	0	12.92751	7.5414519	7.9628243	3.5267091	0	355.36398	23	0	14	0	3	0	3	1	0	2	25	16.61252	8.9138489	10.859192	4.9965835	0	0.45137304	5.643856	124	1.6009642	1.8885746	-1.8885746	0.22105846	0.15109944	4.2653861	34.500408	0	50.221867	8.458519	0	9.0455017	60.70993	36.764713	14.230966	45.146946	0	25.763725	0	0.85034055	0.63165426	0.089114547	0.14965948	0.36834574	0.06054493	245.84021	182.61629	25.763725	43.267746	106.49168	17.504021	1.888	-1.8890001	1.888	-1.8890001	0.22086865	0.15087348	0.85034055	0.63165426	0.089114547	0.14965948	0.36834574	0.06054493	245.84021	182.61629	25.763725	43.267746	106.49168	17.504021	0.22086865	0.15087348	17.811199	7.0869246	3.9837031	13.746908	5.4006405	3.006613	3.2279179	41.547344	19.852655	8.4291649	3	0	0	1	15	22.987961	0	0	0	203.3213	37.000309	17.742489	4.53477	3.0017917	7.5025969	0	0	28.406193	16.663008	7.7595162	153.34708	0	111.13432	8.5443201	23.862217	61.543346	42.433273	4.5439763	2.7567475	121.67512	7.5025969	63.497231	56.52	0.94900888	289.10797	374.45804	5.2287598	5.0130835	-203.17006	-1200.2085	-38.139599	-9.0327501	9.0327501	-1.03285	53.399235	20.537476	-0.23291102	23.148138	0.13074133	-4.0157471	-1.6732384	3.6053233	0.27478203	7.650794	23.38105	4.8555136	-205.5455	-1201.7286	-64.163452	-9.4207296	9.4207296	-1.04106	0.8520329	5392.3374	3.8953979	4.2105474	-184.41628	-1155.8014	-45.746948	-9.2475004	9.2475004	-1.24016	533.6886	206.00943	327.67917	462.36221	71.32637	388.9458	618.98596	121.66973	230.04013	0.38601056	0.61398947	0.86635208	0.13364792	0.7287879	1.159826	309.73965	1.297911	0.11149289	3.5595007	1.7939414	1.1885369	273.79688
0	S1C(=NNc2ccccc2)N(N=C1C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1	185	14	0.5	1	7	3.5956919	9.5387115	2567	45	18	45	79.926834	1.7761519	15	6	0.125	18	48	4	7	0.14583333	26	0	16.321247	11.582904	9.7283926	6.1427345	0	417.44901	30	0	21	0	0	0	5	3	0	1	33	20.924074	13.940947	14.614194	8.9326534	0	0.37824166	6.044394	156	1.3714108	2.1574798	-2.1574798	0.12598234	0.13181101	33.4179	70.442986	0	17.294626	21.625143	6.6995511	0	68.780235	98.03923	0	22.717434	0	47.497971	0	0.80382997	0.61326164	0.12288775	0.19617	0.38673836	0.073282249	310.69241	237.03487	47.497971	75.822662	149.48021	28.324696	2.158	-2.1559999	2.158	-2.1559999	0.12604263	0.13172542	0.80382997	0.61326164	0.12288775	0.19617	0.38673836	0.073282249	310.69241	237.03487	47.497971	75.822662	149.48021	28.324696	0.12604263	0.13172542	23.168043	11.227654	6.0810113	16.007875	7.6504178	4.1027799	4.082231	57.767895	23.532104	11.422009	3	0	0	1	17	32.409	0	0	9.4210396	247.31612	84.33046	0	4.4994998	3.0017917	32.47644	0	50.935009	27.047791	33.326015	0	247.00458	0	40.489784	11.88746	30.947832	33.326015	53.936798	3.185575	26.158472	247.00458	7.5025969	32.21954	102.88	0.80722219	386.51508	517.14264	6.723	3.2731645	-220.15794	-1631.272	180.05814	-8.2638502	8.2638502	-1.47815	104.04887	27.670469	-0.85597038	63.620819	0.042359717	-6.2968559	-0.91153842	7.4488182	0.71365529	6.1779456	64.476791	2.4263878	-222.0251	-1632.0625	142.01477	-9.2176304	9.2176304	-1.47229	0.7893548	8581.8955	4.5340877	3.4492431	-199.02768	-1587.2655	147.9146	-8.42519	8.42519	-1.49403	676.54285	318.52786	358.01498	542.83954	133.70331	687.38312	771.88031	39.487122	84.497177	0.47081697	0.52918303	0.80237275	0.19762728	1.016023	1.1409186	409.28012	1.1105597	0.083596937	4.1482782	2.5927947	1.1993973	375.89062
0	O=[N+]([O-])c1ccc2c(N=C(c3ccccc3)C2=O)c1	185	10	0.5	1	5	3.0605237	8.1937313	691	30	12	27	44.324104	1.6416335	8	2	0.068965517	12	29	3	2	0.068965517	14	0	9.7379742	7.6188021	5.6388102	4.3987174	0	252.22899	19	0	14	0	0	0	2	3	0	0	21	13.405413	9.1209555	9.1647034	6.2828231	0	0.51875818	5.3923173	102	1.6514359	1.3753762	-1.3753762	0.19862677	0.20716418	28.926888	44.850674	6.6995511	0	8.458519	6.6995511	0	12.254904	61.274521	0	0	5.6825762	47.497971	0	0.69264627	0.56987959	0.23918015	0.30735373	0.43012038	0.068173602	154.00653	126.70997	53.180546	68.338615	95.635185	15.158071	1.377	-1.373	1.377	-1.373	0.19825707	0.20757465	0.69264627	0.56987959	0.23918015	0.30735373	0.43012038	0.068173602	154.00653	126.70997	53.180546	68.338615	95.635185	15.158071	0.19825707	0.20757465	13.959184	5.7800002	2.7412255	8.988946	3.6209722	1.680473	1.7130907	34.580345	12.279656	6.835722	2	0	0	0	11	19.249496	0	0	0	134.91307	62.48822	0	2.9119	0	15.529975	0	50.935009	30.233366	16.78553	0	141.14548	0	5.513495	7.0065899	30.947832	16.78553	50.935009	6.37115	5.513495	141.14548	8.4443588	0	75.25	0.80497193	222.34515	313.33887	2.6830001	4.6262879	-141.88007	-806.03223	74.589607	-9.5936403	9.5936403	-2.15101	62.56078	22.094139	-1.6588832	36.387798	0.000190261	-4.1551104	0.49163908	3.5849812	0.34728205	0.002029887	38.046684	5.0668178	-142.12309	-801.58881	67.342743	-9.4779701	9.4779701	-2.11696	0.82576311	3377.019	3.6590576	4.5329442	-129.33095	-785.47943	48.166679	-9.6287498	9.6287498	-2.1943901	443.84262	227.77577	216.06685	315.08621	128.75639	313.64725	296.65979	11.70892	16.98745	0.51319039	0.48680961	0.70990527	0.2900947	0.70666319	0.66838956	244.7243	1.0990371	0.00000813	3.5836313	1.5269929	0.010216161	229.5
0	O=[N+]([O-])c1cc(ccc1C=NNc1ccccc1)C=NNc1ccccc1	185	17	0.47058824	0.8888889	9	3.8230906	9.1786041	2256	36	18	44	70.679924	1.6063619	17	7	0.15217391	18	46	3	9	0.19565217	25	0	14.318392	11.160254	8.1891174	6.1367512	0	359.38901	27	0	20	0	0	0	5	2	0	0	29	18.89913	13.493353	13.220346	8.9158163	0	0.40063059	5.8579812	132	1.344177	1.918316	-1.918316	0.14610636	0.1346563	44.608463	86.96328	0	17.238026	0	6.6995511	0	61.274521	85.784325	0	7.7507091	18.842079	33.931049	0	0.83620495	0.5717082	0.14534368	0.16379507	0.42829177	0.018451387	303.61932	207.58269	52.773129	59.472679	155.50932	6.6995511	1.92	-1.916	1.92	-1.916	0.14583333	0.13465554	0.83620495	0.5717082	0.14534368	0.16379507	0.42829177	0.018451387	303.61932	207.58269	52.773129	59.472679	155.50932	6.6995511	0.14583333	0.13465554	21.702734	11.869978	7.3955555	14.559127	7.8293285	4.8168464	4.2217851	53.639481	21.160519	10.34793	2	0	0	2	18	18.842079	0	0	18.842079	254.55455	54.029701	0	4.4868002	0	42.862072	34.428715	50.935009	6.37115	33.326015	0	229.36139	0	8.2702427	10.84138	7.0856161	33.326015	50.935009	6.37115	44.0467	229.36139	0	34.428715	94.599998	0.74649996	363.09201	481.43204	5.9260001	7.6530552	-193.53725	-1345.4797	172.69644	-8.4932499	8.4932499	-1.1928999	100.08366	18.540464	-1.9106492	58.238056	0.084871702	-8.2376966	0.86881417	4.1895442	0.70810163	18.161919	60.148705	6.191751	-193.83498	-1339.9579	168.73184	-8.7857103	8.7857103	-1.40098	1.5297778	9560.1562	5.157629	6.6742287	-174.46501	-1312.4796	152.45602	-8.7038002	8.7038002	-1.3789999	655.39142	357.29877	298.09265	561.7735	93.617928	686.01367	571.14551	59.206116	114.86812	0.54516852	0.45483148	0.85715723	0.14284277	1.0467236	0.8714571	387.25284	1.0288466	0.023193773	5.3049507	1.6800606	0.80791759	349.3125
0	Clc1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)OCC	185.2	10	0.5	1	5	2.997447	8.3772707	778	31	6	35	60.863689	1.7389625	15	6	0.16666667	6	36	3	6	0.16666667	27	0	11.952497	8.5938578	6.6124935	4.1058245	0	294.73801	20	0	14	1	0	0	2	3	0	0	21	14.698306	9.5769854	9.5240755	5.2507834	0	0.48464775	5.3923173	100	2.0841193	1.8216975	-1.8216975	0.17620887	0.17950161	36.811615	50.163494	0	17.238026	0	14.708499	17.440542	64.213699	54.091755	0	0	13.566921	13.566921	2.7775381	0.78192198	0.52082843	0.10510747	0.218078	0.47917157	0.11297053	222.51859	148.21684	29.911381	62.060421	136.36218	32.14904	1.821	-1.822	1.821	-1.822	0.17627677	0.1794731	0.78192198	0.52082843	0.10510747	0.218078	0.47917157	0.11297053	222.51859	148.21684	29.911381	62.060421	136.36218	32.14904	0.17627677	0.1794731	16.371881	7.3198571	4.0233746	13.542557	5.9903288	3.2668507	4.0562186	41.427895	21.970104	7.7051005	2	0	0	2	12	27.133842	0	0	11.365152	189.32768	41.352348	0	2.6528001	36.0215	12.57542	34.862103	20.926258	3.185575	5.9423227	0	74.073341	3.9819686	129.66289	7.5644398	58.724319	0	36.0215	13.109866	3.5006065	70.572739	33.501678	105.80067	67.43	0.80517453	284.57901	366.05481	2.316	3.2590883	-162.52292	-1042.6981	-86.512177	-9.3724604	9.3724604	-0.24484	38.577435	7.2932782	-6.4809999	25.834217	0.1363764	-4.2772961	0.23451966	2.5891962	0.80245543	2.4898462	32.315216	3.1627007	-162.08963	-1033.1215	-91.900749	-9.6382799	9.6382799	-0.47718	0.49479377	3411.0559	3.4019377	3.1759531	-147.97691	-1020.5941	-97.025757	-9.1794996	9.1794996	-0.38014999	505.64905	288.36801	217.28105	424.65417	80.994881	525.11816	395.88608	71.086952	129.23206	0.57029277	0.42970723	0.83981997	0.16018003	1.0385032	0.78292656	304.9097	1.0916222	0.23066689	2.4243841	2.2213378	1.1643782	270
0	s1c2ccccc2[nH0]c1C1=Cc2ccccc2OC1=N	185.5	10	0.5	1	5	3.0856795	8.3441896	785	32	15	30	47.987438	1.5995812	10	1	0.030303031	16	33	2	2	0.060606062	15	0	11.27636	8.6961527	7.0622578	4.7320509	0	278.33499	20	0	16	0	0	0	2	1	0	1	23	13.526733	10.405413	9.8096628	6.7828231	0	0.51481563	5.523562	112	1.4339758	1.338055	-1.338055	0.14112106	0.21685371	13.092692	53.546543	0	41.329163	0	0	0	40.949314	73.529427	0	0	0	20.383137	0	0.91606015	0.55537504	0.08393985	0.08393985	0.44462496	0	222.44713	134.86188	20.383137	20.383137	107.9684	0	1.337	-1.339	1.337	-1.339	0.14136125	0.21657954	0.91606015	0.55537504	0.08393985	0.08393985	0.44462496	0	222.44713	134.86188	20.383137	20.383137	107.9684	0	0.14136125	0.21657954	13.648394	5.6528926	2.6030245	9.4305134	3.8225973	1.7325394	1.8024527	40.729931	16.448071	8.0947714	2	0	0	1	13	5.6825762	0	0	0	170.63875	39.286972	17.742489	4.2065701	10.999887	21.60013	0	0	4.115149	0	0	178.89294	17.643185	36.521114	8.2287703	0	27.785418	31.671967	9.3585768	6.0755024	141.14548	22.457785	31.277687	45.970001	0.77704012	242.83028	358.19901	4.2490001	3.5641439	-134.94473	-846.36005	96.358398	-8.9404898	8.9404898	-1.16787	61.503494	16.862686	-0.54513758	37.063747	0.042581271	-5.5675588	-0.48647586	3.4795558	0.16898401	4.5414	37.608887	3.7645757	-136.58821	-845.86749	62.271969	-8.9235601	8.9235601	-1.1943099	0.54060644	3717.9463	3.6548338	3.6289222	-123.64126	-823.4928	83.354202	-8.915	8.915	-1.29969	487.05792	272.17282	214.88507	435.79306	51.264847	363.89508	287.73111	57.287758	76.163963	0.55881	0.44119	0.89474589	0.10525411	0.74712896	0.59075338	275.53397	1.0941244	0.026628273	3.9555373	1.4617752	0.64547139	254.39062
0	O=C1Oc2ccccc2c2[nH0]c(NCC)c(cc12)C(=O)OCC	185.5	11	0.45454547	0.83333331	6	3.1297343	8.7829914	1112	40	12	39	62.643818	1.6062517	16	7	0.17073171	12	41	2	7	0.17073171	27	0	12.881171	10.300965	7.428977	5.0689139	0	312.32498	23	0	17	0	0	0	2	4	0	0	25	16.396976	11.568549	11.151397	6.5472069	0	0.45137304	5.643856	120	1.7726673	1.9344383	-1.9344383	0.15554322	0.16109635	36.331627	64.384148	19.809576	0	0	14.708499	14.708499	56.44981	55.51239	0	0	5.6825762	29.774488	2.503756	0.7753064	0.49996778	0.12659287	0.22469357	0.50003225	0.098100685	232.48755	149.92302	37.960819	67.377823	149.94235	29.416998	1.934	-1.934	1.934	-1.934	0.15563598	0.16132368	0.7753064	0.49996778	0.12659287	0.22469357	0.50003225	0.098100685	232.48755	149.92302	37.960819	67.377823	149.94235	29.416998	0.15563598	0.16132368	17.811199	7.9200001	3.6651394	12.7192	5.5617304	2.5411644	3.0756853	45.996689	25.219313	8.5203047	3	0	0	1	12	32.816418	0	0	5.6825762	186.84297	60.773144	0	2.8896999	10.999887	50.287209	10.999887	39.365837	54.095581	0	0	94.158241	0	74.223381	8.4751701	58.724319	27.785418	0	11.614578	26.280993	88.215919	54.856766	66.652031	77.519997	0.76660198	299.86536	407.41479	2.928	4.5448608	-177.44728	-1201.4135	-100.54925	-9.1253996	9.1253996	-1.12465	76.439919	24.620745	-2.8284676	49.044083	0.003439404	-1.2139606	0.74924475	3.5612206	1.3007746	-1.538817	51.872551	3.9611187	-177.9111	-1193.3546	-112.16534	-9.1707401	9.1707401	-1.21102	0.34842536	4355.501	3.7343557	3.8372047	-163.04767	-1178.4393	-116.30611	-8.8968296	8.8968296	-1.19331	560.8053	360.7569	200.04843	463.45044	97.354858	697.7038	386.89365	160.70847	310.81018	0.64328367	0.35671636	0.82640171	0.17359832	1.2441106	0.68988943	323.02884	1.0397836	0.013154836	3.5508623	2.5098455	0.4072645	300.375
0	S=C(Nc1ccccc1OC)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	185.5	10	0.5	1	5	3.2533314	9.1369553	1610	43	12	55	76.98584	1.3997425	29	14	0.25	12	56	1	14	0.25	43	0	17.544308	14.964102	9.1804028	7.2320509	0	371.54498	26	0	22	0	0	0	1	2	0	1	27	19.698307	16.284092	11.946726	8.8601732	0	0.40176207	5.7548876	136	2.1351509	1.6895244	-1.6895244	0.12863779	0.21263558	108.47416	55.305511	40.003525	0	10.324173	0	0	64.320847	136.99588	0	0	0	0.13689101	10.271297	0.95131332	0.49720258	0.024441987	0.048686679	0.50279742	0.024244692	405.09991	211.72491	10.408187	20.732361	214.10736	10.324173	1.693	-1.687	1.693	-1.687	0.12817484	0.2128038	0.95131332	0.49720258	0.024441987	0.048686679	0.50279742	0.024244692	405.09991	211.72491	10.408187	20.732361	214.10736	10.324173	0.12817484	0.2128038	22.29081	8.56633	5.5177011	18.936296	7.2271461	4.6321874	5.2636681	63.660995	35.419003	11.074303	2	0	0	2	18	31.384512	0	0	5.6825762	313.58572	34.795959	13.566921	5.5553999	36.385113	18.7241	0	0	9.5567245	35.383869	0	105.85911	0	258.39172	11.38245	0	36.385113	0	20.043581	20.767498	105.85911	0.71334887	280.53198	73.580002	0.69039899	425.83228	538.15979	5.7620001	5.2971897	-184.6292	-1535.4695	-31.93508	-8.2744703	8.2744703	-0.55778998	121.39895	21.073193	-0.090266302	72.399147	0.009212575	4.6738763	2.2937119	11.329655	0.4061569	14.294034	72.48941	4.8813205	-186.55534	-1521.0999	0.58134001	-8.46595	8.46595	-0.46792999	0.59783274	6090.6528	4.048799	5.8292398	-172.97072	-1511.8683	-31.82131	-8.3753996	8.3753996	-0.96293998	663.21436	488.97467	174.23972	652.12634	11.088058	827.83411	293.94241	314.73492	533.89166	0.73727995	0.26272005	0.98328131	0.016718663	1.248215	0.44320875	422.33353	0.95832342	0.15013619	3.6270721	2.3599629	1.4053966	387.70312
0	FC(F)(F)C1=NNC(=O)C1=NNc1ccccc1	185.5	9	0.44444445	0.80000001	5	3.0297318	8.0367422	629	24	6	25	50.470753	2.0188301	7	3	0.11538462	6	26	3	4	0.15384616	17	0	8.8233204	5.3867512	4.8261814	2.6606836	0	256.18698	18	0	10	0	3	0	4	1	0	0	19	13.173362	6.3449349	8.4821815	3.7718384	0	0.52150291	5.2479277	92	1.8618275	1.7983131	-1.7983131	0.24364255	0.14680251	6.6995511	21.326929	0	30.637129	0	12.949531	9.0455017	24.509808	36.764713	0	58.44334	3.8753545	13.566921	0	0.81894439	0.6296984	0.080077007	0.18105559	0.3703016	0.10097859	178.38147	137.16014	17.442276	39.437309	80.658646	21.995033	1.798	-1.796	1.798	-1.796	0.243604	0.14699332	0.81894439	0.6296984	0.080077007	0.18105559	0.3703016	0.10097859	178.38147	137.16014	17.442276	39.437309	80.658646	21.995033	0.243604	0.14699332	14.409972	5.9698215	3.75	10.255232	4.1554222	2.5676017	2.3674901	29.140551	13.539449	5.677114	3	0	0	2	9	32.409	0	0	18.842079	123.81388	33.048183	0	1.5026	17.888229	36.420025	23.862217	0	0	33.326015	0	88.215919	0	47.637089	5.91324	23.862217	78.206352	25.647745	0	20.644976	88.215919	10.772279	0	65.849998	0.93789828	217.81877	273.15009	1.98076	3.6242275	-172.49036	-884.25812	-60.811722	-9.0466299	9.0466299	-1.37271	56.437004	24.591461	3.0170622	23.207867	0.000296871	-5.5125823	-0.48741022	2.2746191	0.65288925	6.8501697	20.190804	4.0203853	-171.92966	-880.65192	-85.501984	-9.0936003	9.0936003	-1.4828399	0.30975845	2770.9375	3.28878	4.195004	-154.12508	-848.00513	-80.635101	-8.9897299	8.9897299	-1.57182	426.94058	175.58119	251.35938	369.47806	57.462502	315.69501	451.44144	75.778175	135.74644	0.41125441	0.58874559	0.86540866	0.13459134	0.73943543	1.0573871	232.94739	1.2624907	0.009708626	3.1314085	1.6576816	0.30854508	202.92188
0	O=C(OC1CCC2(C)C(C1)CC(OC(=O)C)C1C3CCC(C(C)CCC(=O)OC)C3(C)CCC12)C	185.5	17	0.47058824	0.8888889	9	3.7045729	9.9763823	3604	66	0	81	103.05278	1.2722565	46	15	0.17857143	0	84	3	15	0.17857143	81	0	22.63936	20.189871	13.904676	11.800279	1	490.681	35	0	29	0	0	0	0	6	0	0	38	25.543242	20.421921	16.490074	12.009674	0	0.33549348	6.2479277	192	1.5567561	2.4907606	-2.4907606	0.10515434	0.12788139	246.07515	31.136787	0	0	0	44.125496	0	78.311821	56.243034	0	0	0	40.700764	7.5112681	0.81682855	0.36255765	0.095638998	0.18317147	0.63744235	0.087532476	411.76678	182.76688	48.212032	92.337532	321.33743	44.125496	2.49	-2.4909999	2.49	-2.4909999	0.10522088	0.12806103	0.81682855	0.36255765	0.095638998	0.18317147	0.63744235	0.087532476	411.76678	182.76688	48.212032	92.337532	321.33743	44.125496	0.10522088	0.12806103	28.01939	11.00654	5.4400001	25.872786	10.138696	5.0022893	7.494751	86.524475	58.909523	13.523934	3	0	0	0	26	40.700764	0	0	0	370.95389	51.636765	0	5.7079	0	23.236393	117.52361	0	26.464777	35.383869	0	0	188.68405	166.63008	13.2122	104.58631	0	26.464777	12.937299	0	188.68405	23.236393	202.01395	78.900002	0.69869852	504.10431	702.27856	6.3559999	4.3598175	-272.00546	-2679.0327	-318.10715	-10.50209	10.50209	1.02132	126.28879	35.691967	-6.1080585	57.694126	0.030349303	-3.6068254	0.76235455	13.392118	0.15197259	18.717875	63.802185	0							0.73694438	13557.298	5.2563825	4.1547365	-256.31418	-2653.2554	-307.65002	-10.66457	10.66457	0.93020999	788.17584	606.95862	181.21721	648.07776	140.09808	1511.327	451.41208	425.74142	1059.9149	0.77008021	0.22991978	0.82225025	0.17774978	1.9174998	0.57273012	535.26605	0.97086453	0.088345781	4.5937991	1.9707631	1.3654157	505.40625
0	FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNC=1C(=O)N(N(C)C=1C)c1ccccc1	185.5	15	0.46666667	0.875	8	3.6259301	9.7221699	2931	55	12	49	91.130585	1.8598078	17	7	0.13461539	12	52	5	8	0.15384616	35	0	16.959961	12.273502	9.4326305	5.5713673	1	442.401	32	0	21	0	3	0	6	2	0	0	35	23.043242	14.18987	15.197396	7.8323517	0	0.3597711	6.129283	174	1.4330646	2.6892707	-2.6892707	0.16293105	0.098339245	55.530556	56.052963	6.6995511	22.018116	0	12.949531	21.995033	67.767296	73.529427	0	58.44334	0	27.133842	0	0.84562206	0.56419504	0.067477033	0.15437795	0.43580499	0.086900912	340.04123	226.8739	27.133842	62.078407	175.24574	34.944565	2.6889999	-2.6889999	2.6889999	-2.6889999	0.16288583	0.098177761	0.84562206	0.56419504	0.067477033	0.15437795	0.43580499	0.086900912	340.04123	226.8739	27.133842	62.078407	175.24574	34.944565	0.16288583	0.098177761	25.103674	10.318048	5.1775441	17.525295	7.112875	3.537508	3.8954763	58.170483	29.389519	10.976719	4	0	0	1	16	45.975922	0	0	9.4210396	266.16428	66.096367	0	3.0222001	23.891811	26.79237	47.724434	0	0	71.736694	0	176.43184	0	83.719849	11.23797	47.724434	81.208145	31.651329	5.513495	5.513495	176.43184	16.031063	66.223206	80.610001	0.83746767	402.11966	528.26038	3.3557601	7.0724397	-271.2056	-1991.3438	29.35627	-8.7518702	8.7518702	-1.44286	122.36172	51.49794	5.7676468	61.053696	0.0002909	-5.1225681	1.4531612	6.9646182	4.4571896	1.392019	55.286049	6.8058419	-270.89453	-1988.9924	-42.35191	-9.05338	9.05338	-1.44543	0.8763395	10325.149	4.8310342	7.3384538	-244.04948	-1936.0977	-43.487511	-8.8951902	8.8951902	-1.70077	678.38092	352.98306	325.39789	619.85052	58.530411	949.17145	874.99487	27.585184	74.176559	0.52033162	0.47966838	0.91372043	0.086279564	1.3991717	1.2898282	412.13361	1.1460701	0.004613435	4.9813209	2.1749792	0.33834267	386.01562
0	Clc1cccc(Cl)c1C=C(C#N)c1[nH0]c2ccccc2[nH0]1C	185.5	10	0.5	1	5	3.1340578	8.6425438	1023	36	15	33	52.169502	1.580894	11	4	0.11428571	16	35	1	5	0.14285715	17	1	13.22823	9.6188021	7.3478584	4.6487174	0	328.202	22	0	17	2	0	0	3	0	0	0	24	15.68987	11.405413	10.613392	6.6910715	0	0.46637034	5.5849624	116	1.6647333	1.2743471	-1.2743471	0.11923274	0.25593841	47.282879	49.730728	20.299505	11.190562	0	0	0	61.274521	95.928604	0	17.742489	5.6825762	0	0	0.98161763	0.58430791	0.018382369	0.018382369	0.41569212	0	303.44928	180.62819	5.6825762	5.6825762	128.50368	0	1.278	-1.276	1.278	-1.276	0.11893584	0.25548589	0.98161763	0.58430791	0.018382369	0.018382369	0.41569212	0	303.44928	180.62819	5.6825762	5.6825762	128.50368	0	0.11893584	0.25548589	16.84375	7.2664361	3.4404707	12.812651	5.4498329	2.5539882	3.1739457	44.914722	16.825277	9.0037155	2	0	0	0	16	23.425066	0	0	0	253.28738	24.589664	0	5.3560839	0	18.684622	0	47.661102	5.513495	0	0	137.97736	17.643185	111.19447	9.1620998	0	49.743977	0	22.115242	14.475062	123.50229	17.643185	111.19447	41.610001	0.80746537	309.13187	406.4595	4.902	2.7692678	-160.13983	-1024.4276	137.70651	-8.9627705	8.9627705	-0.67066002	57.342873	4.5701184	0.69380277	38.880123	0.030658567	-1.4383709	0.30752897	3.8949172	0.15353785	9.6595268	38.186321	3.0126836	-158.57686	-1015.8577	105.57996	-8.8938398	8.8938398	-0.82783002	0.32250547	4555.6538	3.7256732	2.700027	-143.14592	-998.50531	114.3415	-8.9484997	8.9484997	-0.81646001	542.92194	250.72026	292.20169	531.10522	11.816755	320.42047	372.84937	41.481453	52.42889	0.46179795	0.53820205	0.97823489	0.021765107	0.59017777	0.68674582	322.57953	1.1050572	0.044926334	3.8033597	1.5756594	0.80615377	297
0	O=C1C=C(C)C(C(=O)OC2CC(C)CCC2C(C)C)C(C)C1C(=O)OC1CC(C)CCC1C(C)C	185.5	14	0.5	1	7	3.6959033	9.9852934	3772	61	0	83	102.23371	1.2317315	48	16	0.1882353	0	85	4	16	0.1882353	81	0	23.212086	21.170843	14.031514	12.539489	1	488.70898	35	0	30	0	0	0	0	5	0	0	37	26.024216	21.610001	16.399662	13.034618	0	0.32906306	6.2094536	182	1.708815	2.4345908	-2.4345908	0.1122914	0.1277952	191.94237	22.606016	0	8.458519	0	29.416998	0	65.807831	150.84491	0	0	0	40.700764	5.0075121	0.85406476	0.50965172	0.088791013	0.14593527	0.49034828	0.057144251	439.65964	262.36102	45.708275	75.125275	252.4239	29.416998	2.427	-2.434	2.427	-2.434	0.11248455	0.12777321	0.85406476	0.50965172	0.088791013	0.14593527	0.49034828	0.057144251	439.65964	262.36102	45.708275	75.125275	252.4239	29.416998	0.11248455	0.12777321	29.554419	12.697531	7.1053061	26.658346	11.417256	6.3743486	8.6961479	88.816063	59.179935	13.955909	3	0	0	0	27	40.700764	0	0	0	384.9295	42.88303	0	6.3919001	0	21.178539	106.52372	0	39.697166	3.185575	0	17.643185	113.21043	266.60812	13.7354	93.586426	0	39.697166	16.122873	0	130.85362	21.178539	266.60812	69.669998	0.67497444	514.78491	724.04071	7.3990002	5.0694976	-264.84332	-2709.4739	-271.5419	-10.31891	10.31891	-0.38654	80.036377	28.096216	-2.3769374	52.018532	0.35601309	0.61783433	1.0405897	9.8649855	1.7317836	-11.339957	54.39547	4.4734483	-265.74414	-2661.825	-200.31654	-10.48227	10.48227	-0.55836999	0.77823371	11000.871	4.7444773	5.016139	-250.03336	-2677.3337	-256.44714	-10.33645	10.33645	-0.39838001	788.58502	566.26453	222.32045	732.38	56.205013	1374.3241	541.12799	343.94412	833.19611	0.71807677	0.28192323	0.92872673	0.071273245	1.7427722	0.68620121	570.28058	0.94565004	0.1064112	4.4928861	2.227164	1.4656122	516.79688
0	Brc1ccc(N2C(=O)C3ON=C(C(=O)c4ccc5ccccc5c4)C3C2=O)cc1	185.5	15	0.46666667	0.875	8	3.5702612	9.4165792	2235	52	16	42	70.264122	1.6729553	13	3	0.065217391	17	46	4	3	0.065217391	25	0	16.496935	12.005553	9.7431669	6.8361101	0	449.25998	29	1	22	0	0	0	2	4	0	0	33	20.120592	14.129027	14.041714	9.4158163	0	0.39679351	6.044394	164	1.2645795	2.0695283	-2.0695283	0.12903269	0.13784279	8.7261333	57.884182	6.6995511	4.9049287	21.408051	12.949531	0	65.691597	117.15427	10.885262	0	5.9023595	40.700764	0	0.77058887	0.6810137	0.1320551	0.22941111	0.3189863	0.097356007	271.94592	240.33426	46.603123	80.960701	112.57238	34.357582	2.0680001	-2.0680001	2.0680001	-2.0680001	0.12911025	0.13781431	0.77058887	0.6810137	0.1320551	0.22941111	0.3189863	0.097356007	271.94592	240.33426	46.603123	80.960701	112.57238	34.357582	0.12911025	0.13781431	20.877869	8.5014582	3.7548106	15.822266	6.374547	2.7933636	3.4779234	55.84631	22.27169	10.987741	4	0	0	0	18	51.586025	0	0	0	237.06317	53.659042	0	3.8027	3.1243138	18.961926	65.411842	0	31.458588	19.399862	0	202.27606	0	48.710842	11.14355	82.805412	19.399862	7.53511	9.6542244	10.957781	194.07503	18.961926	45.954094	76.040001	0.89129329	352.90665	504.05405	4.125	4.0165749	-218.47441	-1551.359	73.027817	-9.2163095	9.2163095	-1.18033	104.95811	37.042107	-5.0136867	52.177818	0.14438257	-2.776788	-0.38063735	6.7618046	0.85973507	9.2126341	57.191505	3.8609457	-218.62851	-1535.7775	24.609079	-9.0395203	9.0395203	-1.07146	0.42444113	12479.014	5.2703719	3.6674323	-201.82155	-1520.6294	39.449928	-9.3052902	9.3052902	-1.20654	636.47852	249.5769	386.90161	522.31293	114.1656	516.125	800.11255	137.32472	283.98752	0.39212149	0.60787851	0.8206293	0.17937072	0.81090724	1.2570928	382.46136	1.2325377	0.063308626	4.6260295	1.5637025	1.1639647	364.5
0	N=1N(c2ccccc2)C(CC=1c1ccc2ccccc2c1)c1ccc(N(C)C)cc1	185.5	14	0.5	1	7	3.5559485	9.5359697	2475	49	22	55	68.741531	1.249846	25	6	0.10169491	23	59	1	6	0.10169491	35	0	17.363703	16.022062	10.371358	8.3479118	0	391.51801	30	0	27	0	0	0	3	0	0	0	34	20.501425	18.639618	14.686673	11.715476	0	0.38632196	6.0874629	164	1.2572072	1.5634258	-1.5634258	0.043085352	0.1792406	56.223503	82.357071	0	0	0	0	0	116.58606	134.80394	0	9.4210396	0	0	0	1	0.6530208	0	0	0.34697917	0	399.3916	260.81104	0	0	138.58058	0	1.559	-1.562	1.559	-1.562	0.042976268	0.17925736	1	0.6530208	0	0	0.34697917	0	399.3916	260.81104	0	0	138.58058	0	0.042976268	0.17925736	21.82526	9.8680553	4.8595042	15.502784	6.9201136	3.3769262	3.5760341	67.489822	31.290174	12.257467	1	0	0	0	24	9.4210396	0	0	0	352.07703	20.098654	0	6.3569999	6.1261058	2.7567475	0	0	6.37115	82.457382	0	287.43689	22.850374	5.513495	12.7644	0	16.663008	6.1261058	10.353119	10.659424	301.15936	2.7567475	65.794373	18.84	0.67094707	399.3916	583.5304	6.2010002	3.5410464	-191.589	-1613.4719	167.54509	-7.7831602	7.7831602	-0.44152999	114.9799	21.578327	-0.65333074	74.929482	0.017527865	-0.88152117	1.1147664	7.4606423	0.27222776	9.8791533	75.582817	3.1476958	-191.8344	-1603.3014	145.69791	-7.9194002	7.9194002	-0.51165003	0.37026578	8429.4268	4.6400557	2.7927566	-176.41653	-1582.8615	135.44086	-8.0055199	8.0055199	-0.64582998	705.72113	407.82568	297.89545	705.72113	0	635.80023	465.31268	109.93024	170.48756	0.57788503	0.42211497	1	0	0.90092278	0.65934354	437.9324	0.94989014	0.1250162	4.2138076	2.460079	1.4899024	412.17188
0	S1C(=N)N(N=C1C(=O)C)c1ccccc1[N+](=O)[O-]	185.5	8	0.5	1	4	2.8667538	8.0653858	580	27	6	26	52.237263	2.0091255	8	4	0.14814815	6	27	4	5	0.18518518	17	0	10.100532	5.809401	5.715795	2.5773504	0	264.26498	18	0	10	0	0	0	4	3	0	1	19	13.284093	6.7151785	8.5029078	3.5605135	0	0.52150291	5.2479277	92	2.0595143	1.6069994	-1.6069994	0.18436928	0.18052664	43.79874	21.089579	6.6995511	38.919769	0	6.6995511	0	32.015522	24.509808	0	9.4210396	0	59.694775	0	0.72660166	0.51736468	0.24581093	0.27339831	0.48263535	0.027587388	176.45401	125.64114	59.694775	66.394325	117.20719	6.6995511	1.608	-1.607	1.608	-1.607	0.1840796	0.18046048	0.72660166	0.51736468	0.24581093	0.27339831	0.48263535	0.027587388	176.45401	125.64114	59.694775	66.394325	117.20719	6.6995511	0.1840796	0.18046048	14.409972	5.9698215	3.1346939	10.288038	4.1696362	2.1540029	2.3831875	32.640343	15.219656	6.5054569	3	0	0	1	7	22.987961	0	0	0	116.43108	77.630905	17.742489	1.75727	3.0017917	14.588213	23.862217	50.935009	0	16.663008	0	102.24471	0	71.059052	6.90101	30.947832	16.663008	85.608765	0	5.513495	70.572739	7.5025969	65.545555	102.34	0.89723325	242.84833	294.5332	2.9979999	4.3239751	-146.04277	-849.38788	82.154556	-9.1293697	9.1293697	-1.15071	58.93652	18.98572	0.000887329	22.525637	0.20749098	-8.1612816	-1.2197773	3.035372	0.22948353	15.402079	22.52475	4.5870023	-147.86581	-849.43994	61.57682	-9.6627998	9.6627998	-1.2651401	1.2012192	2365.3472	2.991766	4.9989953	-130.89761	-819.94373	61.094009	-9.3082399	9.3082399	-1.31995	436.50531	211.78519	224.72012	304.09515	132.41014	340.55057	361.12524	12.93494	20.574665	0.48518354	0.51481646	0.69665855	0.30334142	0.78017509	0.82731009	251.04967	1.2330825	0.06851095	2.9188046	1.5985783	0.76398534	214.3125
0	O=[N+]([O-])c1ccc(O)c(c1)c1cc([N+](=O)[O-])ccc1O	185.5	9	0.44444445	0.80000001	5	2.9989483	8.3734941	780	32	12	28	50.076614	1.7884505	8	5	0.1724138	12	29	2	5	0.1724138	15	0	9.8859491	6.4641018	5.3507915	3.7260678	0	276.20398	20	0	12	0	0	0	2	6	0	0	21	14.861443	7.7067423	9.3967543	5.2659864	0	0.48464775	5.3923173	102	2.0705206	1.8016301	-1.8016301	0.15089974	0.19938588	53.436695	50.565422	0	0	20.648346	13.399102	0	24.509808	0	0	0	0	67.862099	15.535081	0.52249849	0.43872377	0.33907279	0.47750151	0.56127626	0.1384287	128.51193	107.90698	83.397179	117.44463	138.04956	34.047447	1.804	-1.8	1.804	-1.8	0.15077606	0.19944444	0.52249849	0.43872377	0.33907279	0.47750151	0.56127626	0.1384287	128.51193	107.90698	83.397179	117.44463	138.04956	34.047447	0.15077606	0.19944444	16.371881	6.8400002	3.8144045	11.312339	4.6253428	2.5388181	2.6161723	33.466343	11.257656	6.539268	2	0	0	2	10	0	0	0	0	107.32411	98.178238	27.133842	2.5811999	50.770454	14.171232	0	101.87002	0	0	0	112.23026	0	16.000351	6.8516402	14.171232	50.770454	101.87002	10.486856	11.884645	105.85911	0	0	132.10001	0.89475501	245.95654	308.69232	3.1900001	5.1746168	-172.41251	-986.62305	-27.79285	-9.8894596	9.8894596	-1.25015	58.930332	7.2418571	-6.8316922	38.76086	0.002785282	-9.228652	1.1346344	4.9223852	0.26677343	6.8678098	45.592552	5.4300742	-172.87189	-979.91193	-14.61655	-9.8220701	9.8220701	-1.344	0.92886591	3366.5208	3.4912076	5.3310452	-157.21056	-962.05328	-56.468842	-9.9867201	9.9867201	-1.25565	458.28522	240.79364	217.49158	207.86804	250.41718	434.39172	391.48483	23.302063	42.906887	0.52542311	0.47457689	0.45357788	0.54642212	0.94786328	0.85423839	255.82103	1.2260407	0.11962999	2.9070764	1.643276	1.0054871	225.28125
0	[S+2]([O-])([O-])(Oc1ccccc1)c1cc([N+](=O)[O-])ccc1C#Cc1ccc([N+](=O)[O-])cc1[S+2]([O-])([O-])Oc1ccccc1	185.5	17	0.47058824	0.8888889	9	3.8387649	10.384705	5452	65	24	56	101.78116	1.8175207	16	10	0.16949153	24	59	2	11	0.18644068	32	1	21.664003	14.237604	13.857939	8.0474348	0	580.54999	40	0	26	0	0	0	2	10	0	2	43	28.915638	17.346724	18.959164	11.882143	0	0.302118	6.4262648	210	1.4524735	3.1699131	-3.1699131	0.10078654	0.081493087	41.426846	76.302246	51.952454	0	0	13.399102	8.3692026	24.509808	154.16603	0	0	64.033043	77.752289	0	0.68050379	0.62600952	0.27697262	0.31949624	0.37399048	0.042523611	348.35739	320.46118	141.78534	163.55363	191.44984	21.768305	3.1719999	-3.1700001	3.1719999	-3.1700001	0.10056747	0.081388012	0.68050379	0.62600952	0.27697262	0.31949624	0.37399048	0.042523611	348.35739	320.46118	141.78534	163.55363	191.44984	21.768305	0.10056747	0.081388012	32.904274	14.650364	9.0113001	25.423399	11.240191	6.8798747	7.1440959	72.448685	36.787312	14.294508	4	0	0	0	24	64.033043	0	0	0	305.39526	131.09399	0	4.4382081	17.090828	110.51461	17.166298	135.93117	6.37115	3.1014678	0	282.29095	0	16.000351	14.06844	110.51461	17.090828	104.97148	50.919155	5.513495	282.29095	0	17.166298	178.38	0.88384628	511.91101	656.84497	6.54	1.1599897	-327.13406	-2659.333	-20.200541	-9.4785805	9.4785805	-2.4688699	74.956413	18.991274	-20.689535	56.521297	0.049922243	-26.026922	2.250365	6.5683775	3.339258	-9.4248219	77.210831	1.1213897	-330.3078	-2633.6099	290.72031	-9.4467802	9.4467802	-2.53022	1.2486024	16690.305	5.3618212	0.97368425	-301.33664	-2595.3279	-48.252918	-9.4782	9.4782	-2.25406	853.31128	388.38324	464.92807	579.03369	274.27762	1231.9517	1473.822	76.544838	241.87036	0.45514834	0.54485166	0.6785726	0.32142738	1.4437306	1.7271798	533.1593	1.2210457	0.20738886	4.8202286	2.4639482	2.1951303	475.45312
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N#Cc1c[nH0]ccc1C	185.8	6	0.5	1	3	2.5229502	8.110815	494	35	12	34	65.077568	1.9140462	9	6	0.17647059	12	34	3	6	0.17647059	18	1	12.519523	7.3867512	6.2952609	3.5653841	0	347.24298	25	0	13	0	0	0	5	7	0	0	25	19.145901	8.7067423	11.683647	4.9350882	0	0.40217918	5.643856	118	0.0000000136	2.4598947	-2.4598947	0.12752149	0.14203741	46.287991	60.129379	20.299505	0	18.782692	6.6995511	13.399102	33.211121	0	0	17.742489	0	107.47572	7.7675405	0.53548259	0.50090212	0.34733263	0.46451744	0.49909785	0.11718481	177.67049	166.19687	115.24326	154.1246	165.59822	38.881344	2.461	-2.457	2.461	-2.457	0.1275904	0.14204314	0.53548259	0.50090212	0.34733263	0.46451744	0.49909785	0.11718481	177.67049	166.19687	115.24326	154.1246	165.59822	38.881344	0.1275904	0.14204314	23.040001	10.982699	6.9101725	15.305822	7.1596966	4.4412189	4.3834019	39.995136	15.586863	8.0018864	3	0	0	1	12	23.425066	0	0	0	154.23363	130.35031	13.566921	2.378504	25.385227	38.042377	0	200.46613	6.37115	0	0	87.358269	0	46.839687	8.1759005	21.256849	73.23011	152.80502	28.216324	8.2702427	87.358269	0	33.326015	194.37	0.91680849	331.7951	378.75192	2.164	2.9932625	-219.18661	-1332.8215	59.521252	-10.1433	10.1433	-2.58201	56.080498	9.7672405	-16.705969	32.973511	0.047895838	-10.98556	2.3211856	3.8658276	1.8219804	7.104835	49.679482	2.7662504	-219.73067	-1316.2438	85.35125	-9.9925699	9.9925699	-2.63255	0.32705867	7087.8965	4.5179553	3.2033947	-196.68338	-1299.1176	16.68791	-10.25332	10.25332	-2.5920899	577.48364	268.84473	308.63895	305.38736	272.09631	661.62689	758.32587	39.79422	96.69902	0.46554515	0.53445482	0.52882421	0.47117576	1.1457067	1.3131555	337.43353	1.2566328	0.083809227	4.0890403	1.6186212	1.1837699	276.32812
0	Cl.Oc1cc2CCNC(CC)c2cc1OC	186	7	1	0	0	2.6216948	7.5345917	342	24	6	34	52.895538	1.5557511	18	5	0.14705883	6	34	0	5	0.14705883	28	0	10.433578	7.8533711	5.390492	3.9122841	0	243.73399	16	0	12	1	0	0	1	2	0	0	16	10.836499	8.4222851	7.2575502	4.6565967	0	0.54356444	5	76	0.0000000596	1.3851912	-1.3851912	0.15696155	0.25791571	79.724419	25.592316	33.509415	0	10.324173	0	0	46.329514	18.747677	36.07946	0	0	0	10.408187	0.92047888	0.42791849	0.039921682	0.079521112	0.57208151	0.039599434	239.9828	111.56484	10.408187	20.732361	149.15031	10.324173	1.387	-1.385	1.387	-1.385	0.15645278	0.25776175	0.92047888	0.42791849	0.039921682	0.079521112	0.57208151	0.039599434	239.9828	111.56484	10.408187	20.732361	149.15031	10.324173	0.15645278	0.25776175	14.0625	6.0743804	2.8311112	13.188654	5.6711297	2.6341858	4.6746602	38.006275	22.673725	6.7558646	2	0	0	2	11	0	0	0	0	200.88568	19.420795	19.249496	2.8950701	54.395866	0	0	18.439579	6.37115	54.252274	0	35.286369	22.850374	96.314362	6.6473498	0	36.385113	18.01075	20.839975	0	73.023178	18.439579	121.21137	41.490002	0.74829602	260.71515	325.71869	3.483	1.4404256	-130.39021	-775.16711	-97.592003	-8.7921896	8.7921896	0.17253	42.637222	11.653165	0.90019214	34.882015	0.042455196	-1.526599	0.6569159	6.2536726	2.5151279	-10.851002	33.981823	1.0325758	-129.93539	-760.00323	-86.080093	-8.8692102	8.8692102	-0.13784	0.39926192	3322.6589	3.6921966	1.1204776	-119.9668	-758.40179	-92.7071	-8.8686104	8.8686104	0.081239998	491.73755	312.75058	168.01756	461.23694	30.500599	433.78506	232.70432	144.73302	201.08073	0.63601118	0.34168136	0.9379738	0.062026177	0.88214755	0.47322869	287.46451	1.0012822	0.0469255	3.1613553	1.8086137	0.68482208	243.42188
0	O=C1C=C2CCC3C4CCC(O)(C#Cc5ccccc5)C4(C)CCC3C2(C)CC1	186	15	0.46666667	0.875	8	3.5376384	9.4097576	2168	59	6	61	71.393013	1.1703773	32	5	0.07692308	6	65	2	6	0.092307694	56	1	17.708469	16.853006	11.402293	10.974563	0	388.55099	29	0	27	0	0	0	0	2	0	0	33	20.277811	18.277811	13.856739	12.779388	0	0.39679351	6.044394	170	1.3133991	1.6216521	-1.6216521	0.1303653	0.23184261	117.5445	25.592316	0	8.458519	10.324173	0	0	97.673904	108.08559	0	0	0	13.566921	7.7675405	0.91861814	0.5837689	0.054842472	0.081381842	0.41623113	0.02653937	357.35483	227.09396	21.334461	31.658634	161.91951	10.324173	1.624	-1.625	1.624	-1.625	0.12992612	0.23138462	0.91861814	0.5837689	0.054842472	0.081381842	0.41623113	0.02653937	357.35483	227.09396	21.334461	31.658634	161.91951	10.324173	0.12992612	0.23138462	20.877869	7.5488167	3.2770083	17.184053	6.1675997	2.6628933	3.654633	70.461372	35.940624	11.575618	2	0	0	1	26	13.566921	0	0	0	322.7955	8.458519	13.566921	5.3011079	25.385227	5.6876111	23.862217	34.061146	16.417963	3.185575	0	105.85911	150.94725	66.652031	11.49798	23.862217	25.385227	13.232388	40.432297	0	256.80634	5.6876111	66.652031	37.299999	0.67189145	389.01346	578.29431	5.7020001	4.8941941	-196.7332	-1768.4319	-7.6541901	-9.33002	9.33002	-0.19629	469.00803	266.26837	-1.8190066	113.15404	0.27745542	-4.816206	1.2346661	69.986855	0.28289452	18.823805	114.82561	4.650629	-197.1837	-1742.2542	14.35851	-9.26402	9.26402	-0.35607001	0.69166207	7394.1851	4.3623562	4.9848719	-185.52455	-1745.5353	-12.13703	-9.5175104	9.5175104	-0.33702999	645.09802	424.07834	221.0197	582.15002	62.948013	688.70325	359.15701	203.05864	329.5462	0.65738589	0.34261411	0.902421	0.097578987	1.0675946	0.55674797	420.51056	0.95047444	0.13963249	3.6433978	2.1203427	1.3614442	408.79688
0	Nc1[nH0]c[nH0]c2[nH0](c[nH0]c21)C=C=C	186	7	0.42857143	0.75	4	2.5414703	7.0969529	235	18	9	20	31.177437	1.5588719	7	2	0.095238097	10	21	2	4	0.19047619	9	0	6.8053622	4.4391575	3.6163254	1.1422285	0	173.179	13	0	8	0	0	0	5	0	0	0	14	9.2591486	5.5604777	6.3256984	1.8737735	0	0.64772749	4.8073549	66	1.9997506	1.4000341	-1.4000341	0.12107907	0.20349686	0	29.542074	86.132767	11.190562	0	0	0	0	22.301268	15.808495	0	17.047728	6.6511192	0	0.87439263	0.32759473	0.12560737	0.12560737	0.6724053	0	164.97516	61.808609	23.698847	23.698847	126.8654	0	1.398	-1.401	1.398	-1.401	0.12160229	0.20342612	0.87439263	0.32759473	0.12560737	0.12560737	0.6724053	0	164.97516	61.808609	23.698847	23.698847	126.8654	0	0.12160229	0.20342612	9.5510206	4.0221605	1.7751479	5.9281936	2.3839548	1.0111028	1.0871189	24.247551	12.932449	4.7816901	3	0	0	1	5	17.047728	0	0	17.742489	115.09749	29.080677	0	0.66409999	32.897186	52.25568	0	0	0	16.417963	0	37.430504	17.214357	34.428715	4.9635401	0	52.25568	0	16.417963	6.187367	66.468246	17.214357	32.100792	69.620003	0.77049881	188.67401	224.76219	0.25106001	2.1482553	-93.303413	-470.08774	145.41266	-8.7427998	8.7427998	-0.34777999	23.247013	6.3059139	-0.7058934	15.747046	0.000498299	-2.1554286	-0.18702126	1.3799989	0.29976547	0.00057861	16.452938	2.5683522	-93.458115	-470.96039	105.56745	-9.0956001	9.0956001	-0.49713999	0.18171857	1224.7861	2.6593928	2.7598164	-80.844933	-451.0051	108.08867	-8.7524004	8.7524004	-0.56765997	366.19928	258.41724	107.78204	312.88004	53.319248	361.26727	151.00264	150.63518	210.26463	0.70567375	0.29432622	0.85439825	0.14560173	0.98653197	0.41235104	192.87418	1.0392363	0.009536421	2.8642964	1.4054888	0.27971172	166.64062
0	OC1CCC2C3CCC4CC(O)(C#C)CCC4(C)C3CCC21C	186	11	0.45454547	0.83333331	6	3.1015382	8.7622452	1054	49	0	55	63.736118	1.1588385	32	5	0.086206898	0	58	0	6	0.10344828	57	1	14.72249	13.828063	9.7055511	9.2237453	0	316.48499	23	0	21	0	0	0	0	2	0	0	26	16.457819	14.457819	10.823081	9.7457304	0	0.46357921	5.7004399	138	1.5970669	1.5589148	-1.5589148	0.13559583	0.25096861	119.43081	9.1703148	4.2653861	0	20.648346	0	0	78.311821	53.303848	25.854858	0	0	0	15.535081	0.88918483	0.52984613	0.047577664	0.11081518	0.47015387	0.063237526	290.33704	173.00562	15.535081	36.183426	153.51485	20.648346	1.563	-1.558	1.563	-1.558	0.1349968	0.25096276	0.88918483	0.52984613	0.047577664	0.11081518	0.47015387	0.063237526	290.33704	173.00562	15.535081	36.183426	153.51485	20.648346	0.1349968	0.25096276	16.467455	5.2471604	2.2171831	15.51279	4.9289913	2.0782862	3.3244526	59.901375	34.982624	9.1409693	2	0	0	2	21	0	0	0	0	263.60297	0	27.133842	3.754308	50.770454	0	6.4686494	17.030573	49.131367	0	0	0	169.81564	66.652031	9.15166	0	50.770454	17.643185	23.499224	0	169.81564	31.488184	66.652031	40.459999	0.66409546	326.52048	476.56552	4.6059999	2.4037988	-163.51041	-1445.9821	-81.894974	-10.26204	10.26204	1.8519599	393.14194	233.4438	-0.79045379	92.860954	0.1281369	-4.7473135	-0.81991893	41.399952	0.12529181	26.769707	93.52327	2.8043885	-163.98061	-1403.491	-26.748341	-10.47865	10.47865	1.91395	0.6185531	3865.9775	3.4950478	2.728049	-154.76335	-1407.6066	-69.093689	-10.53655	10.53655	1.84571	541.86035	378.01926	163.84108	468.32513	73.535202	590.84406	255.2644	214.17816	335.57968	0.69763225	0.30236775	0.86429125	0.13570876	1.0903993	0.47108895	364.52631	0.91597879	0.21005316	3.0099485	1.6420909	1.3795062	345.51562
0	O=C(OC)C1=C(NC(C)=C(C(=O)OC)C1c1occc1)C	186	8	0.5	1	4	2.7419825	8.5592241	811	35	5	38	59.721378	1.5716152	17	9	0.23076923	5	39	4	9	0.23076923	30	0	12.350642	9.8094015	6.394187	3.8213673	0	291.30298	21	0	15	0	0	0	1	5	0	0	22	15.568549	10.740123	10.006437	4.8962822	0	0.46827638	5.4594316	106	2.3233714	1.9819933	-1.9819933	0.14719893	0.23554653	93.252121	57.045052	21.342918	0	0	29.416998	0	62.005161	0	0	0	0	27.270733	7.5112681	0.78445446	0.32495898	0.11677916	0.21554554	0.67504102	0.098766379	233.64525	96.787163	34.782001	64.198997	201.05708	29.416998	1.984	-1.984	1.984	-1.984	0.14717741	0.23538306	0.78445446	0.32495898	0.11677916	0.21554554	0.67504102	0.098766379	233.64525	96.787163	34.782001	64.198997	201.05708	29.416998	0.14717741	0.23538306	17.355371	7.5130072	3.5045972	13.118827	5.5932093	2.5786326	3.4941118	42.845482	26.90852	7.7028117	2	0	0	1	10	27.133842	0	0	5.6825762	190.43484	58.785889	0	1.8604	18.01075	15.490929	69.724205	0	5.4488211	92.159729	4.4107962	55.192799	0	66.652031	7.40167	79.231552	0	18.01075	21.744263	0	55.192799	15.490929	137.41977	77.769997	0.76746798	297.84424	379.56369	1.273	5.100831	-171.80624	-1162.3838	-131.37183	-8.6828604	8.6828604	-0.058820002	41.798084	10.58915	-2.9117754	22.24596	0.082221493	-4.9060006	-0.26604858	2.6326032	2.6517167	6.5141964	25.157736	4.6572957	-172.39635	-1154.3041	-146.70619	-8.7264204	8.7264204	-0.18313999	0.49103358	2872.3843	3.1401384	4.132864	-159.09163	-1141.7787	-146.47353	-8.7220697	8.7220697	-0.11014	531.40656	406.28757	125.11898	471.68762	59.71891	806.07452	248.23605	281.16858	557.8385	0.76455128	0.2354487	0.88762105	0.11237895	1.5168698	0.46713021	314.92416	1.0383399	0.31426242	2.6834295	2.0959074	1.5043068	280.54688
0	Fc1ccc(NN=C2C(=O)N(N=C2C(F)(F)F)c2ccccc2)cc1	186	13	0.46153846	0.85714287	7	3.3978593	9.0017643	1524	38	12	35	66.305626	1.8944464	10	4	0.10810811	12	37	3	5	0.13513513	22	0	12.457899	8.6961527	7.010138	4.4820509	0	350.27499	25	0	16	0	4	0	4	1	0	0	27	18.026733	10.328063	11.859192	6.4048314	0	0.42433795	5.7548876	132	1.621832	2.0647919	-2.0647919	0.21220818	0.12756528	6.6995511	45.088024	9.0208454	22.018116	0	0	21.995033	73.529427	36.764713	0	58.44334	11.908636	13.566921	0	0.84125388	0.64946675	0.085192673	0.15874614	0.35053325	0.073553473	251.56401	194.21303	25.475557	47.470589	104.82157	21.995033	2.066	-2.0639999	2.066	-2.0639999	0.21200387	0.12742248	0.84125388	0.64946675	0.085192673	0.15874614	0.35053325	0.073553473	251.56401	194.21303	25.475557	47.470589	104.82157	21.995033	0.21200387	0.12742248	19.753086	8.3471403	4.8379841	13.887371	5.774837	3.306814	3.2078922	42.257931	19.34207	8.2203426	3	0	0	1	15	32.409	0	0	9.4210396	207.97734	39.747734	0	3.8299999	3.0017917	36.420025	23.862217	0	0	33.326015	0	167.90968	0	65.353951	8.5522699	23.862217	93.166466	10.761308	0	32.522743	158.78867	10.772279	0	57.060001	0.89155269	299.03461	392.88199	3.98476	2.9750257	-228.58717	-1372.5199	-65.253868	-8.9842196	8.9842196	-1.50419	77.779854	26.325602	1.4116819	41.228043	0.000680998	-3.3772562	0.038565353	4.1605625	0.65094924	6.0264006	39.81636	3.4293661	-227.77905	-1366.2585	-95.995598	-9.0899696	9.0899696	-1.65179	0.6591239	6250.458	4.224267	3.2882326	-206.01836	-1324.4558	-92.500328	-8.9795799	8.9795799	-1.73772	552.56165	227.46191	325.09973	480.49878	72.062859	469.93631	671.0058	97.637802	201.06949	0.41164985	0.58835012	0.86958402	0.13041596	0.85046858	1.2143548	317.86456	1.2103229	0.004012488	4.1257548	1.9312953	0.26134267	289.40625
0	O=C(O)C(=Cc1ccccc1N)c1ccc(N)cc1	186	10	0.5	1	5	3.0460379	8.2119036	712	27	12	33	50.558678	1.5320811	14	6	0.17647059	12	34	2	7	0.20588236	20	0	10.206315	8.1961527	5.7311487	4.7260675	0	254.289	19	0	15	0	0	0	2	2	0	0	20	13.828063	9.828063	9.075387	6.7659864	0	0.5023343	5.321928	94	1.9288068	1.659143	-1.659143	0.17588975	0.19737618	13.399102	40.597015	34.476051	0	10.324173	14.708499	0	53.436695	61.274521	0	0	0	13.566921	21.069778	0.77299315	0.56818092	0.13177225	0.22700684	0.43181911	0.09523458	203.18338	149.34792	34.6367	59.669373	113.50484	25.032671	1.658	-1.659	1.658	-1.659	0.1761158	0.19710669	0.77299315	0.56818092	0.13177225	0.22700684	0.43181911	0.09523458	203.18338	149.34792	34.6367	59.669373	113.50484	25.032671	0.1761158	0.19710669	15.39	7.1358023	4.2314048	10.64176	4.8231287	2.8093221	2.7013986	39.539101	14.942898	7.405612	2	0	0	4	12	0	0	0	35.484978	148.90207	28.107601	27.133842	2.4762001	65.794373	7.7454643	23.862217	25.385227	6.37115	0	0	144.33105	17.643185	5.513495	7.72156	23.862217	0	25.385227	6.37115	8.69907	206.93985	25.388649	0	89.339996	0.72597295	262.85275	350.27338	2.5869999	5.2503657	-137.35371	-862.36908	-20.911791	-8.6038198	8.6038198	-0.062419999	88.604095	12.186344	-2.5291107	38.780102	0.61191487	-3.7691355	0.23990805	3.150579	4.7392764	33.635246	41.309212	4.3164024	-137.62517	-854.90417	-20.787821	-8.8628597	8.8628597	-0.17466	0.64416033	2994.9148	3.4318511	4.8385282	-125.93839	-846.61713	-24.82748	-8.6999798	8.6999798	-0.28184	479.79868	279.98642	199.81227	395.0253	84.773376	464.21747	331.48856	80.174149	132.72893	0.5835498	0.4164502	0.82331473	0.1766853	0.96752554	0.69089091	277.20572	1.0268469	0.065005615	3.4550014	1.4526455	0.88089401	247.64062
0	Brc1ccc(NC(=O)C(C(F)(F)F)C(F)(F)F)cc1	186	9	0.44444445	0.80000001	5	3.0215104	8.2079697	706	27	6	25	51.857574	2.0743029	6	5	0.2	6	25	1	5	0.2	18	0	10.526748	5.3867512	5.5073905	2.6873927	0	350.056	19	1	10	0	6	0	1	1	0	0	19	14.844935	6.1378284	8.5148735	3.5436769	0	0.48546076	5.2479277	96	2.6612737	1.8309637	-1.8309637	0.22370826	0.17772645	8.9517593	21.326929	0	8.6190128	12.949531	0	18.091003	49.019615	43.624847	0	71.451813	0	13.566921	0.13689101	0.81938869	0.71769309	0.05531567	0.18061133	0.28230688	0.12529565	202.99399	177.80009	13.703812	44.744347	69.93824	31.040535	1.8329999	-1.8329999	1.8329999	-1.8329999	0.22367704	0.17730497	0.81938869	0.71769309	0.05531567	0.18061133	0.28230688	0.12529565	202.99399	177.80009	13.703812	44.744347	69.93824	31.040535	0.22367704	0.17730497	17.052631	6.1854935	5.1199999	15.292115	5.511415	4.5392661	4.4358521	29.894758	16.685242	5.8438282	1	0	0	1	15	13.566921	0	0	5.6825762	200.8624	19.649082	0	4.2017002	0	38.788567	23.862217	0	4.4107962	0	0	73.627838	0	138.47153	5.9095702	23.862217	89.760681	19.929829	0	23.822603	70.572739	5.2587838	45.954094	29.1	1.1992588	247.73833	291.89365	3.33952	3.6994796	-223.57556	-1115.6321	-310.59692	-9.3162899	9.3162899	-0.64995998	32.64893	6.0219011	-9.8843765	16.293491	0.022384627	-6.1967373	0.20508727	1.5577872	1.1688292	8.5482788	26.177868	4.1756897	-221.9138	-1105.8906	-289.6904	-9.6508598	9.6508598	-0.73471999	0.68695801	5726.9727	4.0447698	3.8265758	-205.12154	-1070.6461	-315.25555	-9.4102898	9.4102898	-0.72403002	447.05817	110.51379	336.54437	418.49829	28.559868	202.57178	616.88586	226.03059	414.31409	0.24720226	0.75279772	0.93611598	0.063884012	0.45312175	1.3798783	252.09259	1.5745016	0.047652747	3.0255697	1.346674	0.66046703	222.32812
0	FC(F)(F)C(C(=O)Nc1ccc(OC)cc1)C(F)(F)F	186	10	0.5	1	5	3.1533656	8.3450613	835	29	6	29	56.788601	1.9582276	9	7	0.24137931	6	29	1	7	0.24137931	22	0	9.971035	6.3867512	5.1377826	2.6873927	0	301.186	20	0	11	0	6	0	1	2	0	0	20	15.552042	7.1378284	9.0528784	3.5436769	0	0.4689956	5.321928	100	2.6251845	2.0936627	-2.0936627	0.19563881	0.16617323	31.697208	42.581608	0	8.6190128	12.949531	0	18.091003	49.019615	0	0	71.451813	0	13.566921	2.6406472	0.81147313	0.54536921	0.06467057	0.18852685	0.45463076	0.12385628	203.36926	136.679	16.207567	47.248104	113.93836	31.040535	2.095	-2.0969999	2.095	-2.0969999	0.19570406	0.16595136	0.81147313	0.54536921	0.06467057	0.18852685	0.45463076	0.12385628	203.36926	136.679	16.207567	47.248104	113.93836	31.040535	0.19570406	0.16595136	18.049999	6.8400002	5.3789062	14.324557	5.357317	4.1725101	3.83706	31.407137	20.590862	5.7825747	1	0	0	1	14	13.566921	0	0	5.6825762	190.64377	30.611359	0	3.3745	10.999887	38.788567	23.862217	0	4.4107962	35.383869	0	70.572739	0	97.760857	5.7223701	23.862217	100.76057	19.929829	5.2434282	20.767498	70.572739	5.2587838	35.383869	38.330002	1.0107026	250.61736	297.99664	2.49752	5.4311533	-229.4834	-1202.1611	-352.94092	-8.8165503	8.8165503	-0.33781001	43.044712	12.112241	-10.661579	20.030746	0.019235892	-4.2543139	0.43250823	1.7545483	1.1706165	8.6954336	30.692326	5.4917717	-228.18854	-1187.9829	-328.99298	-8.85501	8.85501	-0.51609999	0.97999424	4014.8374	3.6510401	5.4695268	-209.66829	-1154.3958	-361.09409	-8.9027205	8.9027205	-0.48041001	452.41724	198.74422	253.67302	413.91003	38.507217	416.36914	531.95233	54.928795	115.58317	0.4392941	0.5607059	0.91488564	0.08511439	0.92032111	1.1758003	254.96005	1.3650523	0.033195622	3.6013207	1.2773668	0.65614855	220.64062
0	S1C=C(N2C1=NC(=CC2=O)C(F)(F)F)c1ccc(C)cc1	186	11	0.45454547	0.83333331	6	3.177001	8.4811335	906	34	6	30	58.619537	1.9539845	9	3	0.09375	6	32	4	3	0.09375	22	0	11.625416	7.9641018	6.8959765	3.6873927	0	310.29898	21	0	14	0	3	0	2	1	0	1	23	15.198306	9.2067423	9.8591919	5.057097	0	0.48250595	5.523562	116	1.674979	1.6023251	-1.6023251	0.27115062	0.16675514	39.282028	32.291866	0	19.866175	0	12.949531	9.0455017	20.956217	70.98877	0	35.725906	5.6825762	13.566921	0	0.84158379	0.56430686	0.073935434	0.15841621	0.43569314	0.08448077	219.11096	146.92039	19.249496	41.24453	113.4351	21.995033	1.603	-1.6	1.603	-1.6	0.27074236	0.166875	0.84158379	0.5558241	0.073935434	0.15841621	0.44417593	0.08448077	219.11096	144.71185	19.249496	41.24453	115.64365	21.995033	0.27074236	0.166875	15.879017	5.8938775	3.2	11.835441	4.3231335	2.3183572	2.4364851	38.214138	19.985863	7.4308624	2	0	0	0	14	19.249496	0	0	0	195.18459	39.515259	0	3.45662	0	16.835693	23.862217	0	6.37115	19.542276	0	106.98101	0	110.4259	7.5166998	23.862217	64.790184	7.7595162	9.1278973	2.7567475	104.22427	5.9518628	65.545555	32.669998	0.8992843	260.3555	345.05106	3.81076	5.3698597	-186.44202	-1070.3365	-92.841797	-8.9027004	8.9027004	-1.30415	47.693405	13.628106	-3.9016221	25.851522	0.008774637	-1.8545883	-0.39411947	2.8898287	0.4746193	5.7092919	29.753145	5.4191442	-187.33945	-1068.8654	-118.35634	-9.3764601	9.3764601	-1.50166	0.41708258	4215.1641	3.6856751	4.9886546	-170.08423	-1033.501	-115.12848	-9.1612597	9.1612597	-1.60726	493.22818	231.00783	261.93872	446.22119	47.006985	370.30554	419.10196	30.930906	48.796425	0.46835893	0.53107005	0.90469527	0.095304742	0.75077939	0.84971213	280.07892	1.2703342	0.072378077	3.5569587	1.3959762	0.95693481	244.26562
0	O=C1c2ccccc2[N+]([O-])=C1c1ccccc1	186	8	0.5	1	4	2.7541864	7.8980927	473	28	12	26	38.379139	1.4761207	9	1	0.035714287	12	28	2	1	0.035714287	14	0	8.9598627	7.6961522	5.3219457	4.4880338	0	223.23099	17	0	14	0	0	0	1	2	0	0	19	11.828063	9.2507124	8.287694	6.4663267	0	0.56150466	5.2479277	92	1.7630029	1.4786657	-1.4786657	0.17976186	0.37143886	12.254904	42.805553	0	0	6.6995511	15.158071	0	36.764713	61.274521	0	0	0	13.566921	16.965525	0.74504781	0.62568414	0.14858378	0.25495222	0.37431589	0.10636842	153.09969	128.57167	30.532444	52.390068	76.918076	21.857622	1.4809999	-1.478	1.4809999	-1.478	0.17960837	0.37144789	0.74504781	0.62568414	0.14858378	0.25495222	0.37431589	0.10636842	153.09969	128.57167	30.532444	52.390068	76.918076	21.857622	0.17960837	0.37144789	12.055402	4.9382715	2.0618014	7.874063	3.1299586	1.2755876	1.4497348	33.345139	12.414863	6.4620972	2	0	0	0	11	30.532444	0	0	0	146.69353	21.857622	0	2.5139999	0	12.490945	0	26.836138	30.233366	0	0	158.78867	0	2.7567475	6.4610901	27.908802	0	26.836138	6.37115	2.7567475	158.78867	8.4443588	0	45.82	0.74925685	205.48976	297.93652	3.0120001	3.6764958	-119.67406	-690.42328	68.816353	-8.6963501	8.6963501	-1.65329	58.91124	23.256407	-1.911157	30.461542	0.01810113	-8.6221228	-0.4072234	2.4545867	0.22177376	3.1278257	32.3727	3.5991235	-119.86497	-686.89288	56.591888	-8.63169	8.63169	-1.63305	1.162751	2074.2729	3.048286	4.1245022	-110.29795	-674.04865	41.140202	-8.8445101	8.8445101	-1.67004	419.34399	226.60005	192.74396	341.46954	77.874481	335.59467	284.87558	33.856098	50.719112	0.5403679	0.45963207	0.81429452	0.18570548	0.80028492	0.67933619	231.94197	1.0625304	0.01758441	3.2744157	1.4474348	0.43420792	210.09375
0	O=C1c2ccccc2N=C1c1[nH0]cccc1	186	8	0.5	1	4	2.7729602	7.7047305	415	24	12	24	35.933384	1.4972243	8	1	0.03846154	12	26	2	1	0.03846154	12	0	8.4214773	7.1188021	4.9991689	3.8660254	0	208.22	16	0	13	0	0	0	2	1	0	0	18	10.957819	8.5436058	7.8601732	5.5580783	0	0.58587331	5.1699252	86	1.6848462	1.1203088	-1.1203088	0.19219905	0.25428259	18.954454	47.52219	6.6995511	0	8.458519	0	0	49.019615	36.764713	0	0	5.6825762	19.249496	0	0.82640809	0.57559532	0.12961751	0.17359188	0.42440468	0.04397437	158.96053	110.7164	24.932074	33.390591	81.63472	8.458519	1.1210001	-1.1210001	1.1210001	-1.1210001	0.19179304	0.25423729	0.82640809	0.57559532	0.12961751	0.17359188	0.42440468	0.04397437	158.96053	110.7164	24.932074	33.390591	81.63472	8.458519	0.19179304	0.25423729	11.111111	4.704	2.0799999	6.9783702	2.8516352	1.2275853	1.2437354	31.216345	12.343656	6.1483603	3	0	0	0	9	24.932074	0	0	0	133.16751	28.557173	0	2.3987	0	25.229889	0	0	29.804539	16.78553	0	140.71664	0	2.7567475	6.1206498	23.862217	33.57106	0	5.9423227	2.7567475	140.71664	8.4443588	0	42.32	0.7426846	192.35112	280.36127	1.4400001	2.0633669	-108.66597	-601.64154	82.581451	-9.2865496	9.2865496	-1.41291	52.637337	19.098867	2.8382208	31.324249	0.000795093	-2.0584238	-0.31647706	2.5282402	0.23245046	0.001659571	28.486029	1.9420335	-108.81037	-600.88867	53.46381	-9.1334496	9.1334496	-1.35738	0.46796399	1948.9012	3.059382	1.8797042	-98.841919	-584.84088	59.569809	-9.4005003	9.4005003	-1.46751	414.7323	237.33093	177.40135	356.85641	57.875877	266.04797	198.86693	59.929581	67.181061	0.5722509	0.42774907	0.86045003	0.13954997	0.64149326	0.47950673	219.46402	1.0113903	0.00000503	3.3411524	1.4382373	0.007492977	205.875
0	s1cc([nH0]c1C(C#N)=Cc1ccc(O)cc1)c1ccc(OC)cc1	186	15	0.46666667	0.875	8	3.5788567	8.8450813	1505	34	17	38	61.407654	1.6159909	14	7	0.175	17	40	1	8	0.2	21	1	13.748137	10.773502	8.0850382	5.25876	0	334.39899	24	0	19	0	0	0	2	2	0	1	26	16.940947	12.819627	11.690203	7.5656462	0	0.43739632	5.7004399	122	1.4524716	1.631467	-1.631467	0.13320115	0.22055739	33.673271	81.275146	20.299505	19.760618	10.324173	0	0	65.691597	63.25058	0	17.742489	0	5.6825762	10.271297	0.91987699	0.49589267	0.048644118	0.080123015	0.50410736	0.031478893	301.69321	162.63855	15.953873	26.278046	165.33272	10.324173	1.6289999	-1.63	1.6289999	-1.63	0.13321055	0.2208589	0.91987699	0.48915872	0.048644118	0.080123015	0.51084125	0.031478893	301.69321	160.43001	15.953873	26.278046	167.54126	10.324173	0.13321055	0.2208589	18.781065	9.087347	5.0192595	13.346692	6.3537416	3.468451	3.5333929	49.479103	21.480898	9.7354412	3	0	0	1	16	23.425066	0	0	0	242.40518	34.795959	13.566921	4.5884838	36.385113	16.78553	0	47.661102	4.115149	35.383869	0	166.08939	17.643185	41.764545	9.5692797	0	84.230003	0	31.203751	9.1278973	156.96149	17.643185	66.661552	66.139999	0.75798577	327.97125	441.16791	4.132	5.7833133	-167.88361	-1091.4921	59.30809	-8.5980396	8.5980396	-0.83341998	69.031693	11.754038	-0.98485804	42.463409	0.045472402	-4.67172	0.37072346	3.8700616	0.12322972	10.527987	43.448269	5.0924978	-169.62529	-1087.7905	39.013859	-8.6370897	8.6370897	-0.87053001	1.3615125	7805.7373	4.8314166	5.2698455	-154.43193	-1066.8524	63.169529	-8.8584204	8.8584204	-1.1493599	602.44312	365.06152	232.12822	538.91846	63.524681	594.68524	378.36899	132.93332	216.31624	0.60596848	0.38531142	0.89455491	0.10544511	0.9871226	0.6280576	350.92841	1.066823	0.020452805	5.1765304	1.3971467	0.74031276	313.45312
0	O=[N+]([O-])c1ccc(C=Cc2ccccc2C=O)c([N+](=O)[O-])c1	186	11	0.45454547	0.83333331	6	3.306174	8.6236105	1116	33	12	32	54.567719	1.7052412	10	5	0.15151516	12	33	4	6	0.18181819	17	0	11.209171	8.2735023	6.1779556	4.7647429	1	298.254	22	0	15	0	0	0	2	5	0	0	23	16.11252	9.957819	10.524076	6.8409014	0	0.4530769	5.523562	108	1.8823441	1.7133245	-1.7133245	0.16612656	0.17257704	14.463444	60.907986	4.2653861	18.504883	0	13.399102	0	26.718348	61.274521	0	0	0	81.429016	0	0.66248858	0.60300493	0.28982148	0.33751145	0.39699507	0.047689971	186.13457	169.42189	81.429016	94.828117	111.5408	13.399102	1.7130001	-1.7130001	1.7130001	-1.7130001	0.16637479	0.17279626	0.66248858	0.60300493	0.28982148	0.33751145	0.39699507	0.047689971	186.13457	169.42189	81.429016	94.828117	111.5408	13.399102	0.16637479	0.17279626	18.340265	8.7408953	4.9967127	12.022322	5.602797	3.1509585	3.0617559	39.277931	14.40207	7.7617836	1	0	0	0	15	13.566921	0	0	0	179.01662	81.2612	0	3.4858999	0	14.171232	20.14522	101.87002	33.418941	0	0	123.50229	35.286369	5.513495	8.0508299	38.033447	0	101.87002	9.5567245	5.513495	123.50229	35.286369	20.14522	108.71	0.82799447	280.96268	360.21255	4.3400002	3.4371707	-176.31339	-1058.0753	48.049519	-10.03989	10.03989	-1.97578	68.374977	7.8771896	-6.9721532	40.988941	0.032682061	-6.8283682	2.0028455	3.9933295	0.42478338	13.479993	47.961094	3.743331	-176.68617	-1050.006	69.630539	-9.9425201	9.9425201	-2.06796	0.68798959	4820.9956	4.0204554	3.5083439	-161.17186	-1033.0223	19.889259	-10.11646	10.11646	-2.0053101	499.28055	229.62723	269.65332	308.93686	190.3437	393.35144	461.91614	40.026093	68.564697	0.45991623	0.54008377	0.61876404	0.38123596	0.78783649	0.92516351	296.33008	1.1221784	0.014062271	3.596854	1.7288686	0.42653093	265.78125
0	O=[N+]([O-])c1ccc(C=Cc2ccccc2O)c([N+](=O)[O-])c1	186	11	0.45454547	0.83333331	6	3.2642508	8.4852886	982	31	12	31	53.448196	1.7241353	10	5	0.15625	12	32	3	6	0.1875	17	0	10.670786	7.6961522	5.8771849	4.4760675	0	286.24298	21	0	14	0	0	0	2	5	0	0	22	15.405413	9.2507124	9.9860706	6.432653	0	0.46827638	5.4594316	104	1.8679889	1.7369162	-1.7369162	0.16387017	0.20682923	14.463444	69.366508	0	0	10.324173	13.399102	0	36.764713	49.019615	0	0	0	67.862099	7.7675405	0.63061327	0.60012513	0.28118536	0.36938673	0.3998749	0.088201374	169.61427	161.41397	75.629639	99.352913	107.55322	23.723274	1.737	-1.734	1.737	-1.734	0.164076	0.20703575	0.63061327	0.60012513	0.28118536	0.36938673	0.3998749	0.088201374	169.61427	161.41397	75.629639	99.352913	107.55322	23.723274	0.164076	0.20703575	17.355371	8.0222225	4.7333822	11.705837	5.2937498	3.0711286	2.9508464	37.517929	13.44407	7.3325648	1	0	0	1	13	0	0	0	0	154.7496	89.719719	13.566921	3.3789999	25.385227	14.171232	0	101.87002	6.37115	0	0	123.50229	35.286369	10.756924	7.6785598	14.171232	25.385227	101.87002	11.614578	5.513495	123.50229	35.286369	0	111.87	0.8342194	268.96719	343.12677	4.105	7.382041	-170.78546	-1007.4512	30.77701	-9.2765598	9.2765598	-1.7789299	62.875557	7.0761237	-7.6756101	37.43354	0.037160341	-7.9775906	1.6013497	3.7939551	0.56274199	12.933427	45.10915	7.2497296	-171.17834	-998.01831	48.943459	-9.2330999	9.2330999	-1.82227	1.294817	4389.7021	3.9160669	7.3011909	-156.0519	-981.62616	6.7259898	-9.4538803	9.4538803	-1.7635601	495.54684	232.68011	262.86673	288.93118	206.61566	404.16537	455.81091	30.186619	51.645554	0.46954212	0.53045791	0.58305526	0.41694474	0.81559467	0.91981399	285.17163	1.1738788	0.024769915	3.6371179	1.6188471	0.57242638	243.84375
0	O=C(N(Nc1ccccc1)c1ccc(N=Nc2ccccc2)cc1)C	186	15	0.46666667	0.875	8	3.6586645	8.9586906	1742	34	18	43	63.832172	1.4844692	18	7	0.15555556	18	45	2	8	0.17777778	25	0	13.832793	11.582904	7.9148927	6.1427345	1	330.39099	25	0	20	0	0	0	4	1	0	0	27	17.484917	13.786246	12.220346	8.8433371	0	0.42433795	5.7548876	124	1.3956592	1.6571581	-1.6571581	0.14435624	0.16389953	38.243385	79.814056	0	8.6190128	12.949531	0	0	98.03923	73.529427	18.842079	3.8753545	0	13.566921	0	0.92368907	0.59817433	0.039043859	0.076310948	0.4018257	0.037267089	320.96255	207.85301	13.566921	26.516451	139.62599	12.949531	1.658	-1.66	1.658	-1.66	0.14414957	0.16385542	0.92368907	0.59817433	0.039043859	0.076310948	0.4018257	0.037267089	320.96255	207.85301	13.566921	26.516451	139.62599	12.949531	0.14414957	0.16385542	19.753086	10.364081	6.2823148	13.346126	6.8774076	4.1126032	3.6714699	52.404274	23.275726	9.9299927	3	0	0	1	15	32.409	0	0	9.4210396	250.72737	39.747734	0	5.4819999	3.0017917	23.147013	23.862217	0	0	33.326015	0	247.00458	0	44.353004	10.02847	23.862217	33.326015	3.0017917	0	28.915218	247.00458	5.2587838	33.326015	57.060001	0.7086494	347.479	466.22629	4.9510002	3.1372814	-171.38458	-1211.8602	138.55182	-8.6544704	8.6544704	-0.44800001	87.056984	12.755526	-2.6907439	57.586937	0.048635457	-1.1039164	1.5804404	5.8188639	0.43214458	9.2665806	60.277683	2.7545629	-171.66808	-1206.5219	109.47056	-9.0671501	9.0671501	-0.37864	0.52417564	7280.6431	4.6942992	3.0064914	-155.50662	-1186.3314	108.3129	-8.7016201	8.7016201	-0.49974	620.83887	361.4122	259.42664	588.6861	32.152748	599.22144	430.64822	101.98555	168.5732	0.58213526	0.41786471	0.94821078	0.051789202	0.96518028	0.69365543	367.8898	0.98882455	0.064081453	4.6962476	1.6830213	1.1888229	334.125
0	O=[N+]([O-])c1cccc(NN=C2C(=O)CC(C)(C)CC2=O)c1	186	11	0.45454547	0.83333331	6	3.2931938	8.470706	996	31	6	36	61.456085	1.7071135	15	5	0.13513513	6	37	4	6	0.16216215	27	0	11.751035	8.7236147	6.4297976	4.7355809	0	289.29099	21	0	14	0	0	0	3	4	0	0	22	15.620955	9.6293917	9.7824945	5.8232632	0	0.46827638	5.4594316	108	1.8286837	1.7017014	-1.7017014	0.16023251	0.17056972	91.265846	21.089579	0	32.235603	0	6.6995511	0	12.254904	49.750259	0	13.296394	0	61.064888	0	0.76442623	0.47405916	0.21228367	0.23557374	0.52594084	0.023290066	219.89258	136.36644	61.064888	67.764442	151.29057	6.6995511	1.705	-1.701	1.705	-1.701	0.1601173	0.17048796	0.76442623	0.47405916	0.21228367	0.23557374	0.52594084	0.023290066	219.89258	136.36644	61.064888	67.764442	151.29057	6.6995511	0.1601173	0.17048796	17.355371	7.0507812	4.7333822	12.677401	5.062501	3.3538203	3.0561595	41.149895	20.230104	7.5071535	3	0	0	1	10	36.554882	0	0	9.4210396	157.69591	70.946739	0	2.3209	0	39.105816	47.724434	50.935009	0	16.663008	0	70.572739	37.736813	72.165527	7.7183099	54.810047	16.663008	50.935009	0	23.401724	108.30955	14.131969	66.652031	104.35	0.80004382	287.65701	361.59393	2.0480001	5.3600531	-168.99156	-1059.9431	-9.0514202	-9.3779602	9.3779602	-1.26402	63.879757	11.803634	-1.2020651	41.019665	0.2076446	-5.8709478	1.1573704	3.5750253	1.4969959	6.1164169	42.221729	5.5417595	-169.43163	-1050.8861	5.6630702	-9.3924103	9.3924103	-1.16345	1.4684284	4727.979	4.0426888	5.015265	-153.83508	-1037.1995	-30.789351	-9.2174902	9.2174902	-1.35471	502.89584	295.13516	207.76068	359.84653	143.04932	503.20547	353.40091	87.374496	149.80455	0.58687139	0.41312864	0.71554881	0.28445116	1.0006157	0.70273179	294.98199	1.081588	0.041866079	3.9679143	1.4297847	0.81188297	267.46875
0	Clc1cc2c(cc1Cl)C(=O)OC2=O	186	6	0.33333334	0.5	4	2.3612239	7.1222939	220	20	6	15	25.848471	1.7232314	2	0	0	6	16	2	0	0	8	0	7.6472321	4.1547008	4.1050906	2.1547005	0	217.00699	13	0	8	2	0	0	0	3	0	0	14	9.5854216	4.878315	6.0922241	2.9663265	0	0.64772749	4.8073549	70	2.1293097	0.97461712	-0.97461712	0.3098602	0.26545703	0	21.987345	0	0	0	0	29.416998	24.509808	59.163895	0	0	2.503756	27.133842	0	0.6414755	0.68792069	0.17993189	0.35852453	0.31207931	0.17859262	105.66105	113.3113	29.637598	59.054596	51.404343	29.416998	0.97399998	-0.97500002	0.97399998	-0.97500002	0.3100616	0.26564103	0.6414755	0.68792069	0.17993189	0.35852453	0.31207931	0.17859262	105.66105	113.3113	29.637598	59.054596	51.404343	29.416998	0.3100616	0.26564103	9.5510206	3.2925169	1.5306122	8.5025206	2.9004107	1.3363688	1.8969847	22.179586	6.8584142	4.6805072	2	0	0	0	8	27.133842	0	0	0	104.23746	31.920755	0	2.3566	0	15.490929	10.999887	0	54.095581	0	0	42.287582	0	78.297287	4.6887999	58.724319	0	0	6.37115	7.0012131	35.286369	15.490929	78.297287	43.369999	1.039489	164.71564	208.76314	2.7720001	4.5082302	-119.66189	-508.73163	-78.332779	-10.55716	10.55716	-1.88079	26.318054	11.961881	-2.7157321	13.075205	0.0000408	-2.5669079	-0.53944653	1.8202751	0.054062538	0.0000996	15.790937	3.2960825	-118.19903	-505.07523	-92.673363	-10.82074	10.82074	-2.0632	0.32521304	1639.6005	2.7487304	4.6811242	-108.08526	-495.43335	-93.277039	-10.03897	10.03897	-1.74024	347.44305	102.47781	244.96526	215.04903	132.39404	99.813385	238.84113	142.48746	139.02776	0.29494849	0.70505154	0.61894751	0.38105249	0.28727981	0.68742526	179.57732	1.3716985	0.0000000671	1.9204867	1.565509	0.000497354	158.20312
0	O=C1NC(C)=C(C(=O)OC(C)C)C(N1)c1ccc2OCOc2c1	186.2	10	0.5	1	5	3.1265681	8.7834721	1129	36	6	41	66.991341	1.6339352	18	7	0.1627907	6	43	3	7	0.1627907	34	0	13.135099	10.093858	7.342433	4.4700847	0	318.32898	23	0	16	0	0	0	2	5	0	0	25	16.560114	11.02458	10.952397	5.5317106	0	0.45137304	5.643856	122	1.7276317	2.3084409	-2.3084409	0.13905457	0.14165255	45.088024	40.11713	16.917038	38.439301	0	14.708499	17.440542	82.96138	12.254904	0	0	13.566921	13.566921	7.7850504	0.77854091	0.42970783	0.11530258	0.22145909	0.57029217	0.10615651	235.77777	130.13518	34.918892	67.067932	172.71054	32.14904	2.306	-2.309	2.306	-2.309	0.13920209	0.14161974	0.77854091	0.42970783	0.11530258	0.22145909	0.57029217	0.10615651	235.77777	130.13518	34.918892	67.067932	172.71054	32.14904	0.13920209	0.14161974	17.811199	7.4861112	3.9837031	14.166964	5.8882127	3.1069009	3.6268735	46.372272	28.661726	8.2280626	2	0	0	2	11	27.133842	0	0	11.365152	183.53444	63.276901	0	2.0903001	58.021278	12.57542	41.330753	22.984112	3.185575	5.9423227	0	52.929554	3.9819686	134.32712	8.1012402	58.724319	21.999775	36.0215	30.065372	0	52.929554	35.559532	99.978043	85.889999	0.78332084	302.8457	406.38391	1.891	2.9513204	-186.96591	-1299.2728	-140.40424	-8.9482403	8.9482403	-0.2148	48.73098	12.195155	-6.3796434	28.038519	0.21203841	-5.4241581	0.41850245	3.6022151	2.2431245	4.2645493	34.418163	2.8572674	-187.57318	-1291.2478	-156.7756	-8.9322796	8.9322796	-0.34283	0.58655268	4112.8789	3.59447	2.830235	-171.97067	-1275.259	-157.37202	-9.0796099	9.0796099	-0.32126999	549.09155	370.92566	178.16589	443.67606	105.41548	855.35455	411.38504	192.75977	443.96951	0.67552608	0.32447392	0.80801839	0.19198161	1.5577631	0.7492103	331.90326	1.0872588	0.17404202	3.2540801	1.896414	1.3575482	292.78125
0	O=C1CC2(C)C(=CC=C3C(O)=C(CC(O)C)C(=O)C(O)=C32)C(C)=C1C	186.5	11	0.45454547	0.83333331	6	3.1173413	9.0276871	1298	53	0	47	64.909981	1.3810633	22	9	0.18367347	0	49	7	9	0.18367347	42	0	14.804401	12.646264	8.3206034	7.2069426	0	342.39099	25	0	20	0	0	0	0	5	0	0	27	18.679279	13.67928	11.590947	8.704196	0	0.42433795	5.7548876	140	1.9396746	2.0353127	-2.0353127	0.1068477	0.1924684	92.274422	26.159607	8.458519	8.458519	39.431038	0	0	62.868652	43.257484	0	0	0	27.133842	23.30262	0.72877944	0.47250673	0.15221751	0.27122056	0.5274933	0.11900307	241.4772	156.56261	50.436462	89.8675	174.7821	39.431038	2.0339999	-2.0350001	2.0339999	-2.0350001	0.10668633	0.19262899	0.72877944	0.47250673	0.15221751	0.27122056	0.5274933	0.11900307	241.4772	156.56261	50.436462	89.8675	174.7821	39.431038	0.10668633	0.19262899	19.753086	6.8664141	3.0218523	15.476366	5.321331	2.3227422	3.2941947	53.879444	25.966555	9.1946917	5	0	0	4	16	13.566921	0	0	0	202.57753	33.834076	54.267685	3.1461	25.385227	11.375222	54.193081	50.770454	0	29.600306	0	35.286369	37.736813	133.30406	9.2885399	47.724434	25.385227	50.770454	36.068954	0	73.023178	11.375222	133.30406	94.830002	0.74561334	331.3447	459.20715	2.0209999	5.7700548	-193.61478	-1463.2621	-150.19205	-8.6691198	8.6691198	-1.83614	68.424789	11.02358	-1.329064	51.888554	0.10154568	-12.221154	0.24465416	8.0526352	0.60100555	-2.8861773	53.217617	5.4075513	-194.18971	-1446.1094	-138.67667	-8.7846403	8.7846403	-1.73232	0.86148655	5120.4614	3.867171	5.4802871	-181.11223	-1443.5361	-157.02333	-8.7562799	8.7562799	-1.84236	563.29828	377.13867	186.15964	401.9729	161.32539	767.10004	378.83487	190.97903	388.26517	0.66951853	0.33048144	0.71360576	0.28639427	1.3618008	0.67252976	354.75278	1.0622951	0.077379696	3.8390698	1.6624212	1.067922	322.3125
0	O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=CC(=O)c1occc1	186.5	14	0.5	1	7	3.6176178	8.7001867	1414	30	16	34	53.823479	1.5830436	11	5	0.1388889	16	36	3	6	0.16666667	17	0	11.839308	9.350853	6.7390304	5.0980763	1	309.27698	23	0	17	0	0	0	1	5	0	0	25	16.233841	11.242276	11.13103	7.3409014	0	0.45137304	5.643856	118	1.359165	1.8954465	-1.8954465	0.14306043	0.24252249	26.718348	65.186775	21.182425	8.458519	8.458519	6.6995511	0	98.03923	0	0	0	0	47.497971	5.0075121	0.76444274	0.5240916	0.18278743	0.23555726	0.4759084	0.052769821	219.5853	150.54471	52.505482	67.663551	136.70415	15.158071	1.9	-1.896	1.9	-1.896	0.14263158	0.24261603	0.76444274	0.5240916	0.18278743	0.23555726	0.4759084	0.052769821	219.5853	150.54471	52.505482	67.663551	136.70415	15.158071	0.14263158	0.24261603	17.811199	8.3927336	4.7593293	11.444717	5.2731123	2.9394758	2.6238818	42.364723	18.071278	8.3110409	1	0	0	0	13	13.566921	0	0	0	186.37999	79.472191	0	4.3439002	0	12.773228	0	50.935009	34.759857	19.014692	0	187.32948	17.643185	2.7567475	8.2870903	49.962524	0	50.935009	10.897642	11.391144	178.69508	23.330795	0	89.169998	0.79979807	287.24884	386.69385	3.2690001	3.2113371	-179.06947	-1066.9501	30.600189	-9.1757202	9.1757202	-1.7021101	48.07407	9.2869043	0.10032469	30.659708	0.038900293	-13.950943	0.6695928	3.187819	0.21651666	4.2311435	30.559383	3.7420862	-179.51115	-1060.8092	9.10956	-9.1326504	9.1326504	-1.67287	0.91130489	7141.3862	4.8052664	3.4821329	-165.12366	-1044.7894	-3.8944099	-9.2561302	9.2561302	-1.72472	545.83441	291.85721	253.97719	399.38916	146.44525	554.52869	481.54077	37.880024	72.987953	0.5346992	0.4653008	0.73170388	0.26829612	1.0159285	0.88221031	314.05118	1.0974566	0.012641712	4.3065944	1.863626	0.4842135	281.8125
0	O=C1C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=C(Oc2cc(OC)cc(O)c21)c1ccc(O)c(O)c1	186.5	16	0.5	1	8	3.7123485	10.686789	6339	86	12	76	116.23656	1.5294284	32	18	0.22499999	12	80	2	18	0.22499999	66	0	23.250021	16.367361	13.401827	8.0450001	0	624.54797	44	0	28	0	0	0	0	16	0	0	48	32.032288	17.789646	20.852682	9.751585	0	0.284639	6.5849624	240	1.4368522	5.7952743	-5.7952743	0.038549554	0.067704506	40.002354	132.74805	59.71006	30.768337	101.37608	0	0	80.022194	0	0	0	0	13.566921	84.930397	0.63199335	0.32868993	0.18135315	0.36800668	0.67131007	0.18665351	343.25098	178.51952	98.497322	199.8734	364.60486	101.37608	5.7950001	-5.7930002	5.7950001	-5.7930002	0.038481448	0.067667872	0.63199335	0.30612621	0.18135315	0.36800668	0.69387376	0.18665351	343.25098	166.26462	98.497322	199.8734	376.85977	101.37608	0.038481448	0.067667872	35.310764	14.631945	7.0898933	30.00267	12.383286	5.9838433	8.4439011	83.449379	47.436623	14.202018	13	0	0	9	20	21.07819	0	0	0	267.67007	75.17942	122.10229	-1.5757999	250.46681	5.6876111	112.80175	20.926258	30.233366	40.627296	0	93.459351	0	59.543156	14.23827	67.861771	250.46681	0	106.63392	5.2434282	88.215919	26.613869	68.709885	254.52	0.85675663	543.12439	728.96783	-1.09726	4.2757201	-396.59109	-3885.7664	-447.32968	-9.0415096	9.0415096	-0.60869002	349.58923	159.59224	10.891293	117.01585	0.17859422	-6.0476527	2.61765	25.790567	3.3181498	44.955364	106.01235	4.9634562	-398.41031	-3826.0303	-589.35278	-8.7655401	8.7655401	-0.43983999	0.81266719	14377.75	4.7980256	7.3854041	-368.94611	-3863.6887	-570.72601	-9.1890697	9.1890697	-0.68382001	808.54468	552.16998	239.01492	435.14474	373.3999	3199.825	1384.6134	313.15506	1815.2117	0.68291837	0.29561126	0.53818268	0.46181729	3.9575119	1.7124761	577.92157	1.18813	0.16424946	4.2359338	2.4172537	1.7167268	525.65625
0	O=C(O)CC(C)CCC(=NO)C(C)C	186.5	8	0.5	1	4	2.9296422	7.2876663	353	15	0	33	47.780216	1.4478853	19	11	0.34375	0	32	2	12	0.375	30	0	9.0259104	7.276021	4.8956671	4.0443292	1	201.26599	14	0	10	0	0	0	1	3	0	0	13	11.137828	7.4307213	6.4684329	4.1983771	0	0.56466961	4.7004399	58	3.6924183	1.2808882	-1.2808882	0.20286253	0.25861794	87.91243	0	0	0	20.648346	14.708499	0	17.402626	56.243034	10.885262	0	0	24.733065	7.7675405	0.71761453	0.48702097	0.13524967	0.28238544	0.51297903	0.14713578	172.44334	117.03152	32.500603	67.857452	123.26927	35.356846	1.284	-1.281	1.284	-1.281	0.20249221	0.25839189	0.71761453	0.48702097	0.13524967	0.28238544	0.51297903	0.14713578	172.44334	117.03152	32.500603	67.857452	123.26927	35.356846	0.20249221	0.25839189	14	7.3125	7.04	12.191621	6.2949376	6.00704	5.4818211	33.775066	21.728933	5.5258355	4	0	0	3	8	10.885262	0	0	0	140.06792	21.408051	44.099365	2.3636	0	10.502212	49.46632	25.385227	8.8215923	19.399862	0	0	56.605217	99.978043	5.5552602	23.862217	19.399862	59.810921	0	0	56.605217	10.502212	99.978043	69.889999	0.70685893	240.3008	284.73291	1.985	4.1194916	-117.55321	-664.09766	-133.12291	-10.13508	10.13508	0.92704999	18.752529	6.3480926	-0.8788051	15.113438	0.01225242	-4.6388774	0.37891155	2.066359	0.078220293	-5.1665239	15.992243	4.0941291	-118.05415	-658.35718	-122.7811	-10.3094	10.3094	0.64972001	0.57085478	2319.5181	3.3947961	4.0214248	-109.33839	-651.36359	-124.4774	-10.38897	10.38897	0.59302998	437.6189	293.72897	143.88992	302.24005	135.37885	377.14801	184.323	149.83905	192.825	0.67119807	0.3288019	0.69064671	0.30935326	0.86181837	0.42119524	255.2243	0.96966451	0.11994802	3.0160456	1.2643437	1.0445625	207.5625
0	Sc1sc([nH0][nH0]1)C	186.5	4	0.5	1	2	1.7170408	5.2595143	41	4	5	11	21.298861	1.93626	4	2	0.18181819	5	11	0	2	0.18181819	6	0	5.460813	2	3.042779	0.5	1	132.211	7	0	3	0	0	0	2	0	0	2	7	5.276021	2.1547005	3.2876937	0.57735026	0	0.86312056	3.8073549	32	2.3387902	0.48515743	-0.48515743	0.42317316	0.3419272	21.471771	10.651674	7.7810974	0	19.760618	0	0	18.747677	0	26.362989	18.842079	0	0	0	0.84014761	0.51734209	0	0.15985239	0.48265791	0.15985239	103.85729	63.952747	0	19.760618	59.665161	19.760618	0.48300001	-0.48500001	0.48300001	-0.48500001	0.42443064	0.34226805	0.84014761	0.51734209	0	0.15985239	0.48265791	0.15985239	103.85729	63.952747	0	19.760618	59.665161	19.760618	0.42443064	0.34226805	5.1428571	1.8518518	1.1851852	5.7796555	2.1267359	1.3937113	1.7559717	15.947172	10.252828	3.3734388	2	0	0	0	3	18.842079	0	0	0	80.553581	19.327288	0	0.90722001	0	33.326015	0	0	0.92957383	46.107109	0	0	0	64.603706	3.1898999	0	33.326015	0	0.92957383	0	0	0	110.71082	64.580002	0.97873682	123.6179	135.0833	1.8049999	2.7243569	-53.806522	-201.2588	53.715641	-8.9084101	8.9084101	-0.88846999	2.8819518	2.2076566	-0.17008881	0.57376707	0.000102008	-3.1794817	-0.13956206	0.23949581	0.3048915	0.000492448	0.74385589	2.2450206	-56.882851	-205.80879	31.327311	-9.7128401	9.7128401	-1.0831701	0.55486357	515.24341	1.9741149	1.7989122	-48.230709	-189.51585	62.63369	-9.4112501	9.4112501	-1.329	282.38593	153.06551	129.32042	239.37753	43.008389	73.930634	62.720406	23.745077	11.210232	0.54204369	0.45795634	0.84769642	0.15230359	0.26180708	0.22210883	134.11499	1.1781543	0.026703237	2.3136811	0.77068573	0.37808153	112.21875
0	c1ccc2cc(ccc2c1)c1ccc2ccccc2c1	187	11	0.45454547	0.83333331	6	3.1772356	8.3274069	818	32	20	34	33.232204	0.97741783	14	1	0.027027028	22	37	0	1	0.027027028	15	0	11.082904	11.082904	6.8807683	6.8807683	0	254.332	20	0	20	0	0	0	0	0	0	0	23	13.363597	13.363597	9.8989792	9.8989792	0	0.51481563	5.523562	110	1.3667886	0.87200427	-0.87200427	0.07220877	0.07014478	0	59.715405	0	0	0	0	0	37.761047	147.05885	0	0	0	0	0	1	0.75580049	0	0	0.24419953	0	244.53529	184.81989	0	0	59.715405	0	0.87	-0.86799997	0.87	-0.86799997	0.072413795	0.070276499	1	0.75580049	0	0	0.24419953	0	244.53529	184.81989	0	0	59.715405	0	0.072413795	0.070276499	13.648394	6.0117188	2.8450413	8.8466997	3.7982657	1.7640001	1.6801057	44.535103	15.304898	8.3907661	0	0	0	0	20	0	0	0	0	234.57016	0	0	5.6599998	0	0	0	0	0	0	0	263.6676	0	0	8.6890001	0	0	0	0	16.663008	247.00458	0	0	0	0.65570056	244.53529	387.87827	6.3839998	0.033256579	-119.33801	-793.72504	85.257118	-8.5410604	8.5410604	-0.49715999	68.494301	0.88743901	0.17250267	55.92226	0.001483685	-0.49222296	-0.6810534	7.0448599	0.039439108	5.3193092	55.74976	0.048052054	-119.38136	-789.74524	81.441261	-8.4284601	8.4284601	-0.53968	0.000510049	3858.448	3.8949854	0.02147091	-112.04688	-779.01971	82.877487	-8.6703196	8.6703196	-0.61223	499.63864	252.30426	247.3344	499.63864	0	219.5047	214.68626	4.9698577	4.8184452	0.50497347	0.49502656	1	0	0.43932691	0.42968303	283.07425	0.95088488	0.040120758	3.9646239	1.4569737	0.79412079	267.46875
0	O=[N+]([O-])c1c2NCCCc2c([N+](=O)[O-])c2CCCNc12	187	7	0.2857143	0.40000001	5	2.6549728	8.4145765	682	37	6	34	60.651218	1.7838594	14	2	0.055555556	6	36	2	2	0.055555556	28	0	10.770061	7.2426405	6.5917239	4.2071066	0	278.26801	20	0	12	0	0	0	4	4	0	0	22	14.275657	7.7067423	9.6090612	4.8164964	0	0.49991596	5.4594316	108	1.9448265	1.7058727	-1.7058727	0.18006754	0.16541974	77.569283	12.473147	30.637129	0	0	6.6995511	6.6995511	34.805252	0	0	0	0	68.13588	0	0.65599924	0.43431449	0.28746915	0.34400073	0.56568551	0.056531575	155.48482	102.94113	68.13588	81.534981	134.07866	13.399102	1.7079999	-1.704	1.7079999	-1.704	0.1797424	0.16549295	0.65599924	0.43431449	0.28746915	0.34400073	0.56568551	0.056531575	155.48482	102.94113	68.13588	81.534981	134.07866	13.399102	0.1797424	0.16549295	14.917356	6.0117188	2.6030245	11.784836	4.6859822	2.0091221	2.7611766	38.063103	19.136898	6.7996802	0	0	0	2	10	0	0	0	11.365152	116.30614	94.660301	0	2.2191401	0	50.192734	0	138.74918	6.37115	37.736813	0	0	37.736813	11.02699	7.3372202	14.171232	0	101.87002	6.37115	47.048492	75.473625	36.879158	0	115.7	0.84829742	237.01979	328.03116	1.758	0.54525679	-166.21315	-1090.9075	20.266581	-8.7108002	8.7108002	-1.13884	79.521156	16.710901	0.94369465	46.576527	0.16605176	-6.5383787	1.8219788	5.0798168	3.7900534	9.1658812	45.632832	1.3736764	-166.64322	-1081.6566	46.742882	-9.2175703	9.2175703	-1.28127	0.17452458	2551.636	3.0281525	0.46515051	-149.87329	-1064.941	-1.68653	-8.8400202	8.8400202	-1.4599	447.96777	289.58817	158.37961	303.5455	144.42227	494.61661	269.87885	131.20857	224.73775	0.64644867	0.35355133	0.67760569	0.32239434	1.1041343	0.6024515	260.85544	1.1757544	0.056757972	2.8180964	1.8355213	0.67138135	236.67188
0	O=C(O)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CC(O)C21C	187	13	0.46153846	0.85714287	7	3.3608575	9.2214947	1705	55	0	67	78.756866	1.1754756	40	9	0.12857144	0	70	1	9	0.12857144	69	0	17.622301	16.319626	11.679749	10.993819	0	376.58099	27	0	24	0	0	0	0	3	0	0	30	19.396976	16.396976	12.780564	11.048514	0	0.41024774	5.9068904	154	1.5615901	1.8544821	-1.8544821	0.13998331	0.21095911	166.5206	9.1703148	0	0	20.648346	14.708499	0	69.610504	73.64566	0	0	0	13.566921	15.535081	0.8318783	0.44954488	0.075903893	0.16812168	0.55045515	0.092217781	318.94708	172.35817	29.102001	64.458847	211.04776	35.356846	1.86	-1.853	1.86	-1.853	0.13978495	0.21100917	0.8318783	0.44954488	0.075903893	0.16812168	0.55045515	0.092217781	318.94708	172.35817	29.102001	64.458847	211.04776	35.356846	0.13978495	0.21100917	20.280001	7.3562698	3.1455576	19.594536	7.0979233	3.032017	5.1511307	71.317719	44.686279	10.788659	3	0	0	3	23	0	0	0	0	283.82855	14.708499	40.700764	5.5071001	25.385227	7.7454643	30.330866	25.385227	26.464777	0	0	0	207.55246	99.978043	10.72576	23.862217	25.385227	51.850002	6.4686494	0	207.55246	7.7454643	99.978043	57.529999	0.66907853	383.40591	562.83527	5.9289999	3.9776971	-198.97826	-1891.6504	-204.19325	-9.9857397	9.9857397	0.97551	113.98756	29.067188	-3.9250803	54.880577	0.011214352	-3.5604842	0.63421446	13.854723	3.9057715	15.539645	58.805656	3.6910634	-199.6143	-1854.4106	-124.19544	-10.70263	10.70263	0.87549001	0.81715566	5841.8184	3.9386268	4.9240928	-188.40714	-1875.5345	-192.21852	-10.10464	10.10464	0.66667002	599.66431	461.54938	138.11496	507.25156	92.412773	858.48181	255.927	323.43442	602.55481	0.76967955	0.23032044	0.84589249	0.15410751	1.431604	0.42678377	411.14056	0.9536714	0.11526238	3.6151524	1.8314376	1.2273556	394.875
0	O=C1CCCC1C1(O)c2ccccc2NC1=O	187	7	0.42857143	0.75	4	2.5847113	7.9208302	444	30	6	30	46.240398	1.5413465	13	2	0.0625	6	32	2	2	0.0625	24	0	9.2717819	7.5080719	5.7983575	4.666502	0	231.25099	17	0	13	0	0	0	1	3	0	0	19	12.043606	8.3364992	8.1368828	5.6656852	0	0.56150466	5.2479277	96	1.8875499	1.5609736	-1.5609736	0.16802926	0.23952886	47.467106	17.061544	8.458519	8.6190128	10.324173	12.949531	0	29.65753	36.764713	0	0	0	27.133842	7.9044313	0.71739912	0.49171424	0.1698081	0.28260088	0.50828576	0.11279276	148.02843	101.46052	35.038273	58.311977	104.87988	23.273705	1.559	-1.561	1.559	-1.561	0.16805644	0.23959	0.71739912	0.49171424	0.1698081	0.28260088	0.50828576	0.11279276	148.02843	101.46052	35.038273	58.311977	104.87988	23.273705	0.16805644	0.23959	12.055402	4.2806182	1.696052	9.2484417	3.2248209	1.2592999	1.7543864	35.05431	16.787691	6.214077	3	0	0	2	10	27.133842	0	0	5.6825762	115.07654	28.107601	13.566921	1.507	25.385227	28.957146	47.724434	0	7.5963712	0	0	70.572739	56.605217	2.7567475	6.1433501	47.724434	25.385227	4.4107962	3.185575	20.767498	127.17796	10.946395	0	66.400002	0.77277112	206.34041	299.24902	0.50199997	2.124764	-130.58278	-815.81628	-80.65905	-9.0367098	9.0367098	-0.10068	46.421314	17.82235	0.39605591	20.108437	0.029485904	-4.8069224	-1.1498306	4.1897573	0.79372567	5.4211149	19.712381	2.1117337	-130.94463	-809.21387	-88.666489	-8.9926596	8.9926596	-0.25049001	0.46256769	1647.7347	2.6693275	2.113672	-120.7246	-799.20355	-93.252792	-8.9332504	8.9332504	-0.21265	414.70731	264.55374	150.15356	320.68796	94.019341	412.4393	234.38971	114.40019	178.04959	0.63792884	0.36207116	0.77328748	0.22671252	0.99453104	0.56519306	238.85559	1.0790365	0.17097475	2.6246893	1.3513893	1.0852852	214.3125
0	S=C1N(N=C(N1N=Cc1sccc1)C(F)(F)F)CN1CCN(CC1)CN1N=C(N(N=Cc2sccc2)C1=S)C(F)(F)F	187	21	0.47619048	0.90909094	11	4.1871176	10.469433	7145	63	10	62	127.88506	2.0626621	20	10	0.15151516	10	66	6	12	0.18181819	50	0	24.500345	12.861443	14.620705	3.9880338	0	666.724	42	0	22	0	6	0	10	0	0	4	46	30.070339	14.363597	19.897017	5.2103434	0	0.29547828	6.523562	228	1.1000098	3.5489049	-3.5489049	0.12779997	0.080406807	128.91499	104.35378	62.769024	39.521236	22.381124	0	18.091003	0	57.388817	28.461931	109.13597	0	0	0	0.92912281	0.34147218	0	0.070877165	0.65852779	0.070877165	530.54578	194.98672	0	40.47213	376.03116	40.47213	3.55	-3.5480001	3.55	-3.5480001	0.12788732	0.080326945	0.92912281	0.34147218	0	0.070877165	0.65852779	0.070877165	530.54578	194.98672	0	40.47213	376.03116	40.47213	0.12788732	0.080326945	33.365784	14.186852	8.4369926	28.461769	12.052773	7.1476736	8.167696	77.997864	47.802139	15.065628	8	0	0	0	26	100.45318	0	0	0	407.61441	48.714375	0	3.8108001	0	38.99971	34.428715	109.77982	2.7168026	66.652031	0	102.20476	0	242.70012	15.624	0	174.6685	15.519032	2.7168026	0	102.20476	115.0047	187.36815	133.06	0.96214789	571.01788	692.95374	6.8555198	2.3623452	-383.39557	-3100.615	67.803802	-8.92523	8.92523	-1.14457	128.28732	59.40498	13.681745	55.40387	0.28325742	-0.5160622	-0.44684777	5.1341238	3.0425544	8.5079365	41.722126	3.6786838	-388.26895	-3106.2371	-25.7194	-9.0390902	9.0390902	-1.23616	1.0482037	29416.188	6.6423254	1.4378946	-343.31833	-3003.4133	2.3117299	-9.0698795	9.0698795	-1.66021	896.2251	552.42279	343.80228	871.15009	25.075005	1961.101	1219.8105	208.6205	741.29034	0.61638844	0.38361156	0.97202152	0.027978469	2.188179	1.3610538	579.78296	1.2943348	0.036235552	6.2698584	1.6261663	1.1935076	515.10938
0	O=C(NNc1ccccc1)C=Cc1ccccc1	187	12	0.5	1	6	3.3759766	7.9886155	745	20	12	32	46.093674	1.4404273	14	5	0.15151516	12	33	2	6	0.18181819	19	0	9.8364515	8.4282036	5.6861749	4.7320509	1	238.28999	18	0	15	0	0	0	2	1	0	0	19	12.631546	10.217332	8.8433371	6.9494896	0	0.52150291	5.2479277	84	1.528265	1.3866321	-1.3866321	0.18687572	0.2040922	18.954454	51.184631	0	17.238026	0	12.949531	0	38.973251	98.03923	0	0	3.8753545	17.442276	0	0.86751878	0.61212438	0.082416676	0.13248122	0.38787559	0.050064538	224.3896	158.33011	21.317631	34.267162	100.32664	12.949531	1.387	-1.386	1.387	-1.386	0.18673396	0.20418471	0.86751878	0.61212438	0.082416676	0.13248122	0.38787559	0.050064538	224.3896	158.33011	21.317631	34.267162	100.32664	12.949531	0.18673396	0.20418471	14.409972	8.2268429	5.6804733	9.7397804	5.4190879	3.6706934	2.9322624	38.737103	16.262897	7.3330154	1	0	0	2	13	13.566921	0	0	18.842079	191.91048	19.649082	0	2.8431001	17.888229	23.147013	23.862217	0	3.185575	0	0	194.07503	17.643185	2.7567475	7.36834	23.862217	0	17.888229	3.185575	20.644976	194.07503	22.901968	0	41.130001	0.69235998	258.65677	344.17065	3.4000001	3.0875833	-123.37759	-724.42322	62.57988	-8.73141	8.73141	-0.56608999	57.501778	9.7220869	0.75447953	38.010052	0.071263202	-3.5781915	-0.16727059	2.8317888	0.54049754	7.0338545	37.255573	3.0655692	-123.58205	-721.65594	58.816559	-8.7903099	8.7903099	-0.64213002	0.47701421	4282.083	4.2391095	2.8797278	-113.13076	-706.64685	55.28381	-8.7232704	8.7232704	-0.70213997	512.51123	282.89276	229.61845	466.84549	45.665718	392.37225	318.25119	53.274296	74.121071	0.55197376	0.44802621	0.91089809	0.089101896	0.76558763	0.62096435	284.77972	0.95572847	0.010487663	4.3726487	1.4362197	0.44779983	249.32812
0	O=C([nH0]1c2[nH0]c3ccccc3cc2c2ccccc12)C	187	8	0.375	0.60000002	5	2.8380258	8.3834362	710	36	17	32	45.49358	1.4216744	12	2	0.057142857	20	35	1	2	0.057142857	14	0	10.998828	9.6961527	6.5542088	5.2320509	0	260.29599	20	0	17	0	0	0	2	1	0	0	23	13.68987	11.405413	9.7540197	7.3601732	0	0.51481563	5.523562	114	1.6125801	1.2254099	-1.2254099	0.18793069	0.22244179	38.169453	51.787575	11.190562	0	12.949531	0	0	36.764713	73.529427	0	0	5.6825762	13.566921	0	0.8678422	0.53169936	0.079007708	0.1321578	0.46830064	0.053150102	211.44173	129.54362	19.249496	32.199028	114.09712	12.949531	1.224	-1.227	1.224	-1.227	0.1879085	0.22249389	0.8678422	0.53169936	0.079007708	0.1321578	0.46830064	0.053150102	211.44173	129.54362	19.249496	32.199028	114.09712	12.949531	0.1879085	0.22249389	13.648394	5.3252597	2.2032001	8.8625822	3.3709788	1.3687661	1.4937788	40.923515	17.376484	7.8885975	2	0	0	0	13	19.249496	0	0	0	178.31052	37.539196	0	4.0028	0	23.943405	0	0	23.862217	0	0	172.51114	0	33.326015	8.1045504	23.862217	18.684622	0	0	13.722477	158.78867	5.2587838	33.326015	34.889999	0.72138232	243.64076	360.82947	3.9890001	3.2481675	-133.30223	-876.8653	68.756638	-8.73176	8.73176	-0.91349	57.208332	7.2809992	-3.3003995	43.972054	0.0000748	-1.6924704	0.24691379	5.1980252	0.058112033	0.5102644	47.272453	2.8902309	-133.47342	-874.16937	43.34869	-8.6454296	8.6454296	-0.94255	0.67058486	2758.3394	3.2552931	3.1002595	-122.11974	-856.276	38.610851	-8.6496096	8.6496096	-1.0680701	471.78833	282.31839	189.46994	433.03781	38.750519	345.55771	232.47963	92.848434	113.07808	0.59840053	0.40159947	0.91786462	0.082135387	0.73244226	0.49276257	265.61703	0.99837852	0.005336919	3.1023619	2.1012323	0.22664063	260.71875
0	O=[N+]([O-])c1ccc2c(ccc(OC)c2C(=O)O)c1	187	9	0.44444445	0.80000001	5	2.8988967	8.05651	576	30	10	27	45.223446	1.6749425	9	5	0.17857143	11	28	2	5	0.17857143	15	0	9.4141722	6.8867512	5.027576	3.3987174	0	247.20599	18	0	12	0	0	0	1	5	0	0	19	13.284093	7.9996357	8.5409126	4.7828231	0	0.52150291	5.2479277	92	2.0848308	1.5916381	-1.5916381	0.18492572	0.21808608	49.507465	48.81818	0	0	10.324173	21.408051	0	28.926888	12.254904	0	0	0	47.497971	10.271297	0.60917902	0.43208385	0.2522577	0.39082095	0.56791615	0.13856326	139.50743	98.951057	57.769264	89.501488	130.05788	31.732224	1.592	-1.59	1.592	-1.59	0.18467337	0.21823899	0.60917902	0.43208385	0.2522577	0.39082095	0.56791615	0.13856326	139.50743	98.951057	57.769264	89.501488	130.05788	31.732224	0.18467337	0.21823899	14.409972	5.9698215	2.9629629	10.089933	4.0838342	1.9920894	2.2892005	32.231136	13.968863	6.2245936	2	0	0	2	10	0	0	0	0	125.35455	66.301376	27.133842	2.4547999	10.999887	14.83108	0	76.320236	27.047791	35.383869	0	93.361847	0	8.0001755	6.4113698	30.947832	10.999887	76.320236	8.4290028	7.9026761	88.215919	7.7454643	35.383869	92.349998	0.84080815	229.00893	294.00998	2.7290001	8.1488142	-150.28247	-840.57593	-75.406143	-9.6620598	9.6620598	-1.65036	69.888763	12.880588	-4.9446921	45.392555	0.044170253	-9.2363443	1.8032137	5.4522963	3.0489488	4.3159404	50.33725	6.8491821	-150.69154	-833.14966	-66.730888	-9.5627604	9.5627604	-1.67725	1.2941774	2673.7593	3.2887559	8.1597919	-138.22896	-822.61743	-88.272423	-9.7704096	9.7704096	-1.75563	417.95084	235.01112	182.93971	251.82162	166.1292	374.1377	290.87415	52.071407	83.263565	0.56229371	0.43770629	0.60251498	0.39748505	0.89517158	0.69595301	234.33856	1.1378053	0.01468975	2.9835413	1.6569616	0.36160901	217.26562
0	s1c2sc(c(C)c2c(C)c1C(=O)OCC)C(=O)OCC	187	12	0.5	1	6	3.1970742	8.3342361	823	32	8	36	58.814331	1.6337314	16	10	0.27027026	9	37	2	10	0.27027026	26	0	13.496696	9.4142132	8.0075502	4.1642137	0	312.41	20	0	14	0	0	0	0	4	0	2	21	14.861443	10.033015	9.5064373	4.9022474	0	0.48464775	5.3923173	102	2.0100548	1.5436367	-1.5436367	0.18347542	0.20236804	59.553833	46.96413	0	39.521236	0	29.416998	0	81.616325	0	6.1606631	0	0	27.133842	5.0075121	0.79159224	0.40598741	0.10881559	0.20840777	0.59401262	0.099592194	233.81619	119.91834	32.141354	61.558353	175.45619	29.416998	1.5420001	-1.5420001	1.5420001	-1.5420001	0.18352789	0.20233463	0.79159224	0.40598741	0.10881559	0.20840777	0.59401262	0.099592194	233.81619	119.91834	32.141354	61.558353	175.45619	29.416998	0.18352789	0.20233463	16.371881	6.8400002	3.1224489	14.703457	6.1063085	2.7753472	4.489192	44.316689	27.799313	8.3009701	2	0	0	0	14	27.133842	0	0	0	222.42747	34.424511	0	3.9330399	0	15.490929	21.999775	41.852516	56.812386	0	0	2.5729644	0	195.85944	8.1089001	69.724205	0	0	9.0879526	2.5729644	0	57.343445	195.85944	52.599998	0.82461953	295.37454	378.85349	3.7639999	2.4086487	-159.74373	-1009.463	-142.4417	-8.4462299	8.4462299	-0.89314997	31.113497	16.147728	-4.5541596	16.598942	0.001892034	1.5645677	-2.8565855	6.189384	0.26500225	-4.9678636	21.153101	1.6817698	-163.18503	-1002.3853	-141.91508	-9.3169203	9.3169203	-1.18952	0.52873904	4682.8857	3.8716342	0.92260557	-149.69527	-985.85547	-124.78762	-9.0060101	9.0060101	-1.31899	547.34808	399.96353	134.88908	490.62662	56.72147	616.74377	207.99898	265.07443	408.74478	0.73072976	0.24644114	0.89637041	0.10362961	1.1267853	0.38001224	317.01285	1.1152521	0.032792706	4.37924	1.6536326	0.79302591	280.125
0	O=C1CCC2(C)C(CCC3C4CCC5(OCCO5)C4(C)CCC32)C1	187.5	11	0.45454547	0.83333331	6	3.1136861	8.8888092	1160	52	0	56	68.218323	1.2181844	32	2	0.033333335	0	60	1	2	0.033333335	59	0	15.312321	14.087576	10.281424	9.0917006	0	332.48398	24	0	21	0	0	0	0	3	0	0	28	16.57914	14.164926	11.485547	9.2010899	0	0.46012789	5.8073549	148	1.4495926	1.524573	-1.524573	0.11522149	0.22680587	145.53474	46.96413	8.458519	1.1085443	0	0	0	52.207878	37.495354	0	0	0	13.566921	5.0075121	0.94014883	0.34889609	0.059851184	0.059851184	0.65110391	0	291.76917	108.27766	18.574432	18.574432	202.06595	0	1.524	-1.522	1.524	-1.522	0.11548556	0.22733246	0.94014883	0.34889609	0.059851184	0.059851184	0.65110391	0	291.76917	108.27766	18.574432	18.574432	202.06595	0	0.11548556	0.22733246	16.193878	5.2608695	2.0162666	15.577006	5.0516081	1.9336288	3.2787056	60.703377	39.772625	9.2781353	3	0	0	0	20	18.574432	0	0	0	255.153	8.458519	0	4.3413	0	5.6876111	45.861992	41.852516	17.643185	0	0	0	169.81564	66.652031	9.1368999	45.861992	0	17.643185	0	0	169.81564	47.540127	66.652031	35.529999	0.69277602	310.3436	479.92999	4.5120001	3.7264452	-177.48436	-1564.5165	-164.11305	-10.09156	10.09156	1.00062	90.886246	18.554201	-1.7932061	40.289661	0.19485958	-4.373858	0.44235101	10.335914	0.022541419	21.06926	42.082867	3.1224058	-178.03488	-1539.6514	-110.89877	-10.50578	10.50578	0.76371002	0.61897898	4132.3477	3.5254378	3.4550073	-167.57968	-1544.1859	-152.74992	-10.35935	10.35935	0.90872002	532.98712	438.76648	94.220642	491.19562	41.791515	668.68011	143.40382	344.54584	525.27631	0.82322156	0.17677845	0.92159003	0.078409992	1.2545897	0.2690568	353.78815	0.9765926	0.19237487	3.0115876	1.6817942	1.3208992	340.45312
0	[Si](OC(C)CC=1Oc2c3ccccc3c3OC4CC(=O)OC4c3c2C(=O)C=1)(C)(C)C(C)(C)C	187.5	14	0.5	1	7	3.6011291	9.8050833	3059	62	10	63	91.640709	1.4546144	30	11	0.1641791	11	67	3	11	0.1641791	53	0	20.982506	17.033016	14.421886	8.1276627	1	466.60498	33	0	26	0	0	0	0	6	0	0	37	23.706377	18.377951	15.459329	9.8433371	0	0.35823497	6.2094536	192	1.3319213	2.4152079	-2.4152079	0.1098876	0.14664094	121.42033	66.854912	27.860596	8.458519	0	14.708499	0	58.71682	105.26265	0	0	0	27.133842	12.259272	0.87778491	0.45941693	0.088988706	0.12221508	0.54058307	0.033226375	388.57382	203.37259	39.393112	54.101612	239.30286	14.708499	2.408	-2.4130001	2.408	-2.4130001	0.11004984	0.14670534	0.87778491	0.45941693	0.088988706	0.12221508	0.54058307	0.033226375	388.57382	203.37259	39.393112	54.101612	239.30286	14.708499	0.11004984	0.14670534	24.68371	8.8342428	4.3895745	21.268858	7.5750322	3.7505639	4.8821907	75.955788	56.856209	13.173773	3	0	0	0	22	31.881845	0	0	0	333.38589	56.053844	0	5.9436998	21.999775	32.275589	53.213684	0	30.233366	5.2434282	0	93.361847	44.20546	200.89792	12.73275	64.138603	21.999775	0	41.507381	5.1459289	125.95274	13.433075	209.25357	71.059998	0.74378258	442.67545	627.34058	4.309	5.4450135	-249.28682	-2129.4729	-215.77544	-8.67278	8.67278	-0.89927	71.93454	31.082476	-5.8337607	46.252316	0.079681128	0.25340521	-34.560726	27.719805	1.5621091	1.3609929	52.086075	5.4382677	-250.27641	-2114.3472	-245.03081	-8.6065197	8.6065197	-1.01703	0.56254548	12037.229	5.0791211	5.1697979	-233.27576	-2090.2993	-249.41879	-8.7178898	8.7178898	-0.94770998	744.38074	504.46313	239.9176	645.89899	98.481781	1214.7472	578.9212	264.54553	635.82605	0.67769504	0.32230496	0.86769974	0.13230027	1.6318897	0.77772188	496.48895	1.0327046	0.056139704	4.9794183	2.1065867	1.1798143	451.82812
0	O=C1Cc2c1c(C)c1c(CC1=O)c2C	187.5	6	0.33333334	0.5	4	2.3924949	7.3459907	264	23	6	24	31.800268	1.3250113	10	2	0.07692308	6	26	2	2	0.07692308	18	0	8.23071	7.4142137	4.8224621	4.4142137	0	186.20999	14	0	12	0	0	0	0	2	0	0	16	10.033015	8.0330153	6.6090608	5.4543605	0	0.64206427	5	84	1.8668153	0.78370702	-0.78370702	0.21437794	0.37219441	64.473564	0	0	16.917038	0	0	0	46.329514	0	0	0	0	27.133842	0	0.82477784	0.4744041	0.17522214	0.17522214	0.5255959	0	127.72012	73.463356	27.133842	27.133842	81.390602	0	0.78399998	-0.78399998	0.78399998	-0.78399998	0.21428572	0.37244898	0.82477784	0.4744041	0.17522214	0.17522214	0.5255959	0	127.72012	73.463356	27.133842	27.133842	81.390602	0	0.21428572	0.37244898	9.2421875	2.7692308	0.99000001	6.656281	1.9386904	0.6781162	0.92174774	29.39193	12.84807	5.2516003	2	0	0	0	10	27.133842	0	0	0	103.68513	16.917038	0	1.78098	0	11.375222	0	0	66.837883	37.736813	0	0	0	66.652031	5.1985002	47.724434	0	0	19.113449	0	37.736813	11.375222	66.652031	34.139999	0.74480867	154.85396	250.0105	1.76	3.808327	-100.22699	-538.06921	30.923321	-9.7939196	9.7939196	-0.79493999	52.939114	37.623489	-0.45860267	18.287092	0.000192092	-3.7156861	-4.9972935	2.8101425	0.17270701	-0.78450817	18.745695	3.4723542	-100.51946	-536.72089	-12.6697	-9.8094301	9.8094301	-0.92692	0.9120276	1245.7848	2.5865448	3.5973315	-93.703857	-527.29376	-0.18296	-9.8228397	9.8228397	-0.82740003	377.07669	248.82785	128.24884	311.31665	65.760033	195.08102	100.5471	120.57899	94.533936	0.6598866	0.34011343	0.82560569	0.17439431	0.51735109	0.26664892	204.02422	1.0008768	0.061134148	2.0849833	2.0001867	0.51551884	186.04688
0	O=C1C=2CC(O)C3C(C)(C)CCCC3(C)C=2C(=O)C(O)=C1C(C)C	187.5	9	0.44444445	0.80000001	5	2.909873	8.9317513	1095	53	0	52	67.378365	1.2957377	28	8	0.14814815	0	54	4	8	0.14814815	50	0	15.271401	13.560478	8.9630213	8.0729675	0	332.44	24	0	20	0	0	0	0	4	0	0	26	18.02458	14.02458	11.020397	8.7109957	0	0.43739632	5.7004399	138	2.0383115	1.7966771	-1.7966771	0.12103978	0.21770304	121.96159	9.1703148	8.458519	8.458519	29.106865	0	0	17.402626	102.4397	0	0	0	27.133842	15.535081	0.78868783	0.47844279	0.12561984	0.21131219	0.52155721	0.085692339	267.89127	162.51125	42.668922	71.775787	177.15581	29.106865	1.804	-1.794	1.804	-1.794	0.12028825	0.21794872	0.78868783	0.47844279	0.12561984	0.21131219	0.52155721	0.085692339	267.89127	162.51125	42.668922	71.775787	177.15581	29.106865	0.12028825	0.21794872	18.781065	6.0205517	2.6441207	16.203318	5.1590695	2.2547271	3.4830854	57.078205	32.525795	9.1439409	4	0	0	3	17	13.566921	0	0	0	229.77745	25.375559	40.700764	3.5000999	25.385227	11.375222	54.193081	25.385227	8.8215923	14.800153	0	0	75.473625	166.63008	9.1385603	47.724434	25.385227	34.206818	21.268803	0	75.473625	11.375222	166.63008	74.599998	0.70975029	339.66705	468.39005	2.951	2.3857975	-183.3654	-1508.2085	-140.39207	-9.9182997	9.9182997	-1.39375	80.892532	18.671719	2.7879829	52.931377	0.036667515	-6.4996696	1.6531814	9.8859224	0.16319947	-2.2863371	50.143394	2.3776131	-183.94571	-1483.9799	-120.79428	-9.93715	9.93715	-1.21201	0.69390363	4109.561	3.5159369	2.4869118	-172.45335	-1485.0096	-162.79782	-9.9601097	9.9601097	-1.33541	540.89465	388.41135	152.48329	440.47629	100.41834	700.69409	273.55502	235.92807	427.13907	0.71809059	0.28190941	0.81434768	0.18565232	1.2954354	0.50574547	353.30167	0.98871505	0.12950014	3.5048571	1.6157503	1.2612623	336.23438
0	OC1CCC2(C)C(CCC3c4ccc(C)c(C)c4CCC32)C1	187.5	11	0.45454547	0.83333331	6	3.0661509	8.6351748	941	45	6	52	56.977482	1.0957208	30	4	0.07272727	6	55	0	4	0.07272727	49	0	14.361063	13.913849	9.2748375	9.0166388	0	298.47	22	0	21	0	0	0	0	1	0	0	25	15.482763	14.482763	10.503856	9.9265051	0	0.47938794	5.643856	128	1.5760584	1.1787467	-1.1787467	0.17796552	0.33236712	110.90004	17.701086	0	0	10.324173	0	0	107.23871	43.257484	0	0	0	0	7.7675405	0.93912387	0.53253561	0.0261367	0.060876112	0.46746442	0.034739412	279.09732	158.26373	7.7675405	18.091713	138.92529	10.324173	1.1799999	-1.179	1.1799999	-1.179	0.1779661	0.33248517	0.93912387	0.53253561	0.0261367	0.060876112	0.46746442	0.034739412	279.09732	158.26373	7.7675405	18.091713	138.92529	10.324173	0.1779661	0.33248517	15.5232	5.5226827	2.3391812	13.881221	4.9108729	2.0715978	3.098587	57.765789	32.796211	9.0900621	1	0	0	1	21	0	0	0	0	254.42009	0	13.566921	4.9105101	25.385227	0	6.4686494	0	21.563892	18.868406	4.4107962	35.286369	113.21043	99.978043	9.1156797	0	25.385227	8.8215923	23.621746	0	167.3652	0	99.978043	20.23	0.645841	297.18903	462.1416	5.1560001	1.8682855	-148.50455	-1241.7996	-80.7267	-8.9254704	8.9254704	0.54100001	78.631348	10.397773	-0.8094191	52.939861	0.069812588	-0.81380445	0.47832134	10.537376	0.99219227	4.2082086	53.749279	1.352301	-148.87444	-1223.9961	-36.549252	-9.1459599	9.1459599	0.088229999	0.36263266	4237.8408	3.7680962	1.7874258	-140.77808	-1225.6403	-70.96804	-9.0453701	9.0453701	0.41828999	537.96442	392.60373	145.36072	490.70999	47.254463	463.2724	171.38029	247.243	291.89209	0.72979492	0.27020508	0.91216063	0.087839372	0.86115801	0.31857178	341.88828	0.91881096	0.074303098	3.5892303	1.671903	0.97837371	324.84375
0	O=C1OC(C)=CC(=O)C1	187.5	4	0.25	0.33333334	3	1.9591479	6.0257225	84	9	0	15	22.828922	1.5219281	6	1	0.06666667	0	15	3	1	0.06666667	12	0	5.009202	3.784457	2.6009536	1.7844571	1	126.111	9	0	6	0	0	0	0	3	0	0	9	6.8533711	4.1462646	4.1815405	2.2103434	0	0.7642045	4.1699252	42	2.3919127	0.85543901	-0.85543901	0.32071456	0.34142789	33.581833	21.425219	0	8.458519	0	14.708499	0	18.747677	0	0	0	0	29.637598	0	0.64960235	0.38231292	0.23417945	0.35039765	0.61768705	0.1162182	82.213249	48.385277	29.637598	44.346096	78.174072	14.708499	0.85699999	-0.85500002	0.85699999	-0.85500002	0.31971994	0.34152046	0.64960235	0.38231292	0.23417945	0.35039765	0.61768705	0.1162182	82.213249	48.385277	29.637598	44.346096	78.174072	14.708499	0.31971994	0.34152046	7.1111112	2.7222223	2	5.1231351	1.8692719	1.3099718	1.0640591	16.966759	10.391242	3.1159046	2	0	0	0	3	27.133842	0	0	0	61.02544	34.129295	0	0.40619999	0	13.433075	58.724319	0	0	5.2434282	0	17.643185	18.868406	33.326015	2.9473	58.724319	0	0	5.2434282	0	36.511589	13.433075	33.326015	43.369999	0.82054156	126.55935	153.6924	0.237	2.3940997	-78.560555	-314.2511	-99.523743	-10.34739	10.34739	-0.70902002	10.847676	11.406198	-4.519536	3.4000959	0.000247302	-2.3722067	-0.18191211	0.46579972	1.5936925	-4.2427526	7.9196315	2.154001	-78.854034	-313.59012	-106.28151	-10.26471	10.26471	-0.81421	0.40645814	532.41248	2.0546963	2.0767417	-73.03978	-307.40524	-109.05856	-10.31825	10.31825	-0.70183998	289.15372	181.05954	108.09419	186.18622	102.96751	155.16803	92.420532	72.965347	62.74749	0.62617052	0.37382948	0.64390045	0.35609955	0.53662813	0.31962422	138.06769	1.1195872	0.057067607	1.93099	1.2492399	0.46129087	112.64062
0	O=C(OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(=O)N)C	187.5	10	0.5	1	5	3.1257398	9.4048576	1904	37	0	51	83.198021	1.6313337	23	21	0.41999999	0	50	6	21	0.41999999	44	0	16.084589	11.016508	7.9624481	4.1969233	1	405.35599	28	0	16	0	0	0	1	11	0	0	27	22.016144	11.48061	12.84402	4.6283331	0	0.36172086	5.7548876	126	5.9796481	3.496799	-3.496799	0.074304096	0.10512766	157.71918	40.54361	14.714787	22.142954	0	86.492027	0	0	0	0	0	0	83.905281	16.666143	0.55691487	0.23821706	0.23821706	0.44308516	0.76178294	0.20486809	235.12053	100.57143	100.57143	187.06345	321.61255	86.492027	3.4920001	-3.4960001	3.4920001	-3.4960001	0.074455902	0.10526316	0.55691487	0.23821706	0.23821706	0.44308516	0.76178294	0.20486809	235.12053	100.57143	100.57143	187.06345	321.61255	86.492027	0.074455902	0.10526316	28	14.083333	12.344777	22.823111	11.387444	9.9246511	9.282033	53.41824	39.81176	9.2708054	6	0	0	1	10	81.401527	0	0	17.742489	202.9348	99.010811	0	-1.2384	32.897186	43.986103	224.04733	20.926258	0	0	0	0	0	166.63008	8.8043404	198.17274	0	0	25.874598	32.897186	0	64.912361	166.63008	174.59	0.84481877	422.18399	479.81415	-1.97304	6.994288	-264.44766	-2089.9119	-456.81897	-10.94766	10.94766	0.48256001	55.406689	27.876966	-9.931447	17.921097	0.086137138	-4.7487164	0.61114502	4.3236198	0.6231491	4.5877237	27.852545	6.9550982	-265.51147	-2040.2968	-416.04062	-10.9511	10.9511	0.35679999	1.2482263	5008.8042	3.5151894	6.9916787	-244.75389	-2050.7742	-451.74338	-10.04261	10.04261	0.43081999	614.31714	424.28326	190.03387	390.3385	223.97864	1481.5972	664.3584	234.2494	817.23877	0.69065839	0.30934164	0.63540226	0.36459774	2.4117789	1.0814583	425.45078	1.1425016	0.47727004	2.5494092	2.2263939	1.7612524	354.79688
0	O=C(N)[nH0]1c2ccccc2c(C)c1C	187.5	6	0.5	1	3	2.3684244	7.3542361	266	23	9	26	39.138134	1.5053129	12	4	0.14814815	10	27	1	4	0.14814815	16	0	8.2422132	6.809401	4.4909701	3.3273504	0	188.23	14	0	11	0	0	0	2	1	0	0	15	10.292529	7.7151785	6.6258979	4.4711971	0	0.61744827	4.9068904	74	2.1970358	1.1575305	-1.1575305	0.28063163	0.3034972	34.500408	23.761095	0	17.238026	0	0	17.440542	51.958797	36.764713	0	0	13.566921	0	6.6511192	0.81346208	0.53963083	0.100148	0.18653795	0.46036914	0.086389944	164.22304	108.94155	20.21804	37.658585	92.940071	17.440542	1.158	-1.1569999	1.158	-1.1569999	0.28065631	0.30337077	0.81346208	0.53963083	0.100148	0.18653795	0.46036914	0.086389944	164.22304	108.94155	20.21804	37.658585	92.940071	17.440542	0.28065631	0.30337077	10.515555	3.8677685	1.648283	7.3285823	2.6123157	1.0866603	1.3674693	30.363516	15.396484	5.558835	1	0	0	1	8	13.566921	0	0	17.742489	126.46796	30.839645	0	2.1849401	32.897186	6.7290487	0	0	5.9423227	0	0	75.289841	0	90.514244	5.6393399	23.862217	1.8990928	0	5.9423227	37.614288	70.572739	4.8299561	66.652031	48.02	0.7103793	201.88162	264.97113	1.947	2.4520915	-100.03992	-571.08459	15.53977	-8.4335899	8.4335899	-0.051109999	34.385231	5.6399407	-5.811553	17.455515	0.19360311	-3.1327486	-0.13405427	3.5783718	0.33810034	7.6518555	23.267067	3.0293269	-100.28085	-568.87628	-3.31477	-8.5258503	8.5258503	-0.13298	0.47619718	1234.5635	2.5610161	2.4498498	-91.34156	-555.91589	-9.1309795	-8.4997301	8.4997301	-0.19446	384.25723	242.32077	141.93646	337.6532	46.604031	280.60745	164.22049	100.38431	116.38696	0.63062125	0.36937878	0.87871659	0.12128342	0.73025942	0.42737123	214.71878	0.96784121	0.049170092	2.2160602	2.0384202	0.49139649	194.48438
0	O=C1N(N=C(C)C1=NNc1ccc(cc1)C(=O)O)CN1CCOCC1	187.5	15	0.46666667	0.875	8	3.6548777	8.9564571	1724	36	6	44	75.89473	1.7248802	19	7	0.15217391	6	46	4	8	0.17391305	36	0	13.805748	9.8449354	7.8899107	4.0713673	0	345.35898	25	0	16	0	0	0	5	4	0	0	27	17.81119	10.828063	12.041714	5.2103434	0	0.42433795	5.7548876	128	1.4173378	2.455703	-2.455703	0.12091725	0.15361832	65.150444	96.939331	0	15.318564	10.324173	27.65803	0	67.767296	0	0	22.717434	0	27.133842	10.271297	0.7803914	0.37255219	0.1089638	0.21960863	0.62744784	0.11064483	267.89307	127.88986	37.40514	75.387344	215.39055	37.982204	2.454	-2.4530001	2.454	-2.4530001	0.1210269	0.15368935	0.7803914	0.37255219	0.1089638	0.21960863	0.62744784	0.11064483	267.89307	127.88986	37.40514	75.387344	215.39055	37.982204	0.1210269	0.15368935	19.753086	9.2739229	5.2584882	15.311313	7.106885	3.9953032	4.3526297	49.537067	29.222933	8.9201317	7	0	0	3	11	34.912758	0	0	9.4210396	204.35745	47.756683	27.133842	0.66049999	0	42.532078	34.862103	122.12765	27.047791	33.326015	0	70.572739	0	36.082764	9.1673002	58.724319	39.452122	25.385227	3.185575	20.644976	70.572739	115.26017	33.326015	106.83	0.79159319	343.2804	436.28342	0.77100003	6.6353788	-200.48085	-1355.1707	-19.920179	-9.0987902	9.0987902	-1.22567	85.215256	35.563473	6.0550923	42.972095	0.037262876	-9.7011557	-0.42512321	4.0071783	0.83625054	3.0603695	36.917004	6.0087976	-201.10187	-1351.3087	-61.63113	-9.3547096	9.3547096	-1.24607	0.97893614	8437.5518	4.9427977	6.3206177	-180.92493	-1322.3276	-55.449959	-9.1402798	9.1402798	-1.36822	608.11926	401.73102	206.38826	450.46448	157.65482	985.8479	506.27042	195.34276	479.57751	0.66061223	0.3393878	0.74075019	0.25924981	1.6211424	0.83251828	356.65875	1.0785623	0.049346201	4.725132	1.5799744	1.049641	320.20312
0	Clc1ccc(Cl)c(NN=C(C#N)c2scc([nH0]2)c2ccc(C)cc2)c1	187.5	14	0.5	1	7	3.5844877	8.971611	1675	36	17	37	64.671577	1.7478803	12	6	0.15384616	17	39	1	7	0.17948718	20	1	15.452974	10.118802	8.9194832	5.0980763	0	387.29401	25	0	18	2	0	0	4	0	0	1	27	17.81119	11.982763	12.062881	7.159833	0	0.42433795	5.7548876	128	1.4544761	1.475938	-1.475938	0.12279179	0.17395908	17.315905	60.717548	20.299505	35.079182	0	0	0	57.720928	124.62302	0	31.038883	0	5.6825762	0	0.9838782	0.62150174	0.01612181	0.01612181	0.37849829	0	346.79498	219.0654	5.6825762	5.6825762	133.41214	0	1.475	-1.474	1.475	-1.474	0.12271187	0.17435549	0.9838782	0.62150174	0.01612181	0.01612181	0.37849829	0	346.79498	219.0654	5.6825762	5.6825762	133.41214	0	0.12271187	0.17435549	19.753086	9.2739229	5.2584882	16.024714	7.4537854	4.1970215	4.777791	51.341515	18.878485	10.442924	3	0	0	1	17	32.846104	0	0	9.4210396	270.53305	28.774267	0	5.8177042	0	37.430504	0	47.661102	4.115149	16.663008	0	152.26184	0	145.65775	10.52017	0	64.507896	0	20.716896	33.588512	139.3183	2.7567475	142.90099	61.07	0.84140265	352.47754	460.29565	5.3039999	2.8639228	-183.69244	-1181.8655	153.01419	-8.5919704	8.5919704	-1.17307	67.23027	13.045484	1.1480577	45.924397	0.000403209	-4.1470923	0.64707214	3.8884494	0.57595688	3.7244699	44.776337	2.4853866	-183.61102	-1178.1113	131.67719	-8.90872	8.90872	-1.37693	0.6146698	9517.2275	4.9571819	2.3517654	-164.01537	-1148.2256	150.26512	-8.8619699	8.8619699	-1.5263799	634.48981	284.2113	350.27853	630.05273	4.4370804	419.21167	516.31055	66.06723	97.098885	0.44793674	0.55206329	0.99300683	0.006993147	0.6607067	0.81374127	375.94043	1.1100729	0.001648646	5.240962	1.6034356	0.2128015	348.89062
0	Clc1c2OC(Oc2c(Cl)c(Cl)c1Cl)c1cc(C)c(C)cc1C	187.5	10	0.5	1	5	3.0996554	8.6372213	988	41	12	34	55.954185	1.6457114	12	4	0.11111111	12	36	0	4	0.11111111	24	0	15.084121	9.7320509	8.0908155	4.9433756	0	378.082	22	0	16	4	0	0	0	2	0	0	24	16.179279	10.765066	10.307438	6.3650441	0	0.46637034	5.5849624	122	1.7431772	1.292487	-1.292487	0.15264283	0.2371055	40.597015	30.875143	16.917038	11.154908	0	0	0	62.868652	142.8376	0	0	0	0	5.0075121	0.98386014	0.67915684	0.016139841	0.016139841	0.32084313	0	305.25037	210.71376	5.0075121	5.0075121	99.544106	0	1.294	-1.288	1.294	-1.288	0.15224111	0.23757765	0.98386014	0.67915684	0.016139841	0.016139841	0.32084313	0	305.25037	210.71376	5.0075121	5.0075121	99.544106	0	0.15224111	0.23757765	16.84375	6.1358657	2.8106508	17.476007	6.3776708	2.9252255	5.0661922	46.485516	18.630484	9.0623922	0	0	0	0	18	0	0	0	0	279.79178	21.924551	0	6.8961601	21.999775	0	0	0	12.7423	0	0	49.288795	8.5265026	267.05948	9.2602997	0	21.999775	0	31.755659	14.002426	35.286369	0	256.57263	18.459999	0.91587198	310.25787	412.81097	6.7719998	2.657095	-188.56891	-1169.4952	-42.397419	-9.3053799	9.3053799	-0.70358002	59.677174	7.2000875	1.5968902	44.205452	0.016683355	-1.3882176	0.95182002	5.5416994	0.29696739	1.7614335	42.608562	3.2128899	-185.47733	-1158.1978	-51.995781	-9.5824699	9.5824699	-1.22892	0.23362826	5619.8071	3.8553846	1.9252743	-170.60555	-1147.296	-54.71294	-9.06991	9.06991	-0.57117999	564.04297	214.82375	349.21918	549.56201	14.4809	277.98193	449.79431	134.39545	171.81239	0.38086417	0.61913586	0.97432661	0.025673399	0.49283823	0.79744697	339.55923	1.209439	0.10357983	3.2924368	1.8183265	1.0596319	312.60938
0	Clc1[nH0]c([nH0]c(CC)c1C)NC(=O)N[S+2]([O-])([O-])c1sccc1	187.5	11	0.45454547	0.83333331	6	3.3195302	8.6139288	1124	32	11	35	73.644753	2.1041358	13	8	0.22222222	11	36	1	8	0.22222222	24	0	14.141713	7.4391575	8.9757242	3.0160019	0	360.84601	22	0	12	1	0	0	4	3	0	2	23	16.328062	8.2925291	10.330536	3.7676203	0	0.4530769	5.523562	112	1.8485831	1.9767412	-1.9767412	0.15223959	0.21322912	82.659904	41.842117	0	8.6190128	17.440542	25.92128	10.105608	36.357082	60.58453	16.760487	0	0	0	25.068964	0.75861657	0.42651606	0.077050038	0.24138342	0.57348394	0.16433339	246.82314	138.77106	25.068964	78.536392	186.58847	53.46743	1.975	-1.976	1.975	-1.976	0.15240507	0.21305668	0.75861657	0.42651606	0.077050038	0.24138342	0.57348394	0.16433339	246.82314	138.77106	25.068964	78.536392	186.58847	53.46743	0.15240507	0.21305668	18.340265	7.7134986	4.75	17.391748	7.2952981	4.4838929	5.7671809	44.57431	28.305691	8.7669449	5	0	0	2	10	56.948597	0	0	13.757783	181.73871	58.938034	0	2.59899	16.404997	104.58345	6.6407428	0	5.9423227	18.868406	0	54.17416	0	162.83968	8.5156202	72.033905	33.57106	16.404997	5.9423227	22.981623	69.970787	4.8299561	143.7191	101.05	0.92241633	325.35953	391.19644	1.932	9.1432343	-184.96124	-1155.729	-25.866659	-9.4586096	9.4586096	-1.14039	18.883406	9.3135195	-12.565928	8.6552944	0.026019696	-51.780762	0.088572577	1.7311049	7.475915	-0.93110561	21.221222	9.4270039	-187.27765	-1152.2439	85.959267	-9.7255898	9.7255898	-2.08622	5.681962	6916.9985	4.3782234	7.5189786	-166.52945	-1114.2739	-53.283058	-9.1757698	9.1757698	-1.33092	581.1496	382.51535	198.63423	485.39612	95.753441	755.46777	392.50125	183.8811	362.96655	0.65820462	0.34179536	0.8352344	0.16476557	1.2999542	0.67538762	341.00677	1.2360386	0.027289936	4.6147876	1.6313587	0.76234746	291.9375
0	O=C1OC(=O)C2Cc3ccccc3CC12	187.8	7	0.42857143	0.75	4	2.5796857	7.5296817	329	24	6	25	35.102688	1.4041075	10	0	0	6	27	2	0	0	19	0	8.1030598	6.878315	5.0781336	4.2616372	1	202.209	15	0	12	0	0	0	0	3	0	0	17	10.413849	7.7067423	7.2540202	5.2828231	0	0.61261392	5.0874629	84	1.7653687	1.1281099	-1.1281099	0.24243882	0.23416123	25.592316	17.061544	0	0	0	29.416998	0	21.819706	49.019615	0	0	2.503756	27.133842	0	0.6577493	0.5823136	0.17176458	0.3422507	0.4176864	0.17048611	113.49318	100.47692	29.637598	59.054596	72.070862	29.416998	1.126	-1.126	1.126	-1.126	0.24245116	0.23445825	0.6577493	0.5823136	0.17176458	0.3422507	0.4176864	0.17048611	113.49318	100.47692	29.637598	59.054596	72.070862	29.416998	0.24245116	0.23445825	10.173011	3.7855999	1.6457143	7.5058169	2.7264128	1.1619095	1.3642637	30.19393	14.76407	5.4538879	2	0	0	0	10	27.133842	0	0	0	103.68513	31.920755	0	1.10094	0	15.490929	58.724319	0	15.192742	37.736813	0	70.572739	0	0	5.1929002	58.724319	0	8.8215923	6.37115	0	108.30955	15.490929	0	43.369999	0.77572227	172.54778	260.67191	1.23	5.480021	-114.27298	-629.3299	-89.611488	-9.8285303	9.8285303	-0.10711	29.292667	6.8266025	-3.6349099	20.438829	0.24959089	-4.0471148	0.034875896	2.8043838	0.072827086	-1.061615	24.07374	5.3390632	-114.56435	-625.21973	-91.826103	-9.78438	9.78438	-0.36686	0.77658427	1592.127	2.8060062	4.9332228	-106.54566	-617.26324	-97.381119	-9.8731499	9.8731499	-0.18080001	374.03094	207.04932	166.98161	252.16716	121.86377	233.13753	188.0213	40.067699	45.11623	0.55356199	0.44643798	0.67418796	0.32581201	0.6233108	0.50268918	208.41068	1.062772	0.055462439	2.3831654	1.524542	0.56124651	190.26562
0	[Cl-].[N+]C1Cc2ccccc21	188	5	1	0	0	2.0374763	6.0111661	82	9	6	20	29.21928	1.4609641	10	1	0.050000001	6	20	0	1	0.050000001	14	0	6.4348583	4.5938582	3.2860754	2.8778272	0	155.62799	10	0	8	1	0	0	1	0	0	0	10	6.2675848	5.2675848	4.3770099	3.7996597	0	0.72192812	4.321928	48	0.0000000233	1.6203976	-1.6203976	0.213175	0.61713248	19.440624	17.061544	7.4113464	0	0	0	25.857038	2.2085397	49.019615	0	0	0	0	42.27412	0.58271587	0.57267505	0.25891703	0.4172841	0.42732495	0.15836707	95.14167	93.502274	42.27412	68.131157	69.770554	25.857038	1.6210001	-1.6210001	1.6210001	-1.6210001	0.21283159	0.61690313	0.58271587	0.57267505	0.25891703	0.4172841	0.42732495	0.15836707	95.14167	93.502274	42.27412	68.131157	69.770554	25.857038	0.21283159	0.61690313	8.1000004	2.9387755	1.2409972	7.2831273	2.6080396	1.0895774	1.8994684	24.027929	9.6120701	4.5062823	0	1	1	0	8	0	41.168686	17.742489	17.742489	90.159103	0	0	-2.37483	85.398682	0	0	0	6.37115	18.868406	0	70.572739	3.9819686	0	3.5886099	52.501492	0	32.897186	10.353119	0	89.441139	0	0	27.639999	0.75100476	163.27283	207.22638	2.118	127.90679	-75.289909	-311.59924	158.34312	-3.43046	3.43046	-3.43045	31.517868	6.8474622	6.1415215	21.496601	0.0000758	-135.6142	-0.64440632	1.685977	0.1085636	2.1321583	15.35508	3.1317475	-74.830185	-333.03497	26.64827	-9.43612	9.43612	0.03043	27.46607	19445.646	11.178083	106.44739	-68.316368	-302.3428	138.3167	-4.3625998	4.3625998	-3.7721601	441.43097	233.51971	207.91127	243.14665	198.28433	378.53546	337.02417	25.608437	41.511276	0.52900618	0.47099385	0.55081463	0.44918534	0.85751897	0.76348102	197.22224	1.1637098	0.011783935	5.9064236	1.9309844	0.64116496	133.73438
0	O=C1C(CC=Cc2ccccc2)(C2CCC1(C)C2(C)C)C1(CC=Cc2ccccc2)C(=O)C2(C)CCC1C2(C)C	188	15	0.46666667	0.875	8	3.5096726	10.411755	4528	87	12	86	97.153671	1.1296939	46	13	0.14285715	12	91	4	15	0.16483517	75	0	25.296741	24.480246	15.42554	15.017291	0	534.784	40	0	38	0	0	0	0	2	0	0	45	28.606237	26.606237	18.894302	17.739601	0	0.31237534	6.4918532	238	1.4056934	2.1492345	-2.1492345	0.06854213	0.13780148	136.49236	59.715405	16.917038	0	0	0	0	56.624958	284.05472	0	0	0	27.133842	0	0.95329309	0.63313699	0.046706922	0.046706922	0.36686304	0	553.8045	367.81351	27.133842	27.133842	213.1248	0	2.154	-2.148	2.154	-2.148	0.068245128	0.1378026	0.95329309	0.63313699	0.046706922	0.046706922	0.36686304	0	553.8045	367.81351	27.133842	27.133842	213.1248	0	0.068245128	0.1378026	30.044445	10.284149	3.9029877	24.311306	8.2741575	3.1276414	5.0288897	99.156479	52.203522	16.297581	2	0	0	0	36	27.133842	0	0	0	501.45474	16.917038	0	9.2166004	0	11.375222	47.724434	0	15.192742	0	0	211.71822	148.4968	199.95609	16.429001	47.724434	0	8.8215923	6.37115	0	324.92865	46.661591	199.95609	34.139999	0.65700507	580.93829	813.97235	7.9499998	3.6866834	-266.06491	-3160.2488	57.77335	-8.9373302	8.9373302	0.14139999	457.44418	236.10123	1.2450315	125.04345	0.83394277	-3.3196704	2.1691256	61.004093	0.21036269	32.700336	123.71682	4.5069685	-266.42899	-3075.0278	210.39008	-6.7488098	6.7488098	-2.701	0.82777202	9390.6074	4.1904206	4.0545187	-251.33128	-3120.8762	37.60574	-9.0254097	9.0254097	-0.023940001	765.97931	511.89352	254.08578	752.92291	13.056387	1102.6187	545.77625	257.80774	556.84235	0.66828638	0.33171365	0.98295462	0.017045353	1.4394888	0.7125209	570.90192	0.93552482	0.42473558	2.9961936	2.7265284	1.9526715	571.64062
0	BrC1=C(O)C2CCC(C)(C1=O)C2(C)C	188	5	0.40000001	0.66666669	3	2.0775774	7.3852582	239	31	0	29	42.224342	1.4560118	15	4	0.13333334	0	30	2	4	0.13333334	28	0	10.310987	7.4915638	5.7488632	4.3391519	0	259.14301	14	1	11	0	0	0	0	2	0	0	15	10.723615	7.7236147	6.3212028	4.5891519	0	0.61744827	4.9068904	82	2.4519341	0.96242714	-0.96242714	0.2254068	0.37676087	59.715405	10.710728	0	8.458519	10.324173	0	0	61.027477	56.243034	0	0	0	13.566921	7.7675405	0.86103284	0.6084134	0.09364868	0.13896716	0.39158657	0.045318469	196.15517	138.60497	21.334461	31.658634	89.208824	10.324173	0.96600002	-0.96200001	0.96600002	-0.96200001	0.22463769	0.37733889	0.86103284	0.6084134	0.09364868	0.13896716	0.39158657	0.045318469	196.15517	138.60497	21.334461	31.658634	89.208824	10.324173	0.22463769	0.37733889	10.515555	2.7692308	1.0414201	11.043923	2.9198871	1.1013908	2.3033576	34.015896	18.646105	5.7896686	2	0	0	2	10	0	0	0	0	167.92793	16.917038	27.133842	3.1761	0	5.6876111	23.862217	25.385227	4.4107962	8.2985325	0	0	37.736813	145.93214	5.8200798	23.862217	0	29.796022	8.2985325	0	37.736813	5.6876111	145.93214	37.299999	0.90101671	227.8138	287.61176	2.7620001	5.5119953	-112.957	-668.12122	30.10585	-6.4265699	6.4265699	-2.27089	232.52888	125.4255	1.8969526	67.938675	0.12627916	-3.2432914	0.55582249	30.000908	0.047878303	8.4816999	66.041725	5.0209422	-113.04613	-651.35034	30.80164	-6.6511402	6.6511402	-2.9974799	0.81656361	1604.1532	2.4880161	4.9778724	-107.16953	-653.00647	27.39883	-6.3794098	6.3794098	-2.46415	388.14597	202.84294	185.30304	318.49692	69.649048	195.94627	178.26152	17.539902	17.684757	0.52259445	0.47740555	0.82055962	0.17944035	0.50482625	0.45926413	224.60201	1.2187796	0.58172703	1.6607511	1.5443141	1.266672	212.625
0	BrC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc(N(C)C)cc1	188	14	0.5	1	7	3.5910823	8.5684242	1270	31	12	37	65.54306	1.7714339	15	7	0.18421052	12	38	2	8	0.21052632	24	0	13.740901	9.1188021	7.2787175	3.8927345	0	363.215	22	1	15	0	0	0	4	2	0	0	23	16.11252	10.543606	10.469234	5.5993195	0	0.4530769	5.523562	108	1.6389109	1.4680701	-1.4680701	0.18474831	0.19088268	65.709763	38.151123	6.7432194	8.6190128	0	6.6995511	0	139.12184	24.509808	0	13.296394	0	33.931049	0	0.87935632	0.62610006	0.10075085	0.12064371	0.37389991	0.019892856	296.15115	210.8591	33.931049	40.6306	125.92267	6.6995511	1.466	-1.4680001	1.466	-1.4680001	0.18485676	0.1907357	0.87935632	0.62610006	0.10075085	0.12064371	0.37389991	0.019892856	296.15115	210.8591	33.931049	40.6306	125.92267	6.6995511	0.18485676	0.1907357	18.340265	8.7408953	5.5514975	14.913397	7.0329928	4.4326639	4.7675366	45.455894	21.584105	8.7930069	1	0	0	1	13	9.4210396	0	0	9.4210396	244.1283	60.772923	0	3.8294001	3.1243138	27.600122	0	50.935009	3.185575	82.457382	0	141.14548	0	54.224335	9.2952099	7.0856161	16.663008	54.059322	3.185575	26.158472	141.14548	2.626277	111.74847	73.449997	0.87977296	336.78177	412.8508	4.6370001	8.1961689	-171.00636	-1054.0822	110.41904	-8.2188501	8.2188501	-1.07265	85.280083	18.631182	-2.0335822	53.728607	0.001722351	-5.6202526	1.7951167	4.4727821	0.42144561	6.650672	55.762192	8.5812931	-171.06129	-1050.3684	114.84733	-8.7108297	8.7108297	-1.12441	1.1834095	7456.3662	4.5308714	7.6803837	-155.83061	-1028.8579	84.187424	-8.6294899	8.6294899	-1.19252	571.11322	278.65497	292.45822	486.21738	84.895821	408.50821	429.32867	13.80324	20.820467	0.48791549	0.51208448	0.85135025	0.14864972	0.71528411	0.75174004	334.16479	1.1810069	0.004663144	4.6375422	1.7308532	0.31668487	307.54688
0	O=C(O)C1(C)CCC(O)(CC(O)c2ccccc2)C1(C)C	188	10	0.5	1	5	3.0718231	8.5010338	877	40	6	45	59.607422	1.3246094	24	10	0.2173913	6	46	1	10	0.2173913	39	0	12.835311	11.085422	7.3278036	6.4182673	0	292.375	21	0	17	0	0	0	0	4	0	0	22	15.888906	11.888906	9.6394644	7.4074135	0	0.46827638	5.4594316	114	2.1152501	1.9063898	-1.9063898	0.13961141	0.20348136	72.682106	30.497244	0	0	30.972517	14.708499	0	38.358845	98.769875	0	0	0	13.566921	23.30262	0.7443136	0.53893018	0.11419717	0.2556864	0.46106982	0.14148922	240.30806	173.99826	36.869541	82.55056	148.86037	45.681019	1.908	-1.905	1.908	-1.905	0.139413	0.20367454	0.7443136	0.53893018	0.11419717	0.2556864	0.46106982	0.14148922	240.30806	173.99826	36.869541	82.55056	148.86037	45.681019	0.139413	0.20367454	17.355371	5.8938775	2.8125	14.732832	4.9597645	2.3509283	3.4795895	49.131031	27.194967	8.0494537	4	0	0	4	16	0	0	0	0	225.36037	14.708499	54.267685	2.8476	50.770454	7.7454643	23.862217	25.385227	3.185575	0	0	88.215919	63.073864	99.978043	7.9837399	23.862217	50.770454	25.385227	9.6542244	0	144.82114	7.7454643	99.978043	77.760002	0.71234477	322.85861	410.44028	2.977	6.2664995	-164.35699	-1217.6532	-181.2627	-9.8684301	9.8684301	0.050919998	84.649872	10.946645	-2.6369834	44.242016	0.00897597	-2.1459751	0.58472401	9.3083315	3.2450986	19.559183	46.878998	5.2106252	-164.86604	-1194.4205	-130.17378	-9.6289501	9.6289501	-0.056340002	1.0511346	3683.2476	3.5493217	6.6187034	-154.3842	-1198.3251	-175.84541	-10.06587	10.06587	-0.16548	506.34726	309.0155	197.33176	391.76212	114.58513	589.60156	375.91702	111.68373	213.68456	0.61028373	0.38971627	0.7737025	0.22629751	1.1644213	0.74240947	317.54706	0.99574286	0.20108548	3.0696733	1.4192945	1.3765199	293.625
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccccc1)c1ccccc1	188	11	0.45454547	0.83333331	6	3.2401121	9.371789	1858	47	23	43	68.61853	1.5957798	15	5	0.10869565	23	46	1	5	0.10869565	22	0	15.465205	12.160254	10.021225	6.9820509	0	389.431	28	0	22	0	0	0	1	4	0	1	31	19.562267	14.648053	13.587354	10.116157	0	0.39893496	5.9541965	150	1.5715863	2.4321189	-2.4321189	0.13866168	0.19169191	28.926888	63.980789	0	0	8.458519	19.342672	4.1846013	0	176.71181	0	0	0	13.566921	37.918884	0.76359755	0.64628541	0.14581451	0.23640245	0.35371459	0.090587936	269.61948	228.19762	51.485802	83.471596	124.89347	31.985792	2.431	-2.4330001	2.431	-2.4330001	0.13862608	0.19153309	0.76359755	0.64628541	0.14581451	0.23640245	0.35371459	0.090587936	269.61948	228.19762	51.485802	83.471596	124.89347	31.985792	0.13862608	0.19153309	21.240376	9.4276857	4.54179	15.225927	6.6681175	3.1818008	3.6260095	55.929893	25.748104	10.911537	4	0	0	0	19	56.468704	0	0	0	249.9137	36.03175	0	4.4053998	0	73.455894	6.8792672	0	29.804539	12.835588	0	273.28217	0	0	10.37073	81.768028	19.596598	3.1014678	5.9423227	8.6343956	264.64777	5.6876111	6.8792672	77.239998	0.7851606	353.09109	495.98895	4.3979998	3.5198786	-203.83058	-1555.314	46.209648	-9.94841	9.94841	-0.96916997	64.227158	10.40967	-4.3732295	44.694897	0.087968908	-12.978915	-0.72765398	4.5568223	0.52206069	5.2054543	49.068127	4.8484802	-205.48668	-1534.6914	139.31728	-9.6823902	9.6823902	-1.4076	1.6322821	5720.0615	3.832526	3.7661378	-188.85216	-1514.5472	36.385731	-9.9527702	9.9527702	-1.0617599	618.07703	313.10657	304.97046	537.61176	80.46524	761.16205	741.9931	8.1361084	19.168938	0.50658178	0.49341822	0.86981356	0.13018644	1.2315004	1.2004865	380.94681	1.1161979	0.077466741	3.4756002	2.6710875	0.96735853	348.89062
0	O=C(OC)c1cc(OCc2cc(cc(c2)COc2cc(cc(c2)C(=O)OC)C(=O)OC)COc2cc(cc(c2)C(=O)OC)C(=O)OC)cc(c1)C(=O)OC	188	18	0.44444445	0.80000001	10	4.1052241	11.266308	13107	87	24	90	133.41544	1.4823937	36	27	0.29032257	24	93	6	27	0.29032257	63	0	30.173248	24.049524	15.866241	9.488863	0	744.70197	54	0	39	0	0	0	0	15	0	0	57	39.362869	26.998907	25.903681	13.022704	0	0.23812568	6.83289	270	1.4366645	4.8994079	-4.8994079	0.059937142	0.069409788	163.23718	223.78334	0	0	0	88.250992	0	116.91975	36.764713	0	0	0	81.401527	22.533806	0.73776966	0.3515116	0.14181548	0.26223034	0.6484884	0.12041485	540.70496	257.61978	103.93533	192.18633	475.27151	88.250992	4.902	-4.902	4.902	-4.902	0.05997552	0.069359444	0.73776966	0.3515116	0.14181548	0.26223034	0.6484884	0.12041485	540.70496	257.61978	103.93533	192.18633	475.27151	88.250992	0.05997552	0.069359444	46.686981	23.555555	14.070401	34.920765	17.516533	10.421134	11.327607	104.67455	62.34745	19.224987	6	0	0	0	30	81.401527	0	0	0	489.7048	136.16035	0	5.9424	32.999664	46.472786	65.999329	0	171.84348	212.30321	0	211.71822	0	78.509064	18.7416	209.17262	32.999664	0	44.400459	0	274.49698	46.472786	212.30321	185.49001	0.78950256	732.8913	943.2547	7.2280002	1.9104714	-446.39145	-4094.1707	-493.40948	-9.7479897	9.7479897	-0.97854	174.98924	40.283203	-7.7864208	117.97096	0.053415023	-4.5883546	3.8334785	7.1836352	0.64259332	5.6645489	125.75738	0							0.36100057	37378.977	7.0847158	1.7977678	-415.37244	-4044.4014	-482.42847	-9.7875996	9.7875996	-1.00037	1240.3485	898.04968	342.29883	988.4444	251.9041	4402.2397	1677.9487	555.75085	2724.2908	0.72403014	0.27596986	0.79690862	0.2030914	3.5491958	1.3528043	756.82013	1.0923388	0.40008363	4.7713828	4.5536575	3.018003	681.75
0	O=C(C=Cc1ccc(OC)cc1)c1ccc(O)cc1	188	13	0.46153846	0.85714287	7	3.4003184	8.14746	830	25	12	33	44.40715	1.3456712	14	6	0.17647059	12	34	2	7	0.20588236	20	0	10.537213	9.2735023	5.8435216	4.8034182	1	254.28499	19	0	16	0	0	0	0	3	0	0	20	13.664926	10.957819	9.1858721	6.9158163	0	0.5023343	5.321928	92	1.6319866	1.4106648	-1.4106648	0.15405026	0.25507981	27.206198	72.367058	0	8.458519	10.324173	0	0	87.992867	36.764713	0	0	0	13.566921	10.271297	0.87202787	0.55663919	0.089297853	0.12797216	0.44336084	0.038674302	232.78935	148.59579	23.838217	34.162392	118.35595	10.324173	1.41	-1.411	1.41	-1.411	0.15390071	0.25513819	0.87202787	0.55663919	0.089297853	0.12797216	0.44336084	0.038674302	232.78935	148.59579	23.838217	34.162392	118.35595	10.324173	0.15390071	0.25513819	15.39	7.6952662	4.7950053	10.64176	5.201273	3.1835086	2.9131947	39.9011	18.178898	7.4622798	2	0	0	1	13	13.566921	0	0	0	198.16046	27.879314	13.566921	3.2969	36.385113	5.6876111	0	0	30.233366	35.383869	0	158.78867	17.643185	10.486856	7.4465299	23.862217	36.385113	0	16.858006	0	158.78867	23.330795	35.383869	46.529999	0.71424103	266.95175	356.02127	3.7130001	3.3104038	-138.79877	-822.71527	-44.684952	-8.7926102	8.7926102	-0.42668	66.714066	13.250293	-0.44939551	41.149471	0.10385056	-4.8680649	1.0093353	2.9344163	0.25207707	8.2667036	41.598866	3.1068249	-139.13553	-816.76648	-53.084572	-8.7201204	8.7201204	-0.38365	0.81831312	4243.6196	4.0851483	3.1839583	-129.69051	-808.39191	-47.387291	-8.8952904	8.8952904	-0.4628	496.03516	307.08951	188.94565	419.59216	76.442978	432.99622	266.60229	118.14386	166.39391	0.61908817	0.3809118	0.84589201	0.15410799	0.87291437	0.53746659	285.56076	1.0096308	0.053592764	4.1617308	1.2656283	0.96344525	251.85938
0	FC(F)(F)C(C(=O)Nc1cccc(C)c1)(C(F)(F)F)C(F)(F)F	188	8	0.5	1	4	2.8917079	8.8028803	1044	44	6	31	58.031212	1.8719746	8	7	0.22580644	6	31	1	7	0.22580644	24	0	11.119329	6.809401	5.7263317	3.3213673	0	353.18399	23	0	12	0	9	0	1	1	0	0	23	18.267584	7.5604777	10.142865	4.2490187	0	0.42622864	5.523562	122	3.2368398	2.3958497	-2.3958497	0.17570511	0.13561329	19.495708	17.061544	0	8.6190128	0	12.949531	27.136505	45.466026	24.509808	0	107.17772	0	13.566921	0.13689101	0.80519372	0.69121248	0.049629975	0.19480629	0.30878749	0.14517632	222.32982	190.85736	13.703812	53.789848	85.262306	40.086037	2.3970001	-2.398	2.3970001	-2.398	0.17563622	0.13552961	0.80519372	0.69121248	0.049629975	0.19480629	0.30878749	0.14517632	222.32982	190.85736	13.703812	53.789848	85.262306	40.086037	0.17563622	0.13552961	21.043478	6.7188368	3.9837031	16.812277	5.3093886	3.1219451	3.8809962	33.369343	21.190657	6.0118165	1	0	0	1	19	13.566921	0	0	5.6825762	229.16519	19.649082	0	4.6068201	0	46.548084	23.862217	0	3.185575	0	0	70.572739	0	170.72379	6.0406699	23.862217	134.64102	23.278547	3.185575	20.767498	70.572739	5.2587838	33.326015	29.1	1.0996068	276.11966	321.19116	3.48228	3.8914857	-283.68307	-1636.5262	-460.40799	-9.3436098	9.3436098	-0.75168002	41.228321	7.6675344	-17.715677	15.834705	0.000157724	-5.0029945	0.08154422	2.1912608	2.3799176	15.453118	33.550381	3.9139225	-281.50528	-1616.0752	-414.66287	-9.40308	9.40308	-1.12842	0.48476392	3715	3.2432387	3.8701618	-258.73499	-1568.2335	-478.69	-9.4070501	9.4070501	-1.01284	459.61624	138.33469	321.28156	433.75797	25.85828	331.58826	770.43317	182.94685	438.84491	0.30097869	0.69902134	0.94373941	0.05626059	0.72144592	1.6762531	267.35895	1.500317	0.077154912	3.2011597	1.4539245	0.88917887	235.40625
0	S=C(Nc1ccccc1)N1CC(CC1c1ccccc1)c1ccccc1	188	12	0.5	1	6	3.3517418	9.1320667	1667	38	18	48	63.92878	1.3318496	22	5	0.098039217	18	51	1	5	0.098039217	32	0	15.401127	13.229168	9.4445515	7.5341458	0	358.509	26	0	23	0	0	0	2	0	0	1	29	17.769375	15.484917	12.809663	10.340901	0	0.42228913	5.8579812	136	1.411543	1.4939053	-1.4939053	0.089433722	0.17847952	57.531391	68.246178	40.003525	0	0	0	0	37.628201	159.31375	0	0	0	0.13689101	0	0.99962276	0.54312646	0.000377256	0.000377256	0.45687351	0	362.72305	197.07884	0.13689101	0.13689101	165.7811	0	1.497	-1.493	1.497	-1.493	0.089512356	0.17883456	0.99962276	0.54312646	0.000377256	0.000377256	0.45687351	0	362.72305	197.07884	0.13689101	0.13689101	165.7811	0	0.089512356	0.17883456	19.322235	9.4674559	4.8994083	14.864502	7.2014747	3.6967361	4.1171665	60.249447	27.830553	11.120599	1	0	0	1	21	31.384512	0	0	5.6825762	286.56058	19.866175	0	5.4816999	0	21.419586	0	18.439579	6.37115	0	4.4107962	264.64777	22.850374	47.948776	11.24637	0	3.1243138	0	14.763915	20.767498	283.51617	18.7241	45.192028	47.360001	0.69503945	362.85992	515.81097	5.3629999	5.1788535	-167.11188	-1333.076	118.86695	-8.2976503	8.2976503	-0.16756	95.50248	14.321892	-1.1187019	60.173058	0.2431045	0.5084458	0.59136325	6.5795779	0.23488957	13.593488	61.291759	4.6144843	-168.79005	-1326.1803	115.74748	-8.4954596	8.4954596	-0.09832	0.095872849	6162.1157	4.1458626	5.695859	-154.91649	-1306.1149	113.86221	-8.4730797	8.4730797	-0.66126001	642.10358	403.15335	238.95021	641.49298	0.61056966	603.52057	356.75266	164.20316	246.76791	0.62786347	0.37213656	0.99904913	0.00095089	0.9399116	0.55559987	395.91956	0.97678059	0.16056271	3.3554263	2.686434	1.3445287	367.03125
0	Sc1[nH0][nH0]c([nH0]1C)c1ccccc1	188	7	0.42857143	0.75	4	2.5501595	7.095953	238	17	11	22	36.293957	1.6497253	9	3	0.13043478	11	23	0	3	0.13043478	12	0	8.0700331	5.3867512	4.3731446	2.1606836	1	191.258	13	0	9	0	0	0	3	0	0	1	14	9.2591486	6.2675848	6.2876935	3.1498299	0	0.64772749	4.8073549	66	1.9416668	0.94555384	-0.94555384	0.19947201	0.32298931	38.243385	21.326929	7.7810974	24.357187	0	0	0	0	61.274521	45.205067	0	0	0	0	1	0.53726506	0	0	0.46273494	0	198.18819	106.47959	0	0	91.708603	0	0.94700003	-0.94400001	0.94700003	-0.94400001	0.19957761	0.32309321	1	0.53726506	0	0	0.46273494	0	198.18819	106.47959	0	0	91.708603	0	0.19957761	0.32309321	9.5510206	4.0221605	1.92	7.3103819	3.0029843	1.4033958	1.6886895	28.041138	15.418863	5.5028644	2	0	0	0	8	18.842079	0	0	0	146.53499	24.357187	0	1.902	0	35.225109	0	0	0	46.80019	0	93.729416	0	32.897186	5.3972998	0	35.225109	0.69307917	0	5.513495	88.215919	0	79.004295	69.510002	0.77881014	198.18819	245.57718	2.8169999	5.7665887	-90.576462	-483.89215	108.94445	-8.9176302	8.9176302	-0.66749001	31.800047	6.5291233	0.53510106	22.922934	0.0000189	-2.8104105	0.14487936	2.5390098	3.4636884	-0.33591783	22.387833	4.8757091	-92.237915	-484.1322	67.282478	-9.0811901	9.0811901	-0.6857	0.64398885	1598.2228	2.8907387	6.6155033	-81.349716	-466.68921	84.342499	-8.8328199	8.8328199	-0.76107001	378.32092	191.26109	187.05983	378.32092	0	181.12425	176.58447	4.2012639	4.5397763	0.50555253	0.4944475	1	0	0.47875822	0.46675843	205.37944	1.0280098	0.010239406	2.7091975	1.4523975	0.27414358	186.04688
0	Sc1[nH0][nH0]c([nH0]1N=Cc1ccc(OC)cc1)C(F)(F)F	188	11	0.45454547	0.83333331	6	3.2753305	8.3246794	878	28	11	29	61.543488	2.1221893	9	6	0.2	11	30	1	7	0.23333333	18	0	11.059388	6.3867512	5.7628078	2.3600423	1	302.28	20	0	11	0	3	0	4	1	0	1	21	14.750712	7.3449349	9.4140339	3.3299165	0	0.48464775	5.3923173	102	1.810961	1.7043077	-1.7043077	0.26647341	0.2041368	24.997658	59.327522	7.7810974	0	13.166624	11.190562	9.0455017	26.718348	24.509808	45.205067	45.146946	0	0	2.503756	0.86681235	0.53444999	0.009287174	0.13318765	0.46554998	0.12390048	233.68645	144.08392	2.503756	35.906445	125.50896	33.402691	1.7029999	-1.705	1.7029999	-1.705	0.26658836	0.20410557	0.86681235	0.53444999	0.009287174	0.13318765	0.46554998	0.12390048	233.68645	144.08392	2.503756	35.906445	125.50896	33.402691	0.26658836	0.20410557	16.371881	6.8400002	4.25	12.790059	5.2687964	3.2400947	3.369411	35.134136	20.943863	6.9966688	3	0	0	0	12	28.263119	0	0	0	197.55638	35.319462	0	2.5599	10.999887	35.102585	17.214357	0	5.513495	98.847069	7.7595162	70.572739	0	50.123768	6.8379998	0	107.64582	8.4525948	10.756924	0	70.572739	0	98.705338	91.099998	0.93537784	269.5929	323.16351	3.3947599	8.013772	-187.63492	-1032.2936	-39.91164	-9.2434301	9.2434301	-1.2345999	53.072964	12.861023	4.0725298	31.886681	0.13670349	-1.6129091	0.71482456	1.6005051	0.44751832	5.8732271	27.814152	8.2895088	-188.63106	-1032.0005	-85.737907	-9.4139795	9.4139795	-1.2596999	0.8999204	4268.8491	3.7579474	8.2071581	-168.65381	-992.70251	-66.862503	-9.4899101	9.4899101	-1.52563	490.27472	219.5793	270.69543	456.67615	33.598572	373.94354	461.53571	51.116119	87.592148	0.44786993	0.5521301	0.93146992	0.068530098	0.76272249	0.94138181	277.43356	1.288697	0.035131309	3.6382203	1.6145636	0.68192434	234.5625
0	Oc1[nH0]c([nH0][nH0]1c1ccccc1)C=CC	188	9	0.44444445	0.80000001	5	2.8605981	7.4994068	375	19	11	26	41.349049	1.590348	11	4	0.14814815	11	27	1	5	0.18518518	15	0	8.3303061	6.5414519	4.6516833	3.1100423	0	201.22899	15	0	11	0	0	0	3	1	0	0	16	10.673362	7.6817985	7.3088617	4.4318519	0	0.59002918	5	74	1.8745397	1.2531489	-1.2531489	0.21485785	0.26264584	12.796158	36.557255	0	11.190562	10.324173	17.440542	0	55.51239	49.019615	9.4210396	5.6825762	0	0	7.7675405	0.83527905	0.59061736	0.036008872	0.16472092	0.40938264	0.12871206	180.1796	127.40316	7.7675405	35.532257	88.308693	27.764715	1.253	-1.253	1.253	-1.253	0.21468475	0.26256984	0.83527905	0.59061736	0.036008872	0.16472092	0.40938264	0.12871206	180.1796	127.40316	7.7675405	35.532257	88.308693	27.764715	0.21468475	0.26256984	11.484375	5.3650794	2.7654321	7.6561818	3.4611888	1.7362992	1.7666327	30.796722	15.325277	5.8497248	3	0	0	1	8	15.103616	0	0	0	140.06792	35.330658	13.566921	2.006	25.385227	35.225109	0	0	2.3279202	0	0	108.61585	17.643185	37.711788	5.77318	0	60.610332	0	6.7136936	2.7567475	105.85911	17.643185	33.326015	50.939999	0.72979146	215.71185	275.73492	1.461	1.0908918	-108.30598	-595.20691	85.446136	-8.76793	8.76793	-0.32734001	26.439369	5.7765508	-3.6901906	20.401209	0.000339458	-1.8115134	0.72124177	2.1275215	0.46876267	-2.5874922	24.091398	1.3882295	-108.5994	-594.42487	30.542669	-8.8646097	8.8646097	-0.39787	0.19827071	2041.9065	3.1854637	1.5344168	-97.623795	-578.13708	43.930092	-8.9093399	8.9093399	-0.56898999	427.8241	246.38573	181.43837	369.7934	58.030693	308.72131	227.34227	64.947365	81.379051	0.57590431	0.42409572	0.86435854	0.13564147	0.72160804	0.53139192	227.5047	0.96166784	0.004747787	3.5841866	1.4729275	0.24696545	209.25
0	O=[N+]([O-])C=Cc1ccc(N(C)C)cc1	188	9	0.44444445	0.80000001	5	2.9890025	7.2583089	347	16	6	26	41.972603	1.6143309	12	5	0.1923077	6	26	2	6	0.23076923	18	0	8.175025	6.4641018	4.1847568	2.4433756	0	192.218	14	0	10	0	0	0	2	2	0	0	14	10.552042	7.3973413	6.5922241	3.5412414	0	0.59167278	4.8073549	64	2.1773341	1.0257484	-1.0257484	0.23069654	0.27319485	44.546772	25.354963	4.2653861	0	16.745916	0	0	73.195724	24.509808	0	0	0	33.931049	0	0.77228916	0.59149319	0.15246509	0.22771086	0.40850681	0.07524576	171.87265	131.63658	33.931049	50.676964	90.91304	16.745916	1.022	-1.025	1.022	-1.025	0.23189823	0.27317074	0.77228916	0.59149319	0.15246509	0.22771086	0.40850681	0.07524576	171.87265	131.63658	33.931049	50.676964	90.91304	16.745916	0.23189823	0.27317074	12.071428	5.7777777	4.3878117	8.6939182	4.0449219	3.0055013	2.5118728	29.405516	16.354485	5.4170365	0	0	0	0	10	0	0	0	0	173.37747	40.6306	0	2	3.1243138	7.0856161	0	50.935009	3.185575	65.794373	0	87.787094	17.643185	2.7567475	5.67974	7.0856161	0	54.059322	3.185575	2.7567475	87.787094	17.643185	65.794373	49.060001	0.73228723	222.54962	262.4899	2.1140001	8.7967129	-108.24195	-560.74872	45.795799	-8.5293503	8.5293503	-0.97206998	48.452583	12.898235	-3.1487963	28.395247	0.014613125	-7.1487317	1.0288887	2.5761423	0.1364277	3.5394599	31.544043	8.195488	-108.50669	-557.00006	62.312592	-8.7562704	8.7562704	-1.08643	1.1327417	2326.8608	3.4792705	8.7213326	-98.783363	-544.98743	29.241131	-8.4723301	8.4723301	-1.10039	406.80688	220.93674	185.87015	304.47192	102.33498	225.79735	190.51691	35.066589	35.280441	0.54309982	0.45690021	0.74844337	0.25155666	0.55504799	0.46832272	224.95988	0.98834676	0.016036144	3.2475111	1.3892843	0.41124499	194.48438
0	S=C1Oc2ccccc2N1CSCCCS	188	10	0.5	1	5	3.0437191	7.6667824	473	21	6	29	49.967098	1.7230034	13	6	0.2	6	30	1	6	0.2	23	0	11.284421	6.6378284	7.2921467	2.8273504	1	271.42902	16	0	11	0	0	0	1	1	0	3	17	11.380469	7.388905	7.8256984	3.6498299	0	0.56510133	5.0874629	78	1.7883717	1.0902679	-1.0902679	0.1221618	0.28229541	25.592316	62.385845	47.624126	0	0	0	0	54.565872	24.509808	19.760618	26.362989	0	0	2.503756	0.99049103	0.48499984	0.009508946	0.009508946	0.51500016	0	260.80157	127.70304	2.503756	2.503756	135.60229	0	1.089	-1.09	1.089	-1.09	0.12213039	0.28256881	0.99049103	0.48499984	0.009508946	0.009508946	0.51500016	0	260.80157	127.70304	2.503756	2.503756	135.60229	0	0.12213039	0.28256881	12.456747	6.0743804	3.0297265	12.702287	6.2025433	3.0968025	4.9241552	38.63031	23.807692	7.4520826	1	0	0	0	10	31.384512	0	0	0	188.03229	32.587418	0	2.4969001	14.124202	2.7712021	0	51.271866	0	46.107109	0	70.572739	18.868406	85.411743	7.7944999	0	10.999887	3.1243138	5.2434282	2.7567475	89.441139	54.043068	123.51868	83.360001	0.83789504	263.30533	323.94153	3.3269999	5.4438295	-116.91598	-690.61206	38.83585	-8.8933496	8.8933496	-0.75809997	42.585114	18.811756	0.58048767	22.182106	0.009436123	-2.3783724	0.056579236	2.2914596	0.1849044	-0.76622301	21.601618	5.7466683	-121.65339	-693.52136	8.4293499	-8.8236303	8.8236303	-0.65434003	0.46671459	3760.9597	3.7223845	6.3641977	-109.11332	-668.289	36.583229	-8.9643497	8.9643497	-1.25477	494.34052	312.69992	181.64059	480.28583	14.05469	340.53021	197.98825	131.05931	142.54195	0.63255978	0.36744025	0.97156882	0.028431194	0.68885756	0.40050986	280.379	1.1131268	0.088704191	3.4773514	1.4304521	1.0356683	243.84375
0	[S+2]([O-])([O-])(Nc1ccccc1)c1cc([N+](=O)[O-])cc(c1)C(=O)Nc1ccccc1	188	14	0.5	1	7	3.5124984	9.3384771	2088	42	18	43	77.650871	1.8058343	15	7	0.15555556	18	45	2	7	0.15555556	25	0	15.218754	10.505553	9.5710421	5.8034182	0	397.41098	28	0	19	0	0	0	3	5	0	1	30	20.148054	12.656489	13.348174	8.4158163	0	0.38983503	5.9068904	144	1.6268761	2.3055813	-2.3055813	0.12559523	0.13972086	29.060064	82.560509	12.254904	8.6190128	0	23.833683	0	31.209358	98.03923	0	2.5295215	32.016521	47.497971	0.13689101	0.71860528	0.57491523	0.2165866	0.28139472	0.42508474	0.064808123	264.27261	211.42949	79.651382	103.48507	156.32817	23.833683	2.3069999	-2.3050001	2.3069999	-2.3050001	0.12570438	0.13969631	0.71860528	0.57491523	0.2165866	0.28139472	0.42508474	0.064808123	264.27261	211.42949	79.651382	103.48507	156.32817	23.833683	0.12570438	0.13969631	22.68	10.346939	6.4975009	17.048222	7.6894717	4.7896376	4.6818509	53.651894	26.408106	10.418973	3	0	0	2	16	45.583443	0	0	13.757783	215.93161	77.084839	0	3.6479001	0	94.931839	6.6407428	50.935009	27.047791	1.5507339	0	229.36139	0	8.2702427	10.47421	79.119522	0	52.485741	3.185575	42.685989	229.36139	5.2587838	6.6407428	121.09	0.82870996	367.75766	479.55377	3.654	6.9400496	-219.03593	-1582.0048	-0.38389999	-9.4678297	9.4678297	-1.73077	77.152527	15.897409	-15.135099	42.303898	0.25902182	-11.102822	1.5421497	4.1975136	1.5630549	12.952535	57.438999	7.9277425	-220.72688	-1561.8486	144.18587	-9.6002998	9.6002998	-2.31142	1.2562057	7140.2339	4.2387352	6.1889544	-200.28195	-1537.2205	-22.247021	-9.3466501	9.3466501	-1.81148	629.82129	294.1059	335.71542	448.27686	181.54446	678.50232	773.82404	41.609524	95.321747	0.4669672	0.53303277	0.71175241	0.28824759	1.0772933	1.2286406	382.31015	1.1487942	0.13395922	4.0463996	1.7844448	1.4810001	345.9375
0	O=C1NC(C)=C(C(=O)OCC)C(N1)c1ccc2OCOc2c1	188.5	10	0.5	1	5	3.0758398	8.6537848	996	35	6	38	63.208244	1.6633749	16	6	0.15000001	6	40	3	6	0.15000001	31	0	12.264856	9.2236147	6.9478121	4.022491	0	304.302	22	0	15	0	0	0	2	5	0	0	24	15.68987	10.154336	10.596556	5.0841169	0	0.46637034	5.5849624	116	1.7257276	2.2757621	-2.2757621	0.14105131	0.14368662	32.291866	54.428883	16.917038	38.439301	0	14.708499	17.440542	64.213699	12.254904	0	0	13.566921	13.566921	7.7850504	0.76517951	0.38999364	0.12225919	0.2348205	0.61000633	0.1125613	218.5457	111.3875	34.918892	67.067932	174.22614	32.14904	2.2750001	-2.277	2.2750001	-2.277	0.1410989	0.14361002	0.76517951	0.38999364	0.12225919	0.2348205	0.61000633	0.1125613	218.5457	111.3875	34.918892	67.067932	174.22614	32.14904	0.1410989	0.14361002	16.84375	7.2664361	3.5916824	13.248478	5.6453762	2.7655365	3.3996656	43.278687	26.475311	7.7888994	2	0	0	2	10	27.133842	0	0	11.365152	167.72594	63.276901	0	1.7018	58.021278	12.57542	34.862103	43.91037	3.185575	5.9423227	0	52.929554	3.9819686	101.0011	7.6417398	58.724319	21.999775	36.0215	23.596722	0	52.929554	56.48579	66.652031	85.889999	0.79669648	285.61362	381.95474	1.429	3.3843553	-180.21683	-1210.4277	-138.19406	-9.0658398	9.0658398	-0.21394999	45.987713	11.78075	-5.9325652	26.897814	0.13080695	-6.4146166	0.29641119	3.221487	0.82339346	3.6604431	32.830379	3.2209108	-180.7971	-1202.917	-156.47404	-9.0522203	9.0522203	-0.36583	0.48867807	3557.5093	3.4191694	3.3686633	-165.48743	-1187.1249	-152.86847	-9.1601496	9.1601496	-0.31501999	522.08911	353.21515	168.87396	407.82788	114.26124	803.56451	384.526	184.3412	419.03848	0.67654192	0.32345811	0.78114611	0.21885391	1.5391328	0.73651409	310.53906	1.1012342	0.15382341	2.848877	2.1789002	1.1173389	276.32812
0	O=C1NC(C)=C(C(=O)OCCC)C(N1)c1ccccc1O	188.5	10	0.5	1	5	3.0226071	8.5255728	882	33	6	39	62.468678	1.601761	18	8	0.2	6	40	3	8	0.2	31	0	11.972923	9.3009653	6.7751369	4.6118073	0	290.319	21	0	15	0	0	0	2	4	0	0	22	15.405413	10.284093	10.040913	5.7676201	0	0.46827638	5.4594316	104	2.1215169	2.140887	-2.140887	0.14993794	0.16791271	43.031178	58.622013	0	17.238026	10.324173	14.708499	17.440542	39.703896	55.51239	0	0	13.566921	13.566921	10.545078	0.72761422	0.45162567	0.12804651	0.27238575	0.54837435	0.14433925	214.1075	132.8952	37.678921	80.152138	161.36444	42.473213	2.1400001	-2.141	2.1400001	-2.141	0.15000001	0.16767865	0.72761422	0.45162567	0.12804651	0.27238575	0.54837435	0.14433925	214.1075	132.8952	37.678921	80.152138	161.36444	42.473213	0.15000001	0.16767865	17.355371	8.0222225	4.260355	13.483584	6.1479397	3.2307999	3.9474411	43.810272	24.829725	7.8108616	3	0	0	3	11	27.133842	0	0	11.365152	171.03447	49.810867	13.566921	2.0688	61.406727	12.57542	34.862103	20.926258	3.185575	5.9423227	0	70.572739	22.850374	95.757675	7.65762	58.724319	25.385227	36.0215	18.353294	0	89.441139	33.501678	66.652031	87.660004	0.75791359	294.25964	383.05026	2.0280001	3.0379937	-167.56613	-1158.8386	-129.87059	-9.1642599	9.1642599	-0.041230001	39.672192	8.1523428	-6.5370102	28.129919	0.004849033	-4.6013508	0.39723456	2.8355975	0.70922112	0.15224688	34.666931	3.0514066	-168.08592	-1146.4749	-133.28702	-9.1171103	9.1171103	-0.14817999	0.60147876	2921.1414	3.1720393	3.1583941	-154.13246	-1135.7073	-139.42851	-8.9942904	8.9942904	-0.18461999	506.53409	337.90686	168.62724	395.69086	110.84324	723.12067	361.03091	169.27962	362.08975	0.66709596	0.33290401	0.78117317	0.2188268	1.4275854	0.71274751	317.59793	1.0474331	0.1985776	2.6531174	2.1507516	1.1822834	277.17188
0	S=C(N)C(C#N)=Cc1ccc(N(C)C)cc1	188.5	9	0.44444445	0.80000001	5	3.0391102	7.671484	484	21	6	29	45.001293	1.5517688	13	7	0.24137931	6	29	2	8	0.27586207	20	1	10.083274	7.3867512	5.1414061	2.8987174	0	231.323	16	0	12	0	0	0	3	0	0	1	16	12.129392	8.552042	7.5409126	4.1910715	0	0.54356444	5	74	2.3273554	1.0827705	-1.0827705	0.11368158	0.28721067	32.291866	43.834976	48.622536	0	0	0	0	94.126244	24.509808	0	17.742489	0	0	6.6511192	0.97516191	0.53413314	0.024838088	0.024838088	0.46586686	0	261.12793	143.02966	6.6511192	6.6511192	124.74938	0	1.079	-1.082	1.079	-1.082	0.11399444	0.28743067	0.97516191	0.53413314	0.024838088	0.024838088	0.46586686	0	261.12793	143.02966	6.6511192	6.6511192	124.74938	0	0.11399444	0.28743067	14.0625	6.6666665	4.4236112	10.777512	5.0105963	3.2762032	3.3751099	35.988308	17.331692	6.8495116	2	0	0	1	10	49.126999	0	0	17.742489	171.55798	15.375164	0	1.717684	36.0215	0.71334887	0	47.661102	3.185575	68.97995	0	70.572739	17.643185	47.948776	7.1145401	0	31.059357	3.1243138	22.972897	35.653934	70.572739	18.356533	110.9864	85.139999	0.72818202	267.77905	317.67194	1.04	9.0976143	-109.64337	-652.33398	99.88089	-8.4678297	8.4678297	-0.76376998	59.318962	11.418435	1.0416096	31.149115	0.033180688	-1.5887808	0.96187717	2.5048461	0.23758933	13.25151	30.107504	8.3092947	-111.2644	-650.30103	104.94323	-8.7926598	8.7926598	-0.81375998	0.44139433	2677.821	3.4023688	9.657486	-99.396248	-632.89636	109.42169	-8.5212002	8.5212002	-1.2808599	463.56149	309.19366	154.36783	457.7258	5.8356934	333.61996	167.02599	154.82584	166.59398	0.666996	0.333004	0.9874112	0.012588822	0.71968871	0.36031032	268.80792	0.99333549	0.10339715	3.1137373	1.3589679	1.0012356	232.875
0	O=C(N)NN=C(C)Cc1ccccc1	188.5	9	0.44444445	0.80000001	5	2.9979811	7.2692428	353	14	6	27	42.302078	1.5667436	13	6	0.22222222	6	27	2	7	0.25925925	19	0	8.0266705	6.0938582	4.3078032	3.1177905	1	191.23399	14	0	10	0	0	0	3	1	0	0	14	10.388906	6.9746914	6.6815405	4.2103434	0	0.59167278	4.8073549	62	2.1032617	1.3717732	-1.3717732	0.24324888	0.25560454	36.727795	21.326929	0	25.857038	0	0	17.440542	20.956217	61.274521	0	9.4210396	17.442276	0	6.6511192	0.8086853	0.53314841	0.11097962	0.1913147	0.46685159	0.080335073	175.56354	115.74517	24.093395	41.533936	101.3523	17.440542	1.3710001	-1.3710001	1.3710001	-1.3710001	0.2436178	0.25601751	0.8086853	0.53314841	0.11097962	0.1913147	0.46685159	0.080335073	175.56354	115.74517	24.093395	41.533936	101.3523	17.440542	0.2436178	0.25601751	12.071428	6.4775085	5.480969	8.6939182	4.5347915	3.7542765	2.8160789	30.37031	15.169691	5.5467978	2	0	0	2	8	22.987961	0	0	27.163528	126.46796	24.140093	0	1.27327	50.785416	7.5867038	0	0	3.185575	35.531414	0	88.215919	0	57.188232	5.5974102	23.862217	16.663008	17.888229	3.185575	32.897186	107.08433	7.5867038	33.326015	67.480003	0.71525759	217.09747	267.3638	1.3329999	3.4668283	-104.06419	-562.28564	14.04545	-9.2811499	9.2811499	0.20678	35.152042	7.5637922	-6.019381	17.667904	0.008100353	-3.710583	0.64752281	2.0898888	2.8857801	7.1748338	23.687286	3.3897269	-104.31632	-559.37512	11.8799	-9.5575199	9.5575199	-0.0163	0.46237063	2102.314	3.3156314	3.6796408	-93.869164	-546.50903	11.8538	-9.0704699	9.0704699	0.01609	418.41721	262.05191	156.36528	339.59418	78.823029	359.27319	214.3768	105.68665	144.89639	0.62629336	0.37370661	0.81161618	0.18838382	0.85864824	0.51235175	229.6649	0.96037161	0.10647849	3.0929296	1.1131656	1.0092552	199.125
0	S=C1SC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1CNc1ccc([N+](=O)[O-])cc1	188.5	17	0.47058824	0.8888889	9	3.832968	9.2776918	2420	42	12	40	78.761063	1.9690267	12	6	0.14285715	12	42	5	7	0.16666667	25	0	15.735631	9.4032593	9.055831	4.4700847	0	416.43799	28	0	17	0	0	0	4	5	0	2	30	20.258783	11.112519	13.346245	6.4158163	0	0.38983503	5.9068904	144	1.4037067	2.1772141	-2.1772141	0.12457301	0.13720047	66.370842	76.843254	40.003525	0	0	26.348633	0	63.483059	19.760618	0	0	0	81.56591	0	0.71174812	0.44022495	0.21787173	0.28825188	0.55977505	0.070380166	266.4613	164.80959	81.56591	107.91454	209.56625	26.348633	2.1789999	-2.175	2.1789999	-2.175	0.12436897	0.13747126	0.71174812	0.44022495	0.21787173	0.28825188	0.55977505	0.070380166	266.4613	164.80959	81.56591	107.91454	209.56625	26.348633	0.12436897	0.13747126	22.68	10.346939	6.016376	17.884985	8.0829859	4.6685843	5.1630025	52.131516	22.648483	10.472786	2	0	0	1	15	44.951431	0	0	5.6825762	201.27679	111.56196	0	3.3178	0	40.565083	23.862217	119.88077	3.185575	1.5507339	0	141.14548	17.643185	85.681816	10.96965	38.033447	3.1243138	101.87002	4.7363091	26.280993	141.14548	40.91272	77.411568	156.07001	0.89306653	374.37582	466.30121	3.809	4.9386196	-223.3972	-1471.2538	90.052727	-9.2889299	9.2889299	-2.056	79.220932	18.068552	-5.1606646	47.784706	0.03401003	-9.7070675	1.2922269	4.1520376	0.75022548	7.8893991	52.945374	5.5244036	-226.79997	-1465.7239	97.646278	-9.3374996	9.3374996	-1.85788	0.40108469	12599.086	5.500401	4.4343109	-202.9604	-1431.5168	65.337311	-9.6165895	9.6165895	-2.47137	644.19965	370.03525	274.1644	436.55359	207.64607	806.30682	596.30762	95.870834	209.99921	0.5744108	0.4255892	0.67766815	0.32233188	1.2516412	0.9256565	388.23575	1.2067387	0.029569039	5.2070651	1.3315259	0.89538866	345.09375
0	O=[N+]([O-])c1ccc(cc1)C1=NN(c2ccccc2)C(=O)C1	188.5	12	0.5	1	6	3.3331656	8.4612732	987	31	12	32	53.833118	1.682285	11	3	0.088235296	12	34	3	3	0.088235296	19	0	10.969645	8.4032593	6.3528571	4.6891575	0	281.271	21	0	15	0	0	0	3	3	0	0	23	14.819627	9.957819	10.147867	6.5993195	0	0.48250595	5.523562	110	1.5207883	1.5016901	-1.5016901	0.18057112	0.18009137	33.040581	64.516922	0	0	0	19.649082	0	51.228157	36.764713	0	9.4210396	0	47.497971	0	0.74382937	0.55284882	0.18120803	0.25617063	0.44715121	0.074962601	194.97141	144.91188	47.497971	67.147049	117.20659	19.649082	1.505	-1.5	1.505	-1.5	0.18006645	0.18000001	0.74382937	0.55284882	0.18120803	0.25617063	0.44715121	0.074962601	194.97141	144.91188	47.497971	67.147049	117.20659	19.649082	0.18006645	0.18000001	15.879017	7.0507812	3.6734693	10.710066	4.65271	2.3834326	2.3728967	39.440723	16.219276	7.6254282	2	0	0	0	12	22.987961	0	0	0	164.32152	66.979233	0	2.7358	3.0017917	15.101148	23.862217	50.935009	3.185575	16.663008	0	158.78867	18.868406	5.513495	7.8178401	30.947832	16.663008	53.936798	3.185575	5.513495	177.65706	8.0155315	0	78.489998	0.79262775	262.11847	354.85889	3.227	3.4893923	-158.19012	-957.83197	83.389549	-8.9338503	8.9338503	-1.6463	62.721722	15.071331	-3.3886495	40.905739	0.000829642	-3.4600589	1.2274349	3.626543	0.17294466	1.889847	44.294388	3.9800479	-158.51373	-953.63934	64.944962	-9.0876799	9.0876799	-1.6012599	0.80123669	4796.8115	4.1296558	3.5402608	-143.51376	-931.65039	47.63121	-8.9804201	8.9804201	-1.7590899	496.2164	262.48279	233.73363	366.31265	129.90376	395.03659	350.60043	28.749165	44.436161	0.52896839	0.47103164	0.73821145	0.26178855	0.7960974	0.70654744	282.0282	1.0701709	0.003567304	3.8488562	1.695823	0.22988027	262.82812
0	Clc1[nH0]c([nH0]c(C)c1CCCC)NC(=O)N[S+2]([O-])([O-])c1sccc1	188.5	14	0.5	1	7	3.5443914	8.851181	1490	34	11	41	82.114906	2.0028026	17	10	0.23809524	11	42	1	10	0.23809524	30	0	15.555926	8.8533716	9.9757242	4.0160022	0	388.89999	24	0	14	1	0	0	4	3	0	2	25	17.742277	9.7067423	11.330536	4.7676201	0	0.42571631	5.643856	120	1.8088967	2.0830705	-2.0830705	0.14446861	0.20234494	99.721443	41.842117	0	8.6190128	17.440542	25.92128	10.105608	45.058395	69.285843	16.760487	0	0	0	25.068964	0.78173643	0.43402836	0.069670133	0.21826355	0.56597161	0.14859341	281.28729	156.17369	25.068964	78.536392	203.65001	53.46743	2.0810001	-2.082	2.0810001	-2.082	0.144642	0.20220941	0.78173643	0.43402836	0.069670133	0.21826355	0.56597161	0.14859341	281.28729	156.17369	25.068964	78.536392	203.65001	53.46743	0.144642	0.20220941	20.313601	9.087347	5.7619047	19.351698	8.6380777	5.4684172	6.9650612	50.761482	32.67852	9.7315474	5	0	0	2	12	56.948597	0	0	13.757783	213.3557	58.938034	0	3.37919	16.404997	104.58345	6.6407428	0	5.9423227	18.868406	0	54.17416	37.736813	162.83968	9.4390202	72.033905	33.57106	16.404997	5.9423227	22.981623	107.7076	4.8299561	143.7191	101.05	0.88375354	359.8237	440.05481	2.816	4.7174883	-198.47424	-1331.7297	-38.33102	-9.5865097	9.5865097	-0.8689	14.640372	10.475793	-16.920126	6.2649651	0.016184397	-43.810089	0.31260419	2.0273254	2.6984897	-4.4564996	23.185091	5.9723167	-200.85001	-1321.8448	74.508957	-9.8789701	9.8789701	-2.2067699	5.2047205	8718.8486	4.7348976	5.0859118	-179.49951	-1285.85	-64.326027	-9.3287401	9.3287401	-1.11515	624.46417	425.55194	198.91223	539.21515	85.249031	885.57355	414.13525	226.63971	471.43832	0.68146735	0.31853265	0.8634845	0.13651548	1.4181335	0.663185	381.95496	1.2129434	0.042238727	4.7845592	1.5379232	0.98332566	320.625
0	Clc1ccc(cc1)C1C(=C(OC(C)=C1C(=O)OCC)N)c1sc2ccccc2[nH0]1	189	11	0.45454547	0.83333331	6	3.2475533	9.4780798	2013	50	15	48	82.505196	1.7188582	19	8	0.15686275	16	51	3	8	0.15686275	32	0	17.511206	12.903259	10.354602	6.7218494	0	426.92398	29	0	22	1	0	0	2	3	0	1	32	20.543242	14.714814	13.990402	8.9006138	0	0.38828552	6	156	1.6081958	2.0591795	-2.0591795	0.14222805	0.15145195	45.2616	74.971764	30.187557	19.760618	0	14.708499	0	80.653206	90.856468	0	0	0	25.900616	5.0075121	0.88222128	0.52262771	0.079802483	0.11777873	0.47737232	0.03797625	341.69122	202.4178	30.908129	45.616627	184.89005	14.708499	2.0599999	-2.059	2.0599999	-2.059	0.14223301	0.15152986	0.88222128	0.52262771	0.079802483	0.11777873	0.47737232	0.03797625	341.69122	202.4178	30.908129	45.616627	184.89005	14.708499	0.14223301	0.15152986	22.203125	9.6465025	4.6210938	18.081142	7.7946739	3.7125938	4.8598828	61.075066	28.920933	11.705527	2	0	0	1	19	19.249496	0	0	17.742489	274.2244	56.499226	0	5.2543998	32.897186	24.530994	45.861992	20.926258	4.115149	13.243604	4.4107962	150.72159	0	137.07837	11.56784	45.861992	16.78553	0	21.769548	42.473297	141.14548	28.671722	137.07837	74.440002	0.80022687	387.30783	533.50372	5.0780001	3.1714473	-217.68135	-1725.4373	-16.12512	-8.2246399	8.2246399	-0.55839002	66.95134	16.125574	-4.8366175	47.811691	0.035943329	-2.5673461	-1.4654487	7.2296019	1.5176756	-2.7860236	52.648312	2.4605403	-218.73885	-1713.1481	-34.809212	-8.6723299	8.6723299	-0.87361997	0.80393392	6880.79	4.0146146	3.3487589	-199.73134	-1694.1605	-21.47382	-8.4003401	8.4003401	-0.87417001	653.62677	390.94714	262.67963	612.1319	41.494869	805.35107	540.8573	128.26752	264.49377	0.59811985	0.40188015	0.93651593	0.063484043	1.2321268	0.82747126	418.62427	1.1047685	0.16768864	3.5411844	2.2139707	1.4501081	386.4375
0	Clc1cccc2cc3c(Cl)cccc3cc12	189	7	0.42857143	0.75	4	2.6550364	7.7195787	396	27	14	24	30.736132	1.2806721	8	0	0	16	26	0	0	0	10	0	9.8865891	7.6188021	5.776628	4.6427345	0	247.12399	16	0	14	2	0	0	0	0	0	0	18	11.120955	9.1209555	7.7540202	6.5993195	0	0.58587331	5.1699252	88	1.7581308	0.60025239	-0.60025239	0.10533147	0.13813116	13.456573	34.123089	0	0	0	0	0	53.436695	108.18351	0	0	0	0	0	1	0.77256364	0	0	0.22743638	0	209.19986	161.62021	0	0	47.579659	0	0.60000002	-0.602	0.60000002	-0.602	0.105	0.13787375	1	0.77256364	0	0	0.22743638	0	209.19986	161.62021	0	0	47.579659	0	0.105	0.13787375	11.111111	4.3491125	1.9660494	9.2496605	3.5728524	1.59912	2.0654795	34.334343	9.5856562	6.8816867	0	0	0	0	16	0	0	0	0	203.50551	0	0	5.3523998	0	0	0	0	0	0	0	158.43855	0	78.297287	7.2154002	0	0	0	0	17.29307	141.14548	0	78.297287	0	0.81073099	209.19986	304.81625	5.6040001	0.005830952	-114.8755	-624.35077	51.31432	-8.3206396	8.3206396	-1.18075	51.350109	1.8380196	0.1478572	43.825211	0.00000274	-0.17533179	-0.10788798	5.794733	0.012661631	0.0000316	43.677353	0.017117243	-113.21423	-618.50354	47.029709	-8.4177799	8.4177799	-1.2887599	0.0000884	2498.6599	3.1797729	0.007211103	-104.69667	-610.18628	49.83065	-8.3578596	8.3578596	-1.26367	424.10065	157.07854	267.02213	424.10065	0	94.247124	160.74731	109.94359	66.500198	0.37038031	0.62961966	1	0	0.22222818	0.37903106	240.51875	1.0708873	0.00000000425	2.8508677	1.6529975	0.000185863	230.76562
0	s1c2ccccc2[nH0]c1C(C#N)=Cc1ccccc1O	189	10	0.5	1	5	3.1339345	8.3483877	825	29	15	30	47.987438	1.5995812	10	4	0.125	16	32	1	5	0.15625	14	1	11.262538	8.6961527	6.851223	4.7320509	0	278.33499	20	0	16	0	0	0	2	1	0	1	22	13.949383	10.53517	9.7751884	6.857738	0	0.49991596	5.4594316	104	1.5693735	1.315166	-1.315166	0.16525488	0.2731553	10.884152	55.755085	20.299505	19.760618	10.324173	0	0	40.949314	73.529427	0	17.742489	0	5.6825762	7.7675405	0.90949845	0.55452675	0.051200528	0.090501532	0.44547322	0.039301004	238.92059	145.67134	13.450116	23.774288	117.02354	10.324173	1.314	-1.3150001	1.314	-1.3150001	0.16514459	0.27300382	0.90949845	0.55452675	0.051200528	0.090501532	0.44547322	0.039301004	238.92059	145.67134	13.450116	23.774288	117.02354	10.324173	0.16514459	0.27300382	14.917356	6.8400002	3.4425001	10.289224	4.6167188	2.2868261	2.3751225	40.729931	15.19207	8.2001696	3	0	0	1	14	23.425066	0	0	0	190.93826	23.833683	13.566921	4.0660839	25.385227	16.78553	0	47.661102	4.115149	0	0	147.22098	17.643185	36.521114	8.1210804	0	73.23011	0	25.960323	6.0755024	141.14548	17.643185	31.277687	56.91	0.76650822	262.69489	363.12067	3.9000001	1.7395221	-134.9617	-830.56781	87.33149	-8.9753599	8.9753599	-0.92422998	50.20805	5.7055602	-0.15421373	35.19537	0.006551544	-3.7147276	-0.77404714	3.8713536	0.09275905	6.2032595	35.349586	2.3476746	-136.58463	-829.83313	64.184509	-9.0855398	9.0855398	-0.96719998	0.032310512	3886.3271	3.7366788	2.7984834	-123.62595	-808.48083	91.494148	-9.2686501	9.2686501	-1.18771	507.6243	284.96735	222.65697	457.77963	49.844681	374.44708	292.79391	62.310371	81.653175	0.56137449	0.43862551	0.9018079	0.098192073	0.7376461	0.57679254	288.50372	1.0869144	0.066515647	4.0362101	1.2264937	1.0409639	256.07812
0	FC(F)(F)C1=NNC(=O)C1=NNc1cc(C)ccc1C	189	9	0.44444445	0.80000001	5	3.0801191	8.3525705	828	29	6	31	59.7519	1.9274807	11	5	0.15625	6	32	3	6	0.1875	23	0	10.66862	7.2320509	5.653532	3.4880338	0	284.241	20	0	12	0	3	0	4	1	0	0	21	14.913849	8.0854216	9.2867126	4.5763688	0	0.48464775	5.3923173	104	1.9178292	1.843776	-1.843776	0.23763494	0.14318272	32.291866	12.796158	0	30.637129	0	12.949531	9.0455017	54.167339	24.509808	0	58.44334	3.8753545	13.566921	0	0.84367824	0.61265641	0.069137752	0.15632173	0.38734362	0.087183982	212.84564	154.56276	17.442276	39.437309	97.720184	21.995033	1.845	-1.842	1.845	-1.842	0.23739837	0.14332248	0.84367824	0.61265641	0.069137752	0.15632173	0.38734362	0.087183982	212.84564	154.56276	17.442276	39.437309	97.720184	21.995033	0.23739837	0.14332248	16.371881	6.405827	4.0233746	12.091597	4.6491528	2.8828406	2.8107841	35.327724	17.912277	6.6102247	3	0	0	2	11	32.409	0	0	18.842079	155.43088	33.048183	0	2.1194401	17.888229	36.420025	23.862217	0	6.37115	33.326015	0	52.929554	0	114.28912	6.86064	23.862217	78.206352	25.647745	6.37115	20.644976	52.929554	10.772279	66.652031	65.849998	0.88271284	252.28294	322.00845	2.6117599	3.8337326	-186.00391	-1056.7036	-73.615158	-8.8990698	8.8990698	-1.31223	65.042915	26.758934	2.866425	28.644945	0.000220748	-5.2105598	-0.44389185	3.4372253	0.72922075	6.6454792	25.778521	4.0893817	-185.49832	-1049.1119	-94.576897	-9.0777702	9.0777702	-1.4853801	0.31546775	3464.3584	3.4911463	4.507431	-167.10217	-1017.8812	-95.586967	-8.8727398	8.8727398	-1.51863	466.51855	224.59698	241.92157	409.2048	57.31374	414.38144	445.61954	17.324589	31.238102	0.48143205	0.51856798	0.87714583	0.12285415	0.88824213	0.95520216	270.63034	1.1841062	0.016954876	3.2667449	1.8384014	0.42536578	240.04688
0	O=C1N(N)C(=CC(C)=C1C#N)c1ccccc1	189	9	0.44444445	0.80000001	5	2.8353698	7.8930888	492	28	6	28	43.691586	1.5604138	11	4	0.13793103	6	29	3	4	0.13793103	19	1	9.3441277	7.4641018	5.1211772	3.9880338	1	225.25099	17	0	13	0	0	0	3	1	0	0	18	12.413849	8.8364992	8.1470661	5.6185918	0	0.54234898	5.1699252	86	2.0464292	1.322264	-1.322264	0.21440527	0.20032948	12.796158	32.291866	39.746071	0	0	12.949531	0	35.419662	61.274521	0	17.742489	10.389583	13.566921	0	0.84373558	0.58597279	0.10143462	0.15626444	0.41402724	0.054829817	199.27077	138.39317	23.956503	36.906036	97.78363	12.949531	1.322	-1.323	1.322	-1.323	0.21482602	0.20030235	0.84373558	0.57662153	0.10143462	0.15626444	0.42337844	0.054829817	199.27077	136.18463	23.956503	36.906036	99.992165	12.949531	0.21482602	0.20030235	13.432098	5.7600002	2.7128029	8.6070118	3.576375	1.6421794	1.8107002	34.316723	13.643277	6.5082421	3	0	0	1	11	31.30941	0	0	0	151.18454	19.649082	21.480953	1.5834841	32.774666	8.2605753	23.862217	47.661102	3.185575	6.37115	0	108.61585	0	33.326015	6.3765402	23.862217	34.061146	0	26.158472	35.531414	105.85911	5.2587838	33.326015	70.120003	0.73105758	236.1768	308.11664	1.265	6.410758	-119.44576	-707.7912	75.357819	-9.1332502	9.1332502	-0.95713001	52.807629	3.4744871	2.3752387	37.619324	0.00258804	-4.3168068	0.73784924	3.4548993	0.68972266	7.5184803	35.244087	5.9005432	-119.63363	-704.84625	62.60228	-9.1787796	9.1787796	-1.06995	0.76190704	2232.2708	3.1480389	6.6271453	-107.87045	-687.98059	66.681763	-9.1196003	9.1196003	-1.15297	448.30444	247.72542	200.29149	397.75507	50.549377	327.49301	264.98563	47.433933	62.50737	0.55258304	0.44677562	0.88724321	0.11275681	0.73051476	0.59108412	245.83472	0.99986571	0.10502116	2.8856728	1.582389	0.93515909	225.28125
0	Clc1ccc(NN=C(C#N)c2sc3ccccc3[nH0]2)cc1	189	12	0.5	1	6	3.3603826	8.4638147	1019	29	15	30	52.074036	1.7358011	9	4	0.125	16	32	1	5	0.15625	14	1	12.319081	8.1188021	7.3084431	4.1487174	0	312.784	21	0	15	1	0	0	4	0	0	1	23	14.656489	9.828063	10.258351	6.0244045	0	0.48250595	5.523562	108	1.4516003	1.3287941	-1.3287941	0.14138098	0.19321565	11.219297	49.498253	20.299505	35.079182	0	0	0	65.459122	66.346657	0	31.038883	0	5.6825762	0	0.98003477	0.59210593	0.019965241	0.019965241	0.4078941	0	278.94089	168.52724	5.6825762	5.6825762	116.09624	0	1.3279999	-1.331	1.3279999	-1.331	0.14156626	0.19308791	0.98003477	0.59210593	0.019965241	0.019965241	0.4078941	0	278.94089	168.52724	5.6825762	5.6825762	116.09624	0	0.14156626	0.19308791	15.879017	7.5130072	4.0500002	11.956006	5.5701303	2.9671216	3.1712627	41.881138	15.178863	8.6322746	3	0	0	1	13	32.846104	0	0	9.4210396	204.81438	28.774267	0	4.315784	0	37.430504	0	47.661102	0.92957383	16.663008	0	147.53601	0	73.183083	8.7184696	0	64.507896	0	17.531321	27.035511	141.14548	2.7567475	70.426331	61.07	0.82976723	284.62347	376.95389	4.105	2.3854938	-149.03461	-887.58447	155.99557	-8.7261896	8.7261896	-1.21676	56.617077	13.095583	1.3885273	37.142826	0.000129313	-2.7764885	-0.45233059	3.0581319	0.33462757	3.7727404	35.754299	2.365701	-149.76524	-887.47467	129.36523	-9.0230799	9.0230799	-1.35911	0.5165593	6180.8643	4.445313	2.3337669	-132.85568	-858.40094	154.65251	-8.8526602	8.8526602	-1.5018899	540.66766	255.09109	285.57654	530.99115	9.6764565	338.76099	380.10236	30.485435	41.341389	0.4718076	0.5281924	0.98210275	0.017897237	0.62656051	0.70302409	303.71536	1.0919204	0.0000135	4.3493004	1.6724693	0.015960833	286.45312
0	FC(F)(F)C(C(=O)Nc1c(C)cc(C)cc1C)C(F)(F)F	189	9	0.44444445	0.80000001	5	3.0038354	8.5176096	890	33	6	34	61.252529	1.801545	13	8	0.23529412	6	34	1	8	0.23529412	27	0	11.408086	8.2320509	5.8587437	4.0207257	0	313.241	21	0	13	0	6	0	1	1	0	0	21	16.585423	8.878315	9.3362408	4.9423943	0	0.45371634	5.3923173	108	2.8530109	1.9401283	-1.9401283	0.21112095	0.16748817	45.088024	12.796158	0	8.6190128	12.949531	0	18.091003	62.868652	24.509808	0	71.451813	0	13.566921	0.13689101	0.83432794	0.63883102	0.050740235	0.16567205	0.36116898	0.11493182	225.33347	172.53409	13.703812	44.744347	97.543732	31.040535	1.943	-1.9450001	1.943	-1.9450001	0.2110139	0.16709511	0.83432794	0.63883102	0.050740235	0.16567205	0.36116898	0.11493182	225.33347	172.53409	13.703812	44.744347	97.543732	31.040535	0.2110139	0.16709511	19.047619	6.6299357	5	15.295835	5.2615457	3.9321396	3.8323681	36.792309	23.047691	6.5101504	1	0	0	1	17	13.566921	0	0	5.6825762	218.21931	19.649082	0	4.2911601	0	38.788567	23.862217	0	13.967521	0	0	35.286369	0	192.49547	6.4882698	23.862217	89.760681	19.929829	9.5567245	20.767498	35.286369	5.2587838	99.978043	29.1	0.93172795	270.07782	336.1936	3.5055201	4.6284204	-229.11807	-1318.0105	-333.99301	-9.0808802	9.0808802	-0.2529	50.047222	7.717051	-10.0149	22.611195	0.21827462	-5.5771651	0.41655576	3.4184499	1.1448536	15.665694	32.626095	5.068243	-227.80856	-1302.4679	-310.6561	-9.5642595	9.5642595	-0.45508	0.75948411	3630.6272	3.4044859	4.9037027	-209.93254	-1268.3802	-347.25134	-9.3260603	9.3260603	-0.33757001	467.62488	201.52283	266.10202	446.17068	21.454178	391.55887	517.56848	64.579201	126.0096	0.43094978	0.56905019	0.95412093	0.045879036	0.83733541	1.1068027	279.42242	1.2757683	0.043586206	3.1135788	1.7599345	0.65003151	245.53125
0	FC(F)(F)C(C(=O)Nc1ccc(C)c(C)c1)C(F)(F)F	189	9	0.44444445	0.80000001	5	3.0472908	8.3607388	807	30	6	31	56.997013	1.8386133	11	7	0.22580644	6	31	1	7	0.22580644	24	0	10.485436	7.309401	5.4420767	3.6040592	0	299.21399	20	0	12	0	6	0	1	1	0	0	20	15.715178	8.0080719	8.9255571	4.5317106	0	0.4689956	5.321928	102	2.7109406	1.9161979	-1.9161979	0.21375753	0.16981696	32.291866	17.061544	0	8.6190128	12.949531	0	18.091003	66.422241	12.254904	0	71.451813	0	13.566921	0.13689101	0.82303697	0.64795548	0.054198314	0.17696303	0.35204455	0.12276472	208.10138	163.83278	13.703812	44.744347	89.012962	31.040535	1.919	-1.918	1.919	-1.918	0.21365294	0.16944735	0.82303697	0.64795548	0.054198314	0.17696303	0.35204455	0.12276472	208.10138	163.83278	13.703812	44.744347	89.012962	31.040535	0.21365294	0.16944735	18.049999	6.405827	5.0578513	14.324557	5.0172586	3.9234624	3.5935004	33.698723	20.861277	6.0477324	1	0	0	1	16	13.566921	0	0	5.6825762	202.41081	19.649082	0	3.9827399	0	38.788567	23.862217	0	10.781946	0	0	52.929554	0	159.16946	6.0145702	23.862217	89.760681	19.929829	6.37115	20.767498	52.929554	5.2587838	66.652031	29.1	0.95974386	252.84573	311.76443	3.1725199	4.735836	-222.36623	-1198.5986	-330.3045	-8.9923	8.9923	-0.31955001	37.602768	6.2956572	-10.089322	19.985655	0.022313073	-6.0325112	0.23742874	2.5384488	1.0905688	8.523263	30.074978	4.5161557	-221.01945	-1184.9305	-303.31595	-9.1812201	9.1812201	-0.57573003	0.77818352	3749.0627	3.5397322	4.9420142	-203.44659	-1152.2424	-341.34259	-9.0570898	9.0570898	-0.47869	460.18243	178.38097	281.80145	430.49988	29.682543	342.31308	540.49518	103.42049	198.18211	0.387631	0.612369	0.9354983	0.064501688	0.74386388	1.1745237	263.19769	1.2848696	0.038487755	3.470938	1.4680147	0.6809389	232.875
0	[nH0]1[nH0]c([nH0]2[nH]c(cc12)c1ccccc1)CC	189	9	0.44444445	0.80000001	5	2.8893394	7.6832824	435	22	14	28	40.566837	1.4488156	12	3	0.1	15	30	0	3	0.1	15	0	9.0128489	7.1712084	5.3667278	3.7986941	0	212.256	16	0	12	0	0	0	4	0	0	0	18	10.957819	8.2591486	7.8813415	5.0816817	0	0.58587331	5.1699252	86	1.6105801	1.1165391	-1.1165391	0.16787414	0.25934857	42.283146	32.291866	0	31.000139	0	0	0	2.2085397	80.022194	18.842079	0	0	3.8753545	0	0.98159182	0.4985109	0.018408196	0.018408196	0.5014891	0	206.64796	104.94817	3.8753545	3.8753545	105.57515	0	1.115	-1.117	1.115	-1.117	0.167713	0.259624	0.98159182	0.48802018	0.018408196	0.018408196	0.51197982	0	206.64796	102.73963	3.8753545	3.8753545	107.78369	0	0.167713	0.259624	11.111111	4.704	2.0799999	7.3354197	3.0098157	1.2997339	1.3798914	33.521515	15.758484	6.2766032	2	0	0	1	9	18.842079	0	0	9.4210396	142.27646	29.080677	0	2.2867701	0	34.489975	16.663008	0	2.3279202	18.868406	0	113.51674	0	33.326015	6.2151699	0	34.489975	16.663008	2.3279202	7.6576319	124.72751	0	33.326015	45.98	0.72387749	210.52333	293.22089	3.22506	7.1317434	-109.46468	-648.32373	172.78404	-8.4388103	8.4388103	-0.74829	45.622368	24.247345	1.9705567	21.20454	0.000470678	-1.8060071	-1.0339706	4.426003	0.087000445	-3.2220211	19.233984	7.0581002	-109.70721	-646.28131	112.28899	-8.5451202	8.5451202	-0.86592001	0.47699538	2121.7629	3.161684	7.3183475	-97.664482	-628.22058	127.49287	-8.6138096	8.6138096	-0.93221998	431.02896	258.44876	167.69609	427.81235	3.2166052	288.17038	187.31654	90.752663	100.85383	0.59960884	0.38905993	0.99253738	0.00746262	0.66856384	0.43457994	239.49287	0.9845897	0.027938845	3.1969216	1.5743736	0.53436279	215.57812
0	O=[N+]([O-])c1ccc2CCc3ccc(c1c23)C(=O)Cc1ccccc1	189	10	0.5	1	5	3.171725	8.8992586	1251	41	16	39	56.333878	1.4444584	15	4	0.095238097	17	42	2	4	0.095238097	23	0	12.989431	11.317472	7.9391437	7.1462646	0	317.34399	24	0	20	0	0	0	1	3	0	0	27	16.681435	13.104083	11.647867	9.5824833	0	0.44886449	5.7548876	132	1.509066	1.4363132	-1.4363132	0.19455442	0.20308086	48.757072	44.62505	0	8.458519	0	6.6995511	0	26.236786	98.03923	0	0	0	47.497971	0	0.80665439	0.61279094	0.16944547	0.19334562	0.38720906	0.023900151	226.11665	171.77399	47.497971	54.197521	108.54019	6.6995511	1.437	-1.4349999	1.437	-1.4349999	0.19415449	0.20348433	0.80665439	0.61279094	0.16944547	0.19334562	0.38720906	0.023900151	226.11665	171.77399	47.497971	54.197521	108.54019	6.6995511	0.19415449	0.20348433	17.415638	7.3188691	3.3599999	12.005493	4.9562454	2.246285	2.4792571	48.707893	18.612104	9.1534147	1	0	0	0	19	13.566921	0	0	0	206.9812	49.089119	0	4.2719102	0	12.773228	0	50.935009	36.604515	56.605217	0	163.93459	0	2.7567475	9.2486897	30.947832	0	50.935009	12.7423	7.9026761	215.39388	5.6876111	0	62.889999	0.74710917	280.31418	424.76254	4.8260002	7.1734743	-170.45134	-1212.5847	46.196812	-9.2723703	9.2723703	-1.30858	86.835381	16.319302	-1.4537402	47.847607	0.24526733	-6.1789293	0.9128347	6.4115734	1.1161262	15.098796	49.30135	6.4889364	-170.74368	-1202.9198	47.759029	-9.2416697	9.2416697	-1.41562	1.500968	4381.2271	3.7156324	7.1737871	-157.84274	-1188.8812	26.172689	-9.4002399	9.4002399	-1.44603	534.50385	294.7178	239.78609	452.62143	81.882454	423.50946	344.09302	54.931705	79.416435	0.5513857	0.4486143	0.84680665	0.15319338	0.79234123	0.64376152	324.08643	1.0491252	0.028523475	3.7588077	1.8580477	0.63482106	302.48438
0	O=C(Nc1ccccc1CCN(CCc1ccccc1NC(=O)C)C(=O)C)C	189	14	0.5	1	7	3.6571939	9.324688	2291	38	12	55	81.975548	1.4904646	27	14	0.25	12	56	3	14	0.25	41	0	16.619188	13.947229	9.3302422	6.8618073	0	381.47598	28	0	22	0	0	0	3	3	0	0	29	20.518297	15.526733	13.363081	8.8482075	0	0.38060221	5.8579812	134	1.8329918	2.3060341	-2.3060341	0.096330404	0.14823426	168.53835	34.123089	0	17.238026	38.848595	0	0	46.329514	73.529427	0	0	0	40.700764	0.27378201	0.80975538	0.38331878	0.097655736	0.19024464	0.61668122	0.092588902	339.75839	160.83348	40.974545	79.823135	258.74805	38.848595	2.302	-2.3050001	2.302	-2.3050001	0.096437879	0.1483731	0.80975538	0.38331878	0.097655736	0.19024464	0.61668122	0.092588902	339.75839	160.83348	40.974545	79.823135	258.74805	38.848595	0.096437879	0.1483731	24.271107	12.639889	8.7293386	18.288328	9.4171677	6.4515114	6.150866	62.429413	35.69059	11.112621	3	0	0	2	17	40.700764	0	0	11.365152	291.32639	52.247696	0	3.23704	0	54.922165	71.586647	36.879158	6.37115	37.736813	0	141.14548	0	105.49154	11.11534	71.586647	3.1243138	0	6.37115	41.534996	178.88228	52.655506	99.978043	78.510002	0.70363653	419.58154	542.14923	2.0699999	6.9257493	-206.87216	-1602.5322	-67.881569	-8.7129002	8.7129002	-0.1487	82.705956	20.602747	-7.6749725	51.712116	0.062050994	-3.8562808	1.1776112	7.1600385	0.67305297	1.9913923	59.387089	6.2215142	-207.3698	-1588.2529	-41.55727	-8.6962299	8.6962299	-0.28130001	1.1382399	8806.0801	4.8046055	7.0714922	-190.41454	-1572.2928	-85.034409	-8.6823702	8.6823702	-0.25871	702.37091	475.87131	226.49963	573.98517	128.38576	1095.4557	522.08167	249.37167	573.37408	0.67752135	0.32247865	0.81721091	0.1827891	1.5596541	0.74331331	433.61053	0.9860844	0.17268798	4.1568727	2.0005801	1.7274194	386.85938
0	[S+2]([O-])([O-])(N1C(C)C1c1ccccc1)c1ccc(C)cc1	189	11	0.45454547	0.83333331	6	3.1401644	8.3467722	809	31	12	37	57.262905	1.5476462	17	5	0.12820514	12	39	0	5	0.12820514	27	0	12.339308	9.850853	8.1079025	5.4314094	1	287.383	20	0	16	0	0	0	1	2	0	1	22	14.328063	11.250712	9.5148735	7.2708569	0	0.49991596	5.4594316	110	1.6302221	1.2349	-1.2349	0.2286009	0.19136868	75.030426	38.388474	0	0	0	4.1846013	0	47.674564	80.022194	0	0	32.016521	0	0	0.86945933	0.57592362	0.11545108	0.13054068	0.42407638	0.015089607	241.11566	159.71329	32.016521	36.201126	117.6035	4.1846013	1.237	-1.2359999	1.237	-1.2359999	0.2279709	0.19093852	0.86945933	0.57592362	0.11545108	0.13054068	0.42407638	0.015089607	241.11566	159.71329	32.016521	36.201126	117.6035	4.1846013	0.2279709	0.19093852	14.917356	5.6528926	2.6030245	12.594459	4.7273893	2.16172	2.9769454	45.09948	27.04052	8.1585655	2	0	0	0	16	32.016521	0	0	0	223.09413	10.105608	0	3.2246201	0	49.69025	10.622711	0	6.37115	1.5507339	0	158.78867	3.9819686	66.652031	7.8959799	48.171688	1.5185606	1.5507339	14.335087	0	158.78867	0	73.29277	37.150002	0.74796635	277.31677	384.21915	2.9690001	4.7777519	-144.06012	-1004.2181	21.60074	-9.7012901	9.7012901	-0.58069003	47.790668	13.211579	-2.2189975	32.274914	0.060034648	-4.4694734	-1.4835749	3.6823468	0.12525769	0.045368619	34.493912	5.8552594	-145.64209	-987.47827	139.67168	-9.6372995	9.6372995	-1.44373	1.3897614	2940.1292	3.1985464	4.4693565	-134.05086	-974.51404	6.9774599	-9.69137	9.69137	-0.56222999	499.25671	314.53088	184.72581	453.80362	45.453087	389.07471	228.32111	129.80507	160.7536	0.62999833	0.37000167	0.90895849	0.091041513	0.7793079	0.45732206	311.14761	1.0243671	0.08735095	3.1454298	1.9435118	0.92963791	280.54688
0	[Si](C)(C)(C)C1=C(Oc2c3ccccc3c3OC4CC(=O)OC4c3c2C1=O)CC(O[Si](C)(C)C(C)(C)C)C	189.5	14	0.5	1	7	3.5648298	10.167367	3883	72	10	75	109.34893	1.4579858	38	15	0.18987341	11	79	3	15	0.18987341	65	0	25.405155	19.955666	19.594536	8.050312	1	538.78699	37	0	29	0	0	0	0	6	0	0	41	27.076622	21.248194	17.098173	9.6935062	0	0.32703882	6.3575521	216	1.4516243	2.6135495	-2.6135495	0.10154825	0.13551238	150.99933	67.293892	27.860596	8.458519	0	14.708499	0	58.71682	165.21637	0	0	0	27.133842	12.259272	0.8984288	0.49437287	0.073957242	0.10157121	0.5056271	0.027613966	478.54553	263.32629	39.393112	54.101612	269.32083	14.708499	2.6099999	-2.6110001	2.6099999	-2.6110001	0.10153256	0.13558024	0.8984288	0.49437287	0.073957242	0.10157121	0.5056271	0.027613966	478.54553	263.32629	39.393112	54.101612	269.32083	14.708499	0.10153256	0.13558024	28.525877	9.8240147	5.0254798	26.681154	9.1711349	4.685041	6.6134181	91.950134	80.081863	15.77897	3	0	0	0	26	31.881845	0	0	0	417.66321	56.053844	0	7.1912999	21.999775	48.715508	53.213684	0	30.233366	5.2434282	0	75.718666	44.20546	286.55841	14.96165	64.138603	21.999775	0	41.507381	5.1459289	108.30955	13.433075	311.354	71.059998	0.72875023	532.64716	739.33014	3.9820001	4.8618569	-274.40714	-2635.8523	-254.13667	-8.6528997	8.6528997	-0.86992002	80.588768	36.772278	-5.4136152	49.858662	0.065828077	0.81857795	-41.63781	34.005733	0.38869953	1.5240793	55.272278	0							0.58864361	13527.686	5.0107555	4.2207251	-257.25284	-2587.3704	-290.14395	-8.5793304	8.5793304	-0.79672003	821.94879	561.67303	260.27576	746.22644	75.722389	1465.9667	679.57996	301.39731	786.38672	0.68334311	0.31665689	0.90787458	0.092125438	1.7835256	0.82679111	587.08221	1.0119847	0.080214843	4.6727924	2.4845154	1.3234388	532.40625
0	Clc1cc(Cl)c(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C(F)(F)F)c(Cl)c1	189.5	12	0.5	1	6	3.3822477	9.1142035	1649	44	11	34	70.651215	2.0779769	8	5	0.1388889	11	36	3	6	0.16666667	22	0	15.081042	7.7320509	8.0037603	3.4820509	0	423.61298	26	0	14	3	3	0	6	0	0	0	28	19.223249	8.8174725	12.074406	4.6488485	0	0.41210872	5.8073549	142	1.672129	1.9773916	-1.9773916	0.21968006	0.14334221	24.015455	21.835651	30.637129	29.080677	0	0	9.0455017	55.51239	88.745842	18.842079	45.146946	5.6825762	6.6511192	0	0.93621868	0.65806681	0.036795542	0.063781306	0.34193316	0.026985761	313.81616	220.58095	12.333695	21.379198	114.61441	9.0455017	1.977	-1.974	1.977	-1.974	0.21952453	0.14336373	0.93621868	0.65806681	0.036795542	0.063781306	0.34193316	0.026985761	313.81616	220.58095	12.333695	21.379198	114.61441	9.0455017	0.21952453	0.14336373	20.727041	7.7879934	4.3795042	17.876089	6.6749606	3.7368722	4.5893154	44.785343	17.574656	9.058445	4	0	0	1	14	33.945694	0	0	17.742489	223.91042	49.179329	0	6.4289999	32.897186	28.955841	0	0	0	50.111546	0	66.188118	0	205.82162	9.64044	0	113.43147	7.7595162	0	23.427902	85.826744	2.7567475	150.77194	80.919998	1.016683	335.19537	416.6618	4.81076	1.9253135	-247.93489	-1505.9452	9.8508301	-8.8195896	8.8195896	-1.4663	55.533985	10.439418	3.5528877	35.839169	0.03860056	-2.2598095	-0.57447225	3.6992769	0.81648999	6.0919909	32.286282	2.6287007	-244.83792	-1502.3485	-36.914001	-9.3242903	9.3242903	-1.645	0.55557084	8316.8535	4.4309301	2.1528003	-217.87633	-1457.099	-29.65589	-8.8415003	8.8415003	-1.5823801	578.94904	202.55054	376.3985	559.03583	19.913198	400.44241	743.01062	173.84796	342.56824	0.349859	0.650141	0.9656046	0.034395423	0.69167125	1.2833784	350.31155	1.3642931	0.025110522	3.811368	2.0530326	0.60396081	310.5
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C)c1ccc([N+](=O)[O-])cc1	189.5	17	0.47058824	0.8888889	9	3.7667558	10.61027	6074	77	28	67	117.18216	1.7489874	24	13	0.18309858	28	71	3	13	0.18309858	40	0	23.992247	17.71266	14.456198	9.2605247	0	600.60797	43	0	30	0	0	0	4	8	0	1	47	30.888176	20.405048	20.53895	12.610957	0	0.28994733	6.5545888	232	1.417159	3.767942	-3.767942	0.089503385	0.12373268	89.616631	98.567757	0	6.6995511	8.458519	26.042223	18.893101	105.26265	80.881119	0	9.4210396	0	61.064888	40.422638	0.71598601	0.54472023	0.18610293	0.28401396	0.4552798	0.097911045	390.44876	297.05234	101.48753	154.88138	248.27779	53.393845	3.7679999	-3.767	3.7679999	-3.767	0.089437366	0.12370586	0.71598601	0.54472023	0.18610293	0.28401396	0.4552798	0.097911045	390.44876	297.05234	101.48753	154.88138	248.27779	53.393845	0.089437366	0.12370586	34.337708	14.829238	7.2916665	25.017967	10.717286	5.2394361	6.2354584	82.519035	41.696968	15.783439	6	0	0	0	23	79.456665	0	0	0	334.81711	113.97326	0	5.29284	0	106.72655	17.879154	71.861267	62.365826	12.835588	0	240.75253	0	102.73479	15.29142	123.71574	38.036175	54.036476	14.641393	14.147891	229.36139	34.359333	106.85732	167.17999	0.81836784	545.33014	733.90961	4.7600002	11.100273	-335.90277	-3068.2627	39.999199	-9.4425898	9.4425898	-1.64496	99.442467	17.825199	-7.8649635	62.428589	0.136824	-17.875019	0.68055236	7.5418539	1.1491762	10.829449	70.293549	12.306523	-338.02347	-3027.1438	107.11133	-9.6835003	9.6835003	-1.69278	2.5646639	16748.09	5.2806463	11.392349	-307.86893	-3004.8511	-15.31188	-9.4860001	9.4860001	-1.63614	885.56622	500.27579	385.29047	694.75531	190.81093	1885.0392	1451.3892	114.98533	433.64999	0.56492192	0.43507808	0.78453231	0.21546771	2.1286259	1.6389391	577.17017	1.1471905	0.26467428	4.5571895	2.6378274	2.3445146	523.54688
0	O=C1NC(C)=C(C(=O)OCC)C(N1)c1ccc(O)c(OC)c1	189.5	10	0.5	1	5	3.073096	8.6596804	1003	36	6	40	65.605476	1.6401368	18	9	0.21951219	6	41	3	9	0.21951219	32	0	12.596715	9.5165081	6.798193	4.022491	0	306.31799	22	0	15	0	0	0	2	5	0	0	23	16.275656	10.447229	10.472764	5.0841169	0	0.4530769	5.523562	110	2.1318123	2.3487728	-2.3487728	0.13666679	0.15210865	57.289524	58.694267	16.917038	17.238026	10.324173	14.708499	17.440542	64.213699	12.254904	0	0	13.566921	13.566921	13.048835	0.73273301	0.37719077	0.12993029	0.26726702	0.62280923	0.13733672	226.60747	116.65128	40.182674	82.655891	192.61208	42.473213	2.348	-2.349	2.348	-2.349	0.13671209	0.15197957	0.73273301	0.37719077	0.12993029	0.26726702	0.62280923	0.13733672	226.60747	116.65128	40.182674	82.655891	192.61208	42.473213	0.13671209	0.15197957	18.340265	8.203125	4.3083901	14.425564	6.3731003	3.3173897	4.1788893	44.612274	26.745726	7.9699798	3	0	0	3	10	27.133842	0	0	11.365152	175.07591	60.773144	13.566921	1.6873	72.406616	12.57542	34.862103	20.926258	3.185575	41.326191	0	52.929554	3.9819686	101.0011	7.85112	58.724319	36.385113	36.0215	23.596722	0	52.929554	33.501678	102.0359	96.889999	0.77802622	309.26337	393.71164	1.4069999	3.4763825	-181.44075	-1240.8296	-159.17801	-8.8595505	8.8595505	-0.086719997	56.352875	16.463552	-5.634007	33.603466	0.13735749	-6.3724208	0.6509946	2.9696925	0.85868901	2.5278144	39.237473	3.1641347	-182.04646	-1230.3759	-167.5321	-8.7575798	8.7575798	-0.20675001	0.72854292	3501.1584	3.3808012	3.5392804	-166.84767	-1216.7588	-169.12712	-8.9821796	8.9821796	-0.19424	534.41046	382.51245	151.89799	411.92813	122.48232	898.13922	356.80841	230.61446	541.33087	0.7157653	0.2842347	0.77080852	0.22919147	1.6806169	0.66766733	324.10461	1.0725068	0.27421674	2.8002555	2.1152108	1.4663737	285.60938
0	O=[N+]([O-])c1ccc(NN=C(C)C=C(C)C=Cc2ccccc2)c([N+](=O)[O-])c1	189.5	16	0.5	1	8	3.7984159	9.1813831	2238	37	12	45	75.364113	1.6747582	18	9	0.19565217	12	46	5	12	0.26086956	29	0	14.825487	11.350853	8.0114756	6.1367512	0	366.37698	27	0	19	0	0	0	4	4	0	0	28	19.81119	13.242276	12.863081	8.5705166	0	0.39086518	5.8073549	130	1.6794826	2.0153594	-2.0153594	0.14726752	0.12817927	37.847221	73.929771	6.6995511	8.6190128	0	13.399102	0	66.422241	85.784325	0	3.8753545	9.4210396	67.862099	0	0.75744313	0.62420487	0.20671694	0.24255686	0.37579513	0.035839919	283.17749	233.36507	77.283134	90.682236	140.49466	13.399102	2.0150001	-2.0139999	2.0150001	-2.0139999	0.14739454	0.12810327	0.78264254	0.62420487	0.18151754	0.21735746	0.37579513	0.035839919	292.59851	233.36507	67.862099	81.2612	140.49466	13.399102	0.14739454	0.12810327	23.280613	11.869978	8.0995131	16.069223	8.0660925	5.4401374	4.8005872	53.050274	22.849726	10.052632	1	0	0	1	17	9.4210396	0	0	9.4210396	245.18349	94.660301	0	4.9505	0	34.816208	0	101.87002	3.185575	19.848583	0	176.43184	17.643185	74.922272	10.57155	14.171232	16.663008	101.87002	6.37115	26.158472	176.43184	20.399931	66.652031	116.03	0.77006245	373.85971	475.7757	5.0939999	8.852747	-207.31441	-1425.7708	121.42377	-9.2108498	9.2108498	-1.5772001	93.860458	19.415806	-10.142087	52.192654	0.12463257	-9.8859968	2.0822778	5.2892027	4.4456272	14.75588	62.334743	7.254817	-207.75734	-1414.0548	137.20296	-9.5269804	9.5269804	-1.62212	1.0816649	10242.955	5.2874775	8.5563984	-188.37108	-1395.6027	91.255318	-9.2563496	9.2563496	-1.61676	631.46106	326.2352	305.22583	467.97464	163.4864	657.36395	614.72485	21.009369	42.639103	0.51663554	0.48336446	0.74109817	0.2589018	1.0410206	0.97349608	383.32803	1.0577943	0.030678384	4.8547611	1.603388	0.85032338	346.35938
0	O=C1NC(C)=C(C(=O)OCC)C(N1)C	189.5	8	0.5	1	4	2.6468761	7.323895	297	20	0	28	46.018757	1.643527	14	6	0.21428572	0	28	3	6	0.21428572	25	0	8.509202	6.2844572	4.5128551	2.5731323	0	198.222	14	0	9	0	0	0	2	3	0	0	14	10.715178	6.5938582	6.5577493	2.8618073	0	0.59167278	4.8073549	66	2.5864203	1.5663831	-1.5663831	0.20476596	0.21149293	45.088024	33.101952	0	17.238026	0	14.708499	17.440542	56.243034	0	0	0	13.566921	13.566921	2.7775381	0.70963365	0.40309656	0.13994843	0.29036635	0.59690344	0.15041792	151.67104	86.154411	29.911381	62.060421	127.57704	32.14904	1.564	-1.566	1.564	-1.566	0.20524296	0.21136653	0.70963365	0.40309656	0.13994843	0.29036635	0.59690344	0.15041792	151.67104	86.154411	29.911381	62.060421	127.57704	32.14904	0.20524296	0.21136653	12.071428	5.1855955	2.994329	9.8804483	4.1733217	2.3787711	2.9453065	29.781101	20.456898	5.1413097	2	0	0	2	6	27.133842	0	0	11.365152	119.19192	41.352348	0	0.5248	36.0215	12.57542	38.844074	20.926258	0	5.9423227	0	0	0	123.84026	5.0462399	58.724319	0	36.0215	9.9242916	0	0	33.501678	99.978043	67.43	0.76370186	213.73146	259.55417	0.27700001	3.3082049	-117.97685	-662.84821	-109.21496	-9.4157495	9.4157495	-0.1116	30.343931	12.914026	-5.1370082	12.749358	0.10048234	-3.9750664	0.27608055	1.0608979	0.56316465	3.2430854	17.886366	3.0468729	-118.41449	-656.80322	-113.06342	-9.7081404	9.7081404	-0.29815	0.49381694	1373.6038	2.6324177	3.0997865	-107.9193	-647.36865	-125.39436	-9.2895803	9.2895803	-0.2802	396.42984	258.35654	138.0733	289.84979	106.58004	404.06961	216.22281	120.28322	187.8468	0.65170807	0.34829193	0.73115027	0.2688497	1.0192714	0.54542518	222.1552	1.034933	0.19972628	2.1991663	1.6760309	0.98282385	191.53125
0	N(c1ccc(cc1)c1ccccc1)=C(Nc1ccc(cc1)c1ccccc1)CNc1ccc(cc1)c1ccccc1	189.5	19	0.47368422	0.89999998	10	4.0946674	10.430109	6762	61	36	72	86.478378	1.2010887	31	9	0.11688311	36	77	1	10	0.12987013	40	0	22.742777	21.295565	13.850472	12.299706	0	529.68701	41	0	38	0	0	0	3	0	0	0	46	27.693813	25.572493	20.297958	17.756718	0	0.30615681	6.523562	214	0.9707728	2.3866875	-2.3866875	0.06998723	0.14347021	13.399102	143.58807	19.809576	8.6190128	0	0	0	86.780663	257.353	0	0	5.6825762	0.13689101	0.13689101	0.98887712	0.65375578	0.011122865	0.011122865	0.34624419	0	529.54938	350.09	5.956358	5.956358	185.41576	0	2.385	-2.388	2.385	-2.388	0.070020966	0.14321607	0.98887712	0.65375578	0.011122865	0.011122865	0.34624419	0	529.54938	350.09	5.956358	5.956358	185.41576	0	0.070020966	0.14321607	31.00189	16.350443	9.2549267	20.876627	10.892438	6.1180935	5.546277	90.850586	36.529415	16.937288	1	0	0	2	34	5.6825762	0	0	11.365152	460.3801	31.289217	0	9.9418001	0	38.349422	0	18.439579	0	16.78553	0	495.47943	0	8.2702427	17.48414	0	16.78553	0	0	63.405193	476.36597	20.767498	0	36.419998	0.66658837	535.50574	794.62384	10.252	1.2991093	-256.25589	-2347.7083	194.40086	-8.2924404	8.2924404	-0.15617	155.19185	15.85488	-2.1614497	99.087624	0.051854543	-0.93008119	-0.95642757	11.706125	0.81818348	29.447796	101.24908	1.9626477	-256.45084	-2330.9814	189.9696	-8.4279404	8.4279404	-0.17325	0.30061308	21402.941	6.3566322	1.7755566	-236.92348	-2310.2844	174.93259	-8.3906498	8.3906498	-0.26412001	952.47369	534.32239	418.15131	951.10651	1.3672097	1274.3589	998.54529	116.17109	275.8136	0.5609839	0.4390161	0.99856454	0.00143543	1.3379465	1.0483705	595.1839	0.94616002	0.037878126	5.5394068	3.5640376	1.0780962	559.82812
0	O=C1Oc2ccccc2C(N)=C1CN1CCCCC1	189.5	10	0.5	1	5	3.0336707	8.2023687	688	30	6	37	55.087765	1.4888586	18	3	0.07692308	6	39	2	3	0.07692308	31	0	10.893103	9.052042	6.7806344	4.9309034	0	258.32098	19	0	15	0	0	0	2	2	0	0	21	13.242276	9.957819	9.2540197	6.0580783	0	0.51875818	5.3923173	100	1.6317543	1.465651	-1.465651	0.20300686	0.20557825	73.285049	27.728603	17.238026	0	0	14.708499	0	56.042179	45.466026	0	0	0	16.070677	6.6511192	0.85446453	0.48302779	0.08834628	0.14553548	0.51697224	0.057189196	219.75989	124.23	22.721796	37.430294	132.96017	14.708499	1.47	-1.465	1.47	-1.465	0.20272109	0.20546076	0.85446453	0.48302779	0.08834628	0.14553548	0.51697224	0.057189196	219.75989	124.23	22.721796	37.430294	132.96017	14.708499	0.20272109	0.20546076	13.959184	6.1854935	3.0295858	10.784314	4.7046518	2.2762933	2.6703391	42.206272	23.871725	7.3567262	2	0	0	1	12	13.566921	0	0	17.742489	175.97507	32.370327	0	1.7613	43.897076	10.869778	23.862217	55.318733	3.185575	3.185575	0	73.329483	56.605217	5.2434282	7.3475399	23.862217	14.124202	0	11.614578	35.653934	127.17796	63.064198	0	55.560001	0.71864998	257.19019	359.45312	2.4159999	6.6916342	-139.75203	-938.84967	-36.674671	-8.7986002	8.7986002	-0.63661999	59.96352	22.271809	1.8736852	43.168518	0.018029694	-3.5862606	1.0101398	3.7629206	0.32744417	-10.267897	41.294834	5.5394878	-140.10918	-931.80988	-35.094559	-9.1081896	9.1081896	-0.91122001	0.80051255	2976.2791	3.3943527	6.5240402	-128.63745	-919.82898	-45.846699	-8.6893396	8.6893396	-0.71744001	480.14517	329.4295	150.71565	419.87756	60.26762	484.26138	220.79843	178.71385	263.46295	0.686104	0.31389603	0.87448043	0.12551957	1.0085728	0.45985767	282.63116	1.0087585	0.080150276	3.4365544	1.433903	0.97291684	256.07812
0	Clc1cccc(Cl)c1C(C#N)c1[nH0][nH0]c(Sc2ccccc2)cc1	189.5	13	0.46153846	0.85714287	7	3.4644482	8.8524523	1443	37	18	35	59.657619	1.7045034	11	5	0.13513513	18	37	0	5	0.13513513	18	1	14.685025	9.850853	8.6608686	5.4314094	0	372.27899	24	0	18	2	0	0	3	0	0	1	26	16.940947	11.819627	11.685872	7.6910715	0	0.43739632	5.7004399	122	1.505975	1.208195	-1.208195	0.1025805	0.16183807	15.432633	73.918304	8.6756124	0	0	0	0	73.529427	127.94413	9.4210396	27.163528	0	0	0	1	0.70832783	0	0	0.2916722	0	336.08466	238.05812	0	0	98.02655	0	1.209	-1.209	1.209	-1.209	0.1025641	0.16211745	1	0.70832783	0	0	0.2916722	0	336.08466	238.05812	0	0	98.02655	0	0.1025641	0.16211745	18.781065	9.087347	4.8034024	15.410436	7.3883252	3.8795998	4.7440548	49.574722	17.125277	10.155612	3	0	0	0	19	36.584568	0	0	0	274.95013	15.375164	0	5.4146838	0	33.326015	0	47.661102	5.9423227	2.6726406	4.4107962	183.43306	0	110.51683	9.7195997	0	64.385368	2.6726406	26.954865	7.0012131	176.43184	0	110.51683	49.57	0.83845007	336.08466	444.00854	6.0970001	2.5953827	-174.14389	-1161.1021	135.30334	-8.6137199	8.6137199	-0.61333001	66.858177	8.9446335	-1.0034707	47.789013	0.02274037	-1.360198	-1.4312191	7.7233696	0.4573302	3.8096385	48.792484	2.511513	-174.02684	-1153.9934	117.50099	-9.3042097	9.3042097	-0.86010998	0.26167959	5860.6074	3.9676838	2.5264246	-156.31395	-1129.1809	144.56729	-9.0989199	9.0989199	-0.96064001	588.24744	233.3672	354.88022	588.24744	0	282.14093	429.05017	121.51302	146.90924	0.39671606	0.60328394	1	0	0.47962973	0.7293703	354.40607	1.1401021	0.11887842	3.6343949	1.9987311	1.253094	326.53125
0	N1c2ccccc2NC11CCCC1	190	6	0.33333334	0.5	4	2.4236424	7.1018515	222	17	6	27	35.025246	1.2972313	14	0	0	6	29	0	0	0	23	0	7.6378284	6.6378284	5.0344572	4.0344572	0	174.24699	13	0	11	0	0	0	2	0	0	0	15	8.7257681	7.3115549	6.3805399	4.8569369	0	0.67461002	4.9068904	74	1.7566872	0.88276923	-0.88276923	0.14672838	0.30376589	47.52219	17.061544	17.238026	0	0	0	0	41.912434	41.912434	0	0	0	0.27378201	0	0.99834991	0.50686139	0.00165008	0.00165008	0.49313861	0	165.64662	84.098648	0.27378201	0.27378201	81.821762	0	0.88599998	-0.88200003	0.88599998	-0.88200003	0.14672686	0.30385488	0.99834991	0.50686139	0.00165008	0.00165008	0.49313861	0	165.64662	84.098648	0.27378201	0.27378201	81.821762	0	0.14672686	0.30385488	8.3199997	3	1.3333334	6.8371387	2.4213037	1.0597714	1.2734454	30.895102	16.624899	5.2187729	0	0	0	2	9	0	0	0	11.365152	126.46796	13.399102	0	2.7943001	0	36.0215	0	0	0	0	0	70.572739	75.473625	5.513495	5.4886398	0	0	0	0	41.534996	146.04636	0	0	24.059999	0.68119007	165.92041	255.79791	3.063	2.2516761	-87.357857	-516.40405	40.561588	-7.9036102	7.9036102	0.68093002	54.871544	25.658611	-1.9268458	15.936032	0.0000835	0.23754112	0.038855523	1.7313795	2.1514018	11.506584	17.862879	1.8996981	-87.561722	-515.4433	24.10812	-8.0701704	8.0701704	0.44174999	0.015885411	1163.853	2.5844398	2.0181549	-79.956047	-503.77145	20.59425	-7.89393	7.89393	0.54575998	378.44693	273.76242	104.68452	377.53278	0.9141643	242.55351	92.331741	169.07791	150.22177	0.7233839	0.2766161	0.9975844	0.002415568	0.64091814	0.2439754	208.19081	0.93024755	0.11536486	2.6485627	1.2282054	0.89959496	187.3125
0	BrC1C(=O)CCC2(C)C1CCC1C3CCC(C(C)CCC(=O)O)C3(C)CCC12	190	14	0.5	1	7	3.4695323	9.3133774	1943	57	0	65	83.910149	1.2909253	37	8	0.11764706	0	68	2	8	0.11764706	66	0	19.340191	16.11252	12.483511	10.717763	1	453.461	28	1	24	0	0	0	0	3	0	0	31	20.26722	16.26722	13.181211	10.871811	0	0.39893496	5.9541965	160	1.5189383	1.7636503	-1.7636503	0.14719276	0.18783051	170.95653	0	8.458519	0	10.324173	14.708499	0	69.610504	99.867882	0	0	0	27.133842	7.7675405	0.85340011	0.49991691	0.08536946	0.14659986	0.50008309	0.061230402	348.89343	204.37978	34.901382	59.934055	204.44771	25.032671	1.766	-1.761	1.766	-1.761	0.14722537	0.18796138	0.85340011	0.49991691	0.08536946	0.14659986	0.50008309	0.061230402	348.89343	204.37978	34.901382	59.934055	204.44771	25.032671	0.14722537	0.18796138	21.240376	7.6018324	3.3525095	21.661507	7.7583194	3.4233291	6.0020318	72.36734	43.654659	11.515002	3	0	0	2	23	13.566921	0	0	0	305.4386	23.167019	27.133842	6.0886998	0	13.433075	52.004757	25.385227	26.464777	0	0	0	188.68405	145.93214	11.43558	47.724434	0	51.850002	4.2803254	0	188.68405	13.433075	145.93214	54.369999	0.77583736	408.82748	584.47943	6.1420002	3.5748906	-212.49078	-1923.928	-183.44803	-10.47458	10.47458	-0.13507999	102.32107	23.670874	-2.0713539	47.390285	0.11869146	-6.0998559	0.96279037	12.645651	0.13811427	17.532776	49.461639	3.2462885	-212.8382	-1886.8971	-115.13077	-10.87263	10.87263	-0.36590999	0.64815587	9986.0479	4.6927438	3.4593678	-201.72781	-1902.3051	-179.22069	-10.7323	10.7323	-0.92848003	619.49286	384.67767	234.8152	494.28189	125.21099	679.34076	413.50955	149.86247	265.83121	0.62095577	0.37904423	0.79788148	0.20211855	1.0966079	0.66749686	431.75046	1.0857278	0.12299287	3.6369352	1.6995357	1.2754855	417.65625
0	BrC(=NNc1ccccc1)c1ccccc1	190	10	0.5	1	5	3.0992393	7.6620827	496	19	12	27	40.2225	1.4897221	11	3	0.10714286	12	28	1	4	0.14285715	15	0	10.184677	7.2735028	5.7505612	4.0713673	0	275.14899	16	1	13	0	0	0	2	0	0	0	17	11.217332	8.8031187	7.8601732	5.9663267	0	0.56510133	5.0874629	76	1.6459266	0.95035774	-0.95035774	0.16296291	0.19781585	8.9080906	42.653858	6.7432194	8.6190128	0	0	0	68.134659	98.03923	0	13.296394	0	0	0	1	0.72838598	0	0	0.27161399	0	246.39447	179.47028	0	0	66.924187	0	0.95099998	-0.94999999	0.95099998	-0.94999999	0.16298632	0.19789474	1	0.72838598	0	0	0.27161399	0	246.39447	179.47028	0	0	66.924187	0	0.16298632	0.19789474	12.456747	6.6666665	4.0767999	10.002202	5.2682672	3.1831734	3.2933919	35.464722	13.975277	7.0150652	1	0	0	1	12	9.4210396	0	0	9.4210396	203.91833	13.442771	0	3.8552001	0	20.514505	0	0	3.185575	16.663008	0	176.43184	0	48.710842	7.1970701	0	16.663008	0	3.185575	20.644976	176.43184	2.626277	45.954094	24.389999	0.85400259	246.39447	322.18753	4.7870002	0.77873296	-111.91914	-619.85071	99.620972	-8.3540096	8.3540096	-0.39520001	55.450821	7.9981408	1.017349	39.732456	0.000208058	-1.3049717	0.62103361	3.328532	0.28679723	3.7704494	38.715107	1.1497935	-111.77111	-619.57227	90.591499	-8.63799	8.63799	-0.52683997	0.054152459	3091.7339	3.3521008	0.79822868	-103.44657	-605.67889	96.152489	-8.6402998	8.6402998	-0.64840001	460.7435	200.06216	260.68134	460.7435	0	190.25912	247.64725	60.619152	57.38813	0.43421593	0.56578404	1	0	0.41293937	0.53749484	256.27917	1.1382287	0.00000095	3.6654449	1.5602024	0.003572306	241.73438
0	S(C)C1N=NC(N)=C1C#N	190	5	0.40000001	0.66666669	3	2.1508632	6.3392239	114	12	0	16	28.880585	1.8050365	6	4	0.25	0	16	2	4	0.25	13	1	6.1965222	3	3.7966127	0.75	0	154.19701	10	0	5	0	0	0	4	0	0	1	10	7.5604777	3.4391575	4.7912235	1.0749149	0	0.72192812	4.321928	46	2.5050187	0.91848171	-0.91848171	0.17461278	0.41536108	12.796158	0	31.183659	28.428589	0	0	0	20.72374	9.4210396	19.760618	27.163528	0	0	6.6511192	0.95739973	0.53622544	0.042600304	0.042600304	0.46377456	0	149.47733	83.720047	6.6511192	6.6511192	72.408409	0	0.912	-0.91299999	0.912	-0.91299999	0.2258772	0.31106243	0.90183252	0.53622544	0.042600304	0.098167449	0.46377456	0.055567149	140.80171	83.720047	6.6511192	15.326733	72.408409	8.6756124	0.2258772	0.31106243	8.1000004	3.4082839	1.550173	6.3844686	2.6068909	1.1566657	1.6643615	20.100758	9.4992418	3.9265237	2	0	0	2	4	27.163528	0	0	27.163528	73.653175	19.866175	0	-0.26801601	50.785416	2.3279202	0	47.661102	0	52.661663	0	0	0	32.21954	4.09131	0	47.722363	17.888229	20.909227	32.897186	0	2.3279202	63.910713	74.199997	0.8736586	156.12845	175.34195	2.3800001	1.0879362	-74.952232	-323.25894	110.89005	-8.9025002	8.24582	-5.0929899	21.094273	17.598221	-0.74543434	2.1915495	0.0000541	-3.6599338	-1.0686624	0.83281499	0.97813731	1.5402954	2.9369838	2.0769172	-76.562515	-324.74234	82.139687	-9.5187397	8.9745197	-5.6665001	0.12754193	816.26013	2.3083439	2.2424269	-65.112991	-306.17465	108.74214	-9.1230698	8.54597	-5.4815302	324.7262	161.39873	163.32748	305.90866	18.817533	147.19565	149.118	1.92875	1.9223475	0.4970302	0.5029698	0.94205105	0.057948921	0.45329154	0.45921144	164.08443	1.0970231	0.017203726	2.4947548	1.2512181	0.32721946	139.64062
0	O=C(Nc1ccccc1c1o[nH0]c(c2ccccc2)c1c1ccccc1)C	190	11	0.45454547	0.83333331	6	3.2365952	9.2637672	1717	42	23	45	64.032814	1.4229515	18	6	0.125	23	48	1	6	0.125	24	0	14.846614	13.082904	8.7131472	7.3987174	0	354.409	27	0	23	0	0	0	2	2	0	0	30	18.639618	15.518297	13.237184	10.52684	0	0.41024774	5.9068904	142	1.5385653	1.8294005	-1.8294005	0.12143307	0.19316122	35.960915	68.623497	6.6995511	17.077532	12.949531	0	0	26.718348	157.94411	0	0	0	13.566921	6.0392504	0.90579391	0.59108984	0.05673416	0.094206072	0.40891016	0.037471913	313.02396	204.26863	19.606171	32.555702	141.31102	12.949531	1.83	-1.829	1.83	-1.829	0.12131148	0.19300164	0.90579391	0.59108984	0.05673416	0.094206072	0.40891016	0.037471913	313.02396	204.26863	19.606171	32.555702	141.31102	12.949531	0.12131148	0.19300164	20.280001	9.6668653	4.7755103	13.445913	6.2983947	3.071192	3.1365805	56.286274	23.211725	10.712671	2	0	0	1	19	24.452183	0	0	5.6825762	259.56152	40.709511	0	5.6339998	0	42.866131	23.862217	0	0	9.7341213	0	267.95245	0	36.082764	10.71147	33.596336	19.596598	0	0	41.715366	247.00458	5.2587838	33.326015	55.130001	0.71221536	345.57965	497.61493	5.2399998	3.769222	-184.00374	-1418.5787	86.434998	-8.8190298	8.8190298	-0.57994998	78.256889	5.8088636	-1.6113563	52.247597	0.009803331	-2.1532815	0.88254642	5.4338222	0.26267326	13.874261	53.858952	4.5040383	-184.31831	-1409.7417	52.581219	-9.1870499	9.1870499	-0.49821001	0.9384321	5337.9082	3.8809066	3.430995	-169.57013	-1392.6959	73.874939	-8.79389	8.79389	-0.78064001	621.08777	368.32928	252.75847	569.92322	51.164555	674.0426	462.29523	115.57081	211.74734	0.59303904	0.40696096	0.91762108	0.082378946	1.0852615	0.7443316	380.95941	1.0072908	0.12983103	3.371599	2.3918164	1.214857	351.84375
0	O=C(NNc1ccccc1)C=CC	190	9	0.44444445	0.80000001	5	2.9414527	7.0460582	290	13	6	25	37.857574	1.514303	12	5	0.2	6	25	2	6	0.23999999	17	0	7.4497004	6.0414519	4.0641665	3.1100423	1	176.21899	13	0	10	0	0	0	2	1	0	0	13	9.5186615	7.1044478	6.3256984	4.4318519	0	0.6193822	4.7004399	56	2.0462742	1.1478252	-1.1478252	0.22547205	0.24656124	19.495708	29.857702	0	17.238026	0	12.949531	0	55.51239	49.019615	0	0	3.8753545	17.442276	0	0.833161	0.61273319	0.10379068	0.16683899	0.38726684	0.063048311	171.12344	125.84963	21.317631	34.267162	79.54097	12.949531	1.148	-1.146	1.148	-1.146	0.22560975	0.2469459	0.833161	0.55306685	0.10379068	0.16683899	0.44693315	0.063048311	171.12344	113.59473	21.317631	34.267162	91.795876	12.949531	0.22560975	0.2469459	11.076923	6.4533334	4.6875	7.8401842	4.4210858	3.1228638	2.6663175	28.603516	14.076484	5.3005209	1	0	0	2	8	13.566921	0	0	18.842079	140.06792	19.649082	0	1.7058001	17.888229	23.147013	23.862217	0	0	0	0	123.50229	0	36.082764	5.3021402	23.862217	0	17.888229	0	20.644976	123.50229	5.2587838	33.326015	41.130001	0.69479871	205.39061	253.62596	1.738	3.5508254	-94.451981	-490.7655	30.289579	-8.7530899	8.7530899	0.007950001	38.943214	11.068639	0.98877817	22.570843	0.16216603	-2.679024	-0.30661845	1.4861218	0.72236747	3.9620657	21.582064	3.0835481	-94.675407	-489.06143	28.18038	-8.8195801	8.8195801	-0.09505	0.49210969	1691.2656	3.0979867	3.3351014	-86.135551	-477.36487	24.13739	-8.6846399	8.6846399	-0.10167	410.23111	228.56128	166.80589	359.86151	50.369614	262.38834	191.15955	61.755386	71.228798	0.55715245	0.40661442	0.87721652	0.1227835	0.63961101	0.46598014	222.14458	0.9365567	0.016607214	3.2457333	1.442459	0.41827434	188.15625
0	O=C(O)C(=NNc1cccc(NN=C(CC)C(=O)O)c1)CC	190	12	0.5	1	6	3.4817188	8.6002531	1245	29	6	40	68.515503	1.7128876	18	12	0.30000001	6	40	4	14	0.34999999	30	0	12.328965	8.7236147	6.6925764	4.4426875	0	306.32199	22	0	14	0	0	0	4	4	0	0	22	16.53517	9.7067423	10.472764	5.5303698	0	0.43949699	5.4594316	100	2.3246446	2.2185667	-2.2185667	0.13826394	0.14719382	56.052963	17.061544	13.399102	17.238026	20.648346	0	29.416998	54.167339	49.750259	0	26.592789	0	27.133842	15.535081	0.71640575	0.52960634	0.13048749	0.28359425	0.47039366	0.15310676	234.26202	173.17931	42.668922	92.734268	153.81699	50.065342	2.2190001	-2.22	2.2190001	-2.22	0.13835061	0.14729729	0.71640575	0.52960634	0.13048749	0.28359425	0.47039366	0.15310676	234.26202	173.17931	42.668922	92.734268	153.81699	50.065342	0.13835061	0.14729729	20.045454	10.714286	7.421875	14.963726	7.8777833	5.3972082	5.3582268	44.250275	22.913727	8.0790901	6	0	0	6	8	18.842079	0	0	18.842079	153.66786	56.215202	54.267685	2.2116001	0	56.78088	47.724434	50.770454	0	33.326015	0	70.572739	37.736813	72.165527	8.4411001	47.724434	33.326015	50.770454	0	41.289951	108.30955	21.004423	66.652031	123.38	0.77833742	326.99628	393.55939	2.2290001	4.8448086	-179.8895	-1141.2394	-79.109879	-8.8247404	8.8247404	-0.52657002	72.839386	20.301268	2.1503131	35.702408	0.34451529	-2.8584197	0.11072098	2.0080962	3.1159625	14.372378	33.552097	3.5550697	-180.45312	-1135.6194	-91.176842	-8.84445	8.84445	-0.47558999	0.69334614	5774.9888	4.3419666	4.1015272	-162.98659	-1112.4315	-89.078773	-8.9417696	8.9417696	-0.53353	571.83429	325.03323	246.80107	408.12131	163.71301	721.24878	547.89838	78.232185	173.35042	0.56840461	0.43159541	0.71370548	0.28629449	1.2612898	0.9581418	335.71652	1.0772946	0.035442848	4.2635145	1.8503442	0.80266076	284.34375
0	OCC1OC([nH0]2c[nH0]c3c2[nH0]c[nH0]c3N)C=C1	190	9	0.44444445	0.80000001	5	2.9070592	7.8708148	502	25	9	28	49.72327	1.775831	11	4	0.13333334	10	30	1	4	0.13333334	19	0	8.8928747	5.6712084	5.1699772	1.9082483	0	233.231	17	0	10	0	0	0	5	2	0	0	19	11.828063	6.4222851	8.2920246	2.3914115	0	0.56150466	5.2479277	92	1.6569073	2.0631466	-2.0631466	0.10155377	0.19006574	0	40.54361	91.037697	20.586502	10.324173	0	0	12.254904	12.254904	0	0	17.047728	6.6511192	10.271297	0.79954779	0.26464877	0.15373059	0.20045224	0.7353512	0.046721648	176.67761	58.479954	33.970142	44.294315	162.49197	10.324173	2.0639999	-2.062	2.0639999	-2.062	0.10174418	0.19010669	0.79954779	0.26464877	0.15373059	0.20045224	0.7353512	0.046721648	176.67761	58.479954	33.970142	44.294315	162.49197	10.324173	0.10174418	0.19010669	12.055402	4.9382715	2.1717451	8.8638706	3.5546267	1.5368813	1.8533971	32.038723	19.221277	5.9489956	5	0	0	2	7	19.551485	0	0	17.742489	124.66455	29.080677	13.566921	-0.050099999	58.282413	52.25568	17.468536	20.926258	0	0	0	72.716873	6.0398216	2.3279202	5.99822	10.999887	77.640907	0	12.508471	6.187367	101.75462	20.926258	0	99.080002	0.81890094	220.97192	284.80975	-0.52894002	3.2944665	-134.64194	-792.57825	33.529919	-8.6299801	8.6299801	-0.00507	31.906662	13.584276	-0.98366171	17.079054	0.004497726	-4.4230924	0.22155716	1.7277128	0.40594336	-0.7104367	18.062716	3.9052246	-135.01292	-790.40479	-7.2477198	-8.91889	8.91889	-0.21610001	0.73528546	2142.7019	3.0310128	3.6729131	-119.31877	-768.41351	-1.89219	-8.7252197	8.7252197	-0.32435	416.79187	316.51178	100.28008	324.82416	91.967728	653.28033	206.77753	216.2317	446.50281	0.75940013	0.2405999	0.77934378	0.22065625	1.5674018	0.496117	240.8423	1.1168562	0.060573421	3.0287132	1.4516706	0.74541688	208.82812
0	Nc1[nH0]c[nH0]c2[nH0]([nH0]c(C)c21)C	190	5	0.40000001	0.66666669	3	2.1544609	6.9005852	172	18	9	21	32.448215	1.5451531	9	3	0.13636364	10	22	0	3	0.13636364	12	0	6.9435549	4.5773501	3.5967138	1.25	0	163.18399	12	0	7	0	0	0	5	0	0	0	13	8.7151785	5.0165076	5.6983771	1.5773503	0	0.68129086	4.7004399	64	2.1667755	1.1691202	-1.1691202	0.13937461	0.24473336	48.831005	8.9080906	53.930901	11.190562	0	0	0	18.747677	0	0	9.4210396	11.365152	6.6511192	0	0.89342356	0.27321032	0.10657644	0.10657644	0.72678965	0	151.02928	46.18499	18.016272	18.016272	122.86056	0	1.166	-1.169	1.166	-1.169	0.13979417	0.24465355	0.89342356	0.27321032	0.10657644	0.10657644	0.72678965	0	151.02928	46.18499	18.016272	18.016272	122.86056	0	0.13979417	0.24465355	8.5917158	3.0470915	1.3313609	5.9037867	2.0135272	0.85287791	0.99061954	23.821136	13.798863	4.3949614	3	0	0	1	4	20.786192	0	0	17.742489	90.306969	29.080677	0	0.61312002	32.897186	52.010635	0	0	2.7567475	0	0	21.073803	0	68.551125	4.5734401	0	52.010635	0	2.7567475	6.6161942	49.682716	0	66.223206	69.620003	0.77219683	169.04555	211.32437	-0.66346997	2.3427017	-89.010216	-460.40491	101.34321	-8.8006802	8.8006802	-0.1506	20.69412	6.9103699	-2.5260401	12.916334	0.0000459	-2.5125961	0.009113933	0.85687935	0.59690189	0.001378507	15.442374	1.5494906	-89.236504	-459.65286	54.21262	-9.3484802	9.3484802	-0.53802001	0.17847246	856.44476	2.290925	1.8881814	-77.113632	-441.15366	63.603401	-8.8540602	8.8540602	-0.58717	343.38559	266.76071	76.624893	303.75711	39.628471	311.04297	89.574501	190.1358	221.46848	0.77685469	0.22314534	0.8845948	0.11540517	0.90581256	0.2608569	182.53973	1.031484	0.033253938	2.1411939	1.8129712	0.39046088	158.20312
0	O=C(c1ccccc1)C(=NC1C(N=C(c2ccccc2)C(=O)c2ccccc2)C2(C)CCC1C2(C)C)c1ccccc1	190	15	0.46666667	0.875	8	3.6260858	10.557868	5510	75	24	78	100.72282	1.2913183	36	11	0.13253012	24	83	4	13	0.15662651	55	0	24.404194	22.69327	14.770412	13.398553	0	552.71796	42	0	38	0	0	0	2	2	0	0	47	29.321415	25.907202	20.309498	17.521805	0	0.3002032	6.5545888	232	1.2895093	2.5689523	-2.5689523	0.082272187	0.11094616	68.549561	100.13042	13.399102	0	16.917038	0	0	17.402626	301.34113	0	0	0	38.498993	0	0.9003737	0.64224702	0.069213063	0.099626325	0.35775301	0.030413264	500.82281	357.24274	38.498993	55.416031	198.99612	16.917038	2.573	-2.5680001	2.573	-2.5680001	0.082005441	0.11098131	0.9003737	0.64224702	0.069213063	0.099626325	0.35775301	0.030413264	500.82281	357.24274	38.498993	55.416031	198.99612	16.917038	0.082005441	0.11098131	31.961069	13.778618	6.3666973	22.949532	9.8080082	4.5046225	5.3592668	94.688545	43.911453	16.938213	4	0	0	0	34	38.498993	0	0	0	460.45404	30.316141	0	7.9240999	0	16.888718	7.9639373	0	64.877525	33.57106	0	352.86368	37.736813	99.978043	16.969101	47.724434	33.57106	4.4107962	20.706238	0	390.60049	16.888718	99.978043	58.860001	0.68298393	556.23883	809.26935	8.3579998	3.2645512	-277.86475	-2991.3662	194.91879	-5.8306599	5.8306599	-1.75991	417.25436	197.0717	6.7624149	141.34741	0.11542337	2.1099224	4.9437618	51.783268	3.7717779	22.175863	134.54839	4.2213645	-278.30515	-2948.9534	196.67609	-6.0166702	6.0166702	-2.39346	0.83767289	11196.449	4.5007858	3.3198864	-258.5267	-2950.2395	170.68187	-5.9520202	5.9520202	-2.0058	846.72943	481.87689	364.85251	804.96613	41.76326	1239.8693	936.94128	117.02437	302.92798	0.56910378	0.43089625	0.95067698	0.04932303	1.464304	1.1065415	595.51947	0.96476167	0.43606186	3.3208458	2.6793411	2.19292	572.90625
0	O=[N+]([O-])c1ccc(NN=CC=2CCCCC=2C#C)c([N+](=O)[O-])c1	190.10001	12	0.5	1	6	3.4383855	8.7386189	1320	34	6	37	64.843445	1.7525256	14	6	0.15789473	6	38	4	8	0.21052632	27	1	12.189813	8.7151785	6.931807	5.022491	0	314.30099	23	0	15	0	0	0	4	4	0	0	24	16.819626	10.250712	11.024076	6.6397595	0	0.43892586	5.5849624	112	1.7978755	1.7878489	-1.7878489	0.1660078	0.14449055	65.332451	37.372517	10.964937	8.6190128	0	13.399102	0	49.268696	15.808495	25.854858	3.8753545	9.4210396	67.862099	0	0.7053653	0.55913752	0.2510998	0.2946347	0.44086248	0.043534879	217.09631	172.09055	77.283134	90.682236	135.68802	13.399102	1.788	-1.7869999	1.788	-1.7869999	0.16610739	0.14437605	0.7053653	0.55913752	0.2510998	0.2946347	0.44086248	0.043534879	217.09631	172.09055	77.283134	90.682236	135.68802	13.399102	0.16610739	0.14437605	19.326389	9.4746094	5.5	13.615295	6.5590973	3.7571952	3.8827846	43.343102	18.476898	8.1732798	1	0	0	1	14	9.4210396	0	0	9.4210396	188.64906	87.960747	0	3.4045081	0	32.05946	17.214357	118.90059	31.488184	23.034157	0	52.929554	75.473625	8.2702427	8.6192503	14.171232	16.663008	101.87002	23.401724	26.158472	128.40317	31.488184	17.214357	116.03	0.80618441	307.77856	389.8624	3.6719999	8.2225628	-182.69785	-1159.579	124.77627	-9.08498	9.08498	-1.67292	52.426884	13.896111	-9.4589844	40.668755	0.001311868	-10.566938	1.6656884	4.4060531	2.3400106	-8.2110319	50.127739	7.8106298	-183.09976	-1153.027	144.40433	-9.7907896	9.7907896	-1.59935	1.1315384	5912.7095	4.3373094	8.1141462	-165.12057	-1132.7094	97.69249	-9.1129198	9.1129198	-1.7006201	558.12866	296.08163	262.04706	389.84653	168.28218	529.39392	468.27811	34.03455	61.115822	0.53048986	0.46951014	0.69848859	0.30151144	0.94851589	0.83901459	321.13156	1.0923897	0.012865101	3.9987352	1.9166088	0.45355424	287.71875
0	OC1(C#C)CCC2(C)C(CCC3C4CCC(O)(C)C4(C)CCC32)C1	190.2	11	0.45454547	0.83333331	6	3.1427665	8.8844547	1180	53	0	58	66.681664	1.1496838	34	6	0.098360658	0	61	0	7	0.1147541	60	1	15.64514	14.750712	10.077589	9.6303759	0	330.51199	24	0	22	0	0	0	0	2	0	0	27	17.380468	15.380469	11.152361	10.152361	0	0.44886449	5.7548876	146	1.6087691	1.5853102	-1.5853102	0.13333814	0.24493495	132.22696	0	4.2653861	0	20.648346	0	0	97.059494	53.303848	25.854858	0	0	0	15.535081	0.89629108	0.54960328	0.044526652	0.10370895	0.45039669	0.05918229	312.71057	191.75328	15.535081	36.183426	157.1407	20.648346	1.589	-1.584	1.589	-1.584	0.13278791	0.24494949	0.89629108	0.54960328	0.044526652	0.10370895	0.45039669	0.05918229	312.71057	191.75328	15.535081	36.183426	157.1407	20.648346	0.13278791	0.24494949	17.415638	5.2608695	2.2642014	16.448486	4.9558821	2.1289773	3.3965316	62.994961	37.169037	9.5596066	2	0	0	2	22	0	0	0	0	284.55292	0	27.133842	4.1444082	50.770454	0	0	17.030573	49.131367	0	0	0	169.81564	99.978043	9.6133604	0	50.770454	17.643185	17.030573	0	169.81564	31.488184	99.978043	40.459999	0.6597116	348.89398	500.99469	5.013	3.2076137	-170.22131	-1540.7856	-63.899441	-10.1827	10.1827	1.85139	410.52148	245.84027	-2.2165995	96.557777	0.11686791	-0.67069495	-0.85124373	41.714321	0.16031161	27.727837	98.657509	2.235518	-170.73444	-1501.1724	-15.34275	-10.52303	10.52303	1.87369	0.54480201	4496.1323	3.6882973	2.7148173	-161.25296	-1511.3317	-77.13887	-10.54901	10.54901	1.8245	561.53705	387.14389	174.39313	491.03674	70.500282	615.17163	276.23871	212.75078	338.93295	0.68943608	0.31056389	0.87445122	0.12554877	1.0955139	0.49193323	377.5784	0.92714298	0.16526714	3.2421429	1.5902174	1.3180304	356.48438
0	O=C(OC)C1=C(NC(C)=C(C(=O)OC)C1c1cccc(OC)c1O)C	190.5	9	0.44444445	0.80000001	5	2.9397433	9.0680933	1294	46	6	46	71.276756	1.5494947	21	12	0.25531915	6	47	4	12	0.25531915	37	0	14.797856	11.809402	7.5790148	4.6100426	0	347.367	25	0	18	0	0	0	1	6	0	0	26	18.723249	12.894823	11.865809	5.9711971	0	0.41335541	5.7004399	126	2.4177051	2.3201239	-2.3201239	0.12570249	0.15387891	122.66685	51.184631	25.536053	0	10.324173	29.416998	0	51.958797	24.509808	0	0	0	27.270733	15.278809	0.7702319	0.33231661	0.11880473	0.22976807	0.66768342	0.11096334	275.85614	119.01815	42.549541	82.29071	239.12871	39.741173	2.322	-2.3210001	2.322	-2.3210001	0.12575366	0.153813	0.7702319	0.33231661	0.11880473	0.22976807	0.66768342	0.11096334	275.85614	119.01815	42.549541	82.29071	239.12871	39.741173	0.12575366	0.153813	21.301775	9.2739229	4.2958579	16.689751	7.1871009	3.3020048	4.7980366	51.594654	31.281347	9.1762304	3	0	0	2	12	27.133842	0	0	5.6825762	222.05183	67.244408	13.566921	1.9816	54.395866	15.490929	69.724205	0	3.185575	118.03625	4.4107962	52.929554	0	77.138885	8.9967499	69.724205	36.385113	18.01075	29.967873	0	52.929554	15.490929	172.80363	94.089996	0.76265323	358.14685	455.47174	2.2019999	3.1402135	-204.79347	-1553.7604	-194.13422	-8.4259901	8.4259901	-0.29677001	78.247025	18.486525	1.0519481	50.131653	0.15230726	-4.5129423	0.73377353	5.3524842	0.59665483	3.3902817	49.079704	2.5373189	-205.48091	-1536.3467	-195.21912	-8.7492199	8.7492199	-0.13223	0.56051666	3880.6121	3.34238	2.8761499	-189.94188	-1528.7238	-198.34015	-8.5724697	8.5724697	-0.38879001	583.16083	441.57773	141.58315	501.1489	82.011963	1025.3435	328.61447	299.99457	696.729	0.75721425	0.24278574	0.85936648	0.14063351	1.7582515	0.56350571	365.39484	1.0529264	0.38648301	2.6012051	2.4714851	1.6171108	329.90625
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1ccc(N=Nc2ccccc2)cc1)C	190.5	18	0.5	1	9	3.918263	9.9406204	4100	59	24	57	83.485786	1.4646629	22	7	0.1147541	24	61	4	9	0.14754099	33	0	19.036621	16.392305	11.163063	8.9700851	0	458.521	35	0	29	0	0	0	4	2	0	0	39	24.200096	19.501425	17.114193	12.8265	0	0.34185782	6.2854023	186	1.1556146	2.3212163	-2.3212163	0.1152841	0.15438259	15.004698	127.64131	0	0	10.324173	12.949531	0	129.04181	110.29414	18.842079	0	0	19.249496	7.7675405	0.88851899	0.63220066	0.059889495	0.11148103	0.36779934	0.051591534	400.82404	285.19507	27.017036	50.290741	165.91971	23.273705	2.322	-2.325	2.322	-2.325	0.11541774	0.1539785	0.88851899	0.63220066	0.059889495	0.11148103	0.36779934	0.051591534	400.82404	285.19507	27.017036	50.290741	165.91971	23.273705	0.11541774	0.1539785	26.60092	12.697531	6.3579254	17.46833	8.2257614	4.078373	4.1054378	71.713448	29.628553	13.654328	5	0	0	1	21	38.091576	0	0	0	318.37842	61.605358	13.566921	7.842	3.1243138	8.0155315	23.862217	25.385227	3.185575	53.297119	0	322.82074	0	47.109753	13.94078	23.862217	50.111546	28.509541	6.37115	19.027166	317.57733	8.0155315	33.326015	77.620003	0.71959966	451.11478	637.18896	6.5300002	5.6589847	-237.618	-1951.3834	137.58601	-8.6499596	8.6499596	-0.88923001	139.81247	10.115903	-1.1126724	83.638367	0.23930225	-4.7221789	1.8792263	7.8719344	0.74683583	36.067734	84.751038	5.9410672	-237.97148	-1937.3828	93.690979	-8.6118202	8.6118202	-0.91122001	0.56995928	15853.911	5.8801527	5.2634711	-217.14995	-1909.3546	96.453133	-8.6835604	8.6835604	-0.91393	783.9906	437.36624	346.62436	722.2359	61.754673	1015.5644	805.90161	90.741898	209.66281	0.55787182	0.44212821	0.92123032	0.078769661	1.2953783	1.027948	480.36481	1.0272822	0.030208234	5.8885193	2.0832169	1.023455	446.34375
0	O=[N+]([O-])c1cccc(N2C(=O)C3ON=C(C(=O)c4cccc5ccccc54)C3C2=O)c1	190.5	14	0.5	1	7	3.5628169	9.6241217	2603	57	16	44	73.737114	1.6758436	13	4	0.083333336	17	48	5	4	0.083333336	26	0	15.796684	12.005553	9.3559246	6.842093	0	415.36099	31	0	22	0	0	0	3	6	0	0	35	21.697941	14.129027	14.969234	9.4326534	0	0.37643659	6.129283	174	1.3088677	2.4678948	-2.4678948	0.11066015	0.11558422	30.983734	61.912216	6.6995511	4.9049287	21.408051	19.649082	0	16.671984	98.03923	10.885262	0	5.9023595	74.631813	0	0.65426391	0.58611757	0.22899309	0.34573609	0.4138824	0.11674299	230.09691	206.13065	80.534172	121.5913	145.55756	41.057133	2.4679999	-2.464	2.4679999	-2.464	0.11061589	0.11566558	0.65426391	0.58611757	0.22899309	0.34573609	0.4138824	0.11674299	230.09691	206.13065	80.534172	121.5913	145.55756	41.057133	0.11061589	0.11566558	22.775511	9.3306217	4.072022	15.554173	6.2842193	2.7146573	3.1530917	55.500309	22.237692	10.745696	4	0	0	0	17	51.586025	0	0	0	195.21416	94.289642	0	2.8750999	3.1243138	26.047543	65.411842	50.935009	31.458588	19.399862	0	199.22096	0	5.513495	10.96659	89.891029	19.399862	58.470116	9.6542244	10.659424	194.07503	18.961926	0	121.86	0.83243924	351.6882	498.96854	3.26	4.9761934	-239.76871	-1768.7382	76.238747	-9.1979599	9.1979599	-1.17619	117.0967	39.383751	-7.5355735	54.374084	0.29068109	-4.5440044	0.25689119	7.8235345	0.57530874	14.96776	61.909657	5.4459615	-240.2959	-1745.2554	44.553001	-9.04531	9.04531	-1.17656	1.1010919	8834.168	4.6117949	4.6832371	-218.87369	-1728.6462	26.33674	-9.2812901	9.2812901	-1.2336299	629.18823	279.086	350.10226	435.55325	193.63499	688.78424	862.65198	71.016273	173.86775	0.44356516	0.55643481	0.69224632	0.30775365	1.0947188	1.3710555	381.43094	1.1624078	0.085844681	4.4755821	1.6105218	1.3113126	357.32812
0	Clc1ccc(Cl)c(N2C(=O)C3ON=C(C(=O)c4ccc(C)cc4)C3C2=O)c1	190.5	13	0.46153846	0.85714287	7	3.4143715	9.2236919	1778	48	12	39	70.400513	1.8051413	12	4	0.095238097	12	42	4	4	0.095238097	26	0	15.49136	10.696153	8.817729	5.75876	0	403.22098	27	0	19	2	0	0	2	4	0	0	30	19.292164	12.3006	12.879918	7.6766701	0	0.41024774	5.9068904	150	1.4859184	2.013051	-2.013051	0.1326734	0.14171016	23.789829	45.342384	6.6995511	4.9049287	21.408051	12.949531	0	55.51239	110.39205	10.885262	0	5.9023595	40.700764	0	0.76081598	0.6599744	0.13768065	0.23918402	0.3400256	0.10150337	257.5264	223.39282	46.603123	80.960701	115.09428	34.357582	2.0120001	-2.0120001	2.0120001	-2.0120001	0.13270378	0.1416501	0.76081598	0.6599744	0.13768065	0.23918402	0.3400256	0.10150337	257.5264	223.39282	46.603123	80.960701	115.09428	34.357582	0.13270378	0.1416501	20.280001	8.0246916	3.65625	16.301355	6.3928137	2.8933806	3.8596859	51.209515	20.728483	10.049908	4	0	0	0	16	51.586025	0	0	0	223.35544	53.659042	0	3.4815199	3.1243138	18.961926	65.411842	0	34.644161	19.399862	0	130.50351	0	114.38005	10.09425	82.805412	19.399862	7.53511	12.839799	9.7579603	123.50229	18.961926	111.62331	76.040001	0.87773067	338.48709	459.39032	3.585	4.1430554	-218.34096	-1499.8394	31.071529	-9.63482	9.63482	-0.84429997	101.92438	36.664562	-4.7170959	37.998211	0.90674472	-3.9781406	-0.36555621	5.4364161	0.70004559	21.283998	42.715309	3.7474563	-217.1059	-1488.8755	-18.68705	-9.9099598	9.9099598	-0.95486999	0.53029859	7022.4785	4.1732426	3.8338714	-197.92053	-1467.7366	-8.6808701	-9.3313904	9.3313904	-0.88378	607.04523	237.32649	369.71875	494.31027	112.73495	477.50092	743.87415	132.39226	266.37323	0.39095354	0.60904646	0.81428903	0.18571097	0.78659856	1.2254014	366.77618	1.188785	0.08036422	3.885711	1.8878554	1.101544	339.1875
0	O=[N+]([O-])c1ccc(C=Cc2ccc(OC)c(O)c2)c([N+](=O)[O-])c1	190.5	13	0.46153846	0.85714287	7	3.4550021	8.7346239	1306	35	12	35	60.392223	1.725492	12	7	0.19444445	12	36	3	8	0.22222222	21	0	12.001684	8.6188021	6.4002409	4.3867512	0	316.26898	23	0	15	0	0	0	2	6	0	0	24	16.982763	10.120955	10.917923	6.2491498	0	0.43892586	5.5849624	114	1.8297163	2.0041513	-2.0041513	0.14201957	0.1782579	37.25256	69.438759	16.917038	0	10.324173	13.399102	0	51.228157	24.509808	0	0	0	67.862099	10.271297	0.66183382	0.51085603	0.25940445	0.33816618	0.489144	0.078761749	199.34631	153.87135	78.133392	101.85667	147.33163	23.723274	2.003	-2.003	2.003	-2.003	0.14228657	0.17823265	0.66183382	0.51085603	0.25940445	0.33816618	0.489144	0.078761749	199.34631	153.87135	78.133392	101.85667	147.33163	23.723274	0.14228657	0.17823265	19.326389	8.909091	5.2349792	13.533203	6.1284437	3.552573	3.6059771	41.413517	17.546484	7.96731	1	0	0	1	13	0	0	0	0	174.59953	100.68199	13.566921	3.3875999	36.385113	14.171232	0	101.87002	6.37115	35.383869	0	105.85911	35.286369	16.000351	8.3337603	14.171232	36.385113	101.87002	16.858006	5.513495	105.85911	35.286369	35.383869	121.1	0.83620971	301.203	378.21732	4.098	6.6898508	-191.41277	-1165.2247	-2.84799	-8.9363298	8.9363298	-1.8552001	79.186104	15.652453	-6.2342525	45.675438	0.045308895	-12.596073	2.0260789	4.1678271	0.66548508	11.618996	51.909691	6.6037893	-191.91789	-1154.0421	12.66738	-8.8822803	8.8822803	-1.87656	1.2229152	6370.1001	4.4879169	6.7744074	-175.24799	-1138.7887	-26.549191	-9.0231304	9.0231304	-1.89349	537.15002	295.49261	241.65739	333.32086	203.82916	591.8717	484.03976	53.835228	107.83196	0.55011189	0.44988808	0.62053591	0.37946412	1.1018741	0.90112585	313.42404	1.151574	0.010750766	4.2639294	1.5604999	0.44210938	274.64062
0	S=C1NC(C)=C(C(=O)OC(C)C)C(N1)c1occc1	190.8	8	0.5	1	4	2.8595512	8.2367134	665	27	5	35	60.664303	1.7332658	16	7	0.19444445	5	36	3	7	0.19444445	28	0	11.836241	8.3867512	6.4222174	3.6873927	0	280.34799	19	0	13	0	0	0	2	3	0	1	20	13.991199	9.1627722	8.9860706	4.4736323	0	0.5023343	5.321928	96	2.0987556	1.7192158	-1.7192158	0.17053176	0.27097625	58.25465	42.679897	64.492401	0	0	14.708499	0	80.752838	0	0	0	0	13.840703	5.0075121	0.88004172	0.35605311	0.067378461	0.1199583	0.64394689	0.052579835	246.17979	99.601059	18.848215	33.556713	180.13545	14.708499	1.7180001	-1.719	1.7180001	-1.719	0.17054714	0.27108786	0.88004172	0.35605311	0.067378461	0.1199583	0.64394689	0.052579835	246.17979	99.601059	18.848215	33.556713	180.13545	14.708499	0.17054714	0.27108786	15.39	6.6352043	3.7616327	12.937542	5.5204644	3.1044834	3.7590125	41.054688	24.741312	7.5338869	2	0	0	2	9	44.951431	0	0	11.365152	159.26743	48.040707	0	1.8915	36.0215	8.0299854	41.330753	0	5.4488211	15.449669	0	55.192799	3.9819686	145.17007	7.4358401	44.36945	0	36.0215	21.841761	0	55.192799	8.0299854	145.17007	95.589996	0.7883637	279.73651	355.60742	1.423	4.3951769	-149.72501	-991.44354	-47.113468	-8.8568897	8.8568897	-0.63663	26.227015	6.9700942	-0.74173766	17.944506	0.1102148	-2.8824718	0.24589024	1.2333705	0.57571745	-0.27706137	18.686243	4.1466937	-151.65796	-986.23743	-61.202259	-8.99543	8.99543	-0.56458002	0.30180946	2854.8191	3.1911011	5.3211308	-137.77487	-969.54156	-55.125992	-8.8895302	8.8895302	-1.1058	499.46072	379.77878	119.68196	469.20795	30.2528	652.45996	205.73329	260.0968	446.72665	0.76037765	0.23962235	0.93942904	0.060570925	1.3063288	0.41191083	303.98654	1.0683739	0.18007988	2.5982518	2.0789711	1.1025895	262.40625
0	O=C1c2c(c(OC)ccc2OC)C1=O	191	7	0.42857143	0.75	4	2.5049176	7.33916	279	22	6	22	32.888214	1.4949188	8	4	0.17391305	6	23	2	4	0.17391305	15	0	7.7876935	6.1547008	4.0436769	2.4106836	1	192.17	14	0	10	0	0	0	0	4	0	0	15	10.292529	6.878315	6.7019072	3.3164966	0	0.61744827	4.9068904	74	2.1179795	1.3175259	-1.3175259	0.17931919	0.26350868	49.995316	55.457207	0	0	16.917038	0	0	24.509808	0	0	0	0	27.133842	5.0075121	0.72596246	0.3164503	0.17953986	0.27403751	0.6835497	0.094497658	129.96233	56.651161	32.141354	49.058392	122.36956	16.917038	1.318	-1.318	1.318	-1.318	0.17905918	0.26327768	0.72596246	0.3164503	0.17953986	0.27403751	0.6835497	0.094497658	129.96233	56.651161	32.141354	49.058392	122.36956	16.917038	0.17905918	0.26327768	10.515555	3.8677685	1.4545455	7.5733685	2.7077577	0.99631399	1.4647748	26.142344	14.493656	4.899128	2	0	0	0	6	27.133842	0	0	0	107.35093	38.841591	0	1.0828	21.999775	11.375222	0	0	54.095581	70.767738	0	35.286369	0	10.486856	4.8207002	47.724434	21.999775	0	16.858006	0	35.286369	11.375222	70.767738	52.599998	0.81300157	179.02072	236.371	0.91399997	7.5900264	-115.72169	-573.59454	-54.780151	-9.2825298	9.2825298	-0.84158999	81.203232	58.295479	1.4951471	25.237209	0.000105771	-5.451756	-7.4409189	5.1553068	0.066550292	-0.043946881	23.742064	6.9962153	-116.12965	-571.81958	-87.180656	-9.10431	9.10431	-0.88516003	1.4211106	1364.6406	2.6648107	6.4880295	-107.54549	-562.29474	-76.109299	-9.2495298	9.2495298	-0.79965001	378.73062	257.75241	120.97821	251.61855	127.11207	339.71765	159.44928	136.7742	180.26839	0.68056923	0.31943077	0.6643734	0.3356266	0.89699024	0.42100975	198.34055	1.1137263	0.02261612	2.5651805	1.7200427	0.38576871	172.54688
0	FC(F)(F)c1[nH0][nH0](c2OC(N)=C(C#N)C(c21)c1ccccc1)c1ccccc1	191	11	0.45454547	0.83333331	6	3.1274076	9.3849878	1754	50	17	41	72.360466	1.7648895	13	5	0.11363637	17	44	1	5	0.11363637	25	1	14.311986	10.850853	8.2956896	5.9373927	0	382.345	28	0	20	0	3	0	4	1	0	0	31	19.88854	12.896976	13.414034	8.329917	0	0.39893496	5.9541965	154	1.6798135	2.2006352	-2.2006352	0.19827037	0.12794122	6.4739256	71.861458	30.187557	19.649082	0	0	9.0455017	26.718348	98.03923	0	62.889435	0	9.1548758	0	0.94551104	0.58919299	0.027408214	0.054488979	0.41080704	0.027080767	315.81903	196.8019	9.1548758	18.200378	137.21753	9.0455017	2.201	-2.201	2.201	-2.201	0.19809178	0.12812358	0.94551104	0.58919299	0.027408214	0.054488979	0.41080704	0.027080767	315.81903	196.8019	9.1548758	18.200378	137.21753	9.0455017	0.19809178	0.12812358	21.240376	8.6257086	4.1259766	14.606047	5.8420644	2.7643356	3.0474811	50.74131	21.71669	9.7653742	2	0	0	1	19	27.163528	0	0	17.742489	231.99002	41.801922	0	4.420784	43.897076	18.439579	0	47.661102	9.1278973	8.0001755	12.170312	179.18858	0	49.694939	9.4422398	0	105.37916	7.7595162	42.955215	35.653934	176.43184	0	0	76.860001	0.82761377	334.01941	461.9848	3.66576	6.4523177	-231.51569	-1651.2469	9.21134	-9.19592	9.19592	-0.81399	66.566101	13.88673	-1.9448092	47.182819	0.020629818	-4.3346238	0.86706769	6.1811047	0.48686656	-1.5722505	49.127628	6.3970866	-230.98038	-1638.0304	-31.121969	-9.3740501	9.3740501	-0.99621999	0.21262223	5235.2886	3.7003484	6.6928043	-209.4614	-1606.3562	-27.371269	-9.2787304	9.2787304	-1.10197	579.03796	284.78165	294.25632	563.06866	15.969284	626.80444	647.65814	9.4746609	20.853729	0.49181861	0.50818139	0.97242099	0.027578993	1.0824928	1.1185073	358.93283	1.1486683	0.13106225	3.391582	2.0097599	1.2278382	332.85938
0	Clc1cccc(c1)CNC1=CC(=O)c2ccccc2C1=O	191	11	0.45454547	0.83333331	6	3.2527549	8.4738064	966	33	12	33	51.958588	1.5745027	12	3	0.085714288	12	35	3	3	0.085714288	20	0	11.853649	9.4032593	6.9083695	5.3296213	1	297.741	21	0	17	1	0	0	1	2	0	0	23	14.819627	11.112519	10.147867	7.5075679	0	0.48250595	5.523562	110	1.5340003	1.3909923	-1.3909923	0.14701162	0.20647493	42.914825	45.088024	8.6190128	8.458519	8.458519	0	0	26.718348	103.11137	0	0	0	27.270733	0	0.86798203	0.58047897	0.1007641	0.13201796	0.41952103	0.031253841	234.9101	157.10045	27.270733	35.729252	113.5389	8.458519	1.39	-1.391	1.39	-1.391	0.14676259	0.20632638	0.86798203	0.58047897	0.1007641	0.13201796	0.41952103	0.031253841	234.9101	157.10045	27.270733	35.729252	113.5389	8.458519	0.14676259	0.20632638	15.879017	7.0507812	3.6734693	11.705558	5.1117158	2.6292055	2.849309	42.805515	16.114485	8.3185301	2	0	0	1	15	27.133842	0	0	5.6825762	203.30327	23.61659	0	3.6854	18.01075	11.375222	0	0	57.281158	2.7567475	0	162.28926	0	57.588223	8.2022696	47.724434	0	18.01075	12.313473	3.5006065	177.22824	11.375222	39.148643	46.169998	0.78189802	270.63934	380.79263	3.793	2.5343027	-154.44502	-946.93585	5.67237	-8.9334898	8.9334898	-1.33014	59.479755	9.1928244	0.62248689	45.899605	0.008604642	-2.5529885	1.1768163	3.113127	0.2451987	0.08877869	45.277119	2.205467	-153.81267	-937.85303	4.7122202	-9.23487	9.23487	-1.24378	0.26976794	5315.9678	4.2254391	1.782427	-141.53125	-926.20831	-2.39555	-9.0148897	9.0148897	-1.4095401	523.00775	271.57465	251.43311	464.47992	58.527828	377.48877	349.74347	20.141531	27.745296	0.51925546	0.48074451	0.88809377	0.11190624	0.7217651	0.66871566	302.85553	1.0857791	0.053009141	3.9737825	1.3329957	0.91491228	274.21875
0	O=[N+]([O-])C=1C=CC=2C(=NC(c3ccccc3)=C=2OC(=O)C)C=1	191	10	0.5	1	5	3.1167128	8.647727	1012	34	6	33	54.411259	1.648826	11	5	0.14285715	6	35	7	5	0.14285715	22	0	11.646222	9.1188021	6.5470586	4.8987174	1	295.27399	22	0	16	0	0	0	2	4	0	0	24	15.68987	10.698306	10.558551	6.8601732	0	0.46637034	5.5849624	116	1.7237644	1.6872617	-1.6872617	0.16256791	0.15874615	58.262184	38.151123	21.857622	0	0	21.408051	0	12.254904	63.483059	0	0	5.6825762	50.001724	0	0.71563262	0.48477191	0.20540039	0.28436738	0.51522809	0.078966998	194.0089	131.42227	55.684299	77.092354	139.67897	21.408051	1.589	-1.5880001	1.589	-1.5880001	0.17180617	0.16624685	0.71563262	0.50782597	0.20540039	0.28436738	0.49217406	0.078966998	194.0089	137.67224	55.684299	77.092354	133.429	21.408051	0.17180617	0.16624685	16.84375	7.2664361	3.7530863	11.34816	4.7945843	2.4390645	2.4731686	40.902721	17.475277	7.8892713	2	0	0	0	12	19.249496	0	0	0	164.32152	79.700478	0	2.6427	0	17.587828	34.862103	50.935009	3.185575	29.502806	0	141.14548	0	33.326015	7.95014	41.94772	16.78553	50.935009	15.902852	0	141.14548	10.502212	33.326015	84.480003	0.79823685	271.10123	369.90775	3.6040001	8.8327847	-168.64201	-1061.1871	50.49474	-9.3825598	8.9869499	-5.8937201	172.54826	71.667717	-5.6432056	30.931427	2.2430668	-7.194715	-2.7605107	38.783066	58.501369	31.683496	36.574631	8.4021816	-169.02591	-1052.8047	29.86808	-9.5006199	9.0500698	-5.8627901	1.3786817	4050.512	3.7037559	8.3998661	-154.32532	-1036.6722	18.35471	-9.47402	9.1198702	-6.0191102	511.45288	291.39429	220.05859	378.00012	133.45276	491.58215	371.0188	71.335693	120.56337	0.56973827	0.43026173	0.73907125	0.26092875	0.9611485	0.72542125	295.00946	1.1092056	0.03162637	3.2284007	2.2162962	0.5741325	266.20312
0	s1c2ccccc2[nH0]c1C(=NNc1cccc(c1)C(F)(F)F)C(=O)N	191	12	0.5	1	6	3.4544594	8.9889412	1591	37	15	36	71.308662	1.9807962	11	6	0.15789473	16	38	2	7	0.18421052	20	0	13.357466	8.6188021	7.8276353	4.3987174	0	364.35098	25	0	16	0	3	0	4	1	0	1	27	18.026733	10.198306	11.842355	6.2381649	0	0.42433795	5.7548876	132	1.5269657	2.2081466	-2.2081466	0.18905902	0.16508766	15.375164	43.031178	0	52.317207	0	12.949531	9.0455017	40.949314	61.274521	0	49.022301	0	19.249496	6.6511192	0.84543073	0.57168949	0.083586685	0.15456924	0.42831051	0.070982553	261.9697	177.14674	25.900616	47.895649	132.71858	21.995033	2.2060001	-2.2090001	2.2060001	-2.2090001	0.18902992	0.16523314	0.84543073	0.57168949	0.083586685	0.15456924	0.42831051	0.070982553	261.9697	177.14674	25.900616	47.895649	132.71858	21.995033	0.18902992	0.16523314	19.753086	8.3471403	5.0416665	14.689869	6.1250467	3.6624923	3.5990455	45.267723	20.192278	8.9928856	3	0	0	2	15	28.670536	0	0	27.163528	197.39313	41.723797	0	3.9281001	32.897186	42.689289	23.862217	0	4.115149	16.663008	7.7595162	144.0354	0	78.914772	9.0535097	23.862217	78.32888	7.7595162	4.115149	56.432091	141.14548	8.0155315	31.277687	80.370003	0.88930488	309.86533	409.70312	3.76776	4.9378271	-216.66663	-1317.0388	-63.880981	-8.8554296	8.8554296	-1.16203	60.856812	12.23848	2.0895059	37.455349	0.094107568	-7.3477979	-0.3592754	3.4809556	0.8752836	7.947196	35.365841	6.0254169	-217.58087	-1316.6216	-79.043472	-9.2792501	9.2792501	-1.36923	0.82012624	7968.9297	4.6767054	5.0823684	-195.71469	-1271.5002	-70.687317	-9.12222	9.12222	-1.4568501	582.41669	282.10638	300.31027	524.32739	58.08926	622.32666	663.38544	18.203905	41.058743	0.48437211	0.51562792	0.9002617	0.099738322	1.0685248	1.139022	338.47809	1.2095894	0.014586232	4.4897819	1.7761608	0.54224658	301.21875
0	ClC(=Cc1ccccc1)c1cc(C=Cc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	191	14	0.5	1	7	3.5302145	9.4473104	2296	44	18	44	73.504135	1.6705486	15	6	0.13043478	18	46	4	8	0.17391305	24	0	15.821568	12.160254	8.958559	7.2141018	0	406.82498	29	0	22	1	0	0	2	4	0	0	31	20.802753	14.648053	13.952397	10.398979	0	0.3796615	5.9541965	146	1.6421711	1.9209778	-1.9209778	0.14891949	0.13446887	0	93.228584	0	0	0	13.399102	0	41.181789	164.38589	0	0	0	67.862099	0	0.78618705	0.71944326	0.17855746	0.21381292	0.28055677	0.035255466	298.79626	273.42978	67.862099	81.2612	106.62769	13.399102	1.921	-1.9220001	1.921	-1.9220001	0.14888079	0.13423517	0.78618705	0.71944326	0.17855746	0.21381292	0.28055677	0.035255466	298.79626	273.42978	67.862099	81.2612	106.62769	13.399102	0.14888079	0.13423517	23.658689	11.571428	6.7383409	16.741529	8.0788679	4.6579809	4.6638832	56.309895	19.330105	11.112074	0	0	0	0	23	0	0	0	0	288.11932	81.2612	0	6.4102998	0	14.171232	0	101.87002	12.7423	0	0	215.21881	52.929554	44.66214	11.52868	14.171232	0	101.87002	12.7423	9.014102	211.71822	52.929554	39.148643	91.639999	0.80006331	380.05746	508.491	7.7249999	5.8799357	-220.44038	-1570.0477	118.28563	-9.6517897	9.6517897	-1.67788	95.466911	7.5945196	-7.5637884	50.980167	0.048683938	-3.8772509	1.4181359	4.9133615	0.43123093	30.512047	58.543957	5.9490991	-219.94003	-1554.6094	131.16389	-9.5846395	9.5846395	-1.86253	1.1097782	8547.8926	4.5838003	6.0816407	-201.43867	-1538.2733	91.273392	-9.68923	9.68923	-1.74836	663.73114	282.94519	380.78592	518.93158	144.79953	543.53772	731.87054	97.840736	188.33284	0.42629489	0.57370508	0.78184009	0.21815991	0.81891251	1.1026613	411.31665	1.1148276	0.028853565	4.4148769	2.3168557	0.74992591	364.92188
0	[S+2]([O-])([O-])(C)c1[nH0][nH0](c2ccccc2)c(N)c1C#N	191	8	0.5	1	4	2.837554	8.0684357	569	28	11	28	53.332909	1.9047468	10	5	0.1724138	11	29	0	5	0.1724138	17	1	10.346984	6.3867512	6.8809032	2.6606836	0	262.293	18	0	11	0	0	0	4	2	0	1	19	13.336499	7.5520415	8.4477072	3.8914115	0	0.52150291	5.2479277	94	2.1043158	2.0543945	-2.0543945	0.18904619	0.22951274	0	28.026482	61.524254	20.72374	2.2085397	0	8.6756124	24.509808	52.698551	0	17.742489	0	6.6511192	32.016521	0.80550927	0.52445251	0.15177047	0.19449076	0.47554752	0.042720292	205.22533	133.61848	38.667645	49.551796	121.15862	10.884152	2.052	-2.0539999	2.052	-2.0539999	0.18908381	0.22979552	0.80550927	0.52445251	0.15177047	0.19449076	0.47554752	0.042720292	205.22533	133.61848	38.667645	49.551796	121.15862	10.884152	0.18908381	0.22979552	14.409972	5.5510206	2.9629629	11.001793	4.1651492	2.1947505	2.5457838	34.931931	19.388069	6.7636495	4	0	0	1	8	59.180054	0	0	17.742489	132.93503	33.078526	0	0.729684	32.897186	66.611267	6.8792672	47.661102	3.185575	32.81308	0	90.972672	0	2.3279202	6.5801201	48.171688	49.498936	1.1219065	19.787321	5.0846677	121.11311	0	38.570442	101.77	0.83927476	254.77711	312.52338	0.52899998	9.428978	-138.98186	-825.49927	74.875679	-9.4903498	9.4903498	-0.84543997	33.567146	8.2812243	-8.4943991	14.670366	0.11457169	-24.237568	0.7915374	2.6542528	0.58281749	7.055192	23.164766	9.8675251	-140.53496	-818.34723	173.30043	-9.8503304	9.8503304	-1.78045	2.2073379	2698.2798	3.2073779	9.9078655	-124.73054	-792.78528	51.801369	-9.4942703	9.4942703	-1.1246099	463.27039	251.00334	212.26704	380.2182	83.052193	515.05884	435.99649	38.736305	79.062363	0.54180747	0.45819256	0.82072628	0.17927369	1.1117889	0.94112748	261.76453	1.1556349	0.03968551	2.9102757	1.9437282	0.57976246	226.96875
0	O=C1NN(c2ccccc2)C(=O)C1	191	7	0.42857143	0.75	4	2.5552967	7.0959506	239	16	6	21	35.709339	1.7004448	8	1	0.045454547	6	22	2	1	0.045454547	14	0	6.8575683	5.0938582	3.9468591	2.6177905	1	176.175	13	0	9	0	0	0	2	2	0	0	14	9.2591486	5.9746914	6.2708569	3.6329932	0	0.64772749	4.8073549	66	1.9304239	1.2746474	-1.2746474	0.20036235	0.21257605	8.5307722	28.026482	8.701313	8.6190128	12.949531	12.949531	0	24.509808	36.764713	0	0	0	31.009195	0	0.66925412	0.53634501	0.18022278	0.33074591	0.46365497	0.15052313	115.1521	92.283714	31.009195	56.908257	79.776642	25.899061	1.275	-1.275	1.275	-1.275	0.2	0.21254902	0.66925412	0.53634501	0.18022278	0.33074591	0.46365497	0.15052313	115.1521	92.283714	31.009195	56.908257	79.776642	25.899061	0.2	0.21254902	9.5510206	4.0221605	2.0833333	6.6865039	2.7224972	1.3699874	1.4003068	24.978344	11.981656	4.7455363	2	0	0	1	6	27.133842	0	0	9.4210396	94.850967	32.598614	0	0.45449999	20.89002	10.517568	47.724434	0	0	0	0	88.215919	18.868406	2.7567475	4.6687698	47.724434	0	20.89002	0	2.7567475	107.08433	10.517568	0	49.41	0.786506	172.06036	223.99701	0.52899998	1.3545707	-100.38362	-501.18991	9.66257	-8.93328	8.93328	-0.030889999	32.010754	9.8422155	-2.3340263	17.562807	0.0000384	-3.9796488	0.48528752	2.0402009	0.1706785	2.0802038	19.896833	0.9208827	-100.64513	-500.5451	-10.72766	-8.9422302	8.9422302	-0.11362	0.16703062	1252.6241	2.6664796	1.4807127	-91.074455	-485.67154	-19.88673	-9.0584497	9.0584497	-0.15462001	351.08267	192.93918	158.14348	247.94586	103.13679	245.99745	201.63293	34.795696	44.364513	0.54955482	0.45044515	0.70623219	0.29376784	0.70068246	0.57431757	185.94673	1.0680307	0.011587958	2.5944886	1.4219282	0.27928987	164.95312
0	O=[N+]([O-])c1ccc(NN=C(C(=O)O)C2(C)CCC(C(=O)O)C2(C)C)c([N+](=O)[O-])c1	191	13	0.46153846	0.85714287	7	3.4801214	9.4411802	2213	53	6	49	87.195351	1.779497	20	12	0.23999999	6	50	5	13	0.25999999	39	0	15.909172	10.723615	8.5573721	5.8271856	0	408.367	29	0	17	0	0	0	4	8	0	0	30	22.145901	11.576985	13.324111	6.7221451	0	0.37091795	5.9068904	152	2.1375048	2.8742085	-2.8742085	0.10692507	0.11517792	71.970306	33.107128	13.399102	8.6190128	20.648346	28.107601	14.708499	29.65753	56.243034	0	13.296394	0	94.995941	15.535081	0.56532431	0.52394271	0.27612874	0.43467572	0.47605726	0.15854697	226.29251	209.72798	110.53102	173.99547	190.56	63.464447	2.8759999	-2.8729999	2.8759999	-2.8729999	0.10674548	0.11521058	0.56532431	0.52394271	0.27612874	0.43467572	0.47605726	0.15854697	226.29251	209.72798	110.53102	173.99547	190.56	63.464447	0.10674548	0.11521058	25.262222	9.6465025	5.0868044	19.459324	7.3567123	3.8508208	4.9364362	54.071861	26.952141	9.6519327	5	0	0	5	13	9.4210396	0	0	9.4210396	177.53242	124.0773	54.267685	2.8826001	0	50.307137	47.724434	152.64047	4.4107962	16.663008	0	52.929554	37.736813	108.24829	10.06921	61.895664	16.663008	157.05127	0	26.158472	90.666367	18.247675	99.978043	190.63	0.85822409	400.28796	475.82794	2.835	7.8408923	-253.08614	-1902.4463	-107.70202	-10.08459	10.08459	-2.0671999	106.46663	25.131516	-7.3874755	54.509914	0.19219011	-14.141847	2.0749755	8.9140186	3.549994	15.644017	61.897388	7.8270431	-253.82695	-1883.7852	-49.10754	-10.52707	10.52707	-2.2097199	1.4552418	7848.3506	4.3839326	7.6243625	-230.48224	-1861.1321	-139.91499	-10.07159	10.07159	-2.05864	584.37366	292.13885	292.23477	283.23285	301.14081	840.19135	839.59052	0.09592545	0.60082275	0.49991792	0.50008208	0.48467764	0.51532239	1.4377639	1.4367357	382.12143	1.1950383	0.10964904	3.6009212	1.8395329	1.1923836	341.71875
0	FC(F)(F)C(C(=O)Nc1ccccc1)C(F)(F)F	191	8	0.5	1	4	2.8834107	8.062602	596	25	0	31	56.745312	1.8304939	13	5	0.16129032	0	31	1	5	0.16129032	30	0	9.3662691	6.1902347	5.5592146	3.6825221	0	277.20798	18	0	10	0	6	0	1	1	0	0	18	13.974691	6.2675848	8.121027	3.7271802	0	0.50325835	5.1699252	90	2.6762586	1.8625029	-1.8625029	0.21991377	0.1892693	45.79982	8.5307722	0	8.6190128	12.949531	0	18.091003	17.402626	26.103939	0	71.451813	0	13.566921	0.13689101	0.79903942	0.57786143	0.061548028	0.20096061	0.42213857	0.13941258	177.90799	128.66219	13.703812	44.744347	93.990143	31.040535	1.865	-1.8660001	1.865	-1.8660001	0.21983914	0.18917471	0.79903942	0.57786143	0.061548028	0.20096061	0.42213857	0.13941258	177.90799	128.66219	13.703812	44.744347	93.990143	31.040535	0.21983914	0.18917471	16.055555	5.9698215	4.8979592	14.307379	5.2815623	4.3101969	4.1980729	31.512308	23.047691	5.2420845	1	0	0	1	15	13.566921	0	0	5.6825762	177.49338	12.949531	0	3.1761	18.01075	20.777815	27.844185	0	4.4107962	0	0	0	94.342026	89.760681	5.0615702	23.862217	89.760681	37.940578	3.9819686	0	94.342026	5.2587838	0	29.1	0.98787218	222.65233	280.61118	2.8665199	4.8578925	-212.5117	-1132.1925	-373.82959	-10.49618	10.49618	0.082050003	12.104461	4.4280791	-8.9512033	6.7755632	0.054644819	-4.5751057	-0.16159394	1.2022526	1.0479031	-0.19448531	15.726767	4.88942	-211.2261	-1118.1737	-341.36041	-10.97652	10.97652	-0.1998	0.72334313	2776.3223	3.1646965	4.7459884	-194.54994	-1088.5044	-374.62936	-10.24785	10.24785	-0.28435001	426.64847	216.75745	209.89101	395.43097	31.217487	404.25266	391.65662	6.8664489	12.596036	0.50804698	0.49195305	0.92683089	0.073169112	0.94750756	0.91798437	244.54007	1.3274456	0.12470417	2.9395256	1.1485429	1.0380487	208.82812
0	O=Nc1[nH0]2C=CC=Nc2[nH0]c1c1ccc([N+](=O)[O-])cc1	191	10	0.5	1	5	3.13398	8.3401709	808	32	11	27	49.346401	1.8276445	7	3	0.10344828	11	29	4	3	0.10344828	14	0	10.002265	6.5414519	5.6174016	2.9880338	0	269.22	20	0	12	0	0	0	5	3	0	0	22	14.112519	7.8364987	9.7027082	4.2996597	0	0.49991596	5.4594316	106	1.628826	1.4803656	-1.4803656	0.1831724	0.17927343	60.210178	33.885735	6.6995511	0	26.872137	6.6995511	0	47.649975	0	16.965525	0	11.365152	33.931049	0	0.67713994	0.44994357	0.18542825	0.32286006	0.55005646	0.13743183	165.41096	109.9117	45.2962	78.867889	134.36716	33.57169	1.482	-1.48	1.482	-1.48	0.182861	0.17905405	0.67713994	0.44994357	0.18542825	0.32286006	0.55005646	0.13743183	165.41096	109.9117	45.2962	78.867889	134.36716	33.57169	0.182861	0.17905405	14.917356	6.405827	2.9789076	9.4113188	3.9325085	1.7923286	1.8505045	33.69355	14.486449	6.7800255	4	0	0	0	9	39.215939	0	0	0	125.87806	74.202286	0	3.0427999	0	25.770239	17.214357	75.033875	0	36.610088	0	94.158241	17.214357	6.9837604	7.3254399	7.0856161	55.294712	75.033875	0	12.926083	88.215919	17.214357	17.214357	105.43	0.86299384	244.27885	311.96051	2.3929999	9.3286858	-157.01433	-906.83313	139.66393	-9.7183905	9.7183905	-1.70617	56.928776	12.512609	-2.78122	34.897717	0.028065795	-4.0769167	0.44913244	2.8598881	0.25851125	6.1813664	37.678936	9.4176512	-157.3261	-903.27301	109.33412	-9.7437401	9.7437401	-1.70275	1.5187187	3602.9111	3.6582477	9.5331297	-139.41888	-876.78375	98.524803	-9.9713697	9.9713697	-1.76881	452.01001	250.00128	202.00873	306.45334	145.55667	370.50189	298.9729	47.992554	71.528984	0.55308795	0.44691208	0.67797905	0.32202092	0.81967634	0.66142988	251.55441	1.1995322	0.040891681	3.5239794	1.279771	0.71260822	224.4375
0	S1c2[nH0][nH0]c([nH0]2NC1C=Cc1ccccc1)c1cccc([N+](=O)[O-])c1	191	14	0.5	1	7	3.5801616	8.9626455	1651	36	17	38	68.219017	1.7952374	13	4	0.097560972	17	41	2	5	0.12195122	22	0	13.758299	9.4282036	8.4523363	4.9373927	0	351.38998	25	0	17	0	0	0	5	2	0	1	28	17.225405	11.242276	12.20351	7.0993195	0	0.43513325	5.8073549	134	1.2774186	1.7979796	-1.7979796	0.15117051	0.14367759	26.718348	60.33469	8.6190128	11.190562	13.166624	6.6995511	0	2.2085397	130.05475	18.842079	0	3.8753545	33.931049	0	0.81728399	0.59850287	0.11977676	0.182716	0.40149716	0.062939234	257.96799	188.91177	37.806404	57.672577	126.72879	19.866175	1.799	-1.799	1.799	-1.799	0.15119511	0.14341301	0.81728399	0.59850287	0.11977676	0.182716	0.40149716	0.062939234	257.96799	188.91177	37.806404	57.672577	126.72879	19.866175	0.15119511	0.14341301	18.367348	8.3471403	4.2958579	13.394169	6.0005288	3.0550978	3.2148838	48.592308	20.387691	9.5437117	2	0	0	1	16	18.842079	0	0	9.4210396	210.77478	64.987785	0	3.3139999	0	60.076431	2.3471277	50.935009	3.185575	0.69307917	0	181.94534	17.643185	34.976288	9.6595097	7.0856161	35.102585	51.628086	5.5327024	26.158472	176.43184	17.643185	32.21954	88.559998	0.81709009	315.64056	430.05051	4.2259998	11.010016	-182.87581	-1214.7024	199.65779	-8.8499899	8.8499899	-1.27546	65.699524	13.483837	-0.75120568	41.851883	0.051386505	-8.4893589	-0.58140665	5.6119208	0.53303295	5.2819033	42.603088	10.462397	-184.68793	-1211.3853	155.6521	-9.4651899	9.4651899	-1.41071	1.4704844	7936.9292	4.7526031	10.817331	-164.43428	-1180.7081	161.59918	-9.2863102	9.2863102	-1.4378999	593.72021	283.18109	310.53915	492.75125	100.96899	509.44278	558.65991	27.358067	49.217159	0.47696048	0.52303952	0.82993847	0.17006154	0.8580519	0.94094813	346.95291	1.1270967	0.059110757	4.5530567	1.5679705	1.1069711	311.76562
0	Fc1ccc(NN=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	191	11	0.45454547	0.83333331	6	3.196394	8.3342714	844	33	6	31	59.7519	1.9274807	11	4	0.125	6	32	4	5	0.15625	22	0	10.753751	7.309401	5.6087899	2.3213673	0	278.24298	20	0	12	0	1	0	4	3	0	0	21	14.861443	8.2925291	9.4135914	3.2996597	0	0.48464775	5.3923173	102	1.8818547	2.0007832	-2.0007832	0.16706985	0.13245168	78.769249	17.061544	9.0208454	8.6190128	6.6995511	25.899061	17.440542	49.019615	0	0	13.296394	25.475557	27.133842	0	0.63133776	0.41275457	0.18894663	0.36866227	0.5872454	0.17971562	175.78665	114.92541	52.609398	102.64855	163.5098	50.039154	2.003	-2.0009999	2.003	-2.0009999	0.16674988	0.13243379	0.63133776	0.41275457	0.18894663	0.36866227	0.5872454	0.17971562	175.78665	114.92541	52.609398	102.64855	163.5098	50.039154	0.16674988	0.13243379	16.371881	6.8400002	3.6213019	11.716776	4.8011279	2.5059149	2.8126869	35.817722	20.722277	6.8207383	4	0	0	1	8	50.121803	0	0	9.4210396	151.96239	56.738708	0	0.91530001	0	42.241127	47.724434	0	0	82.457382	0	79.693756	0	41.579079	6.9040699	71.586647	37.87175	0	0	29.765995	70.572739	18.104271	65.794373	82.080002	0.84582514	278.43521	328.96042	0.73699999	2.2247295	-171.71609	-992.51453	-59.08419	-9.1833897	9.1833897	-1.21008	49.419628	13.077626	-4.282443	37.061008	0.005417605	-1.605041	0.33638161	2.582772	2.372859	-3.6435766	41.343452	1.6691434	-171.84938	-990.24377	-80.149094	-9.3420095	9.3420095	-1.2476	0.58968246	4091.3743	3.8346212	2.3874593	-154.396	-965.33301	-91.226517	-9.1604404	9.1604404	-1.32428	478.78162	298.09192	180.68968	329.67868	149.10292	597.07812	361.56006	117.40224	235.51808	0.6226052	0.3773948	0.68857843	0.31142157	1.2470783	0.75516695	271.20453	1.1714724	0.00781782	3.647738	1.8044264	0.32252729	237.51562
0	O=[N+]([O-])c1ccc(C=Cc2ccc(O)c(OC)c2)c([N+](=O)[O-])c1	191	12	0.5	1	6	3.4148059	8.7411585	1292	35	12	35	60.392223	1.725492	12	7	0.19444445	12	36	3	8	0.22222222	21	0	12.001684	8.6188021	6.4002409	4.3867512	0	316.26898	23	0	15	0	0	0	2	6	0	0	24	16.982763	10.120955	10.917923	6.2491498	0	0.43892586	5.5849624	114	1.8480564	2.0041459	-2.0041459	0.14201997	0.17826472	37.25256	69.438759	16.917038	0	10.324173	13.399102	0	51.228157	24.509808	0	0	0	67.862099	10.271297	0.66183382	0.51085603	0.25940445	0.33816618	0.489144	0.078761749	199.34631	153.87135	78.133392	101.85667	147.33163	23.723274	2.003	-2.003	2.003	-2.003	0.14228657	0.17823265	0.66183382	0.51085603	0.25940445	0.33816618	0.489144	0.078761749	199.34631	153.87135	78.133392	101.85667	147.33163	23.723274	0.14228657	0.17823265	19.326389	8.909091	5.2349792	13.533203	6.1284437	3.552573	3.6059771	41.413517	17.546484	7.96731	1	0	0	1	13	0	0	0	0	174.59953	100.68199	13.566921	3.3875999	36.385113	14.171232	0	101.87002	6.37115	35.383869	0	105.85911	35.286369	16.000351	8.3337603	14.171232	36.385113	101.87002	16.858006	5.513495	105.85911	35.286369	35.383869	121.1	0.83620971	301.203	378.21732	4.098	5.9110045	-191.41281	-1165.5601	-2.87306	-9.0010204	9.0010204	-1.82355	78.642014	15.539196	-6.5854754	45.076382	0.033294097	-10.01156	1.9612474	4.0229301	0.57299656	12.008967	51.661858	4.8779039	-191.92445	-1156.0724	9.1761198	-9.2011204	9.2011204	-1.7883101	0.81867063	6291.1494	4.4600186	6.081429	-175.2489	-1139.0712	-27.03833	-9.0743704	9.0743704	-1.86474	534.58569	294.35144	240.23424	331.55054	203.03513	589.58594	481.18915	54.117207	108.39676	0.55061603	0.44938397	0.62020093	0.37979904	1.1028839	0.90011609	314.21152	1.1569053	0.0113778	4.2021313	1.6514286	0.44822779	273.375
0	O=C1OC(O)c2c1c(OC)ccc2OC	191.5	7	0.42857143	0.75	4	2.4829504	7.5551019	325	25	6	25	38.048203	1.5219281	10	5	0.1923077	6	26	1	5	0.1923077	19	0	8.3122578	6.2320509	4.3262529	2.1993587	0	210.185	15	0	10	0	0	0	0	5	0	0	16	10.999636	6.878315	7.1850705	2.9831634	0	0.59002918	5	78	2.1999803	1.6504124	-1.6504124	0.18135451	0.21985473	49.995316	59.722591	0	11.154908	10.324173	14.708499	0	24.509808	0	0	0	0	16.070677	12.775052	0.72960895	0.26776704	0.14476353	0.27039108	0.73223293	0.12562753	145.38263	53.355537	28.84573	53.878403	145.90549	25.032671	1.65	-1.65	1.65	-1.65	0.18121213	0.22	0.72960895	0.26776704	0.14476353	0.27039108	0.73223293	0.12562753	145.38263	53.355537	28.84573	53.878403	145.90549	25.032671	0.18121213	0.22	11.484375	4.47259	1.8512397	9.076623	3.4702387	1.4147507	2.09987	28.277929	17.638069	5.1120038	2	0	0	1	7	13.566921	0	0	0	122.05943	39.136806	13.566921	0.96060002	47.385002	7.7454643	10.999887	0	30.233366	70.767738	0	35.286369	8.5265026	10.486856	5.0032301	34.862103	47.385002	0	25.384508	0	35.286369	7.7454643	70.767738	64.989998	0.82627749	199.26103	254.37579	1.077	7.8588877	-130.93228	-696.33411	-164.82411	-9.2636604	9.2636604	-0.84903002	48.207527	23.200441	-0.92662299	24.942572	0.001852792	-6.5354023	0.44064847	1.5772558	0.22333936	-1.9552432	25.869194	7.5992937	-131.42268	-693.62482	-176.75761	-9.1350403	9.1350403	-0.95117998	1.4624557	1518.5471	2.687901	7.9684038	-121.70641	-684.59924	-167.64169	-9.3732901	9.3732901	-0.88067001	391.19028	286.89496	104.2953	271.8988	119.29147	473.37671	172.08725	182.59967	301.28946	0.73338985	0.26661015	0.69505513	0.30494487	1.2100933	0.43990675	213.05127	1.1096131	0.050700836	2.5007908	1.8158112	0.56309921	189.42188
0	O=C1Oc2ccccc2c2[nH0]c(N)c(cc12)C(=O)OCC	191.5	11	0.45454547	0.83333331	6	3.0926573	8.5008116	874	37	12	33	54.842098	1.6618817	12	5	0.14285715	12	35	2	5	0.14285715	21	0	11.251415	8.5938578	6.406992	4.3618073	0	284.271	21	0	15	0	0	0	2	4	0	0	23	14.982763	9.8614426	10.113392	5.8400998	0	0.48250595	5.523562	112	1.737668	1.8954427	-1.8954427	0.15874326	0.16441067	15.004698	64.384148	28.428589	0	0	14.708499	14.708499	43.257484	36.764713	0	0	5.6825762	36.288715	2.503756	0.71768016	0.47566748	0.16992612	0.28231984	0.52433252	0.11239373	187.83963	124.49725	44.475048	73.892052	137.23444	29.416998	1.8940001	-1.895	1.8940001	-1.895	0.15892291	0.16464379	0.71768016	0.47566748	0.16992612	0.28231984	0.52433252	0.11239373	187.83963	124.49725	44.475048	73.892052	137.23444	29.416998	0.15892291	0.16464379	15.879017	6.6299357	3.0623817	10.94616	4.4772253	2.0354226	2.3337345	39.809517	19.526484	7.5423217	3	0	0	1	10	32.816418	0	0	17.742489	137.13501	60.773144	0	2.0401001	43.897076	32.276459	10.999887	20.926258	54.095581	0	0	94.158241	0	40.897362	7.5000401	58.724319	27.785418	0	11.614578	8.2702427	121.11311	36.417187	33.326015	91.510002	0.79640967	261.73169	356.94064	2.2679999	4.0044503	-163.95239	-1028.5693	-97.667686	-9.3047705	9.3047705	-1.1833	74.620537	24.756487	-3.31036	44.760967	0.002644966	-2.1627016	0.62033439	3.5002203	1.2042881	0.97988659	48.071327	3.2123873	-164.35109	-1022.9722	-107.142	-9.2960796	9.2960796	-1.3586	0.27791849	3655.3254	3.5858881	3.08283	-150.08765	-1007.3994	-110.42699	-9.1577501	9.1577501	-1.2819901	494.32169	313.39734	180.92433	389.57547	104.7462	593.57458	342.85159	132.47302	250.72298	0.63399476	0.36600524	0.78810114	0.21189886	1.2007861	0.69357997	281.73026	1.1156085	0.019484427	3.8310533	1.6567068	0.53476381	254.8125
0	O=C1Oc2ccccc2C(N)=C1CN1CCOCC1	191.5	10	0.5	1	5	3.0336707	8.2023687	688	30	6	35	55.467049	1.5847728	16	3	0.081081077	6	37	2	3	0.081081077	29	0	10.594244	8.3449354	6.357985	3.9309037	0	260.293	19	0	14	0	0	0	2	3	0	0	21	13.242276	9.2507124	9.2540197	5.0580783	0	0.51875818	5.3923173	100	1.6317543	1.7059623	-1.7059623	0.17441019	0.22113164	74.077385	74.692734	17.238026	0	0	14.708499	0	12.254904	36.764713	0	0	0	16.070677	9.1548758	0.8433724	0.29120114	0.098938555	0.15662758	0.70879889	0.05768903	215.02776	74.245171	25.225552	39.934052	180.71664	14.708499	1.706	-1.705	1.706	-1.705	0.17467761	0.22111437	0.8433724	0.29120114	0.098938555	0.15662758	0.70879889	0.05768903	215.02776	74.245171	25.225552	39.934052	180.71664	14.708499	0.17467761	0.22111437	13.959184	6.1854935	3.0295858	10.784314	4.7046518	2.2762933	2.6703391	39.914688	23.601313	7.0733776	3	0	0	1	11	16.070677	0	0	17.742489	172.66652	32.370327	0	0.60759997	43.897076	10.869778	34.862103	97.171249	3.185575	3.185575	0	73.329483	0	5.2434282	7.0443401	34.862103	14.124202	0	11.614578	35.653934	70.572739	104.91672	0	64.790001	0.75297666	254.96181	345.68536	1.008	6.6965437	-146.88074	-949.33093	-65.442642	-8.9855003	8.9855003	-0.74633002	71.308479	22.837887	4.3483706	46.145874	0.018799664	-5.3981485	1.1884952	4.0719328	0.43719789	-2.9545078	41.797504	5.1629395	-147.28482	-942.89282	-64.280052	-9.2169504	9.2169504	-0.99864	0.81795424	3010.3496	3.4007697	5.8979301	-134.87761	-929.21301	-75.417282	-9.0710201	9.0710201	-0.95964998	464.87518	332.7601	132.11505	388.59244	76.282745	567.68878	225.25618	200.64505	342.43259	0.71580529	0.28419471	0.83590704	0.16409296	1.2211639	0.48455197	272.45612	1.0711646	0.076812744	3.3326073	1.4460992	0.92363584	243
0	NC=1C(=NNC=1C)C	191.5	4	0.5	1	2	1.7340068	5.6848931	58	8	0	17	24.593016	1.446648	9	3	0.17647059	0	17	2	3	0.17647059	15	0	5.0245638	3.5	2.4858887	1.5	0	111.14799	8	0	5	0	0	0	3	0	0	0	8	6.1462646	3.7320509	3.715214	1.8213673	0	0.8112781	4	38	2.5106864	0.75035125	-0.75035125	0.24289717	0.40178576	32.291866	13.399102	17.238026	8.6190128	0	0	0	37.495354	0	9.4210396	0	0	6.6511192	3.8753545	0.91839367	0.44532505	0.081606343	0.081606343	0.55467492	0	118.4644	57.442867	10.526474	10.526474	71.548012	0	0.73000002	-0.73000002	0.73000002	-0.73000002	0.21232876	0.41095892	0.94843727	0.44532505	0.051562712	0.051562712	0.55467492	0	122.33976	57.442867	6.6511192	6.6511192	71.548012	0	0.21232876	0.41095892	6.125	2.0826447	1.0650887	4.4656997	1.4391412	0.70171767	0.80334657	18.101137	9.8388634	3.084331	1	0	0	2	2	9.4210396	0	0	27.163528	58.816898	20.098654	0	0.1557	50.785416	2.7567475	0	0	0	22.176502	0	0	0	66.652031	3.31321	0	16.663008	17.888229	5.513495	32.897186	0	2.7567475	66.652031	38.049999	0.71320724	128.99088	155.8425	2.2290001	2.2325623	-60.010662	-264.68323	47.824638	-8.3258305	8.3258305	0.96586001	66.571495	25.283226	0.4060072	2.8235002	0.000147886	-1.0443714	-6.7492161	43.171543	44.616356	2.0422888	2.4174931	2.1000128	-60.207245	-264.45535	23.72184	-8.8369904	8.8369904	0.61304998	0.34464073	403.40186	1.9051015	2.3459876	-52.794834	-254.2027	28.962391	-8.3541603	8.3541603	0.55748999	295.20074	206.38846	88.812294	284.29507	10.905672	150.66357	64.83297	117.57616	85.830597	0.69914609	0.30085388	0.96305674	0.036943242	0.51037669	0.21962334	147.12389	0.96506196	0.045355063	2.0270376	1.3191142	0.43169272	115.17188
0	O=[N+]([O-])c1cccc(NN=C2C(=O)OC(OC2=O)(C)C)c1	191.5	11	0.45454547	0.83333331	6	3.2931938	8.470706	996	31	6	32	58.662041	1.8331888	11	5	0.15151516	6	33	4	6	0.18181819	23	0	11.153318	7.309401	5.8320808	3.3213673	0	293.23499	21	0	12	0	0	0	3	6	0	0	22	15.620955	8.2151785	9.7824945	4.2996597	0	0.46827638	5.4594316	108	1.8286837	2.0650842	-2.0650842	0.15588473	0.13415553	56.801674	21.089579	0	9.7275572	6.6995511	6.6995511	29.416998	49.750259	12.254904	0	13.296394	0	66.072403	0	0.59939313	0.52012271	0.24308406	0.40060687	0.47987732	0.15752283	162.92036	141.37396	66.072403	108.8885	130.43491	42.816101	2.066	-2.0650001	2.066	-2.0650001	0.15585673	0.13414043	0.59939313	0.52012271	0.24308406	0.40060687	0.47987732	0.15752283	162.92036	141.37396	66.072403	108.8885	130.43491	42.816101	0.15585673	0.13414043	17.355371	7.0507812	4.7333822	12.677401	5.062501	3.3538203	3.0561595	36.566723	19.689278	6.8702826	3	0	0	1	8	36.554882	0	0	9.4210396	127.18745	88.454216	0	1.1988	0	43.221519	69.724205	50.935009	0	16.663008	0	70.572739	0	72.165527	7.0417099	76.809822	16.663008	50.935009	0	23.401724	70.572739	18.247675	66.652031	122.81	0.8777957	271.80887	334.05838	2.5840001	4.289135	-183.27686	-1091.3417	-81.427834	-9.8722496	9.8722496	-1.57199	66.926888	20.619076	-3.9312036	35.25489	0.049669292	-2.995383	0.4421449	2.3777382	1.5548482	8.1833715	39.186092	3.8111548	-183.82748	-1082.9042	-76.411003	-9.9101601	9.9101601	-1.53563	1.1110729	4463.2524	3.9013762	3.8322852	-166.34529	-1063.6436	-105.83667	-9.8378496	9.8378496	-1.64156	491.9325	266.00528	225.9272	293.92282	198.00964	549.56689	466.53967	40.078083	83.027245	0.54073536	0.45926464	0.59748614	0.40251386	1.1171592	0.94838148	277.57816	1.2215738	0.05888433	3.7681556	1.3712598	0.91438413	240.04688
0	O=C(NC(=Cc1ccccc1)C(=O)O)C	191.5	8	0.5	1	4	2.8384478	7.5153441	390	17	6	26	41.349049	1.590348	11	6	0.23076923	6	26	3	7	0.26923078	17	0	8.2278118	6.4641018	4.3698888	3.2380338	0	205.213	15	0	11	0	0	0	1	3	0	0	15	11.259149	7.5520415	7.0922241	4.5436769	0	0.56650949	4.9068904	68	2.3708909	1.5203722	-1.5203722	0.20239474	0.21468151	31.543835	25.592316	6.6995511	8.6190128	23.273705	0	14.708499	14.463444	61.274521	0	0	0	27.133842	7.9044313	0.669909	0.50076693	0.15839145	0.33009103	0.49923307	0.17169957	148.19267	110.77624	35.038273	73.020477	110.43692	37.982204	1.52	-1.521	1.52	-1.521	0.20263158	0.21433267	0.669909	0.50076693	0.15839145	0.33009103	0.49923307	0.17169957	148.19267	110.77624	35.038273	73.020477	110.43692	37.982204	0.20263158	0.21433267	13.066667	6.5540166	5.04	9.0711193	4.4184294	3.3164847	2.6720068	30.200724	14.601277	5.6791101	3	0	0	3	8	13.566921	0	0	5.6825762	126.46796	34.357582	27.133842	1.2482001	18.01075	13.004248	47.724434	25.385227	3.185575	2.7567475	0	88.215919	17.643185	33.326015	5.5871501	47.724434	0	43.395977	5.9423227	0	88.215919	30.647432	33.326015	66.400002	0.75368059	221.21315	272.28113	1.597	4.1154842	-118.27167	-635.10809	-77.490051	-9.5965796	9.5965796	-0.29714999	52.475552	13.193872	-1.8282315	22.770536	0.083570279	-6.0260863	0.56756055	1.7296134	0.85167301	14.130397	24.598768	4.1230531	-118.60082	-631.82446	-77.070267	-9.4820995	9.4820995	-0.28283	0.73639065	1812.2048	2.9716744	3.9125626	-109.09479	-621.92615	-87.617149	-9.4729605	9.4729605	-0.38633001	407.29092	242.23698	165.05392	276.87027	130.42064	368.20023	251.04703	77.18306	117.1532	0.59475178	0.40524825	0.67978507	0.32021496	0.90402269	0.6163826	229.75365	1.0393821	0.13922541	2.7506862	1.3656199	1.0263613	197.4375
0	Brc1ccc(cc1)C1C=2C(=O)Oc3ccccc3C=2OC(=N)C1C(=O)OCC	192	11	0.45454547	0.83333331	6	3.1867745	9.3762636	1784	52	12	44	72.366684	1.6446974	16	5	0.10638298	12	47	4	6	0.12765957	31	0	16.485811	11.98061	9.5433826	6.5938582	1	442.26498	28	1	21	0	0	0	1	5	0	0	31	19.836134	13.714814	13.507239	8.6565962	0	0.39893496	5.9541965	152	1.6500095	2.2240086	-2.2240086	0.13395436	0.14159308	25.787678	68.272209	8.458519	21.568544	0	29.416998	0	69.97583	92.644463	0	0	0	44.338158	2.503756	0.78990078	0.57708466	0.12905312	0.21009924	0.42291531	0.081046119	286.70724	209.46222	46.841915	76.258911	153.50395	29.416998	2.2249999	-2.221	2.2249999	-2.221	0.13393259	0.141828	0.78990078	0.57708466	0.12905312	0.21009924	0.42291531	0.081046119	286.70724	209.46222	46.841915	76.258911	153.50395	29.416998	0.13393259	0.141828	21.240376	9.0133333	4.1259766	16.688913	7.0145612	3.1892283	4.1809072	55.788689	26.445312	10.649616	3	0	0	1	17	27.133842	0	0	0	234.85463	66.794838	17.742489	4.1230698	10.999887	20.305529	69.724205	20.926258	10.781946	3.185575	4.4107962	181.11597	0	84.523537	10.55387	69.724205	10.999887	36.082764	19.210949	8.2985325	141.14548	41.231789	79.280106	85.68	0.88245082	362.96616	501.17807	4.3520002	4.1318316	-219.81949	-1665.0492	-86.157143	-9.5467396	9.5467396	-1.1891201	76.994904	23.099993	-3.9384592	51.550682	0.041782741	-5.5671945	0.58967865	4.9607339	0.49058688	-3.2479615	55.48914	4.0605216	-220.0652	-1648.9259	-103.61943	-9.4535103	9.4535103	-1.29488	0.42570648	7791.9937	4.1974254	3.9273539	-204.5435	-1639.8805	-98.945381	-9.5427103	9.5427103	-1.2159899	635.32452	313.09396	322.23056	521.56348	113.76107	696.63403	715.67407	9.1366091	19.040033	0.4928095	0.50719053	0.8209402	0.17905979	1.0965011	1.1264701	392.2793	1.2406294	0.2058173	3.0212469	2.3885927	1.3706518	356.48438
0	O=C1OCCOC(=O)c2ccccc2C(=O)OCCOC(=O)c2ccccc21	192	12	0.33333334	0.5	8	3.362447	9.3602324	1976	46	12	44	65.776428	1.4949188	16	0	0	12	46	4	0	0	30	0	14.713216	11.447229	8.4423943	5.6547008	0	384.34	28	0	20	0	0	0	0	8	0	0	30	19.93251	13.104083	13.575387	7.6329932	0	0.38983503	5.9068904	140	1.6458937	2.7096031	-2.7096031	0.1087385	0.11407732	0	136.88551	0	0	0	58.833996	0	49.019615	49.019615	0	0	0	54.267685	10.015024	0.65613842	0.45336077	0.17953986	0.34386161	0.54663926	0.16432175	234.92474	162.32195	64.282707	123.11671	195.7195	58.833996	2.7119999	-2.7079999	2.7119999	-2.7079999	0.10877581	0.11410635	0.65613842	0.45336077	0.17953986	0.34386161	0.54663926	0.16432175	234.92474	162.32195	64.282707	123.11671	195.7195	58.833996	0.10877581	0.11410635	22.68	11.4075	6.25	16.478287	8.1824789	4.4422231	4.8154726	52.284687	28.987312	9.7800894	4	0	0	0	16	54.267685	0	0	0	223.53601	68.849022	0	2.0276	0	30.981857	43.99955	83.705032	108.19116	0	0	141.14548	0	0	9.4013996	139.44841	0	0	12.7423	0	141.14548	114.68689	0	105.2	0.81300157	358.04144	472.742	2.9300001	4.542335	-231.7182	-1744.8179	-255.70966	-10.25026	10.25026	-0.62904	90.110756	15.77715	-2.5452633	47.478985	1.1178876	-2.6688254	0.93099928	3.3386238	0.71399409	21.467112	50.024246	4.786922	-232.40013	-1718.1923	-249.2551	-9.9701204	9.9701204	-0.70842999	0.38375357	5209.0962	3.681488	4.2511778	-215.27385	-1714.9252	-249.46851	-10.26516	10.26516	-0.64288002	572.46027	332.35474	240.10551	458.19836	114.26189	901.34607	650.20575	92.249237	251.14035	0.58057261	0.41942739	0.80040205	0.19959795	1.574513	1.1358094	373.0603	1.150288	0.2021044	3.3206587	1.8800336	1.4928361	334.125
0	OC1CCC2C3CCC4CC(O)(C#C)CCC4(C)C3CCC21C	192	11	0.45454547	0.83333331	6	3.1015382	8.7622452	1054	49	0	55	63.736118	1.1588385	32	5	0.086206898	0	58	0	6	0.10344828	57	1	14.72249	13.828063	9.7055511	9.2237453	0	316.48499	23	0	21	0	0	0	0	2	0	0	26	16.457819	14.457819	10.823081	9.7457304	0	0.46357921	5.7004399	138	1.5970669	1.5589148	-1.5589148	0.13559583	0.25096861	119.43081	9.1703148	4.2653861	0	20.648346	0	0	78.311821	53.303848	25.854858	0	0	0	15.535081	0.88918483	0.52984613	0.047577664	0.11081518	0.47015387	0.063237526	290.33704	173.00562	15.535081	36.183426	153.51485	20.648346	1.563	-1.558	1.563	-1.558	0.1349968	0.25096276	0.88918483	0.52984613	0.047577664	0.11081518	0.47015387	0.063237526	290.33704	173.00562	15.535081	36.183426	153.51485	20.648346	0.1349968	0.25096276	16.467455	5.2471604	2.2171831	15.51279	4.9289913	2.0782862	3.3244526	59.901375	34.982624	9.1409693	2	0	0	2	21	0	0	0	0	263.60297	0	27.133842	3.754308	50.770454	0	6.4686494	17.030573	49.131367	0	0	0	169.81564	66.652031	9.15166	0	50.770454	17.643185	23.499224	0	169.81564	31.488184	66.652031	40.459999	0.66409546	326.52048	476.56552	4.6059999	2.3639505	-163.50703	-1448.517	-80.102081	-10.2983	10.2983	1.8234299	393.05862	233.14069	-0.71352142	92.881706	0.051577143	-4.8242335	-0.82936513	41.350533	0.041983444	26.721392	93.543648	2.7313671	-163.97835	-1402.8268	-25.54788	-10.46749	10.46749	1.91901	0.61756659	3863.4065	3.4938853	2.8410614	-154.76894	-1408.6433	-72.067162	-10.52929	10.52929	1.86327	540.0766	377.31552	162.76108	466.42459	73.651993	589.74414	253.58177	214.55443	336.16238	0.69863331	0.30136666	0.86362678	0.13637324	1.0919639	0.46952927	363.72192	0.91934639	0.21067671	3.0078623	1.6422681	1.3805947	344.25
0	Brc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NN=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O	192	15	0.46666667	0.875	8	3.6565311	9.8996134	3392	63	12	46	91.050705	1.9793632	12	7	0.14285715	12	49	7	8	0.1632653	30	0	18.560835	10.464102	10.062251	4.9820509	0	530.25098	34	1	19	0	0	0	7	7	0	0	37	24.731321	12.170844	16.111969	6.9494896	0	0.34317648	6.2094536	184	1.4717909	3.2604616	-3.2604616	0.091363333	0.10990569	50.498291	65.522102	13.399102	23.937576	10.324173	39.298164	0	55.879753	36.764713	0	22.717434	3.8753545	94.995941	7.7675405	0.6323095	0.52237904	0.25092661	0.36769053	0.47762093	0.1167639	268.71896	222.00073	106.63883	156.26117	202.97942	49.622337	3.26	-3.2579999	3.26	-3.2579999	0.091411039	0.10988336	0.6323095	0.52237904	0.25092661	0.36769053	0.47762093	0.1167639	268.71896	222.00073	106.63883	156.26117	202.97942	49.622337	0.091411039	0.10988336	27.046019	11.170909	5.3540225	20.197752	8.263442	3.9341214	4.9089108	57.805515	22.136484	11.485279	5	0	0	3	13	45.975922	0	0	18.842079	187.10063	142.41699	13.566921	2.5381999	21.012543	48.090523	47.724434	127.25524	3.185575	69.408775	0	114.15764	0	56.981083	12.4211	61.895664	33.326015	148.26778	6.37115	37.213753	105.85911	16.031063	78.85128	198.03	0.98820025	424.98013	536.58252	3.1500001	10.472844	-287.56448	-2199.2002	95.932266	-9.1940403	9.1940403	-1.9996901	127.3306	37.845982	-7.8573279	63.242336	0.11899817	-11.879661	2.5301795	7.7023058	2.7244921	15.8908	71.099663	9.1327629	-287.95203	-2185.1953	84.939331	-9.25109	9.25109	-1.87963	1.6725521	9691.0312	4.2750802	9.791028	-258.94333	-2146.865	35.51696	-9.1125803	9.1125803	-2.0594399	646.80078	314.66901	332.13181	386.08698	260.71381	1025.8209	1082.0853	17.46279	56.264431	0.48650065	0.51349938	0.59691793	0.40308207	1.5859921	1.6729809	423.2164	1.3766607	0.11534386	3.8926351	2.3294621	1.3220289	385.17188
0	O=C(OC1CCC2(C)C(CC(=C)C3C4CCC(OC(=O)c5ccccc5)C4(C)CCC32)C1)c1ccccc1	192	20	0.5	1	10	3.9786575	10.174894	4921	73	12	78	96.410515	1.2360322	40	8	0.096385539	12	83	3	9	0.10843374	68	0	22.734558	21.101564	14.491262	13.203362	0	512.69	38	0	34	0	0	0	0	4	0	0	43	26.492989	23.078775	18.292498	15.504804	0	0.325683	6.4262648	216	1.1043206	2.3959002	-2.3959002	0.12274356	0.12859647	115.31712	69.525261	0	0	0	29.416998	0	118.63012	135.53459	0	0	0	27.133842	5.0075121	0.87702239	0.57196528	0.064210095	0.12297763	0.42803469	0.058767539	439.00708	286.30606	32.141354	61.558353	214.25937	29.416998	2.398	-2.3959999	2.398	-2.3959999	0.12260217	0.12854758	0.87702239	0.57196528	0.064210095	0.12297763	0.42803469	0.058767539	439.00708	286.30606	32.141354	61.558353	214.25937	29.416998	0.12260217	0.12854758	28.135208	11.349586	5.2445369	23.010126	9.2291069	4.2476287	5.5884976	89.719719	49.47628	14.972976	2	0	0	0	32	27.133842	0	0	0	405.15506	34.424511	0	7.6464	0	15.490929	34.937073	0	71.73877	3.185575	0	176.43184	150.94725	98.752823	14.7541	69.724205	0	17.643185	22.494022	0	327.37909	15.490929	98.752823	52.599998	0.68958127	500.56543	743.4801	8.1780005	3.8348799	-268.24576	-2657.9255	-121.32543	-9.5925703	9.5925703	-0.34151	446.92963	251.30078	-1.0752211	136.47899	0.13082266	-2.54442	1.5046407	40.48196	0.19319353	17.332489	137.4942	0							0.35547134	17031.084	5.7635984	0							828.39258	522.55597	305.83658	780.0188	48.373764	1253.0892	732.78442	216.71941	520.30481	0.63080716	0.36919281	0.94160527	0.058394738	1.5126756	0.88458598	556.23926	0.95841098	0.076406747	5.1148367	2.1112902	1.4138315	534.9375
0	O=[N+]([O-])c1ccccc1C(=Cc1ccccc1)C(=O)O	192	9	0.44444445	0.80000001	5	2.995146	8.3798256	791	29	12	31	48.922977	1.5781606	11	5	0.15625	12	32	3	6	0.1875	17	0	10.392674	8.2735023	5.8318701	4.8153839	0	269.25598	20	0	15	0	0	0	1	4	0	0	21	14.53517	9.957819	9.5922241	6.9494896	0	0.48464775	5.3923173	98	2.024152	1.6254112	-1.6254112	0.17967321	0.20147099	12.254904	51.098972	0	0	10.324173	21.408051	0	26.718348	85.784325	0	0	0	47.497971	7.7675405	0.66902679	0.63825548	0.21025151	0.33097324	0.36174452	0.12072173	175.85655	167.76819	55.265511	86.997734	95.086098	31.732224	1.627	-1.624	1.627	-1.624	0.17947142	0.20135468	0.66902679	0.63825548	0.21025151	0.33097324	0.36174452	0.12072173	175.85655	167.76819	55.265511	86.997734	95.086098	31.732224	0.17947142	0.20135468	16.371881	7.8520408	4.4963264	10.88083	5.0947337	2.8663573	2.7717464	38.042725	14.239277	7.3784184	2	0	0	2	14	0	0	0	0	168.7386	55.3391	27.133842	3.22	0	14.83108	23.862217	76.320236	6.37115	0	0	161.97423	17.643185	2.7567475	7.5045199	30.947832	0	76.320236	6.37115	5.9423227	158.78867	25.388649	0	83.120003	0.78083074	262.85428	344.83273	3.8659999	4.6612577	-154.21068	-955.41193	-12.66148	-9.7337198	9.7337198	-1.24097	72.136353	6.0896564	-6.1024804	37.487411	0.03267657	-5.6727481	0.92908484	3.3352611	3.5293574	24.262259	43.589893	4.1016641	-154.54947	-945.8266	0.28191999	-9.7365704	9.7365704	-1.22023	1.1704522	2780.6143	3.2135694	5.0850959	-142.22205	-938.14337	-15.3672	-9.8179102	9.8179102	-1.36759	473.90585	225.89035	248.0155	347.18802	126.7178	367.52359	402.77716	22.125151	35.253574	0.47665659	0.52334338	0.73260975	0.26739025	0.77552027	0.84990966	272.12317	1.1042153	0.088422522	3.1632113	1.5055443	0.94061011	243.84375
0	O=[N+]([O-])c1cc(NC(=O)C)ccc1C=Cc1ccccc1	192	12	0.5	1	6	3.3468463	8.4759655	1016	28	12	35	55.467049	1.5847728	14	6	0.16666667	12	36	3	7	0.19444445	21	0	11.445461	9.2735023	6.3522806	5.059401	0	282.29898	21	0	16	0	0	0	2	3	0	0	22	15.242276	10.957819	10.058551	7.1766701	0	0.46827638	5.4594316	102	1.812232	1.6191828	-1.6191828	0.17300509	0.20142892	50.498291	48.890434	0	8.6190128	12.949531	6.6995511	0	38.973251	73.529427	0	0	0	47.497971	0.13689101	0.76620829	0.5564304	0.165517	0.23379174	0.44356957	0.068274729	220.51041	160.13753	47.634861	67.283943	127.65682	19.649082	1.619	-1.619	1.619	-1.619	0.17294626	0.20135887	0.76620829	0.5564304	0.165517	0.23379174	0.44356957	0.068274729	220.51041	160.13753	47.634861	67.283943	127.65682	19.649082	0.17294626	0.20135887	17.355371	8.5850182	5.6055365	11.784836	5.7056432	3.6641545	3.2019081	42.101101	18.178898	8.0146303	1	0	0	1	14	13.566921	0	0	5.6825762	195.93851	60.279682	0	3.7235999	0	30.35515	23.862217	50.935009	6.37115	0	0	141.14548	35.286369	38.839512	8.27701	30.947832	0	50.935009	6.37115	23.524246	141.14548	40.545151	33.326015	74.919998	0.74875045	287.79434	377.02679	3.7709999	5.4785142	-156.63051	-973.28528	33.835201	-8.9406099	8.9406099	-1.20498	72.923294	16.879768	-4.2410235	38.274727	0.041452993	-6.723434	0.86907595	3.3443122	0.51040429	13.513958	42.515751	5.5783114	-156.94193	-962.8302	46.229321	-9.1735096	9.1735096	-1.04206	1.2500501	4860.0947	4.1492319	5.5843682	-143.66774	-949.41821	14.74253	-9.13587	9.13587	-1.0961699	523.65607	287.43033	236.22575	395.93774	127.71832	465.3497	382.44949	51.204578	82.900215	0.54889143	0.45110857	0.75610268	0.24389735	0.88865519	0.73034477	305.12051	1.0358409	0.011610612	4.0924273	1.6995342	0.44096947	272.53125
0	[S+2]([O-])([O-])(Oc1ccccc1)c1cc([N+](=O)[O-])ccc1C=Cc1ccc([N+](=O)[O-])cc1[S+2]([O-])([O-])Oc1ccccc1	192	17	0.47058824	0.8888889	9	3.8387649	10.384705	5452	65	24	58	105.27354	1.815061	18	10	0.16393442	24	61	3	11	0.18032786	34	0	21.818705	14.392304	14.018622	8.2081184	0	582.56598	40	0	26	0	0	0	2	10	0	2	43	28.915638	17.346724	18.959164	11.882143	0	0.302118	6.4262648	210	1.4523956	3.1736913	-3.1736913	0.098081388	0.081396066	41.426846	89.250099	47.535374	0	0	13.399102	8.3692026	49.019615	122.54904	0	0	64.033043	77.752289	0	0.68138981	0.61042833	0.27620453	0.31861019	0.38957167	0.042405684	349.78098	313.354	141.78534	163.55363	199.98062	21.768305	3.178	-3.174	3.178	-3.174	0.097860292	0.081285447	0.68138981	0.61042833	0.27620453	0.31861019	0.38957167	0.042405684	349.78098	313.354	141.78534	163.55363	199.98062	21.768305	0.097860292	0.081285447	32.904274	14.650364	9.0113001	25.805729	11.414069	6.9883747	7.363709	73.782272	38.973724	14.408336	4	0	0	0	24	64.033043	0	0	0	305.39526	131.09399	0	5.2087998	17.090828	110.51461	17.166298	101.87002	6.37115	3.1014678	0	282.29095	35.286369	16.000351	14.36324	110.51461	17.090828	104.97148	16.858006	5.513495	282.29095	35.286369	17.166298	178.38	0.87901759	513.33459	662.74664	6.4380002	1.78526	-328.40149	-2762.9644	-64.381416	-9.5928497	9.5928497	-2.2402599	88.405312	18.319736	-20.290859	61.557972	0.025226805	-20.563856	2.7219834	7.0785332	1.2287967	-1.2981434	81.848831	4.4747868	-331.60037	-2728.2129	253.42326	-9.6134796	9.6134796	-2.7044401	0.12759472	15434.488	5.1472297	2.7344449	-302.74506	-2698.0764	-90.077271	-9.6147804	9.6147804	-2.07147	810.36041	371.72324	438.63715	536.43292	273.92743	1181.3364	1392.2344	66.913925	210.8979	0.45871347	0.54128653	0.66196835	0.33803162	1.4577914	1.7180434	531.17102	1.2362553	0.035616264	4.4753041	3.0158708	0.84459156	471.23438
0	Oc1cc2c(c[nH0]cc2Cc2ccccc2)cc1OC	192.5	11	0.45454547	0.83333331	6	3.1442375	8.3463097	812	31	16	35	49.434677	1.4124194	15	5	0.13513513	17	37	0	5	0.13513513	20	0	11.205935	9.9032593	6.4522181	5.0998411	0	265.31198	20	0	17	0	0	0	1	2	0	0	22	13.949383	11.53517	9.7751884	7.0824828	0	0.49991596	5.4594316	104	1.6089656	1.3770013	-1.3770013	0.15789518	0.2594445	69.228798	51.184631	16.917038	0	10.324173	0	0	39.836739	61.274521	0	0	0	5.6825762	10.271297	0.90073258	0.44222283	0.06026702	0.099267408	0.55777717	0.039000385	238.44173	117.06513	15.953873	26.278046	147.65465	10.324173	1.377	-1.374	1.377	-1.374	0.15758896	0.25982532	0.90073258	0.40935293	0.06026702	0.099267408	0.59064704	0.039000385	238.44173	108.36382	15.953873	26.278046	156.35596	10.324173	0.15758896	0.25982532	14.917356	6.8400002	3.4425001	10.526089	4.729671	2.345222	2.4892468	42.625896	19.634106	7.9753742	2	0	0	1	15	5.6825762	0	0	0	211.55956	19.420795	13.566921	3.5397699	36.385113	16.78553	0	0	6.37115	54.252274	0	163.07693	0	10.486856	7.9207802	0	53.170643	0	16.858006	5.1459289	176.79941	0	35.383869	42.349998	0.70782435	264.71979	374.82742	3.6600001	3.398262	-140.05069	-914.67609	-6.9243999	-8.6939898	8.6939898	-0.66455001	70.54969	11.283116	1.4030316	52.009315	0.001668816	-3.9764788	0.65383834	5.7316976	0.39358926	0.87005544	50.606285	3.248302	-140.31989	-908.87622	-12.04404	-8.6139002	8.6139002	-0.72431999	0.52961594	3307.8003	3.530947	3.4406023	-129.81857	-898.25891	-10.53056	-8.8558302	8.8558302	-0.72658998	493.90823	335.75217	151.09737	433.44028	60.467964	462.33072	207.60777	184.6548	254.72295	0.6797865	0.30592194	0.87757248	0.12242753	0.93606603	0.42033672	292.62564	1.0030106	0.085716739	3.3695316	1.7456751	0.98651195	264.51562
0	OC1(C)CCC2C3CCC4CC5(OCCO5)CCC4(C)C3CCC21C	192.5	11	0.45454547	0.83333331	6	3.2019908	8.9968863	1327	54	0	61	72.795296	1.1933655	36	4	0.061538462	0	65	0	4	0.061538462	65	0	16.351286	15.087576	10.800906	9.5917006	0	348.52698	25	0	22	0	0	0	0	3	0	0	29	17.501789	15.087576	11.798807	9.5917006	0	0.44574744	5.8579812	156	1.4141424	1.6898432	-1.6898432	0.12437289	0.22978339	149.62959	46.96413	0	1.1085443	10.324173	0	0	79.656868	37.495354	0	0	0	0	12.775052	0.93164974	0.38445288	0.037801191	0.068350263	0.61554712	0.030549072	314.85449	129.92728	12.775052	23.099226	208.02644	10.324173	1.692	-1.687	1.692	-1.687	0.12411348	0.22999407	0.93164974	0.38445288	0.037801191	0.068350263	0.61554712	0.030549072	314.85449	129.92728	12.775052	23.099226	208.02644	10.324173	0.12411348	0.22999407	17.122473	5.287797	2.1797709	17.122473	5.287797	2.1797709	3.6216063	65.130547	43.18745	9.7312756	3	0	0	1	22	5.0075121	0	0	0	284.56146	0	13.566921	4.5232	25.385227	0	21.999775	41.852516	17.643185	0	0	0	169.81564	99.978043	9.6985798	21.999775	25.385227	17.643185	0	0	169.81564	41.852516	99.978043	38.689999	0.68111247	337.9537	511.70258	5.4990001	0.9042179	-185.45631	-1673.8816	-186.92245	-10.02117	10.02117	2.35585	104.95647	17.668436	-3.1463523	43.035206	0	-1.8308351	0.40048367	11.094686	0.045759186	32.75766	46.181557	0.67935705	-186.06432	-1647.686	-124.50636	-10.5731	10.5731	2.60022	0.25120828	5243.4448	3.8787353	1.0549754	-175.41714	-1650.7422	-170.40349	-10.3882	10.3882	2.5016401	568.89886	472.66483	96.234009	526.59375	42.305099	799.7489	162.34677	376.43082	637.4021	0.8308416	0.16915838	0.92563689	0.074363135	1.405784	0.2853702	382.12613	0.95507288	0.14205042	3.5865552	1.5392387	1.3517575	364.92188
0	O=C(O)C(CCCC(C)C)C1=CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1	192.5	15	0.46666667	0.875	8	3.6225669	9.5066099	2470	58	0	74	86.147705	1.1641582	44	12	0.15584415	0	77	2	12	0.15584415	75	0	19.699652	18.396976	12.762918	12.076988	0	416.646	30	0	27	0	0	0	0	3	0	0	33	21.681435	18.681435	14.164375	12.432324	0	0.37824166	6.044394	168	1.440727	2.0329366	-2.0329366	0.13121095	0.19245002	170.61543	13.4357	0	0	20.648346	14.708499	0	78.311821	106.85678	0	0	0	13.566921	15.535081	0.85136724	0.49407697	0.067105003	0.14863276	0.50592303	0.081527762	369.21973	214.2706	29.102001	64.458847	219.40799	35.356846	2.0380001	-2.0339999	2.0380001	-2.0339999	0.1310108	0.19223206	0.85136724	0.49407697	0.067105003	0.14863276	0.50592303	0.081527762	369.21973	214.2706	29.102001	64.458847	219.40799	35.356846	0.1310108	0.19223206	23.168043	8.7412529	4.0833335	21.865988	8.2329874	3.8402958	6.0007467	79.264893	49.059109	12.113511	3	0	0	3	26	0	0	0	0	331.25403	14.708499	40.700764	6.4534001	25.385227	7.7454643	30.330866	25.385227	26.464777	3.185575	0	17.643185	207.55246	133.30406	12.10146	23.862217	25.385227	51.850002	9.6542244	0	225.19565	7.7454643	133.30406	57.529999	0.66111082	433.67859	630.22107	6.3080001	3.6763268	-218.02731	-2087.2195	-203.76042	-9.7021503	9.7021503	0.61574	99.94091	25.983368	-0.22786988	57.424335	0.026484955	-5.5714135	0.48305836	11.804103	0.14849579	4.2195601	57.652206	3.4817555	-218.72362	-2053.3826	-130.59074	-10.02681	10.02681	0.31558001	0.52868122	9897.8701	4.8740196	3.0788798	-206.49994	-2067.0442	-174.91313	-9.8141098	9.8141098	0.49621999	698.95752	513.89642	185.0611	594.75763	104.19991	1047.3209	376.41428	328.83536	670.90668	0.73523271	0.26476729	0.85092098	0.14907902	1.4984043	0.53853667	478.87381	0.92820048	0.074882187	4.6749783	1.7848032	1.2792896	448.875
0	O=[N+]([O-])c1ccc(cc1)C=C1CC(C)CC(=Cc2ccc([N+](=O)[O-])cc2)C1=O	192.5	16	0.5	1	8	3.7334242	9.2958584	2294	43	12	46	73.176895	1.5908021	18	5	0.10416666	12	48	5	7	0.14583333	31	0	15.200735	12.265066	8.7800226	7.3983884	1	378.384	28	0	21	0	0	0	2	5	0	0	30	20.258783	14.104083	13.329408	9.7759895	0	0.38983503	5.9068904	144	1.4838566	1.7971489	-1.7971489	0.15088369	0.15987988	87.559784	50.709927	0	8.458519	0	13.399102	0	95.349129	18.747677	0	0	0	81.429016	0	0.73336911	0.54976547	0.22895627	0.26663089	0.45023453	0.037674632	260.82504	195.52582	81.429016	94.828117	160.12733	13.399102	1.8	-1.795	1.8	-1.795	0.15055555	0.15988858	0.73336911	0.54976547	0.22895627	0.26663089	0.45023453	0.037674632	260.82504	195.52582	81.429016	94.828117	160.12733	13.399102	0.15055555	0.15988858	22.68	10.346939	6.25	15.881892	7.1418777	4.2698908	4.0509472	55.172276	23.147726	10.295803	1	0	0	0	20	13.566921	0	0	0	238.20915	89.719719	0	4.9689999	0	19.858843	23.862217	101.87002	10.781946	6.37115	0	141.14548	73.023178	38.839512	10.55518	38.033447	0	106.28081	12.7423	5.513495	178.88228	40.97398	33.326015	108.71	0.77698541	355.65317	486.98984	5.039	1.2341596	-214.43007	-1495.4891	39.03611	-10.39689	10.39689	-1.45935	83.109787	9.934617	-3.8346863	59.135368	0.004156053	-9.2603006	2.4104931	4.9621687	0.30742228	6.6629863	62.970055	2.0768125	-214.88261	-1478.5151	68.651108	-10.4389	10.4389	-1.5439399	0.39246553	10929.925	5.3745513	1.4627306	-197.37184	-1465.2007	13.18717	-10.5401	10.5401	-1.5135	634.92603	365.22357	264.04779	438.69385	196.23222	657.4024	473.96579	101.17577	183.43663	0.57522219	0.41587171	0.69093686	0.30906311	1.0353999	0.7464897	386.45493	1.0793144	0.060665958	4.5489473	1.4351529	1.1204267	350.57812
0	O=C(OC1(CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1)C(=O)C)C	192.5	12	0.5	1	6	3.3152752	9.2247419	1680	57	0	63	78.409409	1.2445939	36	8	0.12121212	0	66	2	8	0.12121212	64	0	17.42267	15.750712	11.009766	9.93507	1	376.53699	27	0	23	0	0	0	0	4	0	0	30	19.61252	15.905413	12.622298	10.128447	0	0.41024774	5.9068904	158	1.573319	1.8673016	-1.8673016	0.13920859	0.20952088	163.7708	9.1703148	0	8.458519	10.324173	14.708499	0	97.059494	37.495354	0	0	0	27.133842	10.271297	0.83499187	0.45444897	0.098852798	0.16500814	0.545551	0.066155344	315.9545	171.95999	37.40514	62.437809	206.43231	25.032671	1.872	-1.8660001	1.872	-1.8660001	0.1388889	0.20953912	0.83499187	0.45444897	0.098852798	0.16500814	0.545551	0.066155344	315.9545	171.95999	37.40514	62.437809	206.43231	25.032671	0.1388889	0.20953912	20.280001	6.7680135	2.970839	18.924694	6.2982693	2.7589812	4.4145484	67.692551	43.18745	10.438833	3	0	0	1	21	27.133842	0	0	0	277.20294	25.670774	13.566921	4.2809	25.385227	13.433075	65.19297	0	17.643185	0	0	0	169.81564	133.30406	10.29118	58.724319	25.385227	17.643185	6.4686494	0	169.81564	13.433075	133.30406	63.599998	0.69507152	378.3923	541.72406	4.5700002	3.1623867	-204.88457	-1869.1017	-212.72205	-10.051	10.051	0.61601001	108.78497	26.690062	-2.8968303	49.549278	0.061148152	-1.0934095	0.55770874	11.609429	0.22546169	20.317345	52.44611	2.5107977	-205.54242	-1827.7557	-143.29494	-10.5865	10.5865	0.56006998	0.68095446	6022.4531	3.99929	2.8403425	-193.28075	-1838.7229	-202.23572	-10.27314	10.27314	0.55290997	600.10773	456.26495	143.84277	515.86877	84.238937	854.12799	268.41061	312.42215	585.71735	0.76030505	0.23969492	0.85962695	0.14037304	1.4232911	0.44727075	405.83868	0.96803916	0.12587155	3.6853368	1.5994473	1.3074979	388.96875
0	Brc1ccc(cc1)C=C1N=C(OC1=O)c1ccccc1	192.5	12	0.5	1	6	3.2958593	8.3204279	875	27	12	30	47.987438	1.5995812	10	2	0.0625	12	32	3	3	0.09375	17	0	12.001174	8.7735023	6.8509674	4.809401	0	328.16501	20	1	16	0	0	0	1	2	0	0	22	13.949383	10.53517	9.7203465	6.932653	0	0.49991596	5.4594316	104	1.4843547	1.3098967	-1.3098967	0.24323471	0.19625764	4.4607477	42.653858	6.6995511	12.949531	0	0	14.708499	38.973251	129.40918	0	0	5.6825762	16.070677	0	0.86575592	0.70003748	0.080090657	0.1342441	0.29996255	0.054153435	235.14612	190.13568	21.753254	36.461754	81.472191	14.708499	1.3099999	-1.309	1.3099999	-1.309	0.24351145	0.19633308	0.86575592	0.70003748	0.080090657	0.1342441	0.29996255	0.054153435	235.14612	190.13568	21.753254	36.461754	81.472191	14.708499	0.24351145	0.19633308	14.917356	6.8400002	3.8144045	11.430979	5.1621175	2.8467069	2.9504025	40.581928	16.416071	8.1271963	2	0	0	0	14	19.249496	0	0	0	208.37909	36.861336	0	3.8669	0	12.560065	34.862103	0	6.37115	19.542276	0	161.84377	17.643185	45.954094	8.1913996	34.862103	16.78553	0	9.1278973	3.0551045	158.78867	30.203249	45.954094	38.66	0.88206339	271.60788	372.04242	4.744	3.3271787	-146.76849	-855.64856	40.407959	-9.35812	9.35812	-1.27923	56.500103	13.838078	0.65422076	34.815769	0.006607941	-1.5380592	-0.26883236	2.6490707	0.13406307	5.4594092	34.161549	3.2405841	-146.74449	-853.46399	9.7869701	-9.2947502	9.2947502	-1.23632	0.54651082	6883.8286	4.5800362	2.6592917	-136.62192	-839.57904	24.221689	-9.4209099	9.4209099	-1.30848	528.97491	233.07814	295.89676	467.12613	61.848755	305.33237	387.32886	62.818626	81.996506	0.4406223	0.55937773	0.8830781	0.11692191	0.57721519	0.73222542	295.04285	1.2327616	0.038054205	4.1409788	1.2252964	0.80780095	266.20312
0	Clc1ccc(cc1)C=C1N=C(OC1=O)c1ccccc1	192.5	12	0.5	1	6	3.2958593	8.3204279	875	27	12	30	47.987438	1.5995812	10	2	0.0625	12	32	3	3	0.09375	17	0	11.171106	8.7735023	6.4359336	4.809401	0	283.71399	20	0	16	1	0	0	1	2	0	0	22	13.949383	10.53517	9.7203465	6.932653	0	0.49991596	5.4594316	104	1.4843547	1.333717	-1.333717	0.23889051	0.19275247	6.7282863	42.653858	6.6995511	12.949531	0	0	14.708499	38.973251	115.36627	0	0	5.6825762	16.070677	0	0.85967207	0.67771649	0.083720289	0.14032792	0.32228351	0.056607619	223.37076	176.09277	21.753254	36.461754	83.739731	14.708499	1.3329999	-1.335	1.3329999	-1.335	0.23930983	0.19250937	0.85967207	0.67771649	0.083720289	0.14032792	0.32228351	0.056607619	223.37076	176.09277	21.753254	36.461754	83.739731	14.708499	0.23930983	0.19250937	14.917356	6.8400002	3.8144045	10.81487	4.8675213	2.6776109	2.6320803	39.711929	15.54607	7.877461	2	0	0	0	14	19.249496	0	0	0	196.60371	36.861336	0	3.7107999	0	12.560065	34.862103	0	6.37115	19.542276	0	162.28926	17.643185	39.148643	7.8839998	34.862103	16.78553	0	9.1278973	3.5006065	158.78867	30.203249	39.148643	38.66	0.79026592	259.83252	359.0108	4.5380001	3.1701288	-147.65752	-859.17163	28.421209	-9.3582897	9.3582897	-1.23607	56.230789	13.746696	0.59874064	34.461304	0.004544569	-1.7686509	-0.26252955	2.6271999	0.11868959	5.6535764	33.86256	3.7048018	-147.04745	-855.36932	-0.64916998	-9.3255596	9.3255596	-1.25106	0.59988028	5158.8296	4.2641768	2.4461091	-135.03445	-840.72058	9.4660702	-9.31775	9.31775	-1.27293	511.90137	238.72858	273.17279	450.46094	61.440445	318.22519	364.68567	34.444221	46.460491	0.46635658	0.53364342	0.87997603	0.12002399	0.62165332	0.71241397	284.70309	1.0970755	0.040325727	4.1298733	1.2117517	0.82933086	258.60938
0	O=C1CCC2CCC1(C)C2(C)C	193	4	0.25	0.33333334	3	1.8640336	6.9308162	157	24	0	30	34.094318	1.1364774	18	3	0.096774191	0	31	1	3	0.096774191	30	0	8.3140259	7.9057775	5.0164027	4.8122783	0	166.26399	12	0	11	0	0	0	0	1	0	0	13	8.9831276	7.9831276	5.4829988	4.9056487	0	0.68129086	4.7004399	70	2.3762324	0.65296757	-0.65296757	0.21397159	0.45455655	85.478264	0	8.458519	0	0	0	0	26.103939	56.243034	0	0	0	13.566921	0	0.92853898	0.505207	0.071461007	0.071461007	0.49479297	0	176.28375	95.913895	13.566921	13.566921	93.936783	0	0.65600002	-0.65399998	0.65600002	-0.65399998	0.21341464	0.45412844	0.92853898	0.505207	0.071461007	0.071461007	0.49479297	0	176.28375	95.913895	13.566921	13.566921	93.936783	0	0.21341464	0.45412844	8.5917158	2.2727273	0.87890625	7.9262309	2.0800889	0.79939747	1.3739387	32.164272	20.635727	4.9250817	1	0	0	0	10	13.566921	0	0	0	153.66786	8.458519	0	2.7918	0	5.6876111	23.862217	0	4.4107962	0	0	0	75.473625	99.978043	4.8853002	23.862217	0	4.4107962	0	0	75.473625	5.6876111	99.978043	17.07	0.64945936	189.85068	256.00369	2.342	2.8816626	-85.763901	-545.86591	-64.432259	-10.11527	10.11527	1.01376	270.83295	157.38705	-0.032206021	58.805302	0.11281551	-1.0674604	0.88610661	44.571835	0.003970064	9.3701267	58.777447	4.0742149	-85.835815	-523.75781	69.801788	-6.67381	6.67381	-2.88411	0.58369797	760.30341	2.1384268	2.707736	-81.339233	-535.35242	-64.025558	-10.36064	10.36064	0.93431997	350.49899	253.76509	96.733917	315.62155	34.877434	166.46989	63.263981	157.03117	103.20592	0.72401088	0.27598915	0.90049207	0.099507943	0.47495112	0.18049689	198.01854	0.91017842	0.48746806	1.7026657	1.4588662	1.1887827	182.67188
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[O-][N+](C)(C)C1CCCCC([N+]([O-])(C)C)CCCC1	193	9	0.55555558	1.25	4	2.8778024	8.8917732	1027	51	6	67	113.38544	1.69232	33	10	0.14925373	6	67	3	10	0.14925373	58	0	19.915524	13.966255	10.947967	6.2876935	0	487.50998	34	0	20	0	0	0	5	9	0	0	34	26.26722	14.53517	15.551455	6.932653	0	0.32275695	6.0874629	166	0.0000000159	4.0871935	-4.0871935	0.07674934	0.15502806	103.05143	204.08676	0	0	18.782692	6.6995511	13.399102	34.805252	0	0	0	0	101.79314	41.698589	0.65216988	0.340056	0.27367386	0.34783012	0.659944	0.074156247	341.94345	178.29698	143.49173	182.37308	346.01953	38.881344	4.0809999	-4.085	4.0809999	-4.085	0.076941922	0.15520196	0.65216988	0.340056	0.27367386	0.34783012	0.659944	0.074156247	341.94345	178.29698	143.49173	182.37308	346.01953	38.881344	0.076941922	0.15520196	32.029411	14.074136	10.886146	27.114851	11.851582	9.1329107	9.4515848	69.922173	44.39983	11.80028	3	0	0	1	19	33.931049	0	0	0	319.16599	130.35031	13.566921	4.1231999	25.385227	21.256849	7.9639373	206.47729	0	131.58875	0	35.286369	150.94725	13.513671	12.35328	21.256849	25.385227	206.47729	13.207365	8.2702427	186.23361	0	131.58875	191.83	0.80725342	524.31653	603.91193	4.7090001	2.473244	-300.03296	-2620.457	20.78178	-9.2554302	9.2554302	-2.0047801	82.422401	25.994951	-39.31171	32.623394	0.1013828	-19.718603	3.5724986	12.520702	4.0092874	7.6094699	71.935104	2.5522494	-300.99805	-2583.0491	135.59612	-9.1426296	9.1426296	-2.1525099	1.0721221	11455.445	4.8474598	2.1756935	-274.1087	-2575.2593	-56.183849	-10.01836	10.01836	-1.99299	695.57141	426.2486	258.18732	422.63284	272.93854	1739.5205	1054.6952	168.06129	684.82538	0.61280352	0.37118736	0.60760528	0.39239472	2.5008512	1.5163003	498.64908	1.096375	0.11425833	4.1388688	1.7705026	1.3990254	444.65625
0	FC(F)(F)C(C(=O)Nc1ccc(C)cc1C)C(F)(F)F	193	9	0.44444445	0.80000001	5	3.0166256	8.3667326	796	30	6	31	56.997013	1.8386133	11	7	0.22580644	6	31	1	7	0.22580644	24	0	10.485436	7.309401	5.4420767	3.6040592	0	299.21399	20	0	12	0	6	0	1	1	0	0	20	15.715178	8.0080719	8.9255571	4.5317106	0	0.4689956	5.321928	102	2.7531238	1.917297	-1.917297	0.21363498	0.16960336	32.291866	17.061544	0	8.6190128	12.949531	0	18.091003	51.958797	26.718348	0	71.451813	0	13.566921	0.13689101	0.82303697	0.64795548	0.054198314	0.17696303	0.35204455	0.12276472	208.10138	163.83278	13.703812	44.744347	89.012962	31.040535	1.92	-1.921	1.92	-1.921	0.21354167	0.16918272	0.82303697	0.64795548	0.054198314	0.17696303	0.35204455	0.12276472	208.10138	163.83278	13.703812	44.744347	89.012962	31.040535	0.21354167	0.16918272	18.049999	6.405827	5.0578513	14.324557	5.0172586	3.9234624	3.5935004	33.698723	20.861277	6.0477324	1	0	0	1	16	13.566921	0	0	5.6825762	202.41081	19.649082	0	3.9827399	0	38.788567	23.862217	0	10.781946	0	0	52.929554	0	159.16946	6.0145702	23.862217	89.760681	19.929829	6.37115	20.767498	52.929554	5.2587838	66.652031	29.1	0.95974386	252.84573	311.76443	3.1725199	5.7271304	-222.36073	-1226.5309	-319.84555	-9.2632999	9.2632999	-0.48392999	49.263817	13.53599	-10.996167	16.57139	0.19541934	-4.4200196	0.073974736	2.1786935	1.0736825	16.708351	27.567558	5.5006213	-221.01666	-1214.9646	-301.83908	-9.5369301	9.5369301	-0.74768001	0.87562484	3068.7856	3.2025235	5.961782	-203.44569	-1179.2628	-314.61063	-9.34235	9.34235	-0.64174998	448.72528	171.57965	277.14563	412.06299	36.662304	329.43292	532.39673	105.56597	202.96381	0.38237128	0.61762875	0.91829675	0.081703231	0.73415285	1.1864648	260.36118	1.3509486	0.096495733	2.88099	1.6993775	0.89494389	221.48438
0	ON=C(Cc1ccccc1)C(=NO)Cc1ccccc1	193	11	0.45454547	0.83333331	6	3.2065432	8.3533678	866	26	12	36	54.117302	1.5032583	16	7	0.1891892	12	37	2	9	0.24324325	23	0	10.976571	9.1877165	6.3327942	5.4855809	0	268.31598	20	0	16	0	0	0	2	2	0	0	21	14.208896	10.794683	9.8300295	7.5993195	0	0.48464775	5.3923173	94	1.8219906	1.4929155	-1.4929155	0.16519563	0.17794871	34.464172	56.052963	0	0	20.648346	0	0	4.4170794	122.54904	21.770523	0	0	22.332287	0	0.84771299	0.60612357	0.079126738	0.15228701	0.39387643	0.073160268	239.25377	171.06892	22.332287	42.980633	111.16548	20.648346	1.4960001	-1.49	1.4960001	-1.49	0.16510695	0.1785235	0.84771299	0.60612357	0.079126738	0.15228701	0.39387643	0.073160268	239.25377	171.06892	22.332287	42.980633	111.16548	20.648346	0.16510695	0.1785235	16.371881	9.1065092	5.3789062	11.472034	6.2503705	3.6361711	3.5852232	42.632687	17.491312	7.9765267	4	0	0	2	14	21.770523	0	0	0	194.11902	13.399102	33.931049	3.1321399	0	5.513495	51.208206	0	6.37115	76.536537	0	176.43184	0	0	8.0419598	0	38.799725	51.208206	6.37115	0	214.16866	5.513495	0	65.18	0.71503538	282.23441	375.24857	3.6440001	0.55494595	-143.97148	-956.89111	46.61644	-9.3813105	9.3813105	0.32426	54.617928	5.341785	1.2389343	38.733585	0.037299704	-3.9980199	0.81123394	3.1898048	2.0390933	6.5042157	37.494652	0.61206293	-144.30623	-946.68359	29.313459	-9.22896	9.22896	0.096950002	0.14556298	2966.8423	3.3252473	0.81312913	-132.255	-935.05109	59.127411	-9.4854803	9.4854803	0.11251	503.22333	302.73279	200.49054	406.4472	96.776123	452.88828	298.7309	102.24226	154.15738	0.60158736	0.39841264	0.80768752	0.19231248	0.8999747	0.59363484	308.36481	0.97847426	0.19618012	2.8235142	1.9556935	1.2505972	274.21875
0	[Cl+3]([O-])([O-])([O-])O.[Cl+3]([O-])([O-])([O-])O.N1C(C=Cc2ccccc12)=CC(c1ccccc1)c1ccc(N(C)C)cc1	193	13	0.92307693	12	1	3.4401228	9.286974	1918	42	18	63	110.2608	1.7501714	26	8	0.125	18	64	2	9	0.140625	44	0	21.373873	14.814955	13.079123	7.6694436	0	553.39496	37	0	25	2	0	0	2	8	0	0	38	27.639618	17.35516	17.20351	10.898979	0	0.30937752	6.2479277	182	0.0000000192	1.995273	-1.995273	0.066952333	0.14044663	49.956356	68.246178	58.748859	0	0	0	0	199.28609	147.05885	0	20.789064	0	0.13689101	0	0.99974847	0.67485458	0.000251535	0.000251535	0.32514542	0	544.08539	367.2709	0.13689101	0.13689101	176.95139	0	1.9910001	-1.995	1.9910001	-1.995	0.06730286	0.14035088	0.99974847	0.67485458	0.000251535	0.000251535	0.32514542	0	544.08539	367.2709	0.13689101	0.13689101	176.95139	0	0.06730286	0.14035088	33.207756	15.699537	14.271605	28.146341	13.24272	11.99654	10.073895	74.312614	40.171383	13.761662	8	0	2	3	24	97.163475	0	29.481501	5.6825762	359.05051	20.098654	32.387825	4.0805001	50.624241	18.01075	151.0914	0	9.5567245	68.551125	4.4107962	264.64777	17.643185	5.513495	12.47923	151.0914	47.499924	3.1243138	16.724268	23.524246	264.64777	17.643185	65.794373	158.14999	0.83330071	544.22229	664.09998	8.3219995	6.3033514	-314.2764	-2459.4878	560.02783	-7.8386102	7.8386102	-4.4211202	98.914612	14.211018	-2.261132	68.882233	0.4290573	-1.8105859	1.0184911	7.984901	9.3713055	6.3889084	71.143364	4.1056671	-313.24756	-2319.4172	684.76709	-7.8782101	7.8782101	-2.9423001	0.27226338	22672.109	6.400713	14.894296	-288.68155	-2442.9309	18.81278	-8.2824497	8.2824497	-6.1544399	862.98138	377.93918	485.04224	860.55841	2.4229934	752.47687	967.65924	107.10307	215.18237	0.4379459	0.5620541	0.99719232	0.002807701	0.87195027	1.121298	547.7417	1.1618699	0.056791589	5.4749484	2.1671233	1.3047342	476.29688
0	Sc1[nH0][nH0]c([nH0]1N=Cc1ccc([N+](=O)[O-])cc1)C(F)(F)F	193	11	0.45454547	0.83333331	6	3.3318374	8.4627056	1014	30	11	27	61.28838	2.2699399	6	5	0.17857143	11	28	2	6	0.21428572	15	0	10.91485	5.3867512	5.7391906	2.3600423	1	317.25101	21	0	10	0	3	0	5	2	0	1	22	15.620955	6.3449349	9.7867126	3.3299165	0	0.46827638	5.4594316	108	1.8049301	1.8026845	-1.8026845	0.25193131	0.14330271	24.509808	42.10088	7.7810974	0	13.166624	17.890114	9.0455017	26.718348	0	45.205067	45.146946	0	33.931049	0	0.72115046	0.5687533	0.12780276	0.27884957	0.43124667	0.15104681	191.46214	151.0014	33.931049	74.033287	114.49403	40.102242	1.804	-1.803	1.804	-1.803	0.25166297	0.14309484	0.72115046	0.5687533	0.12780276	0.27884957	0.43124667	0.15104681	191.46214	151.0014	33.931049	74.033287	114.49403	40.102242	0.25166297	0.14309484	17.355371	7.0507812	4.4875345	12.999133	5.1984758	3.2686913	3.2178895	33.275757	17.004242	6.830904	3	0	0	0	12	28.263119	0	0	0	165.92598	64.987785	0	2.4595001	0	42.188202	17.214357	50.935009	5.513495	63.463196	7.7595162	70.572739	0	47.637089	6.8482399	7.0856161	96.645935	59.387604	5.513495	2.7567475	70.572739	0	63.321468	127.69	1.0169116	265.49542	311.97498	3.37376	4.3326788	-203.02344	-1098.1785	4.5589499	-9.7508402	9.7508402	-2.0668099	51.619164	9.4023094	3.6132028	32.354313	0.13981551	-13.178054	1.3731108	2.3480322	0.48133862	6.0015845	28.741108	4.3576159	-204.02217	-1096.9641	-26.20751	-10.28506	10.28506	-2.22352	1.2067688	4945.7534	3.9483416	4.0987239	-181.15732	-1054.6156	-33.14286	-9.9707699	9.9707699	-2.33565	478.99557	174.84126	304.1543	369.09372	109.90183	315.41364	548.3902	129.31303	232.97656	0.36501646	0.63498354	0.7705577	0.22944228	0.6584897	1.1448753	272.77014	1.3623232	0.039254233	3.3584821	1.688226	0.66540533	232.875
0	O=[N+]([O-])c1ccc(C=Cc2ccccc2C=NNc2ccccc2)c([N+](=O)[O-])c1	193	16	0.5	1	8	3.778312	9.407793	2580	42	18	45	74.894722	1.6643271	16	7	0.14893617	18	47	4	9	0.19148937	25	0	15.134888	11.660254	8.5847425	6.6754265	0	388.383	29	0	21	0	0	0	4	4	0	0	31	20.639618	14.070704	14.041714	9.6573982	0	0.3796615	5.9541965	144	1.4429507	2.0728316	-2.0728316	0.13731396	0.1246253	37.908909	86.500305	0	8.6190128	0	13.399102	0	51.228157	98.03923	0	3.8753545	9.4210396	67.862099	0	0.75936985	0.61144733	0.20507491	0.24063013	0.3885527	0.035555229	286.17096	230.42587	77.283134	90.682236	146.42732	13.399102	2.073	-2.0710001	2.073	-2.0710001	0.13748191	0.1245775	0.75936985	0.61144733	0.20507491	0.24063013	0.3885527	0.035555229	286.17096	230.42587	77.283134	90.682236	146.42732	13.399102	0.13748191	0.1245775	23.658689	12.142772	7.2772012	15.774059	7.9680443	4.7192883	4.3340826	55.236687	20.663313	10.748611	1	0	0	1	20	9.4210396	0	0	9.4210396	256.30011	87.960747	0	5.1194	0	32.05946	17.214357	101.87002	9.5567245	16.663008	0	211.71822	35.286369	8.2702427	11.27795	14.171232	16.663008	101.87002	9.5567245	26.158472	211.71822	35.286369	17.214357	116.03	0.77842468	376.85321	498.93457	6.4380002	5.4352059	-217.19368	-1519.827	151.83704	-8.5248604	8.5248604	-1.84394	96.077766	12.433214	-6.8760362	57.050087	0.034615401	-6.4212799	1.8410306	5.3372345	0.69460881	19.38159	63.926121	4.5592618	-217.57347	-1510.6616	163.13725	-8.7470999	8.7470999	-1.98507	1.0822834	10162.016	5.1151671	5.3687797	-197.27589	-1486.1351	120.42661	-8.7353201	8.7353201	-1.92348	663.83734	323.68646	340.15085	500.42465	163.41266	671.00201	704.45239	16.46439	33.450378	0.48759907	0.51240093	0.75383627	0.24616371	1.0107929	1.0611823	399.83957	1.0642908	0.007391063	4.4843721	2.5438936	0.38552728	364.92188
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Cc1ccccc1)C=Cc1ccccc1	193	14	0.5	1	7	3.5437369	9.3389158	2149	41	18	44	68.107498	1.5478976	16	6	0.13043478	18	46	4	8	0.17391305	24	0	14.765024	12.237604	8.4749451	7.2974348	0	372.38	28	0	22	0	0	0	2	4	0	0	30	19.93251	14.77781	13.541714	10.565646	0	0.38983503	5.9068904	140	1.5828876	1.907101	-1.907101	0.14926702	0.13544731	0	92.974228	0	0	0	13.399102	0	41.181789	147.05885	0	0	0	67.862099	0	0.77581638	0.70653695	0.18721814	0.22418363	0.29346305	0.036965482	281.21487	256.10272	67.862099	81.2612	106.37333	13.399102	1.908	-1.908	1.908	-1.908	0.14937107	0.13522013	0.77581638	0.70653695	0.18721814	0.22418363	0.29346305	0.036965482	281.21487	256.10272	67.862099	81.2612	106.37333	13.399102	0.14937107	0.13522013	22.68	11.4075	6.7600002	14.957877	7.3965216	4.3302126	3.9512949	54.796688	20.003311	10.609288	0	0	0	0	22	0	0	0	0	269.82614	81.2612	0	5.8438001	0	14.171232	0	101.87002	12.7423	0	0	211.71822	70.572739	5.513495	11.04908	14.171232	0	101.87002	12.7423	5.513495	211.71822	70.572739	0	91.639999	0.75604767	362.47607	492.53506	7.0539999	6.4284387	-204.83876	-1454.8656	117.76324	-9.3990803	9.3990803	-1.75453	92.439308	6.9563165	-6.7627673	52.35532	0.10148507	-3.9592941	1.3253423	4.8363113	1.1629094	26.864536	59.118088	6.266552	-205.17894	-1438.2148	135.55646	-9.5019503	9.5019503	-1.62143	1.1989886	8019.1748	4.6405735	6.3884702	-188.37585	-1424.7594	93.967987	-9.7237997	9.7237997	-1.57251	656.409	302.53363	353.87534	505.83749	150.57147	577.23419	675.19415	51.341698	97.959953	0.46089199	0.53910804	0.77061331	0.22938667	0.8793819	1.0286181	390.64877	1.0673258	0.028854111	4.3364868	2.3515747	0.73661727	348.89062
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Cc1ccccc1)C=Cc1ccccc1N	193	14	0.5	1	7	3.5615249	9.4430704	2348	44	18	46	73.734596	1.602926	17	7	0.14583333	18	48	4	9	0.1875	26	0	15.265024	12.160254	8.6802874	7.2141018	0	387.39499	29	0	22	0	0	0	3	4	0	0	31	20.802753	14.648053	13.952397	10.398979	0	0.3796615	5.9541965	146	1.6008689	2.1144559	-2.1144559	0.13462912	0.14272332	6.6995511	88.708839	17.238026	0	0	13.399102	0	53.436695	122.54904	0	0	0	67.862099	6.6511192	0.76652873	0.66525728	0.1978869	0.23347127	0.33474272	0.035584383	288.63214	250.49895	74.513214	87.912315	126.04552	13.399102	2.115	-2.1129999	2.115	-2.1129999	0.13475177	0.14292476	0.76652873	0.66525728	0.1978869	0.23347127	0.33474272	0.035584383	288.63214	250.49895	74.513214	87.912315	126.04552	13.399102	0.13475177	0.14292476	23.658689	11.571428	6.7383409	15.85068	7.6315699	4.3926258	4.171227	56.56348	20.43652	10.883965	0	0	0	1	21	0	0	0	17.742489	254.01764	87.960747	0	5.4260001	32.897186	14.171232	0	101.87002	12.7423	0	0	194.07503	70.572739	8.2702427	11.49032	14.171232	0	101.87002	12.7423	8.2702427	226.97221	70.572739	0	117.66	0.76378173	376.54446	507.20642	6.3800001	4.6401081	-214.41681	-1562.3977	119.78981	-8.5383501	8.5383501	-1.50907	107.99857	11.185059	-7.3984337	52.161816	0.082608312	-2.9123363	1.3661783	5.2411175	1.7809938	37.961792	59.560249	6.0879164	-214.7856	-1543.5784	137.78049	-8.9907799	8.9907799	-1.5316	1.2483461	8825.3516	4.7729735	5.0878081	-196.08675	-1530.7621	94.63269	-8.6136103	8.6136103	-1.5990601	661.23853	334.16159	327.07693	512.42468	148.81383	706.75177	691.11359	7.084651	15.638191	0.50535709	0.49464288	0.77494681	0.22505318	1.0688303	1.0451804	397.01978	1.0727448	0.026005305	4.6424093	2.1367013	0.74864239	361.125
0	[O-][N+](=Nc1ccc(N=Nc2ccccc2)cc1)c1ccc(N=Nc2ccc(N=Nc3ccccc3)cc2)c(C)c1	193	27	0.48148149	0.9285714	14	4.4810972	10.282235	7492	57	30	64	96.380814	1.5059502	24	9	0.13235295	30	68	4	13	0.19117647	34	0	21.610313	17.624355	12.473564	9.7021351	0	524.58801	40	0	31	0	0	0	8	1	0	0	44	27.572493	21.045395	19.619326	13.942657	0	0.30726835	6.4594316	204	0.91259396	2.2295802	-2.2295802	0.10634629	0.087694868	44.005516	129.77042	0	0	6.6995511	0	0	155.76016	100.60304	56.526237	26.386564	0	0	0	0.98711008	0.65276581	0	0.012889912	0.34723419	0.012889912	513.05194	339.276	0	6.6995511	180.47548	6.6995511	2.2290001	-2.23	2.2290001	-2.23	0.10632571	0.087892376	0.98711008	0.65276581	0	0.012889912	0.34723419	0.012889912	513.05194	339.276	0	6.6995511	180.47548	6.6995511	0.10632571	0.087892376	31.425619	16.740786	10.306327	20.427471	10.75094	6.562953	5.4903631	80.165031	31.814968	15.497894	8	0	0	0	23	82.912804	0	0	0	363.59537	56.160221	0	11.16692	0	3.9240644	0	26.836138	3.185575	116.64105	0	370.50687	0	55.379993	15.48504	3.9240644	116.64105	26.836138	3.185575	22.05398	370.50687	0	33.326015	115.27	0.73096174	519.75146	717.66815	9.6280003	4.3109355	-271.66986	-2140.1133	346.44199	-8.9583998	8.9583998	-0.96416998	117.03089	3.9960394	-5.142283	80.991112	0.065959953	-1.9285227	0.45280606	8.5559549	0.77513635	22.969021	86.133392	4.2802439	-272.04004	-2143.3193	276.46701	-8.95716	8.95716	-1.12325	0.90105897	36447.051	8.3353148	0							931.92462	512.24017	419.68442	922.79059	9.1340599	1141.7834	935.8963	92.555771	205.88713	0.54965842	0.45034161	0.99019873	0.009801285	1.2251886	1.0042617	567.86237	1.0134212	0.010283208	8.6188917	1.3478885	0.87400866	517.64062
0	Brc1cc2c3c(oc2c(Br)c1)CCC(C)(c1cc(oc31)C)c1ccccc1OC	193.5	11	0.45454547	0.83333331	6	3.2423148	9.4643488	1927	59	20	49	71.888229	1.4671068	20	5	0.094339624	21	53	0	5	0.094339624	32	0	19.608332	14.455666	11.159338	7.7665076	0	516.229	29	2	24	0	0	0	0	3	0	0	33	20.336134	16.214813	13.918871	10.015821	0	0.39679351	6.044394	168	1.4820963	1.7489089	-1.7489089	0.085675284	0.26275837	83.022118	55.573128	33.834076	0	0	0	0	122.30199	99.137238	0	0	0	0	7.5112681	0.98128641	0.57040858	0.018713618	0.018713618	0.42959142	0	393.86856	228.9505	7.5112681	7.5112681	172.42932	0	1.748	-1.747	1.748	-1.747	0.08581236	0.26330853	0.98128641	0.57040858	0.018713618	0.018713618	0.42959142	0	393.86856	228.9505	7.5112681	7.5112681	172.42932	0	0.08581236	0.26330853	20.877869	7.8477507	3.3649778	18.495543	6.9208426	2.9576542	4.4139566	64.081863	30.192141	12.123378	0	0	0	0	21	0	0	0	0	337.34006	49.803867	0	7.9335899	10.999887	0	0	0	17.268791	73.266968	0	145.65607	18.868406	163.80365	12.327	19.014692	10.999887	0	22.51222	22.15378	161.23911	0	193.94409	35.509998	0.90955865	401.37982	567.55988	7.8210001	3.8992836	-217.37053	-1748.5253	19.40299	-8.2915201	8.2915201	-0.61453003	75.446358	13.292548	-1.9956061	50.145363	0.046466738	-4.4482784	1.0250632	8.2716684	0.34642911	2.6652532	52.140968	3.3720727	-217.28668	-1735.0082	-12.71686	-8.4700098	8.4700098	-0.77644998	1.0962771	9988.3232	4.3987079	2.9109116	-205.41542	-1727.4739	4.3724599	-8.3878603	8.3878603	-0.63959998	664.59924	350.6344	313.96481	658.64417	5.9550409	612.90894	548.49658	36.669582	64.412392	0.52758771	0.47241226	0.99103963	0.008960349	0.92222339	0.82530421	433.74435	1.2261062	0.225122	3.2475505	1.9916371	1.540866	421.03125
0	O=C1N(CCOCC(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)c2ccccc21	193.5	18	0.5	1	9	4.0148153	9.6685619	3678	47	6	55	94.210083	1.7129107	23	17	0.30357143	6	56	6	17	0.30357143	44	0	17.199015	11.999636	9.6875067	5.5974059	0	449.41599	32	0	20	0	0	0	3	9	0	0	33	23.836134	13.137464	15.111969	6.7852583	0	0.3448742	6.044394	156	1.6679389	3.8607292	-3.8607292	0.073092245	0.095478542	38.559017	83.745331	21.243214	17.238026	46.547409	55.316059	0	51.958797	24.509808	0	0	0	81.401527	18.312618	0.54064947	0.40148127	0.22722633	0.4593505	0.59851873	0.23212416	237.2542	176.18275	99.714142	201.57761	262.64905	101.86346	3.8610001	-3.862	3.8610001	-3.862	0.073038071	0.09554635	0.54064947	0.40148127	0.22722633	0.4593505	0.59851873	0.23212416	237.2542	176.18275	99.714142	201.57761	262.64905	101.86346	0.073038071	0.09554635	28.23875	13.777778	8.6280994	21.820412	10.55198	6.566627	7.1952667	61.054237	36.107761	10.976925	9	0	0	6	14	56.771439	0	0	11.365152	206.49205	81.215126	54.267685	-0.76190001	36.0215	39.650375	114.41269	111.06255	54.095581	0	0	70.572739	37.736813	33.326015	10.6669	154.17319	3.1243138	86.791954	14.335087	0	108.30955	96.818161	33.326015	179.41	0.82881647	438.83182	542.23822	-0.634	9.8440914	-276.7637	-2004.1544	-315.00879	-10.52117	10.52117	-1.26316	69.80307	24.187943	-6.2904468	37.557827	1.0115153	-9.8354521	0.14452216	5.0862231	14.184264	1.8150381	43.848274	9.7657719	-277.71213	-1988.1656	-316.04279	-10.40086	10.40086	-1.30316	1.4669689	16150.543	5.9947257	8.7053041	-253.90036	-1971.1171	-339.32394	-10.13617	10.13617	-1.29904	723.79248	422.89667	300.89584	419.78546	304.00702	1632.804	1162.0597	122.00082	470.74429	0.58427888	0.41572112	0.57998043	0.4200196	2.2559006	1.605515	452.93982	1.134486	0.054026723	5.6025681	1.7519857	1.3022412	396.14062
0	O=[N+]([O-])C1C2OC(Nc3ccccc32)(C)CC1c1ccccc1	193.5	10	0.5	1	5	2.9675457	8.7997541	1030	42	12	41	62.787445	1.531401	18	3	0.06818182	12	44	1	3	0.06818182	31	0	12.807268	10.63531	7.8070264	6.2438526	0	310.353	23	0	18	0	0	0	2	3	0	0	26	16.026733	12.03517	11.073099	8.0614614	0	0.46357921	5.7004399	130	1.6325147	1.7116209	-1.7116209	0.14694086	0.20119932	47.229755	42.653858	12.884399	4.9049287	0	3.1459606	0	33.211121	98.03923	0	0	0	34.06794	2.503756	0.85745937	0.60228783	0.13125025	0.14254063	0.3977122	0.011290374	238.92329	167.82205	36.571693	39.717655	110.8189	3.1459606	1.712	-1.71	1.712	-1.71	0.14719626	0.2011696	0.85745937	0.60228783	0.13125025	0.14254063	0.3977122	0.011290374	238.92329	167.82205	36.571693	39.717655	110.8189	3.1459606	0.14719626	0.2011696	16.467455	6.3786983	3.0178328	12.610372	4.8209605	2.2582171	2.6432219	48.288273	23.509726	8.6151791	1	0	0	1	18	2.503756	0	0	5.6825762	213.30511	40.6306	0	3.8143001	0	25.096367	14.981856	50.935009	6.37115	0	4.4107962	158.78867	25.337055	36.082764	8.6989098	18.085505	0	50.935009	21.232563	20.767498	177.65706	0	33.326015	67.080002	0.75059265	278.64096	413.47726	4.3930001	5.3463292	-170.02965	-1280.1152	81.875969	-8.8466797	8.8466797	0.16613001	152.36021	58.014385	-4.2501888	62.268211	0.1596846	-6.7082663	1.6385949	11.659439	0.28345248	18.619905	66.518402	4.9891286	-170.38403	-1263.4819	103.909	-8.9217196	8.9217196	-0.10181	1.5683188	3462.8481	3.3403254	5.0965967	-156.52065	-1250.4622	65.828842	-8.95327	8.95327	-0.04104	515.33881	300.91202	214.42679	451.59805	63.740753	515.16138	366.66983	86.485214	148.49155	0.583911	0.41608897	0.87631291	0.12368708	0.99965566	0.71151215	318.73376	1.0569706	0.12329325	3.165493	1.6008818	1.111504	293.625
0	ClCc1c(C)c(C)c(CCl)c(C)c1C	193.5	7	0.42857143	0.75	4	2.4110274	7.3563838	273	25	6	30	38.187168	1.2729056	16	6	0.2	6	30	0	6	0.2	24	0	10.682	8.4142132	5.8106742	4.2071066	1	231.166	14	0	12	2	0	0	0	0	0	0	14	10.878315	8.878315	6.5401111	5.1258979	0	0.59167278	4.8073549	68	2.8464475	0.6209656	-0.6209656	0.07750123	0.19385727	90.271217	0	0	0	0	0	0	88.241951	0	59.163895	0	0	0	0	1	0.62019384	0	0	0.37980619	0	237.67706	147.40584	0	0	90.271217	0	0.62400001	-0.62	0.62400001	-0.62	0.07692308	0.19354838	1	0.62019384	0	0	0.37980619	0	237.67706	147.40584	0	0	90.271217	0	0.07692308	0.19354838	12.071428	4.6799998	2.0204082	12.433303	4.8318233	2.0897577	4.2911091	36.148689	18.331312	6.4202323	0	0	0	0	14	0	0	0	0	226.28833	0	0	4.9306798	0	0	0	0	19.113449	0	0	0	0	249.96822	6.4913998	0	0	0	19.113449	0	38.366875	0	211.60135	0	0.75210935	237.67706	307.35687	4.5380001	0.00734847	-108.64359	-628.29907	-29.279369	-9.0897398	9.0897398	-0.18265	46.294804	2.8469303	-0.4643237	34.990875	0.034230605	-0.83042687	0.37754378	6.8082905	0.011050805	1.2369343	35.4552	0.023494679	-107.15034	-620.36145	-14.31448	-9.4865904	9.4865904	-0.79373002	0.001948761	2079.4062	2.9992158	0.015165751	-99.870712	-616.84247	-26.96036	-9.1924105	9.1924105	-0.29197001	427.02991	218.08321	208.9467	427.02991	0	136.08392	129.54697	9.1364918	6.5369573	0.51069772	0.48930228	1	0	0.31867537	0.30336741	253.02168	0.98375052	0.091372952	2.1609576	2.1391315	0.65321344	234.98438
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NC(C)CC)C	193.5	11	0.45454547	0.83333331	6	3.1591849	9.0366211	1368	44	12	47	66.719513	1.4195641	22	8	0.1632653	12	49	3	9	0.18367347	34	0	14.730498	12.98061	8.511096	6.9307394	0	334.41901	25	0	21	0	0	0	2	2	0	0	27	17.974327	14.68987	12.040913	9.0697155	0	0.42433795	5.7548876	130	1.8275639	1.8120179	-1.8120179	0.14767277	0.19776601	58.973297	66.720024	0	0	10.324173	12.949531	0	82.96138	92.2771	0	0	0	19.249496	7.7675405	0.8568123	0.57586145	0.076922849	0.14318769	0.42413855	0.066264838	300.93179	202.25552	27.017036	50.290741	148.96703	23.273705	1.812	-1.814	1.812	-1.814	0.14790288	0.19735391	0.8568123	0.57586145	0.076922849	0.14318769	0.42413855	0.066264838	300.93179	202.25552	27.017036	50.290741	148.96703	23.273705	0.14790288	0.19735391	19.753086	8.792244	4.1352797	14.091189	6.1764011	2.8715475	3.4813135	55.433445	28.308554	9.9690256	3	0	0	1	16	19.249496	0	0	0	257.42691	41.506702	13.566921	4.8934002	3.1243138	8.0155315	27.844185	25.385227	3.185575	19.971104	0	164.03209	18.868406	105.49154	10.24408	23.862217	16.78553	28.509541	10.353119	10.756924	177.65706	8.0155315	99.978043	52.900002	0.69530916	351.22253	480.96448	4.2870002	4.4799576	-175.39397	-1348.379	10.72663	-8.80478	8.80478	-0.75187999	100.98814	12.071491	0.24234539	58.315815	0.10468917	-1.1014206	2.0317395	5.5099216	0.33480987	22.954489	58.073467	4.7736712	-175.79253	-1340.6771	-6.3011699	-8.8080702	8.8080702	-0.7888	0.51719314	5053.4253	3.8872948	4.2909789	-162.11264	-1323.369	-17.84655	-8.7296	8.7296	-0.78109002	610.22314	386.33041	223.89272	554.82294	55.400166	700.0307	406.14139	162.43768	293.88931	0.63309693	0.36690304	0.90921324	0.09078674	1.1471717	0.66556209	376.10489	0.97743142	0.097935222	3.7898316	2.2055495	1.1860129	342.14062
0	O=[N+]([O-])c1ccc(NN=CC=2CCCCC=2CC)c([N+](=O)[O-])c1	193.5	12	0.5	1	6	3.4383855	8.7386189	1320	34	6	41	69.99762	1.7072591	18	7	0.16666667	6	42	4	8	0.19047619	32	0	12.819569	9.3449354	7.4537921	5.544476	0	318.33301	23	0	15	0	0	0	4	4	0	0	24	16.819626	10.250712	11.024076	6.6397595	0	0.43892586	5.5849624	112	1.7974366	1.7862442	-1.7862442	0.16615695	0.14462036	84.450836	37.372517	6.6995511	8.6190128	0	13.399102	0	57.970009	20.956217	0	3.8753545	9.4210396	67.862099	0	0.70806593	0.51536202	0.24879824	0.29193407	0.48463795	0.04313584	219.9435	160.08472	77.283134	90.682236	150.54102	13.399102	1.786	-1.785	1.786	-1.785	0.1662934	0.14453782	0.70806593	0.51536202	0.24879824	0.29193407	0.48463795	0.04313584	219.9435	160.08472	77.283134	90.682236	150.54102	13.399102	0.1662934	0.14453782	19.326389	9.4746094	5.5	14.54032	7.0289092	4.0369639	4.4435911	46.010273	22.849726	8.3396587	1	0	0	1	14	9.4210396	0	0	9.4210396	188.64906	87.960747	0	4.1813002	0	32.05946	17.214357	101.87002	0	23.034157	0	52.929554	94.342026	41.596256	8.7650499	14.171232	16.663008	101.87002	6.37115	26.158472	147.27158	0	50.540371	116.03	0.79253197	310.62573	401.6658	3.967	8.637887	-185.19196	-1222.2195	58.252911	-9.1065702	9.1065702	-1.62352	51.455021	14.41993	-9.2329941	41.976318	0.006857884	-8.7287159	1.859633	4.7083445	2.3856783	-11.516064	51.209312	7.7897339	-185.6718	-1213.9275	83.281868	-9.8052397	9.8052397	-1.67224	1.1059297	6042.3931	4.35676	8.197588	-167.90211	-1195.4512	32.809181	-9.1892796	9.1892796	-1.6589	561.95984	334.02011	227.93971	394.38223	167.57761	596.55994	406.87238	106.08041	189.68755	0.59438431	0.40561566	0.7017979	0.2982021	1.0615704	0.72402394	331.53241	1.0672802	0.024519142	3.9727736	1.9459947	0.62208033	298.26562
0	O=[N+]([O-])c1oc(cc1)C=CC(=O)C	193.5	8	0.5	1	4	2.8503656	7.0506568	277	13	5	20	34.787079	1.7393539	7	4	0.2	5	20	3	5	0.25	12	0	6.8896079	4.809401	3.5224948	2.3213673	1	181.147	13	0	8	0	0	0	1	4	0	0	13	9.8449354	5.5604777	6.0922241	3.2103434	0	0.6193822	4.7004399	60	2.199033	1.3138416	-1.3138416	0.33797365	0.27143988	37.305965	29.316448	0	8.458519	8.458519	0	12.949531	35.030617	0	0	0	0	16.070677	33.931049	0.60660392	0.46844271	0.27545923	0.39339608	0.53155732	0.11793683	110.11155	85.032341	50.001724	71.409775	96.488983	21.408051	1.313	-1.314	1.313	-1.314	0.33815688	0.2716895	0.60660392	0.46844271	0.27545923	0.39339608	0.53155732	0.11793683	110.11155	85.032341	50.001724	71.409775	96.488983	21.408051	0.33815688	0.2716895	11.076923	5.0242214	3.7037036	7.3164496	3.18957	2.2724676	1.7951022	23.055552	11.782449	4.4753385	1	0	0	0	6	13.566921	0	0	0	96.670464	66.301376	0	1.79	0	12.773228	23.862217	50.935009	5.4488211	9.5073462	0	52.929554	17.643185	38.346008	4.50774	40.455177	0	50.935009	5.4488211	5.0199933	52.929554	23.330795	33.326015	76.029999	0.84858072	181.52133	213.47055	1.265	2.4740937	-112.90651	-509.93683	-5.9036999	-10.00177	10.00177	-1.78562	15.841331	8.686655	-2.0392122	7.6030121	0.000229455	-14.197379	-0.31055197	0.91204095	0.089467004	-1.0500534	9.6422243	2.8031223	-113.28219	-507.98914	-14.70379	-9.9497499	9.9497499	-1.78169	1.9046139	1869.0325	3.2121282	2.8395286	-103.56249	-496.28323	-35.729321	-10.11833	10.11833	-1.79082	370.68369	199.63701	171.04666	220.84973	149.83395	262.12341	224.75533	28.590345	37.368076	0.53856432	0.46143565	0.59579027	0.40420973	0.70713496	0.60632646	192.47569	1.1152869	0.009156465	2.9768708	1.2969681	0.28485504	162.42188
0	Brc1ccc(cc1)C=1OC(=CC([P+]([O-])(c2ccccc2)c2ccccc2)C=1)c1ccc(Br)cc1	193.5	12	0.41666666	0.71428573	7	3.4129457	9.9419041	3140	59	24	55	80.854668	1.4700849	21	5	0.084745765	24	59	2	5	0.084745765	33	0	22.210415	16.124355	14.244287	9.2081184	0	592.26697	34	2	29	0	0	0	0	2	1	0	38	23.545395	19.338287	16.535862	13.198639	0	0.34983629	6.2479277	184	1.405672	1.8792422	-1.8792422	0.050672945	0.36595461	37.006161	114.12371	0	0	0	0	0	98.03923	209.79874	0	0	0	0	18.232893	0.96179199	0.68329918	0.038208015	0.038208015	0.31670085	0	458.96783	326.07086	18.232893	18.232893	151.12987	0	1.878	-1.878	1.878	-1.878	0.050585728	0.36634716	0.96179199	0.68329918	0.038208015	0.038208015	0.31670085	0	458.96783	326.07086	18.232893	18.232893	151.12987	0	0.050585728	0.36634716	25.641273	11.588477	5.7969322	22.254576	10.012798	4.9929399	6.5538402	76.376656	35.891346	14.922798	1	0	0	0	29	15.729136	0	0	0	423.52823	22.995653	0	7.0829	23.146585	0	12.581519	0	6.37115	0	0	369.46075	0	102.91692	14.9631	33.433655	0	0	7.9527812	17.309885	352.86368	0	102.91692	26.299999	0.87616986	477.20074	675.97284	8.46	4.9280515	-237.42058	-2056.2219	52.88488	-8.8006296	8.8006296	-0.64832997	78.208282	4.5183992	-4.4137216	64.195206	0.026834454	-12.38414	0.96629941	7.0861421	0.31942007	1.4153986	68.608932	4.4342113	-238.32515	-2019.0626	87.511253	-8.7739	8.7739	-1.01063	1.3748161	15879.575	5.1779838	3.0988066	-224.26402	-1996.8846	77.827049	-8.4587097	8.4587097	-0.53742999	771.50299	313.20459	443.88989	744.57507	26.927912	588.19824	833.62518	130.68529	245.42696	0.40596682	0.57535732	0.96509683	0.034903187	0.76240569	1.0805211	517.05017	1.2390928	0.25845888	3.341727	2.5751302	1.6988957	477.98438
0	O=C(O)C(=O)Cc1ccc(OC)cc1	193.5	9	0.44444445	0.80000001	5	2.9415152	7.2721734	337	17	6	24	35.600536	1.4833558	10	6	0.25	6	24	2	6	0.25	16	0	7.6884665	6.0165076	4.0227017	2.7784741	1	194.18599	14	0	10	0	0	0	0	4	0	0	14	10.552042	6.8449349	6.630229	3.7828231	0	0.59167278	4.8073549	64	2.2371747	1.4293189	-1.4293189	0.22895975	0.24341115	42.229744	38.316223	0	0	18.782692	0	14.708499	26.718348	24.509808	0	0	0	27.133842	10.271297	0.6501891	0.43732718	0.18456139	0.3498109	0.56267285	0.16524951	131.77412	88.633293	37.40514	70.896332	114.03716	33.491192	1.4299999	-1.429	1.4299999	-1.429	0.22867133	0.24352694	0.6501891	0.43732718	0.18456139	0.3498109	0.56267285	0.16524951	131.77412	88.633293	37.40514	70.896332	114.03716	33.491192	0.22867133	0.24352694	12.071428	5.7777777	3.96	8.6939182	4.0449219	2.7124648	2.5118728	27.475929	14.76407	5.0970235	3	0	0	2	7	13.566921	0	0	0	116.90944	34.129295	27.133842	0.89137	10.999887	13.433075	47.724434	25.385227	3.185575	54.252274	0	70.572739	0	5.2434282	4.9340801	47.724434	10.999887	25.385227	8.4290028	0	89.441139	13.433075	35.383869	63.599998	0.7826044	202.67046	248.12791	1.182	3.3382049	-117.05176	-575.89081	-132.28117	-9.1818895	9.1818895	-0.67154002	39.462543	9.1077099	-0.23203024	25.873215	0.005909961	-4.4464664	0.58213824	1.960358	1.3366969	1.9332129	26.105246	3.0963168	-117.44485	-572.87701	-133.26411	-9.0695696	9.0695696	-0.59345001	0.46977037	2061.6582	3.2583625	3.0369802	-108.98962	-564.63776	-136.92752	-9.2516699	9.2516699	-0.59638	392.06204	243.86708	148.19496	251.9166	140.14545	348.72992	211.7706	95.672119	136.95932	0.62201142	0.37798855	0.64254266	0.35745731	0.88947636	0.54014564	214.12196	1.0855961	0.071344487	3.1305118	1.1088207	0.83617187	178.875
0	O=C1Oc2ccccc2C(NC2CCCCC2)=C1	194	9	0.44444445	0.80000001	5	2.9420142	8.049715	596	26	6	35	49.434677	1.4124194	17	2	0.054054055	6	37	2	2	0.054054055	29	0	10.316133	8.9996357	6.6222448	5.4711971	0	243.306	18	0	15	0	0	0	1	2	0	0	20	12.372033	9.957819	8.8264999	6.6161566	0	0.53921634	5.321928	94	1.61321	1.2494237	-1.2494237	0.23457238	0.22755872	71.228203	29.78545	8.6190128	0	0	14.708499	0	29.65753	62.868652	0	0	0	16.207567	0	0.86735564	0.46651846	0.06953802	0.13264434	0.53348154	0.063106313	202.15884	108.73375	16.207567	30.916067	124.34116	14.708499	1.251	-1.249	1.251	-1.249	0.23421264	0.2273819	0.86735564	0.46651846	0.06953802	0.13264434	0.53348154	0.063106313	202.15884	108.73375	16.207567	30.916067	124.34116	14.708499	0.23421264	0.2273819	13.005	5.9698215	3.1346939	9.891531	4.4612923	2.3121321	2.4516115	40.43948	22.118519	7.0690827	1	0	0	1	12	13.566921	0	0	5.6825762	166.99304	32.370327	0	2.8687999	29.010639	7.7454643	27.844185	0	3.185575	0	0	90.972672	94.342026	5.2434282	7.0062699	23.862217	10.999887	18.01075	12.410972	2.7567475	182.55795	7.7454643	0	38.330002	0.70900375	233.07492	343.16602	3.8800001	6.7070189	-130.19574	-838.46417	-50.270271	-8.9911098	8.9911098	-0.63437003	53.270824	18.300554	-0.90379179	34.871365	0.016796947	-2.0299501	0.43740964	3.2515974	0.9993816	-3.6068966	35.775154	5.6810613	-130.52371	-833.35864	-48.59782	-9.0545101	9.0545101	-0.77925003	0.72993654	2817.7798	3.4031188	5.8155866	-120.94231	-821.15393	-54.880348	-9.0415201	9.0415201	-0.79211003	471.2308	321.50058	149.73022	403.37219	67.858612	402.1972	187.01306	171.77034	215.18416	0.68225712	0.31774288	0.85599709	0.14400293	0.85350364	0.39686087	271.14847	1.0012592	0.065128818	3.3014011	1.5451634	0.84252906	243
0	N(C)(C)c1ccc(cc1)c1ccc(N(C)C)cc1	194	11	0.45454547	0.83333331	6	3.2258244	7.9945097	671	26	12	38	46.982685	1.2363864	20	7	0.17948718	12	39	0	7	0.17948718	27	0	11.513229	10.618802	6.1288023	3.8927345	0	240.34999	18	0	16	0	0	0	2	0	0	0	19	13.120955	11.966255	8.575387	5.5993195	0	0.52150291	5.2479277	90	1.7564036	1.0118374	-1.0118374	0.062598377	0.27695078	64.583733	34.123089	0	0	0	0	0	146.39145	49.019615	0	0	0	0	0	1	0.66439706	0	0	0.33560291	0	294.11789	195.41107	0	0	98.706825	0	1.0039999	-1.012	1.0039999	-1.012	0.062749006	0.27667984	1	0.66439706	0	0	0.33560291	0	294.11789	195.41107	0	0	98.706825	0	0.062749006	0.27667984	14.409972	6.43787	3.75	10.856484	4.7624998	2.7367411	2.8724449	43.695862	25.824141	7.6396508	0	0	0	0	14	0	0	0	0	266.48288	13.399102	0	3.4856	6.2486277	0	0	0	0	131.58875	0	147.51663	0	5.513495	8.0531998	0	0	6.2486277	0	11.884645	141.14548	0	131.58875	6.48	0.63691425	294.11789	377.36633	3.6960001	0.11758827	-118.64891	-781.48059	74.566978	-7.3618798	7.3618798	0.22319999	94.78054	24.101212	-0.16982633	56.005177	0.000150686	-0.49581102	1.3739489	6.1446681	15.266265	7.1553822	56.175003	0.027874719	-118.872	-776.7937	82.09272	-7.6157098	7.6157098	-0.01526	0.001545637	4022.8103	4.0911245	1.5624622	-109.62831	-768.73828	42.199032	-7.8384399	7.8384399	-0.16938999	519.34814	292.18112	227.16705	518.42053	0.92763513	293.34982	229.89305	65.014061	63.456783	0.56259197	0.43740803	0.99821383	0.001786153	0.56484234	0.4426569	296.7467	0.86190397	0.008237636	4.4856658	1.5011309	0.40712541	278.85938
0	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.Oc1cc2c(cc1OC)CC[N+](C)C2CC(C)C	194	9	0.55555558	1.25	4	2.785207	8.910099	983	54	12	60	103.43401	1.7239002	26	11	0.18032786	12	61	3	11	0.18032786	46	0	19.140263	13.585422	10.371424	6.4228268	0	478.45798	34	0	21	0	0	0	4	9	0	0	35	25.739758	14.72325	15.865188	7.8120985	0	0.32963872	6.129283	170	0.0000000113	3.6475346	-3.6475346	0.095594771	0.2247211	99.986588	124.20956	24.328386	0	10.324173	20.098654	8.6190128	26.718348	37.495354	0	0	0	101.79314	23.838217	0.65507066	0.39765504	0.26315114	0.34492931	0.60234493	0.081778184	312.73822	189.84506	125.63136	164.6732	287.56638	39.04184	3.6470001	-3.6440001	3.6470001	-3.6440001	0.095695093	0.22502744	0.65507066	0.39765504	0.26315114	0.34492931	0.60234493	0.081778184	312.73822	189.84506	125.63136	164.6732	287.56638	39.04184	0.095695093	0.22502744	30.225306	13.5168	7.9979844	23.734961	10.531847	6.1976681	7.3521461	65.914619	36.385384	11.752454	1	1	1	1	18	13.566921	13.566921	0	0	268.93454	149.77112	13.566921	3.20927	39.50943	21.256849	42.683342	171.2446	10.781946	87.14946	0	70.572739	22.850374	85.409126	11.89612	67.064507	36.385113	157.21582	20.839975	8.2702427	108.30955	18.439579	134.93309	194.42	0.82419848	477.41144	580.51306	5.1129999	29.839066	-292.60312	-2346.292	-56.146	-8.3663902	8.3663902	-1.37919	124.9781	26.139774	6.4673047	76.113403	0.89366627	-84.859879	1.5953454	9.197401	2.9881845	11.038512	69.646103	31.397371	-293.49966	-2322.6045	1.90476	-8.19629	8.19629	-1.80309	8.3342609	13529.926	5.3177242	28.970686	-267.65198	-2308.6741	-109.35246	-8.6452999	8.6452999	-1.46623	745.67816	455.58136	290.09683	472.25711	273.42108	1661.5051	1057.1128	165.48453	604.39233	0.61096245	0.38903758	0.63332564	0.36667436	2.2281799	1.417653	485.29617	1.135258	0.079462804	4.4389868	1.9758569	1.2513125	421.45312
0	BrC(CCC(Br)C(Br)c1ccccc1)C(Br)c1ccccc1	194	13	0.46153846	0.85714287	7	3.4679625	8.5976162	1203	31	12	40	54.759823	1.3689955	18	7	0.17073171	12	41	0	7	0.17073171	29	0	18.352961	10.497117	10.917455	6.3818808	1	553.95801	22	4	18	0	0	0	0	0	0	0	23	15.949383	11.949383	10.592224	8.2828226	0	0.4530769	5.523562	106	1.7067711	1.0782491	-1.0782491	0.057559323	0.080322772	34.123089	42.653858	0	0	0	0	0	21.819706	297.04843	0	0	0	0	0	1	0.80594492	0	0	0.1940551	0	395.64508	318.86813	0	0	76.776947	0	1.08	-1.076	1.08	-1.076	0.057407409	0.080855019	1	0.80594492	0	0	0.1940551	0	395.64508	318.86813	0	0	76.776947	0	0.057407409	0.080855019	18.340265	9.333333	5.5514975	22.660206	11.648071	6.9786701	11.997622	55.882275	24.837727	10.860579	0	0	0	0	22	0	0	0	0	377.62723	0	0	7.757	0	0	8.5606508	0	6.37115	0	0	176.43184	46.297462	183.81638	11.1106	0	0	0	23.492453	0	214.16866	0	183.81638	0	1.0939807	395.64508	506.36911	8.2740002	3.5983176	-171.96649	-1126.3873	48.853668	-9.7255297	9.7255297	-0.073250003	64.673584	12.383991	1.1667287	45.448006	0.003727394	-0.26714212	1.7998937	5.4690814	0.12031649	-0.43111816	44.281277	3.8423488	-171.13251	-1120.9885	53.559502	-9.6217003	9.6217003	-0.30443001	0.58405781	9112.6875	4.0558777	3.9007535	-165.85059	-1126.0883	39.11108	-9.8450403	9.8450403	-0.75955999	628.26965	233.6062	394.66342	628.26965	0	252.29469	424.65784	161.05722	172.36314	0.37182474	0.62817526	1	0	0.40157074	0.67591655	398.68097	1.4573647	0.098656595	3.9918182	1.5148124	1.253816	380.10938
0	O=C(C)C=1C=NC2=CCC=CC2=1	194	6	0.5	1	3	2.3505523	6.8751245	182	16	0	20	29.21928	1.4609641	8	2	0.095238097	0	21	5	2	0.095238097	16	0	6.7422132	5.8867512	3.8019552	3.1160254	0	158.17999	12	0	10	0	0	0	1	1	0	0	13	8.552042	6.8449349	5.7876935	4.3020949	0	0.68129086	4.7004399	62	2.0423102	0.72928399	-0.72928399	0.22240019	0.40078312	50.479443	23.761095	0	8.458519	0	0	0	18.747677	36.764713	0	0	0	19.249496	0	0.87775064	0.47479638	0.12224934	0.12224934	0.52520365	0	138.21144	74.761887	19.249496	19.249496	82.699059	0	0.72899997	-0.72899997	0.72899997	-0.72899997	0.22222222	0.4005487	0.87775064	0.47479638	0.12224934	0.12224934	0.52520365	0	138.21144	74.761887	19.249496	19.249496	82.699059	0	0.22222222	0.4005487	8.5917158	3.3950617	1.5625	5.5901208	2.1112351	0.93729156	0.98350495	24.836344	11.023656	4.6587529	2	0	0	0	8	19.249496	0	0	0	117.35902	15.158071	0	1.61439	0	5.6876111	41.076572	0	0	25.913427	18.868406	52.929554	0	33.326015	4.7722001	23.862217	16.78553	0	9.1278973	18.868406	52.929554	5.6876111	50.540371	29.43	0.71779132	157.46094	220.37045	1.0880001	0.61503249	-83.043373	-411.99139	56.898071	-9.53654	8.8710499	-5.8073301	80.64315	24.423983	-0.63347125	11.03925	2.2704637	-5.5868101	-7.2037363	27.56031	48.695156	22.552876	11.672722	0.80981231	-83.203941	-410.04941	37.331741	-9.3633604	8.8096199	-5.7287102	0.24720789	927.71747	2.4217656	0.5141595	-76.398331	-401.2034	39.456039	-9.65341	8.9205303	-5.8835702	341.9664	220.65802	121.30836	296.04935	45.91703	160.8597	88.4338	99.349663	72.425903	0.6452623	0.35473767	0.86572647	0.13427351	0.47039622	0.25860378	178.89236	0.96885061	0.016041514	2.5629449	1.371241	0.32461002	163.26562
0	Clc1ccccc1NN=C(C#N)c1[nH0]c2ccccc2[nH0]1C	194	11	0.45454547	0.83333331	6	3.2743971	8.6209078	1092	34	15	34	54.344547	1.598369	12	5	0.1388889	16	36	1	6	0.16666667	18	1	12.54155	9.1188021	6.9841084	4.1547008	0	309.75998	22	0	16	1	0	0	5	0	0	0	24	15.526733	10.828063	10.702708	6.0412416	0	0.46637034	5.5849624	114	1.550388	1.5742248	-1.5742248	0.12497602	0.20637299	36.034847	58.741489	20.299505	26.509127	0	0	0	49.019615	78.601562	0	31.038883	5.6825762	0	0	0.98142511	0.53719455	0.018574905	0.018574905	0.46280548	0	300.24503	164.34264	5.6825762	5.6825762	141.58496	0	1.576	-1.574	1.576	-1.574	0.125	0.20648031	0.98142511	0.53719455	0.018574905	0.018574905	0.46280548	0	300.24503	164.34264	5.6825762	5.6825762	141.58496	0	0.125	0.20648031	16.84375	7.7134986	3.7530863	11.858095	5.3314066	2.5595791	2.8736513	43.841515	18.158484	8.6518898	3	0	0	1	12	32.846104	0	0	9.4210396	214.76862	37.988766	0	3.9519839	0	39.329597	0	47.661102	2.3279202	16.663008	0	148.93436	0	74.802582	8.8559704	0	66.406982	0	18.929667	28.433857	141.14548	2.7567475	72.04583	66	0.78044242	305.92761	396.90308	3.615	0.53073817	-156.88237	-1003.4977	177.10715	-8.4994202	8.4994202	-0.89094001	65.523064	12.641394	5.152895	45.726234	0.002383679	-3.0201991	0.18371639	3.4494009	0.48209354	3.5199316	40.573341	1.5360775	-156.20224	-1000.3447	141.85062	-8.72019	8.72019	-0.97858	0.41104785	5218.7646	4.1046033	1.3420182	-138.97556	-974.26147	147.52737	-8.6979198	8.6979198	-1.0834301	547.41498	281.10147	266.31351	536.93597	10.479016	443.0159	419.17746	14.787968	23.838465	0.51350707	0.4864929	0.98085725	0.019142728	0.80928719	0.76573986	313.46616	1.0595179	0.003287271	4.0282807	1.9492058	0.2309604	292.35938
0	s1c2ccccc2[nH0]c1C(=NNc1ccc([S+2]([O-])([O-])O)cc1)C#N	194	13	0.46153846	0.85714287	7	3.5520182	8.8407393	1514	35	15	34	66.39621	1.9528297	10	6	0.16666667	16	36	1	7	0.19444445	18	1	13.673643	8.1188021	8.9015913	4.1487174	0	358.40201	24	0	15	0	0	0	4	3	0	2	26	17.15649	9.828063	11.469676	6.0244045	0	0.43739632	5.7004399	126	1.4255552	1.8794869	-1.8794869	0.15817539	0.15816061	31.209358	59.822426	31.812288	35.079182	0	4.1846013	0	40.949314	36.764713	0	31.038883	32.016521	15.891458	0	0.83658189	0.49145624	0.15029071	0.1634181	0.50854379	0.013127389	266.67618	156.66089	47.907982	52.092583	162.10785	4.1846013	1.881	-1.882	1.881	-1.882	0.15789473	0.15781084	0.83658189	0.49145624	0.15029071	0.1634181	0.50854379	0.013127389	266.67618	156.66089	47.907982	52.092583	162.10785	4.1846013	0.15789473	0.15781084	18.781065	8.1314831	4.8034024	14.780298	6.3280492	3.7080393	3.8971021	45.673931	22.32807	9.2553205	6	0	0	2	12	64.862625	0	0	9.4210396	174.89728	40.287048	16.008261	2.3170841	22.930752	85.602196	8.583149	47.661102	0.92957383	18.213741	0	144.0354	0	34.034435	9.12393	48.171688	87.438644	1.5507339	17.531321	23.534904	141.14548	2.7567475	39.860836	115.44	0.87853104	318.76874	407.95596	2.4100001	3.5950472	-183.53885	-1146.3425	44.842499	-9.19767	9.19767	-1.6188101	55.133434	15.493773	-2.2859256	35.874611	0.002304945	-8.7811203	-0.84074038	3.1581662	2.2815511	1.4453198	38.160534	5.0184712	-186.5502	-1142.3821	169.78429	-9.3929501	9.3929501	-1.69833	1.2361239	8495.0352	4.8685246	3.7450819	-166.06467	-1106.4795	43.252239	-9.2804403	9.2804403	-1.72791	578.02972	311.91708	266.11261	475.37576	102.65395	586.716	500.82394	45.804459	85.892075	0.53962117	0.4603788	0.82240713	0.17759286	1.0150275	0.86643291	332.63187	1.186516	0.005929703	4.83601	1.6812007	0.37239486	302.0625
0	FC(F)(F)C(C(=O)Nc1ccccc1C)C(F)(F)F	194	8	0.5	1	4	2.8911171	8.226347	682	28	6	28	52.513088	1.8754675	9	6	0.21428572	6	28	1	6	0.21428572	21	0	9.5627861	6.3867512	5.0313931	3.1933756	0	285.18698	19	0	11	0	6	0	1	1	0	0	19	14.844935	7.1378284	8.5317106	4.1378636	0	0.48546076	5.2479277	96	2.7550733	1.8952557	-1.8952557	0.2161195	0.1715759	19.495708	21.326929	0	8.6190128	12.949531	0	18.091003	33.211121	36.764713	0	71.451813	0	13.566921	0.13689101	0.81009442	0.6584146	0.058162216	0.18990558	0.34158543	0.13174337	190.86929	155.13145	13.703812	44.744347	80.482185	31.040535	1.898	-1.898	1.898	-1.898	0.21601686	0.17123288	0.81009442	0.6584146	0.058162216	0.18990558	0.34158543	0.13174337	190.86929	155.13145	13.703812	44.744347	80.482185	31.040535	0.21601686	0.17123288	17.052631	6.1854935	4.7950053	13.356193	4.7737813	3.6581857	3.3557656	30.605137	18.674864	5.5854902	1	0	0	1	15	13.566921	0	0	5.6825762	186.60233	19.649082	0	3.67432	0	38.788567	23.862217	0	7.5963712	0	0	70.572739	0	125.84344	5.5408702	23.862217	89.760681	19.929829	3.185575	20.767498	70.572739	5.2587838	33.326015	29.1	0.99252349	235.61365	287.33527	2.8375199	5.415864	-215.60213	-1145.4745	-319.94397	-9.4809399	9.4809399	-0.49056	47.026295	13.37876	-10.728497	14.466338	0.19681005	-3.9514456	0.090388171	1.9745281	1.0846239	16.919468	25.194834	5.5219188	-214.22701	-1133.8705	-294.19684	-9.6355495	9.6355495	-0.68739998	0.85648263	2573.4238	3.0039368	5.4793148	-196.95369	-1099.3887	-331.41696	-9.4718304	9.4718304	-0.63955998	417.80368	144.42497	273.37869	381.81033	35.993328	274.11859	518.8728	128.95374	244.7542	0.34567663	0.65432334	0.91385108	0.086148903	0.65609425	1.2419057	242.71237	1.3795893	0.11421183	2.6255169	1.6008097	0.88729978	206.71875
0	FC(F)(F)C(C(=O)NCc1ccccc1)C(F)(F)F	194	9	0.44444445	0.80000001	5	3.0563741	8.2003536	730	26	6	28	52.513088	1.8754675	9	6	0.21428572	6	28	1	6	0.21428572	21	0	9.3472433	6.1712084	5.0718331	3.1302624	0	285.18698	19	0	11	0	6	0	1	1	0	0	19	14.681798	6.9746914	8.621027	4.1354284	0	0.48546076	5.2479277	94	2.5522153	1.9673876	-1.9673876	0.2081898	0.17853197	13.192325	34.123089	0	8.6190128	12.949531	0	18.091003	2.2085397	61.274521	0	71.451813	0	13.566921	0.13689101	0.81009442	0.63085771	0.058162216	0.18990558	0.36914229	0.13174337	190.86929	148.63869	13.703812	44.744347	86.97496	31.040535	1.97	-1.969	1.97	-1.969	0.20812182	0.17826308	0.81009442	0.63085771	0.058162216	0.18990558	0.36914229	0.13174337	190.86929	148.63869	13.703812	44.744347	86.97496	31.040535	0.20812182	0.17826308	17.052631	6.6352043	5.4791913	13.356193	5.1208549	4.1801624	3.5997434	30.605137	18.674864	5.6082482	1	0	0	1	16	13.566921	0	0	5.6825762	193.30188	12.949531	0	3.3099999	18.01075	20.777815	23.862217	0	7.5963712	0	0	88.215919	0	108.20026	5.4093699	23.862217	89.760681	37.940578	3.185575	0	106.6555	5.2587838	0	29.1	0.99252349	235.61365	287.33527	2.6755199	5.3721151	-215.60548	-1113.9565	-321.78745	-10.08169	10.08169	-0.18807	26.538887	3.5008612	-8.4370699	14.323854	0.026415516	-5.5901108	-0.14895776	1.7133409	1.0335668	7.1233726	22.760925	5.4705839	-214.23267	-1102.7592	-297.21054	-9.8804798	9.8804798	-0.38962001	0.71372795	3300.8081	3.402086	5.322299	-196.94774	-1068.4852	-328.38193	-10.13917	10.13917	-0.41523001	439.84998	168.37183	271.47815	407.1947	32.655262	331.6925	534.54047	103.10632	202.84798	0.38279375	0.61720622	0.92575818	0.074241824	0.75410372	1.2152791	249.06293	1.3466111	0.0971376	3.1545627	1.2350205	0.98317951	211.78125
0	O=C(N1CCN(CC1)C(=O)c1ccccc1)c1ccccc1	194	13	0.46153846	0.85714287	7	3.4393227	8.5882549	1163	33	12	40	58.759823	1.4689956	18	4	0.095238097	12	42	2	4	0.095238097	28	0	12.312854	10.60193	7.44174	5.3213673	0	294.354	22	0	18	0	0	0	2	2	0	0	24	15.363597	12.208896	10.75402	7.2996597	0	0.46637034	5.5849624	112	1.450253	1.769912	-1.769912	0.14389794	0.18922541	57.186378	76.776947	0	0	0	25.899061	0	49.019615	73.529427	0	0	0	27.133842	0	0.82867479	0.48355731	0.087657101	0.17132519	0.51644266	0.08366809	256.51236	149.68288	27.133842	53.032902	159.86238	25.899061	1.776	-1.768	1.776	-1.768	0.14358108	0.18947963	0.82867479	0.48355731	0.087657101	0.17132519	0.51644266	0.08366809	256.51236	149.68288	27.133842	53.032902	159.86238	25.899061	0.14358108	0.18947963	16.84375	8.203125	4.3083901	12.225904	5.8555899	3.0383179	3.2540853	47.486275	25.553726	8.6716251	2	0	0	0	16	27.133842	0	0	0	243.70004	25.899061	0	2.2848001	0	16.766195	0	73.758316	54.095581	0	0	176.43184	0	0	8.4691	47.724434	6.2486277	0	6.37115	0	176.43184	84.275879	0	40.619999	0.70982337	309.54526	414.68625	2.1619999	5.7868629	-156.36017	-1080.3387	2.1763799	-9.4759302	9.4759302	-0.10115	70.485092	6.5113788	2.8719816	49.192505	0.051452298	-1.0820819	1.14692	4.5096898	0.26999494	9.0731459	46.320526	5.5192485	-156.69218	-1071.5554	-4.6821499	-9.7559404	9.7559404	-0.27522001	0.79929143	4725.0049	4.0065093	5.5206051	-144.0145	-1058.4348	-15.4738	-9.2752304	9.2752304	-0.23532	546.39252	333.65317	212.73938	479.31635	67.076187	592.56799	376.12323	120.91376	216.44476	0.61064732	0.38935265	0.87723809	0.12276191	1.0845097	0.68837547	323.72739	0.99109089	0.11013554	3.6661694	1.6761932	1.2166797	297
0	Clc1ccc(NC(=O)NNC(=O)OCC)cc1	194	12	0.5	1	6	3.3163667	7.8272219	630	19	6	29	55.132843	1.9011325	12	8	0.27586207	6	29	2	8	0.27586207	21	0	9.8751459	6.0165076	5.2464681	2.5284741	1	257.677	17	0	10	1	0	0	3	3	0	0	17	12.673362	6.8449349	8.1133919	3.3401	0	0.52255934	5.0874629	76	2.1063061	1.8555273	-1.8555273	0.20442209	0.16540423	24.015455	40.54361	0	25.857038	0	0	36.640053	67.767296	29.581947	0	0	34.884552	2.503756	0.13689101	0.71685153	0.51492435	0.14326389	0.2831485	0.48507565	0.13988459	187.76535	134.87444	37.525196	74.165253	127.05616	36.640053	1.853	-1.855	1.853	-1.855	0.20453319	0.16549866	0.71685153	0.51492435	0.14326389	0.2831485	0.48507565	0.13988459	187.76535	134.87444	37.525196	74.165253	127.05616	36.640053	0.20453319	0.16549866	15.058824	8.1632652	6.4793386	12.642776	6.7732234	5.3257332	5.0371971	33.487514	18.030483	6.4049354	2	0	0	3	8	27.133842	0	0	24.524654	148.8026	45.843361	0	2.1489	35.776459	30.157343	10.999887	20.926258	0	0	0	74.073341	0	122.95584	6.4104099	58.724319	0	35.776459	0	24.268105	70.572739	33.072853	72.474655	79.459999	0.84870785	261.9306	303.61093	1.711	2.3255568	-147.45024	-775.64795	-61.259689	-8.9668398	8.9668398	-0.12694	29.036707	6.81529	-5.0467014	19.827579	0.000136113	-5.749918	0.43216091	1.6056138	0.36223385	0.35592598	24.874281	2.5717652	-147.01697	-770.92859	-67.532356	-9.1733904	9.1733904	-0.37637001	0.44068968	5095.5059	4.4468842	1.9163361	-132.41534	-751.64801	-75.980766	-8.8112497	8.8112497	-0.19044	491.42297	269.328	222.09496	394.55493	96.868034	499.06482	411.98615	47.233059	87.078667	0.54805744	0.45194256	0.80288255	0.19711742	1.0155505	0.83835346	269.13956	1.1227756	0.005503162	4.444263	1.2261353	0.3296901	229.5
0	O=C(OC1CCC2C3CCC4CC(O)CCC4(C)C3CCC21C)c1ccccc1	194	15	0.46666667	0.875	8	3.5548208	9.408886	2194	57	6	65	78.370285	1.2056967	36	6	0.086956523	6	69	1	6	0.086956523	62	0	17.978523	16.714813	11.857293	10.955144	0	396.57098	29	0	26	0	0	0	0	3	0	0	33	20.225405	17.518297	13.915487	11.94429	0	0.39679351	6.044394	168	1.2925189	1.8729579	-1.8729579	0.15701438	0.20917535	121.63935	39.667561	0	0	10.324173	14.708499	0	102.82162	74.260063	0	0	0	13.566921	10.271297	0.87380326	0.51882499	0.061556187	0.12619676	0.48117498	0.064640567	338.38861	200.91991	23.838217	48.870888	186.33958	25.032671	1.878	-1.873	1.878	-1.873	0.15654951	0.20928991	0.87380326	0.51882499	0.061556187	0.12619676	0.48117498	0.064640567	338.38861	200.91991	23.838217	48.870888	186.33958	25.032671	0.15654951	0.20928991	20.877869	7.8477507	3.4565377	18.579655	6.9535198	3.0528657	4.4549656	72.170547	42.22945	11.48916	2	0	0	1	25	13.566921	0	0	0	308.09555	17.212255	13.566921	5.6156001	25.385227	7.7454643	23.937187	0	44.690975	0	0	88.215919	169.81564	66.652031	11.33793	34.862103	25.385227	17.643185	16.122873	0	258.03159	7.7454643	66.652031	46.529999	0.68112242	387.25949	582.23163	6.4850001	3.3715644	-207.64204	-1901.613	-157.21336	-9.9763498	9.9763498	-0.32277	111.74583	22.198479	-0.26121667	59.731594	0.004658201	-3.0416291	0.90397817	10.69551	0.23139933	18.211615	59.992809	3.1266956	-208.19527	-1875.7095	-94.74025	-9.66819	9.66819	-0.40015	0.50846022	8467.2109	4.6207209	3.1549454	-195.93822	-1877.0438	-139.67339	-10.01576	10.01576	-0.38012999	646.39349	460.00769	186.38579	582.72021	63.673244	863.89441	349.10059	273.62189	514.79382	0.71165276	0.28834727	0.90149462	0.098505393	1.3364838	0.54007441	426.87634	0.96214956	0.12018088	4.2330809	1.4954954	1.467487	412.17188
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1OC)c1ccc(OCC)cc1	194	14	0.5	1	7	3.5244269	8.969183	1585	39	17	43	73.212082	1.7026066	18	7	0.15217391	17	46	0	7	0.15217391	29	0	14.786141	10.903259	8.9258595	4.8944993	0	354.43399	25	0	18	0	0	0	4	2	0	1	28	17.225405	12.405413	12.296356	6.6565967	0	0.43513325	5.8073549	134	1.3417777	1.8436168	-1.8436168	0.11296359	0.18852136	42.210896	91.583733	13.741035	11.190562	13.166624	0	0	80.022194	56.52533	18.842079	0	3.8753545	0	5.0075121	0.93440878	0.48866573	0.026424102	0.065591209	0.5113343	0.03916711	314.11584	164.27248	8.8828669	22.049492	171.89285	13.166624	1.842	-1.844	1.842	-1.844	0.11292074	0.18872017	0.93440878	0.48866573	0.026424102	0.065591209	0.5113343	0.03916711	314.11584	164.27248	8.8828669	22.049492	171.89285	13.166624	0.11292074	0.18872017	18.367348	8.3471403	3.8399999	14.525844	6.5324817	2.9816186	3.7955921	52.586273	28.429726	9.9086084	2	0	0	1	15	18.842079	0	0	9.4210396	246.44662	46.281738	0	3.5678999	21.999775	52.990814	0	20.926258	3.185575	36.076946	0	146.65897	2.3471277	76.03241	9.7691698	0	57.10236	0.69307917	16.019558	23.401724	141.14548	20.926258	100.92942	61.200001	0.77420783	336.16531	457.80212	3.8610001	7.3429575	-182.59521	-1302.7057	99.752243	-8.2621698	8.2621698	-0.63823998	75.532478	21.420202	0.7403267	45.406082	0.028584039	-2.2783084	-0.59447664	6.5914745	0.27792421	2.6806111	44.665756	6.8231421	-184.52109	-1298.6565	43.11792	-8.6616297	8.6616297	-0.54493999	0.64912617	6865.6416	4.4012179	7.5401287	-166.01714	-1271.9474	75.998749	-8.6561499	8.6561499	-0.84237999	622.58002	378.75195	243.82805	601.11224	21.467731	697.66107	449.61893	134.9239	248.04218	0.60835868	0.39164132	0.96551812	0.034481883	1.1205966	0.72218657	366.98267	1.0581106	0.086626709	4.5943389	1.6963627	1.3522249	334.96875
0	N=1c2ccccc2N=C(C)CC=1C	194	6	0.33333334	0.5	4	2.374434	7.1243439	224	20	6	25	33.023106	1.3209243	12	2	0.07692308	6	26	2	2	0.07692308	18	0	7.9109349	7.0165076	4.428884	3.534457	1	172.231	13	0	11	0	0	0	2	0	0	0	14	9.2591486	7.8449349	6.2540202	4.621027	0	0.64772749	4.8073549	66	2.0367479	0.74801439	-0.74801439	0.11904931	0.33990592	56.223503	30.460646	0	0	0	0	0	62.005161	24.509808	0	0	0	11.365152	0	0.93842173	0.53033084	0.061578289	0.061578289	0.46966916	0	173.19913	97.880119	11.365152	11.365152	86.684151	0	0.75	-0.74800003	0.75	-0.74800003	0.11866666	0.33957219	0.93842173	0.53033084	0.061578289	0.061578289	0.46966916	0	173.19913	97.880119	11.365152	11.365152	86.684151	0	0.11866666	0.33957219	9.5510206	4.0221605	2.2684309	6.6865039	2.7224972	1.4917065	1.4003068	29.561516	15.758484	5.3332725	2	0	0	0	7	11.365152	0	0	0	137.85938	26.798204	0	3.2751	0	5.513495	0	0	0	33.57106	0	70.572739	18.868406	72.165527	5.6596999	0	33.57106	0	0	5.513495	89.441139	5.513495	66.652031	24.719999	0.67271537	184.56427	256.02356	1.1799999	2.8370109	-86.143188	-488.8092	56.694351	-8.9735603	8.9735603	-0.26287001	45.730076	7.5127907	-0.15278399	25.068342	0.026190789	0.6700018	0.39347562	2.265065	0.081571378	10.464212	25.221127	2.3728139	-86.29229	-487.59338	45.845139	-9.00702	9.00702	-0.50686997	0.32302195	1082.1331	2.506598	2.5632169	-78.581741	-476.11005	44.277721	-9.1229296	9.1229296	-0.39293	383.9296	243.45009	140.47952	366.86523	17.064384	182.58757	105.07868	102.97056	77.508881	0.63410085	0.36589918	0.95555335	0.044446651	0.47557563	0.27369258	204.25433	0.91536152	0.064330257	2.4722304	1.7165327	0.62704194	188.15625
0	Fc1ccc(N2C(=O)C3ON=C(C(=O)c4ccc5ccccc5c4)C3C2=O)cc1	194	15	0.46666667	0.875	8	3.5702612	9.4165792	2235	52	16	42	70.264122	1.6729553	13	3	0.065217391	17	46	4	3	0.065217391	25	0	14.910938	12.005553	8.9501686	6.8361101	0	388.354	29	0	22	0	1	0	2	4	0	0	33	20.120592	14.129027	14.041714	9.4158163	0	0.39679351	6.044394	164	1.2645795	2.178777	-2.178777	0.1225627	0.13093103	6.4739256	57.884182	15.720397	4.9049287	21.408051	12.949531	0	65.691597	73.529427	10.885262	0	17.810995	40.700764	0	0.71682644	0.63611001	0.17841178	0.28317356	0.36388999	0.1047618	235.08972	208.61804	58.511757	92.869339	119.34102	34.357582	2.1789999	-2.175	2.1789999	-2.175	0.12253327	0.13103448	0.71682644	0.63611001	0.17841178	0.28317356	0.36388999	0.1047618	235.08972	208.61804	58.511757	92.869339	119.34102	34.357582	0.12253327	0.13103448	20.877869	8.5014582	3.7548106	14.330993	5.7503505	2.5122449	2.8416629	53.35331	22.18469	10.306879	4	0	0	0	18	51.586025	0	0	0	212.1156	53.659042	0	3.3773	3.1243138	18.961926	65.411842	0	31.458588	19.399862	0	208.34198	0	17.716862	10.36165	82.805412	34.359974	7.53511	9.6542244	17.023695	194.07503	18.961926	0	76.040001	0.81210136	327.95905	478.20874	3.48	4.1025572	-224.18976	-1565.7026	23.139191	-9.2105999	9.2105999	-1.18642	103.21205	36.979542	-5.7777433	50.442959	0.15944619	-2.6094205	-0.36516616	6.7671404	0.826047	9.2281265	56.220703	4.0295968	-224.34309	-1548.9541	-24.276951	-9.0407104	9.0407104	-1.0639499	0.53474998	8611.3428	4.7089224	3.8684161	-205.58842	-1529.2932	-11.96943	-9.3014803	9.3014803	-1.21789	601.50793	266.1709	335.33704	451.93756	149.57037	579.98639	729.35803	69.166145	149.37169	0.44250605	0.55749398	0.75134099	0.24865903	0.96422064	1.2125493	362.85242	1.1521187	0.061604623	4.6306157	1.5446283	1.1493317	337.07812
0	O=C1NC(C)=C(C(=O)OCC)C(N1)c1cccc(OC)c1OC	194.5	10	0.5	1	5	3.0218306	8.8051443	1092	39	6	43	69.281181	1.6111903	20	10	0.22727273	6	44	3	10	0.22727273	35	0	13.55775	10.516508	7.1929417	4.0284739	0	320.345	23	0	16	0	0	0	2	5	0	0	24	16.982763	11.447229	11.027606	5.1009536	0	0.43892586	5.5849624	114	2.234498	2.3536863	-2.3536863	0.13638189	0.14671937	84.49572	71.490425	16.917038	17.238026	0	14.708499	17.440542	49.750259	24.509808	0	0	13.566921	13.566921	7.7850504	0.79766464	0.32937887	0.10534581	0.20233533	0.6706211	0.096989527	264.40128	109.17896	34.918892	67.067932	222.29025	32.14904	2.3540001	-2.3540001	2.3540001	-2.3540001	0.13636364	0.14655904	0.79766464	0.32937887	0.10534581	0.20233533	0.6706211	0.096989527	264.40128	109.17896	34.918892	67.067932	222.29025	32.14904	0.13636364	0.14655904	19.326389	8.909091	4.3456788	15.372139	7.0074596	3.3892071	4.6834626	47.70586	30.848141	8.4818668	2	0	0	2	11	27.133842	0	0	11.365152	210.73434	63.276901	0	1.9903001	58.021278	12.57542	34.862103	20.926258	3.185575	76.71006	0	52.929554	3.9819686	101.0011	8.3398399	58.724319	21.999775	36.0215	23.596722	0	52.929554	33.501678	137.41977	85.889999	0.76221806	331.46921	420.28	1.3837399	4.7681766	-188.16553	-1379.308	-148.45483	-9.05021	9.05021	-0.037500001	69.334427	16.741669	-3.1997228	38.305622	0.13506234	-5.4286175	1.0634375	3.5382733	0.80958474	9.5503616	41.505344	4.3601427	-188.80075	-1366.746	-156.35953	-8.9162703	8.9162703	-0.22498	0.99592912	3354.8652	3.2361495	4.635756	-173.3033	-1353.9893	-159.00294	-8.9474201	8.9474201	-0.19121	534.81549	392.42184	142.39363	450.18082	84.634666	923.76105	335.19461	250.02823	588.56647	0.73375183	0.26624814	0.84174979	0.15825021	1.7272519	0.62674814	346.22415	1.028911	0.3199352	2.6934462	2.044358	1.5234889	311.34375
0	O=C1OC(=O)c2c1c(C)ccc2C	194.5	5	0.40000001	0.66666669	3	2.197238	7.1434827	212	21	6	21	30.264498	1.4411665	8	2	0.090909094	6	22	2	2	0.090909094	14	0	7.3794456	6.1547008	3.9771802	3.1606836	0	176.17099	13	0	10	0	0	0	0	3	0	0	14	9.5854216	6.878315	6.1090608	4.1378636	0	0.64772749	4.8073549	70	2.2248955	1.021031	-1.021031	0.29598871	0.25338107	25.592316	12.947851	0	0	0	0	29.416998	41.912434	24.509808	0	0	2.503756	27.133842	0	0.63994831	0.58566999	0.18069832	0.36005166	0.41433001	0.17935334	104.96241	96.059837	29.637598	59.054596	67.957169	29.416998	1.022	-1.022	1.022	-1.022	0.29549903	0.25342464	0.63994831	0.58566999	0.18069832	0.36005166	0.41433001	0.17935334	104.96241	96.059837	29.637598	59.054596	67.957169	29.416998	0.29549903	0.25342464	9.5510206	3.2925169	1.4268727	6.6865039	2.2286203	0.93830287	1.1462829	25.340343	12.577656	4.7080011	2	0	0	0	8	27.133842	0	0	0	99.268044	31.920755	0	1.61404	0	15.490929	10.999887	0	60.466732	0	0	35.286369	0	66.652031	4.5661998	58.724319	0	0	12.7423	0	35.286369	15.490929	66.652031	43.369999	0.78052056	164.017	225.70961	2.108	6.4416122	-101.95901	-509.65234	-84.914688	-10.16004	10.16004	-1.3078001	32.765621	14.00762	-1.7282264	17.713703	0.000151457	-2.0253248	-0.53349751	1.7353714	2.4748898	-0.15772723	19.441929	6.1157894	-102.25002	-507.2612	-95.912941	-10.23059	10.23059	-1.36877	0.77269709	1008.6597	2.3927929	5.8962545	-94.932632	-499.11356	-100.66383	-10.16118	10.16118	-1.2907701	349.63611	188.82637	160.80974	234.09706	115.53905	192.98055	164.34756	28.016626	28.632992	0.54006541	0.45993459	0.66954488	0.33045515	0.55194682	0.47005317	182.19928	1.0707449	0.030056151	2.2405093	1.6246971	0.3884306	164.53125
0	S=C1SC(=Cc2ccc(O)c(OC)c2)C(=O)N1CNc1ccc([N+](=O)[O-])cc1	194.5	16	0.5	1	8	3.7836483	9.2862749	2361	43	12	43	81.302849	1.8907639	15	8	0.17777778	12	45	4	9	0.2	29	0	16.250032	10.325909	9.2197218	4.3867512	0	417.466	28	0	18	0	0	0	3	5	0	2	30	20.258783	11.982763	13.384249	6.2491498	0	0.38983503	5.9068904	144	1.4364955	2.3673635	-2.3673635	0.11456716	0.15091409	66.858688	81.345993	56.920563	0	10.324173	19.649082	0	63.483059	32.015522	0	0	0	47.634861	10.271297	0.77380008	0.39486089	0.14904936	0.22619994	0.60513908	0.077150591	300.62381	153.40474	57.906155	87.87941	235.0985	29.973255	2.3659999	-2.365	2.3659999	-2.365	0.11453931	0.15095137	0.77380008	0.39486089	0.14904936	0.22619994	0.60513908	0.077150591	300.62381	153.40474	57.906155	87.87941	235.0985	29.973255	0.11453931	0.15095137	22.68	10.346939	5.7956104	18.617395	8.4278412	4.6946559	5.6037302	54.791897	26.588104	10.753572	3	0	0	2	14	44.951431	0	0	5.6825762	217.09869	90.35215	13.566921	3.1238	36.385113	33.479465	23.862217	68.945755	3.185575	36.934601	0	123.50229	17.643185	93.411919	11.12589	30.947832	39.50943	50.935009	15.223166	23.524246	123.50229	40.91272	112.79544	139.71001	0.85896242	388.50323	486.01196	3.5569999	10.053992	-221.8997	-1527.8601	7.4665198	-9.03864	9.03864	-1.75883	89.779907	26.952314	-1.9669068	50.933357	0.036117386	-11.807645	1.0334505	4.2785053	0.81613916	6.5461645	52.900261	10.834419	-225.38222	-1523.1971	-2.9997499	-9.0711699	9.0711699	-1.49272	1.2470012	10895.856	5.1088142	9.8537378	-203.18317	-1489.4982	-4.1367002	-9.2146301	9.2146301	-2.09811	664.4502	427.7872	236.66302	509.26758	155.18262	1012.1445	559.70801	191.12418	452.43646	0.6438213	0.3561787	0.76644957	0.23355041	1.5232812	0.84236264	398.4415	1.166921	0.078193054	4.7382174	1.8633827	1.3249487	357.75
0	O=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1occc1	194.8	11	0.45454547	0.83333331	6	3.2891271	8.7600517	1215	33	11	39	62.643818	1.6062517	16	6	0.14634146	11	41	3	6	0.14634146	27	0	12.536252	9.9032593	7.1764784	4.7969289	0	312.32498	23	0	17	0	0	0	2	4	0	0	25	16.233841	11.405413	11.147867	6.5436769	0	0.45137304	5.643856	118	1.5889165	2.2987583	-2.2987583	0.13968028	0.20244506	19.495708	78.318573	15.869866	17.238026	0	14.708499	17.440542	45.466026	61.274521	0	0	13.566921	13.566921	5.2812943	0.78637183	0.46043447	0.1072543	0.21362816	0.53956556	0.10637386	237.66272	139.15569	32.415134	64.564178	163.07121	32.14904	2.3	-2.2969999	2.3	-2.2969999	0.13956521	0.20243797	0.78637183	0.46043447	0.1072543	0.21362816	0.53956556	0.10637386	237.66272	139.15569	32.415134	64.564178	163.07121	32.14904	0.13956521	0.20243797	17.811199	8.3927336	4.5454545	12.795851	5.9310989	3.1722844	3.2997155	45.996689	24.559313	8.5422392	2	0	0	2	13	27.133842	0	0	11.365152	195.3015	52.314625	0	3.0128	36.0215	12.57542	34.862103	0	8.6343956	15.449669	0	143.40872	3.9819686	78.114487	8.2370396	68.231667	0	36.0215	18.558687	0	164.33498	12.57542	33.326015	80.57	0.76484948	302.2269	408.3483	1.886	3.0636373	-177.3743	-1204.173	-61.45694	-9.2352304	9.2352304	-0.24907	39.962151	7.304203	-6.6758828	25.070684	0.18252264	-6.0496883	0.25684106	2.4235761	0.94224441	4.7243247	31.746567	3.0380275	-177.85625	-1197.3954	-81.378197	-9.1481895	9.1481895	-0.33019	0.6684742	4682.3091	3.8719225	2.7965424	-162.98492	-1180.1914	-82.021469	-9.2249002	9.2249002	-0.37854999	553.46515	350.69458	202.77057	458.78296	94.682175	806.59753	465.76401	147.924	340.8335	0.63363445	0.36636558	0.82892841	0.17107162	1.4573592	0.84154171	331.5885	1.0606388	0.11310095	3.6412394	1.6799587	1.2245665	294.46875
0	[nH0]1c2c([nH0]c3ccccc13)c1c2c(C)ccc1C	195	8	0.375	0.60000002	5	2.8240712	8.0557518	551	31	16	30	38.187168	1.2729056	12	2	0.060606062	17	33	0	2	0.060606062	16	0	10.358529	9.4641018	6.1324611	5.2380338	0	232.286	18	0	16	0	0	0	2	0	0	0	21	12.275657	10.861443	8.7540197	7.121027	0	0.55642158	5.3923173	106	1.5521444	0.94875097	-0.94875097	0.10380954	0.25610694	30.009396	52.390522	0	0	0	0	0	66.422241	49.019615	0	0	11.365152	0	0	0.94567508	0.60613197	0.054324932	0.054324932	0.393868	0	197.84178	126.80701	11.365152	11.365152	82.399918	0	0.94999999	-0.94999999	0.94999999	-0.94999999	0.10315789	0.25578949	0.94567508	0.60613197	0.054324932	0.054324932	0.393868	0	197.84178	126.80701	11.365152	11.365152	82.399918	0	0.10315789	0.25578949	11.795918	4.25	1.6666666	7.9101439	2.7759147	1.0674677	1.2198825	38.361515	15.758484	7.1787086	2	0	0	0	12	11.365152	0	0	0	162.50203	26.798204	0	3.8940401	0	33.57106	0	0	6.37115	0	0	122.03203	0	66.652031	7.3442001	0	33.57106	0	6.37115	16.172918	105.85911	0	66.652031	25.780001	0.6982429	209.20692	332.67218	4.0873299	1.4031996	-113.77945	-720.26337	144.82854	-8.8841896	8.8841896	-0.84639001	104.54837	54.249634	2.3172226	41.626537	0.0000269	-1.2556561	2.4478247	6.4065723	7.0886164	-0.18222207	39.309315	1.1793435	-113.9083	-718.74548	108.41076	-8.8278399	8.8278399	-0.94704998	0.004850987	2399.3064	3.2138925	1.0102262	-104.16013	-702.6712	121.49133	-9.0247803	9.0247803	-0.89038002	457.67441	273.71143	183.963	435.81473	21.859699	260.02585	174.76485	89.748428	85.261002	0.59804833	0.40195167	0.95223743	0.047762554	0.56814593	0.38185409	250.17223	0.94281477	0.009973749	3.2614872	1.9931948	0.32572034	246.375
0	O=C1C=C(NC)C2CCC1(C)C2(C)C	195	6	0.33333334	0.5	4	2.2254391	7.3692794	248	29	0	33	42.734833	1.294995	19	5	0.14705883	0	34	2	5	0.14705883	32	0	9.4771624	8.5689144	5.3706264	4.416502	0	193.28999	14	0	12	0	0	0	1	1	0	0	15	10.560478	8.8533716	6.4316874	4.7389817	0	0.61744827	4.9068904	80	2.3614197	0.86975563	-0.86975563	0.18812808	0.33826289	72.511559	4.2653861	8.6190128	8.458519	0	0	0	59.595772	56.243034	0	0	0	13.703812	0	0.93865716	0.57987601	0.061342839	0.061342839	0.42012399	0	209.69328	129.54262	13.703812	13.703812	93.854477	0	0.87199998	-0.86900002	0.87199998	-0.86900002	0.1880734	0.3383199	0.93865716	0.57987601	0.061342839	0.061342839	0.42012399	0	209.69328	129.54262	13.703812	13.703812	93.854477	0	0.1880734	0.3383199	10.515555	2.9951999	1.1570489	9.243948	2.6049082	0.99804264	1.719974	35.691067	22.388933	5.6767607	1	0	0	1	10	13.566921	0	0	5.6825762	171.75883	15.158071	0	2.1149001	18.01075	5.6876111	23.862217	0	4.4107962	35.653934	0	17.643185	37.736813	99.978043	5.6761699	23.862217	0	22.421547	2.7567475	0	55.379993	5.6876111	132.87523	29.1	0.6646418	223.39709	290.8183	1.84	5.0323601	-100.62808	-668.47845	83.452957	-8.3183403	8.3183403	0.50304002	176.72913	90.273209	0.48673135	55.476559	0.012541456	-1.9159638	0.29281035	22.720821	0.036337603	7.9538841	54.989689	4.3326082	-100.92302	-660.69232	107.22735	-8.8695402	8.8695402	0.19213	0.54394054	1124.4543	2.4119384	3.9127848	-93.952942	-655.70947	65.277977	-8.7206097	8.7206097	0.063390002	389.88242	262.89944	126.98298	355.89484	33.987591	229.24832	110.34821	135.91647	118.90011	0.67430443	0.32569557	0.91282606	0.087173954	0.58799344	0.28302944	232.00391	0.91087252	0.39364392	2.0654097	1.4165579	1.2958597	212.20312
0	O=C(O)CC(O)(CC(=O)O)C(=O)O.NC1C(N)C2(C)CCC1C2(C)C	195	6	0.5	1	3	2.3354607	8.0122576	402	39	0	53	83.322365	1.5721201	28	14	0.26415095	0	53	3	14	0.26415095	50	0	14.728778	10.560478	8.0934982	5.920032	0	360.40698	25	0	16	0	0	0	2	7	0	0	25	19.792528	10.792529	11.186899	6.0680971	0	0.40217918	5.643856	130	0.0000000116	3.1331801	-3.1331801	0.093375236	0.12050094	91.59964	17.402626	34.476051	0	41.296692	44.125496	0	17.402626	56.243034	0	0	0	40.700764	44.372398	0.56014746	0.40947086	0.21947606	0.43985254	0.59052914	0.22037649	217.12398	158.71883	85.073166	170.49535	228.90051	85.422188	3.1400001	-3.1340001	3.1400001	-3.1340001	0.0933121	0.12061264	0.56014746	0.40947086	0.21947606	0.43985254	0.59052914	0.22037649	217.12398	158.71883	85.073166	170.49535	228.90051	85.422188	0.0933121	0.12061264	23.040001	7.9349999	4.4659748	20.576002	7.0514193	3.9539988	5.8036008	54.644203	32.163795	8.7659836	9	0	0	9	13	0	0	0	0	167.06697	44.125496	130.45343	-0.1514	91.179604	23.236393	79.550583	76.155678	4.4107962	0	0	0	75.473625	99.978043	8.7653999	71.586647	25.385227	80.566475	7.9639373	65.794373	75.473625	23.236393	99.978043	184.17	0.78719866	387.61932	457.83487	-0.412	2.8364589	-220.70505	-1655.5697	-235.70885	-5.256	5.256	-1.50253	431.30014	259.39594	-17.723307	90.709221	0.50951546	-3.5833273	-0.13077292	72.557487	31.278763	8.763072	108.33167	4.3712964	-221.57735	-1590.6273	-193.81017	-5.4900398	5.4900398	-2.0000899	0.53140497	6153.0044	4.1318731	6.2271438	-204.2583	-1613.33	-328.83597	-9.7437296	9.7437296	0.22874001	561.4364	366.14465	195.29178	361.30188	200.13454	1149.6942	612.04443	170.85287	537.64978	0.65215695	0.34784308	0.64353126	0.35646874	2.0477726	1.0901402	366.24911	1.0924528	0.081114858	3.7787664	1.5751088	1.076218	329.90625
0	Brc1cc(Br)c(N)c(c1)Cc1ccccc1	195	8	0.5	1	4	2.8542764	7.6991711	443	22	12	27	40.2225	1.4897221	11	3	0.10714286	12	28	0	3	0.10714286	16	0	11.753831	7.2485585	6.5251269	4.272491	0	341.04599	16	2	13	0	0	0	1	0	0	0	17	11.543606	8.5436058	7.6647038	5.932653	0	0.56510133	5.0874629	80	1.8766818	0.84350061	-0.84350061	0.1469578	0.35701251	19.734739	29.857702	17.238026	0	0	0	0	81.253052	104.89937	0	0	0	0	6.6511192	0.9743827	0.7425974	0.025617288	0.025617288	0.2574026	0	252.98288	192.80354	6.6511192	6.6511192	66.830467	0	0.84399998	-0.84200001	0.84399998	-0.84200001	0.14691943	0.35748219	0.9743827	0.7425974	0.025617288	0.025617288	0.2574026	0	252.98288	192.80354	6.6511192	6.6511192	66.830467	0	0.14691943	0.35748219	12.456747	5.5576558	3.25	12.453877	5.5562863	3.2491598	4.324832	37.414722	13.945277	7.432096	0	0	0	1	14	0	0	0	17.742489	222.63914	6.6995511	0	4.5311699	32.897186	0	0	0	6.37115	18.868406	0	129.6125	0	94.664932	7.6950402	0	0	0	6.37115	8.8669567	175.26788	0	91.908188	26.02	1.0003712	259.634	340.91946	4.948	2.8473365	-118.34635	-660.63727	52.355751	-8.6583405	8.6583405	-0.02135	51.745827	5.5357251	-0.037392944	33.726643	0.001786914	-0.59892935	0.21756294	3.9028599	0.40808207	8.361249	33.764034	2.4295559	-117.92511	-658.33966	55.06868	-9.0448399	9.0448399	-0.34162	0.18696964	4010.8875	3.4293654	2.0999444	-111.80798	-650.77661	58.480579	-8.8584099	8.8584099	-0.36283001	473.34351	177.93098	295.41254	465.96832	7.3751869	150.17375	248.73735	117.48154	98.563591	0.37590244	0.62409753	0.98441893	0.015581046	0.31726167	0.52549016	279.27148	1.3252547	0.15633234	2.6587083	1.5963323	1.0512236	257.34375
0	O=C(O)c1cc(O)c(OC)c(OC)c1	195	7	0.42857143	0.75	4	2.5743871	7.336009	291	21	6	24	36.680855	1.5283689	10	7	0.29166666	6	24	1	7	0.29166666	17	0	7.7738724	5.6547008	3.7807832	1.9047005	0	198.174	14	0	9	0	0	0	0	5	0	0	14	10.715178	6.3009648	6.5957541	2.6329932	0	0.59167278	4.8073549	66	2.6517203	1.6647836	-1.6647836	0.17503761	0.2145585	49.995316	36.331627	25.375559	0	20.648346	14.708499	0	24.509808	0	0	0	0	13.566921	20.542593	0.66225785	0.28500438	0.16583885	0.33774218	0.71499562	0.17190331	136.21231	58.61932	34.109512	69.466354	147.05934	35.356846	1.664	-1.663	1.664	-1.663	0.1748798	0.21467228	0.66225785	0.28500438	0.16583885	0.33774218	0.71499562	0.17190331	136.21231	58.61932	34.109512	69.466354	147.05934	35.356846	0.1748798	0.21467228	12.071428	5.1855955	2.75	9.3661032	3.9374435	2.053688	2.6341789	26.517929	15.72207	4.8276067	3	0	0	3	5	0	0	0	0	105.14239	45.091568	40.700764	1.1076	47.385002	7.7454643	0	25.385227	27.047791	70.767738	0	35.286369	0	15.730285	4.8170099	23.862217	47.385002	25.385227	18.915859	0	35.286369	7.7454643	70.767738	75.989998	0.81990528	205.67867	241.70352	1.0087399	3.5193474	-125.39122	-634.00952	-175.1042	-9.3782902	9.3782902	-0.61811	60.02573	13.505015	4.1229811	33.461388	0.072862774	-9.4065475	0.99496096	2.0827172	0.66697705	9.9087868	29.338406	3.1481147	-125.89317	-629.55206	-185.90755	-9.3681498	9.3681498	-0.72356999	0.54312319	1485.6345	2.7379951	3.5134966	-116.58069	-621.33081	-177.74426	-9.4372597	9.4372597	-0.59079999	382.87411	277.59448	105.27962	233.41621	149.45789	461.91724	175.08002	172.31487	286.83722	0.7250281	0.2749719	0.60964221	0.39035779	1.2064468	0.45727828	208.21814	1.1319175	0.077903427	2.1888888	2.0608311	0.61094481	175.07812
0	O=C(N)c1[nH0]c2ccccc2[nH0]c1	195	7	0.42857143	0.75	4	2.5712812	7.0909653	238	18	10	20	33.502865	1.6751432	7	2	0.095238097	11	21	1	2	0.095238097	9	0	6.766777	4.8867512	3.7878439	2.3660254	0	173.175	13	0	9	0	0	0	3	1	0	0	14	9.2591486	5.8449349	6.2708569	3.3914115	0	0.64772749	4.8073549	66	1.9373349	1.3083199	-1.3083199	0.20586869	0.27864999	0	51.471947	6.6995511	17.238026	0	12.949531	0	24.509808	24.509808	0	0	5.6825762	19.249496	6.6511192	0.73643327	0.47704735	0.18692498	0.2635667	0.52295268	0.076641738	124.42914	80.602806	31.583193	44.532722	88.359055	12.949531	1.308	-1.309	1.308	-1.309	0.2056575	0.27883881	0.73643327	0.47704735	0.18692498	0.2635667	0.52295268	0.076641738	124.42914	80.602806	31.583193	44.532722	88.359055	12.949531	0.2056575	0.27883881	9.5510206	4.0221605	2.0833333	6.1510568	2.4831579	1.2402346	1.1749265	24.60955	10.590449	4.8665023	3	0	0	1	5	24.932074	0	0	17.742489	83.533485	33.048183	0	0.72869998	32.897186	38.829842	0	0	26.618963	0	0	92.075371	0	0	4.8055902	23.862217	33.57106	0	2.7567475	37.185463	87.787094	5.2587838	0	68.870003	0.7765159	168.96187	223.01538	0.18652999	3.2912242	-94.911911	-470.27539	34.714352	-9.7394896	9.7394896	-1.08526	42.65995	7.3915825	2.7343366	30.578678	0.000184892	-4.5678229	1.3343737	2.5194802	0.8644284	0.83565015	27.844341	3.1355655	-95.064697	-470.53146	22.11302	-9.5803299	9.5803299	-1.16053	0.46072772	1219.0005	2.6531348	3.1996057	-84.715508	-454.86572	22.2939	-9.7476902	9.7476902	-1.22821	359.25497	214.90422	144.35075	269.48749	89.767494	281.09473	188.95514	70.553467	92.13958	0.59819412	0.40180585	0.75012875	0.24987125	0.78243792	0.52596384	185.21783	1.0552413	0.0000326	2.8084044	1.3438579	0.016042203	164.10938
0	[Cl-].[N+]c1ccccc1C=Cc1ccccc1	195	9	1	0	0	2.9578743	7.4788661	404	18	12	30	40.60078	1.3533593	14	3	0.1	12	30	1	4	0.13333334	17	0	9.6918535	7.850853	5.0022707	4.6487174	0	231.726	16	0	14	1	0	0	1	0	0	0	16	10.510225	9.5102253	7.3601732	6.7828231	0	0.54356444	5	72	0.0000000596	1.9148204	-1.9148204	0.18320625	0.52224219	2.2085397	46.919247	6.6995511	0	0	0	25.857038	38.973251	98.03923	0	0	0	0	42.27412	0.73893207	0.68699825	0.16198781	0.26106796	0.31300175	0.09908013	192.83981	179.28661	42.27412	68.131157	81.68438	25.857038	1.9170001	-1.915	1.9170001	-1.915	0.18309858	0.52219319	0.73893207	0.64003938	0.16198781	0.26106796	0.35996065	0.09908013	192.83981	167.03169	42.27412	68.131157	93.939278	25.857038	0.18309858	0.52219319	14.0625	7.3499999	4.4236112	10.630298	5.4429507	3.2254326	3.6162617	37.2551	13.984898	7.1784773	0	1	1	0	13	0	41.168686	17.742489	17.742489	178.31052	6.6995511	0	-0.2656	85.398682	0	0	0	6.37115	0	0	158.78867	35.286369	2.7567475	6.4360099	52.501492	0	32.897186	6.37115	2.7567475	158.78867	35.286369	0	27.639999	0.7017861	260.97098	330.19461	4.7649999	3.08512	-111.25391	-634.04852	35.234341	-8.9192495	8.9192495	-0.14359	49.748383	2.087801	3.2300429	36.802494	0.015509817	-133.57317	0.34672478	2.7909279	0.38244528	7.7049236	33.572453	1.9660491	-110.52985	-620.55756	46.7668	-8.8471498	8.8471498	-0.11465	17.954071	12963.393	7.4794893	4.0874848	-102.03889	-633.15808	34.795269	-9.2635603	9.2635603	-0.2341	567.38934	269.284	283.26538	379.43069	187.95866	516.21741	542.45319	13.981378	26.235769	0.47460178	0.49924338	0.66873074	0.33126926	0.90981162	0.95605105	285.78458	1.0563009	0.05409015	3.7091253	3.1773677	0.86264199	219.375
0	[I-].[nH0+]1(C)c(C)ccc2ccccc12	195	6	1	0	0	2.2885394	6.885026	178	18	10	25	35.023106	1.4009243	12	2	0.079999998	11	25	0	2	0.079999998	14	0	9.9467783	6.9641018	4.1324611	3.2380338	0	285.12799	13	0	11	0	0	1	1	0	0	0	13	8.552042	7.9746914	5.7876935	4.5436769	0	0.6193822	4.7004399	62	0.0000000393	1.4044745	-1.4044745	0.15297835	0.71201009	58.262184	38.388474	23.238689	6.6995511	6.6995511	0	0	24.509808	24.509808	0	0	0	0	58.088055	0.73049647	0.4455466	0.24163474	0.26950353	0.55445343	0.0278688	175.60852	107.10767	58.088055	64.787605	133.28845	6.6995511	1.405	-1.404	1.405	-1.404	0.15302491	0.71225071	0.73049647	0.4455466	0.24163474	0.26950353	0.55445343	0.0278688	175.60852	107.10767	58.088055	64.787605	133.28845	6.6995511	0.15302491	0.71225071	11.076923	4.4814816	2.0833333	10.335423	4.1555953	1.9217147	3.3038335	33.811516	15.098484	6.760756	0	1	1	0	9	0	58.088055	0	0	160.36742	13.399102	0	-0.66408002	71.770172	0	0	0	2.7567475	0	0	110.57621	0	66.223206	5.0142002	71.770172	0	0	2.7567475	4.7171016	105.85911	0	66.223206	3.8800001	0.99071622	240.39612	287.79987	4.7789998	2.0885243	-92.222481	-514.54999	67.550278	-8.0479097	8.0479097	-0.22381	38.248013	2.7053742	-4.0486927	29.524874	0.000705842	-43.511463	0.65281004	4.8287249	2.5045366	0.53552371	33.573566	1.7056345	-92.073891	-512.31378	66.864899	-8.2729502	8.2729502	-0.32549	4.2220178	2075.8547	2.6982274	11.845003	-84.076569	-490.59924	48.768742	-5.65204	5.65204	-2.3575799	420.57968	258.68677	161.89291	315.71405	104.86563	363.4549	227.29765	96.793831	136.15723	0.61507195	0.38492808	0.75066406	0.24933594	0.86417609	0.54043901	252.46637	1.3072706	0.14090176	2.3369226	1.6349349	0.87720788	218.10938
0	O=C(O[nH0]1c2ccc(OC(=O)C)cc2c(OC(=O)C)c1c1ccccc1)C	195	11	0.45454547	0.83333331	6	3.2175851	9.2684565	1701	42	15	44	68.779785	1.563177	17	10	0.2173913	16	46	3	10	0.2173913	27	0	15.015506	12.118802	8.1614981	5.8987174	1	367.35699	27	0	20	0	0	0	1	6	0	0	29	19.551678	13.853006	12.863081	8.0148735	0	0.40063059	5.8579812	140	1.8533802	2.1159327	-2.1159327	0.13323578	0.13134037	99.048584	49.281158	15.158071	0	0	44.125496	0	36.764713	61.274521	0	5.9023595	0	45.708275	0	0.74855018	0.4188785	0.12794007	0.25144985	0.5811215	0.12350979	267.42941	149.64987	45.708275	89.833771	207.61331	44.125496	2.115	-2.115	2.115	-2.115	0.13333334	0.13144208	0.74855018	0.4188785	0.12794007	0.25144985	0.5811215	0.12350979	267.42941	149.64987	45.708275	89.833771	207.61331	44.125496	0.13333334	0.13144208	21.702734	9.6668653	5.3314347	15.310914	6.7206259	3.6662719	3.8110712	52.447479	27.86652	9.853755	3	0	0	0	13	40.700764	0	0	0	219.11038	85.351509	0	3.1340001	33.21854	27.749817	71.586647	0	0	0	0	151.8049	0	110.4649	9.7252998	71.586647	37.731964	0	10.486856	10.659424	141.14548	23.236393	99.978043	83.830002	0.77867341	357.26318	471.77289	3.763	8.2265635	-213.35039	-1563.8049	-90.320061	-8.6173	8.6173	-0.59784001	65.988457	13.657176	-3.7071323	36.790958	0.15150161	-2.0962982	-0.10167962	3.9732904	0.24609131	11.517211	40.498093	7.7454853	-213.99382	-1551.3561	-129.56827	-8.7108498	8.7108498	-0.61592001	1.0290115	5485.5864	3.8642693	8.1038551	-197.43988	-1536.8872	-128.19743	-8.5810204	8.5810204	-0.59925002	619.10413	413.56601	205.53812	490.83737	128.26677	874.69214	434.71313	208.02789	439.979	0.66800719	0.33199281	0.79281873	0.20718125	1.4128352	0.70216477	385.23145	1.0884652	0.11764646	3.3754239	2.3833578	1.1577579	337.5
0	BrCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	195	10	0.5	1	5	3.1393309	8.2021179	746	26	6	29	58.078358	2.002702	10	7	0.24137931	6	29	3	7	0.24137931	20	0	11.253001	5.8533711	6.355969	2.9820509	1	332.10999	19	1	10	0	0	0	3	5	0	0	19	14.413849	6.5520415	8.9515963	3.7828231	0	0.48546076	5.2479277	88	2.5611582	1.7704411	-1.7704411	0.15719876	0.19879414	72.039429	35.31567	0	8.6190128	0	26.348633	0	8.701313	43.624847	0	0	0	81.429016	0.13689101	0.60930938	0.48473892	0.29529881	0.39069062	0.51526111	0.095391817	168.30028	133.89207	81.56591	107.91454	142.32274	26.348633	1.768	-1.77	1.768	-1.77	0.15723982	0.19887006	0.60930938	0.48473892	0.29529881	0.39069062	0.51526111	0.095391817	168.30028	133.89207	81.56591	107.91454	142.32274	26.348633	0.15723982	0.19887006	17.052631	8.3232002	5.4791913	14.458475	6.9880767	4.5651431	5.3177333	34.62793	16.35207	6.8114438	1	0	0	1	10	13.566921	0	0	5.6825762	153.2751	94.210732	0	2.0178001	18.01075	19.430016	0	139.04753	27.047791	0	0	52.929554	18.868406	51.46759	7.0495	38.033447	0	119.88077	3.185575	5.513495	71.797958	42.436298	45.954094	120.74	1.0351129	276.21481	320.84424	2.388	4.3226457	-172.93159	-943.25183	-6.3062	-10.8052	10.8052	-2.11834	34.388157	7.8367882	-11.911507	24.229139	0.029464833	-12.657852	2.029671	2.766773	0.46825525	-2.5036793	36.140648	3.6953404	-173.13315	-933.74023	16.32723	-11.07714	11.07714	-2.13341	0.9801231	6595.4419	4.4563675	4.4284945	-157.92957	-919.59094	-30.85025	-10.43874	10.43874	-2.15418	499.71487	223.40936	276.30551	295.42245	204.2924	394.98776	489.06076	52.896149	94.073006	0.44707367	0.5529263	0.59118205	0.40881795	0.79042625	0.9786796	285.14377	1.3619787	0.036606032	3.4177172	1.6112816	0.6539017	243.84375
0	[Br-].O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCC[nH0+]1ccccc1	195	13	1	0	0	3.5687275	8.848238	1555	33	12	40	76.060768	1.9015192	15	8	0.2	12	40	3	8	0.2	25	0	14.586966	8.7401228	7.1331978	4.3153839	0	411.21201	25	1	15	0	0	0	4	5	0	0	25	17.526733	10.087576	11.469234	5.7828231	0	0.40217918	5.643856	116	0.000000146	2.907022	-2.907022	0.095737539	0.34399465	87.9748	48.111828	17.061544	55.303169	0	26.348633	0	0	12.254904	0	0	0	81.429016	55.554581	0.57469827	0.388603	0.35669237	0.42530173	0.61139703	0.068609357	220.70624	149.23849	136.9836	163.33223	234.79997	26.348633	2.904	-2.9070001	2.904	-2.9070001	0.095730029	0.34399724	0.57469827	0.388603	0.35669237	0.42530173	0.61139703	0.068609357	220.70624	149.23849	136.9836	163.33223	234.79997	26.348633	0.095730029	0.34399724	23.040001	11.658402	7.6370807	18.292788	9.1613865	5.9551086	6.7034922	47.861897	22.508104	9.4913778	1	1	1	1	14	13.566921	55.41769	0	5.6825762	202.1221	94.210732	0	-1.119	78.865677	19.430016	0	120.30959	27.047791	0	0	140.28783	18.868406	23.953074	8.3542995	98.888374	0	119.88077	3.185575	5.513495	177.59581	23.698362	0	124.62	0.93024391	384.03848	442.04749	4.0320001	2.009635	-212.59999	-1354.582	38.651669	-8.3438797	8.3438797	-2.14447	48.930912	8.7242117	-16.966402	35.974075	0.033304196	-59.043804	2.5956404	4.2306514	0.63746947	-2.6269698	52.940475	2.3922536	-212.85641	-1338.5359	57.98637	-8.7063999	8.7063999	-2.1459899	2.9704576	11690.627	5.3319492	0.82264757	-193.96855	-1323.8234	-1.20978	-8.5847902	8.5847902	-2.2428601	640.53107	343.47968	297.05139	335.84	304.69107	997.46503	863.52838	46.428303	133.93665	0.53624207	0.46375796	0.52431494	0.47568509	1.5572469	1.3481444	391.92505	1.2675225	0.055742037	4.3145714	1.7219517	1.0186596	324.42188
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1O)c1ccc([N+](=O)[O-])cc1	195.2	13	0.46153846	0.85714287	7	3.4475045	8.851305	1398	38	17	35	66.503273	1.9000934	11	4	0.10526316	17	38	1	4	0.10526316	20	0	12.973462	8.1961527	7.9259429	4.1873927	0	341.35098	24	0	15	0	0	0	5	3	0	1	27	16.681435	9.6983061	11.63103	5.9494896	0	0.44886449	5.7548876	132	1.3524688	1.9164691	-1.9164691	0.14149113	0.18757461	28.926888	50.875027	13.741035	11.190562	23.490797	6.6995511	0	36.764713	56.52533	18.842079	0	3.8753545	33.931049	7.7675405	0.74109179	0.53892666	0.15573917	0.25890821	0.46107337	0.10316904	216.86563	157.70607	45.573944	75.76429	134.92386	30.190348	1.9170001	-1.916	1.9170001	-1.916	0.14136672	0.18736953	0.74109179	0.53892666	0.15573917	0.25890821	0.46107337	0.10316904	216.86563	157.70607	45.573944	75.76429	134.92386	30.190348	0.14136672	0.18736953	17.415638	7.3188691	3.4855967	12.99286	5.3852453	2.5392661	2.9154055	44.540722	18.201277	8.7803411	3	0	0	2	13	18.842079	0	0	9.4210396	163.3493	73.446304	13.566921	2.7744	25.385227	60.076431	0	50.935009	3.185575	0.69307917	0	146.65897	2.3471277	40.219715	8.82899	7.0856161	60.487812	51.628086	10.776131	26.158472	141.14548	0	32.21954	108.79	0.86283404	292.62991	395.61606	3.2349999	8.7234373	-184.4982	-1214.375	142.12813	-8.8410196	8.8410196	-1.46631	65.441154	11.972603	-0.32140535	40.857506	0.071931876	-5.9030118	-0.49718484	6.1000419	0.58046257	6.9362583	41.178913	8.1207657	-186.37424	-1211.8121	95.942383	-9.4759598	9.4759598	-1.62243	1.1024193	5681.0122	4.0795503	8.3267565	-165.58249	-1180.2169	103.96443	-9.26859	9.26859	-1.6161799	544.81592	264.17328	280.64264	403.51389	141.30205	506.42017	537.7113	16.469381	31.291161	0.48488536	0.51511461	0.74064261	0.25935739	0.92952526	0.98695964	319.17764	1.1881473	0.13278012	3.6029961	1.6605358	1.3128959	287.29688
0	O=C(NCCN)CC[nH0]1c[nH0]c2c1[nH0]c[nH0]c2N	195.5	11	0.45454547	0.83333331	6	3.2317944	8.0043316	677	24	9	33	54.990883	1.6663903	15	8	0.23529412	10	34	1	8	0.23529412	23	0	9.8349304	5.9831276	5.6016049	1.8535534	0	249.278	18	0	10	0	0	0	7	1	0	0	19	12.957819	6.5520415	8.7195454	2.0749149	0	0.52150291	5.2479277	88	1.7404776	2.2246118	-2.2246118	0.10010952	0.15943946	82.401375	21.236927	82.133865	19.809576	12.949531	0	0	0	0	0	0	17.047728	20.21804	6.7880106	0.78291488	0.16776957	0.16776957	0.21708512	0.83223045	0.049315568	205.58174	44.05378	44.05378	57.003311	218.53128	12.949531	2.2249999	-2.224	2.2249999	-2.224	0.10022472	0.1596223	0.78291488	0.16776957	0.16776957	0.21708512	0.83223045	0.049315568	205.58174	44.05378	44.05378	57.003311	218.53128	12.949531	0.10022472	0.1596223	14.409972	6.9632001	3.75	10.71246	5.0781717	2.6961558	3.0222063	36.103893	22.636105	6.5221429	5	0	0	3	6	30.614649	0	0	23.425066	126.28805	42.030209	17.742489	-0.86009997	83.805122	57.514465	23.862217	36.879158	0	0	0	37.430504	18.868406	20.767498	6.6621499	23.862217	52.25568	18.01075	0	39.084553	103.77623	42.137939	0	124.74	0.78497612	262.58505	317.56125	-2.06494	2.4492776	-141.14333	-838.4115	48.125408	-8.7789803	8.7789803	-0.15323	21.146988	7.3658185	-1.030023	20.353386	0.012996715	-3.5835068	0.15652385	1.8025683	1.2620891	-8.5443068	21.38341	1.1593369	-141.51846	-833.76099	30.291361	-9.1650696	9.1650696	-0.45423999	0.29743609	4054.8635	4.0331664	1.9283314	-123.38287	-810.93787	14.9951	-8.8451796	8.8451796	-0.46371999	488.79547	396.02222	92.773254	387.77704	101.01843	881.14941	206.32771	303.24896	674.82172	0.81020027	0.18979974	0.79333192	0.20666811	1.8026956	0.42211461	278.16113	1.0782503	0.033741698	4.1354113	1.2530022	0.75963008	231.1875
0	O=C1C(=C2OC(C2=O)C2C(=O)C3(C)CCC2C3(C)C)C2CCC1(C)C2(C)C	195.5	10	0.5	1	5	3.2350624	9.2204704	1692	59	0	57	73.226089	1.2846682	30	7	0.1147541	0	61	4	8	0.13114753	57	0	17.270821	15.637828	10.435844	9.383646	0	370.48898	27	0	23	0	0	0	0	4	0	0	31	19.731686	16.02458	12.393517	9.8449707	0	0.41972107	5.9541965	174	1.3733459	1.7759057	-1.7759057	0.12151274	0.18518758	125.90473	4.2653861	21.821968	8.458519	8.458519	0	0	34.805252	112.48607	0	0	0	40.700764	2.503756	0.85625398	0.5300312	0.12021124	0.14374603	0.46996883	0.023534788	307.74191	190.49583	43.204517	51.663036	168.90913	8.458519	1.781	-1.777	1.781	-1.777	0.12128018	0.1851435	0.85625398	0.5300312	0.12021124	0.14374603	0.46996883	0.023534788	307.74191	190.49583	43.204517	51.663036	168.90913	8.458519	0.12128018	0.1851435	18.992716	5.1817603	1.8488889	16.59099	4.5018191	1.5997745	2.7662828	63.691792	37.586208	10.075089	3	0	0	0	19	40.700764	0	0	0	256.97736	36.337833	0	3.875	0	17.062834	89.055183	0	13.232388	8.4290028	0	0	75.473625	199.95609	9.9633999	82.58654	0	13.232388	14.897653	0	75.473625	17.062834	199.95609	60.439999	0.71997917	359.40497	514.58289	2.9230001	3.6685236	-200.79614	-1737.674	72.009377	-8.6285896	8.6285896	-0.37331	541.25781	363.02505	1.8129238	98.364792	0.29844785	-5.4751959	-10.601211	72.16124	0.22176123	19.344532	96.284859	5.2216864	-201.29979	-1690.7726	152.9021	-9.0766001	9.0766001	-1.17317	0.90471339	5585.875	3.8829157	3.4943357	-188.86465	-1707.9091	24.73175	-8.4652996	8.4652996	-0.51178998	605.37268	408.48282	196.88986	524.97198	80.400703	727.50793	349.87329	211.59296	377.63461	0.67476255	0.32523745	0.8671881	0.13281192	1.2017521	0.57794696	396.72906	0.98895961	0.12282004	3.9648392	1.5077902	1.3895053	374.625
0	O=C(OC(C)C)C1=C(NC(C)=C(C(=O)OC(C)C)C1c1cccc(OC)c1O)C	195.5	10	0.5	1	5	3.1571403	9.4949446	1982	50	6	58	85.264175	1.470072	29	16	0.27118644	6	59	4	16	0.27118644	49	0	17.952557	14.964102	9.5433235	6.9194436	0	403.47498	29	0	22	0	0	0	1	6	0	0	30	21.877951	16.049524	13.577494	8.2805986	0	0.37091795	5.9068904	146	2.4401193	2.4613001	-2.4613001	0.1186927	0.14505267	123.85617	43.932945	25.536053	0	10.324173	29.416998	0	126.94951	24.509808	0	0	0	27.270733	15.278809	0.80731565	0.45427328	0.099630095	0.19268437	0.54572672	0.093054272	344.78448	194.00887	42.549541	82.29071	233.06635	39.741173	2.4579999	-2.4590001	2.4579999	-2.4590001	0.11879577	0.14518097	0.80731565	0.45427328	0.099630095	0.19268437	0.54572672	0.093054272	344.78448	194.00887	42.549541	82.29071	233.06635	39.741173	0.11879577	0.14518097	25.262222	11.039481	6.0357141	20.51199	8.8930559	4.83391	6.2901478	63.968998	40.027004	10.976765	3	0	0	2	16	27.133842	0	0	5.6825762	285.2858	67.244408	13.566921	3.5388	54.395866	15.490929	82.661507	0	3.185575	47.268513	4.4107962	52.929554	0	210.44295	10.83915	69.724205	36.385113	18.01075	42.90517	0	52.929554	15.490929	235.33995	94.089996	0.72936267	427.0752	553.18848	3.8080001	3.2644751	-231.80713	-1991.4568	-212.59822	-8.3975401	8.3975401	-0.26153001	77.758125	22.186594	-0.89666182	52.11301	0.032047652	-1.6103202	0.97948325	6.0920978	0.67426455	-3.6451139	53.009674	2.7294333	-232.59657	-1959.0408	-202.94359	-8.6545095	8.6545095	-0.22197001	0.88030094	5419.1245	3.6648505	3.5517709	-215.8757	-1962.0927	-214.33727	-8.5503902	8.5503902	-0.35144001	667.25177	476.23828	191.01346	601.2937	65.958046	1170.5938	469.70209	285.22482	700.8916	0.71373105	0.28626895	0.90114969	0.09885031	1.7543509	0.70393538	447.12955	0.99935752	0.5479089	2.857342	2.4112728	2.1150293	403.73438
0	OCC1OC(=CC(O)C1O)C(OC)=N	195.5	7	0.42857143	0.75	4	2.6075387	7.3298602	295	21	0	27	44.666607	1.6543187	13	7	0.25925925	0	27	2	8	0.2962963	25	0	7.6746454	5.0165076	4.081748	1.9469234	0	203.194	14	0	8	0	0	0	1	5	0	0	14	10.715178	5.3009648	6.5957541	2.2247448	0	0.59167278	4.8073549	66	2.5897112	2.1209464	-2.1209464	0.099164225	0.18498833	24.997658	53.339767	23.173306	21.568544	30.972517	0	0	12.254904	0	0	0	0	12.196804	28.310133	0.65437746	0.2551178	0.19586203	0.34562254	0.74488217	0.14976053	135.33418	52.761841	40.506939	71.479454	154.05179	30.972517	2.1210001	-2.1210001	2.1210001	-2.1210001	0.099009901	0.18481848	0.65437746	0.2551178	0.19586203	0.34562254	0.74488217	0.14976053	135.33418	52.761841	40.506939	71.479454	154.05179	30.972517	0.099009901	0.18481848	12.071428	5.1855955	2.75	10.611675	4.5098825	2.3720839	3.4183865	27.858309	18.043692	4.7125759	4	0	0	4	6	0	0	0	0	98.900955	26.415564	58.443253	-1.3931299	76.155678	4.8146005	41.405724	20.926258	0	40.627296	0	49.315151	0	0	4.6791101	21.999775	76.155678	31.671967	24.649376	0	17.643185	25.74086	35.383869	103	0.83188516	206.81363	244.25726	-1.2589999	2.9839761	-130.61885	-698.3501	-186.71729	-9.79146	9.79146	-0.059450001	40.598839	7.8818359	4.097712	25.232889	0.011768393	-8.9386625	0.59867513	1.3624316	1.1811367	5.5112381	21.135178	2.2254343	-131.1933	-692.63336	-189.87633	-9.7673903	9.7673903	0.03568	1.0382611	1492.9742	2.710633	3.0270557	-120.4669	-684.30646	-171.90715	-9.8626499	9.8626499	-0.25777999	400.5188	306.31287	94.205948	250.68309	149.83572	649.68958	199.81082	212.10692	449.87878	0.76479018	0.23520979	0.62589592	0.37410408	1.62212	0.49887997	216.87177	1.1522608	0.12831706	2.410403	1.761436	0.86343938	176.34375
0	Clc1cccc(Cl)c1C(O)C1C(=O)N(N=C1C(F)(F)F)c1ccccc1	195.5	11	0.45454547	0.83333331	6	3.1759512	9.1529245	1512	45	12	37	74.454269	2.0122776	11	5	0.12820514	12	39	2	5	0.12820514	25	0	14.425072	9.2735023	8.1380424	5.1040592	1	403.18698	26	0	17	2	3	0	2	2	0	0	28	19.060114	10.775657	12.214232	6.9216685	0	0.41210872	5.8073549	140	1.838514	2.0769877	-2.0769877	0.20841819	0.18581977	15.513418	49.992954	0	6.6995511	10.324173	12.949531	9.0455017	49.019615	108.18351	0	45.146946	0	13.566921	7.7675405	0.83652622	0.6815294	0.065002538	0.16347376	0.3184706	0.098471217	274.556	223.68454	21.334461	53.653667	104.52513	32.319206	2.0780001	-2.0780001	2.0780001	-2.0780001	0.20837344	0.18575554	0.83652622	0.6815294	0.065002538	0.16347376	0.3184706	0.098471217	274.556	223.68454	21.334461	53.653667	104.52513	32.319206	0.20837344	0.18575554	20.727041	8.1632652	4.2244897	17.421955	6.8112273	3.5062873	4.5640345	47.089722	19.412277	9.2617922	3	0	0	1	19	22.987961	0	0	0	252.31834	26.348633	13.566921	4.7561998	28.387018	15.775047	23.862217	0	7.5963712	16.663008	0	148.14668	6.4686494	125.93437	9.3120804	23.862217	86.928574	15.172104	9.6542244	9.7579603	141.14548	8.0155315	78.297287	52.900002	0.93835115	328.20966	429.67603	4.5187602	3.0150173	-242.12523	-1597.0477	-121.65414	-9.1238604	9.1238604	-0.71332002	69.500496	13.776893	-1.5495386	42.262497	0.009727641	-4.9973669	0.41598913	5.3081713	1.1471314	7.7272177	43.812035	4.4608474	-239.95488	-1578.2969	-135.96909	-9.1916504	9.1916504	-0.92904001	0.42345554	5270.4497	3.6155186	2.4068067	-218.92876	-1554.8241	-145.16055	-9.2505798	9.2505798	-1.04931	550.67645	204.3131	346.36337	505.57449	45.101997	424.56262	719.7431	142.05028	295.18048	0.37102202	0.62897795	0.91809708	0.081902891	0.77098376	1.3070163	341.26715	1.2776772	0.094572008	3.157799	2.1896265	0.97110409	315.5625
0	S1C(=NC(=O)c2ccccc2)N(N=C1C(=O)C)c1cccc([N+](=O)[O-])c1	195.5	12	0.5	1	6	3.3698754	9.1312065	1679	39	12	38	70.914825	1.8661797	12	6	0.15000001	12	40	5	7	0.175	23	0	14.342745	9.6961527	8.2718334	4.7320509	0	368.37299	26	0	17	0	0	0	4	4	0	1	28	18.681435	11.405413	12.452397	6.6935067	0	0.41210872	5.8073549	134	1.6482298	2.0118389	-2.0118389	0.1390232	0.14419952	58.262184	49.116058	0	30.300756	0	19.649082	0	56.52533	49.019615	0	15.103616	0	61.064888	0	0.76193488	0.53596222	0.18011035	0.23806515	0.46403778	0.057954796	258.32755	181.71346	61.064888	80.713974	157.32808	19.649082	2.016	-2.01	2.016	-2.01	0.1388889	0.1442786	0.76193488	0.53596222	0.18011035	0.23806515	0.46403778	0.057954796	258.32755	181.71346	61.064888	80.713974	157.32808	19.649082	0.1388889	0.1442786	20.727041	9.4674559	5.2992001	14.35218	6.4507627	3.5691509	3.5608656	48.429516	21.870483	9.6221828	4	0	0	0	13	42.237457	0	0	0	197.6821	90.580437	0	3.0188999	3.0017917	19.846996	23.862217	50.935009	27.047791	33.448536	0	158.78867	0	71.059052	9.94909	54.810047	33.448536	53.936798	3.185575	5.513495	158.78867	12.76138	65.545555	107.92	0.84347826	339.04153	436.73087	4.9070001	4.4936614	-201.13901	-1358.828	89.90052	-9.3301201	9.3301201	-1.20261	81.326775	22.9603	-4.3986135	46.964386	0.14480013	-2.7251983	-0.56112176	5.7763371	0.672584	6.0420704	51.362999	4.951066	-203.05811	-1358.3209	55.184929	-9.7109003	9.7109003	-1.1648901	1.0818073	6184.6377	4.097446	5.1977186	-182.24782	-1322.6697	51.189919	-9.3702202	9.3702202	-1.51647	597.13556	313.50653	283.629	433.46149	163.67404	632.02917	570.0943	29.877535	61.934883	0.52501738	0.47498262	0.72590137	0.27409866	1.0584351	0.95471507	354.54428	1.1783812	0.090439901	3.5412078	2.496001	1.0649555	312.60938
0	Clc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(c1ccccc1)C(=NNc1ccccc1)c1ccccc1	195.5	13	0.46153846	0.85714287	7	3.4054632	10.038213	3372	57	24	54	91.841873	1.7007754	19	8	0.14035088	24	57	3	9	0.15789473	30	0	19.000832	14.392304	10.944448	8.5027771	0	486.91498	35	0	26	1	0	0	4	4	0	0	38	24.785881	17.216969	16.952398	12.082483	0	0.33549348	6.2479277	180	1.6247041	2.4082158	-2.4082158	0.12278603	0.10726601	13.173477	99.522087	4.5197463	8.6190128	0	13.399102	0	41.181789	188.89569	0	13.296394	0	67.862099	0	0.81960773	0.69091481	0.15064752	0.18039227	0.30908519	0.029744755	369.20819	311.23599	67.862099	81.2612	139.23343	13.399102	2.4089999	-2.408	2.4089999	-2.408	0.12287256	0.10714286	0.81960773	0.69091481	0.15064752	0.18039227	0.30908519	0.029744755	369.20819	311.23599	67.862099	81.2612	139.23343	13.399102	0.12287256	0.10714286	28.01939	13.693048	7.3127494	20.009562	9.6744537	5.1266189	5.5309019	68.217064	24.362932	13.341143	1	0	0	1	25	9.4210396	0	0	9.4210396	319.73633	94.660301	0	6.8309999	0	34.816208	0	101.87002	9.5567245	16.663008	4.4107962	303.43475	0	47.418888	13.64295	14.171232	16.663008	101.87002	13.967521	29.659079	299.93414	2.7567475	39.148643	116.03	0.79647571	450.46939	611.33691	7.7839999	7.144206	-262.94257	-2235.3123	164.67989	-8.6956501	8.6956501	-1.53174	121.0892	16.818237	-8.2290707	65.654533	0.15168609	-8.2971859	1.9431286	8.4393358	2.7742834	28.08227	73.883606	7.3078279	-262.48447	-2215.6379	200.12521	-8.8586502	8.8586502	-1.76763	1.3222964	8639.5869	4.212306	7.6715336	-238.68738	-2188.7349	150.5864	-8.4664602	8.4664602	-1.55379	727.58734	321.23279	406.35455	578.2052	149.38214	773.84979	978.50177	85.121765	204.65198	0.44150409	0.55849594	0.7946884	0.20531163	1.0635834	1.3448582	479.46777	1.1315382	0.18513751	3.1905158	2.7910781	1.3728026	430.3125
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)c1ccccc1OC	195.5	13	0.46153846	0.85714287	7	3.4897432	8.9716835	1565	40	17	38	70.951004	1.8671316	13	5	0.12195122	17	41	1	5	0.12195122	23	0	13.934497	9.1961527	8.3147087	4.1873927	0	355.37799	25	0	16	0	0	0	5	3	0	1	28	17.38854	10.698306	12.169035	5.9494896	0	0.43513325	5.8073549	136	1.3552729	1.9265232	-1.9265232	0.14074235	0.180224	49.507465	65.879723	13.741035	11.190562	13.166624	6.6995511	0	51.228157	44.270424	18.842079	0	3.8753545	33.931049	2.503756	0.80886436	0.49121106	0.1280355	0.19113563	0.50878894	0.063100122	254.65945	154.65082	40.310158	60.176334	160.18497	19.866175	1.928	-1.927	1.928	-1.927	0.14056017	0.18007265	0.80886436	0.49121106	0.1280355	0.19113563	0.50878894	0.063100122	254.65945	154.65082	40.310158	60.176334	160.18497	19.866175	0.14056017	0.18007265	18.367348	7.9349999	3.7040815	13.877055	5.9198718	2.7373044	3.2860155	47.634308	22.303692	9.3005333	2	0	0	1	14	18.842079	0	0	9.4210396	199.00774	75.950066	0	3.0774	10.999887	60.076431	0	50.935009	3.185575	36.076946	0	146.65897	2.3471277	40.219715	9.3177099	7.0856161	46.102474	51.628086	10.776131	26.158472	141.14548	0	67.603409	97.790001	0.8417601	314.83578	422.18442	3.4990001	4.8514624	-191.22136	-1323.6351	153.60373	-8.8657103	8.8657103	-1.6812201	79.838486	13.613565	1.2387555	42.855862	0.10935605	-6.2654514	-0.31978688	6.1906362	2.3994849	17.388855	41.617107	4.9382086	-193.13274	-1319.8247	104.87221	-9.4494495	9.4494495	-1.78668	1.2198944	5645.7378	3.9857962	5.4454246	-172.03841	-1287.8615	113.84179	-9.2976799	9.2976799	-1.81898	567.92236	301.56586	266.35651	457.25192	110.67044	581.41901	513.26898	35.20937	68.150024	0.53099841	0.46900159	0.80513102	0.19486895	1.023765	0.9037661	343.19385	1.1507889	0.19697219	3.4801974	1.6893262	1.5445656	308.8125
0	Cl.O=C1c2ccccc2[N+]([O-])=C1c1[nH0]cccc1	195.5	8	1	0	0	2.7541864	7.8980927	473	28	12	27	47.746922	1.7684045	9	1	0.035714287	12	28	2	1	0.035714287	14	0	10.054471	7.1188021	5.1817431	3.8660254	0	260.67999	18	0	13	1	0	0	2	2	0	0	19	11.828063	8.5436058	8.287694	5.5580783	0	0.52150291	5.2479277	92	0.000000056	1.72281	-1.72281	0.16490451	0.31878147	29.00082	36.331627	14.672915	0	6.6995511	15.158071	0	36.764713	36.764713	36.07946	0	5.6825762	13.566921	16.965525	0.76554012	0.58874291	0.14621291	0.23445989	0.41125706	0.088246986	189.61424	145.8239	36.215019	58.072643	101.86298	21.857622	1.722	-1.723	1.722	-1.723	0.1649245	0.31863031	0.76554012	0.58874291	0.14621291	0.23445989	0.41125706	0.088246986	189.61424	145.8239	36.215019	58.072643	101.86298	21.857622	0.1649245	0.31863031	14.409972	5.9698215	2.5246549	10.480404	4.2530255	1.7712001	2.4763014	34.865135	14.154863	7.0891967	3	0	0	0	10	36.215019	0	0	0	174.3362	28.557173	0	2.711	0	29.276474	0	26.836138	29.804539	0	0	140.71664	0	55.25824	6.9370899	27.908802	16.78553	26.836138	5.9423227	2.7567475	140.71664	8.4443588	52.501492	58.709999	0.82088429	247.68689	317.55997	2.835	4.450726	-139.31889	-750.3576	57.648418	-8.9836397	8.9836397	-1.65382	59.723839	23.32902	-1.4725046	29.041534	0.078768007	-7.6805401	-0.67186517	4.3896961	2.6691453	3.5566835	30.51404	4.3806543	-138.69997	-747.38196	46.992321	-8.8821497	8.8821497	-1.64616	1.0359167	6572.9624	5.0214219	4.8327556	-125.94802	-729.65271	27.89682	-9.1449099	9.1449099	-1.66111	551.66412	272.5101	279.15399	461.46469	90.199417	469.26239	480.98236	6.6439109	11.719968	0.49397829	0.50602168	0.83649576	0.16350424	0.85063064	0.87187541	271.54224	1.186004	0.010312155	4.3000498	1.5597075	0.43666479	219.79688
0	O=NN1C(C=Cc2ccccc12)=CC(c1ccccc1)c1ccc(N(C)C)cc1	195.5	13	0.46153846	0.85714287	7	3.4511771	9.452076	2204	48	18	52	71.529648	1.3755702	23	7	0.12727273	18	55	3	8	0.14545454	34	0	16.564844	14.814955	9.6172647	7.6694436	0	381.479	29	0	25	0	0	0	3	1	0	0	32	20.216969	17.35516	14.169035	10.898979	0	0.38828552	6	152	1.4477178	1.5305732	-1.5305732	0.049733274	0.18308784	38.765793	96.269005	0	0	0	0	0	112.16898	134.80394	16.965525	0	0	0	0	1	0.6615442	0	0	0.33845577	0	398.97324	263.93845	0	0	135.03479	0	1.527	-1.53	1.527	-1.53	0.049770791	0.18300654	1	0.6615442	0	0	0.33845577	0	398.97324	263.93845	0	0	135.03479	0	0.049770791	0.18300654	22.203125	10.543388	5.2577777	15.496125	7.2560496	3.58112	3.8772638	63.43824	28.74176	11.692206	2	0	0	0	22	31.589249	0	0	0	329.569	20.098654	0	5.9832001	6.1261058	0	0	24.098869	9.5567245	88.253159	4.4107962	264.64777	17.643185	5.513495	12.0887	0	19.702038	30.224974	16.724268	5.513495	264.64777	17.643185	65.794373	35.91	0.68794638	398.97324	554.51849	6.132	3.5742936	-193.14597	-1573.7784	144.80634	-8.10075	8.10075	-0.60860997	110.3101	11.95662	-0.40072927	78.339073	0.029906411	-2.7772048	0.64277595	10.240407	0.34875107	9.1013126	78.739799	3.2477205	-193.41853	-1556.8583	140.32114	-8.25914	8.25914	-0.66832	0.47422504	7390.1562	4.4014068	2.6412091	-177.45251	-1543.5186	137.48772	-8.4083796	8.4083796	-0.78807998	683.54645	393.00677	290.5397	683.34125	0.20521115	600.12134	444.52573	102.46708	155.59561	0.57495254	0.42504746	0.99969977	0.000300215	0.87795252	0.65032262	421.64978	0.97230804	0.12764651	3.8024409	2.6789858	1.3585229	392.34375
0	s1cc([nH0]c1C(=NNc1ccc(F)cc1)C#N)c1ccc(C)cc1	195.5	15	0.46666667	0.875	8	3.6035104	8.842783	1535	33	17	37	61.585407	1.6644704	13	6	0.15384616	17	39	1	7	0.17948718	20	1	13.640503	10.196153	8.0579052	5.1814094	0	336.39398	24	0	18	0	1	0	4	0	0	1	26	16.940947	12.112519	11.652199	7.3264999	0	0.43739632	5.7004399	122	1.4150343	1.541634	-1.541634	0.11755908	0.1665459	19.495708	53.763638	29.320351	35.079182	0	0	0	69.97583	65.459122	0	31.038883	11.908636	5.6825762	0	0.94532204	0.57212108	0.054677971	0.054677971	0.42787889	0	304.13272	184.06505	17.591211	17.591211	137.65887	0	1.5420001	-1.5420001	1.5420001	-1.5420001	0.11738002	0.16666667	0.94532204	0.57212108	0.054677971	0.054677971	0.42787889	0	304.13272	184.06505	17.591211	17.591211	137.65887	0	0.11738002	0.16666667	18.781065	9.087347	5.25	13.157475	6.2591376	3.5720084	3.4314351	48.205311	20.33469	9.5450535	3	0	0	1	16	32.846104	0	0	9.4210396	239.06764	28.774267	0	4.8687038	0	37.430504	0	47.661102	4.115149	16.663008	0	172.02483	0	82.320564	9.5106697	0	79.468002	0	20.716896	35.708317	156.96149	2.7567475	64.603706	61.07	0.77954507	321.72394	431.52603	4.2379999	2.0277402	-172.90512	-1092.734	121.10611	-8.5175896	8.5175896	-1.10405	63.789574	13.035371	0.21746065	42.910969	0.000198097	-2.8107445	0.57825112	3.5835173	0.54490221	3.6812692	42.693508	2.133379	-174.26123	-1093.3232	97.795052	-8.8559704	8.8559704	-1.29373	0.49742877	8059.8521	4.8948503	2.019347	-156.30124	-1060.218	119.30318	-8.8490295	8.8490295	-1.51445	596.8501	313.31998	283.53015	556.77234	40.077747	483.13937	437.20349	29.789822	45.935905	0.52495587	0.47504413	0.93285125	0.06714876	0.80948192	0.73251808	345.56717	1.0423247	0.001564246	5.2472472	1.5451084	0.2075315	322.73438
0	Brc1ccc(cc1)C1C=2C(=O)Oc3ccccc3C=2OC=2NC(=O)C(OCC)C(=O)C=21	196	12	0.5	1	6	3.2639976	9.6732483	2306	61	12	47	77.513977	1.6492336	16	4	0.078431375	12	51	5	4	0.078431375	34	0	17.89406	12.98061	10.484426	7.0492001	0	482.28598	31	1	23	0	0	0	1	6	0	0	35	21.697941	14.869514	14.990402	9.3232632	0	0.37643659	6.129283	174	1.4958984	2.5805798	-2.5805798	0.11555993	0.13935077	36.473583	59.794846	8.458519	26.473473	8.458519	27.65803	0	69.97583	92.644463	0	0	0	45.708275	2.6406472	0.7767154	0.55769736	0.12781043	0.22328457	0.44230261	0.095474139	293.82071	210.96922	48.348923	84.465469	167.31697	36.11655	2.582	-2.5799999	2.582	-2.5799999	0.11541441	0.13953489	0.7767154	0.55769736	0.12781043	0.22328457	0.44230261	0.095474139	293.82071	210.96922	48.348923	84.465469	167.31697	36.11655	0.11541441	0.13953489	22.775511	9.3306217	4.072022	17.841017	7.2458291	3.1421125	4.1700959	60.110687	28.063313	11.470629	4	0	0	1	18	43.204517	0	0	5.6825762	243.31316	70.990631	0	3.2821	29.010639	18.691858	100.05508	20.926258	6.37115	11.185751	4.4107962	149.444	0	84.523537	11.32787	93.586426	10.999887	18.01075	33.679775	8.2985325	141.14548	39.618118	79.280106	90.93	0.89333987	378.28619	539.86841	3.6270001	5.0950656	-244.79793	-1919.8386	-106.52211	-9.40909	9.40909	-1.38328	80.595482	18.718288	-3.3003466	55.17384	0.080266669	-6.2690206	0.77828526	5.1167822	0.75354201	0.72802025	58.474186	5.1724286	-245.11792	-1905.4117	-137.21948	-9.4355297	9.4355297	-1.43305	0.38193688	8728.6289	4.2542272	4.7506599	-227.5455	-1890.1823	-97.91346	-9.4640799	9.4640799	-1.3762701	652.94434	339.41373	313.53061	522.57263	130.3717	876.36627	808.909	25.883114	67.45726	0.51982033	0.4801797	0.80033261	0.19966739	1.3421761	1.2388636	417.21588	1.2426049	0.11251271	3.5926008	2.1858988	1.205063	388.125
0	O=C(OC1CCC2C3CC=C4CC5(OCCO5)CCC4(C)C3CCC21C)C	196	13	0.46153846	0.85714287	7	3.3900046	9.2085238	1719	54	0	61	76.759315	1.2583494	34	5	0.07692308	0	65	2	5	0.07692308	63	0	17.090813	15.457819	11.009925	9.3803759	1	374.521	27	0	23	0	0	0	0	4	0	0	31	18.863596	15.742276	12.863375	9.7624207	0	0.41972107	5.9541965	162	1.3608197	1.8613877	-1.8613877	0.13931139	0.18589477	155.58112	60.39983	0	1.1085443	0	14.708499	0	52.207878	51.958797	0	0	0	13.566921	7.5112681	0.89976919	0.35078385	0.059035461	0.10023079	0.64921618	0.041195333	321.25616	125.24487	21.07819	35.78669	231.79799	14.708499	1.862	-1.864	1.862	-1.864	0.13909775	0.18562232	0.89976919	0.35078385	0.059035461	0.10023079	0.64921618	0.041195333	321.25616	125.24487	21.07819	35.78669	231.79799	14.708499	0.13909775	0.18562232	18.992716	6.5	2.8102834	17.806242	6.0782633	2.6229293	4.0085564	66.358963	43.875038	10.326159	3	0	0	0	22	18.574432	0	0	0	293.01996	17.212255	0	4.6240001	0	7.7454643	63.330528	41.852516	13.232388	3.185575	0	17.643185	150.94725	99.978043	10.1892	56.861881	0	13.232388	9.6542244	0	168.59042	49.59798	99.978043	44.759998	0.70194429	357.04285	533.54803	4.421	2.8549118	-203.66397	-1800.12	-193.44116	-9.2686396	9.2686396	1.18657	97.624634	21.433384	-4.5897555	44.988808	0.06641151	-2.5763805	0.23019677	9.9219084	0.49401146	20.983921	49.578564	2.7235701	-204.31287	-1768.5084	-142.76591	-9.6351004	9.6351004	0.71373999	0.37190467	6720.4834	4.2360606	2.7083156	-191.90904	-1772.3638	-179.93475	-9.4334698	9.4334698	1.0089	606.10297	500.65091	105.45204	557.67743	48.425488	932.21198	196.56261	395.19885	735.64935	0.82601631	0.17398372	0.92010355	0.079896472	1.5380423	0.32430565	401.63754	0.96916318	0.12364662	3.831598	1.6057858	1.347321	386.4375
0	O=C(OC1CCC2C3CCC4CC(O)(C#C)CCC4(C)C3CCC21C)C	196	13	0.46153846	0.85714287	7	3.3390017	9.1037855	1545	53	0	60	72.642883	1.2107148	34	7	0.11111111	0	63	1	8	0.12698413	61	1	16.591772	15.328063	10.591303	9.7237453	1	358.522	26	0	23	0	0	0	0	3	0	0	29	18.742277	16.03517	12.216928	10.323081	0	0.42228913	5.8579812	152	1.5488073	1.7426822	-1.7426822	0.14880079	0.21606821	150.97464	9.1703148	4.2653861	0	10.324173	14.708499	0	78.311821	53.303848	25.854858	0	0	13.566921	10.271297	0.86818433	0.48903003	0.064296976	0.13181566	0.51097	0.067518689	321.88086	181.30875	23.838217	48.870888	189.44302	25.032671	1.7460001	-1.742	1.7460001	-1.742	0.14833906	0.21641791	0.86818433	0.48903003	0.064296976	0.13181566	0.51097	0.067518689	321.88086	181.30875	23.838217	48.870888	189.44302	25.032671	0.14833906	0.21641791	19.322235	6.5187869	2.9512141	17.677423	5.941752	2.6828413	4.0398021	65.556961	40.043037	10.195911	2	0	0	1	22	13.566921	0	0	0	293.01141	17.212255	13.566921	4.3251081	25.385227	7.7454643	41.330753	17.030573	49.131367	0	0	0	169.81564	99.978043	10.10638	34.862103	25.385227	17.643185	23.499224	0	169.81564	39.233646	99.978043	46.529999	0.67806619	370.75177	528.74188	5.1950002	1.3295996	-189.71162	-1685.1844	-122.70255	-10.22019	10.22019	1.15534	99.088104	22.558327	-4.1499448	46.228168	0.0000455	-1.6952611	0.29459527	10.286486	0.14202681	19.72048	50.378113	1.8553253	-190.26538	-1661.0106	-62.22604	-10.72248	10.72248	0.94309998	0.19708124	5834.396	4.0340385	1.5169634	-179.12825	-1663.3079	-115.18359	-10.42062	10.42062	1.05901	605.22937	438.33975	166.88962	528.38287	76.846512	765.34119	290.72171	271.45013	474.61948	0.72425395	0.27574608	0.87302911	0.1269709	1.2645473	0.48034966	399.91855	0.94847089	0.18209781	3.4407463	1.6656022	1.4682668	378
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1cc(OC)c(OC)c(OC)c1	196	14	0.5	1	7	3.5419841	9.730938	2806	60	12	53	87.034531	1.642161	21	10	0.17857143	12	56	5	11	0.19642857	39	0	17.924334	14.041451	9.6200142	5.559401	0	435.436	32	0	23	0	0	0	3	6	0	0	35	22.990835	15.877951	15.404615	7.7659864	0	0.3597711	6.129283	172	1.5043931	2.9579043	-2.9579043	0.092627771	0.12114791	113.23636	87.821327	32.075111	8.6190128	10.324173	25.899061	0	51.228157	36.764713	0	9.4210396	3.8753545	27.133842	15.278809	0.80432594	0.34078673	0.10977124	0.19567406	0.65921324	0.08590281	339.16571	143.7019	46.288006	82.511238	277.97504	36.223236	2.9579999	-2.957	2.9579999	-2.957	0.092630155	0.12106865	0.80432594	0.34078673	0.10977124	0.19567406	0.65921324	0.08590281	339.16571	143.7019	46.288006	82.511238	277.97504	36.223236	0.092630155	0.12106865	25.103674	10.726644	4.7662525	18.266701	7.7192202	3.4031861	4.4063964	62.594654	33.261349	11.575176	4	0	0	2	15	36.554882	0	0	9.4210396	260.36838	80.643509	13.566921	2.5272999	54.012207	13.274315	47.724434	25.385227	6.37115	162.08295	0	111.10253	17.643185	18.487032	11.90535	47.724434	49.66267	46.39777	28.472584	8.0001755	105.85911	30.9175	139.0488	109.69	0.77942502	421.67694	558.66309	2.5504799	7.4957862	-250.32417	-1993.8907	-60.815319	-8.8592596	8.8592596	-1.0000401	146.26645	37.015026	3.1476681	68.487198	0.1091371	-10.2518	1.3626163	5.501256	0.49685344	33.791214	65.339531	7.9855132	-251.04979	-1970.5928	-111.15955	-8.9769297	8.9769297	-0.98487997	1.1311355	9108.1855	4.5735536	7.2413635	-229.56509	-1955.6519	-94.647324	-8.7837601	8.7837601	-1.06182	694.33893	498.72702	195.61189	570.80396	123.53496	1475.2345	578.42438	303.11511	896.81012	0.71827608	0.28172395	0.82208264	0.17791738	2.1246605	0.8330577	437.10083	1.0876129	0.10670879	4.5041165	1.9605849	1.4713287	400.35938
0	s1c2ccccc2[nH0]c1C(=NNc1cccc(F)c1)C#N	196	11	0.45454547	0.83333331	6	3.3125939	8.4712286	1005	29	15	30	52.074036	1.7358011	9	4	0.125	16	32	1	5	0.15625	14	1	11.563152	8.1188021	6.9304786	4.1487174	0	296.32901	21	0	15	0	1	0	4	0	0	1	23	14.656489	9.828063	10.258351	6.0244045	0	0.48250595	5.523562	108	1.4700928	1.4180616	-1.4180616	0.13248099	0.18105265	6.6995511	49.498253	29.320351	35.079182	0	0	0	53.204216	49.019615	0	31.038883	11.908636	5.6825762	0	0.93519568	0.55573118	0.064804308	0.064804308	0.44426882	0	253.86005	150.85393	17.591211	17.591211	120.59734	0	1.418	-1.419	1.418	-1.419	0.1325811	0.18111347	0.93519568	0.55573118	0.064804308	0.064804308	0.44426882	0	253.86005	150.85393	17.591211	17.591211	120.59734	0	0.1325811	0.18111347	15.879017	7.5130072	4.0500002	10.984944	5.0926065	2.7023876	2.6639047	40.258137	15.961863	8.2011471	3	0	0	1	13	32.846104	0	0	9.4210396	191.64217	28.774267	0	4.046484	0	37.430504	0	47.661102	0.92957383	16.663008	0	153.15642	0	48.994549	8.2439699	0	79.468002	0	17.531321	32.655922	141.14548	2.7567475	31.277687	61.07	0.81377721	271.45126	364.1402	3.7030001	3.7361426	-153.8607	-899.44537	118.19681	-8.8169003	8.8169003	-1.2243299	55.498966	13.078934	1.0470843	36.074509	0.000148742	-3.7250328	-0.39756879	2.9718599	0.36652556	3.7710834	35.027424	4.0624471	-155.17624	-901.31738	91.254471	-9.0410099	9.0410099	-1.3523999	0.86323994	5226.6636	4.1997671	3.6590323	-138.20993	-868.37793	118.03765	-9.0336199	9.0336199	-1.54434	518.91797	265.83517	253.08281	473.41412	45.503868	376.95428	359.12451	12.752364	17.829769	0.51228744	0.48771253	0.91231012	0.087689906	0.72642362	0.69206411	293.21915	1.0906979	0.00000237	4.3374572	1.6580936	0.006676491	271.6875
0	FC(F)(F)C(C(=O)Nc1ccc(C)cc1)C(F)(F)F	196	9	0.44444445	0.80000001	5	3.0215104	8.2079697	706	27	6	28	52.513088	1.8754675	9	6	0.21428572	6	28	1	6	0.21428572	21	0	9.5627861	6.3867512	5.0254102	3.1873927	0	285.18698	19	0	11	0	6	0	1	1	0	0	19	14.844935	7.1378284	8.5148735	4.121027	0	0.48546076	5.2479277	96	2.6612737	1.8944486	-1.8944486	0.21621157	0.17177097	19.495708	21.326929	0	8.6190128	12.949531	0	18.091003	43.257484	26.718348	0	71.451813	0	13.566921	0.13689101	0.81009442	0.6584146	0.058162216	0.18990558	0.34158543	0.13174337	190.86929	155.13145	13.703812	44.744347	80.482185	31.040535	1.897	-1.897	1.897	-1.897	0.21613073	0.17132314	0.81009442	0.6584146	0.058162216	0.18990558	0.34158543	0.13174337	190.86929	155.13145	13.703812	44.744347	80.482185	31.040535	0.21613073	0.17132314	17.052631	6.1854935	5.1199999	13.356193	4.7737813	3.9061296	3.3557656	30.605137	18.674864	5.5817518	1	0	0	1	15	13.566921	0	0	5.6825762	186.60233	19.649082	0	3.67432	0	38.788567	23.862217	0	7.5963712	0	0	70.572739	0	125.84344	5.5408702	23.862217	89.760681	19.929829	3.185575	20.767498	70.572739	5.2587838	33.326015	29.1	0.99252349	235.61365	287.33527	2.83952	4.4046149	-215.60823	-1114.8649	-323.24915	-9.0500298	9.0500298	-0.35833001	33.962692	6.0093603	-9.768611	17.042404	0.007152157	-6.1948071	0.19743121	1.8655791	1.0674531	8.840765	26.811014	4.4676576	-214.23416	-1101.9042	-298.00696	-9.1770897	9.1770897	-0.59298003	0.77195013	3276.0149	3.3892848	4.5585909	-196.95602	-1070.2123	-332.78455	-9.0996199	9.0996199	-0.51538998	441.51297	165.40694	276.10602	412.14862	29.364342	313.77698	523.77313	110.69909	209.99617	0.37463665	0.62536335	0.93349153	0.06650845	0.71068573	1.1863142	245.18849	1.3601586	0.044410426	3.3978271	1.2755023	0.71605068	209.67188
0	Clc1cccc(Cl)c1NC(=O)C(C(F)(F)F)C(F)(F)F	196	8	0.5	1	4	2.887419	8.3824329	772	31	6	25	53.75771	2.1503084	5	5	0.2	6	25	1	5	0.2	18	0	10.753223	5.309401	5.5819535	2.6100423	0	340.04999	20	0	10	2	6	0	1	1	0	0	20	15.715178	6.0080719	8.9423943	3.3938468	0	0.4689956	5.321928	102	2.8398161	1.9163779	-1.9163779	0.21373744	0.16857384	0	32.800587	0	8.6190128	12.949531	0	18.091003	24.509808	71.4188	0	71.451813	0	13.566921	0.13689101	0.82352459	0.71421123	0.05404897	0.17647541	0.28578877	0.12242644	208.80002	181.08423	13.703812	44.744347	72.460136	31.040535	1.918	-1.918	1.918	-1.918	0.21376434	0.16840459	0.82352459	0.71421123	0.05404897	0.17647541	0.28578877	0.12242644	208.80002	181.08423	13.703812	44.744347	72.460136	31.040535	0.21376434	0.16840459	18.049999	6.405827	4.7647057	16.628433	5.8745594	4.3550458	4.8842363	30.537966	15.142035	6.046072	1	0	0	1	16	13.566921	0	0	5.6825762	207.38023	19.649082	0	4.7252998	0	38.788567	23.862217	0	4.4107962	0	0	59.930767	0	170.81471	6.1371698	23.862217	89.760681	19.929829	0	27.768711	52.929554	5.2587838	78.297287	29.1	1.1534237	253.54437	294.81793	3.7215199	4.564693	-240.07077	-1244.1324	-324.5853	-9.8624601	9.8624601	-0.63806999	45.746799	7.5267324	-7.9968863	19.046656	0.47494072	-7.1965833	0.52570426	2.2168331	1.0849906	15.955934	27.043543	5.3033891	-236.97063	-1228.9438	-301.01508	-10.1755	10.1755	-0.99950999	0.82601333	3464.1165	3.1917205	4.3878593	-216.59677	-1194.3887	-324.0022	-9.46558	9.46558	-0.72909999	439.67038	105.6328	334.03757	412.18607	27.484304	202.60371	640.68408	228.40477	438.08035	0.24025454	0.75974548	0.93748885	0.062511161	0.46080819	1.4571918	256.3613	1.5122784	0.088247366	2.9571412	1.304502	0.8784619	224.85938
0	O=[N+]([O-])c1ccccc1NN=C(C(=O)OCC)C(=O)OCC	196	10	0.5	1	5	3.2237008	8.6464939	1115	31	6	37	65.776039	1.7777307	15	11	0.2972973	6	37	4	12	0.32432431	27	0	12.067532	8.2236147	6.4213796	3.7415638	0	309.27798	22	0	13	0	0	0	3	6	0	0	22	16.53517	9.1293917	10.506437	4.73071	0	0.43949699	5.4594316	100	2.6082704	2.2429082	-2.2429082	0.1424402	0.1383846	37.847221	68.053711	6.6995511	8.6190128	6.6995511	6.6995511	29.416998	49.750259	24.509808	0	13.296394	0	61.064888	5.0075121	0.65722162	0.48361993	0.20799431	0.34277835	0.51638007	0.13478404	208.77596	153.62886	66.072403	108.8885	164.0356	42.816101	2.2420001	-2.2420001	2.2420001	-2.2420001	0.14228368	0.13826941	0.65722162	0.48361993	0.20799431	0.34277835	0.51638007	0.13478404	208.77596	153.62886	66.072403	108.8885	164.0356	42.816101	0.14228368	0.13826941	20.045454	10.714286	6.5743942	14.871081	7.8263545	4.7485304	5.2902889	40.993896	24.062105	7.6471734	3	0	0	1	9	36.554882	0	0	9.4210396	170.19586	88.454216	0	1.4888999	0	43.221519	69.724205	92.787521	0	16.663008	0	70.572739	0	72.165527	7.7420101	76.809822	16.663008	50.935009	0	23.401724	70.572739	60.100193	66.652031	122.81	0.83053595	317.66446	372.38364	2.096	3.1780138	-191.2373	-1216.7572	-98.117302	-9.4254799	9.4254799	-1.37352	63.910099	16.30299	3.1570272	41.230518	0.012397458	-5.6571894	1.1942407	2.8234975	3.1731272	2.3464563	38.07349	4.5388947	-191.84773	-1205.3008	-67.026443	-9.7621098	9.7621098	-1.11454	0.90931213	4326.1465	3.7400389	2.8677142	-174.15434	-1191.0569	-108.3823	-9.2986803	9.2986803	-1.40942	554.23761	332.7269	221.51073	411.29776	142.93988	745.97375	496.62704	111.21618	249.34666	0.60033256	0.39966741	0.74209642	0.25790358	1.3459456	0.89605439	320.03937	1.1278514	0.059186455	3.665961	2.108974	0.89186478	274.21875
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1OC)c1ccccc1	196	11	0.45454547	0.83333331	6	3.2394912	8.6192293	1050	34	17	36	60.814331	1.6892869	14	4	0.1025641	17	39	0	4	0.1025641	22	0	12.748137	9.2735023	7.8152699	4.2767091	0	310.38098	22	0	16	0	0	0	4	1	0	1	25	14.940947	10.828063	10.864505	6.1329932	0	0.47938794	5.643856	120	1.4087856	1.5843327	-1.5843327	0.13145067	0.21937384	29.414736	63.908539	13.741035	11.190562	13.166624	0	0	12.254904	117.79985	18.842079	0	3.8753545	0	2.503756	0.93182451	0.54160213	0.022250323	0.06817548	0.45839787	0.045925155	267.1517	155.27594	6.3791108	19.545734	131.42149	13.166624	1.584	-1.584	1.584	-1.584	0.13131313	0.21969697	0.93182451	0.54160213	0.022250323	0.06817548	0.45839787	0.045925155	267.1517	155.27594	6.3791108	19.545734	131.42149	13.166624	0.13131313	0.21969697	15.5232	6.8571429	3.04	11.859602	5.1664934	2.2674627	2.785116	45.597103	22.140898	8.7777672	2	0	0	1	14	18.842079	0	0	9.4210396	210.78819	35.319462	0	3.1691999	10.999887	52.990814	0	0	3.185575	36.076946	0	164.30215	2.3471277	37.462971	8.6522703	0	46.102474	0.69307917	10.776131	23.401724	158.78867	0	67.603409	51.970001	0.77929884	286.69745	398.28238	3.5639999	8.1038103	-155.20398	-1058.495	143.58768	-8.3825302	8.3825302	-0.68339998	66.98542	15.169291	2.2219086	40.940865	0.027827151	-4.2581201	-0.93336463	6.3383832	0.25077721	5.4424157	38.718956	7.4801865	-156.98984	-1056.8655	88.127098	-8.9036999	8.9036999	-0.57990998	0.79609078	4309.4492	3.7261758	8.10989	-140.32851	-1030.1027	118.87542	-8.8274097	8.8274097	-0.89982003	540.35315	300.60699	239.74617	524.20966	16.143518	476.1615	379.75793	60.860832	96.403557	0.55631578	0.44368422	0.97012413	0.029875865	0.88120419	0.7027958	318.19	1.0883402	0.13213879	3.7272594	1.5437393	1.3548924	285.1875
0	Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1cccc(C)c1C)C#N	196	14	0.5	1	7	3.5831261	8.9707117	1673	37	17	40	65.563141	1.6390785	15	7	0.16666667	17	42	1	8	0.19047619	23	1	15.319081	11.118802	8.8585196	5.6040592	0	366.87601	25	0	19	1	0	0	4	0	0	1	27	17.81119	12.982763	12.079719	7.7540202	0	0.42433795	5.7548876	128	1.4556887	1.4790288	-1.4790288	0.12253518	0.17359553	36.811615	49.498253	20.299505	35.079182	0	0	0	80.885689	92.832527	0	31.038883	0	5.6825762	0	0.98386222	0.59762228	0.016137803	0.016137803	0.40237772	0	346.44565	210.43967	5.6825762	5.6825762	141.68855	0	1.479	-1.479	1.479	-1.479	0.12237999	0.17376606	0.98386222	0.59135032	0.016137803	0.016137803	0.40864968	0	346.44565	208.23114	5.6825762	5.6825762	143.89709	0	0.12237999	0.17376606	19.753086	9.2739229	5.0416665	15.077905	6.9934955	3.7673948	4.2178903	52.921894	21.738106	10.438004	3	0	0	1	17	32.846104	0	0	9.4210396	268.04834	28.774267	0	5.446424	0	37.430504	0	47.661102	7.3007236	16.663008	0	148.76123	0	139.83511	10.45887	0	64.507896	0	23.90247	30.087906	139.3183	2.7567475	137.07837	61.07	0.78263724	352.12823	468.76892	4.9710002	5.4763794	-174.82948	-1187.3284	155.85263	-8.5542297	8.5542297	-1.05995	75.231529	15.350152	1.3183683	50.050838	0.005963063	-4.0378156	0.7071445	5.3056569	0.53678471	3.8117714	48.732471	4.6088762	-175.61882	-1183.879	141.03075	-8.8841496	8.8841496	-1.26017	0.80887568	9327.1729	5.0421453	4.1567984	-157.42641	-1154.9691	153.29797	-8.7517004	8.7517004	-1.44247	621.91919	314.73172	302.13254	617.48212	4.4370804	465.48822	446.854	12.599195	18.634209	0.50606531	0.48580673	0.9928655	0.007134497	0.7484706	0.71850818	374.82001	1.0605268	0.003799618	4.9226875	1.7703787	0.30343956	345.9375
0	O=[N+]([O-])c1cccc(NN=Cc2ccccc2)c1	196	11	0.45454547	0.83333331	6	3.2906723	7.9973025	713	22	12	29	47.967098	1.6540378	11	4	0.13333334	12	30	2	5	0.16666667	16	0	9.4844265	7.2735028	5.3412867	4.0207257	0	241.25	18	0	13	0	0	0	3	2	0	0	19	12.794683	8.8031187	8.7540197	5.857738	0	0.52150291	5.2479277	86	1.6129483	1.2934027	-1.2934027	0.2108144	0.19972825	47.955273	46.681892	0	8.6190128	0	6.6995511	0	14.463444	73.529427	0	3.8753545	9.4210396	33.931049	0	0.79585427	0.55152333	0.17682025	0.20414571	0.44847667	0.027325472	195.1244	135.22031	43.352089	50.05164	109.95573	6.6995511	1.294	-1.293	1.294	-1.293	0.21097372	0.19953597	0.79585427	0.55152333	0.17682025	0.20414571	0.44847667	0.027325472	195.1244	135.22031	43.352089	50.05164	109.95573	6.6995511	0.21097372	0.19953597	14.409972	7.5555553	4.8979592	9.586792	4.89325	3.1092246	2.6061428	35.118725	13.941277	6.8327804	1	0	0	1	12	9.4210396	0	0	9.4210396	168.81253	47.330151	0	3.0408001	0	24.973845	17.214357	50.935009	3.185575	16.663008	0	158.78867	0	5.513495	7.07551	7.0856161	16.663008	50.935009	3.185575	23.401724	158.78867	0	17.214357	70.209999	0.76079619	245.17604	317.10202	3.9030001	5.6519332	-133.22188	-744.96051	98.336922	-8.7989502	8.7989502	-1.0241801	55.256363	8.839777	-1.9836524	38.872318	0.000125473	-5.7018089	0.84005803	2.9298615	0.28904021	3.7742224	40.855968	6.4766769	-133.45358	-743.32489	102.51284	-9.0444803	9.0444803	-1.12209	1.0422879	4135.2974	4.1401849	5.8152552	-120.5022	-724.10156	81.188271	-8.9737101	8.9737101	-1.06809	472.71729	256.13828	216.57903	384.14032	88.576981	331.44293	280.03668	39.559246	51.406242	0.5418424	0.4581576	0.81262165	0.18737833	0.70114404	0.59239781	261.86816	1.0139217	0.0000325	3.9591038	1.5087384	0.022576479	237.9375
0	O=C(N)NN=C(CC)C1=CC2(C)CCC1C2(C)C	196.5	8	0.5	1	4	2.888406	8.0503445	583	29	0	41	57.559853	1.4038988	23	9	0.21428572	0	42	3	10	0.23809524	39	0	11.708833	9.776021	6.6671753	5.4771624	0	249.358	18	0	14	0	0	0	3	1	0	0	19	13.552042	10.137828	8.3154974	5.8443003	0	0.52150291	5.2479277	98	2.068825	1.4630766	-1.4630766	0.22807476	0.23965348	81.042336	10.964937	0	25.857038	0	0	17.440542	28.312479	87.245613	0	9.4210396	17.442276	0	6.6511192	0.85394782	0.5242067	0.084723316	0.14605218	0.4757933	0.061328866	242.84344	149.07253	24.093395	41.533936	135.30486	17.440542	1.464	-1.4630001	1.464	-1.4630001	0.22814208	0.23991798	0.85394782	0.5242067	0.084723316	0.14605218	0.4757933	0.061328866	242.84344	149.07253	24.093395	41.533936	135.30486	17.440542	0.22814208	0.23991798	14.409972	4.8355556	2.2843544	12.368319	4.1106715	1.9281173	2.8245609	44.078239	26.101761	7.1289811	2	0	0	2	12	22.987961	0	0	27.163528	185.28485	24.140093	0	2.8032	50.785416	7.5867038	0	0	4.4107962	19.848583	0	17.643185	56.605217	157.16628	7.3140101	23.862217	16.663008	22.299025	3.185575	32.897186	74.248398	7.5867038	133.30406	67.480003	0.68695962	284.37738	362.98785	2.119	4.8483572	-132.22072	-936.9223	17.92749	-8.9708204	8.9708204	0.76169997	310.5444	210.17043	-4.3974447	56.016918	0.77792865	-6.4409833	3.7860944	30.518709	0.72334814	9.6162853	60.34597	4.5134878	-132.54024	-915.8667	69.554489	-6.9074402	6.9074402	-1.9052401	0.74670446	2660.241	3.2662456	5.4861116	-121.01699	-904.41638	56.0504	-6.5324402	6.5324402	-1.78644	491.72455	349.69006	142.0345	423.69318	68.031372	511.94626	207.79646	207.65556	304.14978	0.71115029	0.28884971	0.86164737	0.1383526	1.041124	0.42258713	295.60361	0.95642525	0.18726131	2.9451008	1.59784	1.2744541	260.71875
0	Clc1ccc(OC(=O)c2ccc(cc2)C(=O)Oc2ccc(Cl)cc2)cc1	196.5	17	0.47058824	0.8888889	9	3.7896297	9.0551891	2009	37	18	38	59.963135	1.5779772	12	6	0.15000001	18	40	2	6	0.15000001	20	0	14.828983	10.928204	8.3227396	5.9641018	0	387.21799	26	0	20	2	0	0	0	4	0	0	28	18.518297	13.104083	12.50804	8.5656462	0	0.41210872	5.8073549	132	1.3535635	1.7075938	-1.7075938	0.1749647	0.16042958	13.456573	68.101669	0	0	0	29.416998	0	147.05885	59.163895	0	0	0	32.141354	0	0.82378638	0.68232822	0.09200611	0.17621364	0.31767175	0.08420752	287.78098	238.36409	32.141354	61.558353	110.97524	29.416998	1.7079999	-1.71	1.7079999	-1.71	0.17505854	0.16023391	0.82378638	0.68232822	0.09200611	0.17621364	0.31767175	0.08420752	287.78098	238.36409	32.141354	61.558353	110.97524	29.416998	0.17505854	0.16023391	20.727041	9.9722996	6.2608695	16.135138	7.6799264	4.7846394	4.7660255	50.769516	19.706484	10.140859	2	0	0	0	18	27.133842	0	0	0	262.32239	51.341549	0	5.4843998	21.999775	15.490929	0	0	54.095581	0	0	218.71942	0	88.784142	9.9942999	47.724434	21.999775	0	16.858006	7.0012131	211.71822	15.490929	78.297287	52.599998	0.83583951	349.33932	463.26834	6.2800002	1.9211159	-206.11592	-1278.9012	-72.073196	-9.6217403	9.6217403	-1.28784	85.364388	13.371793	-1.9484799	55.680252	0.065183125	-1.4664365	1.3058617	4.3181419	0.13711832	10.623154	57.628731	2.2863469	-204.77972	-1266.0359	-82.622887	-9.6450901	9.6450901	-1.35479	0.25691316	13595.884	5.9255128	2.1496201	-189.10132	-1253.3113	-78.161438	-9.4261198	9.4261198	-1.24895	646.31696	266.92145	379.39551	581.41864	64.898277	455.90182	648.7663	112.47404	192.86446	0.41298848	0.58701152	0.89958751	0.10041247	0.70538431	1.0037897	373.75668	1.1373607	0.039809015	5.2112546	1.1908616	1.0397598	340.45312
0	S1CC(=N[nH0]2c1[nH0][nH0]c2c1cc(OC)c(OC)c(OC)c1)c1ccccc1	196.5	13	0.46153846	0.85714287	7	3.4342782	9.2268543	1823	46	17	45	78.60923	1.7468717	18	8	0.16666667	17	48	1	8	0.16666667	30	0	15.986903	11.748559	9.2524862	4.4189377	0	382.444	27	0	19	0	0	0	4	3	0	1	30	18.802753	13.275657	13.245045	6.1910715	0	0.41024774	5.9068904	144	1.4379243	2.0381348	-2.0381348	0.10439187	0.16938724	96.40966	74.945724	25.375559	11.190562	13.166624	0	0	26.718348	81.035141	18.842079	9.4210396	0	0	7.5112681	0.94328856	0.39364117	0.02060049	0.056711424	0.60635883	0.036110934	343.93811	143.52788	7.5112681	20.677893	221.08813	13.166624	2.04	-2.036	2.04	-2.036	0.10441177	0.1694499	0.94328856	0.39364117	0.02060049	0.056711424	0.60635883	0.036110934	343.93811	143.52788	7.5112681	20.677893	221.08813	13.166624	0.10441177	0.1694499	20.280001	9.212018	4.1599998	15.744835	7.0776024	3.1713741	4.1272473	55.148273	31.005726	10.512269	3	0	0	0	14	28.263119	0	0	0	259.59702	63.943565	0	3.1010001	32.999664	37.859333	0	17.233564	3.185575	123.50769	0	129.01579	0	47.949825	10.4216	0	84.765259	0.69307917	18.915859	5.513495	123.50229	19.990313	138.37114	70.760002	0.78682876	364.616	486.05746	3.45648	6.5802302	-202.02222	-1523.6216	74.618156	-8.5329103	8.5329103	-1.27913	107.30656	21.5516	6.5735207	62.416885	0.18240254	-5.7597184	1.8562107	5.3876338	0.87694603	15.911836	55.843365	5.9947457	-204.03041	-1512.6996	7.7330399	-8.81884	8.81884	-1.2032599	1.0277894	6404.8608	4.0923328	7.0043831	-183.86911	-1489.7947	50.354061	-8.8302202	8.8302202	-1.57367	612.59686	406.66772	205.92912	580.61481	31.982038	829.60217	419.2717	200.73859	410.33044	0.66384232	0.33615768	0.94779271	0.052207317	1.3542384	0.68441701	386.04639	1.0856694	0.051159743	3.800662	2.2418218	0.85965347	352.26562
0	[I-].[I-].[nH0+]1(C)c2ccccc2ccc1C(Cc1ccc([N+](C)(C)C)cc1)c1ccccc1	196.5	13	1	0	0	3.4918215	9.4421282	2230	48	22	61	82.186295	1.3473164	30	9	0.14516129	23	62	0	9	0.14516129	39	0	22.910065	16.944712	10.268911	7.8092365	0	636.35901	31	0	27	0	0	2	2	0	0	0	32	20.43251	19.35516	13.931671	10.898979	0	0.35309514	6	156	0.0000000795	3.2015233	-3.2015233	0.067116886	0.31235129	39.514507	184.88148	29.93824	6.6995511	6.6995511	0	0	62.138008	110.29414	0	0	0	0	116.17611	0.7791363	0.51876086	0.20882154	0.2208637	0.48123911	0.012042155	433.46594	288.60825	116.17611	122.87566	267.73334	6.6995511	3.1989999	-3.201	3.1989999	-3.201	0.067208506	0.31240237	0.7791363	0.47470555	0.20882154	0.2208637	0.52529442	0.012042155	433.46594	264.09845	116.17611	122.87566	292.24313	6.6995511	0.067208506	0.31240237	27.246094	11.92344	6.5333333	25.191334	10.99439	6.0123448	8.9343023	80.42379	37.41621	15.483645	0	2	2	0	24	0	116.17611	0	0	397.36792	20.098654	0	-0.39723	141.64125	0	0	0	9.1278973	117.55997	4.4107962	269.36487	0	35.653934	12.3402	141.64125	0	0	13.538693	7.4738488	283.51617	0	131.58875	3.8800001	0.9351384	556.34161	680.49713	9.3830004	20.986603	-215.3166	-1774.4297	242.7077	-4.93718	4.93718	-4.9021401	131.20047	9.8539991	15.921623	101.42772	0.03019369	-179.12978	2.352175	14.864922	12.822521	2.6714647	85.506096	0							29.687656	65508.5	10.146068	48.055717	-197.49773	-1739.6024	76.421318	-5.4895101	5.4895101	-5.1430898	922.68347	482.43039	425.51868	641.96484	280.71863	1543.2948	1362.0852	56.911713	181.20953	0.52285576	0.46117514	0.69575846	0.30424154	1.6726156	1.4762216	558.41821	1.3564807	0.074005239	5.3534813	1.8263612	1.4563559	469.125
0	Oc1[nH0]c([nH0][nH0]1c1ccccc1)C1CCCCC1	196.5	10	0.5	1	5	3.0474527	8.0321035	614	25	11	35	51.980183	1.4851481	17	3	0.081081077	11	37	0	3	0.081081077	26	0	10.28849	8.4996357	6.5574961	5.0158553	0	243.31	18	0	14	0	0	0	3	1	0	0	20	12.372033	9.3804693	8.8433371	5.9663267	0	0.53921634	5.321928	94	1.5737154	1.3561746	-1.3561746	0.19834016	0.2426976	46.919247	28.026482	0	11.190562	10.324173	17.440542	0	41.912434	62.868652	9.4210396	5.6825762	0	0	7.7675405	0.85290092	0.5284642	0.032156639	0.14709906	0.4715358	0.11494242	206.021	127.65224	7.7675405	35.532257	113.90101	27.764715	1.359	-1.355	1.359	-1.355	0.19793966	0.24280442	0.85290092	0.5284642	0.032156639	0.14709906	0.4715358	0.11494242	206.021	127.65224	7.7675405	35.532257	113.90101	27.764715	0.19793966	0.24280442	13.005	5.9698215	2.9629629	9.8166399	4.4252381	2.1669705	2.4133873	40.07748	21.88452	7.0898743	3	0	0	1	11	15.103616	0	0	0	160.29349	35.330658	13.566921	3.0206001	25.385227	35.225109	0	0	2.3279202	0	4.4107962	90.972672	94.342026	4.3857732	6.8849802	0	60.610332	0	11.12449	2.7567475	182.55795	0	0	50.939999	0.71346033	241.55325	341.02808	2.494	1.2301134	-128.61504	-828.53357	45.643589	-9.01647	9.01647	-0.24395999	27.361883	6.5347462	-3.5434198	25.478592	0.000146676	-1.144327	0.7250849	2.9341123	0.45566985	-8.3107996	29.022011	1.5753454	-128.9828	-824.67694	-0.059	-9.0598698	9.0598698	-0.34257001	0.2263505	3059.5867	3.5461035	1.9073212	-117.10641	-808.77698	12.46542	-9.2255602	9.2255602	-0.52276999	483.138	332.20325	150.93475	424.24719	58.890827	451.46423	204.51659	181.26851	246.94765	0.68759495	0.31240505	0.87810767	0.12189235	0.93444157	0.42330882	274.85056	0.98925352	0.066447169	3.718729	1.3525549	0.95858973	245.95312
0	O=C1CC2C(C)C(=O)C34C1C1(C)C(=O)CCC(C)(C)C1CC4OC(OC23)(C)C	196.8	8	0.375	0.60000002	5	2.8145432	9.4077826	1500	71	0	60	78.761871	1.3126979	32	6	0.09375	0	64	3	6	0.09375	61	0	17.833771	15.792529	10.830849	9.3388233	0	388.504	28	0	23	0	0	0	0	5	0	0	32	20.438793	16.02458	12.870534	9.6148796	0	0.40790597	6	178	1.7409253	1.9409354	-1.9409354	0.085125066	0.17768209	145.36421	18.34063	25.375559	1.1085443	0	0	0	54.89798	74.990707	0	0	0	40.700764	5.0075121	0.87504089	0.48005393	0.12495909	0.12495909	0.51994604	0	320.07764	175.59697	45.708275	45.708275	190.18893	0	1.944	-1.943	1.944	-1.943	0.084876545	0.17756048	0.87504089	0.48005393	0.12495909	0.12495909	0.51994604	0	320.07764	175.59697	45.708275	45.708275	190.18893	0	0.084876545	0.17756048	19.933594	5.6177287	2.1823347	18.028116	5.0610223	1.9606458	3.2585962	65.827377	41.688625	10.288459	5	0	0	0	20	45.708275	0	0	0	266.5444	25.375559	0	3.3322001	0	17.062834	106.52372	0	17.643185	0	0	0	75.473625	199.95609	10.1269	93.586426	0	17.643185	12.937299	0	75.473625	17.062834	199.95609	69.669998	0.73144484	365.78592	531.146	2.0810001	2.5383651	-216.03366	-2036.1638	-52.34967	-9.6929398	9.6929398	0.56972998	255.5526	119.62417	-7.0113649	77.016243	0.27043992	-3.2897525	0.47149968	29.918085	0.42738494	28.49514	83.979012	2.323519	-216.68919	-1999.4795	12.07787	-10.29508	10.29508	0.41817001	0.51926577	4231.7422	3.300364	2.3918102	-203.0424	-2008.0349	-75.751877	-9.9782104	9.9782104	0.45468	572.49896	397.66339	174.83559	495.47211	77.026871	773.05762	339.70554	222.82779	433.35208	0.69460976	0.30539021	0.86545503	0.13454498	1.3503214	0.59337318	385.29559	1.04292	0.267903	2.7970338	2.0632262	1.4477265	372.51562
0	FC(F)(F)c1[nH0][nH]c2OC(N)=C(C#N)C(c21)c1ccc(O)cc1	197	9	0.44444445	0.80000001	5	2.9548724	8.8052044	1046	40	11	32	63.412819	1.9816506	9	5	0.14705883	11	34	1	5	0.14705883	21	1	11.347884	7.3867512	6.3456898	3.9373927	0	322.246	23	0	14	0	3	0	4	2	0	0	25	16.775656	8.654336	10.824718	5.3299165	0	0.45137304	5.643856	126	1.8910733	2.2352452	-2.2352452	0.19519144	0.16098115	6.4739256	48.028111	30.187557	28.268095	10.324173	0	9.0455017	26.718348	24.509808	0	62.889435	0	13.030231	7.7675405	0.84969676	0.50484204	0.07782352	0.15030323	0.49515796	0.07247971	227.07527	134.91536	20.79777	40.167446	132.32736	19.369675	2.2349999	-2.2349999	2.2349999	-2.2349999	0.1950783	0.16107382	0.84969676	0.50484204	0.07782352	0.15030323	0.49515796	0.07247971	227.07527	134.91536	20.79777	40.167446	132.32736	19.369675	0.1950783	0.16107382	17.811199	6.7188368	3.3833141	12.611509	4.6761756	2.3240569	2.5640709	38.316135	16.023863	7.3889303	3	0	0	3	13	27.163528	0	0	27.163528	137.13905	43.56089	13.566921	2.663784	69.282303	16.663008	16.663008	47.661102	9.1278973	8.0001755	12.170312	70.572739	0	54.93837	7.1110902	0	128.98782	24.422523	48.198643	32.897186	70.572739	0	0	107.95	0.91051191	267.24274	353.91739	2.3227601	7.1195798	-209.76233	-1291.1428	-75.010483	-9.0580902	9.0580902	-0.42026001	195.54869	117.09388	-1.3750782	54.04866	0.11034542	-8.6928682	5.0019727	20.599747	9.6091013	-1.3059173	55.42374	7.2968473	-209.28951	-1278.6035	-111.19954	-9.0906096	9.0906096	-0.76411998	0.43120494	3533.3496	3.3113077	6.9342098	-188.73026	-1247.3716	-100.58586	-9.2207804	9.2207804	-0.72321999	479.86514	223.64449	256.22064	401.99591	77.86924	499.84543	572.65314	32.576164	72.807724	0.46605697	0.53394306	0.83772683	0.16227318	1.0416373	1.1933627	281.05295	1.2730706	0.17151617	2.4501412	2.1998348	1.014714	253.125
0	O=C1C(=CNC(=O)N)C2CCC1(C)C2(C)C	197	7	0.42857143	0.75	4	2.6790473	7.7067614	405	28	0	34	50.895538	1.4969275	18	6	0.17142858	0	35	3	7	0.2	32	0	9.9627609	8.0689144	5.6134257	4.3778272	0	222.28799	16	0	12	0	0	0	2	2	0	0	17	12.137828	8.4307213	7.3043661	4.6640668	0	0.56510133	5.0874629	90	2.1417789	1.4789257	-1.4789257	0.21470153	0.23785062	78.669861	4.2653861	0	34.315559	0	0	17.440542	17.402626	56.243034	0	0	13.566921	13.566921	6.7880106	0.7879855	0.4440189	0.14002317	0.21201451	0.5559811	0.071991354	190.89647	107.56751	33.921852	51.362396	134.69135	17.440542	1.482	-1.48	1.482	-1.48	0.2145749	0.23783784	0.7879855	0.4440189	0.14002317	0.21201451	0.5559811	0.071991354	190.89647	107.56751	33.921852	51.362396	134.69135	17.440542	0.2145749	0.23783784	12.456747	3.75	1.5925	10.474344	3.1140392	1.3100547	2.038595	36.926273	21.593725	6.0667672	2	0	0	2	10	27.133842	0	0	23.425066	144.55893	25.899061	0	1.5638	50.90794	10.517568	23.862217	0	4.4107962	3.185575	0	17.214357	37.736813	123.84026	6.04211	47.724434	0	22.421547	3.185575	32.897186	54.951168	10.517568	99.978043	72.190002	0.72484791	242.25885	306.66846	0.153	6.4804411	-123.09501	-787.46149	-49.24955	-9.1550198	9.1550198	0.13341001	310.03769	217.04355	-6.2188568	42.200863	0.38391307	-6.4288993	-5.0924931	44.39661	0.57275599	13.006272	48.039516	5.8865466	-123.47709	-781.25873	-38.81337	-9.4800797	9.4800797	-0.024660001	0.98244548	1920.551	2.9393744	5.3389478	-113.116	-755.64508	0.77758998	-8.7323303	8.7323303	-0.60531002	437.64264	299.75604	137.8866	343.20956	94.43309	444.23846	204.07217	161.86945	240.16629	0.68493336	0.31506664	0.78422332	0.21577671	1.0150713	0.46629864	258.43744	0.98486894	0.24849148	2.5963879	1.3673557	1.2942713	225.70312
0	BrCc1c2ccccc2c(CBr)c(CBr)c1CBr	197	7	0.2857143	0.40000001	5	2.6015272	8.1041489	529	33	10	30	42.884197	1.4294733	12	4	0.12903225	11	31	0	4	0.12903225	20	0	15.993672	8.1378279	10.046484	4.4915638	1	499.866	18	4	14	0	0	0	0	0	0	0	19	13.120955	9.1209555	8.7779169	5.9494896	0	0.52150291	5.2479277	90	2.2778544	0.70962322	-0.70962322	0.087892629	0.1221955	69.103012	17.061544	0	0	0	0	0	13.251238	223.51901	0	0	0	0	0	1	0.73318279	0	0	0.26681718	0	322.93481	236.77025	0	0	86.164558	0	0.708	-0.70999998	0.708	-0.70999998	0.087570623	0.12253521	1	0.73318279	0	0	0.26681718	0	322.93481	236.77025	0	0	86.164558	0	0.087570623	0.12253521	14.409972	6.43787	2.5246549	19.439072	8.8372946	3.5102394	9.5438232	44.841515	18.278484	9.049818	0	0	0	0	18	0	0	0	0	314.39325	0	0	7.4850001	0	0	0	0	12.7423	0	0	75.718666	0	258.76813	9.5291996	0	0	0	12.7423	5.1459289	145.52448	0	183.81638	0	1.205792	322.93481	414.55411	6.8460002	1.5611935	-146.1862	-865.62445	41.24152	-8.9869404	8.9869404	-1.16737	60.860161	4.72363	0.26800716	43.93314	0.004012571	-0.88195306	0.30812696	9.5227757	0.041000415	2.3684769	43.665131	2.1568758	-145.27657	-861.60181	44.706001	-9.1501503	9.1501503	-1.44459	0.077049464	6182.4424	3.5168452	2.122298	-141.27838	-863.18378	41.248329	-9.1638098	9.1638098	-1.68743	520.93976	140.66626	380.27353	520.93976	0	99.591713	269.9942	239.60727	170.4025	0.27002403	0.729976	1	0	0.19117701	0.51828295	334.28195	1.521011	0.088122047	2.3961535	2.1597536	0.71130675	328.64062
0	O=C1N=C2=CC=CC=C2N=C(C)C1=NNc1ccc(OC)cc1	197	13	0.46153846	0.85714287	7	3.4349122	8.7277136	1274	38	6	38	61.331017	1.6139742	15	5	0.125	6	40	7	6	0.15000001	27	0	12.776939	10.118802	7.0568547	4.6487174	0	307.33301	23	0	17	0	0	0	4	2	0	0	25	16.233841	11.698306	11.169035	6.5268402	0	0.45137304	5.643856	118	1.5074844	1.7331121	-1.7331121	0.17660442	0.20074357	44.493366	62.077316	6.6995511	15.318564	0	0	12.949531	98.976654	24.509808	0	18.97897	5.6825762	13.566921	2.503756	0.88650209	0.53708887	0.071145557	0.11349792	0.46291116	0.04235236	271.05423	164.21869	21.753254	34.702785	141.53833	12.949531	1.732	-1.735	1.732	-1.735	0.17667437	0.20057636	0.88650209	0.53708887	0.071145557	0.11349792	0.46291116	0.04235236	271.05423	164.21869	21.753254	34.702785	141.53833	12.949531	0.17667437	0.20057636	17.811199	8.3927336	4.5454545	12.228417	5.6544466	3.0187275	3.0063014	45.925896	22.572105	8.6939335	4	0	0	1	10	34.353111	0	0	9.4210396	191.53484	57.409561	0	2.6370001	10.999887	30.192034	23.862217	0	0	88.37468	0	141.14548	0	41.326191	9.1395702	23.862217	61.233955	0	8.0001755	20.644976	141.14548	12.303805	68.709885	75.410004	0.74828684	305.75702	410.71548	2.22	6.4447904	-166.81546	-1113.9271	101.73332	-8.5223703	8.38797	-5.5288	139.63379	39.509735	2.7439871	50.411236	0.22834124	-2.9740138	-6.1808138	43.145851	38.742573	12.519435	47.667252	6.3433514	-167.15593	-1110.6593	69.676163	-8.6017199	8.5263901	-5.5956402	0.97477084	5321.9121	4.1613021	5.7930903	-150.80048	-1087.2845	74.473663	-8.7046003	8.49615	-5.5894599	559.6153	328.58701	231.02826	493.40936	66.205902	569.11267	400.83405	97.558739	168.27864	0.58716589	0.41283411	0.8816939	0.11830611	1.0169713	0.71626717	323.46725	1.0512165	0.099225365	4.1752696	1.5027869	1.3152122	292.35938
0	O=C1Oc2ccccc2C(N)=C1CN1CCCC1	197	9	0.44444445	0.80000001	5	2.9322681	8.0496798	583	27	6	34	51.670769	1.5197284	16	3	0.083333336	6	36	2	3	0.083333336	28	0	10.185995	8.3449354	6.2806344	4.4309034	0	244.29399	18	0	14	0	0	0	2	2	0	0	20	12.53517	9.2507124	8.7540197	5.5580783	0	0.53921634	5.321928	96	1.6571947	1.412595	-1.412595	0.21063165	0.21329962	64.754272	27.728603	17.238026	0	0	14.708499	0	56.042179	36.764713	0	0	0	16.070677	6.6511192	0.84401321	0.4814536	0.094690688	0.1559868	0.5185464	0.061296117	202.5278	115.52869	22.721796	37.430294	124.42941	14.708499	1.416	-1.4119999	1.416	-1.4119999	0.21045198	0.21317281	0.84401321	0.4814536	0.094690688	0.1559868	0.5185464	0.061296117	202.5278	115.52869	22.721796	37.430294	124.42941	14.708499	0.21045198	0.21317281	13.005	5.5510206	2.6592798	9.891531	4.1483188	1.9614694	2.2796235	39.112686	21.685312	6.887187	2	0	0	1	11	13.566921	0	0	17.742489	160.16656	32.370327	0	1.3712	43.897076	10.869778	23.862217	55.318733	3.185575	3.185575	0	73.329483	37.736813	5.2434282	6.8858399	23.862217	14.124202	0	11.614578	35.653934	108.30955	63.064198	0	55.560001	0.72918367	239.9581	335.02396	1.974	6.6623054	-132.99266	-856.64899	-28.88909	-8.8385096	8.8385096	-0.66378999	56.615479	21.721289	1.8320826	35.982861	0.012785507	-3.9571433	0.64715761	2.9459224	0.25911039	-4.6945343	34.150776	5.5995631	-133.33885	-851.97644	-37.738289	-9.0965099	9.0965099	-0.92088002	0.82509202	2535.6855	3.221746	5.7971115	-122.16421	-838.2843	-46.50798	-8.9141998	8.9141998	-0.87221998	459.73386	307.77194	151.9619	395.72308	64.010773	435.80508	214.57021	155.81004	221.23486	0.66945678	0.33054322	0.86076558	0.13923442	0.94795078	0.46672702	267.12216	1.0194846	0.10069843	3.2736197	1.3690503	1.0388182	239.625
0	Brc1ccc(NN=C(C#N)c2scc([nH0]2)c2ccc(OC)cc2)cc1	197	16	0.5	1	8	3.6796744	8.9574003	1741	35	17	38	68.256882	1.7962337	13	7	0.175	17	40	1	8	0.2	21	1	15.634748	10.196153	8.9632759	4.6814094	0	413.29898	25	1	18	0	0	0	4	1	0	1	27	17.648054	12.112519	12.190203	6.7491498	0	0.42433795	5.7548876	126	1.4057391	1.6313697	-1.6313697	0.11109257	0.21326369	33.949417	75.018318	20.299505	35.079182	0	0	0	75.737961	82.365623	0	31.038883	0	5.6825762	2.503756	0.97736549	0.54559666	0.022634484	0.022634484	0.45440331	0	353.48889	197.3288	8.1863317	8.1863317	164.34642	0	1.63	-1.63	1.63	-1.63	0.11104295	0.21349694	0.97736549	0.53949028	0.022634484	0.022634484	0.46050975	0	353.48889	195.12025	8.1863317	8.1863317	166.55496	0	0.11104295	0.21349694	19.753086	9.7962961	5.489603	15.745869	7.7303452	4.2991128	4.8688402	51.500309	22.33769	10.464116	3	0	0	1	15	32.846104	0	0	9.4210396	268.05667	39.736542	0	4.9942842	10.999887	37.430504	0	47.661102	0.92957383	52.046875	0	165.95891	0	85.231956	10.47407	0	75.507782	0	22.774748	29.642403	156.96149	2.7567475	112.61565	70.300003	0.88305575	361.67523	468.03275	4.5409999	1.0663424	-181.06668	-1166.1584	140.38382	-8.4581299	8.4581299	-1.13553	74.595558	18.982576	0.37448636	47.429672	0.001339582	-2.1549807	0.83084178	3.5294826	0.49656287	3.8216462	47.055187	1.375968	-182.50162	-1165.4535	115.34018	-8.61833	8.61833	-1.25534	0.33422109	13600.029	5.7363777	1.1616837	-165.24825	-1136.3313	141.54562	-8.7466002	8.7466002	-1.50834	653.20996	335.45004	312.06357	639.82825	13.381746	546.78357	508.66364	23.386452	38.119919	0.51354086	0.47773853	0.97951388	0.020486131	0.83707166	0.77871382	379.46194	1.1552732	0.001952546	5.3702908	1.6162732	0.23730035	357.75
0	Clc1ccc2oc3CCC(C)(c4cc(oc4c3c2c1)C)c1ccccc1OC	197.5	11	0.45454547	0.83333331	6	3.208813	9.3630333	1754	56	20	49	68.088127	1.3895537	21	5	0.094339624	21	53	0	5	0.094339624	32	0	16.891653	14.533015	9.8456573	7.8498411	0	392.88199	28	0	24	1	0	0	0	3	0	0	32	19.465891	16.34457	13.508187	10.182488	0	0.40790597	6	162	1.4760182	1.7596184	-1.7596184	0.081290849	0.26115915	85.289658	57.586304	33.834076	0	0	0	0	90.932053	85.094337	0	0	0	0	7.5112681	0.9791497	0.5094763	0.020850288	0.020850288	0.49052373	0	352.73642	183.53766	7.5112681	7.5112681	176.71004	0	1.757	-1.7589999	1.757	-1.7589999	0.081388734	0.26151222	0.9791497	0.5094763	0.020850288	0.020850288	0.49052373	0	352.73642	183.53766	7.5112681	7.5112681	176.71004	0	0.081388734	0.26151222	19.933594	7.6018324	3.2600307	15.451543	5.8332458	2.4836106	3.219023	60.828651	29.125347	11.146028	0	0	0	0	20	0	0	0	0	295.49612	49.803867	0	6.94169	10.999887	0	0	0	17.268791	73.266968	0	160.68965	18.868406	111.04411	11.1772	19.014692	10.999887	0	22.51222	19.544178	178.88228	0	141.18454	35.509998	0.74757671	360.24768	525.54071	6.7820001	2.8275206	-203.53563	-1623.9192	1.06366	-8.2497902	8.2497902	-0.45798999	76.542786	12.279193	-3.1158955	49.326107	0.097970203	-4.1675658	0.77364653	8.3216295	0.88888538	5.7442389	52.442005	2.4813974	-203.12433	-1609.1246	-25.37265	-8.4724102	8.4724102	-0.68364	0.91426456	6811.1309	4.1636915	2.0859773	-189.17227	-1599.264	-19.54833	-8.3424101	8.3424101	-0.51229	623.89319	387.47693	236.41623	607.15143	16.741776	680.797	415.85617	151.0607	264.94083	0.62106293	0.37893704	0.97316563	0.026834361	1.0912076	0.66655028	393.71024	1.0463773	0.14732577	3.5422823	1.9358025	1.3596356	375.46875
0	O=C1CC2C(C)(C)CCCC2(C)C=2C(=O)C(O)=C(C(=O)C1=2)C(C)C	197.5	9	0.44444445	0.80000001	5	2.9034419	8.9337559	1092	53	0	50	65.542816	1.3108563	26	7	0.13461539	0	52	5	7	0.13461539	47	0	15.155087	13.483128	8.825614	7.9896345	0	330.42398	24	0	20	0	0	0	0	4	0	0	26	18.02458	14.02458	11.020397	8.7109957	0	0.43739632	5.7004399	138	2.0459948	1.7185937	-1.7185937	0.12653916	0.20717198	119.75304	2.2085397	8.458519	16.917038	18.782692	0	0	17.402626	102.4397	0	0	0	40.700764	7.7675405	0.79890889	0.50327539	0.14492789	0.20109111	0.49672458	0.056163222	267.17947	168.31062	48.468304	67.250992	166.11983	18.782692	1.726	-1.719	1.726	-1.719	0.12572421	0.20709714	0.79890889	0.50327539	0.14492789	0.20109111	0.49672458	0.056163222	267.17947	168.31062	48.468304	67.250992	166.11983	18.782692	0.12572421	0.20709714	18.781065	6.0205517	2.6441207	15.555362	4.9431667	2.1573472	3.2038646	55.744617	31.297382	9.101759	4	0	0	2	16	27.133842	0	0	0	221.31892	33.834076	27.133842	3.7083001	0	17.062834	71.586647	25.385227	8.8215923	14.800153	0	0	75.473625	166.63008	9.0385799	71.586647	0	34.206818	14.800153	0	75.473625	17.062834	166.63008	71.440002	0.71668231	334.43045	461.04666	3.079	3.1156051	-182.14087	-1500.0731	-137.83313	-10.01116	10.01116	-1.5623	75.349518	14.0178	1.7578512	48.198135	0.035212375	-6.5239859	1.8358991	8.3675947	0.31264287	2.894877	46.440285	3.2781284	-182.70091	-1477.2163	-112.15829	-10.05185	10.05185	-1.41234	0.47488654	3406.377	3.2107801	3.2583125	-171.10129	-1478.3756	-150.9342	-10.09051	10.09051	-1.50784	523.02057	350.38071	172.63988	418.78241	104.23817	604.75708	296.76794	177.74081	307.98914	0.66991764	0.33008239	0.80069965	0.19930032	1.1562778	0.5674116	344.99295	1.0067189	0.23629145	2.9775977	1.6850678	1.4474049	328.21875
0	ClC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O	197.5	6	0.33333334	0.5	4	2.4111421	7.7605844	370	31	6	20	35.21928	1.760964	4	2	0.095238097	6	21	3	2	0.095238097	12	0	9.1334114	5.1547008	4.9000387	2.9106836	0	259.04401	16	0	10	2	0	0	0	4	0	0	17	12.033015	6.0330157	7.4472647	3.9831634	0	0.56510133	5.0874629	86	2.3093104	1.5026976	-1.5026976	0.14463314	0.23897019	0	29.864891	9.0394926	0	37.565384	0	0	24.509808	59.163895	0	0	0	27.133842	15.535081	0.60439152	0.62295318	0.21038617	0.39560851	0.37704682	0.18522233	122.57809	126.34262	42.668922	80.234306	76.469765	37.565384	1.5	-1.5039999	1.5	-1.5039999	0.14466667	0.23869681	0.60439152	0.62295318	0.21038617	0.39560851	0.37704682	0.18522233	122.57809	126.34262	42.668922	80.234306	76.469765	37.565384	0.14466667	0.23869681	12.456747	4.3491125	1.8612126	10.763332	3.7186759	1.5789229	2.5015841	27.835173	7.128828	5.6911249	4	0	0	2	8	27.133842	0	0	0	104.23746	33.834076	27.133842	2.1659999	50.770454	11.375222	0	0	54.095581	7.0012131	0	35.286369	0	88.784142	5.7164602	47.724434	50.770454	0	23.859219	0	35.286369	11.375222	78.297287	74.599998	1.0036465	202.81239	258.10281	2.372	5.3859472	-145.83105	-724.26605	-102.10005	-9.3604498	9.3604498	-1.74194	48.017925	8.5507746	2.133867	35.623505	0.0000418	-7.2137508	1.7416831	2.1014204	0.12082952	0.000499422	33.489635	6.3445139	-144.46498	-715.41278	-118.14212	-9.2504597	9.2504597	-1.55931	0.81571823	2154.4424	2.8839033	4.4664674	-132.39987	-706.28107	-112.61921	-9.2651396	9.2651396	-1.60383	383.82086	154.32433	229.49654	234.34058	149.48027	231.48648	345.16278	75.172211	113.6763	0.40207383	0.59792614	0.61054677	0.38945323	0.60311073	0.89928097	210.46626	1.2819002	0.000000802	2.2590237	1.8324387	0.002023446	202.07812
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCC(=O)OCC)cc1NCC(=O)OCC	197.5	14	0.5	1	7	3.4896808	9.1263542	1779	37	6	44	79.853371	1.8148494	18	14	0.31818181	6	44	4	14	0.31818181	34	0	14.143541	8.9831276	7.5544848	3.7760208	1	370.31799	26	0	14	0	0	0	4	8	0	0	26	19.689871	9.7067423	12.294131	4.5303698	0	0.39124358	5.7004399	120	2.7469592	2.830508	-2.830508	0.10430791	0.11111259	25.592316	132.65117	17.238026	0	0	42.816101	0	49.750259	0	0	0	0	95.269722	5.0075121	0.61150265	0.40732357	0.27225196	0.38849735	0.59267646	0.1162454	225.23177	150.0275	100.27723	143.09334	218.29761	42.816101	2.8269999	-2.8310001	2.8269999	-2.8310001	0.1043509	0.1112681	0.61150265	0.40732357	0.27225196	0.38849735	0.59267646	0.1162454	225.23177	150.0275	100.27723	143.09334	218.29761	42.816101	0.1043509	0.1112681	24.038462	12.456747	8.2799997	18.636497	9.5523195	6.2998462	6.8469911	47.458275	29.257727	8.6622	2	0	0	2	10	27.133842	0	0	11.365152	183.20592	129.08481	0	1.4529999	0	65.683662	69.724205	180.60168	0	0	0	35.286369	0	77.679024	8.9996204	83.895439	0	101.87002	0	47.048492	35.286369	94.222603	66.652031	168.3	0.86449754	368.3251	428.36209	1.36	2.0271816	-235.25896	-1581.0653	-128.0938	-9.6887703	9.6887703	-0.91845	84.87394	33.857403	-5.0499458	32.448681	0.071446836	-1.5695952	1.4095169	3.560648	0.84494072	13.526241	37.498627	2.7584717	-236.02785	-1563.6417	-86.146622	-9.9607096	9.9607096	-1.2624	0.28590393	7871.4043	4.6104012	2.2550762	-213.74123	-1543.597	-152.10149	-9.8534002	9.8534002	-1.34876	622.71271	356.04031	266.67242	380.55438	242.15833	1006.5259	754.94958	89.367889	251.57634	0.5717569	0.42824307	0.61112356	0.38887647	1.6163568	1.2123562	378.52478	1.1688293	0.023628522	4.8986754	1.6713781	0.75300342	316.82812
0	O=[N+]([O-])c1ccc(NN=C(C)C=C(C)C#Cc2ccccc2)c([N+](=O)[O-])c1	197.5	16	0.5	1	8	3.7984159	9.1813831	2238	37	12	43	72.618759	1.6888084	16	9	0.20454545	12	44	4	12	0.27272728	27	1	14.670786	11.196153	7.8507915	5.9760675	0	364.36099	27	0	19	0	0	0	4	4	0	0	28	19.81119	13.242276	12.863081	8.5705166	0	0.39086518	5.8073549	130	1.679618	1.922099	-1.922099	0.15441296	0.13439853	42.264297	65.398994	6.6995511	8.6190128	0	13.399102	0	86.514969	68.381699	0	3.8753545	9.4210396	67.862099	0	0.75651598	0.6338138	0.20750709	0.24348401	0.36618617	0.035976913	281.75388	236.05516	77.283134	90.682236	136.38097	13.399102	1.92	-1.92	1.92	-1.92	0.15468749	0.13437501	0.78181171	0.6338138	0.18221137	0.21818829	0.36618617	0.035976913	291.17493	236.05516	67.862099	81.2612	136.38097	13.399102	0.15468749	0.13437501	23.280613	11.869978	8.0995131	15.699105	7.8720274	5.305057	4.577177	51.716686	20.663313	9.9504576	1	0	0	1	17	9.4210396	0	0	9.4210396	245.18349	94.660301	0	4.2888079	0	34.816208	0	135.93117	3.185575	19.848583	0	158.78867	0	74.922272	10.35595	14.171232	16.663008	101.87002	40.432297	26.158472	158.78867	2.7567475	66.652031	116.03	0.77544403	372.43613	469.87399	5.1960001	7.7217484	-206.06828	-1421.1464	178.535	-9.3385	9.3385	-1.56942	76.167976	14.982721	-10.301028	46.301819	0.005376233	-10.343601	1.5197076	4.8259177	2.7199724	8.5324345	56.602848	6.4088469	-206.47789	-1408.9404	164.2662	-9.1965103	9.1965103	-1.624	1.0866814	8225.2793	4.7512665	7.7098937	-186.97958	-1391.8615	124.07879	-9.3163404	9.3163404	-1.58758	644.11731	336.7262	307.39108	493.31268	150.80461	646.51428	590.19092	29.33511	56.32341	0.52277154	0.47722843	0.76587397	0.234126	1.0037214	0.9162786	381.64749	1.0597184	0.034421206	4.2930951	2.2574425	0.79649591	343.82812
0	I.S(CC)C(=NNc1ccccc1)C(N)=NNc1ccccc1	197.5	13	1	0	0	3.4737678	8.6106911	1227	27	12	43	71.281181	1.6577018	20	9	0.20930232	12	43	2	11	0.25581396	29	0	15.915745	9.4806099	7.9399743	4.7784739	0	441.341	23	0	16	0	0	1	5	0	0	1	23	15.62311	11.087576	10.792025	6.6734333	0	0.42622864	5.523562	102	0.000000123	1.9022748	-1.9022748	0.090577647	0.20001623	34.726032	42.653858	7.8321638	54.342228	0	0	0	59.696991	92.2771	73.00206	26.592789	0	0	6.6511192	0.98327917	0.64916217	0.016720835	0.016720835	0.35083783	0	391.12323	258.22006	6.6511192	6.6511192	139.55429	0	1.903	-1.901	1.903	-1.901	0.090383604	0.19989479	0.98327917	0.64916217	0.016720835	0.016720835	0.35083783	0	391.12323	258.22006	6.6511192	6.6511192	139.55429	0	0.090383604	0.19989479	21.043478	12.375	8.0808077	19.388729	11.357534	7.394568	9.5742674	55.245861	28.39414	10.885929	2	0	0	3	14	18.842079	0	0	36.584568	283.12662	33.265278	0	4.3196001	32.897186	39.226284	0	17.233564	0	33.326015	0	176.43184	0	140.93013	11.24518	0	33.326015	0	0	74.187141	176.43184	20.683392	135.41664	74.800003	0.93100393	397.77435	474.04849	6.237	3.3189592	-169.01695	-1106.7325	143.48029	-8.1644096	8.1644096	-0.30197999	76.704987	19.450043	2.6401796	41.917233	0.14728023	-3.1486614	-1.0852867	4.5932918	2.6086602	11.682428	39.277054	2.5679505	-170.51874	-1106.8339	127.99528	-8.6296701	8.6296701	-0.29186001	0.17902535	30301.918	8.2860575	3.1818123	-151.17413	-1072.9889	162.70378	-8.3445702	8.3445702	-0.97132999	776.06171	384.29398	391.76773	766.44116	9.6205702	731.3114	744.75049	7.473763	13.439035	0.49518481	0.50481516	0.98760337	0.012396656	0.94233668	0.95965368	420.46912	1.3481207	0.14731972	4.4479861	3.148834	1.7072371	327.375
0	O=C(N)NN=C(O)C=Cc1ccccc1	197.5	10	0.5	1	5	3.153569	7.4608922	446	15	6	26	44.183517	1.699366	11	6	0.23076923	6	26	3	8	0.30769232	17	0	7.9214778	5.5414519	4.2349868	2.8213673	0	205.217	15	0	10	0	0	0	3	2	0	0	15	11.096012	6.6817985	7.1815405	4.1329932	0	0.56650949	4.9068904	66	2.0351372	1.6903703	-1.6903703	0.19744453	0.20742834	0	29.857702	0	38.806568	10.324173	0	17.440542	14.463444	73.529427	9.4210396	0	17.442276	0	14.418659	0.73582351	0.5727632	0.14116257	0.26417652	0.42723683	0.12301393	166.07819	129.27484	31.860935	59.625648	96.428986	27.764715	1.6900001	-1.691	1.6900001	-1.691	0.19763313	0.20756948	0.73582351	0.5727632	0.14116257	0.26417652	0.42723683	0.12301393	166.07819	129.27484	31.860935	59.625648	96.428986	27.764715	0.19763313	0.20756948	13.066667	7.3024693	6.2222223	9.0711193	4.9230032	4.0944257	2.9771433	29.838722	12.983277	5.6610818	3	0	0	3	8	22.987961	0	0	27.163528	112.868	30.390074	13.566921	1.2395999	50.785416	9.644557	0	25.385227	3.185575	16.663008	0	105.85911	17.643185	23.862217	5.8258901	23.862217	16.663008	43.273457	3.185575	32.897186	105.85911	27.287741	0	87.709999	0.7601071	225.70383	269.98431	1.7130001	3.4251547	-116.72221	-609.98895	1.84931	-9.0256596	9.0256596	-0.52271003	38.646282	7.6461697	-6.06705	18.545122	0.013151428	-7.0057149	0.3283678	1.5353425	1.0482949	10.578128	24.612171	4.1966653	-117.02972	-608.26727	-12.38252	-9.1232996	9.1232996	-0.56952	0.50877553	2325.9087	3.3665857	4.2325892	-105.23363	-592.3584	-6.75314	-8.7922602	8.7922602	-0.70089	429.1698	245.50148	183.6683	304.46115	124.70863	414.89752	310.5831	61.833183	104.31441	0.57203811	0.42796186	0.70941889	0.29058111	0.96674442	0.72368354	232.59886	1.0644207	0.029049506	3.2060204	1.5603765	0.54643142	192.79688
0	Clc1ccc(cc1)C1Nc2[nH0]c([nH0][nH0]2C(N)=C1C(=O)OCC)C(F)(F)F	197.5	11	0.45454547	0.83333331	6	3.2445579	9.1424246	1556	44	11	39	81.057083	2.0783868	13	7	0.17073171	11	41	2	7	0.17073171	28	0	14.097133	8.5938578	7.8320255	3.8558242	0	387.74899	26	0	15	1	3	0	5	2	0	0	28	19.060114	9.654336	12.218564	4.9621086	0	0.41210872	5.8073549	140	1.8036535	2.46053	-2.46053	0.1845417	0.12672912	17.315905	50.163494	37.0476	0	15.681574	25.899061	9.0455017	45.466026	54.091755	9.4210396	41.408482	0.13689101	20.21804	2.503756	0.7762332	0.52754706	0.069606416	0.2237668	0.47245297	0.1541604	254.91431	173.24599	22.858686	73.484825	155.15314	50.626137	2.46	-2.4579999	2.46	-2.4579999	0.18455285	0.12693247	0.7762332	0.52754706	0.069606416	0.2237668	0.47245297	0.1541604	254.91431	173.24599	22.858686	73.484825	155.15314	50.626137	0.18455285	0.12693247	20.727041	8.1632652	4.3795042	16.549314	6.4554238	3.4394717	4.1089554	46.023308	24.414692	8.7984276	3	0	0	2	15	28.670536	0	0	23.425066	204.69063	55.274956	0	3.2407999	32.897186	60.981323	34.862103	20.926258	5.513495	3.185575	7.7595162	76.40126	3.9819686	119.25409	8.7444096	34.862103	80.105446	7.7595162	12.681039	58.635559	70.572739	28.671722	72.474655	95.059998	0.92494136	328.39914	419.21469	2.2467599	4.2351456	-242.93671	-1582.7858	-107.4986	-9.2736597	9.2736597	-1.01371	50.086662	12.708395	-0.87225628	34.373856	0.036042955	-2.1952755	-0.21151412	5.0727959	1.4289409	-1.8929127	35.246113	4.823215	-241.72162	-1574.8589	-145.5498	-9.7342701	9.7342701	-1.1756901	0.63387305	6774.6763	4.1799293	5.9150658	-217.38884	-1535.1343	-145.48999	-9.3541803	9.3541803	-1.40952	575.66241	268.51437	307.14804	513.83661	61.825802	660.54535	754.96991	38.633682	94.424561	0.46644416	0.53355587	0.8926006	0.1073994	1.1474526	1.3114803	350.98346	1.2747694	0.12985168	3.2499559	2.0367081	1.1711196	304.17188
0	O=[N+]([O-])c1cc2N3N(N3c3ccccc3)c2cc1CC(=NNc1ccccc1)c1ccccc1	197.5	16	0.5	1	8	3.7154794	9.9049883	3552	52	24	54	84.604156	1.5667436	20	7	0.11864407	24	59	2	8	0.13559322	33	0	18.074625	14.522061	10.900647	8.3438578	1	448.48599	34	0	26	0	0	0	6	2	0	0	39	23.070339	17.346724	16.70351	11.898979	0	0.35642579	6.2854023	190	1.1130621	2.0509536	-2.0509536	0.13471705	0.12595198	38.395081	103.3378	0	8.6190128	0	6.6995511	0	63.483059	135.90353	2.1991792	13.296394	0	33.931049	0	0.89989126	0.6130448	0.083601877	0.10010874	0.3869552	0.01650686	365.23407	248.81322	33.931049	40.6306	157.05144	6.6995511	2.05	-2.05	2.05	-2.05	0.13463415	0.12585366	0.89989126	0.6130448	0.083601877	0.10010874	0.3869552	0.01650686	365.23407	248.81322	33.931049	40.6306	157.05144	6.6995511	0.13463415	0.12585366	24.343195	10.77551	4.8382869	16.998371	7.4358516	3.3110554	3.7175694	67.299858	25.760139	12.729711	1	0	0	1	21	9.4210396	0	0	9.4210396	292.99802	77.427124	0	5.54527	8.6378088	27.730593	0	50.935009	6.37115	35.531414	0	299.93414	0	13.783738	13.37231	7.0856161	16.663008	59.572815	6.37115	31.671967	318.80255	2.7567475	0	79.239998	0.75380951	405.86465	594.95929	5.2820001	7.2535515	-237.49757	-1985.6925	262.17908	-8.3297596	8.3297596	-1.48392	161.57761	61.440479	-3.1862738	63.808895	0.13581498	-4.2945423	-24.300295	38.409645	0.50147766	22.083063	66.995171	6.3127685	-237.86818	-1965.8431	214.77872	-8.8366003	8.8366003	-1.4916199	1.1525143	10849.891	4.9185629	7.9897075	-214.26346	-1937.3964	211.89458	-8.48246	8.48246	-1.66748	734.01843	409.50046	324.51797	679.36194	54.656471	839.47595	665.26184	84.982491	174.21411	0.55788851	0.44211146	0.925538	0.074461982	1.1436715	0.9063285	466.47049	1.0630779	0.076965153	4.7504778	2.1851375	1.3179058	421.875
0	O=C(OC)C1=C(NC(C)=C(C(=O)OC)C1c1ccccc1)C	197.60001	8	0.5	1	4	2.8143754	8.6932068	926	38	6	41	61.462143	1.4990766	19	9	0.21428572	6	42	4	9	0.21428572	32	0	13.097095	10.964102	6.9097023	4.7767091	0	301.34198	22	0	17	0	0	0	1	4	0	0	23	16.275656	12.154336	10.506437	6.3045306	0	0.4530769	5.523562	110	2.3256207	1.8069355	-1.8069355	0.16140267	0.17429592	97.669197	46.919247	8.6190128	0	0	29.416998	0	39.703896	61.274521	0	0	0	27.270733	5.0075121	0.80468839	0.421857	0.10218479	0.19531159	0.578143	0.093126804	254.18587	133.25665	32.278244	61.695244	182.62445	29.416998	1.8099999	-1.808	1.8099999	-1.808	0.16132596	0.17422566	0.80468839	0.421857	0.10218479	0.19531159	0.578143	0.093126804	254.18587	133.25665	32.278244	61.695244	182.62445	29.416998	0.16132596	0.17422566	18.340265	8.203125	3.9256198	13.861401	6.1106944	2.8936627	3.8501265	46.897068	27.178932	8.4136162	2	0	0	1	13	27.133842	0	0	5.6825762	218.01039	47.823612	0	2.2674	18.01075	15.490929	69.724205	0	3.185575	82.652382	4.4107962	88.215919	0	66.652031	8.1750698	69.724205	0	18.01075	19.481016	0	88.215919	15.490929	137.41977	64.629997	0.73166305	315.8811	411.85895	2.5580001	3.3065956	-170.26633	-1222.7639	-117.69806	-8.5766201	8.5766201	-0.17117999	58.098839	10.064443	-1.4378785	40.584866	0.014127602	-3.0985863	0.1569656	4.4013381	0.32193512	2.8770988	42.022747	2.7056277	-170.75691	-1209.879	-111.92706	-8.8143396	8.8143396	-0.25661999	0.25910151	3004.1592	3.1574147	3.101398	-158.00327	-1200.8217	-120.66028	-8.6293402	8.6293402	-0.24151	544.5752	396.27203	148.30318	492.30167	52.273567	717.25238	268.13214	247.96887	449.12027	0.72767186	0.27232817	0.90401036	0.095989615	1.317086	0.49236932	334.64279	1.0233412	0.3861576	2.4148862	2.3495717	1.5006485	294.46875
0	OC1(C#C)CCC2C3CCC4CC5(OCCO5)CCC4(C)C3CCC21C	198	12	0.5	1	6	3.2685428	9.1085644	1489	57	0	60	72.642883	1.2107148	34	4	0.0625	0	64	0	5	0.078125	63	1	16.428637	15.164926	10.839581	9.6303759	0	358.522	26	0	23	0	0	0	0	3	0	0	30	18.208897	15.794683	12.359468	10.152361	0	0.43230852	5.9068904	160	1.4080353	1.8127902	-1.8127902	0.11661959	0.20740831	136.83344	46.96413	4.2653861	1.1085443	10.324173	0	0	60.909191	53.303848	25.854858	0	0	0	12.775052	0.93444026	0.43379563	0.036257882	0.06555973	0.56620437	0.029301848	329.23941	152.84296	12.775052	23.099226	199.49567	10.324173	1.814	-1.811	1.814	-1.811	0.11631753	0.2076201	0.93444026	0.43379563	0.036257882	0.06555973	0.56620437	0.029301848	329.23941	152.84296	12.775052	23.099226	199.49567	10.324173	0.11631753	0.2076201	18.055555	5.7600002	2.2936287	17.130699	5.453043	2.168016	3.5928628	65.556961	41.001038	10.070296	3	0	0	1	23	5.0075121	0	0	0	300.36993	0	13.566921	4.136508	25.385227	0	21.999775	58.883091	49.131367	0	0	0	169.81564	66.652031	10.01448	21.999775	25.385227	17.643185	17.030573	0	169.81564	73.340698	66.652031	38.689999	0.68377382	352.33862	524.32837	5.4640002	2.2757897	-189.7126	-1707.2394	-123.22359	-10.02431	10.02431	1.73072	102.4454	16.169119	-2.7371664	43.425156	0	-3.1405096	0.49442986	10.72426	0.10064809	31.632431	46.162323	2.175806	-190.27332	-1679.4307	-66.444862	-10.57231	10.57231	1.62747	0.45589021	5716.4375	3.9930506	2.0031922	-179.12021	-1682.0087	-110.9074	-10.34986	10.34986	1.6454	590.43036	457.02295	133.40739	543.75024	46.680096	829.03961	241.60078	323.61557	587.43884	0.77405059	0.22594942	0.92093885	0.079061136	1.4041277	0.40919438	391.91623	0.95379341	0.1571615	3.5471017	1.5681201	1.4061989	375.89062
0	Cl.O1COc2cc(ccc12)C=NC	198	7	1	0	0	2.5652335	6.837441	197	14	6	23	40.29332	1.7518834	10	2	0.086956523	6	23	1	3	0.13043478	16	0	8.0049629	5.5165076	3.71772	2.0267091	0	199.63699	13	0	9	1	0	0	1	2	0	0	13	8.3889055	6.2675848	5.8981781	2.8745749	0	0.6193822	4.7004399	60	0.0000000393	1.1739825	-1.1739825	0.13631468	0.26836115	52.780762	25.592316	24.890404	21.201273	0	0	0	26.718348	12.254904	36.07946	0	0	5.6825762	5.0075121	0.94914508	0.40789589	0.050854921	0.050854921	0.59210408	0	199.51747	85.742798	10.690088	10.690088	124.46475	0	1.1720001	-1.173	1.1720001	-1.173	0.13651878	0.2685422	0.94914508	0.40789589	0.050854921	0.050854921	0.59210408	0	199.51747	85.742798	10.690088	10.690088	124.46475	0	0.13651878	0.2685422	11.076923	5.0242214	2.4793389	9.4767551	4.2377696	2.0661604	3.0892541	27.39193	16.50407	5.3579054	1	0	0	0	8	5.6825762	0	0	0	173.31013	21.924551	0	2.266	21.999775	0	17.214357	22.984112	3.185575	49.682716	0	52.929554	0	62.98835	5.3048	0	38.785305	0	13.672431	0	52.929554	22.984112	102.61304	30.82	0.80584866	210.20755	247.73511	2.6830001	1.0057619	-108.86514	-504.2829	-40.93071	-8.9509001	8.9509001	-0.33313	33.958668	7.3200183	0.79092056	20.339512	0.0000439	-2.7197649	0.58742207	4.0386357	2.7142949	1.6730371	19.548592	1.5344377	-108.30693	-503.00174	-46.69862	-9.0086498	9.0086498	-0.57249999	0.18874811	3388.9624	4.1201487	1.0595952	-99.122879	-491.49658	-44.479118	-8.9716597	8.9716597	-0.42460999	439.54236	252.21985	187.32251	398.02502	41.517342	295.60165	219.72931	64.897339	75.87236	0.57382375	0.42617625	0.90554416	0.094455838	0.67252147	0.49990472	229.64284	1.0779353	0.011717394	3.5582349	1.2531399	0.38516796	185.20312
0	s1c2sc(c(N=C3SCCS3)c2c(N=C2SCCS2)c1C(=O)OCC)C(=O)OCC	198	12	0.5	1	6	3.3334956	9.5754976	2303	44	8	48	92.451126	1.9260651	18	10	0.19607843	9	51	4	12	0.23529412	38	0	21.11853	11.24264	14.815569	4.1642137	0	518.74799	30	0	18	0	0	0	2	4	0	6	33	21.087212	12.016144	14.617723	4.7475467	0	0.37824166	6.044394	158	1.5613564	2.203496	-2.203496	0.12934248	0.1417471	113.00265	60.363232	21.303349	39.521236	0	29.416998	0	37.495354	79.042473	6.1606631	0	11.365152	27.133842	5.0075121	0.83033645	0.3866919	0.10122207	0.16966355	0.61330807	0.068441473	356.88895	166.205	43.506508	72.923508	263.60745	29.416998	2.2049999	-2.2019999	2.2049999	-2.2019999	0.1292517	0.14168938	0.83033645	0.3866919	0.10122207	0.16966355	0.61330807	0.068441473	356.88895	166.205	43.506508	72.923508	263.60745	29.416998	0.1292517	0.14168938	23.168043	10.744802	5.1679688	24.916723	11.585159	5.5821581	9.6221399	66.490273	41.745728	13.108926	4	0	0	0	18	38.498993	0	0	0	309.37418	69.126961	0	5.3392	0	15.490929	21.999775	110.78677	50.441235	33.57106	0	2.5729644	0	263.59906	13.5641	69.724205	33.57106	0	2.7168026	8.0864592	0	126.2777	258.08557	77.32	0.93096823	429.81247	557.21344	5.5479999	0.15770225	-234.76253	-1881.0236	-66.360321	-8.1512499	8.1512499	-0.79800999	47.444443	25.352089	-5.5034614	18.233345	0.11377814	-1.9503567	-3.0601707	4.6667438	0.49440628	2.1386552	23.736807	0.87080479	-244.22829	-1880.8127	-105.74605	-9.0038204	9.0038204	-1.1342	0.62666619	8772.6777	4.112329	0.95447475	-217.85007	-1822.0969	-34.951199	-8.7954397	8.7954397	-1.35465	728.04767	517.62592	210.42172	660.69659	67.351097	1141.3652	463.34866	307.20419	678.01654	0.71097809	0.28902191	0.90749079	0.092509188	1.5677067	0.63642627	469.62622	1.2271706	0.20761958	3.9440184	2.7504306	1.7971035	422.71875
0	O=C1Oc2ccccc2C(NC)=C1	198	6	0.33333334	0.5	4	2.389801	7.1217313	226	19	6	22	34.358891	1.5617677	9	2	0.086956523	6	23	2	2	0.086956523	15	0	7.203248	5.8867512	4.0170732	2.6547005	0	175.187	13	0	10	0	0	0	1	2	0	0	14	9.2591486	6.8449349	6.3088617	3.7996597	0	0.64772749	4.8073549	66	2.0523736	1.0359077	-1.0359077	0.28292102	0.28039831	33.959152	29.78545	8.6190128	0	0	14.708499	0	35.493591	36.764713	0	0	0	16.207567	0	0.82387817	0.50396997	0.092330828	0.1761218	0.49603003	0.083790973	144.62192	88.465874	16.207567	30.916067	87.072113	14.708499	1.035	-1.035	1.035	-1.035	0.28309178	0.28019324	0.82387817	0.50396997	0.092330828	0.1761218	0.49603003	0.083790973	144.62192	88.465874	16.207567	30.916067	87.072113	14.708499	0.28309178	0.28019324	9.5510206	4.0221605	1.92	6.45082	2.6169817	1.2097924	1.2985907	26.305138	13.372863	4.9455905	1	0	0	1	7	13.566921	0	0	5.6825762	115.15047	32.370327	0	1.1659	29.010639	7.7454643	23.862217	0	3.185575	32.897186	0	90.972672	0	5.2434282	4.9113698	23.862217	10.999887	18.01075	8.4290028	2.7567475	88.215919	7.7454643	32.897186	38.330002	0.7457425	175.53799	234.91621	1.901	6.6811604	-97.618179	-501.39661	-18.35453	-9.0283203	9.0283203	-0.66289002	44.736835	15.624483	-0.15353593	26.600323	0.000633777	-2.9439454	0.20643979	2.1638608	0.059729729	0.14109716	26.753859	5.6681113	-97.851746	-499.42725	-35.779579	-9.09799	9.09799	-0.81621999	0.71007335	1133.7074	2.5438972	5.5791311	-89.873291	-489.45886	-40.866692	-9.1534901	9.1534901	-0.85857999	363.05942	214.21053	148.84888	292.37192	70.6875	221.7079	154.05858	65.361649	67.649307	0.59001511	0.40998492	0.80530047	0.19469954	0.61066562	0.42433438	188.6747	0.99821651	0.011877672	2.4706702	1.6613649	0.26926532	175.5
0	O=[N+]([O-])c1ccc(NC(=O)c2ccccc2)cc1	198	11	0.45454547	0.83333331	6	3.2419651	8.0024271	680	24	12	28	46.526054	1.6616447	10	4	0.13793103	12	29	2	4	0.13793103	15	0	9.3681107	7.1961522	5.27493	3.9820509	0	242.23399	18	0	13	0	0	0	2	3	0	0	19	12.957819	8.6733618	8.6647034	5.7828231	0	0.52150291	5.2479277	88	1.7109121	1.4524603	-1.4524603	0.18675394	0.22178808	33.4179	42.416508	0	8.6190128	0	19.649082	0	49.019615	36.764713	0	0	0	47.497971	0.13689101	0.71672505	0.5617137	0.20054951	0.28327495	0.4382863	0.082725421	170.23775	133.41919	47.634861	67.283943	104.1025	19.649082	1.4529999	-1.451	1.4529999	-1.451	0.18651067	0.22191592	0.71672505	0.5617137	0.20054951	0.28327495	0.4382863	0.082725421	170.23775	133.41919	47.634861	67.283943	104.1025	19.649082	0.18651067	0.22191592	14.409972	6.9632001	4.2666669	9.586792	4.5096192	2.7084799	2.4018211	34.153931	13.80607	6.6628079	1	0	0	1	11	13.566921	0	0	5.6825762	148.51303	60.279682	0	2.8471	0	30.35515	0	50.935009	27.047791	0	0	158.78867	0	5.513495	6.7491598	30.947832	0	50.935009	3.185575	23.524246	158.78867	5.2587838	0	74.919998	0.78230602	237.52168	309.64099	2.7939999	8.6856422	-137.6013	-764.44421	22.85074	-9.5520897	9.5520897	-1.09061	55.536041	8.7237358	-3.4725063	41.28426	0.000240966	-6.4449134	1.8537102	3.6717069	1.4364767	0.002384788	44.756767	7.8057561	-137.87228	-760.25208	31.602409	-9.9112501	9.9112501	-1.12173	1.3749746	3737.0178	3.9277608	8.6664257	-125.59064	-745.05304	5.9147	-9.4628601	9.4628601	-1.16698	456.28137	235.64368	220.6377	334.05392	122.22745	342.39026	320.14529	15.005981	22.244967	0.51644379	0.48355621	0.73212266	0.26787737	0.75039279	0.70164007	251.33269	1.0692445	0.00000456	3.7582848	1.427299	0.008022723	226.54688
0	O=[N+]([O-])c1ccc(NN=C2C(C)=CCC2C)c([N+](=O)[O-])c1	198	10	0.5	1	5	3.2104418	8.4899387	967	31	6	35	62.116219	1.7747492	14	6	0.16666667	6	36	4	7	0.19444445	26	0	11.568492	8.0938578	6.3339548	4.4592309	0	290.27899	21	0	13	0	0	0	4	4	0	0	22	15.568549	8.9996357	9.8967543	5.6041903	0	0.46827638	5.4594316	106	1.8998598	1.6689115	-1.6689115	0.17783867	0.1547879	50.643379	44.072067	6.6995511	8.6190128	0	13.399102	0	41.912434	31.002581	0	13.296394	0	67.862099	0	0.70717382	0.5552066	0.24454226	0.29282618	0.4447934	0.048283901	196.24542	154.0735	67.862099	81.2612	123.43311	13.399102	1.67	-1.668	1.67	-1.668	0.17784432	0.15467626	0.70717382	0.5552066	0.24454226	0.29282618	0.4447934	0.048283901	196.24542	154.0735	67.862099	81.2612	123.43311	13.399102	0.17784432	0.15467626	17.355371	7.5130072	4.260355	12.677401	5.3943815	3.0186589	3.2565114	39.823101	18.476898	7.3531113	1	0	0	1	11	9.4210396	0	0	9.4210396	150.33252	94.660301	0	3.257	0	34.816208	0	101.87002	4.4107962	19.848583	0	70.572739	18.868406	74.922272	7.83465	14.171232	16.663008	106.28081	3.185575	26.158472	89.441139	2.7567475	66.652031	116.03	0.82276887	277.50662	352.80746	2.73	8.6353178	-171.67096	-1079.9463	74.829811	-9.1183395	9.1183395	-1.57546	60.44125	21.815495	-9.5313501	31.881142	0.006966446	-7.9653683	0.94136667	3.7982123	2.6106775	1.9980681	41.412491	7.3664289	-172.10304	-1072.4839	92.954247	-9.7469902	9.7469902	-1.58508	1.1522763	4161.2402	3.7862003	8.5792074	-154.93118	-1053.713	44.487251	-9.08916	9.08916	-1.61239	496.7912	277.80011	218.9911	342.39786	154.39334	463.92615	365.27716	58.808987	98.648994	0.55918884	0.44081116	0.68921882	0.31078115	0.93384534	0.735273	291.43164	1.1097883	0.029726358	3.423969	1.8551553	0.59033793	261.5625
0	O=C1CC2CC(O)CCC2(C)C2CCC3(C)C(CCC3O)C12	198	10	0.5	1	5	2.9304628	8.6576719	889	47	0	52	63.750637	1.2259738	30	4	0.07272727	0	55	1	4	0.07272727	54	0	13.923632	12.620955	9.2489624	8.5284405	0	306.44598	22	0	19	0	0	0	0	3	0	0	25	15.698306	12.698306	10.359844	8.6277933	0	0.47938794	5.643856	132	1.6723584	1.5593213	-1.5593213	0.13454576	0.25124809	119.60135	18.34063	8.458519	0	20.648346	0	0	60.909191	37.495354	0	0	0	13.566921	15.535081	0.83110023	0.43287799	0.098799758	0.1688998	0.56712198	0.070100039	244.80505	127.50655	29.102001	49.750347	167.04884	20.648346	1.5599999	-1.559	1.5599999	-1.559	0.13461539	0.25144324	0.83110023	0.43287799	0.098799758	0.1688998	0.56712198	0.070100039	244.80505	127.50655	29.102001	49.750347	167.04884	20.648346	0.13461539	0.25144324	15.5232	4.9970255	2.0424616	14.877172	4.7789783	1.9503583	3.2317133	55.849789	33.754211	8.4958544	3	0	0	2	18	13.566921	0	0	0	211.03606	8.458519	27.133842	2.9298999	50.770454	5.6876111	36.799515	0	17.643185	0	0	0	150.94725	66.652031	8.4130602	23.862217	50.770454	17.643185	12.937299	0	150.94725	5.6876111	66.652031	57.529999	0.69537866	294.55539	440.68939	2.651	2.7411294	-165.21301	-1367.2163	-182.08669	-10.0695	10.0695	0.94831002	77.137337	15.197857	-0.51094568	38.604137	0.076943301	-3.8492506	0.17583928	8.6112881	0.025922906	14.471268	39.115086	2.3300529	-165.74112	-1343.1788	-125.92467	-10.44062	10.44062	0.73873001	0.61873686	3687.719	3.4689813	2.674237	-155.99271	-1351.0115	-169.8838	-10.30528	10.30528	0.88200998	504.7634	389.88028	114.88313	394.55328	110.21011	608.21326	179.1028	274.99716	429.11044	0.77240205	0.22759797	0.78165984	0.21834013	1.2049471	0.35482523	326.47397	0.96594483	0.1281648	3.1760638	1.5299805	1.1370343	317.25
0	O=C(OC1OC(CO)C(O)C(O)C1O)C1(C)CCCC2(C)C3CCC4CC3(CC4(OC3OC(CO)C(O)C(O)C3O)CO)CCC12	198	19	0.47368422	0.89999998	10	4.0095162	10.754057	7632	102	0	98	138.51573	1.4134258	52	19	0.18446602	0	103	1	19	0.18446602	102	0	26.556999	20.490835	16.808868	12.284406	1	660.75397	46	0	32	0	0	0	0	14	0	0	51	33.396614	20.568186	21.697145	12.323081	0	0.2787188	6.6724253	266	1.2139686	5.658246	-5.658246	0.047843855	0.069344133	115.16542	113.10005	39.239429	22.309816	92.917557	14.708499	0	69.610504	46.196667	0	0	0	16.070677	77.419128	0.66852921	0.34495461	0.15408602	0.33147082	0.65504539	0.17738479	405.62189	209.29698	93.489807	201.11586	397.44077	107.62605	5.6659999	-5.6560001	5.6659999	-5.6560001	0.047829155	0.069306932	0.66852921	0.34495461	0.15408602	0.33147082	0.65504539	0.17738479	405.62189	209.29698	93.489807	201.11586	397.44077	107.62605	0.047829155	0.069306932	35.813148	12.956573	5.5931201	35.106773	12.695292	5.4786186	9.6889286	102.22124	65.468765	15.713139	13	0	0	9	31	21.07819	0	0	0	370.97955	17.212255	122.10229	-1.71	228.46704	7.7454643	136.66397	62.778774	13.232388	0	0	0	169.81564	66.652031	15.51982	67.861771	228.46704	13.232388	68.8022	0	169.81564	70.524239	66.652031	236.06	0.7934339	606.73773	832.77759	-0.995	3.8481369	-403.44485	-4501.6685	-664.03857	-9.0255299	9.0255299	0.56994998	371.4064	137.74586	8.1688919	124.17599	0.010813278	-6.2323785	2.6907742	37.226696	5.2623715	69.556252	116.0071	6.1236372	-404.75928	-4418.5903	-413.11691	-9.6930199	9.6930199	1.01735	1.8041362	17209.416	5.1034417	5.536406	-377.54999	-4431.5376	-594.86713	-9.0686903	9.0686903	0.49987	848.00165	630.19873	217.80289	531.14313	316.85852	3570.7061	1231.8931	412.39587	2338.813	0.74315745	0.25684252	0.62634677	0.3736532	4.2107301	1.4527013	623.80853	1.1139628	0.1341798	4.2014546	2.5511942	1.5390164	593.15625
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1	198	14	0.5	1	7	3.5778072	9.0801744	1781	41	17	42	75.48069	1.7971592	16	6	0.13333334	17	45	1	6	0.13333334	27	0	14.973462	10.196153	8.8143873	4.1814094	0	368.42099	26	0	17	0	0	0	6	2	0	1	29	18.258783	11.698306	12.524878	5.932653	0	0.42228913	5.8579812	142	1.3301958	1.8787043	-1.8787043	0.14467497	0.14916097	59.010216	42.416508	13.741035	11.190562	13.166624	6.6995511	0	73.195724	68.780235	18.842079	0	3.8753545	33.931049	0	0.83275986	0.57597524	0.10963178	0.16724013	0.42402479	0.057608344	287.17636	198.62444	37.806404	57.672577	146.2245	19.866175	1.876	-1.878	1.876	-1.878	0.14498934	0.14909478	0.83275986	0.57597524	0.10963178	0.16724013	0.42402479	0.057608344	287.17636	198.62444	37.806404	57.672577	146.2245	19.866175	0.14498934	0.14909478	19.322235	8.1632652	4.0775623	14.768619	6.1675801	3.0552518	3.5033321	51.692688	25.647312	9.8593464	2	0	0	1	15	18.842079	0	0	9.4210396	231.14822	71.68734	0	3.1348	3.1243138	60.076431	0	50.935009	3.185575	66.487457	0	146.65897	2.3471277	37.733036	10.09521	7.0856161	35.102585	54.752399	5.5327024	28.915218	141.14548	0	98.013916	91.800003	0.81175911	344.84894	453.8551	3.497	12.714692	-193.65234	-1357.6444	194.16843	-8.6856298	8.6856298	-1.17896	83.009521	20.412159	-0.89351904	48.113358	0.041945599	-6.542367	0.35365233	6.5584269	0.47293618	7.5299797	49.006878	11.795427	-195.53172	-1355.0875	153.31361	-8.95364	8.95364	-1.36364	1.460031	8022.2285	4.6663289	12.495705	-173.50223	-1319.8903	148.48656	-8.6359501	8.6359501	-1.3386199	612.10028	315.86401	296.23624	512.16693	99.933311	592.56091	556.33167	19.627789	36.229259	0.51603317	0.48396686	0.83673704	0.16326298	0.9680782	0.90888977	365.85059	1.1282871	0.08774025	4.5425158	1.55071	1.3455377	326.53125
0	S1C2=NC=C(C(=N)N2N=C1C(F)(F)F)C(=O)OCC	198	10	0.5	1	5	3.0541291	8.1969376	693	30	0	26	59.275734	2.2798359	7	5	0.18518518	0	27	5	6	0.22222222	22	0	10.301232	5.2844572	5.8370228	1.7457819	0	292.241	19	0	9	0	3	0	4	2	0	1	20	14.206742	5.8009648	8.8415537	2.0706968	0	0.5023343	5.321928	100	2.0256188	1.9778755	-1.9778755	0.22370957	0.15753342	29.542074	27.747452	2.2085397	32.9762	8.6756124	14.708499	9.0455017	38.508297	0	0	45.146946	5.6825762	25.763725	2.503756	0.72627974	0.48495194	0.13999493	0.27372023	0.51504803	0.1337253	176.1295	117.6053	33.950058	66.379669	124.90388	32.429615	1.977	-1.978	1.977	-1.978	0.22357106	0.15773508	0.72627974	0.48495194	0.13999493	0.27372023	0.51504803	0.1337253	176.1295	117.6053	33.950058	66.379669	124.90388	32.429615	0.22357106	0.15773508	15.39	5.7800002	3.1911356	12.00365	4.4410424	2.4232633	2.805722	31.08255	19.715448	6.0768313	4	0	0	1	9	28.670536	0	0	0	138.507	50.245056	17.742489	1.4768699	0	22.649677	34.862103	20.926258	0	36.634113	0	48.886322	0	110.4259	6.27987	34.862103	81.330666	39.431484	3.185575	0	17.214357	32.814629	65.545555	78.110001	1.0163298	242.50917	287.54544	2.29476	4.2332597	-189.28894	-990.69995	-73.140549	-9.2775898	9.2775898	-1.84561	35.461296	14.503509	-1.4778011	19.915607	0.002586374	-0.66238147	-0.36117986	2.2146719	0.94241214	-0.81389803	21.393408	4.7551146	-190.30974	-990.49628	-141.39665	-9.7723904	9.7723904	-1.92694	0.85542697	3940.3237	3.6719384	4.4250727	-169.80208	-949.34784	-124.53091	-9.3415298	9.3415298	-1.98438	451.25763	209.25603	242.0016	366.44284	84.814781	413.69916	478.67917	32.745583	64.980019	0.46371743	0.5362826	0.81204796	0.18795203	0.91676933	1.0607669	249.96124	1.3854388	0.032286961	3.724148	1.1781492	0.66917622	210.9375
0	O=[N+]([O-])c1ccc2c(c1)C(=O)NC2=O	198	7	0.42857143	0.75	4	2.5766551	7.3205919	283	21	6	18	33.058651	1.8365917	4	1	0.052631579	6	19	3	1	0.052631579	10	0	6.8122578	4.2320509	3.7350373	2.2380338	0	192.12999	14	0	8	0	0	0	2	4	0	0	15	10.292529	5.0080719	6.5922241	3.1329932	0	0.61744827	4.9068904	74	2.0463824	1.3821801	-1.3821801	0.19671418	0.20905103	24.509808	21.241272	0	8.6190128	0	32.598614	0	12.254904	0	0	0	0	61.201782	0	0.41530207	0.4578869	0.38149685	0.58469796	0.54211313	0.20320109	66.624992	73.456688	61.201782	93.800392	86.968704	32.598614	1.383	-1.381	1.383	-1.381	0.1966739	0.20926864	0.41530207	0.4578869	0.38149685	0.58469796	0.54211313	0.20320109	66.624992	73.456688	61.201782	93.800392	86.968704	32.598614	0.1966739	0.20926864	10.515555	3.8677685	1.8834721	6.9443893	2.462918	1.1661065	1.2216759	22.155172	8.2048283	4.4272871	2	0	0	1	6	27.133842	0	0	5.6825762	55.870598	66.529663	0	0.47839999	18.01075	17.603184	0	50.935009	54.095581	0	0	52.929554	0	2.7567475	4.4893098	54.810047	0	68.945755	6.37115	2.7567475	52.929554	10.517568	0	91.989998	0.93095696	160.42538	206.37903	0.84600002	2.8130486	-120.14336	-560.83771	-18.48267	-11.29886	11.29886	-2.1303	33.522869	16.912769	-7.7296963	12.610621	0.000149065	-8.8124561	0.45187542	1.8953372	0.24518251	1.6521187	20.340319	2.8513339	-120.45824	-558.93109	-26.56834	-11.05457	11.05457	-2.2095499	0.80613524	1432.8274	2.7308595	2.9603775	-108.6424	-543.09686	-50.254471	-10.7971	10.7971	-2.14926	338.36624	171.23643	167.12982	142.98082	195.38544	236.81999	230.80627	4.1066165	6.0137105	0.50606829	0.49393171	0.4225623	0.5774377	0.69989246	0.68211967	175.06886	1.2580643	0.000000045	2.2760313	1.4875311	0.000482991	152.71875
0	O=C1N(N=C(N1C(=O)N)C1CCCCC1)c1ccccc1	198	10	0.5	1	5	3.034874	8.5173464	876	33	6	39	62.468678	1.601761	18	4	0.097560972	6	41	3	4	0.097560972	32	0	11.735124	8.9996357	7.2544193	5.0158553	0	286.33499	21	0	15	0	0	0	4	2	0	0	23	14.819627	9.957819	10.18154	5.9663267	0	0.48250595	5.523562	110	1.7260739	1.8653225	-1.8653225	0.1926858	0.18826665	46.919247	28.026482	11.190562	17.238026	0	0	34.881084	41.912434	62.868652	9.4210396	0	27.133842	0	6.6511192	0.76011235	0.51699901	0.11802916	0.23988768	0.48300096	0.12185851	217.57645	147.98709	33.784962	68.666046	138.2554	34.881084	1.868	-1.865	1.868	-1.865	0.19218415	0.18820375	0.76011235	0.51699901	0.11802916	0.23988768	0.48300096	0.12185851	217.57645	147.98709	33.784962	68.666046	138.2554	34.881084	0.19218415	0.18820375	15.879017	7.0507812	3.3471074	11.598983	5.062501	2.3715806	2.7961838	44.406273	24.893726	7.8622289	3	0	0	1	11	36.554882	0	0	17.742489	160.29349	52.771198	0	2.9010999	35.898979	15.112146	0	0	4.4107962	16.663008	0	88.215919	94.342026	50.481178	7.9749398	47.724434	19.787321	7.4125876	0	35.653934	182.55795	11.987832	0	79	0.74875456	286.24249	382.41501	2.747	0.34901863	-157.6411	-1091.9009	11.36454	-8.8421803	8.8421803	-0.19058	53.961662	22.263887	-9.2482433	28.433641	0.034244694	-2.7251182	0.1238575	3.4942644	0.87705231	-0.38823199	37.681885	3.1398835	-158.08736	-1083.6409	-27.073561	-8.9385796	8.9385796	-0.048390001	0.22925223	3517.0508	3.5047102	0.85511929	-142.69238	-1063.6819	-24.791599	-8.9766302	8.9766302	-0.31009999	511.26822	343.73083	167.5374	435.12537	76.142876	642.08917	312.45724	176.19344	329.63196	0.67231017	0.32768983	0.85107058	0.14892942	1.2558753	0.6111415	304.38815	1.0346341	0.063366793	3.3488586	2.0047734	0.84300023	276.75
0	O=[N+]([O-])c1ccc(cc1)C=Cc1ccc(N)cc1[N+](=O)[O-]	198	12	0.5	1	6	3.3929741	8.4586067	1040	30	12	32	55.888397	1.7465124	11	5	0.15151516	12	33	3	6	0.18181819	18	0	10.800923	7.6961522	5.9362702	4.4700847	0	285.259	21	0	14	0	0	0	3	4	0	0	22	15.405413	9.2507124	9.9692345	6.4158163	0	0.46827638	5.4594316	104	1.7552041	1.6475011	-1.6475011	0.16974413	0.1833553	43.464264	48.65308	17.238026	0	0	13.399102	0	63.483059	12.254904	0	0	0	67.862099	6.6511192	0.67798352	0.55035925	0.27293652	0.32201648	0.44964078	0.049079943	185.09334	150.25117	74.513214	87.912315	122.75447	13.399102	1.65	-1.647	1.65	-1.647	0.16969697	0.18336369	0.67798352	0.55035925	0.27293652	0.32201648	0.44964078	0.049079943	185.09334	150.25117	74.513214	87.912315	122.75447	13.399102	0.16969697	0.18336369	17.355371	8.0222225	5	11.705837	5.2937498	3.2441165	2.9508464	38.482723	13.877277	7.4744377	0	0	0	1	13	0	0	0	17.742489	154.7496	87.960747	0	3.2556	32.897186	14.171232	0	101.87002	6.37115	0	0	123.50229	35.286369	8.2702427	7.95332	14.171232	0	101.87002	6.37115	8.2702427	156.39948	35.286369	0	117.66	0.81671536	273.00565	349.27588	3.743	9.7829189	-166.47073	-982.32159	71.86113	-9.3459501	9.3459501	-1.3011	77.18631	10.600489	-3.1014102	40.49118	0.018175162	-9.1817789	1.2185236	3.516531	0.56993234	21.341412	43.59259	9.2570858	-166.8085	-975.72388	94.020088	-9.6575804	9.6575804	-1.43555	1.9065937	5086.5151	4.2227025	9.347311	-151.02975	-957.28864	46.745419	-9.4001303	9.4001303	-1.42672	507.61404	269.34482	238.26921	332.65158	174.96246	444.41895	392.42938	31.075605	51.989559	0.53060949	0.46939051	0.65532386	0.34467617	0.87550563	0.77308619	292.43326	1.1232051	0.026752394	3.9336691	1.4583273	0.64339715	253.96875
0	[Cl-].[N+]c1ccccc1CCc1ccccc1	198	9	1	0	0	2.9578743	7.4788661	404	18	12	32	42.697033	1.3342823	16	4	0.125	12	32	0	4	0.125	20	0	9.9513664	8.1103659	5.2986941	4.9451408	0	233.74199	16	0	14	1	0	0	1	0	0	0	16	10.510225	9.5102253	7.3601732	6.7828231	0	0.54356444	5	72	0.0000000596	1.8897066	-1.8897066	0.185637	0.52918267	19.270084	38.388474	6.6995511	0	0	0	25.857038	31.86607	98.03923	0	0	0	0	42.27412	0.74034846	0.65618515	0.16110897	0.25965154	0.34381485	0.098542586	194.26341	172.17941	42.27412	68.131157	90.215149	25.857038	1.893	-1.891	1.893	-1.891	0.18541996	0.52882075	0.74034846	0.65618515	0.16110897	0.25965154	0.34381485	0.098542586	194.26341	172.17941	42.27412	68.131157	90.215149	25.857038	0.18541996	0.52882075	14.0625	7.3499999	4.4236112	11.235659	5.7773442	3.4346011	4.0570168	38.588688	16.171312	7.2257967	0	1	1	0	13	0	41.168686	17.742489	17.742489	178.31052	6.6995511	0	-0.65086001	85.398682	0	0	0	6.37115	37.736813	0	158.78867	0	2.7567475	6.2840099	52.501492	0	32.897186	6.37115	2.7567475	196.52547	0	0	27.639999	0.69546133	262.39456	336.09631	4.2969999	35.509109	-112.31837	-657.11481	98.976822	-5.7445502	5.7445502	-2.4328799	41.476185	2.765188	1.8225648	35.526066	0.02424402	-117.72375	0.17009205	3.5004926	32.831993	-0.50989699	33.703499	2.3784237	-111.79184	-658.82166	28.986099	-8.9681301	8.9681301	0.056310002	9.4134779	4066.1965	4.1708617	34.531956	-103.27953	-643.62238	82.180222	-6.17132	6.17132	-2.7729499	522.01898	255.3	266.71896	358.21719	163.80177	483.28293	504.36554	11.418951	21.082636	0.4890627	0.51093727	0.68621492	0.31378508	0.92579567	0.96618241	291.24841	0.95035177	0.1281229	3.3246937	1.4302605	1.1900495	245.95312
0	O=C1CCC2(C)C(CCC3C2CCC2(C)C(=O)CCC32O)C1	198.5	10	0.5	1	5	2.9325483	8.6528368	885	50	0	50	62.121361	1.2424272	28	3	0.056603774	0	53	2	3	0.056603774	51	0	13.859722	12.596012	9.0855274	8.4536724	0	304.42999	22	0	19	0	0	0	0	3	0	0	25	15.750712	12.750712	10.311132	8.6564322	0	0.47938794	5.643856	134	1.6807132	1.4212216	-1.4212216	0.14790778	0.27252352	141.26936	0	16.917038	0	10.324173	0	0	52.207878	37.495354	0	0	0	27.133842	7.7675405	0.84570724	0.42510462	0.11907053	0.15429278	0.57489538	0.035222236	247.88963	124.60461	34.901382	45.225555	168.51057	10.324173	1.4220001	-1.42	1.4220001	-1.42	0.14767933	0.2725352	0.84570724	0.42510462	0.11907053	0.15429278	0.57489538	0.035222236	247.88963	124.60461	34.901382	45.225555	168.51057	10.324173	0.14767933	0.2725352	15.5232	4.7619047	1.8554688	14.249318	4.3524628	1.6906797	2.8190739	54.516205	32.525795	8.4442472	3	0	0	1	17	27.133842	0	0	0	207.71896	16.917038	13.566921	3.2822001	25.385227	11.375222	47.724434	0	13.232388	0	0	0	169.81564	66.652031	8.3200798	47.724434	25.385227	13.232388	0	0	169.81564	11.375222	66.652031	54.369999	0.70251024	293.1152	433.34598	2.2490001	2.7410598	-163.96703	-1348.053	-149.29828	-10.12546	10.12546	0.79944998	93.18396	22.138063	-1.0622671	43.300339	0.2774435	-6.3484521	0.30210897	9.3213673	0.096949182	17.844637	44.362606	2.1843321	-164.45386	-1327.0515	-94.702477	-10.40908	10.40908	0.58424997	0.56876391	3498.501	3.389981	2.643194	-154.62442	-1330.6467	-149.40463	-10.34435	10.34435	0.72395003	489.85675	358.09491	131.76184	398.89236	90.964371	509.21094	187.10182	226.33305	322.10913	0.73101962	0.26898038	0.81430411	0.18569587	1.0395099	0.38195214	320.18753	0.9953267	0.19295408	2.8348968	1.5398071	1.245272	305.85938
0	O=C1C=C2CCC3C4CCC(OCc5ccccc5)C4(C)CCC3C2(C)CC1	198.5	15	0.46666667	0.875	8	3.5525246	9.2998133	2027	54	6	62	71.974998	1.1608871	34	5	0.075757578	6	66	2	5	0.075757578	58	0	17.45396	16.637465	11.399987	10.671486	0	378.556	28	0	26	0	0	0	0	2	0	0	32	19.35516	17.648054	13.504804	12.019205	0	0.40790597	6	162	1.2719297	1.5571902	-1.5571902	0.1002437	0.23852815	115.33596	58.244698	0	8.458519	0	0	0	75.372635	100.97842	0	0	0	13.566921	2.503756	0.95708317	0.51386333	0.042916834	0.042916834	0.48613667	0	358.39023	192.42172	16.070677	16.070677	182.03918	0	1.561	-1.558	1.561	-1.558	0.099935941	0.2381258	0.95708317	0.51386333	0.042916834	0.042916834	0.48613667	0	358.39023	192.42172	16.070677	16.070677	182.03918	0	0.099935941	0.2381258	19.933594	7.6018324	3.3525095	17.142473	6.4990616	2.8541987	3.9789281	70.034966	40.043037	11.304374	2	0	0	0	25	16.070677	0	0	0	321.69553	8.458519	0	6.3701	0	5.6876111	41.330753	0	16.417963	3.185575	0	105.85911	150.94725	87.578285	11.1934	34.862103	0	13.232388	12.839799	0	277.7326	5.6876111	66.652031	26.299999	0.66669756	374.46091	567.80768	5.5019999	4.8536506	-192.47923	-1750.7695	-72.581779	-9.5989103	9.5989103	0.088299997	260.0506	134.9856	-0.90086812	85.021461	0.24683113	-3.6097589	-0.54280341	26.898912	0.10590163	13.600328	85.890388	4.2249169	-192.94098	-1722.2643	-25.775351	-9.5080795	9.5080795	-0.12381	0.78543383	7425.8652	4.4290285	4.4939351	-181.8094	-1729.6312	-65.209038	-9.7078695	9.7078695	-0.00535	633.98834	447.53458	186.45377	596.86456	37.12376	698.6015	290.49496	261.08084	408.10654	0.70590347	0.2940965	0.9414441	0.058555901	1.1019154	0.45820236	422.19296	0.94058478	0.094859026	3.8451886	1.8760453	1.1842871	402.46875
0	ON=C1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1	198.5	11	0.45454547	0.83333331	6	3.0625429	8.6328869	936	46	0	53	67.289078	1.2696052	31	4	0.071428575	0	56	1	5	0.089285716	55	0	14.092353	12.750712	9.3668766	8.68507	1	305.46201	22	0	19	0	0	0	1	2	0	0	25	15.53517	12.828063	10.487165	8.7944603	0	0.47938794	5.643856	130	1.5902082	1.4008445	-1.4008445	0.17604479	0.27928773	126.13036	9.1703148	0	0	20.648346	0	0	78.311821	37.495354	10.885262	0	0	11.166143	7.7675405	0.86874902	0.48288503	0.062782638	0.13125096	0.517115	0.068468325	261.9931	145.62611	18.933683	39.582027	155.94902	20.648346	1.406	-1.4	1.406	-1.4	0.17567568	0.27928573	0.86874902	0.48288503	0.062782638	0.13125096	0.517115	0.068468325	261.9931	145.62611	18.933683	39.582027	155.94902	20.648346	0.17567568	0.27928573	15.5232	5.25	2.1111112	14.877172	5.0209146	2.0159121	3.3953187	56.814583	33.889416	8.7085762	3	0	0	2	18	10.885262	0	0	0	218.38603	6.6995511	30.532444	4.2202001	25.385227	2.7567475	32.07275	0	17.643185	19.399862	0	0	169.81564	66.652031	8.7797604	0	44.785088	43.247288	6.4686494	0	169.81564	2.7567475	66.652031	52.82	0.68209004	301.57513	447.83237	3.9000001	1.9507949	-160.81384	-1348.3588	-96.095421	-9.8068705	9.8068705	1.1067801	99.119774	22.309582	-0.61820108	45.494114	0.12818211	-3.39099	0.497379	9.2106133	0.03686446	21.479904	46.112312	1.5432284	-161.31731	-1326.4747	-52.208832	-10.11696	10.11696	0.78652	0.43881378	3972.9766	3.6064458	1.7979079	-150.87872	-1329.0953	-81.02507	-10.09069	10.09069	0.74450999	515.43256	390.61459	124.81794	426.20236	89.230194	549.2041	174.74512	265.79666	374.45901	0.75783843	0.24216156	0.8268829	0.17311712	1.0655209	0.33902618	336.9111	0.94771999	0.16378899	3.1343606	1.5306115	1.2685024	322.3125
0	S=C1SC(N=Nc2ccccc2C(=O)O)C(=O)N1c1ccccc1	198.5	12	0.5	1	6	3.4155869	8.8674898	1412	37	12	35	65.96138	1.8846109	11	5	0.13513513	12	37	4	6	0.16216215	21	0	13.828343	8.7735023	8.1930418	4.2767091	0	357.414	24	0	16	0	0	0	3	3	0	2	26	17.104084	10.405413	11.575387	6.1329932	0	0.43739632	5.7004399	124	1.5385065	1.9933649	-1.9933649	0.14716507	0.16426399	17.351225	51.561951	31.384512	0	15.446195	27.65803	0	49.019615	81.035141	0	18.842079	0	27.133842	7.7675405	0.76159662	0.56173027	0.10666677	0.23840335	0.43826973	0.13173658	249.19452	183.79822	34.901382	78.005608	143.40192	43.104225	1.994	-1.995	1.994	-1.995	0.14694083	0.16390978	0.77725077	0.56173027	0.10666677	0.22274926	0.43826973	0.11608248	254.31654	183.79822	34.901382	72.883583	143.40192	37.982204	0.14694083	0.16390978	18.781065	8.5895061	4.4114585	14.8009	6.6942616	3.410619	4.1283789	47.000725	20.661278	9.491272	6	0	0	2	12	63.79351	0	0	0	172.92122	51.708809	27.133842	3.4035001	3.1243138	13.004248	26.209345	25.385227	27.047791	33.326015	0	158.78867	0	82.925064	9.5824299	47.724434	33.326015	28.509541	5.5327024	5.513495	158.78867	13.004248	77.411568	114.42	0.85633361	327.20013	417.37704	3.5120001	5.1067963	-180.71518	-1190.7892	37.451172	-9.0825396	9.0825396	-1.2817	79.751038	7.3456273	1.1986357	45.061539	0.12489351	-6.2357011	0.77882183	4.2666807	0.31422263	22.173471	43.862904	4.9032969	-184.03404	-1192.3026	-0.06803	-9.35285	9.35285	-1.29116	0.7348296	6114.1348	4.1360116	4.8504291	-164.854	-1157.0795	28.89916	-9.2133503	9.2133503	-1.80978	578.04718	312.20483	265.84238	461.01486	117.03234	622.53644	530.35553	46.362465	92.180916	0.54010266	0.45989734	0.7975384	0.20246157	1.0769647	0.91749519	337.49957	1.1783081	0.087613627	4.2386847	1.464821	1.2546337	303.32812
0	O=[N+]([O-])c1ccc(NN=CC=2CCCCC=2C#Cc2ccccc2)c([N+](=O)[O-])c1	198.5	16	0.5	1	8	3.7897983	9.4055033	2604	42	12	47	77.768356	1.6546459	18	7	0.14285715	12	49	4	9	0.18367347	32	1	15.499213	12.02458	9.0538158	7.1444993	0	390.39899	29	0	21	0	0	0	4	4	0	0	31	20.639618	14.070704	14.041714	9.6573982	0	0.3796615	5.9541965	144	1.4225348	2.0018544	-2.0018544	0.14826098	0.129044	67.540985	58.699448	6.6995511	8.6190128	0	13.399102	0	73.778503	68.381699	0	3.8753545	9.4210396	67.862099	0	0.76027542	0.5903579	0.20430313	0.23972456	0.4096421	0.035421424	287.59454	223.3187	77.283134	90.682236	154.9581	13.399102	2.0020001	-2	2.0020001	-2	0.14835165	0.12899999	0.76027542	0.5903579	0.20430313	0.23972456	0.4096421	0.035421424	287.59454	223.3187	77.283134	90.682236	154.9581	13.399102	0.14835165	0.12899999	23.658689	12.142772	7.2772012	16.433262	8.315259	4.9312248	4.7119594	56.570274	22.849726	10.711029	1	0	0	1	20	9.4210396	0	0	9.4210396	256.30011	87.960747	0	4.8230081	0	32.05946	17.214357	135.93117	3.185575	23.034157	0	141.14548	75.473625	8.2702427	11.06795	14.171232	16.663008	101.87002	43.617874	26.158472	216.61909	0	17.214357	116.03	0.77331805	378.27679	504.83627	5.9000001	8.1175146	-218.38832	-1563.2327	146.35617	-8.8368196	8.8368196	-1.67775	66.814034	13.550654	-9.0946722	54.207191	0.002747899	-12.848885	1.6380492	5.4322767	2.274339	-8.0168839	63.301861	7.4526305	-218.80771	-1554.0045	160.11942	-9.1260996	9.1260996	-1.53451	1.0994766	9520.8721	4.9383745	8.1184435	-198.60381	-1531.7771	121.41533	-8.9384003	8.9384003	-1.7123801	662.73407	361.31232	301.42175	502.57925	160.15485	723.34729	602.84351	59.890579	120.50378	0.54518449	0.45481554	0.75834221	0.24165778	1.0914593	0.90963107	401.70218	1.0648909	0.011505922	4.105443	2.933394	0.44037306	366.60938
0	Clc1ccc(cc1)C1Sc2[nH0][nH0]c([nH0]2N1)c1cccc([N+](=O)[O-])c1	198.5	13	0.46153846	0.85714287	7	3.431464	8.8577232	1387	37	17	34	67.541458	1.9865134	10	3	0.081081077	17	37	1	3	0.081081077	19	0	13.660142	8.1961527	8.2632999	4.1814094	0	359.797	24	0	15	1	0	0	5	2	0	1	27	16.681435	9.6983061	11.614194	5.932653	0	0.44886449	5.7548876	132	1.363096	1.6650568	-1.6650568	0.16323856	0.15514749	31.238094	42.416508	13.741035	11.190562	13.166624	6.6995511	0	26.718348	98.362183	18.842079	0	3.8753545	33.931049	0	0.80787426	0.60539734	0.1259452	0.19212577	0.39460266	0.066180572	242.5088	181.729	37.806404	57.672577	118.45238	19.866175	1.665	-1.666	1.665	-1.666	0.16336337	0.15486194	0.80787426	0.60539734	0.1259452	0.19212577	0.39460266	0.066180572	242.5088	181.729	37.806404	57.672577	118.45238	19.866175	0.16336337	0.15486194	17.415638	7.3188691	3.6183696	13.851143	5.7590418	2.8253715	3.3237214	45.25193	17.52807	9.1320477	2	0	0	1	15	18.842079	0	0	9.4210396	197.45099	64.987785	0	3.7485001	0	60.076431	0	50.935009	3.185575	0.69307917	0	150.15958	2.3471277	74.124931	9.1975098	7.0856161	35.102585	51.628086	5.5327024	29.659079	141.14548	0	71.368187	88.559998	0.89268625	300.1814	403.04977	4.1739998	8.9539223	-186.20491	-1202.4474	182.70995	-8.9569998	8.9569998	-1.35773	61.784565	11.771373	-0.55180627	38.837475	0.016978089	-7.2273135	-0.57934636	5.9024401	0.52739006	5.8356452	39.389278	8.0179539	-187.15633	-1197.5698	135.67033	-9.6302996	9.6302996	-1.47394	1.2674301	6979.9844	4.4045186	9.22612	-165.90637	-1166.8551	143.76004	-9.3667803	9.3667803	-1.50998	551.02051	221.74863	329.27185	454.08755	96.932938	369.21146	548.56689	107.52322	179.35544	0.40243265	0.59756738	0.8240847	0.17591532	0.67005032	0.99554724	327.27036	1.2306669	0.062579893	3.7378645	1.6102066	0.93506312	292.35938
0	S1C(=N)N(N=C1C(=O)C)c1ccc(F)cc1	198.5	9	0.44444445	0.80000001	5	2.906023	7.6891918	442	22	6	24	48.06493	2.0027056	8	3	0.12	6	25	3	4	0.16	16	0	9.2147856	5.809401	5.310039	2.5713673	0	237.258	16	0	10	0	1	0	3	1	0	1	17	11.706742	6.7151785	7.5753875	3.5436769	0	0.56510133	5.0874629	82	1.9125404	1.2745262	-1.2745262	0.14823066	0.22761886	31.543835	23.761095	9.0208454	38.919769	0	0	0	68.780235	0	0	9.4210396	11.908636	25.763725	0	0.82807362	0.52881557	0.17192635	0.17192635	0.47118443	0	181.44682	115.87363	37.672359	37.672359	103.24554	0	1.276	-1.273	1.276	-1.273	0.14811912	0.22780833	0.82807362	0.52881557	0.17192635	0.17192635	0.47118443	0	181.44682	115.87363	37.672359	37.672359	103.24554	0	0.14811912	0.22780833	12.456747	5.1041665	2.8311112	9.0277452	3.6119165	1.9676646	2.0379663	30.493343	15.166656	6.0557299	3	0	0	1	8	22.987961	0	0	0	133.33252	37.000309	17.742489	2.25947	3.0017917	7.5025969	23.862217	0	0	16.663008	0	111.36572	0	83.262421	6.2960701	23.862217	31.623121	34.673759	0	11.877766	70.572739	7.5025969	65.545555	56.52	0.86662173	219.11919	273.77341	3.2179999	2.5075381	-130.45996	-679.3299	31.1159	-8.8596601	8.8596601	-0.65609998	42.282787	17.018318	-2.1340618	16.718405	0.14206128	-3.5033402	-1.8576394	2.8962507	0.11896111	7.3653932	18.852467	2.1046209	-131.90161	-681.31091	-1.1907001	-9.2855997	9.2855997	-0.73439997	0.47646326	2510.376	3.2528119	2.5219526	-117.61234	-654.28473	22.79278	-9.0216303	9.0216303	-1.01592	421.0871	208.53032	212.55679	320.9592	100.12792	266.08469	270.58481	4.0264797	4.5001178	0.49521893	0.50478107	0.76221567	0.23778434	0.63189936	0.64258629	230.54417	1.2094394	0.044052515	3.0541511	1.5028161	0.64102632	196.17188
0	c1ccc2c(c1)c1ccccc1c1ccccc21	199	7	0.2857143	0.40000001	5	2.6107824	8.0912857	513	33	18	30	29.128517	0.9709506	12	0	0	21	33	0	0	0	12	0	9.9282036	9.9282036	6.2320509	6.2320509	0	228.29399	18	0	18	0	0	0	0	0	0	0	21	11.949383	11.949383	8.9494896	8.9494896	0	0.55642158	5.3923173	102	1.6578743	0.74493992	-0.74493992	0.083738483	0.082084522	0	51.184631	0	0	0	0	0	13.251238	147.05885	0	0	0	0	0	1	0.75798625	0	0	0.24201377	0	211.49472	160.31009	0	0	51.184631	0	0.74400002	-0.74400002	0.74400002	-0.74400002	0.083333336	0.081989244	1	0.75798625	0	0	0.24201377	0	211.49472	160.31009	0	0	51.184631	0	0.083333336	0.081989244	11.795918	4.8355556	1.8962963	7.6316967	3.0394349	1.166568	1.2886692	39.681515	13.118484	7.5317435	0	0	0	0	18	0	0	0	0	202.95317	0	0	5.1462002	0	0	0	0	0	0	0	227.15601	0	0	7.8959999	0	0	0	0	15.437786	211.71822	0	0	0	0.66187209	211.49472	344.92163	5.566	0.015264338	-107.05086	-705.58276	75.694527	-8.6462898	8.6462898	-0.4668	75.99173	3.9706416	0.95308745	60.398914	0.0000272	-0.19623107	-0.6509074	12.272806	0.010119194	0.000248491	59.445827	0.010770329	-107.0677	-701.19385	76.992668	-8.4966698	8.4966698	-0.56646001	0.000300769	1974.0592	2.9405789	0.019104972	-100.45457	-693.0752	68.575539	-8.7650604	8.7650604	-0.56971002	428.72934	202.73811	225.99121	428.72934	0	150.83716	168.13747	23.253094	17.300303	0.47288138	0.52711862	1	0	0.35182375	0.39217624	241.54004	0.92030835	0.0000000924	2.4532924	2.4529212	0.00074583	248.0625
0	Clc1ccc(c(Cl)c1)C1c2c(OC(N)=C1C#N)[nH][nH0]c2C(F)(F)F	199	9	0.44444445	0.80000001	5	2.9455733	8.9365273	1153	43	11	31	65.870743	2.1248627	7	4	0.12121212	11	33	1	4	0.12121212	20	1	13.091107	7.309401	7.1726432	3.8540592	0	375.13699	24	0	14	2	3	0	4	1	0	0	26	17.645901	8.52458	11.2354	5.16325	0	0.43739632	5.7004399	132	1.9365914	1.9727643	-1.9727643	0.22116214	0.14271964	15.513418	35.304203	30.187557	28.268095	0	0	9.0455017	26.718348	71.4188	0	62.889435	0	13.030231	0	0.92449528	0.59531921	0.044566751	0.075504705	0.40468076	0.030937953	270.29987	174.05681	13.030231	22.075731	118.31878	9.0455017	1.973	-1.972	1.973	-1.972	0.22098327	0.14300203	0.92449528	0.59531921	0.044566751	0.075504705	0.40468076	0.030937953	270.29987	174.05681	13.030231	22.075731	118.31878	9.0455017	0.22098327	0.14300203	18.781065	6.9575	3.4855967	15.354458	5.6351533	2.8041668	3.6051967	40.54055	14.677449	8.1851225	2	0	0	2	16	27.163528	0	0	27.163528	189.53395	35.102367	0	4.317584	43.897076	16.663008	16.663008	47.661102	9.1278973	8.0001755	12.170312	59.930767	0	127.99223	8.0146103	0	103.60259	24.422523	42.955215	39.898399	52.929554	0	78.297287	87.720001	0.99424857	292.37558	377.30704	3.8497601	6.9887075	-227.08665	-1407.5526	-42.539612	-9.3414698	9.3414698	-0.52885002	43.850357	11.2162	-1.9030424	29.153193	0.020091824	-6.5505986	0.09967766	5.007925	0.40464911	-1.6467311	31.056234	7.3497105	-224.83328	-1391.5031	-76.179741	-9.7468004	9.7468004	-0.95476002	0.37247124	4271.606	3.3744318	6.714582	-202.12891	-1365.3408	-69.838371	-9.3519802	9.3519802	-0.79163998	502.85062	186.35852	316.4921	473.7728	29.07782	367.68536	624.12238	130.13356	256.43701	0.37060416	0.62939584	0.94217402	0.05782596	0.73120201	1.2411686	311.62381	1.341197	0.2836152	2.384707	1.9756149	1.2699884	279.70312
0	S1c2ccccc2N2C1=C(C(c1ccc(C)cc1)=C(C#N)C2=O)C(=O)N	199	11	0.45454547	0.83333331	6	3.1127687	9.1569548	1442	49	12	39	64.83152	1.6623467	13	5	0.11904762	12	42	4	5	0.11904762	25	1	14.631821	11.118802	8.7148132	5.8987174	0	359.409	26	0	20	0	0	0	3	2	0	1	29	18.421921	13.137464	12.524076	8.2684212	0	0.42228913	5.8579812	144	1.6565863	1.9595164	-1.9595164	0.14018454	0.18666442	19.189299	43.031178	31.183659	17.238026	0	25.899061	0	45.466026	95.498581	0	17.742489	0	27.133842	6.6511192	0.81860793	0.58502305	0.10267946	0.18139206	0.41497695	0.07871259	269.34924	192.49205	33.784962	59.684025	136.54123	25.899061	1.961	-1.961	1.961	-1.961	0.14023457	0.18663947	0.81860793	0.58502305	0.10267946	0.18139206	0.41497695	0.07871259	269.34924	192.49205	33.784962	59.684025	136.54123	25.899061	0.14023457	0.18663947	19.322235	7.7879934	3.3378685	13.272231	5.261939	2.2286835	2.6860645	51.67231	20.387691	10.078489	3	0	0	1	17	44.876331	0	0	17.742489	211.16383	41.274227	0	2.893604	36.0215	10.517568	47.724434	47.661102	6.37115	9.0437908	0	144.33105	0	68.302307	9.9718399	47.724434	31.059357	4.6750479	30.465952	38.839512	141.14548	10.517568	65.545555	87.190002	0.78474033	329.03329	457.99738	3.052	5.6758118	-181.8401	-1330.8671	60.12479	-8.6171799	8.6171799	-1.36099	82.890907	13.978981	-3.1722839	46.449524	0.0062067	-8.3280382	-0.062326461	5.2944512	0.39376751	17.224072	49.621807	4.7875299	-183.55759	-1325.2151	37.294071	-8.9345398	8.9345398	-1.4233299	0.51640886	5213.5137	3.8086476	5.0265913	-165.98347	-1299.1687	50.2234	-8.8876896	8.8876896	-1.61422	579.51111	306.46405	273.04706	511.59485	67.916237	600.97595	535.44525	33.416985	65.530708	0.52883208	0.47116795	0.88280427	0.11719575	1.0370396	0.92396033	350.28165	1.0756723	0.051918361	4.0550599	1.6207371	0.92396981	334.125
0	S1C2=NC(=O)c3ccccc3N2N=C1C(=O)C	199	8	0.5	1	4	2.7554502	7.8951488	471	28	6	24	45.578979	1.8991241	7	2	0.07692308	6	26	4	2	0.07692308	16	0	9.6922836	6.309401	5.7783775	2.8273504	0	245.26199	17	0	11	0	0	0	3	2	0	1	19	11.991199	7.2925286	8.1647034	3.8938468	0	0.56150466	5.2479277	94	1.7750386	1.3262353	-1.3262353	0.21243975	0.21874414	31.543835	25.969635	0	30.300756	0	12.949531	0	44.270424	24.509808	0	15.103616	0	27.133842	0	0.81073236	0.52420878	0.1281219	0.18926764	0.47579125	0.06114573	171.69807	111.01769	27.133842	40.083374	100.76376	12.949531	1.329	-1.326	1.329	-1.326	0.21218961	0.21870287	0.81073236	0.52420878	0.1281219	0.18926764	0.47579125	0.06114573	171.69807	111.01769	27.133842	40.083374	100.76376	12.949531	0.21218961	0.21870287	12.055402	4.5918369	2.0618014	8.4901056	3.1558776	1.3895648	1.5761019	31.831551	15.148449	6.3557997	4	0	0	0	7	42.237457	0	0	0	114.61159	49.949841	0	1.4241	3.0017917	12.76138	23.862217	0	27.047791	33.448536	0	70.572739	0	68.302307	6.6394501	47.724434	33.448536	3.0017917	3.185575	2.7567475	70.572739	12.76138	65.545555	62.099998	0.8637237	211.78145	283.95886	2.9649999	5.1330395	-128.25693	-716.72424	52.93211	-9.1944103	9.1944103	-1.09908	47.504978	19.728062	-1.3739181	23.715225	0.042794324	-2.3216512	-0.42050859	2.3527534	0.099964954	2.086652	25.089144	4.9226718	-130.00592	-719.05853	8.6812	-9.3205795	9.3205795	-1.1137201	0.6554932	2262.9424	3.0375373	4.7558055	-115.72961	-693.08704	30.010509	-9.25667	9.25667	-1.32889	422.39716	217.33672	205.06044	323.96481	98.43235	288.84048	271.91016	12.276263	16.930334	0.51453167	0.48546833	0.7669673	0.2330327	0.68381256	0.643731	231.18227	1.1721003	0.03291975	3.1037052	1.5312351	0.56313008	209.25
0	O=[N+]([O-])c1ccc(NN=CC(C)=CC=CC)c([N+](=O)[O-])c1	199	13	0.46153846	0.85714287	7	3.4577703	8.4616718	1076	28	6	35	62.116219	1.7747492	14	8	0.22857143	6	35	5	11	0.31428573	24	0	11.516086	8.0414515	5.9687171	4.059401	0	290.27899	21	0	13	0	0	0	4	4	0	0	21	15.828063	9.2591486	9.9515963	5.5672803	0	0.45371634	5.3923173	96	2.3659241	1.7679095	-1.7679095	0.16788013	0.14612021	54.593136	50.168674	6.6995511	8.6190128	0	13.399102	0	51.958797	36.764713	0	3.8753545	9.4210396	67.862099	0	0.70107532	0.55999857	0.25475594	0.29892468	0.4400014	0.044168767	212.67924	169.882	77.283134	90.682236	133.47948	13.399102	1.767	-1.767	1.767	-1.767	0.16808149	0.14601019	0.70107532	0.55999857	0.25475594	0.29892468	0.4400014	0.044168767	212.67924	169.882	77.283134	90.682236	133.47948	13.399102	0.16808149	0.14601019	19.047619	9.9039783	6.7429762	13.328912	6.7953014	4.5566473	4.3130465	39.823101	18.476898	7.5502601	1	0	0	1	12	9.4210396	0	0	9.4210396	184.23198	87.960747	0	3.4231	0	32.05946	17.214357	101.87002	0	19.848583	0	105.85911	0	74.922272	8.0436497	14.171232	16.663008	101.87002	3.185575	26.158472	105.85911	0	83.866386	116.03	0.80453861	303.36148	360.80182	3.506	8.5207014	-171.64066	-1027.652	90.940887	-8.9389095	8.9389095	-1.6674	54.888626	14.165825	-9.0964661	37.550331	0.00019415	-9.4936399	1.8679333	3.5859623	2.378032	-2.2816198	46.646797	7.7706022	-172.07202	-1024.2352	109.45313	-9.6394196	9.6394196	-1.5419101	1.0878074	5461.5552	4.3376088	8.2541151	-154.89888	-1002.1981	61.664612	-8.9991302	8.9991302	-1.70346	538.74597	280.25229	258.49368	371.30783	167.43816	495.20581	456.75833	21.758612	38.447468	0.52019376	0.47980624	0.68920761	0.31079242	0.91918236	0.8478176	308.61679	1.1026742	0.005069191	4.225256	1.8178531	0.30083084	263.25
0	Clc1ccc(N=Nc2sc([nH0]c2C)C(C#N)=Cc2ccccc2Cl)cc1	199	15	0.46666667	0.875	8	3.6457357	9.0847273	1880	37	17	38	65.691071	1.7287124	12	6	0.15000001	17	40	2	8	0.2	20	1	15.977538	10.696153	9.1527405	5.4760675	0	399.30499	26	0	19	2	0	0	4	0	0	1	28	18.518297	12.68987	12.562881	7.751585	0	0.41210872	5.8073549	132	1.4539192	1.3555462	-1.3555462	0.15100634	0.19277976	30.511263	62.67173	20.299505	0	19.760618	0	0	94.485641	95.928604	0	36.584568	0	5.6825762	0	0.93046874	0.63587266	0.015529367	0.069531262	0.36412734	0.054001898	340.48132	232.6814	5.6825762	25.443193	133.24312	19.760618	1.353	-1.354	1.353	-1.354	0.15151516	0.19276218	0.93046874	0.63587266	0.015529367	0.069531262	0.36412734	0.054001898	340.48132	232.6814	5.6825762	25.443193	133.24312	19.760618	0.15151516	0.19276218	20.727041	9.9722996	5.75	16.322868	7.7733073	4.4493113	4.8801026	53.101517	19.538485	10.864344	4	0	0	0	18	42.267143	0	0	0	284.36548	30.750328	0	7.290504	0	16.78553	0	47.661102	6.8718963	33.326015	0	151.33226	17.643185	146.58731	10.8095	0	81.170898	0	23.473642	13.87311	141.14548	17.643185	142.90099	61.400002	0.83555901	365.9245	477.88962	6.2210002	3.7049654	-189.21565	-1229.4069	172.78902	-9.3510904	9.3510904	-1.47584	61.679657	6.1213479	-0.055480547	38.703007	0.065604858	-3.1711555	-0.39564097	3.9847991	0.22522475	13.200541	38.758484	3.5818253	-189.14474	-1224.4662	138.60156	-9.5390902	9.5390902	-1.55718	0.6823988	11010.546	5.2511215	3.2276816	-169.11795	-1194.6481	172.67023	-9.31565	9.31565	-1.6296099	658.62317	309.56934	349.0538	611.48291	47.140217	418.84732	472.61887	39.484459	53.771526	0.470025	0.529975	0.92842615	0.071573883	0.63594383	0.71758616	391.71259	1.1308253	0.049785465	4.9958234	1.6278157	1.1147009	353.10938
0	O=C(OC)CC(CC(=O)OC)(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1	199	10	0.5	1	5	3.0693028	9.503684	1944	52	12	57	78.317093	1.3739841	28	16	0.27586207	12	58	2	16	0.27586207	44	0	17.751036	15.223615	9.3038216	7.2236147	1	400.47098	29	0	23	0	0	0	0	6	0	0	30	21.930357	16.516144	13.549786	9.0096741	0	0.37091795	5.9068904	148	2.4791415	2.3951261	-2.3951261	0.10984268	0.15001635	135.64412	59.5709	0	0	20.648346	29.416998	0	88.241951	49.019615	0	0	0	27.133842	20.542593	0.77280891	0.42987007	0.11081915	0.22719109	0.57012993	0.11637194	332.47659	184.938	47.676434	97.741776	245.28036	50.065342	2.395	-2.3900001	2.395	-2.3900001	0.10981211	0.1502092	0.77280891	0.42987007	0.11081915	0.22719109	0.57012993	0.11637194	332.47659	184.938	47.676434	97.741776	245.28036	50.065342	0.10981211	0.1502092	25.262222	10.543388	5.6266351	19.912464	8.235507	4.3656511	5.6548014	63.962204	36.357796	11.082409	4	0	0	2	19	27.133842	0	0	0	297.05286	51.341549	27.133842	3.7437799	50.770454	15.490929	69.724205	0	19.113449	70.767738	0	70.572739	37.736813	143.79091	10.92076	69.724205	50.770454	0	29.600306	0	108.30955	15.490929	204.07179	93.059998	0.72379994	430.21835	553.28961	4.7340002	2.921576	-227.82721	-1932.2097	-211.9326	-8.7743902	8.7743902	0.27206001	86.425507	10.816926	-4.8027148	59.762627	0.065258928	-4.2369761	0.90094841	11.473175	0.94772375	3.4065673	64.565346	2.8853869	-228.54301	-1903.6593	-208.55727	-8.8254004	8.8254004	-0.086620003	0.73228663	5677.4478	3.7652259	2.8924441	-213.34091	-1904.9894	-234.76848	-8.8392601	8.8392601	0.17327	663.93909	486.17517	177.76392	539.14905	124.79005	1164.3895	424.85574	308.41125	739.53375	0.73225868	0.26774129	0.81204593	0.18795407	1.7537596	0.6399017	438.77759	1.0163432	0.36858812	3.0537593	2.2137992	1.8539819	394.03125
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1ccccc1)c1ccccc1C	199	11	0.45454547	0.83333331	6	3.1976383	8.6281261	1032	35	17	38	57.934376	1.5245888	16	3	0.073170729	17	41	0	3	0.073170729	24	0	13.123965	10.110366	8.2331486	4.4880338	0	308.409	22	0	17	0	0	0	4	0	0	1	25	14.940947	11.664926	10.8265	6.3770099	0	0.47938794	5.643856	120	1.4239974	1.4325966	-1.4325966	0.13552722	0.20108414	21.704248	88.301743	0	24.357187	0	0	0	33.211121	117.79985	18.842079	0	0	0	0	1	0.55833	0	0	0.44167	0	304.21622	169.85304	0	0	134.36317	0	1.433	-1.4299999	1.433	-1.4299999	0.13538033	0.2013986	1	0.55833	0	0	0.44167	0	304.21622	169.85304	0	0	134.36317	0	0.13538033	0.2013986	15.5232	6.8571429	3.1653478	11.859602	5.1664934	2.3609564	2.785116	47.888687	25.051311	9.018815	2	0	0	0	15	18.842079	0	0	0	242.92868	31.056738	0	3.8192201	3.1243138	35.225109	0	16.804737	3.185575	0.69307917	0	164.30215	0	86.313057	9.0045996	0	35.225109	3.8173931	3.185575	8.2702427	176.79941	16.804737	65.545555	33.950001	0.74409014	304.21622	414.478	4.6149998	7.2790985	-148.10399	-1067.864	157.09369	-8.3952599	8.3952599	-0.21873	73.244125	10.132489	-0.8160795	39.140591	0.44649911	-1.9405717	0.06104213	3.6399171	0.19629304	19.823584	39.956669	7.4868689	-149.84503	-1065.9081	100.91099	-9.0126801	9.0126801	-0.33956	0.69740784	3899.8232	3.5559771	8.1292562	-134.14128	-1039.2269	120.29768	-8.8194799	8.8194799	-0.48888999	527.75824	280.89447	246.8638	527.75824	0	402.52179	353.01523	34.030682	49.506557	0.53224081	0.46775922	1	0	0.76270103	0.66889566	321.60495	1.0398912	0.1430209	3.2097218	1.8675065	1.213856	296.57812
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(OC)cc1)c1ccc(OCC)cc1	199	16	0.5	1	8	3.6190326	8.9530725	1653	38	17	43	73.212082	1.7026066	18	7	0.15217391	17	46	0	7	0.15217391	29	0	14.786141	10.903259	8.9198761	4.8885164	0	354.43399	25	0	18	0	0	0	4	2	0	1	28	17.225405	12.405413	12.279519	6.6397595	0	0.43513325	5.8073549	134	1.2893156	1.8271115	-1.8271115	0.11398351	0.1904165	40.002354	91.583733	13.741035	11.190562	13.166624	0	0	94.485641	44.270424	18.842079	0	3.8753545	0	5.0075121	0.93440878	0.49523553	0.026424102	0.065591209	0.5047645	0.03916711	314.11584	166.48102	8.8828669	22.049492	169.68431	13.166624	1.825	-1.8279999	1.825	-1.8279999	0.1139726	0.19037199	0.93440878	0.49523553	0.026424102	0.065591209	0.5047645	0.03916711	314.11584	166.48102	8.8828669	22.049492	169.68431	13.166624	0.1139726	0.19037199	18.367348	8.3471403	3.9835391	14.525844	6.5324817	3.0930715	3.7955921	52.586273	28.429726	9.90487	2	0	0	1	15	18.842079	0	0	9.4210396	246.44662	46.281738	0	3.5678999	21.999775	52.990814	0	20.926258	3.185575	36.076946	0	146.65897	2.3471277	76.03241	9.7691698	0	57.10236	0.69307917	16.019558	23.401724	141.14548	20.926258	100.92942	61.200001	0.77420783	336.16531	457.80212	3.8629999	8.8044796	-182.5956	-1279.2518	99.552528	-8.3598299	8.3598299	-0.67979997	73.881317	22.299929	0.79365259	43.597351	0.043385778	-2.4831901	-0.33299202	6.0045419	0.26565665	2.2691059	42.803696	8.0155439	-184.52621	-1278.0565	40.395191	-8.7182102	8.7182102	-0.54177999	0.92004824	7525.2793	4.6078	8.7984381	-166.02151	-1249.0474	73.668442	-8.7470198	8.7470198	-0.90222001	628.4563	379.45633	248.99997	600.25989	28.196392	692.50781	455.17194	130.45638	237.33588	0.60379112	0.39620888	0.95513386	0.044866115	1.1019188	0.72426981	368.76135	1.0743476	0.05015577	4.6566424	2.0853505	1.0428777	329.90625
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1ccc(OC)cc1)c1ccc(cc1)C(=O)O	199	16	0.5	1	8	3.6470153	9.4064312	2319	51	12	43	71.936371	1.6729388	14	7	0.15217391	12	46	5	7	0.15217391	29	0	15.064633	11.273502	8.5572729	5.592093	0	394.33899	29	0	20	0	0	0	2	7	0	0	32	20.706377	13.007708	13.917923	7.5993195	0	0.38828552	6	158	1.3992226	2.7036202	-2.7036202	0.10772126	0.12868373	33.680122	66.342705	6.6995511	4.9049287	31.732224	27.65803	0	98.03923	0	10.885262	0	5.9023595	54.267685	10.271297	0.62945849	0.51191306	0.20104074	0.37054151	0.48808694	0.16950077	220.5518	179.36583	70.441338	129.83159	171.01756	59.390255	2.7049999	-2.701	2.7049999	-2.701	0.10757856	0.12884118	0.62945849	0.51191306	0.20104074	0.37054151	0.48808694	0.16950077	220.5518	179.36583	70.441338	129.83159	171.01756	59.390255	0.10757856	0.12884118	22.203125	9.2403803	4.2165294	15.756615	6.4706664	2.9237058	3.5157173	52.349102	24.948898	9.9312248	6	0	0	2	13	51.586025	0	0	0	177.21053	79.329819	27.133842	1.5204999	14.124202	26.70739	65.411842	25.385227	58.506378	54.78373	0	141.14548	0	8.0001755	9.90168	106.66763	30.39975	32.920338	18.083227	2.7567475	141.14548	26.70739	35.383869	122.57	0.83498621	350.38339	472.27005	1.701	6.5350404	-234.35263	-1641.8403	-74.21537	-9.7153301	9.7153301	-0.94590998	111.57083	45.841549	-5.6814179	46.44276	0.23586796	-8.7795553	0.15064751	5.2372599	0.75164765	13.662745	52.124176	6.4852419	-235.02159	-1629.5424	-117.86431	-9.5151901	9.5151901	-1.00159	0.82160097	8289.9258	4.585012	6.1211023	-215.12358	-1609.324	-113.34505	-9.7598896	9.7598896	-0.94498998	609.4339	314.67145	294.76242	386.67831	222.75555	851.18622	796.15332	19.909	55.032898	0.516334	0.48366597	0.63448775	0.36551225	1.3966835	1.3063818	366.53842	1.1817061	0.10620177	4.1687145	1.9662029	1.3585263	333.70312
0	[Cl-].O=C([N+](C)C(=O)C1(C)CCC(C)C1(C)C)C1(C)CCC(C)C1(C)C	199	10	1	0	0	3.0738838	8.9071474	1199	52	0	63	82.908722	1.3160115	38	13	0.20634921	0	63	2	13	0.20634921	61	0	18.433517	15.983128	9.6639023	8.2556543	0	371.99298	25	0	21	1	0	0	1	2	0	0	25	18.715178	16.137829	10.731722	8.333004	0	0.40217918	5.643856	136	0.000000146	2.0979211	-2.0979211	0.16753246	0.47666237	168.26181	12.796158	0	0	8.6190128	0	25.899061	72.300606	139.6199	0	0	0	0	41.168686	0.83850569	0.54002124	0.087842412	0.16149428	0.45997873	0.07365188	392.97849	253.0892	41.168686	75.68676	215.57605	34.518074	2.102	-2.102	2.102	-2.102	0.16698383	0.47573739	0.83850569	0.54002124	0.087842412	0.16149428	0.45997873	0.07365188	392.97849	253.0892	41.168686	75.68676	215.57605	34.518074	0.16698383	0.47573739	23.040001	6.8664141	3.0218523	22.632896	6.7399173	2.9644818	6.1017537	67.182137	44.777866	10.638357	2	1	1	0	19	27.133842	41.168686	0	0	336.81812	25.899061	0	0.4831	55.625805	10.517568	47.724434	0	8.8215923	32.897186	0	0	75.473625	266.60812	9.7472696	103.35023	0	8.8215923	0	0	75.473625	10.517568	299.50531	38.580002	0.6786955	468.66525	548.09998	6.0580001	34.824753	-192.1606	-1732.3583	-30.15254	-5.25806	5.25806	-2.2943399	106.95924	26.109455	7.1687608	48.551281	0.046112128	-102.85521	0.75908774	10.237571	2.139976	21.255737	41.382519	17.677261	-191.96208	-1724.7229	19.074181	-6.98947	6.98947	-1.5436701	17.809702	14305.031	6.2012186	21.388418	-179.55644	-1727.2366	-76.585403	-6.7787199	6.7787199	-2.0318	690.60541	418.30673	272.29868	558.88843	131.71698	879.28076	572.37183	146.00807	306.90897	0.60571021	0.39428979	0.80927318	0.19072683	1.2732028	0.82879716	440.95789	0.99521577	0.1093609	4.0738525	1.7210749	1.3472131	373.78125
0	O=C(Nc1ccc(N(Nc2ccccc2)C(=O)C)cc1)C	199	12	0.5	1	6	3.345799	8.4746418	1010	28	12	38	59.179489	1.557355	17	8	0.20512821	12	39	2	8	0.20512821	25	0	11.959863	9.6961527	6.5611196	4.7320509	1	283.33099	21	0	16	0	0	0	3	2	0	0	22	15.242276	11.250712	10.058551	6.6041903	0	0.46827638	5.4594316	102	1.8230069	1.7157373	-1.7157373	0.13942759	0.19021779	76.486771	45.088024	0	17.238026	25.899061	0	0	73.529427	36.764713	0	3.8753545	0	27.133842	0.13689101	0.82632881	0.46199331	0.089075767	0.17367117	0.53800672	0.084595405	252.98232	141.44022	27.270733	53.169796	164.71188	25.899061	1.716	-1.715	1.716	-1.715	0.13927738	0.19008747	0.82632881	0.46199331	0.089075767	0.17367117	0.53800672	0.084595405	252.98232	141.44022	27.270733	53.169796	164.71188	25.899061	0.13927738	0.19008747	17.355371	8.5850182	5.6055365	12.388686	6.0156565	3.8721073	3.5488608	44.399483	22.480518	8.2129908	2	0	0	2	11	27.133842	0	0	15.103616	201.09335	45.997715	0	3.0250001	3.0017917	46.416546	47.724434	0	0	0	0	158.78867	0	74.922272	8.3970404	47.724434	0	3.0017917	0	44.169224	158.78867	10.517568	66.652031	61.439999	0.71987563	306.1521	393.58325	2.2360001	1.9054475	-153.59653	-1022.7043	23.67704	-8.6735897	8.6735897	-0.26405001	85.873428	24.837603	-4.2923398	41.96043	0.20845133	-2.9477339	1.2499604	3.6049402	0.50991875	14.01204	46.252769	2.2759385	-153.95087	-1018.9464	11.3692	-8.8955002	8.8955002	-0.42559001	0.30966902	4077.0076	3.7933569	1.8345493	-140.0882	-999.01337	-5.1784	-8.6269999	8.6269999	-0.34865999	526.47961	338.60703	187.87259	438.40436	88.075279	581.04968	322.20151	150.73445	258.84818	0.64315313	0.35684684	0.83270907	0.16729096	1.1036508	0.61199236	315.93085	1.0099239	0.12953892	3.3796911	1.8617167	1.2164021	280.54688
0	OCc1ccccc1OC1OC(CO)C(O)C(O)C1O	199	9	0.44444445	0.80000001	5	3.0338204	8.3662558	798	33	6	38	56.605396	1.4896157	18	9	0.23076923	6	39	0	9	0.23076923	33	0	10.66293	7.6103659	6.2407684	3.9224854	0	286.28	20	0	13	0	0	0	0	7	0	0	21	14.698306	8.2840929	9.5789175	4.7996597	0	0.48464775	5.3923173	100	1.9972323	2.797781	-2.797781	0.075099044	0.14024192	2.2085397	93.811127	19.619715	11.154908	51.620865	0	0	12.254904	36.764713	0	0	0	0	43.845215	0.64809024	0.34232098	0.16162348	0.35190979	0.65767902	0.19028629	175.8139	92.86483	43.845215	95.46608	178.41515	51.620865	2.8	-2.7950001	2.8	-2.7950001	0.075000003	0.14025044	0.64809024	0.34232098	0.16162348	0.35190979	0.65767902	0.19028629	175.8139	92.86483	43.845215	95.46608	178.41515	51.620865	0.075000003	0.14025044	16.371881	7.3198571	3.6213019	14.468102	6.4241943	3.1621897	4.6472945	40.496273	23.509726	6.8134413	6	0	0	5	12	2.503756	0	0	0	158.10205	10.962276	67.834602	-1.376	137.92603	0	45.400986	20.926258	3.185575	0	0	70.572739	0	26.169687	6.6964998	10.999887	137.92603	0	42.830101	0	91.498993	20.926258	0	119.61	0.81814861	271.27997	349.91196	-1.1900001	3.6700692	-180.26004	-1205.6809	-308.69666	-9.4945202	9.4945202	0.038570002	86.761482	12.481035	5.6799145	43.76656	0.04243204	-6.4715552	0.81342876	4.3318052	6.832232	25.32622	38.086643	5.620091	-180.87918	-1180.8169	-242.23918	-8.4865904	8.4865904	0.28551	1.4031805	2913.8447	3.1903453	6.0786357	-167.96143	-1178.7278	-265.34442	-9.2782898	9.2782898	0.15509	479.38403	333.62143	145.7626	296.87686	182.50717	934.14001	407.40649	187.85883	526.73352	0.69593769	0.30406228	0.61928821	0.38071182	1.9486256	0.84985405	293.93314	1.1179401	0.15629818	2.837256	1.7497963	1.1216967	256.07812
0	O=C(O)CCC(NC(=O)C(NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C2)C1)C)C(=O)N	199.5	19	0.47368422	0.89999998	10	4.1202064	9.8328028	4456	50	0	72	111.26448	1.5453399	38	19	0.25675675	0	74	5	19	0.25675675	69	0	19.937838	15.372033	12.468757	9.2549505	0	478.59	34	0	24	0	0	0	4	6	0	0	36	24.880104	15.758784	16.075026	9.4923315	0	0.33644459	6.1699252	174	1.2921194	3.5933285	-3.5933285	0.072263718	0.1024518	158.55653	8.5307722	6.2919211	43.095066	62.122295	14.708499	0	97.059494	0	0	0	0	67.834602	14.829332	0.66282219	0.37994206	0.17475466	0.33717784	0.62005794	0.16242318	313.53378	179.72343	82.66394	159.49474	293.30508	76.830795	3.5929999	-3.5929999	3.5929999	-3.5929999	0.07236293	0.10242137	0.66282219	0.37994206	0.17475466	0.33717784	0.62005794	0.16242318	313.53378	179.72343	82.66394	159.49474	293.30508	76.830795	0.07236293	0.10242137	28.569445	12.991926	8.2580643	24.882812	11.266004	7.1390152	8.2449961	76.790131	47.651867	12.5812	6	0	0	6	19	54.267685	0	0	34.790218	243.62611	66.506622	27.133842	0.82889998	86.929436	28.780598	127.27502	43.824806	13.232388	0	0	0	207.55246	33.326015	12.30653	119.31108	0	92.649864	7.9639373	32.897186	207.55246	47.220177	33.326015	167.69	0.7519595	473.02853	636.45715	0.27700001	5.4731216	-275.39053	-2290.4607	-299.70432	-9.7150097	9.7150097	0.62949997	59.33968	8.3695688	-6.2329502	40.754459	0.10593992	-11.653305	0.18458836	7.1657753	2.0485251	2.7593491	46.987408	4.127284	-276.29214	-2259.2646	-247.21924	-10.23142	10.23142	0.62412	0.69267064	21013.236	6.6262021	4.9973507	-253.43304	-2251.636	-291.94455	-9.3561401	9.3561401	0.34259999	810.36615	591.30853	219.05766	605.75043	204.61575	2124.5715	787.07416	372.25085	1337.4973	0.72968066	0.27031934	0.74750209	0.25249791	2.6217425	0.97125745	521.03082	1.0513768	0.036161881	6.3110433	1.8425326	1.2001256	455.20312
0	O=C1CC2CC(O)CCC2(C)C2CCC3(C)C(=O)CCC3C12	199.5	10	0.5	1	5	2.9304628	8.6576719	889	47	0	50	62.121361	1.2424272	28	3	0.056603774	0	53	2	3	0.056603774	51	0	13.807316	12.543606	9.1015177	8.43507	0	304.42999	22	0	19	0	0	0	0	3	0	0	25	15.698306	12.698306	10.359844	8.6277933	0	0.47938794	5.643856	132	1.6729476	1.4178671	-1.4178671	0.14795199	0.27631399	128.30266	9.1703148	16.917038	0	10.324173	0	0	52.207878	37.495354	0	0	0	27.133842	7.7675405	0.84368265	0.43068275	0.12063295	0.15631737	0.56931728	0.035684418	244.09325	124.60461	34.901382	45.225555	164.71419	10.324173	1.4170001	-1.418	1.4170001	-1.418	0.14820042	0.27644569	0.84368265	0.43068275	0.12063295	0.15631737	0.56931728	0.035684418	244.09325	124.60461	34.901382	45.225555	164.71419	10.324173	0.14820042	0.27644569	15.5232	4.9970255	2.0424616	14.249318	4.5673671	1.8610653	2.9582667	54.516205	32.525795	8.4574881	3	0	0	1	17	27.133842	0	0	0	202.57753	16.917038	13.566921	3.1380999	25.385227	11.375222	54.193081	0	17.643185	0	0	0	150.94725	66.652031	8.3130798	47.724434	25.385227	17.643185	6.4686494	0	150.94725	11.375222	66.652031	54.369999	0.70251024	289.31882	433.34598	2.04	3.1147771	-163.98256	-1334.6155	-157.55646	-10.07541	10.07541	0.76174998	79.77269	23.304653	-0.62043989	36.71825	0.032507576	-6.0413842	0.24796517	8.1292915	0.042547539	11.340026	37.338688	2.7939487	-164.48265	-1311.0947	-110.01071	-10.41009	10.41009	0.56134999	0.55360192	3635.364	3.4556539	3.1691258	-154.63393	-1317.2383	-154.45514	-10.32449	10.32449	0.69395	498.25607	372.21277	126.04329	398.10614	100.14993	527.42554	178.72939	246.16948	348.69611	0.74703109	0.25296891	0.79899907	0.20100093	1.0585431	0.3587099	324.29581	0.98580849	0.15057799	3.0534661	1.5086302	1.1848786	308.8125
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1cccc(N)c1)C	199.5	12	0.5	1	6	3.3544509	9.3521442	1916	49	18	47	69.558243	1.4799626	19	6	0.12	18	50	3	7	0.14	29	0	15.332793	13.005553	8.8938408	7.059401	0	369.42398	28	0	23	0	0	0	3	2	0	0	31	19.672998	15.38854	13.558551	10.010003	0	0.39893496	5.9541965	150	1.5161473	2.0982275	-2.0982275	0.12753589	0.17078957	21.704248	92.915283	17.238026	0	10.324173	12.949531	0	92.2771	85.784325	0	0	0	19.249496	14.418659	0.84478623	0.57713866	0.091773644	0.15521379	0.42286131	0.063440144	309.91898	211.72958	33.668156	56.94186	155.13126	23.273705	2.099	-2.0999999	2.099	-2.0999999	0.12767985	0.17047618	0.84478623	0.57713866	0.091773644	0.15521379	0.42286131	0.063440144	309.91898	211.72958	33.668156	56.94186	155.13126	23.273705	0.12767985	0.17047618	21.240376	9.4276857	4.54179	14.31095	6.2506828	2.9769118	3.1947577	58.053066	24.368933	10.881239	3	0	0	2	16	19.249496	0	0	17.742489	239.33595	54.905807	13.566921	5.0088	36.0215	8.0155315	23.862217	25.385227	3.185575	19.971104	0	234.60483	0	44.353004	11.32022	23.862217	16.78553	28.509541	6.37115	16.270418	262.25858	8.0155315	33.326015	78.919998	0.72027498	366.86084	512.89301	3.8889999	5.017127	-193.64151	-1500.9095	56.6991	-8.3242798	8.3242798	-0.81731999	128.10178	13.041492	-0.72830534	67.594597	0.24505328	-3.5243173	1.8383359	6.3949027	0.49506122	38.9874	68.322899	5.41329	-193.96407	-1491.8784	34.903111	-8.4506798	8.4506798	-0.85891998	0.5564394	6824.8442	4.2981725	4.7964964	-177.37144	-1468.186	26.415859	-8.4141798	8.4141798	-0.87068999	638.35895	377.87521	260.48376	564.90076	73.458214	793.16003	547.01587	117.39144	246.14415	0.59194785	0.40805218	0.8849265	0.11507352	1.2424985	0.85690957	391.57111	1.0135089	0.045590159	4.1546788	2.2536643	0.88710082	364.5
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C)c1ccccc1C	199.5	16	0.5	1	8	3.6940718	10.154646	4139	68	17	61	99.844139	1.6367892	24	11	0.16923077	17	65	5	11	0.16923077	43	0	20.718954	16.48061	11.798003	8.3051834	0	500.51099	37	0	27	0	0	0	4	6	0	0	41	26.429993	18.446865	17.73929	10.721981	0	0.32703882	6.3575521	204	1.3562927	3.0230308	-3.0230308	0.10411906	0.10271288	55.45002	84.177734	6.6995511	11.60448	21.408051	12.949531	14.708499	113.96396	63.483059	10.885262	9.4210396	5.9023595	54.267685	2.503756	0.76094586	0.55715275	0.13408312	0.23905414	0.44284722	0.10497103	355.68509	260.42712	62.673798	111.73988	206.99786	49.066082	3.023	-3.023	3.023	-3.023	0.10420112	0.10287794	0.76094586	0.55715275	0.13408312	0.23905414	0.44284722	0.10497103	355.68509	260.42712	62.673798	111.73988	206.99786	49.066082	0.10420112	0.10287794	28.525877	11.851653	5.2538819	20.496637	8.4317665	3.7111812	4.6708884	72.735031	37.86097	13.429182	6	0	0	0	18	74.573982	0	0	0	283.45291	90.969955	0	3.1013601	3.1243138	45.146969	76.411736	20.926258	67.205452	19.399862	0	143.90222	0	136.06081	13.2795	117.66752	37.839439	7.53511	21.53887	5.513495	141.14548	47.633648	133.30406	120.16	0.78022337	467.42499	641.49707	2.7909999	6.6421537	-283.15973	-2433.0835	30.77648	-9.3866701	9.3866701	-0.85064	124.03076	42.238544	-5.7770672	52.529472	0.4293907	-3.3266537	0.59584683	7.892621	1.0222697	20.344887	58.306541	6.4578876	-283.96613	-2401.3215	-52.751598	-9.5937796	9.5937796	-0.77135003	0.55786914	12503.882	4.9982228	6.7480855	-259.08673	-2383.7585	-41.992489	-9.5195503	9.5195503	-0.95915002	774.9837	437.32574	337.65796	649.13013	125.85356	1322.0358	1020.7401	99.66777	301.29568	0.56430316	0.43569687	0.83760488	0.1623951	1.7058884	1.3171116	499.13599	1.0884371	0.074455194	4.6470656	2.9387879	1.2680205	459.84375
0	O=C(O)c1ccc(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)cc1	199.5	13	0.46153846	0.85714287	7	3.5139229	8.8493738	1472	37	15	37	61.54755	1.6634473	13	7	0.17948718	16	39	2	8	0.20512821	20	1	12.763119	9.6188021	7.0889096	4.3987174	0	319.32401	24	0	17	0	0	0	5	2	0	0	26	17.104084	11.405413	11.596556	6.357738	0	0.43739632	5.7004399	124	1.4742992	2.0553591	-2.0553591	0.14169639	0.15933444	44.94294	47.52219	20.299505	26.509127	10.324173	14.708499	0	73.529427	24.509808	0	31.038883	5.6825762	13.566921	7.7675405	0.83754855	0.48718596	0.084322423	0.16245148	0.51281404	0.078129053	268.35187	156.09515	27.017036	52.049709	164.30643	25.032671	2.0580001	-2.053	2.0580001	-2.053	0.14139941	0.15927911	0.83754855	0.48718596	0.084322423	0.16245148	0.51281404	0.078129053	268.35187	156.09515	27.017036	52.049709	164.30643	25.032671	0.14139941	0.15927911	18.781065	8.5895061	4.4114585	12.22535	5.4763813	2.7707145	2.7896118	45.69231	19.789692	8.9023504	5	0	0	3	11	32.846104	0	0	9.4210396	182.87546	52.697266	27.133842	2.970484	0	47.075062	0	73.046326	29.375711	16.663008	0	145.43375	0	35.653934	9.0169001	23.862217	66.406982	25.385227	22.115242	24.93325	141.14548	10.502212	32.897186	103.3	0.76931202	320.40158	415.07736	2.7019999	5.4302368	-174.62459	-1131.6597	99.725502	-8.7430096	8.7430096	-1.22978	74.847641	14.90955	4.0814524	48.491467	0.048940603	-5.507731	0.18671565	3.2675133	0.57941228	7.9434571	44.410011	5.8439393	-174.9371	-1128.9625	62.680439	-8.901	8.901	-1.19065	0.87296093	6674.791	4.5719666	5.9713621	-156.534	-1102.4003	65.944031	-8.9490995	8.9490995	-1.3446701	561.84753	311.3302	250.51735	453.77933	108.06822	640.71759	514.31213	60.812851	126.40543	0.55411863	0.44588137	0.80765563	0.19234438	1.1403762	0.91539443	328.28287	1.0512724	0.007554385	4.3746781	1.9547075	0.38022938	303.75
0	O=C(c1ccc2CCc3cccc1c32)C(=NN)c1ccccc1	199.5	10	0.5	1	5	3.129909	8.7749119	1111	40	16	39	53.692123	1.3767211	16	4	0.095238097	17	42	2	5	0.11904762	23	0	12.620528	11.187716	7.7084208	7.022491	0	300.36099	23	0	20	0	0	0	2	1	0	0	26	15.811191	13.104083	11.292025	9.5993195	0	0.46357921	5.7004399	126	1.4954405	1.4198403	-1.4198403	0.15041558	0.20068209	21.478622	42.653858	23.937576	0	8.458519	0	0	26.236786	122.54904	0	9.4210396	10.389583	13.566921	0	0.88368869	0.65363699	0.085960515	0.1163113	0.34636301	0.030350786	246.27693	182.16336	23.956503	32.415024	96.52858	8.458519	1.421	-1.418	1.421	-1.418	0.15059817	0.20098731	0.88368869	0.65363699	0.085960515	0.1163113	0.34636301	0.030350786	246.27693	182.16336	23.956503	32.415024	96.52858	8.458519	0.15059817	0.20098731	16.467455	7.0869246	3.0178328	11.219958	4.7364678	1.9875377	2.310564	48.870689	17.789312	9.1534901	2	0	0	1	18	22.987961	0	0	21.480953	202.95317	15.158071	0	3.48404	32.774666	8.4443588	0	0	36.604515	54.399818	0	181.57777	0	0	9.2852898	23.862217	16.663008	0	12.7423	37.920593	214.16866	8.4443588	0	55.450001	0.70811182	278.69196	424.17169	4.1370001	2.282563	-152.33211	-1099.8098	79.3927	-8.7004099	8.7004099	-0.80893999	98.333168	17.332764	3.5752821	57.68634	0.017043049	-2.3962405	1.5778339	13.497228	8.1691427	8.2219582	54.111057	1.954329	-152.52052	-1089.567	70.042549	-8.7322102	8.7322102	-0.87756002	0.39764553	3829.5933	3.5707097	2.2723467	-140.14436	-1075.9519	75.33255	-8.8070498	8.8070498	-0.92916	537.82635	304.45981	233.36659	508.74304	29.083338	432.63736	330.91382	71.093208	101.72355	0.56609309	0.43390691	0.94592428	0.054075699	0.80441827	0.61528003	319.27979	1.0084516	0.21436308	3.3795476	1.6063713	1.5647089	297.84375
0	FC(F)(F)C(C(=O)Nc1cccc([N+](=O)[O-])c1)C(F)(F)F	199.5	9	0.44444445	0.80000001	5	3.0954826	8.5038919	930	31	6	27	57.388245	2.1254904	6	6	0.22222222	6	27	2	6	0.22222222	19	0	9.8264971	5.3867512	5.1141653	2.6873927	0	316.15698	21	0	10	0	6	0	2	3	0	0	21	16.422285	6.1378284	9.4255571	3.5436769	0	0.45371634	5.3923173	106	2.7217979	2.2222569	-2.2222569	0.18431789	0.14633627	31.209358	25.354963	0	8.6190128	12.949531	6.6995511	18.091003	12.254904	12.254904	0	71.451813	0	47.497971	0.13689101	0.65367931	0.5824945	0.19322927	0.34632069	0.41750553	0.15309143	161.14496	143.59648	47.634861	85.374947	102.92342	37.740086	2.2249999	-2.224	2.2249999	-2.224	0.18426967	0.1461331	0.65367931	0.5824945	0.19322927	0.34632069	0.41750553	0.15309143	161.14496	143.59648	47.634861	85.374947	102.92342	37.740086	0.18426967	0.1461331	19.047619	7.0507812	5.6055365	14.484632	5.2824926	4.1518188	3.6435695	29.548758	16.651241	5.6301446	1	0	0	1	14	13.566921	0	0	5.6825762	159.01337	60.279682	0	3.2741001	0	45.874184	23.862217	50.935009	4.4107962	0	0	70.572739	0	95.274178	5.7326102	30.947832	89.760681	70.864838	0	23.524246	70.572739	5.2587838	0	74.919998	1.1023294	246.5199	286.80811	2.51352	2.2136252	-244.8757	-1280.1652	-310.49704	-9.9947796	9.9947796	-1.3221	41.133492	8.6831484	-11.955262	20.967278	0.028192382	-7.7914748	0.84834439	2.0757163	1.3599235	8.5308132	32.922539	4.6135674	-243.59384	-1270.7236	-276.64972	-10.43718	10.43718	-1.36259	0.65460968	4250.4009	3.6666002	2.2664661	-222.17778	-1227.6012	-330.55667	-9.9365101	9.9365101	-1.4141999	435.418	144.16154	291.25644	319.48776	115.93023	320.75943	647.75433	147.09491	326.9949	0.33108771	0.66891229	0.73374957	0.26625043	0.73667014	1.4876609	247.49095	1.4752148	0.039403722	3.1617742	1.4617319	0.62762392	214.3125
0	N1=NC=2CC3C=CC=C[C+]3[C-]C=2[nH0]2[nH0]c[nH0]c12	200	8	0.5	1	4	2.7587535	7.8874741	467	28	5	26	39.052917	1.5020353	9	0	0	5	29	4	0	0	20	0	8.9846268	6.7485585	5.5342674	3.4998355	0	223.239	17	0	12	0	0	0	5	0	0	0	20	11.242276	7.8364987	8.4158163	4.6161566	0	0.58005506	5.321928	98	1.5373204	1.2498237	-1.2498237	0.21590041	0.18147691	19.440624	36.015999	29.767698	0	0	15.681574	0	31.209358	24.509808	9.4210396	28.790041	0	0	0	0.91951406	0.48209867	0	0.080485962	0.5179013	0.080485962	179.15457	93.930244	0	15.681574	100.9059	15.681574	1.25	-1.248	1.25	-1.248	0.21600001	0.18189102	0.91951406	0.48209867	0	0.080485962	0.5179013	0.080485962	179.15457	93.930244	0	15.681574	100.9059	15.681574	0.21600001	0.18189102	10.88	4.2806182	1.7777778	7.5207043	2.8836093	1.1730505	1.2756925	32.621136	14.458863	6.107513	4	0	0	0	7	33.945694	0	0	0	106.04153	47.09771	0	2.4686799	0	35.225109	0	4.4107962	4.4107962	36.082764	18.868406	90.115013	18.868406	1.8990928	6.1683998	0	68.551125	8.8215923	2.7567475	23.524246	106.22667	0	0	55.43	0.7755577	194.83615	287.8432	0.81	5.7122726	-116.63766	-697.91217	194.17075	-8.9323502	8.9323502	-1.58632	38.642319	11.197818	0.70284659	25.740808	0.034730062	-11.760901	-0.42408645	2.7266121	0.070848197	-0.63356262	25.03796	5.4002371	-116.82446	-698.04663	131.69415	-9.0722198	9.0722198	-1.69778	1.5739931	1885.9999	2.9066036	5.5577197	-102.66347	-675.32385	156.00551	-9.0237198	9.0237198	-1.76809	405.25421	249.82843	155.42578	387.26688	17.98735	312.28555	193.97137	94.402657	118.31417	0.61647338	0.38352662	0.95561463	0.044385351	0.77059174	0.47864121	222.68977	1.086569	0.10357951	2.657552	1.5171593	0.85530043	205.45312
0	O1C(=N)C(C#N)=Cc2ccccc12	200	7	0.42857143	0.75	4	2.5055313	7.1040564	232	19	6	19	29.981567	1.5779772	6	1	0.050000001	6	20	2	2	0.1	11	1	6.7422132	5.3867512	3.7865555	2.9047005	0	170.17099	13	0	10	0	0	0	2	1	0	0	14	9.2591486	6.5520415	6.3088617	4.2079082	0	0.64772749	4.8073549	66	1.9938474	0.99017358	-0.99017358	0.19072083	0.29245237	2.2085397	29.78545	22.508045	21.568544	0	0	0	24.509808	36.764713	0	17.742489	0	14.700561	0	0.91341823	0.55196768	0.086581782	0.086581782	0.44803232	0	155.08759	93.717567	14.700561	14.700561	76.07058	0	0.99000001	-0.991	0.99000001	-0.991	0.19090909	0.29263371	0.91341823	0.55196768	0.086581782	0.086581782	0.44803232	0	155.08759	93.717567	14.700561	14.700561	76.07058	0	0.19090909	0.29263371	9.5510206	4.0221605	1.92	5.6285872	2.2510049	1.0275881	0.97461367	24.602758	9.1352425	4.8882251	2	0	0	1	8	17.742489	0	0	0	103.75906	23.911806	17.742489	1.963254	10.999887	4.8146005	0	47.661102	3.185575	3.185575	0	102.24471	17.643185	5.2434282	4.8386698	0	42.059242	31.671967	28.216324	0	70.572739	22.457785	0	56.869999	0.75201297	169.78815	226.28732	1.655	4.9486794	-90.825523	-448.11841	69.24221	-9.34027	9.34027	-1.3464	37.858604	12.601182	-0.59799165	23.533037	0.0000419	-5.5699773	0.19208021	1.5960131	0.098276503	-0.063751809	24.131029	5.0707278	-90.948196	-447.19516	49.96632	-9.2561398	9.2561398	-1.40789	0.57546085	1159.6741	2.6105089	4.5379901	-82.076256	-434.97702	60.495529	-9.2839804	9.2839804	-1.46666	358.38797	176.69376	181.69421	314.88666	43.501316	174.92682	180.05898	5.0004606	5.1321502	0.49302366	0.50697631	0.87861949	0.12138051	0.48809344	0.50241351	182.03067	1.0263824	0.000000327	2.5073507	1.4620548	0.001433242	165.79688
0	O=C(O)C(C=CCC(C)C)C1=CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1	200	15	0.46666667	0.875	8	3.6225669	9.5066099	2470	58	0	72	84.620415	1.1752836	42	11	0.14666666	0	75	3	12	0.16	72	0	19.44014	18.137465	12.429585	11.743654	0	414.63	30	0	27	0	0	0	0	3	0	0	33	21.681435	18.681435	14.164375	12.432324	0	0.37824166	6.044394	168	1.4409704	2.0745909	-2.0745909	0.13041209	0.18858595	153.55389	21.966473	0	0	20.648346	14.708499	0	78.311821	113.96396	0	0	0	13.566921	15.535081	0.8508777	0.51214629	0.067326002	0.14912227	0.48785374	0.081796266	367.79614	221.37778	29.102001	64.458847	210.87721	35.356846	2.0769999	-2.072	2.0769999	-2.072	0.13047665	0.18870656	0.8508777	0.51214629	0.067326002	0.14912227	0.48785374	0.081796266	367.79614	221.37778	29.102001	64.458847	210.87721	35.356846	0.13047665	0.18870656	23.168043	8.7412529	4.0833335	21.278419	8.0038614	3.7308137	5.6769838	77.931305	46.872692	12.077267	3	0	0	3	26	0	0	0	0	331.25403	14.708499	40.700764	6.2294002	25.385227	7.7454643	30.330866	25.385227	26.464777	3.185575	0	52.929554	169.81564	133.30406	12.09206	23.862217	25.385227	51.850002	9.6542244	0	222.74521	7.7454643	133.30406	57.529999	0.66413122	432.255	624.3194	5.7140002	2.7685659	-216.78481	-2052.0715	-172.82533	-9.5271196	9.5271196	0.67922997	101.06593	27.696054	0.39073455	60.248802	0.003868913	-6.9296021	0.43006852	12.457091	0.92324293	0.23003684	59.858067	2.7405908	-217.4537	-2016.3479	-108.59513	-9.8379097	9.8379097	0.37031001	0.3823204	9536.6758	4.7958784	2.8558793	-205.11789	-2030.5073	-163.94534	-9.6352901	9.6352901	0.49579	697.77203	513.98456	183.78746	586.875	110.89699	1067.5459	380.80762	330.19708	686.73828	0.73660815	0.26339185	0.84106988	0.15893012	1.5299351	0.54574788	474.93961	0.93513477	0.083776586	4.5217314	1.894437	1.3087783	443.39062
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=NNC=1C(=O)N(N(C)C=1C)c1ccccc1	200	16	0.5	1	8	3.7212596	9.9750633	3709	66	12	56	95.282623	1.7014755	21	8	0.13333334	12	60	7	9	0.15000001	41	0	19.104179	14.196153	10.680902	6.2380338	1	471.47699	35	0	24	0	0	0	7	4	0	0	39	24.852642	16.292164	16.807438	8.7103434	0	0.34185782	6.2854023	194	1.2726338	3.1454208	-3.1454208	0.093334891	0.11392538	93.773941	62.454636	13.399102	23.937576	10.324173	38.848595	0	55.51239	73.529427	0	22.717434	3.8753545	40.700764	7.7675405	0.77281308	0.4567686	0.11714159	0.22718693	0.54323143	0.11004535	345.32449	204.10291	52.343658	101.51643	242.73802	49.172764	3.145	-3.145	3.145	-3.145	0.093481719	0.11383148	0.77281308	0.4567686	0.11714159	0.22718693	0.54323143	0.11004535	345.32449	204.10291	52.343658	101.51643	242.73802	49.172764	0.093481719	0.11383148	26.60092	11.00654	4.8188233	18.180367	7.43116	3.2247663	3.8600345	67.15065	31.771347	12.502797	6	0	0	3	14	59.542843	0	0	18.842079	243.90091	87.504417	13.566921	1.4886	41.902561	24.291637	71.586647	25.385227	3.185575	107.81946	0	164.03209	0	38.839512	12.99402	71.586647	36.327808	67.287788	11.884645	10.756924	158.78867	21.289846	99.120392	129.94	0.7880125	446.84094	598.31158	1.936	9.0189676	-263.87772	-2209.1162	113.05635	-8.3769398	8.3769398	-1.0288	142.62984	51.001873	4.1856356	67.817619	0.52093619	-12.273047	0.65257651	6.2260656	0.9241637	16.410765	63.631985	7.8566251	-264.50269	-2192.6255	41.983021	-8.7425499	8.7425499	-1.0542001	1.2175697	11322.501	4.900506	8.7710733	-237.3297	-2155.3298	38.88625	-8.3849297	8.3849297	-1.08312	716.77789	445.32825	271.44962	571.88452	144.89336	1400.5574	853.70905	173.87865	546.84833	0.62129188	0.37870812	0.7978546	0.20214541	1.9539629	1.1910371	462.62756	1.1043233	0.063180655	4.7245574	2.2019584	1.1875535	426.9375
0	s1c2ccccc2[nH0]c1C(=NNc1cccc(c1)C(=O)O)C#N	200	12	0.5	1	6	3.4339783	8.7349777	1305	33	15	33	59.245724	1.795325	10	6	0.17142858	16	35	2	7	0.2	16	1	12.540649	8.6188021	7.4192271	4.3987174	0	322.34799	23	0	16	0	0	0	4	2	0	1	25	16.233841	10.405413	11.169035	6.357738	0	0.45137304	5.643856	118	1.4654498	1.8465533	-1.8465533	0.1577457	0.1773515	8.9080906	49.498253	20.299505	35.079182	10.324173	14.708499	0	53.204216	49.019615	0	31.038883	0	19.249496	7.7675405	0.82597744	0.535878	0.090328544	0.17402257	0.46412197	0.083694033	247.04774	160.27975	27.017036	52.049709	138.8177	25.032671	1.847	-1.846	1.847	-1.846	0.15755279	0.17713976	0.82597744	0.535878	0.090328544	0.17402257	0.46412197	0.083694033	247.04774	160.27975	27.017036	52.049709	138.8177	25.032671	0.15755279	0.17713976	17.811199	8.3927336	4.5454545	12.303086	5.6908255	3.0389092	3.0441182	43.73193	16.81007	8.8859844	5	0	0	3	12	32.846104	0	0	9.4210396	172.92122	43.482765	27.133842	3.3342841	0	45.175968	0	73.046326	27.977365	16.663008	0	144.0354	0	34.034435	8.8794003	23.862217	64.507896	25.385227	20.716896	23.534904	141.14548	10.502212	31.277687	98.370003	0.81580615	299.09744	395.12817	3.227	5.5148439	-166.77426	-1029.1924	79.977928	-9.03755	9.03755	-1.3835599	67.855057	15.865125	1.2796997	41.338398	0.030309862	-8.1639967	-0.36088178	3.0095751	0.47902703	7.9725332	40.058697	5.9606252	-168.49474	-1029.719	53.05267	-9.2007704	9.2007704	-1.44634	0.89651388	6647.9756	4.5413213	5.9126325	-150.41174	-999.32245	74.343529	-9.2225103	9.2225103	-1.67554	555.81696	291.95941	263.85751	447.86282	107.95412	539.24902	487.08096	28.101906	52.168076	0.52527982	0.47472018	0.80577397	0.19422603	0.97019184	0.87633348	319.14563	1.1009858	0.004659067	4.6234031	1.6330873	0.31558129	292.78125
0	O=C(N)c1c(N)[nH0]([nH0]c1c1ccccc1)c1ccccc1	200	10	0.5	1	5	3.034874	8.5173464	876	33	17	35	54.221935	1.5491982	14	5	0.13513513	17	37	1	5	0.13513513	19	0	11.230879	8.7735023	6.4736619	4.8213673	0	278.315	21	0	16	0	0	0	4	1	0	0	23	14.819627	10.53517	10.18154	6.9663267	0	0.48250595	5.523562	110	1.7295624	1.8466647	-1.8466647	0.13791184	0.19804135	2.2085397	49.353413	37.336681	17.238026	0	12.949531	0	24.509808	98.03923	0	9.4210396	0	20.21804	6.6511192	0.85672885	0.57151747	0.096677586	0.14327113	0.42848253	0.046593547	238.10674	158.83923	26.86916	39.818691	119.08619	12.949531	1.848	-1.847	1.848	-1.847	0.13798702	0.19815917	0.85672885	0.57151747	0.096677586	0.14327113	0.42848253	0.046593547	238.10674	158.83923	26.86916	39.818691	119.08619	12.949531	0.13798702	0.19815917	15.879017	7.0507812	3.3471074	10.54862	4.5784235	2.1354957	2.2998121	42.697102	16.922897	8.109931	2	0	0	2	12	22.987961	0	0	35.484978	162.50203	37.539196	0	2.2204001	65.794373	23.698362	0	0	27.047791	0	0	185.13092	0	2.3279202	8.1930304	23.862217	18.439579	0	3.185575	43.924179	209.32903	5.2587838	0	86.93	0.73467571	277.92542	378.82703	2.1300001	2.4428387	-146.86729	-981.22333	89.11528	-8.7419395	8.7419395	-0.24329001	63.276527	8.5082788	-2.7884481	37.512455	0.12618375	-4.7500167	0.97517741	4.0032935	0.85835445	12.151139	40.300903	3.0049746	-147.11996	-974.87549	58.527569	-9.32236	9.32236	-0.21292999	0.25426769	3452.3503	3.5219982	1.8444585	-132.35254	-956.39398	82.797501	-8.9558001	8.9558001	-0.57438999	505.38867	302.16278	203.22589	451.97916	53.409534	558.39685	375.35822	98.936897	183.0386	0.59788197	0.40211803	0.89431989	0.10568012	1.1048859	0.74271196	296.52509	1.0372792	0.058523368	3.400023	1.9392997	0.82252014	268.3125
0	O=C(OC1CC(C)CCC1C(C)C)C(C(=O)C)C(C)C(C(=O)OC1CC(C)CCC1C(C)C)C(=O)C	200	14	0.5	1	7	3.6902609	10.079329	4037	60	0	86	107.74947	1.2529007	50	21	0.24137931	0	87	4	21	0.24137931	83	0	24.042984	21.593494	14.158288	12.462139	1	506.724	36	0	30	0	0	0	0	6	0	0	37	27.317108	21.902895	16.737865	12.795472	0	0.31581879	6.2094536	180	2.1894956	2.6261802	-2.6261802	0.10396717	0.11844217	204.73853	18.34063	16.917038	0	0	29.416998	0	72.300606	148.63637	0	0	0	54.267685	5.0075121	0.83863157	0.50982392	0.10784654	0.16136844	0.49017605	0.053521909	460.93317	280.21216	59.275196	88.692192	269.41321	29.416998	2.6210001	-2.625	2.6210001	-2.625	0.10415871	0.11847619	0.83863157	0.50982392	0.10784654	0.16136844	0.49017605	0.053521909	460.93317	280.21216	59.275196	88.692192	269.41321	29.416998	0.10415871	0.11847619	32.213295	14.403703	8.757576	29.040842	12.945315	7.8539286	10.442858	90.951653	62.324348	14.29819	4	0	0	0	26	54.267685	0	0	0	396.32092	51.341549	0	6.0409002	0	26.86615	130.38594	0	39.697166	0	0	0	113.21043	299.93414	13.9952	117.44864	0	39.697166	12.937299	0	113.21043	26.86615	299.93414	86.739998	0.68015063	549.62537	745.01733	6.8699999	2.0082603	-279.95367	-2942.707	-328.27524	-10.68937	10.68937	0.32892001	86.856682	24.870445	-6.8772497	45.963615	0.085714474	2.5889714	0.3783052	10.823385	1.1694885	4.7352147	52.840866	1.747277	-280.95093	-2876.751	-244.0282	-11.01101	11.01101	0.11756	0.40779001	10815.25	4.6198997	2.112004	-264.12579	-2903.9529	-311.56775	-10.83705	10.83705	0.26350999	792.68518	559.70972	232.97548	714.47534	78.209892	1466.9991	611.56067	326.73425	855.43854	0.70609331	0.29390669	0.90133548	0.0986645	1.8506706	0.77150506	595.82477	0.9325493	0.10940391	4.2927651	2.394413	1.4198862	543.375
0	O=C(N)NN=C(OC1CC(C)CCC1C(C)C)C(C(=O)C)C(C)C(C(=O)OC1CC(C)CCC1C(C)C)C(=O)C	200	14	0.5	1	7	3.6942015	10.405846	5174	65	0	93	130.71724	1.4055617	53	24	0.25531915	0	94	5	25	0.26595744	89	0	26.067547	22.093494	15.144176	12.462139	1	563.77997	40	0	31	0	0	0	3	6	0	0	41	30.308672	22.480246	18.631714	12.795472	0	0.29168332	6.3575521	198	2.338907	3.3509948	-3.3509948	0.099596009	0.10463484	204.73853	18.34063	16.917038	38.806568	0	14.708499	17.440542	72.300606	148.63637	9.4210396	0	17.442276	40.700764	11.658631	0.83317167	0.49117008	0.11422084	0.16682833	0.50882989	0.052607492	509.1608	300.1597	69.801666	101.95071	310.95181	32.14904	3.3469999	-3.3499999	3.3469999	-3.3499999	0.099790856	0.10477612	0.83317167	0.49117008	0.11422084	0.16682833	0.50882989	0.052607492	509.1608	300.1597	69.801666	101.95071	310.95181	32.14904	0.099790856	0.10477612	36.192741	16.740786	10.598691	32.20739	14.851182	9.3820419	11.957946	98.012032	65.603973	15.692534	5	0	0	2	26	63.688725	0	0	27.163528	396.32092	67.023125	0	5.4960999	50.785416	28.765244	106.52372	0	39.697166	16.663008	0	0	113.21043	323.79636	15.50991	117.44864	16.663008	57.585392	12.937299	32.897186	113.21043	28.765244	299.93414	137.14999	0.69684643	611.11151	809.0448	6.3559999	2.7984462	-314.15161	-3475.6353	-270.75742	-9.1034498	9.1034498	0.49344	95.924049	41.113815	-10.311453	43.985134	0.32762957	-3.9342761	1.4722854	10.868724	2.4643073	-1.8435397	54.296585	0							0.65166324	12688.363	4.7440362	0							841.96942	593.97021	247.99924	738.35083	103.61865	1988.0183	830.79749	345.97098	1157.2208	0.7054534	0.2945466	0.87693298	0.12306699	2.3611524	0.98673111	643.76904	0.97331929	0.17198659	4.517591	2.0276392	1.8735023	579.23438
0	S1c2[nH0][nH0]c([nH0]2N=C1C(=O)C)C(F)(F)F	200	7	0.42857143	0.75	4	2.6611547	7.518436	345	21	5	18	42.039101	2.3355055	3	3	0.15789473	5	19	2	3	0.15789473	12	0	8.0557413	3.5	4.5138497	1	0	236.177	15	0	6	0	3	0	4	1	0	1	16	11.215178	3.809401	6.8928652	1.1993587	0	0.59002918	5	82	2.0631602	1.3790922	-1.3790922	0.32931322	0.21036027	31.543835	0	0	17.134132	13.166624	11.190562	9.0455017	19.760618	0	18.842079	45.146946	0	13.566921	0	0.73818094	0.5424642	0.075625032	0.26181903	0.45753583	0.18619402	132.42761	97.316566	13.566921	46.969608	82.080658	33.402691	1.38	-1.378	1.38	-1.378	0.32898551	0.21044993	0.73818094	0.5424642	0.075625032	0.26181903	0.45753583	0.18619402	132.42761	97.316566	13.566921	46.969608	82.080658	33.402691	0.32898551	0.21044993	11.484375	3.7855999	2.0978148	8.8391314	2.8541279	1.5550258	1.6818675	22.33338	13.426621	4.5469432	4	0	0	0	6	41.83004	0	0	0	93.940475	41.491318	0	1.2367001	0	41.912102	23.862217	0	2.3279202	17.356087	7.7595162	0	0	110.4259	4.4513001	23.862217	96.645935	8.4525948	2.3279202	0	0	6.8095174	65.545555	60.139999	1.1230377	179.39722	210.30194	0.95976001	5.3629456	-156.28938	-712.11578	-44.945549	-9.9612503	9.9612503	-1.64552	30.123247	21.090616	5.1121016	6.7285681	0.041213013	-1.3729371	-0.74484181	0.96192527	0.24803925	2.0457652	1.6164669	5.1347361	-157.24367	-714.97174	-102.71913	-10.68884	10.68884	-1.84216	0.52221328	1827.3354	2.7815721	5.1172385	-138.95341	-675.07147	-73.507736	-10.38532	10.38532	-2.0471799	365.3317	122.02312	243.30858	302.03287	63.29884	168.39189	335.27924	121.28547	166.88733	0.33400637	0.66599363	0.82673597	0.17326403	0.4609288	0.91773921	191.19267	1.4655156	0.073342524	2.6158197	1.2427955	0.70841175	161.15625
0	Sc1[nH0][nH0]c([nH0]1N=Cc1ccc(N(C)C)cc1)C(F)(F)F	200	11	0.45454547	0.83333331	6	3.3318374	8.4627056	1014	30	11	33	64.061378	1.9412539	12	7	0.20588236	11	34	1	8	0.23529412	22	0	12.098353	7.3867512	6.2684693	2.3600423	1	315.323	21	0	12	0	3	0	5	0	0	1	22	15.620955	8.3449354	9.7867126	3.3299165	0	0.46827638	5.4594316	108	1.8044292	1.6791691	-1.6791691	0.27046275	0.16688561	32.291866	38.072845	7.7810974	0	13.166624	11.190562	9.0455017	73.195724	24.509808	45.205067	45.146946	0	0	0	0.8885113	0.62768275	0	0.1114887	0.37231725	0.1114887	266.20337	188.05754	0	33.402691	111.5485	33.402691	1.675	-1.679	1.675	-1.679	0.27104479	0.16676593	0.8885113	0.62768275	0	0.1114887	0.37231725	0.1114887	266.20337	188.05754	0	33.402691	111.5485	33.402691	0.27104479	0.16676593	17.355371	7.0507812	4.4875345	13.730902	5.5082188	3.4718103	3.6015623	39.192516	24.287483	7.5278363	3	0	0	0	13	28.263119	0	0	0	229.69687	31.056738	0	2.6173	3.1243138	35.102585	17.214357	0	5.513495	129.25757	7.7595162	70.572739	0	47.637089	7.6155	0	96.645935	11.576909	5.513495	2.7567475	70.572739	0	129.11584	85.110001	0.88864887	299.60605	354.8342	3.35376	9.1053181	-190.05571	-1107.8931	6.07548	-8.5304098	8.5304098	-1.00604	62.695297	13.484379	4.3854389	36.688679	0.1231183	-1.459903	0.94481671	2.1166742	0.46369207	9.3376293	32.303242	9.1638994	-191.02708	-1107.4458	-35.720959	-8.8523502	8.8523502	-1.08148	0.59714872	4881.9844	3.9347794	9.6661291	-170.1097	-1064.4967	-28.72658	-8.5604095	8.5604095	-1.30765	523.55945	227.09593	296.4635	499.47479	24.084646	380.38568	497.76221	69.367569	117.37653	0.43375388	0.56624615	0.95399827	0.046001744	0.7265377	0.95072722	304.01025	1.215337	0.049074221	3.8427224	1.6124035	0.85126686	259.45312
0	O=[N+]([O-])c1ccc(cc1C=CC(=O)OC)C=CC(=O)OC	200	12	0.5	1	6	3.3420277	8.4868603	1032	28	6	34	56.055275	1.6486846	13	9	0.2647059	6	34	5	11	0.32352942	23	0	11.438155	8.5414515	5.7811494	3.559401	0	291.259	21	0	14	0	0	0	1	6	0	0	21	15.828063	9.8364992	9.972764	5.0993195	0	0.45371634	5.3923173	96	2.4881628	1.8711327	-1.8711327	0.15303475	0.16845231	86.760025	61.686592	0	0	0	36.11655	0	51.228157	0	0	0	0	61.064888	5.0075121	0.66147321	0.3885878	0.21888156	0.33852676	0.61141223	0.11964522	199.67477	117.30056	66.072403	102.18895	184.56317	36.11655	1.873	-1.87	1.873	-1.87	0.15269621	0.16844919	0.66147321	0.3885878	0.21888156	0.33852676	0.61141223	0.11964522	199.67477	117.30056	66.072403	102.18895	184.56317	36.11655	0.15269621	0.16844919	19.047619	9.9039783	6.7429762	13.417765	6.8432665	4.5902042	4.3724446	39.22031	21.215691	7.4532242	2	0	0	0	12	27.133842	0	0	0	190.42143	75.055107	0	1.9672	0	22.576544	69.724205	50.935009	6.37115	70.767738	0	88.215919	35.286369	2.7567475	7.51964	76.809822	0	50.935009	6.37115	2.7567475	88.215919	50.777298	70.767738	98.419998	0.80886757	301.86374	360.08243	3.046	4.8233309	-177.64833	-1024.6084	-105.75151	-10.35221	10.35221	-1.58383	58.235897	7.7891278	-3.7083924	32.459415	0.044727504	-3.0461297	0.78808248	2.1097159	0.26936689	15.04483	36.167809	5.0087576	-178.18831	-1014.365	-93.399811	-10.34757	10.34757	-1.5025899	1.1959107	5366.8628	4.2926016	4.94486	-163.88753	-1003.4824	-115.15729	-10.44487	10.44487	-1.6155601	545.35168	354.69629	190.65543	371.65857	173.69315	664.34613	356.52567	164.04085	307.8205	0.65039915	0.34960085	0.68150252	0.31849748	1.2181976	0.65375364	309.8555	1.1244165	0.022556227	4.1837053	2.0362248	0.62833947	259.03125
0	O=C1C(C)C2CC(OC(=O)C)C3C45COC(O)C(C)(CCC4)C5CC(OC)C13C2O	200.2	9	0.44444445	0.80000001	5	2.9237347	9.6072426	1848	75	0	64	87.332855	1.3645759	34	9	0.13235295	0	68	2	9	0.13235295	66	0	18.297112	15.361443	11.363205	8.8304043	1	422.51797	30	0	23	0	0	0	0	7	0	0	34	21.637465	15.516144	14.14059	8.9910879	0	0.38632196	6.0874629	182	1.7180513	2.6727166	-2.6727166	0.097019188	0.1460768	141.84921	68.05455	8.458519	11.154908	20.648346	14.708499	0	34.805252	46.196667	0	0	0	27.133842	23.046349	0.78402799	0.33122098	0.12669969	0.21597199	0.66877902	0.089272305	310.5191	131.18211	50.180191	85.537033	264.87405	35.356846	2.6730001	-2.6730001	2.6730001	-2.6730001	0.096894875	0.14590348	0.78402799	0.33122098	0.12669969	0.21597199	0.66877902	0.089272305	310.5191	131.18211	50.180191	85.537033	264.87405	35.356846	0.096894875	0.14590348	21.82526	6.9978456	2.5009451	20.512857	6.5625067	2.3416901	4.4871922	68.764961	44.833038	10.731966	6	0	0	2	21	32.141354	0	0	0	273.90295	25.670774	27.133842	1.6804	50.770454	13.433075	108.65655	20.926258	17.643185	35.383869	0	0	94.342026	99.978043	10.50156	80.724098	50.770454	17.643185	27.932449	0	94.342026	34.359333	135.36191	102.29	0.75764471	396.05615	557.67297	1.165	2.9955869	-245.0415	-2336.2371	-150.64246	-8.5467196	8.5467196	0.69914001	306.13556	165.87314	-0.78135115	75.36322	0.28254545	-10.267499	1.3532048	31.646021	1.037953	32.008446	76.066368	3.2985096	-245.96469	-2280.7715	-123.45087	-10.31301	10.31301	0.70266002	0.92100215	5281.5503	3.5355592	3.5795028	-229.92285	-2304.1677	-199.45488	-10.0245	10.0245	0.58810002	608.28705	458.5394	149.74768	457.35303	150.93404	1225.6758	400.27554	308.79172	825.40027	0.75382072	0.2461793	0.75187039	0.24812962	2.0149627	0.65803725	418.02902	1.05646	0.22710231	2.7767191	2.3369329	1.3232526	399.9375
0	S1CCOC11CCC2C3CCC4CC(=O)CCC4(C)C3CCC21C	200.5	11	0.45454547	0.83333331	6	3.1136861	8.8888092	1160	52	0	56	70.973213	1.2673787	32	2	0.033333335	0	60	1	2	0.033333335	59	0	16.128817	14.087576	11.267022	9.0917006	0	348.55099	24	0	21	0	0	0	0	2	0	1	28	16.57914	14.164926	11.485547	9.2010899	0	0.46012789	5.8073549	148	1.4495926	1.3377632	-1.3377632	0.099919356	0.27022389	156.04158	23.482065	8.458519	0	0	0	0	60.909191	37.495354	19.760618	0	0	13.566921	2.503756	0.95012486	0.41659945	0.049875166	0.049875166	0.58340055	0	306.14734	134.23584	16.070677	16.070677	187.98216	0	1.339	-1.336	1.339	-1.336	0.10007469	0.27020958	0.95012486	0.41659945	0.049875166	0.049875166	0.58340055	0	306.14734	134.23584	16.070677	16.070677	187.98216	0	0.10007469	0.27020958	16.193878	5.2608695	2.0162666	16.61404	5.4035387	2.0726459	3.7406089	62.801376	40.136623	9.8369656	2	0	0	0	21	16.070677	0	0	0	269.53116	8.458519	0	4.8298998	0	5.6876111	34.862103	38.159824	17.643185	0	0	0	169.81564	98.871574	9.7875996	34.862103	0	17.643185	0	0	169.81564	43.847435	98.871574	26.299999	0.70893914	322.21802	491.65152	5.1479998	3.4707057	-171.99512	-1522.8312	-106.12916	-8.7901001	8.7901001	0.62496001	100.03176	26.474506	-1.8306937	44.309414	0.26686028	-1.8035865	0.17032327	10.507613	0.021289906	18.303043	46.140106	3.1714787	-173.97632	-1495.8254	-64.006073	-9.7855902	9.7855902	0.72951001	0.7107935	5139.2349	3.8398662	3.0063677	-162.88866	-1499.2379	-93.107529	-9.2206297	9.2206297	0.16621999	545.4306	423.40552	122.02508	505.02859	40.402004	566.94	163.0255	301.38046	403.91449	0.77627754	0.22372246	0.92592639	0.074073598	1.0394356	0.29889321	363.92542	0.97774553	0.13298027	3.3232393	1.6128193	1.2118677	356.48438
0	O=C(N)NN=C1c2ccccc2C(c2ccccc2)=C1C	200.5	10	0.5	1	5	3.0612581	8.51301	882	33	12	36	53.272186	1.4797829	15	5	0.13157895	12	38	3	6	0.15789473	23	0	11.628964	9.6961527	6.6780467	5.4880338	0	277.327	21	0	17	0	0	0	3	1	0	0	23	14.819627	11.405413	10.18154	7.7103434	0	0.48250595	5.523562	110	1.7351891	1.5953119	-1.5953119	0.20917512	0.21978857	15.004698	45.088024	0	25.857038	0	0	17.440542	27.581837	110.29414	0	9.4210396	17.442276	0	6.6511192	0.84884697	0.62373519	0.087682262	0.15115303	0.37626478	0.063470766	233.24678	171.39041	24.093395	41.533936	103.3903	17.440542	1.595	-1.595	1.595	-1.595	0.20940439	0.2200627	0.84884697	0.62373519	0.087682262	0.15115303	0.37626478	0.063470766	233.24678	171.39041	24.093395	41.533936	103.3903	17.440542	0.20940439	0.2200627	15.879017	7.0507812	3.3471074	10.854949	4.7194128	2.2041869	2.4394755	44.023895	17.356106	8.2389278	2	0	0	2	15	22.987961	0	0	27.163528	182.7276	24.140093	0	2.7116899	50.785416	7.5867038	0	3.185575	9.5567245	19.848583	0	158.78867	0	57.188232	8.2774096	23.862217	16.663008	21.073803	12.7423	32.897186	158.78867	7.5867038	33.326015	67.480003	0.71666449	274.7807	386.96909	3.461	2.375458	-144.05507	-960.88165	75.870537	-8.7281303	8.7281303	-0.83894998	65.540085	21.825838	-4.8889065	30.880157	0.008916462	-3.7563527	0.26277789	3.154314	0.93413895	9.4080811	35.769062	3.3417826	-144.27985	-957.99268	61.16621	-8.8442802	8.8442802	-0.97310001	0.45770919	3626.0361	3.6159298	2.7799821	-131.11208	-940.15674	65.41674	-8.7820702	8.7820702	-1.08872	518.88483	299.02884	219.85596	442.75339	76.131416	476.95102	350.67026	79.17289	126.28075	0.57629138	0.42370862	0.85327876	0.14672123	0.91918474	0.67581522	304.0683	0.98703855	0.071081989	3.1709869	2.1317112	0.84542328	280.96875
0	[S+2]([O-])([O-])(NN=C(C)C=C(C)c1ccc(cc1)c1ccccc1)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	200.5	19	0.47368422	0.89999998	10	4.0374961	9.8431187	4145	54	18	54	96.773666	1.7921048	20	10	0.17857143	18	56	4	12	0.21428572	34	0	19.021429	13.505553	11.396904	7.5474348	0	480.50101	34	0	23	0	0	0	4	6	0	1	36	24.880104	15.811191	16.080225	10.55368	0	0.33644459	6.1699252	174	1.4084145	2.5310612	-2.5310612	0.14083874	0.1019913	56.801674	82.230705	12.254904	0	0	4.1846013	13.399102	58.584419	116.56212	0	0	41.437561	67.862099	0	0.72010028	0.62747717	0.24111077	0.27989975	0.3725228	0.038788963	326.43384	284.4462	109.29966	126.88336	168.87099	17.583704	2.5309999	-2.53	2.5309999	-2.53	0.14065586	0.10197628	0.72010028	0.62747717	0.24111077	0.27989975	0.3725228	0.038788963	326.43384	284.4462	109.29966	126.88336	168.87099	17.583704	0.14065586	0.10197628	28.569445	12.991926	7.9979844	21.357857	9.6209469	5.8834343	6.0436115	65.927856	31.51214	12.619747	3	0	0	1	22	41.437561	0	0	11.81367	285.40216	98.06636	0	4.9277	16.282475	65.09967	6.6407428	101.87002	3.185575	18.213741	0	238.91812	0	72.165527	12.87103	62.342922	16.663008	119.70322	3.185575	15.07022	229.36139	2.7567475	73.29277	150.17	0.81934571	453.3172	586.4447	5.9679999	6.6836205	-266.88922	-2029.5266	83.623672	-9.2320299	9.2320299	-2.3292	91.520744	14.269728	-15.489235	49.63451	0.14782868	-13.91416	1.0903563	6.067627	4.3280993	20.310698	65.123749	6.4757853	-268.72723	-2012.2821	224.07207	-9.1945601	9.1945601	-2.7281201	0.903804	17479.742	6.0314312	5.9107165	-243.75749	-1977.549	48.939129	-9.3178596	9.3178596	-2.39341	754.55194	361.70029	392.85168	525.17621	229.37578	915.46344	993.91473	31.151371	78.451271	0.47935769	0.52064228	0.69601065	0.30398938	1.2132543	1.317225	475.08963	1.1355586	0.049412798	5.7558389	1.4832891	1.2794648	423.14062
0	ON=C(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	200.5	7	0.42857143	0.75	4	2.708365	8.253643	636	31	6	44	58.118587	1.320877	25	12	0.27272728	6	44	1	13	0.29545453	37	0	12.996342	11.6547	6.5519142	5.9047008	0	263.38098	19	0	16	0	0	0	1	2	0	0	19	15.008072	12.300965	8.4803991	6.7876935	0	0.48546076	5.2479277	98	3.0261738	1.2581797	-1.2581797	0.19601521	0.28553393	89.573105	23.688843	0	0	20.648346	0	0	49.883102	112.48607	10.885262	0	0	11.166143	7.7675405	0.87861937	0.58935618	0.058061257	0.12138063	0.41064382	0.06331937	286.51639	192.18811	18.933683	39.582027	133.91029	20.648346	1.261	-1.258	1.261	-1.258	0.19587629	0.2853736	0.87861937	0.58935618	0.058061257	0.12138063	0.41064382	0.06331937	286.51639	192.18811	18.933683	39.582027	133.91029	20.648346	0.19587629	0.2853736	17.052631	5.7800002	3.9861591	14.211226	4.7647924	3.2582183	3.5638704	47.533825	27.330175	7.7986531	3	0	0	2	14	10.885262	0	0	0	244.10176	15.158071	30.532444	4.1854	25.385227	2.7567475	25.604103	0	9.5567245	19.399862	0	35.286369	0	238.52553	8.0346603	0	44.785088	25.604103	14.800153	0	35.286369	2.7567475	233.2821	52.82	0.66088462	326.09842	398.52795	4.7649999	1.2120966	-140.49832	-1024.1807	-52.846352	-8.9512396	8.9512396	-0.15566	80.54203	7.8629556	-0.81992	50.786736	0.003953804	3.7837756	1.9162983	9.4182873	1.6359375	10.553798	51.606655	1.2170078	-140.94608	-1011.4678	-28.07519	-9.0008202	9.0008202	-0.43109	0.23730516	2853.0881	3.2912841	1.0044526	-131.40457	-1005.9718	-54.068821	-8.9132004	8.9132004	-0.26954001	514.73541	353.01062	161.72478	452.07608	62.659302	445.14639	203.44977	191.28583	241.69661	0.68580985	0.31419012	0.8782689	0.1217311	0.86480623	0.39525118	322.05316	0.90611106	0.14406508	2.6569798	2.4351835	1.0084808	290.67188
0	[S+2]([O-])([O-])(OCc1cccc(O[S+2]([O-])([O-])c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1	200.5	19	0.47368422	0.89999998	10	3.9909141	9.7611208	3764	52	18	47	89.832802	1.9113362	14	9	0.18367347	18	49	2	9	0.18367347	29	0	18.06171	10.63531	11.712709	5.8176551	0	494.457	33	0	19	0	0	0	2	10	0	2	35	24.225405	12.656489	15.476001	8.3072281	0	0.3442024	6.129283	172	1.4361886	2.7159894	-2.7159894	0.1097618	0.10370322	80.960197	108.26031	23.025566	0	0	21.768305	0	2.2085397	49.019615	0	0	64.033043	77.752289	0	0.61699539	0.45199272	0.3320283	0.38300461	0.54800731	0.05097631	263.47424	193.01349	141.78534	163.55363	234.01439	21.768305	2.7160001	-2.714	2.7160001	-2.714	0.10972018	0.10390568	0.61699539	0.45199272	0.3320283	0.38300461	0.54800731	0.05097631	263.47424	193.01349	141.78534	163.55363	234.01439	21.768305	0.10972018	0.10390568	27.585306	11.823145	7.7398548	22.730478	9.6802826	6.3076468	6.6678019	58.795101	34.600899	11.456257	5	0	0	0	18	68.978142	0	0	0	230.39423	117.69038	0	3.4426	8.545414	110.51461	25.71171	101.87002	3.185575	3.1014678	0	211.71822	0	31.683182	11.26284	119.06002	8.545414	104.97148	8.4290028	5.513495	232.64447	0	17.166298	178.38	0.93426806	427.02789	529.2453	3.9349999	2.7358234	-287.21216	-2038.2334	-118.69348	-9.6210203	9.6210203	-2.15043	58.595921	13.274112	-14.910965	48.42577	0.009567713	-14.962262	1.6738342	4.8883548	3.711	-9.6757174	63.336735	2.7334349	-290.41141	-2013.295	202.76302	-9.7903605	9.7903605	-2.5586801	0.19792554	15428.229	5.5859079	3.1566129	-264.17093	-1982.495	-141.79529	-9.6593304	9.6593304	-1.97708	718.88959	382.86237	336.02725	420.09137	298.79825	1039.8541	911.97797	46.835091	127.87615	0.53257459	0.46742541	0.58436143	0.41563857	1.4464726	1.2685925	435.75186	1.2851384	0.073226288	4.9854398	2.0083246	1.3490777	384.75
0	O=[N+]([O-])c1ccc(NN=C(c2ccc(OC)cc2)C(CC)C2CCCCC2)c([N+](=O)[O-])c1	200.5	14	0.5	1	7	3.5738113	9.743474	2959	51	12	60	96.15593	1.6025989	28	11	0.17741935	12	62	3	12	0.19354838	47	0	18.321676	14.438793	10.850358	8.3632612	0	440.5	32	0	23	0	0	0	4	5	0	0	34	23.087212	15.811191	15.439091	10.031171	0	0.35236704	6.0874629	160	1.6862063	2.3527522	-2.3527522	0.12614885	0.14787444	109.76412	78.122902	6.6995511	8.6190128	0	13.399102	0	65.077194	69.361427	0	13.296394	0	67.862099	2.503756	0.80730647	0.50172091	0.16187015	0.19269355	0.49827909	0.030823398	350.94061	218.10086	70.365852	83.764954	216.60469	13.399102	2.3559999	-2.3510001	2.3559999	-2.3510001	0.12606113	0.14802212	0.80730647	0.50172091	0.16187015	0.19269355	0.49827909	0.030823398	350.94061	218.10086	70.365852	83.764954	216.60469	13.399102	0.12606113	0.14802212	26.602076	13.185255	7.25	20.641665	10.141923	5.5422792	6.5420675	67.560204	35.697796	12.008371	1	0	0	1	20	9.4210396	0	0	9.4210396	285.259	105.62257	0	5.9342999	10.999887	34.816208	0	101.87002	12.007167	52.046875	0	123.50229	113.21043	46.839687	12.32605	14.171232	27.662895	110.6916	8.4290028	26.158472	236.71272	2.7567475	68.709885	125.26	0.75679332	434.70557	582.06116	6.6370001	7.7227764	-249.48445	-2093.8774	21.74729	-9.2313204	9.2313204	-1.50121	105.48277	25.479879	-9.1518917	63.283493	0.017553566	-8.3549757	2.3789401	7.3026352	2.1703367	7.0202723	72.435387	6.1421499	-250.13374	-2068.6653	57.075562	-9.3480301	9.3480301	-1.63161	1.0642852	9091.4014	4.5429969	7.6681356	-228.42357	-2059.3682	3.13269	-9.2643099	9.2643099	-1.56449	707.02966	452.34167	254.68799	543.74072	163.28896	1065.717	598.77142	197.6537	466.94556	0.63977754	0.36022249	0.76904935	0.23095064	1.5073159	0.84688306	463.42783	1.0709212	0.17939153	3.2654119	3.034282	1.3830533	411.32812
0	O=[N+]([O-])c1ccc(NN=C(C)C=C(C)c2ccc(cc2)c2ccccc2)c([N+](=O)[O-])c1	200.5	18	0.5	1	9	3.9520042	9.5757685	3248	47	18	51	82.813202	1.6237884	20	9	0.16981132	18	53	4	11	0.20754717	31	0	16.980188	13.505553	9.4221592	7.5474348	0	416.43698	31	0	23	0	0	0	4	4	0	0	33	22.380104	15.811191	14.846245	10.55368	0	0.36097246	6.044394	156	1.3770456	2.1405938	-2.1405938	0.1386517	0.12068019	37.847221	82.460541	6.6995511	8.6190128	0	13.399102	0	70.839325	110.29414	0	3.8753545	9.4210396	67.862099	0	0.77953219	0.6376875	0.18789174	0.22046781	0.3623125	0.032576066	320.63513	262.29196	77.283134	90.682236	149.02542	13.399102	2.1389999	-2.138	2.1389999	-2.138	0.13884993	0.12067353	0.80243677	0.6376875	0.16498719	0.19756325	0.3623125	0.032576066	330.05618	262.29196	67.862099	81.2612	149.02542	13.399102	0.13884993	0.12067353	25.619835	12.459259	7.5	17.575399	8.4306078	5.023982	4.7797194	61.423859	25.03614	11.659864	1	0	0	1	21	9.4210396	0	0	9.4210396	281.21756	94.660301	0	6.0612998	0	34.816208	0	101.87002	3.185575	16.663008	0	238.91812	0	74.922272	12.20115	14.171232	16.663008	101.87002	3.185575	35.715195	229.36139	2.7567475	66.652031	116.03	0.76020879	411.31738	547.79291	6.4099998	7.7677002	-230.72514	-1756.1387	129.5063	-9.1304798	9.1304798	-1.57028	108.55125	14.909691	-10.385433	64.641487	0.015937306	-7.1090145	1.4127342	7.3450527	2.3937314	20.226353	75.026917	7.0739388	-231.15436	-1728.3275	147.02255	-9.2967501	9.2967501	-1.73984	1.1036845	11262.423	5.2004538	7.9792047	-210.26631	-1721.5869	98.379639	-9.2431698	9.2431698	-1.56076	687.99103	364.37158	323.61945	539.66791	148.3231	779.39081	691.89838	40.752155	87.492485	0.52961677	0.47038323	0.78441131	0.2155887	1.1328503	1.0056794	433.54297	1.0602684	0.033331696	4.7500582	2.1463721	0.86721671	392.76562
0	s1cccc1[S+2]([O-])([O-])NC(=O)Nc1[nH0]c(O)c(CCCC)c([nH0]1)C	200.5	14	0.5	1	7	3.5443914	8.851181	1490	34	11	42	80.115715	1.907517	18	11	0.25581396	11	43	1	11	0.25581396	31	0	14.869246	8.8533716	9.6323843	4.0160022	0	370.45401	24	0	14	0	0	0	4	4	0	2	25	17.742277	9.7067423	11.330536	4.7676201	0	0.42571631	5.643856	120	1.8088967	2.3411567	-2.3411567	0.13806197	0.18226802	67.704926	77.797417	10.324173	0	26.059555	25.92128	10.105608	45.058395	42.233418	14.230966	0	0	0	32.836506	0.73054093	0.38140753	0.093213432	0.26945907	0.6185925	0.17624564	257.34927	134.35928	32.836506	94.922951	217.91295	62.086445	2.3399999	-2.3429999	2.3399999	-2.3429999	0.13803419	0.18224499	0.73054093	0.38140753	0.093213432	0.26945907	0.6185925	0.17624564	257.34927	134.35928	32.836506	94.922951	217.91295	62.086445	0.13803419	0.18224499	20.313601	9.087347	5.7619047	18.221218	8.1109428	5.1244707	6.1579685	50.050274	33.351727	9.3611107	6	0	0	3	11	56.948597	0	0	13.757783	183.77374	62.876808	13.566921	2.4050901	41.790222	104.58345	6.6407428	0	5.9423227	18.868406	0	51.102379	37.736813	128.50563	9.0705004	72.033905	58.956287	16.404997	10.756924	19.909843	107.7076	4.8299561	104.57046	121.28	0.85630131	352.27225	432.62109	1.916	6.1859846	-196.7608	-1323.0223	-75.399033	-9.4148798	9.4148798	-1.0700999	20.064846	10.017344	-12.236664	11.640718	0.005976171	-67.903061	0.16266979	2.0344708	5.3270106	-3.7963343	23.877382	6.4329205	-200.06885	-1317.3876	34.134369	-9.5022402	9.5022402	-1.9834	6.7994242	8754.0996	4.8611455	5.2247057	-179.17914	-1279.2219	-106.19113	-9.1191797	9.1191797	-1.29796	622.73474	443.62698	179.10777	490.24924	132.48552	1038.0872	419.64951	264.51923	618.43762	0.71238512	0.28761485	0.78725207	0.21274792	1.6669812	0.67388159	371.04736	1.1708176	0.034938637	5.252048	1.3730208	0.9817065	316.40625
0	O=C1C(C(=O)C)C2CCC1(C)C2(C)C	201	5	0.40000001	0.66666669	3	2.2022989	7.368474	248	27	0	32	39.921799	1.2475562	18	5	0.15151516	0	33	2	5	0.15151516	31	0	9.3854103	8.5689144	5.3694086	4.9611602	1	194.274	14	0	12	0	0	0	0	2	0	0	15	10.723615	8.7236147	6.3212028	5.166502	0	0.61744827	4.9068904	82	2.3971784	0.89340574	-0.89340574	0.16800842	0.3323822	76.776947	0	8.458519	8.458519	0	0	0	36.150303	56.243034	0	0	0	27.133842	0	0.87274319	0.56057841	0.1272568	0.1272568	0.43942159	0	186.08733	119.52718	27.133842	27.133842	93.693985	0	0.89700001	-0.89399999	0.89700001	-0.89399999	0.16722408	0.33221477	0.87274319	0.56057841	0.1272568	0.1272568	0.43942159	0	186.08733	119.52718	27.133842	27.133842	93.693985	0	0.16722408	0.33221477	10.515555	2.7692308	1.0414201	9.1572618	2.3838816	0.88861537	1.5592735	34.726273	21.593725	5.4781642	2	0	0	0	10	27.133842	0	0	0	153.66786	16.917038	0	2.2168	0	11.375222	47.724434	0	8.8215923	0	0	0	37.736813	133.30406	5.3790002	47.724434	0	8.8215923	0	0	37.736813	11.375222	133.30406	34.139999	0.68986481	213.22116	281.61169	1.438	2.2747328	-104.87321	-668.09528	79.378708	-8.7340899	8.7340899	0.49857	224.8457	138.73753	-1.5596391	49.595787	0.28456399	-1.3949709	-0.87475818	28.960215	0.19091322	9.3460245	50.914696	2.0001855	-105.22662	-660.07397	97.440086	-9.7920198	9.7920198	0.45638999	0.47087473	1169.4187	2.4534528	2.0865006	-98.925468	-656.41858	51.6506	-8.9906502	8.9906502	0.40761	389.85574	254.24731	135.60843	339.18811	50.667637	228.05984	121.23394	118.63889	106.82591	0.65215743	0.34784257	0.87003493	0.12996508	0.5849852	0.31097126	227.78215	0.94558793	0.33383843	2.156337	1.3940114	1.2459046	205.45312
0	Nc1cc(N)c(cc1C=Cc1ccccc1)C=Cc1ccccc1	201	14	0.5	1	7	3.5511289	8.8561897	1517	33	18	44	53.668934	1.2197485	20	6	0.13043478	18	46	2	8	0.17391305	26	0	13.392304	12.237604	7.8747854	7.2974348	0	312.41599	24	0	22	0	0	0	2	0	0	0	26	16.777811	14.77781	11.720346	10.565646	0	0.43739632	5.7004399	120	1.426897	1.5365053	-1.5365053	0.080662131	0.19638136	13.399102	68.246178	34.476051	0	0	0	0	33.343967	171.56865	0	0	0	0	13.302238	0.96021301	0.65268093	0.039787013	0.039787013	0.34731907	0	321.03397	218.21486	13.302238	13.302238	116.12133	0	1.536	-1.539	1.536	-1.539	0.080729164	0.19623132	0.96021301	0.65268093	0.039787013	0.039787013	0.34731907	0	321.03397	218.21486	13.302238	13.302238	116.12133	0	0.080729164	0.19623132	18.781065	9.6297579	5.7619047	12.684613	6.382422	3.7672338	3.3732729	54.255859	20.54414	10.021089	0	0	0	2	20	0	0	0	35.484978	261.77008	13.399102	0	5.1918001	65.794373	0	0	0	12.7423	0	0	211.71822	70.572739	5.513495	10.60068	0	0	0	12.7423	5.513495	277.51257	70.572739	0	52.040001	0.65900302	334.33618	474.0737	5.8400002	2.4488342	-151.96388	-1082.1554	99.78907	-8.0623398	8.0623398	0.097230002	100.05957	10.875071	-0.69497377	53.226849	0.035108719	0.37853599	0.34592932	5.1700926	0.23523141	30.406519	53.921825	2.6036294	-152.11171	-1072.9803	104.49396	-8.5303202	8.5303202	0.02633	0.058724575	7034.8403	4.7452655	2.174402	-140.38589	-1060.5793	101.08342	-8.25844	8.25844	-0.094439998	626.63452	376.00128	250.63327	607.92578	18.708755	577.53796	385.72461	125.36801	191.81337	0.60003281	0.39996719	0.97014409	0.029855929	0.92165035	0.6155495	370.46838	0.93739444	0.042186312	4.488431	2.1744459	0.92189258	333.28125
0	BrC(C1C(=O)N(N=C1C(=O)OCC)c1ccccc1)C1(Br)C(=O)N(N=C1C(=O)OCC)c1ccccc1	201	14	0.5	1	7	3.5235751	10.18493	3904	68	12	59	107.36227	1.8196994	22	12	0.19354838	12	62	6	12	0.19354838	44	0	23.008682	14.842417	13.094549	7.4349394	1	634.28101	37	2	25	0	0	0	4	6	0	0	40	26.741911	16.758783	17.749474	9.5798988	0	0.32120815	6.321928	196	1.6569026	3.1350839	-3.1350839	0.099441022	0.099119939	34.123089	103.01709	6.6995511	6.6995511	0	25.899061	29.416998	86.514969	160.77913	0	18.842079	0	54.267685	5.0075121	0.78430557	0.6125198	0.11157333	0.2156944	0.38748023	0.10412107	416.67545	325.41138	59.275196	114.59126	205.85535	55.316059	3.1359999	-3.1370001	3.1359999	-3.1370001	0.099489793	0.099139303	0.78430557	0.6125198	0.11157333	0.2156944	0.38748023	0.10412107	416.67545	325.41138	59.275196	114.59126	205.85535	55.316059	0.099489793	0.099139303	29.969999	13.109393	5.8979592	25.72945	11.204709	5.02496	7.7916484	73.981445	38.254555	14.222482	6	0	0	0	19	73.109764	0	0	0	352.72925	87.12178	0	3.4316001	6.0035834	31.52199	121.72897	41.852516	4.4107962	33.326015	0	176.43184	0	164.07372	14.3855	117.44864	33.326015	10.41438	4.2803254	5.513495	176.43184	73.374504	158.56021	117.94	0.94565821	531.26672	670.72961	4.5349998	2.516706	-301.6113	-2598.1265	-16.416639	-9.0190201	9.0190201	-1.2143	107.71002	38.966835	-2.9791496	52.179539	0.15910256	-3.249728	-0.41637698	6.2057128	0.48064345	10.615208	55.158691	1.8439767	-301.8649	-2573.916	-81.059731	-8.9994202	8.9994202	-1.32863	0.34214276	11405.631	4.2405171	2.4587555	-278.20789	-2558.8472	-76.404991	-9.05058	9.05058	-1.86483	799.77222	417.84824	381.92395	700.15918	99.612991	1310.3721	1198.0955	35.924297	112.27667	0.52245909	0.47754091	0.87544829	0.12455171	1.6384317	1.4980459	527.57275	1.2894347	0.26361513	3.9908574	2.7521381	2.0490444	491.90625
0	Brc1ccc(cc1)C(=O)c1[nH0]oc(c2ccc([N+](=O)[O-])cc2)c1[S+2]([O-])([O-])c1ccccc1	201	14	0.5	1	7	3.5136805	9.7423334	2791	55	23	45	83.4104	1.8535645	13	6	0.125	23	48	2	6	0.125	23	0	18.538176	12.005553	11.413328	6.8034182	0	513.32397	32	1	22	0	0	0	2	6	0	1	35	22.880104	14.38854	15.28573	9.7491493	0	0.3597711	6.129283	172	1.5340713	2.710568	-2.710568	0.12441737	0.17199995	55.688904	59.47805	0	0	8.458519	26.042223	4.1846013	73.529427	97.787621	0	0	0	47.497971	37.918884	0.69774389	0.62528622	0.20803635	0.30225614	0.37471378	0.094219789	286.48401	256.73389	85.416855	124.1022	153.85229	38.685345	2.71	-2.7090001	2.71	-2.7090001	0.12435424	0.1720192	0.69774389	0.62528622	0.20803635	0.30225614	0.37471378	0.094219789	286.48401	256.73389	85.416855	124.1022	153.85229	38.685345	0.12435424	0.1720192	25.103674	10.726644	5.4820414	19.701948	8.3486443	4.2416883	5.1401424	60.350307	26.107691	12.17152	4	0	0	0	20	56.468704	0	0	0	268.20181	76.662346	0	5.1494002	0	80.541512	6.8792672	50.935009	29.804539	12.835588	0	241.0509	0	48.710842	11.87857	88.853638	19.596598	54.036476	5.9423227	14.446248	229.36139	5.6876111	52.833363	123.06	0.93522328	410.58618	548.87854	5.131	3.8885584	-254.5804	-1940.3101	58.044552	-9.9929399	9.9929399	-2.0237701	74.59304	12.696611	-4.5996876	50.077999	0.056621358	-14.154687	0.10381409	5.3177218	0.73586601	6.3402772	54.677685	5.0237813	-256.07974	-1915.1597	171.55154	-9.9101496	9.9101496	-2.2591901	1.4079437	13162.144	5.063695	3.8284125	-235.2202	-1893.8739	39.216129	-10.08374	10.08374	-2.03531	663.00818	285.75549	377.25269	487.29623	175.71191	774.3974	1021.9775	91.497185	247.58012	0.43099844	0.56900156	0.73497772	0.26502225	1.1680058	1.5414252	432.3194	1.3154248	0.12276579	4.0666413	1.6878532	1.4248679	390.23438
0	O(C)c1ccccc1NN=C(C#N)c1[nH0]c2ccccc2[nH0]1C	201	11	0.45454547	0.83333331	6	3.316473	8.7529068	1236	36	15	38	59.721378	1.5716152	15	7	0.175	16	40	1	8	0.2	22	1	12.815905	10.118802	7.0295343	4.1547008	0	305.341	23	0	17	0	0	0	5	1	0	0	25	16.233841	11.828063	11.240713	6.0412416	0	0.45137304	5.643856	118	1.5537268	1.8235952	-1.8235952	0.10788627	0.18989882	61.032505	75.476418	20.299505	26.509127	0	0	0	49.019615	49.019615	0	31.038883	5.6825762	0	2.503756	0.97446418	0.42817265	0.025535844	0.025535844	0.57182735	0	312.39566	137.26445	8.1863317	8.1863317	183.31755	0	1.826	-1.823	1.826	-1.823	0.10788609	0.18979704	0.97446418	0.42817265	0.025535844	0.025535844	0.57182735	0	312.39566	137.26445	8.1863317	8.1863317	183.31755	0	0.10788609	0.18979704	17.811199	8.3927336	3.9837031	11.896145	5.4926577	2.5670304	2.8409328	46.223896	22.934105	8.8473263	3	0	0	1	11	32.846104	0	0	9.4210396	216.32535	48.951042	0	3.280884	10.999887	39.329597	0	47.661102	2.3279202	52.046875	0	145.43375	0	40.897362	8.9761696	0	77.406876	0	24.173094	24.93325	141.14548	2.7567475	68.281059	75.230003	0.73392624	320.582	416.03772	2.9790001	3.0430534	-161.90289	-1091.7872	145.83273	-8.2676497	8.2676497	-0.70187998	77.174042	18.831089	5.2637687	50.565868	0.002340202	-3.4028275	0.36687404	3.7831893	0.61539632	3.6246812	45.302097	2.0952396	-162.18004	-1089.25	110.31348	-8.4376402	8.4376402	-0.76156002	0.21424057	5260.7383	4.1507902	2.0348005	-145.10744	-1062.6982	117.69237	-8.4854498	8.4854498	-0.93965	562.64899	361.2937	201.35532	548.74243	13.906581	659.72229	367.07074	159.9384	292.65158	0.64212984	0.35787019	0.97528374	0.024716262	1.172529	0.65239733	329.39648	1.0038437	0.005376367	4.2950687	1.9982406	0.31493038	304.17188
0	FC(F)(F)C(C(=O)NC(C)(C)C)C(F)(F)F	201	6	0.5	1	3	2.5244067	7.7439175	412	21	0	27	50.818439	1.8821645	11	8	0.30769232	0	26	1	8	0.30769232	25	0	8.7533855	5.5773501	4.2040429	2.3660254	0	251.17	16	0	8	0	6	0	1	1	0	0	15	13.361807	5.6547008	6.7498355	2.4106836	0	0.521222	4.9068904	80	4.9505239	1.7670335	-1.7670335	0.23179534	0.19842789	38.388474	4.2653861	0	8.6190128	12.949531	0	18.091003	56.243034	0	0	71.451813	0	13.566921	0.13689101	0.79999137	0.63205647	0.061256472	0.20000865	0.36794353	0.13875218	178.96771	141.39865	13.703812	44.744347	82.313408	31.040535	1.767	-1.7690001	1.767	-1.7690001	0.23203169	0.19841719	0.79999137	0.63205647	0.061256472	0.20000865	0.36794353	0.13875218	178.96771	141.39865	13.703812	44.744347	82.313408	31.040535	0.23203169	0.19841719	16	4.704	5.7777777	14.040041	4.0893474	4.9876509	3.5884128	26.658724	20.861277	4.4219699	1	0	0	1	13	13.566921	0	0	5.6825762	179.9767	12.949531	0	2.6419001	18.01075	20.777815	23.862217	0	4.4107962	0	0	0	0	189.73872	4.3495698	23.862217	89.760681	37.940578	0	0	0	5.2587838	99.978043	29.1	1.0224755	223.71207	245.64891	2.0975201	6.0273876	-200.17256	-1014.3093	-355.80649	-10.65151	10.65151	0.16	28.892445	12.845076	-11.423132	1.2835568	0.0000751	-0.62563896	-0.17258933	1.5921754	1.0784322	13.344151	12.706689	5.7802944	-198.87044	-1003.7031	-323.48819	-11.01288	11.01288	-0.21962	0.880714	1685.4502	2.5904434	5.951498	-182.92769	-973.6167	-373.2341	-10.22848	10.22848	-0.07378	377.79053	152.39272	225.39781	342.17908	35.611465	269.27792	398.72873	73.005096	129.45081	0.40337887	0.59662116	0.90573752	0.094262458	0.71277046	1.0554228	222.78793	1.3655181	0.2410865	2.2214751	1.2453002	1.0907568	183.9375
0	FC(F)(F)C(C(=O)N(CCCCCC)CCCCCC)C(F)(F)F	201	12	0.5	1	6	3.3392072	8.9009752	1425	32	0	51	81.401955	1.5961168	27	16	0.31999999	0	50	1	16	0.31999999	49	0	14.271667	11.148418	8.4743185	6.2802391	0	363.38599	24	0	16	0	6	0	1	1	0	0	23	18.803118	11.225768	11.052077	6.3248973	0	0.40168962	5.523562	108	4.9708691	2.1530941	-2.1530941	0.19023637	0.1586116	137.28468	4.2653861	0	0	12.949531	0	18.091003	17.402626	89.703232	0	71.451813	0	13.566921	0	0.87769234	0.52677977	0.03719867	0.12230764	0.47322023	0.085108966	320.10776	192.1246	13.566921	44.607456	172.59061	31.040535	2.1559999	-2.154	2.1559999	-2.154	0.19016698	0.15877438	0.87769234	0.52677977	0.03719867	0.12230764	0.47322023	0.085108966	320.10776	192.1246	13.566921	44.607456	172.59061	31.040535	0.19016698	0.15877438	24	11.583767	9.9257812	22.040287	10.596759	9.0547771	9.7314835	51.40741	39.672588	8.3016682	1	0	0	0	21	13.566921	0	0	0	317.63522	12.949531	0	5.7164001	0	23.90213	23.862217	36.879158	4.4107962	0	0	0	150.94725	156.4127	8.0464001	23.862217	92.884995	19.929829	0	0	150.94725	42.137939	66.652031	20.309999	0.82084376	364.71521	442.69812	5.6465201	5.6847739	-254.22321	-1668.2087	-405.13718	-10.07853	10.07853	0.12620001	19.068811	8.6648293	-7.8570175	17.122614	0.045320928	1.2054061	0.1408605	3.0658627	5.3717756	-9.9706764	24.979631	5.5234113	-253.13831	-1648.9136	-358.3735	-10.70011	10.70011	-0.23002	0.87502396	6530.7749	4.2393403	5.4828544	-234.78783	-1619.0397	-407.40686	-9.9574203	9.9574203	-0.19147	630.6156	383.23526	247.38037	605.6723	24.943336	826.25519	532.85736	135.85487	293.39786	0.60771608	0.39228395	0.96044606	0.039553948	1.3102359	0.84497958	386.20871	1.12449	0.095849104	3.3209569	2.9450901	1.0281519	323.15625
0	s1c2sc(c(N)c2c(N)c1C(=O)OCC)C(=O)OCC	201	12	0.5	1	6	3.1970742	8.3342361	823	32	8	34	64.651215	1.9015064	14	10	0.2857143	9	35	2	10	0.2857143	24	0	12.651397	7.4142137	7.5849004	3.1642137	0	314.38599	20	0	12	0	0	0	2	4	0	2	21	14.861443	8.0330153	9.5064373	3.7475469	0	0.48464775	5.3923173	102	2.0100548	1.9523219	-1.9523219	0.14570393	0.15998983	47.360622	46.96413	34.476051	39.521236	0	29.416998	0	39.703896	0	6.1606631	0	0	27.133842	18.309752	0.74100912	0.31589359	0.15721859	0.25899091	0.68410641	0.10177231	214.1866	91.308151	45.443592	74.860588	197.73904	29.416998	1.95	-1.951	1.95	-1.951	0.14564103	0.159918	0.74100912	0.31589359	0.15721859	0.25899091	0.68410641	0.10177231	214.1866	91.308151	45.443592	74.860588	197.73904	29.416998	0.14564103	0.159918	16.371881	6.8400002	3.1224489	14.703457	6.1063085	2.7753472	4.489192	41.663101	24.292898	7.9737496	2	0	0	2	10	27.133842	0	0	35.484978	159.19348	47.823612	0	2.4806001	65.794373	15.490929	21.999775	41.852516	50.441235	0	0	2.5729644	0	134.7209	8.0439796	69.724205	0	0	2.7168026	8.0864592	65.794373	57.343445	129.20741	104.64	0.87490368	289.04718	359.33783	1.824	4.523901	-165.41615	-1026.2111	-141.46196	-7.9183502	7.9183502	-0.84671003	29.316891	19.234901	-4.2699957	14.01778	0.000823396	1.900082	-2.9733551	4.6630406	0.71555769	-5.6262999	18.287775	5.6036539	-168.83168	-1019.8286	-128.90085	-8.9020004	8.9020004	-1.12	0.059392121	4585.0391	3.8189144	6.1936774	-152.15016	-999.37024	-113.94181	-8.4450197	8.4450197	-1.29581	528.55212	399.81311	128.73903	437.36386	91.188293	779.63556	251.16985	271.0741	528.4657	0.7564308	0.24356921	0.82747531	0.17252469	1.4750401	0.47520354	303.01169	1.2136991	0.031168308	4.3771248	1.3009977	0.77276158	259.03125
0	s1cccc1C1=Nc2[nH0]([nH0]c(c2)c2ccc(OC)cc2)C(=C1)C(F)(F)F	201	13	0.46153846	0.85714287	7	3.411936	9.1118355	1644	41	16	38	71.833267	1.8903493	12	5	0.12195122	16	41	2	5	0.12195122	23	0	14.30468	10.196153	8.4982414	4.6814094	0	375.37399	26	0	18	0	3	0	3	1	0	1	29	18.31119	11.905413	12.45284	6.6295762	0	0.42228913	5.8579812	144	1.4452648	1.9115297	-1.9115297	0.22725366	0.18200707	43.726486	68.776871	6.6995511	30.951181	0	0	9.0455017	40.949314	49.019615	14.230966	45.146946	5.6825762	0	2.503756	0.94559503	0.49736938	0.025846181	0.054404963	0.50263065	0.028558783	299.50092	157.53317	8.1863317	17.231834	159.19958	9.0455017	1.909	-1.91	1.909	-1.91	0.22734416	0.18219896	0.94559503	0.49736938	0.025846181	0.054404963	0.50263065	0.028558783	299.50092	157.53317	8.1863317	17.231834	159.19958	9.0455017	0.22734416	0.18219896	19.322235	7.7879934	4.0775623	14.301989	5.689837	2.9513116	3.1298456	48.354515	24.223484	9.4825401	2	0	0	0	17	15.103616	0	0	0	250.83611	42.251492	0	5.1578002	10.999887	28.955841	0	0	1.3584013	52.169399	0	165.66055	0	83.729378	9.5059004	0	91.105339	7.7595162	6.6018295	11.02699	156.96149	2.7567475	66.661552	39.41	0.86255062	316.73276	435.1907	4.3357601	1.7393783	-219.30621	-1408.2991	-19.53487	-8.6928501	8.6928501	-1.36445	59.844749	15.823318	0.048054684	40.689716	0.0003395	-4.2401948	0.12677565	4.374743	0.51054049	-1.1701432	40.641659	2.2422609	-220.24869	-1405.6628	-55.95932	-8.6589298	8.6589298	-1.50061	0.36988625	7612.2559	4.5032349	1.9594065	-199.57883	-1365.3832	-48.033508	-8.7804003	8.7804003	-1.69564	596.27844	335.68344	260.595	574.65411	21.624317	640.8197	497.73648	75.088432	143.08322	0.56296426	0.43703577	0.96373451	0.036265466	1.0746987	0.83473831	349.04172	1.1407377	0.004746501	4.7331591	1.7675036	0.32609031	329.0625
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1ccc(C)cc1)c1ccc(cc1)C(=O)O	201	15	0.46666667	0.875	8	3.5731153	9.3097811	2071	49	12	42	69.226028	1.6482387	14	6	0.13333334	12	45	5	6	0.13333334	28	0	14.656384	11.273502	8.4449005	6.092093	0	378.34	28	0	20	0	0	0	2	6	0	0	31	19.999271	13.007708	13.379918	8.1766701	0	0.39893496	5.9541965	154	1.4173331	2.5044942	-2.5044942	0.11628591	0.13076073	21.478622	45.088024	6.6995511	4.9049287	31.732224	27.65803	0	67.767296	51.228157	10.885262	0	5.9023595	54.267685	7.7675405	0.6203472	0.58983386	0.20256917	0.3796528	0.41016611	0.17708364	208.05183	197.8183	67.937584	127.32784	137.56139	59.390255	2.5050001	-2.503	2.5050001	-2.503	0.11616766	0.13064323	0.6203472	0.58983386	0.20256917	0.3796528	0.41016611	0.17708364	208.05183	197.8183	67.937584	127.32784	137.56139	59.390255	0.11616766	0.13064323	21.240376	8.6257086	4	14.87378	5.9538145	2.7327302	3.1627047	51.547104	23.032898	9.754818	6	0	0	2	14	51.586025	0	0	0	173.16908	68.367546	27.133842	1.82032	3.1243138	26.70739	65.411842	25.385227	61.691952	19.399862	0	141.14548	0	36.082764	9.7201796	106.66763	19.399862	32.920338	16.025373	2.7567475	141.14548	26.70739	33.326015	113.34	0.81961197	335.37967	461.60867	2.043	6.1131959	-220.47343	-1544.9651	-42.379238	-9.9065104	9.9065104	-1.02672	254.35965	145.40016	-4.6389742	68.037727	0.28747258	-9.0845633	7.3884916	23.932556	8.4416933	9.3132429	72.676704	5.9689851	-221.07361	-1528.4044	-63.447338	-9.98034	9.98034	-0.99396002	0.64892167	7540.0825	4.4642339	5.9242435	-202.40945	-1515.5675	-84.044884	-9.8036299	9.8036299	-1.05595	595.28137	275.64032	319.64102	381.32175	213.95959	690.479	800.06146	44.000683	109.58243	0.46304211	0.53695786	0.64057398	0.35942602	1.1599205	1.3440056	358.62256	1.1453459	0.085492179	4.1118217	1.9803799	1.2022574	330.32812
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)Nc1[nH0]cccc1	201	10	0.5	1	5	3.1812241	8.4993191	954	30	12	29	54.252258	1.8707675	8	5	0.16666667	12	30	3	5	0.16666667	15	0	10.424335	6.5414519	5.6341662	3.270726	0	288.21899	21	0	12	0	0	0	4	5	0	0	22	15.405413	7.8364987	9.9692345	4.6910715	0	0.46827638	5.4594316	104	1.9278388	1.9650772	-1.9650772	0.14162868	0.15621217	41.255722	52.377213	11.190562	8.6190128	0	26.348633	0	24.509808	12.254904	0	0	5.6825762	81.429016	0.13689101	0.56938875	0.47009537	0.33073181	0.43061125	0.52990466	0.099879451	150.20723	124.0132	87.248482	113.59711	139.79115	26.348633	1.962	-1.9630001	1.962	-1.9630001	0.14169215	0.15639327	0.56938875	0.47009537	0.33073181	0.43061125	0.52990466	0.099879451	150.20723	124.0132	87.248482	113.59711	139.79115	26.348633	0.14169215	0.15639327	17.355371	8.0222225	5	11.548899	5.218575	3.1960378	2.8699427	34.864346	14.195656	6.9561377	2	0	0	1	10	19.249496	0	0	5.6825762	125.41508	105.40129	0	2.1503	0	54.226295	0	101.87002	27.047791	0	0	123.07346	0	7.8414154	7.1940999	38.033447	16.78553	101.87002	3.185575	25.852165	123.07346	5.2587838	0	133.63	0.88828325	263.80435	324.46744	2.013	4.7251182	-176.42758	-1015.2825	47.899311	-9.5905704	9.5905704	-2.1482699	53.660458	11.924845	-15.448754	32.694721	0.030249404	-11.364219	2.1918187	3.4308815	0.76660722	3.3879452	48.143475	5.3615174	-176.83232	-1009.2104	58.748749	-9.7371302	9.7371302	-2.0136199	1.1796721	4317.1543	3.8702362	4.9002647	-158.52446	-984.65063	8.2279902	-9.49932	9.49932	-2.1517799	478.80414	236.04546	242.75868	260.07208	218.73207	463.12119	476.53531	6.7132263	13.414109	0.4929896	0.5070104	0.54317009	0.45682994	0.96724558	0.99526143	269.98682	1.2199746	0.020205282	3.6208613	1.6679555	0.51468837	236.25
0	Clc1ccc(cc1)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	201	12	0.5	1	6	3.4213457	8.7415848	1300	33	12	33	63.578228	1.926613	10	6	0.17647059	12	34	3	6	0.17647059	19	0	12.318121	7.7485585	6.709106	4.1569715	0	335.703	23	0	14	1	0	0	3	5	0	0	24	16.982763	9.1209555	10.863081	5.8240647	0	0.43892586	5.5849624	114	1.8337463	1.9578022	-1.9578022	0.14215487	0.17775097	42.221878	60.907986	0	8.6190128	0	26.348633	0	26.718348	54.091755	0	0	0	81.429016	0.13689101	0.64085174	0.54040039	0.27145788	0.35914826	0.45959961	0.087690368	192.55898	162.37601	81.56591	107.91454	138.0975	26.348633	1.956	-1.9579999	1.956	-1.9579999	0.14212678	0.17773238	0.64085174	0.54040039	0.27145788	0.35914826	0.45959961	0.087690368	192.55898	162.37601	81.56591	107.91454	138.0975	26.348633	0.14212678	0.17773238	19.326389	8.909091	5.7856674	14.402995	6.5437226	4.2028775	4.0977917	40.797932	15.48207	8.1271057	1	0	0	1	14	13.566921	0	0	5.6825762	177.53381	94.210732	0	3.3791001	18.01075	19.430016	0	101.87002	30.233366	0	0	127.0029	0	63.101719	8.2917995	38.033447	0	119.88077	6.37115	9.014102	141.94186	5.2587838	39.148643	120.74	0.8977741	300.47351	373.92813	3.566	4.5175796	-195.98723	-1163.8872	21.46217	-9.9596701	9.9596701	-2.0822501	51.63818	7.5871053	-12.515875	35.899517	0.021960529	-11.115038	2.0317492	3.9949806	0.71398461	2.102865	48.415394	3.8707118	-195.55354	-1153.8462	42.879261	-10.07031	10.07031	-2.05674	0.89107168	6940.3643	4.5468802	4.8132677	-176.84718	-1133.8776	-6.7832699	-9.7382603	9.7382603	-2.12097	545.59198	229.74969	315.84232	337.77289	207.81912	449.39041	618.41925	86.092606	169.02882	0.42110166	0.57889831	0.61909425	0.38090572	0.82367486	1.1334829	314.39786	1.2204608	0.084539719	3.7271271	1.5803616	1.0836889	275.0625
0	O=C1OC(C(=O)O)C2(C)CCC1C2(C)C	201	5	0.40000001	0.66666669	3	2.2337279	7.577868	298	31	0	31	43.526337	1.4040754	16	5	0.15625	0	32	2	5	0.15625	30	0	9.2408724	7.5689139	5.2381835	4.166502	1	212.245	15	0	11	0	0	0	0	4	0	0	16	11.430721	7.7236147	6.8043661	4.2558188	0	0.59002918	5	86	2.3934464	1.4285879	-1.4285879	0.20290938	0.23050055	59.715405	4.2653861	0	4.9049287	10.324173	29.416998	0	17.402626	56.243034	0	0	0	27.133842	10.271297	0.64882046	0.50551695	0.17027281	0.35117954	0.49448302	0.18090673	142.53137	111.0508	37.40514	77.146309	108.62689	39.741173	1.432	-1.428	1.432	-1.428	0.20251396	0.23039216	0.64882046	0.50551695	0.17027281	0.35117954	0.49448302	0.18090673	142.53137	111.0508	37.40514	77.146309	108.62689	39.741173	0.20251396	0.23039216	11.484375	3.2455418	1.3254437	10.10025	2.8263154	1.1449467	1.9030995	33.236687	21.323313	5.3365455	3	0	0	2	9	13.566921	0	0	0	130.5094	31.920755	27.133842	1.4389	0	15.490929	65.19297	25.385227	4.4107962	0	0	0	37.736813	99.978043	5.21278	58.724319	0	29.796022	6.4686494	0	37.736813	15.490929	99.978043	63.599998	0.76798487	219.67769	276.36612	1.6950001	4.963573	-126.25636	-790.41333	-180.77834	-10.96857	10.96857	0.64389998	56.306252	17.143341	-0.90774786	25.901436	0.082783319	-3.7527306	0.39975673	5.2068353	0.54995364	7.5721002	26.809183	4.6107616	-126.7068	-777.89429	-148.98238	-11.07113	11.07113	0.50844997	0.86114049	1196.8208	2.3746293	5.015265	-118.21366	-776.34985	-184.79707	-10.98379	10.98379	0.54215997	370.15103	223.15604	146.995	246.75261	123.39842	319.55945	209.90884	76.161041	109.6506	0.60287833	0.39712167	0.66662681	0.33337319	0.86332178	0.56708974	218.45949	1.0681512	0.66381878	1.6637888	1.4704292	1.3555732	198.70312
0	Oc1c(cc(cc1C(C)(C)C)C(=NCC=C)NCC=C)C(C)(C)C	201.5	9	0.44444445	0.80000001	5	3.1014528	8.9244289	1276	37	6	56	70.973213	1.2673787	32	15	0.26785713	6	56	3	18	0.32142857	47	0	16.032255	14.637828	8.4046888	7.0376935	0	328.5	24	0	21	0	0	0	2	1	0	0	24	18.543606	16.129393	11.018404	8.6245565	0	0.41381684	5.5849624	118	3.0251579	1.8009937	-1.8009937	0.12067598	0.20325027	92.177811	72.83548	11.190562	8.6190128	10.324173	0	0	28.926888	136.99588	44.602535	0	0	5.6825762	7.9044313	0.94296807	0.5345434	0.032407168	0.057031956	0.46545663	0.024624789	395.34818	224.1123	13.587008	23.91118	195.14703	10.324173	1.802	-1.8	1.802	-1.8	0.12042175	0.20333333	0.94296807	0.5345434	0.032407168	0.057031956	0.46545663	0.024624789	395.34818	224.1123	13.587008	23.91118	195.14703	10.324173	0.12042175	0.20333333	22.041666	9.087347	6.3525	17.809555	7.2700605	5.0459399	5.394856	61.299377	36.962624	10.166869	2	0	0	2	19	5.6825762	0	0	5.6825762	345.7262	19.649082	13.566921	4.6954002	43.395977	2.3279202	0	36.879158	9.5567245	16.78553	0	70.572739	0	269.40109	10.53075	0	42.170757	18.01075	14.800153	0	70.572739	39.207077	264.15768	44.619999	0.63445717	419.25934	517.76544	5.6729999	1.7042165	-167.49049	-1398.7715	13.81608	-9.0488997	9.0488997	0.13497999	84.750671	11.57417	-2.0449128	49.650578	0.048672445	4.9195061	1.2761049	8.848114	0.59027731	13.353034	51.695488	2.0346944	-167.95482	-1381.9073	38.598888	-9.18262	9.18262	-0.19498999	0.34817994	4800.584	3.8227804	1.6793181	-156.07179	-1376.2881	-1.5407701	-8.9608202	8.9608202	0.053539999	663.36243	454.3168	209.04562	646.46075	16.901688	818.67889	376.28214	245.27118	442.39676	0.68486965	0.31513032	0.97452116	0.025478812	1.2341352	0.56723458	418.18555	0.89296633	0.2953293	3.0889165	2.5235665	1.6786473	367.875
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NCCO)C	201.5	11	0.45454547	0.83333331	6	3.1244485	8.9165287	1225	42	12	42	63.953171	1.5226946	18	7	0.15909091	12	44	3	8	0.18181819	29	0	13.307468	11.110366	7.6926475	5.7380338	0	322.36398	24	0	19	0	0	0	2	3	0	0	26	17.104084	12.819627	11.647066	7.8770099	0	0.43739632	5.7004399	124	1.8210942	2.0662785	-2.0662785	0.12950121	0.1902916	21.704248	107.6598	0	0	20.648346	12.949531	0	55.51239	73.529427	0	0	0	19.249496	15.535081	0.79074389	0.50132269	0.10644376	0.20925611	0.49867731	0.10281236	258.40585	163.82639	34.784576	68.382454	162.96193	33.597878	2.0680001	-2.0669999	2.0680001	-2.0669999	0.1295938	0.19013062	0.79074389	0.50132269	0.10644376	0.20925611	0.49867731	0.10281236	258.40585	163.82639	34.784576	68.382454	162.96193	33.597878	0.1295938	0.19013062	18.781065	8.5895061	3.9077277	13.193377	5.9332013	2.6666408	3.2616234	50.048275	23.935726	9.2285833	4	0	0	2	14	19.249496	0	0	0	218.45996	41.506702	27.133842	3.0871999	28.509541	8.0155315	23.862217	64.75106	3.185575	19.971104	0	164.03209	0	38.839512	9.4640598	23.862217	42.170757	28.509541	6.37115	10.756924	158.78867	47.381367	33.326015	73.129997	0.7316007	326.7883	440.62833	2.1760001	6.2601705	-175.79585	-1258.2592	-27.57189	-8.8517504	8.8517504	-0.81957	101.9164	10.047443	1.9753381	57.731159	0.20299459	-4.4814258	2.0197668	5.1851859	0.36342341	26.729849	55.755821	6.4527931	-176.21034	-1252.9423	-44.769451	-8.9043903	8.9043903	-0.84877002	0.84751099	4762.6924	3.8437312	5.9298129	-161.87921	-1232.5204	-47.89904	-8.7783403	8.7783403	-0.85982001	579.07562	362.90707	216.16856	465.14667	113.92899	750.49182	446.82043	146.73849	303.67139	0.62670064	0.37329936	0.80325717	0.19674283	1.2960169	0.77160978	345.89481	1.0270457	0.090978846	3.5752487	2.1980617	1.0783916	313.875
0	O(C)C1(OC)CC=CCC(OC)(OC)CC=CC1	201.5	9	0.44444445	0.80000001	5	2.9556322	8.0550222	601	30	0	42	55.135262	1.3127444	24	8	0.19047619	0	42	2	8	0.19047619	40	0	11.770822	10.137828	6.163363	3.7138734	0	256.34198	18	0	14	0	0	0	0	4	0	0	18	13.485281	10.656855	8.6568546	4.4142137	0	0.50325835	5.1699252	84	2.6084764	1.7359217	-1.7359217	0.10141183	0.20234747	168.91898	68.246178	0	2.2170887	0	0	0	0	49.019615	0	0	0	0	10.015024	0.96643949	0.19782607	0.033560518	0.033560518	0.80217391	0	288.40186	59.034641	10.015024	10.015024	239.38223	0	1.732	-1.7359999	1.732	-1.7359999	0.10161663	0.20218894	0.96643949	0.19782607	0.033560518	0.033560518	0.80217391	0	288.40186	59.034641	10.015024	10.015024	239.38223	0	0.10161663	0.20218894	16.055555	7.5555553	4.2666669	14.65247	6.856092	3.855387	5.581038	43.851032	33.900967	7.1341395	4	0	0	0	14	10.015024	0	0	0	271.31876	0	0	2.651	0	0	43.99955	0	0	141.53548	0	70.572739	75.473625	0	7.0246	43.99955	0	0	0	0	146.04636	0	141.53548	36.919998	0.68751925	298.41687	372.85065	2.852	1.8051224	-147.61517	-1053.2457	-149.01613	-9.0876398	9.0876398	1.02226	73.938171	28.263346	-2.8367658	28.889275	0.18414319	-3.9791994	1.1448553	7.2538753	0.23192585	8.2026777	31.72604	1.5034606	-148.18532	-1033.1038	-108.62003	-9.4290705	9.4290705	0.67913002	0.43039706	2365.3479	3.0376494	1.6702461	-138.86154	-1039.0383	-128.77679	-9.39884	9.39884	0.81058002	469.10699	417.73773	51.369293	454.75058	14.356441	723.52173	89.177094	366.36844	634.34467	0.8904956	0.10950442	0.96939623	0.030603768	1.5423384	0.19009967	300.62094	0.94498515	0.18601067	2.8183806	1.5102305	1.215538	271.26562
0	O=C1C2=C(C(=O)C(=C1O)C(C)C)C1OC1C1C2(C)CCCC1(C)C	202	9	0.44444445	0.80000001	5	2.8964992	8.9312077	1082	54	0	50	65.542816	1.3108563	26	7	0.13207547	0	53	4	7	0.13207547	49	0	15.10268	13.430721	9.0364342	7.9331746	1	330.42398	24	0	20	0	0	0	0	4	0	0	27	17.601931	13.894823	11.109714	8.5611658	0	0.44886449	5.7548876	146	1.7755787	1.7681468	-1.7681468	0.12299284	0.20519932	104.7295	13.4357	13.363448	8.458519	18.782692	0	0	17.402626	102.4397	0	0	0	27.133842	10.271297	0.82220018	0.49759129	0.1183642	0.17779984	0.50240874	0.05943564	259.8295	157.24747	37.40514	56.187832	158.76985	18.782692	1.774	-1.766	1.774	-1.766	0.12232243	0.20554927	0.82220018	0.49759129	0.1183642	0.17779984	0.50240874	0.05943564	259.8295	157.24747	37.40514	56.187832	158.76985	18.782692	0.12232243	0.20554927	17.415638	5.2608695	2.0742857	15.025299	4.5080905	1.7688104	2.8223088	55.744617	32.255383	8.960474	4	0	0	2	17	16.070677	0	0	0	222.42747	25.375559	27.133842	3.5165	0	11.375222	71.661621	25.385227	8.8215923	14.800153	0	0	56.605217	166.63008	8.9422798	58.724319	0	34.206818	27.737452	0	56.605217	11.375222	166.63008	66.900002	0.72360927	316.01733	456.63315	3.244	2.4847538	-182.07686	-1475.7872	-103.79491	-10.02352	10.02352	-1.58011	83.883621	17.471802	2.0557649	51.413689	0.051287774	-7.0587897	1.4917644	9.5142918	0.21904267	3.940789	49.357922	2.9073699	-182.64156	-1451.5338	-80.595909	-10.03923	10.03923	-1.38191	0.72068429	3978.127	3.4697926	2.7616267	-171.03436	-1452.2185	-115.34393	-10.08367	10.08367	-1.50287	532.49329	374.51151	157.98177	442.22073	90.272537	664.38342	278.99579	216.52975	385.38763	0.70331687	0.2966831	0.83047199	0.16952802	1.2476841	0.52394235	344.62915	1.0119215	0.12085641	3.5031991	1.59738	1.2178664	326.53125
0	OC1CCC2(C)C(=CCC3C2CCC2(C)CCCC32O)C1	202	9	0.44444445	0.80000001	5	2.8677435	8.5200586	778	46	0	51	59.37635	1.1642421	30	4	0.074074075	0	54	1	4	0.074074075	53	0	13.567789	12.673362	8.9901724	8.5083675	0	290.44699	21	0	19	0	0	0	0	2	0	0	24	14.880469	12.880469	9.8904123	8.8130617	0	0.49641782	5.5849624	128	1.6749909	1.3938878	-1.3938878	0.15079749	0.28085035	110.90004	13.4357	0	0	20.648346	0	0	78.311821	51.958797	0	0	0	0	15.535081	0.87556845	0.50141275	0.053423751	0.12443156	0.49858728	0.071007811	254.60635	145.80569	15.535081	36.183426	144.98409	20.648346	1.395	-1.395	1.395	-1.395	0.15053764	0.28028673	0.87556845	0.50141275	0.053423751	0.12443156	0.49858728	0.071007811	254.60635	145.80569	15.535081	36.183426	144.98409	20.648346	0.15053764	0.28028673	14.583333	4.5124998	1.8	14.03074	4.332777	1.7256466	2.8948603	55.047791	32.796211	8.335866	2	0	0	2	19	0	0	0	0	231.98598	0	27.133842	3.8151	50.770454	0	6.4686494	0	8.8215923	3.185575	0	17.643185	169.81564	66.652031	8.3786602	0	50.770454	8.8215923	9.6542244	0	187.45883	0	66.652031	40.459999	0.6698364	290.78979	433.60886	3.1949999	0.48111328	-151.27649	-1272.101	-119.76311	-9.3495398	9.3495398	1.12717	88.274887	16.930695	-0.52470201	46.036324	0.047711156	-2.9234638	0.2032692	9.6192656	0.037031654	15.437621	46.561024	0.15074813	-151.7368	-1251.9645	-68.34478	-9.7140598	9.7140598	0.70582998	0.18725568	3141.0535	3.2885482	0.22657891	-143.21861	-1256.0597	-108.69445	-9.4766598	9.4766598	0.97232997	499.85086	381.22089	118.62999	426.95984	72.891029	531.8031	165.48883	262.59088	366.3143	0.76266921	0.23733076	0.85417444	0.14582555	1.0639236	0.33107641	320.18845	0.95620412	0.17896302	3.0131478	1.4869568	1.2746826	303.75
0	Fc1ccc(cc1)C1c2c(OC(N)=C1C#N)[nH0]([nH0]c2C(F)(F)F)c1ccccc1	202	12	0.5	1	6	3.2082207	9.4814425	1952	52	17	41	74.201523	1.8097932	12	5	0.11363637	17	44	1	5	0.11363637	25	1	14.6126	10.773502	8.3953562	5.8480763	0	400.33499	29	0	20	0	4	0	4	1	0	0	32	20.758783	12.76722	13.80788	8.1464128	0	0.38828552	6	160	1.668713	2.2681768	-2.2681768	0.19236629	0.1241314	6.4739256	67.596069	39.208401	19.649082	0	0	9.0455017	51.228157	61.274521	0	62.889435	11.908636	9.1548758	0	0.91103292	0.58049357	0.062239159	0.088967107	0.41950646	0.026727948	308.31958	196.45563	21.063511	30.109013	141.97298	9.0455017	2.2679999	-2.267	2.2679999	-2.267	0.19223987	0.12439347	0.91103292	0.58049357	0.062239159	0.088967107	0.41950646	0.026727948	308.31958	196.45563	21.063511	30.109013	141.97298	9.0455017	0.19223987	0.12439347	22.203125	8.859375	4.3452711	15.375624	6.0477242	2.9349287	3.2064667	50.631516	21.826485	9.7778282	2	0	0	1	20	27.163528	0	0	17.742489	237.11101	41.801922	0	4.8311839	43.897076	18.439579	0	47.661102	9.1278973	8.0001755	12.170312	170.66643	0	64.655052	9.5027399	0	120.33927	7.7595162	42.955215	44.774952	158.78867	0	0	76.860001	0.86070031	338.42862	465.12704	3.8187599	7.3928089	-251.95828	-1762.4141	-36.09816	-9.2746096	9.2746096	-0.88332999	66.321846	13.901498	-2.1956716	46.899681	0.02090174	-6.8024049	0.91327381	6.1566019	0.50817662	-1.570109	49.095352	7.8438902	-251.15678	-1750.9116	-75.918312	-9.4191599	9.4191599	-1.10296	0.52072942	5892.9302	3.8366649	7.5659981	-227.8862	-1713.8367	-70.800621	-9.3736296	9.3736296	-1.1716501	589.20624	274.21039	314.99585	535.13525	54.070992	621.90912	714.09558	40.785473	92.186462	0.46538946	0.53461051	0.90823078	0.091769211	1.0555034	1.2119621	364.93472	1.2057716	0.13048689	3.4045312	2.0072958	1.2298177	332.01562
0	FC(F)(F)C=1[nH0]2[nH0]c(N)c(N=Nc3ccccc3)c2N=C(C)C=1	202	11	0.45454547	0.83333331	6	3.267534	8.755476	1183	36	11	34	61.352356	1.8044811	11	5	0.1388889	11	36	3	6	0.16666667	22	0	11.911413	7.9641018	6.5589032	3.7380338	0	320.27798	23	0	14	0	3	0	6	0	0	0	25	16.61252	9.2067423	10.859192	5.1656852	0	0.45137304	5.643856	124	1.6514585	1.9390774	-1.9390774	0.2240207	0.14617451	19.495708	32.291866	23.937576	29.080677	0	0	9.0455017	55.51239	36.764713	18.842079	45.146946	5.6825762	6.6511192	0	0.92430836	0.59691674	0.04366665	0.075691663	0.40308326	0.032025013	261.07196	168.59982	12.333695	21.379198	113.85133	9.0455017	1.938	-1.938	1.938	-1.938	0.22394221	0.14602683	0.92430836	0.59691674	0.04366665	0.075691663	0.40308326	0.032025013	261.07196	168.59982	12.333695	21.379198	113.85133	9.0455017	0.22394221	0.14602683	17.811199	7.0869246	3.9837031	12.309689	4.8081179	2.6649089	2.5733232	40.245724	19.594276	7.6613245	4	0	0	1	11	33.945694	0	0	17.742489	169.03082	49.179329	0	4.3899002	32.897186	28.955841	0	0	0	50.111546	0	108.61585	0	88.375687	8.0354404	0	113.43147	7.7595162	0	12.926083	138.75629	2.7567475	33.326015	80.919998	0.86844689	282.45114	368.79401	2.9647601	1.752158	-201.09492	-1212.8188	27.334351	-8.7039499	8.7039499	-1.33858	52.292645	11.410621	3.4067447	35.450275	0.021635791	-3.2002075	-0.8605392	3.0762699	1.1319768	3.1943834	32.04353	2.9814789	-200.54958	-1213.2236	-21.04619	-9.0177298	9.0177298	-1.6247801	0.57799447	5070.5415	3.9789054	2.1679966	-178.67557	-1169.698	-15.01684	-8.8030901	8.8030901	-1.58182	534.67102	274.1333	260.53775	508.60541	26.065636	531.27032	504.92212	13.595557	26.34819	0.51271397	0.48728606	0.95124918	0.048750792	0.99363965	0.94436038	303.77011	1.2050436	0.04197314	3.7796965	1.9618204	0.77435958	265.78125
0	O(C)c1ccc(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C)cc1	202	12	0.5	1	6	3.3700719	8.5993195	1123	34	11	38	61.308113	1.6133714	16	7	0.175	11	40	3	8	0.2	26	0	12.608418	9.3867512	6.7650127	3.8987174	0	296.33398	22	0	15	0	0	0	6	1	0	0	24	15.68987	10.576985	10.579719	5.2708569	0	0.46637034	5.5849624	116	1.5197396	1.7075248	-1.7075248	0.10836843	0.20375149	63.989075	49.281158	17.238026	29.080677	0	0	0	98.769875	0	18.842079	9.4210396	5.6825762	6.6511192	2.503756	0.95078129	0.47061214	0.049218744	0.049218744	0.52938783	0	286.62192	141.87044	14.837452	14.837452	159.58894	0	1.704	-1.706	1.704	-1.706	0.10856807	0.20398593	0.95078129	0.47061214	0.049218744	0.049218744	0.52938783	0	286.62192	141.87044	14.837452	14.837452	159.58894	0	0.10856807	0.20398593	16.84375	7.2664361	3.7530863	11.753595	4.9756889	2.5348544	2.6582835	44.470688	23.367311	8.2362986	4	0	0	1	8	33.945694	0	0	17.742489	173.51781	60.141605	0	3.8561001	43.897076	21.196325	0	0	0	85.495415	0	90.972672	0	82.064796	8.6525402	0	79.55101	0	5.2434282	12.926083	121.11311	2.7567475	102.0359	90.150002	0.75124377	301.45938	394.45782	2.2839999	3.1916208	-160.38863	-1056.5178	132.71651	-8.2226	8.2226	-0.77752	60.847591	16.879229	-0.53554553	36.931335	0.04661886	-0.38141432	-0.61466187	3.8296828	0.91720456	3.7753854	37.466881	2.947845	-160.76468	-1054.8777	74.54364	-8.4506903	8.4506903	-0.99224001	0.27638569	5219.4497	4.1968322	2.7808743	-142.58174	-1027.0018	93.702461	-8.3951197	8.3951197	-0.94233	565.12427	386.15292	178.97133	533.09558	32.028671	658.00458	305.32507	207.18159	352.6795	0.68330622	0.31669375	0.94332457	0.056675449	1.1643538	0.54027957	324.88602	1.0360197	0.028972493	4.4317875	1.8611531	0.75434828	286.03125
0	O=C1C=CC2(O)C3CCC4(C)C(=O)CCC4C3CCC32OC13	202	10	0.5	1	5	2.9443054	8.647728	887	50	0	44	59.048847	1.3420192	22	2	0.041666668	0	48	3	2	0.041666668	45	0	12.878701	11.206742	8.5891371	7.5174561	1	302.37	22	0	18	0	0	0	0	4	0	0	26	15.328063	11.620955	10.423104	8.0066023	0	0.49213955	5.7004399	142	1.5009532	1.6898125	-1.6898125	0.12470732	0.22562811	85.478264	12.796158	8.458519	13.363448	10.324173	0	0	68.016373	18.747677	0	0	0	27.133842	10.271297	0.81252462	0.48772267	0.14692318	0.18747538	0.51227736	0.040552191	206.86044	124.16919	37.40514	47.729309	130.42056	10.324173	1.689	-1.689	1.689	-1.689	0.12492599	0.22557727	0.81252462	0.48772267	0.14692318	0.18747538	0.51227736	0.040552191	206.86044	124.16919	37.40514	47.729309	130.42056	10.324173	0.12492599	0.22557727	14.352071	4.1481481	1.4261588	12.684613	3.643496	1.2470257	2.1007426	49.557446	27.882553	7.9155135	4	0	0	1	16	29.637598	0	0	0	170.96054	16.917038	13.566921	1.7994	25.385227	11.375222	65.19297	0	13.232388	0	0	35.286369	113.21043	33.326015	7.7986798	58.724319	25.385227	13.232388	6.4686494	0	148.4968	11.375222	33.326015	66.900002	0.75634021	254.58975	399.78043	1.4630001	5.4897895	-168.52815	-1270.2683	-72.289497	-8.1378698	8.1378698	-1.0532	163.98222	82.54287	2.0895648	43.736301	0.36782774	-8.1079721	-16.594877	33.051334	0.13255304	20.886185	41.645256	4.0426073	-169.0444	-1250.6934	-55.817181	-8.2190504	8.2190504	-0.98714	0.50516593	3394.7356	3.3506851	4.9997396	-158.01392	-1249.3156	-77.335991	-8.2500896	8.2500896	-1.07867	479.86984	319.01605	160.85381	371.79108	108.07879	538.81812	271.68207	158.16225	267.13602	0.66479701	0.33520299	0.77477479	0.22522521	1.1228422	0.56615782	300.50177	1.0478492	0.17535526	2.7360175	1.5918379	1.1457193	288.5625
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C1c2ccccc2N=C1c1[nH0]cccc1	202	8	0.5	1	4	2.7017658	8.7243958	823	49	18	43	78.955376	1.8361715	11	5	0.11111111	18	45	5	5	0.11111111	22	0	15.814523	10.273502	8.6437416	5.5207257	0	437.32401	32	0	19	0	0	0	5	8	0	0	34	23.413485	12.26722	15.201285	7.857738	0	0.35236704	6.0874629	164	0.00000000841	3.0193782	-3.0193782	0.10389206	0.11571822	18.954454	92.646873	6.6995511	0	27.241211	6.6995511	13.399102	49.019615	36.764713	0	0	5.6825762	121.04264	7.7675405	0.52883071	0.57078755	0.34850103	0.47116926	0.42921248	0.12266825	204.08521	220.27708	134.49275	181.83263	165.64075	47.339867	3.02	-3.0179999	3.02	-3.0179999	0.10397351	0.11563949	0.52883071	0.57078755	0.34850103	0.47116926	0.42921248	0.12266825	204.08521	220.27708	134.49275	181.83263	165.64075	47.339867	0.10397351	0.11563949	26.602076	12.109375	6.5759635	17.65744	7.921875	4.2579994	4.3712511	52.690723	19.391277	10.506741	4	0	0	1	14	24.932074	0	0	0	176.86861	158.90749	13.566921	3.5155001	25.385227	46.486736	0	152.80502	29.804539	16.78553	0	176.00302	0	16.270418	10.92765	45.119064	58.956287	152.80502	11.185751	11.02699	176.00302	8.4443588	0	200.00999	0.89348346	385.91782	489.45953	2.9749999	1.0354559	-267.50302	-1932.9473	85.920898	-9.4133101	9.4133101	-2.51911	88.790535	28.394751	-14.262383	46.042141	0.11033754	-8.8477726	1.8688362	5.5661688	5.3547621	6.8083014	60.304523	1.0356472	-268.1319	-1910.4711	87.358482	-9.3712196	9.3712196	-2.6526401	0.24668318	9351.0381	4.6241112	1.0907621	-241.53485	-1889.7933	19.6866	-9.5261898	9.5261898	-2.5237501	627.23895	279.76608	347.4729	327.24704	299.99194	844.89355	1048.6732	67.706841	203.77972	0.44602787	0.55397213	0.52172625	0.47827378	1.3470042	1.6718879	406.49121	1.2355421	0.082492992	4.3539	1.6294502	1.2505095	353.95312
0	s1c(N=Nc2ccccc2)c([nH0]c1C(=NNc1cc(C)ccc1C)C#N)C	202	15	0.46666667	0.875	8	3.70047	9.1950159	2119	38	17	45	70.126404	1.5583645	18	9	0.19148937	17	47	2	11	0.23404256	27	1	16.079615	12.118802	9.13871	5.8987174	0	374.47198	27	0	20	0	0	0	6	0	0	1	29	19.225405	13.982763	13.062881	8.0897884	0	0.40063059	5.8579812	136	1.4323301	1.7060332	-1.7060332	0.12079827	0.15224634	45.088024	64.873413	20.299505	15.318564	19.760618	0	0	97.42482	61.274521	0	49.880962	0	5.6825762	0	0.93297422	0.56443936	0.014969787	0.067025796	0.43556064	0.052056011	354.15982	214.26288	5.6825762	25.443193	165.34013	19.760618	1.707	-1.7079999	1.707	-1.7079999	0.12067956	0.15222482	0.93297422	0.56443936	0.014969787	0.067025796	0.43556064	0.052056011	354.15982	214.26288	5.6825762	25.443193	165.34013	19.760618	0.12067956	0.15222482	21.702734	10.683761	6.237401	15.310913	7.4275951	4.2892785	4.2119727	56.702274	25.917727	10.921244	5	0	0	1	15	51.688183	0	0	9.4210396	259.1705	44.149429	0	5.823544	0	37.430504	0	47.661102	10.057471	49.989021	0	141.14548	0	137.69881	10.91577	0	97.833908	0	26.659218	24.331297	141.14548	2.7567475	131.25574	85.790001	0.74709773	379.603	501.23563	4.973	4.2755013	-183.86607	-1317.8873	201.14642	-8.5915403	8.5915403	-1.4313999	71.657257	13.602507	1.1495215	46.866005	0.022167683	-4.7347856	-0.17515627	4.2906203	0.45795444	7.0511117	45.716484	3.301132	-185.58728	-1318.8087	164.53665	-8.9229002	8.9229002	-1.63799	0.63462979	9192.9922	4.9547162	3.2218819	-164.86371	-1281.2896	192.62077	-8.8157501	8.8157501	-1.709	688.11188	412.00482	276.10706	644.42291	43.688969	703.29224	471.59088	135.89775	231.70135	0.59874684	0.40125316	0.93650889	0.063491084	1.0220609	0.6853404	405.43112	1.0121292	0.02009921	5.1058183	2.3543262	0.72386044	369.98438
0	[Cl-].[N+]c1ccccc1C=Cc1ccccc1	202	9	1	0	0	2.9578743	7.4788661	404	18	12	30	40.60078	1.3533593	14	3	0.1	12	30	1	4	0.13333334	17	0	9.6918535	7.850853	5.0022707	4.6487174	0	231.726	16	0	14	1	0	0	1	0	0	0	16	10.510225	9.5102253	7.3601732	6.7828231	0	0.54356444	5	72	0.0000000596	1.9148204	-1.9148204	0.18320625	0.52224219	2.2085397	46.919247	6.6995511	0	0	0	25.857038	38.973251	98.03923	0	0	0	0	42.27412	0.73893207	0.68699825	0.16198781	0.26106796	0.31300175	0.09908013	192.83981	179.28661	42.27412	68.131157	81.68438	25.857038	1.9170001	-1.915	1.9170001	-1.915	0.18309858	0.52219319	0.73893207	0.64003938	0.16198781	0.26106796	0.35996065	0.09908013	192.83981	167.03169	42.27412	68.131157	93.939278	25.857038	0.18309858	0.52219319	14.0625	7.3499999	4.4236112	10.630298	5.4429507	3.2254326	3.6162617	37.2551	13.984898	7.1784773	0	1	1	0	13	0	41.168686	17.742489	17.742489	178.31052	6.6995511	0	-0.2656	85.398682	0	0	0	6.37115	0	0	158.78867	35.286369	2.7567475	6.4360099	52.501492	0	32.897186	6.37115	2.7567475	158.78867	35.286369	0	27.639999	0.7017861	260.97098	330.19461	4.7649999	3.2915604	-111.25104	-630.03479	36.757462	-9.0990896	9.0990896	-0.18922	16.261236	2.6695719	-42.658077	1.8144975	0.021916175	-31.312719	0.19171987	3.3633831	0.49812284	8.2001467	44.472572	3.0770144	-110.52734	-614.91766	48.099972	-9.1027098	9.1027098	-0.25885999	2.9776571	3179.9839	3.7044616	5.1828675	-102.03546	-619.39679	36.607971	-9.5700598	9.5700598	-0.50160998	488.73657	235.50459	238.8203	375.69968	113.0369	451.46228	457.34085	3.3157046	5.8785653	0.48186406	0.4886483	0.7687161	0.23128392	0.92373341	0.93576151	278.62674	0.97389436	0.03318635	3.3019724	1.7009495	0.60152429	237.9375
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1c[nH0]ccc1)c1ccccc1C	202	11	0.45454547	0.83333331	6	3.1976383	8.6281261	1032	35	17	37	58.536774	1.582075	15	3	0.075000003	17	40	0	3	0.075000003	23	0	12.993829	9.5330153	8.08288	3.8213673	0	309.397	22	0	16	0	0	0	5	0	0	1	25	14.940947	10.957819	10.8265	5.3770099	0	0.47938794	5.643856	120	1.4239974	1.5001544	-1.5001544	0.12942421	0.19200228	55.196079	84.036354	0	24.357187	0	0	0	57.720928	56.52533	18.842079	0	0	5.6825762	0	0.98120594	0.45895842	0.018794041	0.018794041	0.54104155	0	296.67795	138.77092	5.6825762	5.6825762	163.58961	0	1.501	-1.498	1.501	-1.498	0.12924717	0.19225635	0.98120594	0.45895842	0.018794041	0.018794041	0.54104155	0	296.67795	138.77092	5.6825762	5.6825762	163.58961	0	0.12924717	0.19225635	15.5232	6.8571429	3.1653478	11.786739	5.133038	2.3450971	2.7500811	46.561893	25.278105	8.8369789	3	0	0	0	14	24.524654	0	0	0	236.10222	31.056738	0	3.21422	3.1243138	52.010635	0	16.804737	3.185575	0.69307917	0	145.80132	0	86.313057	8.7840996	0	52.010635	3.8173931	3.185575	8.2702427	158.29857	16.804737	65.545555	46.84	0.76318485	302.36053	405.40244	3.382	6.4949145	-150.92203	-1071.179	167.24568	-8.5104399	8.5104399	-0.50852001	73.388885	10.302451	-0.74827456	38.390671	0.43656141	-2.7661221	0.31040642	3.3104601	0.30396363	20.638338	39.138947	6.5509739	-152.66754	-1070.3242	107.85823	-9.1553402	9.1553402	-0.62054998	0.54243064	3929.1863	3.5636353	7.2144513	-135.36644	-1039.9464	126.94052	-8.9384804	8.9384804	-0.70684999	524.45404	302.44586	222.00813	506.0788	18.37521	453.97125	332.56821	80.437737	121.40307	0.5766871	0.42331287	0.96496314	0.035036836	0.86560738	0.63412267	317.24747	1.0613394	0.13970138	3.1871774	1.8457243	1.1912601	291.51562
0	[Cl+3]([O-])([O-])([O-])[O-].[N+]=1(C)c2ccccc2C(C)(C)C=1C=CC=CC=CC=C1N(C)c2ccccc2C1(C)C	202	16	0.9375	15	1	3.8211169	9.5820808	3224	56	12	69	104.14173	1.5093005	33	10	0.14084508	12	71	5	14	0.1971831	54	0	22.321568	18.660254	12.872545	9.2320509	0	509.04599	36	0	29	1	0	0	2	4	0	0	38	26.725405	21.070704	16.75889	12.270857	0	0.32203031	6.2479277	190	0.0000000307	2.3981106	-2.3981106	0.088371217	0.10416327	104.09824	76.776947	23.238689	6.6995511	6.6995511	0	0	87.452393	172.2993	14.74075	0	64.77565	0	0	0.87162781	0.6093384	0.11633953	0.12837219	0.3906616	0.012032649	485.30588	339.2681	64.77565	71.475204	217.51299	6.6995511	2.3940001	-2.4000001	2.3940001	-2.4000001	0.088554718	0.10416666	0.87162781	0.6093384	0.11633953	0.12837219	0.3906616	0.012032649	485.30588	339.2681	64.77565	71.475204	217.51299	6.6995511	0.088554718	0.10416666	30.540167	12.453062	7.3587961	24.629772	9.9779291	5.8693566	6.8265038	80.632172	45.547832	14.285514	4	0	2	0	26	64.77565	0	14.74075	0	441.71796	26.798204	0	6.1975002	3.1243138	4.6558404	100.00406	0	6.37115	68.551125	0	264.64777	0	138.81755	13.64394	101.90315	0	3.1243138	9.1278973	5.513495	264.64777	2.7567475	199.09843	74.529999	0.72814786	556.78107	699.09705	9.9949999	35.598808	-269.49646	-2189.0759	397.73782	-8.6476297	8.6476297	-2.86078	116.78642	40.819313	2.5524817	60.453114	0.057823539	-64.255501	-2.8179753	9.4334965	12.79149	8.8406534	57.900631	37.536022	-269.17572	-2163.6511	475.99615	-8.8126898	8.8126898	-3.1763501	7.3245039	27668.109	7.3724399	36.01252	-249.45181	-2165.3823	74.146027	-8.7338305	8.7338305	-3.2574799	870.12219	495.55695	374.56525	728.703	141.41917	1186.3633	898.9566	120.99169	287.40671	0.56952566	0.43047431	0.83747202	0.16252795	1.3634444	1.0331384	566.79907	1.0165354	0.035412692	6.5019422	1.7401468	1.2235523	500.76562
0	Clc1cccc(NN=C2C(=O)N(C)C(=O)N(C)C2=O)c1	202	10	0.5	1	5	3.1338835	8.3435755	831	33	6	31	59.7519	1.9274807	11	4	0.125	6	32	4	5	0.15625	22	0	11.50968	7.309401	5.9867544	2.3213673	0	294.698	20	0	12	1	0	0	4	3	0	0	21	14.861443	8.2925291	9.4135914	3.2996597	0	0.48464775	5.3923173	102	1.9091986	1.9180201	-1.9180201	0.17427896	0.13816699	83.288994	17.061544	0	8.6190128	6.6995511	25.899061	17.440542	36.764713	41.836849	0	13.296394	13.566921	27.133842	0	0.68882853	0.45471653	0.13957383	0.3111715	0.54528344	0.17159767	200.86751	132.59872	40.700764	90.739922	159.0087	50.039154	1.92	-1.9170001	1.92	-1.9170001	0.17395833	0.13823684	0.68882853	0.45471653	0.13957383	0.3111715	0.54528344	0.17159767	200.86751	132.59872	40.700764	90.739922	159.0087	50.039154	0.17395833	0.13823684	16.371881	6.8400002	3.6213019	12.795134	5.2710114	2.7619994	3.3721647	37.440723	19.939278	7.2518654	4	0	0	1	8	50.121803	0	0	9.4210396	165.1346	56.738708	0	1.1846	0	42.241127	47.724434	0	0	82.457382	0	74.073341	0	65.767609	7.3785701	71.586647	22.911634	0	0	24.145582	70.572739	18.104271	104.94302	82.080002	0.86225957	291.60742	341.77411	1.2130001	2.0450099	-166.88611	-986.87683	-19.225071	-9.2863703	9.2863703	-1.15544	50.884212	12.48163	-3.3981488	37.804882	0.053173006	-2.1789804	0.29591322	2.5744197	2.2718151	-2.3258061	41.203033	0.23347163	-166.44005	-983.70026	-42.91671	-9.38729	9.38729	-1.13117	0.25629097	4570.1743	3.938019	2.5147982	-149.0388	-959.76587	-53.046009	-9.1830702	9.1830702	-1.2853	499.39996	284.33774	215.06221	384.05252	115.34745	545.92847	412.27426	69.275536	133.65421	0.56935877	0.43064123	0.76902789	0.23097208	1.0931689	0.82553923	284.93652	1.1839719	0.01579505	3.6036713	1.822209	0.45290348	248.90625
0	Sc1[nH0][nH0]c([nH0]1N=C(C)c1ccc(C)cc1)C(F)(F)F	202	10	0.5	1	5	3.1377239	8.3493204	823	29	11	31	59.7519	1.9274807	11	6	0.1875	11	32	1	7	0.21875	20	0	11.57379	7.309401	6.0771685	3.3213673	1	300.30798	20	0	12	0	3	0	4	0	0	1	21	14.913849	8.2151785	9.2867126	4.4097023	0	0.48464775	5.3923173	104	1.9393445	1.5185428	-1.5185428	0.29907146	0.12052029	25.592316	23.761095	7.7810974	0	13.166624	11.190562	9.0455017	39.703896	51.228157	45.205067	45.146946	0	0	0	0.87711525	0.66692376	0	0.12288476	0.33307621	0.12288476	238.41858	181.28406	0	33.402691	90.537201	33.402691	1.517	-1.518	1.517	-1.518	0.29927489	0.12055336	0.87711525	0.66692376	0	0.12288476	0.33307621	0.12288476	238.41858	181.28406	0	33.402691	90.537201	33.402691	0.29927489	0.12055336	16.371881	6.405827	4.0233746	12.790059	4.9343567	3.0673211	3.1555357	37.425724	21.214277	7.2300262	3	0	0	0	13	28.263119	0	0	0	202.62387	31.056738	0	3.24982	0	37.859333	0	0	8.69907	63.463196	7.7595162	70.572739	0	111.53237	7.1181998	0	96.645935	8.4525948	8.69907	0	70.572739	2.7567475	112.75914	81.870003	0.89130336	271.82126	336.9313	3.66276	7.0072742	-180.50822	-1053.9675	-12.2065	-9.1789598	9.1789598	-0.94019997	55.157356	6.5143232	4.0148544	30.038597	0.091656245	-1.2082452	0.9414081	2.3095033	0.471636	15.261868	26.023743	6.7832017	-181.45801	-1050.4557	-57.935638	-9.8554201	9.8554201	-1.06411	0.55098408	3571.6421	3.4486611	7.0326462	-162.42441	-1014.947	-43.01086	-9.4956198	9.4956198	-1.30416	487.10699	197.38844	289.71854	468.3735	18.733473	299.43826	439.79276	92.330093	140.35446	0.40522605	0.59477395	0.96154135	0.038458642	0.61472791	0.90286684	286.87198	1.2065104	0.09536951	3.2642009	1.585427	1.008049	248.90625
0	O=[N+]([O-])c1ccc(cc1)C=Cc1ccc(N)cc1[N+](=O)[O-]	202	12	0.5	1	6	3.3929741	8.4586067	1040	30	12	32	55.888397	1.7465124	11	5	0.15151516	12	33	3	6	0.18181819	18	0	10.800923	7.6961522	5.9362702	4.4700847	0	285.259	21	0	14	0	0	0	3	4	0	0	22	15.405413	9.2507124	9.9692345	6.4158163	0	0.46827638	5.4594316	104	1.7552041	1.6475011	-1.6475011	0.16974413	0.1833553	43.464264	48.65308	17.238026	0	0	13.399102	0	63.483059	12.254904	0	0	0	67.862099	6.6511192	0.67798352	0.55035925	0.27293652	0.32201648	0.44964078	0.049079943	185.09334	150.25117	74.513214	87.912315	122.75447	13.399102	1.65	-1.647	1.65	-1.647	0.16969697	0.18336369	0.67798352	0.55035925	0.27293652	0.32201648	0.44964078	0.049079943	185.09334	150.25117	74.513214	87.912315	122.75447	13.399102	0.16969697	0.18336369	17.355371	8.0222225	5	11.705837	5.2937498	3.2441165	2.9508464	38.482723	13.877277	7.4744377	0	0	0	1	13	0	0	0	17.742489	154.7496	87.960747	0	3.2556	32.897186	14.171232	0	101.87002	6.37115	0	0	123.50229	35.286369	8.2702427	7.95332	14.171232	0	101.87002	6.37115	8.2702427	156.39948	35.286369	0	117.66	0.81671536	273.00565	349.27588	3.743	9.7721519	-166.47081	-982.11926	71.82019	-9.3570204	9.3570204	-1.3092999	77.191544	10.587095	-3.0967631	40.429977	0.024094107	-9.2232552	1.2378634	3.5387151	0.57516962	21.373802	43.526741	9.4206228	-166.80881	-975.84009	93.794861	-9.6625099	9.6625099	-1.39689	1.9122775	5082.5098	4.2210398	9.3589373	-151.02971	-957.44086	46.762901	-9.4075699	9.4075699	-1.41786	506.72849	268.91702	237.81146	332.8374	173.8911	443.7131	391.67548	31.105566	52.037617	0.53069252	0.46930745	0.65683579	0.34316424	0.87564272	0.7729494	292.89307	1.1194859	0.027570924	3.9330573	1.4540349	0.65306431	254.8125
0	Clc1[nH0]c([nH0]c(C)c1C)NC(=O)N[S+2]([O-])([O-])c1sccc1	202	11	0.45454547	0.83333331	6	3.2784328	8.4746857	991	30	11	32	69.137619	2.1605506	11	7	0.21212122	11	33	1	7	0.21212122	21	0	13.434606	6.7320509	8.4150639	2.4553418	0	346.819	21	0	11	1	0	0	4	3	0	2	22	15.620955	7.585422	9.792531	3.2296154	0	0.46827638	5.4594316	108	1.8278025	1.9283572	-1.9283572	0.15605941	0.2185792	74.129128	41.842117	0	8.6190128	17.440542	25.92128	10.105608	46.403446	41.836849	16.760487	0	0	0	25.068964	0.74511719	0.42212972	0.081359074	0.25488284	0.57787031	0.17352375	229.59105	130.06975	25.068964	78.536392	178.05769	53.46743	1.928	-1.928	1.928	-1.928	0.15612033	0.21836099	0.74511719	0.42212972	0.081359074	0.25488284	0.57787031	0.17352375	229.59105	130.06975	25.068964	78.536392	178.05769	53.46743	0.15612033	0.21836099	17.355371	7.0507812	4.4875345	16.414421	6.6491013	4.2224422	5.1971974	41.480724	26.119276	8.2747717	5	0	0	2	9	56.948597	0	0	13.757783	165.93021	58.938034	0	2.3450401	16.404997	104.58345	6.6407428	0	5.9423227	0	0	54.17416	0	162.83968	8.0515203	72.033905	33.57106	16.404997	5.9423227	22.981623	51.102379	4.8299561	143.7191	101.05	0.94561052	308.12744	366.76727	1.457	6.2362952	-178.20729	-1074.7487	-20.96316	-9.4948997	9.4948997	-1.12147	19.397875	8.8282509	-12.634768	7.5268703	0.000910821	-53.342545	0.11073157	1.4346266	5.8116641	1.4964848	20.161638	6.2991319	-180.49649	-1070.0358	89.06118	-9.7359896	9.7359896	-2.08903	5.668746	6447.5278	4.3116665	5.5843272	-160.0489	-1030.8636	-50.08234	-9.1649399	9.1649399	-1.34086	546.04034	344.89032	201.15002	449.22879	96.811577	664.94855	387.81726	143.74031	277.13132	0.63162059	0.36837941	0.82270253	0.17729747	1.2177645	0.71023554	320.36066	1.241827	0.016297361	4.590723	1.4473628	0.58605683	279.28125
0	[S+2]([O-])([O-])([O-])OC.[nH0]1c(ccc2ccccc12)C=Cc1ccc([N+](C)(C)C)cc1	202	13	0.84615386	5.5	2	3.4737484	8.6401348	1248	35	16	52	84.145096	1.618175	24	8	0.1509434	17	53	1	9	0.16981132	35	0	17.180368	13.428204	9.8907938	5.4700847	0	400.49899	28	0	21	0	0	0	2	4	0	1	29	20.786245	15.372033	13.081648	7.9158163	0	0.38060221	5.8579812	140	0.000000019	2.1741672	-2.1741672	0.061999716	0.1446721	15.004698	189.20105	6.6995511	0	0	0	0	112.99052	61.274521	0	0	5.6825762	48.024784	4.945097	0.86784714	0.52479839	0.13215287	0.13215287	0.47520158	0	385.17035	232.9175	58.652458	58.652458	210.90529	0	2.175	-2.1760001	2.175	-2.1760001	0.062068965	0.14476103	0.86784714	0.46957412	0.13215287	0.13215287	0.53042591	0	385.17035	208.4077	58.652458	58.652458	235.4151	0	0.062068965	0.14476103	24.271107	10.857822	8.7293386	19.598211	8.693738	6.9476366	6.0850611	61.27103	39.546967	11.238317	2	3	1	0	18	58.652458	48.024784	0	0	331.47583	36.61142	0	3.6949	0	89.04306	18.345995	0	5.9423227	134.07542	0	181.14894	35.286369	2.7567475	11.33852	80.802948	16.78553	0	5.9423227	7.4738488	176.43184	35.286369	143.87601	73.330002	0.74534976	443.82278	537.33026	3.5699999	16.722643	-212.73941	-1641.7246	-33.574501	-9.01581	9.01581	-1.16697	90.625504	15.255577	0.22061653	62.213806	0.037113693	-39.475868	1.8867749	7.8443127	2.0972531	3.3879158	61.993191	20.02486	-214.42686	-1602.7955	159.59898	-9.0385599	9.0385599	-1.35323	4.7040548	9491.1279	4.8680854	16.411621	-196.90604	-1604.2147	-52.634739	-9.1027002	9.1027002	-1.4319201	663.74316	396.03009	249.96973	574.06464	89.67852	861.36542	543.93414	146.06035	317.4313	0.59666169	0.37660614	0.86488974	0.13511029	1.2977391	0.8194949	441.75446	1.0489845	0.072554626	4.6876922	1.8100733	1.2626752	381.79688
0	[S+2]([O-])([O-])([O-])[O-].[N+]c1ccccc1CCc1ccccc1[N+]	202	9	0.8888889	8	1	2.9275658	7.7743769	488	21	12	39	67.769066	1.7376684	18	5	0.12820514	12	39	0	5	0.12820514	27	0	12.304967	8.0330153	7.5689139	4.8618073	0	310.37399	21	0	14	0	0	0	2	4	0	1	21	15.880469	9.3804693	9.7708569	6.6161566	0	0.45371634	5.3923173	98	0.0000000178	3.0341952	-3.0341952	0.11561532	0.14990821	21.478622	34.123089	13.399102	0	0	0	51.714077	41.912434	73.529427	0	16.512768	0	0	66.243912	0.63012534	0.6214807	0.20771754	0.36987466	0.3785193	0.1621571	200.95544	198.19855	66.243912	117.95799	120.71489	51.714077	3.0380001	-3.0350001	3.0380001	-3.0350001	0.11553654	0.14991763	0.63012534	0.6214807	0.20771754	0.36987466	0.3785193	0.1621571	200.95544	198.19855	66.243912	117.95799	120.71489	51.714077	0.11553654	0.14991763	19.047619	9.2091837	8.8888893	16.219837	7.7751503	7.4555426	6.0053177	44.950275	25.429726	8.2306795	0	4	2	0	12	64.033043	64.033043	35.484978	35.484978	162.50203	29.911869	0	-0.11946	65.794373	96.343376	9.3141327	0	6.37115	37.736813	0	141.14548	0	5.513495	7.5862799	96.343376	0	65.794373	6.37115	5.513495	178.88228	0	9.3141327	123.56	0.79634064	318.91342	389.75031	1.5039999	10.840643	-170.47392	-1167.5245	-145.41748	-8.0098801	8.0098801	-1.16019	-23.209097	45.065304	-175.30811	-75.116219	0.009300728	-45.051846	-2.1838405	8.5232077	16.053894	0.49314398	100.19189	3.6065497	-172.14462	-1118.1997	37.003571	-8.7935696	8.7935696	-1.6950099	3.7495971	3526.479	3.3707612	13.835473	-157.02588	-1148.0397	-117.60113	-9.0332298	9.0332298	-0.89152998	495.99478	252.95399	243.04079	353.6926	142.30217	768.47424	737.62878	9.9132004	30.845425	0.50999326	0.49000674	0.71309745	0.28690258	1.5493594	1.4871705	304.82736	1.1370963	0.050124377	2.9324124	2.0081201	0.65652239	272.95312
0	O=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1ccccc1OC(=O)C	202.2	13	0.46153846	0.85714287	7	3.4579573	9.3465958	2034	43	12	48	75.791328	1.578986	20	9	0.18000001	12	50	4	9	0.18000001	34	0	15.521851	12.48061	8.7210331	6.1689377	1	380.39999	28	0	21	0	0	0	2	5	0	0	30	20.095648	14.26722	13.452397	8.3626089	0	0.38983503	5.9068904	142	1.6803148	2.5419939	-2.5419939	0.12627891	0.12860532	53.248085	79.948944	0	17.238026	0	29.416998	17.440542	33.211121	98.03923	0	0	13.566921	29.637598	2.7775381	0.75211376	0.47321916	0.12277433	0.24788624	0.52678084	0.12511192	281.68539	177.23241	45.982056	92.8396	197.2926	46.85754	2.543	-2.5409999	2.543	-2.5409999	0.12622887	0.1286895	0.75211376	0.47321916	0.12277433	0.24788624	0.52678084	0.12511192	281.68539	177.23241	45.982056	92.8396	197.2926	46.85754	0.12622887	0.1286895	22.68	10.857822	6.25	16.558916	7.82793	4.4655447	4.6293583	56.505859	29.890141	10.426155	3	0	0	2	16	40.700764	0	0	11.365152	236.47699	67.023125	0	3.3450999	47.021389	20.320885	58.724319	0	6.37115	5.9423227	0	158.78867	3.9819686	116.68393	10.14134	82.58654	10.999887	36.0215	21.53887	0	179.71492	20.320885	66.652031	93.730003	0.75876325	374.52499	501.34213	3.102	4.8312964	-215.90758	-1696.6958	-116.74926	-9.3619699	9.3619699	-0.31316999	74.027534	17.006145	-7.7313366	41.301388	0.13589005	-5.7693396	0.052571621	4.9428625	1.077027	10.588681	49.032722	4.4130239	-216.47198	-1677.9824	-123.17576	-9.53269	9.53269	-0.45717999	0.92347986	5330.1318	3.7432492	4.5720897	-198.98482	-1667.2	-136.82957	-9.1848898	9.1848898	-0.46131	602.65277	353.0835	249.56929	478.56573	124.08707	897.89136	634.15558	103.51423	263.73581	0.58588213	0.41411784	0.79409856	0.20590141	1.4898983	1.0522735	402.55951	1.0658261	0.16543543	3.074888	2.3830597	1.2506725	356.90625
0	O=C1c2ccccc2C(=O)C1=C1NC2C=CC=CC2(C)C=C1	202.5	10	0.5	1	5	3.0933461	8.6344442	977	41	6	37	51.435791	1.3901565	15	1	0.025	6	40	6	2	0.050000001	28	0	12.16735	10.850853	7.3456411	6.3987174	0	289.33398	22	0	19	0	0	0	1	2	0	0	25	15.319627	12.612519	10.599972	8.6287746	0	0.47938794	5.643856	126	1.506114	1.5111805	-1.5111805	0.1316967	0.18955381	27.058748	49.127785	8.6190128	16.917038	0	0	0	12.254904	129.04181	0	0	0	27.270733	0	0.89910567	0.62365395	0.10089433	0.10089433	0.37634605	0	243.0193	168.56744	27.270733	27.270733	101.72259	0	1.508	-1.51	1.508	-1.51	0.13196287	0.18940397	0.89910567	0.62365395	0.10089433	0.10089433	0.37634605	0	243.0193	168.56744	27.270733	27.270733	101.72259	0	0.13196287	0.18940397	15.5232	5.8171744	2.5123968	10.814939	3.9766397	1.6939356	1.954869	46.145893	18.974106	8.4376478	2	0	0	1	16	27.133842	0	0	5.6825762	200.81857	23.61659	0	2.98	18.01075	11.375222	3.9819686	0	54.095581	5.9423227	0	176.43184	0	33.326015	8.4579697	47.724434	0	18.01075	16.295441	0	176.43184	11.375222	33.326015	46.169998	0.72369868	270.29004	399.79898	3.6589999	2.8204832	-151.08508	-1047.9781	39.028488	-8.8952703	8.8952703	-0.66553003	77.521179	26.11068	-0.5041309	45.749359	0.12597558	-5.4832091	-0.46211722	5.553833	0.38082305	0.44345051	46.25349	2.000756	-151.31908	-1038.2764	38.091789	-9.0809298	9.0809298	-0.72043997	0.27297747	3902.6785	3.6726677	2.1749566	-140.04167	-1028.9537	24.74683	-8.78971	8.78971	-0.81774998	506.84607	294.87186	211.97421	458.99316	47.852917	444.66675	320.08109	82.897629	124.58568	0.58177793	0.41822207	0.9055869	0.094413109	0.87732112	0.63151532	299.98218	1.0220995	0.042895459	3.7462332	1.5436636	0.77589059	283.07812
0	O=C1C=C2CC(OC(=O)C)CCC2(C)C2CCC3(C)C(CCC3OCc3ccccc3)C12	202.5	17	0.47058824	0.8888889	9	3.726949	9.6855097	2960	61	6	68	85.224236	1.2532976	36	8	0.11111111	6	72	3	8	0.11111111	63	0	19.640701	18.007708	12.387308	11.014856	1	436.59198	32	0	28	0	0	0	0	4	0	0	36	22.509861	19.095648	15.309334	12.429889	0	0.36708876	6.1699252	182	1.2754852	2.0388529	-2.0388529	0.12718172	0.18217771	129.64772	67.415009	0	8.458519	0	14.708499	0	75.372635	100.97842	0	0	0	27.133842	5.0075121	0.8907221	0.48631126	0.074970126	0.1092779	0.51368874	0.034307767	381.87228	208.4924	32.141354	46.849854	220.22974	14.708499	2.0420001	-2.0380001	2.0420001	-2.0380001	0.12683643	0.18204121	0.8907221	0.48631126	0.074970126	0.1092779	0.51368874	0.034307767	381.87228	208.4924	32.141354	46.849854	220.22974	14.708499	0.12683643	0.18204121	23.728395	9.2231407	4.2899408	20.193373	7.806262	3.6169236	4.9260864	76.492546	45.103451	12.504854	3	0	0	0	26	29.637598	0	0	0	343.754	25.670774	0	5.9116998	0	13.433075	82.661507	0	16.417963	3.185575	0	105.85911	132.07884	120.9043	12.2871	69.724205	0	13.232388	19.308449	0	258.8642	13.433075	99.978043	52.599998	0.69465017	428.72214	628.50623	5.0879998	2.4611382	-232.55476	-2179.0242	-142.63184	-9.54282	9.54282	-0.1257	280.22601	142.02902	-3.0917976	88.226143	0.10863383	-2.1459997	-0.10865859	31.6078	0.17352743	18.616335	91.267288	1.8459088	-233.17554	-2142.6309	-89.824081	-9.4151096	9.4151096	-0.32675999	0.58708864	8874.1152	4.5084229	2.1540201	-218.88379	-2150.4285	-138.12781	-9.6413803	9.6413803	-0.22073001	712.51398	486.35193	226.16202	638.01776	74.496193	993.13062	460.91821	260.18991	532.2124	0.68258584	0.31741416	0.895446	0.10455401	1.3938403	0.6468901	468.52859	0.97722822	0.16743584	3.6908364	2.4012089	1.5102506	446.76562
0	[nH0]1c2c([nH0]c3ccccc13)c1ccccc21	202.5	8	0.375	0.60000002	5	2.7559812	7.6987996	406	25	16	24	30.736132	1.2806721	8	0	0	17	27	0	0	0	10	0	8.5132294	7.6188021	5.2991276	4.4047008	0	204.23199	16	0	14	0	0	0	2	0	0	0	19	10.53517	9.1209555	7.932653	6.2996597	0	0.60591632	5.2479277	94	1.5163946	0.89958173	-0.89958173	0.1091849	0.2701152	4.4170794	60.921291	0	0	0	0	0	24.509808	73.529427	0	0	11.365152	0	0	0.93496066	0.62608826	0.065039329	0.065039329	0.37391177	0	163.37761	109.40438	11.365152	11.365152	65.338371	0	0.89999998	-0.89999998	0.89999998	-0.89999998	0.10888889	0.27000001	0.93496066	0.62608826	0.065039329	0.065039329	0.37391177	0	163.37761	109.40438	11.365152	11.365152	65.338371	0	0.10888889	0.27000001	9.9722996	3.75	1.4444444	6.3206091	2.2958968	0.861458	0.90696663	32.174343	11.385656	6.2704091	2	0	0	0	10	11.365152	0	0	0	130.88504	26.798204	0	3.2772	0	33.57106	0	0	0	0	0	157.31839	0	0	6.3968	0	33.57106	0	0	16.172918	141.14548	0	0	25.780001	0.71959847	174.74275	283.81384	3.1535299	1.1293104	-100.26016	-574.091	160.68767	-8.9730597	8.9730597	-0.92302001	94.239326	48.639496	2.5441148	42.936325	0.005494599	-1.3777462	-5.5246453	8.1626301	0.14910994	0.020027572	40.392212	1.232226	-100.32561	-573.83307	125.49265	-8.8431902	8.8431902	-0.97579002	0.020121191	1829.2194	2.992754	0.77474189	-91.17588	-557.84857	140.25465	-9.1173296	9.1173296	-0.94954002	409.37491	220.1891	189.18581	379.22775	30.147142	198.17018	170.26723	31.003294	27.902966	0.53786665	0.46213338	0.9263581	0.073641889	0.48407996	0.41592005	209.96397	0.97405529	0.0000256	3.2950711	1.4202468	0.016658815	209.67188
0	O=C1Oc2ccccc2C=2N(C)C(=O)C(=CC1=2)C(=O)OCC	202.5	11	0.45454547	0.83333331	6	3.0675323	8.6486397	960	41	6	35	55.809547	1.5945585	13	5	0.13513513	6	37	5	5	0.13513513	26	0	12.082314	9.5938578	6.7696548	4.3618073	0	299.28198	22	0	16	0	0	0	1	5	0	0	24	15.853006	10.861443	10.540913	5.8400998	0	0.46637034	5.5849624	118	1.8110619	1.9495579	-1.9495579	0.15430531	0.15981929	51.039543	62.175606	2.2085397	0	0	27.65803	14.708499	43.257484	36.764713	0	0	0	43.204517	2.503756	0.68935317	0.44346136	0.16121672	0.31064683	0.55653864	0.14943011	195.44589	125.73047	45.708275	88.074806	157.79022	42.366531	1.95	-1.95	1.95	-1.95	0.15435897	0.16	0.68935317	0.44346136	0.16121672	0.31064683	0.55653864	0.14943011	195.44589	125.73047	45.708275	88.074806	157.79022	42.366531	0.15435897	0.16	16.84375	6.8571429	3.04	11.512874	4.5939269	2.007143	2.4040592	41.938309	22.897692	7.8020639	3	0	0	0	11	40.700764	0	0	0	171.03447	62.532112	0	1.2782	10.999887	23.874025	82.58654	20.926258	3.185575	39.268337	0	90.972672	0	38.569443	7.6483002	82.58654	14.124202	0	14.800153	2.7567475	88.215919	41.675972	66.223206	72.910004	0.79526836	283.52069	376.32831	1.919	5.8700461	-174.98201	-1134.3303	-122.88323	-9.4175797	9.4175797	-1.63439	81.388008	18.128681	-1.2473165	48.54821	0.33576041	-5.9694934	1.6484919	4.0848007	0.38129082	8.642065	49.795525	4.8799877	-175.46544	-1127.1522	-135.78593	-9.3703299	9.3703299	-1.6435601	0.48300466	3841.4709	3.5826838	5.1775331	-161.57205	-1112.0077	-142.42528	-9.3275404	9.3275404	-1.6900899	507.19974	314.32507	192.87466	377.08401	130.11571	612.9339	376.10559	121.45042	236.82831	0.61972642	0.38027358	0.74346256	0.25653744	1.2084665	0.74153346	295.94113	1.0830674	0.027773419	3.7706921	1.7118188	0.62839937	276.32812
0	Brc1ccc(Nc2[nH0]c(N)[nH0][nH0]c2c2ccccc2)cc1	202.5	11	0.45454547	0.83333331	6	3.1812451	8.4974298	942	30	18	33	53.232456	1.6131047	12	4	0.11428571	18	35	0	4	0.11428571	17	0	12.579104	8.1961527	7.0971336	4.2320509	0	342.19998	21	1	15	0	0	0	5	0	0	0	23	14.656489	9.828063	10.220346	6.1161566	0	0.48250595	5.523562	108	1.5866593	1.4886936	-1.4886936	0.14823779	0.18082245	11.160298	38.388474	43.747154	0	15.681574	0	0	49.019615	104.89937	18.842079	0	5.8194671	6.6511192	0	0.90431243	0.62959176	0.042386808	0.095687576	0.37040827	0.053300772	266.05698	185.23164	12.470587	28.152161	108.9775	15.681574	1.488	-1.487	1.488	-1.487	0.14852151	0.18090114	0.90431243	0.62959176	0.042386808	0.095687576	0.37040827	0.053300772	266.05698	185.23164	12.470587	28.152161	108.9775	15.681574	0.14852151	0.18090114	15.879017	7.5130072	4.260355	12.256353	5.7181354	3.2076821	3.3373089	42.951515	17.048485	8.5034332	3	0	0	2	12	24.524654	0	0	23.425066	190.36205	40.27124	0	3.7002001	32.897186	68.122292	0	0	0	0	0	167.78609	0	52.937855	8.7824097	0	50.111546	0	0	33.99194	191.68585	0	45.954094	76.720001	0.87580788	294.20914	390.72498	4.0815301	1.04989	-150.52888	-961.74506	138.07401	-8.6002598	8.6002598	-0.59652001	77.576309	14.904903	-1.3007965	43.198227	0.062933952	-2.2938914	-1.5070862	5.9916439	0.51805311	14.925689	44.499023	2.3185515	-150.43976	-958.86237	105.89977	-8.8494997	8.8494997	-0.78947997	0.27280295	5972.7769	4.1778049	1.5012292	-135.49437	-936.85175	127.49162	-8.5000095	8.5000095	-0.69774997	543.85559	256.22086	287.63474	510.36801	33.487595	381.25665	427.71286	31.413885	46.456226	0.47111928	0.52888072	0.9384256	0.061574418	0.70102549	0.78644562	315.29901	1.2034729	0.068761989	3.0565948	2.2825961	0.80151582	284.34375
0	FC(F)(F)c1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC	202.5	9	0.44444445	0.80000001	5	2.9707701	8.8088961	1076	38	6	38	70.70475	1.8606514	15	7	0.17948718	6	39	3	7	0.17948718	30	0	12.452497	9.0938578	6.8684769	4.3618073	0	328.28998	23	0	15	0	3	0	2	3	0	0	24	17.198307	10.076985	10.752237	5.5562954	0	0.43892586	5.5849624	118	2.2655478	2.2564857	-2.2564857	0.18513142	0.14490904	32.291866	52.372036	0	17.238026	0	14.708499	26.486044	51.958797	36.764713	0	35.725906	13.566921	13.566921	2.7775381	0.76095414	0.51893437	0.1005569	0.23904584	0.48106563	0.13848895	226.35135	154.36079	29.911381	71.105927	143.09647	41.194542	2.257	-2.257	2.257	-2.257	0.1852016	0.14488259	0.76095414	0.51893437	0.1005569	0.23904584	0.48106563	0.13848895	226.35135	154.36079	29.911381	71.105927	143.09647	41.194542	0.1852016	0.14488259	19.326389	7.9200001	4.5454545	14.982009	6.0634255	3.4470541	3.9496651	42.678894	25.159105	7.7905459	2	0	0	2	15	27.133842	0	0	11.365152	202.20593	41.352348	0	3.3034	36.0215	12.57542	34.862103	20.926258	6.37115	5.9423227	7.7595162	70.572739	3.9819686	135.39459	7.5413399	58.724319	44.880341	43.781017	16.295441	0	70.572739	33.501678	66.652031	67.43	0.85502255	297.45728	383.95477	2.65676	3.2439711	-215.01405	-1414.6252	-233.64404	-9.41994	9.41994	-0.50694001	43.435257	8.083972	-5.8528113	29.013695	0.018932046	-4.7508893	0.43694392	3.8039837	0.76098949	2.0777318	34.866505	3.4505596	-214.63641	-1396.0138	-223.66888	-9.6872902	9.6872902	-0.82460999	0.57123601	3335.0796	3.1873097	3.0422282	-196.70067	-1375.35	-244.8867	-9.2310896	9.2310896	-0.74115002	505.66711	278.99399	226.67311	425.76532	79.901794	629.68945	511.60123	52.320881	118.08823	0.55173451	0.44826549	0.84198737	0.15801263	1.2452648	1.0117352	313.83685	1.1737087	0.31002626	2.4657831	2.159338	1.3729481	279.70312
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[nH0]1cc2CCCCc2cc1c1ccccc1	202.5	9	0.55555558	1.25	4	2.78374	8.7129965	844	48	18	50	87.244011	1.7448802	18	5	0.096153848	18	52	3	5	0.096153848	31	0	16.710136	12.02458	9.6101942	7.1385164	0	438.396	32	0	21	0	0	0	4	7	0	0	34	23.250347	13.811191	15.273765	9.3240643	0	0.35236704	6.0874629	162	0.00000000841	2.6926723	-2.6926723	0.11649743	0.12975848	53.077541	81.681938	0	0	18.782692	6.6995511	13.399102	51.477238	61.274521	0	0	0	107.47572	7.7675405	0.61625785	0.56766599	0.2869347	0.38374215	0.43233398	0.096807458	247.51123	227.99501	115.24326	154.1246	173.64082	38.881344	2.691	-2.6919999	2.691	-2.6919999	0.11668525	0.12964338	0.61625785	0.56766599	0.2869347	0.38374215	0.43233398	0.096807458	247.51123	227.99501	115.24326	154.1246	173.64082	38.881344	0.11668525	0.12964338	26.602076	12.63015	7.25	18.846312	8.8404961	5.031538	5.2065859	58.976273	24.765726	11.190742	2	0	0	1	19	5.6825762	0	0	0	228.71117	137.04987	13.566921	4.7441401	25.385227	38.042377	0	152.80502	6.37115	37.736813	0	164.30215	37.736813	13.513671	11.4385	21.256849	42.170757	152.80502	11.614578	14.212565	233.83345	0	0	170.58	0.83078766	401.63583	527.68713	5.2160001	2.7782767	-260.03836	-1959.7372	44.226711	-8.9810104	8.9810104	-2.5402901	81.799034	12.465401	-16.113264	53.735271	0.11489383	-8.536478	2.0075212	6.9462619	1.8817215	6.5296865	69.848534	2.8796144	-260.66583	-1936.6628	70.828522	-9.0644503	9.0644503	-2.6141901	0.2824268	10521	4.8988624	2.8528259	-236.81226	-1921.2527	-1.62594	-9.1290598	9.1290598	-2.5685	677.89825	322.20364	350.85416	421.48505	256.41318	867.04999	944.49939	28.650534	77.44944	0.47529793	0.51756167	0.62175268	0.37824729	1.2790267	1.3932761	435.65897	1.1394308	0.10020767	4.4162331	1.7379878	1.3979847	384.75
0	OCC(O)C[nH0]1c[nH0]c2c1[nH0]c[nH0]c2N	202.5	8	0.5	1	4	2.7819438	7.507503	363	21	9	26	46.548046	1.7903094	11	6	0.22222222	10	27	0	6	0.22222222	17	0	7.9068961	4.6462646	4.423049	1.3164966	0	209.209	15	0	8	0	0	0	5	2	0	0	16	10.836499	5.1378284	7.2195454	1.4831632	0	0.59002918	5	76	1.9374324	2.0464637	-2.0464637	0.10259308	0.19174795	0	75.612404	64.895836	11.190562	20.648346	0	0	0	0	0	0	17.047728	6.6511192	15.535081	0.71697718	0.18543212	0.18543212	0.28302282	0.81456786	0.0975907	151.69881	39.233929	39.233929	59.882275	172.34715	20.648346	2.0450001	-2.046	2.0450001	-2.046	0.10268949	0.19159335	0.71697718	0.18543212	0.18543212	0.28302282	0.81456786	0.0975907	151.69881	39.233929	39.233929	59.882275	172.34715	20.648346	0.10268949	0.19159335	11.484375	4.8884296	2.3971462	8.5719929	3.5651102	1.7151791	2.0373399	28.518723	17.305277	5.2387481	5	0	0	3	5	17.047728	0	0	17.742489	100.39754	29.080677	27.133842	-0.97189999	83.667641	52.25568	6.4686494	20.926258	0	0	0	37.430504	0	20.767498	5.3032999	0	103.02613	0	6.4686494	6.187367	84.907822	20.926258	0	110.08	0.82492399	211.58109	253.61002	-1.63094	2.9493949	-123.60783	-686.80762	-12.57299	-8.9387197	8.9387197	-0.32800999	31.533087	7.9210734	-0.057409976	21.54958	0.006743175	-2.9872561	0.21111833	1.7644763	3.3450685	0.080097154	21.606989	1.696921	-123.97477	-683.30066	-36.664249	-9.2355499	9.2355499	-0.53513998	0.46098873	1545.2632	2.7177596	2.4158864	-109.0956	-669.43011	-37.132229	-9.0573997	9.0573997	-0.72091001	383.6442	297.31085	86.333328	273.38647	110.25771	608.00073	176.63799	210.97754	431.36273	0.77496511	0.22503489	0.71260428	0.28739575	1.5848037	0.46042138	213.08055	1.1321982	0.14596742	2.4762037	1.433133	0.94605052	184.78125
0	[nH0]1cc([nH0]c2ccccc12)c1cccc(c1)c1[nH0]c2ccccc2[nH0]c1	202.5	14	0.5	1	7	3.5324552	9.0869913	1745	43	26	40	53.46666	1.3366665	14	2	0.045454547	28	44	0	2	0.045454547	16	0	13.871758	12.082904	8.4114561	6.5534182	0	334.38199	26	0	22	0	0	0	4	0	0	0	30	17.346724	14.518297	12.865306	9.4158163	0	0.43230852	5.9068904	144	1.1778954	1.5740628	-1.5740628	0.057089761	0.15966214	4.4170794	133.40454	0	0	0	0	0	61.274521	85.784325	0	0	11.365152	11.365152	0	0.92610693	0.551961	0.07389307	0.07389307	0.448039	0	284.88046	169.78915	22.730305	22.730305	137.82162	0	1.573	-1.574	1.573	-1.574	0.057215512	0.15946633	0.92610693	0.551961	0.07389307	0.07389307	0.448039	0	284.88046	169.78915	22.730305	22.730305	137.82162	0	0.057215512	0.15946633	18.055555	8.1632652	3.9381688	11.492822	5.0926332	2.421576	2.2511048	52.455101	20.584898	10.245231	4	0	0	0	16	22.730305	0	0	0	234.71803	40.197308	0	4.9070001	0	67.14212	0	0	0	0	0	266.60812	0	0	10.3506	0	67.14212	0	0	20.461193	246.14693	0	0	51.560001	0.71671224	307.61078	466.54987	4.5380602	1.1264018	-166.26059	-1175.0131	168.75262	-9.0211802	9.0211802	-1.03941	95.326111	7.210649	4.635736	78.778191	0.001531323	-3.6012514	1.2987763	7.9763875	1.5462724	0.060575854	74.142456	1.1253449	-166.35135	-1172.7653	139.80347	-8.8956499	8.8956499	-1.06778	0.026199961	7805.2788	4.8313975	0.8652364	-150.41512	-1147.9838	141.53062	-9.1010704	9.1010704	-1.17308	592.38666	339.82584	252.56082	554.03058	38.356083	534.54608	397.53073	87.26503	137.01534	0.57365549	0.42634454	0.93525159	0.064748384	0.90236002	0.67106628	341.91599	0.9944908	0.0000688	4.9755707	1.7053299	0.041272458	336.23438
0	[S+2]1([O-])([O-])OC(=Cc2ccc([N+](=O)[O-])cc2[S+2]([O-])([O-])[O-])c2ccc([N+](=O)[O-])cc12.[nH0+]1(C)ccccc1	202.5	13	0.76923078	3.3333333	3	3.4378507	9.3952761	2035	53	18	50	97.17672	1.9435344	15	5	0.096153848	18	52	3	6	0.11538462	31	0	19.301817	11.428204	12.206742	5.6367512	0	521.48297	35	0	20	0	0	0	3	10	0	2	37	25.965891	13.526733	16.29155	8.0824833	0	0.32906306	6.2094536	184	0.0000000195	3.6051524	-3.6051524	0.086391754	0.12774986	57.478134	67.923164	67.792053	33.491833	0	17.583704	4.1846013	36.764713	12.254904	11.512783	0	32.016521	72.80719	48.024784	0.62190598	0.46202904	0.33095956	0.37809399	0.53797096	0.04713444	287.21759	213.38091	152.8485	174.61681	248.45349	21.768305	3.6070001	-3.605	3.6070001	-3.605	0.086221233	0.12787795	0.62190598	0.46202904	0.33095956	0.37809399	0.53797096	0.04713444	287.21759	213.38091	152.8485	174.61681	248.45349	21.768305	0.086221233	0.12787795	29.554419	12.24	7.7558475	23.957911	9.857584	6.2167492	6.747632	62.321896	36.716106	12.133345	2	3	1	0	19	80.041306	48.024784	0	0	253.42577	117.69038	0	2.4944	1.8990928	134.60045	25.225262	101.87002	6.37115	3.1014678	0	198.4608	17.643185	38.410683	11.81968	145.04495	0	104.97148	6.37115	10.756924	193.21738	17.643185	49.577038	190.10001	0.92774916	461.83438	562.09485	4.0229998	54.46463	-302.20514	-2250.2351	-39.314629	-8.6918097	8.6918097	-3.9316101	71.446739	25.379011	-21.48188	42.475441	0.025644528	-125.40009	2.0232089	6.8044	11.016287	-5.2609649	63.957321	56.340176	-305.41843	-2213.895	282.83936	-8.63416	8.63416	-4.2318501	13.500109	16606.291	5.6430807	52.943092	-276.9039	-2197.4001	-76.539963	-8.4870901	8.4870901	-4.0610299	754.40112	411.94531	342.45578	447.87192	306.52921	1485.8867	1234.5531	69.48954	251.33366	0.54605609	0.45394391	0.59367877	0.40632123	1.9696243	1.6364678	467.42017	1.2769709	0.044654872	5.6719127	1.6723254	1.1985716	408.375
0	O=C(OC)C1NC(C)(C)C=2=Nc3ccccc3C=2C1	203	9	0.44444445	0.80000001	5	2.8427949	8.2286444	631	33	0	36	54.027073	1.500752	17	5	0.13157895	0	38	5	5	0.13157895	33	0	11.357569	9.5938578	6.4302125	4.6278272	1	257.31299	19	0	15	0	0	0	2	2	0	0	21	13.620955	10.499636	9.0260048	5.7550015	0	0.51875818	5.3923173	106	1.8136803	1.4740955	-1.4740955	0.18953414	0.21527845	61.329285	43.968601	15.318564	0	0	14.708499	0	60.66011	36.764713	0	0	0	19.386389	2.503756	0.85627294	0.4685635	0.085965089	0.14372705	0.5314365	0.057761956	218.04128	119.31496	21.890144	36.598644	135.32495	14.708499	1.431	-1.427	1.431	-1.427	0.19496855	0.22214437	0.85627294	0.45202917	0.085965089	0.14372705	0.54797083	0.057761956	218.04128	115.10467	21.890144	36.598644	139.53525	14.708499	0.19496855	0.22214437	13.959184	5.0800781	2.3801653	10.784314	3.8638792	1.7883482	2.1931202	41.539482	23.438519	7.2161021	3	0	0	1	13	19.249496	0	0	0	191.33398	23.911806	5.6825762	1.70909	18.01075	10.502212	38.844074	3.9819686	0	58.540546	0	70.572739	18.868406	66.652031	7.3619699	34.862103	16.78553	21.99272	10.353119	0	89.441139	10.502212	102.0359	50.689999	0.72366589	254.63992	355.56879	1.569	3.0715804	-139.07877	-926.94159	6.45258	-9.1057901	8.3854504	-5.22754	124.11506	40.66983	1.0642014	29.676249	4.004797	-4.6140642	-10.743922	51.091068	76.763809	9.4170361	28.612047	3.3410504	-139.44125	-919.38068	-6.5689902	-9.1028204	8.5191803	-5.3610702	0.49593133	2701.0276	3.2399154	2.9318125	-127.91306	-906.93439	-14.20055	-9.26964	8.5087605	-5.3613701	482.06699	350.65482	131.41217	431.89438	50.172619	496.52722	185.81682	219.24265	310.71042	0.72739851	0.27260149	0.89592189	0.10407811	1.0299963	0.3854585	285.06253	0.98853666	0.084788643	2.8608413	2.0799706	0.83303374	260.29688
0	O=[N+]([O-])c1cccc([N+](=O)[O-])c1COC(=O)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]	203	12	0.5	1	6	3.542196	9.5281887	2645	48	12	40	75.000732	1.8750184	10	10	0.24390244	12	41	5	10	0.24390244	24	0	14.657901	8.378315	7.7398839	4.1951408	0	422.26199	30	0	15	0	0	0	4	11	0	0	31	22.421921	9.6983061	14.128805	5.7828231	0	0.36176345	5.9541965	148	1.9382507	2.9678814	-2.9678814	0.13718598	0.096693836	49.019615	88.668579	4.4170794	0	0	26.798204	20.958479	24.509808	0	0	0	13.566921	140.7317	0	0.45193508	0.48500893	0.41852731	0.54806495	0.51499104	0.12953761	166.61508	178.80843	154.29863	202.05531	189.86195	47.756683	2.9690001	-2.9660001	2.9690001	-2.9660001	0.13708319	0.09676332	0.45193508	0.48500893	0.41852731	0.54806495	0.51499104	0.12953761	166.61508	178.80843	154.29863	202.05531	189.86195	47.756683	0.13708319	0.09676332	26.253902	12.296376	7.2592592	18.520514	8.5614748	5.0075688	5.2854304	46.289928	20.746071	9.0706387	1	0	0	0	14	13.566921	0	0	0	159.49713	188.48839	0	3.7056	0	38.145782	21.999775	203.74004	6.37115	0	0	105.85911	0	76.741722	9.4885597	74.20446	0	203.74004	6.37115	11.02699	147.71162	9.8033171	0	218.81	0.9701795	368.67038	435.24109	3.779	5.6181235	-277.37329	-1965.3528	-39.424011	-11.21997	11.21997	-1.86229	80.823456	13.267665	-19.16449	36.112003	0.21478823	-11.054084	2.8172941	5.5489178	3.0801198	22.862789	55.276493	5.9497299	-278.1611	-1935.3481	13.51244	-11.194	11.194	-1.79151	1.3175541	6992.0806	4.0692301	5.6761417	-251.41106	-1912.704	-81.417618	-11.31369	11.31369	-1.8220299	603.41675	261.6011	341.81564	279.73932	323.67743	776.69366	1013.8253	80.214569	237.13161	0.43353304	0.56646699	0.46359223	0.53640777	1.2871596	1.6801411	370.99335	1.3363382	0.15393953	3.6907711	1.6913059	1.4480788	315.98438
0	O=[N+]([O-])c1ccc(NN=C2Cc3ccccc32)c([N+](=O)[O-])c1	203	12	0.5	1	6	3.3723481	8.6076775	1138	32	12	32	57.477749	1.7961797	10	4	0.11764706	12	34	3	5	0.14705883	19	0	11.223192	7.7485585	6.3972149	4.522491	0	298.258	22	0	14	0	0	0	4	4	0	0	24	15.68987	9.1209555	10.558551	6.2659864	0	0.46637034	5.5849624	116	1.4928179	1.7025347	-1.7025347	0.17432654	0.151731	31.695528	56.868225	6.6995511	8.6190128	0	13.399102	0	14.463444	49.019615	0	13.296394	0	67.862099	0	0.68975157	0.55222934	0.25909182	0.31024846	0.44777066	0.051156651	180.66177	144.64156	67.862099	81.2612	117.28142	13.399102	1.7029999	-1.701	1.7029999	-1.701	0.17439812	0.15167548	0.68975157	0.55222934	0.25909182	0.31024846	0.44777066	0.051156651	180.66177	144.64156	67.862099	81.2612	117.28142	13.399102	0.17439812	0.15167548	16.84375	7.2664361	3.7530863	11.512874	4.8681321	2.4779541	2.547554	38.915932	14.10407	7.5681801	1	0	0	1	12	9.4210396	0	0	9.4210396	138.9411	94.660301	0	2.8752699	0	34.816208	0	101.87002	6.37115	35.531414	0	123.50229	0	8.2702427	8.0056496	14.171232	16.663008	101.87002	6.37115	26.158472	142.3707	2.7567475	0	116.03	0.84843951	261.92297	351.53714	3.5420001	8.203558	-174.73326	-1054.9319	143.65874	-9.3192997	9.3192997	-1.66056	83.060173	34.938602	-9.1564903	40.983589	0.003269831	-8.8894758	-1.9540378	5.5614429	2.427474	3.5273046	50.140079	7.7310534	-175.09821	-1050.0093	143.19302	-9.5359402	9.5359402	-1.66601	1.0558697	5135.9399	4.1496735	7.7570305	-157.29909	-1026.8903	106.85617	-9.3510904	9.3510904	-1.70513	505.59055	256.3075	249.28305	345.99832	159.59222	436.49167	424.03049	7.0244441	12.461195	0.50694674	0.49305323	0.68434495	0.31565508	0.86333036	0.83868355	285.93469	1.1439837	0.00344618	3.9417815	1.675934	0.23139903	260.71875
0	O=C(N)C(=O)NC(c1ccccc1)C1(OCCO1)c1ccccc1	203	9	0.44444445	0.80000001	5	2.9732122	8.9383888	1201	38	12	42	66.360031	1.5800008	18	7	0.15909091	12	44	2	7	0.15909091	30	0	12.97541	10.265066	7.6199145	5.3987174	1	326.35199	24	0	18	0	0	0	2	4	0	0	26	16.993353	11.872033	11.632665	7.3770099	0	0.43739632	5.7004399	124	1.8447762	2.5123987	-2.5123987	0.1232285	0.1440547	2.2085397	93.883377	3.1459606	25.857038	1.1085443	0	25.899061	2.2085397	122.54904	0	0	0	27.133842	11.795523	0.79119956	0.51834202	0.12327632	0.20880042	0.48165801	0.08552409	249.85249	163.68695	38.929363	65.936974	152.10252	27.007607	2.5139999	-2.5109999	2.5139999	-2.5109999	0.12330946	0.14416566	0.79119956	0.51834202	0.12327632	0.20880042	0.48165801	0.08552409	249.85249	163.68695	38.929363	65.936974	152.10252	27.007607	0.12330946	0.14416566	18.781065	8.5895061	4.2332363	14.031412	6.329597	3.0886741	3.7005491	49.090275	25.425726	8.9763479	4	0	0	2	16	32.141354	0	0	23.425066	214.42706	25.899061	0	1.636	50.90794	10.517568	69.724205	41.852516	6.37115	0	0	176.43184	3.9819686	0	8.6772099	69.724205	0	18.01075	10.353119	32.897186	176.43184	52.370083	0	90.650002	0.75691324	315.78946	431.16171	2.1700001	1.4534926	-184.18036	-1371.5444	-94.339973	-9.4231796	9.4231796	0.25483	65.199799	6.1094537	4.3047371	43.908054	0.019279281	-4.536664	0.54711056	6.80304	0.64816529	7.8128653	39.603317	1.1130486	-184.62822	-1353.684	-81.187637	-9.3749504	9.3749504	0.02709	0.24417955	3554.8218	3.3003938	1.4897865	-169.47368	-1341.9977	-90.390457	-9.4877596	9.4877596	0.080789998	551.18152	357.97955	193.20195	464.72446	86.457047	899.96057	485.1301	164.7776	414.83051	0.64947671	0.35052329	0.84314233	0.15685767	1.6327845	0.88016397	349.84589	1.0496269	0.60057747	2.3980184	2.0954838	1.8583907	310.92188
0	Clc1ccc(cc1)C1Sc2[nH0][nH0]c([nH0]2N1)c1ccccc1OC	203	12	0.5	1	6	3.3307304	8.7416487	1203	36	17	36	66.011581	1.8336551	13	4	0.1025641	17	39	0	4	0.1025641	22	0	13.80468	9.1961527	8.2929001	4.1873927	0	344.82599	23	0	16	1	0	0	4	1	0	1	26	15.811191	10.698306	11.258351	5.9494896	0	0.46357921	5.7004399	126	1.3952799	1.5899007	-1.5899007	0.13099018	0.218382	29.517405	61.851692	13.741035	11.190562	13.166624	0	0	51.228157	98.362183	18.842079	0	3.8753545	0	2.503756	0.93576372	0.57451093	0.020964688	0.064236261	0.42548907	0.043271575	284.73309	174.81152	6.3791108	19.545734	129.46732	13.166624	1.59	-1.591	1.59	-1.591	0.13081761	0.21810183	0.93576372	0.57451093	0.020964688	0.064236261	0.42548907	0.043271575	284.73309	174.81152	6.3791108	19.545734	129.46732	13.166624	0.13081761	0.21810183	16.467455	7.0869246	3.2544379	13.609815	5.8031993	2.6463029	3.4339333	47.11031	21.467691	9.2737045	2	0	0	1	15	18.842079	0	0	9.4210396	229.08139	35.319462	0	3.8489001	10.999887	52.990814	0	0	3.185575	36.076946	0	150.15958	2.3471277	76.61161	9.1872702	0	46.102474	0.69307917	10.776131	26.90233	141.14548	0	106.75205	51.970001	0.83243388	304.27884	414.23831	4.1560001	5.9421124	-170.81342	-1149.0231	139.82626	-8.5116701	8.5116701	-0.86874002	69.054779	14.026084	3.21807	40.348682	0.032305337	-3.5299423	-0.55609328	5.8538604	0.42781755	9.3499432	37.130611	5.2095733	-171.75989	-1146.1134	78.970512	-9.0285397	9.0285397	-0.90588999	0.65991944	5619.0732	4.0367546	6.6328597	-153.39697	-1118.004	113.1691	-8.9307604	8.9307604	-1.04537	567.91461	280.07239	287.84222	548.57495	19.339628	445.31509	457.95697	7.7698274	12.641868	0.49315932	0.50684065	0.96594626	0.034053762	0.78412336	0.80638349	337.409	1.1383919	0.16874209	3.5298498	1.6403062	1.4499998	302.90625
0	[S+2]([O-])([O-])(N(C)c1ccc2cc(OC)[nH]c2c1)c1ccc(C)cc1	203	13	0.46153846	0.85714287	7	3.3485048	8.7410545	1209	38	15	41	68.35923	1.6672982	18	7	0.1627907	16	43	0	7	0.1627907	27	0	14.015506	10.618802	8.580039	4.6367512	0	330.40799	23	0	17	0	0	0	2	3	0	1	25	16.61252	12.120955	10.913052	6.4931664	0	0.45137304	5.643856	124	1.6038845	1.6505871	-1.6505871	0.17117348	0.20329292	94.11348	46.919247	12.949531	8.6190128	0	4.1846013	0	99.91407	24.509808	0	0	32.016521	0	2.6406472	0.88080478	0.48817796	0.10635375	0.11919519	0.51182204	0.012841443	287.02515	159.08105	34.657169	38.84177	166.78587	4.1846013	1.653	-1.651	1.653	-1.651	0.17120387	0.20351303	0.88080478	0.48817796	0.10635375	0.11919519	0.51182204	0.012841443	287.02515	159.08105	34.657169	38.84177	166.78587	4.1846013	0.17120387	0.20351303	17.811199	7.0869246	3.6651394	14.477438	5.7026505	2.9267547	3.589555	49.428272	30.709726	9.1463013	2	0	0	1	14	32.016521	0	0	5.6825762	234.03598	38.957996	0	3.31002	12.518449	48.171688	23.426271	0	3.185575	69.831787	0	145.86258	0	40.897362	9.16185	48.171688	10.999887	19.854824	8.0001755	7.4738488	141.14548	0	108.24781	62.400002	0.76893586	325.86691	429.69513	3.408	3.452688	-173.08476	-1233.8652	-11.92709	-8.3337498	8.3337498	-0.58557999	50.315624	8.4579878	-6.153368	33.200634	0.072740018	-6.1061125	0.4752157	2.9946563	0.37177834	5.1143913	39.354004	5.0980082	-174.76302	-1220.8557	103.87889	-8.35993	8.35993	-1.64026	1.3886883	4579.3765	3.7228701	3.564182	-159.64647	-1200.4358	-35.4286	-8.2904701	8.2904701	-0.63919002	557.42108	371.05075	186.37033	489.97321	67.447884	613.34686	307.69742	184.68042	305.64948	0.66565609	0.33434388	0.87900013	0.12099988	1.1003295	0.55200177	341.96194	1.0969038	0.10919004	3.609504	1.8903426	1.1927215	301.21875
0	Brc1ccc(NN=C2C(=O)CC(C)(C)CC2=O)cc1	203.5	11	0.45454547	0.83333331	6	3.214304	8.1709433	758	27	6	34	57.06741	1.6784532	15	4	0.11428571	6	35	3	5	0.14285715	26	0	12.451285	8.7236147	6.8230233	4.7355809	0	323.19	19	1	14	0	0	0	2	2	0	0	20	14.043606	9.6293917	8.8718109	5.8232632	0	0.5023343	5.321928	98	1.7977722	1.3147397	-1.3147397	0.14176558	0.22077279	69.008247	17.061544	0	32.235603	0	0	0	49.019615	81.120201	0	13.296394	0	27.133842	0	0.90607077	0.59046227	0.093929209	0.093929209	0.40953773	0	261.74161	170.57005	27.133842	27.133842	118.30539	0	1.317	-1.313	1.317	-1.313	0.14123006	0.22086824	0.90607077	0.59046227	0.093929209	0.093929209	0.40953773	0	261.74161	170.57005	27.133842	27.133842	118.30539	0	0.14123006	0.22086824	15.39	6.1854935	4.2314048	13.230212	5.2699342	3.5799203	3.6695974	41.495895	20.264105	7.7386522	3	0	0	1	11	36.554882	0	0	9.4210396	199.54492	30.316141	0	3.2485001	0	32.020199	47.724434	0	0	16.663008	0	73.627838	37.736813	115.36287	7.8952699	47.724434	16.663008	0	0	23.700081	108.30955	14.131969	112.60612	58.529999	0.88139647	288.87546	366.67947	2.8740001	3.8656223	-147.69269	-904.58295	-9.8315296	-8.9052401	8.9052401	-0.84008998	55.746582	9.0518379	1.3441858	36.304161	0.20363764	-2.4574831	0.51282656	3.1505187	1.269462	6.5236025	34.959972	3.2563064	-147.74995	-897.79248	-6.6866798	-9.0534801	9.0534801	-0.83231002	0.90037245	6239.4858	4.3938522	3.6356711	-136.77965	-888.02002	-15.92667	-8.9789896	8.9789896	-1.00317	520.79431	262.9014	257.89291	462.40631	58.387985	346.24112	338.6134	5.008472	7.6277289	0.50480849	0.49519151	0.88788664	0.11211333	0.66483277	0.65018642	298.81665	1.197	0.050998934	3.7826262	1.3292236	0.85422832	270
0	S=C(NC(C)(C)C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	203.5	8	0.5	1	4	2.9484937	8.6674461	981	34	6	53	69.289078	1.3073411	31	15	0.28301886	6	53	1	15	0.28301886	46	0	16.326658	14.1547	8.2406797	6.9047008	0	321.52899	22	0	19	0	0	0	1	1	0	1	22	17.508072	14.800965	9.6268454	7.7103434	0	0.43949699	5.4594316	116	3.0220344	1.3243104	-1.3243104	0.1641131	0.27127552	115.16542	16.989292	40.003525	0	10.324173	0	0	96.05407	112.48607	0	0	0	0.13689101	7.7675405	0.95430589	0.5425669	0.019814231	0.045694087	0.4574331	0.025879856	380.69836	216.44456	7.9044313	18.228603	182.48241	10.324173	1.33	-1.323	1.33	-1.323	0.1631579	0.27135298	0.95430589	0.5425669	0.019814231	0.045694087	0.4574331	0.025879856	380.69836	216.44456	7.9044313	18.228603	182.48241	10.324173	0.1631579	0.27135298	20.045454	6.4814816	5.5514975	18.507221	5.9603038	5.0903773	5.01403	58.912582	35.689419	9.6830244	2	0	0	2	17	31.384512	0	0	5.6825762	302.91864	17.134132	13.566921	4.8228002	43.395977	0.71334887	0	0	9.5567245	0	0	35.286369	0	350.3696	10.00965	0	25.385227	18.01075	14.800153	0	35.286369	0.71334887	345.12616	64.349998	0.66183823	398.92697	485.81207	5.3639998	5.4865279	-155.32385	-1278.1603	-37.70895	-8.2004004	8.2004004	-0.28658	93.487694	10.042892	-2.2174757	52.323318	0.006810299	8.028492	1.4974335	10.52574	0.125888	19.091503	54.540794	4.8950377	-157.24779	-1264.694	0.50915998	-8.7561598	8.7561598	-0.47192001	0.3528218	4335.9512	3.6722488	6.3267369	-146.22339	-1257.1527	-40.37056	-8.4101105	8.4101105	-0.71041	613.02954	460.49652	152.53299	601.89215	11.137362	612.46039	201.80115	307.96353	410.65924	0.75118166	0.24881834	0.98183227	0.018167743	0.9990716	0.32918668	394.68402	0.90731287	0.13036501	3.2807431	2.418643	1.1845483	354.375
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(OC)cc1)c1ccccc1OC	203.5	13	0.46153846	0.85714287	7	3.4302914	8.8571529	1383	38	17	40	69.390259	1.7347564	16	6	0.13953489	17	43	0	6	0.13953489	26	0	14.079035	10.196153	8.3383255	4.1873927	0	340.40698	24	0	17	0	0	0	4	2	0	1	27	16.518297	11.698306	11.796356	5.9494896	0	0.44886449	5.7548876	130	1.369104	1.8286867	-1.8286867	0.11388576	0.19025248	49.995316	83.106369	13.741035	11.190562	13.166624	0	0	51.228157	68.780235	18.842079	0	3.8753545	0	5.0075121	0.93086487	0.46321085	0.027851807	0.069135129	0.53678918	0.041283324	296.88376	147.73334	8.8828669	22.049492	171.19991	13.166624	1.829	-1.829	1.829	-1.829	0.11372335	0.19026791	0.93086487	0.46321085	0.027851807	0.069135129	0.53678918	0.041283324	296.88376	147.73334	8.8828669	22.049492	171.19991	13.166624	0.11372335	0.19026791	17.415638	7.7091413	3.4855967	13.629498	5.9643822	2.6745234	3.3871474	49.492687	26.243313	9.4379702	2	0	0	1	14	18.842079	0	0	9.4210396	230.63812	46.281738	0	3.1777999	21.999775	52.990814	0	0	3.185575	71.460815	0	146.65897	2.3471277	42.706398	9.3074703	0	57.10236	0.69307917	16.019558	23.401724	141.14548	0	102.98727	61.200001	0.78548282	318.93323	433.37296	3.52	6.8257399	-175.83296	-1225.8459	109.07269	-8.4173403	8.4173403	-0.60143	80.674683	19.101007	2.7772291	44.311596	0.068212532	-3.7533686	-0.3790966	5.9155111	1.0692165	11.657455	41.534367	6.3228951	-177.73961	-1224.5236	46.410252	-8.9476995	8.9476995	-0.4975	0.77692825	5912.083	4.1674562	7.2137246	-159.53128	-1195.5944	82.043877	-8.8552904	8.8552904	-0.85396999	588.43738	361.16422	227.27319	556.00012	32.437298	660.56934	415.68268	133.89102	244.88667	0.61376828	0.38623172	0.94487554	0.055124469	1.1225822	0.7064178	348.69254	1.0993061	0.090565175	4.3178177	1.5652635	1.2994062	309.65625
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1occc1)c1ccccc1C	203.5	11	0.45454547	0.83333331	6	3.2111988	8.8921061	1251	41	11	36	60.00124	1.6667012	12	4	0.1025641	11	39	4	4	0.1025641	24	0	12.631821	9.6961527	7.3469534	4.9820509	0	324.29199	24	0	17	0	0	0	2	5	0	0	27	16.84457	11.1459	11.592224	6.6354284	0	0.44886449	5.7548876	134	1.5170234	2.2135522	-2.2135522	0.12064073	0.20764089	17.061544	55.062138	10.964937	13.363448	21.408051	12.949531	0	57.720928	36.764713	10.885262	0	5.9023595	40.700764	2.503756	0.70743728	0.5414812	0.17213124	0.29256269	0.4585188	0.12043146	201.82297	154.47778	49.106876	83.464462	130.80965	34.357582	2.2149999	-2.2130001	2.2149999	-2.2130001	0.12054176	0.20786263	0.70743728	0.5414812	0.17213124	0.29256269	0.4585188	0.12043146	201.82297	154.47778	49.106876	83.464462	130.80965	34.357582	0.12054176	0.20786263	17.415638	6.9575	2.9198506	12.093112	4.7476764	1.9675336	2.3922577	44.131516	21.804483	8.3743095	4	0	0	0	11	51.586025	0	0	0	159.1935	64.621315	0	1.71512	3.1243138	18.961926	65.411842	0	36.90741	28.907207	0	125.76553	0	36.082764	8.2508497	92.312759	19.399862	7.53511	15.103045	2.7567475	125.76553	18.961926	33.326015	89.18	0.82061177	285.28741	395.1832	1.079	4.4935222	-188.65866	-1275.7009	26.70015	-9.4027395	9.4027395	-0.94625002	79.613701	36.019787	-4.2626128	23.925468	0.13029103	-6.0182004	-0.56328368	4.5606937	0.56323177	15.540746	28.188082	4.1879058	-189.20404	-1259.989	-25.86915	-9.5001802	9.5001802	-0.83117002	0.81757003	4158.2183	3.5808451	4.3698354	-172.86784	-1246.4272	-20.94035	-9.4983702	9.4983702	-0.94047999	524.48987	266.21539	258.27448	406.32788	118.16201	589.66711	571.56146	7.9409184	18.105684	0.50757015	0.49242985	0.7747106	0.2252894	1.1242678	1.0897473	311.08054	1.1287696	0.069594659	3.3952479	1.8264502	0.89569354	287.29688
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCc1ccccc1	203.5	12	0.5	1	6	3.4520166	8.7363873	1332	32	12	36	63.043697	1.7512138	13	7	0.1891892	12	37	3	7	0.1891892	22	0	11.968684	8.5330153	6.7314758	4.7462878	0	315.285	23	0	15	0	0	0	3	5	0	0	24	16.819626	9.957819	10.969234	6.5075679	0	0.43892586	5.5849624	112	1.7826906	2.0102227	-2.0102227	0.13844791	0.17493938	54.763676	56.642601	0	8.6190128	0	26.348633	0	10.909853	61.274521	0	0	0	81.429016	0.13689101	0.64043373	0.51228887	0.27177384	0.35956627	0.48771116	0.087792434	192.20966	153.75027	81.56591	107.91454	146.37392	26.348633	2.0079999	-2.0120001	2.0079999	-2.0120001	0.13844621	0.1749503	0.64043373	0.51228887	0.27177384	0.35956627	0.48771116	0.087792434	192.20966	153.75027	81.56591	107.91454	146.37392	26.348633	0.13844621	0.1749503	19.326389	9.4746094	6.094183	13.451441	6.4759917	4.1083188	3.7874529	42.378307	18.34169	8.120141	1	0	0	1	14	13.566921	0	0	5.6825762	175.0491	94.210732	0	2.4754701	18.01075	19.430016	0	120.30959	30.233366	18.868406	0	141.14548	0	5.513495	8.2229996	38.033447	0	119.88077	6.37115	5.513495	160.01389	23.698362	0	120.74	0.82448709	300.12421	382.40137	3.062	4.9691892	-187.12741	-1150.8195	22.6903	-9.6085501	9.6085501	-2.0769	53.106579	9.1425533	-11.948658	38.278637	0.038231671	-10.942361	2.0554605	4.4843774	1.9887002	-0.89268178	50.227295	4.9589448	-187.56509	-1134.8027	48.654259	-9.5616102	9.5616102	-2.0207	1.0107527	6569.8115	4.5648322	4.8152885	-170.25748	-1122.7332	5.6766	-9.69275	9.69275	-2.1215	547.16681	277.53229	269.63449	345.89911	201.26772	557.28485	542.50464	7.8978014	14.780247	0.50721699	0.49278301	0.63216388	0.36783612	1.0184917	0.9914794	315.2999	1.1427251	0.034123998	4.2571292	1.5429292	0.78640592	275.90625
0	O=[N+]([O-])C=Cc1cccc(c1)C=C[N+](=O)[O-]	203.5	10	0.5	1	5	3.1446953	7.6650391	511	17	6	24	42.81982	1.7841592	8	4	0.16666667	6	24	4	6	0.25	14	0	8.1462221	5.6188021	4.3120785	3.0653841	0	220.18399	16	0	10	0	0	0	2	4	0	0	16	11.966255	6.8115549	7.5753875	4.4494896	0	0.54356444	5	72	2.2061288	1.2891793	-1.2891793	0.18355618	0.20077987	24.509808	33.648384	8.5307722	0	33.491833	0	0	16.671984	36.764713	0	0	0	67.862099	0	0.54237801	0.54767483	0.3064034	0.45762199	0.4523252	0.15121859	120.12566	121.29879	67.862099	101.35393	100.18079	33.491833	1.289	-1.29	1.289	-1.29	0.18386346	0.20077519	0.54237801	0.54767483	0.3064034	0.45762199	0.4523252	0.15121859	120.12566	121.29879	67.862099	101.35393	100.18079	33.491833	0.18386346	0.20077519	14.0625	7.3499999	6.3699999	9.2838907	4.702837	3.9804351	2.7287891	28.342344	11.257656	5.5931344	0	0	0	0	12	0	0	0	0	147.92313	67.862099	0	2.1814001	0	14.171232	0	101.87002	6.37115	0	0	105.00145	35.286369	0	5.8498802	14.171232	0	101.87002	6.37115	0	105.00145	35.286369	0	91.639999	0.83851725	221.47958	262.58731	2.529	4.8210025	-133.49135	-654.92847	56.756229	-10.38382	10.38382	-1.71689	41.145847	9.3564739	-5.7926645	24.951597	0.02740258	-12.941197	0.55209243	2.0414314	0.097796008	4.2168493	30.744263	5.1169724	-133.80252	-649.4342	83.132912	-10.29296	10.29296	-1.66786	1.228334	3370.4436	3.9124668	4.7624922	-121.42611	-636.40063	37.632069	-10.52448	10.52448	-1.8164901	424.19171	185.48351	238.70819	221.69704	202.49466	239.08824	307.93356	53.224697	68.845337	0.4372634	0.56273663	0.52263409	0.47736594	0.56363249	0.72593021	227.88206	1.1224035	0.019461069	3.2370877	1.4640737	0.45158327	196.17188
0	O=C1OC(=O)C=2CC=3CC=CCC=3CC=21	203.8	7	0.42857143	0.75	4	2.5796857	7.5296817	329	24	0	25	35.102688	1.4041075	10	0	0	0	27	5	0	0	22	0	8.2078724	6.9831276	5.087647	4.2711501	1	202.209	15	0	12	0	0	0	0	3	0	0	17	10.413849	7.7067423	7.2540202	5.2828231	0	0.61261392	5.0874629	84	1.768401	1.0711992	-1.0711992	0.27812481	0.24185188	55.942795	8.5307722	0	0	0	29.416998	0	17.402626	28.926888	0	0	2.503756	27.133842	0	0.65232897	0.44723979	0.17448489	0.34767106	0.55276018	0.17318615	110.80308	75.96711	29.637598	59.054596	93.890564	29.416998	1.0700001	-1.071	1.0700001	-1.071	0.27850467	0.24183007	0.65232897	0.44723979	0.17448489	0.34767106	0.55276018	0.17318615	110.80308	75.96711	29.637598	59.054596	93.890564	29.416998	0.27850467	0.24183007	10.173011	3.7855999	1.6457143	7.5058169	2.7264128	1.1619095	1.3642637	30.19393	14.76407	5.4109406	2	0	0	0	10	27.133842	0	0	0	103.68513	31.920755	0	1.8068	0	15.490929	58.724319	0	0	12.7423	0	35.286369	75.473625	0	5.2758999	58.724319	0	0	12.7423	0	110.75999	15.490929	0	43.369999	0.77572227	169.85768	260.67191	1.0700001	5.556438	-114.23019	-621.88513	-66.858124	-9.5157299	9.5157299	-1.47461	-2.2899458	6.4294519	-2.5592325	14.054905	0.0000815	-7.4189377	-0.76234287	2.4705822	0.083332568	-24.482624	16.614138	5.0565486	-114.54681	-619.06763	-82.499023	-9.9309502	9.9309502	-1.53548	0.73999947	1651.1049	2.8575056	4.9993525	-106.51483	-608.99774	-80.985992	-9.5303202	9.5303202	-1.40442	382.34247	233.59055	143.63187	248.66846	133.67403	249.94188	153.82973	89.958679	96.11216	0.61094588	0.37566286	0.65038145	0.34961855	0.65371203	0.40233493	205.9221	1.0604209	0.041918244	2.4424896	1.6017739	0.50007403	190.6875
0	O=C1C(C)C2CC3OCC45C3C11C2OC(OC1CC5C(C)(C)CCC4O)(C)C	203.8	8	0.375	0.60000002	5	2.8123865	9.4049158	1484	72	0	62	80.534866	1.2989495	34	6	0.089552239	0	67	1	6	0.089552239	66	0	17.734543	15.654336	11.251452	9.3850994	0	390.51999	28	0	23	0	0	0	0	5	0	0	33	19.853006	15.731687	13.054985	9.4684334	0	0.41675174	6.044394	184	1.5946007	2.1176181	-2.1176181	0.099074356	0.18470812	115.16542	60.163322	8.458519	1.1085443	10.324173	0	0	72.300606	56.243034	0	0	0	13.566921	15.278809	0.88891417	0.44635621	0.081806481	0.11108583	0.55364382	0.029279349	313.43945	157.38937	28.84573	39.169903	195.21999	10.324173	2.1210001	-2.118	2.1210001	-2.118	0.099009901	0.18460812	0.88891417	0.44635621	0.081806481	0.11108583	0.55364382	0.029279349	313.43945	157.38937	28.84573	39.169903	195.21999	10.324173	0.099009901	0.18460812	18.743801	5.2433209	1.9126302	18.133198	5.0660968	1.8463222	3.2808764	67.160965	43.875038	10.21451	5	0	0	1	22	21.07819	0	0	0	276.11148	8.458519	13.566921	2.9338	25.385227	5.6876111	82.736473	20.926258	17.643185	0	0	0	75.473625	166.63008	10.13278	56.861881	25.385227	17.643185	25.874598	0	75.473625	26.613869	166.63008	64.989998	0.73120695	352.60934	534.07587	3.007	2.8495693	-217.50792	-2109.0212	-206.53268	-9.9026299	9.9026299	0.93883997	143.63094	39.869843	-5.8026052	49.431004	0.11842823	-3.3993676	0.74418759	11.214217	0.23704414	42.25325	55.233612	2.3710356	-218.21315	-2065.9841	-145.01857	-10.41677	10.41677	0.62424999	0.44320092	4128.626	3.2514803	2.8467853	-204.6021	-2078.8857	-198.03146	-10.14364	10.14364	0.81853002	561.16797	423.54703	137.62093	502.80319	58.364742	898.3432	291.48114	285.92609	606.86206	0.75475979	0.24524018	0.89599419	0.10400584	1.6008456	0.51941872	386.35416	1.0217185	0.23541833	2.9214952	1.9143724	1.4175073	382.21875
0	Fc1ccc(cc1)C1C=2C(=O)CC(C)(C)CC=2Nc2ccc3ccccc3c21	204	10	0.5	1	5	3.1306245	9.3777466	1740	53	16	50	67.988907	1.3597782	22	3	0.055555556	17	54	2	3	0.055555556	35	0	16.051279	14.765066	9.7327461	8.8396397	0	371.45499	28	0	25	0	1	0	1	1	0	0	32	19.465891	16.758783	13.427453	11.456256	0	0.40790597	6	162	1.4886447	1.4740704	-1.4740704	0.10978768	0.19829573	71.228203	42.653858	17.639858	8.458519	0	0	0	54.300182	123.27969	0	0	11.908636	13.703812	0	0.92536575	0.59209919	0.074634269	0.074634269	0.40790081	0	317.5603	203.19231	25.612448	25.612448	139.98044	0	1.477	-1.472	1.477	-1.472	0.10968179	0.19836956	0.92536575	0.59209919	0.074634269	0.074634269	0.40790081	0	317.5603	203.19231	25.612448	25.612448	139.98044	0	0.10968179	0.19836956	19.933594	7.6018324	3.6548443	14.591346	5.4952927	2.6185787	2.8637042	61.128445	26.871553	10.975051	1	0	0	1	23	13.566921	0	0	5.6825762	282.69955	21.857622	0	6.4507999	0	23.698362	23.862217	0	6.37115	5.9423227	4.4107962	190.69879	37.736813	84.368889	11.15087	23.862217	14.960114	0	16.724268	35.034447	214.16866	5.6876111	66.652031	29.1	0.71073097	343.17276	522.63794	5.7989998	5.800055	-195.80968	-1600.923	-7.1255898	-8.1767902	8.1767902	-0.45817	84.454956	7.905982	-1.2246513	64.686516	0.060851853	-3.598016	0.035498418	9.9117498	0.2556794	1.8543608	65.911163	5.5404196	-195.77628	-1584.5747	2.74019	-8.2918701	8.2918701	-0.59486997	0.74609721	5259.9819	3.7630415	5.0541639	-181.99266	-1573.054	-17.533171	-8.38554	8.38554	-0.60224003	603.04541	361.12442	241.92101	545.23145	57.814014	533.3808	356.10773	119.20341	177.27304	0.59883451	0.40116549	0.90412992	0.095870085	0.88447857	0.59051561	384.36816	1.0097315	0.16502251	3.3083763	2.1576464	1.3439605	367.875
0	FC(F)(F)c1[nH0][nH]c2OC(N)=C(C#N)C(c21)c1ccc(OC)cc1	204	10	0.5	1	5	3.0880606	8.9175062	1204	42	11	35	68.112915	1.9460832	11	6	0.16216215	11	37	1	6	0.16216215	24	1	12.308919	8.3867512	6.7344556	3.9373927	0	336.27298	24	0	15	0	3	0	4	2	0	0	26	17.482763	9.654336	11.362721	5.3299165	0	0.43739632	5.7004399	130	1.8577434	2.2228138	-2.2228138	0.19628309	0.1565188	31.471582	60.824268	30.187557	28.268095	0	0	9.0455017	26.718348	24.509808	0	62.889435	0	13.030231	2.503756	0.91508168	0.4479261	0.053667516	0.08491832	0.5520739	0.031250808	264.86908	129.65158	15.533986	24.579489	159.797	9.0455017	2.223	-2.221	2.223	-2.221	0.19613135	0.15668617	0.91508168	0.4479261	0.053667516	0.08491832	0.5520739	0.031250808	264.86908	129.65158	15.533986	24.579489	159.797	9.0455017	0.19613135	0.15668617	18.781065	7.3188691	3.6183696	13.508033	5.1822443	2.533267	2.9167469	41.409721	20.126278	7.9130592	2	0	0	2	14	27.163528	0	0	27.163528	172.79749	46.064644	0	2.966784	54.896965	16.663008	16.663008	47.661102	9.1278973	43.384045	12.170312	70.572739	0	54.93837	7.5998101	0	114.60248	24.422523	48.198643	32.897186	70.572739	0	35.383869	96.949997	0.8837992	289.44858	380.48575	2.58676	6.8553634	-216.49619	-1389.67	-69.231682	-8.9595699	8.9595699	-0.38292	52.560516	16.493931	-1.4618515	32.747711	0.010067161	-8.9166203	0.2013015	4.7245812	0.45978785	-1.6170752	34.209564	6.19521	-216.05275	-1375.9255	-104.79384	-8.8914404	8.8914404	-0.74826002	0.46229994	3836.7168	3.3777995	6.7799778	-195.19751	-1348.7673	-96.73394	-9.1452904	9.1452904	-0.68663001	508.35419	288.12497	220.2292	469.24512	39.109058	640.50183	489.12906	67.895782	151.37279	0.56677997	0.43322	0.92306733	0.076932698	1.2599519	0.96218163	310.8497	1.224411	0.22511111	2.8283923	1.9214559	1.3419554	274.64062
0	OC1C=C2CCC3C4CCC(O)(C#C)C4(C)CCC3C2(C)CC1	204	11	0.45454547	0.83333331	6	3.0615723	8.7692938	1034	51	0	53	62.134399	1.1723472	30	5	0.089285716	0	56	1	6	0.10714286	54	1	14.515383	13.620955	9.433713	8.9519072	0	314.46899	23	0	21	0	0	0	0	2	0	0	26	16.457819	14.457819	10.839101	9.7617502	0	0.46357921	5.7004399	138	1.630836	1.571987	-1.571987	0.13448383	0.24666889	106.63465	13.4357	4.2653861	0	20.648346	0	0	69.610504	67.767296	25.854858	0	0	0	15.535081	0.88823718	0.55217522	0.047984533	0.11176285	0.44782478	0.063778311	287.56839	178.76775	15.535081	36.183426	144.98409	20.648346	1.572	-1.574	1.572	-1.574	0.13422392	0.24650572	0.88823718	0.55217522	0.047984533	0.11176285	0.44782478	0.063778311	287.56839	178.76775	15.535081	36.183426	144.98409	20.648346	0.13422392	0.24650572	16.467455	5.2471604	2.0828402	14.966401	4.74717	1.8778785	3.0890455	58.567791	32.796211	9.1076555	2	0	0	2	21	0	0	0	0	263.60297	0	27.133842	3.674408	50.770454	0	6.4686494	17.030573	44.72057	3.185575	0	17.643185	150.94725	66.652031	9.1492596	0	50.770454	13.232388	26.684797	0	168.59042	31.488184	66.652031	40.459999	0.66813934	323.75183	470.66379	3.7	2.7361121	-162.29788	-1393.1129	-66.903992	-9.3889799	9.3889799	1.20941	79.346741	11.851879	-1.1538732	44.016178	0.070350178	-4.1959381	0.33946267	9.5159512	0.14395723	13.55292	45.170052	2.6474254	-162.74242	-1373.0081	-21.62327	-9.6613998	9.6613998	0.83747	0.55567235	3778.5635	3.4663663	2.374541	-153.41954	-1374.3109	-61.625141	-9.5660105	9.5660105	1.02862	536.65686	378.65265	158.00421	461.88123	74.775635	595.24194	248.69862	220.64844	346.54333	0.70557684	0.29442316	0.86066395	0.13933602	1.1091667	0.46342206	355.58951	0.94475031	0.22773771	2.9890182	1.6150383	1.4264154	332.85938
0	S1C(=NC(=O)c2ccccc2)N(N=C1C(=O)C)c1ccccc1[N+](=O)[O-]	204	11	0.45454547	0.83333331	6	3.29197	9.141221	1628	40	12	38	70.914825	1.8661797	12	6	0.15000001	12	40	5	7	0.175	23	0	14.342745	9.6961527	8.2778158	4.7380338	0	368.37299	26	0	17	0	0	0	4	4	0	1	28	18.681435	11.405413	12.469234	6.7103434	0	0.41210872	5.8073549	134	1.7010176	2.060066	-2.060066	0.14382137	0.14082375	46.007278	42.416508	6.6995511	30.300756	0	19.649082	0	56.52533	61.274521	0	15.103616	0	61.064888	0	0.76193488	0.57210797	0.18011035	0.23806515	0.42789206	0.057954796	258.32755	193.96835	61.064888	80.713974	145.07318	19.649082	2.063	-2.059	2.063	-2.059	0.14348038	0.14084508	0.76193488	0.57210797	0.18011035	0.23806515	0.42789206	0.057954796	258.32755	193.96835	61.064888	80.713974	145.07318	19.649082	0.14348038	0.14084508	20.727041	9.4674559	5.0934258	14.35218	6.4507627	3.4305565	3.5608656	48.429516	21.870483	9.6259212	4	0	0	0	13	42.237457	0	0	0	197.6821	90.580437	0	3.0188999	3.0017917	19.846996	23.862217	50.935009	27.047791	33.448536	0	158.78867	0	71.059052	9.94909	54.810047	33.448536	53.936798	3.185575	5.513495	158.78867	12.76138	65.545555	107.92	0.84347826	339.04153	436.73087	4.868	8.921319	-201.1337	-1398.4902	92.728401	-9.3143301	9.3143301	-1.04628	89.969765	22.350424	0.57241172	45.997719	0.25413054	-7.5290856	-0.58793724	5.3508162	0.56180358	16.604609	45.425308	8.5633659	-203.05414	-1396.2695	57.50433	-9.6502199	9.6502199	-1.01495	1.962956	5375.6006	3.8200548	8.8528519	-182.24071	-1360.8383	60.160011	-9.36693	9.36693	-1.42435	589.40894	287.89343	301.5155	439.64505	149.7639	593.92419	620.82043	13.62206	26.896246	0.4884443	0.51155567	0.74590832	0.25409165	1.0076606	1.0532932	354.47791	1.1611441	0.10865037	3.3968372	2.4245713	1.1196707	317.25
0	O=[N+]([O-])c1ccc2c([nH0](c(c3ccccc3)c2C(=O)c2ccccc2)C(=O)c2ccccc2)c1	204	12	0.5	1	6	3.3023448	9.9559669	2993	60	27	52	76.758278	1.4761207	18	6	0.10714286	28	56	3	6	0.10714286	25	0	17.919725	15.392304	10.637909	8.9700851	0	446.46198	34	0	28	0	0	0	2	4	0	0	38	23.656126	18.501425	16.55855	12.915816	0	0.34983629	6.2479277	184	1.4920001	2.2481492	-2.2481492	0.12149271	0.12746578	31.135427	96.412621	0	8.458519	0	19.649082	0	38.973251	159.31375	0	0	0	61.064888	0	0.80551201	0.62493294	0.14714164	0.19448796	0.37506706	0.047346324	334.29358	259.3519	61.064888	80.713974	155.65565	19.649082	2.25	-2.2479999	2.25	-2.2479999	0.12133333	0.12766904	0.80551201	0.61961126	0.14714164	0.19448796	0.38038874	0.047346324	334.29358	257.14334	61.064888	80.713974	157.8642	19.649082	0.12133333	0.12766904	25.641273	11.588477	5.3540225	16.611025	7.3993039	3.3838372	3.615001	66.690277	24.829725	12.945696	2	0	0	0	24	27.133842	0	0	0	299.62363	75.437752	0	6.1360002	0	19.931103	0	50.935009	57.281158	0	0	328.23676	0	2.7567475	13.00734	54.810047	1.8990928	50.935009	9.5567245	13.416171	317.57733	10.946395	0	84.889999	0.74925685	415.00754	595.87305	7.1719999	8.5947809	-239.4252	-2033.2068	96.642761	-9.2936096	9.2936096	-1.2812901	112.22257	8.3493013	-2.1377256	68.912636	0.092425048	-4.5507903	1.045951	8.5815125	0.39106205	25.240747	71.050362	8.2676458	-239.79654	-2013.413	77.77359	-9.2822199	9.2822199	-1.16345	1.3570849	7697.4429	4.152226	8.2135849	-220.65071	-1996.5724	53.137932	-9.3229504	9.3229504	-1.37063	673.70752	371.40524	302.30228	542.91559	130.79192	835.66174	679.5755	69.102966	156.08627	0.55128556	0.44871441	0.80586243	0.19413754	1.2403926	1.00871	444.22552	1.056168	0.1660087	3.3635707	2.5621974	1.3704587	422.71875
0	O=C(N)NN=C(C)c1ccc(C)cc1	204	9	0.44444445	0.80000001	5	2.9448397	7.2743459	339	16	6	27	42.302078	1.5667436	13	6	0.22222222	6	27	2	7	0.25925925	19	0	8.2422132	6.309401	4.2613802	3.0713673	0	191.23399	14	0	10	0	0	0	3	1	0	0	14	10.552042	7.1378284	6.5922241	4.121027	0	0.59167278	4.8073549	64	2.2214358	1.3337309	-1.3337309	0.25019351	0.26289514	25.592316	23.761095	0	25.857038	0	0	17.440542	39.703896	51.228157	0	9.4210396	17.442276	0	6.6511192	0.8086853	0.5732286	0.11097962	0.1913147	0.4267714	0.080335073	175.56354	124.44649	24.093395	41.533936	92.650993	17.440542	1.3329999	-1.334	1.3329999	-1.334	0.25056264	0.26311845	0.8086853	0.5732286	0.11097962	0.1913147	0.4267714	0.080335073	175.56354	124.44649	24.093395	41.533936	92.650993	17.440542	0.25056264	0.26311845	12.071428	5.7777777	4.3878117	8.6939182	4.0449219	3.0055013	2.5118728	30.37031	15.169691	5.5243959	2	0	0	2	8	22.987961	0	0	27.163528	126.46796	24.140093	0	1.38732	50.785416	7.5867038	0	0	6.37115	16.663008	0	70.572739	0	90.514244	5.6109099	23.862217	16.663008	17.888229	6.37115	32.897186	70.572739	7.5867038	66.652031	67.480003	0.71525759	217.09747	267.3638	1.543	3.1398876	-104.06789	-569.31897	12.07349	-9.1056404	9.1056404	-0.0022	39.92157	7.3854713	-6.2911134	18.135616	0.015037901	-2.4918978	0.70074928	1.6609828	0.86804694	12.023713	24.426729	3.083282	-104.33071	-566.75537	4.2405901	-9.4079704	9.4079704	-0.28726	0.48324063	1724.6353	3.0030744	3.5297649	-93.879982	-553.19299	6.1065698	-8.9573698	8.9573698	-0.23777001	418.65741	265.47528	153.18213	344.65112	74.006294	353.87854	204.34496	112.29315	149.53358	0.63411105	0.36588898	0.82322943	0.17677054	0.84526998	0.48809588	230.53471	0.98328722	0.098521821	2.8794188	1.5594957	0.90379739	194.48438
0	[S+2]([O-])([O-])([O-])[O-].[N+]C(c1ccccc1)=C([N+])c1ccccc1	204	9	0.8888889	8	1	2.8759809	7.792851	464	22	12	37	65.446808	1.7688326	16	4	0.10810811	12	37	1	5	0.13513513	24	0	12.045454	7.7735028	7.2784739	4.5713673	0	308.358	21	0	14	0	0	0	2	4	0	1	21	15.880469	9.3804693	9.787694	6.6329932	0	0.45371634	5.3923173	98	0.0000000178	3.2089863	-3.2089863	0.10936823	0.14174283	4.4170794	42.653858	0	13.399102	0	0	51.714077	49.019615	73.529427	0	16.512768	0	0	66.243912	0.6284669	0.64665288	0.20864893	0.37153313	0.35334712	0.16288419	199.53185	205.30573	66.243912	117.95799	112.18412	51.714077	3.2119999	-3.211	3.2119999	-3.211	0.10927771	0.1417004	0.6284669	0.64665288	0.20864893	0.37153313	0.35334712	0.16288419	199.53185	205.30573	66.243912	117.95799	112.18412	51.714077	0.10927771	0.1417004	19.047619	9.2091837	8.2653065	15.571851	7.4477539	6.6290746	5.522634	43.616688	23.243313	8.1835728	0	4	2	0	12	64.033043	64.033043	35.484978	35.484978	162.50203	29.911869	0	-0.3418	65.794373	96.343376	9.3141327	0	6.37115	0	0	181.94534	0	0	7.5948801	96.343376	0	65.794373	6.37115	5.513495	176.43184	0	9.3141327	123.56	0.80333233	317.48984	383.8486	2.1340001	5.7225046	-169.25621	-1127.2538	-127.66403	-8.3817596	8.3817596	-0.13446	2.0633643	45.360519	-166.63802	-66.03463	0.014254815	-68.697433	-0.67036372	8.5807686	17.499353	14.812815	100.60339	6.2847085	-170.88174	-1098.2749	55.254711	-8.70718	8.70718	-1.5749201	4.9175048	3477.5283	3.3582091	10.646378	-155.69339	-1106.4032	-116.15561	-9.3214502	9.3214502	-0.42221999	495.53751	249.71095	245.82657	332.6636	162.87392	802.07159	789.34912	3.8843803	12.722456	0.50391936	0.49608064	0.67131871	0.32868129	1.618589	1.5929149	299.54745	1.1565232	0.23495108	2.5232565	2.0513148	1.2230667	266.625
0	Brc1cc(Br)c(O)c(c1)c1cc(Br)cc(Br)c1O	204.5	7	0.42857143	0.75	4	2.7321289	8.0808344	555	30	12	24	41.509773	1.729574	6	3	0.12	12	25	0	3	0.12	13	0	15.059672	6.309401	7.9345369	3.559401	0	501.79401	18	4	12	0	0	0	0	2	0	0	19	13.447229	7.4472294	8.3967543	4.932653	0	0.52150291	5.2479277	94	2.1398187	1.0492206	-1.0492206	0.20718506	0.34132057	13.425911	33.978584	0	0	20.648346	0	0	136.26932	87.249695	0	0	0	0	15.535081	0.88217974	0.77840668	0.050585248	0.11782029	0.22159331	0.067235038	270.92349	239.05409	15.535081	36.183426	68.052841	20.648346	1.048	-1.048	1.048	-1.048	0.20706107	0.34160304	0.88217974	0.77840668	0.050585248	0.11782029	0.22159331	0.067235038	270.92349	239.05409	15.535081	36.183426	68.052841	20.648346	0.20706107	0.34160304	14.409972	5.5510206	2.9629629	18.657578	7.2969184	3.9384584	7.5634894	38.924759	11.719242	8.3422174	2	0	0	2	14	0	0	0	0	251.15929	16.917038	27.133842	6.1079998	50.770454	0	0	0	0	0	0	89.164307	0	194.30324	8.8903599	0	50.770454	0	10.486856	18.591568	70.572739	0	183.81638	40.459999	1.3315891	307.10693	376.83847	6.5819998	1.1559156	-159.25117	-838.52014	-11.99564	-9.5594997	9.5594997	-0.85970998	51.602386	3.0554485	0.89425039	36.954056	0.001598457	-3.36502	0.20916127	4.1072764	0.16320154	7.2748489	36.059803	0.93543571	-158.43027	-835.63733	-30.12705	-9.4855099	9.4855099	-0.90628999	0.52252001	8472.9521	4.1091752	0.60934144	-152.4077	-830.92047	-6.60706	-9.5852299	9.5852299	-0.80523998	535.21509	102.58252	432.63257	480.31046	54.904633	107.50648	453.39893	330.05005	345.89246	0.19166598	0.80833405	0.89741576	0.10258424	0.20086594	0.84713405	314.84924	1.7065102	0.14920402	2.6821566	1.4381784	1.0360349	294.04688
0	O=[N+]([O-])c1cc(ccc1C)C(=O)c1ccccc1C(=O)O	204.5	9	0.44444445	0.80000001	5	3.079283	8.5084515	908	34	12	32	51.733253	1.6166642	11	6	0.18181819	12	33	3	6	0.18181819	18	0	11.068872	8.5414515	6.0359945	4.8153839	0	285.255	21	0	15	0	0	0	1	5	0	0	22	15.568549	9.9911995	9.9135914	6.6935067	0	0.46827638	5.4594316	106	2.034426	1.7458221	-1.7458221	0.16721457	0.18757601	31.676682	36.094276	0	8.458519	10.324173	21.408051	0	31.002581	61.274521	0	0	0	61.064888	7.7675405	0.62625265	0.59876162	0.25581491	0.37374732	0.40123835	0.11793242	168.50658	161.10953	68.832428	100.56465	107.9617	31.732224	1.747	-1.744	1.747	-1.744	0.16714367	0.1875	0.62625265	0.59876162	0.25581491	0.37374732	0.40123835	0.11793242	168.50658	161.10953	68.832428	100.56465	107.9617	31.732224	0.16714367	0.1875	17.355371	7.5130072	4.0500002	11.705837	4.9577265	2.6277344	2.7635398	38.844723	15.197277	7.479322	3	0	0	2	13	13.566921	0	0	0	152.9301	63.797619	27.133842	2.8324201	0	20.518692	0	76.320236	60.466732	0	0	123.50229	0	36.082764	7.4667201	54.810047	0	76.320236	12.7423	2.7567475	123.50229	13.433075	33.326015	100.19	0.81058329	269.07123	351.91324	3.3640001	4.5426702	-168.11583	-1037.9348	-58.29557	-10.60125	10.60125	-1.42398	74.361824	9.7219715	-1.6716344	41.957569	0.25695899	-8.1431141	1.7652978	3.4065757	0.52088511	17.253452	43.629204	4.0389471	-168.52933	-1029.1881	-50.259621	-10.33969	10.33969	-1.53861	0.65570778	3342.8435	3.4232719	4.2762604	-154.97635	-1014.8793	-79.475563	-10.65236	10.65236	-1.45287	486.48798	219.27687	267.21112	302.91495	183.57304	383.07669	466.01617	47.934246	82.939491	0.45073441	0.54926562	0.62265658	0.37734342	0.78743297	0.95791918	284.52634	1.1344966	0.11694206	3.1884561	1.5353546	1.0903497	251.4375
0	O=C1OC(=NC1=Cc1ccc(N(C)C)cc1)c1ccccc1	204.5	13	0.46153846	0.85714287	7	3.4557798	8.5882282	1171	31	12	38	56.362595	1.4832262	16	5	0.125	12	40	3	6	0.15000001	25	0	12.484426	10.773502	6.987021	4.809401	0	292.33798	22	0	18	0	0	0	2	2	0	0	24	15.526733	12.53517	10.63103	6.932653	0	0.46637034	5.5849624	114	1.4540197	1.5473642	-1.5473642	0.20590648	0.18110096	34.500408	42.653858	6.6995511	12.949531	0	0	14.708499	85.45063	85.784325	0	0	5.6825762	16.070677	0	0.88025701	0.6337871	0.071439244	0.119743	0.3662129	0.048303764	268.0383	192.9882	21.753254	36.461754	111.51185	14.708499	1.544	-1.5470001	1.544	-1.5470001	0.20660622	0.18099548	0.88025701	0.6337871	0.071439244	0.119743	0.3662129	0.048303764	268.0383	192.9882	21.753254	36.461754	111.51185	14.708499	0.20660622	0.18099548	16.84375	7.7134986	4.3083901	11.734961	5.2729731	2.9048498	2.8126423	46.152687	23.665312	8.6115608	2	0	0	0	14	19.249496	0	0	0	230.30095	43.56089	0	3.0971	3.1243138	12.560065	34.862103	0	6.37115	85.336655	0	158.78867	17.643185	2.7567475	8.7817001	34.862103	16.78553	3.1243138	9.1278973	2.7567475	158.78867	30.203249	65.794373	41.900002	0.71333945	304.50006	409.81613	3.8610001	1.601079	-155.09669	-1014.6902	44.26387	-8.17939	8.17939	-0.95962	77.080818	20.868916	0.64677435	44.301659	0.004765165	-2.5157933	0.25535309	3.1955569	0.21262485	8.454566	43.654884	1.3215934	-155.42046	-1010.419	18.276381	-8.4130602	8.4130602	-0.96375	0.40084428	5651.603	4.3968654	0.37792063	-142.62831	-992.90869	14.52572	-8.5251198	8.5251198	-1.10675	558.98871	326.36783	232.62088	498.23486	60.753822	503.9119	359.8645	93.746941	144.04741	0.58385408	0.41614595	0.89131474	0.10868525	0.90147066	0.64377779	326.68588	0.98290682	0.039763317	4.824605	1.2418491	0.962062	297.42188
0	O=CNC(c1ccccc1)C(O)c1ccccc1	204.5	9	0.44444445	0.80000001	5	2.928864	8.0646982	605	25	12	33	47.258289	1.4320693	15	6	0.17647059	12	34	1	6	0.17647059	21	0	9.8610153	8.5055532	5.8033023	4.7320509	0	241.28999	18	0	15	0	0	0	1	2	0	0	19	12.794683	10.087576	8.8256989	6.6329932	0	0.52150291	5.2479277	86	1.9413372	1.6443413	-1.6443413	0.12791464	0.23401091	0	54.330593	9.1703148	8.6190128	33.320068	0	0	4.4170794	122.54904	0	0	0	13.566921	7.9044313	0.78418165	0.58468157	0.084573686	0.21581838	0.41531843	0.13124469	199.08604	148.43747	21.471352	54.79142	105.43999	33.320068	1.645	-1.6440001	1.645	-1.6440001	0.12765957	0.23418492	0.78418165	0.58468157	0.084573686	0.21581838	0.41531843	0.13124469	199.08604	148.43747	21.471352	54.79142	105.43999	33.320068	0.12765957	0.23418492	14.409972	7.5555553	3.9958377	10.248212	5.2553568	2.7338254	2.9921117	39.105896	18.016106	7.2337346	2	0	0	2	15	13.566921	0	0	5.6825762	204.20958	0	13.566921	2.3982999	43.395977	0	43.578609	0	6.37115	0	0	176.43184	10.450618	0	7.0006499	23.862217	25.385227	18.01075	16.821768	0	176.43184	0	19.716393	49.330002	0.70322436	253.87746	343.11951	2.6440001	4.6688118	-128.97932	-813.9101	-31.63706	-9.6413498	9.6413498	-0.01053	49.606247	2.2046969	0.81654215	36.528431	0.011944287	-2.6402311	0.047715787	4.6130452	0.71227062	6.2004161	35.711887	4.2257876	-129.24594	-806.28687	-22.323509	-9.4914103	9.4914103	-0.13706	0.81557244	2569.5281	3.2633002	4.4617939	-119.56488	-797.33215	-29.45295	-9.42836	9.42836	-0.14015999	476.82639	274.02078	202.80559	381.54288	95.283493	450.76419	333.41238	71.21521	117.35182	0.57467622	0.42532375	0.80017149	0.19982849	0.94534242	0.69923228	281.31866	0.99124205	0.14780311	3.010622	1.5019935	1.1574388	243.42188
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1ccccc1)c1ccccc1	204.5	11	0.45454547	0.83333331	6	3.1783991	8.4874201	919	32	17	35	54.221935	1.5491982	14	2	0.052631579	17	38	0	2	0.052631579	21	0	12.201316	9.1877165	7.8164825	4.0713673	0	294.38199	21	0	16	0	0	0	4	0	0	1	24	14.070704	10.794683	10.415816	5.9663267	0	0.49641782	5.5849624	114	1.4053723	1.4092741	-1.4092741	0.1377701	0.20441201	8.9080906	92.567123	0	24.357187	0	0	0	24.509808	117.79985	18.842079	0	0	0	0	1	0.56153536	0	0	0.43846467	0	286.98413	161.15173	0	0	125.83241	0	1.409	-1.409	1.409	-1.409	0.1376863	0.20440029	1	0.56153536	0	0	0.43846467	0	286.98413	161.15173	0	0	125.83241	0	0.1376863	0.20440029	14.583333	6.6299357	3.0623817	10.987768	4.9188957	2.2452221	2.5736995	44.795101	22.864899	8.5648689	2	0	0	0	14	18.842079	0	0	0	227.12019	31.056738	0	3.5107999	3.1243138	35.225109	0	16.804737	0	0.69307917	0	181.94534	0	52.987038	8.5309	0	35.225109	3.8173931	0	8.2702427	194.4426	16.804737	32.21954	33.950001	0.75473118	286.98413	390.04883	4.3189998	6.6735282	-141.35164	-972.80322	161.14317	-8.5186796	8.5186796	-0.29914999	65.691238	10.280819	-0.65470082	39.039299	0.076429501	-1.9854848	0.27190894	3.3832557	0.15846048	12.639525	39.694	7.1227479	-143.06087	-971.48273	105.63664	-9.0573397	9.0573397	-0.32681	0.69004214	3732.457	3.5607524	7.4203486	-127.64686	-944.67297	130.89944	-8.9187899	8.9187899	-0.55399001	516.39062	264.21011	252.18048	516.39062	0	372.27206	355.3223	12.029636	16.949757	0.51164782	0.48835218	1	0	0.72091174	0.68808824	300.62802	1.0653349	0.097386509	3.2929151	1.8431637	1.0276138	276.32812
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1	204.5	14	0.5	1	7	3.5778072	9.0801744	1781	41	17	36	70.784882	1.9662468	10	4	0.1025641	17	39	2	4	0.1025641	20	0	13.789958	8.1961527	8.2851086	4.1814094	0	370.349	26	0	15	0	0	0	6	4	0	1	29	18.258783	9.6983061	12.524878	5.932653	0	0.42228913	5.8579812	142	1.3303765	2.0016792	-2.0016792	0.13578673	0.12905644	51.228157	46.444542	13.741035	11.190562	13.166624	13.399102	0	26.718348	44.270424	18.842079	0	3.8753545	67.862099	0	0.68364644	0.51994973	0.23086129	0.31635356	0.4800503	0.085492276	212.43515	161.5683	71.73745	98.303177	149.17003	26.565727	2.003	-2.0020001	2.003	-2.0020001	0.13579631	0.12887113	0.68364644	0.51994973	0.23086129	0.31635356	0.4800503	0.085492276	212.43515	161.5683	71.73745	98.303177	149.17003	26.565727	0.13579631	0.12887113	19.322235	8.1632652	4.0775623	14.12752	5.8879442	2.9124942	3.1993098	45.775928	18.364071	9.1324186	2	0	0	1	14	18.842079	0	0	9.4210396	167.37733	105.61839	0	2.977	0	67.162048	0	101.87002	3.185575	0.69307917	0	146.65897	2.3471277	37.733036	9.3279495	14.171232	35.102585	102.5631	5.5327024	28.915218	141.14548	0	32.21954	134.38	0.90110147	310.73831	410.99588	3.517	6.8484678	-206.61635	-1362.3828	194.62482	-9.22124	9.22124	-1.8325599	70.946198	14.82547	-2.0253792	43.782063	0.035094254	-12.255024	-0.092561387	6.4758682	0.72735173	5.9202647	45.807442	6.3981977	-208.52814	-1359.379	162.12088	-9.8357601	9.8357601	-1.81853	0.93199611	7557.9878	4.5174932	6.9893541	-184.54961	-1322.6785	143.46255	-9.6640301	9.6640301	-1.96293	561.87463	259.65903	302.21561	377.72986	184.14478	520.09705	605.03564	42.556553	84.938553	0.46212986	0.53787017	0.67226714	0.32773283	0.92564607	1.0768161	337.96411	1.2416751	0.060196731	3.9319184	1.6488216	0.964697	298.26562
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1O)c1ccccc1OC	204.5	11	0.45454547	0.83333331	6	3.2527981	8.7536516	1171	37	17	37	65.446808	1.7688326	14	5	0.125	17	40	0	5	0.125	23	0	13.118	9.1961527	7.955543	4.1933756	0	326.38	23	0	16	0	0	0	4	2	0	1	26	15.811191	10.698306	11.275188	5.9663267	0	0.46357921	5.7004399	126	1.4309386	1.8573757	-1.8573757	0.11700701	0.19354239	27.206198	70.310211	13.741035	11.190562	23.490797	0	0	36.764713	81.035141	18.842079	0	3.8753545	0	10.271297	0.87315816	0.50817209	0.047675584	0.12684184	0.49182791	0.079166263	259.08994	150.78857	14.146651	37.637447	145.9388	23.490797	1.858	-1.857	1.858	-1.857	0.11679225	0.19332257	0.87315816	0.50817209	0.047675584	0.12684184	0.49182791	0.079166263	259.08994	150.78857	14.146651	37.637447	145.9388	23.490797	0.11679225	0.19332257	16.467455	7.0869246	3.1327875	12.740485	5.4143543	2.3706312	2.9991956	46.399101	22.140898	8.9293833	3	0	0	2	13	18.842079	0	0	9.4210396	194.97969	43.777981	13.566921	2.8748	36.385113	52.990814	0	0	3.185575	36.076946	0	146.65897	2.3471277	42.706398	8.8187504	0	71.487701	0.69307917	16.019558	23.401724	141.14548	0	67.603409	72.199997	0.80230165	296.72739	406.8046	3.2539999	7.4390984	-169.10062	-1171.6257	102.48477	-8.2468796	8.2468796	-0.68238002	72.380508	15.662165	2.1345694	42.976936	0.057303488	-4.1381574	-0.87134588	6.2050104	1.6378688	8.3504372	40.842369	6.8488131	-170.97421	-1169.4813	41.156849	-8.79737	8.79737	-0.53329998	0.76074117	4485.8945	3.7073429	7.7278166	-153.06564	-1142.3729	77.333961	-8.7130899	8.7130899	-0.88953	547.75586	316.52084	231.23502	496.05621	51.699673	588.09576	429.40344	85.285828	158.69231	0.57785022	0.42214978	0.90561551	0.094384514	1.0736457	0.78393215	324.44235	1.1020534	0.1343347	3.7718921	1.4801635	1.3824625	296.15625
0	O=C1N(N=C(C)C1=NNc1cccc(O)c1)CN1CCCCC1	204.5	13	0.46153846	0.85714287	7	3.4769332	8.7284307	1320	32	6	44	70.366684	1.5992428	21	6	0.13043478	6	46	3	7	0.15217391	37	0	13.196358	10.052042	7.8584366	4.8213673	0	315.37698	23	0	16	0	0	0	5	2	0	0	25	16.233841	10.957819	11.13103	5.8770099	0	0.45137304	5.643856	118	1.4574219	1.9530255	-1.9530255	0.15203941	0.18421744	88.534218	58.433723	0	15.318564	10.324173	12.949531	0	72.915016	20.956217	0	22.717434	0	13.566921	7.7675405	0.8621006	0.42636856	0.065952271	0.13789941	0.57363141	0.07194715	278.87518	137.92313	21.334461	44.608166	185.56021	23.273705	1.956	-1.954	1.956	-1.954	0.15184049	0.18423747	0.8621006	0.42636856	0.065952271	0.13789941	0.57363141	0.07194715	278.87518	137.92313	21.334461	44.608166	185.56021	23.273705	0.15184049	0.18423747	17.811199	8.3927336	4.7593293	14.084927	6.5611525	3.6883976	4.0179715	49.266651	28.535347	8.6420784	5	0	0	2	11	32.409	0	0	9.4210396	205.45744	41.506702	13.566921	1.8216	25.385227	34.786613	23.862217	54.889908	0	33.326015	0	70.572739	56.605217	41.326191	8.9410496	23.862217	64.837349	0	5.2434282	20.644976	127.17796	65.662186	33.326015	80.529999	0.74303693	323.48334	424.44321	2.2309999	2.8146663	-173.89418	-1206.7612	50.456402	-8.6652098	8.6652098	-0.73658001	71.484657	35.161533	3.410198	38.102264	0.006338275	-3.3139474	-0.36397499	3.7889345	0.74217659	-5.2104397	34.692066	2.3191452	-174.40907	-1202.9279	7.1072102	-8.8446903	8.8446903	-0.84934002	0.29450119	6415.0093	4.5100737	2.956461	-156.80186	-1177.2731	16.220209	-8.7249298	8.7249298	-0.97864997	586.26941	400.19568	186.07372	491.98755	94.281876	782.78278	363.58804	214.12198	419.19473	0.68261397	0.31738603	0.83918339	0.16081664	1.3351929	0.62017232	346.08707	1.0240551	0.051170651	4.6193647	1.4863749	1.0449433	307.96875
0	O=C1NC(C)=C(C(=O)OC(C)C)C(N1)c1occc1	204.8	8	0.5	1	4	2.8595512	8.2367134	665	27	5	35	57.419189	1.6405482	16	7	0.19444445	5	36	3	7	0.19444445	28	0	11.019745	8.3867512	6.0139689	3.6873927	0	264.28101	19	0	13	0	0	0	2	4	0	0	20	13.991199	9.1627722	8.9860706	4.4736323	0	0.5023343	5.321928	96	2.0987556	2.0587363	-2.0587363	0.15596519	0.22604753	45.088024	42.679897	15.869866	17.238026	0	14.708499	17.440542	80.752838	0	0	0	13.566921	13.566921	5.2812943	0.75745338	0.42513531	0.12177314	0.24254665	0.57486469	0.12077351	201.62865	113.16798	32.415134	64.564178	153.02486	32.14904	2.0569999	-2.0580001	2.0569999	-2.0580001	0.1560525	0.22594753	0.75745338	0.42513531	0.12177314	0.24254665	0.57486469	0.12077351	201.62865	113.16798	32.415134	64.564178	153.02486	32.14904	0.1560525	0.22594753	15.39	6.6352043	3.7616327	11.805034	5.0084901	2.8039193	3.1118629	38.956688	24.559313	6.9330053	2	0	0	2	9	27.133842	0	0	11.365152	159.26743	52.314625	0	1.9546	36.0215	12.57542	41.330753	0	5.4488211	15.449669	0	55.192799	3.9819686	123.84026	6.7155399	68.231667	0	36.0215	21.841761	0	55.192799	12.57542	99.978043	80.57	0.77222586	266.19284	342.23279	0.90100002	3.3440385	-155.20564	-1011.0867	-95.352119	-9.29914	9.29914	-0.080279998	25.449249	11.12611	-6.823514	11.994518	0.14344975	-5.5558205	0.27417418	1.3001082	0.7542941	0.61088836	18.818033	3.18432	-155.73425	-1000.7391	-117.47031	-9.3139095	9.3139095	-0.19032	0.73944068	2384.7698	3.003933	3.3986588	-142.48148	-989.20654	-122.26975	-9.1286697	9.1286697	-0.20985	473.62399	324.66324	148.96072	387.43854	86.185455	667.83234	306.56119	175.70253	361.27115	0.68548739	0.31451264	0.81802982	0.18197021	1.4100475	0.64726698	286.05457	1.0690168	0.16258565	2.4676795	2.1660733	0.9950155	247.21875
0	FC(F)(F)c1[nH0][nH0](c2OC(N)=C(C#N)C(c21)c1ccc(C)cc1)c1ccccc1	205	12	0.5	1	6	3.2082207	9.4814425	1952	52	17	44	76.61808	1.74132	15	6	0.12765957	17	47	1	6	0.12765957	28	1	15.234635	11.773502	8.7063732	6.3480763	0	396.37198	29	0	21	0	3	0	4	1	0	0	32	20.758783	13.76722	13.80788	8.7237635	0	0.38828552	6	160	1.668713	2.222677	-2.222677	0.19630416	0.12667246	19.270084	67.596069	30.187557	19.649082	0	0	9.0455017	45.466026	87.992867	0	62.889435	0	9.1548758	0	0.94818419	0.58506	0.026063591	0.0518158	0.41494	0.025752209	333.05112	205.5032	9.1548758	18.200378	145.74829	9.0455017	2.223	-2.223	2.223	-2.223	0.19613135	0.1268556	0.94818419	0.58506	0.026063591	0.0518158	0.41494	0.025752209	333.05112	205.5032	9.1548758	18.200378	145.74829	9.0455017	0.19613135	0.1268556	22.203125	8.859375	4.3452711	15.484156	6.0921922	2.9571519	3.2528431	53.834896	23.903105	10.224087	2	0	0	1	20	27.163528	0	0	17.742489	247.79851	41.801922	0	4.7292042	43.897076	18.439579	0	47.661102	12.313473	8.0001755	12.170312	161.54541	0	83.020958	9.9159403	0	105.37916	7.7595162	46.140793	35.653934	158.78867	0	33.326015	76.860001	0.81488609	351.2515	486.414	3.9637599	6.2460532	-238.27496	-1746.0364	1.47456	-9.16961	9.16961	-0.79895002	68.768753	14.049444	-2.2399981	49.162308	0.021648431	-4.4550118	0.88308644	6.3426118	0.56830657	-1.690341	51.402306	6.3173923	-237.76796	-1733.6431	-37.658779	-9.2672195	9.2672195	-1.0161999	0.20307362	5812.981	3.8295519	6.4715357	-215.95354	-1701.5814	-36.757858	-9.2579498	9.2579498	-1.08233	612.96216	314.81769	298.1445	596.45447	16.50775	699.83966	662.77527	16.673159	37.064434	0.51360047	0.48639953	0.97306889	0.026931105	1.1417339	1.0812662	380.87228	1.1457908	0.14353444	3.6310527	1.9883305	1.3756584	345.9375
0	S1c2ccccc2N2C1=C(C#N)C(c1ccccc1)C(C#N)=C2N	205	10	0.5	1	5	3.0199242	8.9244947	1160	45	12	36	54.387127	1.5107535	12	4	0.1025641	12	39	2	4	0.1025641	23	2	13.417238	10.273502	8.2355137	5.6040592	0	328.39899	24	0	19	0	0	0	4	0	0	1	27	16.681435	12.396976	11.75755	7.9494896	0	0.44886449	5.7548876	132	1.6403047	1.4865752	-1.4865752	0.084000573	0.19611977	15.149538	103.27074	17.238026	0	0	0	0	26.718348	105.54494	0	35.484978	0	6.6511192	0	0.97854877	0.56247401	0.021451231	0.021451231	0.43752602	0	303.40659	174.3994	6.6511192	6.6511192	135.65831	0	1.487	-1.4859999	1.487	-1.4859999	0.084061868	0.19650067	0.97854877	0.56247401	0.021451231	0.021451231	0.43752602	0	303.40659	174.3994	6.6511192	6.6511192	135.65831	0	0.084061868	0.19650067	17.415638	7.3188691	2.9198506	12.322915	5.0940371	2.0082295	2.6155577	48.741516	18.038485	9.5121031	2	0	0	1	17	35.484978	0	0	17.742489	215.65485	26.565727	0	3.597168	36.0215	0	0	95.322205	3.185575	11.371711	4.4107962	158.78867	0	34.976288	9.3427401	0	62.118713	4.6750479	50.620842	35.653934	158.78867	0	32.21954	76.839996	0.75981092	310.05771	432.21146	3.592	6.3761215	-156.8214	-1140.1733	175.55513	-8.3166504	8.3166504	-0.73591	75.441544	24.543806	-0.92999929	46.335686	0.1679908	-5.5111251	-3.9336998	8.077446	0.25594848	0.25031316	47.265686	5.6029644	-158.37471	-1135.915	157.64151	-8.6859598	8.6859598	-0.8193	0.48905486	4002.7405	3.4912248	6.2126384	-141.67044	-1108.8359	173.87384	-8.5598202	8.5598202	-0.98873001	544.39752	270.03271	274.36481	537.36755	7.0299902	401.53867	407.70612	4.3320837	6.1674433	0.49602121	0.50397879	0.98708665	0.012913339	0.73758352	0.74891245	327.36795	1.0476813	0.16488484	3.2957065	1.6470085	1.338255	313.45312
0	O=C1OC2(Cc3ccccc13)C(=O)c1ccccc1C2=O	205	9	0.44444445	0.80000001	5	2.8879776	8.524559	797	42	12	31	42.873936	1.3830302	10	0	0	12	34	3	0	0	19	0	10.958902	9.3259087	6.6324282	5.6118073	0	278.263	21	0	17	0	0	0	0	4	0	0	24	14.612519	10.905413	10.132665	7.6388116	0	0.49641782	5.5849624	122	1.6414015	1.6070207	-1.6070207	0.18382318	0.17947581	23.857704	34.123089	0	0	16.917038	14.708499	0	14.463444	85.784325	0	0	0	43.204517	0	0.67892176	0.61552018	0.18538047	0.32107827	0.38447979	0.13569778	158.22856	143.45229	43.204517	74.830055	89.606331	31.625538	1.607	-1.605	1.607	-1.605	0.18357188	0.17943925	0.67892176	0.61552018	0.18538047	0.32107827	0.38447979	0.13569778	158.22856	143.45229	43.204517	74.830055	89.606331	31.625538	0.18357188	0.17943925	14.583333	5.2739224	2.0663266	9.9025354	3.5050738	1.3506896	1.6528151	39.795929	15.72207	7.5274048	3	0	0	0	14	40.700764	0	0	0	151.11061	34.129295	0	2.2174699	0	19.120686	10.999887	0	84.328949	18.868406	0	141.14548	0	0	7.33955	82.58654	0	0	12.7423	0	160.01389	19.120686	0	60.439999	0.78963286	233.05862	352.39542	2.6559999	5.6500063	-155.84889	-1002.1803	-65.45932	-9.9409904	9.9409904	-1.13992	69.165764	20.995825	2.2485285	39.47472	0.04357034	-3.865468	-0.93144935	3.8453825	0.17125629	5.7377095	37.226192	5.5564399	-156.17824	-994.80981	-83.412331	-9.8332796	9.8332796	-1.13029	0.82978141	2867.7417	3.2102754	5.183804	-144.90614	-982.70013	-85.610191	-10.01357	10.01357	-1.14698	466.6416	230.66573	235.97588	348.38403	118.25757	370.67984	378.7413	5.3101487	8.0614576	0.49431026	0.50568974	0.74657732	0.25342268	0.79435658	0.81163204	265.78796	1.1122873	0.12851585	3.2755661	1.2501254	1.1742612	250.17188
0	BrCc1c(C)c(C)c(CBr)c(CBr)c1CBr	205	7	0.42857143	0.75	4	2.5055296	7.7586503	392	29	6	30	42.884197	1.4294733	14	6	0.2	6	30	0	6	0.2	24	0	15.684271	7.8284273	9.4691343	3.9142137	1	477.85999	16	4	12	0	0	0	0	0	0	0	16	12.292529	8.2925291	7.6161208	4.7876935	0	0.54356444	5	76	2.9618089	0.62725347	-0.62725347	0.068684585	0.13824293	94.695328	0	0	0	0	0	0	50.746593	174.49939	0	0	0	0	0	1	0.70402282	0	0	0.29597718	0	319.94131	225.24599	0	0	94.695328	0	0.62800002	-0.62800002	0.62800002	-0.62800002	0.068471335	0.13853504	1	0.70402282	0	0	0.29597718	0	319.94131	225.24599	0	0	94.695328	0	0.068471335	0.13853504	14.0625	6.0743804	2.4882812	21.531981	9.5614519	3.9979541	12.867311	42.655102	20.464897	8.3370247	0	0	0	0	16	0	0	0	0	309.9762	0	0	6.9486399	0	0	0	0	19.113449	0	0	0	0	325.42014	8.7259998	0	0	0	19.113449	0	74.951736	0	250.4684	0	1.2209141	319.94131	391.39523	6.2179999	2.0025108	-136.31313	-780.86285	7.5331802	-9.5031404	9.5031404	-0.69839001	50.545376	4.3660965	-0.35882306	35.453087	0.026477316	-0.73326182	0.5994525	7.7338204	0.027542124	2.3664412	35.811909	1.9648539	-135.46326	-777.03876	17.269381	-9.81952	9.81952	-1.14803	0.1581077	5634.4004	3.4337883	2.2203701	-132.38354	-779.6283	6.7732201	-9.6920795	9.6920795	-1.3484	508.60587	152.48924	356.11664	508.60587	0	95.763245	223.64124	203.62738	127.878	0.2998181	0.7001819	1	0	0.18828577	0.43971425	317.29129	1.5474114	0.13183253	2.1786342	2.1656344	0.79103482	308.8125
0	S=C1NC(C)=C(C(=O)OCC)C(N1)c1ccccc1	205	9	0.44444445	0.80000001	5	2.8830462	8.2363415	666	29	6	35	58.221935	1.6634839	16	6	0.16666667	6	36	3	6	0.16666667	27	0	11.71245	8.6712084	6.5431118	4.1951408	0	276.35999	19	0	14	0	0	0	2	2	0	1	20	13.828063	9.7067423	9.130229	5.4342871	0	0.5023343	5.321928	94	2.0955958	1.5044457	-1.5044457	0.1946428	0.20729634	45.458492	54.428883	48.622536	0	0	14.708499	0	39.703896	61.274521	0	0	0	13.840703	2.503756	0.88931054	0.4182018	0.058260441	0.11068945	0.5817982	0.052429002	249.48833	117.32288	16.34446	31.052958	163.21841	14.708499	1.505	-1.5039999	1.505	-1.5039999	0.19468439	0.20744681	0.88931054	0.4182018	0.058260441	0.11068945	0.5817982	0.052429002	249.48833	117.32288	16.34446	31.052958	163.21841	14.708499	0.19468439	0.20744681	15.39	7.1358023	3.7616327	12.736567	5.8390999	3.0510001	3.9142153	42.012688	22.825312	7.7992868	2	0	0	2	11	44.951431	0	0	11.365152	171.03447	37.07843	0	1.91	36.0215	8.0299854	34.862103	20.926258	3.185575	5.9423227	0	88.215919	3.9819686	111.84406	7.7497401	34.862103	0	36.0215	13.109866	0	88.215919	28.956244	111.84406	82.449997	0.7603305	280.54129	363.47351	2.2460001	3.8551238	-141.42682	-947.97748	-26.24419	-8.8561497	8.8561497	-0.62875998	40.006489	5.8543792	-0.71494412	31.158478	0.005885245	-1.0886714	0.28629601	2.6992865	0.52538741	0.002166553	31.873421	3.5440485	-143.24281	-939.60291	-26.19449	-8.9852104	8.9852104	-0.52091998	0.2080977	2822.958	3.1960578	4.9476495	-130.20065	-926.80243	-23.266729	-8.8680401	8.8680401	-1.08508	505.65005	366.32181	139.32825	480.47601	25.174025	551.31433	209.54967	226.99356	341.76465	0.7244572	0.27554283	0.95021451	0.049785469	1.0903081	0.4144164	302.20947	1.0299931	0.21010911	2.4574101	2.2481244	1.1264193	268.3125
0	[S+2]([O-])([O-])(OCc1ccccc1O[S+2]([O-])([O-])c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	205	18	0.5	1	9	3.898747	9.778717	3582	53	18	47	89.832802	1.9113362	14	9	0.18367347	18	49	2	9	0.18367347	29	0	18.06171	10.63531	11.718693	5.823638	0	494.457	33	0	19	0	0	0	2	10	0	2	35	24.225405	12.656489	15.492838	8.3240643	0	0.3442024	6.129283	172	1.5154791	2.7185156	-2.7185156	0.10965984	0.10360654	80.960197	108.26031	23.025566	0	0	21.768305	0	2.2085397	49.019615	0	0	64.033043	77.752289	0	0.61699539	0.45199272	0.3320283	0.38300461	0.54800731	0.05097631	263.47424	193.01349	141.78534	163.55363	234.01439	21.768305	2.72	-2.7179999	2.72	-2.7179999	0.10955882	0.10375276	0.61699539	0.45199272	0.3320283	0.38300461	0.54800731	0.05097631	263.47424	193.01349	141.78534	163.55363	234.01439	21.768305	0.10955882	0.10375276	27.585306	11.823145	7.4921956	22.730478	9.6802826	6.1058154	6.6678019	58.795101	34.600899	11.459995	5	0	0	0	18	68.978142	0	0	0	230.39423	117.69038	0	3.4426	8.545414	110.51461	25.71171	101.87002	3.185575	3.1014678	0	211.71822	0	31.683182	11.26284	119.06002	8.545414	104.97148	8.4290028	5.513495	232.64447	0	17.166298	178.38	0.93426806	427.02789	529.2453	3.8959999	2.5868602	-287.20929	-2086.5886	-117.1771	-9.6360502	9.6360502	-2.16172	58.699986	11.802661	-14.824038	46.41666	0.020015297	-14.0616	1.8057297	5.0237937	2.4663434	-6.3688736	61.240696	2.7617981	-290.42239	-2067.2756	196.92776	-9.84445	9.84445	-2.60604	0.27066329	13094.51	5.1461253	2.6039517	-264.1687	-2030.9143	-141.23842	-9.6816797	9.6816797	-1.98541	705.49951	367.75742	337.7421	405.09332	300.40622	1000.3002	917.98303	30.015337	82.3172	0.52127242	0.47872761	0.5741936	0.4258064	1.417861	1.3011816	439.03348	1.2616214	0.079568982	4.3159261	2.5455232	1.2174352	391.92188
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N1CCCc2cc3CCCNc3cc12	205	7	0.42857143	0.75	4	2.5817959	9.1994591	1095	71	18	68	128.49791	1.8896751	22	8	0.11428571	18	70	6	8	0.11428571	46	0	23.18343	13.706742	12.85806	7.6712084	0	646.48199	46	0	24	0	0	0	8	14	0	0	48	34.291801	15.413485	21.614876	9.715476	0	0.26638746	6.5849624	232	0.00000000875	4.632257	-4.632257	0.067718484	0.075426959	90.968384	98.780136	17.238026	0	37.565384	13.399102	26.798204	51.477238	12.254904	0	0	0	203.86008	15.535081	0.47672105	0.49857193	0.38634306	0.52327895	0.50142807	0.13693592	270.71869	283.12729	219.39516	297.15784	284.74924	77.762688	4.631	-4.6279998	4.631	-4.6279998	0.067803927	0.075410545	0.47672105	0.49857193	0.38634306	0.52327895	0.50142807	0.13693592	270.71869	283.12729	219.39516	297.15784	284.74924	77.762688	0.067803927	0.075410545	40.429688	18.84083	11.255814	29.805708	13.78958	8.1967993	8.9349604	76.937447	32.906555	14.488342	2	0	0	4	20	0	0	0	11.365152	227.26924	274.09973	27.133842	4.6363401	50.770454	78.535202	0	342.4892	6.37115	37.736813	0	105.85911	37.736813	32.540836	15.62034	42.513699	50.770454	305.61005	16.858006	58.075481	181.33273	36.879158	0	339.44	0.92563015	567.87653	698.42365	5.04	3.9718945	-411.84189	-3163.4451	12.58921	-7.7534499	7.7534499	-2.60028	118.31548	29.589331	-34.7645	63.037121	0.11679551	-13.020378	4.2386522	7.966435	5.7621188	13.367141	97.80162	4.1650119	-413.01019	-3153.1746	75.856697	-8.1619301	8.1619301	-2.76829	0.62630838	51275.84	8.9059076	4.6262808	-371.85345	-3100.7622	-78.887169	-7.9591599	7.9591599	-2.5708799	1013.0181	521.90674	491.11133	505.52298	507.49506	2416.9502	2272.8633	30.795422	144.08693	0.51519984	0.48480016	0.49902663	0.50097334	2.3858905	2.2436552	595.9989	1.2770015	0.007402192	9.2210951	1.6324428	0.79334605	506.25
0	O=C(c1ccccc1)c1ccccc1N=Nc1ccccc1C(=O)c1ccccc1	205	15	0.46666667	0.875	8	3.6491156	9.5277395	2599	47	24	48	66.808121	1.3918358	18	6	0.11764706	24	51	3	7	0.13725491	24	0	16.10323	14.392304	9.5315294	8.4760675	0	390.44199	30	0	26	0	0	0	2	2	0	0	33	20.760939	17.346724	14.737184	12.265986	0	0.37824166	6.044394	154	1.3329334	1.8483045	-1.8483045	0.10562503	0.15505111	8.8341589	90.176048	0	16.917038	0	0	0	49.019615	171.56865	18.842079	0	0	27.133842	0	0.92906028	0.69691545	0.070939735	0.070939735	0.30308455	0	355.3576	266.56418	27.133842	27.133842	115.92725	0	1.848	-1.852	1.848	-1.852	0.10551948	0.15496761	0.92906028	0.69691545	0.070939735	0.070939735	0.30308455	0	355.3576	266.56418	27.133842	27.133842	115.92725	0	0.10551948	0.15496761	23.168043	11.743802	6.0810113	14.816137	7.383111	3.7769191	3.646306	61.566273	22.913727	11.928264	4	0	0	0	22	45.975922	0	0	0	293.38705	30.316141	0	6.5640001	0	11.375222	0	0	60.466732	33.326015	0	317.57733	0	5.513495	11.6809	47.724434	33.326015	0	12.7423	5.513495	317.57733	11.375222	0	58.860001	0.71118623	382.49142	549.00104	6.9380002	0.12955694	-200.64984	-1643.1699	105.09187	-9.27565	9.27565	-0.51384997	103.63188	6.8909411	1.2937121	66.22612	0.037438322	-2.3941998	1.8393692	5.4028144	0.13072392	23.235195	64.932411	0.34207746	-200.90273	-1633.3828	82.164146	-9.3492298	9.3492298	-0.51090002	0.023717711	5631.876	3.7979414	0.10512374	-184.98219	-1614.1625	85.582474	-9.33113	9.33113	-0.58042002	634.91504	331.66296	303.25208	581.15686	53.758217	612.91315	561.62286	28.410873	51.290287	0.52237374	0.47762623	0.91533005	0.084669933	0.96534669	0.8845638	422.23788	1.0125735	0.1597368	3.1694555	2.5107927	1.266739	385.59375
0	O=[N+]([O-])[O-].O=[N+](c1c[nH0][nH0]2C=CC=Cc21)c1c[nH0][nH0]2C=CC=Cc21	205	10	0.89999998	9	1	3.0305257	8.3880558	780	32	10	34	62.941711	1.8512268	10	2	0.055555556	10	36	6	2	0.055555556	20	0	12.089777	7.7735028	6.7122202	3.6547005	0	326.272	24	0	14	0	0	0	6	4	0	0	26	17.104084	9.3804693	11.575387	5.2996597	0	0.43739632	5.7004399	124	0.0000000179	2.1352379	-2.1352379	0.14506122	0.16719674	50.457355	51.884579	46.890934	0	0	0	13.399102	49.019615	24.509808	0	18.842079	0	0	50.896572	0.78981477	0.46834931	0.16638301	0.21018524	0.53165066	0.043802224	241.60437	143.26808	50.896572	64.295677	162.63197	13.399102	2.1359999	-2.135	2.1359999	-2.135	0.14513108	0.16721311	0.78981477	0.46834931	0.16638301	0.21018524	0.53165066	0.043802224	241.60437	143.26808	50.896572	64.295677	162.63197	13.399102	0.14513108	0.16721311	18.781065	8.5895061	4.4114585	12.098773	5.4167385	2.7394569	2.7306621	41.115929	17.40407	8.1237526	3	2	1	0	11	35.807602	33.931049	0	0	185.27971	43.763729	0	2.4366	4.9381223	46.112267	0	101.87002	5.513495	0	0	105.00145	69.71508	5.513495	8.8364401	9.2331104	41.81728	101.87002	5.513495	5.513495	105.00145	69.71508	0	118.61	0.85929871	305.90005	379.69568	0.99000001	30.363834	-192.54974	-1211.6677	230.29269	-8.7316198	8.7316198	-3.2604401	63.773544	18.897831	1.1715232	32.712978	0.1208239	-83.875893	-2.4757109	4.6506567	20.744934	9.8669653	31.541456	33.969456	-192.97028	-1196.332	207.57695	-7.7913899	7.7913899	-3.58465	8.4997816	6712.0923	4.535645	29.94421	-171.30632	-1178.2408	153.26418	-8.8341303	8.8341303	-3.1429	548.04431	292.20938	255.83492	424.3739	123.67038	624.15924	546.20752	36.374466	77.951691	0.53318572	0.46681431	0.77434236	0.22565764	1.1388847	0.99664855	321.62302	1.1990472	0.065227546	4.1018753	1.5019664	1.047606	272.10938
0	O=C1N=C(N=C=2C=CC=CC1=2)C(=NNc1cc(C)ccc1C)C#N	205	12	0.5	1	6	3.3945031	8.8723526	1403	38	6	38	59.449986	1.5644733	14	6	0.15000001	6	40	7	7	0.175	26	1	13.238555	10.541451	7.3347559	5.3153839	0	316.34399	24	0	18	0	0	0	5	1	0	0	26	17.104084	12.275657	11.579719	7.3457718	0	0.43739632	5.7004399	124	1.5412815	1.7151718	-1.7151718	0.16786312	0.15420298	32.291866	32.066242	20.299505	15.318564	11.190562	12.949531	0	78.677147	55.719166	0	42.404037	0	13.566921	0	0.88009858	0.60533303	0.043140322	0.11990139	0.394667	0.076761074	276.77652	190.36726	13.566921	37.707016	124.11627	24.140093	1.716	-1.715	1.716	-1.715	0.16783217	0.15393586	0.88009858	0.60533303	0.043140322	0.11990139	0.394667	0.076761074	276.77652	190.36726	13.566921	37.707016	124.11627	24.140093	0.16783217	0.15393586	18.781065	8.5895061	4.6011772	12.22535	5.4763813	2.8898716	2.7896118	47.317101	20.222898	9.0660744	5	0	0	1	13	52.095604	0	0	9.4210396	196.40149	44.238747	0	2.748924	0	29.763206	23.862217	47.661102	6.37115	53.41964	0	123.50229	0	69.408775	9.4256697	23.862217	81.293419	0	26.158472	20.644976	123.50229	11.874978	66.652031	89.970001	0.74349177	314.48355	425.48419	3.743	5.1083255	-166.83836	-1124.6897	163.25783	-8.6908598	9.1015301	-6.19485	118.45318	16.460037	2.5374262	53.90963	0.010545922	-5.9502215	-0.75988865	42.284576	38.752308	6.5482788	51.372204	4.8846455	-167.08037	-1122.1511	127.39504	-8.9149599	9.08039	-6.1470199	0.49322996	5475.5664	4.1603966	5.5714889	-149.55615	-1094.4979	135.76695	-8.8406096	9.1676302	-6.2447701	589.57935	301.06281	288.51654	534.05396	55.525436	516.62378	494.80588	12.546265	21.817907	0.51064003	0.48935997	0.90582198	0.094178051	0.87625825	0.83925235	338.83719	1.0458193	0.06950096	4.144587	1.9109516	1.092639	302.48438
0	O=COC1CCC2(C)C(CCC3C4CCC(O)(C#Cc5ccccc5)C4(C)CCC32)C1	205	17	0.47058824	0.8888889	9	3.6782694	9.5938435	2686	62	6	67	80.949852	1.2082068	36	7	0.098591551	6	71	1	8	0.11267605	63	1	18.978523	17.714813	12.292487	11.361773	0	420.59299	31	0	28	0	0	0	0	3	0	0	35	21.692024	18.984917	14.894744	12.779388	0	0.37643659	6.129283	178	1.2836571	1.9706202	-1.9706202	0.12654729	0.19078667	121.63935	30.497244	4.2653861	0	35.079037	0	0	102.82162	105.87705	0	0	0	13.566921	10.271297	0.86105007	0.54841292	0.056219835	0.13894992	0.45158708	0.082730077	365.10065	232.5369	23.838217	58.917252	191.48102	35.079037	1.972	-1.971	1.972	-1.971	0.12626775	0.19076611	0.86105007	0.54841292	0.056219835	0.13894992	0.45158708	0.082730077	365.10065	232.5369	23.838217	58.917252	191.48102	35.079037	0.12626775	0.19076611	22.775511	8.6522636	3.7686269	19.519621	7.3754058	3.1997921	4.6440363	75.690552	42.22945	12.283071	2	0	0	1	28	13.566921	0	0	0	359.56247	2.503756	13.566921	5.353508	25.385227	0	63.533829	34.061146	20.82876	0	0	88.215919	169.81564	66.652031	12.09338	34.862103	25.385227	17.643185	43.71537	0	258.03159	0	88.855103	46.529999	0.67915732	424.01791	619.28656	7.4000001	3.7374256	-218.59799	-1961.0509	-69.545471	-9.2684202	9.2684202	-0.17732	461.42743	230.40631	-0.47757676	125.21777	0.122276	-6.3877559	-0.048521806	80.674103	0.16145766	25.666433	125.57316	4.376647	-219.18692	-1928.8655	-40.60107	-9.2013903	9.2013903	-0.30969	0.51134366	10260.148	4.9390769	3.6528769	-206.09888	-1950.0688	-71.19001	-9.4206495	9.4206495	-0.2622	706.75165	481.95288	224.79877	590.31476	116.4369	950.41107	443.07837	257.15411	507.3327	0.68192679	0.31807321	0.83525062	0.1647494	1.3447596	0.62692231	457.13751	0.96324748	0.079625666	4.0362415	2.4295006	1.1389474	436.64062
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1)c1cccc([N+](=O)[O-])c1	205	12	0.5	1	6	3.3452842	8.7404003	1215	35	17	34	62.706989	1.8443232	11	3	0.081081077	17	37	1	3	0.081081077	19	0	12.603599	8.2735023	7.7856693	4.2707257	0	325.35199	23	0	15	0	0	0	5	2	0	1	26	15.811191	9.828063	11.220346	6.1161566	0	0.46357921	5.7004399	126	1.379488	1.6828357	-1.6828357	0.16151397	0.15350838	26.718348	46.681892	13.741035	11.190562	13.166624	6.6995511	0	2.2085397	105.54494	18.842079	0	3.8753545	33.931049	0	0.7959215	0.58174795	0.13378063	0.2040785	0.41825202	0.070297867	224.9274	164.40196	37.806404	57.672577	118.19801	19.866175	1.684	-1.683	1.684	-1.683	0.16152018	0.15329768	0.7959215	0.58174795	0.13378063	0.2040785	0.41825202	0.070297867	224.9274	164.40196	37.806404	57.672577	118.19801	19.866175	0.16152018	0.15329768	16.467455	7.0869246	3.3833141	12.116801	5.1359396	2.4237344	2.7057025	43.738724	18.201277	8.6417694	2	0	0	1	14	18.842079	0	0	9.4210396	179.15779	64.987785	0	3.0688	0	60.076431	0	50.935009	3.185575	0.69307917	0	164.30215	2.3471277	34.976288	8.6625099	7.0856161	35.102585	51.628086	5.5327024	26.158472	158.78867	0	32.21954	88.559998	0.84049904	282.59998	387.09384	3.582	9.8971653	-170.5954	-1118.3777	186.59201	-8.8479605	8.8479605	-1.27482	61.840721	11.478863	-0.46647692	38.212059	0.048274208	-6.4013882	-0.35465339	5.6682034	0.355878	6.7879725	38.678535	9.440238	-172.39255	-1114.5667	141.48845	-9.5005999	9.5005999	-1.39048	1.4230853	5156.1357	3.9809382	9.8893661	-152.84094	-1085.0835	147.84081	-9.2866898	9.2866898	-1.4423	532.27765	246.09573	286.18188	432.82101	99.456627	414.4252	481.64413	40.086166	67.218918	0.46234468	0.53765529	0.81314898	0.18685102	0.77858847	0.90487391	309.94458	1.1493365	0.13409413	3.6200893	1.5026469	1.3256356	283.07812
0	S(C)c1[nH0][nH0](c(N)c1C(=O)OCC)C(=O)NNc1ccccc1	205	13	0.46153846	0.85714287	7	3.4191358	8.7441435	1280	34	11	40	73.722755	1.843069	17	11	0.2682927	11	41	2	11	0.2682927	28	0	13.515125	8.5938578	8.0154505	3.3677905	1	335.388	23	0	14	0	0	0	5	3	0	1	24	16.819626	9.7067423	11.078918	4.5236034	0	0.43892586	5.5849624	112	1.8814009	2.3165336	-2.3165336	0.15492706	0.1344969	32.291866	44.808994	39.31274	17.238026	0	14.708499	17.440542	63.981224	36.764713	19.760618	9.4210396	17.442276	24.093395	2.503756	0.77576303	0.51201755	0.12961629	0.22423694	0.48798245	0.094620652	263.57922	173.96703	44.039425	76.188469	165.80067	32.14904	2.3139999	-2.3169999	2.3139999	-2.3169999	0.15514261	0.13465689	0.77576303	0.51201755	0.12961629	0.22423694	0.48798245	0.094620652	263.57922	173.96703	44.039425	76.188469	165.80067	32.14904	0.15514261	0.13465689	19.326389	9.4746094	4.9886622	15.439127	7.4863977	3.909148	5.0253673	46.781483	26.01652	8.8166456	3	0	0	3	10	36.554882	0	0	36.584568	183.86307	61.218525	0	1.7207	50.785416	48.903229	10.999887	20.926258	27.047791	32.81308	0	88.215919	0	94.492439	8.8372297	58.724319	18.439579	19.010136	3.185575	22.972897	121.11311	33.501678	97.236732	111.27	0.81230605	339.7677	412.88379	2.368	2.9932067	-182.74266	-1225.5145	9.1949396	-8.4369297	8.4369297	-0.24338999	52.235298	14.397416	-1.8157939	32.925964	0.038841911	-1.6446636	0.064978473	2.90394	1.2128407	1.9041573	34.74176	3.0922132	-184.74396	-1226.3003	-25.458521	-9.2771702	9.2771702	-0.31603	0.15657057	5923.4717	4.2025647	2.9180169	-164.65637	-1193.2427	-16.317209	-8.8336496	8.8336496	-0.66648	589.09247	360.92126	228.17123	498.9393	90.153198	835.17181	528.67273	132.75003	306.49905	0.61267334	0.38732666	0.84696257	0.15303743	1.417726	0.8974359	349.15677	1.1072336	0.028099323	4.3966141	1.8883404	0.73699796	302.90625
0	Brc1ccc([N+](=O)[O-])c2c(cccc12)C=NNc1ccc([N+](=O)[O-])cc1	205.2	13	0.46153846	0.85714287	7	3.5752003	9.0822916	1831	42	16	37	69.20916	1.8705178	11	5	0.12820514	17	39	3	6	0.15384616	19	0	14.712098	9.2735023	8.1560392	5.2647429	0	415.203	26	1	17	0	0	0	4	4	0	0	28	18.681435	11.112519	12.469234	7.5075679	0	0.41210872	5.8073549	134	1.4931409	1.7461954	-1.7461954	0.16001746	0.14793852	50.133549	69.664383	0	8.6190128	0	13.399102	0	80.389565	36.764713	0	3.8753545	9.4210396	67.862099	0	0.73338854	0.58305192	0.22721726	0.26661146	0.41694805	0.0393942	249.44658	198.31276	77.283134	90.682236	141.81606	13.399102	1.747	-1.7460001	1.747	-1.7460001	0.15970235	0.14776632	0.73338854	0.58305192	0.22721726	0.26661146	0.41694805	0.0393942	249.44658	198.31276	77.283134	90.682236	141.81606	13.399102	0.15970235	0.14776632	20.727041	9.4674559	5.0934258	15.61644	7.0463462	3.7577958	4.2322631	47.912724	16.487276	9.7057199	1	0	0	1	17	9.4210396	0	0	9.4210396	223.1347	87.960747	0	4.9380002	0	32.05946	17.214357	101.87002	3.185575	16.663008	0	166.98969	0	54.224335	10.33395	14.171232	16.663008	101.87002	3.185575	34.359505	158.78867	0	63.168449	116.03	0.93935454	340.12881	442.00882	5.8150001	9.87537	-207.35295	-1363.9875	135.67703	-9.1118898	9.1118898	-1.83884	102.44411	17.16066	-4.084969	56.249138	0.089720629	-8.9298553	1.54442	7.782609	0.33914971	19.617559	60.334106	9.8798895	-207.42894	-1357.783	147.18596	-9.4677696	9.4677696	-1.8884	2.0072546	9547.0527	4.7951746	10.04499	-188.73315	-1332.6241	108.33472	-9.3580399	9.3580399	-1.94151	587.70599	266.1441	321.56192	426.86234	160.84367	464.95374	561.44714	55.417831	96.493393	0.45285243	0.54714757	0.72631949	0.27368048	0.79113317	0.9553197	353.59436	1.3001121	0.074070923	3.9476099	1.6443186	1.0743805	319.35938
0	O=C(N)NN=C1C(=CO)C2CCC1(C)C2(C)C	205.5	7	0.42857143	0.75	4	2.7023509	7.9000521	471	30	0	36	55.63224	1.5453399	19	7	0.1891892	0	37	3	9	0.24324325	34	0	10.44894	8.0689144	5.8260388	4.3778272	0	237.30299	17	0	12	0	0	0	3	2	0	0	18	12.844935	8.4307213	7.842371	4.6640668	0	0.54234898	5.1699252	94	2.2033002	1.645427	-1.645427	0.20279905	0.22309203	80.428825	10.964937	0	25.857038	10.324173	0	17.440542	17.402626	56.243034	0	9.4210396	17.442276	0	14.418659	0.77062041	0.44212604	0.12256885	0.22937958	0.55787396	0.10681072	200.3175	114.92764	31.860935	59.625648	145.01552	27.764715	1.649	-1.646	1.649	-1.646	0.202547	0.22296476	0.77062041	0.44212604	0.12256885	0.22937958	0.55787396	0.10681072	200.3175	114.92764	31.860935	59.625648	145.01552	27.764715	0.202547	0.22296476	13.432098	4.2806182	1.7777778	11.418532	3.5993884	1.481897	2.4176311	38.693066	21.728933	6.3763881	3	0	0	3	10	22.987961	0	0	27.163528	146.31789	24.140093	13.566921	1.9087	50.785416	7.5867038	0	25.385227	4.4107962	19.848583	0	19.701038	37.736813	123.84026	6.5477901	23.862217	16.663008	47.68425	3.185575	32.897186	57.437847	7.5867038	99.978043	87.709999	0.73547727	259.94315	322.6517	0.75199997	3.8742898	-132.65828	-856.64136	-39.191811	-9.1692801	9.1692801	0.16667999	435.64291	307.83871	-4.960104	74.368813	0.18508521	-6.187139	-7.4582868	51.425945	1.0069475	9.6841259	79.248627	4.6351423	-132.91583	-864.70215	55.040791	-6.2650399	6.2650399	-2.4983699	0.51994574	2081.2656	2.9615028	1.9570838	-120.92272	-862.16125	-48.857719	-9.3853102	9.3853102	0.18982001	444.24753	313.03537	131.21216	325.72379	118.52373	516.19531	215.97522	181.82321	300.22009	0.70464176	0.29535821	0.73320341	0.26679659	1.1619543	0.48615962	262.0647	1.0435919	0.32136703	2.3318405	1.6551049	1.3219028	227.39062
0	Oc1c(cc(cc1C(C)(C)C)C(=NC)NC)C(C)(C)C	205.5	7	0.42857143	0.75	4	2.7565753	8.40452	734	33	6	48	61.985394	1.2913624	28	13	0.27083334	6	48	1	14	0.29166666	41	0	14.049128	12.6547	7.0491276	5.4047008	0	276.42398	20	0	17	0	0	0	2	1	0	0	20	15.715178	13.300965	9.018404	6.2103434	0	0.4689956	5.321928	102	3.0543003	1.4708974	-1.4708974	0.14775787	0.25326329	151.05518	16.989292	11.190562	8.6190128	10.324173	0	0	28.926888	112.48607	0	0	0	5.6825762	7.9044313	0.93229711	0.43887183	0.038470685	0.067702882	0.56112814	0.029232193	329.267	154.99995	13.587008	23.91118	198.17822	10.324173	1.474	-1.47	1.474	-1.47	0.14721845	0.2537415	0.93229711	0.43887183	0.038470685	0.067702882	0.56112814	0.029232193	329.267	154.99995	13.587008	23.91118	198.17822	10.324173	0.14721845	0.2537415	18.049999	6.405827	4.25	15.189279	5.3384519	3.5167279	4.0543618	51.592205	32.589794	8.4119148	2	0	0	2	15	5.6825762	0	0	5.6825762	282.49222	19.649082	13.566921	3.5829999	43.395977	2.3279202	0	0	9.5567245	82.579903	0	35.286369	0	205.19952	8.7027502	0	42.170757	18.01075	14.800153	0	35.286369	2.3279202	265.75046	44.619999	0.64008945	353.17819	431.85214	4.349	1.7196529	-142.95457	-1105.3217	-25.72242	-8.7802896	8.7802896	0.092110001	85.16478	13.805257	-1.6083634	47.836876	0.005107406	4.9231787	1.172994	9.1716833	0.18728572	13.172865	49.445236	2.0519814	-143.38062	-1091.5424	1.45719	-9.2116098	9.2116098	-0.28231999	0.459362	3183.7686	3.3937738	0.95002055	-132.90971	-1086.6401	-42.13549	-8.7991104	8.7991104	0.05821	562.68097	443.85245	118.82853	542.66888	20.012085	654.23853	174.67793	325.02393	479.56058	0.78881723	0.21118277	0.96443439	0.035565596	1.1627166	0.31043866	347.84299	0.88305557	0.14453836	2.8508954	2.554126	1.0838591	313.03125
0	Clc1ccc(cc1)c1oc(cc1)C=C1C(=O)CC(C)(C)CC1=O	205.5	13	0.46153846	0.85714287	7	3.4457119	8.7229471	1283	34	11	40	57.924744	1.4481187	17	4	0.095238097	11	42	3	5	0.11904762	28	0	13.814303	11.455666	7.857058	6.4736147	1	328.79498	23	0	19	1	0	0	0	3	0	0	25	16.61252	12.905413	10.838137	8.2895899	0	0.45137304	5.643856	124	1.5029162	1.4831758	-1.4831758	0.11268485	0.30705103	66.784775	32.066242	16.917038	16.917038	0	0	0	85.784325	67.077301	0	0	0	27.133842	2.503756	0.90596741	0.57902384	0.094032593	0.094032593	0.42097619	0	285.54672	182.49922	29.637598	29.637598	132.68509	0	1.4859999	-1.484	1.4859999	-1.484	0.11238223	0.30660376	0.90596741	0.57902384	0.094032593	0.094032593	0.42097619	0	285.54672	182.49922	29.637598	29.637598	132.68509	0	0.11238223	0.30660376	17.811199	7.0869246	4.3456788	13.6913	5.3776736	3.2653387	3.2011888	49.361481	22.836519	9.0923586	2	0	0	0	16	27.133842	0	0	0	239.61212	36.337833	0	4.9678998	0	11.375222	47.724434	0	5.4488211	12.692922	0	117.99411	55.379993	105.80067	9.0500002	57.231777	0	0	8.6343956	12.135002	143.59592	29.018406	105.80067	47.279999	0.76476943	315.18433	429.92694	3.9189999	3.4089255	-173.44106	-1150.2799	-39.394909	-8.6653996	8.6653996	-1.20919	53.333328	9.6358757	-3.6963882	33.905399	0.13526703	-4.4289961	0.26988581	3.9163604	0.13713145	5.4705429	37.601788	4.0673294	-172.97467	-1139.0597	-47.234531	-8.77143	8.77143	-1.11339	1.1836256	7206.4214	4.6816316	2.9627705	-160.85469	-1129.7145	-54.404369	-8.6864901	8.6864901	-1.21179	571.35327	305.69519	265.65808	514.59131	56.761967	454.26303	394.23657	40.037113	60.026466	0.5350371	0.4649629	0.90065348	0.099346541	0.7950651	0.69000494	343.07874	1.0618064	0.034787174	4.4390941	1.4031425	0.82794964	309.65625
0	O=C1NC(C)=C(C(=O)OCC)C(N1)c1occc1	205.5	8	0.5	1	4	2.7927694	8.0803223	570	26	5	32	53.677483	1.6774213	14	6	0.18181819	5	33	3	6	0.18181819	25	0	10.149501	7.5165076	5.619348	3.2397988	0	250.254	18	0	12	0	0	0	2	4	0	0	19	13.120955	8.2925291	8.630229	4.0260386	0	0.52150291	5.2479277	90	2.0970852	2.0260575	-2.0260575	0.15848079	0.2296935	32.291866	56.991646	15.869866	17.238026	0	14.708499	17.440542	62.005161	0	0	0	13.566921	13.566921	5.2812943	0.74066526	0.37925777	0.1302018	0.25933477	0.6207422	0.12913297	184.39658	94.420296	32.415134	64.564178	154.54045	32.14904	2.026	-2.026	2.026	-2.026	0.15844028	0.22951628	0.74066526	0.37925777	0.1302018	0.25933477	0.6207422	0.12913297	184.39658	94.420296	32.415134	64.564178	154.54045	32.14904	0.15844028	0.22951628	14.409972	6.43787	3.3217993	10.877164	4.7721872	2.4294062	2.8837702	35.863102	22.372898	6.4944868	2	0	0	2	8	27.133842	0	0	11.365152	143.45892	52.314625	0	1.5661	36.0215	12.57542	34.862103	20.926258	5.4488211	15.449669	0	55.192799	3.9819686	90.514244	6.2560401	68.231667	0	36.0215	15.373112	0	55.192799	33.501678	66.652031	80.57	0.78744859	248.96074	317.80359	0.43900001	3.5571442	-148.4556	-918.87408	-97.509499	-9.3461905	9.3461905	-0.14045	20.479202	7.9931111	-7.2095428	9.8532887	0.15776603	-6.0193853	0.20257965	0.92943072	0.78177923	1.3430263	17.062832	3.3434505	-148.95773	-912.72308	-116.84787	-9.3386402	9.3386402	-0.25854	0.80172718	2115.3345	2.9073613	3.3726385	-135.99846	-898.86676	-117.91309	-9.1939096	9.1939096	-0.26798999	448.83951	313.80164	135.03787	352.52621	96.313301	635.76215	273.58673	178.76378	362.17542	0.69913995	0.30086002	0.78541708	0.21458293	1.4164575	0.60954243	269.43805	1.0785357	0.1677493	2.3029475	2.1496985	0.94322306	232.03125
0	O=[N+]([O-])c1ccc(NN=CC=CC=C(C)C)c([N+](=O)[O-])c1	205.5	13	0.46153846	0.85714287	7	3.5191009	8.4468317	1118	27	6	35	62.116219	1.7747492	14	8	0.22857143	6	35	5	11	0.31428573	24	0	11.516086	8.0414515	5.9360251	4.0267091	0	290.27899	21	0	13	0	0	0	4	4	0	0	21	15.828063	9.2591486	9.9135914	5.5292754	0	0.45371634	5.3923173	96	2.2726829	1.7707912	-1.7707912	0.16760693	0.14588241	54.593136	50.168674	6.6995511	8.6190128	0	13.399102	0	62.005161	26.718348	0	3.8753545	9.4210396	67.862099	0	0.70107532	0.55999857	0.25475594	0.29892468	0.4400014	0.044168767	212.67924	169.882	77.283134	90.682236	133.47948	13.399102	1.768	-1.77	1.768	-1.77	0.16798642	0.14576271	0.70107532	0.55999857	0.25475594	0.29892468	0.4400014	0.044168767	212.67924	169.882	77.283134	90.682236	133.47948	13.399102	0.16798642	0.14576271	19.047619	9.9039783	7.1999998	13.328912	6.7953014	4.8654866	4.3130465	39.823101	18.476898	7.5429649	1	0	0	1	12	9.4210396	0	0	9.4210396	184.23198	87.960747	0	3.4231	0	32.05946	17.214357	101.87002	0	19.848583	0	105.85911	0	74.922272	8.0436497	14.171232	16.663008	101.87002	3.185575	26.158472	105.85911	0	83.866386	116.03	0.80453861	303.36148	360.80182	3.506	9.081027	-171.64015	-1013.9695	91.209747	-8.9274502	8.9274502	-1.66055	56.27409	16.237665	-9.4255772	37.164284	0.000627128	-9.9438705	1.6477536	3.64623	2.4593852	-2.4224682	46.589859	8.1167183	-172.06393	-1007.9437	113.75485	-9.2461205	9.2461205	-1.7450401	1.0773267	6101.9575	4.5848675	8.7528677	-154.90198	-989.0376	60.015469	-8.9870596	8.9870596	-1.7062	546.44818	279.82339	266.62479	375.41104	171.03712	494.72778	471.92587	13.198619	22.801908	0.51207674	0.48792326	0.68700212	0.31299791	0.90535164	0.86362416	307.99808	1.0852818	0.004485468	4.6432467	1.5787656	0.3109751	267.46875
0	FC(F)(F)C(=O)C(=NNc1cccc([N+](=O)[O-])c1)C(=O)C	205.5	10	0.5	1	5	3.2278121	8.4915562	988	30	6	29	61.317924	2.1144114	8	7	0.24137931	6	29	4	8	0.27586207	19	0	10.470715	6.309401	5.332531	3.0713673	1	303.19598	21	0	11	0	3	0	3	4	0	0	21	16.206743	7.2151785	9.6249161	4.1656852	0	0.45371634	5.3923173	102	2.5467763	2.0423493	-2.0423493	0.22382557	0.1422728	62.753193	21.089579	0	23.777084	0	15.158071	9.0455017	12.254904	12.254904	0	49.022301	0	61.064888	0	0.67994773	0.50520527	0.22920498	0.32005227	0.49479476	0.090847284	181.15196	134.597	61.064888	85.268463	131.82343	24.203573	2.043	-2.043	2.043	-2.043	0.22369064	0.14243759	0.67994773	0.50520527	0.22920498	0.32005227	0.49479476	0.090847284	181.15196	134.597	61.064888	85.268463	131.82343	24.203573	0.22369064	0.14243759	19.047619	8.0222225	5.9504132	13.514905	5.5855327	4.083066	3.5946641	32.873344	16.186657	6.4343562	3	0	0	1	10	36.554882	0	0	9.4210396	141.44186	70.946739	0	2.0831001	0	46.86533	47.724434	50.935009	0	16.663008	0	70.572739	0	83.719849	6.5897102	54.810047	61.543346	58.694523	0	23.401724	70.572739	14.131969	33.326015	104.35	0.97293824	266.42044	311.62924	1.9137599	6.2604952	-211.26839	-1154.1177	-144.38408	-9.7342596	9.7342596	-1.57034	54.924545	11.164331	-1.3627896	32.039062	0.004360909	-5.1025205	1.1500012	2.3604057	3.7151101	8.2063837	33.401852	6.915813	-210.86375	-1146.4303	-128.85191	-9.7425404	9.7425404	-1.6318001	1.3855284	4026.0813	3.6440098	6.7073121	-191.02815	-1116.6866	-167.65514	-9.5741997	9.5741997	-1.63313	478.67792	190.93169	265.18207	331.15839	147.51953	390.07346	541.76697	74.250381	151.69353	0.398873	0.55398852	0.69181883	0.3081812	0.81489754	1.1317986	272.03586	1.3090835	0.034923337	3.2892306	1.7740299	0.6146844	231.60938
0	Clc1ccc(NC(=O)N)cc1	205.5	7	0.42857143	0.75	4	2.5872664	6.5690522	166	11	6	18	33.75568	1.8753157	7	3	0.16666667	6	18	1	3	0.16666667	11	0	6.4288931	3.809401	3.3811133	1.8213673	0	170.599	11	0	7	1	0	0	2	1	0	0	11	8.2675848	4.5604777	5.1815405	2.6329932	0	0.68403846	4.4594316	50	2.2054572	1.1477093	-1.1477093	0.27703682	0.30648145	11.219297	17.061544	0	25.857038	0	0	17.440542	49.019615	29.581947	0	0	13.566921	0	6.7880106	0.77837104	0.58027118	0.11935931	0.22162895	0.41972885	0.10226963	132.73944	98.956497	20.354931	37.795475	71.578423	17.440542	1.146	-1.147	1.146	-1.147	0.27748692	0.30688754	0.77837104	0.58027118	0.11935931	0.22162895	0.41972885	0.10226963	132.73944	98.956497	20.354931	37.795475	71.578423	17.440542	0.27748692	0.30688754	9.090909	4.1326532	3.2653062	7.538136	3.3559635	2.6024599	2.2997916	22.169552	9.0304489	4.3896341	1	0	0	2	6	13.566921	0	0	23.425066	97.33567	24.140093	0	1.8569	32.897186	22.840708	0	0	0	0	0	74.073341	0	65.767609	4.4998102	23.862217	0	0	0	57.165291	70.572739	4.8299561	39.148643	55.119999	0.84709769	170.53491	201.39235	1.077	4.7378817	-91.089592	-397.79437	-15.08451	-8.75881	8.75881	0.11645	20.501314	4.9042668	-7.6986198	10.599089	0.0000359	-4.7192202	0.31501541	1.3468133	0.50465149	3.3360937	18.297709	4.7186952	-90.407768	-395.19537	-12.98497	-8.9584904	8.9584904	-0.17366	0.51161933	1399.7589	2.8644311	4.3164477	-81.178078	-383.65002	-18.456129	-8.6267405	8.6267405	-0.00102	343.21564	167.75201	175.46364	285.40326	57.812393	192.2438	201.25679	7.7116241	9.0129852	0.48876563	0.51123434	0.83155662	0.16844335	0.56012541	0.58638585	176.94426	1.1201739	0.00000703	2.5246885	1.3159618	0.006695907	152.29688
0	OC1CCC2(C)C3CCC4=C(CCC4(C)C(O)C)C3CCC2(C)C1	206	11	0.45454547	0.83333331	6	3.1208899	8.8899813	1171	53	0	60	68.188637	1.1364774	36	7	0.11111111	0	63	1	7	0.11111111	62	0	16.067789	15.173362	10.297421	9.7810221	0	332.52798	24	0	22	0	0	0	0	2	0	0	27	17.328062	15.328063	11.21178	10.057079	0	0.44886449	5.7548876	144	1.6227258	1.5402526	-1.5402526	0.13621219	0.25435278	136.49236	18.34063	0	0	20.648346	0	0	97.059494	60.66011	0	0	0	0	15.535081	0.89624411	0.49680755	0.04454682	0.10375592	0.50319242	0.059209097	312.55258	173.25468	15.535081	36.183426	175.48132	20.648346	1.5420001	-1.539	1.5420001	-1.539	0.13618676	0.25471085	0.89624411	0.49680755	0.04454682	0.10375592	0.50319242	0.059209097	312.55258	173.25468	15.535081	36.183426	175.48132	20.648346	0.13618676	0.25471085	17.415638	5.4972839	2.2642014	16.839691	5.3074331	2.1836259	3.7239804	64.328545	39.355453	9.6793299	2	0	0	2	22	0	0	0	0	285.66144	0	27.133842	4.8413	50.770454	0	12.937299	0	8.8215923	6.37115	0	0	169.81564	133.30406	9.7567596	0	50.770454	8.8215923	19.308449	0	169.81564	0	133.30406	40.459999	0.65600783	348.73602	506.89639	3.862	1.4825296	-171.5368	-1544.7941	-133.65335	-8.9963503	8.9963503	0.99435002	94.936676	21.085958	-0.74322063	49.722576	0.050356295	-4.1049857	0.6918059	12.815158	0.10305874	10.570823	50.465794	0.82628447	-172.06865	-1522.5928	-71.530144	-9.4965	9.4965	0.53276002	0.20981039	4883.3696	3.8321784	1.7523304	-162.67967	-1529.1832	-128.69508	-9.1732302	9.1732302	0.87107003	555.8028	424.93265	130.87015	473.9447	81.858093	655.24615	201.40916	294.0625	453.83698	0.76453853	0.23546149	0.85272098	0.14727902	1.1789184	0.36237523	374.02011	0.91440195	0.133141	3.4808946	1.5949147	1.270126	363.65625
0	o1[nH0]c2c(c([nH0][nH0]c2c2ccc(C)cc2)c2ccccc2)c1C	206	12	0.5	1	6	3.2347529	8.7592163	1143	38	21	38	55.352375	1.4566414	15	4	0.097560972	22	41	0	4	0.097560972	19	0	12.946041	11.196153	7.4895697	6.2320509	0	301.349	23	0	19	0	0	0	3	1	0	0	26	15.811191	12.982763	11.237184	8.6041899	0	0.46357921	5.7004399	126	1.474697	1.3315222	-1.3315222	0.10821681	0.26932365	30.009396	40.597015	28.557173	0	0	0	0	37.495354	123.38794	18.842079	0	0	0	5.9023595	0.97927481	0.65180266	0.020725209	0.020725209	0.34819737	0	278.88895	185.62773	5.9023595	5.9023595	99.163582	0	1.331	-1.33	1.331	-1.33	0.10818933	0.26992482	0.97927481	0.65180266	0.020725209	0.020725209	0.34819737	0	278.88895	185.62773	5.9023595	5.9023595	99.163582	0	0.10818933	0.26992482	16.467455	7.0869246	3.2544379	10.863925	4.5781937	2.0689692	2.1624846	47.543896	19.634106	9.0763941	3	0	0	0	15	29.727341	0	0	0	209.92751	34.459534	0	4.5686402	0	52.922611	0	0	8.6343956	9.7341213	0	175.39041	0	66.652031	8.9945002	9.7341213	52.922611	0	8.6343956	16.601746	158.78867	0	66.652031	51.810001	0.72053558	284.79132	418.22916	5.18153	3.3974586	-155.04288	-1078.8215	146.59081	-8.8515902	8.8515902	-1.47258	80.239082	22.713078	-0.71513873	42.746025	0.028234864	-2.3787167	-4.6577878	10.299319	0.19513644	9.1102104	43.461163	3.5450492	-155.30775	-1073.5763	105.10986	-8.9616404	8.9616404	-1.49731	0.40350404	4733.9521	3.9634836	3.6381643	-141.27852	-1054.0231	130.37097	-8.9775801	8.9775801	-1.58462	549.09882	301.94586	247.15295	532.25708	16.841722	401.88995	328.71344	54.792912	73.176521	0.5498935	0.4501065	0.9693284	0.030671569	0.73190826	0.59864163	325.00162	1.0032426	0.038687538	4.3148274	1.560688	0.84868979	300.375
0	BrC(CC12OC(=O)C(C)(CC1)C2(C)C)c1ccccc1	206	9	0.44444445	0.80000001	5	2.9485381	8.359973	745	38	6	41	55.934097	1.3642462	21	6	0.13953489	6	43	1	6	0.13953489	36	0	13.86588	11.085422	8.1645327	6.4182673	1	337.25699	20	1	17	0	0	0	0	2	0	0	22	14.596012	11.888906	9.3239155	7.4074135	0	0.49991596	5.4594316	116	1.7653805	1.2135968	-1.2135968	0.22186421	0.25340092	68.246178	21.326929	0	0	0	14.708499	0	47.060158	142.39473	0	0	0	13.566921	2.503756	0.90065056	0.66339833	0.051873162	0.099349469	0.33660167	0.047476303	279.02798	205.52556	16.070677	30.779177	104.28161	14.708499	1.216	-1.214	1.216	-1.214	0.22121711	0.25370675	0.90065056	0.66339833	0.051873162	0.099349469	0.33660167	0.047476303	279.02798	205.52556	16.070677	30.779177	104.28161	14.708499	0.22121711	0.25370675	14.917356	4.75	1.9608401	14.23193	4.5200229	1.8623749	3.2164323	48.576653	27.121347	8.3435745	1	0	0	0	17	13.566921	0	0	0	262.7789	17.212255	0	4.7301002	0	7.7454643	34.862103	0	3.185575	0	0	88.215919	60.885544	145.93214	8.2783003	34.862103	0	0	7.4659004	0	144.82114	7.7454643	145.93214	26.299999	0.82132298	309.80716	410.6265	5.0370002	3.3268476	-150.02267	-1075.8986	-49.812241	-9.6067495	9.6067495	-0.10999	647.6709	312.4892	0.064165294	144.59131	0.066504255	-1.8685336	0.48588973	175.25568	0.15501404	14.821902	144.51923	3.3369474	-150.13147	-1060.0269	-32.637032	-9.5272799	9.5272799	-0.35102001	0.87524557	3590.1921	3.2627091	3.3562839	-142.19881	-1059.4446	-63.900082	-9.7262001	9.7262001	-0.74166	509.6001	270.68637	238.91371	456.98444	52.615658	329.15463	290.04123	31.772673	39.1134	0.53117412	0.46882588	0.89675111	0.10324892	0.64590776	0.56915462	328.16385	1.1196414	0.27569336	2.639138	1.5784286	1.3857192	301.21875
0	O=C1C(=O)c2ccccc2c2ccccc12	206	7	0.42857143	0.75	4	2.5093873	7.745131	376	29	12	24	30.736132	1.2806721	8	0	0	12	26	2	0	0	12	0	8.4352989	7.6188021	5.0629487	4.6547008	1	208.21599	16	0	14	0	0	0	0	2	0	0	18	11.120955	9.1209555	7.7876935	6.6329932	0	0.58587331	5.1699252	88	1.8647842	1.0303848	-1.0303848	0.22662412	0.27481553	4.4170794	34.123089	0	0	16.917038	0	0	4.4170794	98.03923	0	0	0	27.133842	0	0.76194805	0.70030802	0.14663188	0.23805192	0.29969198	0.091420047	140.99648	129.59015	27.133842	44.05088	55.457207	16.917038	1.03	-1.028	1.03	-1.028	0.22718446	0.27529183	0.76194805	0.70030802	0.14663188	0.23805192	0.29969198	0.091420047	140.99648	129.59015	27.133842	44.05088	55.457207	16.917038	0.22718446	0.27529183	11.111111	4.3491125	1.7645429	7.042407	2.6626968	1.0523628	1.1719872	31.578344	10.661656	6.1163182	2	0	0	0	12	27.133842	0	0	0	135.30211	16.917038	0	2.7326	0	11.375222	0	0	54.095581	0	0	147.51663	0	0	6.0538998	47.724434	0	0	6.37115	6.37115	141.14548	11.375222	0	34.139999	0.74055064	185.04736	281.16376	2.964	5.434114	-110.22147	-620.12872	0.073459998	-9.3849897	9.3849897	-1.42414	51.414909	3.7167957	3.2743909	42.821255	0.000132205	-2.4278581	0.68455201	4.2528987	0.21523829	-0.060721003	39.546864	4.7502036	-110.37872	-617.11133	-9.6608	-9.2048397	9.2048397	-1.20815	0.88191295	1569.0133	2.7450879	5.0359702	-102.68216	-606.96674	-10.09458	-9.4450502	9.4450502	-1.40745	390.34396	176.79829	213.54568	306.87497	83.469002	182.10223	219.52496	36.747398	37.422729	0.45292947	0.54707056	0.78616554	0.21383448	0.46651736	0.56238854	208.55045	1.0072429	0.0000174	2.6354749	1.7552955	0.010981061	206.71875
0	O=C1C(=CC(=O)NC(=O)N)C2CCC1(C)C2(C)C	206	8	0.5	1	4	2.882689	8.0449429	578	31	0	36	56.198048	1.5610569	18	7	0.1891892	0	37	4	8	0.21621622	33	0	10.871009	8.5689144	6.0675497	4.666502	1	250.29799	18	0	13	0	0	0	2	3	0	0	19	13.715178	9.0080719	8.1982126	5.0723152	0	0.52150291	5.2479277	100	2.0887358	1.7088245	-1.7088245	0.18740728	0.20580706	74.178848	4.2653861	0	34.315559	0	12.949531	17.440542	17.402626	56.243034	0	0	13.566921	27.270733	6.6511192	0.70532173	0.45834896	0.17968822	0.2946783	0.54165107	0.11499009	186.40546	121.13443	47.488773	77.878845	143.14987	30.390074	1.712	-1.71	1.712	-1.71	0.18691589	0.20584795	0.70532173	0.45834896	0.17968822	0.2946783	0.54165107	0.11499009	186.40546	121.13443	47.488773	77.878845	143.14987	30.390074	0.18691589	0.20584795	14.409972	4.528616	2.0767982	11.704294	3.6299412	1.6484166	2.3603277	39.488274	22.551725	6.6264725	3	0	0	2	10	40.700764	0	0	23.425066	140.06792	38.848595	0	1.1329	50.90794	15.776351	47.724434	0	4.4107962	3.185575	0	17.643185	37.736813	123.84026	6.54281	71.586647	0	22.421547	3.185575	32.897186	55.379993	15.776351	99.978043	89.260002	0.75328237	264.2843	332.27646	0.42399999	3.6858943	-142.43535	-888.25568	-28.53096	-9.67906	9.67906	0.15565	317.06531	230.03049	-13.707581	41.364017	0.12654182	-6.0693097	-9.7991486	43.938778	2.8419621	11.848965	54.982735	4.4473319	-142.9765	-872.01453	-68.891617	-9.9759302	9.9759302	-0.63777	1.0450411	2623.5347	3.2375369	3.9470012	-131.04672	-873.73242	-66.933197	-9.5278301	9.5278301	0.074270003	459.73999	307.41586	152.32414	332.74109	126.99891	526.29596	260.4743	155.09171	265.82166	0.66867328	0.33132672	0.72375929	0.27624074	1.1447686	0.56656867	268.24307	1.0354258	0.15736602	3.0095072	1.3872674	1.193853	241.73438
0	O=C(Nc1cc(NC(=O)C)c(OCCO)cc1OCCO)C	206	10	0.5	1	5	3.1758413	8.6577845	1085	29	6	42	69.226028	1.6482387	20	14	0.33333334	6	42	2	14	0.33333334	34	0	12.510548	8.9831276	6.6810031	3.6547005	0	312.32199	22	0	14	0	0	0	2	6	0	0	22	16.53517	9.7067423	10.472764	4.4543605	0	0.43949699	5.4594316	100	2.751179	2.6707211	-2.6707211	0.083196543	0.14704952	75.342575	115.85813	16.917038	17.238026	46.547409	0	0	12.254904	0	0	0	0	27.133842	20.816374	0.71546143	0.18128158	0.14438127	0.28453857	0.81871843	0.14015731	237.61067	60.20512	47.950218	94.497627	271.90317	46.547409	2.6670001	-2.6700001	2.6670001	-2.6700001	0.083239593	0.14719102	0.71546143	0.18128158	0.14438127	0.28453857	0.81871843	0.14015731	237.61067	60.20512	47.950218	94.497627	271.90317	46.547409	0.083239593	0.14719102	20.045454	10.714286	7.421875	16.399904	8.6764545	5.9657536	6.4678645	44.987862	28.93214	7.9269009	4	0	0	4	8	27.133842	0	0	11.365152	178.66779	61.222717	27.133842	0.34560001	72.770226	46.53907	47.724434	83.705032	0	0	0	35.286369	0	82.652382	8.0211	47.724434	72.770226	0	10.486856	41.534996	35.286369	94.222603	66.652031	117.12	0.78551322	332.10831	397.60248	-0.91799998	6.1589041	-191.00775	-1247.1007	-225.16141	-8.2119398	8.2119398	-0.11586	73.172752	28.824854	-3.8379698	36.525936	0.001625612	-6.9533167	1.2654293	3.2168241	0.4962948	3.3380845	40.363907	5.3710709	-191.70345	-1237.3269	-209.65869	-8.2004499	8.2004499	-0.22984999	0.90428418	4796.542	3.9188879	6.1179829	-175.78691	-1226.1079	-220.38612	-8.2149801	8.2149801	-0.19753	585.08765	465.65396	119.43369	389.32059	195.76706	1241.8992	318.88797	346.22028	923.01117	0.79587042	0.20412958	0.66540557	0.33459443	2.1225865	0.54502594	335.30078	1.0621504	0.027624127	3.0869305	2.8605204	0.51306355	294.04688
0	BrC=1C(=O)=NN=C(OCC)C=1Br	206	7	0.42857143	0.75	4	2.4864421	6.8644915	194	17	0	17	36.367455	2.139262	5	3	0.17647059	0	17	4	3	0.17647059	13	0	9.345953	3.7071068	4.7652049	1.4571068	1	296.92599	12	2	6	0	0	0	2	2	0	0	12	9.1378279	4.0165076	5.6639023	1.7071068	0	0.65002245	4.5849624	56	2.5046105	0.84953088	-0.84953088	0.24266998	0.38418913	12.796158	25.734272	2.2522078	12.949531	12.949531	0	0	105.99738	9.4210396	9.4210396	0	13.566921	0	2.503756	0.86020547	0.67878455	0.077414781	0.13979456	0.32121542	0.06237977	178.57162	140.91013	16.070677	29.020208	66.681702	12.949531	0.84799999	-0.84899998	0.84799999	-0.84899998	0.24292453	0.38398117	0.86020547	0.67878455	0.077414781	0.13979456	0.32121542	0.06237977	178.57162	140.91013	16.070677	29.020208	66.681702	12.949531	0.24292453	0.38398117	10.083333	4.296875	2.25	11.564259	4.9923468	2.6408212	4.8110657	23.797964	12.240035	5.0626669	3	0	0	0	6	32.409	0	0	0	143.22104	28.402819	0	2.1803999	0	8.8481636	34.862103	20.926258	0	39.436222	0	0	0	125.2342	5.2062502	34.862103	33.326015	0	6.110209	0	0	29.774422	125.2342	51.02	1.2824444	207.59183	231.5313	3.6530001	5.0207329	-112.55258	-485.26801	23.819099	-10.43382	9.1143398	-5.9651499	64.497124	36.193844	-0.10306324	23.95125	0.0000357	-0.35846105	-2.5929379	5.342227	3.5567977	1.6027032	24.054314	4.6548929	-112.31602	-485.61478	-6.10185	-10.53491	9.1350498	-5.9115701	0.3876383	2034.86	2.6178403	4.7885933	-104.23991	-475.78961	21.81666	-9.9934301	9.0311098	-5.8933802	380.96664	140.97995	239.98668	343.80627	37.160343	119.55099	203.74869	99.006737	84.197693	0.37005854	0.62994146	0.90245777	0.097542256	0.31380963	0.53482032	206.51817	1.6142765	0.026119323	2.6587892	1.1735214	0.42969951	183.9375
0	O=C1CC(C)(C)CC(=O)C1=NNc1ccc(O)cc1	206	11	0.45454547	0.83333331	6	3.214304	8.1709433	758	27	6	35	55.467049	1.5847728	16	5	0.1388889	6	36	3	6	0.16666667	27	0	10.934539	8.7236147	6.0646496	4.7355809	0	260.293	19	0	14	0	0	0	2	3	0	0	20	14.043606	9.6293917	8.8718109	5.8232632	0	0.5023343	5.321928	98	1.7977722	1.5898694	-1.5898694	0.13668625	0.22632758	66.756035	25.520063	0	32.235603	10.324173	0	0	49.019615	37.495354	0	13.296394	0	27.133842	7.7675405	0.83221745	0.4997716	0.12948084	0.16778255	0.5002284	0.038301706	224.32307	134.71275	34.901382	45.225555	134.83588	10.324173	1.591	-1.589	1.591	-1.589	0.13639221	0.22655758	0.83221745	0.4997716	0.12948084	0.16778255	0.5002284	0.038301706	224.32307	134.71275	34.901382	45.225555	134.83588	10.324173	0.13639221	0.22655758	15.39	6.1854935	4.2314048	11.532626	4.5545101	3.0731115	2.764498	39.914688	20.067312	7.124702	4	0	0	2	9	36.554882	0	0	9.4210396	153.66786	38.774662	13.566921	2.1183	25.385227	32.020199	47.724434	0	0	16.663008	0	70.572739	37.736813	74.652206	7.2193499	47.724434	42.048233	0	5.2434282	20.644976	108.30955	14.131969	66.652031	78.760002	0.75182664	269.54861	346.21411	1.768	2.5955687	-146.86887	-911.55133	-59.13678	-8.61689	8.61689	-0.67057002	56.173882	9.664712	0.65717715	36.275017	0.20872448	-4.0340281	0.53431755	3.1617763	1.3541113	6.3293343	35.61784	2.45487	-147.27148	-904.56085	-57.192429	-8.51054	8.51054	-0.67664999	0.92734444	3720.0393	3.7804415	2.5437512	-134.8658	-893.99719	-69.138412	-8.5840797	8.5840797	-0.79323	494.08176	299.95706	194.12471	387.46579	106.61598	477.23169	308.46417	105.83234	168.76752	0.60710001	0.39289996	0.7842139	0.21578611	0.96589613	0.62431806	279.6875	1.021508	0.045775615	3.9076922	1.325803	0.83605999	254.8125
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(OC)cc1)c1cccc([N+](=O)[O-])c1	206	14	0.5	1	7	3.5216489	8.9696369	1583	39	17	38	70.951004	1.8671316	13	5	0.12195122	17	41	1	5	0.12195122	23	0	13.934497	9.1961527	8.3087254	4.1814094	0	355.37799	25	0	16	0	0	0	5	3	0	1	28	17.38854	10.698306	12.152199	5.932653	0	0.43513325	5.8073549	136	1.3413991	1.9038428	-1.9038428	0.14276467	0.18274207	51.716003	63.671185	13.741035	11.190562	13.166624	6.6995511	0	26.718348	68.780235	18.842079	0	3.8753545	33.931049	2.503756	0.80886436	0.49121106	0.1280355	0.19113563	0.50878894	0.063100122	254.65945	154.65082	40.310158	60.176334	160.18497	19.866175	1.904	-1.904	1.904	-1.904	0.14285715	0.18277311	0.80886436	0.49121106	0.1280355	0.19113563	0.50878894	0.063100122	254.65945	154.65082	40.310158	60.176334	160.18497	19.866175	0.14285715	0.18277311	18.367348	7.9349999	3.8399999	13.877055	5.9198718	2.8377478	3.2860155	47.634308	22.303692	9.2967949	2	0	0	1	14	18.842079	0	0	9.4210396	199.00774	75.950066	0	3.0774	10.999887	60.076431	0	50.935009	3.185575	36.076946	0	146.65897	2.3471277	40.219715	9.3177099	7.0856161	46.102474	51.628086	10.776131	26.158472	141.14548	0	67.603409	97.790001	0.8417601	314.83578	422.18442	3.5380001	9.5178823	-191.23155	-1284.5413	148.18311	-8.8435698	8.8435698	-1.25239	73.415543	17.819504	-0.96282619	42.636753	0.060568508	-7.7170653	-0.1236182	5.9198589	0.31033251	7.1024747	43.599579	9.0842905	-193.13925	-1279.7916	101.40871	-9.4615402	9.4615402	-1.3647701	1.0798731	6825.5176	4.3825059	9.5170145	-172.04694	-1249.0691	109.30553	-9.2639999	9.2639999	-1.40229	573.1629	306.15308	267.00983	464.34384	108.81906	582.91547	508.38672	39.14325	74.528748	0.53414673	0.4658533	0.81014287	0.18985713	1.0170153	0.88698465	341.85336	1.1414329	0.11056015	4.047358	1.6832806	1.3457704	311.34375
0	s1cccc1C=C(C#N)c1scc([nH0]1)c1cccc2ccccc21	206	12	0.5	1	6	3.3899033	8.8681316	1386	35	20	36	52.659187	1.4627552	12	4	0.1025641	21	39	1	5	0.12820514	16	1	14.27212	10.928204	9.2025137	5.8927345	0	344.46201	24	0	20	0	0	0	2	0	0	2	27	16.35516	13.23384	11.847668	8.5075684	0	0.44886449	5.7548876	128	1.3464065	1.3290596	-1.3290596	0.13531415	0.19436182	15.149538	55.827335	20.299505	39.521236	0	0	0	16.671984	128.7097	14.230966	17.742489	0	5.6825762	0	0.98189312	0.58322853	0.018106872	0.018106872	0.41677147	0	308.15277	183.03772	5.6825762	5.6825762	130.79762	0	1.3279999	-1.329	1.3279999	-1.329	0.13554217	0.19413093	0.98189312	0.58322853	0.018106872	0.018106872	0.41677147	0	308.15277	183.03772	5.6825762	5.6825762	130.79762	0	0.13554217	0.19413093	17.415638	8.1314831	3.9077277	12.537607	5.763248	2.7386134	3.0107224	51.201515	19.658484	10.340311	2	0	0	0	20	23.425066	0	0	0	266.49356	15.375164	0	6.088984	0	16.78553	0	47.661102	2.2879751	0	0	204.6945	17.643185	62.555374	10.2859	0	47.844887	0	18.889721	14.273827	190.42068	17.643185	62.555374	36.68	0.76717836	313.83533	448.99857	5.2340002	2.0151737	-152.86131	-1054.2612	165.03877	-8.67379	8.67379	-1.16012	63.041954	7.8634114	0.43578464	39.945152	0.017556984	-1.2020673	-0.41885471	5.4171987	0.60094678	10.217491	39.509365	1.764887	-155.87325	-1052.4578	159.83693	-8.6345196	8.6345196	-1.26087	0.4348892	6348.0215	4.2928777	2.1925061	-140.80022	-1026.8564	176.85387	-8.9059401	8.9059401	-1.55676	589.53918	330.36893	259.17026	583.35876	6.1804566	438.72992	344.43729	71.198654	94.292641	0.56038499	0.43961498	0.98951644	0.010483538	0.74419129	0.5842483	346.67319	1.0729337	0.081170611	4.2411628	1.6677458	1.2083267	321.04688
0	O=C1Cc2c3CC(=O)c3c(C)c(C)c21	206.5	7	0.42857143	0.75	4	2.4227684	7.3422251	265	23	6	24	31.800268	1.3250113	10	2	0.07692308	6	26	2	2	0.07692308	18	0	8.23071	7.4142137	4.8224621	4.4142137	0	186.20999	14	0	12	0	0	0	0	2	0	0	16	10.033015	8.0330153	6.6090608	5.4543605	0	0.64206427	5	84	1.861094	0.78300077	-0.78300077	0.2145583	0.37253031	64.473564	0	0	16.917038	0	0	0	46.329514	0	0	0	0	27.133842	0	0.82477784	0.4744041	0.17522214	0.17522214	0.5255959	0	127.72012	73.463356	27.133842	27.133842	81.390602	0	0.78399998	-0.78399998	0.78399998	-0.78399998	0.21428572	0.37244898	0.82477784	0.4744041	0.17522214	0.17522214	0.5255959	0	127.72012	73.463356	27.133842	27.133842	81.390602	0	0.21428572	0.37244898	9.2421875	2.7692308	0.99000001	6.656281	1.9386904	0.6781162	0.92174774	29.39193	12.84807	5.2516003	2	0	0	0	10	27.133842	0	0	0	103.68513	16.917038	0	1.78098	0	11.375222	0	0	66.837883	37.736813	0	0	0	66.652031	5.1985002	47.724434	0	0	19.113449	0	37.736813	11.375222	66.652031	34.139999	0.74480867	154.85396	250.0105	1.76	0.44690266	-100.22674	-538.67877	31.05859	-9.7639599	9.7639599	-0.93478	56.33226	38.961483	-0.29886714	19.739952	0.0000815	-3.6502337	-5.5679302	3.9890909	0.042984076	-0.79041922	20.038818	0.72506344	-100.5106	-536.91406	-7.9621801	-9.8584099	9.8584099	-1.02135	0.43700424	1264.8849	2.6062977	0.48702669	-93.700935	-527.78351	1.36932	-9.7652597	9.7652597	-0.94009	372.86841	245.6261	127.24232	308.29398	64.574432	192.57086	99.757973	118.38379	92.812889	0.65874738	0.3412526	0.8268171	0.1731829	0.51645797	0.26754203	204.30521	0.96583515	0.062488537	2.0619135	2.0126238	0.51543111	192.79688
0	S=C(Nc1ccccc1C)C(=NNC(=N)N)c1ccccc1	206.5	10	0.5	1	5	3.1860168	8.6485605	1088	30	12	39	61.034176	1.564979	17	8	0.2	12	40	3	10	0.25	25	0	12.945461	9.1961527	7.0862951	4.7380338	0	311.41299	22	0	16	0	0	0	5	0	0	1	23	15.949383	10.828063	10.575387	6.7103434	0	0.4530769	5.523562	106	1.9307334	1.9154658	-1.9154658	0.10868414	0.19252296	21.704248	45.088024	40.003525	34.476051	15.681574	0	0	41.886734	98.03923	0	9.4210396	3.8753545	12.333695	6.6511192	0.882909	0.52317071	0.069449894	0.117091	0.47682932	0.047641102	290.61887	172.20717	22.86017	38.541744	156.95343	15.681574	1.9170001	-1.913	1.9170001	-1.913	0.10850287	0.19289075	0.882909	0.52317071	0.069449894	0.117091	0.47682932	0.047641102	290.61887	172.20717	22.86017	38.541744	156.95343	15.681574	0.10850287	0.19289075	18.340265	9.333333	5.8641977	13.775934	6.9074202	4.2934809	4.3252802	47.895481	20.38452	9.0937796	3	0	0	4	12	40.80555	0	0	32.846104	176.10197	37.75629	17.742489	2.3936901	50.785416	23.37994	0	0	6.37115	16.663008	0	190.46063	0	81.274788	9.5429497	0	16.663008	49.560196	6.37115	53.664684	158.78867	5.3691893	78.518044	118.38	0.74174988	329.16061	419.83557	3.052	5.5629978	-152.13921	-1064.9122	149.77657	-8.3193502	8.3193502	-0.51396	87.078415	18.302294	-4.5861773	38.545353	0.29749742	-3.2024069	1.2562467	3.5248363	2.5782335	25.152185	43.131531	4.7458858	-153.84653	-1064.0558	134.2135	-8.8493605	8.8493605	-0.50853997	0.43648687	4303.9146	3.7176068	5.8125534	-136.66473	-1035.979	143.67535	-8.4359903	8.4359903	-0.94871002	578.47876	372.92374	205.55504	518.52258	59.956158	714.89478	393.22678	167.3687	321.668	0.6446628	0.35533723	0.89635545	0.10364453	1.2358185	0.6797601	343.0672	1.0195637	0.14410172	3.464829	2.0730045	1.3152745	305.4375
0	O=C1CCC2(C)C(C1)CC1(OCCO1)C1C3CCC(=O)C3(C)CCC12	206.5	10	0.5	1	5	2.9237189	9.052475	1201	54	0	55	70.529404	1.2823527	30	2	0.033898305	0	59	2	2	0.033898305	57	0	15.513462	13.880469	10.219527	8.8256807	0	346.46698	25	0	21	0	0	0	0	4	0	0	29	17.449383	14.03517	11.890248	9.0284405	0	0.44574744	5.8579812	154	1.5772812	1.6660177	-1.6660177	0.10427236	0.207701	145.70529	46.96413	16.917038	1.1085443	0	0	0	34.805252	37.495354	0	0	0	27.133842	5.0075121	0.89800829	0.33141768	0.1019917	0.1019917	0.66858232	0	282.99561	104.44196	32.141354	32.141354	210.69501	0	1.66	-1.665	1.66	-1.665	0.10481928	0.20780781	0.89800829	0.33141768	0.1019917	0.1019917	0.66858232	0	282.99561	104.44196	32.141354	32.141354	210.69501	0	0.10481928	0.20780781	17.122473	5.5104165	2.1797709	15.886402	5.0960002	2.0109334	3.2382841	60.171791	38.544209	9.3785353	4	0	0	0	19	32.141354	0	0	0	239.34451	16.917038	0	3.5202999	0	11.375222	69.724205	41.852516	17.643185	0	0	0	150.94725	66.652031	9.1759005	69.724205	0	17.643185	0	0	150.94725	53.227737	66.652031	52.599998	0.72014266	315.13696	481.10883	2.8859999	2.9543548	-190.15703	-1664.1838	-184.1498	-10.04162	10.04162	0.84202999	104.30725	25.006451	-2.2415709	39.557266	0.22724771	-6.9152155	0.35630566	9.2339172	0.031134028	29.92606	41.79884	2.6377764	-190.74225	-1632.2373	-132.09898	-10.4142	10.4142	0.65235001	0.57167137	4078.2896	3.4309003	2.6131368	-178.95538	-1638.7314	-177.44473	-10.3013	10.3013	0.77152002	531.40619	414.71542	116.69077	455.01495	76.391273	688.42761	194.29013	298.02466	494.13748	0.78041136	0.21958865	0.85624695	0.14375307	1.2954829	0.3656151	355.22916	1.0164049	0.20034382	2.7532847	1.9505626	1.2323642	340.875
0	Oc1c(cc(cc1C(C)(C)C)C(=Nc1ccc(C)cc1)Nc1ccc(C)cc1)C(C)(C)C	206.5	12	0.5	1	6	3.400213	9.7608414	2788	51	18	68	84.948723	1.249246	36	15	0.21428572	18	70	1	16	0.22857143	51	0	20.667931	19.273502	11.218255	10.047435	0	428.62	32	0	29	0	0	0	2	1	0	0	34	23.681435	21.26722	14.841373	12.63103	0	0.35236704	6.0874629	170	1.8005441	1.9530314	-1.9530314	0.11128171	0.18394634	111.27735	57.811932	11.190562	8.6190128	10.324173	0	0	115.44186	165.92276	0	0	5.6825762	0	7.9044313	0.9516139	0.59685707	0.027494343	0.04838609	0.40314296	0.020891748	470.26349	294.95163	13.587008	23.91118	199.22304	10.324173	1.9579999	-1.9529999	1.9579999	-1.9529999	0.11082737	0.18381977	0.9516139	0.59685707	0.027494343	0.04838609	0.40314296	0.020891748	470.26349	294.95163	13.587008	23.91118	199.22304	10.324173	0.11082737	0.18381977	26.602076	10.726644	7.25	20.427286	8.1620274	5.4811931	5.2102523	78.046547	41.335453	13.356569	2	0	0	2	25	5.6825762	0	0	5.6825762	404.39523	33.048183	13.566921	7.7944398	25.385227	20.338671	0	0	15.927875	16.78553	0	176.43184	0	277.36505	13.76845	0	42.170757	0	21.171303	23.524246	176.43184	2.3279202	266.60812	44.619999	0.64765799	494.17465	661.79987	8.2530003	2.3825755	-214.32079	-2040.4574	25.28826	-8.2460299	8.2460299	-0.1419	129.4252	13.930382	-3.4916437	76.611916	0.059614524	4.7102633	1.5764288	11.892989	1.2002019	25.353872	80.103561	2.4507201	-214.76964	-2017.6587	47.17918	-8.3928003	8.3928003	-0.50665998	0.24956439	8136.0225	4.3568225	2.2738404	-199.88298	-2011.2041	1.69841	-8.3108997	8.3108997	-0.17645	757.05048	510.07361	246.97685	743.94055	13.109943	998.72412	482.34579	263.09677	516.37836	0.67376435	0.32623565	0.98268288	0.017317133	1.3192306	0.63713825	512.55273	0.93039209	0.25491521	3.6931312	2.6239812	1.8646297	460.6875
0	[O-][N+](O)c1c[nH0]c(NN)cc1	206.5	7	0.42857143	0.75	4	2.5410447	6.5738969	162	13	6	19	35.100983	1.8474201	8	4	0.21052632	6	19	0	4	0.21052632	13	0	5.6120768	2.7320509	2.8975706	1.1993587	1	156.145	11	0	5	0	0	0	4	2	0	0	11	8.2675848	3.2760208	5.236382	1.7247449	0	0.68403846	4.4594316	50	2.2751064	1.5413201	-1.5413201	0.25621608	0.23309571	12.254904	39.866245	37.0476	6.6995511	0	0	8.6190128	12.254904	0	0	0	9.5579309	27.355106	11.166143	0.65600222	0.36605734	0.29170471	0.34399778	0.63394266	0.052293044	108.12321	60.334084	48.079182	56.698193	104.48731	8.6190128	1.54	-1.541	1.54	-1.541	0.25649351	0.2329656	0.65600222	0.36605734	0.29170471	0.34399778	0.63394266	0.052293044	108.12321	60.334084	48.079182	56.698193	104.48731	8.6190128	0.25649351	0.2329656	9.090909	4.1326532	2.5	7.0900249	3.1339583	1.8486369	2.0199857	20.138344	8.3836555	3.7154424	4	0	0	4	3	22.6481	0	0	13.449074	51.916496	17.890114	38.446476	-1.2294	40.660805	34.673759	25.604103	26.836138	0	0	0	52.500725	0	5.0846677	3.86656	7.8861399	16.78553	52.440239	0	55.747562	52.500725	0	0	92.68	0.8573755	164.8214	182.11974	-1.095	2.6141684	-96.021675	-437.45346	61.219849	-9.5704403	9.5704403	-0.66267002	34.770206	7.5987148	0.63647664	20.202261	0.002610521	-17.356325	0.30512455	1.5414828	3.8023851	5.1200104	19.565784	2.672255	-96.284081	-436.93842	75.59687	-9.7356596	9.7356596	-0.84656	0.65188992	1022.4179	2.5588815	2.3317196	-84.475922	-419.36426	39.251411	-9.4654799	9.4654799	-0.96337998	327.40717	216.65219	110.75497	214.30577	113.10139	333.64438	170.6734	105.89722	162.97096	0.66172099	0.33827901	0.65455431	0.34544569	1.0190504	0.52128798	167.3396	1.1181917	0.031944793	2.500813	1.2211583	0.44697297	139.64062
0	O=C=1N=C(C=C2C=CC=CC=12)c1ccccc1	206.7	9	0.44444445	0.80000001	5	2.8853006	7.8777628	500	26	6	27	36.559322	1.354049	10	1	0.034482758	6	29	6	1	0.034482758	17	0	9.1289644	8.2735023	5.466722	4.8153839	1	220.25099	17	0	15	0	0	0	1	1	0	0	19	11.664926	9.957819	8.3433371	6.9494896	0	0.56150466	5.2479277	90	1.6453509	0.93602425	-0.93602425	0.16423503	0.23709562	2.2085397	51.561951	0	12.949531	0	0	0	26.718348	98.03923	0	5.6825762	13.566921	0	0	0.93561852	0.68338186	0.064381473	0.064381473	0.31661814	0	197.16017	144.00708	13.566921	13.566921	66.720024	0	0.93699998	-0.935	0.93699998	-0.935	0.16435432	0.23743315	0.93561852	0.68338186	0.064381473	0.064381473	0.31661814	0	197.16017	144.00708	13.566921	13.566921	66.720024	0	0.16435432	0.23743315	12.055402	5.3254437	2.5599999	7.6591468	3.2762864	1.5346706	1.4760916	34.969929	13.21007	6.7283239	2	0	0	0	13	19.249496	0	0	0	164.71057	19.649082	0	2.7504001	0	6.7903099	23.862217	0	3.185575	23.156679	0	176.43184	0	0	6.8548498	23.862217	16.78553	0	9.5567245	0	176.43184	6.7903099	0	29.43	0.70839584	210.7271	310.91516	2.9979999	5.7324786	-111.99498	-655.23395	75.363808	-9.8250999	8.5662403	-5.5738401	97.872513	8.2028227	0.66592747	41.000393	0.000368344	-6.7747588	-0.81224388	35.775921	38.100353	13.705249	40.334465	5.6094537	-112.12962	-652.49261	56.756802	-9.5616102	8.4944897	-5.4517698	0.73500741	2248.8967	3.1954043	5.3969059	-103.41338	-640.39276	59.830521	-9.8417902	8.6280098	-5.65027	439.45428	224.10818	215.3461	406.28229	33.172009	209.98938	201.3486	8.7620945	8.6407747	0.50996929	0.49003071	0.92451543	0.075484551	0.47784123	0.45817873	238.15044	0.97402322	0.083256461	3.295131	1.2611873	0.95078355	226.125
0	O=C1Cc2cc3CC(=O)c3cc21	207	6	0.5	1	3	2.4012287	6.8571725	183	15	6	18	24.329594	1.3516442	6	0	0	6	20	2	0	0	12	0	6.3854108	5.5689139	3.9771624	3.5689142	0	158.15599	12	0	10	0	0	0	0	2	0	0	14	8.2925291	6.2925286	5.7540202	4.5993195	0	0.71067685	4.8073549	72	1.737183	0.73512667	-0.73512667	0.22817969	0.39680329	38.881248	8.5307722	0	16.917038	0	0	0	16.671984	12.254904	0	0	0	27.133842	0	0.77461678	0.46566015	0.22538325	0.22538325	0.53433985	0	93.255951	56.06073	27.133842	27.133842	64.329063	0	0.73299998	-0.73500001	0.73299998	-0.73500001	0.22919509	0.3972789	0.77461678	0.46566015	0.22538325	0.22538325	0.53433985	0	93.255951	56.06073	27.133842	27.133842	64.329063	0	0.22919509	0.3972789	7.4081631	2.2727273	0.87890625	5.0143957	1.4768767	0.55292922	0.61713701	23.204758	8.4752417	4.3355179	2	0	0	0	8	27.133842	0	0	0	72.068138	16.917038	0	1.16414	0	11.375222	0	0	60.466732	37.736813	0	35.286369	0	0	4.2511001	47.724434	0	0	12.7423	0	73.023178	11.375222	0	34.139999	0.78625059	120.38979	201.15215	1.2460001	3.9611959	-86.707428	-401.82281	46.927429	-9.9110699	9.9110699	-0.90583998	49.917271	37.166935	-0.41827762	15.902122	0.000230064	-4.0437708	-5.4915605	2.942802	0.008238523	-0.6032576	16.3204	3.677757	-86.933945	-401.70047	5.9132099	-9.88097	9.88097	-0.96939999	0.91338176	971.73431	2.4787397	3.7366955	-80.718773	-392.31973	19.0238	-9.9567003	9.9567003	-0.90744001	335.82117	204.13245	131.68874	258.10083	77.72036	149.62907	96.791222	72.443703	52.83786	0.60786057	0.39213946	0.76856625	0.23143376	0.44556177	0.28822249	165.6185	1.047174	0.034435462	2.2704399	1.3556243	0.42132089	151.03125
0	Oc1cc2c[nH0]cc(Cc3ccccc3)c2cc1OC	207	10	0.5	1	5	3.1024039	8.3531103	805	31	16	35	49.434677	1.4124194	15	5	0.13513513	17	37	0	5	0.13513513	20	0	11.205935	9.9032593	6.4522181	5.0998411	0	265.31198	20	0	17	0	0	0	1	2	0	0	22	13.949383	11.53517	9.7751884	7.0824828	0	0.49991596	5.4594316	104	1.6215832	1.3769938	-1.3769938	0.15789603	0.25944567	69.228798	51.184631	16.917038	0	10.324173	0	0	39.836739	61.274521	0	0	0	5.6825762	10.271297	0.90073258	0.44222283	0.06026702	0.099267408	0.55777717	0.039000385	238.44173	117.06513	15.953873	26.278046	147.65465	10.324173	1.377	-1.374	1.377	-1.374	0.15758896	0.25982532	0.90073258	0.40935293	0.06026702	0.099267408	0.59064704	0.039000385	238.44173	108.36382	15.953873	26.278046	156.35596	10.324173	0.15758896	0.25982532	14.917356	6.8400002	3.4425001	10.526089	4.729671	2.345222	2.4892468	42.625896	19.634106	7.9753742	2	0	0	1	15	5.6825762	0	0	0	211.55956	19.420795	13.566921	3.5397699	36.385113	16.78553	0	0	6.37115	54.252274	0	163.07693	0	10.486856	7.9207802	0	53.170643	0	16.858006	5.1459289	176.79941	0	35.383869	42.349998	0.70782435	264.71979	374.82742	3.6600001	2.4019797	-140.05118	-917.75055	-7.1883001	-8.7890501	8.7890501	-0.65240002	70.383499	11.278137	1.3592627	51.913921	0.004408332	-3.6082258	0.64577723	5.623064	0.24719693	0.91818947	50.554657	2.520932	-140.31978	-911.52094	-11.98092	-8.7130499	8.7130499	-0.70523	0.20204306	3177.1836	3.4605308	2.4385738	-129.8188	-901.67993	-10.65056	-8.9310904	8.9310904	-0.72338003	489.09189	333.69827	148.90567	427.49359	61.598301	459.5025	204.59639	184.79259	254.90611	0.68228132	0.30445334	0.8740558	0.12594423	0.93950135	0.4183189	290.44824	0.98571736	0.092087351	3.2110512	1.9082557	0.97442234	269.15625
0	Clc1cc(Cl)c(c(Cl)c1)C1c2c(OC(N)=C1C#N)[nH0]([nH0]c2C(F)(F)F)c1ccccc1	207	12	0.5	1	6	3.2086794	9.6839399	2272	58	17	41	82.492012	2.0120003	10	5	0.11363637	17	44	1	5	0.11363637	25	1	17.481615	10.618802	9.7405472	5.6814094	0	485.67999	31	0	20	3	3	0	4	1	0	0	34	22.499271	12.507708	14.629248	7.8130798	0	0.36875206	6.0874629	172	1.7297832	2.1650462	-2.1650462	0.20152953	0.13004431	22.241705	59.0653	30.187557	19.649082	0	0	9.0455017	49.019615	125.51055	0	62.889435	0	9.1548758	0	0.95294183	0.63753277	0.023670467	0.047058143	0.36246723	0.023387674	368.56323	246.57448	9.1548758	18.200378	140.18915	9.0455017	2.1659999	-2.165	2.1659999	-2.165	0.20129271	0.13025405	0.95294183	0.63753277	0.023670467	0.047058143	0.36246723	0.023387674	368.56323	246.57448	9.1548758	18.200378	140.18915	9.0455017	0.20129271	0.13025405	24.134949	9.3306217	4.5370369	20.005472	7.6831846	3.7179224	4.9582491	55.28093	19.697069	11.175485	2	0	0	1	22	27.163528	0	0	17.742489	286.86963	41.801922	0	6.4598842	43.897076	18.439579	0	47.661102	9.1278973	8.0001755	12.170312	136.76086	0	167.14087	11.04724	0	105.37916	7.7595162	42.955215	46.155754	123.50229	0	117.44593	76.860001	0.95258898	386.76361	509.85263	5.5117602	6.7449374	-278.34824	-2018.4752	-4.3429599	-9.2023296	9.2023296	-0.84226	73.850441	16.912189	-3.4314044	49.63913	0.040039361	-4.2371783	1.5378891	7.1791172	0.37760559	-1.457919	53.070534	7.0252323	-275.26166	-1994.7109	-43.237629	-9.5678797	9.5678797	-1.1069	0.22112912	7508.9707	3.9320145	6.7438207	-248.66077	-1968.124	-41.272141	-9.2824802	9.2824802	-1.13462	623.60596	220.3943	403.21167	605.88605	17.719931	477.37405	872.95325	182.81735	395.57919	0.35341918	0.64658082	0.97158474	0.028415266	0.76550591	1.3998475	402.93732	1.3037843	0.12012077	3.481024	2.0262883	1.2064687	372.51562
0	O=C1C2(OC(=O)CC2)C2CCC1(C)C2(C)C	207	6	0.5	1	3	2.3670416	7.7557764	349	33	0	34	45.054482	1.3251319	18	3	0.083333336	0	36	2	3	0.083333336	34	0	10.130523	8.905777	6.1127553	5.2962589	1	222.284	16	0	13	0	0	0	0	3	0	0	18	11.767585	9.0604782	7.3448062	5.4283037	0	0.58587331	5.1699252	100	2.064163	1.1380125	-1.1380125	0.23126107	0.26411134	85.478264	0	0	8.458519	0	14.708499	0	26.103939	56.243034	0	0	0	27.133842	2.503756	0.79900229	0.50756764	0.13433176	0.20099773	0.49243236	0.066665955	176.28375	111.98457	29.637598	44.346096	108.64528	14.708499	1.141	-1.14	1.141	-1.14	0.23049957	0.26403508	0.79900229	0.50756764	0.13433176	0.20099773	0.49243236	0.066665955	176.28375	111.98457	29.637598	44.346096	108.64528	14.708499	0.23049957	0.26403508	11.111111	2.8710938	1.0192	9.8559999	2.5250626	0.89061761	1.5554385	37.288273	23.509726	5.9040565	2	0	0	0	11	27.133842	0	0	0	153.66786	25.670774	0	2.0874	0	13.433075	58.724319	0	4.4107962	0	0	0	75.473625	99.978043	5.7676001	58.724319	0	4.4107962	0	0	75.473625	13.433075	99.978043	43.369999	0.73408014	220.62985	302.80618	1.946	5.4694924	-124.61742	-829.1308	-114.44892	-10.25712	10.25712	0.55596	59.652493	27.073563	0.45172068	21.619556	0.039906871	-3.5744214	-0.50291204	4.8743238	0.045042809	6.5480552	21.167835	4.8777494	-125.04257	-819.4469	-101.01286	-10.47404	10.47404	0.48761001	1.0494143	1456.5569	2.5598211	5.0449758	-117.07209	-814.3963	-130.69141	-10.39146	10.39146	0.53748	402.33151	266.84946	135.48206	313.72635	88.605141	304.47522	154.44954	131.3674	150.02568	0.66325766	0.33674234	0.77977079	0.22022919	0.75677699	0.38388628	238.13249	1.01914	0.34635586	2.1502097	1.3998499	1.2654415	218.10938
0	O=C(OCC)C1=C(NC(C)=C(C(=O)OCC)C1c1cccc(OC)c1O)C	207	10	0.5	1	5	3.0805902	9.2877502	1626	48	6	52	78.37812	1.5072716	25	14	0.26415095	6	53	4	14	0.26415095	43	0	16.21207	13.223615	8.7540817	6.0242558	0	375.42099	27	0	20	0	0	0	1	6	0	0	28	20.137465	14.309036	12.865809	7.3854108	0	0.39086518	5.8073549	134	2.4152942	2.3959427	-2.3959427	0.12182737	0.14900948	98.263855	72.55645	25.536053	0	10.324173	29.416998	0	89.454155	24.509808	0	0	0	27.270733	15.278809	0.7904014	0.39864776	0.10837582	0.20959857	0.60135227	0.10122276	310.32031	156.5135	42.549541	82.29071	236.09752	39.741173	2.3959999	-2.3970001	2.3959999	-2.3970001	0.12186978	0.14893617	0.7904014	0.39864776	0.10837582	0.20959857	0.60135227	0.10122276	310.32031	156.5135	42.549541	82.29071	236.09752	39.741173	0.12186978	0.14893617	23.280613	10.683761	5.1358023	18.59481	8.4549646	4.0365849	5.822906	57.781826	35.654175	10.109047	3	0	0	2	14	27.133842	0	0	5.6825762	253.66882	67.244408	13.566921	2.7618001	54.395866	15.490929	69.724205	41.852516	3.185575	47.268513	4.4107962	52.929554	0	143.79091	9.9201498	69.724205	36.385113	18.01075	29.967873	0	52.929554	57.343445	168.68793	94.089996	0.74439538	392.61102	504.33011	2.8840001	4.6362343	-218.30742	-1766.8722	-207.15294	-8.4608297	8.4608297	-0.20148	72.686584	17.559961	-1.115244	49.004524	0.12373853	-3.5649455	0.70777899	5.3370838	1.1410886	-0.046505757	50.11977	4.071002	-219.04597	-1739.5892	-200.52032	-8.5679302	8.5679302	-0.23461001	0.6496222	4660.5459	3.5233769	3.6612751	-202.90894	-1741.2208	-207.95587	-8.6051998	8.6051998	-0.31476	618.24445	449.80481	168.43962	547.26294	70.981506	1077.7323	403.74979	281.36517	673.98254	0.72755176	0.27244827	0.88518858	0.1148114	1.7432139	0.65305853	405.42056	1.031155	0.23389009	2.7934136	2.7239826	1.3509558	364.07812
0	N(=Cc1ccccc1)c1ccc(C#Cc2ccc(N=Cc3ccccc3)cc2)cc1	207	21	0.47619048	0.90909094	11	4.1459107	9.4445515	3375	39	24	50	59.148312	1.1829662	20	6	0.11320755	24	53	2	9	0.16981132	26	1	16.441433	15.547006	9.7550631	8.7914515	0	384.48199	30	0	28	0	0	0	2	0	0	0	33	20.434664	19.020451	14.848469	13.031973	0	0.37824166	6.044394	150	1.0209631	1.5444835	-1.5444835	0.054100879	0.16509159	37.908909	98.706825	0	0	0	0	0	102.45631	154.16603	0	0	0	11.365152	0	0.97191036	0.66234642	0.028089624	0.028089624	0.33765361	0	393.23807	267.98749	11.365152	11.365152	136.61574	0	1.544	-1.5420001	1.544	-1.5420001	0.054404143	0.16536964	0.97191036	0.66234642	0.028089624	0.028089624	0.33765361	0	393.23807	267.98749	11.365152	11.365152	136.61574	0	0.054404143	0.16536964	23.168043	12.888889	8.1384087	14.640902	8.0032339	4.990778	3.9058187	64.815857	24.504141	12.413417	2	0	0	0	26	11.365152	0	0	0	365.60306	13.399102	0	6.5876079	0	0	34.428715	34.061146	12.7423	33.57106	0	317.57733	0	5.513495	12.6256	0	33.57106	0	46.803448	5.513495	317.57733	0	34.428715	24.719999	0.66449398	404.60321	578.6087	7.8759999	0.76109725	-185.1295	-1313.8373	204.43768	-8.5176697	8.5176697	-0.47786999	79.499763	3.5074675	-1.0890616	63.508202	0.009218093	-0.23461732	0.58260667	4.7655621	0.15753233	7.1267052	64.59726	0.77541536	-185.23709	-1309.389	186.16132	-8.3837795	8.3837795	-0.45986	0.095290042	19536.363	7.1282654	0.67188913	-171.08386	-1288.0801	191.66307	-8.6896	8.6896	-0.56237	773.06732	419.70081	353.36655	760.18079	12.88657	648.01807	544.89124	66.334267	103.12684	0.5429033	0.4570967	0.98333061	0.016669402	0.83824265	0.7048431	443.59262	0.92524338	0.017156355	7.390203	1.1126804	0.96798557	415.54688
0	Clc1ccc(NC(=O)NNC(=O)OCC)cc1Cl	207	12	0.5	1	6	3.3378539	7.9996109	723	22	6	29	58.098644	2.0034015	11	8	0.27586207	6	29	2	8	0.27586207	21	0	10.931689	5.9391575	5.7300816	2.4451406	1	292.12198	18	0	10	2	0	0	3	3	0	0	18	13.543606	6.7151785	8.5240755	3.1734333	0	0.50325835	5.1699252	82	2.1849718	1.874599	-1.874599	0.20234235	0.16369775	19.495708	45.317715	0	25.857038	0	0	36.640053	55.51239	59.163895	0	0	34.884552	2.503756	0.13689101	0.73466164	0.54452574	0.13425255	0.26533833	0.45547426	0.1310858	205.34674	152.20148	37.525196	74.165253	127.31052	36.640053	1.872	-1.874	1.872	-1.874	0.20245726	0.1638207	0.73466164	0.54452574	0.13425255	0.26533833	0.45547426	0.1310858	205.34674	152.20148	37.525196	74.165253	127.31052	36.640053	0.20245726	0.1638207	16.055555	8.2268429	6.1440001	14.788327	7.5388508	5.6089292	6.1937218	35.000725	17.357277	6.8698006	2	0	0	3	9	27.133842	0	0	24.524654	167.09579	45.843361	0	2.8285999	35.776459	30.157343	10.999887	20.926258	0	0	0	59.930767	0	162.10448	6.9454098	58.724319	0	35.776459	0	27.768711	52.929554	33.072853	111.62331	79.459999	0.91411853	279.51199	319.56686	2.3380001	2.742902	-163.06761	-857.14099	-68.385147	-9.11975	9.11975	-0.37358999	32.144466	7.9819803	-4.6984582	22.202948	0.000206569	-6.4880519	0.55109489	1.7181209	0.40163875	-0.3098838	26.901405	3.2513564	-161.78198	-850.76038	-72.379807	-9.3832502	9.3832502	-0.67676997	0.46140617	6019.3218	4.5393291	2.0110106	-145.48938	-832.18768	-83.347267	-8.8792496	8.8792496	-0.37272999	509.33908	251.03033	258.30875	412.54453	96.794556	469.92877	484.07062	7.2784281	14.141835	0.49285501	0.50714499	0.80996048	0.19003952	0.92262459	0.95038968	283.79968	1.2042388	0.016769202	4.3586621	1.1978977	0.5644291	242.57812
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1ccccc1OC)C(C)C	207	9	0.44444445	0.80000001	5	3.0045388	8.3664722	772	32	11	38	63.059628	1.6594639	18	6	0.15000001	11	40	0	6	0.15000001	29	0	12.722813	9.3009653	7.6241302	3.2320509	0	290.39099	20	0	14	0	0	0	4	1	0	1	22	14.112519	10.129392	9.7027082	4.1378636	0	0.49991596	5.4594316	106	1.7033697	1.5278217	-1.5278217	0.12706864	0.22725576	60.209858	88.229485	0	24.357187	0	0	0	62.005161	44.270424	18.842079	0	0	0	2.503756	0.99166578	0.42481291	0.008334243	0.008334243	0.57518709	0	297.91422	127.62142	2.503756	2.503756	172.79654	0	1.525	-1.528	1.525	-1.528	0.12721312	0.22709425	0.99166578	0.42481291	0.008334243	0.008334243	0.57518709	0	297.91422	127.62142	2.503756	2.503756	172.79654	0	0.12721312	0.22709425	14.917356	6.405827	2.9789076	12.61516	5.3663683	2.478353	3.3848796	44.744274	29.153727	8.1249065	3	0	0	0	12	18.842079	0	0	0	233.44411	35.319462	0	2.7232001	10.999887	38.349422	3.9819686	16.804737	0	36.076946	0	76.086235	0	122.12575	7.9914999	0	49.349308	0.69307917	9.2253971	5.513495	88.583488	16.804737	134.25543	43.18	0.75730526	300.41797	383.45303	3.4219999	6.985549	-146.56703	-1036.2605	82.334007	-8.2269201	8.2269201	-0.27303001	52.723541	9.1215591	-0.94267696	33.353683	0.036247991	0.15252924	0.68505782	3.3438005	1.5853451	6.1831894	34.29636	6.6244268	-148.46268	-1030.9906	30.054159	-8.9604301	8.9604301	-0.45098001	0.65600497	3070.9221	3.2519424	7.6783028	-132.83325	-1009.2111	47.2682	-8.7103901	8.7103901	-0.46972001	512.33069	314.72171	197.60899	507.84674	4.4839706	479.95062	301.94653	117.11272	178.00407	0.61429405	0.38570592	0.99124789	0.008752102	0.93679845	0.58935869	308.70065	1.0622442	0.23632301	3.0322156	1.5252501	1.474053	273.375
0	Clc1ccc2[N+](C)=C(C=CC=CC=CC=C3N(C)c4ccc(Cl)cc4C3(C)C)C(C)(C)c2c1.[Cl+3]([O-])([O-])([O-])[O-]	207	18	0.94444442	17	1	3.9177215	9.7611103	3822	60	12	69	112.27177	1.6271271	31	10	0.14084508	12	71	5	14	0.1971831	54	0	24.434654	18.505554	13.827806	9.0534182	0	577.93597	38	0	29	3	0	0	2	4	0	0	40	28.465891	20.81119	17.546585	11.903851	0	0.30891407	6.321928	202	0.0000000341	2.3665051	-2.3665051	0.08958859	0.10555402	113.13773	68.246178	23.238689	6.6995511	6.6995511	0	0	136.472	157.93376	14.74075	0	64.77565	0	0	0.87925339	0.6316852	0.1094287	0.12074659	0.3683148	0.011317883	520.46869	373.92218	64.77565	71.475204	218.0217	6.6995511	2.362	-2.3710001	2.362	-2.3710001	0.089754447	0.10544074	0.87925339	0.6316852	0.1094287	0.12074659	0.3683148	0.011317883	520.46869	373.92218	64.77565	71.475204	218.0217	6.6995511	0.089754447	0.10544074	32.513748	12.886858	7.8531857	28.671638	11.323899	6.8836894	8.5440722	83.658585	44.201416	15.242064	4	0	2	0	28	64.77565	0	14.74075	0	478.30435	26.798204	0	7.5569	3.1243138	4.6558404	100.00406	0	6.37115	68.551125	0	236.36261	0	217.11484	14.71394	101.90315	0	3.1243138	9.1278973	12.514709	229.36139	2.7567475	277.39572	74.529999	0.79060048	591.94391	731.00891	11.253	16.894032	-300.75122	-2485.6414	371.13004	-8.2520199	8.2520199	-1.9972	102.27745	39.53492	-9.918643	46.997486	0.074630678	-31.457956	-2.6146235	9.5669088	1.0881898	8.7181282	56.91613	19.337484	-298.7341	-2440.8901	449.39664	-8.6030102	8.6030102	-2.50565	3.6004324	31338.461	7.3637486	17.709375	-275.6207	-2459.0994	60.80735	-8.1722603	8.1722603	-2.8587401	887.40363	438.0961	449.30753	783.93469	103.46891	1034.783	1065.3082	11.211452	30.525217	0.49368301	0.50631702	0.88340265	0.11659735	1.1660793	1.2004776	600.93481	1.0812331	0.053872302	6.3056884	1.7258824	1.463576	534.51562
0	O=C1CCN2CCCCC2C1	207.5	6	0.5	1	3	2.2845867	6.6107807	144	14	0	26	35.078751	1.3491826	15	0	0	0	27	1	0	0	26	0	6.8825598	6.0270977	4.618382	3.5236034	0	153.22499	11	0	9	0	0	0	1	1	0	0	12	7.6817985	6.1044478	5.3601732	3.6329932	0	0.71860999	4.5849624	56	1.9376484	0.72422642	-0.72422642	0.18786313	0.41228217	97.721703	0	8.458519	0	0	0	0	30.594952	8.701313	0	0	0	13.566921	0	0.91469675	0.33238211	0.085303262	0.085303262	0.66761786	0	145.47649	52.863186	13.566921	13.566921	106.18022	0	0.72600001	-0.72399998	0.72600001	-0.72399998	0.18732782	0.41298342	0.91469675	0.33238211	0.085303262	0.085303262	0.66761786	0	145.47649	52.863186	13.566921	13.566921	106.18022	0	0.18732782	0.41298342	7.6388888	3.1640625	1.6	6.9914098	2.8679414	1.4377825	1.822814	27.743895	19.336105	4.4362826	2	0	0	0	8	13.566921	0	0	0	126.34103	8.458519	0	1.2038	0	8.8119249	27.844185	36.879158	0	0	0	0	94.342026	0	4.3453002	23.862217	3.1243138	0	3.9819686	0	94.342026	42.566769	0	20.309999	0.68085402	159.04341	225.04823	0.64099997	2.8656929	-81.831505	-455.70984	-51.246441	-9.3834105	9.3834105	0.89058	5.482058	3.1334047	-0.88197315	16.015442	0.19210747	-0.67565006	0.29966	1.7730367	0.071516201	-15.931594	16.897415	2.4840953	-82.116478	-452.43884	-47.398571	-9.9224501	9.9224501	0.70906001	0.50140911	842.99786	2.3455701	2.6766212	-76.088814	-445.73132	-56.803349	-9.3727503	9.3727503	0.81402999	344.34116	280.93701	63.404156	305.88858	38.452587	203.96027	45.90461	217.53285	158.05566	0.8158682	0.18413179	0.88832998	0.11167002	0.59232032	0.13331142	183.65027	0.93608248	0.13845341	2.0492477	1.4336872	0.76251131	163.6875
0	O=C1NC(C)=C(C(=O)OC)C(N1)c1cccc(OC)c1O	207.5	9	0.44444445	0.80000001	5	2.9158337	8.5373983	848	36	6	37	61.837166	1.6712748	16	8	0.21052632	6	38	3	8	0.21052632	29	0	11.889607	8.8094015	6.2166424	3.3213673	0	292.29099	21	0	14	0	0	0	2	5	0	0	22	15.568549	9.7401228	9.9896011	4.393847	0	0.46827638	5.4594316	106	2.2022188	2.3277955	-2.3277955	0.13789879	0.15335692	71.699562	48.008362	16.917038	17.238026	10.324173	14.708499	17.440542	31.002581	24.509808	0	0	13.566921	13.566921	13.048835	0.71696222	0.32768774	0.13759717	0.28303781	0.67231226	0.14544064	209.37538	95.695068	40.182674	82.655891	196.3362	42.473213	2.329	-2.3280001	2.329	-2.3280001	0.1378274	0.15335052	0.71696222	0.32768774	0.13759717	0.28303781	0.67231226	0.14544064	209.37538	95.695068	40.182674	82.655891	196.3362	42.473213	0.1378274	0.15335052	17.355371	7.5130072	3.6734693	13.483584	5.7576962	2.7857409	3.6968751	41.518688	24.559313	7.5039148	3	0	0	3	9	27.133842	0	0	11.365152	159.26743	60.773144	13.566921	1.2972	72.406616	12.57542	34.862103	0	3.185575	76.71006	0	52.929554	3.9819686	67.675087	7.38942	58.724319	36.385113	36.0215	23.596722	0	52.929554	12.57542	104.09375	96.889999	0.79151064	292.03128	369.28247	1.027	4.5568333	-174.68738	-1157.2382	-154.61148	-8.9509802	8.9509802	-0.040709998	56.562714	13.516228	-6.1729851	33.447643	0.092381537	-7.0213852	0.63579315	2.833946	1.1134	6.0367241	39.620628	4.3310947	-175.26294	-1148.8263	-163.18282	-8.8084402	8.8084402	-0.18257999	0.90702456	3119.6799	3.2669864	4.3764215	-160.36505	-1134.0852	-164.92551	-8.9908199	8.9908199	-0.16534001	506.1214	368.92737	137.19403	383.11539	123.00602	859.23181	319.38773	231.73334	539.84412	0.72893059	0.27106941	0.75696343	0.2430366	1.6976793	0.63104963	303.98676	1.0859529	0.14996681	3.0569463	1.8144847	1.1838193	269.15625
0	O=C(OC1CCC2(C)C(C1)CC1(OCCO1)C1C3CCC4(OCCO4)C3(C)CCC12)C	207.5	13	0.46153846	0.85714287	7	3.3575535	9.6432819	2302	66	0	69	90.460762	1.3110255	38	5	0.067567565	0	74	1	5	0.067567565	73	0	19.321522	16.872032	12.550219	9.93507	1	434.573	31	0	25	0	0	0	0	6	0	0	36	21.484917	16.949383	14.820481	10.012421	0	0.38402861	6.1699252	190	1.3562239	2.4059126	-2.4059126	0.10777443	0.14382643	159.8465	103.09857	0	2.2170887	0	14.708499	0	52.207878	37.495354	0	0	0	13.566921	12.518781	0.89689571	0.29264787	0.065929659	0.10310429	0.70735216	0.037174631	354.86539	115.78893	26.085701	40.794201	279.87067	14.708499	2.402	-2.405	2.402	-2.405	0.10782681	0.14386694	0.89689571	0.29264787	0.065929659	0.10310429	0.70735216	0.037174631	354.86539	115.78893	26.085701	40.794201	279.87067	14.708499	0.10782681	0.14386694	21.527779	7.2479172	2.9037037	20.895187	7.0277486	2.8133967	4.7369719	74.150131	52.079865	11.420785	5	0	0	0	24	23.581945	0	0	0	322.43698	17.212255	0	4.0569	0	7.7454643	85.330307	83.705032	17.643185	0	0	0	150.94725	99.978043	11.1934	78.861656	0	17.643185	6.4686494	0	150.94725	91.4505	99.978043	63.220001	0.72947389	395.65961	595.7348	5.5240002	2.0918286	-244.97102	-2337.4946	-288.58206	-9.8534403	9.8534403	1.18805	121.0477	28.12635	-5.4676061	45.034508	0.000000173	-2.4599712	0.54484588	11.500274	0.1124821	35.841721	50.502113	2.1474552	-245.80251	-2289.2544	-220.92535	-10.36485	10.36485	0.98659998	0.30900842	7985.8931	4.2867718	2.1426284	-230.33821	-2302.2837	-266.15723	-10.27137	10.27137	1.07994	656.29681	564.67334	91.623466	596.83893	59.457851	1356.3453	220.35443	473.04987	1135.9908	0.86039323	0.13960676	0.90940404	0.090595976	2.0666645	0.33575425	447.43021	1.0158767	0.10548164	3.8303583	2.00019	1.2440214	427.78125
0	O=C1C(O)=C(Oc2cc(OC)cc(O)c21)c1ccc(OCc2ccccc2)c(O)c1	207.5	16	0.5	1	8	3.7334039	9.4961195	2645	52	18	48	69.326141	1.4442946	18	9	0.17647059	18	51	2	9	0.17647059	31	0	15.955243	12.98061	9.0453358	6.6569715	0	406.38998	30	0	23	0	0	0	0	7	0	0	33	21.250347	15.129027	14.473565	9.3240643	0	0.37824166	6.044394	160	1.3284281	2.7630689	-2.7630689	0.08073137	0.12991139	27.206198	106.51618	25.375559	8.458519	39.431038	0	0	63.483059	61.274521	0	0	0	13.566921	30.813889	0.77717078	0.4496856	0.11799456	0.22282925	0.55031443	0.10483468	292.31403	169.13838	44.38081	83.811844	206.98749	39.431038	2.7650001	-2.76	2.7650001	-2.76	0.080650993	0.13007246	0.77717078	0.41710368	0.11799456	0.22282925	0.58289635	0.10483468	292.31403	156.88348	44.38081	83.811844	219.2424	39.431038	0.080650993	0.13007246	23.168043	10.29244	5.1679688	16.626986	7.2954378	3.6310089	4.0433712	58.096275	26.383726	10.785125	4	0	0	3	15	13.566921	0	0	0	222.42747	75.17942	40.700764	4.4537001	83.770119	5.6876111	0	25.385227	33.418941	40.627296	0	181.67528	0	47.143398	10.82519	23.862217	83.770119	25.385227	41.017292	5.2434282	197.35811	5.6876111	35.383869	105.45	0.78167641	376.12589	519.89545	4.348	3.8896456	-235.58301	-1693.2104	-159.25439	-8.8332396	8.8332396	-0.49821001	110.14391	22.804129	5.0084581	73.71418	0.013073263	-7.0221071	1.8177675	5.0160708	0.25315249	6.7786903	68.705727	3.6804597	-236.26125	-1679.693	-189.91289	-8.7081499	8.7081499	-0.49913001	0.72247034	11417.246	5.3004065	3.6118097	-219.22771	-1666.7323	-169.14992	-8.8601904	8.8601904	-0.49423	680.41211	430.25989	231.98694	514.68732	165.72478	1189.6686	640.284	198.27295	549.38464	0.63235193	0.34095064	0.75643468	0.24356529	1.748453	0.94102377	406.10394	1.0983977	0.027604578	5.4635539	1.7954929	0.907749	369.98438
0	O=C(OCC)C(C(=O)C)C(=O)C=Cc1ccc(OC)c(OCc2ccccc2)c1	207.5	16	0.5	1	8	3.7564371	9.4152308	2572	42	12	53	73.988983	1.3960186	24	14	0.25925925	12	54	4	15	0.27777779	38	0	16.714556	14.265066	9.1964302	6.9860868	1	396.439	29	0	23	0	0	0	0	6	0	0	30	21.225405	16.104084	13.955928	9.2920246	0	0.37091795	5.9068904	138	1.8170955	2.4070346	-2.4070346	0.11638136	0.14347145	50.589973	106.67953	16.917038	16.917038	0	14.708499	0	78.677147	85.784325	0	0	0	40.700764	7.5112681	0.8496471	0.5081979	0.11520595	0.15035293	0.4918021	0.035146967	355.56506	212.67351	48.212032	62.920528	205.81209	14.708499	2.4059999	-2.405	2.4059999	-2.405	0.11637573	0.14345114	0.8496471	0.5081979	0.11520595	0.15035293	0.4918021	0.035146967	355.56506	212.67351	48.212032	62.920528	205.81209	14.708499	0.11637573	0.14345114	25.262222	13.420118	8.2152777	18.661089	9.7981758	5.9464879	6.3049874	61.295033	34.858967	11.100882	3	0	0	0	18	40.700764	0	0	0	303.30286	56.053844	0	3.8912001	21.999775	19.120686	82.58654	20.926258	10.781946	35.383869	0	158.78867	17.643185	98.065147	10.8818	82.58654	21.999775	4.4107962	16.858006	0	179.71492	57.690128	102.0359	78.900002	0.73118943	418.4856	542.18372	3.4997399	4.3487897	-225.32033	-1667.7981	-160.37875	-8.9072304	8.9072304	-0.65502	82.422066	12.661053	-2.2104299	51.381886	0.081027426	-6.1138287	0.89429712	4.2539172	0.81257749	13.149883	53.592316	4.0910416	-225.99474	-1651.5815	-160.06693	-8.8459396	8.8459396	-0.67258	1.1285456	10169.854	5.0648799	4.0812407	-210.5457	-1643.4508	-162.61491	-9.0180597	9.0180597	-0.72566003	725.67554	447.85947	277.8161	633.93384	91.741714	1077.5498	668.14771	170.04337	409.40213	0.61716211	0.38283789	0.87357754	0.12642249	1.484892	0.92072511	445.58984	1.0148026	0.12227757	4.8052182	1.9834598	1.6802988	390.65625
0	[Cl+3]([O-])([O-])([O-])[O-].[Cl+3]([O-])([O-])([O-])[O-].[nH+]1c2ccccc2ccc1C(Cc1ccc([N+](C)C)cc1)c1ccccc1	207.5	13	0.92307693	12	1	3.4417098	9.2869854	1912	42	22	63	110.2608	1.7501714	26	7	0.109375	23	64	0	7	0.109375	41	0	21.478485	14.944711	13.262517	7.8092365	0	553.39496	37	0	25	2	0	0	2	8	0	0	38	27.639618	17.35516	17.20351	10.898979	0	0.30937752	6.2479277	182	0.0000000192	3.2220929	-3.2220929	0.14063621	0.096065126	39.514507	136.05049	6.6995511	6.6995511	6.6995511	0	17.238026	62.138008	110.29414	29.481501	0	129.6882	0	0	0.71786082	0.60899854	0.23817697	0.28213918	0.39100146	0.04396221	390.87775	331.60184	129.6882	153.62578	212.90167	23.937576	3.2190001	-3.221	3.2190001	-3.221	0.14072694	0.096243404	0.71786082	0.56398541	0.23817697	0.28213918	0.43601459	0.04396221	390.87775	307.09204	129.6882	153.62578	237.41148	23.937576	0.14072694	0.096243404	33.207756	15.699537	14.271605	28.04821	13.195168	11.952559	10.002725	74.312614	41.427383	13.822369	8	0	4	0	24	129.5513	0	35.164078	5.6825762	359.05051	20.098654	0	2.8540699	19.909843	0	200.00812	0	9.1278973	84.662781	4.4107962	269.36487	0	2.7567475	11.68974	219.91797	0	0	13.538693	7.4738488	283.51617	0	65.794373	155.14	0.83575457	544.50354	662.15009	9.3179998	112.09673	-314.13449	-2379.2756	635.49438	-7.8593502	7.8593502	-4.6580501	90.600586	10.84983	-8.9770145	68.776596	0.043796476	-158.76675	0.78718048	7.9519248	11.570912	2.1912587	77.753609	111.13403	-313.07184	-2274.0115	778.22681	-7.4746099	7.4746099	-3.44909	26.557833	35341.613	7.9914498	118.0341	-288.6203	-2391.8459	51.392429	-10.45771	10.45771	-4.2803602	889.6319	429.65894	444.62167	586.9317	302.70016	1383.0721	1432.1263	14.962721	49.054241	0.48296261	0.49978161	0.65974671	0.34025329	1.5546566	1.6097966	541.70239	1.2822591	0.057327706	6.2623286	2.3268511	1.4994022	431.57812
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1)c1ccccc1OC	207.5	11	0.45454547	0.83333331	6	3.2332129	8.620285	1046	34	17	36	60.814331	1.6892869	14	4	0.1025641	17	39	0	4	0.1025641	22	0	12.748137	9.2735023	7.8152699	4.2767091	0	310.38098	22	0	16	0	0	0	4	1	0	1	25	14.940947	10.828063	10.864505	6.1329932	0	0.47938794	5.643856	120	1.4160354	1.6076797	-1.6076797	0.12954159	0.21596697	24.997658	66.117081	13.741035	11.190562	13.166624	0	0	26.718348	105.54494	18.842079	0	3.8753545	0	2.503756	0.93182451	0.5493055	0.022250323	0.06817548	0.4506945	0.045925155	267.1517	157.48448	6.3791108	19.545734	129.21295	13.166624	1.609	-1.608	1.609	-1.608	0.12927283	0.21579602	0.93182451	0.5493055	0.022250323	0.06817548	0.4506945	0.045925155	267.1517	157.48448	6.3791108	19.545734	129.21295	13.166624	0.12927283	0.21579602	15.5232	6.8571429	3.04	11.859602	5.1664934	2.2674627	2.785116	45.597103	22.140898	8.7777672	2	0	0	1	14	18.842079	0	0	9.4210396	210.78819	35.319462	0	3.1691999	10.999887	52.990814	0	0	3.185575	36.076946	0	164.30215	2.3471277	37.462971	8.6522703	0	46.102474	0.69307917	10.776131	23.401724	158.78867	0	67.603409	51.970001	0.77929884	286.69745	398.28238	3.5639999	6.0829453	-155.19797	-1061.4924	146.79042	-8.43682	8.43682	-0.66534001	69.039513	13.159575	3.5278935	40.047386	0.058970377	-4.4194088	-0.62657464	5.7871685	0.83538723	10.612992	36.519493	5.7977953	-156.9935	-1060.2609	86.179428	-8.9387197	8.9387197	-0.50797999	0.62858272	4301.9976	3.7229526	6.5410438	-140.32582	-1032.2717	120.2982	-8.8705502	8.8705502	-0.9052	543.67542	299.215	244.4604	523.8468	19.828608	481.43695	393.09232	54.754608	88.344627	0.55035597	0.44964403	0.96352857	0.036471408	0.88552278	0.72302759	320.53052	1.0740408	0.11227315	3.7521985	1.6047435	1.2572562	288.98438
0	O=C1NC(C)=C(C(=O)OC(C)(C)C)C(N1)c1occc1	207.60001	8	0.5	1	4	2.8977399	8.3867731	762	28	5	38	61.059628	1.6068323	18	8	0.20512821	5	39	3	8	0.20512821	31	0	11.942394	9.3094015	6.3276901	4.032692	0	278.30798	20	0	14	0	0	0	2	4	0	0	21	14.913849	10.085422	9.2766752	4.8189321	0	0.48464775	5.3923173	104	2.1196725	2.0862172	-2.0862172	0.15391073	0.22306989	57.884182	33.509583	15.869866	17.238026	0	14.708499	17.440542	99.500519	0	0	0	13.566921	13.566921	5.2812943	0.77625883	0.45714149	0.11233166	0.22374119	0.54285848	0.11140953	224.00218	131.91565	32.415134	64.564178	156.6507	32.14904	2.089	-2.0869999	2.089	-2.0869999	0.15366204	0.22280785	0.77625883	0.45714149	0.11233166	0.22374119	0.54285848	0.11140953	224.00218	131.91565	32.415134	64.564178	156.6507	32.14904	0.15366204	0.22280785	16.371881	6.405827	4.25	12.73939	4.9136457	3.2259326	3.1298425	42.050274	26.745726	7.3565512	2	0	0	2	10	27.133842	0	0	11.365152	180.21735	52.314625	0	2.3447001	36.0215	12.57542	34.862103	0	5.4488211	15.449669	0	55.192799	3.9819686	157.16628	7.1772399	68.231667	0	36.0215	15.373112	0	55.192799	12.57542	133.30406	80.57	0.75903153	288.56635	366.66196	1.308	3.8755641	-161.95401	-1100.36	-102.2526	-9.3065796	9.3065796	-0.1027	30.282665	10.734942	-8.6565008	12.553963	0.1392896	-4.4015341	0.27306134	1.8216823	0.9268105	4.759727	21.210463	3.6412296	-162.50423	-1089.7347	-114.67029	-9.3070803	9.3070803	-0.22944	0.8414439	2700.2761	3.1148794	3.7425768	-148.96422	-1078.1283	-116.60801	-9.1628199	9.1628199	-0.23401999	488.48459	329.5199	158.96471	400.23703	88.247566	688.367	331.75934	170.55518	356.6077	0.67457581	0.32542419	0.81934422	0.18065578	1.4091889	0.6791603	306.17487	1.0487965	0.18264301	2.5749676	2.0843003	1.1004575	265.35938
0	Cl.Oc1c(OC)ccc2c(c[nH0]cc12)Cc1ccccc1	208	11	1	0	0	3.140063	8.3454828	808	32	16	37	57.262905	1.5476462	16	5	0.13157895	17	38	0	5	0.13157895	21	0	12.430679	9.9032593	6.4582014	5.1058245	0	301.77298	21	0	17	1	0	0	1	2	0	0	22	13.949383	11.53517	9.7920246	7.0993195	0	0.46827638	5.4594316	104	0.0000000751	1.5600863	-1.5600863	0.13937919	0.22867155	69.228798	51.184631	24.890404	0	10.324173	0	0	27.581837	73.529427	36.07946	0	0	5.6825762	10.271297	0.91489518	0.49597856	0.051668681	0.085104845	0.50402141	0.033436168	282.49457	153.14459	15.953873	26.278046	155.62801	10.324173	1.5599999	-1.558	1.5599999	-1.558	0.13910256	0.22913992	0.91489518	0.46779823	0.051668681	0.085104845	0.53220177	0.033436168	282.49457	144.44328	15.953873	26.278046	164.32932	10.324173	0.13910256	0.22913992	17.355371	8.0222225	3.8548484	13.43143	6.1228161	2.9108465	3.9161036	45.472687	21.147312	8.7740278	2	0	0	1	16	5.6825762	0	0	0	252.72824	19.420795	13.566921	4.3417702	36.385113	16.78553	0	0	6.37115	54.252274	0	163.07693	0	62.98835	8.61728	0	53.170643	0	16.858006	5.1459289	176.79941	0	87.885361	42.349998	0.74783945	308.77261	403.52646	4.678	5.553421	-156.88658	-976.38324	-33.08828	-8.4440203	8.4440203	-0.59719998	70.406746	8.659337	0.58431929	52.092693	0.001354175	-3.0594771	0.65232539	8.0590601	2.6603885	0.94197774	51.508373	5.181005	-156.3331	-970.52808	-28.97068	-8.3669996	8.3669996	-0.67022997	1.0036818	7806.6533	5.0861864	5.3668027	-144.24651	-958.44128	-32.022591	-8.5667496	8.5667496	-0.66507	628.95947	363.54099	258.71329	568.76483	60.194672	567.12396	403.07529	104.82772	164.04868	0.57800382	0.41133538	0.90429485	0.095705166	0.90168601	0.6408605	335.44916	1.0397003	0.12712838	3.9734428	1.871074	1.4167336	290.25
0	Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl	208	6	0.33333334	0.5	4	2.2940331	7.362936	258	25	6	16	28	1.75	2	0	0	6	17	1	0	0	10	0	9.5591774	4.2071066	5.0682635	2.1035533	0	271.914	14	0	8	4	0	0	0	2	0	0	15	10.455666	4.7485585	6.536581	2.7415817	0	0.61744827	4.9068904	76	2.2536995	0.8894574	-0.8894574	0.33274457	0.34471443	2.2085397	43.769592	0	0	0	14.708499	0	0	118.32779	0	0	0	13.566921	2.503756	0.84222692	0.68892229	0.082377777	0.15777308	0.31107774	0.075395301	164.30592	134.39847	16.070677	30.779177	60.68663	14.708499	0.89099997	-0.889	0.89099997	-0.889	0.33221099	0.34533185	0.84222692	0.68892229	0.082377777	0.15777308	0.31107774	0.075395301	164.30592	134.39847	16.070677	30.779177	60.68663	14.708499	0.33221099	0.34533185	10.515555	3.5387523	1.4545455	12.377003	4.2191219	1.7512584	3.7300057	25.737585	6.7404141	5.4975867	1	0	0	0	11	13.566921	0	0	0	162.88232	17.212255	0	4.3421998	0	7.7454643	10.999887	0	30.233366	0	0	14.002426	0	177.52083	5.71665	34.862103	0	0	6.37115	14.002426	20.926258	7.7454643	156.59457	26.299999	1.1353583	195.0851	239.49617	4.0229998	3.6111825	-138.201	-610.28406	-62.052528	-10.15319	10.15319	-1.4837	34.385277	11.260008	-0.30801201	20.900442	0.000102714	-2.9592586	0.59121805	2.0978372	0.020477034	-0.46433309	21.208454	2.88199	-134.99048	-602.51801	-67.823151	-10.66375	10.66375	-1.9231499	0.54357821	2153.4829	2.8141997	3.6648619	-122.82658	-593.90295	-69.398521	-9.5847902	9.5847902	-1.30779	373.81357	108.11332	265.70026	307.17999	66.633583	96.328964	236.20752	157.58693	139.87856	0.2892172	0.71078277	0.82174647	0.17825352	0.25769255	0.63188589	206.931	1.4196848	0.026500102	1.9580083	1.6653987	0.31874126	191.53125
0	O=C1Cc2ccccc2C(=O)Cc2ccccc21	208	8	0.375	0.60000002	5	2.7346807	8.0805616	538	32	12	30	38.187168	1.2729056	12	0	0	12	32	2	0	0	18	0	9.8495121	9.0330153	5.9771624	5.5689139	0	236.26999	18	0	16	0	0	0	0	2	0	0	20	12.53517	10.53517	8.7540197	7.5993195	0	0.53921634	5.321928	96	1.7776897	1.1043152	-1.1043152	0.15187815	0.26414645	38.881248	34.123089	0	16.917038	0	0	0	4.4170794	98.03923	0	0	0	27.133842	0	0.87638992	0.59035695	0.1236101	0.1236101	0.40964308	0	192.37769	129.59015	27.133842	27.133842	89.921379	0	1.102	-1.102	1.102	-1.102	0.15245008	0.26497278	0.87638992	0.59035695	0.1236101	0.1236101	0.40964308	0	192.37769	129.59015	27.133842	27.133842	89.921379	0	0.15245008	0.26497278	13.005	5.5510206	2.6592798	8.7209339	3.6256845	1.7032171	1.7566308	37.765514	15.034484	7.0619445	2	0	0	0	14	27.133842	0	0	0	166.9191	16.917038	0	2.85074	0	11.375222	0	0	60.466732	37.736813	0	141.14548	0	0	6.8952999	47.724434	0	0	12.7423	0	178.88228	11.375222	0	34.139999	0.71592176	219.51154	330.02209	3.1400001	0.063600317	-123.73392	-779.60303	-12.15578	-9.6824102	9.6824102	-0.26563999	64.211075	3.2965562	0.49752125	36.515297	0.011252155	-2.7300644	0.98506796	3.3064735	0.078986272	20.09643	36.017776	0.025806976	-123.94189	-774.04999	-16.36409	-9.5829697	9.5829697	-0.38984999	0.003977949	2058.9241	2.9519968	0.069720872	-115.65048	-765.19104	-20.38275	-9.7936897	9.7936897	-0.32718	432.08231	233.7681	198.31422	369.62228	62.460018	257.61243	218.54227	35.453869	39.070164	0.54102677	0.45897326	0.85544419	0.14455584	0.59621149	0.50578851	249.12958	1.0072795	0.053451672	2.8979633	1.583128	0.66999805	234.5625
0	O=[N+]([O-])c1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)OCC	208	11	0.45454547	0.83333331	6	3.1939728	8.6392002	1044	35	6	37	64.47892	1.7426735	15	7	0.18421052	6	38	4	7	0.18421052	28	0	12.082314	8.5938578	6.6343021	4.1058245	0	305.29001	22	0	14	0	0	0	3	5	0	0	23	16.275656	9.5769854	10.434759	5.2507834	0	0.4530769	5.523562	110	2.0493865	2.1583176	-2.1583176	0.1487266	0.15150578	56.801674	54.191528	0	17.238026	0	21.408051	17.440542	64.213699	0	0	0	13.566921	47.497971	2.7775381	0.6520552	0.43388861	0.21631531	0.3479448	0.56611139	0.13162948	192.44493	128.05614	63.842426	102.69102	167.07982	38.848595	2.1589999	-2.158	2.1589999	-2.158	0.14867994	0.15152919	0.6520552	0.43388861	0.21631531	0.3479448	0.56611139	0.13162948	192.44493	128.05614	63.842426	102.69102	167.07982	38.848595	0.14867994	0.15152919	18.340265	8.203125	4.5211182	13.690819	6.0314279	3.2877698	3.7534175	41.951897	22.806105	7.7112713	2	0	0	2	11	27.133842	0	0	11.365152	159.25401	81.982948	0	1.8813	36.0215	19.661037	34.862103	71.861267	3.185575	5.9423227	0	70.572739	3.9819686	93.270996	7.69488	65.809937	0	86.956512	13.109866	2.7567475	70.572739	33.501678	66.652031	113.25	0.81628144	295.13596	374.00089	1.659	6.0198436	-182.93599	-1199.8228	-75.531982	-9.6613998	9.6613998	-1.2258	47.796497	10.471785	-8.021719	30.324121	0.13421217	-8.8311138	1.0301386	3.4124949	1.0820116	2.4237478	38.34584	6.0547681	-183.46428	-1192.0947	-66.947647	-9.8933401	9.8933401	-1.39991	1.1092457	3837.8101	3.5455649	5.8419361	-166.62109	-1172.9491	-98.238548	-9.4397497	9.4397497	-1.34193	516.75317	323.37335	193.37981	348.96515	167.78801	698.16309	417.31363	129.99355	280.84946	0.62577915	0.37422085	0.67530334	0.32469663	1.3510572	0.80756861	312.3179	1.1289397	0.18510602	2.7068083	2.2000363	1.1645758	270.42188
0	Brc1c(O)c(CN(C)C)c(O)c(Br)c1C(=O)O	208	8	0.5	1	4	2.7342381	7.9104772	480	29	6	28	53.332909	1.9047468	11	8	0.2857143	6	28	1	8	0.2857143	21	0	12.332131	6.2071066	6.1531138	2.1035533	0	369.009	17	2	10	0	0	0	1	4	0	0	17	13.325909	6.7485585	7.7686319	2.7415817	0	0.52255934	5.0874629	84	2.8888211	1.726422	-1.726422	0.17003426	0.20754443	49.523952	23.629993	0	0	30.972517	14.708499	0	133.72708	0	0	0	0	13.566921	23.30262	0.71478385	0.58941948	0.12738603	0.28521615	0.41058052	0.1578301	206.88103	170.59662	36.869541	82.55056	118.83496	45.681019	1.726	-1.726	1.726	-1.726	0.17033604	0.207416	0.71478385	0.58941948	0.12738603	0.28521615	0.41058052	0.1578301	206.88103	170.59662	36.869541	82.55056	118.83496	45.681019	0.17033604	0.207416	15.058824	5.7600002	3.0625	16.42354	6.317163	3.3735938	6.1029515	35.342724	17.543278	6.8879514	5	0	0	4	9	0	0	0	0	184.26962	31.625538	54.267685	2.7955999	50.770454	10.869778	0	25.385227	30.233366	65.794373	0	6.110209	0	120.83463	7.1174898	23.862217	53.894768	25.385227	16.858006	6.110209	18.439579	7.7454643	157.70256	81	1.1208919	289.43158	329.21014	2.5999999	8.8765955	-157.26463	-871.82141	-118.95411	-9.3650999	9.3650999	-0.87761998	61.579201	5.4064589	-1.7996358	39.616798	0.082649939	-7.4946232	1.0031698	3.8078218	5.9886599	11.662302	41.416435	8.159997	-157.21626	-867.1037	-129.5533	-9.3942204	9.3942204	-1.07959	1.0659001	3644.1748	3.1425424	8.7044373	-147.37862	-859.25317	-137.56924	-9.2772102	9.2772102	-0.68830001	465.19003	192.07404	273.11597	337.92801	127.26199	331.51981	471.39816	81.041931	139.87837	0.41289374	0.58710629	0.72643006	0.27356991	0.71265459	1.0133455	274.32468	1.5054871	0.11898173	2.8008873	1.3731834	0.96613055	245.10938
0	O=C1CC2CC(CCC2(C)C2CC(C(=O)O)C3(C)C(CCC3C(C)CCC(=O)O)C12)C(=O)O	208	15	0.46666667	0.875	8	3.522876	9.8168964	2879	68	0	71	95.347885	1.3429279	38	12	0.16216215	0	74	4	12	0.16216215	70	0	19.957397	16.982763	12.608963	11.121646	0	462.58298	33	0	26	0	0	0	0	7	0	0	36	24.292164	17.292164	15.406463	11.36501	0	0.3512581	6.1699252	186	1.6459651	2.7539086	-2.7539086	0.095592573	0.12028988	166.69113	0	8.458519	0	30.972517	44.125496	0	60.909191	56.243034	0	0	0	54.267685	23.30262	0.65690213	0.43760803	0.17432696	0.34309787	0.562392	0.16877089	292.30188	194.72253	77.570305	152.66832	250.24767	75.098015	2.7550001	-2.753	2.7550001	-2.753	0.095462792	0.12023247	0.65690213	0.43760803	0.17432696	0.34309787	0.562392	0.16877089	292.30188	194.72253	77.570305	152.66832	250.24767	75.098015	0.095462792	0.12023247	26.074074	9.465066	4.283165	23.276815	8.4184771	3.7993386	5.9380403	76.712135	45.373867	12.150258	7	0	0	6	22	13.566921	0	0	0	248.17012	52.584019	81.401527	4.3367	0	28.924004	95.448868	76.155678	35.286369	0	0	0	169.81564	99.978043	11.92754	95.448868	0	111.44205	0	0	169.81564	28.924004	99.978043	128.97	0.74161327	444.97021	623.75232	3.3770001	6.3402548	-264.38214	-2460.7263	-305.28149	-9.7508898	9.7508898	0.038770001	734.40747	418.35617	-3.7845423	165.1703	0.44349852	-12.01123	6.2557573	120.35502	2.9473608	25.2444	168.67131	6.2047329	-265.30804	-2382.3284	-254.3065	-10.11079	10.11079	-0.25920999	1.306891	9951.6035	4.6382241	6.1392679	-248.24908	-2432.5591	-323.12527	-9.8555803	9.8555803	0.00834	665.50867	424.3804	241.12827	389.37671	276.13196	1169.168	663.82611	183.25212	505.34186	0.63767827	0.36232176	0.58508134	0.41491866	1.7568035	0.99747181	454.36215	1.0432855	0.14722656	3.9404039	1.565352	1.5119374	443.39062
0	FC(F)(F)C1N=NC(=N1)N=Cc1ccc(C)cc1	208	11	0.45454547	0.83333331	6	3.2664323	7.9920931	695	22	6	26	47.402798	1.8231845	8	4	0.14814815	6	27	4	5	0.18518518	17	0	9.3094988	6.3867512	5.003222	2.8600423	0	253.207	18	0	11	0	3	0	4	0	0	0	19	13.173362	7.3449349	8.4485083	3.9072669	0	0.52150291	5.2479277	92	1.6731522	1.3439978	-1.3439978	0.35718134	0.16126958	29.542074	21.326929	11.190562	0	0	15.681574	9.0455017	20.956217	70.070236	0	41.408482	5.6825762	0	0	0.86478841	0.61411721	0.025266657	0.1352116	0.38588279	0.10994495	194.49451	138.11751	5.6825762	30.409653	86.786644	24.727076	1.488	-1.487	1.488	-1.487	0.29704303	0.1466039	0.7897647	0.61411721	0.050533313	0.2102353	0.38588279	0.15970199	177.62137	138.11751	11.365152	47.282791	86.786644	35.917641	0.29704303	0.1466039	14.409972	5.9698215	4.2666669	9.9206934	4.0105958	2.8146725	2.2104383	30.765345	16.314655	5.9543567	4	0	0	0	12	30.207232	0	0	0	162.13042	26.872137	0	2.9279201	0	10.761308	17.214357	0	6.37115	66.897072	0	70.572739	0	78.206352	6.2126002	0	111.77741	7.7595162	6.37115	0	70.572739	3.0017917	50.540371	49.439999	0.88381588	224.90416	286.49292	5.5847602	8.330739	-164.70354	-812.36127	3.0353	-10.26667	9.1187496	-6.1799302	42.992664	15.11545	3.3135786	26.596643	0.000759044	-0.46493939	-0.67072409	2.0403774	0.31923071	-0.089843132	23.283066	8.9263859	-164.11043	-812.92621	-40.56443	-10.28507	9.448	-6.4499798	0.44628856	4234.083	4.0892329	8.9319935	-147.17383	-778.89911	-26.480921	-10.36323	9.2364597	-6.4382901	457.78848	186.05574	271.73273	403.46375	54.324745	276.85095	404.06659	85.677002	127.21564	0.40642294	0.59357709	0.88133222	0.11866779	0.60475731	0.88264906	243.00768	1.2076346	0.009308848	4.0583453	1.2141941	0.39155877	209.67188
0	O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=C1N=C(OC1=O)c1ccccc1	208	16	0.5	1	8	3.7490299	9.1734781	2129	39	17	39	63.062935	1.6169983	12	4	0.095238097	17	42	4	5	0.11904762	21	0	13.863872	10.928204	8.0266743	5.9700847	0	360.32498	27	0	20	0	0	0	2	5	0	0	30	18.802753	13.104083	13.097357	8.5824833	0	0.41024774	5.9068904	144	1.2200912	2.1046047	-2.1046047	0.15143608	0.21636437	41.181789	55.212666	23.61659	12.949531	0	6.6995511	14.708499	49.019615	61.274521	0	0	5.6825762	50.001724	2.503756	0.75345856	0.52185774	0.18023202	0.24654144	0.47814229	0.066309422	243.25471	168.48219	58.188057	79.596107	154.36862	21.408051	2.108	-2.105	2.108	-2.105	0.15132828	0.21615201	0.75345856	0.52185774	0.18023202	0.24654144	0.47814229	0.066309422	243.25471	168.48219	58.188057	79.596107	154.36862	21.408051	0.15132828	0.21615201	20.280001	9.212018	4.9507437	13.305816	5.9366646	3.1480732	2.9256356	49.411514	20.484484	9.6853218	2	0	0	0	15	19.249496	0	0	0	198.14705	96.912735	0	4.1992998	0	19.645681	34.862103	50.935009	8.6343956	29.049623	0	202.70943	17.643185	2.7567475	9.7846403	51.455067	16.78553	50.935009	11.391144	11.391144	194.07503	30.203249	0	97.620003	0.80137128	322.85083	449.63553	4.4349999	7.04287	-205.30717	-1323.8036	44.080631	-8.8977203	8.8977203	-1.96831	63.832394	17.586164	-3.7470355	41.512657	0.000181093	-10.402707	0.34213471	4.0235043	0.16229762	0.36775348	45.259693	7.3273449	-205.75085	-1318.157	17.76861	-8.8565197	8.8565197	-1.89528	1.5316976	10289.138	5.3437028	6.7454515	-188.25407	-1295.4604	4.5469499	-8.9814701	8.9814701	-1.97139	609.58026	326.52463	283.05566	451.29193	158.28835	688.31396	595.83215	43.468983	92.481781	0.53565484	0.46434516	0.74033225	0.25966775	1.1291604	0.97744656	354.46805	1.0922042	0.0000143	5.1913252	1.6769544	0.019655421	329.90625
0	Brc1cc([N+](=O)[O-])c([O-])c(c1)C=CC1=[N+](Cc2ccccc2)c2ccccc2C1(C)C	208	13	0.46153846	0.85714287	7	3.4877355	9.6469889	2606	54	18	52	81.332909	1.5640944	21	7	0.12727273	18	55	3	8	0.14545454	34	0	18.795794	14.71266	10.695272	8.156971	0	477.358	31	1	25	0	0	0	2	3	0	0	34	22.172998	17.018297	14.78573	11.068082	0	0.36875206	6.0874629	168	1.4805939	2.3046947	-2.3046947	0.11279916	0.35754108	69.026314	59.47805	8.5307722	19.891876	6.6995511	6.6995511	0	64.213699	150.1226	0	0	0	33.931049	13.566921	0.85908687	0.60587293	0.10990819	0.14091313	0.3941271	0.03100493	371.26331	261.83426	47.497971	60.897072	170.32611	13.399102	2.3050001	-2.3039999	2.3050001	-2.3039999	0.11279827	0.3576389	0.85908687	0.60587293	0.10990819	0.14091313	0.3941271	0.03100493	371.26331	261.83426	47.497971	60.897072	170.32611	13.399102	0.11279827	0.3576389	24.134949	10.092	5.0865054	18.723907	7.7588477	3.8847101	4.6863213	65.658653	28.441347	12.41147	0	1	1	0	23	13.566921	13.566921	0	0	341.15753	62.48822	0	7.1306	0	11.741457	42.683342	50.935009	9.5567245	0	0	214.77332	17.643185	136.5592	12.54333	51.668053	0	50.935009	9.5567245	8.5685997	230.15779	20.399931	112.60612	71.889999	0.82020915	432.1604	581.99548	7.796	12.046658	-226.02193	-1826.5652	100.51629	-8.4323397	8.4323397	-1.9216	121.18762	24.384708	2.2087834	64.591209	0.3754926	-37.574078	-1.1788553	8.5408621	1.0151485	24.474203	62.382427	23.444473	-226.09363	-1821.3569	127.37171	-7.04529	7.04529	-2.6526699	5.5351305	9826.6045	4.5371132	23.970566	-209.81313	-1809.296	94.016518	-7.1263399	7.1263399	-2.7716401	684.27911	326.15543	358.12369	580.39276	103.8863	751.78821	825.11694	31.968258	73.328712	0.47664091	0.52335906	0.84818137	0.1518186	1.0986574	1.2058194	457.62753	1.119204	0.15105397	3.3825605	2.3706388	1.3146546	426.51562
0	S1C(=N)NC(=O)C1=NNc1cccc([N+](=O)[O-])c1	208	10	0.5	1	5	3.1596851	8.0161037	668	23	6	25	51.551067	2.0620427	7	3	0.11538462	6	26	4	5	0.1923077	16	0	9.6533184	4.809401	5.5362048	2.0713673	0	265.25299	18	0	9	0	0	0	5	3	0	1	19	13.120955	5.7151785	8.5585508	2.9663265	0	0.52150291	5.2479277	90	1.7388437	1.8442937	-1.8442937	0.15413229	0.16261756	31.209358	21.089579	0	47.699276	0	19.649082	0	32.015522	12.254904	0	13.296394	0	59.831665	0	0.66470295	0.4952566	0.25240552	0.33529702	0.5047434	0.082891509	157.56503	117.39848	59.831665	79.480743	119.64729	19.649082	1.845	-1.844	1.845	-1.844	0.15392955	0.16268981	0.66470295	0.4952566	0.25240552	0.33529702	0.5047434	0.082891509	157.56503	117.39848	59.831665	79.480743	119.64729	19.649082	0.15392955	0.16268981	14.409972	6.43787	3.9958377	10.93936	4.8013282	2.9410582	2.9179697	31.313551	13.466449	6.3147674	3	0	0	3	6	22.987961	0	0	15.103616	87.022629	82.121918	17.742489	0.88997	18.01075	32.047615	23.862217	50.935009	0	16.663008	0	102.24471	0	37.733036	6.7615499	30.947832	16.663008	100.61772	0	23.401724	70.572739	7.0737691	32.21954	123.16	0.93144637	237.04578	284.77539	1.959	3.940639	-148.90532	-800.47479	68.64431	-8.7798796	8.7798796	-1.2996	46.502113	16.280552	-4.8760543	23.267632	0.000644474	-10.907225	-0.41283807	2.7639141	0.97598457	4.6022091	28.143686	3.3633397	-150.69659	-798.591	64.147842	-9.5115805	9.5115805	-1.32693	1.1228576	3913.1873	3.8409193	4.0546107	-132.1469	-773.08832	54.909248	-9.0009699	9.0009699	-1.39684	446.23672	215.22163	231.01509	282.39853	163.83818	397.08389	425.99182	15.793459	28.907915	0.48230371	0.51769626	0.63284469	0.36715531	0.88985038	0.95463192	244.04442	1.2475156	0.0000527	3.6406918	1.4299495	0.026438562	212.625
0	Brc1ccc2oc3CCC(C)(c4cc(oc4c3c2c1)C)c1ccccc1OC	208.5	11	0.45454547	0.83333331	6	3.208813	9.3630333	1754	56	20	49	68.088127	1.3895537	21	5	0.094339624	21	53	0	5	0.094339624	32	0	17.721722	14.533015	10.260691	7.8498411	0	437.33298	28	1	24	0	0	0	0	3	0	0	32	19.465891	16.34457	13.508187	10.182488	0	0.40790597	6	162	1.4760182	1.7354411	-1.7354411	0.082423277	0.26479748	83.022118	57.586304	33.834076	0	0	0	0	90.932053	99.137238	0	0	0	0	7.5112681	0.97980964	0.53109759	0.02019033	0.02019033	0.46890238	0	364.51178	197.58055	7.5112681	7.5112681	174.4425	0	1.734	-1.734	1.734	-1.734	0.082468279	0.26528257	0.97980964	0.53109759	0.02019033	0.02019033	0.46890238	0	364.51178	197.58055	7.5112681	7.5112681	174.4425	0	0.082468279	0.26528257	19.933594	7.6018324	3.2600307	16.056757	6.0713358	2.5879078	3.4816418	61.698654	29.995346	11.395762	0	0	0	0	20	0	0	0	0	307.27148	49.803867	0	7.0977898	10.999887	0	0	0	17.268791	73.266968	0	160.24416	18.868406	117.84955	11.4846	19.014692	10.999887	0	22.51222	19.098675	178.88228	0	147.98999	35.509998	0.81202275	372.02307	538.57233	6.9879999	3.3935063	-202.64836	-1618.2822	12.11367	-8.2617998	8.2617998	-0.44735	76.441727	13.664512	-2.8562746	50.009342	0.10017465	-4.2528558	0.78857505	8.6120958	0.38417268	3.267025	52.865616	2.7177212	-202.8241	-1605.0668	-16.38974	-8.4198704	8.4198704	-0.61746001	0.93729889	8574.4189	4.4278841	2.6671312	-190.76115	-1595.9573	-5.5547099	-8.3573599	8.3573599	-0.53877997	640.1261	388.88452	251.24159	626.52838	13.597719	674.32574	435.65292	137.64293	238.67284	0.60751235	0.39248765	0.97875774	0.02124225	1.0534264	0.68057358	404.38904	1.1341807	0.1457337	3.5719299	1.9491428	1.3635873	385.59375
0	Oc1ccc(cc1OC)Cc1[nH0]ccc2cc(OC)c(O)cc21	208.5	12	0.5	1	6	3.327656	8.7489271	1214	38	16	40	60.331604	1.5082902	17	8	0.19047619	17	42	0	8	0.19047619	25	0	12.906696	10.748559	7.1256137	4.9718494	0	311.33701	23	0	18	0	0	0	1	4	0	0	25	16.396976	12.275657	11.117723	6.8240647	0	0.45137304	5.643856	120	1.598323	1.9026588	-1.9026588	0.11427265	0.18777338	86.181854	62.14957	33.834076	0	20.648346	0	0	65.691597	12.254904	0	0	0	5.6825762	20.542593	0.84731036	0.33933741	0.085428029	0.15268967	0.66066259	0.067261629	260.112	104.17167	26.225168	46.873512	202.81384	20.648346	1.901	-1.902	1.901	-1.902	0.11415045	0.18769716	0.84731036	0.33933741	0.085428029	0.15268967	0.66066259	0.067261629	260.112	104.17167	26.225168	46.873512	202.81384	20.648346	0.11415045	0.18769716	17.811199	7.9200001	3.9837031	13.203322	5.7847457	2.8771048	3.3207767	47.323483	23.736519	8.7505341	3	0	0	2	13	5.6825762	0	0	0	208.90144	45.541142	27.133842	3.2539699	72.770226	16.78553	0	0	5.9423227	89.636139	0	128.21939	0	20.973713	8.7424603	0	89.555756	0	26.916035	5.1459289	141.94186	0	70.767738	71.809998	0.74404174	306.9855	418.44022	3.306	3.8246179	-174.57941	-1186.0024	-84.199242	-8.69942	8.69942	-0.61764997	87.208344	20.283844	1.4171023	58.29847	0.007883487	-3.3662469	0.92300612	6.3064179	0.15787646	1.3887236	56.881367	3.7419598	-175.04607	-1176.7987	-96.494339	-8.6143503	8.6143503	-0.667	0.60765874	4681.9204	3.8779004	3.6677604	-161.75493	-1165.1727	-87.004356	-8.7797899	8.7797899	-0.69518	544.69092	414.84183	129.84908	452.89359	91.797333	788.61432	246.97295	284.99274	541.64136	0.76160961	0.2383904	0.83146894	0.16853105	1.4478198	0.45341855	330.45459	1.0773488	0.11453363	3.611438	1.9365991	1.2222124	288.98438
0	O=CC1(C)CCCC23C(=O)OC(CC13)C13C(=O)C(=C)C(CC(OC(=O)C)C12)C3O	208.5	9	0.44444445	0.80000001	5	2.9194553	9.5040226	1696	72	0	55	78.004372	1.4182613	26	6	0.10169491	0	59	5	7	0.11864407	54	0	16.680796	13.784093	10.405647	8.4197206	1	402.44299	29	0	22	0	0	0	0	7	0	0	33	20.930357	14.516144	13.64059	8.9910879	0	0.39679351	6.044394	178	1.7164769	2.4622231	-2.4622231	0.10939053	0.15843576	99.790009	36.041718	22.770269	8.458519	10.324173	29.416998	0	37.013794	49.750259	0	0	0	40.700764	26.341974	0.70387852	0.42652017	0.18591559	0.29612145	0.57347983	0.11020587	253.82457	153.80679	67.042732	106.78391	206.80168	39.741173	2.4619999	-2.4619999	2.4619999	-2.4619999	0.10926076	0.15840779	0.70387852	0.42652017	0.18591559	0.29612145	0.57347983	0.11020587	253.82457	153.80679	67.042732	106.78391	206.80168	39.741173	0.10926076	0.15840779	20.877869	6.5089288	2.2857144	17.813034	5.5203505	1.9300442	3.3908341	61.670616	36.087383	10.091004	5	0	0	1	19	54.267685	0	0	0	223.53601	42.88303	13.566921	1.3612	25.385227	21.178539	156.9998	0	13.232388	3.185575	0	0	94.342026	98.752823	9.8179798	117.44864	25.385227	13.232388	22.591522	0	94.342026	21.178539	118.89804	106.97	0.78830606	360.60849	510.51617	0.359	4.2159719	-234.5704	-2067.4377	-58.452969	-8.9949303	8.9949303	-1.3802	515.87561	302.23141	0.87698001	112.53087	0.084365323	-10.762053	-0.40326759	74.751633	0.42316815	26.820015	111.62601	4.8882375	-235.31575	-2029.3926	-23.47592	-8.9539299	8.9539299	-1.3272099	0.56336355	4311.6172	3.2731652	3.6650381	-219.23709	-2055.9905	-81.415077	-9.0365295	9.0365295	-1.50994	546.62512	355.65744	190.96767	408.62177	138.00334	875.6286	470.16241	164.68977	405.46622	0.65064234	0.34935766	0.74753565	0.25246432	1.6018814	0.86011857	369.38812	1.1040961	0.21921264	2.6729753	2.0710616	1.2514911	364.5
0	O=C1NC2=Cc3ccccc3C2(O)Cc2ccccc21	209	9	0.44444445	0.80000001	5	2.8207226	8.3844023	692	40	12	33	46.872421	1.4203764	13	1	0.027777778	12	36	2	1	0.027777778	22	0	10.758721	9.4032593	6.6168885	5.6891575	0	263.29599	20	0	17	0	0	0	1	2	0	0	23	13.742276	11.03517	9.6824884	7.7886419	0	0.51481563	5.523562	116	1.6400526	1.5117539	-1.5117539	0.16962907	0.24970259	19.440624	45.088024	0	8.6190128	10.324173	12.949531	0	31.135427	85.784325	0	0	0	13.566921	7.9044313	0.80944347	0.58936864	0.091440424	0.19055656	0.41063136	0.099116132	190.06741	138.39111	21.471352	44.745056	96.421364	23.273705	1.513	-1.511	1.513	-1.511	0.16920027	0.24950364	0.80944347	0.58936864	0.091440424	0.19055656	0.41063136	0.099116132	190.06741	138.39111	21.471352	44.745056	96.421364	23.273705	0.16920027	0.24950364	13.648394	5.0253062	2.1176472	9.6306753	3.4748602	1.4426587	1.6732625	41.292309	15.829691	7.6208963	2	0	0	2	15	13.566921	0	0	5.6825762	166.9191	19.649082	13.566921	2.5262699	43.395977	5.2587838	0	0	36.604515	21.625153	0	141.14548	17.643185	0	7.6044998	23.862217	25.385227	18.01075	15.499047	0	160.01389	22.901968	0	49.330002	0.73488069	234.81247	358.284	2.971	3.9135458	-138.78767	-928.96289	34.948429	-8.4763203	8.4763203	-1.1859	281.87531	158.17172	0.0804803	70.211136	3.6513269	-2.9140844	2.6349349	20.661337	0.44004178	27.078037	70.024017	4.1119757	-138.8255	-913.1983	142.08415	-7.93994	7.93994	-1.47032	0.7602722	2240.1499	2.9168656	4.2806678	-128.43431	-911.69971	18.51273	-8.6614599	8.6614599	-1.36833	450.84909	258.5863	192.26277	382.56924	68.279839	391.24109	290.50906	66.323532	100.73203	0.57355404	0.42644596	0.84855276	0.15144722	0.86778724	0.64435989	263.85873	1.0350066	0.22260664	2.5951982	1.6852678	1.2244458	254.39062
0	O1CCOC11CCC2(C)C(=CCC3C4CCC(OCCC)C4(C)CCC32)C1	209	14	0.5	1	7	3.4265802	9.203743	1743	54	0	65	77.238678	1.1882873	38	6	0.086956523	0	69	1	6	0.086956523	68	0	17.596777	16.372032	11.597458	10.087482	0	374.565	27	0	24	0	0	0	0	3	0	0	31	18.70046	16.57914	13.007532	10.392178	0	0.41972107	5.9541965	160	1.3454741	1.7573448	-1.7573448	0.098891445	0.21396777	160.31551	68.930603	0	1.1085443	0	0	0	60.909191	70.706474	0	0	0	0	7.5112681	0.97967076	0.37654632	0.020329209	0.020329209	0.62345368	0	361.97031	139.12694	7.5112681	7.5112681	230.35464	0	1.757	-1.76	1.757	-1.76	0.099032439	0.21363637	0.97967076	0.37654632	0.020329209	0.020329209	0.62345368	0	361.97031	139.12694	7.5112681	7.5112681	230.35464	0	0.099032439	0.21363637	18.992716	6.7680135	2.8102834	18.435507	6.5616908	2.7222264	4.4802999	69.984131	47.289867	10.695879	3	0	0	0	24	7.5112681	0	0	0	330.88693	0	0	5.4875002	0	0	39.468311	62.778774	13.232388	3.185575	0	17.643185	169.81564	99.978043	10.6369	32.999664	0	13.232388	9.6542244	0	187.45883	62.778774	99.978043	27.690001	0.67271203	369.4816	556.7984	5.3990002	0.42687821	-197.7178	-1814.6471	-163.7133	-9.1307697	9.1307697	1.28334	96.261742	21.497124	-1.6304625	45.739685	0.073750287	-3.7431445	0.30978701	9.6509447	0.374715	18.990446	47.370148	0.39281166	-198.36562	-1782.3832	-113.49382	-9.5201998	9.5201998	0.83945	0.17887203	6949.5688	4.3074012	0.44274032	-186.9953	-1791.4288	-148.57768	-9.3129597	9.3129597	1.1228499	635.63031	528.33838	107.29189	616.70673	18.923529	928.29059	188.83372	421.04651	739.45685	0.83120394	0.16879606	0.97022873	0.029771283	1.4604254	0.29708108	422.30103	0.93655884	0.1117153	4.1451707	1.5627903	1.3854752	399.9375
0	Clc1ccc(cc1)C1C(C#N)=C2Sc3ccccc3N2C(N)=C1C#N	209	11	0.45454547	0.83333331	6	3.1243796	9.0340271	1320	47	12	36	59.352928	1.6486925	11	4	0.1025641	12	39	2	4	0.1025641	23	2	14.473782	10.196153	8.7131433	5.5147429	0	362.84399	25	0	19	1	0	0	4	0	0	1	28	17.551678	12.26722	12.151397	7.7659864	0	0.43513325	5.8073549	138	1.6180307	1.4687951	-1.4687951	0.085017428	0.19849385	19.669285	99.005356	17.238026	0	0	0	0	51.228157	98.362183	0	35.484978	0	6.6511192	0	0.97969985	0.58517569	0.020300139	0.020300139	0.41482431	0	320.98798	191.72644	6.6511192	6.6511192	135.91266	0	1.4680001	-1.4680001	1.4680001	-1.4680001	0.085149862	0.19891009	0.97969985	0.58517569	0.020300139	0.020300139	0.41482431	0	320.98798	191.72644	6.6511192	6.6511192	135.91266	0	0.085149862	0.19891009	18.367348	7.5526471	3.1217415	14.039073	5.7035284	2.3361375	3.2028902	50.254723	17.365276	10.00443	2	0	0	1	18	35.484978	0	0	17.742489	233.94804	26.565727	0	4.2768679	36.0215	0	0	95.322205	3.185575	11.371711	4.4107962	144.64609	0	74.124931	9.8777399	0	62.118713	4.6750479	50.620842	39.154541	141.14548	0	71.368187	76.839996	0.8096171	327.6391	448.16739	4.184	7.3722649	-172.43727	-1226.9303	168.37263	-8.4058704	8.4058704	-0.80919999	76.071564	24.62121	-1.0909387	46.692402	0.16909666	-6.0421395	-3.939369	8.0940056	0.28121665	0.43421578	47.78334	6.9839692	-173.14148	-1219.9874	150.23404	-8.8092203	8.8092203	-0.92439002	0.59269923	5370.1865	3.847111	6.7345581	-154.74071	-1193.1313	167.20799	-8.6363297	8.6363297	-1.05778	566.47186	242.68088	323.79099	559.6936	6.7782416	356.25552	475.32516	81.110107	119.06964	0.42840764	0.57159233	0.98803431	0.011965716	0.62890244	0.83909756	344.54123	1.1054944	0.17639682	3.2906888	1.6504198	1.3820769	328.21875
0	FC(F)(F)C=1[nH0]2[nH0]c(N)c(N=Nc3cccc(C)c3)c2N=C(C)C=1	209	11	0.45454547	0.83333331	6	3.318882	8.8772535	1340	38	11	37	65.776039	1.7777307	13	6	0.15384616	11	39	3	7	0.17948718	25	0	12.834063	8.8867512	6.9695868	4.1487174	0	334.30499	24	0	15	0	3	0	6	0	0	0	26	17.482763	10.076985	11.253038	5.5595322	0	0.43739632	5.7004399	130	1.6423879	1.9612988	-1.9612988	0.22148256	0.14451836	32.291866	28.026482	23.937576	29.080677	0	0	9.0455017	76.468605	24.509808	18.842079	45.146946	5.6825762	6.6511192	0	0.92866069	0.59162849	0.041155774	0.071339317	0.40837154	0.030183543	278.30405	177.30113	12.333695	21.379198	122.3821	9.0455017	1.96	-1.959	1.96	-1.959	0.22142857	0.14446145	0.92866069	0.59162849	0.041155774	0.071339317	0.40837154	0.030183543	278.30405	177.30113	12.333695	21.379198	122.3821	9.0455017	0.22142857	0.14446145	18.781065	7.3188691	4.2332363	13.200116	5.0582218	2.8903728	2.7820466	43.33931	21.780691	8.1226273	4	0	0	1	12	33.945694	0	0	17.742489	184.83932	49.179329	0	4.6983199	32.897186	28.955841	0	0	3.185575	50.111546	0	90.972672	0	121.70171	8.50914	0	113.43147	7.7595162	3.185575	12.926083	121.11311	2.7567475	66.652031	80.919998	0.85016602	299.68323	393.22318	3.2997601	1.7014326	-207.85315	-1294.5706	20.16028	-8.6712704	8.6712704	-1.28845	54.626209	11.486633	3.1956959	36.885323	0.033598777	-3.7164075	-0.84999704	3.4298046	1.2446202	3.6408472	33.689625	2.8888135	-207.33981	-1294.1744	-28.99135	-8.9850302	8.9850302	-1.6171	0.59360915	5753.3672	4.1484857	2.4437828	-185.16765	-1251.3163	-24.37278	-8.82619	8.82619	-1.57092	566.25671	303.32123	262.93546	541.26251	24.994169	594.50958	515.09058	40.385754	79.419014	0.53566027	0.4643397	0.95586073	0.044139288	1.0498942	0.9096415	322.80756	1.1670495	0.065877199	3.9600554	1.9591491	1.0164098	286.45312
0	ON=C1CC(=NO)C2(C)CCC1C2(C)C	209	6	0.33333334	0.5	4	2.3279989	7.5698776	304	31	0	33	49.352608	1.4955336	18	5	0.14705883	0	34	2	7	0.20588236	32	0	9.487525	7.6986704	5.3934722	4.5462589	1	210.27699	15	0	11	0	0	0	2	2	0	0	16	11.267585	7.8533711	6.9696922	4.7389817	0	0.59002918	5	84	2.3558414	1.0918057	-1.0918057	0.22587514	0.24360462	76.947487	13.399102	0	0	20.648346	0	0	17.402626	56.243034	21.770523	0	0	22.332287	0	0.81210113	0.51476222	0.0976303	0.18789889	0.48523775	0.09026859	185.76277	117.74847	22.332287	42.980633	110.99493	20.648346	1.095	-1.091	1.095	-1.091	0.22557078	0.24381302	0.81210113	0.51476222	0.0976303	0.18789889	0.48523775	0.09026859	185.76277	117.74847	22.332287	42.980633	110.99493	20.648346	0.22557078	0.24381302	11.484375	3.5	1.3254437	10.10025	3.0479052	1.1449467	2.0523071	35.166275	19.677727	5.6995506	4	0	0	2	9	21.770523	0	0	0	137.85938	13.399102	33.931049	2.493	0	5.513495	51.208206	0	4.4107962	38.799725	0	0	56.605217	99.978043	5.9356599	0	38.799725	55.618999	0	0	56.605217	5.513495	99.978043	65.18	0.72883046	228.74341	288.51291	1.605	1.865851	-117.29129	-753.19269	79.866531	-5.9495502	5.9495502	-1.84983	244.38887	150.59442	-0.71219939	55.936005	0.27521613	-3.7095242	3.0102859	23.056707	0.12564053	12.356893	56.480072	1.2787005	-117.72025	-733.30573	72.330788	-6.31814	6.31814	-2.6756001	0.10184231	1302.4653	2.4887838	1.2935729	-107.80297	-730.28314	90.08802	-6.11552	6.11552	-2.1716299	398.07083	283.94733	114.12351	300.1326	97.938232	310.9223	124.50875	169.82381	186.41356	0.71330851	0.28669146	0.75396782	0.24603218	0.78107285	0.31278041	229.95004	1.0151412	0.75208765	1.7486024	1.5861322	1.5164402	207.14062
0	O=C(OC)C=1Cc2cc3CC(=C(Cc3cc2CC=1C(=O)OC)C(=O)OC)C(=O)OC	209	13	0.46153846	0.85714287	7	3.489233	9.5413284	2383	55	6	52	76.20787	1.465536	22	12	0.22222222	6	54	6	12	0.22222222	42	0	17.249113	13.983128	9.249114	5.9831276	0	414.41	30	0	22	0	0	0	0	8	0	0	32	21.999271	15.170844	14.336468	7.5656462	0	0.37005648	6	156	1.7651231	2.562963	-2.562963	0.11327054	0.12289611	177.75313	59.715405	0	0	0	58.833996	0	8.8341589	24.509808	0	0	0	54.267685	10.015024	0.68746489	0.24782796	0.16318341	0.31253511	0.75217205	0.1493517	270.8125	97.626671	64.282707	123.11671	296.30252	58.833996	2.556	-2.5639999	2.556	-2.5639999	0.11345853	0.12285491	0.68746489	0.24782796	0.16318341	0.31253511	0.75217205	0.1493517	270.8125	97.626671	64.282707	123.11671	296.30252	58.833996	0.11345853	0.12285491	24.638672	10.744802	5.1679688	18.859253	8.1434898	3.8894348	5.119338	59.805447	35.546555	10.697098	4	0	0	0	18	54.267685	0	0	0	255.153	68.849022	0	1.16888	0	30.981857	139.44841	0	12.7423	229.75139	0	35.286369	0	0	10.3374	139.44841	0	0	25.4846	0	110.75999	30.981857	141.53548	105.2	0.78560829	393.9292	527.50208	2.608	0.15116216	-246.4482	-1833.1797	-285.59857	-9.3613796	9.3613796	-0.47736001	74.986282	10.523512	-5.7868385	49.597672	0.08631286	-10.255546	0.82233131	3.0465784	0.45421854	10.90988	55.38451	0.09018869	-247.24324	-1815.1976	-283.28629	-9.6313	9.6313	-0.56472999	0.004404262	10128.34	4.9437218	0.18854442	-229.61659	-1805.578	-283.50433	-9.3856697	9.3856697	-0.44716001	700.86249	544.91687	155.94563	580.69196	120.17052	1392.8075	399.84457	388.97122	992.96289	0.77749467	0.22250532	0.82853907	0.17146091	1.9872764	0.57050365	417.875	1.0585185	0.029117597	4.7150445	2.3067143	0.80456948	391.5
0	Sc1oc([nH0][nH0]1)CC[nH0]1c2ccccc2[nH0]c1C	209	10	0.5	1	5	3.0768855	8.022357	631	24	14	30	53.167618	1.7722539	12	5	0.15625	15	32	0	5	0.15625	17	0	10.762358	7.2236147	6.1178408	3.1809037	1	260.32098	18	0	12	0	0	0	4	1	0	1	20	12.53517	8.1293917	8.7371836	4.1354284	0	0.53921634	5.321928	96	1.5234374	1.4671415	-1.4671415	0.18695171	0.28333148	51.751339	30.460646	18.971661	0	12.949531	14.925592	0	43.257484	50.872795	18.842079	0	5.6825762	0	2.503756	0.85587955	0.48421359	0.03271687	0.14412045	0.51578641	0.11140359	214.15601	121.15869	8.1863317	36.061455	129.05878	27.875124	1.47	-1.4680001	1.47	-1.4680001	0.18639456	0.28337875	0.85587955	0.48421359	0.03271687	0.14412045	0.51578641	0.11140359	214.15601	121.15869	8.1863317	36.061455	129.05878	27.875124	0.18639456	0.28337875	13.005	5.5510206	2.8049672	9.5942383	4.0153046	1.9994893	2.1402104	37.223515	21.934484	7.2203588	3	0	0	0	8	24.524654	0	0	0	160.13493	54.968544	0	2.2974899	0	52.010635	0	0	7.3479137	77.868011	0	74.861008	0	51.765594	6.993	9.5073462	52.010635	3.3851526	7.3479137	4.2882738	107.88072	0	79.433128	95.540001	0.80078584	250.21747	325.08194	2.6719999	3.3181615	-131.8569	-799.3772	101.65411	-8.9547997	8.9547997	-0.62096	17.451038	3.3494077	-2.8232865	14.736917	0.00217004	-3.3564091	-0.12064688	1.6582494	0.12979318	-2.1750574	17.560204	3.0323365	-133.67679	-798.80011	33.656441	-8.9296598	8.9296598	-0.70054001	0.26313037	3598.1233	3.7177777	3.3405168	-118.5276	-775.97137	61.584919	-8.9510403	8.9510403	-1.20507	479.19	251.06262	228.1274	431.12741	48.062611	369.06204	334.89102	22.935223	34.171032	0.52393126	0.47606876	0.89970028	0.10029969	0.77017891	0.69886893	270.97278	1.0768887	0.035133943	3.118885	1.9062705	0.5846054	241.73438
0	O=C1C=C(NCc2c[nH0]ccc2)C(=O)c2ccccc12	209	11	0.45454547	0.83333331	6	3.2001963	8.3320665	840	31	12	32	48.98045	1.5306391	12	3	0.088235296	12	34	3	3	0.088235296	19	0	10.666969	8.9032593	6.2804704	4.7522707	1	264.284	20	0	16	0	0	0	2	2	0	0	22	13.949383	10.53517	9.7540197	6.6910715	0	0.49991596	5.4594316	104	1.5389471	1.4517438	-1.4517438	0.14085959	0.19783451	71.886909	45.088024	8.6190128	8.458519	8.458519	0	0	14.463444	61.274521	0	0	0	32.953308	0	0.83514547	0.4326843	0.13118237	0.16485453	0.5673157	0.033672146	209.79044	108.69127	32.953308	41.411827	142.51099	8.458519	1.45	-1.451	1.45	-1.451	0.14068966	0.19779463	0.83514547	0.4326843	0.13118237	0.16485453	0.5673157	0.033672146	209.79044	108.69127	32.953308	41.411827	142.51099	8.458519	0.14068966	0.19779463	14.917356	6.8400002	3.4425001	9.9141445	4.4380789	2.1945548	2.1999879	39.965515	17.014484	7.665978	3	0	0	1	13	32.816418	0	0	5.6825762	178.18359	23.61659	0	2.4007001	18.01075	28.160751	0	0	57.281158	2.7567475	0	157.931	0	18.439579	7.4467702	47.724434	16.78553	18.01075	12.313473	0	176.37057	11.375222	0	59.060001	0.74286926	251.20226	355.76114	1.931	2.3032017	-141.64977	-870.91937	21.64176	-9.0284796	9.0284796	-1.32977	57.073048	9.0035505	1.0680381	43.823833	0.005553597	-2.0900247	1.0178248	2.5980146	0.26609081	0.62426955	42.755798	1.4324839	-141.87241	-865.95605	16.938761	-9.3043804	9.3043804	-1.23487	0.28467891	3962.1523	3.8719537	1.3369439	-129.68829	-850.87219	9.7640896	-9.11831	9.11831	-1.40766	494.28088	311.71384	182.56702	407.17819	87.102669	451.98508	264.90475	129.14684	187.08034	0.63064116	0.36935887	0.82377899	0.176221	0.91442966	0.53593969	280.06372	1.0269687	0.042109147	3.8873432	1.4080685	0.79770273	257.34375
0	S(Cc1c(C)c(CSC2OCC(O)C(O)C2O)c(C)c(CSC2OCC(O)C(O)C2O)c1C)C1OCC(O)C(O)C1O	209	16	0.4375	0.77777779	9	3.8438511	10.530472	6273	78	6	84	134.32094	1.5990587	42	21	0.24137931	6	87	0	21	0.24137931	81	0	26.094746	17.170843	16.901724	8.2854052	0	654.81897	42	0	27	0	0	0	0	12	0	3	45	30.877586	17.634945	19.827183	9.1815405	0	0.29071587	6.4918532	222	1.4607415	5.2632937	-5.2632937	0.039906491	0.073501535	96.012917	121.63083	64.787331	0	92.917557	0	0	69.49427	0	59.281853	0	0	0	77.419128	0.70709574	0.35456526	0.1331269	0.29290426	0.64543474	0.15977737	411.20718	206.19525	77.419128	170.33669	375.34863	92.917557	5.2709999	-5.2620001	5.2709999	-5.2620001	0.039840639	0.073546179	0.70709574	0.35456526	0.1331269	0.29290426	0.64543474	0.15977737	411.20718	206.19525	77.419128	170.33669	375.34863	92.917557	0.039840639	0.073546179	34.865185	15.059688	7.7037039	36.719334	15.880785	8.1309214	13.884092	93.849304	58.502693	15.721596	12	0	0	9	30	7.5112681	0	0	0	387.71796	0	122.10229	-1.25634	228.46704	0	105.71893	62.778774	19.113449	0	0	0	0	248.33736	15.84372	32.999664	228.46704	0	91.832718	0	51.700695	62.778774	196.63667	209.75999	0.84380931	581.54388	776.02722	-0.89899999	4.0934138	-367.13199	-3448.1565	-521.5611	-8.2339497	8.2339497	0.097120002	171.03072	18.895948	10.64351	90.689445	0.020935034	-7.4326282	1.1140246	15.196573	7.086482	45.113785	80.045937	5.1347613	-373.00531	-3398.6885	-486.27078	-9.0676298	9.0676298	-0.068389997	0.83393109	23207.131	5.9531946	4.9307714	-343.8295	-3379.0417	-451.05209	-8.6821499	8.6821499	-0.15869001	915.83392	647.08307	268.75085	566.87244	348.96152	3410.7749	1414.167	378.33221	1996.6078	0.70655066	0.29344934	0.61896855	0.38103142	3.7242286	1.5441304	629.52728	1.154025	0.067716025	4.697978	3.9035335	1.2225221	567.42188
0	O=C1NC(C)=C(C(=O)OCC)C(N1)c1cccc(OC)c1O	209	10	0.5	1	5	3.0100439	8.6693611	977	37	6	40	65.605476	1.6401368	18	9	0.21951219	6	41	3	9	0.21951219	32	0	12.596715	9.5165081	6.8041759	4.0284739	0	306.31799	22	0	15	0	0	0	2	5	0	0	23	16.275656	10.447229	10.489601	5.1009536	0	0.4530769	5.523562	110	2.1925457	2.365705	-2.365705	0.13568904	0.15089945	59.498066	58.694267	16.917038	17.238026	10.324173	14.708499	17.440542	49.750259	24.509808	0	0	13.566921	13.566921	13.048835	0.73273301	0.37004948	0.12993029	0.26726702	0.62995052	0.13733672	226.60747	114.44274	40.182674	82.655891	194.82062	42.473213	2.3659999	-2.3659999	2.3659999	-2.3659999	0.13567202	0.15088758	0.73273301	0.37004948	0.12993029	0.26726702	0.62995052	0.13733672	226.60747	114.44274	40.182674	82.655891	194.82062	42.473213	0.13567202	0.15088758	18.340265	8.203125	4.1103301	14.425564	6.3731003	3.1648867	4.1788893	44.612274	26.745726	7.9737182	3	0	0	3	10	27.133842	0	0	11.365152	175.07591	60.773144	13.566921	1.6873	72.406616	12.57542	34.862103	20.926258	3.185575	41.326191	0	52.929554	3.9819686	101.0011	7.85112	58.724319	36.385113	36.0215	23.596722	0	52.929554	33.501678	102.0359	96.889999	0.77802622	309.26337	393.71164	1.368	3.0074751	-181.44057	-1268.6398	-159.12459	-9.0404997	9.0404997	-0.25334999	58.93866	13.757514	-5.089838	36.391659	0.010841702	-7.2275105	0.98032534	3.3710055	1.7381914	4.4273148	41.481499	3.3045211	-182.04279	-1253.1832	-165.61874	-8.9450102	8.9450102	-0.23571	0.55826724	3275.8828	3.2702272	2.6613655	-166.84665	-1247.1495	-168.5563	-9.0189896	9.0189896	-0.40349999	514.78766	356.54898	158.23865	413.67111	101.11652	843.59491	374.39264	198.31033	469.20224	0.69261372	0.30738628	0.80357623	0.19642375	1.6387241	0.72727591	321.85959	1.0693477	0.1381726	2.9084415	2.0281854	1.0811136	286.45312
0	S=C1NC(C)=C(C(=O)OCCC)C(N1)c1cccc([N+](=O)[O-])c1	209	11	0.45454547	0.83333331	6	3.17905	8.7836847	1158	36	6	40	72.032005	1.8008002	17	8	0.19512194	6	41	4	8	0.19512194	31	0	13.605917	9.3009653	7.5425506	4.6058245	0	335.384	23	0	15	0	0	0	3	4	0	1	24	16.982763	10.284093	10.934759	5.7507834	0	0.43892586	5.5849624	114	2.1047742	1.8815998	-1.8815998	0.15563227	0.16560397	78.499069	54.191528	48.622536	0	0	21.408051	0	29.65753	43.257484	0	0	0	47.771751	2.503756	0.78005224	0.37798741	0.15426113	0.21994779	0.62201262	0.065686658	254.22815	123.19052	50.275509	71.683556	202.72119	21.408051	1.881	-1.88	1.881	-1.88	0.15576822	0.16595745	0.78005224	0.37798741	0.15426113	0.21994779	0.62201262	0.065686658	254.22815	123.19052	50.275509	71.683556	202.72119	21.408051	0.15576822	0.16595745	19.326389	8.909091	4.9886622	15.776988	7.2014785	4.0024076	4.9398975	47.143482	25.174519	8.7955914	2	0	0	2	12	44.951431	0	0	11.365152	175.06252	77.70903	0	2.2083001	36.0215	15.115602	34.862103	71.861267	3.185575	5.9423227	0	70.572739	22.850374	114.60081	8.8768797	41.94772	0	86.956512	13.109866	2.7567475	89.441139	28.956244	111.84406	128.27	0.81442481	325.91171	411.80472	2.832	3.5618138	-184.19992	-1316.9453	-22.07391	-9.1630697	9.1630697	-1.37604	58.388042	13.846799	-1.9411528	36.734791	0.10693086	-6.0253229	0.93063807	3.3741682	0.76522946	3.394716	38.675945	3.142524	-186.15852	-1303.1831	-8.13591	-9.3836002	9.3836002	-1.44361	0.61536992	3882.6409	3.4024553	4.3789763	-168.39577	-1288.4004	-34.00951	-9.2146997	9.2146997	-1.56367	544.12378	359.41089	184.71288	419.33017	124.79359	676.05188	347.26022	174.698	328.79166	0.66053152	0.33946851	0.77065223	0.2293478	1.2424598	0.63820076	342.08752	1.1165509	0.36771163	2.3370349	2.2004788	1.41716	300.375
0	O=C(O)C#Cc1cccc(C#CC(=O)O)c1	209	10	0.5	1	5	3.1446953	7.6650391	511	17	6	22	31.578171	1.4353714	6	6	0.27272728	6	22	2	8	0.36363637	12	2	8.0203247	6.309401	4.1768289	3.3213673	0	214.17599	16	0	12	0	0	0	0	4	0	0	16	11.966255	7.9662552	7.5753875	5.2659864	0	0.54356444	5	72	2.2078264	1.4361238	-1.4361238	0.23462264	0.22359657	36.034069	17.061544	0	0	20.648346	0	29.416998	36.764713	43.871895	0	0	27.133842	0	15.535081	0.59051663	0.54447585	0.18841164	0.4094834	0.45552418	0.22107176	133.73222	123.30553	42.668922	92.734268	103.16096	50.065342	1.436	-1.436	1.436	-1.436	0.23467967	0.22353761	0.59051663	0.54447585	0.18841164	0.4094834	0.45552418	0.22107176	133.73222	123.30553	42.668922	92.734268	103.16096	50.065342	0.23467967	0.22353761	14.0625	7.3499999	6.3699999	8.7113533	4.3898091	3.700671	2.3900735	28.328758	8.4752417	5.6827002	4	0	0	4	10	0	0	0	0	130.88504	29.416998	54.267685	0.55881602	0	15.490929	47.724434	118.89275	6.37115	0	0	70.572739	0	0	5.5469599	47.724434	0	50.770454	74.493446	0	70.572739	15.490929	0	74.599998	0.78961724	226.46648	271.24026	2.789	5.6445231	-125.62337	-579.43182	-36.281731	-10.23278	10.23278	-1.2858	16.254688	0.39739746	-2.1119833	14.541544	0.000341506	-9.7837753	0.005519145	1.3083951	0.27405697	0.001491228	16.653528	5.5577235	-125.93523	-578.42578	-55.627079	-9.9740496	9.9740496	-1.25402	0.67473245	3458.457	4.0184245	5.2830153	-116.44949	-566.10541	-46.505112	-10.21993	10.21993	-1.22612	453.42212	227.63147	225.79066	224.30392	229.11819	326.87878	324.23538	1.8407986	2.6433868	0.5020299	0.4979701	0.49469119	0.50530881	0.7209149	0.71508509	228.06926	1.0801626	0.038751014	3.4485345	1.6552616	0.67885357	198.28125
0	O=C(c1ccccc1)C1CNc2cc3NCC(Cc3cc2C1)C(=O)c1ccccc1	209	16	0.5	1	8	3.7232251	9.5004292	2631	51	18	54	74.51339	1.3798777	24	4	0.068965517	18	58	2	4	0.068965517	38	0	16.727827	14.911331	10.508873	8.8935175	0	396.48999	30	0	26	0	0	0	2	2	0	0	34	20.501425	17.087212	14.686673	11.715476	0	0.38632196	6.0874629	164	1.1699655	1.8957734	-1.8957734	0.088480569	0.1538724	86.854691	51.184631	17.238026	16.917038	0	0	0	34.074608	134.80394	0	0	0	27.407623	0	0.9256199	0.5326907	0.074380107	0.074380107	0.4673093	0	341.07294	196.28618	27.407623	27.407623	172.19438	0	1.895	-1.896	1.895	-1.896	0.088654354	0.15400843	0.9256199	0.5326907	0.074380107	0.074380107	0.4673093	0	341.07294	196.28618	27.407623	27.407623	172.19438	0	0.088654354	0.15400843	21.82526	9.8680553	4.8595042	15.897132	7.1032004	3.4687252	3.7640171	65.567032	29.472967	11.847444	2	0	0	2	22	27.133842	0	0	11.365152	275.16919	30.316141	0	4.6207399	0	47.396725	0	36.879158	69.288322	37.736813	0	211.71822	0	5.513495	11.93544	47.724434	0	8.8215923	12.7423	41.534996	249.45502	48.254379	0	58.200001	0.70626372	368.48056	561.39087	3.6619999	3.7518039	-204.38013	-1630.4966	10.81599	-7.9334002	7.9334002	-0.42532	107.14331	16.103558	0.74482954	72.095795	0.094242916	-6.0995917	1.6117406	6.4520125	0.26764801	10.785958	71.350967	3.6280642	-204.705	-1616.3656	20.14637	-8.2192497	8.2192497	-0.47977999	0.84818083	10442.533	5.1320019	3.5796225	-189.12642	-1601.5618	3.19856	-7.9294901	7.9294901	-0.51521999	686.6673	429.20761	257.45969	636.16357	50.503681	813.34839	488.14355	171.74792	325.20486	0.62505907	0.37494093	0.92645103	0.073548988	1.1844869	0.71088803	422.66687	1.0051638	0.04141302	4.6828542	2.3206275	0.95296967	394.45312
0	O=[N+]([O-])c1ccccc1N1C(=O)C2ON=C(C(=O)c3occc3)C2C1=O	209	11	0.45454547	0.83333331	6	3.2786348	9.1289053	1553	45	11	35	62.589211	1.7882631	9	4	0.10526316	11	38	5	4	0.10526316	22	0	12.895532	8.6961527	7.4357085	4.4820509	0	355.26199	26	0	16	0	0	0	3	7	0	0	29	18.421921	10.1459	12.502908	6.0580783	0	0.42228913	5.8579812	144	1.530561	2.5897324	-2.5897324	0.11383066	0.17747933	16.52029	52.390621	17.664488	13.363448	21.408051	19.649082	0	36.764713	24.509808	10.885262	0	5.9023595	74.631813	2.503756	0.58103406	0.5239737	0.28035009	0.41896591	0.47602627	0.13861583	172.09863	155.19771	83.037926	124.09506	140.99597	41.057133	2.5910001	-2.589	2.5910001	-2.589	0.11385565	0.17767479	0.58103406	0.5239737	0.28035009	0.41896591	0.47602627	0.13861583	172.09863	155.19771	83.037926	124.09506	140.99597	41.057133	0.11385565	0.17767479	19.322235	7.7879934	3.3378685	13.218843	5.2397819	2.2189963	2.6639943	43.075138	19.780863	8.387022	4	0	0	0	10	51.586025	0	0	0	131.60454	105.25191	0	1.3149	3.1243138	26.047543	65.411842	50.935009	33.721832	28.907207	0	125.76553	0	5.513495	8.4425898	99.398376	19.399862	58.470116	11.91747	5.513495	125.76553	18.961926	0	135	0.90018129	296.1937	394.65607	0.71600002	6.9767032	-217.92578	-1478.452	39.65004	-10.03414	10.03414	-1.27223	90.225082	37.656044	-4.926662	26.002569	0.8036145	-8.537343	-0.07762374	4.2748761	0.76388663	21.565603	30.929232	6.9977684	-218.55931	-1461.7012	-11.2155	-9.8208504	9.8208504	-1.26429	1.2964362	4554.0654	3.580348	6.9820352	-198.08838	-1442.8307	-18.06851	-10.03361	10.03361	-1.2810301	530.82892	242.80708	288.02182	343.27304	187.55586	629.11316	745.68848	45.214737	116.57534	0.4574112	0.54258883	0.64667362	0.35332638	1.1851524	1.4047624	313.83224	1.2329465	0.14875977	3.3853703	1.6380244	1.3057166	288.14062
0	s1cccc1C(=O)C1=NOC2C(=O)N(C(=O)C12)c1ccc(cc1)C(=O)O	209	13	0.46153846	0.85714287	7	3.4426131	9.1005993	1655	44	11	36	65.901375	1.8305938	10	5	0.12820514	11	39	5	5	0.12820514	23	0	13.80378	9.1961527	8.3983536	4.7260675	0	370.341	26	0	17	0	0	0	2	6	0	1	29	18.421921	10.72325	12.486071	6.3745747	0	0.42228913	5.8579812	144	1.439025	2.4718685	-2.4718685	0.11782074	0.13248663	10.739311	36.557255	6.6995511	33.124065	23.273705	27.65803	0	53.204216	24.509808	25.116228	0	5.9023595	54.267685	7.7675405	0.61508512	0.55296928	0.21999106	0.38491488	0.44703072	0.16492382	189.95044	170.76784	67.937584	118.86932	138.05191	50.931732	2.473	-2.471	2.473	-2.471	0.11767084	0.13233508	0.61508512	0.55296928	0.21999106	0.38491488	0.44703072	0.16492382	189.95044	170.76784	67.937584	118.86932	138.05191	50.931732	0.11767084	0.13233508	19.322235	7.7879934	3.4464099	14.239279	5.6637516	2.482693	3.101836	46.499931	20.940069	9.1491795	6	0	0	2	12	51.586025	0	0	0	149.45634	68.367546	27.133842	1.5734	3.1243138	26.70739	65.411842	25.385227	56.679203	19.399862	0	121.67512	0	34.034435	9.0341797	106.66763	19.399862	32.920338	11.012626	2.7567475	121.67512	26.70739	31.277687	113.34	0.88894838	308.81976	416.60574	1.275	4.8260083	-209.84103	-1378.1616	-30.860399	-9.9053698	9.9053698	-1.20165	86.33429	41.302067	-5.2820802	27.979141	0.11470421	-8.3997679	-0.48383683	4.1344357	0.47975931	13.287778	33.261219	4.2693038	-211.87914	-1370.4266	-78.102821	-10.0226	10.0226	-1.1925499	0.49302089	7082.8027	4.3732238	4.3882365	-192.35921	-1345.0529	-64.519753	-9.8214998	9.8214998	-1.43784	557.73022	255.23018	302.50003	341.84836	215.88185	631.1842	747.47754	47.269848	116.29333	0.457623	0.542377	0.61292779	0.38707221	1.1317017	1.3402135	329.1167	1.243407	0.045553036	4.1763997	1.6420296	0.89137554	297.84375
0	[nH0]1c(C)c([nH0]c2c1ccc1ccccc12)C(=NNc1ccccc1)C	209	13	0.46153846	0.85714287	7	3.4529622	8.9824486	1552	41	20	43	58.03207	1.349583	18	5	0.10869565	22	46	1	6	0.13043478	23	0	14.192493	12.350853	8.2403584	6.6487174	0	326.40298	25	0	21	0	0	0	4	0	0	0	28	17.225405	14.396976	12.220346	9.2708569	0	0.43513325	5.8073549	134	1.3473115	1.5051688	-1.5051688	0.10287586	0.16487026	34.500408	73.717453	6.6995511	8.6190128	0	0	0	76.468605	98.03923	0	13.296394	11.365152	0	0	0.9647817	0.61718565	0.035218306	0.035218306	0.38281438	0	311.34067	199.16939	11.365152	11.365152	123.53642	0	1.5039999	-1.506	1.5039999	-1.506	0.10305851	0.16467464	0.9647817	0.61718565	0.035218306	0.035218306	0.38281438	0	311.34067	199.16939	11.365152	11.365152	123.53642	0	0.10305851	0.16467464	18.367348	8.3471403	4.1352797	12.409854	5.5390034	2.7070856	2.7495291	53.362274	22.977726	10.037734	3	0	0	1	15	20.786192	0	0	9.4210396	237.12743	40.197308	0	4.9275198	0	54.216034	0	0	5.513495	16.663008	0	203.50923	0	69.408775	10.40567	0	50.234066	0	5.513495	30.07918	194.07503	2.7567475	66.652031	50.169998	0.69752926	322.70581	467.94165	4.6725302	2.0263338	-163.10876	-1198.7168	147.52937	-8.3952799	8.3952799	-0.89324999	94.289688	12.80807	2.4631391	66.312172	0.007422976	-2.750216	1.3056345	6.7633123	0.47800303	7.0930786	63.84903	1.8834397	-163.29659	-1194.5972	121.26586	-8.5706301	8.5706301	-0.98329997	0.25748935	6484.0894	4.4570494	2.0358448	-147.96135	-1171.0835	124.77779	-8.4932699	8.4932699	-1.06296	592.4256	346.0051	246.42053	581.08038	11.345258	520.39166	371.10931	99.584549	149.28232	0.58404815	0.41595185	0.9808495	0.019150518	0.87840843	0.62642348	360.34689	0.9818477	0.021166164	4.451479	1.8542955	0.64762771	332.4375
0	Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1ccc(C)cc1)C#N	209	15	0.46666667	0.875	8	3.6035104	8.842783	1535	33	17	37	61.585407	1.6644704	13	6	0.15384616	17	39	1	7	0.17948718	20	1	14.396432	10.196153	8.4358692	5.1814094	0	352.849	24	0	18	1	0	0	4	0	0	1	26	16.940947	12.112519	11.652199	7.3264999	0	0.43739632	5.7004399	122	1.4150343	1.4560975	-1.4560975	0.12446492	0.1763294	24.015455	53.763638	20.299505	35.079182	0	0	0	69.97583	95.041069	0	31.038883	0	5.6825762	0	0.98303181	0.60239083	0.016968174	0.016968174	0.39760917	0	329.21356	201.73836	5.6825762	5.6825762	133.15778	0	1.455	-1.456	1.455	-1.456	0.12439863	0.17651099	0.98303181	0.59579611	0.016968174	0.016968174	0.40420389	0	329.21356	199.52982	5.6825762	5.6825762	135.36632	0	0.12439863	0.17651099	18.781065	9.087347	5.25	14.162863	6.7623129	3.8694966	3.9905715	49.828308	19.551691	9.976181	3	0	0	1	16	32.846104	0	0	9.4210396	252.23985	28.774267	0	5.1380038	0	37.430504	0	47.661102	4.115149	16.663008	0	166.40442	0	106.50909	9.9851704	0	64.507896	0	20.716896	30.087906	156.96149	2.7567475	103.75235	61.07	0.79409736	334.89615	444.33972	4.677	5.4506917	-168.07951	-1082.3699	158.63771	-8.5171003	8.5171003	-1.06595	65.33857	12.893853	0.95156467	44.575024	0.000161751	-3.4784498	0.59587717	3.590699	0.5754891	3.6829555	43.623459	4.5065536	-168.84961	-1080.5717	136.24242	-8.8803902	8.8803902	-1.30147	0.80132043	9284.0898	5.1295023	4.0398765	-150.94704	-1051.3105	155.89886	-8.7573204	8.7573204	-1.46478	617.38245	302.05576	309.99542	612.94537	4.4370804	439.49115	451.35336	7.9396701	11.862215	0.48925227	0.50211245	0.99281305	0.007186924	0.71186203	0.73107576	359.73093	1.0441732	0.001568504	5.2578225	1.5720693	0.20823261	337.92188
0	Clc1cc(Cl)c(N2N=C(SC2=N)C(=O)c2sccc2)c(Cl)c1	209	11	0.45454547	0.83333331	6	3.2056701	8.6282129	1037	34	11	28	59.480671	2.1243098	6	3	0.1	11	30	3	4	0.13333334	16	0	14.540597	6.8867512	8.6800508	3.1100423	0	390.702	22	0	13	3	0	0	3	1	0	2	24	15.853006	8.154336	10.469234	4.3745747	0	0.46637034	5.5849624	118	1.6540505	1.5097309	-1.5097309	0.1385327	0.18901552	8.7851324	26.101036	6.6995511	50.221867	8.458519	0	0	48.455029	113.25565	14.230966	9.4210396	0	25.763725	0	0.89009935	0.6780073	0.08273714	0.10990067	0.32199267	0.027163528	277.17026	211.1264	25.763725	34.222244	100.26611	8.458519	1.51	-1.5089999	1.51	-1.5089999	0.1384106	0.18886679	0.89009935	0.6780073	0.08273714	0.10990067	0.32199267	0.027163528	277.17026	211.1264	25.763725	34.222244	100.26611	8.458519	0.1384106	0.18886679	16.84375	6.8571429	3.4404707	16.137346	6.5556173	3.284127	4.8086481	43.322758	15.317242	9.2557039	3	0	0	1	14	22.987961	0	0	0	227.02945	37.000309	17.742489	5.2435699	3.0017917	7.5025969	0	0	25.220617	16.663008	0	128.56253	0	183.69991	9.6374197	23.862217	16.663008	34.673759	1.3584013	13.258567	86.388748	7.5025969	180.94316	56.52	1.0057458	311.39252	388.46991	6.1030002	3.7366199	-181.90297	-1095.1096	98.652229	-8.9626102	8.9626102	-1.00834	59.008556	20.002239	0.21441098	21.412313	0.044881064	-4.4547338	-1.3167346	3.0388207	0.10607155	15.827038	21.197903	3.0937219	-182.51088	-1092.4818	64.183098	-9.5568705	9.5568705	-1.3178999	0.68582958	5628.3379	3.7954848	3.2383158	-161.81944	-1060.0333	95.804909	-9.0369902	9.0369902	-1.10879	539.26959	161.97568	377.29395	472.72769	66.541908	244.58328	569.33655	215.31825	324.75327	0.30036122	0.69963878	0.87660736	0.12339265	0.45354545	1.0557549	327.49503	1.326803	0.11766198	3.6189482	1.4524229	1.2413677	294.46875
0	N(=Nc1ccc(N=Nc2ccc(N=Nc3ccc(N=Nc4ccccc4)cc3)c(C)c2)cc1)c1ccccc1	209	27	0.48148149	0.9285714	14	4.4902344	10.204098	7170	54	30	63	88.949448	1.411896	24	9	0.13432837	30	67	4	13	0.19402985	33	0	21.202065	17.624355	12.29099	9.7021351	0	508.58899	39	0	31	0	0	0	8	0	0	0	43	26.70225	21.045395	19.208643	13.942657	0	0.31356117	6.4262648	198	0.885598	2.1074121	-2.1074121	0.042321045	0.070850179	12.796158	143.16951	0	0	0	0	0	204.77977	73.529427	75.368317	0	0	0	0	1	0.69397086	0	0	0.30602914	0	509.64319	353.67752	0	0	155.96567	0	2.108	-2.105	2.108	-2.105	0.042220116	0.070783846	1	0.69397086	0	0	0.30602914	0	509.64319	353.67752	0	0	155.96567	0	0.042220116	0.070783846	30.457544	16.588648	10.344046	19.559851	10.517595	6.4981275	5.2749381	79.363029	31.516968	15.302309	8	0	0	0	23	75.368317	0	0	0	363.59537	53.596409	0	11.65662	0	0	0	0	3.185575	133.30406	0	370.50687	0	55.379993	15.3651	0	133.30406	0	3.185575	22.05398	370.50687	0	33.326015	98.879997	0.71716243	509.64319	709.16846	10.263	0.61583275	-257.86945	-2008.9049	336.37845	-8.9395599	8.9395599	-0.86579001	112.06177	3.2064769	-3.8696628	77.572144	0.081173986	1.2195743	-0.17308573	8.1580944	1.4263456	23.216963	81.441803	0.35812986	-258.17325	-2016.0151	260.90381	-9.0043697	9.0043697	-0.83266002	0.10507002	35470.957	8.3512783	0.5672645	-231.27454	-1969.2805	290.85754	-8.9820499	8.9820499	-0.76823997	936.05585	491.92392	444.13193	936.05585	0	1036.9756	934.89771	47.791988	102.0779	0.52552837	0.47447163	1	0	1.1078138	0.99876273	557.95007	1.0054581	0.014521374	8.5753984	1.3289056	1.0333755	505.82812
0	O=C1C2=Nc3cc(cc(c3OC2=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C	209.5	10	0.5	1	5	3.245724	9.6689281	2334	59	6	70	86.313187	1.2330456	39	16	0.22222222	6	72	4	16	0.22222222	62	0	21.495762	20.23205	11.291636	10.232051	1	421.625	31	0	28	0	0	0	1	2	0	0	33	23.731686	21.317472	13.814534	11.60419	0	0.36097246	6.044394	178	1.9860296	1.7294507	-1.7294507	0.12162796	0.17598124	155.76244	19.495708	23.61659	0	8.458519	0	0	31.135427	237.22704	0	0	5.6825762	13.566921	2.503756	0.93926656	0.58320701	0.043729618	0.060733411	0.41679302	0.017003793	467.23718	290.11572	21.753254	30.211773	207.33325	8.458519	1.7359999	-1.73	1.7359999	-1.73	0.12096774	0.17572254	0.93926656	0.58320701	0.043729618	0.060733411	0.41679302	0.017003793	467.23718	290.11572	21.753254	30.211773	207.33325	8.458519	0.12096774	0.17572254	25.619835	8.0452805	5.0865054	20.723467	6.4590344	4.0612354	4.3178577	77.98893	46.829075	12.660144	2	0	0	0	23	19.249496	0	0	0	409.16104	41.278416	0	7.6019001	10.999887	8.4443588	23.862217	0	6.37115	28.400108	0	52.929554	0	407.91235	13.0591	23.862217	27.785418	0	23.229156	2.7567475	52.929554	8.4443588	399.91217	38.66	0.6506474	497.44897	648.00842	7.3850002	3.705128	-215.46989	-2084.6357	-29.67947	-8.4617701	8.4617701	-1.3496701	119.67812	16.49968	3.6976204	86.174774	0.000234625	4.1119409	2.1150393	15.53358	1.6725389	-0.64518726	82.477158	3.2627304	-216.0415	-2060.5205	6.6078	-8.5682802	8.5682802	-1.40562	0.46999729	7743.2661	4.2854743	3.6929588	-202.46317	-2061.8972	-61.302238	-8.56707	8.56707	-1.41497	717.00891	511.07303	205.93587	685.51501	31.493891	887.22278	356.26907	305.13718	530.95374	0.71278477	0.28721523	0.95607603	0.043923989	1.2373943	0.49688235	489.64194	0.90855217	0.072324038	4.0908527	2.635138	1.1001582	464.0625
0	Clc1ccc(c(Cl)c1)C1c2c(OC(N)=C1C#N)[nH0]([nH0]c2C(F)(F)F)c1ccccc1	209.5	12	0.5	1	6	3.2092686	9.5844164	2110	55	17	41	80.412437	1.9612789	11	5	0.11363637	17	44	1	5	0.11363637	25	1	16.425072	10.696153	9.2569332	5.7647429	0	451.23499	30	0	20	2	3	0	4	1	0	0	33	21.629028	12.637464	14.218564	7.9797463	0	0.37824166	6.044394	166	1.6980659	2.1715913	-2.1715913	0.20092213	0.12965237	15.513418	63.330685	30.187557	19.649082	0	0	9.0455017	51.228157	108.18351	0	62.889435	0	9.1548758	0	0.95070082	0.6269424	0.024797715	0.049299173	0.37305763	0.024501456	350.98184	231.45598	9.1548758	18.200378	137.72624	9.0455017	2.171	-2.171	2.171	-2.171	0.2008291	0.12989406	0.95070082	0.6269424	0.024797715	0.049299173	0.37305763	0.024501456	350.98184	231.45598	9.1548758	18.200378	137.72624	9.0455017	0.2008291	0.12989406	23.168043	9.0944004	4.4461246	18.143856	7.0583391	3.4287593	4.2688498	53.767723	20.370277	10.724444	2	0	0	1	21	27.163528	0	0	17.742489	268.57642	41.801922	0	5.7801838	43.897076	18.439579	0	47.661102	9.1278973	8.0001755	12.170312	150.90344	0	127.99223	10.51224	0	105.37916	7.7595162	42.955215	42.655148	141.14548	0	78.297287	76.860001	0.91362226	369.18222	493.89667	4.8847599	7.8467121	-262.74133	-1875.6666	-1.91479	-9.2806101	9.2806101	-0.90090001	69.80854	14.613446	-2.5548079	48.986279	0.024455972	-4.896493	1.0161581	6.7153358	0.42375773	-1.5471308	51.541084	8.4187279	-260.50369	-1857.2278	-40.51302	-9.62673	9.62673	-1.15276	0.45673683	7174.7446	3.9875107	7.5520229	-235.59767	-1827.5006	-38.42511	-9.3168697	9.3168697	-1.16372	617.73242	240.76717	376.9653	600.59943	17.133032	522.70551	818.39166	136.19812	295.68613	0.3897596	0.6102404	0.97226465	0.02773536	0.8461681	1.3248318	392.86517	1.2657918	0.14474688	3.4043112	2.0029492	1.2951912	356.48438
0	O=C(C)C=Cc1[nH0][nH0]c2cc(OC)c(OC)cc2c1c1oc(C)cc1	209.5	11	0.45454547	0.83333331	6	3.2170134	9.0306053	1417	40	15	43	67.560112	1.5711654	18	9	0.2	16	45	2	10	0.22222222	27	0	14.491522	11.964102	7.7103987	5.2260675	1	338.36301	25	0	19	0	0	0	2	4	0	0	27	17.974327	13.438793	12.028407	7.0873537	0	0.42433795	5.7548876	130	1.7750583	1.8533577	-1.8533577	0.08260978	0.24814093	77.796173	66.792274	33.834076	8.458519	0	0	0	111.02478	0	18.842079	0	0	13.566921	7.5112681	0.93760639	0.44681287	0.062393609	0.062393609	0.55318713	0	316.74789	150.94505	21.07819	21.07819	186.88104	0	1.8559999	-1.853	1.8559999	-1.853	0.082435347	0.24824609	0.93760639	0.44681287	0.062393609	0.062393609	0.55318713	0	316.74789	150.94505	21.07819	21.07819	186.88104	0	0.082435347	0.24824609	19.753086	8.792244	4.4659748	14.013529	6.1407213	3.0826442	3.442127	50.850273	27.703726	9.5020905	3	0	0	0	12	32.409	0	0	0	229.40181	63.202969	0	3.81762	21.999775	39.013626	23.862217	0	8.2055683	80.275085	0	101.56742	17.643185	77.138885	9.4796	33.369564	55.32579	0	18.692425	13.351498	88.215919	23.330795	137.41977	74.449997	0.74824846	337.82608	452.20673	3.3877399	6.8974843	-189.58644	-1344.3199	-12.28917	-9.2534304	9.2534304	-1.44669	83.221054	15.493001	-3.0554087	41.780186	0.026513461	-6.2109022	-0.63132715	5.4971156	0.30999896	21.055563	44.835594	6.1688523	-190.12195	-1333.5179	-53.046059	-9.2342196	9.2342196	-1.4815	1.1374782	5347.8198	3.9755476	6.6033401	-174.50766	-1320.208	-31.63134	-9.3376703	9.3376703	-1.50465	606.40308	391.95236	214.4507	546.60913	59.793941	727.46362	397.37714	177.50168	330.08646	0.64635617	0.3536438	0.90139574	0.098604284	1.1996371	0.65530199	363.77951	1.0309069	0.08229585	3.7354355	2.1912429	1.0715939	328.21875
0	S1c2ccccc2C(=O)c2ccccc12	209.5	7	0.42857143	0.75	4	2.553652	7.5372267	326	25	12	23	31.936209	1.3885309	8	0	0	12	25	1	0	0	12	0	8.7517958	7.1188021	5.5835695	4.1547008	0	212.272	15	0	13	0	0	0	0	1	0	1	17	10.250712	8.5436058	7.3601732	5.9663267	0	0.61261392	5.0874629	82	1.7808517	0.81226826	-0.81226826	0.24039435	0.35281461	12.786282	34.123089	0	8.458519	0	0	0	49.019615	68.780235	0	0	0	13.566921	0	0.92734653	0.70349431	0.072653472	0.072653472	0.29650569	0	173.16774	131.36678	13.566921	13.566921	55.367889	0	0.81300002	-0.81300002	0.81300002	-0.81300002	0.2398524	0.35301352	0.92734653	0.70349431	0.072653472	0.072653472	0.29650569	0	173.16774	131.36678	13.566921	13.566921	55.367889	0	0.2398524	0.35301352	10.173011	4.1076388	1.7439446	7.2818041	2.8627274	1.188928	1.3897214	31.916344	11.983656	6.2979422	1	0	0	0	13	13.566921	0	0	0	159.01486	8.458519	0	3.1542001	0	5.6876111	0	0	30.233366	3.1014678	0	141.14548	0	32.21954	6.0440502	23.862217	0	3.1014678	6.37115	0	141.14548	5.6876111	32.21954	17.07	0.7637369	186.73466	277.93863	3.4760001	2.500309	-99.234474	-555.85193	24.740999	-8.28687	8.28687	-0.72762001	45.90815	5.3767362	0.31973404	36.90276	0.0000581	-0.81816554	0.88146758	2.7458696	0.052341476	0.001256011	36.583027	1.7390736	-100.81209	-554.70306	16.666759	-8.7449999	8.7449999	-0.77502	0.29704458	1606.8773	2.7513447	1.4839256	-92.886497	-540.45282	28.2269	-8.6775198	8.6775198	-0.88731998	393.02301	188.83688	204.18613	371.42706	21.595936	153.52438	166.00331	15.349239	12.478931	0.48047286	0.51952714	0.94505173	0.054948278	0.39062443	0.42237556	211.96925	1.0083432	0.00000263	2.9893715	1.5259353	0.004844187	210.51562
0	O=C1Oc2ccccc2c2[nH0]c(NCC)c(cc12)C(=O)OC	209.5	10	0.5	1	5	3.0375495	8.6579475	968	39	12	36	58.814331	1.6337314	14	6	0.15789473	12	38	2	6	0.15789473	24	0	12.174065	9.5938578	6.8414435	4.3618073	0	298.298	22	0	16	0	0	0	2	4	0	0	24	15.68987	10.861443	10.651397	5.8400998	0	0.46637034	5.5849624	116	1.7922268	1.8965293	-1.8965293	0.15865232	0.165925	48.533127	53.698238	19.809576	0	0	14.708499	14.708499	37.702133	55.51239	0	0	5.6825762	29.774488	2.503756	0.76160693	0.46411854	0.13431121	0.23839308	0.53588146	0.10408186	215.25546	131.17534	37.960819	67.377823	151.45795	29.416998	1.897	-1.896	1.897	-1.896	0.15867159	0.16613925	0.76160693	0.46411854	0.13431121	0.23839308	0.53588146	0.10408186	215.25546	131.17534	37.960819	67.377823	151.45795	29.416998	0.15867159	0.16613925	16.84375	7.2664361	3.2986112	11.828333	5.0090995	2.2434397	2.6931496	42.903103	23.032898	8.0495462	3	0	0	1	11	32.816418	0	0	5.6825762	171.03447	60.773144	0	2.4995999	10.999887	50.287209	10.999887	18.439579	54.095581	35.383869	0	94.158241	0	40.897362	8.0134697	58.724319	27.785418	0	11.614578	26.280993	88.215919	33.930508	68.709885	77.519997	0.77887523	282.63327	382.9856	2.5869999	4.8064036	-170.6916	-1118.5005	-94.729591	-9.1483603	9.1483603	-1.14999	79.321075	24.675974	-2.3830965	49.161446	0.002252276	-2.1766522	0.78960711	3.4982736	1.3483261	1.1935196	51.544544	4.1400886	-171.12575	-1111.8927	-106.81274	-9.1666203	9.1666203	-1.20928	0.36468846	3802.9998	3.5705736	4.1384501	-156.56396	-1096.6755	-111.39998	-8.8885698	8.8885698	-1.1900899	526.36572	347.67847	178.68727	426.8089	99.556824	659.54608	338.79105	168.9912	320.755	0.66052639	0.33947361	0.81085998	0.18914001	1.2530186	0.64364195	301.2323	1.0729541	0.011916054	3.3459702	2.3852355	0.36524838	278.01562
0	[S+]([O-])(Cc1c(C)cc(C)cc1C)Cc1c(C)cc(C)cc1C	209.5	12	0.5	1	6	3.2979724	8.6172886	1105	34	12	48	59.428204	1.2380877	26	10	0.20408164	12	49	0	10	0.20408164	37	0	15.356607	13.723615	9.248559	7.0165076	0	314.49298	22	0	20	0	0	0	0	1	0	1	23	16.438793	14.861443	10.273765	8.8799181	0	0.4530769	5.523562	112	1.8845677	1.3870677	-1.3870677	0.09604004	0.44514653	81.194031	34.123089	21.35475	0	0	0	0	138.87401	49.019615	0	0	0	0	16.008261	0.95299619	0.59870112	0.047003802	0.047003802	0.40129888	0	324.56549	203.90189	16.008261	16.008261	136.67186	0	1.388	-1.383	1.388	-1.383	0.095821328	0.44613159	0.95299619	0.59870112	0.047003802	0.047003802	0.40129888	0	324.56549	203.90189	16.008261	16.008261	136.67186	0	0.095821328	0.44613159	18.340265	7.7134986	4.75	15.738789	6.5683641	4.0221882	4.6990042	56.238617	32.80138	9.6862202	1	0	0	0	20	16.008261	0	0	0	292.92212	13.136708	0	5.5188198	0	24.085844	19.549404	0	25.4846	0	0	70.572739	0	234.42322	9.7266397	24.085844	0	0	25.4846	0	105.03986	0	219.50549	36.279999	0.66911429	340.57376	470.01385	4.3610001	3.1373842	-148.91431	-1135.101	-16.11684	-8.8831596	8.8831596	-0.079960003	54.626019	2.8210278	-2.259537	43.888908	0.03328748	-11.632754	0.50247437	6.6941471	0.13832724	0.6861738	46.148445	3.6743083	-150.67188	-1128.351	29.59359	-9.1624498	9.1624498	-0.45115	1.6014402	5130.7759	4.0391135	3.7599719	-140.97089	-1114.6964	-23.49902	-8.9026299	8.9026299	-0.38657001	588.83313	362.74063	226.0925	571.74854	17.0846	503.48401	312.68594	136.64813	190.79808	0.61603296	0.38396701	0.97098565	0.029014332	0.85505378	0.53102636	381.6785	0.94005662	0.065226443	4.0948877	1.8789672	1.0458125	334.54688
0	O=[N+]([O-])c1ccccc1c1oc(cc1)C=C1N=C(OC1=O)c1ccccc1	209.5	14	0.5	1	7	3.6246777	9.192811	2021	40	17	39	63.062935	1.6169983	12	4	0.095238097	17	42	4	5	0.11904762	21	0	13.863872	10.928204	8.0326576	5.9760675	0	360.32498	27	0	20	0	0	0	2	5	0	0	30	18.802753	13.104083	13.114194	8.5993195	0	0.41024774	5.9068904	144	1.2820005	2.1752825	-2.1752825	0.14651571	0.20923081	26.718348	57.421207	23.61659	12.949531	0	6.6995511	14.708499	36.764713	85.784325	0	0	5.6825762	50.001724	2.503756	0.75345856	0.55981612	0.18023202	0.24654144	0.44018388	0.066309422	243.25471	180.73709	58.188057	79.596107	142.11372	21.408051	2.178	-2.1760001	2.178	-2.1760001	0.14646465	0.20909926	0.75345856	0.55981612	0.18023202	0.24654144	0.44018388	0.066309422	243.25471	180.73709	58.188057	79.596107	142.11372	21.408051	0.14646465	0.20909926	20.280001	9.212018	4.7755103	13.305816	5.9366646	3.0366459	2.9256356	49.411514	20.484484	9.6890602	2	0	0	0	15	19.249496	0	0	0	198.14705	96.912735	0	4.1992998	0	19.645681	34.862103	50.935009	8.6343956	29.049623	0	202.70943	17.643185	2.7567475	9.7846403	51.455067	16.78553	50.935009	11.391144	11.391144	194.07503	30.203249	0	97.620003	0.80137128	322.85083	449.63553	4.4330001	6.0708613	-205.28871	-1365.1586	53.930359	-8.8867998	8.8867998	-1.64555	71.728493	20.350481	-4.698245	36.186047	0.065989807	-3.5342371	-0.091446377	3.7102387	0.23463741	11.507184	40.884289	6.3107729	-205.7459	-1357.8042	17.7738	-8.9698095	8.9698095	-1.4869699	1.1911207	8670.0605	4.9052811	6.0024076	-188.23946	-1335.7394	12.31909	-9.05902	9.05902	-1.65088	607.45923	319.71881	287.74039	468.16232	139.29689	696.3476	626.12305	31.978439	70.224525	0.52632147	0.47367853	0.77068931	0.22931069	1.1463282	1.0307245	354.10516	1.1106679	0.019892223	5.112051	1.5796554	0.72100264	324.42188
0	O=C(C=Cc1ccc2OCOc2c1)c1ccc(O)cc1	209.5	12	0.5	1	6	3.3660061	8.3040104	918	27	12	32	44.98045	1.4056391	12	4	0.11764706	12	34	2	5	0.14705883	20	0	10.575217	8.9032593	6.1334143	4.7200847	1	268.26801	20	0	16	0	0	0	0	4	0	0	22	13.949383	10.53517	9.7203465	6.7491498	0	0.49991596	5.4594316	104	1.3885686	1.6260827	-1.6260827	0.13364221	0.22128771	2.2085397	55.377766	16.917038	29.659792	10.324173	0	0	87.992867	24.509808	0	0	0	13.566921	12.775052	0.85526443	0.54807395	0.10398204	0.14473557	0.45192605	0.040753536	216.66582	138.84465	26.341974	36.666145	114.48731	10.324173	1.626	-1.626	1.626	-1.626	0.13345633	0.22140221	0.85526443	0.54807395	0.10398204	0.14473557	0.45192605	0.040753536	216.66582	138.84465	26.341974	36.666145	114.48731	10.324173	0.13345633	0.22140221	14.917356	6.8400002	3.8144045	10.526089	4.729671	2.5985839	2.4892468	39.369514	17.908484	7.406889	2	0	0	1	12	13.566921	0	0	0	175.00198	38.841591	13.566921	3.017	47.385002	5.6876111	0	22.984112	30.233366	0	0	141.14548	17.643185	15.730285	7.4036298	23.862217	47.385002	0	22.101435	0	141.14548	46.314907	0	55.759998	0.76042575	253.33195	352.78656	3.4619999	1.499607	-151.48109	-877.9281	-69.8508	-8.95191	8.95191	-0.77227002	58.915607	8.9224939	0.092536777	39.303745	0.03776579	-6.2768497	1.0190588	3.4728022	0.13299659	6.15974	39.211208	1.4977266	-151.86633	-872.55023	-86.747971	-8.9013004	8.9013004	-0.73232001	0.15468657	4952.5508	4.2966504	1.5593361	-141.07297	-862.08411	-75.918083	-9.0140495	9.0140495	-0.78477001	496.12112	277.57361	218.54752	389.63141	106.4897	451.33469	355.35825	59.026093	95.976425	0.55948758	0.44051242	0.78535545	0.21464457	0.9097268	0.71627319	280.83112	1.0615935	0.011928408	4.1591458	1.6037822	0.45425048	252.70312
0	S=C1N=NC(N1N=Cc1ccccc1O)=C=1C=CC=CC=1	209.5	11	0.45454547	0.83333331	6	3.225945	8.4883156	964	30	6	32	55.342892	1.7294654	11	3	0.088235296	6	34	7	5	0.14705883	21	0	11.734316	8.2735023	6.6653142	4.2767091	0	295.34601	21	0	15	0	0	0	4	1	0	1	23	14.656489	9.957819	10.25402	6.2079082	0	0.48250595	5.523562	108	1.5422091	1.4623843	-1.4623843	0.1486192	0.24562341	2.2085397	67.858292	44.551136	11.190562	10.324173	0	0	36.764713	73.529427	21.050619	9.4210396	0	0	7.7675405	0.93644583	0.52178103	0.027286502	0.063554168	0.478219	0.036267664	266.57434	148.53334	7.7675405	18.091713	136.13271	10.324173	1.461	-1.462	1.461	-1.462	0.14852841	0.24555403	0.93644583	0.52178103	0.027286502	0.063554168	0.478219	0.036267664	266.57434	148.53334	7.7675405	18.091713	136.13271	10.324173	0.14852841	0.24555403	15.879017	7.5130072	3.8548484	11.111626	5.1548123	2.6049602	2.7275403	41.836723	16.465277	8.3136005	5	0	0	1	12	59.647629	0	0	0	166.99304	32.815708	13.566921	3.1665001	25.385227	3.2863133	17.214357	0	3.185575	54.277298	0	158.78867	0	50.435455	8.4870796	0	78.376038	0	12.717277	0	158.78867	0.28452146	62.406387	92.639999	0.78991413	284.66605	373.89633	5.099	7.693893	-147.82477	-947.65118	166.08986	-8.8345299	8.3238497	-5.3692098	104.70063	44.870819	1.1657364	46.582008	0.14826913	-7.4542222	-1.7295935	7.1621451	0.20703882	7.6669841	45.416271	7.7921386	-149.55339	-947.06805	113.06406	-9.2738304	8.4328499	-5.3738699	0.71654868	3878.8425	3.6239777	8.457221	-133.13826	-920.57806	145.92986	-9.1126804	8.7835102	-5.78194	514.74469	294.72241	220.02229	473.22653	41.518154	430.58942	321.67258	74.700104	108.91683	0.57256037	0.42743966	0.91934222	0.080657765	0.83651066	0.62491679	299.48941	1.0887705	0.053352032	3.4338815	1.9043279	0.79315996	271.26562
0	O=C=1N=C2C=C(C=CC2=CC=1)C=CC(=O)OCC	209.5	11	0.45454547	0.83333331	6	3.2371359	8.0036659	679	24	0	30	46.129311	1.5376437	12	5	0.16129032	0	31	8	6	0.19354838	23	0	9.920517	8.248559	5.614769	4.2665076	1	242.254	18	0	14	0	0	0	1	3	0	0	19	12.957819	9.5436058	8.6858721	5.8064265	0	0.52150291	5.2479277	88	1.7310464	1.2593335	-1.2593335	0.2275741	0.24786599	39.514507	60.039318	12.949531	0	0	14.708499	0	57.720928	24.509808	0	5.6825762	13.566921	13.566921	2.503756	0.81882006	0.48026469	0.12108704	0.18117991	0.51973534	0.060092878	200.41667	117.55091	29.637598	44.346096	127.21185	14.708499	1.26	-1.26	1.26	-1.26	0.22777778	0.24761905	0.81882006	0.48026469	0.12108704	0.18117991	0.51973534	0.060092878	200.41667	117.55091	29.637598	44.346096	127.21185	14.708499	0.22777778	0.24761905	14.409972	6.9632001	4.2666669	9.8362188	4.6353445	2.7877784	2.5330148	36.147514	18.270485	6.8013682	3	0	0	0	11	32.816418	0	0	0	166.54347	36.861336	0	1.8214	0	14.535774	58.724319	20.926258	0	23.156679	0	123.50229	0	33.326015	6.8777499	58.724319	16.78553	0	6.37115	0	123.50229	35.462032	33.326015	55.73	0.74763829	244.76277	324.02567	1.899	6.0032325	-135.42682	-771.2702	-14.6346	-9.8313303	8.6743002	-5.7814999	97.599167	14.063258	-2.3374667	31.771746	0.007505684	-6.7238946	-4.346561	52.744728	55.086979	3.3584898	34.109211	6.265646	-135.76611	-767.59106	-29.69577	-9.7208099	8.54457	-5.64222	0.71993506	3348.8611	3.7180319	6.1294813	-125.07833	-755.98175	-26.23634	-9.8435898	8.6475401	-5.7380099	474.19321	313.7811	160.41211	406.78528	67.407921	395.36417	202.11926	153.36897	193.2449	0.66171569	0.33828431	0.85784715	0.14215286	0.83376175	0.42623821	263.02914	1.0383936	0.061475419	3.7981517	1.3438939	0.94172269	233.29688
0	O=C1c2ccccc2C(=O)c2c(N)c(ccc12)C=NNc1ccccc1	210	14	0.5	1	7	3.528085	9.0825176	1739	46	18	41	62.062721	1.5137249	15	4	0.090909094	18	44	3	5	0.11363637	23	0	13.769263	11.428204	8.1161213	6.6873927	0	341.37	26	0	21	0	0	0	3	2	0	0	29	18.095648	13.681434	12.664703	9.5244045	0	0.42228913	5.8579812	140	1.3495058	1.8491766	-1.8491766	0.10600056	0.16285808	22.233261	70.139084	17.238026	25.536053	0	0	0	36.764713	98.03923	0	3.8753545	9.4210396	27.133842	6.6511192	0.86371708	0.57371324	0.13628289	0.13628289	0.42628676	0	273.82571	181.8853	43.206001	43.206001	135.14642	0	1.849	-1.849	1.849	-1.849	0.10600325	0.1627907	0.86371708	0.57371324	0.13628289	0.13628289	0.42628676	0	273.82571	181.8853	43.206001	43.206001	135.14642	0	0.10600325	0.1627907	19.322235	8.56633	3.9381688	12.814275	5.5788655	2.5315449	2.7495813	51.865894	18.314104	9.9527359	3	0	0	2	17	36.554882	0	0	27.163528	205.23564	30.316141	0	3.4902	32.897186	29.263451	17.214357	0	63.652306	16.663008	0	194.07503	0	5.513495	10.18201	47.724434	16.663008	0	15.927875	23.401724	226.97221	11.375222	17.214357	84.550003	0.74184239	317.03174	460.1651	4.3130002	2.8536606	-180.13258	-1254.5029	67.04953	-8.3582602	8.3582602	-1.35132	103.00008	15.649883	-0.076863751	69.086731	0.001023563	-3.5228035	2.0589674	4.8780398	1.4237995	11.325434	69.163597	2.3298836	-180.35971	-1248.0021	62.537258	-8.5758305	8.5758305	-1.30023	0.19728911	7841.8022	4.7928658	2.7515178	-164.36949	-1228.801	54.58926	-8.43857	8.43857	-1.4474601	593.5705	334.65744	258.91306	538.69421	54.876301	618.78162	478.73022	75.744392	140.05138	0.56380403	0.43619597	0.90754879	0.092451192	1.0424737	0.8065263	341.42957	1.0281745	0.000095	4.975915	1.6904843	0.048488628	332.01562
0	Nc1[nH0][nH0](c2[nH0]c3ccccc3[nH0]c21)c1ccccc1	210	10	0.5	1	5	3.0112572	8.3590336	757	33	19	31	45.313339	1.4617206	11	2	0.05882353	21	34	0	2	0.05882353	13	0	10.562357	8.1961527	6.2919564	4.2380338	0	261.28799	20	0	15	0	0	0	5	0	0	0	23	13.526733	9.828063	9.8264999	6.1329932	0	0.51481563	5.523562	112	1.5021385	1.5496187	-1.5496187	0.11868461	0.18294401	0	58.487129	23.937576	22.381124	0	0	0	49.019615	61.274521	0	9.4210396	11.365152	6.6511192	0	0.92571753	0.56787741	0.074282482	0.074282482	0.43212256	0	224.52101	137.73145	18.016272	18.016272	104.80583	0	1.55	-1.55	1.55	-1.55	0.11870968	0.18258065	0.92571753	0.56787741	0.074282482	0.074282482	0.43212256	0	224.52101	137.73145	18.016272	18.016272	104.80583	0	0.11870968	0.18258065	13.648394	5.6528926	2.4934359	8.7991657	3.551146	1.5367697	1.5623561	39.234722	15.985277	7.6130166	3	0	0	1	9	20.786192	0	0	17.742489	142.27646	49.179329	0	2.5509	32.897186	52.010635	0	0	0	0	0	169.69313	0	2.3279202	7.8578401	0	52.010635	0	0	13.232388	191.68585	0	0	69.620003	0.74769694	242.53728	349.45709	3.0901201	1.9019388	-134.54396	-868.6449	172.49403	-8.2076197	8.2076197	-1.12082	63.813114	8.3127623	2.6931651	49.155109	0.000113535	-1.8206568	1.7133617	4.6314135	0.45338747	0.000355264	46.461945	2.1261134	-134.70341	-868.80786	147.86433	-8.4199104	8.4199104	-1.25049	0.35888374	2974.5103	3.3740227	1.8455096	-119.47513	-843.13672	130.61559	-8.1291399	8.1291399	-1.39669	477.19955	281.2587	195.94087	453.56375	23.635818	435.95096	303.70837	85.31781	132.2426	0.58939427	0.41060573	0.95046973	0.04953026	0.91356111	0.63643891	266.48328	1.0254128	0.000000224	3.3323646	2.0964093	0.001576113	254.8125
0	O=C1C(CCC2C(=O)C3(C)CCC2C3(C)C)C2CCC1(C)C2(C)C	210	9	0.44444445	0.80000001	5	3.077934	8.8781557	1248	51	0	58	66.681664	1.1496838	34	9	0.14754099	0	61	2	9	0.14754099	59	0	16.368538	15.552042	10.069715	9.6614676	0	330.51199	24	0	22	0	0	0	0	2	0	0	27	17.706743	15.706742	10.982835	9.8281336	0	0.44886449	5.7548876	150	1.4968462	1.2835081	-1.2835081	0.11143671	0.23101228	145.02312	0	16.917038	0	0	0	0	52.207878	112.48607	0	0	0	27.133842	0	0.92330045	0.54224187	0.076699547	0.076699547	0.45775816	0	326.63409	191.82779	27.133842	27.133842	161.94017	0	1.286	-1.284	1.286	-1.284	0.11119751	0.23130842	0.92330045	0.54224187	0.076699547	0.076699547	0.45775816	0	326.63409	191.82779	27.133842	27.133842	161.94017	0	0.11119751	0.23130842	17.415638	4.8315973	1.8069333	16.105877	4.4523888	1.6608683	2.987901	62.994961	39.085037	9.5778427	2	0	0	0	20	27.133842	0	0	0	280.13583	16.917038	0	5.0493999	0	11.375222	47.724434	0	17.643185	0	0	0	113.21043	199.95609	9.5452003	47.724434	0	17.643185	0	0	113.21043	11.375222	199.95609	34.139999	0.66353041	353.76794	498.1113	4.1079998	3.824156	-169.82332	-1486.6261	150.11783	-6.4124198	6.4124198	-1.78941	484.21747	319.72287	0.87349886	95.152687	0.11480379	-3.8272283	0.18811525	57.534504	0.051897332	12.044608	94.171165	4.5128779	-170.36176	-1482.6498	182.8549	-9.5970802	9.5970802	0.82341999	1.0837457	4737.582	3.7860363	3.7990406	-161.03011	-1461.8821	41.379971	-8.7213001	8.7213001	0.65202999	574.20258	400.52399	173.67857	523.02203	51.1805	515.07385	223.00328	226.84543	292.07056	0.69753081	0.30246916	0.9108668	0.089133181	0.89702463	0.38837042	377.55502	0.91522878	0.14488553	3.6180995	1.5329918	1.3771873	361.125
0	s1c2ccccc2[nH0]c1C(=Cc1ccccc1O)C(=O)N	210	10	0.5	1	5	3.1216266	8.5035095	919	31	15	33	55.445457	1.6801653	12	5	0.14285715	16	35	2	6	0.17142858	17	0	11.800923	8.6961527	7.1204152	4.7320509	0	296.35001	21	0	16	0	0	0	2	2	0	1	23	14.819627	10.405413	10.147867	6.7828231	0	0.48250595	5.523562	110	1.6228511	1.7635944	-1.7635944	0.14213274	0.20743279	10.884152	55.755085	0	36.998642	10.324173	12.949531	0	40.949314	73.529427	0	0	0	19.249496	14.418659	0.7929827	0.53860146	0.12240363	0.20701729	0.46139854	0.084613658	218.11662	148.1469	33.668156	56.94186	126.91158	23.273705	1.763	-1.7640001	1.763	-1.7640001	0.14237095	0.20748299	0.7929827	0.53860146	0.12240363	0.20701729	0.46139854	0.084613658	218.11662	148.1469	33.668156	56.94186	126.91158	23.273705	0.14237095	0.20748299	15.879017	7.0507812	3.6734693	11.504176	5.0187349	2.5793676	2.7493527	42.865517	17.016483	8.4488792	3	0	0	2	13	19.249496	0	0	17.742489	170.63875	36.783215	13.566921	3.0278001	58.282413	22.044313	23.862217	0	4.115149	0	0	147.22098	17.643185	36.521114	8.4792204	23.862217	42.170757	0	9.3585768	38.972691	141.14548	22.901968	31.277687	76.209999	0.78405708	275.05847	377.96994	3.1830001	4.6564522	-150.09543	-963.00043	18.17732	-8.8543501	8.8543501	-0.71183002	61.171547	8.5966053	-1.7946284	32.941433	0.039139889	-5.8167253	-0.43504316	3.4332516	0.30568844	16.596159	34.736061	4.0169697	-151.8351	-958.73273	-2.63063	-9.0427303	9.0427303	-0.76578999	0.66870177	4065.5933	3.703902	4.2492919	-137.75299	-938.01489	17.987989	-9.1152601	9.1152601	-0.88436002	521.93591	307.22559	214.7103	426.32022	95.615677	541.63873	378.74896	92.515297	162.88976	0.58862704	0.41137293	0.81680572	0.18319429	1.0377495	0.72566187	300.11966	1.0941733	0.092845105	3.9205198	1.2606634	1.1946018	270.84375
0	[S+2]1([O-])([O-])Cc2[nH0]cc3ccccc3c2C1	210	7	0.42857143	0.75	4	2.5579183	7.5330672	325	23	10	24	41.456028	1.7273345	9	0	0	11	26	0	0	0	15	0	8.7894201	6.3009648	6.5369887	3.3231323	0	219.26399	15	0	11	0	0	0	1	2	0	1	17	10.466255	7.2591486	7.1565967	4.5412416	0	0.61261392	5.0874629	86	1.796752	1.5875127	-1.5875127	0.13289081	0.30118078	18.954454	23.535469	23.761095	10.677375	10.677375	0	0	2.2085397	49.019615	0	6.5127993	5.6825762	0	32.016521	0.73571384	0.5213998	0.20595443	0.26428613	0.4786002	0.058331706	134.66934	95.440056	37.6991	48.376472	87.605766	10.677375	1.587	-1.587	1.587	-1.587	0.13295527	0.30119723	0.73571384	0.5213998	0.20595443	0.26428613	0.4786002	0.058331706	134.66934	95.440056	37.6991	48.376472	87.605766	10.677375	0.13295527	0.30119723	10.173011	3.5	1.7439446	8.4854946	2.878567	1.4178374	1.6284044	30.965137	17.634863	5.8744941	3	0	0	0	10	37.6991	0	0	0	125.72822	13.21235	0	2.1960001	0	64.957214	6.8792672	0	5.9423227	0	0	92.933022	0	34.467129	5.8480802	48.171688	16.78553	0	5.9423227	5.1459289	122.25423	0	6.8792672	47.029999	0.82472181	183.04582	265.8642	1.0039999	5.1580977	-111.57417	-620.82288	-6.7898898	-9.2727299	9.2727299	-1.08384	24.662909	2.6256657	-12.587502	14.424872	0.000096	-23.019325	0.017282942	2.9347801	0.15637718	4.6602106	27.012375	8.3981113	-113.06067	-613.91956	104.33254	-9.6292105	9.6292105	-1.5983599	2.2261362	1734.8329	2.8128409	5.7725377	-103.0493	-599.18335	-14.88733	-9.4494696	9.4494696	-1.18839	384.99417	216.87527	168.11891	287.07245	97.92173	344.18106	266.80472	48.756351	77.376328	0.56332088	0.4366791	0.74565399	0.25434601	0.89399028	0.69300973	209.89168	1.1153152	0.040870663	2.5703495	1.5807067	0.51963454	196.59375
0	O=C(O)CC(O)(c1ccccc1)c1ccccc1	210	8	0.5	1	4	2.7660151	8.0834913	566	27	12	32	43.338783	1.354337	14	6	0.18181819	12	33	1	6	0.18181819	20	0	9.7832851	8.4806099	5.679812	5.0284739	0	242.27399	18	0	15	0	0	0	0	3	0	0	19	13.010225	10.010225	8.6268454	6.9721451	0	0.52150291	5.2479277	90	2.1023664	1.5886167	-1.5886167	0.16556653	0.23843282	8.5307722	51.355175	0	0	20.648346	14.708499	0	4.4170794	122.54904	0	0	0	13.566921	15.535081	0.74350953	0.62101609	0.11580079	0.25649044	0.37898391	0.14068966	186.85207	156.06812	29.102001	64.458847	95.24279	35.356846	1.589	-1.589	1.589	-1.589	0.1655129	0.2385148	0.74350953	0.62101609	0.11580079	0.25649044	0.37898391	0.14068966	186.85207	156.06812	29.102001	64.458847	95.24279	35.356846	0.1655129	0.2385148	14.409972	6.43787	3.5261707	10.248212	4.4779372	2.4124944	2.5494914	38.141102	16.262897	6.998498	3	0	0	3	14	0	0	0	0	178.31052	14.708499	40.700764	2.7086999	25.385227	7.7454643	23.862217	25.385227	6.37115	0	0	176.43184	18.868406	0	6.8252602	23.862217	25.385227	25.385227	6.37115	0	195.30025	7.7454643	0	57.529999	0.7224412	251.31091	335.35461	2.9519999	5.0482593	-133.30615	-845.31812	-80.734207	-9.78158	9.78158	-0.044489998	50.166138	3.3656487	-0.86530089	39.011265	0.050177205	-4.6178484	0.2432038	5.7005072	0.78707957	1.7953379	39.876564	5.1298113	-133.61459	-834.79626	-66.689934	-9.6112404	9.6112404	-0.21405999	0.91158921	2142.1609	2.9735322	4.914103	-124.60703	-829.31921	-80.194267	-9.9026604	9.9026604	-0.16418	443.43997	246.55415	196.88582	338.65179	104.78818	391.77457	312.85156	49.668339	78.922989	0.55600345	0.44399655	0.76369256	0.23630746	0.88348949	0.7055105	264.38132	1.0092778	0.24829891	2.4813404	1.6997598	1.236442	240.04688
0	O=C(NCCc1ccc(CCNC(=O)c2ccccc2)c(N)c1)c1ccccc1	210	19	0.47368422	0.89999998	10	4.0137296	9.363534	2930	40	18	54	77.873535	1.4421024	25	11	0.19642857	18	56	2	11	0.19642857	36	0	16.227827	13.833981	9.6705379	7.7665076	0	387.483	29	0	24	0	0	0	3	2	0	0	31	20.47648	16.062267	14.13103	10.582483	0	0.3796615	5.9541965	142	1.2576306	2.3526115	-2.3526115	0.10713905	0.14948145	71.624367	55.45002	17.238026	17.238026	0	25.899061	0	83.094223	98.03923	0	0	0	27.133842	6.9249015	0.85108894	0.53445083	0.084588215	0.14891107	0.46554914	0.064322852	342.6839	215.1922	34.058743	59.957806	187.44949	25.899061	2.3559999	-2.3529999	2.3559999	-2.3529999	0.10696095	0.14959626	0.85108894	0.53445083	0.084588215	0.14891107	0.46554914	0.064322852	342.6839	215.1922	34.058743	59.957806	187.44949	25.899061	0.10696095	0.14959626	23.658689	12.7575	7.8833818	17.029942	9.0667648	5.5501857	5.3243608	63.813824	29.906176	11.653735	2	0	0	3	21	27.133842	0	0	29.107641	286.56058	32.598614	0	3.2137401	68.918686	10.517568	0	36.879158	60.466732	37.736813	0	229.36139	0	2.7567475	11.58128	47.724434	0	36.0215	12.7423	2.7567475	299.99539	47.396725	0	84.220001	0.69817257	402.64169	554.99597	3.619	3.315187	-202.87732	-1516.441	-8.2264404	-8.0893602	8.0893602	-0.27608001	85.647964	9.5932188	-1.9550396	60.9566	0.066019975	-0.25615555	1.102089	5.3410068	4.1134186	8.5890265	62.91164	1.4580511	-203.24751	-1497.1801	6.9168901	-8.7823801	8.7823801	-0.1692	0.14785063	14827.016	6.1858668	2.6539841	-186.57051	-1489.1357	-2.23843	-8.0702496	8.0702496	-0.37720999	719.56799	449.57687	269.99112	662.95062	56.617352	1059.2031	635.28912	179.58574	423.91397	0.62478721	0.37521282	0.92131758	0.078682423	1.4719986	0.88287574	437.19308	0.98232961	0.013534197	6.1626058	1.4372793	0.71693641	394.45312
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1	210	15	0.46666667	0.875	8	3.5895629	8.9557362	1633	39	17	38	70.951004	1.8671316	13	5	0.12195122	17	41	1	5	0.12195122	23	0	13.934497	9.1961527	8.3087254	4.1814094	0	355.37799	25	0	16	0	0	0	5	3	0	1	28	17.38854	10.698306	12.152199	5.932653	0	0.43513325	5.8073549	136	1.3017513	1.8868476	-1.8868476	0.14370181	0.18438794	51.716003	63.671185	13.741035	11.190562	13.166624	6.6995511	0	75.737961	19.760618	18.842079	0	3.8753545	33.931049	2.503756	0.80886436	0.49121106	0.1280355	0.19113563	0.50878894	0.063100122	254.65945	154.65082	40.310158	60.176334	160.18497	19.866175	1.888	-1.888	1.888	-1.888	0.14353813	0.18432203	0.80886436	0.49121106	0.1280355	0.19113563	0.50878894	0.063100122	254.65945	154.65082	40.310158	60.176334	160.18497	19.866175	0.14353813	0.18432203	18.367348	7.9349999	3.8399999	13.877055	5.9198718	2.8377478	3.2860155	47.634308	22.303692	9.2967949	2	0	0	1	14	18.842079	0	0	9.4210396	199.00774	75.950066	0	3.0774	10.999887	60.076431	0	50.935009	3.185575	36.076946	0	146.65897	2.3471277	40.219715	9.3177099	7.0856161	46.102474	51.628086	10.776131	26.158472	141.14548	0	67.603409	97.790001	0.8417601	314.83578	422.18442	3.5009999	6.6185412	-191.22729	-1280.0327	150.4436	-8.7108498	8.7108498	-1.59551	73.612007	18.261475	0.12112863	43.929455	0.026205851	-6.3697939	-0.25623718	6.2895746	0.35561344	5.3615365	43.808327	6.3344073	-193.13849	-1277.1259	101.81012	-9.0097704	9.0097704	-1.49236	1.2895901	7074.1709	4.4616194	7.0268936	-172.04327	-1244.8966	111.25286	-9.0712299	9.0712299	-1.72031	570.25897	311.57043	258.68857	465.08063	105.17837	588.245	488.40399	52.88187	99.840973	0.54636651	0.45363346	0.81556034	0.18443964	1.03154	0.85645998	342.57718	1.165114	0.05296148	4.2663751	1.709619	0.98183632	305.01562
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1O)c1cccc([N+](=O)[O-])c1	210	12	0.5	1	6	3.3660107	8.8678627	1353	38	17	35	66.503273	1.9000934	11	4	0.10526316	17	38	1	4	0.10526316	20	0	12.973462	8.1961527	7.9259429	4.1873927	0	341.35098	24	0	15	0	0	0	5	3	0	1	27	16.681435	9.6983061	11.63103	5.9494896	0	0.44886449	5.7548876	132	1.3949654	1.9325317	-1.9325317	0.14064528	0.18601553	28.926888	50.875027	13.741035	11.190562	23.490797	6.6995511	0	12.254904	81.035141	18.842079	0	3.8753545	33.931049	7.7675405	0.74109179	0.53892666	0.15573917	0.25890821	0.46107337	0.10316904	216.86563	157.70607	45.573944	75.76429	134.92386	30.190348	1.933	-1.932	1.933	-1.932	0.14071392	0.18581781	0.74109179	0.53892666	0.15573917	0.25890821	0.46107337	0.10316904	216.86563	157.70607	45.573944	75.76429	134.92386	30.190348	0.14071392	0.18581781	17.415638	7.3188691	3.4855967	12.99286	5.3852453	2.5392661	2.9154055	44.540722	18.201277	8.7803411	3	0	0	2	13	18.842079	0	0	9.4210396	163.3493	73.446304	13.566921	2.7744	25.385227	60.076431	0	50.935009	3.185575	0.69307917	0	146.65897	2.3471277	40.219715	8.82899	7.0856161	60.487812	51.628086	10.776131	26.158472	141.14548	0	32.21954	108.79	0.86283404	292.62991	395.61606	3.2720001	12.013945	-184.49825	-1218.7397	142.09998	-8.6795702	8.6795702	-1.17364	65.196671	14.621873	-1.6866876	40.45956	0.034215741	-8.208621	-0.66650176	6.1060591	1.178635	4.6414647	42.146248	11.36379	-186.37407	-1215.7648	96.033524	-9.2746096	9.2746096	-1.3242199	1.7974662	5837.3013	4.1352854	11.701684	-165.58002	-1184.3833	105.27924	-9.1338501	9.1338501	-1.3322099	545.07532	267.84937	277.22592	410.19485	134.88043	517.75281	535.60052	9.3765697	17.847683	0.49139884	0.50860119	0.75254714	0.24745284	0.94987392	0.98261744	316.6087	1.1812092	0.086144127	3.9213758	1.4258313	1.1509362	288.98438
0	S1C(=N)NC(=O)C1=NNc1ccccc1	210	9	0.44444445	0.80000001	5	2.9556997	7.4767189	403	17	6	23	43.5126	1.8918521	8	2	0.083333336	6	24	3	4	0.16666667	15	0	8.466958	4.8867512	5.0367661	2.1606836	0	220.256	15	0	9	0	0	0	4	1	0	1	16	10.673362	5.8449349	7.2540202	3.1498299	0	0.59002918	5	74	1.6937314	1.4987885	-1.4987885	0.18966334	0.20010464	6.6995511	21.326929	0	47.699276	0	12.949531	0	44.270424	36.764713	0	13.296394	0	25.900616	0	0.81403178	0.57552832	0.1239813	0.18596824	0.42447168	0.061986931	170.05728	120.23215	25.900616	38.850147	88.675285	12.949531	1.499	-1.498	1.499	-1.498	0.18945964	0.20026702	0.81403178	0.57552832	0.1239813	0.18596824	0.42447168	0.061986931	170.05728	120.23215	25.900616	38.850147	88.675285	12.949531	0.18945964	0.20026702	11.484375	5.3650794	3.2256	8.8724613	4.0614805	2.4013891	2.4023554	29.276344	13.303656	5.8247333	3	0	0	3	6	22.987961	0	0	15.103616	98.803093	41.491318	17.742489	0.98176998	18.01075	24.961998	23.862217	0	0	16.663008	0	119.88789	0	34.976288	6.0961099	23.862217	16.663008	49.682716	0	20.644976	88.215919	7.0737691	32.21954	77.339996	0.84430242	208.90744	260.87335	1.987	1.9226924	-112.87931	-590.89294	63.220749	-8.3362799	8.3362799	-0.73493999	37.398499	13.624758	-2.3600941	17.925314	0.0003919	-5.3546414	-1.0366539	2.2839184	0.73796564	4.6007695	20.285408	2.2718947	-114.55275	-591.17194	48.186069	-8.9179602	8.9179602	-0.83524001	0.21303058	2418.2236	3.3134801	2.3795135	-100.43196	-570.62634	62.625488	-8.5438499	8.5438499	-0.96825999	410.59677	204.11235	206.48444	333.37048	77.226318	305.96442	309.31369	2.3720813	3.3492656	0.49711141	0.50288856	0.81191689	0.1880831	0.74517	0.75332707	220.0666	1.1014521	0.0000327	3.5033486	1.2750261	0.020043153	199.96875
0	s1c2ccccc2[nH0]c1C=Cc1ccc(N(C)C)cc1	210	12	0.5	1	6	3.4089589	8.291811	938	27	15	36	50.630432	1.4064009	16	5	0.13157895	16	38	1	6	0.15789473	21	0	12.392674	10.273502	7.3493934	4.559401	0	280.39499	20	0	17	0	0	0	2	0	0	1	22	13.949383	11.957819	9.7203465	6.5993195	0	0.49991596	5.4594316	104	1.3680054	1.1432594	-1.1432594	0.16213016	0.24511425	40.96748	49.353413	0	19.760618	0	0	0	101.89014	73.529427	0	0	0	5.6825762	0	0.98048455	0.62195158	0.019515438	0.019515438	0.37804839	0	285.50107	181.10213	5.6825762	5.6825762	110.08151	0	1.1390001	-1.143	1.1390001	-1.143	0.16242318	0.24496938	0.98048455	0.62195158	0.019515438	0.019515438	0.37804839	0	285.50107	181.10213	5.6825762	5.6825762	110.08151	0	0.16242318	0.24496938	14.917356	6.8400002	3.8144045	11.181804	5.0428934	2.77824	2.8194323	45.688686	23.071312	8.6447477	1	0	0	0	15	5.6825762	0	0	0	252.03763	22.074715	0	4.5327001	3.1243138	16.78553	0	0	4.115149	65.794373	0	144.0354	35.286369	34.034435	8.9316998	0	16.78553	3.1243138	4.115149	5.6466751	141.14548	35.286369	97.07206	16.129999	0.70819402	291.18365	395.92963	4.7189999	2.9565091	-130.22833	-835.8374	101.92489	-7.9783401	7.9783401	-0.68875003	62.249317	12.641294	-0.072760902	41.135704	0.016521009	-2.7139149	-0.057030682	4.2055054	0.076192163	4.3073239	41.208466	2.2012062	-131.87242	-836.1969	89.999062	-8.1965504	8.1965504	-0.76723999	0.41459811	5852.4966	4.5686245	1.7133697	-120.09807	-815.02917	93.025009	-8.3018799	8.3018799	-0.99839997	552.66608	331.71313	220.95296	542.36005	10.30607	377.82126	252.54924	110.76017	125.27203	0.6002053	0.39979467	0.98135209	0.018647915	0.68363386	0.45696533	315.36105	0.99348277	0.011344372	4.9506969	1.3705026	0.52729857	282.23438
0	O=C1N(N=C(C1)c1ccc(NC(=O)C)cc1)c1ccccc1	210	13	0.46153846	0.85714287	7	3.4452014	8.587985	1157	31	12	37	57.904659	1.5649908	15	5	0.12820514	12	39	3	5	0.12820514	24	0	12.114183	9.9032593	6.9682264	5.1891575	0	293.32599	22	0	17	0	0	0	3	2	0	0	24	15.526733	11.53517	10.63103	7.1766701	0	0.46637034	5.5849624	114	1.4823601	1.6691922	-1.6691922	0.15204743	0.19552271	46.774158	60.488888	0	8.6190128	12.949531	12.949531	0	51.228157	61.274521	0	9.4210396	0	27.133842	0.13689101	0.81727058	0.51273876	0.093721725	0.18272941	0.48726127	0.089007683	237.80577	149.19444	27.270733	53.169796	141.78113	25.899061	1.67	-1.669	1.67	-1.669	0.15209581	0.19532654	0.81727058	0.51273876	0.093721725	0.18272941	0.48726127	0.089007683	237.80577	149.19444	27.270733	53.169796	141.78113	25.899061	0.15209581	0.19532654	16.84375	7.7134986	4.3083901	11.660617	5.2377048	2.8846698	2.7761304	44.825893	20.954105	8.4188652	3	0	0	1	12	36.554882	0	0	5.6825762	189.70193	45.997715	0	2.786	3.0017917	31.285065	47.724434	0	3.185575	16.663008	0	158.78867	18.868406	38.839512	8.5827703	47.724434	16.663008	3.0017917	3.185575	23.524246	177.65706	13.274315	33.326015	61.77	0.73833352	290.97559	397.28116	2.5829999	5.2153859	-157.93739	-1017.0047	42.42495	-8.3723497	8.3723497	-0.65530002	62.8661	15.558403	-4.7883515	38.977463	0.000467545	-2.9006391	0.95033735	3.8176203	0.18684557	3.5618119	43.765812	4.6831031	-158.26016	-1010.7188	16.115339	-8.4254599	8.4254599	-0.70477003	0.63590783	5767.2915	4.4341531	4.9356875	-143.87044	-992.54303	12.14892	-8.42027	8.42027	-0.84223002	545.71985	328.03833	217.68153	461.0697	84.650146	547.82397	363.31049	110.3568	184.51353	0.60111123	0.3988888	0.8448835	0.15511648	1.0038557	0.66574538	313.35892	0.9932732	0.004208246	4.5800519	1.6410276	0.29711252	295.3125
0	O=C1N(N=C(C)C1Cc1ccc(O)cc1)c1ccccc1	210	12	0.5	1	6	3.2741508	8.4757586	961	31	12	37	55.262905	1.493592	16	5	0.12820514	12	39	2	5	0.12820514	25	0	11.730498	9.9806099	6.8697543	5.5712028	1	280.327	21	0	17	0	0	0	2	2	0	0	23	14.819627	11.53517	10.147867	7.5100031	0	0.48250595	5.523562	110	1.5589014	1.5121529	-1.5121529	0.16985755	0.23796029	32.291866	53.546543	0	0	10.324173	12.949531	0	78.677147	61.274521	0	9.4210396	0	13.566921	7.7675405	0.84058225	0.61006218	0.076243713	0.15941776	0.38993779	0.08317405	235.21112	170.70717	21.334461	44.608166	109.11211	23.273705	1.511	-1.513	1.511	-1.513	0.17008604	0.23793787	0.84058225	0.61006218	0.076243713	0.15941776	0.38993779	0.08317405	235.21112	170.70717	21.334461	44.608166	109.11211	23.273705	0.17008604	0.23793787	15.879017	7.0507812	3.6734693	11.334827	4.9405928	2.5375032	2.6667032	44.392689	20.429312	8.169179	3	0	0	1	13	22.987961	0	0	0	191.91048	34.807152	13.566921	2.9735701	28.387018	8.0155315	23.862217	0	7.5963712	35.531414	0	158.78867	0	41.326191	8.2337799	23.862217	42.048233	7.4125876	8.4290028	2.7567475	177.65706	8.0155315	33.326015	52.900002	0.72186452	279.81927	388.3374	3.0550001	3.1292717	-149.57335	-988.7746	24.55858	-8.6315603	8.6315603	0.00928	58.901276	12.514426	-1.7984209	36.774979	0.01258556	-3.9724662	0.022331253	4.0915732	0.26778501	5.4853826	38.573399	2.8043602	-149.92197	-980.33575	-7.3821201	-8.8228302	8.8228302	-0.14483	0.31681538	4485.2495	4.0000076	3.0746391	-137.50941	-968.29083	0.79591	-8.6795502	8.6795502	-0.13892999	512.11139	295.59418	216.51723	431.43219	80.679237	446.64282	327.59058	79.076958	119.05225	0.57720679	0.42279321	0.84245765	0.15754236	0.87215948	0.63968611	307.04407	1.0022305	0.054465409	3.9220161	1.3767366	0.91531324	279.70312
0	O=[N+]([O-])c1cc(C#N)ccc1C=Cc1ccccc1C=O	210	11	0.45454547	0.83333331	6	3.256187	8.4884129	984	31	12	31	49.605919	1.6001909	10	5	0.15625	12	32	3	6	0.1875	16	1	10.892674	8.7735023	6.0628071	5.0147429	1	278.267	21	0	16	0	0	0	2	3	0	0	22	15.242276	10.664926	10.151397	7.2491498	0	0.46827638	5.4594316	102	1.8620996	1.436106	-1.436106	0.19455273	0.20589043	14.463444	67.133095	4.2653861	18.504883	0	6.6995511	0	38.973251	61.274521	0	17.742489	0	47.497971	0	0.80402595	0.59839267	0.17174898	0.19597404	0.40160736	0.024225058	222.35707	165.48824	47.497971	54.197521	111.06636	6.6995511	1.4349999	-1.436	1.4349999	-1.436	0.19442509	0.20612814	0.80402595	0.59839267	0.17174898	0.19597404	0.40160736	0.024225058	222.35707	165.48824	47.497971	54.197521	111.06636	6.6995511	0.19442509	0.20612814	17.355371	8.5850182	4.7333822	10.860015	5.2320766	2.8263474	2.705735	39.433929	13.80607	7.8516178	2	0	0	0	16	31.30941	0	0	0	197.49663	40.6306	0	3.449384	0	7.0856161	20.14522	98.596107	36.604515	0	0	123.50229	35.286369	2.7567475	7.8568902	30.947832	31.059357	50.935009	29.344046	2.7567475	123.50229	35.286369	20.14522	86.68	0.76924455	276.5546	361.7406	4.0650001	1.6329399	-154.1893	-929.21356	72.414139	-9.7049198	9.7049198	-1.69043	64.330971	5.18856	-1.0445735	40.894409	0.045404196	-6.532845	1.3374974	3.7446771	0.32347935	13.120424	41.938984	2.5919974	-154.42203	-920.82983	79.615517	-9.8654604	9.8654604	-1.51073	0.68376839	4223.3242	3.8957975	2.0929086	-140.91794	-905.26398	62.779461	-9.9459496	9.9459496	-1.64126	498.60568	238.71335	259.89233	393.41339	105.19231	342.55365	373.20541	21.178988	30.651739	0.47876179	0.52123821	0.78902704	0.21097295	0.68702316	0.74849808	293.41544	1.0436643	0.014834137	3.5150156	1.729198	0.42811298	266.625
0	O=C1NC(C)=C(C(=O)OC(C)(C)C)C(N1)c1ccc2OCOc2c1	210.2	10	0.5	1	5	3.1597867	8.9082727	1264	37	6	44	70.679924	1.6063619	20	8	0.17391305	6	46	3	8	0.17391305	37	0	14.05775	11.016508	7.6561546	4.8153839	0	332.35599	24	0	17	0	0	0	2	5	0	0	26	17.482763	11.947229	11.243002	5.8770099	0	0.43739632	5.7004399	130	1.7399594	2.3359218	-2.3359218	0.13741866	0.13998608	57.884182	30.946815	16.917038	38.439301	0	14.708499	17.440542	101.70906	12.254904	0	0	13.566921	13.566921	7.7850504	0.79377621	0.45779228	0.10737032	0.20622376	0.54220772	0.098853447	258.15131	148.88286	34.918892	67.067932	176.33638	32.14904	2.3380001	-2.3380001	2.3380001	-2.3380001	0.13729684	0.13986313	0.79377621	0.45779228	0.10737032	0.20622376	0.54220772	0.098853447	258.15131	148.88286	34.918892	67.067932	176.33638	32.14904	0.13729684	0.13986313	18.781065	7.3188691	4.4114585	15.091333	5.8214021	3.4832001	3.6605299	49.465858	30.848141	8.65236	2	0	0	2	12	27.133842	0	0	11.365152	204.48436	63.276901	0	2.4804001	58.021278	12.57542	34.862103	22.984112	3.185575	5.9423227	0	52.929554	3.9819686	167.65314	8.5629396	58.724319	21.999775	36.0215	23.596722	0	52.929554	35.559532	133.30406	85.889999	0.77146214	325.21924	430.81308	2.2980001	3.5409956	-193.71452	-1427.066	-142.5042	-9.0691404	9.0691404	-0.16011	55.37125	14.899657	-7.3009953	28.662321	0.18117444	-4.8266153	0.35087293	3.9942138	0.79867595	7.2830091	35.963318	3.3905108	-194.34242	-1413.3291	-153.70023	-9.0599298	9.0599298	-0.34821999	0.50014949	3980.4189	3.4606895	3.5960803	-178.45381	-1401.6466	-162.20709	-9.1111403	9.1111403	-0.27801999	536.60034	356.85818	179.74216	431.31015	105.29017	834.33441	420.23715	177.11603	414.09729	0.66503531	0.33496466	0.80378288	0.19621712	1.5548526	0.78314739	346.51093	1.0588801	0.18970054	2.69205	2.3540604	1.1725123	313.875
0	Brc1cc(Br)c2[nH0]c(O)cc(c3ccccc3)c2c1	210.5	8	0.5	1	4	2.8224833	8.2348747	640	31	16	28	45.473255	1.6240448	9	2	0.06666667	17	30	0	2	0.06666667	13	0	12.941152	8.1188021	7.2775159	4.6427345	0	379.05099	19	2	15	0	0	0	1	1	0	0	21	13.405413	9.6983061	9.1478672	6.5993195	0	0.51875818	5.3923173	102	1.7764391	1.052774	-1.052774	0.20794128	0.32700351	6.7129555	40.822639	0	12.949531	10.324173	0	0	84.806641	104.89937	0	0	5.6825762	0	7.7675405	0.9132216	0.7415393	0.049094211	0.086778432	0.2584607	0.037684217	250.19113	203.15613	13.450116	23.774288	70.809296	10.324173	1.053	-1.052	1.053	-1.052	0.20797721	0.32699621	0.9132216	0.7415393	0.049094211	0.086778432	0.2584607	0.037684217	250.19113	203.15613	13.450116	23.774288	70.809296	10.324173	0.20797721	0.32699621	13.959184	5.7800002	2.8800001	12.715369	5.2361989	2.597919	3.5042214	40.403137	13.738863	8.3004541	2	0	0	1	15	5.6825762	0	0	0	224.84769	19.649082	13.566921	5.2789998	25.385227	16.78553	0	0	0	0	0	158.34393	0	96.722786	8.5691795	0	42.170757	0	4.8146005	17.19846	141.14548	0	91.908188	33.119999	1.0154526	273.96542	373.28281	5.868	4.9892883	-142.09875	-831.68201	69.043289	-9.1319599	9.1319599	-1.0381401	58.621929	2.8266165	-1.3525716	42.299301	0.000289687	-3.3989031	-0.011062931	5.5171609	0.066783987	7.9896212	43.651875	4.9135823	-141.73181	-828.61163	30.736589	-9.0974598	9.0974598	-1.0403301	0.68630815	4811.9429	3.562964	4.3471723	-133.45029	-819.32892	46.361328	-9.1761799	9.1761799	-1.05258	512.23022	194.47235	317.75787	456.22461	56.005608	204.77939	334.28128	123.28552	129.50189	0.3796581	0.6203419	0.89066321	0.10933679	0.39977998	0.65259969	293.4071	1.3887036	0.11578056	2.7414825	1.8924725	0.93283176	272.95312
0	O=C1N(c2[nH0][nH0][nH0](C)c2C=C1)C1OC(CO)C(O)C1O	210.5	9	0.44444445	0.80000001	5	2.8850856	8.3826084	729	35	5	34	62.007378	1.8237464	14	6	0.16666667	5	36	2	6	0.16666667	29	0	10.6182	6.6712084	6.0769258	2.5689318	0	282.25598	20	0	11	0	0	0	4	5	0	0	22	14.438793	7.1627722	9.5409126	3.0580783	0	0.49991596	5.4594316	110	1.8104504	2.4847441	-2.4847441	0.10264491	0.15791018	48.289749	49.074383	21.414337	20.586502	30.972517	12.949531	0	12.254904	13.159503	9.4210396	0	0	13.566921	25.806377	0.67651761	0.28819403	0.15290852	0.32348239	0.71180594	0.17057388	174.20042	74.208748	39.373299	83.295349	183.28702	43.92205	2.4860001	-2.4849999	2.4860001	-2.4849999	0.10257442	0.15774648	0.67651761	0.28819403	0.15290852	0.32348239	0.71180594	0.17057388	174.20042	74.208748	39.373299	83.295349	183.28702	43.92205	0.10257442	0.15774648	14.917356	5.6528926	2.390625	11.705837	4.375	1.831543	2.5606518	37.105103	22.138899	6.5389929	7	0	0	3	8	38.651218	0	0	0	125.90002	30.839645	40.700764	-2.0269001	79.279991	40.238846	60.307873	20.926258	2.7567475	0	0	17.643185	17.643185	35.225109	6.5564399	34.862103	111.13574	3.1243138	28.202517	2.3279202	17.643185	43.828228	32.897186	120.94	0.86709416	257.49576	325.51944	-2.5380001	6.2150412	-174.67262	-1137.3815	-86.371719	-8.95123	8.95123	-0.85601997	65.373726	17.474222	3.3276482	26.028784	0.033490457	-6.0530858	1.0018506	2.8641276	1.6470813	17.971251	22.701136	4.9649329	-175.34157	-1122.9436	-138.87894	-8.9976702	8.9976702	-0.83757001	0.82786876	2811.6411	3.1561551	6.4586058	-157.60066	-1107.8481	-114.98988	-9.0569296	9.0569296	-1.1400501	452.03806	325.09818	126.93988	316.24249	135.79558	808.19409	315.44562	198.15831	492.74847	0.71918321	0.28081679	0.69959259	0.30040738	1.7878895	0.69782972	275.32889	1.1779071	0.082193963	3.2004201	1.402971	0.91754407	239.625
0	N#CC(=Cc1ccccc1C)c1[nH0]c2ccccc2[nH]1	210.5	10	0.5	1	5	3.1339345	8.3483877	825	29	15	33	44.117535	1.336895	13	4	0.11428571	16	35	1	5	0.14285715	17	1	11.09058	9.6961527	6.4028711	5.2320509	0	259.31198	20	0	17	0	0	0	3	0	0	0	22	13.949383	11.53517	9.7751884	7.4350882	0	0.49991596	5.4594316	104	1.5693735	1.3167183	-1.3167183	0.12713809	0.25618544	12.796158	53.996117	31.490068	8.6190128	0	0	0	59.92947	73.529427	0	17.742489	5.6825762	0	0.13689101	0.9779501	0.59495127	0.022049934	0.022049934	0.40504873	0	258.10275	157.02084	5.8194671	5.8194671	106.90136	0	1.317	-1.3150001	1.317	-1.3150001	0.12680334	0.25627378	0.9779501	0.59495127	0.022049934	0.022049934	0.40504873	0	258.10275	157.02084	5.8194671	5.8194671	106.90136	0	0.12680334	0.25627378	14.917356	6.8400002	3.4425001	9.3772812	4.1828837	2.0629311	1.9612041	41.888309	16.85169	8.0336781	3	0	0	2	14	17.742489	0	0	0	198.61003	24.589664	11.365152	3.935504	0	16.78553	16.78553	47.661102	8.69907	0	0	148.61932	17.643185	33.326015	8.0756702	0	47.844887	16.78553	25.300816	7.4738488	141.14548	17.643185	33.326015	52.470001	0.69533342	263.92221	372.93188	3.628	5.3861237	-128.93468	-832.99445	137.93961	-9.0083504	9.0083504	-0.77109998	49.920155	3.2756939	0.22504924	34.943165	0.040449221	-3.0208108	-0.19804291	3.6610451	0.16481754	8.1978464	34.718117	5.2742715	-129.06134	-828.50378	110.82045	-8.9215403	8.9215403	-0.7529	0.69009817	3627.5793	3.7402201	5.7945571	-117.02292	-812.34265	118.33826	-9.0898705	9.0898705	-0.91114998	506.50031	277.36621	229.13412	489.8421	16.65822	365.29129	301.31137	48.232082	63.979923	0.54761308	0.45238692	0.96711111	0.032888867	0.72120643	0.59488881	295.53366	0.97876668	0.047458265	3.8286297	1.4731528	0.83406383	264.9375
0	Brc1ccc(NC(=S)C(=NNC(=N)N)c2ccccc2)cc1	210.5	11	0.45454547	0.83333331	6	3.2789834	8.6367054	1118	29	12	36	62.601334	1.7389259	14	7	0.1891892	12	37	3	9	0.24324325	22	0	13.909422	8.1961527	7.5622926	4.2320509	0	376.28198	22	1	15	0	0	0	5	0	0	1	23	15.949383	9.828063	10.558551	6.1161566	0	0.4530769	5.523562	106	1.8801479	1.8506957	-1.8506957	0.11248784	0.19926082	11.160298	45.088024	40.003525	34.476051	15.681574	0	0	57.695229	104.89937	0	9.4210396	3.8753545	12.333695	6.6511192	0.88706881	0.57100558	0.066982582	0.11293116	0.42899439	0.04594858	302.74353	194.87581	22.86017	38.541744	146.40947	15.681574	1.851	-1.85	1.851	-1.85	0.11237169	0.19945946	0.88706881	0.57100558	0.066982582	0.11293116	0.42899439	0.04594858	302.74353	194.87581	22.86017	38.541744	146.40947	15.681574	0.11237169	0.19945946	18.340265	9.333333	6.2040815	15.505557	7.8238578	5.1686735	5.5142398	47.185101	18.394897	9.3867912	3	0	0	4	12	40.80555	0	0	32.846104	190.36205	37.75629	17.742489	2.9210701	50.785416	23.37994	0	0	3.185575	16.663008	0	193.51573	0	93.90287	9.9116497	0	16.663008	49.560196	3.185575	56.719791	158.78867	5.3691893	91.146126	118.38	0.88663369	341.28528	424.39395	3.5539999	4.7021637	-160.1163	-1056.6975	157.24286	-8.6417303	8.6417303	-1.05547	70.238655	19.892469	-6.6371284	38.179203	0.12355673	-1.7495962	1.5470458	3.3837814	1.8484852	7.1125984	44.81633	4.5587616	-161.52225	-1055.568	144.04362	-8.8924303	8.8924303	-0.92326999	0.17535797	7122.0508	4.3505664	4.4960313	-144.83965	-1029.3633	156.19781	-8.8505602	8.8505602	-1.50827	589.19562	306.69351	282.50211	527.0459	62.149715	567.6897	522.62891	24.191412	45.060802	0.52052921	0.47947082	0.89451766	0.10548232	0.96349955	0.88702101	350.21225	1.200441	0.10194899	3.1804299	2.4136248	1.0154939	313.45312
0	O=C(O)C1CCC(OC1(C)C)(C)C(O)(c1cccc2ccccc21)c1cccc2ccccc21	210.5	11	0.45454547	0.83333331	6	3.2463605	9.9550591	2845	70	20	64	81.586563	1.27479	30	9	0.13235295	22	68	1	9	0.13235295	45	0	19.785391	18.074467	11.791472	10.731886	0	454.56598	34	0	30	0	0	0	0	4	0	0	38	24.139618	20.43251	16.172287	13.81048	0	0.34983629	6.2479277	194	1.5604131	2.3541684	-2.3541684	0.1127594	0.15986845	59.715405	59.715405	0	0	20.648346	14.708499	0	86.896896	171.56865	0	0	0	13.566921	18.038837	0.84947455	0.65205228	0.071046695	0.15052547	0.34794769	0.07947877	377.89636	290.07132	31.605757	66.962601	154.78766	35.356846	2.352	-2.355	2.352	-2.355	0.11267007	0.15966029	0.84947455	0.65205228	0.071046695	0.15052547	0.34794769	0.07947877	377.89636	290.07132	31.605757	66.962601	154.78766	35.356846	0.11267007	0.15966029	25.641273	9.7075558	4.3936334	19.513096	7.3223157	3.2934756	4.202384	76.011787	35.670212	13.335429	4	0	0	3	29	2.503756	0	0	0	356.62103	14.708499	40.700764	6.5889001	25.385227	7.7454643	34.862103	25.385227	10.781946	0	0	257.29645	37.736813	99.978043	13.49406	34.862103	25.385227	29.796022	6.37115	10.291858	284.74139	7.7454643	99.978043	66.760002	0.70240277	444.85895	647.15863	7.0960002	4.6347151	-239.97574	-2350.9485	-64.55159	-8.6792498	8.6792498	-0.58438998	160.86694	26.837814	0.7601546	92.856987	0.012325552	-0.094027512	1.3959517	25.213282	0.39271256	14.550586	92.096832	4.3561068	-240.42865	-2311.0254	-7.5661001	-8.66043	8.66043	-0.62491	0.68379152	6971.998	3.916338	4.3860035	-225.05025	-2313.9783	-67.047081	-8.8829498	8.8829498	-0.69538999	670.5426	381.73944	288.80319	570.24542	100.29719	897.85114	680.13153	92.936241	217.71964	0.56929928	0.43070072	0.85042381	0.14957616	1.3389919	1.0143002	458.23584	0.9967528	0.27541083	2.9762163	2.4446955	1.5619063	456.04688
0	O=C(Nc1ccccc1C#CC#Cc1ccccc1NC(=O)c1ccccc1)c1ccccc1	210.5	19	0.47368422	0.89999998	10	4.0173669	9.8610754	4161	49	24	54	73.118645	1.354049	20	9	0.15789473	24	57	2	11	0.19298245	29	2	18.208801	16.392305	10.634316	9.2260675	0	440.50198	34	0	30	0	0	0	2	2	0	0	37	23.589365	20.175152	16.70351	13.915816	0	0.34317648	6.2094536	170	1.1759143	2.2643063	-2.2643063	0.11321276	0.14179946	8.8341589	90.176048	0	17.238026	0	25.899061	0	129.65622	154.16603	0	0	0	27.133842	0.27378201	0.8824231	0.68647009	0.060452148	0.1175769	0.31352991	0.05712476	400.0705	311.22986	27.407623	53.306686	142.14729	25.899061	2.2679999	-2.26	2.2679999	-2.26	0.11287478	0.14203539	0.8824231	0.68647009	0.060452148	0.1175769	0.31352991	0.05712476	400.0705	311.22986	27.407623	53.306686	142.14729	25.899061	0.11287478	0.14203539	27.046019	14.666667	8.5310402	17.321302	9.2541599	5.3265424	4.7145324	69.939857	25.10014	13.555455	2	0	0	2	26	27.133842	0	0	11.365152	356.62103	39.298164	0	5.5944161	0	46.53907	0	68.122292	60.466732	0	0	317.57733	0	5.513495	13.54304	47.724434	0	0	80.864594	41.534996	317.57733	10.517568	0	58.200001	0.69733697	453.37717	631.69171	7.2600002	1.1664227	-224.00304	-1751.8076	179.53954	-8.5327997	8.5327997	-0.78771001	98.557304	9.0624113	-0.91947836	73.76918	0.050762545	-8.3721294	2.1527188	6.5947332	0.54878181	6.9275017	74.68866	0.37668288	-224.22652	-1743.024	131.19557	-8.4818897	8.4818897	-0.66838002	0.08804889	13082.265	5.4496365	0.78571939	-206.79889	-1722.2513	134.57352	-8.5457296	8.5457296	-0.80906999	804.82495	399.37537	405.44958	737.4646	67.360321	905.78333	916.31604	6.0742207	10.532736	0.49622637	0.50377363	0.91630435	0.08369562	1.1254414	1.1385283	476.98459	0.97950548	0.056635074	4.7799215	3.0314093	1.1375318	449.71875
0	O=C(Nc1ccccc1CCCCc1ccccc1NC(=O)c1ccccc1)c1ccccc1	210.5	19	0.47368422	0.89999998	10	4.0173669	9.8610754	4161	49	24	62	83.347519	1.3443148	28	11	0.16923077	24	65	2	11	0.16923077	39	0	19.037228	17.220732	11.591423	10.183174	0	448.56598	34	0	30	0	0	0	2	2	0	0	37	23.589365	20.175152	16.70351	13.915816	0	0.34317648	6.2094536	170	1.1753179	2.3720648	-2.3720648	0.10806055	0.13570604	51.93927	76.776947	0	17.238026	0	25.899061	0	112.75175	147.05885	0	0	0	27.133842	0.27378201	0.88388151	0.62565029	0.059702296	0.11611848	0.37434974	0.05641618	405.76486	287.21823	27.407623	53.306686	171.8533	25.899061	2.3740001	-2.372	2.3740001	-2.372	0.10783488	0.13575043	0.88388151	0.62565029	0.059702296	0.11611848	0.37434974	0.05641618	405.76486	287.21823	27.407623	53.306686	171.8533	25.899061	0.10783488	0.13575043	27.046019	14.666667	8.5310402	18.962456	10.163596	5.8633189	5.6684337	75.2742	33.845795	13.8604	2	0	0	2	26	27.133842	0	0	11.365152	356.62103	39.298164	0	6.7565398	0	46.53907	0	0	60.466732	37.736813	0	317.57733	37.736813	5.513495	13.83164	47.724434	0	0	12.7423	41.534996	393.05093	10.517568	0	58.200001	0.68452162	459.07153	655.29852	6.8280001	5.3464279	-228.96895	-1902.2911	22.285709	-8.6717596	8.6717596	-0.34283999	108.37789	12.938163	-1.6460859	82.578941	0.080209516	-3.7767596	2.2287912	8.7904005	0.34890068	1.7613842	84.225029	5.8481717	-229.31665	-1886.5591	37.583832	-8.6093903	8.6093903	-0.36057001	0.59169555	15201.404	5.8214169	5.2325959	-212.33617	-1873.931	18.564699	-8.6421804	8.6421804	-0.46046999	812.78979	451.36597	361.4238	749.237	63.552757	1071.5428	857.29724	89.942169	214.24556	0.55532932	0.44467071	0.92180908	0.078190893	1.3183517	1.0547589	501.32608	0.98177981	0.12609378	5.1699338	1.9947155	1.8358272	456.89062
0	Cl.Cl.N1c2ccccc2CCC1CCc1ccc(N(C)C)cc1	210.5	13	1	0	0	3.4767766	8.4348459	1076	30	12	49	68.19873	1.3918108	26	6	0.12244898	12	49	0	6	0.12244898	37	0	15.421283	12.02458	7.82903	6.1723208	0	353.33701	23	0	19	2	0	0	2	0	0	0	23	14.656489	13.372033	10.220346	7.9158163	0	0.42622864	5.523562	108	0.0000000616	1.4899993	-1.4899993	0.097583711	0.1911229	80.525856	34.123089	24.565741	0	0	0	0	122.46442	61.274521	72.15892	0	0	0.13689101	0	0.99965364	0.64778018	0.000346341	0.000346341	0.35221982	0	395.11255	256.03476	0.13689101	0.13689101	139.21468	0	1.483	-1.487	1.483	-1.487	0.097774781	0.19166106	0.99965364	0.64778018	0.000346341	0.000346341	0.35221982	0	395.11255	256.03476	0.13689101	0.13689101	139.21468	0	0.097774781	0.19166106	21.043478	10.095734	5.7856674	19.262989	9.2026844	5.2570934	7.7074442	57.336617	31.903381	10.398991	0	0	0	1	19	0	0	0	5.6825762	350.95486	13.399102	0	5.7160401	3.1243138	18.01075	3.9819686	0	6.37115	103.53119	0	141.14548	37.736813	110.51648	10.51937	0	0	3.1243138	10.353119	23.524246	216.61909	0	170.79736	15.27	0.71737719	395.24945	492.54004	6.4429998	1.0922843	-171.42287	-1116.6984	-5.5695901	-7.9737601	7.9737601	0.72227001	77.307327	15.46542	-0.79021597	49.697842	0.038792603	-0.1440562	0.77619284	9.5146055	6.1535368	1.8144734	50.488056	1.0387045	-170.04485	-1105.9182	22.123989	-8.1525402	8.1525402	0.36996001	0.3355346	27068.83	8.7526627	1.1619526	-156.58212	-1091.821	-3.0583701	-7.9141202	7.9141202	0.54247999	838.61365	435.92294	402.69067	837.67218	0.94146067	646.47375	598.80103	33.232265	47.672688	0.51981384	0.48018619	0.99887735	0.001122639	0.77088386	0.71403688	429.02969	1.0482347	0.044595357	6.405951	1.6249782	1.3527839	337.07812
0	Clc1ccc(N=NC2SC(=S)NC2=O)c(c1)C(=O)O	210.5	10	0.5	1	5	3.1170788	8.1932507	741	26	6	25	55.857574	2.234303	6	4	0.15384616	6	26	4	5	0.1923077	16	0	11.550921	5.309401	6.5891681	2.2767091	0	315.76099	19	0	10	1	0	0	3	3	0	2	20	13.991199	6.1627722	8.9692345	3.1329932	0	0.5023343	5.321928	96	1.8449244	1.767411	-1.767411	0.1660046	0.18570475	15.171421	25.969635	31.384512	13.741035	10.324173	27.65803	0	36.764713	49.342564	0	18.842079	0	27.133842	7.9044313	0.72365481	0.5297817	0.13260198	0.27634522	0.4702183	0.14374325	191.21596	139.98763	35.038273	73.020477	124.2488	37.982204	1.768	-1.766	1.768	-1.766	0.16572398	0.18573046	0.72365481	0.5297817	0.13260198	0.27634522	0.4702183	0.14374325	191.21596	139.98763	35.038273	73.020477	124.2488	37.982204	0.16572398	0.18573046	15.39	6.6352043	3.9861591	14.05913	6.0293164	3.6072111	4.4614182	35.286758	14.295242	7.4317808	6	0	0	3	8	63.79351	0	0	5.6825762	112.17195	45.009254	27.133842	2.1661999	18.01075	13.004248	26.209345	25.385227	27.047791	33.326015	0	56.430161	0	119.31696	7.5388999	47.724434	33.326015	43.395977	5.5327024	6.2573543	52.929554	13.004248	116.56021	123.21	0.99689865	264.23642	316.74332	2.29	3.9068906	-160.67902	-895.35236	-11.69644	-9.5051403	9.5051403	-1.65118	44.088173	7.8270111	-4.1339874	23.415316	0.14712209	-4.5599799	0.065780632	2.3478289	7.827683	10.285113	27.549303	3.6009011	-163.12581	-895.04596	-39.948399	-9.7904501	9.7904501	-1.79656	1.014716	4705.4419	3.8602991	3.2849808	-144.45718	-873.06512	-10.04383	-9.7766104	9.7766104	-2.26898	471.43649	227.90942	243.52707	367.6572	103.7793	402.94385	430.06882	15.617653	27.124956	0.48343611	0.51656389	0.7798658	0.22013421	0.85471505	0.91225183	269.28476	1.3317981	0.067381062	3.0329509	1.4969805	0.78728926	237.09375
0	S=C1Sc2ccccc2N1CSc1sc2ccccc2[nH0]1	211	11	0.45454547	0.83333331	6	3.2636013	8.4647636	975	31	15	31	51.757446	1.669595	10	3	0.088235296	16	34	1	3	0.088235296	17	0	14.119315	8.3259087	9.4056158	3.6547005	0	346.52301	21	0	15	0	0	0	2	0	0	4	24	14.23384	9.828063	10.309663	5.2996597	0	0.49641782	5.5849624	116	1.305846	1.1579927	-1.1579927	0.16523969	0.21833649	21.535828	75.17347	31.384512	19.760618	0	0	0	40.949314	81.035141	19.760618	0	0	5.6825762	0	0.98075545	0.49927732	0.019244568	0.019244568	0.50072265	0	289.59949	147.42764	5.6825762	5.6825762	147.85443	0	1.158	-1.158	1.158	-1.158	0.16493955	0.21848014	0.98075545	0.49927732	0.019244568	0.019244568	0.50072265	0	289.59949	147.42764	5.6825762	5.6825762	147.85443	0	0.16493955	0.21848014	14.583333	6.2456746	2.933454	13.309151	5.6726165	2.6544909	3.595129	46.867931	22.21207	9.5889177	2	0	0	0	14	37.067089	0	0	0	216.39458	34.70245	0	4.5591002	3.1243138	16.78553	0	16.804737	0	1.5507339	0	144.0354	0	143.66554	9.7722998	0	16.78553	4.6750479	0	5.6466751	141.14548	16.804737	140.9088	48.220001	0.86979508	295.28207	398.39615	5.3509998	4.6527472	-140.83105	-920.10376	123.66332	-8.48841	8.48841	-0.99655002	46.087059	12.337242	-0.046058975	31.575342	0.003061682	-1.289355	-1.0526065	3.9128137	0.33697352	-0.68879426	31.621403	4.7878656	-146.85692	-927.94141	97.105087	-8.7217398	8.7217398	-0.91964	0.52854359	5602.9512	4.0210772	6.2041187	-129.97743	-887.08252	136.8129	-8.8069897	8.8069897	-1.61595	551.47186	326.50507	224.96681	547.65094	3.8209522	378.0929	260.51157	101.53827	117.58132	0.59206116	0.40793884	0.99307138	0.006928644	0.68560684	0.47239318	321.37558	1.1329488	0.058624703	4.0871983	1.4842625	0.98961443	305.85938
0	FC(F)(F)c1[nH0][nH0](c2OC(N)=C(C#N)C(c21)c1ccc(OC)cc1)c1ccccc1	211	13	0.46153846	0.85714287	7	3.3034954	9.5721207	2179	54	17	45	81.536476	1.8119217	15	7	0.14583333	17	48	1	7	0.14583333	29	1	15.642883	11.773502	8.8187456	5.8480763	0	412.371	30	0	21	0	3	0	4	2	0	0	33	21.465891	13.76722	14.345885	8.1464128	0	0.37824166	6.044394	164	1.6479796	2.4216409	-2.4216409	0.18017566	0.14366795	31.471582	88.850746	30.187557	19.649082	0	0	9.0455017	51.228157	61.274521	0	62.889435	0	9.1548758	2.503756	0.94347078	0.51071149	0.031831987	0.056529254	0.48928851	0.024697265	345.55109	187.05074	11.658631	20.704134	179.20447	9.0455017	2.421	-2.4200001	2.421	-2.4200001	0.18009087	0.14380166	0.94347078	0.51071149	0.031831987	0.056529254	0.48928851	0.024697265	345.55109	187.05074	11.658631	20.704134	179.20447	9.0455017	0.18009087	0.14380166	23.168043	9.469388	4.5778546	16.369055	6.6038213	3.1631351	3.603277	54.636894	25.819105	10.434938	2	0	0	1	19	27.163528	0	0	17.742489	251.83995	52.764194	0	4.4293842	54.896965	18.439579	0	47.661102	9.1278973	43.384045	12.170312	161.54541	0	54.93837	10.09744	0	116.37905	7.7595162	48.198643	35.653934	158.78867	0	35.383869	86.089996	0.82959449	366.25522	497.07538	3.6217599	7.5387664	-252.15068	-1856.8243	-28.508989	-8.9172697	8.9172697	-0.80549997	78.590157	19.85647	-2.0337775	52.745518	0.0149535	-7.9209909	1.1372155	6.4223976	0.4897863	-1.5863972	54.779293	7.0457206	-251.72195	-1842.3619	-68.473778	-8.8575602	8.8575602	-1.0099	0.54469514	6446.603	3.9538612	7.5573597	-228.66408	-1807.7804	-60.315491	-9.0838203	9.0838203	-1.0676	616.2486	342.00406	274.24454	589.68762	26.560987	827.99182	663.67175	67.759537	164.32007	0.55497742	0.44502255	0.95689893	0.043101091	1.3436004	1.0769546	389.00992	1.1720288	0.18894617	3.6367936	1.9819243	1.5808392	351.84375
0	Clc1ccc(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C(F)(F)F)c(Cl)c1	211	12	0.5	1	6	3.3775032	8.9944696	1501	41	11	34	68.876778	2.0257876	9	5	0.1388889	11	36	3	6	0.16666667	22	0	14.0245	7.809401	7.5201468	3.5653841	0	389.168	25	0	14	2	3	0	6	0	0	0	27	18.353006	8.9472294	11.663722	4.815515	0	0.42433795	5.7548876	136	1.645179	1.9480574	-1.9480574	0.22298802	0.14550067	24.015455	21.581291	30.637129	29.080677	0	0	9.0455017	67.767296	59.163895	18.842079	45.146946	5.6825762	6.6511192	0	0.93268812	0.63994008	0.038832348	0.067311898	0.36005992	0.028479548	296.23477	203.25391	12.333695	21.379198	114.36005	9.0455017	1.9450001	-1.9450001	1.9450001	-1.9450001	0.22313625	0.14550129	0.93268812	0.63994008	0.038832348	0.067311898	0.36005992	0.028479548	296.23477	203.25391	12.333695	21.379198	114.36005	9.0455017	0.22313625	0.14550129	19.753086	7.5526471	4.2958579	15.94755	6.0397577	3.4108622	3.8527737	43.272137	18.247864	8.6121645	4	0	0	1	13	33.945694	0	0	17.742489	205.61722	49.179329	0	5.7493	32.897186	28.955841	0	0	0	50.111546	0	80.330696	0	166.67297	9.1054401	0	113.43147	7.7595162	0	19.927296	103.46992	2.7567475	111.62331	80.919998	0.97120613	317.61395	400.70587	4.1837602	1.3500818	-232.31291	-1400.3394	20.27787	-8.80583	8.80583	-1.18337	54.222591	9.991044	3.5518939	33.837605	0.024526602	-2.8406413	-0.81612909	3.5106049	1.1603358	7.6749411	30.285709	1.3794861	-230.07469	-1398.8412	-31.387251	-9.22929	9.22929	-1.51465	0.34463033	7549.4404	4.4044209	1.7301875	-204.80774	-1352.8274	-23.88793	-8.7707396	8.7707396	-1.49974	564.20062	223.79921	340.40143	545.2981	18.902512	435.28946	662.08075	116.60221	226.79129	0.39666602	0.60333401	0.96649683	0.033503175	0.77151537	1.1734846	341.31497	1.3178176	0.01496789	3.7291124	2.1059182	0.45623204	295.3125
0	S1C2=NC(=O)c3ccccc3N2N=C1C(=O)c1ccc(C)cc1	211	12	0.5	1	6	3.2921319	8.7439852	1177	39	12	34	58.678234	1.7258304	11	3	0.081081077	12	37	4	3	0.081081077	21	0	13.001684	9.6188021	7.8497448	4.8987174	0	321.35999	23	0	17	0	0	0	3	2	0	1	26	15.974327	11.275657	11.13103	6.8601732	0	0.46357921	5.7004399	128	1.4190553	1.6274008	-1.6274008	0.17312582	0.17474645	15.004698	43.031178	0	21.842237	8.458519	12.949531	0	63.018105	75.737961	0	15.103616	0	27.133842	0	0.82803619	0.6411851	0.096123964	0.17196381	0.35881492	0.075839855	233.73779	180.99353	27.133842	48.541893	101.28616	21.408051	1.6289999	-1.627	1.6289999	-1.627	0.17311233	0.17455439	0.82803619	0.6411851	0.096123964	0.17196381	0.35881492	0.075839855	233.73779	180.99353	27.133842	48.541893	101.28616	21.408051	0.17311233	0.17455439	16.467455	6.7188368	3.1327875	11.392197	4.5631137	2.0979435	2.260169	45.058723	19.521276	8.867486	4	0	0	0	13	42.237457	0	0	0	182.26265	49.949841	0	3.0264201	3.0017917	12.76138	0	0	57.281158	33.448536	0	141.14548	0	68.302307	9.1223001	47.724434	33.448536	3.0017917	9.5567245	2.7567475	141.14548	12.76138	65.545555	62.099998	0.80554932	282.27969	398.93274	4.9250002	6.2116494	-163.93591	-1077.7468	80.628021	-9.1242504	9.1242504	-1.16449	70.756752	21.582151	-0.24178982	42.919922	0.016080583	-2.4907353	0.012902386	3.7449713	0.24586669	2.480726	43.161713	5.4733238	-165.69316	-1077.0773	34.97702	-9.2710199	9.2710199	-1.02528	0.62434226	4843.624	3.882302	5.6860595	-149.20532	-1046.9398	57.734379	-9.2035503	9.2035503	-1.27095	534.93848	253.36664	281.57184	437.88431	97.054176	412.73425	458.1174	28.205212	45.383144	0.47363696	0.52636302	0.81856948	0.18143053	0.77155459	0.85639268	311.65939	1.1352342	0.077142633	4.1245565	1.4576898	1.1455775	283.07812
0	S1C(N)=C(C#N)C(c2ccc(N(C)C)cc2)C(=C1N)c1sc2ccccc2[nH0]1	211	12	0.5	1	6	3.3344007	9.3548269	1901	49	15	47	74.506744	1.5852499	19	8	0.16	16	50	2	8	0.16	31	1	17.141983	12.196153	10.330438	5.5147429	0	405.54999	28	0	21	0	0	0	5	0	0	2	31	19.836134	14.137464	13.490402	7.6910715	0	0.39893496	5.9541965	152	1.5396314	1.9076536	-1.9076536	0.097332805	0.1553527	47.441406	80.681908	34.476051	19.760618	0	0	0	89.635231	81.035141	0	17.742489	0	18.984816	0	0.95129073	0.53211957	0.048709281	0.048709281	0.46788046	0	370.77286	207.39767	18.984816	18.984816	182.35999	0	1.903	-1.906	1.903	-1.906	0.097740412	0.15529905	0.95129073	0.53211957	0.048709281	0.048709281	0.46788046	0	370.77286	207.39767	18.984816	18.984816	182.35999	0	0.097740412	0.15529905	21.240376	9.0133333	4.2579994	16.889446	7.102344	3.3336375	4.2840948	60.929066	27.970934	11.614346	2	0	0	2	18	23.425066	0	0	35.484978	267.10638	39.425941	0	3.986084	68.918686	16.78553	0	47.661102	4.115149	71.223763	4.4107962	147.22098	0	66.253975	11.86558	0	47.844887	3.1243138	30.557079	74.626625	141.14548	0	129.29161	91.959999	0.77016562	389.75766	526.57507	3.957	4.2642217	-189.54431	-1522.7068	160.60626	-7.98141	7.98141	-0.65750003	99.312256	32.983562	-0.8350091	59.689697	0.048616409	-4.9684615	-3.2086163	9.3173246	3.671726	0.48167086	60.524708	4.8423867	-192.70399	-1517.709	150.3849	-8.3842602	8.3842602	-0.91697001	0.46433294	6611.5303	4.0376511	4.5912523	-171.76395	-1485.3264	161.9117	-8.39639	8.39639	-1.14987	648.10773	389.00345	259.10431	622.62939	25.478378	740.27356	493.85281	129.89914	246.42075	0.60021418	0.39978585	0.96068805	0.039311949	1.1422075	0.7619918	405.28836	1.0740824	0.17746995	3.5036883	2.626039	1.4760052	377.57812
0	O=C(NC(NC(=O)c1ccccc1)c1ccc(OCC)c(OC)c1)c1ccccc1	211	13	0.46153846	0.85714287	7	3.5025344	9.5582628	2518	45	18	54	80.685722	1.4941801	24	12	0.21428572	18	56	2	12	0.21428572	36	0	16.923004	14.29001	9.6459532	7.0551829	0	404.466	30	0	24	0	0	0	2	4	0	0	32	21.346724	16.518297	14.617723	9.806426	0	0.37005648	6	148	1.645522	2.5913863	-2.5913863	0.0979333	0.1332611	42.210896	95.993629	24.55401	17.238026	0	25.899061	0	94.485641	85.784325	0	0	0	27.133842	5.2812943	0.86068588	0.50811011	0.077440582	0.1393141	0.49188986	0.061873518	360.26654	212.6851	32.415134	58.314198	205.89561	25.899061	2.5940001	-2.5899999	2.5940001	-2.5899999	0.097918272	0.13320464	0.86068588	0.50811011	0.077440582	0.1393141	0.49188986	0.061873518	360.26654	212.6851	32.415134	58.314198	205.89561	25.899061	0.097918272	0.13320464	24.638672	12.888889	7.2592592	17.946371	9.2776499	5.1816759	5.550005	63.651031	33.30497	11.727387	2	0	0	2	20	27.133842	0	0	11.365152	310.45197	47.823612	0	4.0479999	58.021278	10.517568	0	20.926258	57.281158	35.383869	0	229.36139	3.5531414	43.81287	11.48314	47.724434	21.999775	36.0215	23.596722	0	229.36139	31.443827	68.709885	76.660004	0.72014219	418.58072	561.6474	4.14574	4.7245173	-221.01276	-1773.5741	-49.808319	-8.4674301	8.4674301	-0.056449998	101.19054	23.57749	-0.9095372	64.897095	0.30652726	-5.7897143	2.0728436	5.3117723	1.6981196	5.0248156	65.806633	3.2395012	-221.55458	-1745.2651	-59.984749	-8.5723305	8.5723305	-0.11057	1.1018978	7939.8311	4.4306211	4.1771426	-204.27235	-1742.979	-57.922581	-8.6315603	8.6315603	-0.20787001	711.08307	456.52988	254.55322	669.42889	41.654217	1184.2385	659.29285	201.97665	524.94568	0.6420204	0.35797957	0.94142145	0.058578555	1.665401	0.92716706	444.70038	1.0210162	0.14693356	3.7325265	3.0334382	1.4307488	396.14062
0	O=C1Nc2ccccc2C1=C(C#N)C#N	211	7	0.42857143	0.75	4	2.5761387	7.5432801	338	23	6	20	32.020287	1.6010143	5	2	0.095238097	6	21	2	3	0.14285715	11	2	7.6120768	5.809401	4.2286882	3.0773504	0	195.181	15	0	11	0	0	0	3	1	0	0	16	10.836499	7.1293921	7.2743869	4.4663267	0	0.59002918	5	76	2.1050668	1.1793272	-1.1793272	0.21953484	0.27264202	8.9080906	19.270084	42.807552	8.6190128	0	12.949531	0	12.254904	36.764713	0	35.484978	0	13.566921	0.13689101	0.8602801	0.5148198	0.071836963	0.1397199	0.48518017	0.06788294	164.10933	98.208405	13.703812	26.653343	92.554268	12.949531	1.1799999	-1.1799999	1.1799999	-1.1799999	0.21949153	0.27288136	0.8602801	0.5148198	0.071836963	0.1397199	0.48518017	0.06788294	164.10933	98.208405	13.703812	26.653343	92.554268	12.949531	0.21949153	0.27288136	11.484375	4.8884296	2.0978148	6.7910275	2.7676301	1.1455287	1.2530035	26.795965	8.4040346	5.4566441	3	0	0	1	9	49.051899	0	0	5.6825762	110.45861	19.649082	0	1.439468	0	23.269535	23.862217	95.322205	3.185575	3.185575	0	73.758316	0	2.7567475	5.3217702	23.862217	62.118713	0	39.574642	23.953074	70.572739	5.2587838	0	76.68	0.77858806	190.76268	250.68584	0.47499999	5.8013759	-104.73887	-538.87598	92.951538	-9.3641996	9.3641996	-1.89608	40.884655	21.873919	-3.5707977	16.238358	0.000142676	-4.9061379	-0.95379758	2.1018112	0.21153726	1.6242214	19.809156	5.6201978	-104.82787	-536.94153	76.208023	-9.2536001	9.2536001	-1.89256	0.79676527	1458.3717	2.7334766	5.7456689	-93.554535	-521.8371	86.45002	-9.2702103	9.2702103	-2.04375	373.1781	182.67136	190.50674	327.28769	45.890415	215.5522	224.79796	7.8353791	9.2457476	0.48950183	0.51049817	0.87702811	0.12297189	0.57761216	0.60238785	200.24577	1.0538753	0.00000903	2.3818865	1.6996753	0.0071593	185.20312
0	s1c2ccccc2[nH0]c1C(=Cc1ccc(N(C)C)cc1)C(=O)N	211	12	0.5	1	6	3.3843153	8.7417135	1255	34	15	40	63.576717	1.5894179	17	7	0.16666667	16	42	2	8	0.19047619	24	0	13.800923	10.696153	8.0088596	4.7260675	0	323.41998	23	0	18	0	0	0	3	1	0	1	25	16.396976	12.405413	11.041714	6.7659864	0	0.45137304	5.643856	120	1.5410599	1.7164211	-1.7164211	0.14603844	0.21313377	40.96748	47.296566	0	36.998642	0	12.949531	0	101.89014	61.274521	0	0	0	19.249496	6.6511192	0.88129294	0.57769102	0.07913962	0.11870705	0.42230898	0.039567437	288.42734	189.06528	25.900616	38.850147	138.21222	12.949531	1.7130001	-1.716	1.7130001	-1.716	0.14652656	0.21328671	0.88129294	0.57769102	0.07913962	0.11870705	0.42230898	0.039567437	288.42734	189.06528	25.900616	38.850147	138.21222	12.949531	0.14652656	0.21328671	17.811199	7.9200001	4.3456788	13.301598	5.8300519	3.1640465	3.371696	50.017483	24.462519	9.5146847	2	0	0	1	15	19.249496	0	0	17.742489	238.43767	35.024246	0	3.3882	36.0215	22.044313	23.862217	0	4.115149	65.794373	0	147.22098	17.643185	34.034435	9.7454395	23.862217	16.78553	3.1243138	4.115149	41.729439	141.14548	22.901968	97.07206	59.220001	0.74143362	327.2775	436.20895	3.408	5.1139026	-159.24986	-1100.0785	70.12368	-8.2329397	8.2329397	-0.73702002	77.703804	15.381876	-2.5010872	42.485828	0.059552871	-5.2998815	0.23159526	4.3430638	0.34025249	15.201892	44.986916	4.1652937	-160.98686	-1095.8882	57.667568	-8.4545202	8.4545202	-0.84448999	0.473142	6130.6782	4.3538237	3.7678854	-145.67461	-1073.0134	60.799141	-8.4956503	8.4956503	-1.04362	584.90515	362.49213	222.41306	539.18921	45.715996	620.94904	381.6608	140.07907	239.28821	0.61974514	0.38025489	0.92184031	0.078159668	1.0616233	0.65251738	345.43866	1.0588746	0.047530998	4.6824517	1.37298	1.0208496	305.4375
0	FC(F)(F)C1=NN(c2ccccc2)C(=O)C1C(O)c1ccc(O)cc1	211	12	0.5	1	6	3.2430942	9.0235806	1412	41	12	38	70.318886	1.850497	13	6	0.15000001	12	40	2	6	0.15000001	26	0	12.681849	9.350853	7.3051066	5.1814094	1	350.29599	25	0	17	0	3	0	2	3	0	0	27	18.189871	10.905413	11.786713	7.0714984	0	0.42433795	5.7548876	134	1.7625498	2.3142002	-2.3142002	0.18705472	0.16681275	4.2653861	62.716858	0	6.6995511	20.648346	12.949531	9.0455017	51.228157	61.274521	0	45.146946	0	13.566921	15.535081	0.76327658	0.61618578	0.096021868	0.23672344	0.38381419	0.14070156	231.33142	186.75162	29.102001	71.745377	116.32517	42.643379	2.313	-2.3169999	2.313	-2.3169999	0.18720277	0.16659473	0.76327658	0.61618578	0.096021868	0.23672344	0.38381419	0.14070156	231.33142	186.75162	29.102001	71.745377	116.32517	42.643379	0.18720277	0.16659473	19.753086	7.9349999	4.2958579	14.590106	5.7812033	3.0977435	3.3739345	44.865311	20.758692	8.4356937	4	0	0	2	16	22.987961	0	0	0	199.92346	34.807152	27.133842	3.1024001	53.772243	15.775047	23.862217	0	7.5963712	16.663008	0	158.78867	6.4686494	52.880516	8.4085598	23.862217	112.3138	15.172104	14.897653	2.7567475	158.78867	8.0155315	0	73.129997	0.86218989	303.07681	406.28638	3.03076	3.3627872	-224.81181	-1455.6553	-159.9305	-9.0625601	9.0625601	-0.55466002	66.486702	12.98315	-2.1834383	39.511204	0.030601332	-7.0795884	0.15044428	4.4087	3.0280576	9.4025984	41.694645	4.4066696	-224.42821	-1440.2321	-184.84419	-9.2831001	9.2831001	-0.61278999	0.55748731	5296.1279	3.8883169	3.5798957	-205.54033	-1412.7661	-174.58029	-9.1108999	9.1108999	-0.77938002	538.37286	258.28995	280.08292	432.17538	106.19749	597.42462	648.95209	21.792961	51.527447	0.47976035	0.52023965	0.80274361	0.19725639	1.1096857	1.2053952	325.20361	1.1947212	0.034661554	3.7757435	1.8566712	0.70295334	293.20312
0	Fc1ccc(N2C(=O)C3ON=C(C(=O)c4c([nH0]([nH0]c4C(=O)OCC)c4ccc(C)cc4)C)C3C2=O)cc1	211	17	0.47058824	0.8888889	9	3.7325613	10.149708	4199	67	17	58	101.80302	1.7552246	21	10	0.16129032	17	62	5	10	0.16129032	40	0	20.096918	15.48061	11.481002	7.7992001	0	504.474	37	0	26	0	1	0	4	6	0	0	41	26.429993	17.446865	17.722452	10.127793	0	0.32703882	6.3575521	204	1.3392673	3.0680285	-3.0680285	0.10259198	0.10120643	42.653858	84.177734	15.720397	11.60448	21.408051	12.949531	14.708499	129.77246	26.718348	10.885262	9.4210396	17.810995	54.267685	2.503756	0.72800714	0.55296612	0.16406092	0.27199283	0.44703391	0.10793193	330.95358	251.37955	74.582436	123.64851	203.22255	49.066082	3.069	-3.0669999	3.069	-3.0669999	0.1026393	0.10140202	0.72800714	0.55296612	0.16406092	0.27199283	0.44703391	0.10793193	330.95358	251.37955	74.582436	123.64851	203.22255	49.066082	0.1026393	0.10140202	28.525877	11.851653	5.3739672	20.38567	8.3846722	3.7743316	4.6196527	69.531654	35.784348	13.047442	6	0	0	0	18	74.573982	0	0	0	272.76541	90.969955	0	3.2033401	3.1243138	45.146969	76.411736	20.926258	64.019875	19.399862	0	153.02324	0	117.69491	12.8663	117.66752	52.799553	7.53511	18.353294	14.634513	141.14548	47.633648	99.978043	120.16	0.81339204	454.60208	620.21014	2.648	7.5059977	-296.85284	-2422.6077	-11.99923	-9.0570202	9.0570202	-0.91026998	113.58475	41.934807	-8.4237556	50.542934	0.36844558	-0.82222277	0.39221752	7.1416955	0.77349198	13.204654	58.96669	6.7236891	-297.36096	-2398.103	-94.213242	-9.4299803	9.4299803	-0.94243997	0.4642123	14267.482	5.3180728	7.6136165	-271.02039	-2372.8176	-72.027443	-9.1736498	9.1736498	-1.0352499	775.75085	427.47202	348.27881	616.12134	159.62949	1311.9116	1068.1711	79.193192	243.74046	0.55104291	0.44895709	0.79422581	0.20577417	1.6911508	1.3769513	486.13	1.1291692	0.058384761	5.2029691	2.2161152	1.2571902	446.76562
0	Clc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1	211	14	0.5	1	7	3.5349877	9.7384949	2807	55	23	45	83.4104	1.8535645	13	6	0.125	23	48	2	6	0.125	23	0	17.708109	12.005553	10.998294	6.8034182	0	468.87299	32	0	22	1	0	0	2	6	0	1	35	22.880104	14.38854	15.28573	9.7491493	0	0.3597711	6.129283	172	1.5232658	2.7344036	-2.7344036	0.12333281	0.17050062	57.95644	59.47805	0	0	8.458519	26.042223	4.1846013	73.529427	83.74472	0	0	0	47.497971	37.918884	0.68881941	0.6085366	0.21417886	0.31118059	0.39146337	0.097001739	274.70865	242.69099	85.416855	124.1022	156.11984	38.685345	2.7360001	-2.733	2.7360001	-2.733	0.12317251	0.17050859	0.68881941	0.6085366	0.21417886	0.31118059	0.39146337	0.097001739	274.70865	242.69099	85.416855	124.1022	156.11984	38.685345	0.12317251	0.17050859	25.103674	10.726644	5.4820414	19.047541	8.0615129	4.0922742	4.7985001	59.480309	25.237692	11.921784	4	0	0	0	20	56.468704	0	0	0	256.42645	76.662346	0	4.9933	0	80.541512	6.8792672	50.935009	29.804539	12.835588	0	241.4964	0	41.905392	11.57117	88.853638	19.596598	54.036476	5.9423227	14.89175	229.36139	5.6876111	46.027912	123.06	0.87501293	398.81082	535.84692	4.9250002	9.2109137	-255.46826	-1927.8284	46.675579	-10.26806	10.26806	-1.59551	73.993271	12.995515	-5.0386834	48.870327	0.15312682	-11.76513	0.2395847	5.415566	0.86245966	6.31915	53.909012	10.239777	-256.38327	-1902.0081	156.33759	-10.40641	10.40641	-1.85324	2.2403593	10721.323	4.781857	9.8339815	-233.63049	-1879.198	25.65661	-10.04914	10.04914	-1.5650899	645.71191	307.80856	337.90338	464.17386	181.53807	842.16418	923.48993	30.094828	81.325737	0.4766964	0.52330363	0.71885592	0.28114405	1.3042413	1.4301888	419.97684	1.2417907	0.096459061	4.3342538	1.6080772	1.3461264	377.57812
0	O=[N+]([O-])c1ccc(NN=C(C)C=C(C)C#Cc2ccccc2)c([N+](=O)[O-])c1	211	16	0.5	1	8	3.7984159	9.1813831	2238	37	12	43	72.618759	1.6888084	16	9	0.20454545	12	44	4	12	0.27272728	27	1	14.670786	11.196153	7.8507915	5.9760675	0	364.36099	27	0	19	0	0	0	4	4	0	0	28	19.81119	13.242276	12.863081	8.5705166	0	0.39086518	5.8073549	130	1.679618	1.922099	-1.922099	0.15441296	0.13439853	42.264297	65.398994	6.6995511	8.6190128	0	13.399102	0	86.514969	68.381699	0	3.8753545	9.4210396	67.862099	0	0.75651598	0.6338138	0.20750709	0.24348401	0.36618617	0.035976913	281.75388	236.05516	77.283134	90.682236	136.38097	13.399102	1.92	-1.92	1.92	-1.92	0.15468749	0.13437501	0.78181171	0.6338138	0.18221137	0.21818829	0.36618617	0.035976913	291.17493	236.05516	67.862099	81.2612	136.38097	13.399102	0.15468749	0.13437501	23.280613	11.869978	8.0995131	15.699105	7.8720274	5.305057	4.577177	51.716686	20.663313	9.9504576	1	0	0	1	17	9.4210396	0	0	9.4210396	245.18349	94.660301	0	4.2888079	0	34.816208	0	135.93117	3.185575	19.848583	0	158.78867	0	74.922272	10.35595	14.171232	16.663008	101.87002	40.432297	26.158472	158.78867	2.7567475	66.652031	116.03	0.77544403	372.43613	469.87399	5.1960001	7.7837758	-206.06837	-1420.168	154.23318	-9.3485804	9.3485804	-1.56567	75.922066	14.895475	-10.267249	46.054344	0.010147473	-10.287602	1.5093412	4.8216119	2.4084191	8.6311436	56.32159	6.3862734	-206.48	-1408.2885	163.14589	-9.2113895	9.2113895	-1.57191	1.0909505	8304.792	4.7741761	7.7927938	-186.97952	-1390.3414	124.11518	-9.3224401	9.3224401	-1.58829	644.74384	335.04626	309.69757	493.84979	150.89404	643.28888	594.61932	25.348709	48.669521	0.51965797	0.48034203	0.76596278	0.23403719	0.99774331	0.92225671	382.2265	1.0742171	0.034643222	4.3354697	2.213475	0.80694759	339.1875
0	s1c(N=Nc2ccccc2)c([nH0]c1C(=NNc1ccccc1[N+](=O)[O-])C#N)C	211	15	0.46666667	0.875	8	3.7246108	9.3036556	2328	40	17	41	74.843781	1.825458	13	8	0.18604651	17	43	3	10	0.23255815	22	1	15.420675	10.196153	8.816781	4.9880338	0	391.41501	28	0	18	0	0	0	7	2	0	1	30	19.93251	12.112519	13.579719	7.1185918	0	0.38983503	5.9068904	140	1.4471844	2.0546727	-2.0546727	0.14130819	0.12641299	25.051062	73.16684	26.999058	15.318564	19.760618	6.6995511	0	55.51239	61.274521	0	49.880962	0	39.613625	0	0.82299	0.55262285	0.10612388	0.17701	0.44737718	0.070886113	307.2034	206.28149	39.613625	66.073792	166.99568	26.460169	2.0550001	-2.056	2.0550001	-2.056	0.14111923	0.12645914	0.82299	0.55262285	0.10612388	0.17701	0.44737718	0.070886113	307.2034	206.28149	39.613625	66.073792	166.99568	26.460169	0.14111923	0.12645914	22.68	11.4075	6.4975009	15.55041	7.7025628	4.3395443	4.2777863	52.552307	21.707691	10.574882	5	0	0	1	13	51.688183	0	0	9.4210396	215.77306	84.780029	0	5.1149039	0	44.516121	0	98.596107	3.6863215	49.989021	0	158.78867	0	73.80352	10.63381	7.0856161	97.833908	50.935009	20.288067	27.088045	158.78867	2.7567475	64.603706	131.61	0.82181823	373.27719	476.2793	4.2750001	8.0813723	-206.37735	-1408.5236	220.00632	-8.9562397	8.9562397	-1.81384	80.855629	16.495834	0.32726005	51.229698	0.015212535	-8.3325987	0.79959488	4.5869989	2.4693248	7.7282891	50.902435	7.7585702	-208.1523	-1405.903	195.80542	-9.3442001	9.3442001	-1.84673	1.7809502	10165.036	5.0960741	7.3249464	-183.59366	-1369.2024	204.05548	-9.1879597	9.1879597	-1.8840801	663.31433	358.03619	305.27814	546.79968	116.51466	735.76434	627.65186	52.75806	108.11253	0.53976852	0.46023148	0.82434475	0.17565528	1.1092243	0.9462359	387.6521	1.1246042	0.006538651	5.151011	2.1805205	0.41652066	348.04688
0	Clc1ccc(Cl)c(NC(=O)C(C(F)(F)F)C(F)(F)F)c1	211	8	0.5	1	4	2.9375174	8.3760681	785	30	6	25	53.75771	2.1503084	5	5	0.2	6	25	1	5	0.2	18	0	10.753223	5.309401	5.5759702	2.6040592	0	340.04999	20	0	10	2	6	0	1	1	0	0	20	15.715178	6.0080719	8.9255571	3.3770101	0	0.4689956	5.321928	102	2.7908165	1.8785679	-1.8785679	0.21803933	0.17255235	4.5197463	28.280842	0	8.6190128	12.949531	0	18.091003	36.764713	59.163895	0	71.451813	0	13.566921	0.13689101	0.82352459	0.71421123	0.05404897	0.17647541	0.28578877	0.12242644	208.80002	181.08423	13.703812	44.744347	72.460136	31.040535	1.8789999	-1.881	1.8789999	-1.881	0.21820118	0.17224881	0.82352459	0.71421123	0.05404897	0.17647541	0.28578877	0.12242644	208.80002	181.08423	13.703812	44.744347	72.460136	31.040535	0.21820118	0.17224881	18.049999	6.405827	5.0578513	16.628433	5.8745594	4.6229873	4.8842363	30.537966	15.142035	6.0423336	1	0	0	1	16	13.566921	0	0	5.6825762	207.38023	19.649082	0	4.7252998	0	38.788567	23.862217	0	4.4107962	0	0	59.930767	0	170.81471	6.1371698	23.862217	89.760681	19.929829	0	27.768711	52.929554	5.2587838	78.297287	29.1	1.1534237	253.54437	294.81793	3.76052	4.2508688	-240.06958	-1223.8914	-323.83926	-9.6589003	9.6589003	-0.67495	43.542679	7.0446653	-9.1225348	16.50478	0.33626401	-6.3310828	0.39074057	1.9993722	1.2671661	17.266855	25.627316	4.8185806	-236.97974	-1208.6592	-305.98706	-10.19349	10.19349	-1.06113	0.71954346	4190.1699	3.5103016	4.4112635	-216.59947	-1174.7916	-333.83572	-9.3989296	9.3989296	-0.7094	444.65305	100.81631	343.83673	419.10602	25.547026	189.43384	646.7569	243.02042	457.32303	0.22673029	0.77326971	0.94254613	0.057453845	0.4260262	1.4545203	256.67856	1.5151211	0.0407416	2.9956403	1.4471383	0.60465646	224.4375
0	FC(F)(F)C(C(=O)Nc1cc(ccc1OC)c1ccccc1)C(F)(F)F	211	11	0.45454547	0.83333331	6	3.325973	9.1327419	1648	41	12	39	71.028328	1.8212391	13	8	0.2	12	40	1	8	0.2	27	0	13.280436	9.6961527	7.2151327	4.7647429	0	377.284	26	0	17	0	6	0	1	2	0	0	27	19.53517	11.120955	12.036042	6.5268402	0	0.40176207	5.7548876	134	2.0747411	2.3926344	-2.3926344	0.17119277	0.14455472	24.997658	66.342705	0	8.6190128	12.949531	0	18.091003	28.926888	73.529427	0	71.451813	0	13.566921	2.6406472	0.85286266	0.59204751	0.050472688	0.14713736	0.40795249	0.096664675	273.86749	190.11569	16.207567	47.248104	130.99991	31.040535	2.3929999	-2.395	2.3929999	-2.395	0.17133306	0.14446764	0.85286266	0.59204751	0.050472688	0.14713736	0.40795249	0.096664675	273.86749	190.11569	16.207567	47.248104	130.99991	31.040535	0.17133306	0.14446764	22.29081	9	5.9972839	16.942978	6.7602925	4.4667797	4.405365	44.634308	24.963692	8.3157911	1	0	0	1	20	13.566921	0	0	5.6825762	258.29483	30.611359	0	5.0415001	10.999887	38.788567	23.862217	0	4.4107962	35.383869	0	147.51663	0	97.760857	8.2659702	23.862217	100.76057	19.929829	5.2434282	27.138649	141.14548	5.2587838	35.383869	38.330002	0.91358578	321.1156	412.97052	4.4925199	4.2618914	-265.15781	-1653.415	-322.70474	-8.9923496	8.9923496	-0.32352	77.419228	9.4389935	-7.8585234	37.403065	0.32767421	-7.3546858	0.053177409	4.2958617	1.686079	25.900454	45.261589	4.791122	-263.88477	-1633.9945	-307.0423	-9.2542105	9.2542105	-0.44753	0.77339238	6427.6143	4.1275344	4.5945358	-243.14323	-1595.9235	-314.05106	-9.1976004	9.1976004	-0.47920001	555.93561	253.37431	302.56128	528.24316	27.692423	606.32477	724.63428	49.186966	118.30953	0.455762	0.54423803	0.95018774	0.049812283	1.0906384	1.30345	335.03101	1.2595814	0.048816465	3.7179654	2.0210805	0.82146394	299.53125
0	[S-][P+]1(Sc2[nH0][nH0]c([nH0]2N1)C(F)(F)F)c1ccc(OC)cc1	211	11	0.45454547	0.83333331	6	3.1935666	8.4763975	913	34	11	29	68.90728	2.3761132	8	4	0.12903225	11	31	0	4	0.12903225	20	0	12.984314	5.809401	9.8090687	2.0713673	0	352.30099	21	0	10	0	3	0	4	1	1	2	23	15.250712	6.6378284	9.8324652	2.9216683	0	0.48250595	5.523562	118	1.6657875	1.9885989	-1.9885989	0.22822362	0.26727968	24.997658	63.429867	6.0011315	0	8.6190128	24.357187	9.0455017	49.019615	0	24.782713	35.725906	0	0	35.512245	0.72455961	0.51525825	0.12615772	0.27544039	0.48474175	0.14928266	203.95689	145.04048	35.512245	77.533943	136.45036	42.021702	1.988	-1.99	1.988	-1.99	0.22837022	0.2673367	0.72455961	0.51525825	0.12615772	0.27544039	0.48474175	0.14928266	203.95689	145.04048	35.512245	77.533943	136.45036	42.021702	0.22837022	0.2673367	15.879017	5.5709877	2.933454	15.455396	5.414741	2.8481119	3.9850938	39.237343	23.250656	7.8659868	2	0	0	1	12	18.842079	0	0	11.48632	201.78595	41.320595	0	2.6731999	11.356298	49.070583	42.693977	0	2.3279202	36.076946	7.7595162	70.572739	0	83.129433	7.7272701	0	90.982811	8.4525948	7.5713482	14.324409	70.572739	0	111.0835	84.059998	1.0268474	281.49084	343.08994	3.08376	11.691805	-195.4274	-1139.0267	-22.74906	-9.8100996	9.8100996	-2.4699199	45.907604	17.239016	4.3934727	24.045147	0.001630678	-13.599004	-1.9004128	3.6399293	1.0341535	2.8822935	19.651674	8.4858828	-199.13126	-1134.9352	-64.729561	-9.1930904	9.1930904	-2.7553401	1.7836134	4443.1167	3.5512965	9.0990019	-176.16258	-1083.9438	-56.72654	-9.7836199	9.7836199	-3.00054	501.07663	220.45999	280.61667	396.22778	104.84887	438.27444	558.42712	60.156666	120.15268	0.43997258	0.56002742	0.79075283	0.20924717	0.8746655	1.1144545	296.61652	1.3447405	0.098531708	3.303884	1.5927131	1.0370814	261.98438
0	Clc1ccc(C=C(C#N)c2scc([nH0]2)c2ccc([N+](=O)[O-])cc2)c(Cl)c1	211	15	0.46666667	0.875	8	3.6424367	9.0799255	1858	39	17	35	67.182045	1.919487	9	5	0.13513513	17	37	2	6	0.16216215	17	1	15.346822	9.6961527	8.8883743	5.1754265	0	402.26099	26	0	18	2	0	0	3	2	0	1	28	18.681435	11.68987	12.473565	7.3989797	0	0.41210872	5.8073549	134	1.4785972	1.4687577	-1.4687577	0.18462004	0.17588809	42.224915	51.3246	20.299505	19.760618	0	6.6995511	0	65.691597	85.649765	0	17.742489	0	39.613625	0	0.86730003	0.59797561	0.11350392	0.13269998	0.40202439	0.019196056	302.69348	208.69748	39.613625	46.313175	140.30919	6.6995511	1.47	-1.467	1.47	-1.467	0.18435374	0.17586912	0.86730003	0.59164757	0.11350392	0.13269998	0.40835246	0.019196056	302.69348	206.48894	39.613625	46.313175	142.51773	6.6995511	0.18435374	0.17586912	20.727041	9.4674559	5.2992001	16.322868	7.379787	4.1004853	4.6330495	49.845139	16.194862	10.421585	2	0	0	0	19	23.425066	0	0	0	263.16968	56.005764	0	6.1418839	0	23.871145	0	98.596107	4.115149	0	0	155.44742	17.643185	112.33173	10.48304	7.0856161	47.844887	50.935009	20.716896	18.885859	139.3183	17.643185	109.57497	82.5	0.88727057	349.00665	453.36902	5.638	4.2542572	-200.60365	-1261.0293	132.41331	-9.4953499	9.4953499	-1.51311	65.503021	7.7686739	-2.5870187	45.037186	0.005479002	-9.8481312	0.91638625	4.7658677	0.16408014	7.0094261	47.624207	3.6494594	-200.56552	-1252.67	130.72234	-9.7010298	9.7010298	-1.67235	0.94099295	10095.717	5.0097337	3.1191661	-180.33621	-1228.5854	126.49899	-9.6656303	9.6656303	-1.8256201	619.57928	266.22687	348.6232	530.83276	88.746529	391.35349	511.43024	82.396355	120.07677	0.42968971	0.56267732	0.85676324	0.14323676	0.63164389	0.82544762	366.85172	1.2240148	0.044028264	4.4448438	1.6800675	0.93265766	328.64062
0	s1cc([nH0]c1C(=NNc1ccccc1[N+](=O)[O-])C#N)c1ccccc1	211	13	0.46153846	0.85714287	7	3.5314567	8.9808121	1647	36	17	36	64.967041	1.8046401	11	6	0.15789473	17	38	2	7	0.18421052	18	1	13.603599	9.2735023	8.0529776	4.7767091	0	349.37399	25	0	17	0	0	0	5	2	0	1	27	17.648054	11.242276	12.185872	6.9494896	0	0.42433795	5.7548876	126	1.4756662	1.8459032	-1.8459032	0.15729	0.13992427	12.254904	62.057056	26.999058	35.079182	0	6.6995511	0	14.463444	100.01529	0	31.038883	0	39.613625	0	0.85889637	0.56404448	0.12069193	0.14110364	0.43595552	0.020411707	281.90784	185.13124	39.613625	46.313175	143.08975	6.6995511	1.847	-1.847	1.847	-1.847	0.15701137	0.13968597	0.85889637	0.56404448	0.12069193	0.14110364	0.43595552	0.020411707	281.90784	185.13124	39.613625	46.313175	143.08975	6.6995511	0.15701137	0.13968597	19.753086	9.7962961	5.2584882	13.515673	6.5872989	3.4899073	3.5612712	47.258724	18.201277	9.5901527	3	0	0	1	14	32.846104	0	0	9.4210396	206.35771	69.404869	0	4.058084	0	44.516121	0	98.596107	0.92957383	16.663008	0	180.547	0	36.791183	9.6419096	7.0856161	64.507896	50.935009	17.531321	29.344046	174.60468	2.7567475	31.277687	106.89	0.8165679	328.22101	427.85666	3.72	5.2100096	-181.73108	-1200.838	178.60083	-8.7945004	8.7945004	-1.50528	78.805954	15.773386	0.74656057	52.879597	0.000994348	-6.2788734	1.6424184	4.6728315	2.7511299	3.8367279	52.133038	6.4922562	-183.4342	-1199.953	169.03873	-9.1802197	9.1802197	-1.3301899	1.1450557	6700.4272	4.3793125	6.0178561	-163.09396	-1168.9453	167.20572	-9.0143099	9.0143099	-1.66772	579.45172	293.90161	285.55008	500.83856	78.613159	542.8363	527.41101	8.3515272	15.42527	0.50720638	0.49279359	0.86433184	0.13566817	0.93681026	0.91018975	342.29852	1.1012577	0.000204608	4.2184677	2.1389055	0.060341526	317.25
0	s1cccc1[S+2]([O-])([O-])NC(=O)Nc1[nH0]c(O)c(CCC)c([nH0]1)C	211	13	0.46153846	0.85714287	7	3.452745	8.7324829	1301	33	11	39	76.024971	1.9493582	16	10	0.25	11	40	1	10	0.25	28	0	14.16214	8.1462641	9.1323843	3.5160019	0	356.427	23	0	13	0	0	0	4	4	0	2	24	17.03517	8.9996357	10.830536	4.2676201	0	0.43892586	5.5849624	116	1.824383	2.2881079	-2.2881079	0.14126287	0.18649383	59.174149	77.797417	10.324173	0	26.059555	25.92128	10.105608	36.357082	42.233418	14.230966	0	0	0	32.836506	0.7166819	0.37505347	0.098007672	0.28331813	0.62494653	0.18531047	240.1172	125.65797	32.836506	94.922951	209.38219	62.086445	2.2880001	-2.29	2.2880001	-2.29	0.14117132	0.18646288	0.7166819	0.37505347	0.098007672	0.28331813	0.62494653	0.18531047	240.1172	125.65797	32.836506	94.922951	209.38219	62.086445	0.14117132	0.18646288	19.326389	8.3927336	5.2349792	17.249834	7.4503179	4.6280427	5.5876846	46.956688	31.165312	8.8810616	6	0	0	3	10	56.948597	0	0	13.757783	167.96526	62.876808	13.566921	2.0149901	41.790222	104.58345	6.6407428	0	5.9423227	18.868406	0	51.102379	18.868406	128.50563	8.6087999	72.033905	58.956287	16.404997	10.756924	19.909843	88.839188	4.8299561	104.57046	121.28	0.87318486	335.04016	408.19189	1.474	7.976265	-189.99829	-1240.3411	-65.590569	-9.3751802	9.3751802	-1.054	21.37258	10.115332	-12.305758	10.522063	0.010192507	-68.311356	0.26584607	1.9143285	7.3826656	-1.4551823	22.827822	8.1590509	-193.28	-1236.0952	41.756378	-9.5181198	9.5181198	-2.0761299	6.8343773	7874.8052	4.700398	7.8396678	-172.69122	-1200.8655	-98.634201	-9.1897297	9.1897297	-1.22313	594.75024	420.4053	174.34494	457.00192	137.74831	961.88733	399.24994	246.06035	562.63739	0.70686024	0.29313976	0.76839304	0.23160699	1.6172962	0.67129004	352.11777	1.1866068	0.018508734	5.0161228	1.4523697	0.68242753	300.375
0	O=CC12C3C(OC(=O)C)CC4C(=C)C(=O)C3(C4OC(=O)C)C(OC(=O)C)CC2C(C)(C)CCC1OC(=O)C	211.5	10	0.5	1	5	3.1095302	10.308299	3504	83	0	74	105.55703	1.4264463	36	15	0.19480519	0	77	7	16	0.20779221	70	0	22.736818	18.654337	13.02872	10.013091	1	532.586	38	0	28	0	0	0	0	10	0	0	41	28.369514	19.541088	17.637678	10.777834	0	0.31455502	6.3575521	214	2.038219	3.2700558	-3.2700558	0.079308085	0.095326439	198.6869	45.212032	22.770269	8.458519	0	58.833996	0	37.013794	59.796623	0	0	0	67.834602	23.581945	0.7122677	0.36045775	0.17506421	0.2877323	0.63954222	0.11266808	371.93814	188.22696	91.41655	150.25055	333.96173	58.833996	3.27	-3.2709999	3.27	-3.2709999	0.079204895	0.095383674	0.7122677	0.36045775	0.17506421	0.2877323	0.63954222	0.11266808	371.93814	188.22696	91.41655	150.25055	333.96173	58.833996	0.079204895	0.095383674	30.947056	11.008265	4.8209162	26.100941	9.2397175	4.032773	6.3464561	81.30455	52.767452	13.412601	6	0	0	0	23	81.401527	0	0	0	333.81982	77.307541	0	2.4998	0	36.669468	233.19267	0	13.232388	3.185575	0	0	75.473625	232.05688	13.0012	187.17285	0	13.232388	29.060171	0	75.473625	36.669468	252.2021	139.34	0.77619976	522.18866	686.14551	1.898	3.8949666	-315.64648	-3362.0442	-236.07245	-9.9677	9.9677	-0.14176001	274.03079	137.49042	-6.561974	78.353355	0.15904285	-8.0252752	-0.12995628	35.32872	1.8249185	22.829237	84.915321	4.3938451	-316.67145	-3266.646	-153.30664	-10.39006	10.39006	-0.076200001	0.94710129	7350.7451	3.7151027	4.1040955	-295.05518	-3297.1245	-253.64256	-10.12995	10.12995	-0.13191	685.74573	465.79025	219.95544	523.9621	161.78362	1523.1342	719.47424	245.83482	803.65991	0.67924637	0.32075366	0.76407635	0.23592362	2.2211356	1.0491852	519.74377	1.0780752	0.53627235	2.5546842	2.5087421	1.870811	494.01562
0	O=C1Oc2ccccc2C=2N(Cc3ccccc3)C(=O)C(=CC1=2)C(=O)OCC	211.5	11	0.45454547	0.83333331	6	3.2183697	9.3738337	1833	50	12	45	67.929382	1.5095419	17	6	0.125	12	48	5	6	0.125	31	0	15.176171	12.687716	8.9029055	6.6260443	0	375.38	28	0	22	0	0	0	1	5	0	0	31	19.672998	14.681434	13.596556	9.0648451	0	0.39893496	5.9541965	150	1.6014271	2.2681668	-2.2681668	0.1326302	0.1373695	15.004698	105.22563	2.2085397	0	0	27.65803	14.708499	45.466026	98.03923	0	0	0	43.204517	2.503756	0.75121444	0.53447294	0.12911251	0.24878559	0.46552709	0.11967307	265.94412	189.21353	45.708275	88.074806	164.8054	42.366531	2.2690001	-2.2679999	2.2690001	-2.2679999	0.13265756	0.13756613	0.75121444	0.53447294	0.12911251	0.24878559	0.46552709	0.11967307	265.94412	189.21353	45.708275	88.074806	164.8054	42.366531	0.13265756	0.13756613	21.240376	9.4276857	4.396462	14.400752	6.2916193	2.9010954	3.2358589	55.165482	27.270519	10.319952	3	0	0	0	17	40.700764	0	0	0	238.68553	62.532112	0	3.115	10.999887	23.874025	82.58654	20.926258	6.37115	6.37115	0	179.18858	0	57.009022	10.091	82.58654	14.124202	0	17.985727	2.7567475	194.87141	41.675972	33.326015	72.910004	0.76405114	354.01892	491.30219	3.707	7.0630207	-210.65524	-1593.6393	-92.12925	-9.3923101	9.3923101	-1.59786	102.37408	19.942406	-0.83653474	65.222328	0.53207022	-6.0921321	2.2923274	6.2559562	0.38602218	8.1289959	66.058868	6.6168833	-211.13794	-1575.2257	-101.22384	-9.3275805	9.3275805	-1.6148	0.58919114	5730.6787	3.9072165	6.5703211	-195.0392	-1565.093	-111.66425	-9.3146	9.3146	-1.67895	618.04736	361.73459	256.31277	500.8631	117.18427	820.77576	581.31738	105.42181	239.45839	0.5852862	0.4147138	0.81039596	0.18960403	1.3280144	0.94057095	376.3381	1.0720357	0.082899354	3.4930432	2.5314629	1.0057256	350.15625
0	O=C(Nc1cccc2c(C#N)cccc12)c1ccccc1	211.5	11	0.45454547	0.83333331	6	3.1944985	8.490097	936	33	16	33	46.386806	1.4056607	12	4	0.11428571	17	35	1	4	0.11428571	16	1	11.206315	9.850853	6.5764484	5.6487174	0	272.30701	21	0	18	0	0	0	2	1	0	0	23	14.656489	11.949383	10.292025	8.1910715	0	0.48250595	5.523562	108	1.592707	1.3674995	-1.3674995	0.18744746	0.235176	13.325171	69.427292	0	8.6190128	0	12.949531	0	49.019615	85.784325	0	17.742489	0	13.566921	0.13689101	0.90149236	0.61444163	0.050647702	0.098507665	0.38555837	0.047859967	243.91791	166.25024	13.703812	26.653343	104.32101	12.949531	1.369	-1.368	1.369	-1.368	0.18699782	0.23538011	0.90149236	0.61444163	0.050647702	0.098507665	0.38555837	0.047859967	243.91791	166.25024	13.703812	26.653343	104.32101	12.949531	0.18699782	0.23538011	15.879017	7.5130072	3.6734693	10.07403	4.6461635	2.2272243	2.2288377	42.683517	15.396484	8.3364687	2	0	0	1	16	31.30941	0	0	5.6825762	203.0271	19.649082	0	3.963784	0	23.269535	0	47.661102	30.233366	0	0	199.22096	0	2.7567475	8.3058205	23.862217	31.059357	0	22.972897	25.913427	194.07503	5.2587838	0	52.889999	0.7106387	270.57126	383.18625	3.737	5.9373121	-138.85394	-892.70721	73.41404	-8.5630198	8.5630198	-0.96547002	70.162277	5.3257976	-0.12387805	52.588577	0.039225478	-3.2600574	0.92250919	6.9700994	0.13937898	4.3160653	52.712456	5.5590134	-138.97244	-889.3385	68.774063	-8.7868795	8.7868795	-0.98377001	0.73392922	4098.9316	3.8797696	6.1628194	-127.20465	-873.4325	70.540482	-8.6199999	8.6199999	-1.10349	509.68784	257.40402	252.28381	476.9906	32.697224	352.38611	345.12427	5.1201997	7.261837	0.50502288	0.49497712	0.93584853	0.064151473	0.69137633	0.67712873	290.63202	1.0038389	0.026659111	3.6759064	1.7540523	0.60018796	271.26562
0	O=C1CCC2C3CCC4CC(O)(CCC4(C)C3CCC12C)C(=O)C	211.5	11	0.45454547	0.83333331	6	3.1590049	8.8829193	1193	52	0	56	68.218323	1.2181844	32	5	0.084745765	0	59	2	5	0.084745765	57	0	15.437073	14.173362	9.9735556	9.3417006	1	332.48398	24	0	21	0	0	0	0	3	0	0	27	17.328062	14.328063	11.205796	9.551096	0	0.44886449	5.7548876	144	1.5897944	1.5416698	-1.5416698	0.136694	0.24717927	140.92828	0	8.458519	8.458519	10.324173	0	0	88.358185	37.495354	0	0	0	27.133842	7.7675405	0.86250472	0.48872906	0.10610761	0.13749528	0.51127094	0.031387676	283.69885	160.75491	34.901382	45.225555	168.16949	10.324173	1.545	-1.541	1.545	-1.541	0.13656957	0.24724205	0.86250472	0.48872906	0.10610761	0.13749528	0.51127094	0.031387676	283.69885	160.75491	34.901382	45.225555	168.16949	10.324173	0.13656957	0.24724205	17.415638	5.4972839	2.3333333	16.105877	5.0658293	2.1447163	3.3995674	60.703377	36.898624	9.3455763	3	0	0	1	19	27.133842	0	0	0	239.33595	16.917038	13.566921	3.9182999	25.385227	11.375222	47.724434	0	17.643185	0	0	0	169.81564	99.978043	9.2364798	47.724434	25.385227	17.643185	0	0	169.81564	11.375222	99.978043	54.369999	0.6895085	328.92441	482.20435	3.3699999	2.4314315	-177.47621	-1530.8875	-159.78224	-10.02978	10.02978	0.64704001	93.445641	23.933126	-0.17789958	45.119183	0.024527794	-3.4275324	0.44054168	9.9374638	0.11441424	13.990795	45.297081	2.1536419	-178.02037	-1505.356	-78.489899	-10.40588	10.40588	0.50713003	0.43335444	4584.5264	3.7133157	2.4177687	-167.5889	-1510.2507	-157.64935	-10.26461	10.26461	0.57314003	546.04858	395.49832	150.55025	451.31296	94.735603	611.04486	231.99794	244.94806	379.04694	0.72429144	0.27570856	0.82650703	0.173493	1.1190304	0.42486686	361.61157	0.97780424	0.19147702	3.2284935	1.5070689	1.412727	340.03125
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccccc1C=Cc1[nH0]cccc1	211.5	9	0.55555558	1.25	4	2.9142587	8.7945652	966	47	18	46	85.128548	1.8506205	13	7	0.14893617	18	47	5	8	0.17021276	24	0	16.377472	10.428204	8.7418423	5.6814094	0	455.33899	33	0	19	0	0	0	5	9	0	0	34	24.543242	12.526733	15.611969	8.1742344	0	0.33706582	6.0874629	160	0.0000000109	3.0553012	-3.0553012	0.10267054	0.11435765	29.00082	100.71467	0	0	18.782692	13.399102	13.399102	61.274521	36.764713	0	0	0	141.40677	7.7675405	0.53905177	0.58510709	0.35306698	0.46094823	0.41489294	0.10788125	227.75471	247.21355	149.17432	194.7552	175.29639	45.580898	3.0569999	-3.053	3.0569999	-3.053	0.10271508	0.11431379	0.53905177	0.58510709	0.35306698	0.46094823	0.41489294	0.10788125	227.75471	247.21355	149.17432	194.7552	175.29639	45.580898	0.10271508	0.11431379	29.231834	14.533081	9.1836739	19.66782	9.6465025	6.0357141	5.7492633	54.826309	20.555691	10.8782	2	0	0	1	17	5.6825762	0	0	0	212.51363	177.68047	13.566921	4.277	25.385227	45.127995	0	203.74004	5.9423227	0	0	176.00302	35.286369	16.270418	11.43314	28.342464	42.170757	203.74004	11.185751	11.02699	176.00302	35.286369	0	216.39999	0.89155376	422.50992	510.72522	4.7069998	3.4681175	-282.51453	-2074.4338	81.756271	-9.4126797	9.4126797	-2.3148899	88.651192	13.254618	-18.636074	48.32859	0.11829478	-8.2161083	2.9092839	5.4022112	6.6006389	18.638191	66.964661	3.7147188	-283.20602	-2055.2654	114.18824	-9.4390297	9.4390297	-2.4231801	0.85472113	9523.8711	4.5734015	3.4156003	-255.52258	-2029.2014	20.248199	-9.6309605	9.6309605	-2.2869101	685.92236	310.27563	375.64676	373.88779	312.03461	948.51263	1146.8495	65.371101	198.33687	0.45234802	0.54765195	0.54508758	0.45491239	1.3828279	1.6719815	435.27914	1.2181964	0.16557847	3.8901298	2.3452797	1.5829457	373.78125
0	O=[N+]([O-])c1cccc(c1C(=O)O)C(=O)O	211.5	6	0.5	1	3	2.4477532	7.5638204	336	23	6	20	35.319145	1.7659574	5	5	0.25	6	20	3	5	0.25	11	0	7.2066846	4.2320509	3.6882341	2.2440169	0	211.129	15	0	8	0	0	0	1	6	0	0	15	11.585422	5.0080719	6.9472647	3.1498299	0	0.56650949	4.9068904	72	2.8383369	1.7922333	-1.7922333	0.16660239	0.18271703	12.254904	19.032732	2.2085397	0	20.648346	36.11655	0	12.254904	12.254904	0	0	0	61.064888	15.535081	0.30310774	0.52834475	0.40026981	0.69689226	0.47165528	0.29662248	58.005981	101.10978	76.599968	133.36487	90.26107	56.764896	1.795	-1.791	1.795	-1.791	0.16657382	0.18257956	0.30310774	0.52834475	0.40026981	0.69689226	0.47165528	0.29662248	58.005981	101.10978	76.599968	133.36487	90.26107	56.764896	0.16657382	0.18257956	13.066667	5.3650794	2.9822485	8.9004564	3.5430558	1.9197201	2.1023209	23.325966	8.6380348	4.5992417	4	0	0	4	6	0	0	0	0	55.870598	70.0476	54.267685	0.99119997	0	22.576544	0	101.70546	54.095581	0	0	52.929554	0	2.7567475	4.7014999	54.810047	0	101.70546	6.37115	2.7567475	52.929554	15.490929	0	120.42	0.95519471	191.37085	221.03241	1.191	8.8332787	-139.59213	-688.61255	-128.9021	-11.56854	11.56854	-1.8136899	55.989269	11.443049	-10.360373	25.273567	0.30821922	-12.388287	0.93388563	1.9414059	9.7622862	16.089142	35.633942	7.5664473	-140.05406	-683.75177	-125.49208	-11.35618	11.35618	-1.85785	1.7324892	1372.1305	2.5493166	9.0970688	-127.76485	-671.77826	-149.56544	-11.52789	11.52789	-1.84229	351.16653	146.86035	204.30617	116.19572	234.97081	263.61435	365.91235	57.445816	102.29802	0.41820717	0.58179283	0.33088496	0.66911501	0.75068182	1.041991	185.63351	1.3032655	0.099851139	1.952003	1.7098101	0.61681795	162
0	s1c(N=Nc2ccccc2)c([nH0]c1C(=NNc1cccc(C)c1)C#N)C	211.5	15	0.46666667	0.875	8	3.6890554	9.0816298	1935	35	17	42	66.256935	1.577546	16	8	0.18181819	17	44	2	10	0.22727273	24	1	15.156965	11.196153	8.722043	5.4820509	0	360.44501	26	0	19	0	0	0	6	0	0	1	28	18.35516	13.112519	12.652199	7.6791053	0	0.41210872	5.8073549	130	1.4084268	1.682807	-1.682807	0.12246554	0.15434766	32.291866	69.138802	20.299505	15.318564	19.760618	0	0	88.723511	61.274521	0	49.880962	0	5.6825762	0	0.92978686	0.56726837	0.015681656	0.070213124	0.43273163	0.054531466	336.92773	205.56157	5.6825762	25.443193	156.80936	19.760618	1.683	-1.6849999	1.683	-1.6849999	0.12240048	0.15430267	0.92978686	0.56726837	0.015681656	0.070213124	0.43273163	0.054531466	336.92773	205.56157	5.6825762	25.443193	156.80936	19.760618	0.12240048	0.15430267	20.727041	10.518627	6.2608695	14.409913	7.1971698	4.2351899	3.988869	53.608688	23.731312	10.464848	5	0	0	1	14	51.688183	0	0	9.4210396	243.36201	44.149429	0	5.5151238	0	37.430504	0	47.661102	6.8718963	49.989021	0	158.78867	0	104.37279	10.44207	0	97.833908	0	23.473642	24.331297	158.78867	2.7567475	97.929718	85.790001	0.75595665	362.37094	476.80643	4.677	4.1399946	-177.10905	-1219.1906	207.68176	-8.6184702	8.6184702	-1.44541	67.62748	13.044705	1.185743	43.118404	0.027293339	-4.1501784	-0.20949413	3.6318026	0.40444127	8.0147724	41.932659	3.3086634	-178.80261	-1220.6367	169.52831	-8.9551601	8.9551601	-1.57085	0.61709321	9054.4307	5.0120001	3.1454175	-158.37358	-1183.4441	200.93504	-8.8525496	8.8525496	-1.66277	661.55652	385.03265	276.52383	618.80524	42.75127	648.01001	465.94266	108.50883	182.06732	0.58201027	0.41798973	0.93537778	0.064622253	0.97952324	0.70431274	387.63223	1.0159193	0.011319168	5.3993502	2.1073616	0.57444537	354.79688
0	Sc1[nH0][nH0]c([nH0]1N=Cc1ccc(F)cc1)C(F)(F)F	211.5	10	0.5	1	5	3.1541259	8.1847162	744	26	11	25	51.367348	2.0546939	6	4	0.15384616	11	26	1	5	0.1923077	14	0	10.029104	5.3867512	5.3394179	2.3600423	1	290.24399	19	0	10	0	4	0	4	0	0	1	20	14.043606	6.3449349	8.876029	3.3299165	0	0.5023343	5.321928	98	1.8400055	1.5508436	-1.5508436	0.29284236	0.13250075	0	38.072845	16.801943	0	13.166624	11.190562	9.0455017	26.718348	24.509808	45.205067	45.146946	11.908636	0	0	0.81258214	0.63486439	0.049256809	0.18741788	0.36513561	0.13816108	196.45496	153.4888	11.908636	45.311325	88.277481	33.402691	1.55	-1.55	1.55	-1.55	0.29290321	0.13225806	0.81258214	0.63486439	0.049256809	0.18741788	0.36513561	0.13816108	196.45496	153.4888	11.908636	45.311325	88.277481	33.402691	0.29290321	0.13225806	15.39	6.1854935	3.9861591	11.730658	4.6377525	2.9504402	2.8633626	31.128757	16.951242	6.2952356	3	0	0	0	13	28.263119	0	0	0	182.82742	24.357187	0	2.9617	0	35.102585	17.214357	0	5.513495	63.463196	7.7595162	79.693756	0	59.840454	6.2433	0	111.60605	8.4525948	5.513495	9.1210184	70.572739	0	63.321468	81.870003	0.996665	241.76628	291.21518	3.5917599	5.6656165	-187.44055	-960.95123	-46.44743	-9.4315596	9.4315596	-1.46892	40.81424	6.398663	4.1658893	26.195807	0.12714377	-3.6715798	0.55379921	1.3765433	0.32264814	6.1622829	22.029917	5.6970873	-188.0627	-963.04449	-91.49015	-9.9557505	9.9557505	-1.57919	0.67867273	3633.8352	3.5383518	5.752018	-167.87148	-919.14642	-71.14415	-9.7377501	9.7377501	-1.76106	454.22382	149.79431	304.4295	396.00458	58.219246	232.1812	471.86572	154.63518	239.68451	0.32978085	0.67021912	0.87182695	0.12817304	0.51116031	1.0388397	252.00787	1.3489918	0.05583505	3.0215075	1.7082344	0.71396536	215.15625
0	OC1CCC2C3CCC4CC5(OCCO5)CCC4(C)C3CCC21C	212	11	0.45454547	0.83333331	6	3.1628296	8.8797045	1190	50	0	58	69.795609	1.2033726	34	3	0.048387095	0	62	0	3	0.048387095	62	0	15.428637	14.164926	10.428868	9.18507	0	334.5	24	0	21	0	0	0	0	3	0	0	28	16.57914	14.164926	11.469527	9.18507	0	0.46012789	5.8073549	148	1.4078736	1.6634476	-1.6634476	0.12612362	0.23519748	136.83344	56.134445	0	1.1085443	10.324173	0	0	60.909191	37.495354	0	0	0	0	12.775052	0.92680395	0.35230222	0.040481161	0.073196054	0.64769781	0.032714892	292.48096	111.1796	12.775052	23.099226	204.4006	10.324173	1.666	-1.661	1.666	-1.661	0.12605043	0.23540036	0.92680395	0.35230222	0.040481161	0.073196054	0.64769781	0.032714892	292.48096	111.1796	12.775052	23.099226	204.4006	10.324173	0.12605043	0.23540036	16.193878	5.2608695	2.1348457	16.193878	5.2608695	2.1348457	3.5497448	62.036961	41.001038	9.3117943	3	0	0	1	21	5.0075121	0	0	0	263.61151	0	13.566921	4.1331	25.385227	0	28.468426	41.852516	17.643185	0	0	0	169.81564	66.652031	9.2368803	21.999775	25.385227	17.643185	6.4686494	0	169.81564	41.852516	66.652031	38.689999	0.68647289	315.5802	487.27341	5.092	1.2206436	-178.6989	-1571.0443	-180.17628	-10.0357	10.0357	2.3898001	106.91315	23.094614	-1.8800465	43.346207	0	-4.1719232	0.31545135	9.7409115	0.018883003	30.415964	45.226254	0.8342973	-179.28566	-1544.9402	-122.71904	-10.60763	10.60763	2.5884099	0.25040701	4743.604	3.7657905	1.7993612	-168.92955	-1548.9427	-163.43651	-10.32456	10.32456	2.43326	551.05505	458.51273	92.54232	498.83749	52.217533	763.8822	153.7128	365.9704	610.16937	0.83206338	0.16793662	0.90524077	0.094759203	1.3862176	0.27894273	363.38763	0.96341294	0.14686246	3.4294474	1.5246071	1.3142548	347.20312
0	O=C1N(CCc2ccccc2)C(C)=CC=2OC(N)=C(C(=O)OC)C(c3ccc(OC)cc3)C1=2	212	15	0.46666667	0.875	8	3.5657442	9.8278532	3032	59	12	59	89.043434	1.5092107	26	11	0.17741935	12	62	5	11	0.17741935	45	0	18.830872	15.765066	10.622338	7.5289798	0	446.50299	33	0	26	0	0	0	2	5	0	0	36	23.534805	17.836134	15.939091	10.084918	0	0.3512581	6.1699252	174	1.5407774	2.6810668	-2.6810668	0.10963798	0.12976632	104.01028	89.580292	30.187557	0	0	27.65803	0	68.630783	85.784325	0	0	0	36.288715	5.0075121	0.8457908	0.43768856	0.092354827	0.1542092	0.56231147	0.061854377	378.19324	195.71133	41.29623	68.954262	251.43616	27.65803	2.681	-2.6819999	2.681	-2.6819999	0.10966057	0.12975392	0.8457908	0.43768856	0.092354827	0.1542092	0.56231147	0.061854377	378.19324	195.71133	41.29623	68.954262	251.43616	27.65803	0.10966057	0.12975392	26.074074	11.823145	5.7131519	19.249348	8.6398106	4.1439304	5.0397186	69.306618	37.407383	12.518251	2	0	0	1	20	27.133842	0	0	17.742489	305.96097	71.73542	0	3.3950701	43.897076	16.128561	69.724205	18.439579	6.37115	108.82207	4.4107962	176.43184	0	38.569443	12.26914	69.724205	14.124202	0	35.2113	32.897186	195.30025	31.443827	104.09375	91.089996	0.73526138	447.14749	607.27112	3.628	4.4085765	-247.22708	-2097.4426	-97.995888	-8.5503702	8.5503702	-0.45043999	91.373924	18.369638	-6.3937373	69.300705	0.042117625	-5.9246435	1.3961899	6.8397794	1.3107932	-4.5745049	75.694443	3.8647444	-247.84532	-2077.4009	-98.782707	-8.6398497	8.6398497	-0.67839003	0.3774505	9558.5859	4.626842	3.648798	-228.65114	-2064.4922	-112.6568	-8.7421198	8.7421198	-0.60569	741.72321	517.43164	224.2916	670.75024	70.973	1387.2343	601.55005	293.14005	785.68414	0.69760746	0.30239257	0.90431339	0.095686629	1.8702855	0.81101686	473.54413	1.0355943	0.1459173	4.1279678	2.495075	1.5768474	431.15625
0	Brc1ccc(NN=C2C(=O)NN=C2C(F)(F)F)cc1	212	10	0.5	1	5	3.1541259	8.1847162	744	26	6	25	54.612461	2.1844985	6	3	0.11538462	6	26	3	4	0.15384616	17	0	10.709931	5.309401	5.7188458	2.5713673	0	335.08301	19	1	10	0	3	0	4	1	0	0	20	14.043606	6.2151785	8.876029	3.588335	0	0.5023343	5.321928	98	1.8402891	1.7568563	-1.7568563	0.24939182	0.15026663	8.9517593	17.061544	0	30.637129	0	12.949531	9.0455017	49.019615	43.624847	0	58.44334	3.8753545	13.566921	0	0.8404482	0.68182343	0.070566349	0.15955181	0.31817657	0.088985473	207.73824	168.53008	17.442276	39.437309	78.645462	21.995033	1.756	-1.7539999	1.756	-1.7539999	0.24943052	0.15051311	0.8404482	0.68182343	0.070566349	0.15955181	0.31817657	0.088985473	207.73824	168.53008	17.442276	39.437309	78.645462	21.995033	0.24943052	0.15051311	15.39	6.1854935	3.9861591	12.832195	5.1018353	3.2600696	3.4456708	31.523758	13.736242	6.4063201	3	0	0	2	10	32.409	0	0	18.842079	153.88245	33.048183	0	2.3383999	17.888229	36.420025	23.862217	0	0	33.326015	0	73.627838	0	93.591179	6.75564	23.862217	78.206352	25.647745	0	23.700081	70.572739	10.772279	45.954094	65.849998	1.1090409	247.17555	302.13763	2.77876	2.7712245	-187.21626	-956.42358	-55.516682	-9.1513004	9.1513004	-1.53704	56.969761	24.677832	2.6660712	23.636366	0.000308494	-5.2882004	-0.51773602	2.3208241	0.57015622	6.8521657	20.970295	3.2624314	-186.3936	-952.50006	-82.545479	-9.2462597	9.2462597	-1.63835	0.38950339	5730.2358	4.1353288	3.2557814	-168.78297	-920.24255	-72.632347	-9.1652002	9.1652002	-1.72526	467.76727	153.33417	314.43311	409.82974	57.937519	269.25479	551.51569	161.09894	282.26086	0.32780012	0.67219985	0.8761403	0.12385971	0.57561702	1.1790385	259.12289	1.4736007	0.009452332	3.1774681	1.6650641	0.3089233	227.39062
0	BrC(c1ccccc1)C(Br)c1cc(C=Cc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	212	14	0.5	1	7	3.5230989	9.5506401	2460	48	18	46	79.976357	1.7386163	16	7	0.14583333	18	48	3	8	0.16666667	27	0	18.692947	12.237604	10.742732	7.2974348	1	532.18799	30	2	22	0	0	0	2	4	0	0	32	21.672998	14.518297	14.379918	10.249149	0	0.37005648	6	152	1.6901008	1.9853057	-1.9853057	0.14337729	0.13011579	10.739311	82.234917	0	0	0	13.399102	0	28.926888	222.05363	0	0	0	67.862099	0	0.80889428	0.74983692	0.15959443	0.19110571	0.25016308	0.031511288	343.95474	318.84262	67.862099	81.2612	106.37333	13.399102	1.985	-1.983	1.985	-1.983	0.14357683	0.1301059	0.80889428	0.74983692	0.15959443	0.19110571	0.25016308	0.031511288	343.95474	318.84262	67.862099	81.2612	106.37333	13.399102	0.14357683	0.1301059	24.638672	11.743802	6.5152354	20.550039	9.7304325	5.3730264	6.6653585	60.896687	22.583311	12.131731	0	0	0	0	24	0	0	0	0	329.96326	81.2612	0	7.4366002	0	14.171232	0	101.87002	12.7423	0	0	211.71822	43.847019	97.421684	12.51208	14.171232	0	101.87002	21.302952	5.513495	211.71822	35.286369	91.908188	91.639999	0.95646411	425.21594	556.41187	8.1719999	5.9073873	-235.49463	-1773.7499	117.87472	-9.6895504	9.6895504	-1.79737	96.570412	12.461962	-7.3165727	53.707787	0.052124664	-6.3462267	2.2639275	6.8275094	1.688713	21.257101	61.024361	6.2621841	-235.34608	-1760.2477	135.76199	-9.6266298	9.6266298	-2.0160401	1.0529332	9454.1621	4.2148194	5.7020473	-219.06503	-1749.2419	86.778229	-9.8435001	9.8435001	-1.9672101	678.09296	256.0603	422.03262	533.27856	144.81438	508.27969	836.89069	165.97234	328.61102	0.37761828	0.62238169	0.78643876	0.21356127	0.74957234	1.234183	442.27512	1.2846055	0.09223856	3.3920901	2.4599359	1.0302049	414.28125
0	O(C)C=1C=CC=2C(=NC(c3ccccc3)C=2c2ccccc2)C=1	212	10	0.40000001	0.66666669	6	3.0948334	8.786252	1107	37	12	39	49.892021	1.2792826	16	4	0.095238097	12	42	4	4	0.095238097	26	0	12.861015	12.005553	7.6189871	6.559401	0	298.36499	23	0	21	0	0	0	1	1	0	0	26	15.648053	14.23384	11.364505	9.4326534	0	0.46357921	5.7004399	124	1.5296136	1.3188049	-1.3188049	0.11103895	0.26375765	29.414736	83.404243	6.6995511	0	0	0	0	41.181789	122.54904	0	0	0	5.6825762	2.503756	0.97191036	0.58989739	0.028089669	0.028089669	0.41010261	0	283.24936	171.91716	8.1863317	8.1863317	119.51853	0	1.319	-1.319	1.319	-1.319	0.11068992	0.26383623	0.97191036	0.58989739	0.028089669	0.028089669	0.41010261	0	283.24936	171.91716	8.1863317	8.1863317	119.51853	0	0.11068992	0.26383623	16.467455	7.4861112	3.3833141	11.066436	4.9311433	2.1948736	2.3726165	49.530689	20.727312	9.2521057	1	0	0	0	19	5.6825762	0	0	0	256.70258	17.661827	0	4.5751901	0	2.7567475	10.999887	3.9819686	6.37115	60.5984	0	232.54697	0	0	9.3816004	10.999887	16.78553	3.9819686	14.800153	3.185575	229.36139	2.7567475	35.383869	21.59	0.68531114	291.4357	435.37158	5.0760002	3.6155999	-148.84354	-1062.8983	110.91019	-8.8560896	8.2218599	-5.2831602	158.17476	52.51762	0.23627131	48.42239	0.095033318	-4.7654352	-1.030766	41.521801	60.430244	16.648678	48.186115	3.3323166	-149.04555	-1054.3787	83.418503	-8.7930698	8.1970301	-5.21736	0.53124911	4018.6467	3.6699994	3.416527	-138.20683	-1043.6669	93.947403	-8.9687996	8.3886995	-5.4221401	559.03485	344.84897	214.18588	534.54761	24.487263	454.8558	282.51117	130.66309	172.3446	0.61686486	0.38313511	0.95619726	0.043802749	0.81364477	0.50535524	330.04709	0.98775911	0.075229831	3.3594079	2.2851837	0.92142034	302.0625
0	s1c(N=Nc2ccc(F)cc2)c([nH0]c1C(=NNc1cccc(c1)C(F)(F)F)C#N)C	212	17	0.47058824	0.8888889	9	3.8713145	9.4923353	2899	43	17	42	79.237381	1.8866044	12	8	0.18181819	17	44	2	10	0.22727273	24	1	16.091473	10.618802	9.1386557	5.1427345	0	432.405	30	0	19	0	4	0	6	0	0	1	32	21.725405	12.482763	14.25737	7.2069268	0	0.37005648	6	154	1.4176806	2.1420331	-2.1420331	0.19489428	0.12125737	19.495708	67.081955	29.320351	15.318564	19.760618	0	9.0455017	92.2771	24.509808	0	85.606873	11.908636	5.6825762	0	0.87790424	0.57889616	0.046291724	0.12209577	0.42110384	0.075804047	333.61035	219.98499	17.591211	46.397331	160.02271	28.80612	2.1400001	-2.142	2.1400001	-2.142	0.19485982	0.12138189	0.87790424	0.57889616	0.046291724	0.12209577	0.42110384	0.075804047	333.61035	219.98499	17.591211	46.397331	160.02271	28.80612	0.19485982	0.12138189	24.638672	11.227654	7.2592592	17.570925	7.9061728	5.0660143	4.6306252	53.169518	24.170485	10.60183	5	0	0	1	18	51.688183	0	0	9.4210396	263.84595	44.149429	0	6.9474039	0	37.430504	0	47.661102	6.8718963	49.989021	7.7595162	150.26649	0	130.88722	10.54077	0	157.67436	7.7595162	23.473642	33.452316	141.14548	2.7567475	64.603706	85.790001	0.88358545	380.00769	489.37543	5.4667602	3.548512	-258.90121	-1621.0616	14.87777	-8.9160299	8.9160299	-1.78171	67.630508	13.220675	0.77910572	42.754932	0.018571807	-6.9809432	-0.1716809	3.7021213	0.52211028	8.1058903	41.975826	3.7174342	-259.52167	-1621.9326	-16.82266	-9.3538303	9.3538303	-1.87423	0.54329151	14668.868	5.8244233	3.16729	-232.10609	-1566.671	9.4986496	-9.2300301	9.2300301	-1.91355	680.25928	318.57394	361.6853	598.75446	81.504822	681.74829	774.72992	43.111332	92.981621	0.46831256	0.53168744	0.88018566	0.11981435	1.0021889	1.1388744	403.72964	1.1987836	0.005309404	5.4301028	2.1396778	0.395668	360.70312
0	S=C(N)NN=C(C)C(=O)Nc1ccccc1	212	10	0.5	1	5	3.1279955	7.6687212	505	18	6	28	50.367107	1.7988253	12	7	0.25	6	28	3	8	0.2857143	19	0	9.5443087	5.8867512	4.963069	2.6606836	0	236.299	16	0	10	0	0	0	4	1	0	1	16	11.966255	6.8449349	7.5922241	3.7271802	0	0.54356444	5	72	2.2011158	1.5404009	-1.5404009	0.17622799	0.20847341	32.662334	21.326929	55.32209	17.238026	0	12.949531	0	43.257484	36.764713	0	13.296394	0	13.566921	6.7880106	0.86845148	0.44899645	0.080399476	0.13154854	0.55100358	0.051149055	219.86797	113.67352	20.354931	33.304462	139.4989	12.949531	1.54	-1.541	1.54	-1.541	0.17597403	0.2083063	0.86845148	0.44899645	0.080399476	0.13154854	0.55100358	0.051149055	219.86797	113.67352	20.354931	33.304462	139.4989	12.949531	0.17597403	0.2083063	14.0625	7.3499999	5.7777777	11.103659	5.7043495	4.4263234	3.9586971	33.703514	15.876484	6.5104361	3	0	0	3	6	54.372471	0	0	32.846104	108.45092	39.515259	0	0.60619998	50.785416	26.310802	23.862217	0	0	16.663008	0	88.215919	0	81.274788	6.8102798	23.862217	16.663008	17.888229	0	53.664684	88.215919	8.3000526	78.518044	111.6	0.79240614	253.17242	298.20441	0.68699998	5.8054295	-120.82178	-679.37744	56.101501	-8.6708298	8.6708298	-0.71076	45.276402	9.5270033	-0.82051831	27.801414	0.00284071	-1.1754544	0.77098042	1.6611232	2.3632269	5.5130415	28.621933	4.2488594	-122.55861	-682.07367	47.625301	-8.9616203	8.9616203	-0.71553999	0.42566973	2844.0183	3.4692473	5.8629241	-108.24406	-657.742	58.468861	-8.6352301	8.6352301	-1.28184	461.00443	310.98019	150.02423	414.17926	46.825169	478.90952	231.18733	160.95598	247.72218	0.67457098	0.32542902	0.89842796	0.10157206	1.0388393	0.50148612	259.54871	1.0315214	0.005139748	3.4453762	1.7611468	0.24700603	229.07812
0	O=C(N(c1ccccc1)C(=O)C1(C)CCC(C)C1(C)C)C1(C)CCC(C)C1(C)C	212	10	0.5	1	5	3.0760124	9.4915514	1898	61	6	68	83.605354	1.2294905	39	13	0.18571429	6	70	2	13	0.18571429	62	0	19.633589	18.369879	11.245406	10.166338	0	397.603	29	0	26	0	0	0	1	2	0	0	31	21.828062	19.250711	13.304201	11.149501	0	0.3796615	5.9541965	164	1.9970173	1.7961735	-1.7961735	0.13403888	0.15122287	145.02312	28.026482	0	0	25.899061	0	0	59.31506	186.74614	0	0	0	27.133842	0	0.88767636	0.57862687	0.057469457	0.11232365	0.42137313	0.054854192	419.11081	273.19504	27.133842	53.032902	198.94867	25.899061	1.804	-1.798	1.804	-1.798	0.13359202	0.1512792	0.88767636	0.57862687	0.057469457	0.11232365	0.42137313	0.054854192	419.11081	273.19504	27.133842	53.032902	198.94867	25.899061	0.13359202	0.1512792	23.658689	7.8477507	3.4565377	20.366499	6.7177825	2.9465969	4.7178521	74.468925	46.531075	11.898996	2	0	0	0	23	27.133842	0	0	0	381.96112	32.598614	0	6.4710002	3.1243138	10.517568	47.724434	0	8.8215923	0	0	88.215919	75.473625	269.36487	11.9507	47.724434	0	11.945906	0	2.7567475	163.68954	10.517568	266.60812	37.380001	0.65189165	472.14371	609.92188	6.783	3.4514208	-204.41963	-2058.6479	-67.196808	-9.1291399	9.1291399	0.1983	168.01773	27.276897	-1.0278438	66.409363	0.89031672	0.64356005	1.0739077	20.628857	8.0107565	51.738384	67.43721	3.21861	-204.9696	-2011.8679	-4.8589902	-9.2063398	9.2063398	0.063220002	0.7324428	5308.8569	3.6540601	3.4019451	-192.22858	-2024.4359	-90.469002	-9.0950499	9.0950499	0.078699999	622.51959	430.55716	191.96243	607.66534	14.854262	776.7251	345.14847	238.59471	431.57663	0.69163632	0.30836371	0.97613847	0.023861518	1.2477119	0.55443794	447.66693	0.91147614	0.23168181	3.095479	2.288183	1.4899573	436.21875
0	FC(F)(F)c1[nH0][nH0]2c([nH0]1)NC(c1ccc(OC)cc1)C(C#N)=C2N	212	12	0.5	1	6	3.295537	8.8821659	1301	41	11	35	67.903526	1.9401008	11	6	0.16216215	11	37	1	6	0.16216215	24	1	12.295097	7.8867512	6.6970277	3.1487174	0	336.27698	24	0	14	0	3	0	6	1	0	0	26	17.482763	9.0769854	11.345885	4.3299165	0	0.43739632	5.7004399	130	1.7094837	2.2762434	-2.2762434	0.19948235	0.15284488	24.997658	68.235611	37.0476	0	15.681574	11.190562	9.0455017	26.718348	24.509808	9.4210396	59.150974	0.13689101	6.6511192	2.503756	0.8468985	0.43716934	0.031466532	0.15310149	0.56283063	0.12163495	250.08104	129.09193	9.2917662	45.209404	166.19852	35.917641	2.2750001	-2.2739999	2.2750001	-2.2739999	0.19956043	0.1530343	0.8468985	0.43716934	0.031466532	0.15310149	0.56283063	0.12163495	250.08104	129.09193	9.2917662	45.209404	166.19852	35.917641	0.19956043	0.1530343	18.781065	7.3188691	3.7588758	13.43061	5.1510506	2.615248	2.8825729	41.047722	21.510277	7.8181443	3	0	0	2	13	32.846104	0	0	23.425066	175.07996	49.024975	0	2.530184	43.897076	53.235859	0	47.661102	5.513495	38.569443	7.7595162	72.900658	3.9819686	52.022861	7.76261	0	122.16469	7.7595162	34.526215	55.134953	70.572739	0	35.383869	101.78	0.88809061	295.29044	378.65167	0.98875999	3.9441364	-214.99738	-1321.0466	-16.86673	-9.1844597	9.1844597	-0.99536002	55.051456	17.364477	0.97141367	34.253326	0.006803502	-7.8192396	-0.78880364	5.268744	0.96147448	-1.053089	33.281914	4.837203	-214.52652	-1318.7047	-64.064369	-9.3655996	9.3655996	-1.22611	0.62312973	5555.1807	4.0644379	4.6609359	-191.41231	-1276.3986	-56.346439	-9.4326601	9.4326601	-1.50392	539.25647	282.59891	256.65753	494.73178	44.524673	642.91254	583.63922	25.941381	59.273304	0.52405292	0.47594708	0.9174332	0.082566783	1.1922203	1.0823036	313.03848	1.2281988	0.082359843	3.688143	1.6402271	1.0584382	273.79688
0	Clc1ccc(NN=C(C#N)c2scc([nH0]2)c2ccc(C)cc2)c(Cl)c1	212	15	0.46666667	0.875	8	3.6133261	8.9667997	1691	36	17	37	64.671577	1.7478803	12	6	0.15384616	17	39	1	7	0.17948718	20	1	15.452974	10.118802	8.9194832	5.0980763	0	387.29401	25	0	18	2	0	0	4	0	0	1	27	17.81119	11.982763	12.062881	7.159833	0	0.42433795	5.7548876	128	1.4415859	1.4758002	-1.4758002	0.12280325	0.17397532	17.315905	60.717548	20.299505	35.079182	0	0	0	57.720928	124.62302	0	31.038883	0	5.6825762	0	0.9838782	0.62150174	0.01612181	0.01612181	0.37849829	0	346.79498	219.0654	5.6825762	5.6825762	133.41214	0	1.475	-1.474	1.475	-1.474	0.12271187	0.17435549	0.9838782	0.62150174	0.01612181	0.01612181	0.37849829	0	346.79498	219.0654	5.6825762	5.6825762	133.41214	0	0.12271187	0.17435549	19.753086	9.2739229	5.2584882	16.024714	7.4537854	4.1970215	4.777791	51.341515	18.878485	10.442924	3	0	0	1	17	32.846104	0	0	9.4210396	270.53305	28.774267	0	5.8177042	0	37.430504	0	47.661102	4.115149	16.663008	0	152.26184	0	145.65775	10.52017	0	64.507896	0	20.716896	33.588512	139.3183	2.7567475	142.90099	61.07	0.84140265	352.47754	460.29565	5.3039999	6.02666	-183.68135	-1188.2089	158.9109	-8.8387699	8.8387699	-1.25683	72.394783	16.74015	2.8065701	45.840843	0.037249114	-4.9183769	0.37917319	4.2386403	0.73491824	5.1587319	43.034271	6.1014037	-183.59845	-1184.2426	138.36337	-9.1048298	9.1048298	-1.46944	1.1550395	9612.0479	4.9818149	5.858335	-164.00681	-1156.3998	154.82129	-8.8604698	8.8604698	-1.6062599	625.77069	286.22711	339.54358	622.18317	3.5875399	422.185	500.48721	53.316441	78.302208	0.45739937	0.54260063	0.99426699	0.005732995	0.67466408	0.7997933	373.93356	1.1432506	0.013085606	5.0737281	1.5556051	0.58039558	338.76562
0	Fc1ccc(N2C(=O)C3N(N=C(C(=O)c4ccccc4)C3C2=O)c2ccccc2)cc1	212	13	0.46153846	0.85714287	7	3.4027083	9.6570959	2467	55	18	47	77.5168	1.6492937	16	4	0.078431375	18	51	4	4	0.078431375	29	0	16.181955	13.237604	9.7196808	7.342093	0	413.40799	31	0	24	0	1	0	3	3	0	0	35	21.534805	15.672997	15.058551	10.265986	0	0.37643659	6.129283	172	1.3983507	2.2994785	-2.2994785	0.11087511	0.124073	13.173477	70.680344	18.866358	0	21.408051	12.949531	0	73.529427	98.03923	0	9.4210396	11.908636	40.700764	0	0.7653833	0.63019609	0.14192793	0.2346167	0.36980394	0.092688769	283.70987	233.59909	52.609398	86.96698	137.07776	34.357582	2.302	-2.2969999	2.302	-2.2969999	0.11077324	0.12407488	0.7653833	0.63019609	0.14192793	0.2346167	0.36980394	0.092688769	283.70987	233.59909	52.609398	86.96698	137.07776	34.357582	0.11077324	0.12407488	22.775511	9.7001152	4.2951059	15.591205	6.5492353	2.8706574	3.2938862	59.171688	25.528313	11.33461	4	0	0	0	19	50.121803	0	0	0	253.36504	54.456234	0	3.7140999	6.1261058	18.961926	51.706402	0	31.458588	16.663008	0	256.12561	0	20.473608	11.39465	71.586647	31.623121	10.536901	7.1675434	14.634513	247.00458	18.961926	0	70.050003	0.78189611	370.67685	528.72498	3.2809999	3.827008	-232.17294	-1760.7223	68.061539	-8.7889004	8.7889004	-0.74567002	130.28827	57.397743	-5.2211003	53.920662	0.76816201	-4.0446901	-0.93635321	6.5779519	0.72668028	12.560104	59.141766	3.5315466	-232.30733	-1748.0758	14.32515	-8.8976498	8.8976498	-0.65043998	0.6604659	8046.0972	4.4116721	2.9733019	-212.20052	-1718.9744	20.05621	-8.7860603	8.7860603	-0.76846999	654.33197	319.88922	334.44275	538.80005	115.53189	736.38495	768.21497	14.553529	31.830009	0.48887908	0.51112092	0.82343537	0.17656463	1.1253997	1.1740447	400.04459	1.1135569	0.059374269	3.595614	2.9550078	0.87613732	371.25
0	O=[N+]([O-])c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1	212	13	0.46153846	0.85714287	7	3.4913173	8.2843342	980	27	12	28	51.586388	1.842371	8	4	0.13793103	12	29	3	5	0.1724138	14	0	10.040649	6.6188021	5.4674582	3.6427345	0	272.22	20	0	12	0	0	0	4	4	0	0	21	14.53517	7.9662552	9.5585508	5.2659864	0	0.48464775	5.3923173	98	1.6103224	1.4444994	-1.4444994	0.18778534	0.17883675	49.019615	55.578259	0	0	0	13.399102	0	49.019615	0	18.842079	0	0	67.862099	0	0.67972195	0.53493369	0.26746765	0.32027808	0.46506628	0.052810427	172.45956	135.72379	67.862099	81.2612	117.99698	13.399102	1.448	-1.442	1.448	-1.442	0.1871547	0.17891817	0.67972195	0.53493369	0.26746765	0.32027808	0.46506628	0.052810427	172.45956	135.72379	67.862099	81.2612	117.99698	13.399102	0.1871547	0.17891817	16.371881	7.8520408	5.0578513	10.650153	4.97996	3.1485176	2.6518669	34.062344	12.577656	6.8357582	2	0	0	0	10	18.842079	0	0	0	134.52402	94.660301	0	3.9184	0	14.171232	0	101.87002	0	33.326015	0	141.14548	0	11.02699	7.03688	14.171232	33.326015	101.87002	0	11.02699	141.14548	0	0	116.36	0.86243451	253.72076	315.64136	3.7820001	0.3429592	-162.48982	-882.79059	110.84502	-10.23536	10.23536	-1.90757	55.33371	6.9291339	-5.5326066	38.259933	0.017535374	-13.832165	1.3504351	3.8926361	0.45382753	4.8840375	43.792542	0.42571822	-162.82993	-880.57922	114.61612	-10.28053	10.28053	-1.81484	0.078031771	5572.832	4.5245767	0.46444052	-145.73833	-856.56854	75.772774	-10.2525	10.2525	-1.89354	483.07184	250.10712	232.96471	308.91431	174.15755	362.15512	335.93512	17.14241	26.219997	0.51774311	0.48225686	0.63947898	0.36052099	0.74969202	0.69541442	267.55695	1.1993722	0.045525622	4.0267596	1.1200233	0.85917902	226.96875
0	O=C(Nc1ccc(N=Nc2ccc(N)cc2)cc1)C	212	13	0.46153846	0.85714287	7	3.4599915	8.1352139	856	23	12	33	51.85907	1.5714869	14	6	0.17647059	12	34	2	7	0.20588236	20	0	10.498828	8.1188021	5.7827473	4.1427345	0	254.293	19	0	14	0	0	0	4	1	0	0	20	13.664926	9.5436058	9.1310301	5.8433366	0	0.5023343	5.321928	92	1.5879068	1.4883941	-1.4883941	0.1492445	0.21927242	44.94294	47.52219	17.238026	8.6190128	12.949531	0	0	98.03923	0	18.842079	0	0	13.566921	6.7880106	0.8759647	0.51110685	0.075807557	0.1240353	0.48889318	0.048227739	235.20348	137.23624	20.354931	33.304462	131.2717	12.949531	1.487	-1.487	1.487	-1.487	0.14929388	0.21923335	0.8759647	0.51110685	0.075807557	0.1240353	0.48889318	0.048227739	235.20348	137.23624	20.354931	33.304462	131.2717	12.949531	0.14929388	0.21923335	15.39	7.6952662	5.4791913	10.48488	5.1195741	3.5778265	2.8251641	39.177101	17.582897	7.388454	3	0	0	2	9	32.409	0	0	23.425066	155.8764	39.747734	0	3.6426001	32.897186	23.269535	23.862217	0	0	33.326015	0	141.14548	0	44.353004	7.57761	23.862217	33.326015	0	0	29.037741	174.04266	5.2587838	33.326015	79.839996	0.72898221	268.50793	348.83295	2.5309999	5.1871724	-135.78911	-803.98383	66.471382	-8.29667	8.29667	-0.3721	66.839409	17.603443	-5.3637333	31.651371	0.046381515	-3.0145898	0.020474752	3.2199266	0.60520357	14.297812	37.015102	2.7770436	-136.04047	-802.13214	51.04224	-8.66436	8.66436	-0.61747003	0.47626272	4918.1938	4.3978014	4.1955767	-122.09487	-783.0968	46.582909	-8.5949802	8.5949802	-0.57915998	511.85931	321.55139	190.30792	446.88959	64.969734	478.14694	282.98788	131.24348	195.15906	0.62820268	0.37179729	0.87307113	0.1269289	0.9341374	0.55286258	288.08664	1.0096626	0.044080324	4.482667	1.1758077	0.94115001	251.85938
0	Nc1ccc2cc(N)ccc2c1	212.5	7	0.42857143	0.75	4	2.4399483	6.859551	186	16	10	22	29.668934	1.3485879	10	2	0.086956523	11	23	0	2	0.086956523	12	0	6.6188021	5.4641018	3.8034179	3.2260678	0	158.20399	12	0	10	0	0	0	2	0	0	0	13	8.552042	6.5520415	5.7540202	4.5993195	0	0.68129086	4.7004399	62	1.9685656	0.90197462	-0.90197462	0.13738853	0.33508667	13.399102	25.592316	34.476051	0	0	0	0	53.436695	24.509808	0	0	0	0	13.302238	0.91924149	0.55397546	0.080758527	0.080758527	0.44602454	0	151.41397	91.248741	13.302238	13.302238	73.467468	0	0.89999998	-0.90200001	0.89999998	-0.90200001	0.13777778	0.33481154	0.91924149	0.55397546	0.080758527	0.080758527	0.44602454	0	151.41397	91.248741	13.302238	13.302238	73.467468	0	0.13777778	0.33481154	8.5917158	3.3950617	1.8595041	5.9571776	2.2660277	1.2041591	1.1249275	26.46793	9.6120701	4.8930326	0	0	0	2	8	0	0	0	35.484978	99.268044	13.399102	0	2.0042	65.794373	0	0	0	0	0	0	111.00504	0	5.513495	5.2772799	0	0	0	0	10.659424	171.65349	0	0	52.040001	0.68715668	164.71622	230.22987	1.858	0.056920998	-79.433441	-414.56006	38.08754	-7.80443	7.80443	-0.1165	53.252171	8.3476629	-1.1991013	27.172224	0.0000541	-0.31249401	-0.3351008	2.9872112	0.037502427	15.080117	28.371326	0.12529166	-79.528351	-413.30078	39.81422	-8.1317997	8.1317997	-0.33677	0.000124013	1051.3146	2.5778499	2.366581	-72.121521	-402.80533	36.69363	-8.0031404	8.0031404	-0.32885	357.47739	224.53844	132.93895	334.38034	23.097036	202.08459	119.91093	91.599487	82.17366	0.62811929	0.37188071	0.9353888	0.064611182	0.56530738	0.3354364	191.75519	0.93516725	0.0000000248	2.6987989	1.4810932	0.000425143	169.17188
0	N#CC1=C2C=CCC=C2N=C1C	212.5	6	0.5	1	3	2.2977209	6.8838658	179	17	0	19	25.839857	1.3599925	7	2	0.1	0	20	4	2	0.1	15	1	6.7038283	5.809401	3.7481706	3.0773504	0	155.17999	12	0	10	0	0	0	2	0	0	0	13	8.552042	6.8449349	5.8256984	4.3020949	0	0.68129086	4.7004399	62	2.0871508	0.6431976	-0.6431976	0.15796795	0.38998583	31.524988	28.403799	20.299505	0	0	0	0	18.747677	36.764713	0	17.742489	0	5.6825762	0	0.96429777	0.49594498	0.035702255	0.035702255	0.50405502	0	153.48317	78.937454	5.6825762	5.6825762	80.228294	0	0.64300001	-0.64399999	0.64300001	-0.64399999	0.15863141	0.38975155	0.96429777	0.49594498	0.035702255	0.035702255	0.50405502	0	153.48317	78.937454	5.6825762	5.6825762	80.228294	0	0.15863141	0.38975155	8.5917158	3.3950617	1.4400001	5.287755	1.9842972	0.80768013	0.87437314	24.46755	9.6324492	4.6599631	2	0	0	0	8	23.425066	0	0	0	117.35902	13.399102	0	1.939074	0	2.7567475	0	47.661102	0	25.913427	18.868406	52.929554	0	33.326015	4.7270999	0	47.844887	0	25.729645	18.868406	52.929554	2.7567475	33.326015	36.150002	0.70474678	159.16576	220.19255	0.82099998	2.2832952	-77.507637	-384.43463	117.4844	-9.4627304	8.90343	-5.8459301	81.014938	22.219229	-0.39099729	9.5422649	2.3231008	-4.4391818	-7.03545	27.518427	51.564392	26.447371	9.9332619	2.6945264	-77.584045	-383.797	93.772949	-9.40306	8.8980904	-5.8281898	0.30681044	909.8736	2.4214342	2.5685554	-69.995277	-372.43909	106.67143	-9.6342897	8.9870501	-5.9770699	347.76874	201.48582	146.28291	330.97406	16.794682	129.55539	94.206192	55.202919	35.349194	0.57936728	0.42063272	0.9517073	0.048292674	0.37253317	0.27088746	179.17322	0.96040225	0.020152785	2.4247477	1.4666588	0.34421843	161.57812
0	s1c2ccccc2[nH0]c1C(=NNc1ccccc1OC)C(=O)N	212.5	11	0.45454547	0.83333331	6	3.3125007	8.7569218	1239	34	15	37	65.446808	1.7688326	14	7	0.17948718	16	39	2	8	0.20512821	21	0	13.131821	9.1188021	7.6290445	4.1547008	0	326.38	23	0	16	0	0	0	4	2	0	1	25	16.233841	10.698306	11.185872	5.9663267	0	0.45137304	5.643856	118	1.5494131	2.0607715	-2.0607715	0.13113892	0.17689382	33.673271	68.776871	0	52.317207	0	12.949531	0	40.949314	61.274521	0	13.296394	0	19.249496	9.1548758	0.86730295	0.46182749	0.09114439	0.13269705	0.53817254	0.041552655	270.28757	143.92461	28.404373	41.353905	167.71687	12.949531	2.0599999	-2.0610001	2.0599999	-2.0610001	0.13106796	0.1770985	0.86730295	0.46182749	0.09114439	0.13269705	0.53817254	0.041552655	270.28757	143.92461	28.404373	41.353905	167.71687	12.949531	0.13106796	0.1770985	17.811199	8.3927336	4.3456788	13.222939	6.1396112	3.1436229	3.5297263	46.399101	21.778898	9.0885496	3	0	0	2	11	28.670536	0	0	27.163528	186.07161	52.686073	0	2.6064	43.897076	42.689289	23.862217	0	0.92957383	52.046875	0	144.0354	0	39.277863	9.1968098	23.862217	44.448425	0	6.1730018	56.432091	141.14548	8.0155315	66.661552	89.599998	0.79423213	311.64148	410.93777	2.75	2.8024194	-169.19685	-1124.6782	51.477718	-8.3039198	8.3039198	-0.92738003	71.190514	18.483223	2.075124	41.927235	0.07838387	-5.5757813	-0.13113831	3.6331561	0.9100188	7.1996555	39.852112	2.7068543	-170.991	-1124.5969	39.392792	-8.5834303	8.5834303	-1.07647	0.8076632	5503.6567	4.1064253	2.6720803	-153.11386	-1093.1156	51.892239	-8.5747204	8.5747204	-1.19488	579.77887	370.80133	208.97751	524.25372	55.525112	763.85077	430.70264	161.82384	333.14813	0.63955653	0.36044347	0.90423054	0.095769472	1.3174864	0.74287403	335.34503	1.092714	0.014066932	4.3470769	1.9064316	0.51558113	298.6875
0	s1c(N=Nc2ccccc2[N+](=O)[O-])c([nH0]c1C(C#N)=Cc1occc1)C	212.5	13	0.46153846	0.85714287	7	3.5731006	9.0950642	1840	36	16	37	68.844627	1.8606657	11	7	0.17948718	16	39	3	9	0.23076923	19	1	14.304359	9.6188021	8.1814032	4.6100426	0	365.37299	26	0	17	0	0	0	5	3	0	1	28	18.518297	11.405413	12.579719	6.5268402	0	0.41210872	5.8073549	132	1.4823755	1.9384485	-1.9384485	0.15369038	0.23910457	33.726673	69.974327	33.023411	6.6995511	19.760618	6.6995511	0	67.767296	24.509808	9.4210396	27.163528	0	39.613625	2.503756	0.79881209	0.50160611	0.12356096	0.20118791	0.49839389	0.077626951	272.28564	170.97905	42.117382	68.577553	169.88412	26.460169	1.9400001	-1.936	1.9400001	-1.936	0.15360825	0.23915289	0.79881209	0.50160611	0.12356096	0.20118791	0.49839389	0.077626951	272.28564	170.97905	42.117382	68.577553	169.88412	26.460169	0.15360825	0.23915289	20.727041	9.9722996	5.5177011	14.009016	6.6247501	3.6203744	3.5694704	48.060722	20.777277	9.7648039	4	0	0	0	13	42.267143	0	0	0	208.42308	82.343201	0	5.4323039	0	23.871145	0	98.596107	9.1351423	42.833363	0	128.95111	17.643185	71.046768	9.6315403	16.592962	81.170898	50.935009	25.736889	9.628644	125.76553	17.643185	64.603706	120.36	0.83497697	340.86319	437.58453	3.687	5.9428725	-195.56183	-1280.5812	172.53194	-9.20821	9.20821	-1.6279401	56.437866	11.106671	-1.689865	26.574326	0.048447706	-9.6913004	-0.59584671	3.3789129	2.5669911	15.925357	28.264191	5.2889409	-197.39317	-1279.6793	135.57558	-9.2998104	9.2998104	-1.75205	1.2750889	7972.2114	4.6711216	5.3822579	-175.78069	-1244.8789	152.48573	-9.2808199	9.2808199	-1.78251	613.48615	345.44363	268.04251	478.86655	134.61961	670.16064	518.9303	77.401108	151.23033	0.56308299	0.43691698	0.78056616	0.21943381	1.092381	0.84587127	361.66965	1.1455944	0.058630198	4.7897549	1.5795355	1.1597756	318.9375
0	O=C(OCCc1ccc(cc1)CCOC(=O)Nc1ccccc1)Nc1ccccc1	212.5	21	0.47619048	0.90909094	11	4.1727176	9.4490595	3457	37	18	54	80.685722	1.4941801	24	12	0.21428572	18	56	2	12	0.21428572	36	0	16.544325	13.911331	9.7436876	7.3498411	0	404.466	30	0	24	0	0	0	2	4	0	0	32	21.020451	16.192024	14.686673	10.082483	0	0.37005648	6	144	1.1690544	2.5213819	-2.5213819	0.14478366	0.11979159	30.460646	106.67953	0	17.238026	0	0	38.399021	70.839325	122.54904	0	0	27.133842	5.0075121	0.27378201	0.83082318	0.53945029	0.077440582	0.16917682	0.46054971	0.091736242	347.76657	225.8035	32.415134	70.814156	192.77722	38.399021	2.526	-2.5220001	2.526	-2.5220001	0.14449723	0.11974623	0.83082318	0.53945029	0.077440582	0.16917682	0.46054971	0.091736242	347.76657	225.8035	32.415134	70.814156	192.77722	38.399021	0.14449723	0.11974623	24.638672	14.21	10.00378	17.946371	10.228609	7.1407213	6.1188803	63.651031	33.30497	11.749084	2	0	0	2	20	27.133842	0	0	11.365152	301.46994	56.805637	0	5.26894	0	50.654774	21.999775	41.852516	6.37115	37.736813	0	247.00458	0	53.237926	11.66754	69.724205	0	0	6.37115	41.534996	284.74139	56.48579	0	76.660004	0.72014219	418.58072	561.6474	4.8119998	0.50809056	-221.07152	-1630.3651	-81.350349	-8.98491	8.98491	0.21443	82.000717	17.407928	-7.2127709	55.959724	0.10341379	-6.1577349	0.68315041	5.3576784	0.76503599	2.4888172	63.172497	1.4965116	-221.57179	-1614.7888	-69.003151	-8.8998499	8.8998499	0.01384	0.067549333	14801.492	6.0493922	0.45963681	-204.31645	-1602.6162	-82.458168	-8.9456596	8.9456596	0.067129999	738.6424	440.01636	298.62604	645.48529	93.157127	1111.4813	753.13483	141.39034	358.3465	0.59570962	0.40429041	0.87388062	0.12611939	1.5047624	1.0196204	450.11377	1.0007664	0.035937831	5.9822845	1.5486122	1.1340783	404.15625
0	O=[N+]([O-])c1ccc(cc1)C(=O)C1=NOC2C(=O)N(C(=O)C12)c1ccc(O)cc1	212.5	15	0.46666667	0.875	8	3.5787592	9.3085337	2077	49	12	39	68.611916	1.75928	11	5	0.11904762	12	42	5	5	0.11904762	25	0	14.011847	9.7735023	8.0795307	5.342093	0	381.29999	28	0	18	0	0	0	3	7	0	0	31	19.999271	11.430357	13.379918	7.2659864	0	0.39893496	5.9541965	154	1.4106368	2.5380394	-2.5380394	0.10683972	0.14177515	30.983734	57.574577	6.6995511	4.9049287	31.732224	19.649082	0	73.529427	0	10.885262	0	5.9023595	74.631813	7.7675405	0.56922591	0.53264707	0.2723172	0.43077409	0.46735296	0.15845688	184.57748	172.7164	88.301712	139.68301	151.5441	51.381306	2.539	-2.5350001	2.539	-2.5350001	0.10673493	0.14201184	0.56922591	0.53264707	0.2723172	0.43077409	0.46735296	0.15845688	184.57748	172.7164	88.301712	139.68301	151.5441	51.381306	0.10673493	0.14201184	21.240376	8.6257086	4	14.800343	5.9231563	2.7182436	3.1308837	47.928722	20.051277	9.2364979	5	0	0	1	12	51.586025	0	0	0	143.37158	102.74816	13.566921	1.4275	28.509541	26.047543	65.411842	50.935009	31.458588	19.399862	0	141.14548	0	10.756924	9.3824701	89.891029	44.785088	58.470116	14.897653	5.513495	141.14548	18.961926	0	142.09	0.87559855	324.2605	435.47354	1.6950001	3.4941657	-230.28461	-1565.3116	11.096	-9.1353102	9.1353102	-1.89578	99.071487	40.322643	-7.4299417	42.850147	0.21788831	-7.9106879	0.55326569	5.742496	0.93682575	9.3850441	50.28009	2.8870299	-230.91734	-1552.007	-30.37018	-9.3282099	9.3282099	-1.69997	0.85853457	7250.8574	4.3607512	3.5942168	-209.74408	-1530.0271	-37.471691	-9.1500597	9.1500597	-1.92108	566.80865	261.40253	305.40613	317.54111	249.26753	663.70099	774.20453	44.00359	110.50349	0.46118304	0.53881699	0.56022632	0.43977371	1.1709437	1.365901	342.64352	1.2213813	0.09524224	3.857229	1.8738285	1.1903926	312.1875
0	O=C1C2=C(C(=O)C(O)=C1C(C)C)C1(C)CCCC(C)(C)C1CC2OC(=O)C	213	9	0.44444445	0.80000001	5	2.9819422	9.2871141	1510	57	0	57	75.55088	1.325454	30	10	0.16949153	0	59	5	10	0.16949153	54	0	17.140684	15.060478	9.8588104	8.583004	1	374.47699	27	0	22	0	0	0	0	5	0	0	29	20.309036	15.60193	12.414244	9.2883463	0	0.40063059	5.8579812	152	2.0801172	2.0218287	-2.0218287	0.1284003	0.17610031	144.80411	9.1703148	8.458519	8.458519	18.782692	14.708499	0	26.103939	102.4397	0	0	0	40.700764	10.271297	0.77998537	0.46761259	0.13277489	0.22001462	0.53238744	0.087239735	299.43509	179.5157	50.972057	84.463249	204.38264	33.491192	2.029	-2.0220001	2.029	-2.0220001	0.12814194	0.1760633	0.77998537	0.46761259	0.13277489	0.22001462	0.53238744	0.087239735	299.43509	179.5157	50.972057	84.463249	204.38264	33.491192	0.12814194	0.1760633	21.702734	7.3562698	3.4380164	18.376734	6.1869097	2.8770134	4.2109327	62.733791	37.586208	10.186831	4	0	0	2	18	27.133842	0	0	0	259.18588	42.587814	27.133842	4.0709	0	19.120686	89.055183	25.385227	8.8215923	14.800153	0	0	75.473625	199.95609	10.09328	82.58654	0	34.206818	21.268803	0	75.473625	19.120686	199.95609	80.669998	0.71936452	383.89835	520.56641	3.8940001	1.6740711	-209.55795	-1805.5381	-195.41518	-9.9851103	9.9851103	-1.51729	79.485947	17.143103	-0.1625347	55.148006	0.042042341	-5.7041326	1.6226077	9.5779819	0.65538996	-4.0477939	55.310543	2.0269027	-210.22775	-1774.5779	-154.82332	-9.9584599	9.9584599	-1.4392	0.32395023	4969.9639	3.6430409	1.8278241	-196.80273	-1778.2482	-200.63136	-10.04632	10.04632	-1.4986399	606.12994	436.06973	170.0602	499.77493	106.35501	884.78546	343.86172	266.00952	540.92377	0.71943277	0.28056723	0.8245343	0.17546569	1.4597291	0.56730694	398.33838	1.0075473	0.13363986	3.3448203	2.1580095	1.2227588	371.67188
0	c1ccc2cc(ccc2c1)C=Cc1ccc2ccc3ccccc3c2c1	213	14	0.5	1	7	3.577549	9.0743923	1813	43	24	44	42.944908	0.97602063	18	2	0.041666668	27	48	1	3	0.0625	20	0	14.392304	14.392304	8.9521351	8.9521351	0	330.42999	26	0	26	0	0	0	0	0	0	0	30	17.346724	17.346724	12.865306	12.865306	0	0.43230852	5.9068904	144	1.1260761	1.1214521	-1.1214521	0.056147393	0.054542277	0	76.776947	0	0	0	0	0	42.178123	196.07846	0	0	0	0	0	1	0.7562896	0	0	0.2437104	0	315.03354	238.25659	0	0	76.776947	0	1.118	-1.117	1.118	-1.117	0.056350626	0.054610565	1	0.7562896	0	0	0.2437104	0	315.03354	238.25659	0	0	76.776947	0	0.056350626	0.054610565	18.055555	8.1632652	3.9381688	11.747933	5.2111602	2.479821	2.3546293	57.762276	19.677727	10.863452	0	0	0	0	26	0	0	0	0	302.22122	0	0	7.3165998	0	0	0	0	6.37115	0	0	297.72873	35.286369	0	11.433	0	0	0	6.37115	15.437786	282.29095	35.286369	0	0	0.65711164	315.03354	502.85214	8.5897999	0.093536086	-155.00623	-1186.1222	118.68373	-8.46978	8.46978	-0.52740002	94.906113	4.4686317	0.26593751	72.918007	0.008533719	-0.42357451	-0.26492918	9.7738256	0.074143991	8.0020437	72.652069	0.11294246	-155.05827	-1177.6982	113.6574	-8.4330997	8.4330997	-0.55351001	0.006803661	6327.0732	4.3758426	0.032572996	-145.51546	-1167.7512	114.39459	-8.5869999	8.5869999	-0.65542001	597.87152	310.97736	286.89417	597.87152	0	347.6727	320.46078	24.083179	27.211889	0.52014077	0.47985923	1	0	0.5815174	0.53600276	363.23987	0.95633876	0.087410465	4.229579	1.7101489	1.2504861	345.51562
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=NNc1ccccc1	213	13	0.46153846	0.85714287	7	3.4083242	9.2298851	1793	47	12	42	70.79882	1.6856862	15	5	0.11111111	12	45	5	6	0.13333334	28	0	14.301503	10.696153	8.1587429	5.2380338	0	361.36099	27	0	19	0	0	0	5	3	0	0	30	18.965891	12.560114	13.075387	7.4663267	0	0.41024774	5.9068904	146	1.459991	2.4531505	-2.4531505	0.11967366	0.14607471	44.94294	55.755085	6.6995511	23.937576	10.324173	25.899061	0	36.764713	73.529427	0	22.717434	3.8753545	27.133842	7.7675405	0.77898717	0.50623244	0.11426879	0.22101283	0.49376756	0.10674404	264.34671	171.7883	38.776737	74.999969	167.55838	36.223236	2.454	-2.451	2.454	-2.451	0.1198044	0.14606284	0.77898717	0.50623244	0.11426879	0.22101283	0.49376756	0.10674404	264.34671	171.7883	38.776737	74.999969	167.55838	36.223236	0.1198044	0.14606284	20.280001	8.7885342	4.0247245	13.764723	5.8681297	2.6546652	2.9915991	51.347897	21.614105	9.7680101	5	0	0	3	12	45.975922	0	0	18.842079	180.59299	61.155785	13.566921	1.886	21.012543	33.919292	47.724434	25.385227	3.185575	69.408775	0	164.03209	0	5.513495	10.24782	47.724434	33.326015	46.39777	6.37115	28.645151	158.78867	16.031063	32.897186	106.39	0.78592461	339.34668	459.79089	2.4119999	5.5361924	-200.79645	-1469.9573	74.49321	-8.5278502	8.5278502	-0.92714	103.73603	28.974068	1.7731106	55.144619	0.044473656	-8.5773315	0.64696449	4.7211981	0.99838424	14.204707	53.37151	5.2497182	-201.21809	-1462.3813	29.21203	-8.6850004	8.6850004	-0.99203002	0.73351824	5586.6597	3.9319272	5.5360327	-180.87195	-1431.9386	34.195591	-8.55832	8.55832	-1.01931	596.26666	349.20758	247.05907	483.67392	112.59274	856.95544	605.54181	102.14852	251.41365	0.58565676	0.41434327	0.81117052	0.1888295	1.4372016	1.0155553	359.49683	1.1226205	0.13379042	3.5974157	2.2074456	1.3158402	321.89062
0	S1c2[nH0][nH0]c([nH0]2N=C1c1ccc([N+](=O)[O-])cc1)C(F)(F)F	213	11	0.45454547	0.83333331	6	3.276386	8.4597063	963	32	11	25	56.512596	2.2605038	4	3	0.11111111	11	27	2	3	0.11111111	14	0	10.720604	5.309401	6.2198482	2.3213673	0	315.23499	21	0	10	0	3	0	5	2	0	1	23	15.198306	6.2151785	9.8591919	3.2550015	0	0.48250595	5.523562	116	1.5698143	1.7027018	-1.7027018	0.26672509	0.15171745	26.718348	21.089579	8.6756124	0	13.166624	17.890114	9.0455017	44.270424	0	18.842079	45.146946	0	33.931049	0	0.68994707	0.59549677	0.14210393	0.31005293	0.40450326	0.16794901	164.743	142.19051	33.931049	74.033287	96.585777	40.102242	1.704	-1.702	1.704	-1.702	0.26643193	0.15158637	0.68994707	0.59549677	0.14210393	0.31005293	0.40450326	0.16794901	164.743	142.19051	33.931049	74.033287	96.585777	40.102242	0.26643193	0.15158637	15.879017	5.8938775	3.2	11.605695	4.2344279	2.268795	2.3401654	31.942171	14.817828	6.5713267	3	0	0	0	11	28.263119	0	0	0	134.00258	73.663399	0	2.6041999	0	43.310108	0	50.935009	5.513495	17.356087	7.7595162	70.572739	0	79.856628	6.6030402	7.0856161	96.645935	59.387604	5.513495	2.7567475	70.572739	1.1219065	32.21954	88.889999	1.0538019	238.77628	299.14069	3.00176	2.4972446	-201.80757	-1072.5173	21.32147	-10.09656	10.09656	-2.36221	51.387188	17.189737	3.7881742	29.769745	0.0000487	-9.0940933	0.9984259	3.4237633	0.32463154	0.005469033	25.981571	2.7748625	-202.7901	-1071.1584	-24.336981	-10.72007	10.72007	-2.23404	0.88724715	4826.0469	3.9127181	2.0788867	-179.79518	-1025.0018	-15.92898	-10.48256	10.48256	-2.67939	458.09982	149.33975	308.76007	344.79855	113.30125	254.47495	525.50964	159.4203	271.03467	0.32599831	0.67400169	0.75267124	0.24732874	0.5555011	1.1471509	253.06302	1.4045558	0.007872986	3.4818196	1.5036867	0.30894133	224.4375
0	Nc1ccccc1C=CC1=[N+]=C2C=CC=CC2=N1	213	10	0.5	1	5	3.1490524	8.0070906	660	24	6	30	40.828922	1.3609641	12	3	0.09375	6	32	6	4	0.125	20	0	9.7452803	8.2735023	5.7484865	4.5653839	0	234.282	18	0	15	0	0	0	3	0	0	0	20	12.372033	9.957819	8.8264999	6.6161566	0	0.53921634	5.321928	94	1.4427143	1.1867177	-1.1867177	0.13704798	0.25429985	6.6995511	42.653858	23.937576	11.190562	0	0	0	70.18261	61.274521	0	5.6825762	5.6825762	0	6.6511192	0.94728178	0.63889819	0.052718248	0.052718248	0.36110178	0	221.62126	149.4734	12.333695	12.333695	84.481552	0	1.901	-0.90100002	1.901	-0.90100002	0.22041032	0.33518314	0.86646664	0.50549918	0.028429059	0.13353333	0.49450079	0.10510428	202.71417	118.26405	6.6511192	31.240784	115.69091	24.589664	0.22041032	0.33518314	13.005	5.9698215	3.1346939	8.4984856	3.7928009	1.9502234	1.7907258	37.701515	15.098484	7.1246209	2	0	0	1	11	11.365152	0	0	17.742489	160.29349	31.289217	0	2.8669	32.897186	3.8594465	0	0	3.185575	36.327808	0	158.78867	17.643185	2.7567475	7.6551399	0	33.57106	0	5.9423227	2.7567475	191.68585	21.50263	0	50.740002	0.70173812	233.95496	333.85959	3.823	1.9138532	-117.19359	-703.83221	152.89282	-8.7390699	8.5472097	-5.6667399	72.394592	30.003332	-0.90819073	27.849525	0.015876727	-3.8195114	-2.2015595	3.1211841	0.16115053	13.606237	28.757715	1.9168591	-117.33611	-701.27441	120.89932	-8.93505	8.6151695	-5.6466999	0.19379914	3387.0439	3.8022525	1.7373583	-106.0407	-685.48907	133.17369	-8.8081703	8.7734098	-5.9176302	479.30685	268.58322	210.72363	458.39099	20.915863	318.80829	250.12895	57.859592	68.679337	0.56035757	0.43964243	0.95636225	0.04363773	0.66514444	0.52185559	263.93307	1.0115393	0.060517304	3.958941	1.2057608	0.97390997	231.60938
0	O=C1CC(c2c1c(C)c(C)c(C)c2C)C(=O)O	213.5	7	0.42857143	0.75	4	2.548811	7.9308453	443	32	6	33	44.40715	1.3456712	16	6	0.17647059	6	34	2	6	0.17647059	26	0	10.548167	9.2844572	5.7210069	5.0891519	0	232.27899	17	0	14	0	0	0	0	3	0	0	18	12.903259	9.9032593	7.8579483	6.1258979	0	0.54234898	5.1699252	92	2.3175898	1.2310373	-1.2310373	0.21730785	0.26871926	74.89064	0	0	8.458519	10.324173	14.708499	0	86.033409	0	0	0	0	27.133842	7.7675405	0.73864061	0.52737033	0.15219735	0.26135939	0.47262964	0.10916205	169.38257	120.93479	34.901382	59.934055	108.38184	25.032671	1.235	-1.2309999	1.235	-1.2309999	0.21700405	0.26888707	0.73864061	0.52737033	0.15219735	0.26135939	0.47262964	0.10916205	169.38257	120.93479	34.901382	59.934055	108.38184	25.032671	0.21700405	0.26888707	13.432098	4.5918369	1.96	10.304591	3.4592786	1.4552784	2.0968499	37.714687	19.407312	6.5148563	3	0	0	2	12	13.566921	0	0	0	148.90207	23.167019	27.133842	2.67488	0	13.433075	23.862217	25.385227	42.975666	0	4.4107962	0	18.868406	133.30406	6.4714298	47.724434	0	25.385227	23.524246	0	18.868406	13.433075	133.30406	54.369999	0.72296387	229.31662	321.28714	2.171	5.4742203	-129.00162	-816.4967	-118.77509	-9.6299896	9.6299896	-0.77054	45.834789	12.086193	-3.3448138	29.086712	0.095821612	-4.4749508	0.5977813	4.8391171	0.80194044	-0.87083411	32.431526	4.7505646	-129.37654	-808.55365	-109.40638	-9.8242903	9.8242903	-1.02528	0.65578389	1872.7777	2.8394756	5.1835146	-120.89129	-803.36151	-132.94945	-9.7135096	9.7135096	-0.82674998	428.25409	260.25986	167.99423	322.56445	105.68964	321.42093	206.8009	92.265633	114.62004	0.607723	0.392277	0.7532081	0.2467919	0.75053793	0.48289299	251.97995	1.0047213	0.11265036	2.3657894	2.003195	0.79404002	231.1875
0	ClC1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C2(C)CCC(=O)CC12O	213.5	15	0.46666667	0.875	8	3.5509346	9.5103636	2351	63	0	75	89.646049	1.1952807	45	11	0.14102565	0	78	1	11	0.14102565	77	0	20.808981	18.819626	13.344641	12.262257	1	437.108	30	0	27	1	0	0	0	2	0	0	33	21.896976	18.896976	14.026346	12.371646	0	0.37824166	6.044394	172	1.5299033	1.7622701	-1.7622701	0.11931132	0.21912409	205.07961	0.96615577	8.458519	0	10.324173	0	0	52.207878	119.84233	29.581947	0	0	13.566921	7.7675405	0.92930108	0.49792111	0.04764336	0.070698932	0.50207889	0.023055574	416.13644	222.96661	21.334461	31.658634	224.82846	10.324173	1.766	-1.765	1.766	-1.765	0.11891279	0.21869688	0.92930108	0.49792111	0.04764336	0.070698932	0.50207889	0.023055574	416.13644	222.96661	21.334461	31.658634	224.82846	10.324173	0.11891279	0.21869688	23.168043	8.0939837	3.5702479	23.539463	8.2283497	3.630954	6.4563642	81.309685	50.572315	12.47833	2	0	0	1	27	13.566921	0	0	0	368.2886	8.458519	13.566921	7.0089998	25.385227	5.6876111	28.588043	0	26.464777	0	0	0	207.55246	205.77872	12.45608	23.862217	25.385227	26.464777	4.7258277	0	207.55246	5.6876111	205.77872	37.299999	0.67920685	447.79507	643.55652	7.3920002	4.9432206	-220.94321	-2176.012	-176.39162	-10.26813	10.26813	0.95261002	108.09146	23.950195	-1.479454	56.044434	0.089845233	-1.1812439	0.64585859	14.562559	0.40187803	12.798568	57.523888	4.825263	-220.73584	-2136.9377	-91.705742	-10.57827	10.57827	0.44721001	0.76797497	9111.9961	4.565753	4.6392322	-208.18684	-2155.3025	-169.63747	-10.41465	10.41465	0.90179002	697.83624	496.08698	201.74924	641.21997	56.616226	876.0896	356.0874	294.33774	520.0022	0.71089315	0.28910688	0.9188689	0.081131116	1.2554373	0.51027364	481.14651	0.9444921	0.10669363	3.9293938	2.1705642	1.2834969	462.79688
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1c[nH0]ccc1)c1ccccc1	213.5	11	0.45454547	0.83333331	6	3.1783991	8.4874201	919	32	17	34	54.655022	1.6075007	13	2	0.054054055	17	37	0	2	0.054054055	20	0	12.071178	8.6103659	7.6662135	3.4047005	0	295.37	21	0	15	0	0	0	5	0	0	1	24	14.070704	10.087576	10.415816	4.9663267	0	0.49641782	5.5849624	114	1.4053723	1.476832	-1.476832	0.1314681	0.19503449	42.399921	88.301743	0	24.357187	0	0	0	49.019615	56.52533	18.842079	0	0	5.6825762	0	0.98007011	0.45617896	0.01992988	0.01992988	0.54382104	0	279.44586	130.0696	5.6825762	5.6825762	155.05885	0	1.477	-1.477	1.477	-1.477	0.13134733	0.19498985	0.98007011	0.45617896	0.01992988	0.01992988	0.54382104	0	279.44586	130.0696	5.6825762	5.6825762	155.05885	0	0.13134733	0.19498985	14.583333	6.6299357	3.0623817	10.916617	4.8852258	2.2292094	2.5395305	43.468307	23.09169	8.3803921	3	0	0	0	13	24.524654	0	0	0	220.29372	31.056738	0	2.9058001	3.1243138	52.010635	0	16.804737	0	0.69307917	0	163.4445	0	52.987038	8.3104	0	52.010635	3.8173931	0	8.2702427	175.94176	16.804737	32.21954	46.84	0.77530378	285.12845	380.97324	3.086	5.9615064	-144.1698	-977.40521	171.22763	-8.6250296	8.6250296	-0.5679	65.880753	10.590405	-0.62719822	38.395123	0.056623526	-2.3832459	0.54749244	2.9831557	0.33549693	13.307951	39.02232	6.4274774	-145.88263	-976.3573	112.97528	-9.1778603	9.1778603	-0.6006	0.53020287	3735.4634	3.5562236	6.5709286	-128.87134	-946.95044	137.90854	-9.0410004	9.0410004	-0.77486998	508.69934	285.6102	223.08916	490.40491	18.294456	421.84625	329.50269	62.521049	92.34359	0.56145185	0.43854815	0.96403682	0.0359632	0.8292644	0.6477356	298.4176	1.0973923	0.090296842	3.2615368	1.833462	0.98007333	269.15625
0	[S+2]([O-])([O-])(Nc1ccccc1)c1cccc(c1)C(=O)Nc1ccccc1	213.5	14	0.5	1	7	3.5328526	8.9804249	1620	36	18	41	68.194122	1.6632713	16	6	0.13953489	18	43	1	6	0.13953489	24	0	14.032393	10.582904	9.0716038	5.8927345	0	352.414	25	0	19	0	0	0	2	3	0	1	27	17.70046	12.786246	12.043643	8.5993195	0	0.42433795	5.7548876	128	1.5032924	1.8892256	-1.8892256	0.149823	0.17051437	31.268602	80.589317	0	8.6190128	0	17.134132	0	43.464264	110.29414	0	2.5295215	32.016521	13.566921	0.13689101	0.81492668	0.59480792	0.13462231	0.1850733	0.40519211	0.050450992	276.76486	202.00826	45.720337	62.854465	137.61107	17.134132	1.892	-1.89	1.892	-1.89	0.14957717	0.17037037	0.81492668	0.59480792	0.13462231	0.1850733	0.40519211	0.050450992	276.76486	202.00826	45.720337	62.854465	137.61107	17.134132	0.14957717	0.17037037	19.753086	9.2739229	5.7362962	14.984733	6.9482479	4.2577839	4.1647058	51.614689	26.245312	9.9068136	3	0	0	2	16	45.583443	0	0	13.757783	227.71207	36.454243	0	3.7397001	0	87.846222	6.6407428	0	27.047791	1.5507339	0	247.00458	0	5.513495	9.8087702	72.033905	0	1.5507339	3.185575	39.929245	247.00458	5.2587838	6.6407428	75.269997	0.77342838	339.61932	455.65173	3.645	1.5537493	-183.01625	-1269.2179	-9.2550802	-8.9652901	8.9652901	-1.07995	65.870979	7.5924764	-5.26686	48.156986	0.085847653	-8.7222404	0.86222678	3.8429356	1.13045	5.3305063	53.423847	2.4601498	-184.58975	-1253.1813	124.31883	-8.87714	8.87714	-1.93644	1.0310028	6744.6274	4.3747416	1.764653	-168.5728	-1234.329	-17.671169	-8.8815298	8.8815298	-1.1428699	608.13434	320.55008	287.58426	519.93024	88.204124	606.48077	543.53424	32.965832	62.946526	0.52710408	0.47289592	0.85495949	0.14504053	0.9972809	0.89377332	361.63962	1.0962621	0.073662952	4.2254515	2.1483791	1.1468264	321.46875
0	O=C1C(=C)C2CC(OC(=O)C)C3C45COC(OC(=O)C)C(C)(CCC4)C5CC(OC)C13C2OC(=O)C	213.7	12	0.5	1	6	3.2664232	10.120529	3158	83	0	72	101.20601	1.4056391	36	12	0.15789473	0	76	5	13	0.17105263	71	0	21.665434	17.991199	12.827579	9.5232744	1	504.57599	36	0	27	0	0	0	0	9	0	0	40	26.206377	18.670843	16.928284	10.145789	0	0.33426812	6.321928	210	1.6900045	3.0719409	-3.0719409	0.085057266	0.12326927	187.87534	76.585327	0	19.613428	0	44.125496	0	37.013794	49.750259	0	0	0	56.771439	10.015024	0.76977283	0.31873479	0.138633	0.23022717	0.68126523	0.09159416	370.83813	153.55052	66.786461	110.91196	328.19958	44.125496	3.0699999	-3.0739999	3.0699999	-3.0739999	0.085016288	0.12329213	0.76977283	0.31873479	0.138633	0.23022717	0.68126523	0.09159416	370.83813	153.55052	66.786461	110.91196	328.19958	44.125496	0.085016288	0.12329213	27.5625	9.5763311	3.8148	24.28446	8.405653	3.339618	5.6701875	78.742546	52.767452	12.758245	6	0	0	0	23	59.275196	0	0	0	332.71985	60.095287	0	2.7421	0	28.924004	178.38075	20.926258	13.232388	38.569443	0	0	94.342026	165.40485	12.4086	150.4483	0	13.232388	31.118025	0	94.342026	49.850262	200.78873	114.43	0.76902533	481.75012	656.12402	2.1229999	7.6223807	-296.08151	-3018.0872	-137.56943	-6.8797498	6.8797498	-1.46968	748.29407	247.87869	-4.7342296	235.17746	0.12092081	-4.4390693	11.323386	216.5442	0.55902314	37.763405	239.80888	5.3458209	-297.19296	-2934.5476	-131.687	-10.41637	10.41637	-0.1365	1.1887786	8116.4985	4.0107083	5.5106621	-277.1911	-2950.1699	-221.55183	-9.6306696	9.6306696	-0.14447001	697.77545	512.82172	184.9537	555.64752	142.12791	1574.3628	568.54767	327.86804	1005.8151	0.73493809	0.26506191	0.79631281	0.20368719	2.2562599	0.81480038	495.18146	1.060312	0.23587827	3.288482	2.1227763	1.597127	475.875
0	O=C1c2ccccc2C(=O)c2c(N)c(ccc12)C=Cc1ccccc1	214	13	0.46153846	0.85714287	7	3.4074445	8.9823408	1496	45	18	40	54.166267	1.3541567	15	3	0.069767445	18	43	3	4	0.093023255	22	0	13.399401	12.005553	8.0063248	7.309401	0	325.367	25	0	22	0	0	0	1	2	0	0	28	17.38854	14.38854	12.164703	10.432653	0	0.43513325	5.8073549	136	1.4088078	1.6304207	-1.6304207	0.12022243	0.18473342	13.325171	57.658558	17.238026	16.917038	0	0	0	16.671984	147.05885	0	0	0	27.133842	6.6511192	0.88837123	0.65261126	0.11162878	0.11162878	0.34738874	0	268.86963	197.51579	33.784962	33.784962	105.13879	0	1.6289999	-1.632	1.6289999	-1.632	0.12031922	0.18443628	0.88837123	0.65261126	0.11162878	0.11162878	0.34738874	0	268.86963	197.51579	33.784962	33.784962	105.13879	0	0.12031922	0.18443628	18.367348	7.9349999	3.575254	12.030041	5.0965199	2.2627122	2.4524539	51.425896	17.654104	9.7961092	2	0	0	1	19	27.133842	0	0	17.742489	218.76167	23.61659	0	4.2146001	32.897186	11.375222	0	0	66.837883	0	0	194.07503	35.286369	2.7567475	9.9531403	47.724434	0	0	19.113449	2.7567475	226.97221	46.661591	0	60.16	0.71703756	302.65457	453.76562	4.8920002	2.1745307	-167.77888	-1172.1812	32.325119	-8.5816202	8.5816202	-1.2810301	96.558586	10.093575	-0.57287252	65.529236	0.022023266	-0.43812716	1.8537608	4.9983821	0.93051308	14.061609	66.102112	2.5292673	-167.96198	-1162.4803	36.65226	-8.9734297	8.9734297	-1.16558	0.05586341	6594.9438	4.5021381	1.3592913	-155.47227	-1150.2745	26.634319	-8.6930799	8.6930799	-1.39258	570.5025	307.72729	262.77524	519.9964	50.506115	501.28778	428.84915	44.95208	72.438606	0.53939694	0.46060309	0.91147083	0.08852917	0.87867755	0.75170422	336.95578	1.0296932	0.008209352	4.6383553	1.636283	0.42026034	315.98438
0	O=[N+]([O-])c1ccc[nH0]c1C(C#N)c1[nH0]c2ccccc2[nH0]1C	214	9	0.44444445	0.80000001	5	3.0304554	8.6587448	977	37	15	33	56.198257	1.7029775	11	5	0.14285715	16	35	1	5	0.14285715	17	1	11.671367	8.6188021	6.5345259	3.8987174	0	293.28598	22	0	15	0	0	0	5	2	0	0	24	15.68987	10.120955	10.630229	5.4663267	0	0.46637034	5.5849624	116	1.7573969	1.7499448	-1.7499448	0.16791667	0.18816124	65.035667	71.849731	17.890114	0	0	6.6995511	0	36.764713	24.509808	0	17.742489	5.6825762	39.613625	0	0.81806201	0.43498358	0.15849566	0.18193802	0.56501639	0.023442358	233.79253	124.31321	45.2962	51.99575	161.47507	6.6995511	1.752	-1.749	1.752	-1.749	0.16780822	0.18810749	0.81806201	0.43498358	0.15849566	0.18193802	0.56501639	0.023442358	233.79253	124.31321	45.2962	51.99575	161.47507	6.6995511	0.16780822	0.18810749	16.84375	7.2664361	3.2986112	10.881158	4.5862808	2.0469775	2.2683656	40.838722	18.561277	8.0049868	3	0	0	0	11	29.107641	0	0	0	175.58601	71.919815	0	2.8911841	0	42.555767	0	98.596107	5.0846677	0	4.4107962	127.36174	0	35.653934	7.9342399	7.0856161	66.52951	50.935009	26.09721	7.0450215	123.07346	0	32.897186	100.32	0.79085523	285.78827	370.84665	1.767	5.3104873	-162.21477	-1087.0624	155.40198	-9.01334	9.01334	-1.2753299	54.696251	9.7693415	-1.67355	36.185062	0.024558118	-5.8628931	0.66158605	4.4007139	1.1801219	3.6549897	37.858612	5.3404365	-162.47856	-1079.6613	135.28259	-8.9893103	8.9893103	-1.36853	1.3075143	3177.5693	3.2915606	5.5736809	-144.82085	-1054.6726	115.90643	-8.9312601	8.9312601	-1.35344	498.88638	291.32446	207.56194	419.36493	79.521469	510.40045	363.02582	83.762535	147.37465	0.58394951	0.41605049	0.84060204	0.15939794	1.0230795	0.72767234	296.06207	1.0896496	0.14166099	3.0927863	1.7403517	1.1640592	269.15625
0	Clc1ccc(Cl)c(NN=C2C(=O)NN=C2C(F)(F)F)c1	214	9	0.44444445	0.80000001	5	3.0801191	8.3525705	828	29	6	25	56.512596	2.2605038	5	3	0.11538462	6	26	3	4	0.15384616	17	0	10.936406	5.2320509	5.7874255	2.4880338	0	325.077	20	0	10	2	3	0	4	1	0	0	21	14.913849	6.085422	9.2867126	3.4216683	0	0.48464775	5.3923173	104	1.9178292	1.8004082	-1.8004082	0.24335903	0.14663167	4.5197463	24.015455	0	30.637129	0	12.949531	9.0455017	36.764713	59.163895	0	58.44334	3.8753545	13.566921	0	0.84410995	0.67915702	0.068946816	0.15589003	0.32084298	0.086943217	213.54428	171.81422	17.442276	39.437309	81.167366	21.995033	1.799	-1.798	1.799	-1.798	0.2434686	0.14682981	0.84410995	0.67915702	0.068946816	0.15589003	0.32084298	0.086943217	213.54428	171.81422	17.442276	39.437309	81.167366	21.995033	0.2434686	0.14682981	16.371881	6.405827	4.0233746	14.085952	5.4651189	3.4114046	3.8490698	32.166965	12.193035	6.604826	3	0	0	2	11	32.409	0	0	18.842079	160.40028	33.048183	0	2.862	17.888229	36.420025	23.862217	0	0	33.326015	0	59.930767	0	125.93437	6.9832401	23.862217	78.206352	25.647745	0	27.646189	52.929554	10.772279	78.297287	65.849998	1.0656097	252.98158	305.06195	3.19976	3.2048411	-203.7171	-1058.2562	-72.52903	-9.2505999	9.2505999	-1.5680799	58.758804	24.832535	2.8642015	24.763838	0.000623414	-5.9464631	-0.27534068	2.5882604	0.66431671	6.8488903	21.899635	3.4533548	-201.45526	-1049.8026	-96.103394	-9.5007696	9.5007696	-1.77272	0.30413726	4275.8071	3.6267359	3.6204395	-180.26234	-1016.0847	-92.22097	-9.15238	9.15238	-1.737	467.33704	139.08331	328.25372	414.12076	53.216278	250.21089	590.2002	189.17039	339.98929	0.29760817	0.7023918	0.88612866	0.11387131	0.53539711	1.2629005	263.88586	1.3833983	0.009627234	3.1434226	1.7365448	0.30842781	234.98438
0	Clc1cc(Cl)c(NN=C(C#N)c2sc3ccccc3[nH0]2)cc1Cl	214	12	0.5	1	6	3.3886003	8.7402353	1273	35	15	30	56.196987	1.8732328	7	4	0.125	16	32	1	5	0.15625	14	1	14.432168	7.9641018	8.2756701	3.9820509	0	381.67398	23	0	15	3	0	0	4	0	0	1	25	16.396976	9.5685492	11.079719	5.6910715	0	0.45137304	5.643856	120	1.5023681	1.3672154	-1.3672154	0.13740793	0.18778595	0	61.226269	20.299505	35.079182	0	0	0	40.949314	125.51055	0	31.038883	0	5.6825762	0	0.98223007	0.63536596	0.017769918	0.017769918	0.36463401	0	314.1037	203.18132	5.6825762	5.6825762	116.60496	0	1.368	-1.368	1.368	-1.368	0.1374269	0.1878655	0.98223007	0.63536596	0.017769918	0.017769918	0.36463401	0	314.1037	203.18132	5.6825762	5.6825762	116.60496	0	0.1374269	0.1878655	17.811199	7.9200001	4.1587901	15.693399	6.9360414	3.6254013	4.7326117	44.907551	13.832449	9.5337896	3	0	0	1	15	32.846104	0	0	9.4210396	241.40077	28.774267	0	5.6751838	0	37.430504	0	47.661102	0.92957383	16.663008	0	119.25085	0	151.48036	9.7884703	0	64.507896	0	17.531321	34.036724	105.85911	2.7567475	148.72362	61.07	0.93349463	319.78629	408.86578	5.3590002	2.4029894	-180.259	-1066.2021	145.53532	-8.8870697	8.8870697	-1.38999	60.840107	13.770722	1.4243524	40.112305	0.000232656	-2.8579736	-0.23447503	3.4195864	0.38323069	3.7717347	38.687954	3.0217471	-179.28658	-1062.5312	121.03136	-9.2814198	9.2814198	-1.56989	0.5171808	7776.8428	4.5139356	2.4984856	-158.99162	-1032.2006	143.77512	-8.94489	8.94489	-1.59365	575.26691	218.69949	356.56741	565.35516	9.9117527	299.18091	487.78421	137.8679	188.6033	0.38017049	0.61982954	0.98277014	0.017229833	0.52007324	0.8479268	335.87546	1.2111228	0.00000672	4.3574405	1.7379766	0.011299227	315.14062
0	BrC(c1cccc(c1)C=CC(=O)O)=C(Br)C(=O)O	214	10	0.5	1	5	3.1505682	8.0294476	660	24	6	26	45.191883	1.7381493	8	6	0.23076923	6	26	4	8	0.30769232	16	0	12.102947	6.4641018	6.3014736	3.4820509	0	376	18	2	12	0	0	0	0	4	0	0	18	13.706742	7.7067423	8.4135914	4.9494896	0	0.50325835	5.1699252	84	2.4406564	1.562615	-1.562615	0.19150116	0.20985915	14.507112	25.592316	2.2522078	0	20.648346	29.416998	0	116.17658	36.764713	0	0	0	27.133842	15.535081	0.67803645	0.679138	0.148142	0.32196358	0.320862	0.17382158	195.29294	195.61021	42.668922	92.734268	92.416977	50.065342	1.563	-1.562	1.563	-1.562	0.19129878	0.20998719	0.67803645	0.679138	0.148142	0.32196358	0.320862	0.17382158	195.29294	195.61021	42.668922	92.734268	92.416977	50.065342	0.19129878	0.20998719	16.055555	7.5555553	5.2674899	15.125349	7.0915327	4.9304876	5.9589949	35.762344	13.241656	7.3541751	4	0	0	4	12	0	0	0	0	191.02216	29.416998	54.267685	3.3274	0	15.490929	47.724434	50.770454	6.37115	3.0551045	0	91.271027	17.643185	91.908188	7.5521598	47.724434	0	50.770454	9.4262543	3.0551045	88.215919	33.134113	91.908188	74.599998	1.1025785	288.02719	341.0188	4.3390002	6.0084996	-157.58388	-820.43628	-100.15388	-10.01958	10.01958	-1.11094	53.679634	5.4985981	-2.2095613	27.771967	0.00939993	-4.8330417	0.08700946	2.6168575	0.48895603	17.695803	29.981527	5.9166913	-157.43071	-813.83997	-108.48551	-9.9079599	9.9079599	-1.0664901	0.79610246	5112.5508	3.6874394	5.7791615	-148.56296	-803.93787	-103.96371	-10.06702	10.06702	-1.5713	491.51154	183.76622	307.74533	311.53116	179.98041	287.22659	480.69821	123.9791	193.47159	0.37387976	0.62612021	0.63382262	0.36617735	0.58437407	0.97799981	287.44839	1.4780419	0.15100725	3.0539258	1.3945718	1.1867449	254.39062
0	O=[N+]([O-])c1ccccc1C=Cc1[nH0]cccc1	214	9	0.44444445	0.80000001	5	3.0377553	7.8614016	558	22	12	27	43.056965	1.5947024	10	3	0.10714286	12	28	2	4	0.14285715	14	0	8.9844265	7.2735028	5.09727	4.0267091	0	226.235	17	0	13	0	0	0	2	2	0	0	18	12.087576	8.8031187	8.2708569	5.8745747	0	0.54234898	5.1699252	82	1.7640743	1.1562318	-1.1562318	0.24058558	0.22341023	29.00082	55.589985	0	0	0	6.6995511	0	61.274521	36.764713	0	0	0	39.613625	0	0.79770887	0.60125327	0.17302817	0.2022911	0.39874673	0.029262939	182.63004	137.65286	39.613625	46.313175	91.290352	6.6995511	1.158	-1.156	1.158	-1.156	0.24006909	0.22318339	0.79770887	0.60125327	0.17302817	0.2022911	0.39874673	0.029262939	182.63004	137.65286	39.613625	46.313175	91.290352	6.6995511	0.24006909	0.22318339	13.432098	6.8052931	4	8.699111	4.274087	2.4509082	2.1871033	33.351929	13.50807	6.5346456	1	0	0	0	12	5.6825762	0	0	0	168.81253	47.330151	0	3.1602001	0	23.871145	0	50.935009	5.9423227	0	0	140.71664	35.286369	2.7567475	6.6261401	7.0856161	16.78553	50.935009	5.9423227	2.7567475	140.71664	35.286369	0	58.709999	0.75004905	228.94321	301.62695	3.1719999	3.1506205	-123.67154	-694.75085	81.574928	-9.4320803	9.4320803	-0.89385003	54.468475	4.6464429	-0.557015	34.815296	0.035430167	-5.2430496	0.89154416	2.6802411	0.13534448	11.399519	35.372311	3.204241	-123.87922	-690.41089	83.113747	-9.4842997	9.4842997	-0.86478001	0.89653909	2597.5903	3.388484	3.2537684	-112.82181	-676.62671	64.306503	-9.6079197	9.6079197	-1.0047899	443.95288	239.15471	204.79817	352.62265	91.330231	276.94116	236.74669	34.356541	40.194469	0.5386939	0.4613061	0.79427946	0.20572054	0.62380755	0.53326982	249.24408	1.0433089	0.018596826	3.3787491	1.5364286	0.46076065	216.84375
0	[P+]([O-])(c1ccccc1)(c1ccccc1)C1C=2CCc3ccccc3C=2OC=2c3ccccc3CCC=21	214.5	11	0.45454547	0.83333331	6	3.251323	10.127127	3274	73	24	63	79.721664	1.2654233	27	3	0.043478262	24	69	2	3	0.043478262	43	0	20.956219	18.798082	14.53984	11.467631	0	486.55099	36	0	33	0	0	0	0	2	1	0	42	24.114309	21.907202	17.748169	15.565646	0	0.34626856	6.3923173	208	1.3015705	2.0104077	-2.0104077	0.047641627	0.34207305	46.532104	105.59294	0	0	0	0	0	88.241951	171.56865	0	0	0	0	18.232893	0.95761454	0.64635944	0.042385463	0.042385463	0.35364056	0	411.93564	278.04349	18.232893	18.232893	152.12505	0	2.016	-2.01	2.016	-2.01	0.047619049	0.34228855	0.95761454	0.64635944	0.042385463	0.042385463	0.35364056	0	411.93564	278.04349	18.232893	18.232893	152.12505	0	0.047619049	0.34228855	25	10.525495	4.317338	18.986509	7.9267664	3.2322726	4.1806006	81.317413	39.87059	14.855111	1	0	0	0	31	15.729136	0	0	0	372.22528	22.995653	0	6.0440402	23.146585	0	12.581519	0	12.7423	44.10796	0	328.06418	37.736813	11.008733	14.7311	33.433655	0	0	20.695082	11.199677	393.05093	0	11.008733	26.299999	0.70727611	430.16855	687.92224	6.8179998	4.6980505	-232.5966	-2327.8867	33.98423	-8.2450504	8.2450504	-0.26989001	85.721336	6.16155	-3.2809732	76.654343	0.086926259	-12.817656	1.1758842	9.3348274	0.29594174	-7.6921911	79.93531	5.5709376	-234.06796	-2281.7336	67.425102	-8.4146795	8.4146795	-0.87314999	1.4078658	7749.1128	3.9908168	3.029206	-218.20663	-2259.8743	51.192299	-8.0221701	8.0221701	-0.28647	721.27795	429.57455	291.70343	702.5282	18.74976	866.02228	586.32385	137.87112	279.69839	0.5955742	0.4044258	0.97400481	0.025995193	1.2006776	0.81289589	489.70392	1.0037477	0.34535831	3.2001145	2.4865861	1.8806175	484.73438
0	Clc1ccc(NN=C2C(=O)NN=C2C(F)(F)F)cc1	214.5	10	0.5	1	5	3.1541259	8.1847162	744	26	6	25	54.612461	2.1844985	6	3	0.11538462	6	26	3	4	0.15384616	17	0	9.8798637	5.309401	5.303812	2.5713673	0	290.63199	19	0	10	1	3	0	4	1	0	0	20	14.043606	6.2151785	8.876029	3.588335	0	0.5023343	5.321928	98	1.8402891	1.7806978	-1.7806978	0.24605274	0.14825472	11.219297	17.061544	0	30.637129	0	12.949531	9.0455017	49.019615	29.581947	0	58.44334	3.8753545	13.566921	0	0.83246696	0.65627468	0.07409627	0.16753304	0.34372532	0.09343677	195.96288	154.48718	17.442276	39.437309	80.913002	21.995033	1.779	-1.78	1.779	-1.78	0.24620573	0.14831461	0.83246696	0.65627468	0.07409627	0.16753304	0.34372532	0.09343677	195.96288	154.48718	17.442276	39.437309	80.913002	21.995033	0.24620573	0.14831461	15.39	6.1854935	3.9861591	12.123375	4.8030062	3.0605929	3.0646656	30.653757	12.866242	6.1565847	3	0	0	2	10	32.409	0	0	18.842079	142.10709	33.048183	0	2.1823001	17.888229	36.420025	23.862217	0	0	33.326015	0	74.073341	0	86.785728	6.4482398	23.862217	78.206352	25.647745	0	24.145582	70.572739	10.772279	39.148643	65.849998	1.0052782	235.40018	289.10602	2.5727601	2.8540568	-188.10516	-959.60455	-67.432823	-9.0991096	9.0991096	-1.50711	56.676624	24.557381	2.5497818	23.514389	0.00026764	-5.3035746	-0.54622972	2.3008666	0.58871406	6.8499484	20.964607	3.2359374	-186.69646	-953.70367	-92.920547	-9.2849102	9.2849102	-1.66456	0.43443045	4178.2832	3.791641	3.3972347	-167.19516	-920.87177	-87.19989	-9.0207596	9.0207596	-1.6877	452.43808	158.67603	293.76205	394.76505	57.673054	282.28464	522.89648	135.08604	240.61183	0.35071322	0.64928675	0.87252831	0.1274717	0.62391883	1.1557305	248.86877	1.3428956	0.009518501	3.1622794	1.664057	0.30852085	216.42188
0	O1C2C(=Cc3ccccc3)c3ccccc3C2C2c3ccccc3C(=Cc3ccccc3)C12	214.5	14	0.5	1	7	3.5001128	9.8290081	2923	59	24	57	62.435631	1.0953619	24	2	0.031746034	24	63	2	4	0.063492067	37	0	18.264654	17.856407	11.756873	11.285469	0	424.543	33	0	32	0	0	0	0	1	0	0	39	21.777445	21.070339	16.382143	15.565646	0	0.37196004	6.2854023	192	1.1617929	1.6829327	-1.6829327	0.054916102	0.21563016	8.5307722	103.64835	0	0	0	0	0	42.178123	220.58827	0	0	0	0	2.503756	0.99336666	0.70279682	0.006633358	0.006633358	0.29720318	0	374.94553	265.27014	2.503756	2.503756	112.17912	0	1.682	-1.683	1.682	-1.683	0.054696791	0.21568628	0.99336666	0.70279682	0.006633358	0.006633358	0.29720318	0	374.94553	265.27014	2.503756	2.503756	112.17912	0	0.054696791	0.21568628	22.216963	9.465066	3.8939967	15.525274	6.5341439	2.6644044	3.0740721	73.125031	28.152967	13.291973	1	0	0	0	32	2.503756	0	0	0	355.17233	0	0	7.4298	0	0	23.937187	0	19.113449	0	8.8215923	323.94846	35.286369	0	13.5653	10.999887	0	0	40.872341	6.37115	317.57733	35.286369	0	9.2299995	0.67775631	377.44928	626.39471	7.9000001	1.3780639	-205.63205	-1884.5747	176.59978	-8.7236996	8.7236996	-0.21373001	183.7011	90.744781	1.967369	69.416702	0.32143369	-2.3148165	-2.8187366	8.6397552	0.13705496	17.39716	67.449333	1.116721	-205.83589	-1862.8953	158.58466	-8.7736902	8.7736902	-0.26190001	0.45633471	7172.2456	4.1102357	1.3358881	-192.93683	-1858.9775	165.05772	-8.8710604	8.8710604	-0.33456999	669.8327	379.54935	290.28336	668.77423	1.0584667	638.40198	488.54688	89.265984	149.8551	0.56663305	0.43336695	0.99841982	0.001580196	0.95307678	0.72935659	461.2211	0.96023291	0.088875547	3.2950499	2.8990541	0.98232037	442.125
0	O=[N+]([O-])c1ccc(cc1)C=C1N=C(OC1=O)c1ccccc1	214.5	13	0.46153846	0.85714287	7	3.4557798	8.5882282	1171	31	12	32	52.78072	1.6493975	10	3	0.088235296	12	34	4	4	0.11764706	18	0	11.300923	8.7735023	6.4577422	4.809401	0	294.26599	22	0	16	0	0	0	2	4	0	0	24	15.526733	10.53517	10.63103	6.932653	0	0.46637034	5.5849624	114	1.4543576	1.6707836	-1.6707836	0.19069634	0.15461582	26.718348	46.681892	6.6995511	12.949531	0	6.6995511	14.708499	38.973251	61.274521	0	0	5.6825762	50.001724	0	0.71488404	0.57669437	0.20594111	0.28511599	0.42330563	0.079174876	193.29709	155.93207	55.684299	77.092354	114.45737	21.408051	1.673	-1.67	1.673	-1.67	0.19067544	0.15449102	0.71488404	0.57669437	0.20594111	0.28511599	0.42330563	0.079174876	193.29709	155.93207	55.684299	77.092354	114.45737	21.408051	0.19067544	0.15449102	16.84375	7.7134986	4.3083901	11.113024	4.9781899	2.736289	2.5146704	40.235931	16.382071	7.9020095	2	0	0	0	13	19.249496	0	0	0	166.53006	77.491936	0	2.9393001	0	19.645681	34.862103	50.935009	6.37115	19.542276	0	158.78867	17.643185	2.7567475	8.0144396	41.94772	16.78553	50.935009	9.1278973	2.7567475	158.78867	30.203249	0	84.480003	0.80190885	270.38943	366.95691	3.881	7.4623189	-168.07022	-1002.5247	39.65871	-9.6459303	9.6459303	-1.70205	65.518089	17.446936	-0.91472757	39.164364	0.024690399	-6.8763275	0.4264746	3.4077768	0.40238786	5.0478477	40.07909	7.5707421	-168.42224	-999.14331	24.22172	-9.5385504	9.5385504	-1.68485	1.4281785	5789.564	4.4356055	7.1018758	-153.68001	-979.6051	7.9459901	-9.6637402	9.6637402	-1.73814	522.28821	274.4216	247.86661	372.04694	150.24127	459.10736	413.93726	26.554996	45.170109	0.5254218	0.4745782	0.7123403	0.2876597	0.87903064	0.79254562	293.31735	1.1268488	0.026511533	4.4141912	1.2587299	0.71873462	261.14062
0	s1c(N=Nc2ccc(OC)cc2)c([nH0]c1C(=NNc1ccc(F)cc1)C#N)C	214.5	18	0.5	1	9	3.8537028	9.2847795	2453	39	17	43	78.50563	1.8257123	15	9	0.2	17	45	2	11	0.24444444	25	1	15.865828	11.118802	8.9340811	4.8927345	0	394.43399	28	0	19	0	1	0	6	1	0	1	30	19.93251	12.982763	13.58405	6.9182515	0	0.38983503	5.9068904	140	1.3782916	1.9496361	-1.9496361	0.10570478	0.17844905	44.493366	86.12809	29.320351	15.318564	19.760618	0	0	116.78691	0	0	49.880962	11.908636	5.6825762	2.503756	0.89560694	0.48918477	0.052634414	0.10439306	0.5108152	0.051758654	341.92825	186.76283	20.094967	39.855587	195.021	19.760618	1.948	-1.951	1.948	-1.951	0.10574949	0.17837007	0.89560694	0.48918477	0.052634414	0.10439306	0.5108152	0.051758654	341.92825	186.76283	20.094967	39.855587	195.021	19.760618	0.10574949	0.17837007	22.68	11.4075	6.7600002	16.1012	7.9873466	4.6868162	4.5930667	54.300896	25.757105	10.773787	5	0	0	1	14	51.688183	0	0	9.4210396	252.52444	55.111706	0	5.6257038	10.999887	37.430504	0	47.661102	3.6863215	85.372887	0	150.26649	0	91.250313	10.68407	0	123.79391	0	25.531496	33.452316	141.14548	2.7567475	99.987572	95.019997	0.80396634	381.78384	490.61008	4.4510002	2.4656117	-211.42502	-1400.4652	133.6431	-8.67064	8.67064	-1.5359	75.286217	19.875868	-0.91978478	44.515202	0.010896113	-2.7473924	0.027255597	3.663583	0.45692378	7.1934161	45.434986	2.3720963	-212.93709	-1400.844	91.74147	-8.9197102	8.9197102	-1.7044899	0.47131315	11716.646	5.4502258	2.456233	-189.51132	-1359.2073	128.8381	-8.9706602	8.9706602	-1.79308	688.93341	417.23746	271.69595	599.35779	89.5756	812.77856	530.0788	145.5415	282.69974	0.60562813	0.39437187	0.86997932	0.13002069	1.1797636	0.76941949	401.37543	1.0973647	0.018855873	5.4772277	2.2288265	0.75211477	359.4375
0	FC(F)(F)C1=NC2=NC(C)=CC(=O)N2N1	214.5	7	0.42857143	0.75	4	2.6257648	7.5259624	340	22	0	20	42.42255	2.1211274	5	2	0.095238097	0	21	4	2	0.095238097	17	0	7.461133	4.0773501	3.9136686	1.3273503	1	218.138	15	0	7	0	3	0	4	1	0	0	16	11.215178	4.5165076	6.8760285	1.6825219	0	0.59002918	5	82	2.0728867	1.6304953	-1.6304953	0.27709731	0.16394198	31.750612	4.2653861	0	8.6190128	11.190562	28.631105	9.0455017	18.747677	0	0	41.408482	5.6825762	17.442276	0	0.59276658	0.47109124	0.1308091	0.40723339	0.52890879	0.27642429	104.79118	83.281013	23.124851	71.99202	93.502182	48.867168	1.6289999	-1.63	1.6289999	-1.63	0.27747083	0.16380368	0.59276658	0.47109124	0.1308091	0.40723339	0.52890879	0.27642429	104.79118	83.281013	23.124851	71.99202	93.502182	48.867168	0.27747083	0.16380368	11.484375	3.7855999	2.24	7.904047	2.5282423	1.4593148	1.3322232	22.526964	13.993035	4.2548609	3	0	0	1	6	24.932074	0	0	9.4210396	89.98835	46.521217	0	0.56739998	17.888229	20.247105	23.862217	0	0	36.327808	0	17.643185	0	78.206352	4.4663701	23.862217	81.453194	25.647745	2.7567475	0	17.643185	9.4857969	33.326015	57.060001	1.0188899	176.78319	214.0938	0.75476003	1.2823658	-154.62703	-714.08057	-61.983582	-9.38801	9.38801	-1.33082	42.587223	25.233881	2.8707886	15.594199	0.000437471	-4.3169985	-0.80270773	1.5386034	0.42940152	1.0228103	12.723411	2.0312405	-154.10492	-715.4599	-108.90402	-9.5130301	9.5130301	-1.51081	0.62692189	1784.8951	2.8604918	2.0416329	-137.41736	-680.83112	-110.51987	-9.35322	9.35322	-1.5628099	360.21494	163.4281	196.78683	263.65479	96.56015	266.22437	320.76254	33.358738	54.53817	0.45369607	0.54630393	0.73193741	0.26806259	0.73907089	0.89047539	187.83601	1.325815	0.025430264	2.7908678	1.2882832	0.44505605	164.53125
0	S=C1SC(=Cc2ccc(O)c(OC)c2)C(=O)N1CNc1cccc([N+](=O)[O-])c1	214.5	15	0.46666667	0.875	8	3.7214789	9.297308	2304	43	12	43	81.302849	1.8907639	15	8	0.17777778	12	45	4	9	0.2	29	0	16.250032	10.325909	9.2197218	4.3867512	0	417.466	28	0	18	0	0	0	3	5	0	2	30	20.258783	11.982763	13.384249	6.2491498	0	0.38983503	5.9068904	144	1.4694606	2.3895879	-2.3895879	0.11408392	0.1495105	66.858688	81.345993	56.920563	0	10.324173	19.649082	0	51.228157	44.270424	0	0	0	47.634861	10.271297	0.77380008	0.39486089	0.14904936	0.22619994	0.60513908	0.077150591	300.62381	153.40474	57.906155	87.87941	235.0985	29.973255	2.3870001	-2.388	2.3870001	-2.388	0.1143695	0.14949749	0.77380008	0.39486089	0.14904936	0.22619994	0.60513908	0.077150591	300.62381	153.40474	57.906155	87.87941	235.0985	29.973255	0.1143695	0.14949749	22.68	10.346939	5.7956104	18.617395	8.4278412	4.6946559	5.6037302	54.791897	26.588104	10.753572	3	0	0	2	14	44.951431	0	0	5.6825762	217.09869	90.35215	13.566921	3.1238	36.385113	33.479465	23.862217	68.945755	3.185575	36.934601	0	123.50229	17.643185	93.411919	11.12589	30.947832	39.50943	50.935009	15.223166	23.524246	123.50229	40.91272	112.79544	139.71001	0.85896242	388.50323	486.01196	3.5940001	7.1136632	-221.9017	-1515.9553	6.39849	-9.0243397	9.0243397	-1.66828	89.08242	22.745424	-1.750113	52.298347	0.04408481	-11.244426	0.97227663	3.8772242	0.75223798	9.1450605	54.048462	7.0085878	-225.3846	-1508.5466	-4.2652202	-9.2354898	9.2354898	-1.44102	0.70128506	11406.213	5.2270923	6.9940305	-203.18578	-1479.0389	-5.5304098	-9.2708197	9.2708197	-2.0887699	664.65234	421.36664	243.28571	496.81018	167.84215	1005.8022	580.96625	178.08095	424.83594	0.63396549	0.36603451	0.74747378	0.25252622	1.5132756	0.87409043	399.26334	1.1738423	0.043164011	5.3119226	1.4582744	1.1036024	355.64062
0	O(C)c1ccc(cc1)C=Nc1ccc(cc1)c1ccc(N=Nc2ccccc2)cc1	214.5	21	0.47619048	0.90909094	11	4.1082821	9.447114	3263	42	24	51	70.088707	1.3742883	21	7	0.12962963	24	54	2	9	0.16666667	28	0	16.642195	14.892304	9.6548519	7.9134603	0	391.474	30	0	26	0	0	0	3	1	0	0	33	20.597801	17.769375	14.797157	11.457058	0	0.37824166	6.044394	152	1.0653536	1.7049396	-1.7049396	0.050560951	0.20406114	41.743572	118.13028	0	0	0	0	0	104.66485	110.29414	18.842079	0	0	5.6825762	2.503756	0.97962898	0.60216653	0.020371042	0.020371042	0.39783347	0	393.67493	241.9874	8.1863317	8.1863317	159.87386	0	1.7029999	-1.7079999	1.7029999	-1.7079999	0.050499119	0.20374708	0.97962898	0.60216653	0.020371042	0.020371042	0.39783347	0	393.67493	241.9874	8.1863317	8.1863317	159.87386	0	0.050499119	0.20374708	23.168043	12.296376	7.2592592	15.350222	8.0207996	4.6828885	4.1040349	63.864655	27.513348	12.1607	3	0	0	0	22	24.524654	0	0	0	331.32797	31.060928	0	7.5282001	10.999887	0	17.214357	0	3.185575	85.495415	0	306.3053	0	13.513671	12.2744	0	61.111431	0	8.4290028	14.641393	299.93414	0	52.598225	46.310001	0.69072676	401.86124	566.75671	7.46	3.0662699	-197.52148	-1423.5599	145.09602	-8.8105602	8.8105602	-0.49827	98.551071	9.2192879	-1.7484651	69.187111	0.027555192	-1.1720605	0.12055697	6.1155767	0.63348085	13.880983	70.935577	3.024509	-197.7809	-1417.3389	116.82433	-8.8454304	8.8454304	-0.50462002	0.62613684	17562.252	6.6978998	2.6685276	-181.28714	-1396.3253	127.02811	-8.9307899	8.9307899	-0.57743001	752.80206	445.00037	307.80173	736.90454	15.897561	757.83557	525.72534	137.19862	232.11024	0.59112531	0.40887469	0.97888213	0.021117849	1.0066863	0.698358	442.03244	0.98090732	0.020044275	6.9089093	1.223869	0.97814822	399.09375
0	O=C(Oc1ccc2cc(OC(=O)C)ccc2c1)C	215	11	0.45454547	0.83333331	6	3.2011561	8.00278	659	24	10	30	42.884197	1.4294733	12	6	0.19354838	11	31	2	6	0.19354838	18	0	10.097095	8.4641018	5.4508128	4.2260675	1	244.24599	18	0	14	0	0	0	0	4	0	0	19	13.120955	9.7067423	8.5417137	5.7540202	0	0.52150291	5.2479277	90	1.8098612	1.3267815	-1.3267815	0.1989747	0.20946154	63.087669	42.509354	0	0	0	29.416998	0	53.436695	24.509808	0	0	0	32.141354	0	0.74884588	0.44915143	0.13113467	0.25115415	0.5508486	0.12001947	183.54353	110.08786	32.141354	61.558353	135.01402	29.416998	1.326	-1.324	1.326	-1.324	0.19909503	0.20996979	0.74884588	0.44915143	0.13113467	0.25115415	0.5508486	0.12001947	183.54353	110.08786	32.141354	61.558353	135.01402	29.416998	0.19909503	0.20996979	14.409972	6.43787	4.2666669	10.168867	4.4408741	2.89379	2.5088143	35.849518	18.866484	6.7157359	2	0	0	0	10	27.133842	0	0	0	158.08495	51.341549	0	2.6903999	21.999775	15.490929	47.724434	0	0	0	0	111.00504	0	77.138885	6.6566	47.724434	21.999775	0	10.486856	5.1459289	105.85911	15.490929	66.652031	52.599998	0.75785881	245.10188	322.2843	3.0680001	6.2021527	-140.4332	-804.04321	-108.62092	-9.0637197	9.0637197	-0.80958003	56.520035	13.448153	-5.0867004	31.041887	0.043100715	-0.21895634	-0.20485401	4.1062202	0.074127212	8.0855274	36.12859	5.6764064	-140.83365	-795.57043	-119.06896	-8.9413404	8.9413404	-0.87449002	0.92238486	3285.0044	3.667366	5.8878565	-130.86879	-790.18323	-121.25312	-9.1296101	9.1296101	-0.86027998	467.46048	294.89615	172.56435	357.91425	109.54623	391.03229	228.47519	122.33179	162.55708	0.63084722	0.36915281	0.76565671	0.23434329	0.83650339	0.4887583	262.7258	1.0507323	0.046426516	3.6542716	1.3094332	0.78737903	232.45312
0	s1c2ccccc2[nH0]c1C1=C(OC(C)=C(C(=O)OCC)C1c1ccc(N(C)C)cc1)N	215	12	0.5	1	6	3.3731527	9.6646757	2463	54	15	56	89.566597	1.5994035	25	11	0.18644068	16	59	3	11	0.18644068	40	0	18.824526	14.903259	10.905689	6.7218494	0	435.548	31	0	24	0	0	0	3	3	0	1	34	22.120592	16.714813	14.901086	8.9006138	0	0.36875206	6.0874629	166	1.5905154	2.2728269	-2.2728269	0.12885851	0.13721535	73.033722	74.971764	30.187557	19.760618	0	14.708499	0	127.13058	61.274521	0	0	0	25.900616	5.0075121	0.89439994	0.50769842	0.071550667	0.10560006	0.49230155	0.034049392	386.35876	219.31323	30.908129	45.616627	212.66216	14.708499	2.2709999	-2.2709999	2.2709999	-2.2709999	0.12901805	0.13738441	0.89439994	0.50769842	0.071550667	0.10560006	0.49230155	0.034049392	386.35876	219.31323	30.908129	45.616627	212.66216	14.708499	0.12901805	0.13738441	24.134949	10.508121	5.0865054	18.988392	8.1971531	3.9431479	5.0209918	67.515823	37.040176	12.419132	2	0	0	1	19	19.249496	0	0	17.742489	307.92163	63.198776	0	4.6406999	36.0215	24.530994	45.861992	20.926258	4.115149	79.037979	4.4107962	147.22098	0	100.68646	12.46554	45.861992	16.78553	3.1243138	21.769548	41.729439	141.14548	28.671722	163.72409	77.68	0.74540693	431.9754	584.30902	4.401	2.4161375	-225.11624	-1943.3735	1.99692	-7.85144	7.85144	-0.35021001	87.707626	24.940126	-4.7004247	53.19772	0.18771742	-3.9558091	-1.0130645	6.4817414	0.75662869	3.9133866	57.898144	1.8788321	-227.1133	-1930.2388	-16.661539	-8.2146301	8.2146301	-0.61601001	0.45249063	6979.1021	4.002965	1.920444	-207.3215	-1906.7778	-14.45597	-8.2237196	8.2237196	-0.67729002	704.04126	481.99197	222.04929	658.14844	45.892796	1094.6038	504.27393	259.94269	590.3299	0.68460757	0.31539243	0.93481517	0.065184809	1.5547438	0.7162562	462.60837	1.019161	0.34353232	3.1094043	2.7931135	1.8224726	427.35938
0	BrC(Cc1ccccc1)CC1(C(=O)C2(C)CCC1C2(C)C)C1(CC(Br)Cc2ccccc2)C(=O)C2(C)CCC1C2(C)C	215	15	0.46666667	0.875	8	3.490531	10.562604	4991	91	12	90	112.76733	1.2529703	48	15	0.15789473	12	95	2	15	0.15789473	81	0	29.484177	24.739758	17.972914	15.296878	1	696.60797	42	2	38	0	0	0	0	2	0	0	47	30.346724	26.346724	19.681995	17.372595	0	0.3002032	6.5545888	250	1.4597496	2.1442504	-2.1442504	0.068576619	0.13812649	162.08467	42.653858	16.917038	0	0	0	0	74.027588	322.28479	0	0	0	27.133842	0	0.95793867	0.65640217	0.042061333	0.042061333	0.3435978	0	617.96796	423.44623	27.133842	27.133842	221.65556	0	2.1500001	-2.1500001	2.1500001	-2.1500001	0.068372093	0.13767442	0.95793867	0.65640217	0.042061333	0.042061333	0.3435978	0	617.96796	423.44623	27.133842	27.133842	221.65556	0	0.068372093	0.13767442	31.961069	10.78238	4.2620039	30.586496	10.307326	4.0711179	7.5063095	106.59007	56.969936	17.881779	2	0	0	0	38	27.133842	0	0	0	561.59186	16.917038	0	9.8021402	0	11.375222	56.285084	0	15.192742	37.736813	0	176.43184	113.21043	291.86429	17.906	47.724434	0	8.8215923	14.931801	0	327.37909	11.375222	291.86429	34.139999	0.78824025	645.10181	883.75085	9.3079996	6.1421871	-297.966	-3552.3699	25.509001	-9.17033	9.17033	0.09736	475.08929	248.79811	0.14371869	130.60704	0.12525301	-3.9724624	0.34293938	65.569397	0.25628221	29.699171	130.4528	7.0880246	-297.86102	-3451.2869	191.27408	-6.9331102	6.9331102	-2.85776	1.0718744	13700.54	4.4348059	6.6702232	-283.41351	-3507.2649	-3.2417901	-9.3239498	9.3239498	-0.40842	810.30865	447.94427	362.36435	791.6955	18.613142	963.08014	779.08337	85.579903	183.9968	0.55280697	0.44719303	0.97702956	0.022970436	1.188535	0.961465	616.30054	1.0949727	0.198677	3.8286219	2.2292521	1.7065392	636.1875
0	O=C1Oc2ccccc2c2[nH0]c(C)c(cc12)C(=O)OC	215	10	0.5	1	5	2.9758973	8.3676529	745	36	12	31	48.922977	1.5781606	11	4	0.12121212	12	33	2	4	0.12121212	19	0	10.966958	8.8867512	6.0307832	4.1547008	0	269.25598	20	0	15	0	0	0	1	4	0	0	22	14.275657	10.154336	9.6133919	5.7103434	0	0.49991596	5.4594316	108	1.7725521	1.6105571	-1.6105571	0.18682203	0.19540729	40.002354	60.397789	0	0	0	14.708499	14.708499	43.257484	36.764713	0	0	0	35.320175	2.503756	0.72849858	0.47583207	0.15272321	0.27150142	0.52416795	0.11877821	180.42235	117.84613	37.823929	67.240929	129.81714	29.416998	1.61	-1.61	1.61	-1.61	0.18695652	0.19565217	0.72849858	0.47583207	0.15272321	0.27150142	0.52416795	0.11877821	180.42235	117.84613	37.823929	67.240929	129.81714	29.416998	0.18695652	0.19565217	14.917356	6.0117188	2.72	10.073756	3.9674389	1.7649697	1.9983506	38.042725	19.093277	7.2481036	3	0	0	0	10	32.816418	0	0	0	150.73497	56.282131	0	2.37622	10.999887	32.276459	10.999887	0	56.852329	35.383869	0	94.158241	0	38.569443	7.0707998	58.724319	27.785418	0	14.371325	5.9423227	88.215919	15.490929	68.709885	65.489998	0.78667873	247.66327	342.26932	2.4530001	4.6806998	-154.35703	-943.71161	-90.485229	-9.53088	9.53088	-1.41839	70.67485	19.962273	-1.249898	42.92786	0.07950671	-3.5113497	0.39497375	3.4600172	0.61227119	3.8502202	44.177757	4.4908271	-154.7412	-938.36584	-107.65119	-9.3719101	9.3719101	-1.4593101	0.64798731	3145.9575	3.4181705	4.3362789	-142.36688	-924.10858	-105.83894	-9.5394001	9.5394001	-1.4402699	469.25699	290.58539	178.6716	367.03128	102.22569	467.84247	287.66129	111.91378	180.1812	0.61924571	0.38075426	0.78215414	0.21784587	0.99698561	0.6130144	268.7663	1.0910025	0.018721404	3.5415452	1.6670647	0.48457608	246.79688
0	O=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1ccc(O)c(O)c1	215	13	0.46153846	0.85714287	7	3.4276683	9.1198139	1692	41	12	44	70.836075	1.6099108	18	8	0.17391305	12	46	3	8	0.17391305	31	0	14.022431	10.903259	7.9665575	5.5796213	0	354.362	26	0	19	0	0	0	2	5	0	0	28	18.681435	12.560114	12.452397	7.6017551	0	0.41210872	5.8073549	134	1.6271856	2.6336725	-2.6336725	0.12188274	0.13565642	19.495708	67.225037	16.917038	17.238026	20.648346	14.708499	17.440542	47.674564	73.529427	0	0	13.566921	13.566921	18.312618	0.71132231	0.48968226	0.13353895	0.28867769	0.51031774	0.15513876	242.0798	166.65045	45.446461	98.243851	173.6732	52.797386	2.6340001	-2.632	2.6340001	-2.632	0.12186788	0.1356383	0.71132231	0.48968226	0.13353895	0.28867769	0.51031774	0.15513876	242.0798	166.65045	45.446461	98.243851	173.6732	52.797386	0.12186788	0.1356383	20.727041	9.4674559	5.2992001	15.334712	6.9134941	3.8336127	4.0775552	51.652275	24.829725	9.508647	4	0	0	4	14	27.133842	0	0	11.365152	191.26006	58.269386	27.133842	2.8310001	86.791954	12.57542	34.862103	0	6.37115	5.9423227	0	141.14548	3.9819686	88.601349	9.3434	58.724319	50.770454	36.0215	26.782297	0	162.07173	12.57542	33.326015	107.89	0.77424359	340.32364	457.68799	2.5899999	3.5906603	-203.62201	-1454.922	-127.08967	-8.8456602	8.8456602	-0.13146999	63.801319	7.9632945	-3.438009	43.322865	0.041401662	-8.9113197	0.29129627	4.0479698	3.5020025	8.1344929	46.760876	3.4691973	-204.1907	-1446.1021	-144.80647	-8.6575403	8.6575403	-0.18906	0.73897356	6062.0259	4.1360455	3.1271555	-187.3766	-1428.5856	-142.48103	-8.9324503	8.9324503	-0.22237	606.95648	361.6824	245.27411	435.23471	171.72177	952.67145	645.56146	116.40829	307.10999	0.59589511	0.40410492	0.71707731	0.28292271	1.5695877	1.0636041	367.73099	1.100877	0.11440361	3.6956222	2.0196965	1.2499926	321.89062
0	Clc1ccc(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)cc1	215	12	0.5	1	6	3.3539572	8.608161	1122	33	15	34	54.344547	1.598369	12	5	0.1388889	16	36	1	6	0.16666667	18	1	12.54155	9.1188021	6.9781256	4.1487174	0	309.75998	22	0	16	1	0	0	5	0	0	0	24	15.526733	10.828063	10.685872	6.0244045	0	0.46637034	5.5849624	114	1.5112351	1.539716	-1.539716	0.12777664	0.21099833	47.254147	47.52219	20.299505	26.509127	0	0	0	73.529427	54.091755	0	31.038883	5.6825762	0	0	0.98142511	0.53719455	0.018574905	0.018574905	0.46280548	0	300.24503	164.34264	5.6825762	5.6825762	141.58496	0	1.541	-1.541	1.541	-1.541	0.12783906	0.21090201	0.98142511	0.53719455	0.018574905	0.018574905	0.46280548	0	300.24503	164.34264	5.6825762	5.6825762	141.58496	0	0.12783906	0.21090201	16.84375	7.7134986	3.9256198	11.858095	5.3314066	2.6772456	2.8736513	43.841515	18.158484	8.6481514	3	0	0	1	12	32.846104	0	0	9.4210396	214.76862	37.988766	0	3.9519839	0	39.329597	0	47.661102	2.3279202	16.663008	0	148.93436	0	74.802582	8.8559704	0	66.406982	0	18.929667	28.433857	141.14548	2.7567475	72.04583	66	0.78044242	305.92761	396.90308	3.6170001	1.9624223	-156.88313	-990.59058	176.70523	-8.5158997	8.5158997	-0.93071002	63.703041	12.514513	4.2925997	44.115707	0.004017052	-2.3348253	0.21049534	3.2881927	0.43022031	3.5701132	39.823109	3.2938035	-156.20546	-987.68524	140.13844	-8.7720299	8.7720299	-1.02377	0.49094781	6088.2544	4.4333673	2.3735244	-138.97627	-961.64789	147.15038	-8.6708097	8.6708097	-1.11509	550.07794	278.67804	271.3999	539.43738	10.640542	429.44284	418.22726	7.2781167	11.215578	0.50661552	0.49338448	0.98065633	0.019343698	0.78069454	0.76030546	317.62439	1.0625845	0.003348142	4.0533509	1.9372419	0.2345396	291.51562
0	Brc1oc(cc1)C=C1C(=O)NC(=S)NC1=O	215	9	0.44444445	0.80000001	5	2.8878303	7.6943154	442	21	5	21	45.344814	2.1592767	5	1	0.045454547	5	22	4	2	0.090909094	13	0	10.145501	4.7320509	5.3988833	1.9880339	0	301.12	16	1	9	0	0	0	2	3	0	1	17	11.706742	5.585422	7.5585508	2.7996597	0	0.56510133	5.0874629	82	1.893005	1.6529757	-1.6529757	0.15852055	0.27152079	0	25.962782	42.051571	25.740213	0	25.899061	0	80.389565	0	0	0	0	27.133842	2.7775381	0.75729799	0.47966406	0.13007517	0.24270204	0.52033597	0.11262687	174.14413	110.30094	29.911381	55.81044	119.65363	25.899061	1.652	-1.653	1.652	-1.653	0.15859564	0.27162734	0.75729799	0.47966406	0.13007517	0.24270204	0.52033597	0.11262687	174.14413	110.30094	29.911381	55.81044	119.65363	25.899061	0.15859564	0.27162734	12.456747	5.1041665	3.0297265	11.161291	4.537684	2.6776845	3.165401	29.729965	13.048035	6.3033161	3	0	0	2	5	58.518353	0	0	11.365152	93.258873	58.530151	0	0.8017	36.0215	10.802089	47.724434	0	5.4488211	12.692922	0	40.604717	17.643185	91.146126	6.3993402	57.231777	0	36.0215	8.6343956	5.3183503	35.286369	28.445272	91.146126	103.43	1.085525	229.95457	277.39572	0.46799999	4.0976877	-136.21773	-693.88733	-4.6213298	-9.3060999	9.3060999	-1.8474	23.86636	10.301258	-7.6599846	5.8582616	0.11936828	-7.9070821	-0.47910702	0.86051917	0.47736651	7.2060604	13.518247	4.4534621	-137.75356	-692.63177	-37.612541	-9.4420404	9.4420404	-1.72604	0.37546548	3876.9016	3.5881665	5.1014223	-125.14285	-673.94232	-13.97295	-9.3120298	9.3120298	-2.0555	441.02335	228.74535	212.27798	348.47354	92.549789	377.88733	350.89551	16.467358	26.991798	0.51866949	0.48133051	0.79014766	0.20985237	0.85684198	0.79563934	241.19922	1.4246825	0.035785448	2.8557322	1.4109298	0.54022002	211.35938
0	Fc1ccc(NN=C(C#N)C2=NC(=O)C=3C=CC=CC=3=N2)cc1	215	13	0.46153846	0.85714287	7	3.4254341	8.7361698	1280	35	6	32	55.861034	1.7456573	9	4	0.11764706	6	34	7	5	0.14705883	20	1	11.69387	8.6188021	6.6070714	4.3987174	0	306.28	23	0	16	0	1	0	5	1	0	0	25	16.233841	10.405413	11.169035	6.357738	0	0.45137304	5.643856	118	1.4999541	1.7375003	-1.7375003	0.1657059	0.15222132	6.6995511	36.331627	29.320351	15.318564	11.190562	12.949531	0	73.529427	31.209358	0	42.404037	11.908636	13.566921	0	0.82556021	0.60689539	0.089567505	0.17443976	0.39310464	0.084872253	234.81291	172.61838	25.475557	49.61565	111.81019	24.140093	1.737	-1.738	1.737	-1.738	0.1658031	0.15189873	0.82556021	0.60689539	0.089567505	0.17443976	0.39310464	0.084872253	234.81291	172.61838	25.475557	49.61565	111.81019	24.140093	0.1658031	0.15189873	17.811199	8.3927336	4.5454545	11.251835	5.1794019	2.7555039	2.5338163	41.020138	15.959863	8.2054958	5	0	0	1	12	52.095604	0	0	9.4210396	169.90549	44.238747	0	2.542484	0	29.763206	23.862217	47.661102	0	53.41964	0	150.26649	0	17.716862	8.5387697	23.862217	96.253532	0	19.787321	29.765995	141.14548	11.874978	0	89.970001	0.80649221	284.42856	379.76807	3.2650001	5.4374247	-173.7623	-1042.2178	133.47079	-8.8531599	9.1796398	-6.2765598	110.67958	16.160379	1.8514851	47.542915	0.0145817	-6.5476236	-0.589414	41.044384	38.177464	6.5067358	45.691433	5.7311416	-173.68599	-1041.7559	93.344917	-9.00354	9.15518	-6.2287698	0.52976936	5548.8374	4.2563925	5.8388662	-154.9993	-1009.5367	108.18413	-9.0202703	9.2349005	-6.31288	545.57928	245.76945	299.80984	455.64551	89.933777	426.90152	521.06946	54.040382	94.167953	0.45047432	0.54952568	0.83515912	0.16484091	0.78247386	0.95507562	304.58429	1.1415048	0.058130208	4.1104584	1.5975066	0.99104005	268.3125
0	O=C(O)c1ccc(NN=C(C(=O)C)C(=O)C)cc1	215	10	0.5	1	5	3.2117403	8.0095797	691	24	6	30	51.167618	1.7055873	12	8	0.26666668	6	30	4	9	0.30000001	20	0	9.9285736	7.309401	5.1045599	3.5713673	0	248.23799	18	0	12	0	0	0	2	4	0	0	18	13.706742	8.2925291	8.4135914	4.7876935	0	0.50325835	5.1699252	84	2.2979226	1.7160504	-1.7160504	0.16971354	0.1908391	71.995766	17.061544	0	32.235603	10.324173	14.708499	0	49.019615	0	0	13.296394	0	40.700764	7.7675405	0.71412623	0.43088311	0.18851201	0.28587377	0.56911689	0.097361758	183.60892	110.78431	48.468304	73.500977	146.32558	25.032671	1.716	-1.714	1.716	-1.714	0.16958041	0.1907818	0.71412623	0.43088311	0.18851201	0.28587377	0.56911689	0.097361758	183.60892	110.78431	48.468304	73.500977	146.32558	25.032671	0.16958041	0.1907818	16.055555	7.5555553	5.2674899	11.154686	5.1255856	3.5105848	3.1763499	34.529514	16.652485	6.5173163	5	0	0	3	7	36.554882	0	0	9.4210396	124.25941	45.024639	27.133842	1.3307	0	39.765663	47.724434	25.385227	27.047791	16.663008	0	70.572739	0	69.408775	6.5820999	71.586647	16.663008	25.385227	3.185575	20.644976	70.572739	21.877434	66.652031	95.830002	0.79453784	257.10989	312.43066	0.98199999	4.2526269	-147.25587	-820.00781	-88.352051	-9.3138399	9.3138399	-1.09721	51.498787	10.61452	-0.48216981	27.760899	0.055565313	-4.897439	0.37754497	1.6106673	1.7159072	11.079589	28.243069	5.2116113	-147.68892	-815.26245	-95.456451	-9.4212103	9.4212103	-0.87943	0.63314134	3539.5881	3.7760892	4.6332331	-134.63724	-802.1911	-101.77941	-9.2753801	9.2753801	-1.1154701	474.74469	248.95985	179.19499	324.25354	150.49115	427.21512	307.1402	69.764862	120.07489	0.52440786	0.37745547	0.68300617	0.31699383	0.89988387	0.64695871	264.96515	1.0896592	0.054171022	3.4984531	1.599129	0.81425339	227.8125
0	ClC=1C(=O)N2NC(=NC2=NC=1C)C(F)(F)F	215	7	0.42857143	0.75	4	2.6719902	7.7180448	402	26	0	20	46.032188	2.3016095	4	2	0.095238097	0	21	4	2	0.095238097	17	0	8.5176764	4	4.403265	1.25	1	252.58299	16	0	7	1	3	0	4	1	0	0	17	12.085422	4.3867512	7.3035488	1.5326921	0	0.56510133	5.0874629	88	2.1162205	1.7007445	-1.7007445	0.26565182	0.15714964	12.796158	6.6995511	4.5197463	8.6190128	11.190562	28.631105	9.0455017	18.747677	29.581947	0	41.408482	5.6825762	17.442276	0	0.62960321	0.5806765	0.11897667	0.37039679	0.41932347	0.25142011	122.37257	112.86296	23.124851	71.99202	81.50164	48.867168	1.7	-1.7	1.7	-1.7	0.26588234	0.15705882	0.62960321	0.5806765	0.11897667	0.37039679	0.41932347	0.25142011	122.37257	112.86296	23.124851	71.99202	81.50164	48.867168	0.26588234	0.15705882	12.456747	4.0329218	2.2041523	9.7100315	3.0869164	1.6641309	1.8733785	24.040173	13.319828	4.7335086	3	0	0	1	7	24.932074	0	0	9.4210396	108.28156	46.521217	0	1.1339	17.888229	20.247105	23.862217	0	0	39.828415	0	0	0	117.355	4.9459701	23.862217	81.453194	25.647745	6.2573543	0	0	9.4857969	72.474655	57.060001	1.0979495	194.36459	230.04973	1.42576	0.70525455	-170.23351	-794.8457	-64.171967	-9.3183002	9.3183002	-1.51649	48.802319	26.57077	5.0112162	19.676296	0.000579086	-3.6301718	-0.6092217	2.1407683	0.44530794	1.0231287	14.66508	1.045276	-168.86287	-794.42224	-111.62366	-9.6574802	9.6574802	-1.77755	0.4679133	2497.3384	3.1443918	1.6072539	-150.48245	-758.67194	-114.42872	-9.1754599	9.1754599	-1.68663	377.99261	130.47981	247.51279	288.52338	89.469223	221.81569	420.77173	117.03297	198.95605	0.34519145	0.65480852	0.76330429	0.23669569	0.58682549	1.1131746	204.69608	1.4021435	0.024998372	2.8133395	1.3350176	0.44481355	180.14062
0	[S+2]([O-])([O-])(O)O.O=C1c2ccccc2[N+]([O-])=C1c1[nH0]cccc1.O=C1c2ccccc2[N+]([O-])=C1c1[nH0]cccc1	215	8	0.875	7	1	2.7446692	8.942873	962	56	24	57	103.20465	1.8106079	18	4	0.06666667	24	60	4	4	0.06666667	32	0	20.595121	14.237604	12.458931	7.7320509	0	546.51599	39	0	26	0	0	0	4	8	0	1	42	28.156126	17.087212	18.575388	11.116157	0	0.30819827	6.3923173	204	0.00000000722	3.7098846	-3.7098846	0.076578967	0.14803691	58.00164	72.663254	34.047447	0	13.399102	46.828907	0	73.529427	105.54594	0	0	31.782915	27.133842	33.931049	0.69191575	0.54727942	0.18686782	0.30808422	0.45272058	0.12121641	343.78772	271.92319	92.847801	153.07582	224.94035	60.228012	3.7090001	-3.71	3.7090001	-3.71	0.076570503	0.14797844	0.69191575	0.54727942	0.18686782	0.30808422	0.45272058	0.12121641	343.78772	271.92319	92.847801	153.07582	224.94035	60.228012	0.076570503	0.14797844	31.925171	14.450556	8.0946741	23.137547	10.377861	5.7753091	6.156878	71.478271	33.945724	13.987903	10	0	0	2	18	104.44656	0	0	0	266.33502	73.627113	32.016521	2.0337999	45.861504	106.72464	10.28703	53.672276	59.609077	0	0	281.43329	0	5.513495	13.81692	103.9893	79.432564	53.672276	11.884645	5.513495	281.43329	16.888718	10.28703	192.02	0.84541929	496.86353	646.44373	2.454	7.0201974	-310.22281	-2289.6721	-21.6991	-8.8958597	8.8958597	-1.69707	113.21831	48.497021	-6.188273	52.438438	0.21696955	-9.6374273	-1.0542606	4.611414	7.8968892	8.5087271	58.626709	7.4936872	-312.14191	-2271.9233	111.89241	-8.8467798	8.8467798	-2.02336	1.5909864	42262.773	8.7938194	8.039609	-283.44269	-2241.4211	-90.78614	-9.0261803	9.0261803	-1.71533	910.05035	492.89249	417.1579	699.7608	210.28958	1828.1382	1547.6558	75.734589	280.48242	0.54161012	0.45838988	0.76892531	0.23107466	2.008832	1.7006265	543.09369	1.2314119	0.024130248	7.9248815	1.6579167	1.2310443	443.8125
0	O=C1NC(=O)C(C(=O)N1)C1CCC(OC)CC1	215	10	0.5	1	5	2.9690466	7.8671546	518	26	0	33	54.411259	1.648826	16	3	0.088235296	0	34	3	3	0.088235296	31	0	9.693471	7.0604777	5.7999997	3.5436769	0	240.25899	17	0	11	0	0	0	2	4	0	0	18	12.413849	7.2925286	8.1133919	3.6329932	0	0.54234898	5.1699252	86	1.9322395	1.8931739	-1.8931739	0.17377765	0.20059684	67.65152	21.966473	0	17.238026	25.899061	0	17.440542	34.805252	0	0	0	13.566921	27.407623	2.503756	0.6200183	0.34262884	0.19029437	0.3799817	0.65737116	0.18968733	141.66127	78.283554	43.478302	86.817902	150.19562	43.339603	1.892	-1.8940001	1.892	-1.8940001	0.17389007	0.20063359	0.6200183	0.34262884	0.19029437	0.3799817	0.65737116	0.18968733	141.66127	78.283554	43.478302	86.817902	150.19562	43.339603	0.17389007	0.20063359	13.432098	5.7600002	3.0625	11.330127	4.8032498	2.5305772	3.2012603	35.436687	23.601313	6.0259442	4	0	0	2	8	43.204517	0	0	11.365152	111.76801	43.339603	0	0.17380001	36.0215	15.347524	65.19297	0	8.8215923	35.383869	0	0	75.473625	23.862217	5.7926402	82.58654	0	44.843094	6.4686494	0	75.473625	15.347524	35.383869	84.5	0.79662269	228.47917	301.59695	0.22400001	1.4635129	-144.21434	-880.36194	-168.94881	-10.62347	10.62347	-0.34327999	35.200603	9.200882	-12.658752	9.3476553	0.24171799	-8.0062246	0.29509705	2.7625661	0.56301343	13.352683	22.006409	1.5238967	-144.71959	-869.80511	-157.9929	-11.07534	11.07534	-0.26883999	0.29261693	2378.4885	3.1463766	1.1817461	-132.2832	-859.85736	-170.82507	-10.76647	10.76647	-0.41887999	433.34213	307.92712	125.415	288.70889	144.63324	582.59814	237.53601	182.51213	345.06213	0.71058667	0.28941336	0.66623777	0.33376223	1.34443	0.54814887	250.02205	1.0889155	0.17491731	2.7197835	1.3589473	1.1374983	220.64062
0	ClC(=Cc1cccc(c1)C=C(Cl)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	215	18	0.5	1	9	3.9619591	10.033647	4521	59	18	48	92.951157	1.9364824	12	8	0.16	18	50	6	10	0.2	26	0	19.250832	11.928204	10.44105	6.9521356	0	531.26398	36	0	22	2	0	0	4	8	0	0	38	26.568186	14.258784	16.972141	9.8653059	0	0.32203031	6.2479277	184	1.5379801	2.6465263	-2.6465263	0.10807841	0.097609945	24.509808	105.26315	0	0	0	26.798204	0	65.691597	95.928604	0	0	0	135.7242	0	0.64195454	0.65506542	0.29900759	0.35804543	0.34493455	0.059037864	291.39316	297.34439	135.7242	162.5224	156.57117	26.798204	2.6489999	-2.6440001	2.6489999	-2.6440001	0.10796527	0.097579427	0.64195454	0.65506542	0.29900759	0.35804543	0.34493455	0.059037864	291.39316	297.34439	135.7242	162.5224	156.57117	26.798204	0.10796527	0.097579427	30.540167	13.875172	8.25	22.738615	10.237705	6.0486979	6.4664235	61.897514	18.982485	12.563313	0	0	0	0	24	0	0	0	0	282.85162	162.5224	0	6.7932	0	28.342464	0	203.74004	12.7423	0	0	183.43306	35.286369	89.32428	13.33916	28.342464	0	203.74004	12.7423	18.028204	176.43184	35.286369	78.297287	183.28	0.92837578	453.91556	572.25098	8.3030005	5.998466	-308.09885	-2240.2852	126.83088	-10.00345	10.00345	-2.0896101	112.85954	13.635574	-17.483215	54.241955	0.051086962	-7.2051826	2.930234	5.9601736	0.76142937	36.040508	71.725174	6.3755541	-306.98434	-2217.2561	161.62901	-10.02363	10.02363	-2.2738199	1.371739	16598.842	5.5896382	6.0854602	-277.92828	-2193.5596	74.790627	-10.00956	10.00956	-2.10396	745.35272	282.37671	462.97601	436.64209	308.71063	748.01593	1224.1085	180.59929	476.09265	0.37884977	0.6211502	0.58581942	0.41418058	1.0035731	1.6423212	471.85831	1.2707289	0.027767504	5.021173	2.1621535	0.83670735	418.07812
0	O=[N+]([O-])c1ccccc1C=Cc1[nH0]c2ccccc2[nH]1	215	10	0.5	1	5	3.2219841	8.3264742	872	28	15	31	50.168091	1.6183255	11	3	0.090909094	16	33	2	4	0.12121212	15	0	10.484426	8.2735023	6.1013527	4.5653839	0	265.272	20	0	15	0	0	0	3	2	0	0	22	13.949383	9.957819	9.7371836	6.6161566	0	0.49991596	5.4594316	104	1.4722539	1.5005689	-1.5005689	0.18537857	0.22548126	12.254904	62.289536	11.190562	8.6190128	0	6.6995511	0	61.274521	49.019615	0	0	5.6825762	33.931049	0.13689101	0.81501234	0.59755361	0.15830664	0.18498763	0.40244636	0.026680999	204.64815	150.04465	39.750515	46.450066	101.05357	6.6995511	1.501	-1.5	1.501	-1.5	0.18520986	0.22533333	0.81501234	0.59755361	0.15830664	0.18498763	0.40244636	0.026680999	204.64815	150.04465	39.750515	46.450066	101.05357	6.6995511	0.18520986	0.22533333	14.917356	6.8400002	3.6213019	9.6172705	4.2968869	2.2319028	2.066216	38.638721	15.261277	7.5647969	2	0	0	2	12	0	0	0	0	164.32152	65.220261	11.365152	3.6415	0	23.871145	16.78553	50.935009	5.513495	0	0	145.43375	35.286369	2.7567475	7.81181	7.0856161	16.78553	67.720535	5.513495	7.0450215	141.14548	35.286369	0	74.5	0.76452851	251.09822	346.97464	3.859	6.7207584	-144.31007	-870.86359	115.67749	-8.7596102	8.7596102	-1.01301	51.316681	4.5364661	-1.2643087	33.996223	0.046135694	-6.4813285	0.40466797	3.0591481	0.25938293	9.2740402	35.260529	6.7946172	-144.55336	-867.6394	99.153343	-8.7087803	8.7087803	-1.0160201	1.2175854	3999.9585	3.883131	6.935401	-130.79207	-848.45569	80.956268	-8.9162903	8.9162903	-1.0748301	497.91296	265.38885	232.52412	403.43784	94.475143	398.34866	348.78619	32.864723	49.562473	0.5330025	0.46699753	0.81025773	0.18974228	0.80003673	0.70049626	280.84232	1.0878769	0.036293574	3.9714148	1.4193379	0.75658917	243.84375
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Cc1cccc2OCOc21)C=Cc1cccc2OCOc21	215	14	0.5	1	7	3.690248	9.9029074	3565	55	18	50	82.153709	1.6430742	16	6	0.11111111	18	54	4	8	0.14814815	32	0	17.502831	13.342417	10.112809	6.9641018	0	460.39798	34	0	24	0	0	0	2	8	0	0	38	23.656126	15.672997	16.508039	9.8989792	0	0.34983629	6.2479277	184	1.215806	2.8033123	-2.8033123	0.10154677	0.11237843	4.4170794	92.974228	33.834076	42.402546	0	13.399102	0	61.274521	73.529427	0	0	0	67.862099	10.015024	0.7716428	0.53209096	0.19483498	0.22835721	0.46790904	0.033522218	308.43188	212.68106	77.877121	91.276222	187.02704	13.399102	2.8039999	-2.8	2.8039999	-2.8	0.10164052	0.1125	0.7716428	0.53209096	0.19483498	0.22835721	0.46790904	0.033522218	308.43188	212.68106	77.877121	91.276222	187.02704	13.399102	0.10164052	0.1125	25.641273	11.588477	5.7969322	18.307465	8.1830463	4.0616908	4.4062009	61.524689	27.667313	11.760054	0	0	0	0	20	0	0	0	0	263.20908	125.1103	0	5.3011999	43.99955	14.171232	0	147.83824	12.7423	0	0	141.14548	70.572739	26.487207	12.27368	14.171232	43.99955	101.87002	33.716011	5.513495	141.14548	116.54096	0	128.56	0.82768649	399.7081	556.24683	6.3860002	6.0906358	-271.44577	-2033.2297	6.684	-9.1936798	9.1936798	-1.45245	111.01752	17.374758	-2.9543927	56.890705	0.10381916	-12.544535	1.7383217	5.5893273	0.4532479	29.320595	59.845097	6.4426856	-272.12787	-2018.439	-8.7150497	-9.1316996	9.1316996	-1.6053801	1.5250584	12974.785	5.3086414	6.1694422	-249.53011	-1998.0172	-27.46372	-9.2821503	9.2821503	-1.56545	718.25635	404.15482	314.1015	529.82043	188.43588	1133.2501	879.48425	90.053314	253.7659	0.56268883	0.43731117	0.73764813	0.26235187	1.5777795	1.2244712	440.55988	1.1709375	0.049781341	5.0055137	2.0700171	1.1168168	393.1875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Cc1ccc2OCOc2c1)C=Cc1ccc2OCOc2c1	215	16	0.5	1	8	3.8004084	9.8891945	3715	53	18	50	82.153709	1.6430742	16	6	0.11111111	18	54	4	8	0.14814815	32	0	17.502831	13.342417	10.100842	6.9521356	0	460.39798	34	0	24	0	0	0	2	8	0	0	38	23.656126	15.672997	16.474367	9.8653059	0	0.34983629	6.2479277	184	1.1665763	2.7799807	-2.7799807	0.10239902	0.11332858	0	92.974228	33.834076	42.402546	0	13.399102	0	90.201408	49.019615	0	0	0	67.862099	10.015024	0.7716428	0.54314172	0.19483498	0.22835721	0.45685828	0.033522218	308.43188	217.09814	77.877121	91.276222	182.60995	13.399102	2.78	-2.7780001	2.78	-2.7780001	0.10251798	0.11339093	0.7716428	0.54314172	0.19483498	0.22835721	0.45685828	0.033522218	308.43188	217.09814	77.877121	91.276222	182.60995	13.399102	0.10251798	0.11339093	25.641273	11.588477	6.123457	18.307465	8.1830463	4.2904744	4.4062009	61.524689	27.667313	11.752577	0	0	0	0	20	0	0	0	0	263.20908	125.1103	0	5.3011999	43.99955	14.171232	0	147.83824	12.7423	0	0	141.14548	70.572739	26.487207	12.27368	14.171232	43.99955	101.87002	33.716011	5.513495	141.14548	116.54096	0	128.56	0.82768649	399.7081	556.24683	6.4640002	6.0459828	-271.44894	-1987.2454	5.0061898	-9.1196604	9.1196604	-1.5720201	109.31042	16.224089	-5.0655684	55.548683	0.076107644	-13.396694	1.5685278	5.9894304	0.81891447	29.903578	60.61425	6.0066981	-272.12778	-1971.5676	-8.66889	-9.1319799	9.1319799	-1.69444	1.1686683	14523.229	5.6164885	6.2054505	-249.53459	-1952.4326	-30.03034	-9.21278	9.21278	-1.6407599	729.13574	386.41238	342.72339	515.88147	213.2543	1074.2264	952.08557	43.688995	122.14085	0.52995944	0.47004056	0.70752454	0.29247543	1.4732872	1.3057727	440.30878	1.1622084	0.023777891	5.2303882	2.2353454	0.80653012	396.14062
0	O=C1C2=C(C(=O)C(O)=C1C(C)C)C1(C)CCCC(C)(C)C1C(O)C2OC(=O)C	215.5	9	0.44444445	0.80000001	5	2.9662194	9.3993998	1628	61	0	58	78.938911	1.3610157	30	11	0.18333334	0	60	5	11	0.18333334	55	0	17.458141	14.930721	9.9671793	8.4331741	1	390.47598	28	0	22	0	0	0	0	6	0	0	30	21.179279	15.472174	12.841764	9.1385164	0	0.38983503	5.9068904	158	2.1437855	2.3637433	-2.3637433	0.10986063	0.16437624	136.27333	13.4357	13.363448	8.458519	29.106865	14.708499	0	17.402626	102.4397	0	0	0	40.700764	18.038837	0.73966086	0.45333612	0.14911242	0.26033917	0.54666388	0.11122675	291.37332	178.58192	58.739597	102.55496	215.34636	43.815365	2.3710001	-2.362	2.3710001	-2.362	0.10965838	0.16469094	0.73966086	0.45333612	0.14911242	0.26033917	0.54666388	0.11122675	291.37332	178.58192	58.739597	102.55496	215.34636	43.815365	0.10965838	0.16469094	22.68	7.6018324	3.4489796	19.324736	6.4368315	2.9074447	4.442502	63.535789	37.586208	10.321169	5	0	0	3	18	27.133842	0	0	0	251.83592	42.587814	40.700764	3.0416999	25.385227	19.120686	95.523834	25.385227	8.8215923	14.800153	0	0	56.605217	199.95609	10.23226	82.58654	25.385227	34.206818	27.737452	0	56.605217	19.120686	199.95609	100.9	0.73801625	393.92828	529.08862	2.8789999	3.9935956	-223.43727	-1971.5304	-225.879	-10.02877	10.02877	-1.6134501	97.264832	26.319548	1.4603086	57.307655	0.064576335	-7.3284192	1.7357879	11.609181	0.53699708	0.22808604	55.847347	3.3437557	-224.17613	-1937.1677	-182.65186	-9.9872704	9.9872704	-1.47382	0.62975478	4833.8657	3.5184398	3.5892262	-209.52621	-1944.8549	-234.90083	-10.06106	10.06106	-1.54813	597.89856	410.15286	187.7457	459.08374	138.8148	972.47241	443.45532	222.40718	529.01709	0.68599075	0.31400928	0.76782882	0.23217116	1.626484	0.74168992	401.97473	1.0272727	0.21530844	3.0632567	2.1278729	1.4213922	380.10938
0	O=CC=1C(=O)Oc2ccccc2C=1NC	215.5	7	0.42857143	0.75	4	2.5121121	7.5523601	330	25	6	24	38.701141	1.6125475	9	3	0.12	6	25	3	3	0.12	16	0	8.111496	6.3867512	4.4640999	2.8660254	1	203.19699	15	0	11	0	0	0	1	3	0	0	16	10.836499	7.4222851	7.2743869	4.0580783	0	0.59002918	5	76	2.1385212	1.329474	-1.329474	0.22824103	0.22222815	21.704248	25.520063	15.092938	18.504883	0	0	14.708499	35.493591	36.764713	0	0	0	29.774488	0	0.77484196	0.51645589	0.15070851	0.22515801	0.48354411	0.074449502	153.08044	102.03279	29.774488	44.482986	95.530632	14.708499	1.326	-1.329	1.326	-1.329	0.22850679	0.22197141	0.77484196	0.51645589	0.15070851	0.22515801	0.48354411	0.074449502	153.08044	102.03279	29.774488	44.482986	95.530632	14.708499	0.22850679	0.22197141	11.484375	4.8884296	2.0978148	7.6561818	3.1536865	1.3171301	1.6096798	28.867138	14.330863	5.5081716	2	0	0	1	8	27.133842	0	0	5.6825762	123.60899	32.370327	0	0.73500001	29.010639	7.7454643	67.869652	0	3.185575	36.082764	0	73.329483	0	5.2434282	5.4120698	47.724434	10.999887	18.01075	11.614578	2.7567475	70.572739	7.7454643	53.042408	55.400002	0.77995437	197.56343	260.5242	1.6390001	8.3768234	-117.04128	-631.63678	-53.010441	-9.4592896	9.4592896	-1.20039	61.822403	15.833241	0.97492713	32.050365	0.12781018	-6.5663633	0.76078314	2.1198068	0.4897559	10.930397	31.075439	6.1921439	-117.34784	-628.79376	-64.134918	-9.4383402	9.4383402	-1.24702	1.2034813	1478.2693	2.6972311	7.1721964	-107.72555	-617.42566	-66.663788	-9.5330095	9.5330095	-1.44644	384.8623	224.70302	160.15927	293.14178	91.720505	297.95621	212.85168	64.543747	85.10453	0.58385301	0.41614696	0.76167971	0.23832032	0.77418911	0.55305934	211.38191	1.0751164	0.046594054	2.3217938	1.8443863	0.50117439	189
0	O=C1CCC2C3CCC4CC(OCc5ccccc5)CCC4(C)C3CCC12C	215.5	15	0.46666667	0.875	8	3.6082549	9.2852936	2097	54	6	64	73.671265	1.1511135	36	5	0.073529415	6	68	1	5	0.073529415	61	0	17.661068	16.84457	11.693829	10.965327	0	380.57199	28	0	26	0	0	0	0	2	0	0	32	19.35516	17.648054	13.504804	12.019205	0	0.40790597	6	162	1.2235696	1.5744824	-1.5744824	0.088582203	0.2362496	128.13213	53.979309	8.458519	0	0	0	0	71.819046	98.769875	0	0	0	13.566921	2.503756	0.95739818	0.49481702	0.04260185	0.04260185	0.50518298	0	361.15887	186.65959	16.070677	16.070677	190.56995	0	1.575	-1.572	1.575	-1.572	0.088253967	0.23664123	0.95739818	0.49481702	0.04260185	0.04260185	0.50518298	0	361.15887	186.65959	16.070677	16.070677	190.56995	0	0.088253967	0.23664123	19.933594	7.6018324	3.3525095	17.662212	6.7040758	2.9467313	4.2288861	71.368546	42.22945	11.341747	2	0	0	0	25	16.070677	0	0	0	321.69553	8.458519	0	6.4499998	0	5.6876111	41.330753	0	20.82876	0	0	88.215919	169.81564	87.578285	11.1958	34.862103	0	17.643185	9.6542244	0	278.95782	5.6876111	66.652031	26.299999	0.66335326	377.22955	573.70941	6.0229998	3.1150861	-193.70662	-1742.6428	-95.477852	-9.5704403	9.5704403	0.38615999	108.05145	24.119576	0.36816376	57.327785	0.026788298	-4.7467999	0.37086836	9.8132744	0.10802851	16.393162	56.959621	2.8978286	-194.20398	-1719.5773	-44.095322	-9.4062405	9.4062405	0.19822	0.72211331	9244.8066	4.9286785	2.9482505	-183.18028	-1720.9248	-87.07235	-9.6738901	9.6738901	0.25626999	656.20758	469.42789	186.77974	621.1275	35.080116	739.34888	293.61774	282.64813	445.73117	0.71536487	0.28463513	0.94654113	0.053458869	1.1266997	0.44744641	426.28076	0.94857681	0.076317713	4.51721	1.43137	1.2479092	401.20312
0	O=C1Nc2ccccc2C1(c1oc(C)cc1)c1oc(C)cc1	215.5	8	0.5	1	4	2.7836926	8.6868858	880	39	16	37	54.332878	1.4684561	15	4	0.1	16	40	1	4	0.1	23	0	12.343547	10.618802	7.1693382	5.6487174	0	293.32199	22	0	18	0	0	0	1	3	0	0	25	15.319627	12.198306	10.619064	7.5922241	0	0.47938794	5.643856	126	1.7149651	1.8264887	-1.8264887	0.13731474	0.25349116	34.500408	34.123089	33.834076	8.6190128	0	12.949531	0	98.769875	36.764713	0	0	0	13.566921	5.1444035	0.88622338	0.554299	0.067241125	0.11377664	0.44570097	0.046535511	246.61118	154.24591	18.711325	31.660854	124.02612	12.949531	1.827	-1.827	1.827	-1.827	0.13738368	0.25342092	0.88622338	0.554299	0.067241125	0.11377664	0.44570097	0.046535511	246.61118	154.24591	18.711325	31.660854	124.02612	12.949531	0.13738368	0.25342092	15.5232	5.8171744	2.3391812	10.746425	3.950042	1.5661919	1.9294922	45.187897	21.848104	8.3595572	1	0	0	1	12	13.566921	0	0	5.6825762	187.49339	58.490673	0	3.7759399	0	23.269535	23.862217	0	24.980858	19.014692	0	141.14548	0	69.408775	8.18437	42.876907	0	0	24.980858	20.767498	141.14548	5.2587838	66.652031	55.380001	0.74162275	278.27203	395.51373	2.687	2.427923	-159.38724	-1124.3108	16.04056	-8.82656	8.82656	0.060479999	36.608971	13.488614	-2.4049447	16.492199	0.011671004	-5.060286	-0.61766583	4.1682153	1.7372501	3.0659368	18.897144	1.9846798	-159.79753	-1118.3975	-30.577129	-8.8179598	8.8179598	-0.058139998	0.32450098	2822.9028	3.1022418	2.5792854	-147.6412	-1103.8936	-20.57094	-8.8345299	8.8345299	-0.091669999	534.33319	327.44318	206.89	500.67322	33.659962	598.23871	377.98804	120.55318	220.25067	0.61280715	0.38719288	0.93700564	0.062994331	1.1195986	0.70740139	311.09113	1.0331081	0.51453084	2.3681893	2.270267	1.6987213	283.92188
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(O)c(OC)c1)c1c[nH0]ccc1	215.5	12	0.5	1	6	3.3521876	8.7374592	1219	36	17	36	65.798584	1.8277384	13	5	0.12820514	17	39	0	5	0.12820514	22	0	12.987864	8.6188021	7.7992911	3.520726	0	327.36798	23	0	15	0	0	0	5	2	0	1	26	15.811191	9.9911995	11.258351	4.9494896	0	0.46357921	5.7004399	126	1.3726362	1.9237159	-1.9237159	0.1130217	0.185718	60.698029	46.919247	30.658073	11.190562	23.490797	0	0	51.228157	32.015522	18.842079	0	3.8753545	5.6825762	10.271297	0.85308856	0.41345096	0.067246966	0.14691144	0.58654904	0.079664469	251.55167	121.91499	19.829227	43.320023	172.95671	23.490797	1.924	-1.925	1.924	-1.925	0.11278586	0.18545455	0.85308856	0.41345096	0.067246966	0.14691144	0.58654904	0.079664469	251.55167	121.91499	19.829227	43.320023	172.95671	23.490797	0.11278586	0.18545455	16.467455	7.0869246	3.2544379	12.666025	5.3810902	2.4469929	2.9633489	45.072308	22.367691	8.7398996	4	0	0	2	12	24.524654	0	0	9.4210396	188.15323	43.777981	13.566921	2.2697999	36.385113	69.776344	0	0	3.185575	36.076946	0	128.15813	2.3471277	42.706398	8.5982504	0	88.273232	0.69307917	16.019558	23.401724	122.64464	0	67.603409	85.089996	0.82309306	294.8717	397.72903	2.0599999	6.5464911	-171.91251	-1143.6022	115.90694	-8.6411104	8.6411104	-0.83148998	69.770515	15.915822	5.3907733	43.545002	0.011231028	-6.8855805	-0.30382341	5.4770088	0.16146794	5.1252756	38.154228	6.1033187	-173.79762	-1143.9231	47.613739	-8.9464598	8.9464598	-0.84529001	0.45495042	5313.957	4.0289412	6.9344044	-154.28917	-1112.0183	84.85199	-9.0608702	9.0608702	-1.07576	545.06818	339.13773	205.93044	459.06638	86.001778	652.50098	396.41608	133.20728	256.08487	0.62219322	0.37780675	0.84221828	0.15778171	1.1970998	0.72727799	324.39294	1.1378056	0.10032292	3.8536301	1.5716621	1.2205908	287.71875
0	[Cl+3]([O-])([O-])([O-])[O-].[s+]1c([P+]([O-])(c2ccccc2)c2ccccc2)cc(cc1c1ccccc1)c1ccccc1	215.5	11	0.90909094	10	1	3.2948742	9.792078	2636	55	30	59	96.477356	1.6352094	22	5	0.080645159	30	62	0	5	0.080645159	32	0	21.943226	16.201706	14.934004	9.2974348	0	548.98297	37	0	29	1	0	0	0	5	1	1	40	26.304909	19.597801	17.748169	13.565646	0	0.32120815	6.321928	192	0.0000000273	2.6628804	-2.6628804	0.15929297	0.25552347	14.463444	113.5515	3.574858	4.1846013	0	5.7051144	19.760618	77.946503	171.56865	14.74075	0	64.77565	0	15.729136	0.79057246	0.68134415	0.15910012	0.20942757	0.31865588	0.05032745	400.0303	344.76071	80.504791	105.97052	161.24014	25.465733	2.665	-2.6630001	2.665	-2.6630001	0.15909943	0.2553511	0.79057246	0.68134415	0.15910012	0.20942757	0.31865588	0.05032745	400.0303	344.76071	80.504791	105.97052	161.24014	25.465733	0.15909943	0.2553511	29.969999	14.0625	8.4930611	24.370609	11.365977	6.8345332	7.4863729	78.429443	40.280556	15.290104	5	0	2	0	30	80.504791	0	34.501369	0	386.50107	3.574858	0	5.4572001	23.146585	0	100.00406	0	0	0	0	399.06519	0	42.286419	14.105	122.43783	0	0	0	11.627947	388.15005	0	42.286419	85.349998	0.80111974	506.00082	685.26959	9.724	23.856731	-272.93356	-2376.3467	326.64532	-9.7501602	9.7501602	-3.2641599	87.560471	5.3731618	-2.378545	65.151665	0.008055707	-93.468597	-3.2537925	11.916137	24.288242	8.3652449	67.530205	31.563854	-275.02045	-2258.7336	476.98615	-8.9458303	8.9458303	-4.0348501	8.8692846	15921.682	5.3853636	38.579868	-254.00406	-2207.4121	93.283173	-10.61862	10.61862	-4.0222101	885.72601	394.0307	491.69528	705.05817	180.66782	1050.0918	1309.3845	97.664589	259.29272	0.44486749	0.55513251	0.79602289	0.20397711	1.1855719	1.4783179	545.05127	1.1150755	0.14774184	4.244401	2.8991754	1.631429	492.32812
0	O=C1NN(C)c2[nH0]c(C)cc(C)c21	216	6	0.5	1	3	2.2919409	7.1332884	216	20	6	24	38.701141	1.6125475	11	3	0.12	6	25	1	3	0.12	18	0	7.8800259	6.0773501	4.1231151	2.3273504	1	177.207	13	0	9	0	0	0	3	1	0	0	14	9.5854216	6.5938582	6.0922241	2.9711971	0	0.64772749	4.8073549	70	2.1718299	1.0884465	-1.0884465	0.24791883	0.25611752	68.326714	6.4739256	11.190562	8.6190128	0	12.949531	0	51.958797	0	0	0	5.6825762	17.442276	0	0.80248737	0.41109425	0.12661204	0.19751266	0.58890575	0.070900626	146.56902	75.083649	23.124851	36.074383	107.55975	12.949531	1.087	-1.0880001	1.087	-1.0880001	0.24839006	0.25643381	0.80248737	0.41109425	0.12661204	0.19751266	0.58890575	0.070900626	146.56902	75.083649	23.124851	36.074383	107.55975	12.949531	0.24839006	0.25643381	9.5510206	3.2925169	1.5306122	6.5408015	2.1751978	0.98048347	1.0944259	27.276724	15.623277	4.8899288	2	0	0	1	6	19.249496	0	0	9.4210396	112.94193	30.839645	0	0.79303998	20.89002	22.044313	0	0	32.990112	32.897186	0	17.643185	0	68.97995	4.9580202	23.862217	16.78553	20.89002	9.1278973	2.3279202	17.643185	5.2587838	99.549217	45.23	0.74403012	182.6434	238.1718	0.20200001	2.8210814	-97.255371	-524.72687	49.876759	-8.6381598	8.6381598	-0.50569999	46.48912	26.373119	-0.068203084	17.685287	0.000164943	-3.2853467	-0.60796964	1.5787463	1.1784327	1.4597737	17.75349	2.4231105	-97.544205	-523.88861	12.96001	-8.8580198	8.8580198	-0.74693	0.37992689	1087.3088	2.4770572	2.370487	-87.395409	-508.39426	11.46435	-8.4483204	8.4483204	-0.45339999	377.14294	273.58325	103.55969	316.59506	60.547882	297.38498	112.67295	170.02356	184.71205	0.72540998	0.27459005	0.83945644	0.16054359	0.78852063	0.29875395	201.34744	1.0270078	0.037859414	2.288486	1.9847928	0.44528204	172.54688
0	Clc1ccc(Cl)c(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C(F)(F)F)c1	216	11	0.45454547	0.83333331	6	3.3324094	9.0010424	1485	41	11	34	68.876778	2.0257876	9	5	0.1388889	11	36	3	6	0.16666667	22	0	14.0245	7.809401	7.5201468	3.5653841	0	389.168	25	0	14	2	3	0	6	0	0	0	27	18.353006	8.9472294	11.663722	4.815515	0	0.42433795	5.7548876	136	1.6617136	1.9486818	-1.9486818	0.22291659	0.14545406	24.015455	21.581291	30.637129	29.080677	0	0	9.0455017	67.767296	59.163895	18.842079	45.146946	5.6825762	6.6511192	0	0.93268812	0.63994008	0.038832348	0.067311898	0.36005992	0.028479548	296.23477	203.25391	12.333695	21.379198	114.36005	9.0455017	1.946	-1.946	1.946	-1.946	0.22302158	0.14542651	0.93268812	0.63994008	0.038832348	0.067311898	0.36005992	0.028479548	296.23477	203.25391	12.333695	21.379198	114.36005	9.0455017	0.22302158	0.14542651	19.753086	7.5526471	4.2958579	15.94755	6.0397577	3.4108622	3.8527737	43.272137	18.247864	8.6121645	4	0	0	1	13	33.945694	0	0	17.742489	205.61722	49.179329	0	5.7493	32.897186	28.955841	0	0	0	50.111546	0	80.330696	0	166.67297	9.1054401	0	113.43147	7.7595162	0	19.927296	103.46992	2.7567475	111.62331	80.919998	0.97120613	317.61395	400.70587	4.1837602	1.5845618	-232.32455	-1398.9084	14.09184	-8.6996098	8.6996098	-1.45892	53.776001	10.184639	3.40523	35.499348	0.023494681	-3.8594255	-0.77424383	3.3868377	0.70885772	5.4559259	32.09412	2.6141815	-230.07759	-1397.5088	-32.926311	-9.28829	9.28829	-1.63756	0.56185639	7303.5342	4.3320951	2.0979757	-204.81079	-1353.9185	-25.51598	-8.8515501	8.8515501	-1.58631	567.565	221.15915	346.40588	544.42548	23.139515	430.3757	674.10583	125.24673	243.73013	0.3896631	0.6103369	0.95923018	0.040769804	0.75828439	1.1877156	338.18365	1.3388567	0.016978286	3.7716894	2.0900099	0.49145398	290.67188
0	Oc1ccc2ccccc2c1c1c(O)ccc2ccccc21	216	9	0.44444445	0.80000001	5	2.8901184	8.6745024	915	40	20	36	44.375771	1.2326603	14	3	0.07692308	22	39	0	3	0.07692308	17	0	11.822631	10.928204	7.1732812	6.7260675	0	286.32999	22	0	20	0	0	0	0	2	0	0	25	15.104083	13.104083	10.75402	9.5993195	0	0.47938794	5.643856	122	1.6155021	1.391929	-1.391929	0.15614173	0.25806317	4.4170794	68.101669	0	0	20.648346	0	0	33.343967	122.54904	0	0	0	0	15.535081	0.8632499	0.64788818	0.058712635	0.13675013	0.35211185	0.078037493	228.41176	171.42809	15.535081	36.183426	93.167099	20.648346	1.39	-1.392	1.39	-1.392	0.15611511	0.25790229	0.8632499	0.64788818	0.058712635	0.13675013	0.35211185	0.078037493	228.41176	171.42809	15.535081	36.183426	93.167099	20.648346	0.15611511	0.25790229	15.5232	6.4814816	2.8106508	10.508903	4.2984443	1.8362663	2.0532696	46.139103	15.304898	8.7307806	2	0	0	2	18	0	0	0	0	202.95317	16.917038	27.133842	5.0711999	50.770454	0	0	0	0	0	0	228.38123	0	10.486856	9.0219603	0	50.770454	0	10.486856	16.663008	211.71822	0	0	40.459999	0.70712262	264.59518	404.9227	5.6859999	0.5611791	-147.12518	-1039.4155	6.2828498	-8.3834801	8.3834801	-0.27333999	79.209862	2.5752108	0.94060057	60.032787	0.004074371	-3.2302258	-0.66517317	9.210494	0.079327069	8.0524664	59.092186	0.80891222	-147.34027	-1033.1415	-7.27068	-8.2452602	8.2452602	-0.31173	0.1541072	2890.3308	3.1771693	0.84956163	-137.51892	-1022.3896	0.99309999	-8.4745197	8.4745197	-0.36954999	504.41888	269.08176	235.33711	426.7916	77.627289	374.02365	327.58926	33.744652	46.434395	0.53344905	0.46655098	0.84610552	0.15389448	0.74149418	0.64943892	300.96277	1.0522606	0.3203353	2.8220968	1.6996909	1.5972551	272.10938
0	Clc1c(Cl)c(C)c(Cl)c(Cl)c1C	216	5	0.2	0.25	4	2.1339197	6.9102907	174	21	6	18	27.548876	1.530493	6	2	0.11111111	6	18	0	2	0.11111111	12	0	9.535574	5	4.767787	2.5	0	243.948	12	0	8	4	0	0	0	0	0	0	12	9.4641018	5.4641018	5.4641018	3.1547005	0	0.65002245	4.5849624	60	2.8055034	0.42251524	-0.42251524	0.15115663	0.19338016	25.592316	18.078985	0	0	0	0	0	41.912434	118.32779	0	0	0	0	0	1	0.78583211	0	0	0.21416789	0	203.91153	160.24022	0	0	43.671303	0	0.42399999	-0.42399999	0.42399999	-0.42399999	0.1509434	0.19339623	1	0.78583211	0	0	0.21416789	0	203.91153	160.24022	0	0	43.671303	0	0.1509434	0.19339623	10.083333	3.3950617	1.5625	13.13833	4.5334053	2.12657	4.963448	26.800758	8.2392416	5.4589896	0	0	0	0	12	0	0	0	0	199.64075	0	0	5.0222402	0	0	0	0	6.37115	0	0	14.002426	0	223.24661	5.7315998	0	0	0	6.37115	14.002426	0	0	223.24661	0	1.0099189	203.91153	241.55205	4.8579998	0.005385165	-112.83683	-494.4982	-11.97396	-9.5555201	9.5555201	-0.58945	36.865379	1.5321732	0.35103133	30.544476	0.0000598	-0.57135785	0.74012846	4.2364731	0.1919634	-0.1879316	30.193443	0.007549834	-109.54218	-486.31927	-7.35427	-10.14305	10.14305	-1.18423	0.000285997	1827.5753	2.7370896	0.016309507	-100.06872	-481.07852	-16.570601	-9.1313696	9.1313696	-0.51686001	374.56366	112.793	261.77066	374.56366	0	47.82423	110.99076	148.97768	63.166531	0.30113173	0.69886827	1	0	0.12767984	0.29632014	212.05898	1.2543321	0.031728707	2.3660073	1.462922	0.42144632	194.48438
0	O=[N+]([O-])c1cccc(c1)C1C=2C(=O)N(CCc3ccccc3)C(C)=CC=2OC(N)=C1C(=O)OC	216	14	0.5	1	7	3.5453603	9.922019	3229	61	12	57	92.071739	1.6152936	23	10	0.16666667	12	60	6	10	0.16666667	42	0	18.686335	14.765066	10.598721	7.5289798	0	461.474	34	0	25	0	0	0	3	6	0	0	37	24.405048	16.836134	16.311769	10.084918	0	0.34317648	6.2094536	180	1.5731896	2.7826209	-2.7826209	0.10563665	0.11316104	103.52243	72.353653	30.187557	0	0	34.357582	0	44.120975	85.784325	0	0	0	70.219765	2.503756	0.75830925	0.45734975	0.16414291	0.24169077	0.54265028	0.077547856	335.96893	202.62883	72.723518	107.0811	240.42122	34.357582	2.783	-2.7839999	2.783	-2.7839999	0.10564139	0.11314655	0.75830925	0.45734975	0.16414291	0.24169077	0.54265028	0.077547856	335.96893	202.62883	72.723518	107.0811	240.42122	34.357582	0.10564139	0.11314655	27.046019	12.029903	5.95684	19.486002	8.5746813	4.2139378	4.9143014	67.448242	33.467762	12.403708	2	0	0	1	20	27.133842	0	0	17.742489	274.33057	101.40374	0	3.2946701	32.897186	23.214178	69.724205	69.374588	6.37115	73.438202	4.4107962	176.43184	0	36.082764	12.27938	76.809822	3.1243138	50.935009	29.967873	35.653934	195.30025	31.443827	68.709885	127.68	0.77417797	443.05005	596.08258	3.6440001	10.469615	-262.6207	-2241.146	-56.23753	-8.9783897	8.9783897	-0.7008	88.906403	16.197088	-8.0266542	67.341225	0.040293321	-8.8095846	2.020581	7.740922	1.2043334	-4.4337058	75.367874	9.4559402	-263.24094	-2221.1042	-41.638248	-9.1805201	9.1805201	-0.99269003	1.1817849	8850.3242	4.379313	9.6337404	-241.16258	-2202.9917	-83.158157	-9.0144997	9.0144997	-0.87134999	707.35492	450.59537	256.75955	567.21246	140.14246	1254.007	714.81854	193.83585	539.18835	0.63701457	0.36298543	0.80187815	0.19812183	1.7728115	1.0105515	464.51685	1.0927715	0.17474405	3.8691075	2.113133	1.6173797	422.29688
0	Clc1ccc(NN=C2C(=O)NN=C2C)cc1	216	9	0.44444445	0.80000001	5	3.0238979	7.6655698	480	20	6	25	46.347797	1.853912	9	3	0.11538462	6	26	3	4	0.15384616	17	0	9.2459698	5.809401	4.986865	2.8213673	0	236.662	16	0	10	1	0	0	4	1	0	0	17	11.543606	6.7151785	7.6647038	3.8770101	0	0.56510133	5.0874629	80	1.7173828	1.3161693	-1.3161693	0.22277313	0.20058312	24.015455	23.761095	0	23.937576	0	12.949531	0	67.767296	29.581947	0	22.717434	3.8753545	13.566921	0	0.86320633	0.61892843	0.078507766	0.13679367	0.38107154	0.058285903	191.78081	137.50894	17.442276	30.391806	84.663658	12.949531	1.313	-1.317	1.313	-1.317	0.22315308	0.20045558	0.86320633	0.61892843	0.078507766	0.13679367	0.38107154	0.058285903	191.78081	137.50894	17.442276	30.391806	84.663658	12.949531	0.22315308	0.20045558	12.456747	5.5576558	3.25	9.7027407	4.2505541	2.4516542	2.5776267	30.983137	12.536863	6.0769024	3	0	0	2	7	32.409	0	0	18.842079	126.74412	33.048183	0	1.6399	17.888229	28.660507	23.862217	0	0	33.326015	0	74.073341	0	75.231407	6.41014	23.862217	33.326015	17.888229	0	24.145582	70.572739	10.772279	72.474655	65.849998	0.84619063	222.17261	279.67929	1.936	0.94970995	-126.76106	-666.82227	77.158478	-8.8074303	8.8074303	-1.03174	55.339027	24.408888	1.7916875	23.033991	0.0000805	-2.6599586	-0.3467595	2.1467633	0.42836311	6.0960641	21.242304	0.83223915	-126.15868	-663.36334	46.024651	-9.0647802	9.0647802	-1.1950999	0.22966376	3196.4666	3.6751142	1.5089794	-111.89208	-644.44983	58.347488	-8.7965002	8.7965002	-1.27095	438.61618	211.29204	227.32416	384.76938	53.846825	277.42645	299.38593	16.032122	21.959473	0.4817242	0.5182758	0.87723476	0.12276524	0.63250387	0.68256921	238.95868	1.133286	0.006330606	3.1713817	1.6380095	0.25233132	208.82812
0	O(C)c1cc(ccc1OCc1ccccc1)C=NN=Cc1ccc(OCc2ccccc2)c(OC)c1	216	23	0.47826087	0.91666669	12	4.2760196	9.9933319	5370	51	24	64	92.187347	1.4404273	28	13	0.19402985	24	67	2	15	0.2238806	41	0	20.333939	17.806519	11.508634	8.581892	0	480.564	36	0	30	0	0	0	2	4	0	0	39	25.003578	20.760939	17.745846	12.198639	0	0.3281796	6.2854023	178	1.0746585	2.5216904	-2.5216904	0.042225789	0.13694066	49.995316	182.82523	33.834076	0	0	0	0	57.853775	147.05885	0	18.842079	0	0	10.015024	0.97998691	0.467143	0.020013064	0.020013064	0.532857	0	490.40933	233.76973	10.015024	10.015024	266.65463	0	2.52	-2.5179999	2.52	-2.5179999	0.042063493	0.13701351	0.97998691	0.467143	0.020013064	0.020013064	0.532857	0	490.40933	233.76973	10.015024	10.015024	266.65463	0	0.042063493	0.13701351	28.994083	16.184	9.6114893	20.76528	11.471983	6.7639709	6.6171927	76.878204	39.593796	14.312056	2	0	0	0	26	18.842079	0	0	0	417.80289	43.849102	0	6.8476	43.99955	0	34.428715	0	12.7423	104.09375	0	282.29095	0	62.826229	14.3134	0	77.325569	0	33.716011	0	324.14346	0	105.19645	61.639999	0.70556629	500.42435	681.10394	7.8414798	2.0767534	-256.60568	-2005.9126	23.25639	-8.3840704	8.3840704	-0.71169001	131.5239	26.267982	5.4907303	90.926346	0.050549734	-4.7935042	1.9755348	6.6058979	0.33403185	5.6975832	85.435616	1.9375907	-257.18085	-1994.4034	-0.98464	-8.4120302	8.4120302	-0.61379999	0.5543108	27125.846	7.5130458	1.8619865	-237.65033	-1974.4252	20.51329	-8.4983196	8.4983196	-0.80524999	884.97021	586.56891	298.40131	865.85498	19.11524	1478.1537	751.37445	288.1676	726.77917	0.66281205	0.33718798	0.97840011	0.021599868	1.6702863	0.84903932	536.06512	1.0053968	0.018574072	7.6561852	1.7221422	1.0434364	477.98438
0	[O-][N+]=1c2ccccc2C(=NO)C=1c1[nH0]cccc1	216	8	0.5	1	4	2.7661858	8.0763617	548	30	12	27	44.992035	1.6663716	9	2	0.068965517	12	29	2	3	0.10344828	15	0	9.3159046	7.1188021	5.4012256	3.8660254	0	239.23399	18	0	13	0	0	0	3	2	0	0	20	12.53517	8.5436058	8.8256989	5.5580783	0	0.53921634	5.321928	96	1.7946612	1.6942908	-1.6942908	0.15632981	0.32416895	29.00082	36.331627	6.6995511	6.6995511	17.023724	6.6995511	0	36.764713	36.764713	10.885262	0	5.6825762	11.166143	16.965525	0.73927617	0.53573918	0.15322489	0.26072386	0.46426085	0.10749897	163.14624	118.22893	33.814243	57.537518	102.45483	23.723274	1.6950001	-1.694	1.6950001	-1.694	0.15634218	0.324085	0.73927617	0.53573918	0.15322489	0.26072386	0.46426085	0.10749897	163.14624	118.22893	33.814243	57.537518	102.45483	23.723274	0.15634218	0.324085	13.005	5.5510206	2.2843544	8.6520796	3.5950408	1.4501083	1.7280322	33.785137	12.776863	6.6087446	4	0	0	1	9	33.533363	0	0	0	133.16751	26.798204	16.965525	1.9046	0	26.345612	25.604103	26.836138	5.9423227	19.399862	0	140.71664	0	2.7567475	6.7241201	4.0465865	36.18539	52.440239	5.9423227	2.7567475	140.71664	5.513495	0	74.230003	0.78559422	220.68375	304.52615	1.987	4.0659752	-132.00769	-778.00555	114.21388	-8.5711498	8.5711498	-1.34071	68.331467	26.052492	2.4248433	35.549244	0.033246942	-13.601654	-0.63506365	1.9717379	0.20626998	5.3598118	33.124401	4.0398078	-132.2551	-776.29712	86.52507	-8.4746704	8.4746704	-1.40289	1.5261359	2239.0813	3.05931	4.0248094	-119.15698	-755.74561	89.404152	-8.7660198	8.7660198	-1.45997	439.6004	268.16751	171.43291	335.67709	103.92331	454.54391	290.40735	96.734589	164.13657	0.61002558	0.38997442	0.763596	0.23640403	1.0339934	0.66061664	244.30074	1.071972	0.033059586	3.1629467	1.6427915	0.57509631	223.17188
0	Clc1ccc(Cl)c(N2C(=O)C3ON=C(C(=O)c4ccc([N+](=O)[O-])cc4)C3C2=O)c1	216	14	0.5	1	7	3.5621996	9.4182386	2236	52	12	38	73.568611	1.936016	9	4	0.097560972	12	41	5	4	0.097560972	24	0	15.75507	9.6961527	8.9064846	5.25876	0	434.19098	29	0	18	2	0	0	3	6	0	0	32	20.869514	11.3006	13.790602	7.0993195	0	0.38828552	6	160	1.44577	2.310951	-2.310951	0.11733845	0.12344259	35.503479	49.370419	6.6995511	4.9049287	21.408051	19.649082	0	61.274521	59.163895	10.885262	0	5.9023595	74.631813	0	0.6519931	0.60635912	0.23049714	0.3480069	0.39364088	0.11750977	227.80205	211.85785	80.534172	121.5913	137.53551	41.057133	2.3110001	-2.3080001	2.3110001	-2.3080001	0.11726525	0.12348354	0.6519931	0.60635912	0.23049714	0.3480069	0.39364088	0.11750977	227.80205	211.85785	80.534172	121.5913	137.53551	41.057133	0.11726525	0.12348354	22.203125	8.859375	4.0934258	17.444593	6.8968458	3.1650679	4.1487126	50.153137	18.704863	10.071671	4	0	0	0	15	51.586025	0	0	0	195.76648	94.289642	0	3.0813	3.1243138	26.047543	65.411842	50.935009	31.458588	19.399862	0	130.50351	0	83.810783	10.28599	89.891029	19.399862	58.470116	9.6542244	12.514709	123.50229	18.961926	78.297287	121.86	0.9462319	349.39337	458.86319	3.2219999	3.2618051	-247.60564	-1663.6438	45.319199	-9.7890797	9.7890797	-1.91959	106.92946	39.534904	-5.709599	42.403851	0.28316173	-9.1522045	0.28044355	5.77176	0.44514269	18.655344	48.113449	3.4804921	-246.45538	-1642.8857	7.6974101	-10.15315	10.15315	-1.80788	0.81834996	9450.4541	4.6653681	3.3412323	-223.13991	-1625.0481	-5.2251902	-9.4930496	9.4930496	-1.95077	609.20306	221.38438	387.8187	409.81238	199.3907	511.61932	895.08551	166.43431	383.46622	0.36339998	0.63660002	0.67270237	0.3272976	0.83981735	1.4692729	367.146	1.294583	0.06447842	4.137032	1.6890008	1.0505	335.39062
0	s1cc([nH0]c1C(=NNc1cccc([N+](=O)[O-])c1)C#N)c1ccccc1	216	14	0.5	1	7	3.601625	8.9705801	1695	35	17	36	64.967041	1.8046401	11	6	0.15789473	17	38	2	7	0.18421052	18	1	13.603599	9.2735023	8.0469942	4.7707257	0	349.37399	25	0	17	0	0	0	5	2	0	1	27	17.648054	11.242276	12.169035	6.932653	0	0.42433795	5.7548876	126	1.4339402	1.7973061	-1.7973061	0.15170921	0.14373125	31.209358	62.057056	20.299505	35.079182	0	6.6995511	0	14.463444	87.760391	0	31.038883	0	39.613625	0	0.85889637	0.52670711	0.12069193	0.14110364	0.47329286	0.020411707	281.90784	172.87634	39.613625	46.313175	155.34465	6.6995511	1.798	-1.799	1.798	-1.799	0.15183537	0.14341301	0.85889637	0.52670711	0.12069193	0.14110364	0.47329286	0.020411707	281.90784	172.87634	39.613625	46.313175	155.34465	6.6995511	0.15183537	0.14341301	19.753086	9.7962961	5.489603	13.515673	6.5872989	3.6432917	3.5612712	47.258724	18.201277	9.5864143	3	0	0	1	14	32.846104	0	0	9.4210396	206.35771	69.404869	0	4.058084	0	44.516121	0	98.596107	0.92957383	16.663008	0	180.547	0	36.791183	9.6419096	7.0856161	64.507896	50.935009	17.531321	29.344046	174.60468	2.7567475	31.277687	106.89	0.8165679	328.22101	427.85666	3.7590001	5.2398725	-181.73013	-1173.7247	179.10406	-8.8208599	8.8208599	-1.34137	72.551476	15.424973	-0.40006486	48.005928	0.000175761	-6.9637556	1.3339984	4.0152798	0.71846032	3.7711151	48.405994	6.562479	-183.43001	-1173.2769	171.26965	-9.0885897	9.0885897	-1.4546601	1.3897597	7652.1016	4.6799917	6.1903939	-163.09708	-1140.7626	165.55667	-9.1571503	9.1571503	-1.65724	586.95996	305.65619	281.3038	496.7883	90.171677	549.56982	506.06552	24.352385	43.504284	0.5207445	0.4792555	0.84637511	0.15362492	0.93629861	0.86218065	343.95676	1.0954309	0.0000062	4.371964	2.1088467	0.010890305	318.9375
0	O=C1N(C)c2ccccc2C(NN)=C1	216	6	0.33333334	0.5	4	2.4116273	7.3493161	271	23	6	25	40.068489	1.6027396	11	3	0.11538462	6	26	2	3	0.11538462	18	0	7.8195634	5.8867512	4.2919269	2.6547005	1	189.218	14	0	10	0	0	0	3	1	0	0	15	10.129392	6.8449349	6.736382	3.7996597	0	0.61744827	4.9068904	72	2.1290905	1.2818094	-1.2818094	0.19740546	0.24267782	57.197842	28.026482	25.857038	0	0	12.949531	0	12.254904	36.764713	0	0	3.8753545	23.956503	0	0.79698873	0.38256952	0.13854805	0.20301129	0.61743045	0.06446325	160.10098	76.851471	27.831858	40.781391	124.03089	12.949531	1.283	-1.2819999	1.283	-1.2819999	0.19719407	0.2425897	0.79698873	0.38256952	0.13854805	0.20301129	0.61743045	0.06446325	160.10098	76.851471	27.831858	40.781391	124.03089	12.949531	0.19719407	0.2425897	10.515555	4.2448978	1.8834721	7.3285823	2.8670311	1.2417129	1.5008053	29.036722	13.643277	5.3319097	2	0	0	2	7	13.566921	0	0	9.4210396	115.15047	26.348633	21.480953	0.46720001	53.787209	5.2587838	23.862217	0	3.185575	32.897186	0	90.972672	0	2.7567475	5.5152102	23.862217	0	21.012543	3.185575	38.288162	88.215919	5.2587838	32.897186	58.360001	0.73908371	200.88237	256.017	0.57599998	5.7534161	-102.82438	-572.30054	43.543179	-8.5722303	8.5722303	-0.36078	53.074631	11.641942	0.52920103	37.338924	0.000439711	-3.2207615	0.86770052	3.5570617	0.36507824	-0.33143836	36.809723	4.3326793	-103.04338	-569.78467	35.484631	-8.7163601	8.7163601	-0.57398999	0.59922361	1297.4784	2.6185982	5.4721446	-92.502228	-555.20612	31.617001	-8.5213404	8.5213404	-0.49213001	376.73215	273.69492	103.03722	324.22467	52.507465	351.1506	132.09372	170.6577	219.05687	0.72649741	0.27350259	0.8606239	0.13937612	0.93209618	0.35063034	206.91159	0.98143703	0.021112405	2.3697362	1.966053	0.34432524	192.79688
0	Clc1ccc(cc1Cl)CNC1=CC(=O)c2ccccc2C1=O	216.5	12	0.5	1	6	3.3286493	8.6042671	1109	36	12	33	54.924389	1.6643754	11	3	0.085714288	12	35	3	3	0.085714288	20	0	12.910192	9.3259087	7.391983	5.2462878	1	332.186	22	0	17	2	0	0	1	2	0	0	24	15.68987	10.982763	10.558551	7.3409014	0	0.46637034	5.5849624	116	1.5234416	1.406854	-1.406854	0.14535412	0.204147	38.395081	49.862133	8.6190128	8.458519	8.458519	0	0	26.718348	120.43842	0	0	0	27.270733	0	0.87603509	0.60518712	0.094617516	0.12396488	0.39481288	0.029347364	252.4915	174.42749	27.270733	35.729252	113.79327	8.458519	1.406	-1.408	1.406	-1.408	0.14509246	0.20383523	0.87603509	0.60518712	0.094617516	0.12396488	0.39481288	0.029347364	252.4915	174.42749	27.270733	35.729252	113.79327	8.458519	0.14509246	0.20383523	16.84375	7.2664361	3.7530863	13.516343	5.7656736	2.9536927	3.54231	44.318722	15.441277	8.7833958	2	0	0	1	16	27.133842	0	0	5.6825762	221.59647	23.61659	0	4.3650999	18.01075	11.375222	0	0	57.281158	2.7567475	0	148.14668	0	96.73687	8.7372704	47.724434	0	18.01075	12.313473	7.0012131	159.58505	11.375222	78.297287	46.169998	0.8372708	288.22076	396.74857	4.3829999	2.5563502	-170.05724	-1028.1042	0.43623	-8.9957504	8.9957504	-1.38441	62.258183	9.8832817	0.95263696	47.711365	0.007276541	-3.4586887	1.2949121	3.2884083	0.25333288	0.072936527	46.758728	3.6245246	-168.57341	-1017.001	0.50743997	-9.3550301	9.3550301	-1.3183	0.44447243	6857.4697	4.5435081	1.8262491	-154.59872	-1004.7332	-7.5707102	-9.0945101	9.0945101	-1.4448299	540.88892	251.42426	289.46469	481.87518	59.013744	353.5025	407.56625	38.040432	54.063774	0.46483526	0.53516471	0.89089489	0.10910511	0.65355837	0.75351197	315.59561	1.1665242	0.051700037	4.0053267	1.3402821	0.91071689	284.76562
0	Clc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC	216.5	9	0.44444445	0.80000001	5	2.886682	8.3929443	752	32	6	35	60.863689	1.7389625	15	6	0.16666667	6	36	3	6	0.16666667	27	0	11.952497	8.5938578	6.6184769	4.1118073	0	294.73801	20	0	14	1	0	0	2	3	0	0	21	14.698306	9.5769854	9.5409126	5.2676201	0	0.48464775	5.3923173	100	2.156497	1.8267671	-1.8267671	0.17572014	0.17897846	36.811615	50.163494	0	17.238026	0	14.708499	17.440542	51.958797	66.346657	0	0	13.566921	13.566921	2.7775381	0.78192198	0.52082843	0.10510747	0.218078	0.47917157	0.11297053	222.51859	148.21684	29.911381	62.060421	136.36218	32.14904	1.826	-1.826	1.826	-1.826	0.17579408	0.17907995	0.78192198	0.52082843	0.10510747	0.218078	0.47917157	0.11297053	222.51859	148.21684	29.911381	62.060421	136.36218	32.14904	0.17579408	0.17907995	16.371881	7.3198571	3.8144045	13.542557	5.9903288	3.0971737	4.0562186	41.427895	21.970104	7.7088389	2	0	0	2	12	27.133842	0	0	11.365152	189.32768	41.352348	0	2.6528001	36.0215	12.57542	34.862103	20.926258	3.185575	5.9423227	0	74.073341	3.9819686	129.66289	7.5644398	58.724319	0	36.0215	13.109866	3.5006065	70.572739	33.501678	105.80067	67.43	0.80517453	284.57901	366.05481	2.3139999	3.0936635	-162.51904	-1066.2859	-84.429939	-9.21488	9.21488	-0.13548	41.343624	9.3523664	-6.0266776	26.413021	0.11474633	-4.0939422	0.55013275	2.9316146	0.76261091	1.9817429	32.439697	2.9953208	-162.08153	-1056.0474	-87.605453	-9.4713202	9.4713202	-0.40018001	0.60768908	2707.4165	3.0308154	3.1539071	-147.97209	-1043.4635	-94.714081	-9.0452604	9.0452604	-0.27994001	491.59589	289.21353	202.38232	416.33282	75.263062	528.10394	369.55014	86.831215	158.5538	0.58831567	0.41168436	0.84690052	0.15309945	1.0742644	0.75173563	301.64001	1.0882215	0.18165943	2.5831816	2.1333814	1.1009914	270.84375
0	Clc1ccc(OC(=O)c2ccc(cc2)C(=O)Oc2ccc(Cl)cc2Cl)c(Cl)c1	216.5	17	0.47058824	0.8888889	9	3.8106024	9.2777872	2400	43	18	38	63.763401	1.6779842	10	6	0.15000001	18	40	2	6	0.15000001	20	0	16.94207	10.773502	9.2899666	5.7974348	0	456.108	28	0	20	4	0	0	0	4	0	0	30	20.258783	12.84457	13.329408	8.2323132	0	0.38983503	5.9068904	144	1.3998573	1.7668883	-1.7668883	0.16911663	0.15421161	13.456573	51.693352	16.917038	0	0	29.416998	0	122.54904	118.32779	0	0	0	32.141354	0	0.83990115	0.7100563	0.083592132	0.16009885	0.28994367	0.076506719	322.94379	273.01819	32.141354	61.558353	111.48396	29.416998	1.77	-1.766	1.77	-1.766	0.16892655	0.15402038	0.83990115	0.7100563	0.083592132	0.16009885	0.28994367	0.076506719	322.94379	273.01819	32.141354	61.558353	111.48396	29.416998	0.16892655	0.15402038	22.68	10.346939	6.25	20.012012	9.0855007	5.469099	6.4935412	53.795929	18.360069	11.037341	2	0	0	0	20	27.133842	0	0	0	298.90881	51.341549	0	6.8438001	21.999775	15.490929	0	0	54.095581	0	0	190.43427	0	167.08144	11.0643	47.724434	21.999775	0	16.858006	14.002426	176.43184	15.490929	156.59457	52.599998	0.92109495	384.50214	495.18021	7.5339999	1.7097594	-237.33656	-1486.2316	-80.538277	-9.7139502	9.7139502	-1.2985801	88.415161	13.349185	-1.2058333	57.965824	0.051564083	-1.9623182	1.5555118	4.6027522	0.16805132	10.890322	59.171658	1.6377438	-234.30489	-1467.624	-92.99511	-9.8678398	9.8678398	-1.38664	0.21808176	15719.287	5.8706012	2.0439034	-215.23134	-1454.5082	-84.683701	-9.3845501	9.3845501	-1.29993	684.35376	221.06001	463.29373	628.49091	55.86285	391.27621	818.1767	242.23372	426.90051	0.3230201	0.6769799	0.91837138	0.081628613	0.57174557	1.1955465	403.93546	1.2370079	0.042486232	5.2142577	1.1948452	1.0747726	368.71875
0	O=C(N)NN=C1CC(C)CCC1C(C)C	216.5	7	0.42857143	0.75	4	2.7565129	7.5193667	378	19	0	36	51.07	1.418611	21	7	0.19444445	0	36	2	8	0.22222222	34	0	9.7861834	7.8533711	5.6223702	4.4323573	1	211.30899	15	0	11	0	0	0	3	1	0	0	15	11.422285	8.0080719	7.0029078	4.5317106	0	0.56650949	4.9068904	70	2.4722812	1.3717197	-1.3717197	0.24325843	0.25561452	83.476501	0	0	25.857038	0	0	17.440542	26.103939	56.243034	0	9.4210396	17.442276	0	6.6511192	0.82882166	0.47751221	0.099298723	0.17117833	0.52248782	0.071879603	201.10155	115.8614	24.093395	41.533936	126.77408	17.440542	1.369	-1.374	1.369	-1.374	0.2439737	0.2554585	0.82882166	0.47751221	0.099298723	0.17117833	0.52248782	0.071879603	201.10155	115.8614	24.093395	41.533936	126.77408	17.440542	0.2439737	0.2554585	13.066667	5.915	4.1652894	11.49184	5.15096	3.5980661	3.9462671	37.464653	23.915346	6.0361009	2	0	0	2	9	22.987961	0	0	27.163528	142.27646	24.140093	0	2.1029	50.785416	7.5867038	0	0	13.232388	16.663008	0	0	56.605217	123.84026	6.1497102	23.862217	16.663008	31.120617	0	32.897186	56.605217	7.5867038	99.978043	67.480003	0.6827473	242.63548	309.49811	2.0090001	5.2421994	-114.45166	-736.07941	-33.656349	-9.1446199	9.1446199	0.91311997	31.637367	11.25009	-3.7998371	16.688818	0.003215466	-3.6937485	0.46032181	3.1295884	0.5773024	0.10533424	20.488655	4.8814011	-114.84418	-730.22064	-23.686411	-9.5582104	9.5582104	0.61729002	0.71282113	1883.3516	2.9854288	5.2523413	-104.41869	-718.19543	-32.65683	-9.1784	9.1784	0.56156999	447.43378	337.35846	110.07531	384.3812	63.052563	461.84372	151.24348	227.28314	310.60025	0.75398523	0.24601476	0.85907954	0.14092043	1.0322058	0.33802429	263.6058	0.92927754	0.16031031	2.3742201	2.1275802	0.95060855	227.39062
0	Brc1cccc2c1cccc2C(=O)Nc1ccccc1	216.5	10	0.5	1	5	3.1183503	8.3482971	811	31	16	32	47.49358	1.4841744	12	3	0.088235296	17	34	1	3	0.088235296	16	0	12.223063	9.350853	7.0848222	5.3987174	0	326.19299	20	1	17	0	0	0	1	1	0	0	22	13.949383	11.242276	9.7540197	7.7828231	0	0.49991596	5.4594316	104	1.5987163	1.2272332	-1.2272332	0.20933937	0.26248306	11.160298	46.919247	0	8.6190128	0	12.949531	0	97.061546	85.784325	0	0	0	13.566921	0.13689101	0.90349907	0.71162659	0.049615938	0.096500933	0.28837338	0.046884995	249.54443	196.54968	13.703812	26.653343	79.648087	12.949531	1.229	-1.227	1.229	-1.227	0.20911311	0.2624287	0.90349907	0.71162659	0.049615938	0.096500933	0.28837338	0.046884995	249.54443	196.54968	13.703812	26.653343	79.648087	12.949531	0.20911311	0.2624287	14.917356	6.8400002	3.4425001	11.508739	5.1993446	2.5884554	2.9918947	42.873516	16.026484	8.4864588	1	0	0	1	16	13.566921	0	0	5.6825762	226.39612	19.649082	0	4.9278998	0	23.269535	0	0	27.047791	0	0	202.27606	0	48.710842	8.6767197	23.862217	0	0	3.185575	28.968531	194.07503	5.2587838	45.954094	29.1	0.84343451	276.19778	386.74371	4.875	2.7050285	-139.68196	-869.64026	46.748291	-8.8359404	8.8359404	-0.96193999	68.651009	5.2204299	-0.74808848	49.11599	0.003396837	-2.9858382	0.75479722	5.7909927	0.13842167	7.7654037	49.864079	2.5534239	-139.55966	-862.1012	43.869228	-8.7311296	8.7311296	-1.01673	0.42054197	5415.416	4.0745401	2.6611931	-130.40126	-853.58112	43.436211	-8.7785597	8.7785597	-1.03404	520.57721	222.70575	297.87149	496.66953	23.907692	273.70535	365.48831	75.165733	91.782944	0.42780539	0.57219458	0.95407462	0.045925353	0.52577281	0.70208275	300.88513	1.1786559	0.063159041	3.5675967	1.6336963	0.89658922	276.75
0	[Cl+3]([O-])([O-])([O-])[O-].[Cl+3]([O-])([O-])([O-])[O-].[N+]1(C)C(=CC(c2ccccc2)c2ccc([N+](C)C)cc2)CCC2CCCCC12	216.5	13	0.92307693	12	1	3.4354639	9.3951244	2063	46	12	74	123.17081	1.6644704	36	7	0.093333334	12	75	1	8	0.10666667	62	0	23.281967	16.748194	14.834996	8.8430414	0	575.48596	38	0	26	2	0	0	2	8	0	0	39	28.509861	18.35516	17.631031	10.898979	0	0.30322024	6.2854023	188	0.0000000202	3.2908218	-3.2908218	0.10758271	0.094058804	77.118034	158.16975	13.399102	0	0	0	17.238026	67.285728	94.485641	29.481501	0	129.5513	0	0	0.74981755	0.54676712	0.22080259	0.25018248	0.45323288	0.029379873	439.93976	320.80417	129.5513	146.78934	265.9249	17.238026	3.2909999	-3.2909999	3.2909999	-3.2909999	0.10756609	0.09419629	0.74981755	0.5049935	0.22080259	0.25018248	0.4950065	0.029379873	439.93976	296.29437	129.5513	146.78934	290.43472	17.238026	0.10756609	0.09419629	34.202499	15.851901	13.483948	31.766146	14.692414	12.479693	12.282141	82.740547	53.019451	14.358534	8	0	4	0	26	129.5513	0	29.481501	0	399.64951	13.399102	0	2.3952999	6.2486277	0	203.9901	0	10.781946	101.44831	4.4107962	176.43184	113.21043	2.7567475	12.26394	206.25674	0	4.4107962	17.520662	2.7567475	289.64227	0	98.691559	145.44	0.80743289	586.72906	712.73541	9.4239998	179.11519	-325.59323	-2498.3728	647.90839	-7.48874	7.48874	-4.43574	114.36089	11.47835	29.849354	95.972816	0.035051689	-217.17192	1.2274468	9.7293482	16.83651	-4.0821304	66.123459	173.39314	-324.65714	-2511.6917	833.6261	-7.1426001	7.1426001	-4.52069	39.947235	66906.133	10.782404	186.44199	-300.38055	-2453.3506	73.520248	-10.06257	10.06257	-4.96841	1032.3817	546.48615	463.68039	675.59253	356.78918	1798.4858	1525.9722	82.805748	272.5137	0.52934504	0.44913658	0.6544019	0.34559813	1.7420745	1.4781084	598.4762	1.2245197	0.028281083	7.8571601	2.4517653	1.3213371	469.96875
0	Clc1ccc(cc1)C=C1SC(=S)N(CNc2ccc([N+](=O)[O-])cc2)C1=O	216.5	16	0.5	1	8	3.7216599	9.0673342	1938	38	12	38	75.405052	1.9843435	12	5	0.125	12	40	4	6	0.15000001	24	0	15.605814	9.4032593	9.0340223	4.4700847	0	405.88599	26	0	17	1	0	0	3	3	0	2	28	18.681435	11.112519	12.435561	6.4158163	0	0.41210872	5.8073549	134	1.413842	1.8401482	-1.8401482	0.14739145	0.16233194	46.380779	72.815216	40.003525	0	0	19.649082	0	63.483059	73.852371	0	0	0	47.634861	0	0.81506199	0.50841308	0.13093014	0.18493801	0.49158689	0.054007865	296.53494	184.97029	47.634861	67.283943	178.8486	19.649082	1.839	-1.84	1.839	-1.84	0.14736269	0.16249999	0.81506199	0.50841308	0.13093014	0.18493801	0.49158689	0.054007865	296.53494	184.97029	47.634861	67.283943	178.8486	19.649082	0.14736269	0.16249999	20.727041	9.4674559	5.5177011	17.73122	8.0458012	4.6670723	5.4869952	51.607517	21.812485	10.470659	2	0	0	1	16	44.951431	0	0	5.6825762	231.35045	70.931358	0	4.0893002	0	33.479465	23.862217	68.945755	3.185575	1.5507339	0	144.64609	17.643185	122.07371	10.83921	30.947832	3.1243138	50.935009	4.7363091	27.024853	141.14548	40.91272	116.56021	110.25	0.88552737	363.81891	458.3551	4.4660001	9.0614309	-202.98193	-1334.9636	112.76746	-9.2054701	9.2054701	-1.82758	71.383949	16.912893	-3.0511818	42.37096	0.011303783	-7.3850746	0.5743888	3.7524855	0.37714201	7.76192	45.422142	9.4756908	-205.42476	-1331.1538	72.999252	-9.2513704	9.2513704	-1.60789	1.3049294	10017.87	4.9680467	8.5609827	-184.31262	-1299.6847	68.047852	-9.4154701	9.4154701	-2.1703899	632.63843	334.66925	297.96918	523.03693	109.60148	615.45673	548.26331	36.700069	67.193459	0.52900559	0.47099444	0.82675493	0.17324504	0.97284126	0.86662978	379.09457	1.2026252	0.083382733	4.2878847	1.7084146	1.2381725	337.5
0	O=C1C(C)C2CC(O)C3C11C2OC(OC1CC1C(C)(C)CCC(O)C31C)(C)C	216.7	8	0.375	0.60000002	5	2.8145432	9.4077826	1500	71	0	64	82.231133	1.2848614	36	8	0.11764706	0	68	1	8	0.11764706	67	0	18.066401	15.947229	11.131721	9.5315466	0	392.53598	28	0	23	0	0	0	0	5	0	0	32	20.438793	16.02458	12.870534	9.6148796	0	0.40790597	6	178	1.7399036	2.1930392	-2.1930392	0.095666423	0.17849688	127.96158	36.681259	8.458519	1.1085443	20.648346	0	0	72.300606	74.990707	0	0	0	13.566921	20.542593	0.85446769	0.48211682	0.090654328	0.14553232	0.51788318	0.054878	321.50122	181.40083	34.109512	54.757858	194.85825	20.648346	2.1949999	-2.194	2.1949999	-2.194	0.095671982	0.17821331	0.85446769	0.48211682	0.090654328	0.14553232	0.51788318	0.054878	321.50122	181.40083	34.109512	54.757858	194.85825	20.648346	0.095671982	0.17821331	19.933594	5.6177287	2.1823347	19.284231	5.4278493	2.1066766	3.7382824	68.494545	44.145451	10.368121	5	0	0	2	22	18.574432	0	0	0	283.46146	8.458519	27.133842	2.9158001	50.770454	5.6876111	71.736588	0	17.643185	0	0	0	75.473625	199.95609	10.32686	45.861992	50.770454	17.643185	25.874598	0	75.473625	5.6876111	199.95609	75.989998	0.7191506	376.25909	545.83276	3.26	4.0535951	-218.71144	-2144.6387	-216.7357	-10.0181	10.0181	0.84942001	157.46634	44.009342	-9.9233818	59.679058	0.012464359	-1.6181378	1.1052078	16.723925	2.8470767	35.936337	69.60244	3.9125502	-219.41681	-2098.8066	-131.77847	-10.40503	10.40503	0.67061001	0.70950282	4161.4629	3.2559917	4.1593323	-205.95157	-2114.3289	-208.5079	-10.30067	10.30067	0.73856997	569.69196	410.01239	159.67957	488.94919	80.74279	899.97723	350.33698	250.33282	549.6402	0.71970892	0.28029108	0.85826939	0.14173061	1.5797611	0.61495858	394.61682	1.0026462	0.26507309	2.7315512	2.0693085	1.406346	391.5
0	[I-].Oc1cc2C[N+](C)CCc2cc1OC	217	8	1	0	0	2.6351233	7.3146796	288	21	6	31	49.526337	1.5976238	16	4	0.12903225	6	31	0	4	0.12903225	25	0	11.166945	7.276021	4.9048934	2.8618073	0	321.15799	15	0	11	0	0	1	1	2	0	0	15	10.129392	7.8449349	6.7027087	3.6161563	0	0.56650949	4.9068904	72	0.0000000524	2.114944	-2.114944	0.16476233	0.47282577	44.438282	87.615646	30.109364	0	10.324173	0	8.6190128	26.718348	0	0	0	0	0	68.359352	0.68389738	0.3442547	0.24751364	0.31610259	0.65574533	0.068588965	188.88164	95.077698	68.359352	87.302536	181.10648	18.943186	2.1159999	-2.1140001	2.1159999	-2.1140001	0.16446126	0.47303689	0.68389738	0.3442547	0.24751364	0.31610259	0.65574533	0.068588965	188.88164	95.077698	68.359352	87.302536	181.10648	18.943186	0.16446126	0.47303689	13.066667	5.3650794	2.7654321	13.844977	5.7091708	2.9531016	5.269556	38.082687	20.727312	7.1562815	1	1	1	1	9	0	58.088055	0	0	161.99947	19.420795	13.566921	-2.7580299	109.38051	0	0	18.439579	6.37115	87.14946	0	35.286369	0	28.926434	5.4025502	72.995392	36.385113	0	16.858006	0	72.594353	18.439579	68.281059	33.900002	1.0044965	276.18417	319.7204	3.108	12.451984	-122.37179	-703.50677	-7.9435301	-6.7821102	6.7821102	-0.53487003	52.351082	11.347428	8.7126884	39.263737	0.029388508	-65.001137	0.66896015	3.1712322	6.6807394	-2.1296654	30.551048	2.0734403	-122.56948	-664.26538	-64.167252	-8.9100904	8.9100904	-0.20761999	5.4052896	7574.2017	4.8563399	19.860388	-112.2261	-677.92139	-42.665039	-4.6139398	4.6139398	-1.30023	508.55618	328.20181	180.35437	323.90582	184.65036	694.47504	381.26913	147.84744	313.2059	0.64535999	0.35464001	0.63691258	0.36308745	1.3655818	0.74970895	286.35791	1.3013049	0.03597014	3.3121531	1.4368259	0.62817615	246.79688
0	O=C1N(N(C)c2cc(N3CCCC3)cc(c21)c1ccc(OC)cc1)c1ccccc1	217	13	0.46153846	0.85714287	7	3.3904297	9.5584822	2275	52	18	55	79.027084	1.4368562	25	6	0.10169491	18	59	1	6	0.10169491	40	0	17.337418	15.17928	10.377344	7.3867512	1	399.49399	30	0	25	0	0	0	3	2	0	0	34	20.664562	17.225405	14.669035	9.9158163	0	0.38632196	6.0874629	166	1.3807918	1.8800981	-1.8800981	0.14667432	0.18504989	128.23979	83.781563	0	0	0	12.949531	0	95.349129	61.274521	0	0	0	13.566921	2.503756	0.92702353	0.43427065	0.040412579	0.072976477	0.56572938	0.032563902	368.64502	172.69432	16.070677	29.020208	224.97089	12.949531	1.88	-1.883	1.88	-1.883	0.14680851	0.18481147	0.92702353	0.43427065	0.040412579	0.072976477	0.56572938	0.032563902	368.64502	172.69432	16.070677	29.020208	224.97089	12.949531	0.14680851	0.18481147	21.82526	9.469388	4.1991668	15.824941	6.784061	2.9828465	3.5785787	65.573822	34.824177	11.769547	1	0	0	0	20	13.566921	0	0	0	322.29294	44.01046	0	4.974	20.127785	5.2587838	0	36.879158	27.047791	68.281059	0	200.44618	37.736813	13.513671	12.15315	23.862217	10.999887	9.1278973	8.4290028	14.641393	231.81184	42.137939	68.281059	36.02	0.70486504	397.66522	566.7666	4.723	6.1283131	-208.27087	-1729.0031	80.333969	-8.4133701	8.4133701	-0.16817001	134.93066	49.177589	-0.56377923	63.203728	0.48338717	-4.7477427	0.45712876	6.7298326	0.18682534	14.879	63.767506	5.3167944	-208.73964	-1717.1879	39.679642	-8.5652103	8.5652103	-0.24547	0.80856985	7941.2891	4.4585166	4.7290106	-191.64845	-1696.4764	27.3351	-8.6147099	8.6147099	-0.39326999	698.60797	507.86905	190.73892	664.14667	34.461315	954.79382	359.16141	317.13013	595.63245	0.72697288	0.27302712	0.95067143	0.049328543	1.366709	0.51411009	432.55414	0.99260873	0.06206239	3.6232913	3.3774276	0.90264606	402.46875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(N)c1c[nH0]ccc1C	217	6	0.5	1	3	2.516624	8.1948214	522	37	12	37	70.980667	1.9183965	11	7	0.1891892	12	37	4	7	0.1891892	21	0	13.057908	7.3867512	6.5644536	3.5653841	0	365.258	26	0	13	0	0	0	5	8	0	0	26	20.016144	8.5769854	12.056326	4.8601732	0	0.39124358	5.7004399	124	0.0000000135	2.9092393	-2.9092393	0.10782523	0.12574109	46.287991	60.129379	0	17.238026	18.782692	19.649082	13.399102	33.211121	0	0	0	0	121.04264	14.418659	0.45579705	0.49010071	0.39360127	0.54420298	0.50989926	0.15060169	156.86652	168.67242	135.4613	187.29218	175.48627	51.830875	2.911	-2.9070001	2.911	-2.9070001	0.10786671	0.125903	0.45579705	0.49010071	0.39360127	0.54420298	0.50989926	0.15060169	156.86652	168.67242	135.4613	187.29218	175.48627	51.830875	0.10786671	0.125903	24.038462	11.111111	7.1649542	16.645132	7.5706868	4.8257856	4.846734	42.130722	17.411278	8.2263393	3	0	0	2	11	19.249496	0	0	17.742489	133.93413	143.29985	13.566921	1.60572	58.282413	43.301163	0	152.80502	30.233366	0	0	87.358269	0	46.839687	8.5561895	45.119064	42.170757	152.80502	11.614578	41.167431	87.358269	5.2587838	33.326015	213.67	0.92799008	344.15869	393.60117	1.447	3.2586846	-234.32384	-1571.7756	-11.50475	-10.28829	10.28829	-2.17137	62.480061	12.301514	-19.959162	30.320789	0.082386911	-12.158469	2.7096002	3.9594769	4.1758976	13.106296	50.279949	0							0.46790034	5063.7129	3.723357	3.3654184	-210.81456	-1534.929	-59.020988	-10.26716	10.26716	-2.1770401	534.79828	258.14685	276.6514	250.64664	284.15161	751.46552	804.22559	18.504541	52.760113	0.48269951	0.51730049	0.46867514	0.53132486	1.4051383	1.5037925	349.55673	1.252962	0.15338346	3.1237381	1.8525395	1.2233871	291.51562
0	O=C(O)C1(C(=O)O)C2CCCCCCC21	217	6	0.33333334	0.5	4	2.4897013	7.5526872	332	26	0	31	43.526337	1.4040754	16	4	0.125	0	32	2	4	0.125	30	0	8.6082649	6.8973413	5.5826421	4.72718	0	212.245	15	0	11	0	0	0	0	4	0	0	16	11.052042	7.0520415	7.1139317	4.8045306	0	0.59002918	5	80	2.1425247	1.5225331	-1.5225331	0.18132442	0.21704195	59.715405	0	0	0	20.648346	29.416998	0	17.402626	34.805252	0	0	0	27.133842	15.535081	0.54688078	0.46358809	0.20848936	0.45311922	0.53641194	0.24462985	111.92329	94.876801	42.668922	92.734268	109.78075	50.065342	1.526	-1.522	1.526	-1.522	0.180865	0.21681997	0.54688078	0.46358809	0.20848936	0.45311922	0.53641194	0.24462985	111.92329	94.876801	42.668922	92.734268	109.78075	50.065342	0.180865	0.21681997	11.484375	4.1076388	1.4726077	10.10025	3.5770555	1.2720702	2.4086103	33.236687	19.407312	5.389564	4	0	0	4	9	0	0	0	0	99.268044	29.416998	54.267685	1.7422	0	15.490929	47.724434	50.770454	8.8215923	0	0	0	113.21043	0	5.2386599	47.724434	0	59.592045	0	0	113.21043	15.490929	0	74.599998	0.77397573	204.65755	274.22696	2.26	4.8407044	-126.24556	-753.95844	-175.0377	-11.29445	11.29445	0.33478999	26.648308	8.9045706	-0.54525632	13.214649	0.092939496	-8.0314674	-0.2893447	2.3767624	0.37587512	2.3487308	13.759906	4.6038318	-126.74375	-741.23206	-168.63132	-11.45196	11.45196	0.32699999	0.66999483	1491.1459	2.6505826	4.4510636	-118.19702	-738.64709	-175.94856	-11.42801	11.42801	0.35229	385.21442	248.80032	136.41408	229.15376	156.06064	379.66928	207.62222	112.38625	172.04706	0.64587492	0.35412508	0.59487331	0.40512669	0.98560512	0.53897834	225.64221	1.037318	0.25493315	2.1134613	1.4889543	1.0671058	204.60938
0	Cl.NCCc1ccccc1	217	6	1	0	0	2.3334491	5.9761019	94	8	6	22	31.087946	1.4130884	12	3	0.14285715	6	21	0	3	0.14285715	15	0	6.6030602	4.8009648	3.1724854	2.7642369	0	157.644	10	0	8	1	0	0	1	0	0	0	9	6.5270977	5.5270977	4.4318519	3.7247448	0	0.68007702	4.1699252	38	0.0000000377	0.84127498	-0.84127498	0.1728325	0.39186966	17.061544	21.326929	25.21139	0	0	0	0	24.102179	61.274521	36.07946	0	0	0	6.6511192	0.96530581	0.66824466	0.034694165	0.034694165	0.33175531	0	185.05602	128.10728	6.6511192	6.6511192	63.599865	0	0.84100002	-0.84299999	0.84100002	-0.84299999	0.1724138	0.39145908	0.96530581	0.66824466	0.034694165	0.034694165	0.33175531	0	185.05602	128.10728	6.6511192	6.6511192	63.599865	0	0.1724138	0.39145908	10	5.7600002	3.7024794	8.9915152	5.1117578	3.2507226	4.5962448	25.361517	12.878484	4.7470026	1	0	0	1	9	0	0	0	0	158.52769	0	17.742489	1.9897701	32.897186	0	0	18.439579	3.185575	18.868406	0	88.215919	0	52.501492	4.61654	0	0	0	3.185575	32.897186	107.08433	18.439579	52.501492	26.02	0.71300292	191.70714	221.09866	2.3440001	1.4585562	-76.798256	-361.00891	-13.2021	-9.6636496	9.6636496	0.1758	14.795299	0.58754504	0.32429606	15.122867	0.004102713	-0.25124666	-0.00545009	3.9599495	2.387712	-4.8737159	14.798571	1.4224068	-76.104607	-355.41562	2.25613	-9.5453901	9.5453901	-0.034529999	0.19487958	1048.0513	2.5784135	1.4738827	-69.916412	-351.60382	-5.4152999	-9.4962997	9.4962997	0.02115	371.28159	204.02296	167.25864	355.27106	16.010553	171.58331	140.99904	36.76432	30.584276	0.54951	0.45048997	0.95687759	0.0431224	0.46213794	0.37976304	208.93684	0.94601178	0.22967966	2.2886431	1.1275305	1.0968301	166.64062
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1O)COc1ccccc1	217	13	0.46153846	0.85714287	7	3.4513395	8.7233324	1291	33	17	37	65.446808	1.7688326	14	5	0.125	17	40	0	5	0.125	23	0	12.902457	8.9806099	8.0228567	4.3802624	0	326.38	23	0	16	0	0	0	4	2	0	1	26	15.648053	10.53517	11.309663	6.2079082	0	0.46357921	5.7004399	124	1.2885802	1.8964522	-1.8964522	0.11459608	0.18955445	2.2085397	68.101669	28.692327	11.190562	23.490797	0	0	36.764713	93.290039	18.842079	0	3.8753545	0	10.271297	0.87315816	0.54947233	0.047675584	0.12684184	0.45052767	0.079166263	259.08994	163.04349	14.146651	37.637447	133.6839	23.490797	1.897	-1.897	1.897	-1.897	0.11439114	0.18924618	0.87315816	0.54947233	0.047675584	0.12684184	0.45052767	0.079166263	259.08994	163.04349	14.146651	37.637447	133.6839	23.490797	0.11439114	0.18924618	16.467455	7.4861112	3.6651394	12.740485	5.7193294	2.7734706	3.1681318	46.399101	22.140898	8.9372025	3	0	0	2	13	18.842079	0	0	9.4210396	194.97969	43.777981	13.566921	3.0446	36.385113	52.990814	0	0	5.513495	0.69307917	0	158.78867	2.3471277	63.632656	8.7178497	0	71.487701	0.69307917	18.347479	17.888229	179.71492	0	32.21954	72.199997	0.80230165	296.72739	406.8046	3.0840001	7.0453205	-169.09264	-1141.0056	106.73063	-8.6068201	8.6068201	-0.65737998	61.723045	15.319364	2.9959557	38.508053	0.01511276	-3.1766803	-1.0176005	5.3039651	0.25898361	3.5941536	35.512096	6.6612244	-170.9711	-1140.2153	42.807892	-8.9992104	8.9992104	-0.39401001	0.69814229	5189.9834	3.9876885	7.4253306	-153.05765	-1111.2146	81.589523	-9.0763502	9.0763502	-0.90157002	562.5368	296.22083	266.31598	506.2641	56.272717	561.93091	505.20145	29.904846	56.729492	0.52658033	0.47341967	0.89996618	0.10003383	0.99892288	0.89807707	329.93707	1.0942595	0.082294442	3.8014638	1.9102563	1.0905262	298.26562
0	O=[N+]([O-])c1ccc(cc1)C=NNC(=O)N	217	10	0.5	1	5	3.1432476	7.4500527	438	17	6	23	43.287037	1.8820451	8	5	0.2173913	6	23	3	6	0.26086956	14	0	7.5832739	4.3867512	3.9234025	2.1100423	0	208.177	15	0	8	0	0	0	4	3	0	0	15	11.259149	5.2675848	7.0922241	3.0412414	0	0.56650949	4.9068904	68	2.1118143	1.6178527	-1.6178527	0.20625085	0.21672645	24.509808	42.10088	0	25.857038	0	6.6995511	17.440542	26.718348	0	0	9.4210396	17.442276	33.931049	6.6511192	0.61017275	0.44675756	0.27529529	0.38982728	0.55324244	0.11453198	128.60712	94.163834	58.024445	82.164536	116.60782	24.140093	1.619	-1.619	1.619	-1.619	0.20630018	0.2168005	0.61017275	0.44675756	0.27529529	0.38982728	0.55324244	0.11453198	128.60712	94.163834	58.024445	82.164536	116.60782	24.140093	0.20630018	0.2168005	13.066667	6.5540166	5.04	8.9004564	4.3282204	3.2443268	2.5682092	26.220345	10.959656	5.1166697	2	0	0	2	7	22.987961	0	0	27.163528	89.770058	58.07114	0	0.597	50.785416	11.915572	17.214357	50.935009	3.185575	16.663008	0	70.572739	0	26.618963	5.34095	30.947832	16.663008	68.823235	3.185575	35.653934	70.572739	4.8299561	17.214357	113.3	0.8587895	210.77165	242.40749	1.2539999	9.2946491	-126.56775	-614.28735	37.003719	-9.5100803	9.5100803	-1.29767	34.194042	7.171659	-5.0184441	20.689369	0.000426876	-11.592976	1.1922455	1.7979791	0.62726104	3.3423603	25.707813	8.9698601	-126.88678	-613.23846	40.289688	-9.6091003	9.6091003	-1.44347	1.5088484	2837.4104	3.6918557	9.1981077	-112.60726	-593.07111	19.871071	-9.5491695	9.5491695	-1.41011	409.4342	237.30734	172.12686	250.86496	158.56924	384.20059	278.67337	65.180489	105.52721	0.57959825	0.42040175	0.61271125	0.38728872	0.93836957	0.68063045	217.51576	1.1502484	0.000016	3.4923501	1.2868699	0.013979062	180.98438
0	O=[N+]([O-])c1cc(cc([N+](=O)[O-])c1CCNC(=O)c1ccccc1)CCNC(=O)c1ccccc1	217	19	0.47368422	0.89999998	10	3.9541247	9.8697138	3988	51	18	56	93.555504	1.670634	22	12	0.20689656	18	58	4	12	0.20689656	36	0	18.100548	13.75663	10.47604	7.6831746	0	462.46198	34	0	24	0	0	0	4	6	0	0	36	24.501425	15.93251	16.363081	10.415816	0	0.33644459	6.1699252	168	1.4841007	2.8797848	-2.8797848	0.097590469	0.12211738	98.135941	59.2407	2.2085397	17.238026	0	39.298164	0	59.92947	73.529427	0	0	0	94.995941	0.27378201	0.69749826	0.51417023	0.21416146	0.30250171	0.48582977	0.08834026	310.2821	228.72861	95.269722	134.56789	216.12137	39.298164	2.882	-2.8789999	2.882	-2.8789999	0.097501732	0.12226468	0.69749826	0.51417023	0.21416146	0.30250171	0.48582977	0.08834026	310.2821	228.72861	95.269722	134.56789	216.12137	39.298164	0.097501732	0.12226468	28.569445	14.666667	8.8177776	20.234215	10.270559	6.1257	6.1122561	66.121445	29.798553	12.448225	2	0	0	2	22	27.133842	0	0	11.365152	278.80817	107.16026	0	3.4479401	36.0215	24.688799	0	138.74918	60.466732	37.736813	0	211.71822	0	5.513495	12.47092	61.895664	0	137.89151	12.7423	5.513495	249.45502	47.396725	0	149.84	0.78632784	444.84998	588.12872	4.1960001	8.0060225	-265.32739	-2090.3633	13.36319	-9.7642097	9.7642097	-1.56742	90.717529	10.885556	-8.1767483	58.955418	0.10049584	-9.1473703	2.4934042	6.4128337	1.8315568	11.869823	67.132164	6.5637155	-265.92297	-2066.9353	40.591061	-9.6198101	9.6198101	-1.60189	1.4191825	13548.616	5.4126439	7.9158444	-242.27026	-2052.0229	-13.57209	-9.3685303	9.3685303	-1.76451	746.70782	400.03592	346.67191	548.80383	197.90402	1152.9036	998.06842	53.364021	154.83513	0.53573287	0.46426713	0.73496461	0.26503542	1.5439821	1.3366251	468.17892	1.0885861	0.056986798	5.1844559	2.147222	1.2376285	424.82812
0	O=C1C=CN=C2N(NC(N)=C21)C	217.5	5	0.40000001	0.66666669	3	2.1544609	6.9005852	172	18	0	20	34.787079	1.7393539	8	2	0.095238097	0	21	4	2	0.095238097	17	0	6.5347261	4.1547008	3.4910407	1.3720084	1	164.168	12	0	7	0	0	0	4	1	0	0	13	8.7151785	4.7236147	5.6983771	1.9082483	0	0.68129086	4.7004399	64	2.1648932	1.2925636	-1.2925636	0.14974615	0.22523475	65.035667	21.929874	17.238026	28.268095	0	0	0	0	0	0	3.8753545	5.6825762	20.21804	0	0.84036368	0.18352176	0.15963633	0.15963633	0.81647825	0	136.34702	29.77597	25.900616	25.900616	132.47166	0	1.294	-1.2920001	1.294	-1.2920001	0.14992271	0.2252322	0.84036368	0.18352176	0.15963633	0.15963633	0.81647825	0	136.34702	29.77597	25.900616	25.900616	132.47166	0	0.14992271	0.2252322	8.5917158	3.0470915	1.3313609	5.6761079	1.9273337	0.81346786	0.91164619	22.856344	11.683656	4.177938	2	0	0	2	4	19.249496	0	0	27.163528	72.216003	30.839645	0	-0.89840001	50.785416	11.017323	23.862217	0	0	55.196213	0	34.85754	0	0	4.36941	23.862217	19.787321	17.888229	5.513495	32.897186	34.85754	8.0155315	32.897186	70.720001	0.8048051	162.24763	203.98479	-1.4529999	5.4848447	-93.312698	-465.76556	66.771988	-8.6174202	8.6174202	-0.78078002	51.397362	40.644108	-0.92190397	10.23934	0.0000214	-4.8829169	-2.3721848	1.5518035	0.2802375	1.3342756	11.161244	4.3888516	-93.556976	-465.0015	35.4552	-8.8504801	8.8504801	-1.0204999	0.27250698	860.65533	2.2896569	5.0852613	-82.113976	-447.16156	35.18214	-8.5954599	8.5954599	-1.0676301	341.72516	283.15692	58.568241	287.81192	53.913216	366.40503	75.670166	224.58867	290.73486	0.82861012	0.17138991	0.84223223	0.15776777	1.0722215	0.22143576	176.21811	1.0992626	0.018235376	2.0795672	1.8222227	0.28082147	149.34375
0	O=C(N)NN=C(C)C1=CC2(C)CCC1C2(C)C	217.5	8	0.5	1	4	2.8736248	7.8666534	506	27	0	38	54.321976	1.4295257	21	8	0.20512821	0	39	3	9	0.23076923	36	0	11.001726	9.0689144	6.1065149	4.916502	0	235.33099	17	0	13	0	0	0	3	1	0	0	18	12.844935	9.4307213	7.7774925	5.3062954	0	0.54234898	5.1699252	94	2.0197825	1.4129716	-1.4129716	0.23616238	0.24815176	72.511559	10.964937	0	25.857038	0	0	17.440542	38.358845	68.49794	0	9.4210396	17.442276	0	6.6511192	0.84452677	0.52544898	0.090188354	0.15547322	0.47455105	0.065284856	225.61136	140.37122	24.093395	41.533936	126.77408	17.440542	1.414	-1.4119999	1.414	-1.4119999	0.23620933	0.24858357	0.84452677	0.52544898	0.090188354	0.15547322	0.47455105	0.065284856	225.61136	140.37122	24.093395	41.533936	126.77408	17.440542	0.23620933	0.24858357	13.432098	4.2806182	2.0618014	11.418532	3.5993884	1.7186497	2.4176311	40.984653	23.915346	6.6566076	2	0	0	2	11	22.987961	0	0	27.163528	169.47636	24.140093	0	2.4131	50.785416	7.5867038	0	0	4.4107962	19.848583	0	17.643185	37.736813	157.16628	6.8523102	23.862217	16.663008	22.299025	3.185575	32.897186	55.379993	7.5867038	133.30406	67.480003	0.69509667	267.14529	338.55865	1.6440001	4.6385956	-125.29317	-860.7699	114.85568	-7.3950901	7.3950901	-1.5209399	260.59708	172.56496	-7.0963044	48.837898	0.42976472	-3.5393758	-1.9558787	31.105257	0.94115835	10.552943	55.746632	3.5352366	-125.54241	-851.12091	186.52513	-8.3792801	8.3792801	-0.36251	0.49799299	2117.521	2.9996758	4.9489064	-114.46254	-845.08868	97.261772	-7.6259799	7.6259799	-1.92101	461.40765	320.94772	140.45992	389.46521	71.942436	453.82007	198.32941	180.48781	255.49068	0.69558388	0.30441612	0.84408051	0.15591948	0.98355561	0.42983556	274.59875	0.96844029	0.21217169	2.592231	1.662535	1.194036	243
0	S=C(NC1CCCCC1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	217.5	10	0.5	1	5	3.2007303	8.9017506	1295	38	6	57	73.771057	1.2942291	33	12	0.20689656	6	58	1	12	0.20689656	51	0	16.939543	14.767585	9.5958519	8.2211971	0	347.56699	24	0	21	0	0	0	1	1	0	1	25	18.120956	15.413849	10.998037	9.0268402	0	0.42571631	5.643856	126	2.104569	1.4162378	-1.4162378	0.15346058	0.25366712	126.84216	16.989292	40.003525	0	10.324173	0	0	57.213665	138.59001	0	0	0	0.13689101	7.7675405	0.95418423	0.5120002	0.019867007	0.045815796	0.48799983	0.025948787	379.63864	203.7081	7.9044313	18.228603	194.15915	10.324173	1.4220001	-1.415	1.4220001	-1.415	0.15260197	0.25371024	0.95418423	0.5120002	0.019867007	0.045815796	0.48799983	0.025948787	379.63864	203.7081	7.9044313	18.228603	194.15915	10.324173	0.15260197	0.25371024	20.313601	7.7091413	5.25	18.885275	7.143404	4.8531656	5.6210475	63.766171	37.875832	10.480599	2	0	0	2	19	31.384512	0	0	5.6825762	300.43533	17.134132	13.566921	5.3569999	43.395977	0.71334887	3.9819686	0	9.5567245	0	0	35.286369	94.342026	250.39154	10.72165	0	25.385227	18.01075	18.782122	0	129.6284	0.71334887	245.14812	64.349998	0.66740423	397.86725	520.77435	6.1329999	6.1779299	-167.64943	-1459.8353	-48.578949	-8.3065996	8.3065996	-0.091750003	87.123383	10.886239	-0.69605958	51.880161	0.016623994	6.3321662	1.2033125	9.8570948	0.19516684	13.279953	52.576221	5.2582483	-169.58655	-1444.6176	7.6697998	-8.8320398	8.8320398	-0.38973001	0.30365741	4792.0039	3.7131228	6.8585057	-157.84114	-1438.0743	-39.598282	-8.5148001	8.5148001	-0.62876999	629.28204	496.86707	132.41498	618.22498	11.057089	706.54498	187.36719	364.45209	519.1778	0.78957772	0.21042231	0.98242903	0.017570958	1.1227795	0.29774755	415.27155	0.92257839	0.15053791	3.2218409	2.3893995	1.2500489	376.73438
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NCC(O)CO)C	217.5	12	0.5	1	6	3.2908034	9.1375904	1576	45	12	46	71.206726	1.5479723	20	9	0.1875	12	48	3	10	0.20833333	33	0	14.332032	11.687716	8.2673426	6.0545306	0	352.38998	26	0	20	0	0	0	2	4	0	0	28	18.681435	13.396976	12.540913	8.1935062	0	0.41210872	5.8073549	134	1.7750913	2.4528177	-2.4528177	0.10909313	0.15998109	21.704248	116.83011	0	0	30.972517	12.949531	0	55.51239	73.529427	0	0	0	19.249496	23.30262	0.75575745	0.4846597	0.12018663	0.24424258	0.51534033	0.12405594	267.57617	171.59393	42.552116	86.474167	182.45641	43.92205	2.4530001	-2.454	2.4530001	-2.454	0.10925397	0.1597392	0.75575745	0.4846597	0.12018663	0.24424258	0.51534033	0.12405594	267.57617	171.59393	42.552116	86.474167	182.45641	43.92205	0.10925397	0.1597392	20.727041	9.4674559	4.54321	14.99578	6.7537656	3.2084024	3.8953071	53.943859	26.122141	9.8332748	5	0	0	3	15	19.249496	0	0	0	226.91849	41.506702	40.700764	2.4481001	53.894768	8.0155315	30.330866	64.75106	3.185575	19.971104	0	164.03209	0	38.839512	10.06474	23.862217	67.555984	28.509541	12.839799	10.756924	158.78867	47.381367	33.326015	93.360001	0.74409854	354.05035	473.57971	1.603	6.353847	-196.45987	-1445.5729	-80.723846	-8.9215498	8.9215498	-0.91575003	108.14783	9.8348198	1.2113519	60.502808	0.10902499	-3.593307	2.049504	5.6726074	2.009726	29.979065	59.291458	4.9059291	-196.97157	-1437.7471	-92.584808	-8.9264202	8.9264202	-0.92234999	0.80941772	6147.2305	4.1766491	6.3013997	-181.10071	-1417.7883	-94.688431	-8.8438597	8.8438597	-0.9558	610.39209	384.88568	225.50644	473.21472	137.17738	944.12457	553.39282	159.37924	390.73178	0.6305548	0.3694452	0.77526349	0.22473648	1.5467509	0.90661854	370.75522	1.0389239	0.084316023	3.9290352	2.1168957	1.1408826	339.1875
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NNC(=O)c1ccc(OC)cc1)C	217.5	16	0.5	1	8	3.7110422	9.7059841	3025	56	18	53	82.489822	1.5564119	21	9	0.16071428	18	56	4	10	0.17857143	34	0	17.571939	14.505553	9.9216623	7.309401	0	427.45999	32	0	25	0	0	0	3	4	0	0	35	22.664562	16.965891	15.507239	10.343337	0	0.3597711	6.129283	168	1.3926899	2.5729699	-2.5729699	0.10564777	0.13927665	42.210896	107.47041	0	8.6190128	10.324173	25.899061	0	104.53201	73.529427	0	9.4210396	3.8753545	27.133842	10.271297	0.81690007	0.54044473	0.097523764	0.18309993	0.45955527	0.085576162	345.78278	228.76295	41.280491	77.503731	194.52354	36.223236	2.5739999	-2.5739999	2.5739999	-2.5739999	0.10567211	0.13908313	0.81690007	0.54044473	0.097523764	0.18309993	0.45955527	0.085576162	345.78278	228.76295	41.280491	77.503731	194.52354	36.223236	0.10567211	0.13908313	25.103674	11.620158	5.6444635	17.273874	7.8913116	3.7976863	4.2597976	64.510651	29.429346	12.132591	4	0	0	2	18	36.554882	0	0	9.4210396	277.20294	65.41851	13.566921	4.4485002	32.012432	13.274315	23.862217	25.385227	30.233366	55.232449	0	234.60483	0	44.082939	12.3148	47.724434	27.662895	46.39777	14.800153	10.756924	229.36139	13.274315	68.709885	91.230003	0.74419135	423.2865	574.39526	4.6350002	1.8376629	-233.68513	-1845.6708	4.0142899	-8.7296	8.7296	-0.75730997	148.60782	19.421185	0.48215139	79.277527	0.51606148	-7.0736246	3.0157549	6.8647566	11.627423	39.512535	78.795372	2.1560633	-234.18983	-1829.5574	-23.30913	-8.8365602	8.8365602	-0.79778999	0.4710066	11467.794	5.1795521	2.0918515	-214.4035	-1806.0219	-22.07012	-8.7142496	8.7142496	-0.82608998	708.96631	431.08383	277.88248	622.63538	86.330948	1109.6097	715.26947	153.20137	394.34033	0.60804558	0.39195439	0.8782298	0.12177017	1.5651094	1.0088906	439.38736	1.0543585	0.025727846	5.2159104	2.1620038	0.83662689	405.42188
0	NN=C(c1ccccc1)C(=NN)c1cccc2ccccc21	217.5	10	0.5	1	5	3.0485113	8.6613503	987	36	16	38	52.362595	1.3779631	16	5	0.125	17	40	2	7	0.175	21	0	11.977331	9.9282036	6.945662	5.9820509	0	288.354	22	0	18	0	0	0	4	0	0	0	24	15.363597	11.949383	10.846867	8.6161566	0	0.46637034	5.5849624	112	1.7310894	1.5643455	-1.5643455	0.092621081	0.14444183	4.4170794	51.184631	47.875153	0	0	0	0	4.4170794	147.05885	0	0	39.621246	0	0	0.86549646	0.64872372	0.13450351	0.13450351	0.35127625	0	254.95279	191.09717	39.621246	39.621246	103.47687	0	1.564	-1.564	1.564	-1.564	0.092710994	0.14450128	0.86549646	0.64872372	0.13450351	0.13450351	0.35127625	0	254.95279	191.09717	39.621246	39.621246	103.47687	0	0.092710994	0.14450128	16.84375	8.203125	3.7530863	11.257335	5.3668728	2.4176359	2.7462127	46.748688	16.171312	8.8405266	2	0	0	2	16	18.842079	0	0	42.961906	198.53609	13.399102	0	2.8656001	65.549332	5.513495	0	0	6.37115	33.326015	0	216.86414	0	0	9.1838799	0	33.326015	0	6.37115	70.695259	211.71822	5.513495	0	76.760002	0.70100826	294.57404	411.3418	3.75	2.4513116	-145.24753	-1052.58	145.24908	-8.4040203	8.4040203	-0.33752999	108.25441	10.375054	4.2135735	61.345528	0.02310775	-1.6627042	1.9857846	21.566542	15.687761	12.958391	57.131954	0.8815974	-145.39243	-1041.9125	140.09178	-8.5018196	8.5018196	-0.50885999	0.031605177	3118.166	3.2884152	1.476355	-131.14905	-1025.9554	150.50841	-8.6608601	8.6608601	-0.62658	513.56964	285.87656	227.69312	476.31824	37.251431	447.11093	356.11203	58.183434	90.998886	0.55664611	0.44335389	0.92746568	0.07253433	0.8705945	0.69340551	315.26517	1.0022079	0.32408306	2.7787783	1.9031434	1.5819111	287.71875
0	Cl.S=C(N)NCc1ccc([N+](=O)[O-])cc1	217.5	9	1	0	0	2.9890025	7.2583089	347	16	6	25	52.122238	2.0848894	10	5	0.20833333	6	24	2	5	0.20833333	16	0	9.3070583	4.5165076	4.2682767	2.1749206	0	247.70599	15	0	8	1	0	0	3	2	0	1	14	10.552042	5.2675848	6.5922241	3.0412414	0	0.54200274	4.8073549	64	0.0000000913	1.3898956	-1.3898956	0.1950812	0.21799885	46.232906	21.089579	65.214912	0	0	6.6995511	0	15.375164	24.509808	36.07946	0	0	34.06794	6.6511192	0.81471348	0.45593658	0.15910827	0.18528652	0.54406339	0.026178258	208.50183	116.68349	40.719059	47.41861	139.23695	6.6995511	1.391	-1.3890001	1.391	-1.3890001	0.19482386	0.21814255	0.81471348	0.45593658	0.15910827	0.18528652	0.54406339	0.026178258	208.50183	116.68349	40.719059	47.41861	139.23695	6.6995511	0.19482386	0.21814255	15	7.3024693	5.5844874	13.647027	6.5959482	5.0144906	6.0010056	30.73193	13.74807	6.2677684	1	0	0	2	8	31.384512	0	0	23.425066	130.93874	53.797222	0	1.7684	50.90794	7.3701377	0	50.935009	3.185575	0	0	70.572739	0	118.88985	6.3892498	7.0856161	0	68.945755	3.185575	35.653934	89.012314	0.28452146	97.69352	115.96	0.89800185	255.92044	275.84131	2.207	3.2132292	-129.606	-615.315	21.428261	-8.6951799	8.6951799	-1.46481	34.536098	4.8003979	-2.5160296	22.993408	0.00452135	-6.3253341	0.72590536	4.4933934	2.8185048	1.5184734	25.509438	2.0201719	-130.50339	-614.24597	46.691479	-9.2363901	9.2363901	-1.59943	1.1110902	7742.2163	5.5906768	3.0025144	-116.02567	-594.07642	23.131689	-8.9855003	8.9855003	-1.58646	541.17334	300.88058	240.29274	442.88007	98.293251	418.5249	333.7666	60.587856	84.758293	0.55597824	0.44402176	0.8183701	0.18162988	0.77336574	0.61674625	264.3674	1.2654202	0.051549058	4.0042062	2.1187382	0.90913171	195.75
0	OCC[nH0]1[nH0]cc2c1[nH0]c[nH0]c2N	218	7	0.42857143	0.75	4	2.5414703	7.0969529	235	18	9	22	38.317047	1.7416838	9	4	0.17391305	10	23	0	4	0.17391305	13	0	6.8823323	4.0689139	3.8552229	1.2886752	0	179.183	13	0	7	0	0	0	5	1	0	0	14	9.2591486	4.5604777	6.3256984	1.5749149	0	0.64772749	4.8073549	66	1.994895	1.540224	-1.540224	0.13600172	0.25528345	0	68.425003	53.930901	11.190562	10.324173	0	0	0	0	0	9.4210396	11.365152	6.6511192	7.7675405	0.79836446	0.19659224	0.14398292	0.20163554	0.80340779	0.057652626	142.96751	35.204853	25.783812	36.107983	143.87064	10.324173	1.541	-1.54	1.541	-1.54	0.13562621	0.25519481	0.79836446	0.19659224	0.14398292	0.20163554	0.80340779	0.057652626	142.96751	35.204853	25.783812	36.107983	143.87064	10.324173	0.13562621	0.25519481	9.5510206	4.0221605	1.7751479	6.7786565	2.7638226	1.1864676	1.4411541	24.623137	13.798863	4.6183987	4	0	0	2	5	20.786192	0	0	17.742489	89.656548	22.381124	13.566921	-0.3328	58.282413	52.010635	0	20.926258	0	0	0	38.288162	0	20.767498	4.70262	0	77.395866	0	0	6.6161942	85.336655	20.926258	0	89.849998	0.81503654	179.07549	219.84657	-1.6154701	3.4497695	-102.91395	-524.77649	56.46249	-9.0052795	9.0052795	-0.28812	21.140337	6.704814	-1.4171993	14.271903	0.00568462	-3.8041897	0.020324741	0.86989379	0.55284536	-0.73228341	15.689102	2.9958701	-103.20311	-525.12396	16.690639	-9.4200401	9.4200401	-0.54075998	0.43362692	1272.3613	2.6647522	2.915256	-89.841026	-504.79486	27.24758	-9.02952	9.02952	-0.67690998	361.74661	285.91144	75.835182	275.49097	86.255653	440.58951	116.78618	210.07625	323.80331	0.79036379	0.2096362	0.76155782	0.2384422	1.2179506	0.32283974	194.33589	1.0890515	0.054349624	2.6559808	1.3617817	0.61918896	164.53125
0	FC(F)(F)c1[nH0][nH0](c2OC(N)=C(C#N)C(c21)c1ccc(O)cc1)c1ccccc1	218	12	0.5	1	6	3.2082207	9.4814425	1952	52	17	42	77.178169	1.8375754	13	6	0.13333334	17	45	1	6	0.13333334	26	1	14.681849	10.773502	8.4299803	5.8480763	0	398.34399	29	0	20	0	3	0	4	2	0	0	32	20.758783	12.76722	13.80788	8.1464128	0	0.38828552	6	160	1.668713	2.4340723	-2.4340723	0.17925546	0.14783141	6.4739256	76.054588	30.187557	19.649082	10.324173	0	9.0455017	51.228157	61.274521	0	62.889435	0	9.1548758	7.7675405	0.89451486	0.55897367	0.049186014	0.10548513	0.44102633	0.056299116	307.75726	192.31453	16.922417	36.292091	151.73483	19.369675	2.4330001	-2.434	2.4330001	-2.434	0.17920263	0.14790468	0.89451486	0.55897367	0.049186014	0.10548513	0.44102633	0.056299116	307.75726	192.31453	16.922417	36.292091	151.73483	19.369675	0.17920263	0.14790468	22.203125	8.859375	4.3452711	15.484156	6.0921922	2.9571519	3.2528431	51.543308	21.71669	9.9161415	3	0	0	2	18	27.163528	0	0	17.742489	216.18152	50.260441	13.566921	4.1263838	69.282303	18.439579	0	47.661102	9.1278973	8.0001755	12.170312	161.54541	0	54.93837	9.6087198	0	130.76439	7.7595162	48.198643	35.653934	158.78867	0	0	97.089996	0.84662706	344.04935	470.50702	3.35776	7.6002002	-245.41808	-1757.6403	-34.960571	-9.0173197	9.0173197	-0.82068002	68.081696	14.541959	-2.3997688	48.060104	0.018653961	-6.9404902	0.88765413	6.1532702	0.53237748	-1.5799474	50.459873	7.2460861	-244.96399	-1744.8599	-77.685257	-8.8961601	8.8961601	-1.02026	0.51217788	5832.3926	3.8264341	7.7419071	-222.2047	-1712.252	-72.186752	-9.1554003	9.1554003	-1.10281	593.11804	293.50476	299.61328	527.78351	65.334526	714.09711	729.25873	6.1085129	15.161625	0.49485052	0.50514948	0.88984567	0.11015435	1.2039713	1.2295339	367.84207	1.1952187	0.14720045	3.4560828	1.9965168	1.3259853	333.28125
0	[P+]1([O-])(Oc2ccccc2C2C1(C(=O)OCC)C1c3ccccc3O[P+]([O-])(OCC)C21C(=O)OCC)OCC	218	10	0.40000001	0.66666669	6	3.0548503	10.313764	3432	86	12	68	109.31004	1.6075007	30	14	0.19444445	12	72	2	14	0.19444445	58	0	23.367695	16.601931	15.7226	8.7151785	1	564.46399	38	0	26	0	0	0	0	10	2	0	42	27.346724	18.104084	18.228712	10.526804	0	0.32014427	6.3923173	216	1.812624	3.4729757	-3.4729757	0.092517108	0.093928598	106.67953	98.004257	0	0	0	0	56.750996	66.422241	111.02478	0	0	31.458273	36.465786	14.339456	0.73325193	0.4983457	0.1578514	0.26674807	0.50165427	0.10889668	382.1308	259.71054	82.263512	139.01451	261.43478	56.750996	3.4679999	-3.4719999	3.4679999	-3.4719999	0.092560552	0.093894012	0.73325193	0.4983457	0.1578514	0.26674807	0.50165427	0.10889668	382.1308	259.71054	82.263512	139.01451	261.43478	56.750996	0.092560552	0.093894012	29.490931	11.008265	3.8888888	27.022886	10.062393	3.5486817	7.1556559	81.043793	63.084209	14.358738	6	0	0	0	22	67.924057	0	0	0	341.1698	88.007492	0	3.2750001	58.710793	15.490929	83.567467	83.705032	6.37115	0	8.8215923	141.14548	0	173.38986	13.5442	128.435	13.843261	0	25.679598	0	141.14548	99.195961	162.903	123.66	0.8270734	521.14532	682.48358	2.3740001	4.1570764	-312.37421	-3159.5708	-408.98566	-9.5841703	9.5841703	-0.32635	62.953094	39.400757	-17.883747	20.814434	0.009470901	0.6125766	-12.549461	13.02821	1.1258305	2.2496848	38.698181	4.3469152	-315.77805	-3100.8896	-331.91812	-9.2404499	9.2404499	-1.69037	0.85875565	7921.6572	3.7461908	2.8309948	-291.55731	-3064.8306	-395.26474	-9.0731401	9.0731401	-0.31020001	752.3454	497.29001	255.0554	676.78156	75.563866	1724.6017	885.55237	242.23459	839.04938	0.6609863	0.3390137	0.89956224	0.10043773	2.2923005	1.1770556	548.23297	1.1367788	0.49044803	2.8791864	2.7862406	2.0163517	496.54688
0	O=C(Nc1cc(N)c(cc1C=Cc1ccccc1)C=Cc1ccccc1)C	218	14	0.5	1	7	3.5730631	9.2237644	2022	37	18	49	64.97419	1.3260038	22	8	0.15686275	18	51	3	10	0.19607843	30	0	15.223203	13.737604	8.7902346	7.7974348	0	354.453	27	0	24	0	0	0	2	1	0	0	29	19.062267	16.35516	13.114194	11.142997	0	0.40063059	5.8579812	134	1.5117199	1.8211385	-1.8211385	0.12198362	0.17889947	38.243385	74.945724	17.238026	8.6190128	12.949531	0	0	33.343967	171.56865	0	0	0	13.566921	6.7880106	0.91172087	0.59710974	0.053954188	0.088279106	0.40289026	0.034324922	343.95877	225.26755	20.354931	33.304462	151.99568	12.949531	1.818	-1.824	1.818	-1.824	0.12211221	0.17872807	0.91172087	0.59710974	0.053954188	0.088279106	0.40289026	0.034324922	343.95877	225.26755	20.354931	33.304462	151.99568	12.949531	0.12211221	0.17872807	21.702734	11.253463	7.0775046	14.787762	7.5445642	4.6878734	4.1321197	59.911446	25.008554	11.10885	1	0	0	2	21	13.566921	0	0	23.425066	291.17853	26.348633	0	5.5679998	32.897186	23.269535	23.862217	0	12.7423	0	0	211.71822	70.572739	38.839512	11.58981	23.862217	0	0	12.7423	23.524246	244.6154	75.83152	33.326015	55.119999	0.67421538	377.26324	525.72662	5.803	4.0499663	-178.15276	-1332.0804	65.549812	-8.3934803	8.3934803	-0.14841001	106.31409	17.961292	-3.8318114	56.141621	0.07985542	-0.40156531	0.67026967	5.4104257	0.54814786	26.050631	59.973434	3.0798736	-178.39166	-1319.1128	70.818863	-8.6636496	8.6636496	-0.14552	0.48588768	8253.3848	4.8254375	3.7141962	-164.74231	-1307.9353	59.527649	-8.4798603	8.4798603	-0.32056001	680.81775	407.87616	272.94159	619.45233	61.365452	741.51886	497.84546	134.93459	243.67343	0.59909743	0.40090257	0.90986508	0.090134919	1.0891591	0.73124629	410.27646	0.95151174	0.033022873	4.2453218	2.79333	0.77146816	372.51562
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=NNc1ccc(C)cc1	218	14	0.5	1	7	3.4946849	9.3273373	2018	49	12	45	74.84343	1.6631874	17	6	0.125	12	48	5	7	0.14583333	31	0	15.224154	11.618802	8.5694265	5.6487174	0	375.388	28	0	20	0	0	0	5	3	0	0	31	19.836134	13.430357	13.469234	7.8601732	0	0.39893496	5.9541965	152	1.4370837	2.4752076	-2.4752076	0.11860722	0.14477302	57.739098	51.489697	6.6995511	23.937576	10.324173	25.899061	0	55.51239	63.483059	0	22.717434	3.8753545	27.133842	7.7675405	0.7896679	0.50617039	0.10874662	0.21033213	0.49382961	0.10158551	281.5788	180.48962	38.776737	74.999969	176.08916	36.223236	2.4760001	-2.473	2.4760001	-2.473	0.1187399	0.14476344	0.7896679	0.50617039	0.10874662	0.21033213	0.49382961	0.10158551	281.5788	180.48962	38.776737	74.999969	176.08916	36.223236	0.1187399	0.14476344	21.240376	9.0133333	4.2579994	14.635992	6.1176543	2.8590722	3.1977837	54.441483	23.80052	10.223399	5	0	0	3	13	45.975922	0	0	18.842079	196.40149	61.155785	13.566921	2.1944201	21.012543	33.919292	47.724434	25.385227	6.37115	69.408775	0	146.3889	0	38.839512	10.72152	47.724434	33.326015	46.39777	9.5567245	28.645151	141.14548	16.031063	66.223206	106.39	0.77524251	356.57877	484.22009	2.71	5.7016745	-207.56458	-1556.4412	62.084431	-8.37784	8.37784	-0.92692	105.71861	29.059177	1.3586978	57.09359	0.063180499	-7.7880383	0.6584304	4.9434338	0.93725014	13.900794	55.734894	5.1216393	-208.00769	-1547.2656	21.59849	-8.64046	8.64046	-0.99686003	0.73089319	6359.6772	4.1160188	5.600637	-187.36404	-1517.2336	24.831301	-8.4854898	8.4854898	-1.01072	624.44171	373.97147	250.47028	511.32669	113.11505	925.95337	619.41296	123.50119	306.54037	0.59888929	0.40111071	0.81885409	0.18114588	1.4828498	0.99194682	378.08511	1.119256	0.10920211	3.8537872	2.3467937	1.2735126	335.39062
0	O=Cc1cc2cc3CCCCc3[nH0]c2cc1N	218	9	0.44444445	0.80000001	5	2.8598397	7.8779655	490	28	10	31	44.974148	1.450779	14	2	0.060606062	11	33	1	2	0.060606062	21	0	9.5706406	8.1378279	5.9494238	4.9778328	1	226.27899	17	0	14	0	0	0	2	1	0	0	19	11.828063	9.1209555	8.2751884	6.1742344	0	0.56150466	5.2479277	92	1.6853658	1.1120604	-1.1120604	0.13642026	0.27124915	51.93927	19.495708	21.503412	18.504883	0	0	0	73.778503	0	0	0	0	19.249496	6.6511192	0.87731946	0.47213903	0.12268057	0.12268057	0.527861	0	185.22179	99.679123	25.900616	25.900616	111.44328	0	1.1109999	-1.112	1.1109999	-1.112	0.13681369	0.27158272	0.87731946	0.47213903	0.12268057	0.12268057	0.527861	0	185.22179	99.679123	25.900616	25.900616	111.44328	0	0.13681369	0.27158272	12.055402	4.9382715	2.2907231	8.7739038	3.5159268	1.6024628	1.814612	36.9771	16.922897	6.7115345	2	0	0	1	11	19.249496	0	0	17.742489	139.34355	20.098654	0	2.50824	32.897186	16.78553	20.14522	0	32.990112	37.736813	0	57.646656	37.736813	2.7567475	6.81849	23.862217	16.78553	0	9.1278973	7.4738488	161.30037	0	20.14522	55.98	0.71627319	211.12239	315.91159	2.483	2.8202684	-117.93737	-723.58063	-1.43808	-8.3494902	8.3494902	-0.84741998	53.760349	8.342907	-0.3653872	39.651421	0.030439079	-1.9974151	0.66339171	3.5581048	0.77512515	1.5140846	40.016808	2.6309254	-118.15302	-718.88196	-5.17027	-8.8781404	8.8781404	-0.89221001	0.74832046	2496.9712	3.3218853	3.2944536	-108.09898	-708.46674	-5.8661199	-8.43783	8.43783	-0.97165	436.09836	311.92062	124.17773	390.75937	45.338978	346.54379	138.08563	187.74289	208.45818	0.71525294	0.28474706	0.89603496	0.10396503	0.79464602	0.31663874	242.61784	0.98055762	0.021448707	3.3507962	1.552461	0.49073675	230.76562
0	[I-].O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.Nc1cc2[N+](CC)(CC)C(Cc2cc1C=Cc1ccccc1)c1ccccc1	218	14	1	0	0	3.4085612	9.7071247	2453	74	24	77	131.28143	1.7049538	32	12	0.15189873	24	79	4	13	0.16455697	51	0	26.734646	18.936275	13.898951	10.506143	0	725.53998	45	0	32	0	0	1	5	7	0	0	47	32.017933	21.785881	21.016111	14.112853	0	0.27098909	6.5545888	228	0.000000013	4.2818522	-4.2818522	0.07326021	0.23354378	66.195938	148.28629	31.348923	0	18.782692	6.6995511	13.399102	54.167339	147.05885	0	0	0	101.79314	72.506714	0.67711484	0.56877327	0.26399529	0.32288513	0.4312267	0.058889847	447.05731	375.52603	174.29985	213.1812	284.71249	38.881344	4.2800002	-4.2800002	4.2800002	-4.2800002	0.073364489	0.23364486	0.67711484	0.56877327	0.26399529	0.32288513	0.4312267	0.058889847	447.05731	375.52603	174.29985	213.1812	284.71249	38.881344	0.073364489	0.23364486	39.43866	18.123413	9.3727808	31.176037	14.245735	7.3378577	9.8694563	94.121376	40.730625	17.948696	1	1	1	2	29	0	58.088055	0	17.742489	395.77814	143.74942	13.566921	4.2999701	128.15349	21.256849	0	189.68417	12.7423	18.868406	0	247.00458	39.268337	85.679199	17.01684	91.12793	25.385227	152.80502	21.967697	13.783738	298.77017	72.165527	66.652031	183.71001	0.88130569	660.23853	823.25574	9.0629997	154.74051	-353.13226	-3054.9624	278.18515	-2.7551799	2.7551799	-2.75262	167.98967	31.928474	-3.4695103	96.534073	0.089309238	-119.14188	3.520745	15.028632	10.962387	20.888437	100.00359	0							33.030853	100535.67	11.771435	102.04049	-321.97403	-3003.0496	5.6754298	-3.3800001	3.3800001	-2.9785099	1089.7704	505.92722	583.8432	666.93915	422.83121	2165.3684	2498.8489	77.915962	333.48032	0.46425119	0.53574878	0.61199969	0.38800028	1.9869951	2.2930048	673.1665	1.2940545	0.040702604	7.2132339	2.0129323	1.4552617	560.67188
0	O=C(Nc1[nH0][nH0](c2[nH0]cccc21)C(=O)C)C	218	7	0.42857143	0.75	4	2.7008424	7.7228885	415	23	9	26	45.772869	1.7604951	10	5	0.18518518	10	27	2	5	0.18518518	15	0	8.8901882	6.2320509	4.7162161	2.4553418	0	218.216	16	0	10	0	0	0	4	2	0	0	17	11.706742	7.0080719	7.5922241	3.2296154	0	0.56510133	5.0874629	82	2.0686088	1.5011562	-1.5011562	0.16401318	0.20604528	79.833588	15.004698	0	31.000139	25.899061	0	0	24.509808	0	9.4210396	0	5.6825762	27.133842	0.13689101	0.73080266	0.30593565	0.15073214	0.26919737	0.69406432	0.11846522	159.76927	66.884155	32.953308	58.852371	151.73749	25.899061	1.501	-1.501	1.501	-1.501	0.16389073	0.20586276	0.73080266	0.30593565	0.15073214	0.26919737	0.69406432	0.11846522	159.76927	66.884155	32.953308	58.852371	151.73749	25.899061	0.16389073	0.20586276	12.456747	5.1041665	2.6514049	8.3914022	3.337863	1.6954265	1.7505845	30.271931	16.808069	5.789535	4	0	0	1	6	42.237457	0	0	5.6825762	112.94193	48.280186	0	1.0498	0	63.753426	23.862217	0	23.862217	0	0	56.789001	0	68.97995	5.81322	47.724434	35.225109	0	0	24.626945	52.500725	10.517568	66.652031	76.879997	0.79864818	218.62164	273.23172	0.46853	7.5918436	-125.05941	-695.8764	33.883759	-9.0176697	9.0176697	-0.66962999	31.716959	6.2524223	-2.652492	20.65723	0.000150085	-6.0684767	0.77217567	1.8121608	0.47922128	2.2228193	23.309723	7.0391359	-125.4063	-696.26605	-9.4970398	-9.07864	9.07864	-0.72816002	1.4215155	1864.8611	2.9233441	7.1527557	-111.61707	-674.0647	-7.4299302	-8.7930403	8.7930403	-0.84924001	418.97668	308.21191	110.76479	322.19113	96.785568	462.62607	166.25793	197.44713	296.36813	0.73563021	0.26436979	0.76899534	0.23100466	1.1041809	0.39681906	230.48813	1.0731385	0.01481849	2.8960609	1.9031967	0.35254106	203.34375
0	O=[N+]([O-])c1cccc2c(NC(=O)C)cccc12	218	8	0.5	1	4	2.8048835	7.8981118	492	26	10	27	45.388245	1.6810461	10	4	0.14285715	11	28	2	4	0.14285715	15	0	9.1360598	6.9641018	5.0309134	3.7380338	0	230.22299	17	0	12	0	0	0	2	3	0	0	18	12.413849	8.1293917	8.0922241	5.2103434	0	0.54234898	5.1699252	86	2.0614688	1.3661089	-1.3661089	0.20408668	0.23850708	52.706829	31.82889	0	8.6190128	12.949531	6.6995511	0	24.509808	36.764713	0	0	0	47.497971	0.13689101	0.69652712	0.4912174	0.21484901	0.30347288	0.50878263	0.088623874	154.42926	108.90938	47.634861	67.283943	112.80382	19.649082	1.367	-1.3660001	1.367	-1.3660001	0.20409656	0.238653	0.69652712	0.4912174	0.21484901	0.30347288	0.50878263	0.088623874	154.42926	108.90938	47.634861	67.283943	112.80382	19.649082	0.20409656	0.238653	13.432098	5.7600002	3.0625	9.1886263	3.8369987	1.9970088	2.0739264	32.393929	13.80607	6.2386084	1	0	0	1	10	13.566921	0	0	5.6825762	132.70453	60.279682	0	2.7063999	0	30.35515	23.862217	50.935009	0	0	0	111.00504	0	38.839512	6.4906101	30.947832	0	50.935009	0	28.670174	105.85911	5.2587838	33.326015	74.919998	0.79083586	221.7132	291.11349	2.3499999	6.9278302	-132.05925	-745.08929	13.09825	-8.8413496	8.8413496	-1.3021899	57.486748	7.0203581	-3.4383211	35.959557	0.013504487	-7.6150036	0.95495582	5.9060292	0.29009795	7.6323428	39.397877	6.5254331	-132.34296	-742.745	22.292419	-9.1019297	9.1019297	-1.25981	1.3577605	2350.4656	3.1952336	6.9136806	-120.46696	-727.14893	-5.27352	-8.9062004	8.9062004	-1.3776	423.14111	236.61252	186.52859	300.2258	122.91533	323.44931	254.79807	50.08392	68.651245	0.55918109	0.44081891	0.70951694	0.29048306	0.76440054	0.60215861	235.29988	1.070027	0.015491553	2.9316156	1.7517715	0.36488372	215.15625
0	O=C(Nc1ccc(N=Nc2ccc(N(Nc3ccc(NC(=O)C)cc3)C(=O)C)cc2)cc1)C	218	21	0.47619048	0.90909094	11	4.1294241	9.7440472	4062	46	18	57	92.131866	1.6163486	24	13	0.22033899	18	59	4	14	0.23728813	37	0	18.494589	14.428204	10.144508	6.9641018	1	444.495	33	0	24	0	0	0	6	3	0	0	35	23.794317	16.681435	15.795734	9.6310301	0	0.3442024	6.129283	164	1.3390889	2.6314049	-2.6314049	0.090910032	0.12402659	114.73016	71.283287	0	25.857038	38.848595	0	0	147.05885	0	18.842079	3.8753545	0	40.700764	0.27378201	0.82702416	0.45669463	0.08879137	0.17297582	0.5433054	0.084184453	381.64676	210.75082	40.974545	79.823135	250.71907	38.848595	2.6300001	-2.632	2.6300001	-2.632	0.090874523	0.12386018	0.82702416	0.45669463	0.08879137	0.17297582	0.5433054	0.084184453	381.64676	210.75082	40.974545	79.823135	250.71907	38.848595	0.090874523	0.12386018	27.585306	13.921231	9.5206614	19.3979	9.6730461	6.5578928	5.6859632	67.249031	33.070969	12.560577	5	0	0	3	15	59.542843	0	0	20.786192	277.92728	79.045898	0	5.3987999	3.0017917	69.686081	71.586647	0	0	33.326015	0	211.71822	0	116.51853	12.88921	71.586647	33.326015	3.0017917	0	70.450218	211.71822	15.776351	99.978043	115.26	0.74221677	461.46991	598.87488	3.533	4.7978954	-242.9343	-1860.5717	65.681938	-8.4559298	8.4559298	-0.34838	111.55717	20.137205	-8.656395	62.108532	0.30208626	-5.3390756	2.0231197	6.0190797	0.55511743	20.967155	70.764923	4.3196969	-243.45061	-1850.7548	43.17942	-8.4564695	8.4564695	-0.55173999	0.86807442	16210.635	6.0390215	4.6709504	-219.64601	-1823.6189	23.943489	-8.4243298	8.4243298	-0.35436001	789.38	509.92432	279.45566	669.13751	120.24249	1341.101	735.52734	230.46864	605.57361	0.64598078	0.35401919	0.84767479	0.15232524	1.6989295	0.93177855	482.32312	1.0442197	0.049334262	5.8558712	2.3883119	1.3006662	425.67188
0	O=C(N)NN=C(C)c1cc[nH0]cc1	218	8	0.5	1	4	2.8245966	7.0633945	274	14	6	23	38.822643	1.6879411	10	5	0.2173913	6	23	2	6	0.26086956	15	0	7.1894269	4.809401	3.7004275	1.9940169	0	178.19499	13	0	8	0	0	0	4	1	0	0	13	9.681798	5.5604777	6.1983771	2.7271802	0	0.6193822	4.7004399	58	2.1917369	1.3522294	-1.3522294	0.2467709	0.25929877	48.496529	23.761095	0	25.857038	0	0	17.440542	43.257484	0	0	9.4210396	17.442276	5.6825762	6.6511192	0.76154447	0.41641644	0.15037632	0.23845555	0.58358353	0.088079229	150.79318	82.454498	29.77597	47.216515	115.55521	17.440542	1.352	-1.353	1.352	-1.353	0.24704142	0.25942349	0.76154447	0.41641644	0.15037632	0.23845555	0.58358353	0.088079229	150.79318	82.454498	29.77597	47.216515	115.55521	17.440542	0.24704142	0.25942349	11.076923	5.671875	4.1522493	7.6699615	3.7929466	2.6950226	2.2378273	25.94993	13.21007	4.8865905	3	0	0	2	6	28.670536	0	0	27.163528	103.83299	24.140093	0	0.47389999	50.785416	24.372232	0	0	3.185575	16.663008	0	69.71508	0	57.188232	4.9167099	23.862217	33.448536	17.888229	3.185575	32.897186	69.71508	7.5867038	33.326015	80.370003	0.761976	198.0097	233.85905	0.013	3.2552266	-100.11259	-509.80151	40.775761	-9.44415	9.44415	-0.27823001	37.110634	7.4521399	-4.5432544	15.221413	0.004983848	-5.5857539	0.68600798	0.91420031	0.5715816	12.831888	19.764668	3.1723919	-100.3542	-508.63431	23.794821	-9.7211905	9.7211905	-0.47284999	0.41384491	1372.9674	2.7757628	3.4081504	-88.601006	-491.93152	28.53215	-9.2445297	9.2445297	-0.57416999	387.03189	268.9234	118.10849	297.56711	89.46479	363.58444	159.8008	150.81491	203.78366	0.69483525	0.30516475	0.76884389	0.23115611	0.93941724	0.4128879	206.52773	1.0775207	0.17412829	2.307658	1.6870883	0.96295524	165.375
0	O=C(OCC)c1c(O)[nH0]c(O)cc1C	218.5	8	0.5	1	4	2.6468761	7.323895	297	20	6	25	41.513332	1.6605333	11	7	0.28	6	25	1	7	0.28	18	0	7.9425945	5.7844572	4.1258078	2.534457	0	197.19	14	0	9	0	0	0	1	4	0	0	14	10.715178	6.3009648	6.5577493	3.1009536	0	0.59167278	4.8073549	66	2.595165	1.5759246	-1.5759246	0.18917805	0.2184259	25.592316	29.95599	0	25.899061	20.648346	14.708499	0	51.958797	0	0	5.6825762	0	13.566921	18.038837	0.6750198	0.43313056	0.15338777	0.32498017	0.56686944	0.1715924	139.08875	89.247131	31.605757	66.962601	116.80421	35.356846	1.575	-1.577	1.575	-1.577	0.18920635	0.2181357	0.6750198	0.43313056	0.15338777	0.32498017	0.56686944	0.1715924	139.08875	89.247131	31.605757	66.962601	116.80421	35.356846	0.18920635	0.2181357	12.071428	5.1855955	2.994329	9.2745466	3.8955343	2.2108488	2.5806651	27.482723	16.219276	4.9874535	4	0	0	2	6	19.249496	0	0	0	101.10094	43.111317	27.133842	0.97792	50.770454	24.530994	10.999887	20.926258	30.233366	0	0	17.643185	0	76.281235	4.8260102	34.862103	67.555984	0	16.000351	0	17.643185	28.671722	66.652031	79.650002	0.80029792	206.05135	246.39574	1.4809999	2.9030745	-121.09092	-633.88654	-141.69392	-9.6564798	9.6564798	-0.65371001	34.211338	6.5682855	-4.1911159	25.796776	0.006177446	-4.1506801	1.080116	1.9086567	1.760522	-1.1486737	29.987892	2.6579933	-121.5532	-627.84338	-156.78539	-9.4651804	9.4651804	-0.65653998	0.76244116	1483.275	2.7426374	2.7232049	-111.59642	-620.53235	-157.87109	-9.5637999	9.5637999	-0.62418997	385.51788	239.62045	145.89745	280.41327	105.10461	377.40222	230.08026	93.723007	147.32195	0.62155467	0.37844533	0.72736776	0.27263224	0.97894859	0.59680825	211.44981	1.0819753	0.048151907	2.7888491	1.4935684	0.61197227	182.25
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1c(O)ccc2ccccc21)C	218.5	13	0.46153846	0.85714287	7	3.4559004	9.742981	2713	60	22	52	74.84745	1.4393741	20	6	0.10714286	23	56	3	7	0.125	30	0	17.357357	15.160254	10.24544	8.4760675	0	420.46799	32	0	27	0	0	0	2	3	0	0	36	22.241911	17.957455	15.558551	12.010003	0	0.36708876	6.1699252	176	1.3579564	2.3179712	-2.3179712	0.11544549	0.15459871	17.213238	103.20502	6.6995511	0	20.648346	12.949531	0	69.97583	134.80394	0	0	5.6825762	13.566921	15.535081	0.82916349	0.59849191	0.086900607	0.17083654	0.40150812	0.083935924	331.89758	239.56435	34.784576	68.382454	160.71568	33.597878	2.316	-2.319	2.316	-2.319	0.11571676	0.15437688	0.82916349	0.59849191	0.086900607	0.17083654	0.40150812	0.083935924	331.89758	239.56435	34.784576	68.382454	160.71568	33.597878	0.11571676	0.15437688	23.728395	10.318048	4.6399999	15.940975	6.8349695	3.043252	3.4048774	65.461861	26.122141	12.364802	4	0	0	2	20	19.249496	0	0	0	275.37003	56.664776	27.133842	6.2853999	28.509541	8.0155315	23.862217	25.385227	3.185575	19.971104	0	275.03711	0	46.839687	12.79606	23.862217	42.170757	28.509541	11.614578	18.659599	264.64777	8.0155315	33.326015	73.129997	0.72649664	400.28003	578.76105	5.434	2.9398532	-221.34615	-1839.1726	34.775719	-8.0961704	8.0961704	-0.80167001	137.7614	9.5070381	2.2247372	84.821838	0.18433316	-5.2839017	1.9745368	8.9519939	0.60637379	32.321667	82.597099	2.2874637	-221.71231	-1825.9474	8.6363802	-8.0415001	8.0415001	-0.78542	0.27723929	8299.4326	4.4428101	2.4477	-204.25801	-1806.9247	29.932949	-8.1732903	8.1732903	-0.79299998	677.29578	381.86639	295.42935	587.99707	89.298698	884.40259	685.10065	86.43705	199.30193	0.56381041	0.43618959	0.86815405	0.13184594	1.3057849	1.0115236	429.96411	1.0201278	0.047112565	4.244215	2.3484902	0.92122507	412.17188
0	BrC(=C1C(=O)N(N=C1C)c1ccccc1)C1C(=O)N(N=C1C)c1ccccc1	218.5	14	0.5	1	7	3.4873536	9.3273201	2005	48	12	45	75.407852	1.6757301	17	5	0.10416666	12	48	5	6	0.125	31	0	16.920164	12.350853	9.5692625	6.4373927	1	437.297	28	1	21	0	0	0	4	2	0	0	31	19.836134	14.26722	13.486071	8.787694	0	0.39893496	5.9541965	152	1.4461328	1.8733101	-1.8733101	0.15030943	0.14400136	27.844524	75.925987	0	0	0	25.899061	0	86.514969	117.15427	0	18.842079	0	27.133842	0	0.86018759	0.65814781	0.071533844	0.13981239	0.34185219	0.068278551	326.28183	249.64516	27.133842	53.032902	129.66957	25.899061	1.874	-1.875	1.874	-1.875	0.15048026	0.14399999	0.86018759	0.65814781	0.071533844	0.13981239	0.34185219	0.068278551	326.28183	249.64516	27.133842	53.032902	129.66957	25.899061	0.15048026	0.14399999	21.240376	9.0133333	4.1259766	16.432104	6.9021859	3.1366961	4.0506229	57.34948	25.750519	11.014701	4	0	0	0	16	45.975922	0	0	0	267.19598	52.697266	0	4.0970001	6.0035834	16.031063	47.724434	0	4.4107962	39.566696	0	176.43184	0	118.11962	11.3517	47.724434	33.326015	10.41438	6.2406793	5.513495	176.43184	16.031063	112.60612	65.339996	0.8500393	379.31473	514.44324	4.243	2.685389	-205.50395	-1524.7194	136.54929	-8.7961502	8.7961502	-1.55817	93.014915	35.702587	-3.4208484	48.666054	0.033983912	-1.497207	0.013490248	6.1204395	0.16968994	2.4783607	52.086903	1.7648345	-205.64522	-1512.431	74.970428	-8.8068705	8.8068705	-1.60604	0.39873689	8167.0605	4.3216009	2.5730312	-188.02411	-1496.0166	86.614868	-8.8040199	8.8040199	-1.65617	642.48108	327.38782	315.09326	589.93823	52.542885	613.52478	590.79987	12.294564	22.72492	0.50956804	0.49043196	0.91821879	0.081781216	0.95493048	0.91955996	396.77136	1.1969467	0.087345347	4.6006126	1.6577103	1.3596765	365.34375
0	OC1CCC2(C)C3CCC4(C)C(CCC4(O)C(O)C)C3CCC2(C)C1	219	11	0.45454547	0.83333331	6	3.1145928	9.0151243	1278	59	0	63	74.285004	1.1791271	38	8	0.12121212	0	66	0	8	0.12121212	66	0	16.592354	15.250712	10.659056	9.9190512	0	350.543	25	0	22	0	0	0	0	3	0	0	28	18.250711	15.250712	11.573751	9.9190512	0	0.43513325	5.8073549	152	1.6681539	1.8689053	-1.8689053	0.11252303	0.20962407	140.75774	18.34063	0	0	30.972517	0	0	97.059494	56.243034	0	0	0	0	23.30262	0.85198069	0.4816381	0.063550979	0.14801933	0.51836193	0.084468342	312.40091	176.60515	23.30262	54.275139	190.07089	30.972517	1.875	-1.869	1.875	-1.869	0.112	0.20973782	0.85198069	0.4816381	0.063550979	0.14801933	0.51836193	0.084468342	312.40091	176.60515	23.30262	54.275139	190.07089	30.972517	0.112	0.20973782	18.367348	5.5104165	2.1797709	18.367348	5.5104165	2.1797709	4.0484695	66.464134	41.541866	9.8471003	3	0	0	3	22	0	0	0	0	283.45291	0	40.700764	3.892	76.155678	0	12.937299	0	13.232388	0	0	0	169.81564	133.30406	9.89814	0	76.155678	13.232388	12.937299	0	169.81564	0	133.30406	60.689999	0.67241383	366.67603	521.32031	4.467	2.3940763	-186.6188	-1664.7847	-175.30434	-8.9949999	8.9949999	1.04246	479.83969	234.23601	-0.18035991	124.46442	0.25277588	-2.1864161	2.2270699	85.130821	0.2147719	34.792473	124.39201	2.2289393	-187.0406	-1664.8622	9.6425304	-5.8679199	5.8679199	-2.70398	0.47826925	5320.5605	3.8959024	3.0214789	-176.74561	-1661.6779	-169.71481	-9.24156	9.24156	0.81509	569.7796	445.66251	124.1171	465.70239	104.07722	835.61719	231.97485	321.54541	603.64233	0.78216648	0.21783352	0.81733775	0.18266225	1.4665622	0.40713084	378.90863	0.94315177	0.13101123	3.5327568	1.6493677	1.2786981	371.67188
0	O=C1CC2C(C3CCC(C(C)CCC(=O)O)C13C)C(O)CC1CC3(OCCO3)CCC12C	219	15	0.46666667	0.875	8	3.562995	9.7081604	2716	66	0	72	93.636269	1.3005037	40	9	0.11842106	0	76	2	9	0.11842106	74	0	19.847046	17.319626	12.816542	10.940889	0	448.59998	32	0	26	0	0	0	0	6	0	0	36	22.88854	17.474327	15.105462	11.088954	0	0.36708876	6.1699252	188	1.3912318	2.5279827	-2.5279827	0.10268921	0.1548605	175.56299	56.134445	8.458519	1.1085443	20.648346	14.708499	0	43.506565	56.243034	0	0	0	27.133842	20.542593	0.80418867	0.34766406	0.11243185	0.19581133	0.65233594	0.08337947	341.0141	147.42604	47.676434	83.033279	276.62134	35.356846	2.5250001	-2.526	2.5250001	-2.526	0.10297029	0.15479018	0.80418867	0.34766406	0.11243185	0.19581133	0.65233594	0.08337947	341.0141	147.42604	47.676434	83.033279	276.62134	35.356846	0.10297029	0.15479018	23.728395	8.2936983	3.6124568	22.390913	7.811101	3.3976226	5.4655528	77.243721	49.47628	11.948965	6	0	0	3	24	18.574432	0	0	0	297.43704	23.167019	40.700764	4.0391002	25.385227	13.433075	76.192856	67.237747	26.464777	0	0	0	169.81564	99.978043	11.76656	69.724205	25.385227	51.850002	6.4686494	0	169.81564	55.285591	99.978043	93.059998	0.72319943	424.04736	620.29913	4.1459999	10.075742	-251.71707	-2309.7703	-289.28104	-9.6798096	9.6798096	-0.38372999	365.13797	178.47977	-9.2218571	92.27002	0.23015384	-6.1272626	3.7995923	58.222942	7.6475172	32.851734	101.34863	7.8103595	-252.6076	-2281.364	-236.78043	-9.98526	9.98526	-0.51498002	1.4510468	8427.1807	4.3342257	9.4819069	-236.82915	-2328.5466	-274.90878	-9.7632999	9.7632999	-0.49857	643.64386	490.50757	153.13631	503.00467	140.63922	1238.5316	386.82233	337.37128	851.70935	0.76207912	0.23792087	0.78149527	0.21850471	1.9242498	0.60098809	444.65179	1.0146451	0.14308426	3.7182229	1.7625517	1.4064728	442.125
0	O=C(OC=1=C2C=CC(NC(=O)C)=CC2=NC=1c1ccccc1)C	219	11	0.45454547	0.83333331	6	3.2393355	8.7671404	1177	34	6	38	59.004349	1.5527461	15	7	0.175	6	40	7	7	0.175	27	0	12.790761	10.618802	7.1624274	5.3987174	1	307.32898	23	0	18	0	0	0	2	3	0	0	25	16.396976	12.275657	11.041714	7.4375238	0	0.45137304	5.643856	120	1.6839081	1.8114864	-1.8114864	0.14607126	0.18010733	71.995766	34.123089	21.857622	8.6190128	12.949531	14.708499	0	36.764713	63.483059	0	0	5.6825762	29.637598	0.13689101	0.78958714	0.45241225	0.11820663	0.21041286	0.54758775	0.092206232	236.84326	135.70483	35.457066	63.115097	164.25351	27.65803	1.723	-1.725	1.723	-1.725	0.15728381	0.18898551	0.78958714	0.47324842	0.11820663	0.21041286	0.52675158	0.092206232	236.84326	141.95482	35.457066	63.115097	158.00354	27.65803	0.15728381	0.18898551	17.811199	7.9200001	4.3456788	12.303086	5.3702812	2.9053473	2.8726535	46.287895	22.210106	8.6908445	3	0	0	1	12	32.816418	0	0	5.6825762	189.70193	58.71896	0	2.5021	18.01075	15.760995	58.724319	0	3.185575	29.502806	0	141.14548	0	66.652031	8.63237	58.724319	16.78553	18.01075	15.902852	0	141.14548	15.760995	66.652031	67.760002	0.74534714	299.95834	412.33002	2.96	1.3031688	-168.39215	-1124.7092	8.0661497	-8.7769299	7.9221702	-5.0418901	177.87856	70.679558	-4.6753521	32.47414	2.3547199	-5.1221166	-3.3942864	38.88166	60.867756	36.882755	37.149494	0.4850907	-168.77382	-1117.8922	-19.181511	-8.8071899	8.1023197	-5.1193099	0.2172031	4846.6743	3.9711852	1.3106185	-154.68217	-1101.9542	-15.92293	-8.8729496	8.2203703	-5.28441	563.04309	360.78781	202.25526	478.55933	84.483742	653.38672	366.08203	158.53255	287.30469	0.64078188	0.35921809	0.84995157	0.15004845	1.1604561	0.65018475	329.73553	1.0347778	0.021005981	3.9998882	2.1123316	0.57972139	297
0	Fc1cccc(NN=C2C(=O)NN=C2C)c1	219	8	0.5	1	4	2.9351206	7.677103	471	20	6	25	46.347797	1.853912	9	3	0.11538462	6	26	3	4	0.15384616	17	0	8.4900408	5.809401	4.6089005	2.8213673	0	220.207	16	0	10	0	1	0	4	1	0	0	17	11.543606	6.7151785	7.6647038	3.8770101	0	0.56510133	5.0874629	80	1.7488906	1.4054368	-1.4054368	0.20862351	0.18784291	19.495708	23.761095	9.0208454	23.937576	0	12.949531	0	55.51239	12.254904	0	22.717434	15.78399	13.566921	0	0.79760593	0.57337517	0.14043471	0.20239408	0.42662483	0.06195936	166.69995	119.83564	29.35091	42.300442	89.164757	12.949531	1.403	-1.405	1.403	-1.405	0.20883821	0.18790035	0.79760593	0.57337517	0.14043471	0.20239408	0.42662483	0.06195936	166.69995	119.83564	29.35091	42.300442	89.164757	12.949531	0.20883821	0.18790035	12.456747	5.5576558	3.25	8.6780396	3.7686923	2.1593945	2.0440538	29.360138	13.319863	5.6457753	3	0	0	2	7	32.409	0	0	18.842079	113.57191	33.048183	0	1.3706	17.888229	28.660507	23.862217	0	0	33.326015	0	79.693756	0	51.042877	5.9356399	23.862217	48.286129	17.888229	0	29.765995	70.572739	10.772279	33.326015	65.849998	0.82516068	209.0004	266.8656	1.534	2.5386698	-131.57866	-678.6842	43.895248	-8.9205999	8.9205999	-0.98352998	59.413242	30.69821	2.5745859	21.426834	0.004608261	-4.838695	-0.87216389	1.9732012	0.58417487	6.1825542	18.852247	1.5870668	-131.56689	-677.8786	9.3938398	-9.1886196	9.1886196	-1.14669	0.28114244	2539.2922	3.3957899	2.2472284	-117.2427	-655.34082	23.66054	-9.0042496	9.0042496	-1.24081	422.03271	219.92982	202.10289	322.86536	99.167366	308.56155	283.95456	17.826942	24.606995	0.52112031	0.47887966	0.76502448	0.23497553	0.73113185	0.67282593	227.01077	1.1035352	0.007163309	3.0954812	1.6101681	0.26199019	199.54688
0	O=C(OC1OC(CO)C(O)C(O)C1O)C1(C)CCCC2(C)C1CCC13CC(CCC32O)C(=C)C1O	219	14	0.5	1	7	3.5564315	9.9823771	3358	84	0	75	103.54352	1.3805803	40	12	0.15189873	0	79	2	13	0.16455697	77	0	20.597897	16.689871	12.969007	10.281022	1	496.59698	35	0	26	0	0	0	0	9	0	0	39	25.551678	17.137465	16.359663	10.632811	0	0.34185782	6.2854023	208	1.4222498	3.8192084	-3.8192084	0.070882082	0.10273495	102.36926	62.510082	19.619715	11.154908	61.945034	14.708499	0	63.117733	68.49794	0	0	0	16.070677	49.108997	0.69765007	0.41951427	0.13894539	0.30234993	0.5804857	0.16340454	327.26965	196.79535	65.179672	141.83321	272.3075	76.653534	3.8239999	-3.8180001	3.8239999	-3.8180001	0.070868202	0.10267156	0.69765007	0.41951427	0.13894539	0.30234993	0.5804857	0.16340454	327.26965	196.79535	65.179672	141.83321	272.3075	76.653534	0.070868202	0.10267156	26.60092	8.7635508	3.4129987	25.320162	8.3291607	3.2403252	6.0255914	79.649719	48.51828	12.330317	8	0	0	6	25	16.070677	0	0	0	300.37851	17.212255	81.401527	0.38429999	152.31136	7.7454643	86.731743	20.926258	8.8215923	3.185575	0	0	150.94725	98.752823	12.25188	45.861992	152.31136	8.8215923	44.055325	0	150.94725	28.671722	98.752823	156.91	0.76717329	469.10284	647.3075	0.551	5.6983819	-293.3443	-2920.8801	-379.26834	-10.24006	10.24006	1.0023201	602.00415	329.32129	0.981354	147.64928	0.49987817	-3.5377517	-2.0971515	78.273109	3.8571165	50.558468	146.22777	4.9970779	-294.40088	-2847.4802	-287.67505	-10.2389	10.2389	0.73620999	0.86708695	9686.292	4.4164848	6.5790854	-274.94525	-2880.4805	-348.82266	-10.45991	10.45991	0.72627997	675.43256	485.26895	190.16357	501.3851	174.04744	1855.6685	726.04456	295.10538	1129.6239	0.71845657	0.2815434	0.74231708	0.25768292	2.7473781	1.0749327	486.58139	1.0730344	0.12139846	4.0087795	1.7998215	1.3967503	462.79688
0	Clc1cc(Cl)c(NC(=O)C(C(F)(F)F)C(F)(F)F)c(Cl)c1	219	9	0.44444445	0.80000001	5	3.0038354	8.5176096	890	33	6	25	54.612461	2.1844985	4	5	0.2	6	25	1	5	0.2	18	0	11.809766	5.2320509	6.0595837	2.520726	0	374.495	21	0	10	3	6	0	1	1	0	0	21	16.585423	5.878315	9.3362408	3.2103434	0	0.45371634	5.3923173	108	2.8530109	1.904151	-1.904151	0.21510988	0.1696558	4.5197463	28.535202	0	8.6190128	12.949531	0	18.091003	24.509808	88.745842	0	71.451813	0	13.566921	0.13689101	0.83496833	0.73180526	0.050544113	0.1650317	0.26819471	0.11448759	226.38142	198.41127	13.703812	44.744347	72.714493	31.040535	1.906	-1.906	1.906	-1.906	0.21511018	0.16946484	0.83496833	0.73180526	0.050544113	0.1650317	0.26819471	0.11448759	226.38142	198.41127	13.703812	44.744347	72.714493	31.040535	0.21511018	0.16946484	19.047619	6.6299357	5	18.864614	6.5629497	4.9475856	5.8955956	32.05117	14.468828	6.4742665	1	0	0	1	17	13.566921	0	0	5.6825762	225.67343	19.649082	0	5.4050002	0	38.788567	23.862217	0	4.4107962	0	0	45.788189	0	209.96336	6.6721702	23.862217	89.760681	19.929829	0	31.269318	35.286369	5.2587838	117.44593	29.1	1.2050401	271.12576	310.77386	4.3875198	3.6844506	-255.68315	-1330.8314	-329.90482	-9.7877703	9.7877703	-0.90548998	45.63456	7.369411	-9.036478	18.915737	0.48413327	-6.2882085	0.55921978	2.1349027	1.1779712	16.171158	27.952215	3.9176142	-251.73181	-1313.0547	-305.48206	-10.26024	10.26024	-1.35346	0.71289414	4746.5732	3.5601399	3.8621135	-229.66533	-1280.1335	-338.06177	-9.3984404	9.3984404	-0.91959	464.36044	84.233223	380.12723	437.27261	27.087851	160.54852	724.52252	295.89401	563.974	0.1813962	0.81860381	0.94166631	0.058333673	0.34574115	1.5602589	273.41318	1.5683601	0.085619129	2.9934242	1.3098465	0.87589824	238.78125
0	O=C(O)c1ccc(NN=C(C#N)C(=O)OCC)cc1	219	12	0.5	1	6	3.3629436	8.1642466	826	25	6	30	53.378532	1.7792845	11	9	0.30000001	6	30	3	10	0.33333334	20	1	10.082893	7.0165076	5.3239489	3.2784741	0	261.237	19	0	12	0	0	0	3	4	0	0	19	14.250712	8.1293917	9.0789175	4.4150147	0	0.48546076	5.2479277	86	2.259635	1.9207493	-1.9207493	0.16874561	0.1705009	21.704248	40.54361	20.299505	8.6190128	17.023724	14.708499	14.708499	67.767296	0	0	31.038883	0	27.133842	10.271297	0.69379026	0.49745125	0.13660564	0.30620971	0.50254875	0.16960409	189.97255	136.21132	37.40514	83.845863	137.6071	46.440723	1.921	-1.919	1.921	-1.919	0.16866216	0.17040125	0.69379026	0.49745125	0.13660564	0.30620971	0.50254875	0.16960409	189.97255	136.21132	37.40514	83.845863	137.6071	46.440723	0.16866216	0.17040125	17.052631	9.03125	5.8775511	11.704294	6.0562038	3.870003	3.7307155	34.962723	17.177277	6.7554469	5	0	0	3	8	40.73045	0	0	9.4210396	137.20895	45.319859	27.133842	1.2393841	0	36.135906	34.862103	93.972588	27.047791	16.663008	0	70.572739	0	36.082764	6.6704998	58.724319	47.722363	25.385227	19.787321	20.644976	70.572739	39.173935	33.326015	111.78	0.80899829	273.81842	322.91415	1.2180001	4.0939527	-155.60892	-856.13635	-65.864822	-9.5119896	9.5119896	-1.22913	57.289356	15.337889	2.8519707	32.479153	0.038937487	-4.0708919	-0.36867967	1.4429617	0.75872707	8.3590956	29.62718	3.8670025	-156.03728	-853.5036	-77.411728	-9.7161798	9.7161798	-1.11224	0.67447066	4362.3955	4.0864406	3.8282795	-140.95905	-835.11206	-69.578499	-9.5677099	9.5677099	-1.28968	509.69714	275.74631	233.95084	364.0715	145.62566	529.70868	448.95166	41.795483	80.757027	0.54100031	0.45899969	0.71428984	0.28571019	1.0392616	0.88082039	280.01224	1.1117207	0.04209758	4.0032053	1.5387276	0.82136548	234.98438
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(OC)cc1)c1c[nH0]ccc1	219	13	0.46153846	0.85714287	7	3.3753107	8.5946407	1106	33	17	35	61.206188	1.7487483	13	4	0.10526316	17	38	0	4	0.10526316	21	0	12.618	8.6961527	7.659018	3.6040592	0	311.36899	22	0	15	0	0	0	5	1	0	1	25	14.940947	10.120955	10.847668	5.1161566	0	0.47938794	5.643856	120	1.3401693	1.6354264	-1.6354264	0.12734357	0.21273483	60.698029	59.64315	13.741035	11.190562	13.166624	0	0	51.228157	44.270424	18.842079	0	3.8753545	5.6825762	2.503756	0.91143042	0.44376341	0.042345222	0.088569567	0.55623657	0.046224348	259.61343	126.40234	12.061687	25.228312	158.43941	13.166624	1.636	-1.636	1.636	-1.636	0.12713936	0.21271394	0.91143042	0.44376341	0.042345222	0.088569567	0.55623657	0.046224348	259.61343	126.40234	12.061687	25.228312	158.43941	13.166624	0.12713936	0.21271394	15.5232	6.8571429	3.1653478	11.786739	5.133038	2.3450971	2.7500811	44.270309	22.367691	8.5889091	3	0	0	1	13	24.524654	0	0	9.4210396	203.96172	35.319462	0	2.5641999	10.999887	69.776344	0	0	3.185575	36.076946	0	145.80132	2.3471277	37.462971	8.4317703	0	62.888004	0.69307917	10.776131	23.401724	140.28783	0	67.603409	64.860001	0.80000913	284.84174	389.20682	2.3329999	6.0607657	-158.01753	-1042.4531	156.1254	-8.5910797	8.5910797	-0.73970002	63.870609	15.911687	1.9624513	38.006996	0.016602725	-2.6315846	-0.48080307	5.2490931	0.22295989	5.1670308	36.044544	5.3885446	-159.81685	-1042.5283	92.674179	-9.1572905	9.1572905	-0.79925001	0.67006999	4969.7769	3.9951286	6.0887151	-141.55296	-1012.2847	125.89013	-9.0439701	9.0439701	-0.99757999	534.84088	322.87119	211.9697	495.58017	39.260715	528.21729	346.78244	110.90149	181.43483	0.60367709	0.39632291	0.92659366	0.073406346	0.9876157	0.64838427	315.30038	1.1015818	0.045861527	4.1373305	1.5386118	0.88602191	282.65625
0	Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1ccc2ccccc2c1)C#N	219	16	0.5	1	8	3.7243617	9.1830864	2115	40	21	40	64.532745	1.6133186	13	5	0.11627907	22	43	1	6	0.13953489	19	1	15.628482	11.428204	9.4298868	6.1754265	0	388.88199	27	0	21	1	0	0	4	0	0	1	30	18.639618	13.811191	13.224678	8.8989792	0	0.41024774	5.9068904	142	1.2153835	1.5605717	-1.5605717	0.11613248	0.16452484	11.219297	66.559799	20.299505	35.079182	0	0	0	55.645233	129.59724	0	31.038883	0	5.6825762	0	0.98399824	0.62503624	0.01600177	0.01600177	0.37496379	0	349.43915	221.96393	5.6825762	5.6825762	133.15778	0	1.558	-1.561	1.558	-1.561	0.11617459	0.16463806	0.98399824	0.61881709	0.01600177	0.01600177	0.38118288	0	349.43915	219.7554	5.6825762	5.6825762	135.36632	0	0.11617459	0.16463806	20.280001	9.6668653	5.1358023	14.818474	6.9716325	3.6679261	3.8262575	55.108311	19.551691	11.130984	3	0	0	1	19	32.846104	0	0	9.4210396	272.46542	28.774267	0	5.9827838	0	37.430504	0	47.661102	0.92957383	16.663008	0	224.47989	0	73.183083	11.26207	0	64.507896	0	17.531321	35.233833	209.89104	2.7567475	70.426331	61.07	0.79052663	355.1217	491.92776	5.638	1.7972301	-184.70979	-1266.1548	185.7162	-8.4616699	8.4616699	-1.06934	79.603729	13.119252	1.7205772	56.831535	0.000826231	-2.7805097	0.47895929	5.3218489	0.5897392	3.8513045	55.110958	1.6877657	-185.43875	-1264.0624	163.39481	-8.55896	8.55896	-1.22076	0.4020035	9990.7236	5.0686178	1.2376574	-166.32733	-1234.9906	184.53442	-8.6786098	8.6786098	-1.45015	651.59674	304.77103	341.71503	647.03864	4.5580916	474.83325	533.41718	36.944012	58.583916	0.46772951	0.52442718	0.99300474	0.006995265	0.72872257	0.81863081	382.09064	1.0510768	0.000209917	4.7139144	2.2282453	0.068297558	369.98438
0	Brc1ccc(NN=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	219	11	0.45454547	0.83333331	6	3.196394	8.3342714	844	33	6	31	59.7519	1.9274807	11	4	0.125	6	32	4	5	0.15625	22	0	12.339747	7.309401	6.4017882	2.3213673	0	339.14899	20	1	12	0	0	0	4	3	0	0	21	14.861443	8.2925291	9.4135914	3.2996597	0	0.48464775	5.3923173	102	1.8818547	1.8915349	-1.8915349	0.1767192	0.14010161	81.021454	17.061544	0	8.6190128	6.6995511	25.899061	17.440542	49.019615	43.624847	0	13.296394	13.566921	27.133842	0	0.70090616	0.4833551	0.13415647	0.29909381	0.5166449	0.16493736	212.64287	146.64162	40.700764	90.739922	156.74117	50.039154	1.893	-1.89	1.893	-1.89	0.17643951	0.14021164	0.70090616	0.4833551	0.13415647	0.29909381	0.5166449	0.16493736	212.64287	146.64162	40.700764	90.739922	156.74117	50.039154	0.17643951	0.14021164	16.371881	6.8400002	3.6213019	13.505696	5.5815048	2.9315672	3.7691052	38.310722	20.809277	7.5016007	4	0	0	1	8	50.121803	0	0	9.4210396	176.90996	56.738708	0	1.3407	0	42.241127	47.724434	0	0	82.457382	0	73.627838	0	72.573059	7.6859698	71.586647	22.911634	0	0	23.700081	70.572739	18.104271	111.74847	82.080002	0.95587242	303.38278	354.80573	1.382	2.0988274	-165.99998	-979.53186	-8.7860699	-9.2467403	9.2467403	-1.24958	51.101936	12.730579	-3.428859	38.150402	0.042352393	-1.7116557	0.26718968	2.6403584	2.3186972	-2.7289464	41.579262	1.6016461	-166.13434	-977.99487	-31.021561	-9.2350397	9.2350397	-1.23606	0.38232517	6664.4331	4.4328837	2.3755982	-150.62825	-956.47479	-39.348679	-9.19942	9.19942	-1.31585	515.6842	278.86444	236.81978	401.11224	114.57196	527.89038	447.58939	42.044659	80.300995	0.54076588	0.45923412	0.77782536	0.22217466	1.0236698	0.86795247	293.06491	1.3008232	0.012923957	3.6425128	1.8108677	0.41409391	260.71875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[N+]12(CC=CC1)CC=C(C)C2	219.5	6	0.5	1	3	2.5150456	8.1883116	515	35	6	42	76.222488	1.8148211	16	4	0.093023255	6	43	5	4	0.093023255	32	0	13.861771	9.2151785	7.5903082	4.3550072	0	364.314	26	0	15	0	0	0	4	7	0	0	27	19.482763	10.250712	12.149172	5.6935067	0	0.40176207	5.7548876	132	0.00000000959	2.8189034	-2.8189034	0.10073838	0.29077902	21.254677	92.04393	52.769299	0	0	20.098654	0	57.720928	0	0	0	0	101.79314	13.566921	0.62293768	0.48178753	0.32111579	0.37706232	0.51821244	0.055946529	223.78883	173.08099	115.36006	135.45872	186.16656	20.098654	2.8169999	-2.816	2.8169999	-2.816	0.10081647	0.29119319	0.62293768	0.48178753	0.32111579	0.37706232	0.51821244	0.055946529	223.78883	173.08099	115.36006	135.45872	186.16656	20.098654	0.10081647	0.29119319	22.29081	9.4674559	5.75	16.708609	7.0086179	4.2187777	4.5040097	47.082687	24.857311	8.6414061	0	1	1	0	14	13.566921	13.566921	0	0	203.94159	130.35031	0	2.8879001	0	21.256849	42.683342	226.56334	0	3.185575	0	88.215919	0	41.596256	8.9163103	63.940193	0	152.80502	3.185575	8.2702427	88.215919	73.758316	33.326015	160.52	0.86274749	359.24756	422.27188	2.1300001	34.768787	-225.41121	-1504.8033	87.001587	-8.04249	8.04249	-1.84068	94.648842	30.066792	10.901752	50.16703	0.62743646	-89.34259	-0.86868703	7.0873508	17.012465	7.5689197	39.265278	34.744705	-226.07793	-1495.7319	111.71815	-7.9905901	7.9905901	-2.0747299	9.5515718	7790.0811	4.6241622	34.465183	-204.58202	-1471.0648	15.48675	-8.25208	8.25208	-2.1366999	606.92493	302.59616	304.3288	354.99106	251.93387	852.41333	856.98987	1.732644	4.5765295	0.49857262	0.50142741	0.58490109	0.41509891	1.404479	1.4120195	372.88293	1.1685508	0.056551144	4.3327327	1.5549631	1.0303448	311.76562
0	OC1CCC2(C)C(C1)CC(O)C1C3CCC(C(C)CC=C(c4ccccc4)c4ccccc4)C3(C)C(O)CC12	219.5	17	0.47058824	0.8888889	9	3.8335569	10.282915	4923	78	12	87	101.58569	1.1676517	48	11	0.11956522	12	92	1	12	0.13043478	79	0	24.0455	22.703859	15.582983	14.808386	0	528.77698	39	0	36	0	0	0	0	3	0	0	44	27.363232	24.363232	18.730055	16.998003	0	0.31887728	6.4594316	222	1.1683639	2.5180438	-2.5180438	0.083318792	0.1555877	132.22696	74.430191	0	0	30.972517	0	0	76.236122	191.04698	0	0	0	0	23.30262	0.89724809	0.55012733	0.044115756	0.1027519	0.44987267	0.058636151	473.94025	290.58572	23.30262	54.275139	237.62967	30.972517	2.5190001	-2.5190001	2.5190001	-2.5190001	0.083366416	0.15561731	0.89724809	0.55012733	0.044115756	0.1027519	0.44987267	0.058636151	473.94025	290.58572	23.30262	54.275139	237.62967	30.972517	0.083366416	0.15561731	29.088842	11.588773	5.1278634	25.138603	9.9749479	4.401093	6.4296479	97.772064	52.473934	15.763425	3	0	0	3	36	0	0	0	0	433.83917	0	40.700764	6.9231901	76.155678	0	19.405949	3.185575	32.835926	0	0	194.07503	150.94725	99.978043	15.66854	0	76.155678	29.650351	25.777098	0	345.02228	0	99.978043	60.689999	0.66577756	528.21539	794.22473	8.0900002	1.4089947	-270.2981	-2893.6467	-128.52129	-8.9399004	8.9399004	0.26367	320.46857	140.35878	0.20924877	112.03288	0.073839612	-2.5312488	0.43745947	29.403437	0.15297002	38.487949	111.75848	1.0415152	-270.94467	-2849.7312	-47.29623	-8.9676104	8.9676104	0.073890001	0.32888386	16025.796	5.5052052	1.1519102	-255.30646	-2863.4121	-109.07007	-9.125	9.125	0.11329	841.14905	582.98163	258.16745	729.76624	111.38282	1468.5306	650.32385	324.81415	818.20685	0.69307762	0.30692238	0.86758256	0.13241746	1.7458626	0.77313745	585.64764	0.94524682	0.10507528	4.9758692	1.9177377	1.6129439	559.40625
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NCCc1[nH0]cccc1)C	219.5	14	0.5	1	7	3.5509717	9.4286003	2264	49	18	50	73.160156	1.4632031	21	7	0.13207547	18	53	3	8	0.1509434	32	0	16.116869	13.919767	9.5004539	7.3802624	0	383.45099	29	0	24	0	0	0	3	2	0	0	32	20.216969	16.225405	14.164703	10.193506	0	0.38828552	6	152	1.4131924	2.0773425	-2.0773425	0.12881148	0.17250672	75.574127	88.046951	0	0	10.324173	12.949531	0	80.022194	85.784325	0	0	0	24.932074	7.7675405	0.85476601	0.515064	0.084845707	0.145234	0.484936	0.060388293	329.42761	198.50613	32.699612	55.973316	186.89478	23.273705	2.079	-2.079	2.079	-2.079	0.12890813	0.17219818	0.85476601	0.515064	0.084845707	0.145234	0.484936	0.060388293	329.42761	198.50613	32.699612	55.973316	186.89478	23.273705	0.12890813	0.17219818	22.203125	10.543388	5.0868044	15.110798	7.0682039	3.3723397	3.6829722	61.146652	28.535347	11.398117	4	0	0	1	18	24.932074	0	0	0	279.93497	48.206257	13.566921	4.7325702	3.1243138	24.801062	23.862217	43.824806	5.9423227	38.839512	0	234.17599	0	38.839512	11.54958	23.862217	33.57106	28.509541	9.1278973	10.756924	247.80098	26.455109	33.326015	65.790001	0.71272832	385.40091	538.00439	3.4749999	5.4536672	-200.38539	-1561.3254	57.15263	-8.8136902	8.8136902	-0.78018999	115.95791	10.641126	0.28006589	70.423416	0.088592775	-3.2574892	2.1853459	6.2644162	0.44305363	26.355005	70.143349	5.1711564	-200.7386	-1553.9309	57.977539	-8.7922297	8.7922297	-0.78228003	0.67108941	8871.0518	4.8098621	5.1859121	-183.84392	-1530.4226	27.48074	-8.7268105	8.7268105	-0.79566997	678.55896	427.34631	251.21263	606.50488	72.0541	888.453	522.27106	176.1337	366.18195	0.62978512	0.37021488	0.89381307	0.10618694	1.3093232	0.76967674	414.94711	1.0054435	0.051024724	4.6660876	2.1119246	1.0540063	381.375
0	O=C(N)NN=C1C=C(C)CCC1C(C)C	219.5	7	0.42857143	0.75	4	2.7565129	7.5193667	378	19	0	34	49.454479	1.4545435	19	7	0.20588236	0	34	3	8	0.23529412	31	0	9.5790768	7.6462646	5.3058739	4.1158609	0	209.293	15	0	11	0	0	0	3	1	0	0	15	11.422285	8.0080719	7.0029078	4.5317106	0	0.56650949	4.9068904	70	2.4769833	1.3877324	-1.3877324	0.24045764	0.25266498	63.980789	10.964937	0	25.857038	0	0	17.440542	48.405209	39.703896	0	9.4210396	17.442276	0	6.6511192	0.82684588	0.50704604	0.10044488	0.17315415	0.49295396	0.07270927	198.3329	121.62354	24.093395	41.533936	118.24331	17.440542	1.385	-1.388	1.385	-1.388	0.24115524	0.25288185	0.82684588	0.50704604	0.10044488	0.17315415	0.49295396	0.07270927	198.3329	121.62354	24.093395	41.533936	118.24331	17.440542	0.24115524	0.25288185	13.066667	5.915	4.1652894	10.850697	4.8414197	3.3691504	3.5021851	36.131065	21.728933	6.0013366	2	0	0	2	9	22.987961	0	0	27.163528	142.27646	24.140093	0	2.023	50.785416	7.5867038	0	0	8.8215923	19.848583	0	17.643185	37.736813	123.84026	6.1473098	23.862217	16.663008	26.70982	3.185575	32.897186	55.379993	7.5867038	99.978043	67.480003	0.6893791	239.86685	303.59641	1.455	3.5700259	-113.23123	-704.54132	-14.46462	-8.6511402	8.6511402	0.19776	39.96711	22.461018	-5.8716264	19.242765	0.065640338	-2.8333426	0.76388615	3.6643934	11.143129	-6.2305932	25.114391	3.0896654	-113.57517	-698.18292	-2.1735899	-9.0569696	9.0569696	-0.10507	0.50771815	1911.066	3.0217638	4.0742826	-103.05801	-687.49261	-16.48427	-8.7145395	8.7145395	-0.14185999	443.95056	309.13843	134.81213	371.98953	71.961029	428.15671	187.11925	174.32629	241.03748	0.69633526	0.30366474	0.83790755	0.16209243	0.96442431	0.42148668	253.77498	0.94315952	0.10356664	2.4522412	2.1279991	0.78917462	221.90625
0	s1cccc1C(=O)C=1SC(=NC(=O)c2ccccc2)N(N=1)c1ccc(cc1)C(=O)O	219.5	13	0.46153846	0.85714287	7	3.5322051	9.5457907	2519	45	17	43	78.230118	1.8193049	13	7	0.15217391	17	46	5	8	0.17391305	24	0	16.891293	11.428204	10.38563	5.6873927	0	435.48401	30	0	21	0	0	0	3	4	0	2	33	21.087212	13.681434	14.524878	8.1910715	0	0.37824166	6.044394	158	1.4040635	2.425601	-2.425601	0.12006813	0.13501376	8.6824656	53.618797	0	41.602856	18.782692	27.65803	0	97.47464	61.274521	14.230966	15.103616	0	40.700764	7.7675405	0.75469166	0.61140853	0.12527446	0.24530832	0.3885915	0.12003385	291.98785	236.55205	48.468304	94.909027	150.34483	46.440723	2.428	-2.4230001	2.428	-2.4230001	0.11985173	0.13495666	0.75469166	0.61140853	0.12527446	0.24530832	0.3885915	0.12003385	291.98785	236.55205	48.468304	94.909027	150.34483	46.440723	0.11985173	0.13495666	23.168043	10.744802	5.6887932	16.66501	7.6341872	4.006701	4.2407937	57.93631	24.94569	11.681923	6	0	0	2	17	42.237457	0	0	0	239.80092	64.65834	27.133842	4.1643	3.0017917	20.506844	0	25.385227	79.3162	33.448536	0	209.89104	0	66.253975	11.77643	71.586647	33.448536	28.387018	7.7295513	2.7567475	209.89104	20.506844	63.497231	99.400002	0.84244293	386.89688	516.92999	5.8039999	8.682106	-223.51482	-1626.9929	40.652149	-9.2472696	9.2472696	-1.2365201	91.568047	26.697979	-0.53338563	49.414986	0.19544388	-6.0263476	-0.91035903	5.3061147	0.43641073	10.86388	49.948372	8.623251	-226.91611	-1624.9086	-12.7335	-9.6382198	9.6382198	-1.12306	1.1890619	8543.46	4.429256	8.4719286	-204.58791	-1585.3914	17.46059	-9.1954803	9.1954803	-1.43398	676.8963	321.65375	355.24255	503.27243	173.6239	780.97534	860.75269	33.588787	79.777367	0.47518912	0.52481091	0.74349999	0.25649998	1.1537591	1.2716168	409.50681	1.167713	0.15759225	3.375252	3.2070763	1.339904	372.9375
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1)c1ccc([N+](=O)[O-])cc1	219.5	13	0.46153846	0.85714287	7	3.427923	8.7232885	1257	35	17	34	62.706989	1.8443232	11	3	0.081081077	17	37	1	3	0.081081077	19	0	12.603599	8.2735023	7.7856693	4.2707257	0	325.35199	23	0	15	0	0	0	5	2	0	1	26	15.811191	9.828063	11.220346	6.1161566	0	0.46357921	5.7004399	126	1.3354628	1.6667731	-1.6667731	0.16268763	0.15498786	26.718348	46.681892	13.741035	11.190562	13.166624	6.6995511	0	26.718348	81.035141	18.842079	0	3.8753545	33.931049	0	0.7959215	0.58174795	0.13378063	0.2040785	0.41825202	0.070297867	224.9274	164.40196	37.806404	57.672577	118.19801	19.866175	1.668	-1.6670001	1.668	-1.6670001	0.16247003	0.15476905	0.7959215	0.58174795	0.13378063	0.2040785	0.41825202	0.070297867	224.9274	164.40196	37.806404	57.672577	118.19801	19.866175	0.16247003	0.15476905	16.467455	7.0869246	3.3833141	12.116801	5.1359396	2.4237344	2.7057025	43.738724	18.201277	8.6417694	2	0	0	1	14	18.842079	0	0	9.4210396	179.15779	64.987785	0	3.0688	0	60.076431	0	50.935009	3.185575	0.69307917	0	164.30215	2.3471277	34.976288	8.6625099	7.0856161	35.102585	51.628086	5.5327024	26.158472	158.78867	0	32.21954	88.559998	0.84049904	282.59998	387.09384	3.5450001	7.8830562	-170.59648	-1107.197	185.93481	-8.9295502	8.9295502	-1.52333	62.95908	12.363633	0.55321658	39.933788	0.033066485	-6.9120245	-0.34240922	5.8677049	0.42768037	5.1032948	39.380573	7.328856	-172.39151	-1104.6517	142.04427	-9.5554504	9.5554504	-1.66221	1.065219	5545.8965	4.1286602	7.4857807	-152.84198	-1074.1577	147.2916	-9.3564997	9.3564997	-1.68246	537.37573	255.79385	281.58188	436.33258	101.04316	426.66415	469.39697	25.788008	42.732815	0.47600561	0.52399439	0.81196922	0.18803075	0.79397738	0.87349868	311.82544	1.1527724	0.0866758	3.7544832	1.6559597	1.1053482	282.23438
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1)c1c[nH0]ccc1	219.5	11	0.45454547	0.83333331	6	3.1744545	8.3320932	817	29	17	31	50.613728	1.6327009	11	2	0.05882353	17	34	0	2	0.05882353	17	0	11.287102	7.7735028	7.135962	3.6933756	0	281.34299	20	0	14	0	0	0	5	0	0	1	23	13.363597	9.2507124	9.9158163	5.2996597	0	0.51481563	5.523562	110	1.3885803	1.4144194	-1.4144194	0.14724137	0.18562849	35.700371	42.653858	13.741035	11.190562	13.166624	0	0	26.718348	81.035141	18.842079	0	3.8753545	5.6825762	0	0.91003948	0.53899562	0.037837315	0.089960493	0.46100441	0.052123178	229.88139	136.15349	9.5579309	22.724554	116.45245	13.166624	1.416	-1.415	1.416	-1.415	0.14689265	0.18586573	0.91003948	0.53899562	0.037837315	0.089960493	0.46100441	0.052123178	229.88139	136.15349	9.5579309	22.724554	116.45245	13.166624	0.14689265	0.18586573	13.648394	6.0117188	2.72	10.056731	4.3523731	1.943939	2.1885326	40.374722	18.265278	7.8972478	3	0	0	1	13	24.524654	0	0	9.4210396	184.11179	24.357187	0	2.5555999	0	69.776344	0	0	3.185575	0.69307917	0	163.4445	2.3471277	32.21954	7.7765698	0	51.888115	0.69307917	5.5327024	23.401724	157.931	0	32.21954	55.630001	0.79449332	252.60594	354.11624	2.3770001	7.9292631	-137.38765	-885.98706	191.12775	-8.6192102	8.6192102	-0.81906003	53.335335	9.4641886	2.5290074	34.381847	0.02993542	-2.740869	-0.72935534	5.0178185	0.29464328	5.1709003	31.85284	7.4167056	-139.07208	-885.83459	131.72643	-9.1764402	9.1764402	-0.79824001	0.71455258	3520.2502	3.5372741	8.0536337	-122.3513	-857.43274	162.12903	-9.07304	9.07304	-1.07991	489.80011	266.98648	222.81361	456.05069	33.749409	378.05289	315.28125	44.172882	62.771614	0.54509276	0.45490724	0.93109554	0.068904452	0.77185136	0.64369375	280.77359	1.1133341	0.11411697	3.4014826	1.5221915	1.1490617	252.70312
0	NC12c3ccccc3C(c3ccccc31)c1ccccc12	220	7	0.42857143	0.75	4	2.6348467	8.5559711	728	46	18	36	41.075378	1.1409827	15	1	0.025	18	40	0	1	0.025	22	0	11.582904	11.005553	7.3867512	7.0980763	0	269.34698	21	0	20	0	0	0	1	0	0	0	25	14.026733	13.026733	10.315516	9.8155155	0	0.51002371	5.643856	128	1.627519	1.1562463	-1.1562463	0.10346269	0.27137041	4.2653861	51.184631	17.238026	0	0	0	0	13.251238	147.05885	0	0	0	0	6.6511192	0.97224647	0.69668984	0.027753558	0.027753558	0.30331013	0	232.99812	166.9612	6.6511192	6.6511192	72.688042	0	1.158	-1.154	1.158	-1.154	0.10362694	0.27209705	0.97224647	0.69668984	0.027753558	0.027753558	0.30331013	0	232.99812	166.9612	6.6511192	6.6511192	72.688042	0	0.10362694	0.27209705	13.44	4.7468772	1.6326531	9.3113575	3.2226377	1.0911717	1.4289111	46.301895	15.738105	8.4336481	1	0	0	1	20	0	0	0	0	205.16171	0	17.742489	4.0556998	32.897186	0	0	0	19.113449	0	4.4107962	211.71822	0	0	8.4457397	0	0	0	23.524246	32.897186	211.71822	0	0	26.02	0.6826598	239.64925	394.55524	4.6760001	1.2875799	-128.89328	-962.72821	99.399521	-9.0666599	9.0666599	0.25440001	92.120796	15.592198	0.89640808	63.724339	0.004005775	-0.23858559	-4.6636815	14.147362	0.19385654	3.316571	62.82793	1.3436332	-128.95845	-956.93359	99.390259	-9.0081196	9.0081196	0.03878	0.1764029	2319.3018	2.9344218	1.2335494	-119.74281	-944.6286	91.497299	-9.2722502	9.2722502	0.11015	488.31891	265.08914	223.22978	479.87576	8.4431648	306.97321	257.60718	41.859348	49.366047	0.54286069	0.45713934	0.98270971	0.017290266	0.62863266	0.52753878	283.27771	0.97772151	0.61777771	2.1234674	2.1090488	1.6690207	275.48438
0	FC(F)(F)C=1[nH0]2[nH0]c(N)c(N=Nc3ccc(C)cc3C)c2N=C(C)C=1	220	12	0.5	1	6	3.3775032	8.9944696	1501	41	11	40	70.009102	1.7502276	15	7	0.16666667	11	42	3	8	0.19047619	28	0	13.756713	9.8094015	7.3862534	4.5653839	0	348.332	25	0	16	0	3	0	6	0	0	0	27	18.353006	10.947229	11.663722	5.9702158	0	0.42433795	5.7548876	136	1.645179	1.9838189	-1.9838189	0.21896832	0.1428778	45.088024	23.761095	23.937576	29.080677	0	0	9.0455017	82.96138	26.718348	18.842079	45.146946	5.6825762	6.6511192	0	0.9325397	0.58691531	0.038917951	0.067460284	0.41308472	0.02854233	295.53613	186.00244	12.333695	21.379198	130.91287	9.0455017	1.983	-1.982	1.983	-1.982	0.21886031	0.14278507	0.9325397	0.58691531	0.038917951	0.067460284	0.41308472	0.02854233	295.53613	186.00244	12.333695	21.379198	130.91287	9.0455017	0.21886031	0.14278507	19.753086	7.5526471	4.2958579	14.098056	5.3083158	2.9846303	2.9934771	46.432896	23.967106	8.5846949	4	0	0	1	13	33.945694	0	0	17.742489	200.64781	49.179329	0	5.0067401	32.897186	28.955841	0	0	6.37115	50.111546	0	73.329483	0	155.02773	8.9828396	0	113.43147	7.7595162	6.37115	12.926083	103.46992	2.7567475	99.978043	80.919998	0.83402377	316.91531	417.65234	3.5957601	1.7868156	-214.61113	-1388.5876	13.11585	-8.6541004	8.6541004	-1.29566	57.624641	11.51745	3.2438066	39.377121	0.035477217	-3.0281074	-0.89384204	3.8799875	1.2245146	3.7084477	36.133312	2.8023841	-214.12596	-1388.8624	-34.773899	-9.0326996	9.0326996	-1.60396	0.58901793	6297.6631	4.2519979	2.1080987	-191.65657	-1343.4325	-32.05587	-8.7997599	8.7997599	-1.55761	586.82343	319.41452	267.40891	562.77301	24.050455	633.39905	530.00446	52.005619	103.39455	0.54431111	0.45568886	0.95901585	0.040984143	1.0793689	0.90317535	344.3078	1.1662089	0.054241925	4.088336	1.9829385	0.95216924	298.6875
0	O=C1CCC2C3CCC4CC(OCc5ccccc5)CCC4(C)C3CCC12C	220	15	0.46666667	0.875	8	3.6082549	9.2852936	2097	54	6	64	73.671265	1.1511135	36	5	0.073529415	6	68	1	5	0.073529415	61	0	17.661068	16.84457	11.693829	10.965327	0	380.57199	28	0	26	0	0	0	0	2	0	0	32	19.35516	17.648054	13.504804	12.019205	0	0.40790597	6	162	1.2235696	1.5744824	-1.5744824	0.088582203	0.2362496	128.13213	53.979309	8.458519	0	0	0	0	71.819046	98.769875	0	0	0	13.566921	2.503756	0.95739818	0.49481702	0.04260185	0.04260185	0.50518298	0	361.15887	186.65959	16.070677	16.070677	190.56995	0	1.575	-1.572	1.575	-1.572	0.088253967	0.23664123	0.95739818	0.49481702	0.04260185	0.04260185	0.50518298	0	361.15887	186.65959	16.070677	16.070677	190.56995	0	0.088253967	0.23664123	19.933594	7.6018324	3.3525095	17.662212	6.7040758	2.9467313	4.2288861	71.368546	42.22945	11.341747	2	0	0	0	25	16.070677	0	0	0	321.69553	8.458519	0	6.4499998	0	5.6876111	41.330753	0	20.82876	0	0	88.215919	169.81564	87.578285	11.1958	34.862103	0	17.643185	9.6542244	0	278.95782	5.6876111	66.652031	26.299999	0.66335326	377.22955	573.70941	6.0229998	2.2714477	-193.66945	-1751.7146	-75.707649	-9.1188803	9.1188803	0.48464	386.48422	197.88191	-0.021252165	110.08556	0.13025393	-2.6426425	3.0480211	44.99725	0.39782649	30.797712	110.01551	2.3015022	-194.20251	-1715.7013	-43.312092	-9.3649397	9.3649397	0.2067	0.63561469	8665.3916	4.771728	2.1192183	-183.14981	-1731.8794	-70.866898	-9.2026997	9.2026997	0.32488	655.20593	470.50027	184.70566	619.84515	35.360748	741.0379	290.3573	285.79462	450.6806	0.71809524	0.28190476	0.94603109	0.053968906	1.131	0.44315428	417.42664	0.93675655	0.11186077	4.2791028	1.5543739	1.4311713	406.26562
0	O=C(OC)c1cc2cc3cc(c(cc3cc2cc1C(=O)OC)C(=O)OC)C(=O)OC	220	13	0.46153846	0.85714287	7	3.489233	9.5413284	2383	55	14	48	70.912056	1.4773345	18	12	0.23999999	16	50	4	12	0.23999999	30	0	16.730087	13.464102	8.7300882	5.4641018	0	410.37799	30	0	22	0	0	0	0	8	0	0	32	21.999271	15.170844	14.336468	7.5656462	0	0.37005648	6	156	1.7660908	2.6158783	-2.6158783	0.112518	0.12031973	99.990631	85.611107	0	0	0	58.833996	0	82.363579	0	0	0	0	54.267685	10.015024	0.68518955	0.3749758	0.16437142	0.31481045	0.6250242	0.15043902	267.96533	146.64629	64.282707	123.11671	244.43573	58.833996	2.6140001	-2.6159999	2.6140001	-2.6159999	0.1124713	0.12041284	0.68518955	0.3749758	0.16437142	0.31481045	0.6250242	0.15043902	267.96533	146.64629	64.282707	123.11671	244.43573	58.833996	0.1124713	0.12041284	24.638672	10.744802	5.1679688	17.783625	7.6614037	3.6532054	4.5415845	57.138275	31.173725	10.708708	4	0	0	0	18	54.267685	0	0	0	255.153	68.849022	0	3.1394	0	30.981857	43.99955	0	108.19116	141.53548	0	116.15096	0	0	10.6812	139.44841	0	0	12.7423	10.291858	105.85911	30.981857	141.53548	105.2	0.79577088	391.08203	515.69867	4.3319998	0.11090536	-244.01999	-1754.2032	-253.93723	-8.9709702	8.9709702	-1.79741	103.25932	12.006955	-3.6890776	63.178444	0.089829177	-7.1666756	0.85679132	5.252028	0.37341094	21.875269	66.867523	0.15816447	-244.73607	-1738.9335	-256.6597	-8.8951702	8.8951702	-1.73131	0.005723174	9715.0439	4.8655319	0.058523498	-226.90431	-1727.692	-255.45654	-8.9968901	8.9968901	-1.81652	699.80652	480.39795	219.40857	569.51978	130.28674	1255.7603	573.97284	260.98938	681.78748	0.68647254	0.31352746	0.81382459	0.18617538	1.7944392	0.82018787	400.25986	1.0929751	0.02427765	4.7306647	2.3947318	0.73709846	375.46875
0	O=C1C=CC2(O)C(=C1)CCC1C3CCC(=O)C3(C)CCC12	220	10	0.5	1	5	2.9431849	8.50912	802	44	0	43	55.408352	1.2885664	22	2	0.043478262	0	46	4	2	0.043478262	42	0	12.470452	11.206742	8.1493111	7.5174561	1	286.371	21	0	18	0	0	0	0	3	0	0	24	14.828063	11.828063	9.9491606	8.2944603	0	0.49641782	5.5849624	126	1.6262485	1.381466	-1.381466	0.15277444	0.27499589	85.478264	12.796158	8.458519	8.458519	10.324173	0	0	82.47982	18.747677	0	0	0	27.133842	7.7675405	0.82714885	0.52028179	0.13339238	0.17285115	0.47971821	0.039458778	216.41896	136.12888	34.901382	45.225555	125.51563	10.324173	1.3789999	-1.382	1.3789999	-1.382	0.15300943	0.27496383	0.82714885	0.52028179	0.13339238	0.17285115	0.47971821	0.039458778	216.41896	136.12888	34.901382	45.225555	125.51563	10.324173	0.15300943	0.27496383	14.583333	4.7468772	1.9262782	12.302628	3.9683301	1.5991563	2.3248043	48.755447	25.966555	7.9318027	3	0	0	1	16	27.133842	0	0	0	180.51906	16.917038	13.566921	2.5882001	25.385227	11.375222	47.724434	0	13.232388	3.185575	0	52.929554	113.21043	33.326015	7.84658	47.724434	25.385227	13.232388	3.185575	0	166.13998	11.375222	33.326015	54.369999	0.7211315	261.6445	397.1134	1.7970001	2.7703586	-154.75127	-1166.417	-94.869301	-10.24133	10.24133	-0.67312002	229.23695	134.30151	-1.6437699	63.443043	0.56393099	-8.8763933	-0.27236092	22.156574	0.23703426	9.2264757	65.050369	2.0765736	-155.17557	-1147.1865	-70.294289	-10.49163	10.49163	-0.71398002	0.6076287	3336.3	3.4132495	2.5294745	-145.39381	-1149.1968	-98.037216	-10.44041	10.44041	-0.75024003	483.58267	322.55591	161.02675	385.27972	98.30294	444.8046	222.53896	161.52917	222.26566	0.66701299	0.33298701	0.79671949	0.20328054	0.91981089	0.46018803	300.4212	0.99240541	0.17833732	2.8370063	1.4829078	1.1980679	288.5625
0	O=[N+]([O-])c1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC	220	9	0.44444445	0.80000001	5	2.9539738	8.6768875	966	36	6	37	64.47892	1.7426735	15	7	0.18421052	6	38	4	7	0.18421052	28	0	12.082314	8.5938578	6.640285	4.1118073	0	305.29001	22	0	14	0	0	0	3	5	0	0	23	16.275656	9.5769854	10.451596	5.2676201	0	0.4530769	5.523562	110	2.218498	2.2044098	-2.2044098	0.14561805	0.14823613	44.546772	56.40007	0	17.238026	0	21.408051	17.440542	49.750259	24.509808	0	0	13.566921	47.497971	2.7775381	0.6520552	0.46792841	0.21631531	0.3479448	0.53207159	0.13162948	192.44493	138.10249	63.842426	102.69102	157.03346	38.848595	2.204	-2.204	2.204	-2.204	0.14564428	0.1483666	0.6520552	0.46792841	0.21631531	0.3479448	0.53207159	0.13162948	192.44493	138.10249	63.842426	102.69102	157.03346	38.848595	0.14564428	0.1483666	18.340265	8.203125	4.3083901	13.690819	6.0314279	3.1330733	3.7534175	41.951897	22.806105	7.7150097	2	0	0	2	11	27.133842	0	0	11.365152	159.25401	81.982948	0	1.8813	36.0215	19.661037	34.862103	71.861267	3.185575	5.9423227	0	70.572739	3.9819686	93.270996	7.69488	65.809937	0	86.956512	13.109866	2.7567475	70.572739	33.501678	66.652031	113.25	0.81628144	295.13596	374.00089	1.6569999	4.5664616	-182.93083	-1246.973	-72.256981	-9.5279198	9.5279198	-0.92615002	50.07634	10.472152	-8.5429802	28.903917	0.023848478	-7.5282302	1.0190774	3.3071213	1.1105652	6.3502221	37.446899	4.3091702	-183.45941	-1234.1669	-64.324982	-9.7675505	9.7675505	-1.04826	1.0899707	3008.4553	3.1391747	4.444335	-166.6149	-1218.501	-94.900497	-9.3537998	9.3537998	-1.07022	507.72632	299.87891	207.84743	366.27896	141.44737	660.93311	458.0957	92.031479	202.83739	0.59063101	0.40936902	0.72141021	0.27858979	1.3017507	0.90224928	310.64352	1.1324731	0.30094644	2.4143922	2.2029085	1.3245015	269.57812
0	O=C1N(N=C(C)C1=Cc1cccc(c1)C=C1C(=O)N(N=C1C)c1ccccc1)c1ccccc1	220	18	0.5	1	9	3.8941526	9.8632441	3809	55	18	56	82.498444	1.4731865	22	6	0.1	18	60	6	8	0.13333334	36	0	18.842955	16.237604	10.947324	8.7974348	0	446.50998	34	0	28	0	0	0	4	2	0	0	38	23.656126	19.087212	16.508039	12.387013	0	0.34983629	6.2479277	184	1.1381581	2.1497283	-2.1497283	0.1306216	0.12333367	25.592316	99.461456	0	0	0	25.899061	0	127.69676	110.29414	0	18.842079	0	27.133842	0	0.87806278	0.65291786	0.062388171	0.12193725	0.34708214	0.059549071	381.88675	283.96683	27.133842	53.032902	150.95284	25.899061	2.1470001	-2.152	2.1470001	-2.152	0.1308803	0.12314127	0.87806278	0.65291786	0.062388171	0.12193725	0.34708214	0.059549071	381.88675	283.96683	27.133842	53.032902	150.95284	25.899061	0.1308803	0.12314127	25.641273	11.588477	5.7969322	17.365274	7.7475395	3.8404927	3.9570045	69.953445	29.926554	13.161498	4	0	0	0	22	45.975922	0	0	0	320.58698	52.697266	0	5.2988	6.0035834	16.031063	47.724434	0	6.37115	39.697166	0	247.00458	35.286369	72.165527	13.647	47.724434	33.326015	6.0035834	12.7423	5.513495	247.00458	51.317432	66.652031	65.339996	0.7213909	434.91965	618.95703	5.915	3.5239129	-231.98586	-1878.0679	175.73808	-8.6473398	8.6473398	-1.12237	125.91319	45.481438	-1.7487353	61.211842	0.005191585	1.0420185	-0.63829559	6.6040549	0.15458857	13.248963	62.960575	0							0.30283698	14024.22	5.6043305	3.4112105	-211.9635	-1841.6614	118.64168	-8.6834402	8.6834402	-1.28205	755.49451	433.28024	322.21426	682.54028	72.954201	930.25262	693.40515	111.06595	236.84752	0.57350546	0.42649454	0.90343517	0.096564837	1.2313162	0.91781622	469.97278	1.0235919	0.080528766	5.3142347	2.140224	1.5080518	436.21875
0	O=C1NC(=O)C(=Cc2oc(cc2)c2ccccc2OC)C(=O)N1	220	12	0.5	1	6	3.3705504	8.7380953	1255	35	11	35	58.895714	1.6827347	12	4	0.10810811	11	37	4	5	0.13513513	22	0	12.082693	9.0414515	6.6983771	4.0653839	0	312.28101	23	0	16	0	0	0	2	5	0	0	25	16.396976	10.568549	11.079719	5.7828231	0	0.45137304	5.643856	120	1.5365119	2.3644323	-2.3644323	0.13934602	0.19257216	27.206198	51.112381	19.125578	17.238026	0	25.899061	17.440542	61.274521	24.509808	0	0	13.566921	27.407623	5.0075121	0.69176912	0.45469898	0.15867472	0.30823088	0.54530102	0.14955616	200.46651	131.76639	45.982056	89.321663	158.02179	43.339603	2.3629999	-2.3640001	2.3629999	-2.3640001	0.13922979	0.19247039	0.69176912	0.45469898	0.15867472	0.30823088	0.54530102	0.14955616	200.46651	131.76639	45.982056	89.321663	158.02179	43.339603	0.13922979	0.19247039	17.811199	7.9200001	4.1587901	12.228417	5.3359513	2.7619359	2.8369668	42.371517	21.144484	8.137351	3	0	0	2	10	40.700764	0	0	11.365152	150.73497	73.722672	0	1.7046	47.021389	15.347524	47.724434	0	5.4488211	48.07679	0	114.4935	17.643185	29.105644	8.0354404	81.093994	10.999887	36.0215	13.877824	8.6343956	105.85911	32.990707	35.383869	97.639999	0.81091315	289.78818	385.09793	1.395	5.2444305	-183.30113	-1153.8785	-81.181572	-8.61903	8.61903	-1.3970701	53.359962	18.02178	-16.278858	22.129007	0.037748128	-8.7847738	0.81352526	3.1083627	0.84985179	9.2495413	38.407867	5.2755761	-183.80396	-1146.9547	-112.41435	-8.6067104	8.6067104	-1.31359	0.50672585	5421.9126	4.1668081	4.5772028	-167.8873	-1128.1221	-108.24069	-8.7059097	8.7059097	-1.44821	529.68402	327.40002	202.28401	382.06992	147.61412	773.64624	478.19943	125.116	295.44684	0.6181044	0.38189563	0.72131664	0.27868333	1.4605806	0.90280128	307.27853	1.1266692	0.045953829	4.0654883	1.6719717	0.87151241	277.17188
0	s1cccc1C(=O)C(=NNc1ccc(cc1)C(=O)O)C(=O)C(F)(F)F	220	12	0.5	1	6	3.4362199	8.9996881	1583	36	11	34	71.086166	2.0907695	9	8	0.22857143	11	35	4	9	0.25714287	20	0	13.019262	8.0414515	7.4463277	4.0267091	1	370.30701	25	0	15	0	3	0	2	4	0	1	26	18.61252	9.4911995	11.697396	5.66325	0	0.41335541	5.7004399	126	1.9237292	2.4634166	-2.4634166	0.18557224	0.13294119	13.173477	25.592316	0	35.079182	18.782692	23.167019	9.0455017	53.204216	24.509808	14.230966	49.022301	0	40.700764	7.7675405	0.68351519	0.60276866	0.15422221	0.31648484	0.39723134	0.16226262	214.81227	189.43559	48.468304	99.463516	124.84019	50.995213	2.464	-2.4619999	2.464	-2.4619999	0.18547077	0.13281885	0.68351519	0.60276866	0.15422221	0.31648484	0.39723134	0.16226262	214.81227	189.43559	48.468304	99.463516	124.84019	50.995213	0.18547077	0.13281885	21.301775	9.2739229	6	15.755483	6.7663651	4.3330016	4.2642941	42.380138	19.261864	8.5323629	5	0	0	3	14	36.554882	0	0	9.4210396	183.56068	45.024639	27.133842	3.2284999	0	47.525177	23.862217	25.385227	52.26841	16.663008	0	121.67512	0	78.914772	8.4170504	71.586647	61.543346	33.144741	4.5439763	20.644976	121.67512	21.877434	31.277687	95.830002	0.94507456	314.27579	391.82834	2.81076	7.1619039	-233.63254	-1409.441	-187.43456	-9.6037302	9.6037302	-1.41048	60.946899	13.108765	2.2242825	28.528334	0.20921575	-4.8310523	0.19400862	1.7015896	1.7794895	17.204988	26.30405	6.0928092	-234.72435	-1401.8027	-198.14641	-9.4689198	9.4689198	-1.44102	0.80935234	6343.7041	4.1389532	6.3473358	-213.36322	-1364.804	-198.71512	-9.6251297	9.6251297	-1.63508	554.74561	231.63235	323.11322	398.18661	156.55898	570.74213	795.50476	91.480865	224.76262	0.41754702	0.58245301	0.71778238	0.28221762	1.0288359	1.4339993	329.49258	1.3061975	0.12317982	3.4063468	1.9731749	1.1955249	283.5
0	s1cccc1[S+2]([O-])([O-])NC(=O)Nc1[nH0]c(O)c(C)c([nH0]1)C	220	11	0.45454547	0.83333331	6	3.2784328	8.4746857	991	30	11	33	67.391708	2.0421729	12	8	0.23529412	11	34	1	8	0.23529412	22	0	12.747926	6.7320509	8.0717239	2.4553418	0	328.37299	21	0	11	0	0	0	4	4	0	2	22	15.620955	7.585422	9.792531	3.2296154	0	0.46827638	5.4594316	108	1.8278025	2.1864502	-2.1864502	0.14783081	0.19516765	42.112606	77.797417	10.324173	0	26.059555	25.92128	10.105608	46.403446	14.784426	14.230966	0	0	0	32.836506	0.68419647	0.36015967	0.10924527	0.3158035	0.63984036	0.20655824	205.65303	108.25534	32.836506	94.922951	192.32063	62.086445	2.187	-2.188	2.187	-2.188	0.14769091	0.1951554	0.68419647	0.36015967	0.10924527	0.3158035	0.63984036	0.20655824	205.65303	108.25534	32.836506	94.922951	192.32063	62.086445	0.14769091	0.1951554	17.355371	7.0507812	4.4875345	15.314569	6.1806192	3.9137719	4.5073104	40.769516	26.792484	7.9082861	6	0	0	3	8	56.948597	0	0	13.757783	136.34827	62.876808	13.566921	1.37094	41.790222	104.58345	6.6407428	0	5.9423227	0	0	51.102379	0	128.50563	7.6830001	72.033905	58.956287	16.404997	10.756924	19.909843	51.102379	4.8299561	104.57046	121.28	0.91383898	300.57599	359.33356	0.55699998	9.1451921	-176.48688	-1080.8209	-54.19529	-9.4085302	9.4085302	-1.05975	21.328014	9.3758297	-12.2567	8.6363354	0.002351894	-69.60643	0.11482463	1.5586102	6.1564898	1.640063	20.893036	8.1166821	-179.71707	-1077.8557	48.011131	-9.5169096	9.5169096	-1.98532	6.7304821	5772.4565	4.1927271	7.2699146	-159.72357	-1037.8743	-89.022636	-9.1179399	9.1179399	-1.28904	539.25397	372.5285	166.72548	407.66748	131.5865	814.71985	364.79535	205.80302	449.9245	0.69082201	0.30917802	0.75598419	0.24401581	1.5108277	0.67648149	310.03668	1.2105219	0.015350325	4.6079607	1.5329598	0.57090986	271.26562
0	O=C1C(C)C2CC3OCC45CCCC(C)(CO)C5CC5OC(OC2C15C34)(C)C	220.10001	9	0.44444445	0.80000001	5	2.8670006	9.3988752	1510	71	0	62	80.534866	1.2989495	34	6	0.089552239	0	67	1	6	0.089552239	66	0	17.571405	15.491199	11.319665	9.3952827	0	390.51999	28	0	23	0	0	0	0	5	0	0	33	19.689871	15.568549	13.194925	9.4786167	0	0.41675174	6.044394	182	1.567243	2.1041734	-2.1041734	0.099525571	0.18746574	125.85133	59.523781	8.458519	1.1085443	10.324173	0	0	72.300606	46.196667	0	0	0	13.566921	15.278809	0.88891417	0.41786471	0.081806481	0.11108583	0.58213526	0.029279349	313.43945	147.343	28.84573	39.169903	205.26634	10.324173	2.1029999	-2.1029999	2.1029999	-2.1029999	0.099381834	0.18735141	0.88891417	0.41786471	0.081806481	0.11108583	0.58213526	0.029279349	313.43945	147.343	28.84573	39.169903	205.26634	10.324173	0.099381834	0.18735141	18.743801	5.4256835	1.9539831	18.133198	5.2422957	1.8862416	3.3949854	67.160965	43.875038	10.251785	5	0	0	1	22	21.07819	0	0	0	276.11148	8.458519	13.566921	2.9354	25.385227	5.6876111	76.26783	41.852516	17.643185	0	0	0	94.342026	133.30406	10.13498	56.861881	25.385227	17.643185	19.405949	0	94.342026	47.540127	133.30406	64.989998	0.73120695	352.60934	534.07587	2.8150001	1.8983024	-217.50746	-2086.8867	-206.28679	-10.01581	10.01581	0.81325001	479.60519	263.04321	-5.1185207	105.52129	0.84723848	-4.5035362	1.9053015	71.439766	0.23095997	38.631947	110.2831	2.6608398	-218.22601	-2042.8204	-151.85413	-10.41369	10.41369	0.58446002	0.42989224	4582.21	3.425436	2.5249832	-204.56984	-2017.0343	-180.87183	-9.5324202	9.5324202	0.19496	573.73157	425.58084	148.15071	496.27136	77.460213	894.99652	311.56094	277.43011	583.43555	0.74177694	0.25822306	0.86498874	0.13501124	1.5599569	0.54304308	380.14005	1.047146	0.17702915	3.0027647	2.0560699	1.2634082	372.9375
0	O=C1C(C)C2CC(OC(=O)C)C3C45CCCC(C)(COC4O)C5CC(O)C13C2O	220.10001	8	0.5	1	4	2.8446083	9.5119886	1668	73	0	61	84.015999	1.3773115	32	8	0.12307692	0	65	2	8	0.12307692	63	0	17.336077	14.361443	10.977453	8.8304043	1	408.491	29	0	22	0	0	0	0	7	0	0	33	20.930357	14.516144	13.602585	8.9910879	0	0.39679351	6.044394	178	1.7299459	2.6924694	-2.6924694	0.096307419	0.14511135	116.85155	55.258396	8.458519	11.154908	30.972517	14.708499	0	34.805252	46.196667	0	0	0	27.133842	28.310133	0.72950405	0.36497471	0.14830528	0.27049595	0.63502532	0.12219067	272.72531	136.44589	55.443974	101.12499	237.4044	45.681019	2.6930001	-2.691	2.6930001	-2.691	0.096175268	0.14529915	0.72950405	0.36497471	0.14830528	0.27049595	0.63502532	0.12219067	272.72531	136.44589	55.443974	101.12499	237.4044	45.681019	0.096175268	0.14529915	20.877869	6.5089288	2.3367901	19.579048	6.0895104	2.1823931	4.1112695	65.671379	40.730625	10.229236	6	0	0	3	20	29.637598	0	0	0	238.24451	25.670774	40.700764	1.0263	76.155678	13.433075	97.656662	20.926258	17.643185	0	0	0	94.342026	99.978043	10.02254	69.724205	76.155678	17.643185	27.932449	0	94.342026	34.359333	99.978043	113.29	0.76913464	373.85028	531.10468	0.55299997	6.4416723	-238.34937	-2237.4419	-178.6162	-8.6654902	8.6654902	0.52643001	515.04779	254.50317	-4.9853086	132.23701	0.23023491	-8.2990904	4.0651374	80.80484	3.387027	44.110195	137.04176	3.6442566	-239.16823	-2174.6436	-112.19068	-9.0345697	9.0345697	0.68001997	1.5375463	4527.1055	3.3290403	6.962841	-223.41872	-2196.1736	-183.68768	-8.6887598	8.6887598	0.35060999	559.87512	408.71661	151.15849	419.95868	139.91644	1100.6738	406.76749	257.55814	693.90637	0.73001391	0.26998609	0.75009346	0.24990653	1.9659275	0.72653252	375.30679	1.0903997	0.24410795	2.6892927	2.157989	1.3287064	374.625
0	O=[N+]([O-])c1ccc(NN=C2CCC=C2CC)c([N+](=O)[O-])c1	220.2	11	0.45454547	0.83333331	6	3.2652166	8.4859524	983	30	6	35	62.116219	1.7747492	14	6	0.16666667	6	36	4	7	0.19444445	26	0	11.405355	7.9307213	6.4738946	4.5991707	0	290.27899	21	0	13	0	0	0	4	4	0	0	22	15.405413	8.8364992	10.024076	5.7315116	0	0.46827638	5.4594316	104	1.8703163	1.6701149	-1.6701149	0.17771052	0.15467635	50.643379	44.072067	6.6995511	8.6190128	0	13.399102	0	40.567383	31.002581	0	13.296394	0	67.862099	0	0.7057476	0.55304021	0.24573331	0.2942524	0.44695976	0.048519071	194.90038	152.72845	67.862099	81.2612	123.43311	13.399102	1.669	-1.668	1.669	-1.668	0.17795087	0.15467626	0.7057476	0.55304021	0.24573331	0.2942524	0.44695976	0.048519071	194.90038	152.72845	67.862099	81.2612	123.43311	13.399102	0.17795087	0.15467626	17.355371	8.0222225	4.4875345	12.677401	5.7600007	3.179626	3.4772305	39.823101	18.476898	7.3830433	1	0	0	1	11	9.4210396	0	0	9.4210396	150.33252	94.660301	0	3.4010999	0	34.816208	0	101.87002	0	19.848583	0	70.572739	56.605217	41.596256	7.84165	14.171232	16.663008	101.87002	3.185575	26.158472	127.17796	2.7567475	33.326015	116.03	0.82276887	276.16156	352.80746	2.835	8.5353098	-171.67238	-1065.1475	74.440552	-9.1866903	9.1866903	-1.60111	51.510025	18.420033	-9.6167765	31.203852	0.00179049	-8.0020218	1.4074943	3.4065075	2.3402584	-2.9296496	40.820625	7.2547336	-172.10809	-1059.1625	90.2705	-9.8638296	9.8638296	-1.73545	1.0722919	4454.4951	3.9173417	8.1259785	-154.93182	-1037.6877	44.142448	-9.20047	9.20047	-1.65912	504.54581	285.97372	218.5721	343.67776	160.86804	477.29013	364.57828	67.401619	112.71187	0.56679434	0.43320566	0.68116266	0.31883734	0.94597977	0.72258705	294.92728	1.1242954	0.014718266	3.598485	1.9442844	0.43656409	258.1875
0	O=C1N(c2ccccc2)c2ccccc2C=2NCCN=C(C)C=21	220.5	9	0.44444445	0.80000001	5	2.9147725	8.8079948	1017	45	12	40	57.924744	1.4481187	17	2	0.046511628	12	43	3	2	0.046511628	28	0	12.913041	11.110366	7.7563663	5.7380338	0	303.36499	23	0	19	0	0	0	3	1	0	0	26	15.811191	12.819627	11.270857	7.8770099	0	0.46357921	5.7004399	126	1.6504076	1.6020603	-1.6020603	0.16641322	0.17876807	50.126896	75.719215	8.6190128	0	0	12.949531	0	55.51239	73.529427	0	0	0	19.386389	0	0.89069903	0.50171298	0.065529346	0.10930099	0.49828702	0.043771654	263.50693	148.42821	19.386389	32.335918	147.41466	12.949531	1.605	-1.603	1.605	-1.603	0.16635513	0.17841548	0.89069903	0.50171298	0.065529346	0.10930099	0.49828702	0.043771654	263.50693	148.42821	19.386389	32.335918	147.41466	12.949531	0.16635513	0.17841548	16.467455	7.0869246	3.0178328	11.374894	4.8054013	2.0176022	2.3765624	48.87748	23.50252	8.9916925	2	0	0	1	14	19.249496	0	0	5.6825762	216.70099	39.747734	0	3.1401	21.135065	8.0155315	23.862217	36.879158	3.185575	19.971104	0	161.54541	0	38.839512	9.2928696	23.862217	16.78553	21.135065	6.37115	8.2702427	158.78867	44.894688	33.326015	44.700001	0.71216631	295.84286	425.97495	2.473	5.6173143	-156.36369	-1166.3115	74.011482	-8.7410603	8.7410603	-0.76354998	110.51722	13.113253	1.0894848	62.895912	0.10172664	-2.8691456	2.3467047	5.7151232	0.274979	26.344503	61.806427	5.3921337	-156.60353	-1158.1455	59.994862	-8.8316803	8.8316803	-0.92553002	0.68929744	3489.2114	3.3914146	5.3578148	-142.75938	-1139.2123	50.02113	-8.7472401	8.7472401	-0.95862001	531.24658	347.87854	183.36804	495.875	35.371597	558.34509	293.93896	164.51051	264.40613	0.65483445	0.34516558	0.93341774	0.066582255	1.0510093	0.55330044	316.27997	1.0170968	0.09409783	3.1072803	2.1817796	0.95316976	298.26562
0	O=C1C=C(O)C2CCC1(C)C2(C)C	220.5	5	0.40000001	0.66666669	3	1.9938178	7.1657729	196	27	0	29	36.827702	1.2699207	16	4	0.13333334	0	30	2	4	0.13333334	28	0	8.4243755	7.5689139	4.844233	4.416502	0	180.24699	13	0	11	0	0	0	0	2	0	0	14	9.8533716	7.8533711	5.8936825	4.7389817	0	0.64772749	4.8073549	76	2.4075913	0.92053932	-0.92053932	0.23561519	0.3950972	71.970306	12.723906	0	8.458519	10.324173	0	0	17.402626	56.243034	0	0	0	13.566921	7.7675405	0.8404761	0.47859287	0.10750166	0.15952387	0.52140713	0.052022208	166.79839	94.980118	21.334461	31.658634	103.47691	10.324173	0.92500001	-0.92000002	0.92500001	-0.92000002	0.2345946	0.39565217	0.8404761	0.47859287	0.10750166	0.15952387	0.52140713	0.052022208	166.79839	94.980118	21.334461	31.658634	103.47691	10.324173	0.2345946	0.39565217	9.5510206	2.5208333	0.97959185	8.3064671	2.1647339	0.83221191	1.3831763	31.632689	18.449312	5.0334086	2	0	0	2	9	0	0	0	0	137.85938	16.917038	27.133842	2.4535	0	5.6876111	23.862217	25.385227	4.4107962	5.2434282	0	17.643185	37.736813	99.978043	5.0330801	23.862217	0	29.796022	5.2434282	0	55.379993	5.6876111	99.978043	37.299999	0.69694561	198.45703	258.62421	1.885	4.2694941	-98.200066	-598.80243	41.309559	-9.1509104	9.1509104	0.1442	176.26817	90.152786	-0.13012603	53.535381	0.047408499	-3.2524278	0.091734909	23.850975	0.050306059	8.6538105	53.652721	4.1727195	-98.525185	-593.07245	59.698559	-9.3088799	9.3088799	0.050020002	0.62624151	912.40857	2.2498868	3.9235508	-92.503136	-588.2431	23.91408	-9.2979097	9.2979097	0.039790001	361.66144	248.67667	112.98478	281.06924	80.592201	230.02592	103.946	135.69189	126.07993	0.68759519	0.31240481	0.77716124	0.22283879	0.63602555	0.28741243	206.2338	0.94944918	0.68797219	1.630452	1.440086	1.3523636	189.84375
0	OC1CCC2(C)C3CCC4(C)CC(O)(CC4C3CCC2(C)C1)C(O)C	220.5	11	0.45454547	0.83333331	6	3.1289635	9.0171471	1290	55	0	63	74.285004	1.1791271	38	8	0.12121212	0	66	0	8	0.12121212	66	0	16.592354	15.250712	10.616162	9.8761578	0	350.543	25	0	22	0	0	0	0	3	0	0	28	18.250711	15.250712	11.530858	9.8761578	0	0.43513325	5.8073549	152	1.652577	1.8674046	-1.8674046	0.11260071	0.20979252	140.75774	18.34063	0	0	30.972517	0	0	97.059494	56.243034	0	0	0	0	23.30262	0.85198069	0.4816381	0.063550979	0.14801933	0.51836193	0.084468342	312.40091	176.60515	23.30262	54.275139	190.07089	30.972517	1.875	-1.867	1.875	-1.867	0.112	0.2099625	0.85198069	0.4816381	0.063550979	0.14801933	0.51836193	0.084468342	312.40091	176.60515	23.30262	54.275139	190.07089	30.972517	0.112	0.2099625	18.367348	5.5104165	2.4398236	18.367348	5.5104165	2.4398236	4.0484695	66.464134	41.541866	9.8392239	3	0	0	3	22	0	0	0	0	283.45291	0	40.700764	3.892	76.155678	0	12.937299	0	13.232388	0	0	0	169.81564	133.30406	9.89814	0	76.155678	13.232388	12.937299	0	169.81564	0	133.30406	60.689999	0.67241383	366.67603	521.32031	4.467	3.4622169	-186.64902	-1715.6586	-191.37721	-10.12532	10.12532	3.0043199	134.09737	28.590784	-1.567765	56.796436	0	-2.3560798	0.87096208	14.609612	0.76237124	33.229568	58.364201	2.9702587	-187.26526	-1686.9314	-109.82818	-10.83073	10.83073	2.6717	0.81267512	5230.0483	3.862622	3.1273327	-176.76495	-1697.3445	-180.00323	-10.29451	10.29451	2.7830701	568.93408	435.51077	133.42331	452.92496	116.00911	816.5827	249.10133	302.08743	567.48132	0.76548547	0.23451455	0.79609394	0.20390606	1.4352852	0.43783864	383.84982	0.96506006	0.16123267	3.4191513	1.5849942	1.3729187	363.23438
0	ClC(C1C(=O)N(N=C1C(=O)OCC)c1ccccc1)C1C(=O)N(N=C1C(=O)OCC)c1ccccc1	220.5	14	0.5	1	7	3.5380256	10.102425	3727	62	12	59	103.42783	1.7530142	23	12	0.19354838	12	62	6	12	0.19354838	44	0	20.292006	14.919767	11.755338	7.5569482	1	510.93399	36	0	25	1	0	0	4	6	0	0	39	25.819262	16.836134	17.383448	9.7138739	0	0.3281796	6.2854023	188	1.6005771	3.1073651	-3.1073651	0.099966168	0.10000408	38.388474	103.98325	13.399102	0	0	25.899061	29.416998	86.514969	73.529427	29.581947	18.842079	0	54.267685	5.0075121	0.76068515	0.55916154	0.12379161	0.23931487	0.44083843	0.11552326	364.23926	267.74362	59.275196	114.59126	211.08688	55.316059	3.1110001	-3.109	3.1110001	-3.109	0.09996786	0.10003217	0.76068515	0.55916154	0.12379161	0.23931487	0.44083843	0.11552326	364.23926	267.74362	59.275196	114.59126	211.08688	55.316059	0.09996786	0.10003217	28.994083	13.375207	6.2702169	22.415239	10.259583	4.7832561	6.3880835	70.728241	37.187759	13.261624	6	0	0	0	18	73.109764	0	0	0	299.53757	87.12178	0	2.7579999	6.0035834	31.52199	122.17447	41.852516	8.8215923	33.326015	0	176.43184	0	111.31417	13.2613	117.44864	33.326015	14.825175	4.7258277	5.513495	176.43184	73.374504	105.80067	117.94	0.81266975	478.83051	628.71045	3.3269999	1.8664885	-287.80328	-2467.8472	-55.37471	-9.0478497	9.0478497	-0.73253	95.423248	34.173546	-4.762289	47.781246	0.080284305	-3.5290337	-0.53301442	5.9032984	0.63149476	8.01789	52.543537	1.7550077	-287.72339	-2428.5117	-104.80351	-9.0282097	9.0282097	-0.76034999	0.27981129	10252.546	4.4795403	1.9270993	-261.95657	-2423.6445	-95.983757	-9.0938597	9.0938597	-0.85728002	785.49774	438.38342	347.11429	682.72211	102.77564	1363.8109	1079.1783	91.269142	284.63254	0.55809635	0.44190362	0.86915857	0.13084142	1.7362379	1.3738784	499.54718	1.1111035	0.32186511	3.9543581	2.4426603	2.2434323	459.84375
0	O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=C1C(=O)OC(OC1=O)(C)C	220.5	14	0.5	1	7	3.5899539	8.9561253	1661	38	11	38	62.177177	1.6362414	13	5	0.125	11	40	4	6	0.15000001	25	0	13.346403	10.041451	7.2811494	5.059401	0	343.29099	25	0	17	0	0	0	1	7	0	0	27	18.189871	11.491199	11.74882	6.7659864	0	0.42433795	5.7548876	134	1.4762031	2.1870456	-2.1870456	0.13816267	0.20823	52.310665	33.885735	19.125578	1.1085443	0	6.6995511	29.416998	98.769875	0	0	0	0	66.072403	2.503756	0.66216511	0.54001212	0.22128972	0.33783489	0.45998788	0.11654519	205.20039	167.34604	68.576157	104.69271	142.54707	36.11655	2.188	-2.187	2.188	-2.187	0.1380256	0.20804755	0.66216511	0.54001212	0.22128972	0.33783489	0.45998788	0.11654519	205.20039	167.34604	68.576157	104.69271	142.54707	36.11655	0.1380256	0.20804755	19.753086	7.9349999	4.8379841	13.936153	5.5099244	3.3194215	3.071486	45.302307	23.131691	8.5151863	2	0	0	0	13	27.133842	0	0	0	179.03001	94.475906	0	3.0743001	0	22.576544	69.724205	50.935009	5.4488211	12.692922	0	114.4935	17.643185	69.408775	8.5038404	86.317169	0	50.935009	8.6343956	11.391144	105.85911	33.134113	66.652031	111.56	0.8366065	309.8931	410.33749	3.7980001	6.3884711	-208.13992	-1330.4204	-100.99158	-9.4923697	9.4923697	-2.03631	61.583755	17.964121	-11.26117	30.28203	0.053992298	-8.8178053	0.5301922	3.1592376	0.35774645	9.5941839	41.543201	6.5492492	-208.74867	-1320.6857	-106.22214	-9.4932804	9.4932804	-1.91871	1.7409112	7864.9082	4.7864733	6.2035198	-192.01256	-1303.791	-132.09818	-9.5752897	9.5752897	-2.0021999	561.20514	302.66122	258.54395	372.89551	188.30965	662.22278	565.43561	44.117275	96.78714	0.53930581	0.46069416	0.66445488	0.33554512	1.1800011	1.0075381	332.38824	1.1691477	0.025542274	4.6895642	1.3615578	0.74948382	293.625
0	O=C1CCC2(C)C(CCC3C4CCC(O)(C#C)C4(C)CCC32)C1	220.5	11	0.45454547	0.83333331	6	3.0615723	8.7692938	1034	51	0	53	62.134399	1.1723472	30	4	0.071428575	0	56	1	5	0.089285716	54	1	14.606174	13.750712	9.5581064	9.1303759	0	314.46899	23	0	21	0	0	0	0	2	0	0	26	16.457819	14.457819	10.839101	9.7617502	0	0.46357921	5.7004399	138	1.6303829	1.4131907	-1.4131907	0.14959541	0.26605591	136.83344	0	12.723906	0	10.324173	0	0	60.909191	53.303848	25.854858	0	0	13.566921	7.7675405	0.90146214	0.50236684	0.066403769	0.098537885	0.49763316	0.032134116	289.62524	161.40236	21.334461	31.658634	159.88152	10.324173	1.414	-1.4119999	1.414	-1.4119999	0.14922206	0.26628897	0.90146214	0.50236684	0.066403769	0.098537885	0.49763316	0.032134116	289.62524	161.40236	21.334461	31.658634	159.88152	10.324173	0.14922206	0.26628897	16.467455	5.2471604	2.0828402	14.883497	4.7196002	1.8665907	3.0540938	58.567791	33.754211	9.1069298	2	0	0	1	20	13.566921	0	0	0	255.14445	8.458519	13.566921	3.962508	25.385227	5.6876111	23.862217	17.030573	49.131367	0	0	0	169.81564	66.652031	9.0516796	23.862217	25.385227	17.643185	17.030573	0	169.81564	37.175793	66.652031	37.299999	0.67019218	321.28387	469.22211	4.026	1.8523031	-162.29749	-1388.6185	-66.68885	-10.24874	10.24874	0.89832002	100.99413	21.977276	-1.6068783	46.224922	0.099444628	-4.4281487	0.39956233	9.9679899	0.12985973	22.324928	47.831802	2.0273876	-162.72495	-1369.9819	-12.33441	-10.5588	10.5588	0.70643002	0.32790074	4050.6648	3.5890064	1.904442	-153.42299	-1370.3809	-63.46257	-10.44748	10.44748	0.83362001	528.57355	366.62903	161.94453	457.98456	70.588989	518.41345	228.66568	204.68449	289.74777	0.69361967	0.3063803	0.86645383	0.1335462	0.98077828	0.43260899	346.96527	0.9364422	0.18820463	3.0037899	1.586791	1.303121	335.8125
0	O=C1C(=C)C2(OC(=O)C)CC(OC(=O)C)C3C11C2OC(OC1CC1C(C)(C)CCC(OC(=O)C)C31C)(C)C	220.89999	11	0.45454547	0.83333331	6	3.1691809	10.296595	3478	89	0	78	107.97347	1.3842753	40	14	0.17073171	0	82	5	15	0.18292683	77	0	23.67387	19.999636	13.570438	10.586388	1	532.63	38	0	29	0	0	0	0	9	0	0	42	28.214813	20.679279	17.430717	11.202919	0	0.32014427	6.3923173	228	1.7860581	3.1331253	-3.1331253	0.082965605	0.11007088	212.17601	40.307102	4.9049287	9.5670633	0	44.125496	0	63.599297	78.544304	0	0	0	54.267685	12.518781	0.78671211	0.40178034	0.12843287	0.21328786	0.59821963	0.08485499	409.09869	208.93005	66.786461	110.91196	311.0806	44.125496	3.1329999	-3.135	3.1329999	-3.135	0.082987554	0.11004785	0.78671211	0.40178034	0.12843287	0.21328786	0.59821963	0.08485499	409.09869	208.93005	66.786461	110.91196	311.0806	44.125496	0.082987554	0.11004785	29.490931	9.25	4.037024	26.16404	8.1789417	3.561197	5.6314249	84.929718	57.140282	13.563986	6	0	0	0	25	59.275196	0	0	0	369.47827	60.095287	0	3.6631999	0	28.924004	176.32291	0	8.8215923	3.185575	0	0	75.473625	298.70892	13.3346	150.4483	0	8.8215923	29.060171	0	75.473625	28.924004	298.70892	114.43	0.75552243	520.01068	704.98236	4.355	9.0643778	-309.87082	-3331.1924	-297.013	-9.3528404	9.3528404	0.52687001	683.39624	393.20593	-7.9845629	134.9485	0.95372701	-7.0919862	3.928705	105.44828	0.89877838	46.263847	142.66251	19.280144	-310.67899	-3240.8813	-100.11006	-6.4142799	6.4142799	-2.38153	1.6031418	8236.4189	3.9323885	7.2108603	-290.35693	-3301.4519	-336.88007	-10.17785	10.17785	0.15038	725.14807	511.81152	213.33656	601.18311	123.96496	1603.5055	668.81012	298.47495	934.69537	0.70580274	0.29419723	0.82904875	0.17095123	2.2112801	0.92230833	528.04333	1.0512326	0.21820371	3.1737447	2.5503206	1.4825284	506.67188
0	Clc1ccc(cc1)C1c2c(OC(N)=C1C#N)[nH0]([nH0]c2C(F)(F)F)c1ccccc1	221	12	0.5	1	6	3.2082207	9.4814425	1952	52	17	41	77.446632	1.8889422	12	5	0.11363637	17	44	1	5	0.11363637	25	1	15.368529	10.773502	8.7733202	5.8480763	0	416.78998	29	0	20	1	3	0	4	1	0	0	32	20.758783	12.76722	13.80788	8.1464128	0	0.38828552	6	160	1.668713	2.1828549	-2.1828549	0.19988535	0.12898335	10.993672	67.596069	30.187557	19.649082	0	0	9.0455017	51.228157	90.856468	0	62.889435	0	9.1548758	0	0.94823569	0.60901147	0.026037697	0.051764321	0.39098853	0.025726624	333.40045	214.12894	9.1548758	18.200378	137.47188	9.0455017	2.1819999	-2.1830001	2.1819999	-2.1830001	0.19981669	0.12918003	0.94823569	0.60901147	0.026037697	0.051764321	0.39098853	0.025726624	333.40045	214.12894	9.1548758	18.200378	137.47188	9.0455017	0.19981669	0.12918003	22.203125	8.859375	4.3452711	16.342638	6.4442325	3.1331942	3.6315777	52.254517	21.043484	10.259579	2	0	0	1	20	27.163528	0	0	17.742489	250.28322	41.801922	0	5.1004839	43.897076	18.439579	0	47.661102	9.1278973	8.0001755	12.170312	165.04602	0	88.843582	9.9772396	0	105.37916	7.7595162	42.955215	39.154541	158.78867	0	39.148643	76.860001	0.87205368	351.60083	477.94073	4.25776	7.2499099	-247.1313	-1751.1705	2.1578701	-9.2702103	9.2702103	-0.87405998	67.201088	13.904951	-1.9959043	47.686291	0.017931344	-5.2788386	0.89968252	6.2754555	0.45019785	-1.5832253	49.682198	7.7713675	-245.74443	-1737.0804	-37.088459	-9.5374699	9.5374699	-1.10894	0.38617367	6588.2207	3.9758081	7.1561723	-222.53151	-1703.962	-33.947159	-9.3125801	9.3125801	-1.14134	602.41956	263.56537	338.85422	585.12189	17.297655	575.09961	739.71875	75.288849	164.61913	0.4375113	0.56248873	0.97128636	0.028713634	0.95464963	1.2279129	376.56497	1.2136936	0.13449398	3.4061351	2.0151005	1.2491462	343.40625
0	O=C1N=NC=2OC=3C=CC=CC=3=CC=21	221	7	0.42857143	0.75	4	2.5263374	7.3219037	274	21	0	19	31.881701	1.6779842	5	0	0	0	21	7	0	0	14	0	7.0976753	5.3867512	4.1642866	2.9047005	0	185.162	14	0	10	0	0	0	2	2	0	0	16	9.5436058	6.4222851	6.8433366	4.1329932	0	0.64206427	5	78	1.7496754	1.0597128	-1.0597128	0.28325945	0.26527706	0	21.326929	10.667059	0	12.949531	0	12.949531	36.764713	24.509808	21.050619	0	0	16.070677	0	0.73146045	0.62957662	0.10282675	0.26853952	0.37042338	0.16571277	114.31913	98.395813	16.070677	41.969738	57.893051	25.899061	1.059	-1.0599999	1.059	-1.0599999	0.28328612	0.26509434	0.73146045	0.62957662	0.10282675	0.26853952	0.37042338	0.16571277	114.31913	98.395813	16.070677	41.969738	57.893051	25.899061	0.28328612	0.26509434	9.2421875	3.5387523	1.546875	5.7020063	2.0915167	0.88438636	0.85184586	24.737965	9.6600351	4.8947034	3	0	0	0	7	32.409	0	0	0	83.459549	36.861336	0	1.8788	0	5.2587838	34.862103	0	0	48.529972	0	88.215919	0	0	4.7849998	34.862103	33.326015	0	15.203958	0	88.215919	5.2587838	0	51.02	0.82011509	156.28886	225.77562	2.1760001	7.4708219	-104.03481	-517.31598	78.90551	-10.43532	8.4340897	-5.1328502	122.46516	55.632057	-0.71989501	26.598183	0.000196999	-6.6866684	-2.7412088	41.675911	60.792587	1.3000169	27.318079	7.5693026	-104.27379	-517.37787	26.66251	-10.16408	8.4042797	-5.1041198	0.71616352	1286.8503	2.6362591	6.9543004	-94.092514	-502.47079	48.735748	-10.01685	8.35359	-5.1630902	349.75351	148.93207	200.82144	265.88397	83.86953	157.71907	212.87073	51.889366	55.151661	0.42582008	0.57417989	0.7602039	0.2397961	0.45094347	0.60863072	177.97835	1.1611178	0.00000401	2.490097	1.4023049	0.00498365	159.46875
0	s1cccc1C1=Nc2[nH0]([nH0]c(N)c2N=Nc2ccc(F)cc2)C(=C1)C(F)(F)F	221	13	0.46153846	0.85714287	7	3.4672551	9.3347874	2018	44	16	38	73.205322	1.9264559	10	5	0.12195122	16	41	3	6	0.14634146	22	0	14.668823	9.1188021	8.6833906	4.3540592	0	406.367	28	0	17	0	4	0	6	0	0	1	31	19.88854	10.775657	13.325519	6.1464133	0	0.39893496	5.9541965	154	1.4453431	2.2754366	-2.2754366	0.19091	0.12456672	4.2653861	43.256805	32.958424	48.841293	0	0	9.0455017	65.459122	24.509808	33.073044	45.146946	17.591211	6.6511192	0	0.89937133	0.58171713	0.073284246	0.10062868	0.41828287	0.027344434	297.51083	192.43124	24.242331	33.287834	138.36742	9.0455017	2.2750001	-2.273	2.2750001	-2.273	0.19076923	0.12450506	0.89937133	0.58171713	0.073284246	0.10062868	0.41828287	0.027344434	297.51083	192.43124	24.242331	33.287834	138.36742	9.0455017	0.19076923	0.12450506	21.240376	8.6257086	4.6944447	15.32834	6.1436763	3.3124883	3.3632984	48.315929	21.98407	9.5835276	4	0	0	1	16	33.945694	0	0	17.742489	218.09013	49.179329	0	5.8902001	32.897186	28.955841	0	0	1.3584013	50.111546	0	151.19606	0	101.28748	9.8706398	0	128.39157	7.7595162	1.3584013	22.047102	172.21548	2.7567475	31.277687	80.919998	0.91957545	330.79868	441.9072	4.3097601	2.1988478	-246.58629	-1581.4155	20.087049	-8.6439695	8.6439695	-1.67116	57.055943	14.609388	2.0604279	37.511646	0.029193632	-4.3921418	-0.47148383	3.8690138	1.2890526	1.5081846	35.451218	3.8283913	-247.22644	-1582.3372	-31.064859	-8.86551	8.86551	-1.87012	0.31761816	8193.6836	4.4903522	2.8333931	-220.53123	-1527.5737	-14.08391	-8.7920399	8.7920399	-1.88381	622.97766	305.38895	317.58868	565.85522	57.12241	694.75989	721.87909	12.199732	27.119213	0.49020854	0.50979149	0.90830743	0.091692552	1.1152244	1.158756	358.40695	1.2607857	0.036889754	3.9328792	2.509073	0.75537652	322.3125
0	O=C1N2C=CC=CC2=Cc2c(C)c(C)c(C)c(C)c12	221	8	0.375	0.60000002	5	2.7377052	8.2424345	604	38	6	36	47.143562	1.3095434	17	4	0.10526316	6	38	4	4	0.10526316	28	0	11.742213	10.886751	6.5255618	5.6160254	0	251.32899	19	0	17	0	0	0	1	1	0	0	21	13.731687	12.154336	9.0197449	7.3674793	0	0.51875818	5.3923173	106	1.8864975	1.0454432	-1.0454432	0.25226024	0.27132699	67.93055	30.235022	0	0	0	12.949531	0	122.79812	12.254904	0	0	0	13.566921	0	0.89790958	0.57219827	0.052233692	0.10209039	0.42780173	0.049856696	233.2186	148.61995	13.566921	26.516451	111.1151	12.949531	1.0470001	-1.046	1.0470001	-1.046	0.25214899	0.27151051	0.89790958	0.57219827	0.052233692	0.10209039	0.42780173	0.049856696	233.2186	148.61995	13.566921	26.516451	111.1151	12.949531	0.25214899	0.27151051	13.959184	5.0800781	2.0860119	9.8141584	3.4950111	1.4109188	1.8052944	43.157482	21.522518	7.6522999	1	0	0	0	15	13.566921	0	0	0	214.41852	19.649082	0	3.8004799	0	8.3830976	0	0	42.975666	2.7567475	0	70.143913	17.643185	133.30406	7.7816501	23.862217	3.1243138	0	21.870197	0	70.143913	22.901968	133.30406	20.309999	0.67711663	259.73505	371.17535	3.6789999	2.2950873	-127.36163	-877.01361	21.82608	-7.74154	7.74154	-0.52187002	79.877609	8.7969885	-0.82271409	60.128433	0.000217119	-2.5967162	2.2169302	9.0180559	5.422368	-0.28301582	60.951149	2.0373662	-127.57545	-870.52148	28.876829	-7.90522	7.90522	-0.68068999	0.52895319	2558.9817	3.1908934	2.4190481	-118.47169	-860.87561	1.37279	-7.8530598	7.8530598	-0.70892	473.2139	288.60245	184.61145	443.53671	29.677177	302.16675	193.10358	103.991	109.06319	0.60987735	0.39012262	0.9372859	0.062714085	0.63854158	0.40806827	267.55267	0.94114184	0.017975986	3.1451368	2.0505028	0.4216828	267.04688
0	S1c2[nH0]c3ccccc3[nH0]2C(=O)C1=Cc1ccc(OC)c(OC)c1	221	13	0.46153846	0.85714287	7	3.4206116	8.854723	1383	40	15	38	64.304741	1.69223	14	5	0.12195122	16	41	2	6	0.14634146	23	0	13.962719	10.618802	8.164382	4.3927345	0	338.38699	24	0	18	0	0	0	2	3	0	1	27	16.681435	12.275657	11.70704	6.2659864	0	0.44886449	5.7548876	132	1.3580471	1.8246011	-1.8246011	0.1488736	0.18926939	49.995316	77.29911	16.917038	13.166624	0	12.949531	0	83.243675	36.764713	0	0	5.6825762	13.566921	5.0075121	0.88173121	0.45857787	0.077105999	0.1182688	0.54142213	0.041162804	277.38647	144.2654	24.25701	37.206539	170.32762	12.949531	1.826	-1.825	1.826	-1.825	0.14895947	0.18904109	0.88173121	0.45857787	0.077105999	0.1182688	0.54142213	0.041162804	277.38647	144.2654	24.25701	37.206539	170.32762	12.949531	0.14895947	0.18904109	17.415638	7.3188691	3.2410715	12.864297	5.3293228	2.3357732	2.8565829	48.521103	25.674898	9.4088192	2	0	0	0	13	19.249496	0	0	0	223.93857	61.439808	0	3.6125	21.999775	23.943405	0	0	27.047791	73.011551	0	127.79057	17.643185	42.706398	9.3740501	23.862217	40.684399	0.69307917	15.223166	4.2882738	123.50229	22.901968	102.98727	53.349998	0.78884649	314.59302	428.96432	3.8477399	4.058351	-176.19464	-1194.4631	31.602249	-8.4935503	8.4935503	-1.05449	79.718399	29.055117	-0.37255457	41.120594	0.02448795	-2.4396501	0.15569532	4.3714066	0.58007121	4.9910975	41.493149	4.5830917	-178.08098	-1191.0603	-17.549431	-8.7964602	8.7964602	-0.95653999	0.55173159	6051.3174	4.2288098	4.189467	-162.05501	-1167.022	5.3297601	-8.8133202	8.8133202	-1.14713	571.96771	360.84482	211.12292	516.07074	55.897015	658.90265	385.29935	149.72189	273.6033	0.63088316	0.36911684	0.90227246	0.097727567	1.1519927	0.67363822	337.98364	1.0942736	0.055568334	4.3752565	1.665611	1.0313765	309.23438
0	O=C(C=C1Nc2ccccc2NC1=CC(=O)CC(C)(C)C)CC(C)(C)C	221	11	0.45454547	0.83333331	6	3.3616917	9.1328201	1713	35	6	56	75.897659	1.3553154	30	12	0.21052632	6	57	4	14	0.24561404	47	0	16.694811	14.878315	9.054513	7.6462646	0	354.49399	26	0	22	0	0	0	2	2	0	0	27	19.53517	16.120956	11.927453	9.13976	0	0.40176207	5.7548876	134	2.0165412	1.720974	-1.720974	0.091883563	0.17002541	162.54913	25.592316	17.238026	16.917038	0	0	0	24.509808	136.99588	0	0	0	27.407623	0	0.93334883	0.45940855	0.066651188	0.066651188	0.54059148	0	383.80219	188.9133	27.407623	27.407623	222.29651	0	1.73	-1.724	1.73	-1.724	0.091329478	0.1699536	0.93334883	0.45940855	0.066651188	0.066651188	0.54059148	0	383.80219	188.9133	27.407623	27.407623	222.29651	0	0.091329478	0.1699536	22.29081	9	7.8810234	17.640604	7.0514193	6.130548	4.7842808	62.52779	36.032211	10.554183	2	0	0	2	16	27.133842	0	0	11.365152	302.91864	43.715244	0	5.3024001	0	47.396725	47.724434	0	0	5.513495	0	105.85911	37.736813	205.46959	10.80114	47.724434	0	0	5.513495	41.534996	143.59592	11.375222	199.95609	58.200001	0.67016	411.20981	528.96918	5.0780001	0.59663975	-185.81216	-1502.4568	-53.335159	-8.2055302	8.2055302	-0.87282997	91.634254	13.807901	-1.8539038	57.448738	0.030357728	1.2264287	0.45740011	7.8089924	2.7776341	12.080863	59.302643	1.0712694	-186.27444	-1482.2539	-17.45739	-8.3503504	8.3503504	-0.87226999	0.93117088	6517.3687	4.2877722	1.242689	-172.67284	-1478.9321	-69.126572	-8.1304903	8.1304903	-1.00896	665.97357	454.8548	197.59875	633.2171	32.756447	786.8988	340.66028	257.25604	446.23853	0.68299228	0.29670662	0.95081419	0.049185805	1.1815766	0.51152217	419.80734	0.94519919	0.065857463	3.9312809	2.7279198	1.0088732	375.04688
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[O-][N+](C)(C)C1CC=CCC([N+]([O-])(C)C)CC=CC1	221	9	0.55555558	1.25	4	2.8778024	8.8917732	1027	51	6	63	109.10966	1.7318994	29	10	0.15873016	6	63	5	10	0.15873016	52	0	19.396498	13.447229	10.247626	5.5873537	0	483.478	34	0	20	0	0	0	5	9	0	0	34	26.26722	14.53517	15.551455	6.932653	0	0.32275695	6.0874629	166	0.0000000159	4.2249255	-4.2249255	0.074247323	0.14997129	68.928345	221.1483	0	0	18.782692	6.6995511	13.399102	0	49.019615	0	0	0	101.79314	41.698589	0.65027076	0.36917099	0.27516812	0.34972924	0.63082904	0.074561134	339.09625	192.51135	143.49173	182.37308	328.95801	38.881344	4.223	-4.223	4.223	-4.223	0.074354723	0.15013024	0.65027076	0.36917099	0.27516812	0.34972924	0.63082904	0.074561134	339.09625	192.51135	143.49173	182.37308	328.95801	38.881344	0.074354723	0.15013024	32.029411	14.074136	10.886146	25.795149	11.256179	8.6640196	8.5398474	67.254997	40.027004	11.710747	3	0	0	1	19	33.931049	0	0	0	319.16599	130.35031	13.566921	3.6752	25.385227	21.256849	7.9639373	206.47729	0	131.58875	0	105.85911	75.473625	13.513671	12.33448	21.256849	25.385227	206.47729	13.207365	8.2702427	181.33273	0	131.58875	191.83	0.81653607	521.46936	592.10852	2.813	8.7035303	-297.55954	-2563.5715	76.472221	-9.1135902	9.1135902	-1.93463	71.595764	26.651718	-37.62249	32.522034	0.069026455	-4.7076273	3.4280322	12.089538	6.7707524	-3.1645803	70.144524	9.459013	-298.46948	-2515.0725	173.59146	-9.01612	9.01612	-1.96172	2.7161052	9987.0488	4.5449615	9.1505165	-271.3522	-2515.4927	-4.6091299	-9.8276901	9.8276901	-1.9292001	689.01593	417.78998	271.22595	423.39105	265.62485	1764.3271	1145.3871	146.56404	618.93994	0.60635751	0.39364249	0.61448663	0.3855134	2.5606477	1.6623522	496.10007	1.0998291	0.15241988	3.9654472	1.845675	1.5481498	439.59375
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C)c1ccc(OC)cc1	221	18	0.5	1	9	3.7975585	10.221509	4579	69	17	62	103.08762	1.6627036	24	12	0.18181819	17	66	5	12	0.18181819	44	0	21.127201	16.48061	11.904392	7.7992001	0	516.51001	38	0	27	0	0	0	4	7	0	0	42	27.137098	18.446865	18.260458	10.127793	0	0.32014427	6.3923173	208	1.3262495	3.2214787	-3.2214787	0.097705171	0.10799721	67.65152	105.43241	6.6995511	11.60448	21.408051	12.949531	14.708499	129.77246	26.718348	10.885262	9.4210396	5.9023595	54.267685	5.0075121	0.76319063	0.50157601	0.13510299	0.23680937	0.49842399	0.10170639	368.18506	241.97466	65.177551	114.24364	240.45404	49.066082	3.221	-3.2219999	3.221	-3.2219999	0.097795717	0.10800745	0.76319063	0.50157601	0.13510299	0.23680937	0.49842399	0.10170639	368.18506	241.97466	65.177551	114.24364	240.45404	49.066082	0.097795717	0.10800745	29.490931	12.474505	5.5999999	21.389088	8.9632797	3.9975159	5.0451674	73.537033	39.776966	13.610168	6	0	0	0	17	74.573982	0	0	0	287.49435	101.93223	0	2.8015399	14.124202	45.146969	76.411736	20.926258	64.019875	54.78373	0	143.90222	0	107.97822	13.461	117.66752	48.839329	7.53511	23.596722	5.513495	141.14548	47.633648	135.36191	129.39	0.79200077	482.42871	652.15845	2.451	6.7886715	-297.03873	-2517.7368	-0.94406003	-8.86901	8.86901	-0.86510998	125.58574	47.398483	-7.1249471	55.296341	0.34781161	-2.3402872	0.79146266	7.3652368	0.983181	14.386401	62.421288	6.056601	-297.92773	-2488.0566	-87.606148	-9.4788504	9.4788504	-0.74331999	0.62643719	14719.313	5.3383179	6.635808	-271.79617	-2473.8533	-68.78685	-8.9092398	8.9092398	-1.01157	807.24561	483.7674	323.47824	664.4953	142.75034	1558.2147	1042.2469	160.28912	515.96783	0.59928149	0.40071848	0.82316369	0.1768363	1.9302857	1.2911149	509.59851	1.1181004	0.063545555	5.2065406	2.7687376	1.3124775	461.95312
0	s1c([nH0][nH0]c1C(F)(F)F)N1C(=O)CCC1=O	221	7	0.42857143	0.75	4	2.7353163	7.7032781	424	22	5	20	47.277302	2.3638651	4	2	0.095238097	5	21	2	2	0.095238097	14	0	8.4309893	3.9142137	4.9750805	1.4571068	0	251.188	16	0	7	0	3	0	3	2	0	1	17	11.922285	4.2236147	7.3928652	1.6051717	0	0.56510133	5.0874629	86	1.9920462	1.5811688	-1.5811688	0.26946008	0.17216155	34.464172	0	21.842237	0	45.659679	0	9.0455017	0	0	9.4210396	45.146946	0	27.133842	0	0.575333	0.42395505	0.14079893	0.42466697	0.57604492	0.28386804	110.8744	81.701828	27.133842	81.83902	111.01159	54.705181	1.584	-1.58	1.584	-1.58	0.26893941	0.17215189	0.575333	0.42395505	0.14079893	0.42466697	0.57604492	0.28386804	110.8744	81.701828	27.133842	81.83902	111.01159	54.705181	0.26893941	0.17215189	12.456747	4.3491125	2.4882812	10.116693	3.4791703	1.9680607	2.199856	24.462172	15.477828	4.9209251	4	0	0	0	7	45.975922	0	0	0	96.149017	47.741299	0	1.5218	3.1243138	43.843582	47.724434	0	0.92957383	0	7.7595162	0	37.736813	76.658775	4.6754999	47.724434	78.206352	10.88383	0.92957383	0.50074643	37.736813	10.517568	31.277687	63.16	1.10524	192.71342	227.27008	0.98975998	7.9789305	-167.45837	-784.80157	-144.27708	-10.14462	10.14462	-1.48379	16.251637	9.4709959	-5.5837092	3.4984734	0.017521461	-5.0129666	0.262968	0.253319	0.14773409	2.7483587	9.0821829	7.9642868	-168.4411	-787.10547	-175.54932	-10.57556	10.57556	-1.66825	1.0826106	2310.687	3.0329909	7.2391505	-150.52432	-745.63452	-153.02158	-10.21802	10.21802	-1.81759	377.50781	180.08543	197.42238	257.84515	119.66267	285.25531	311.92737	17.336954	26.672047	0.47703761	0.52296239	0.68301934	0.31698066	0.75562757	0.82628053	201.00371	1.4557667	0.030605514	3.0363486	1.1798136	0.53119189	172.54688
0	O=[N+]([O-])c1ccc(NN=C2Cc3ccc(OC)cc32)c([N+](=O)[O-])c1	221	13	0.46153846	0.85714287	7	3.4861398	8.8594198	1461	36	12	36	64.88475	1.8023542	12	6	0.15789473	12	38	3	7	0.18421052	23	0	12.55409	8.6712084	6.9202709	4.4331746	0	328.284	24	0	15	0	0	0	4	5	0	0	26	17.26722	9.9911995	11.490402	6.0824828	0	0.43739632	5.7004399	126	1.4934946	1.9265791	-1.9265791	0.15405388	0.18057546	56.693188	73.857513	6.6995511	8.6190128	0	13.399102	0	38.973251	12.254904	0	13.296394	0	67.862099	2.503756	0.71523899	0.45856324	0.23921046	0.28476104	0.54143673	0.045550577	210.39381	134.8904	70.365852	83.764954	159.26837	13.399102	1.927	-1.924	1.927	-1.924	0.15412559	0.18087319	0.71523899	0.45856324	0.23921046	0.28476104	0.54143673	0.045550577	210.39381	134.8904	70.365852	83.764954	159.26837	13.399102	0.15412559	0.18087319	18.781065	8.1314831	4.2332363	13.289061	5.6596274	2.9115565	3.1337972	42.811516	18.206484	8.2101479	1	0	0	1	12	9.4210396	0	0	9.4210396	158.79105	105.62257	0	2.8838699	10.999887	34.816208	0	101.87002	6.37115	70.915283	0	105.85911	0	13.513671	8.6608496	14.171232	27.662895	101.87002	11.614578	26.158472	124.72751	2.7567475	35.383869	125.26	0.84909588	294.15878	386.62772	3.5350001	9.2776499	-195.36807	-1219.0281	106.04105	-9.24265	9.24265	-1.6387399	94.454605	41.012028	-9.6929827	45.419144	0.00049976	-11.440935	-1.4008622	5.9494963	2.4583676	3.4743054	55.112125	8.5665998	-195.84178	-1212.2565	104.77094	-9.2798901	9.2798901	-1.73349	1.1565011	6850.8579	4.5682263	8.6685505	-176.50412	-1188.8761	68.819008	-9.2909803	9.2909803	-1.68897	548.72778	315.91904	232.80876	379.86621	168.8616	608.776	447.92407	83.110283	160.85194	0.57572997	0.42427003	0.69226706	0.30773291	1.1094316	0.81629556	316.42163	1.1562476	0.004641757	4.4150152	1.7726276	0.30079693	283.92188
0	S1c2[nH0]c3ccccc3[nH0]c2SC1=C(C#N)C#N	221	9	0.44444445	0.80000001	5	2.987628	8.0348072	596	28	10	22	37.087944	1.6858157	4	2	0.083333336	11	24	1	3	0.125	10	2	10.547745	6.309401	6.6184807	2.8273504	0	268.32401	18	0	12	0	0	0	4	0	0	2	20	12.53517	7.7067423	8.8131933	4.1329932	0	0.53921634	5.321928	96	1.6388179	1.1556391	-1.1556391	0.12847476	0.20412834	0	36.621311	60.158779	0	0	0	0	24.509808	64.031044	0	35.484978	11.365152	0	0	0.95104837	0.58315182	0.04895163	0.04895163	0.41684818	0	220.80592	135.39098	11.365152	11.365152	96.78009	0	1.1569999	-1.156	1.1569999	-1.156	0.12791702	0.20415226	0.95104837	0.58315182	0.04895163	0.04895163	0.41684818	0	220.80592	135.39098	11.365152	11.365152	96.78009	0	0.12791702	0.20415226	13.005	5.5510206	2.5246549	9.7235594	4.073143	1.8268402	2.2003026	33.987171	12.892828	7.237659	4	0	0	0	10	46.850132	0	0	0	151.72343	30.750328	0	2.630368	0	33.57106	0	95.322205	0	5.429388	0	74.861008	0	64.439079	6.9506001	0	95.689774	2.243813	36.389069	4.2882738	70.572739	0	64.439079	73.360001	0.87281811	232.17107	307.42258	2.84253	6.2702436	-121.62828	-677.27814	160.72942	-8.8785601	8.8785601	-1.80768	40.186222	5.60671	1.395877	31.286112	0.000508738	-2.6053622	-0.67568392	3.9571636	0.20093776	0.011409864	29.890236	5.9323425	-124.60458	-680.72174	133.42348	-9.4099102	9.4099102	-1.71984	0.59270293	3185.9526	3.4457986	6.5548077	-108.42189	-649.03601	172.06552	-9.3133497	9.3133497	-1.93818	447.52252	175.58191	271.94061	421.97644	25.546091	203.14827	314.36334	96.358711	111.21509	0.39234206	0.60765797	0.94291663	0.057083365	0.45393977	0.7024526	244.63118	1.1480637	0.0001043	3.6200495	1.400736	0.036970545	233.71875
0	s1cccc1C(=O)C(=NNc1[nH][nH0]c(c1)c1ccc(C)cc1)C(=O)C(F)(F)F	221	14	0.5	1	7	3.6122112	9.3187256	2200	40	16	41	81.740379	1.9936677	13	8	0.18604651	16	43	3	9	0.20930232	24	0	15.188364	10.118802	8.7931604	5.1040592	1	406.388	28	0	18	0	3	0	4	2	0	1	30	20.31119	11.775657	13.253038	7.057097	0	0.38983503	5.9068904	146	1.5309762	2.4292176	-2.4292176	0.18818477	0.11766358	31.524988	36.557255	11.190562	43.698196	8.458519	8.458519	9.0455017	22.93228	75.737961	14.230966	58.44334	0	31.009195	0	0.83782011	0.5760349	0.088273041	0.1621799	0.42396507	0.073906861	294.31555	202.35374	31.009195	56.971737	148.93353	25.962542	2.4289999	-2.4300001	2.4289999	-2.4300001	0.18814327	0.11769547	0.83782011	0.5760349	0.088273041	0.1621799	0.42396507	0.073906861	294.31555	202.35374	31.009195	56.971737	148.93353	25.962542	0.18814327	0.11769547	22.68	9.8712816	6.016376	16.485392	7.0837474	4.278151	4.1706553	50.923309	23.336691	10.06813	4	0	0	2	17	45.975922	0	0	18.842079	230.98618	41.506702	0	4.2288198	0	56.442722	40.525223	0	28.406193	16.663008	0	145.26062	0	111.81197	9.9529896	47.724434	78.206352	24.422523	4.5439763	26.158472	139.3183	14.131969	64.603706	87.209999	0.88240856	351.28729	460.54404	4.3907599	4.2184124	-242.75438	-1604.8754	-44.516609	-8.8623304	8.8623304	-1.3852201	53.768929	9.4551191	2.7862129	33.738075	0.086924866	-5.8092871	0.63304788	2.7548404	2.2413754	7.1009226	30.95186	5.2050056	-243.79471	-1596.9333	-76.902527	-8.9253397	8.9253397	-1.42383	0.58202833	8881.8398	4.6749935	4.4897223	-219.99535	-1552.9653	-72.15033	-8.8493795	8.8493795	-1.55951	634.84497	311.04132	323.80362	562.88727	71.957718	755.51941	786.84283	12.762306	31.323446	0.48994848	0.51005149	0.88665307	0.11334692	1.1900848	1.2394252	380.21725	1.2208999	0.046156488	4.7573104	1.9176136	1.0220635	332.85938
0	O=C1c2ccccc2N2OC21C(=O)OC	221	7	0.42857143	0.75	4	2.542707	7.5383229	324	26	6	22	37.236729	1.6925787	7	3	0.125	6	24	2	3	0.125	16	0	7.8896079	5.809401	4.4318829	2.5773504	1	205.16899	15	0	10	0	0	0	1	4	0	0	17	10.629392	6.6378284	7.2143793	3.5605135	0	0.61261392	5.0874629	88	1.8622613	1.4209014	-1.4209014	0.22664055	0.22157393	27.206198	36.557255	0	0	8.458519	0	14.708499	24.509808	24.509808	0	0	5.9023595	27.133842	2.503756	0.65766537	0.49308735	0.2072421	0.3423346	0.50691265	0.1350925	112.78307	84.55957	35.539959	58.706974	86.930466	23.167019	1.4220001	-1.421	1.4220001	-1.421	0.22644164	0.22167487	0.65766537	0.49308735	0.2072421	0.3423346	0.50691265	0.1350925	112.78307	84.55957	35.539959	58.706974	86.930466	23.167019	0.22644164	0.22167487	10.173011	3.2455418	1.0413224	7.5058169	2.3374593	0.73519582	1.1696362	26.57555	14.060449	4.9917579	3	0	0	0	7	33.036201	0	0	0	101.10094	32.370327	0	0.50379997	5.7386465	13.433075	46.080868	0	27.047791	35.383869	0	70.572739	0	2.7567475	4.90835	69.943085	0	5.7386465	3.185575	2.7567475	70.572739	13.433075	35.383869	58.91	0.85755885	171.49004	239.24771	0.82700002	5.3070068	-124.03881	-648.02625	-10.67208	-10.50885	10.50885	-1.31426	83.957695	37.271584	5.3040261	22.502701	13.60421	-2.2365808	-15.724991	19.083567	0.14844264	7.2206235	17.198675	4.7512994	-124.43537	-643.1178	-46.460011	-10.25521	10.25521	-1.28973	0.4689185	1385.0305	2.5982072	5.1259155	-113.85972	-628.98474	-39.874371	-10.47494	10.47494	-1.54907	379.19138	198.85699	180.3344	262.21649	116.97488	282.77463	256.25519	18.522596	26.519466	0.52442384	0.47557619	0.69151491	0.30848509	0.74573064	0.67579377	201.06023	1.1662506	0.059891604	2.7864857	1.2305017	0.68193001	175.92188
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1OC)c1c[nH0]ccc1	221	11	0.45454547	0.83333331	6	3.2394912	8.6192293	1050	34	17	35	61.206188	1.7487483	13	4	0.10526316	17	38	0	4	0.10526316	21	0	12.618	8.6961527	7.6650009	3.6100423	0	311.36899	22	0	15	0	0	0	5	1	0	1	25	14.940947	10.120955	10.864505	5.1329932	0	0.47938794	5.643856	120	1.4087856	1.6519318	-1.6519318	0.12607183	0.2103968	62.906567	59.64315	13.741035	11.190562	13.166624	0	0	36.764713	56.52533	18.842079	0	3.8753545	5.6825762	2.503756	0.91143042	0.43600985	0.042345222	0.088569567	0.56399018	0.046224348	259.61343	124.19381	12.061687	25.228312	160.64793	13.166624	1.653	-1.652	1.653	-1.652	0.12583183	0.21065375	0.91143042	0.43600985	0.042345222	0.088569567	0.56399018	0.046224348	259.61343	124.19381	12.061687	25.228312	160.64793	13.166624	0.12583183	0.21065375	15.5232	6.8571429	3.04	11.786739	5.133038	2.2522311	2.7500811	44.270309	22.367691	8.5926476	3	0	0	1	13	24.524654	0	0	9.4210396	203.96172	35.319462	0	2.5641999	10.999887	69.776344	0	0	3.185575	36.076946	0	145.80132	2.3471277	37.462971	8.4317703	0	62.888004	0.69307917	10.776131	23.401724	140.28783	0	67.603409	64.860001	0.80000913	284.84174	389.20682	2.3310001	7.1777782	-158.02158	-1066.2926	153.98041	-8.5207396	8.5207396	-0.71600002	67.044731	15.164901	2.1234553	41.075729	0.048856001	-5.3640289	-0.53652239	5.7804189	0.47476572	5.511353	38.952274	6.5930529	-159.81253	-1064.8628	94.966827	-9.0838003	9.0838003	-0.71664	0.68378979	4187.6582	3.6673126	7.0832396	-141.55283	-1036.6171	125.96362	-8.97649	8.97649	-0.94752002	534.02594	324.3942	209.63173	499.96628	34.059639	536.22357	346.31161	114.76245	189.91197	0.60745025	0.39254972	0.936221	0.063779004	1.0041153	0.64849216	313.68835	1.1182725	0.14231226	3.5708206	1.5981506	1.347067	278.4375
0	O1c2ccccc2NC11CCCC1	221	6	0.33333334	0.5	4	2.4236424	7.1018515	222	17	6	26	36.051968	1.3866142	13	0	0	6	28	0	0	0	22	0	7.5460763	6.6378284	4.9427052	4.0344572	0	175.231	13	0	11	0	0	0	1	1	0	0	15	8.7257681	7.3115549	6.3805399	4.8569369	0	0.67461002	4.9068904	74	1.7566872	0.88625425	-0.88625425	0.14725468	0.36250669	40.822639	25.520063	8.6190128	0	0	0	0	59.31506	24.509808	0	0	0	0.13689101	2.503756	0.98364186	0.53563154	0.016358126	0.016358126	0.46436846	0	158.78659	86.465515	2.6406472	2.6406472	74.961716	0	0.88800001	-0.884	0.88800001	-0.884	0.14752252	0.36312217	0.98364186	0.53563154	0.016358126	0.016358126	0.46436846	0	158.78659	86.465515	2.6406472	2.6406472	74.961716	0	0.14752252	0.36312217	8.3199997	3	1.3333334	6.8371387	2.4213037	1.0597714	1.2734454	29.930309	16.787691	5.1316628	0	0	0	1	9	0	0	0	5.6825762	126.46796	17.661827	0	2.7612	10.999887	18.01075	0	0	0	0	0	70.572739	75.473625	8.0001755	5.1891699	0	10.999887	0	5.2434282	20.767498	146.04636	0	0	21.26	0.70044154	161.42723	250.1722	3.372	2.1681347	-91.674248	-523.41278	-1.40757	-8.0855999	8.0855999	0.66435999	41.504402	17.044683	-1.5978218	15.78509	0.000136075	-1.1628788	0.086905606	2.2470019	0.21143021	6.3405838	17.382914	1.861964	-91.924843	-522.20355	-17.328791	-8.1736803	8.1736803	0.41025001	0.3095327	1145.1271	2.5563562	2.006201	-84.967026	-512.22449	-13.48373	-8.0815601	8.0815601	0.51020002	375.54691	260.82193	114.72497	366.61002	8.9368858	231.60989	101.41687	146.09697	130.19301	0.69451231	0.30548772	0.97620302	0.023796989	0.61672693	0.27005115	205.11969	0.96595895	0.11697651	2.6760645	1.1779037	0.915263	181.40625
0	Clc1ccc(Cl)c(N2C(=O)C3ON=C(C(=O)c4sccc4)C3C2=O)c1	221	11	0.45454547	0.83333331	6	3.2514424	9.0115585	1399	43	11	33	66.465004	2.014091	8	3	0.083333336	11	36	4	3	0.083333336	21	0	14.638754	8.6188021	8.771183	4.3927345	0	395.22198	25	0	16	2	0	0	2	4	0	1	28	17.714813	10.016144	11.986071	5.8745747	0	0.43513325	5.8073549	140	1.5213833	1.9804254	-1.9804254	0.13485909	0.14453849	13.050518	36.811615	6.6995511	33.124065	12.949531	12.949531	0	40.949314	83.673698	25.116228	0	5.9023595	40.700764	0	0.76756698	0.62944937	0.14940386	0.23243305	0.37055063	0.083029196	239.42499	196.34236	46.603123	72.502182	115.58481	25.899061	1.98	-1.98	1.98	-1.98	0.13484849	0.14444445	0.76756698	0.62944937	0.14940386	0.23243305	0.37055063	0.083029196	239.42499	196.34236	46.603123	72.502182	115.58481	25.899061	0.13484849	0.14444445	18.367348	7.197279	3.1217415	15.702705	6.110765	2.6367855	3.8382215	46.162346	18.635656	9.4347391	4	0	0	0	14	51.586025	0	0	0	199.6427	53.659042	0	3.2346001	3.1243138	18.961926	65.411842	0	29.631414	19.399862	0	111.03314	0	112.33173	9.4082499	82.805412	19.399862	7.53511	7.8270507	9.7579603	104.03193	18.961926	109.57497	76.040001	0.95375007	311.92719	414.38739	2.8169999	3.8162267	-207.70641	-1342.9441	43.744091	-9.6296797	9.6296797	-1.10654	84.274727	37.288151	-5.0326428	21.485142	0.86393404	-4.3988781	-0.75529408	4.2276754	0.31422657	21.165123	26.517784	3.8491664	-207.91568	-1333.0333	-8.8082199	-10.06135	10.06135	-1.07445	0.46997777	6550.8516	4.0712552	3.8136473	-187.8685	-1309.9589	11.74496	-9.3293104	9.3293104	-1.3647	562.26636	211.04465	351.22171	445.15988	117.10648	417.86841	695.41901	140.17708	277.5506	0.37534639	0.62465364	0.79172421	0.20827579	0.74318582	1.2368141	336.59097	1.2850789	0.11385553	3.6487556	1.5369598	1.2311808	307.54688
0	O=C1NCC(=O)N1	221	4	0.5	1	2	1.7170408	5.2595143	41	4	0	11	21.298861	1.93626	4	0	0	0	11	2	0	0	9	0	3.5236034	1.7071068	1.865355	0.35355338	0	100.077	7	0	3	0	0	0	2	2	0	0	7	5.276021	1.8618073	3.2876937	0.40824831	0	0.86312056	3.8073549	32	2.317549	1.1245451	-1.1245451	0.28723875	0.29273826	0	21.723097	0	17.238026	12.949531	0	17.440542	0	0	0	0	13.566921	13.703812	0.13689101	0.40266225	0.2832571	0.2832571	0.59733778	0.71674287	0.31408066	38.961124	27.407623	27.407623	57.797699	69.351196	30.390074	1.126	-1.124	1.126	-1.124	0.28685611	0.29270461	0.40266225	0.2832571	0.2832571	0.59733778	0.71674287	0.31408066	38.961124	27.407623	27.407623	57.797699	69.351196	30.390074	0.28685611	0.29270461	5.1428571	1.8518518	1.1851852	3.8086531	1.2906667	0.77066666	0.70224309	11.751172	7.6088281	2.2080948	2	0	0	2	1	27.133842	0	0	11.365152	20.299505	30.390074	0	-1.1742001	36.0215	10.088739	23.862217	18.439579	0	0	0	0	0	23.862217	2.15414	47.724434	0	36.0215	0	0	0	28.528318	0	58.200001	0.9247601	96.75882	108.21941	-1.314	2.5703831	-64.773109	-225.15509	-55.924881	-10.70349	10.70349	0.35789999	2.1523318	6.2231164	-6.8011451	-6.9273901	0.0000526	-5.9776101	0.18289244	0.37963432	0.27782768	2.2940259	-0.12624486	2.5201337	-65.026413	-225.93427	-76.514641	-10.97237	10.97237	0.31521001	0.40790439	289.75623	1.7015678	2.4982643	-57.65303	-215.48312	-76.989967	-10.22824	10.22824	0.17209999	237.06451	153.65443	83.41008	113.15112	123.9134	173.01489	93.75293	70.244347	79.261955	0.6481545	0.3518455	0.47730094	0.52269906	0.72982198	0.39547434	105.07779	1.2355185	0.089560658	1.297299	1.229885	0.38823864	81
0	Sc1[nH0][nH0]c([nH0]1N=Cc1ccc2OCOc2c1)C(F)(F)F	221	10	0.5	1	5	3.2195172	8.4752741	969	30	11	28	62.145817	2.2194934	7	4	0.13333334	11	30	1	5	0.16666667	18	0	11.097393	6.0165076	6.0527005	2.2767091	1	316.263	21	0	11	0	3	0	4	2	0	1	23	15.03517	6.9222851	9.9485083	3.16325	0	0.48250595	5.523562	114	1.5220823	1.9198524	-1.9198524	0.23655605	0.16410182	0	42.33823	24.698135	21.201273	13.166624	11.190562	9.0455017	26.718348	12.254904	45.205067	45.146946	0	0	5.0075121	0.84994441	0.52479255	0.01956265	0.15005562	0.47520745	0.13049296	217.56291	134.33278	5.0075121	38.410202	121.64033	33.402691	1.919	-1.919	1.919	-1.919	0.23658155	0.16414799	0.84994441	0.52479255	0.01956265	0.15005562	0.47520745	0.13049296	217.56291	134.33278	5.0075121	38.410202	121.64033	33.402691	0.23658155	0.16414799	15.879017	6.2456746	3.5045972	12.562866	4.8792524	2.7113543	2.9189239	34.602551	20.673449	6.9417305	3	0	0	0	11	28.263119	0	0	0	174.3979	46.281738	0	2.28	21.999775	35.102585	17.214357	22.984112	5.513495	63.463196	7.7595162	52.929554	0	55.367195	6.7951002	0	118.64571	8.4525948	16.000351	0	52.929554	22.984112	63.321468	100.33	0.98854172	255.97311	319.92883	3.14376	6.5827985	-200.30588	-1108.5833	-59.033569	-9.3048401	9.3048401	-1.40698	48.963612	9.9052992	4.7481775	27.599607	0.11115782	-2.3544226	0.7323271	2.1478717	0.29880291	8.4673471	22.851431	7.0415764	-201.35748	-1110.6224	-117.08077	-9.4708595	9.4708595	-1.49668	0.67864561	4448.3574	3.7503831	6.932404	-180.02435	-1069.1101	-88.816689	-9.5187101	9.5187101	-1.66254	485.45309	204.42421	281.0289	430.85242	54.600689	392.29007	539.29443	76.604683	147.00439	0.42109981	0.57890022	0.88752633	0.11247367	0.80809051	1.1109095	269.94955	1.3531777	0.067898922	3.3960364	1.647607	0.88491952	233.71875
0	S=C1N=NC(N1N=Cc1ccccc1O)=C1=CC(OC)=C(OC)C(OC)=C1	221	13	0.46153846	0.85714287	7	3.4638205	9.2287312	1880	44	6	44	79.669472	1.8106698	17	9	0.19565217	6	46	7	11	0.23913044	33	0	15.72701	11.041451	8.2464485	4.0207257	0	385.42398	27	0	18	0	0	0	4	4	0	1	29	19.38854	12.568549	13.083249	5.6910715	0	0.40063059	5.8579812	138	1.6346799	2.2726941	-2.2726941	0.095630288	0.15804847	101.71132	93.450607	69.926697	11.190562	10.324173	0	0	12.254904	36.764713	21.050619	9.4210396	0	0	15.278809	0.93286639	0.2484968	0.040062591	0.06713362	0.75150317	0.027071033	355.77045	94.770081	15.278809	25.602982	286.60336	10.324173	2.2720001	-2.273	2.2720001	-2.273	0.095510565	0.15794104	0.93286639	0.2484968	0.040062591	0.06713362	0.75150317	0.027071033	355.77045	94.770081	15.278809	25.602982	286.60336	10.324173	0.095510565	0.15794104	21.702734	10.15625	4.9507437	16.537956	7.6526413	3.6992097	4.6873722	53.523479	28.772518	10.279827	5	0	0	1	12	59.647629	0	0	0	226.54285	65.70253	13.566921	3.0888	25.385227	3.2863133	50.21402	0	3.185575	176.15918	0	105.85911	0	50.435455	10.27268	32.999664	78.376038	0	28.447561	0	105.85911	0.28452146	168.55798	120.33	0.80436081	381.37344	479.16803	4.70748	6.9934998	-209.71555	-1525.4806	60.49107	-8.8354397	8.2888603	-5.3843198	139.72943	57.325516	5.7842455	65.578087	0.13113417	-6.0260916	-1.3004042	8.3175821	0.4639172	9.6775208	59.793839	6.9915318	-211.78363	-1517.4819	-1.93629	-9.2463999	8.5571203	-5.4836898	1.0813178	6718.583	4.1751246	7.7479973	-190.73697	-1492.1487	40.548061	-9.0993996	8.7412596	-5.7793102	635.23749	482.62741	152.61005	573.70844	61.529011	1096.5295	346.88263	330.01736	749.64685	0.75975907	0.24024095	0.90314013	0.096859857	1.7261726	0.54606766	390.53278	1.1100821	0.070014037	3.7856658	2.3276665	1.0016935	347.20312
0	O=C1CC2C(C3CCC(C(C)CCC(=O)O)C13C)C(O)CC1CC(O)CCC12C	221.2	14	0.5	1	7	3.4170749	9.4327879	2045	60	0	67	85.357986	1.2739998	38	10	0.14285715	0	70	2	10	0.14285715	68	0	18.1409	15.982763	11.698532	10.550279	0	406.56299	29	0	24	0	0	0	0	5	0	0	32	21.137465	16.137465	13.585095	10.698344	0	0.38828552	6	166	1.5994759	2.2821846	-2.2821846	0.11374915	0.17166737	158.16037	18.34063	8.458519	0	30.972517	14.708499	0	60.909191	56.243034	0	0	0	27.133842	23.30262	0.75863779	0.42083475	0.12665184	0.2413622	0.57916528	0.11471036	302.11172	167.58868	50.436462	96.117477	230.64053	45.681019	2.2809999	-2.2809999	2.2809999	-2.2809999	0.11398509	0.17185445	0.75863779	0.42083475	0.12665184	0.2413622	0.57916528	0.11471036	302.11172	167.58868	50.436462	96.117477	230.64053	45.681019	0.11398509	0.17185445	22.203125	7.8477507	3.4565377	20.821859	7.3420625	3.2281563	5.271565	71.588135	43.457867	11.032384	5	0	0	4	22	13.566921	0	0	0	260.67007	23.167019	54.267685	3.6568999	50.770454	13.433075	60.661732	25.385227	26.464777	0	0	0	169.81564	99.978043	10.90374	47.724434	50.770454	51.850002	12.937299	0	169.81564	13.433075	99.978043	94.830002	0.71010864	398.22922	572.53632	3.2880001	3.6039765	-225.53957	-2054.5146	-261.07932	-9.4481802	9.4481802	0.4903	422.33569	218.91393	-1.6682405	104.67541	0.39226624	-8.7089911	-1.1619558	74.935211	0.22733544	26.326399	105.99454	3.5722201	-226.29744	-2009.7408	-187.80139	-9.8410501	9.8410501	0.17519	0.59076959	7622.2144	4.3298879	3.9657581	-212.50674	-2027.5089	-251.41982	-9.6903296	9.6903296	0.32646	643.22986	456.12671	187.10316	444.2023	199.02756	1040.425	426.78232	269.02353	613.6427	0.70911926	0.29088071	0.69058096	0.30941904	1.6175011	0.66349894	434.07721	0.98841524	0.1520104	3.7150908	1.8962616	1.4484586	411.32812
0	O=[N+]([O-])c1ccc(NN=C2CCC=C2C)c([N+](=O)[O-])c1	221.5	10	0.5	1	5	3.1892989	8.3440504	854	28	6	32	57.960899	1.8112781	12	5	0.15151516	6	33	4	6	0.18181819	23	0	10.698249	7.2236147	5.9132347	4.0385108	0	276.25198	20	0	12	0	0	0	4	4	0	0	21	14.698306	8.1293917	9.4860706	5.1935067	0	0.48464775	5.3923173	100	1.8681402	1.6211898	-1.6211898	0.18307355	0.15934424	42.112606	44.072067	6.6995511	8.6190128	0	13.399102	0	50.613747	12.254904	0	13.296394	0	67.862099	0	0.68616474	0.5562408	0.26208717	0.31383526	0.4437592	0.051748075	177.66829	144.02715	67.862099	81.2612	114.90234	13.399102	1.622	-1.619	1.622	-1.619	0.18310727	0.15935762	0.68616474	0.5562408	0.26208717	0.31383526	0.4437592	0.051748075	177.66829	144.02715	67.862099	81.2612	114.90234	13.399102	0.18310727	0.15935762	16.371881	7.3198571	4.25	11.755104	5.1557903	2.9516194	3.0303426	36.729515	16.290483	6.896358	1	0	0	1	10	9.4210396	0	0	9.4210396	134.52402	94.660301	0	3.0109999	0	34.816208	0	101.87002	0	19.848583	0	70.572739	37.736813	41.596256	7.37995	14.171232	16.663008	101.87002	3.185575	26.158472	108.30955	2.7567475	33.326015	116.03	0.84126151	258.92947	328.37827	2.3599999	8.6269341	-164.91754	-992.21124	79.449821	-9.1212196	9.1212196	-1.5866801	57.034019	21.35886	-9.7821827	29.652462	0.013658877	-8.2715073	0.98857045	3.4632649	2.6581342	1.5572016	39.434643	7.3896127	-165.32506	-985.36346	94.394409	-9.8140001	9.8140001	-1.60663	1.1535438	3809.1555	3.7133136	8.4217129	-148.44826	-966.16107	48.974911	-9.1584501	9.1584501	-1.6226	474.53033	260.67545	213.8549	319.38522	155.14511	422.81558	346.23108	46.820549	76.584496	0.54933357	0.45066643	0.67305547	0.32694456	0.89101905	0.72962898	273.79523	1.1174395	0.013694522	3.4596925	1.7378625	0.40486565	247.21875
0	O=C1C(C=NNC(=O)N)=C(C)C=CC1C(C)C	221.5	9	0.44444445	0.80000001	5	3.0121524	7.8705339	546	24	0	34	53.712429	1.5797774	17	8	0.23529412	0	34	5	9	0.2647059	29	0	10.227812	7.8867512	5.4494553	4.0207257	0	235.287	17	0	12	0	0	0	3	2	0	0	17	12.999636	8.5854216	7.930428	4.7901292	0	0.52255934	5.0874629	80	2.4994316	1.6631445	-1.6631445	0.20063409	0.21082443	49.127785	29.542074	0	34.315559	0	0	17.440542	20.956217	62.005161	0	9.4210396	17.442276	13.566921	6.6511192	0.78845495	0.49926436	0.14458673	0.21154504	0.50073564	0.066958308	205.36784	130.04274	37.660316	55.100857	130.42596	17.440542	1.664	-1.664	1.664	-1.664	0.20072116	0.2109375	0.78845495	0.49926436	0.14458673	0.21154504	0.50073564	0.066958308	205.36784	130.04274	37.660316	55.100857	130.42596	17.440542	0.20072116	0.2109375	15.058824	6.8052931	4.3017831	11.460001	5.0827808	3.165128	3.4263926	37.359482	20.500519	6.5391603	3	0	0	2	10	36.554882	0	0	27.163528	148.976	25.899061	0	1.3681	50.785416	10.517568	41.076572	0	8.8215923	23.034157	0	35.286369	0	123.84026	6.6386099	47.724434	16.663008	26.70982	6.37115	32.897186	35.286369	10.517568	117.1924	84.550003	0.72776073	260.46869	323.30267	1.372	6.0467863	-131.42302	-805.86163	-12.53531	-8.9039402	8.9039402	-0.61931998	34.805756	9.2291622	-1.9324617	20.170218	0.016406192	-10.518165	0.59368187	2.4978762	1.3013324	2.2984121	22.10268	5.4786992	-131.82042	-800.36603	-18.23097	-9.2623901	9.2623901	-0.75870001	1.0221241	2607.938	3.3292749	5.7815962	-119.54229	-785.37482	-21.963551	-9.03652	9.03652	-0.70098001	478.33847	321.06833	157.27013	378.39639	99.94207	534.25769	261.69748	163.79822	272.56021	0.67121583	0.3287842	0.79106414	0.20893589	1.1169031	0.54709691	277.08502	0.97673786	0.087778501	3.1360667	1.8248117	0.92913616	240.89062
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NCc1c[nH0]ccc1)C	221.5	13	0.46153846	0.85714287	7	3.4317417	9.3406868	1979	48	18	47	69.558243	1.4799626	19	6	0.12	18	50	3	7	0.14	29	0	15.409763	13.21266	8.9903879	6.8356042	0	369.42398	28	0	23	0	0	0	3	2	0	0	31	19.509861	15.518297	13.664703	9.6017551	0	0.39893496	5.9541965	148	1.4670007	2.038887	-2.038887	0.13124107	0.17576037	55.196079	101.23927	0	0	10.324173	12.949531	0	69.97583	85.784325	0	0	0	24.932074	7.7675405	0.84796834	0.51188409	0.088816896	0.15203166	0.48811591	0.063214757	312.19553	188.45978	32.699612	55.973316	179.70906	23.273705	2.039	-2.04	2.039	-2.04	0.13143697	0.1754902	0.84796834	0.51188409	0.088816896	0.15203166	0.48811591	0.063214757	312.19553	188.45978	32.699612	55.973316	179.70906	23.273705	0.13143697	0.1754902	21.240376	9.8712816	4.6944447	14.239378	6.5106373	3.060431	3.3109794	58.053066	26.348932	10.926292	4	0	0	1	18	24.932074	0	0	0	270.82602	41.506702	13.566921	4.9565001	3.1243138	24.801062	23.862217	25.385227	6.37115	19.971104	0	233.74718	0	57.279087	11.08338	23.862217	33.57106	28.509541	9.5567245	10.756924	246.94331	8.0155315	33.326015	65.790001	0.71931815	368.16882	513.57526	3.425	2.8661838	-193.63879	-1495.2065	58.140388	-8.8093204	8.8093204	-0.82678998	116.36324	9.8607645	-2.2699351	76.104561	0.17533909	-1.1918834	2.5498784	6.829319	4.2222819	20.843382	78.374496	2.9134903	-193.95549	-1489.8621	38.493549	-8.8434401	8.8434401	-0.79913998	0.35141304	7103.6831	4.3850975	2.4839036	-177.36531	-1465.0928	29.67614	-8.72295	8.72295	-0.92369998	640.64795	402.64368	238.00426	580.38654	60.261375	820.99048	485.52869	164.63942	335.46179	0.62849444	0.37150553	0.90593684	0.09406317	1.2815002	0.75787127	386.18845	1.0265788	0.094469644	4.1200638	2.0576518	1.2663393	359.85938
0	Brc1cccc2c(cccc12)C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	221.5	13	0.46153846	0.85714287	7	3.5429344	9.0921345	1816	42	16	37	69.20916	1.8705178	11	5	0.12820514	17	39	3	6	0.15384616	19	0	14.712098	9.2735023	8.1560392	5.2647429	0	415.203	26	1	17	0	0	0	4	4	0	0	28	18.681435	11.112519	12.469234	7.5075679	0	0.41210872	5.8073549	134	1.4922194	1.8289555	-1.8289555	0.16227672	0.14124307	33.461567	62.964832	6.6995511	8.6190128	0	13.399102	0	72.551735	61.274521	0	3.8753545	9.4210396	67.862099	0	0.73338854	0.63206863	0.22721726	0.26661146	0.3679314	0.0393942	249.44658	214.98474	77.283134	90.682236	125.14407	13.399102	1.829	-1.8279999	1.829	-1.8279999	0.16238381	0.14113785	0.73338854	0.63206863	0.22721726	0.26661146	0.3679314	0.0393942	249.44658	214.98474	77.283134	90.682236	125.14407	13.399102	0.16238381	0.14113785	20.727041	9.4674559	5.0934258	15.61644	7.0463462	3.7577958	4.2322631	47.912724	16.487276	9.7057199	1	0	0	1	17	9.4210396	0	0	9.4210396	223.1347	87.960747	0	4.9380002	0	32.05946	17.214357	101.87002	3.185575	16.663008	0	166.98969	0	54.224335	10.33395	14.171232	16.663008	101.87002	3.185575	34.359505	158.78867	0	63.168449	116.03	0.93935454	340.12881	442.00882	5.8520002	6.7285848	-207.35924	-1327.7852	130.58949	-9.0119104	9.0119104	-1.80118	89.984497	13.790324	-8.5684986	62.254284	0.000433559	-9.2825489	2.1821446	7.9518981	2.4559085	3.8054128	70.822784	6.7267404	-207.43269	-1322.7158	145.21677	-9.22328	9.22328	-1.63051	0.88602489	11724.236	5.3138838	6.6687026	-188.74684	-1299.1707	101.05832	-9.0819702	9.0819702	-1.8224	592.27655	232.22993	360.04663	423.18845	169.08812	424.74857	658.16528	127.81671	233.41672	0.39209712	0.60790288	0.71451157	0.28548846	0.71714562	1.1112465	348.47369	1.2585484	0.00010076	4.3622069	1.8683921	0.04378752	329.90625
0	Cl.Sc1[nH0]ccc([nH0]1)C	221.5	4	1	0	0	1.892153	5.6637831	61	7	6	16	30.738874	1.9211797	7	2	0.13333334	6	15	0	2	0.13333334	9	0	6.6155133	3.1547005	2.7218482	1.1220084	1	162.644	9	0	5	1	0	0	2	0	0	1	8	5.9831276	3.5689142	3.7876937	1.4855986	0	0.71696228	4	36	0.0000000298	0.75135595	-0.75135595	0.24668036	0.30676982	36.241623	8.5307722	15.754461	13.166624	0	0	0	31.002581	0	62.442448	0	11.365152	0	0	0.93633097	0.58715981	0.063669011	0.063669011	0.41284016	0	167.13852	104.81018	11.365152	11.365152	73.693481	0	0.75	-0.74900001	0.75	-0.74900001	0.24666667	0.3070761	0.93633097	0.58715981	0.063669011	0.063669011	0.41284016	0	167.13852	104.81018	11.365152	11.365152	73.693481	0	0.24666667	0.3070761	9	3.9200001	2.8800001	9.3152227	4.0764017	3.0084121	4.2191768	20.747551	12.992449	4.3524041	2	0	0	0	5	11.365152	0	0	0	138.06964	19.866175	0	1.64772	0	33.57106	0	0	2.7567475	46.80019	0	34.85754	0	85.827507	4.0987	0	33.57106	0.69307917	2.7567475	0	34.85754	0	131.93462	64.580002	0.87835848	178.50366	185.16814	1.739	3.669955	-74.532494	-302.14362	14.74719	-9.1343699	9.1343699	-0.56437999	12.779986	1.1714655	-3.1606281	8.7615414	0.001003629	-2.1201923	0.046382636	2.8309548	2.9993784	-0.031361792	11.92217	3.4361112	-75.302437	-299.5434	9.0751801	-9.6551399	9.6551399	-0.66940999	0.51524585	1111.0693	2.6136749	4.2031169	-66.252998	-289.51178	11.73013	-9.4330101	9.4330101	-0.86587	360.06448	160.17288	199.89162	344.31976	15.744729	120.12966	149.71883	39.718739	29.589163	0.44484496	0.55515504	0.95627248	0.043727525	0.33363372	0.41581112	186.19867	1.1174681	0.10516493	2.1683145	1.4552664	0.70316583	145.54688
0	S=C1N=C(N=C2SC(=NN21)C(F)(F)F)c1ccccc1	221.5	10	0.5	1	5	3.0997021	8.34515	793	31	6	25	51.678127	2.0671251	5	2	0.074074075	6	27	4	2	0.074074075	17	0	11.258989	5.8867512	6.5799952	2.4106836	0	314.315	20	0	11	0	3	0	4	0	0	2	22	14.328063	6.9222851	9.4485083	3.4385049	0	0.49991596	5.4594316	110	1.6554377	1.5766259	-1.5766259	0.28064314	0.13982105	2.2085397	21.326929	44.551136	24.357187	8.6756124	0	9.0455017	19.760618	61.274521	0	45.146946	11.365152	0	0	0.8825804	0.55527043	0.045880482	0.11741962	0.44472954	0.071539141	218.62587	137.54724	11.365152	29.086267	110.16491	17.721115	1.576	-1.577	1.576	-1.577	0.28045684	0.13950539	0.8825804	0.55527043	0.045880482	0.11741962	0.44472954	0.071539141	218.62587	137.54724	11.365152	29.086267	110.16491	17.721115	0.28045684	0.13950539	14.917356	5.6528926	3.1224489	11.791823	4.4090538	2.4116118	2.5995393	34.564964	17.115034	7.0947556	4	0	0	0	11	52.170704	0	0	0	145.78304	46.199425	0	2.5562999	0	15.188735	0	0	3.185575	50.234066	0	88.215919	0	122.29191	7.5934	0	98.116196	7.7595162	3.185575	0	88.215919	4.4274273	77.411568	72.410004	0.99771976	247.71214	315.03336	4.00876	4.9293137	-179.77657	-966.40485	18.315849	-9.1143503	9.1143503	-2.1013701	45.788349	11.723671	-0.41630065	29.194204	0.006016782	-0.88489884	0.55228764	2.2178745	0.44998583	2.0942924	29.610504	4.9750118	-182.09184	-972.20477	-26.325939	-9.4768696	9.4768696	-2.10762	0.38641649	4322.5698	3.708416	5.0414596	-161.26588	-923.91809	12.64147	-9.4254799	9.4254799	-2.55053	480.09402	223.74385	256.35019	456.55829	23.535742	352.6203	404.26425	32.606335	51.643932	0.46604171	0.53395826	0.95097679	0.049023192	0.73448175	0.84205222	262.43408	1.3163303	0.006972095	3.6970136	1.4457321	0.30869719	238.78125
0	Nc1[nH0]c[nH0]c2[nH0]([nH0]cc21)Cc1ccc(C)cc1	221.5	10	0.5	1	5	3.0813558	8.0197611	623	26	15	31	45.759014	1.4760972	13	4	0.12121212	16	33	0	4	0.12121212	17	0	10.037413	7.6712084	5.7139158	3.4635956	0	239.282	18	0	13	0	0	0	5	0	0	0	20	12.53517	8.8364992	8.7371836	4.6935067	0	0.53921634	5.321928	96	1.5484186	1.4909371	-1.4909371	0.10947884	0.19191307	12.796158	62.004482	53.930901	11.190562	0	0	0	20.956217	51.228157	0	9.4210396	11.365152	6.6511192	0	0.92478925	0.41588089	0.075210765	0.075210765	0.58411908	0	221.52751	99.621681	18.016272	18.016272	139.9221	0	1.492	-1.493	1.492	-1.493	0.10924933	0.19156061	0.92478925	0.41588089	0.075210765	0.075210765	0.58411908	0	221.52751	99.621681	18.016272	18.016272	139.9221	0	0.10924933	0.19156061	13.005	5.5510206	2.8049672	8.8075132	3.6642334	1.8165777	1.7929324	37.048309	18.171692	6.9282899	3	0	0	1	11	20.786192	0	0	17.742489	164.65758	22.381124	0	2.03162	32.897186	52.010635	0	0	6.37115	0	0	108.8609	0	54.093513	7.02214	0	52.010635	0	6.37115	6.6161942	155.90939	0	33.326015	69.620003	0.73332298	239.54379	326.29825	1.16453	2.1806386	-124.68639	-769.79242	130.53879	-8.87675	8.87675	-0.14047	41.32283	7.8610253	-2.0569587	30.076029	0.003229023	-2.8884003	0.30270466	2.6483107	3.3992212	0.43153197	32.132988	1.8064424	-124.91537	-768.71014	85.394722	-9.2962599	9.2962599	-0.43266001	0.15039481	3033.7275	3.5606828	1.8976778	-110.58585	-746.63324	93.180328	-8.8901796	8.8901796	-0.55181003	474.03214	337.50082	136.53131	435.14172	38.890411	503.55124	203.84123	200.96951	299.70999	0.71197879	0.28802121	0.91795826	0.082041718	1.0622723	0.43001565	266.15036	0.99856859	0.06505046	3.7003026	1.328709	0.94376189	239.625
0	N=1N=C(C)C(=C=2C=CC(=CC=2)c2ccccc2)C=1C	221.5	10	0.5	1	5	3.155431	8.1697893	737	28	6	34	42.883511	1.2612797	15	3	0.083333336	6	36	6	4	0.11111111	24	0	11.09058	10.196153	6.3792644	5.7320509	0	247.321	19	0	17	0	0	0	2	0	0	0	21	13.242276	11.828063	9.2540197	7.9375238	0	0.51875818	5.3923173	100	1.5223532	0.96032631	-0.96032631	0.079573236	0.1593433	25.592316	53.996117	0	0	0	0	0	90.932053	61.274521	2.2085397	18.842079	0	0	0	1	0.68522912	0	0	0.31477085	0	252.84563	173.25719	0	0	79.588432	0	0.95700002	-0.95899999	0.95700002	-0.95899999	0.079414837	0.15954119	1	0.68522912	0	0	0.31477085	0	252.84563	173.25719	0	0	79.588432	0	0.079414837	0.15954119	13.959184	6.1854935	3.0295858	9.3516932	4.0420856	1.9414307	1.9894918	42.121895	17.718105	7.7657709	2	0	0	0	15	18.842079	0	0	0	209.92751	13.399102	0	4.0648999	0	5.513495	0	0	3.185575	38.471943	0	161.97423	0	66.652031	8.1372995	0	33.326015	0	8.3315039	3.185575	158.78867	5.513495	66.652031	24.719999	0.67346877	252.84563	367.23453	4.5450001	8.2631235	-121.11102	-785.33313	147.66464	-9.2919102	8.4745302	-5.6673899	108.74973	52.084194	0.44193599	46.008911	0.0000707	-3.2869558	-1.2864974	7.4717617	3.7628248	4.4712791	45.566978	8.3326426	-121.27589	-779.24963	120.08911	-9.5389204	8.5741796	-5.70996	0.58066452	3645.3569	3.8391895	7.7434545	-111.29429	-770.30878	124.65145	-9.5739002	8.6634798	-5.8196301	487.19122	242.98608	244.20515	487.19122	0	232.53769	234.19273	1.2190654	1.655056	0.4987489	0.5012511	1	0	0.47730267	0.48069981	279.65674	0.9174372	0.007178893	3.6529684	1.8613893	0.30950999	269.57812
0	O=C1OC(OC2OC(=O)c3ccccc32)c2ccccc21	221.5	10	0.5	1	5	3.0879896	8.494812	894	34	12	31	44.751163	1.443586	10	2	0.05882353	12	34	2	2	0.05882353	20	0	10.814744	8.7735023	6.4913564	4.7320509	0	282.25101	21	0	16	0	0	0	0	5	0	0	24	14.396976	10.275657	10.237184	6.6329932	0	0.49641782	5.5849624	118	1.4400545	1.8321489	-1.8321489	0.1619541	0.17095314	4.4170794	47.070938	0	22.309816	0	29.416998	0	24.509808	73.529427	0	0	0	32.141354	2.503756	0.72843438	0.56246209	0.14686406	0.27156565	0.43753791	0.12470157	171.83707	132.68434	34.645111	64.062111	103.21484	29.416998	1.834	-1.831	1.834	-1.831	0.16194111	0.17094484	0.72843438	0.56246209	0.14686406	0.27156565	0.43753791	0.12470157	171.83707	132.68434	34.645111	64.062111	103.21484	29.416998	0.16194111	0.17094484	14.583333	5.8938775	2.592	10.409937	4.1299324	1.7904624	2.0472541	38.837929	18.596069	7.3261542	3	0	0	0	14	29.637598	0	0	0	164.71912	34.424511	0	2.9324	0	15.490929	32.999664	0	60.466732	0	0	141.14548	17.053005	0	7.0503998	80.724098	0	0	29.795305	0	141.14548	15.490929	0	61.830002	0.81080937	235.89917	348.1102	3.3540001	9.3603764	-164.20116	-1012.6282	-115.08865	-10.32888	10.32888	-0.81775999	53.100666	20.708647	-0.53414077	28.679064	0.007764895	-6.1142392	-0.2826322	2.6715829	0.25143754	1.3162409	29.213205	8.9791126	-164.62376	-1008.7313	-134.5769	-10.12245	10.12245	-0.85394001	1.3638871	3470.71	3.5066419	8.6781702	-152.49931	-995.26538	-127.54618	-10.34106	10.34106	-0.82257003	486.52103	254.8219	231.69911	351.62317	134.89786	467.34338	424.24106	23.122801	43.102314	0.52376342	0.47623658	0.72272962	0.27727035	0.96058208	0.87198919	272.91348	1.1301341	0.057259534	3.4185295	1.6626331	0.81801873	249.75
0	S=C1NC2(c3ccccc3NC2=O)C=2CCCCC=2C1C#N	222	9	0.44444445	0.80000001	5	2.8116314	8.6824207	869	45	6	37	59.904659	1.6190449	15	1	0.025	6	40	3	1	0.025	30	1	12.795385	9.7151785	7.9405856	5.9004827	0	309.39301	22	0	17	0	0	0	3	1	0	1	25	15.319627	10.905413	10.680706	7.2406001	0	0.47938794	5.643856	126	1.7269887	1.5672071	-1.5672071	0.1624122	0.20656033	43.031178	41.626434	40.003525	8.6190128	0	12.949531	0	60.152847	36.764713	0	17.742489	0	13.703812	0.13689101	0.90248537	0.46773395	0.050379213	0.097514622	0.53226602	0.047135409	247.9402	128.50075	13.840703	26.790234	146.22969	12.949531	1.569	-1.568	1.569	-1.568	0.1625239	0.20663266	0.90248537	0.46773395	0.050379213	0.097514622	0.53226602	0.047135409	247.9402	128.50075	13.840703	26.790234	146.22969	12.949531	0.1625239	0.20663266	15.5232	5.8171744	2.1832807	12.28439	4.5485206	1.6923137	2.5398092	46.923897	20.476105	8.7022524	3	0	0	2	14	62.69392	0	0	11.365152	155.60162	28.324696	0	2.858484	18.01075	23.982883	23.862217	47.661102	7.5963712	6.37115	0	70.572739	75.473625	47.948776	8.71984	23.862217	31.059357	22.421547	26.158472	20.767498	146.04636	5.9721327	45.192028	97.010002	0.77482212	274.73044	399.30841	0.79100001	7.929565	-152.50993	-1124.73	67.511032	-8.8115902	8.8115902	-0.55552	55.521023	18.481958	4.0508652	35.79874	0.10070715	-6.8835516	-0.80439216	6.2136955	0.59629822	-4.2696881	31.747875	7.2184291	-154.21062	-1118.7936	58.170879	-9.2156601	9.2156601	-0.58882999	1.0201685	3117.5037	3.1743021	8.9047709	-139.1893	-1097.5433	66.524307	-9.0041103	9.0041103	-1.13323	511.90225	349.57391	162.32834	477.21289	34.689354	548.48151	254.53084	187.24557	293.95065	0.68289191	0.31710806	0.93223441	0.067765579	1.0714574	0.49722546	311.59274	1.0848757	0.22703975	2.6697557	1.7602762	1.2721035	285.1875
0	Clc1ccc(c(Cl)c1)C1c2ccc3ccccc3c2NC=2CC(C)(C)CC(=O)C=21	222	11	0.45454547	0.83333331	6	3.1634765	9.4802551	1912	56	16	50	71.857742	1.4371548	21	3	0.055555556	17	54	2	3	0.055555556	35	0	17.86375	14.687716	10.594324	8.7563066	0	422.35498	29	0	25	2	0	0	1	1	0	0	33	20.336134	16.629028	13.838137	11.28959	0	0.39679351	6.044394	168	1.4910173	1.3833262	-1.3833262	0.11698985	0.21130365	82.476234	38.388474	8.6190128	8.458519	0	0	0	39.836739	182.44357	0	0	0	13.703812	0	0.96335155	0.63109785	0.036648422	0.036648422	0.36890215	0	360.22256	235.98413	13.703812	13.703812	137.94225	0	1.387	-1.383	1.387	-1.383	0.11679885	0.21113521	0.96335155	0.63109785	0.036648422	0.036648422	0.36890215	0	360.22256	235.98413	13.703812	13.703812	137.94225	0	0.11679885	0.21113521	20.877869	7.8477507	3.7548106	17.284781	6.4508958	3.0702608	3.8449075	64.264656	25.415346	11.885131	1	0	0	1	24	13.566921	0	0	5.6825762	314.16498	21.857622	0	7.3997998	0	23.698362	23.862217	0	6.37115	5.9423227	4.4107962	170.93581	37.736813	147.70607	12.16037	23.862217	0	0	16.724268	32.914639	196.52547	5.6876111	144.94931	29.1	0.76595789	373.92636	551.40759	6.8649998	5.0155387	-206.59299	-1706.9207	26.90852	-8.0726404	8.0726404	-0.56867999	87.77282	9.8275242	-0.56972075	66.860268	0.13878317	-2.6302459	0.55782157	9.88766	0.16561332	0.50075698	67.429993	4.6906881	-205.12552	-1687.3942	36.909908	-8.2257099	8.2257099	-0.68175	0.47043723	6521.5542	3.9294949	4.6399407	-189.69926	-1676.9823	17.428989	-8.0313997	8.0313997	-0.70006001	626.72217	333.10815	293.61398	604.9303	21.791849	462.02103	406.06812	39.494194	55.952904	0.53150851	0.46849146	0.96522886	0.034771148	0.73720235	0.64792371	410.8432	1.0870117	0.13903545	3.1655583	2.5665321	1.1803563	388.54688
0	O=C1CC2CC3(OCCO3)CCC2(C)C2CC(=O)C3(C)C(CCC3C(C)CCC(=O)O)C12	222	15	0.46666667	0.875	8	3.562995	9.7081604	2716	66	0	70	91.907356	1.3129623	38	8	0.10810811	0	74	3	8	0.10810811	71	0	19.730732	17.242277	12.663114	10.841536	0	446.58398	32	0	26	0	0	0	0	6	0	0	36	22.88854	17.474327	15.105462	11.088954	0	0.36708876	6.1699252	188	1.3915386	2.3889763	-2.3889763	0.10866436	0.1449731	184.2643	46.96413	16.917038	1.1085443	10.324173	14.708499	0	34.805252	56.243034	0	0	0	40.700764	12.775052	0.81254429	0.34508207	0.12768491	0.18745574	0.6549179	0.059770837	340.30231	144.52409	53.475815	78.508484	274.28668	25.032671	2.3859999	-2.388	2.3859999	-2.388	0.10896899	0.14489113	0.81254429	0.34508207	0.12768491	0.18745574	0.6549179	0.059770837	340.30231	144.52409	53.475815	78.508484	274.28668	25.032671	0.10896899	0.14489113	23.728395	8.2936983	3.6124568	21.741444	7.5769858	3.2934756	5.1479568	75.910133	48.247868	11.909402	6	0	0	2	23	32.141354	0	0	0	288.97855	31.625538	27.133842	4.2473001	0	19.120686	93.586426	67.237747	26.464777	0	0	0	169.81564	99.978043	11.66658	93.586426	0	51.850002	0	0	169.81564	60.973202	99.978043	89.900002	0.72857457	418.81079	612.95575	3.5780001	8.9276686	-250.5302	-2325.2056	-287.93314	-10.29893	10.29893	0.67892998	116.24042	30.213356	-4.0226588	48.919765	0.014368686	-10.540702	0.42493039	12.515769	0.12972575	24.152227	52.942425	7.9936357	-251.3419	-2279.7542	-217.02293	-10.69488	10.69488	0.48574001	1.4923077	10482.37	4.8448257	8.4151716	-235.51083	-2291.2024	-280.9985	-10.46776	10.46776	0.59661001	673.9964	496.19992	177.79646	513.58734	160.40901	1183.933	424.57797	318.40344	759.35504	0.73620558	0.26379439	0.76200318	0.23799685	1.7565866	0.62994105	460.31064	1.0267406	0.10623994	4.3131709	1.5921091	1.4058552	434.95312
0	O=C(N)NN=C(CC)C1CC2(C)CCC1C2(C)C	222	8	0.5	1	4	2.888406	8.0503445	583	29	0	43	59.175125	1.3761656	25	9	0.20454545	0	44	2	10	0.22727273	42	0	11.91594	9.9831276	6.9349599	5.744947	1	251.37399	18	0	14	0	0	0	3	1	0	0	19	13.552042	10.137828	8.3154974	5.8443003	0	0.52150291	5.2479277	98	2.0653491	1.4703635	-1.4703635	0.22693871	0.23846585	100.53804	0	0	25.857038	0	0	17.440542	34.805252	74.990707	0	9.4210396	17.442276	0	6.6511192	0.85535604	0.49908543	0.08390642	0.14464396	0.50091457	0.060737539	245.61209	143.31039	24.093395	41.533936	143.83563	17.440542	1.473	-1.471	1.473	-1.471	0.22674814	0.23861319	0.85535604	0.49908543	0.08390642	0.14464396	0.50091457	0.060737539	245.61209	143.31039	24.093395	41.533936	143.83563	17.440542	0.22674814	0.23861319	14.409972	4.8355556	2.2843544	12.963723	4.3215823	2.0315907	3.112433	45.411823	28.288176	7.1666441	2	0	0	2	12	22.987961	0	0	27.163528	185.28485	24.140093	0	2.8831	50.785416	7.5867038	0	0	8.8215923	16.663008	0	0	75.473625	157.16628	7.3164101	23.862217	16.663008	26.70982	0	32.897186	75.473625	7.5867038	133.30406	67.480003	0.68143433	287.14603	368.88956	2.671	4.9962425	-133.47226	-979.63977	-18.09107	-9.1413803	9.1413803	0.92451	303.31848	201.26956	-4.8289886	56.296131	0.24734412	-4.3849826	2.3524921	35.699474	0.61008251	8.2725964	60.961292	4.2664943	-133.74434	-950.78967	82.270363	-6.0929599	6.0929599	-2.1851599	0.69099158	2547.9255	3.1837077	4.9379435	-122.49524	-943.49634	-22.873911	-9.2428904	9.2428904	0.55227	488.19797	352.77341	135.42456	423.76202	64.435921	519.63519	199.20952	217.34883	320.42569	0.7226032	0.27739683	0.86801273	0.13198729	1.0643945	0.40805072	297.23672	0.93687022	0.14490178	2.797219	1.8427181	1.0647885	268.3125
0	O=C1C(=CNc2ccc(OC(=O)C)cc2)C2CCC1(C)C2(C)C	222	12	0.5	1	6	3.4391813	8.7079134	1297	39	6	46	64.576416	1.4038351	23	8	0.16666667	6	48	3	9	0.1875	39	0	14.10306	12.378315	8.0543661	6.6991944	1	313.397	23	0	19	0	0	0	1	3	0	0	25	16.828062	13.413849	10.753856	7.8744102	0	0.45137304	5.643856	128	1.4938449	1.5251679	-1.5251679	0.1730929	0.19128832	100.16733	29.78545	8.6190128	8.458519	0	14.708499	0	83.168159	56.243034	0	0	0	29.774488	0	0.86557966	0.51125163	0.089973666	0.13442035	0.4887484	0.044446692	286.4415	169.18568	29.774488	44.482986	161.73882	14.708499	1.528	-1.527	1.528	-1.527	0.17277487	0.19122462	0.86557966	0.51125163	0.089973666	0.13442035	0.4887484	0.044446692	286.4415	169.18568	29.774488	44.482986	161.73882	14.708499	0.17277487	0.19122462	17.811199	6.3786983	3.0178328	14.166964	5.0171752	2.353616	3.0903537	52.282238	29.635761	8.9147186	2	0	0	1	15	27.133842	0	0	5.6825762	237.20135	40.828846	0	3.9329	10.999887	31.443827	47.724434	0	4.4107962	3.185575	0	87.787094	37.736813	141.30423	8.9075699	47.724434	10.999887	4.4107962	8.4290028	20.767498	125.5239	13.433075	133.30406	55.400002	0.70894426	330.9245	442.06155	2.8080001	5.5170321	-169.83554	-1209.458	-64.026558	-8.6983995	8.6983995	-0.50158	322.56195	193.62587	-1.7597207	74.574516	0.2130155	-4.195869	-2.7973309	43.359718	0.095102228	13.587928	76.333885	6.8117776	-170.16246	-1191.4105	20.47501	-6.6841798	6.6841798	-2.9516101	1.0577091	6277.3535	4.475493	5.3197742	-158.22766	-1187.2345	-85.80854	-8.6113796	8.6113796	-0.48651999	574.20618	372.36688	201.83932	474.18655	100.01964	568.97656	308.20865	170.52756	260.76794	0.64848983	0.35151017	0.82581234	0.17418766	0.99089247	0.53675604	344.7269	1.0025195	0.087061144	4.1855726	1.4283966	1.2350004	312.60938
0	Oc1cc2CCNCc2cc1OC	222	7	0.42857143	0.75	4	2.5055313	7.1040564	232	19	6	26	38.886436	1.4956322	13	3	0.11111111	6	27	0	3	0.11111111	21	0	7.6314826	6.276021	4.4048934	2.8618073	0	179.21899	13	0	10	0	0	0	1	2	0	0	14	9.2591486	6.8449349	6.3088617	3.6161563	0	0.64772749	4.8073549	66	1.9863249	1.1463295	-1.1463295	0.18966775	0.31165785	76.974625	21.326929	25.536053	0	10.324173	0	0	37.628201	0	0	0	0	0	10.408187	0.88620985	0.26364914	0.057125643	0.11379017	0.73635089	0.056664526	161.46581	48.036388	10.408187	20.732361	134.16177	10.324173	1.148	-1.146	1.148	-1.146	0.18902439	0.31151831	0.88620985	0.26364914	0.057125643	0.11379017	0.73635089	0.056664526	161.46581	48.036388	10.408187	20.732361	134.16177	10.324173	0.18902439	0.31151831	9.5510206	4.0221605	1.92	7.8487563	3.2462909	1.5260708	1.9599497	28.972309	16.787691	5.0509868	2	0	0	2	8	0	0	0	0	128.10001	19.420795	19.249496	1.31287	54.395866	0	0	18.439579	6.37115	54.252274	0	35.286369	0	28.926434	5.0274501	0	36.385113	18.01075	16.858006	0	72.594353	18.439579	35.383869	41.490002	0.72218752	182.19817	248.1613	1.313	1.9578371	-100.04116	-544.89691	-58.82793	-8.5050402	8.5050402	0.38416001	39.400253	10.285166	1.8704177	31.205587	0.035617828	-2.9735253	0.55888826	2.6973317	0.075883843	-5.382339	29.335171	1.7704183	-100.36578	-541.38934	-66.057854	-8.5791702	8.5791702	0.082960002	0.46640918	1304.869	2.6983075	1.8629166	-92.567833	-532.94049	-59.483002	-8.5924797	8.5924797	0.28720999	378.76944	297.80453	72.487602	326.37549	52.393929	341.87961	83.070793	225.31694	258.80884	0.78624231	0.1913766	0.8616733	0.1383267	0.90260613	0.21931759	203.49165	0.9721176	0.03437889	2.7677579	1.4891862	0.51318508	184.35938
0	O=C(O)CNC(=O)c1ccccc1	222	8	0.5	1	4	2.8245966	7.0633945	274	14	6	22	36.293957	1.6497253	9	5	0.22727273	6	22	2	5	0.22727273	14	0	6.8575683	5.0938582	3.7496455	2.5142369	0	179.175	13	0	9	0	0	0	1	3	0	0	13	9.681798	5.9746914	6.1983771	3.5580783	0	0.6193822	4.7004399	58	2.1898842	1.4861557	-1.4861557	0.1877341	0.23063077	2.2085397	29.857702	13.192325	8.6190128	10.324173	27.65803	0	24.509808	36.764713	0	0	0	27.133842	7.9044313	0.61194944	0.51183224	0.18620287	0.38805059	0.48816776	0.2018477	115.1521	96.31279	35.038273	73.020477	91.859779	37.982204	1.487	-1.4859999	1.487	-1.4859999	0.18762609	0.230821	0.61194944	0.51183224	0.18620287	0.38805059	0.48816776	0.2018477	115.1521	96.31279	35.038273	73.020477	91.859779	37.982204	0.18762609	0.230821	11.076923	5.671875	4.1522493	7.7547617	3.8391466	2.7304938	2.2901282	25.347137	12.414863	4.8066978	3	0	0	3	7	13.566921	0	0	5.6825762	101.55052	27.65803	27.133842	0.50099999	18.01075	13.004248	23.862217	43.824806	27.047791	0	0	88.215919	0	0	4.6410999	47.724434	0	43.395977	3.185575	0	88.215919	31.443827	0	66.400002	0.78131652	188.17258	229.32446	0.70999998	6.2229438	-105.99767	-513.08215	-94.049492	-10.23334	10.23334	-0.28878999	33.70388	5.4572849	0.23439765	19.398317	0.041525993	-6.9203038	0.39928678	1.5171896	0.3206287	6.890275	19.163919	6.038034	-106.30882	-510.72723	-93.040108	-9.9934998	9.9934998	-0.47226	0.97900927	1447.3174	2.8421252	6.0683794	-97.497826	-500.65799	-99.471169	-9.8137999	9.8137999	-0.41218001	373.45032	201.26877	172.18156	220.28691	153.16342	299.28665	255.8618	29.087204	43.424854	0.53894389	0.46105611	0.58986938	0.41013065	0.80140954	0.6851294	197.13246	1.0862176	0.1495972	2.4656589	1.3067726	0.95366257	164.95312
0	Clc1cccc(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)c1	222	13	0.46153846	0.85714287	7	3.4593163	9.3331623	1997	49	12	42	76.099213	1.811886	14	5	0.11111111	12	45	5	6	0.13333334	28	0	15.358047	10.618802	8.6363735	5.1487174	0	395.806	28	0	19	1	0	0	5	3	0	0	31	19.836134	12.430357	13.469234	7.2828231	0	0.39893496	5.9541965	152	1.4501997	2.4381788	-2.4381788	0.12040852	0.14697169	49.462685	51.489697	6.6995511	23.937576	10.324173	25.899061	0	49.019615	78.601562	0	22.717434	3.8753545	27.133842	7.7675405	0.78987372	0.5298416	0.10864019	0.21012628	0.4701584	0.10148609	281.92813	189.11534	38.776737	74.999969	167.81274	36.223236	2.4389999	-2.4360001	2.4389999	-2.4360001	0.12054121	0.14696224	0.78987372	0.5298416	0.10864019	0.21012628	0.4701584	0.10148609	281.92813	189.11534	38.776737	74.999969	167.81274	36.223236	0.12054121	0.14696224	21.240376	9.0133333	4.2579994	15.481152	6.4864955	3.0366719	3.5863721	52.861103	20.940899	10.265556	5	0	0	3	13	45.975922	0	0	18.842079	198.88618	61.155785	13.566921	2.5657001	21.012543	33.919292	47.724434	25.385227	3.185575	69.408775	0	149.88951	0	44.66214	10.78282	47.724434	33.326015	46.39777	6.37115	32.14576	141.14548	16.031063	72.04583	106.39	0.83196765	356.9281	475.74683	3.0409999	4.7329216	-216.42049	-1572.4607	63.001999	-8.6207199	8.6207199	-0.97336	103.92379	29.036087	1.3851472	55.365936	0.050360426	-9.1466455	0.73415583	4.7856722	0.91193378	13.951582	53.980789	3.990145	-215.98442	-1562.0009	22.034439	-8.8729897	8.8729897	-1.04618	0.55121529	6528.9937	4.0614576	4.790597	-193.9415	-1531.5717	27.91592	-8.6388903	8.6388903	-1.07946	613.20972	320.3598	292.84991	499.18283	114.02688	781.35754	713.38239	27.509895	67.975189	0.52243108	0.47756892	0.81404912	0.18595086	1.2742094	1.163358	375.11072	1.1951679	0.12404604	3.586216	2.2543921	1.2630714	331.17188
0	O=C1NC(=O)C(N1)=Cc1ccccc1	222	8	0.5	1	4	2.7725205	7.2922354	314	16	6	22	36.888214	1.6767371	8	1	0.043478262	6	23	3	2	0.086956523	14	0	7.2805982	5.4641018	4.1462822	2.7380338	0	188.18599	14	0	10	0	0	0	2	2	0	0	15	9.9662552	6.5520415	6.7540202	3.9663265	0	0.61744827	4.9068904	70	1.8006353	1.4308861	-1.4308861	0.22876295	0.2120197	0	25.592316	6.6995511	17.238026	0	12.949531	17.440542	14.463444	61.274521	0	0	13.566921	13.703812	0.13689101	0.68427867	0.56343526	0.1497148	0.3157213	0.43656474	0.16600651	125.26785	103.14558	27.407623	57.797699	79.919968	30.390074	1.431	-1.432	1.431	-1.432	0.22851153	0.21159218	0.68427867	0.56343526	0.1497148	0.3157213	0.43656474	0.16600651	125.26785	103.14558	27.407623	57.797699	79.919968	30.390074	0.22851153	0.21159218	10.515555	4.6799998	2.75	7.0891247	3.0481606	1.7441061	1.543485	26.738344	11.981656	5.1598864	2	0	0	2	7	27.133842	0	0	11.365152	97.059509	37.089626	0	0.86690003	36.0215	10.088739	23.862217	0	3.185575	2.7567475	0	88.215919	17.643185	23.862217	5.1093402	47.724434	0	36.0215	5.9423227	0	88.215919	27.731924	0	58.200001	0.77852643	183.06555	241.72076	1.235	2.6245859	-105.97092	-537.95691	-6.1251202	-9.2664604	9.2664604	-0.67923999	35.229935	16.640898	-6.178638	10.109165	0.015780844	-6.7907257	-0.28897598	1.5369353	0.39928097	7.2161307	16.287804	2.7881172	-106.22783	-535.95728	-32.465778	-9.3068399	9.3068399	-0.63690001	0.37695509	1583.1208	2.9004366	2.6619148	-96.23877	-522.52948	-31.885229	-9.2503595	9.2503595	-0.81321001	380.48819	217.65865	162.82954	270.9325	109.55571	311.46951	233.17191	54.829098	78.297607	0.57205099	0.42794901	0.7120654	0.28793457	0.81860495	0.61282301	202.14444	1.0697135	0.073239721	2.7747793	1.261555	0.75093406	175.92188
0	[S+2]([O-])([O-])(NN=C1CCC2C3CCC4CC(OC(=O)C)CCC4(C)C3CCC12C)c1ccc(C)cc1	222	19	0.47368422	0.89999998	10	3.9004951	9.9352484	3952	67	6	75	109.67834	1.4623779	40	9	0.11392405	6	79	2	10	0.12658228	71	0	22.365065	18.560114	14.838367	11.522457	1	500.70398	35	0	28	0	0	0	2	4	0	1	39	25.009861	19.38854	16.526478	12.582154	0	0.34185782	6.2854023	200	1.2180551	2.1675701	-2.1675701	0.13082045	0.14397456	194.98016	44.956482	0	0	0	18.893101	0	123.77785	43.76334	0	0	41.437561	13.566921	2.503756	0.84210658	0.46509427	0.11884835	0.15789343	0.53490573	0.039045081	407.47781	225.04942	57.50824	76.401337	258.82974	18.893101	2.1670001	-2.1659999	2.1670001	-2.1659999	0.13105676	0.14404432	0.84210658	0.46509427	0.11884835	0.15789343	0.53490573	0.039045081	407.47781	225.04942	57.50824	76.401337	258.82974	18.893101	0.13105676	0.14404432	26.60092	9.950551	4.9342403	24.607101	9.1829395	4.5458064	6.4561582	84.25972	53.738281	13.863113	4	0	0	1	26	55.004482	0	0	11.81367	346.83005	34.017414	0	5.6037202	16.282475	58.673901	47.971497	0	20.82876	18.213741	0	70.572739	169.81564	133.30406	13.62165	83.033791	16.663008	35.476395	9.6542244	0	240.38838	10.502212	139.94481	84.830002	0.72973335	483.87918	686.14655	6.1659999	4.3118057	-261.32541	-2479.3481	-133.83447	-9.8874998	9.8874998	-0.75527	252.6286	140.57652	-4.8510132	82.896866	0.037621323	-7.5879011	0.43332595	22.610117	1.6593829	6.101512	87.742409	5.301168	-263.30563	-2436.8489	40.900162	-10.19391	10.19391	-1.64301	1.4153932	16255.86	5.6978951	4.3573022	-243.70906	-2433.8669	-133.3862	-9.7031603	9.7031603	-0.69049001	785.7655	578.41254	207.35297	686.53754	99.227982	1253.42	449.1265	371.05957	804.29346	0.73611343	0.26388657	0.87371808	0.12628193	1.5951579	0.57157832	531.51959	1.0196339	0.045784846	5.4096732	1.7725985	1.1575291	491.0625
0	O=C1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3CC(=O)C2(O)C1	222.5	15	0.46666667	0.875	8	3.5509346	9.5103636	2351	63	0	74	86.147705	1.1641582	44	11	0.14285715	0	77	2	11	0.14285715	75	0	20.005987	18.742277	12.800741	12.168886	0	416.646	30	0	27	0	0	0	0	3	0	0	33	21.896976	18.896976	14.026346	12.371646	0	0.37824166	6.044394	172	1.5302368	1.8939326	-1.8939326	0.11129044	0.20068459	209.51553	0	8.458519	8.458519	10.324173	0	0	43.506565	119.84233	0	0	0	27.133842	7.7675405	0.8960349	0.45574039	0.080231763	0.10396511	0.54425961	0.023733348	389.78146	198.25027	34.901382	45.225555	236.75674	10.324173	1.9	-1.896	1.9	-1.896	0.11105263	0.20042194	0.8960349	0.45574039	0.080231763	0.10396511	0.54425961	0.023733348	389.78146	198.25027	34.901382	45.225555	236.75674	10.324173	0.11105263	0.20042194	23.168043	8.0939837	3.5702479	21.774899	7.5904536	3.3429017	5.5093784	79.264893	50.017109	12.074722	3	0	0	1	25	27.133842	0	0	0	334.18692	16.917038	13.566921	5.9706998	25.385227	11.375222	47.724434	0	26.464777	0	0	0	207.55246	166.63008	11.99268	47.724434	25.385227	26.464777	0	0	207.55246	11.375222	166.63008	54.369999	0.66262662	435.00702	628.77942	5.9180002	4.0362573	-217.9758	-2091.5994	-176.36441	-9.0325603	9.0325603	0.50977999	444.1044	236.08012	-0.93810487	111.71948	0.41862261	-2.1160173	1.4482805	78.324577	0.14535333	16.780287	112.52419	3.389416	-218.71141	-2053.7834	-124.09356	-9.57586	9.57586	0.36794999	0.79077965	9564.2227	4.7911663	3.9111681	-206.47787	-2075.4719	-180.01369	-9.2061396	9.2061396	0.43880001	709.69971	534.44122	175.25847	615.23236	94.4673	1015.4383	332.29007	359.18274	683.14825	0.75305265	0.24694738	0.86689115	0.13310884	1.4308	0.46821222	474.32663	0.93968153	0.10471822	4.3700523	2.0333228	1.4141574	443.39062
0	Clc1ccc(Nc2[nH0]c(N)[nH0][nH0]c2c2ccccc2)c(Cl)c1	222.5	11	0.45454547	0.83333331	6	3.180779	8.6409597	1049	33	18	33	56.198257	1.7029775	11	4	0.11428571	18	35	0	4	0.11428571	17	0	12.80558	8.1188021	7.1657133	4.1487174	0	332.194	22	0	15	2	0	0	5	0	0	0	24	15.526733	9.6983061	10.63103	5.9494896	0	0.46637034	5.5849624	114	1.625878	1.531087	-1.531087	0.14413333	0.17581575	13.427837	38.642834	43.747154	0	15.681574	0	0	36.764713	120.43842	18.842079	0	5.8194671	6.6511192	0	0.90616423	0.62835413	0.041566517	0.093835786	0.37164584	0.052269269	271.86304	188.51579	12.470587	28.152161	111.4994	15.681574	1.53	-1.53	1.53	-1.53	0.14444445	0.175817	0.90616423	0.62835413	0.041566517	0.093835786	0.37164584	0.052269269	271.86304	188.51579	12.470587	28.152161	111.4994	15.681574	0.14444445	0.175817	16.84375	7.7134986	4.3083901	13.434649	6.0814471	3.368345	3.7137322	43.594723	15.505277	8.7185631	3	0	0	2	13	24.524654	0	0	23.425066	196.87988	40.27124	0	4.2238002	32.897186	68.122292	0	0	0	0	0	154.089	0	85.281052	9.0100098	0	50.111546	0	0	37.938046	174.04266	0	78.297287	76.720001	0.84388316	300.0152	393.64929	4.5025301	2.5385976	-167.02731	-1071.9469	122.34241	-8.6649504	8.6649504	-0.57915998	83.291039	15.292948	-1.0071217	42.809601	0.21582316	-2.60061	-1.4110866	6.4796505	0.54710519	19.904104	43.816723	2.6073647	-165.50542	-1064.3624	90.22197	-9.0999203	9.0999203	-0.90726	0.44842345	4661.8491	3.7461333	2.3903561	-146.97389	-1042.2332	102.16121	-8.7095299	8.7095299	-0.81163001	537.55353	243.53618	294.01736	508.67416	28.879368	372.61035	449.84656	50.481171	77.236191	0.45304546	0.54695457	0.94627631	0.053723708	0.69315952	0.83684045	318.94412	1.1461759	0.11425784	3.0395625	2.1963263	1.0274343	289.82812
0	O=C1CCC2(C)C(C1)CC(=O)C1C3CCC(C(C)CCC(=O)OCC)C3(C)C(=O)CC12	222.5	16	0.5	1	8	3.5844371	9.6115084	2569	63	0	69	88.245872	1.2789257	38	10	0.1388889	0	72	4	10	0.1388889	68	0	19.57641	17.53517	12.357939	11.048643	1	430.58499	31	0	26	0	0	0	0	5	0	0	34	22.551678	17.84457	14.6231	11.405451	0	0.36875206	6.0874629	174	1.538182	2.0145802	-2.0145802	0.13013138	0.1565939	197.06046	23.482065	25.375559	0	0	14.708499	0	53.552929	56.243034	0	0	0	54.267685	2.503756	0.8326757	0.38991046	0.13289382	0.1673243	0.61008954	0.034430493	355.71405	166.5674	56.771439	71.479942	260.62659	14.708499	2.01	-2.013	2.01	-2.013	0.13034827	0.15648286	0.8326757	0.38991046	0.13289382	0.1673243	0.61008954	0.034430493	355.71405	166.5674	56.771439	71.479942	260.62659	14.708499	0.13034827	0.15648286	24.134949	8.9818439	3.9669421	21.381758	7.9237423	3.4888365	5.4652753	75.108131	47.289867	11.914673	4	0	0	0	22	54.267685	0	0	0	295.21997	42.587814	0	4.5517998	0	24.808296	106.44875	20.926258	26.464777	0	0	0	169.81564	133.30406	11.6035	106.44875	0	26.464777	0	0	169.81564	45.734554	133.30406	77.510002	0.7072137	427.194	608.84705	2.7449999	3.1678667	-236.60094	-2171.0681	-229.47374	-9.28335	9.28335	0.62889999	415.88733	221.08675	-3.2310057	103.76514	0.64231426	-5.2561111	-1.3079594	75.076141	0.24127714	18.215893	106.67796	2.8453696	-237.34819	-2125.304	-165.08937	-9.8045998	9.8045998	0.21882001	0.46597826	9299.8223	4.647377	2.748354	-222.75006	-2147.0801	-226.89272	-9.4280796	9.4280796	0.50950998	677.06665	492.85797	184.20868	559.66443	117.4022	990.64447	370.81207	308.64926	619.8324	0.72793126	0.27206877	0.82660168	0.17339829	1.4631418	0.54767442	461.5509	1.0025991	0.10579746	4.0982904	2.0220025	1.3330314	429.46875
0	O=[N+]([O-])c1ccc(cc1)C=C(c1ccccc1C(=O)O)C(=O)O	222.5	11	0.45454547	0.83333331	6	3.3057556	8.7594891	1222	35	12	34	55.410213	1.6297122	11	7	0.2	12	35	4	8	0.22857143	19	0	11.670786	8.6961527	6.4202847	4.9760675	0	313.26498	23	0	16	0	0	0	1	6	0	0	24	16.982763	10.405413	10.896754	7.0993195	0	0.43892586	5.5849624	114	1.9676951	2.0752506	-2.0752506	0.14063188	0.15780036	26.718348	46.833588	0	0	20.648346	36.11655	0	51.228157	36.764713	0	0	0	61.064888	15.535081	0.54777724	0.55811274	0.25974044	0.45222276	0.44188729	0.19248231	161.5448	164.59283	76.599968	133.36487	130.31683	56.764896	2.079	-2.072	2.079	-2.072	0.14045215	0.15781853	0.54777724	0.55811274	0.25974044	0.45222276	0.44188729	0.19248231	161.5448	164.59283	76.599968	133.36487	130.31683	56.764896	0.14045215	0.15781853	19.326389	8.909091	5.2349792	13.007629	5.8779631	3.4018242	3.3242769	41.406723	15.197277	8.0363111	4	0	0	4	14	0	0	0	0	155.13864	70.0476	54.267685	2.9182	0	22.576544	23.862217	101.70546	33.418941	0	0	144.33105	17.643185	2.7567475	8.2004499	54.810047	0	101.70546	9.5567245	5.9423227	141.14548	33.134113	0	120.42	0.82663757	294.90967	378.96295	3.543	8.0782013	-187.56505	-1182.9442	-95.248306	-10.54037	10.54037	-1.75409	86.936424	12.975419	-6.1030178	46.19833	0.24870752	-8.6423244	1.0021397	3.7922258	6.8553276	22.719604	52.301346	8.3652	-188.04352	-1169.5769	-88.237938	-10.26506	10.26506	-1.59311	1.5572866	4642.0298	3.8494442	7.8748779	-172.84915	-1161.1969	-116.20085	-10.559	10.559	-1.84329	506.02777	241.03696	264.99081	287.4281	218.59969	501.11581	549.06097	23.953875	47.945171	0.47633147	0.52366853	0.56800854	0.43199146	0.99029309	1.0850412	297.73685	1.1712209	0.079409167	3.4446967	1.502388	0.97070283	267.46875
0	O=C(Oc1ccc2c(NC(=O)c3ccccc3)cccc2c1)c1ccccc1	222.5	16	0.5	1	8	3.725807	9.2926741	2277	43	22	45	62.852535	1.3967229	17	6	0.125	23	48	2	6	0.125	23	0	14.962349	13.237604	8.869915	7.5534182	0	367.40399	28	0	24	0	0	0	1	3	0	0	31	19.346724	15.93251	13.70351	10.915816	0	0.39893496	5.9541965	146	1.2631423	1.953221	-1.953221	0.15296189	0.16465291	13.325171	76.704697	0	8.6190128	0	27.65803	0	100.24777	98.03923	0	0	0	29.637598	0.13689101	0.8379299	0.64357173	0.084021285	0.1620701	0.35642824	0.078048803	296.93588	228.06149	29.774488	57.432518	126.30691	27.65803	1.957	-1.9529999	1.957	-1.9529999	0.15278487	0.16487455	0.8379299	0.64357173	0.084021285	0.1620701	0.35642824	0.078048803	296.93588	228.06149	29.774488	57.432518	126.30691	27.65803	0.15278487	0.16487455	21.240376	10.346939	5.5867767	14.150249	6.7797813	3.6176634	3.4262714	57.081482	23.076519	10.964196	2	0	0	1	20	27.133842	0	0	5.6825762	261.77008	45.319859	0	5.3112998	10.999887	31.014997	0	0	54.095581	0	0	287.43689	0	8.0001755	10.97437	47.724434	10.999887	0	11.614578	25.913427	282.29095	13.004248	0	55.400002	0.72181612	354.36841	508.99942	5.711	4.3649111	-193.96472	-1391.6844	-0.28134	-8.3265305	8.3265305	-0.50331998	101.27511	11.936243	-1.1232107	70.346283	0.079532564	-3.4762149	1.5030795	7.7670527	0.25318271	9.6429167	71.46949	4.2502041	-194.25215	-1378.1293	-1.66761	-8.2774296	8.2774296	-0.52837998	0.54752326	9476.708	5.0787497	4.1852961	-179.82036	-1367.8043	-10.48825	-8.3444204	8.3444204	-0.61699998	659.80157	338.94562	320.85596	593.80957	65.992035	663.31659	626.63165	18.08967	36.684906	0.51370841	0.48629159	0.89998198	0.100018	1.0053273	0.94972748	386.18781	1.0185772	0.03671224	5.0492482	1.9626027	0.96745807	360.70312
0	Clc1ccc(NC(=S)C(=O)c2ccccc2)cc1	222.5	11	0.45454547	0.83333331	6	3.1867447	8.0167646	663	24	12	28	48.083687	1.7172745	10	4	0.13793103	12	29	2	4	0.13793103	15	0	10.963039	7.6961522	6.1154943	4.2320509	0	275.759	18	0	14	1	0	0	1	1	0	1	19	12.957819	9.2507124	8.6647034	6.1161566	0	0.52150291	5.2479277	88	1.7498571	1.08964	-1.08964	0.17649974	0.26305249	22.103451	38.388474	40.003525	8.458519	0	0	0	49.019615	90.856468	0	0	0	13.703812	0	0.94780171	0.5849908	0.052198265	0.052198265	0.4150092	0	248.83005	153.5799	13.703812	13.703812	108.95396	0	1.087	-1.09	1.087	-1.09	0.17663294	0.26330274	0.94780171	0.5849908	0.052198265	0.052198265	0.4150092	0	248.83005	153.5799	13.703812	13.703812	108.95396	0	0.17663294	0.26330274	14.409972	6.9632001	4.2666669	11.651969	5.5548	3.3696992	3.5957978	38.289928	14.11007	7.7686729	2	0	0	1	12	44.951431	0	0	5.6825762	178.58669	23.833683	0	3.7605	0	24.411711	0	0	27.047791	0	0	162.28926	0	87.09742	7.8786201	23.862217	0	0	3.185575	24.268105	158.78867	6.40096	84.340675	61.189999	0.80944288	262.53387	340.67752	3.1949999	4.6855922	-131.1234	-752.31995	46.030991	-8.7920504	8.7920504	-1.01353	57.897602	11.182463	1.1507818	40.25148	0.12782043	-1.7972382	1.0215365	2.7568395	0.35014325	2.5574632	39.1007	4.3714137	-131.89323	-747.11029	47.41415	-9.02108	9.02108	-0.97334999	0.48786759	4099.1201	3.8554981	5.2508845	-120.08621	-730.72009	51.973099	-8.8992701	8.8992701	-1.44303	489.73096	242.29771	247.43324	458.53745	31.193499	263.37762	269.70224	5.1355295	6.3246202	0.49475679	0.50524324	0.93630481	0.063695177	0.53780061	0.55071509	277.62277	1.0967298	0.09956716	3.5055766	1.238186	1.106159	251.4375
0	Clc1ccccc1C=C(C#N)c1scc([nH0]1)c1ccc(OC)cc1	222.5	14	0.5	1	7	3.5260298	8.8530531	1471	35	17	37	61.933434	1.6738766	13	6	0.15384616	17	39	1	7	0.17948718	20	1	14.434816	10.773502	8.4343615	5.2647429	0	352.845	24	0	19	1	0	0	2	1	0	1	26	16.940947	12.819627	11.70704	7.5824828	0	0.43739632	5.7004399	122	1.4842385	1.3854322	-1.3854322	0.12980835	0.25112158	38.193016	72.816628	20.299505	19.760618	0	0	0	53.436695	105.08743	0	17.742489	0	5.6825762	2.503756	0.97560126	0.549748	0.024398742	0.024398742	0.450252	0	327.3364	184.45294	8.1863317	8.1863317	151.06976	0	1.3839999	-1.3839999	1.3839999	-1.3839999	0.1300578	0.25144508	0.97560126	0.54316562	0.024398742	0.024398742	0.45683438	0	327.3364	182.24442	8.1863317	8.1863317	153.27831	0	0.1300578	0.25144508	18.781065	9.087347	4.8034024	14.243072	6.8025084	3.5620964	4.0370255	50.190308	20.807692	10.086631	2	0	0	0	18	23.425066	0	0	0	276.50687	26.33744	0	5.5625839	10.999887	16.78553	0	47.661102	4.115149	35.383869	0	169.59	17.643185	75.669762	9.9378004	0	58.844772	0	25.960323	12.628504	156.96149	17.643185	105.8102	45.91	0.7865442	335.52271	448.60162	5.0300002	2.0567794	-169.59576	-1107.7437	96.996033	-8.5439196	8.5439196	-0.92719001	67.239075	11.150343	-1.0190647	44.891521	0.003350444	-2.0318623	0.57727444	4.696732	0.17476377	5.919857	45.910587	2.4263439	-170.4019	-1102.3192	81.654892	-8.6023598	8.6023598	-1.03004	0.55450088	7142.6304	4.4992189	2.9351621	-154.75671	-1082.0648	102.48866	-8.8204002	8.8204002	-1.2984101	606.19739	332.58453	268.32819	592.25281	13.944594	460.29697	371.36624	64.256317	88.930748	0.54864067	0.44264165	0.9769966	0.02300339	0.75931865	0.612616	357.18268	1.0709006	0.033003718	4.7556314	1.6219736	0.86395198	329.48438
0	S=C1SC(=Cc2ccc(OC)cc2)C(=O)N1CN1CCCCC1	222.5	14	0.5	1	7	3.49172	8.724946	1310	33	6	43	71.403954	1.660557	20	5	0.11111111	6	45	3	6	0.13333334	36	0	14.789805	10.629392	9.0144558	4.6487174	0	348.491	23	0	17	0	0	0	2	2	0	2	25	16.233841	11.664926	11.169035	5.7828231	0	0.45137304	5.643856	118	1.4781047	1.6333369	-1.6333369	0.16302752	0.21300685	104.68784	72.980316	31.384512	0	0	12.949531	0	56.375877	52.971741	0	0	0	13.566921	2.503756	0.91646951	0.36099854	0.046257135	0.083530501	0.63900143	0.037273366	318.4003	125.4183	16.070677	29.020208	222.0022	12.949531	1.633	-1.6339999	1.633	-1.6339999	0.16289039	0.2129743	0.91646951	0.36099854	0.046257135	0.083530501	0.63900143	0.037273366	318.4003	125.4183	16.070677	29.020208	222.0022	12.949531	0.16289039	0.2129743	17.811199	8.3927336	4.5454545	16.367994	7.6817155	4.1477242	5.4667077	52.859859	32.118141	9.7318029	3	0	0	0	15	44.951431	0	0	0	253.66968	34.56348	0	2.8838	10.999887	11.507411	23.862217	54.889908	3.185575	36.934601	0	70.572739	74.248398	82.654999	9.8298998	23.862217	17.248516	0	9.9797373	0	127.17796	77.791878	112.79544	64.870003	0.77705014	347.4205	448.4794	3.483	2.668623	-168.85367	-1219.9182	6.8054199	-8.7457504	8.7457504	-1.22857	50.568558	16.913946	0.40554297	40.442177	0.053364426	-3.8910875	0.4340561	3.1165497	0.67802083	-10.391537	40.036636	2.9003711	-172.23914	-1217.488	-12.02948	-8.9812498	8.9812498	-1.02578	0.81192082	5759.6631	4.0653949	3.7649155	-156.32324	-1191.715	3.9865501	-9.0550299	9.0550299	-1.69778	599.70599	441.31931	150.6033	569.6665	30.039513	720.67444	246.0858	290.716	474.58865	0.73589277	0.25112855	0.94990963	0.050090399	1.2017128	0.41034406	364.89633	1.0549843	0.1066561	3.9156411	1.8668125	1.2787796	330.32812
0	O=[N+]([O-])C=1NN(C)C2=NC=CC(=O)C2=1	223	6	0.5	1	3	2.380512	7.3521595	268	22	0	20	38.522415	1.9261208	6	2	0.095238097	0	21	5	2	0.095238097	16	0	7.221086	4.1547008	3.7911208	1.3720084	1	194.14999	14	0	7	0	0	0	4	3	0	0	15	10.292529	4.7236147	6.6090608	1.9082483	0	0.61744827	4.9068904	74	2.1777654	1.5501461	-1.5501461	0.21556148	0.23119502	65.035667	8.5307722	0	21.857622	0	0	19.809576	4.0280342	3.8753545	0	0	5.6825762	13.566921	33.931049	0.58603036	0.3464427	0.30161795	0.41396964	0.6535573	0.11235169	103.32745	61.083935	53.180546	72.99012	115.23363	19.809576	1.552	-1.55	1.552	-1.55	0.21520619	0.23096775	0.58603036	0.3464427	0.30161795	0.41396964	0.6535573	0.11235169	103.32745	61.083935	53.180546	72.99012	115.23363	19.809576	0.21520619	0.23096775	10.515555	3.8677685	1.76	6.8016357	2.4075372	1.06352	1.1696565	23.126759	11.413242	4.4176874	2	0	0	1	5	19.249496	0	0	9.4210396	76.244034	64.770691	0	-0.58039999	17.888229	18.10294	23.862217	50.935009	0	55.196213	0	34.85754	0	0	4.6501098	30.947832	19.787321	68.823235	5.513495	0	34.85754	8.0155315	32.897186	90.519997	0.91058117	176.31757	213.21548	-0.84600002	5.7139564	-119.71309	-600.85321	95.461777	-9.2719603	9.2719603	-2.0476899	55.380909	42.73991	-5.7046251	8.3103409	0.20168272	-29.237452	-3.112102	2.3158929	0.85322881	4.9251828	14.014966	4.9719653	-120.06233	-598.93671	66.399544	-9.5455503	9.5455503	-1.97067	2.3537595	1195.8104	2.4817753	5.7060885	-106.08591	-578.24286	43.878651	-9.1841297	9.1841297	-2.0518601	354.77005	229.95186	124.81818	209.35397	145.41608	356.88528	193.46817	105.13368	163.41711	0.6481716	0.3518284	0.59011173	0.40988827	1.0059624	0.54533404	187.40996	1.2239559	0.027565321	2.084228	1.8511649	0.34604037	158.625
0	O=[N+]([O-])c1ccc(cc1)C1=NN(c2ccccc2)C(=O)C1=NO	223	12	0.5	1	6	3.3181326	8.7511225	1203	37	12	33	58.642365	1.7770414	10	4	0.11428571	12	35	4	5	0.14285715	19	0	11.656965	8.1961527	6.5693574	4.4820509	0	310.26898	23	0	15	0	0	0	4	4	0	0	25	16.396976	9.828063	11.113392	6.4494896	0	0.45137304	5.643856	120	1.6298628	1.8739904	-1.8739904	0.16100213	0.141542	26.718348	49.116058	6.6995511	6.6995511	10.324173	6.6995511	12.949531	49.019615	36.764713	10.885262	9.4210396	0	58.664112	0	0.68785429	0.58020097	0.20659178	0.31214571	0.41979903	0.10555394	195.32414	164.75475	58.664112	88.637367	119.20676	29.973255	1.877	-1.873	1.877	-1.873	0.16089505	0.14148425	0.68785429	0.58020097	0.20659178	0.31214571	0.41979903	0.10555394	195.32414	164.75475	58.664112	88.637367	119.20676	29.973255	0.16089505	0.14148425	17.811199	7.9200001	3.8194444	11.914445	5.19168	2.4653332	2.6893907	40.67593	15.12607	8.0021572	4	0	0	1	11	33.873222	0	0	0	148.51303	73.678787	16.965525	2.1759	3.0017917	17.857895	49.46632	50.935009	3.185575	36.06287	0	158.78867	0	5.513495	8.3625202	30.947832	36.06287	79.540901	3.185575	5.513495	158.78867	10.772279	0	111.08	0.83472311	283.96152	371.70291	2.9400001	4.0445738	-180.36847	-1120.1697	103.87386	-8.9758902	8.9758902	-1.78202	83.677505	27.574844	2.2654912	50.916512	0.001328149	-5.7420325	1.3045412	3.8623857	1.0103669	0.017893668	48.65102	4.3450489	-180.77307	-1116.6632	75.045479	-8.9260502	8.9260502	-1.79479	0.76749432	5220.6167	4.101963	4.4489064	-162.51323	-1089.8727	69.930771	-9.02841	9.02841	-1.9283201	514.12341	264.52026	249.60318	339.28436	174.8391	496.50452	467.50677	14.917071	28.997755	0.51450729	0.48549271	0.65992779	0.34007218	0.96573019	0.90932786	298.2019	1.11941	0.0000425	3.7748988	2.0199137	0.024607599	277.17188
0	O=C1OC(OC(=O)C1=NNc1ccc(cc1)C(=O)O)(C)C	223	12	0.5	1	6	3.3854558	8.4510403	1032	31	6	33	57.829964	1.7524232	12	6	0.17647059	6	34	4	7	0.20588236	24	0	11.24507	7.809401	5.9210567	3.5713673	0	292.24698	21	0	13	0	0	0	2	6	0	0	22	15.620955	8.7925291	9.7824945	4.6329932	0	0.46827638	5.4594316	108	1.7669432	2.2176073	-2.2176073	0.14516327	0.14767696	34.500408	17.061544	0	9.7275572	17.023724	14.708499	29.416998	86.514969	0	0	13.296394	0	45.708275	7.7675405	0.58427906	0.55594045	0.19394556	0.41572094	0.44405958	0.2217754	161.10088	153.28719	53.475815	114.62504	122.43873	61.149223	2.2179999	-2.2149999	2.2179999	-2.2149999	0.14517583	0.1476298	0.58427906	0.55594045	0.19394556	0.41572094	0.44405958	0.2217754	161.10088	153.28719	53.475815	114.62504	122.43873	61.149223	0.14517583	0.1476298	17.355371	7.0507812	4.7333822	12.760707	5.0976963	3.37813	3.0976288	37.893517	20.484484	7.0493608	5	0	0	3	8	36.554882	0	0	9.4210396	125.36796	62.532112	27.133842	0.98879999	0	43.881367	69.724205	25.385227	27.047791	16.663008	0	70.572739	0	69.408775	7.0721998	93.586426	16.663008	25.385227	3.185575	20.644976	70.572739	25.993139	66.652031	114.29	0.8488481	275.72592	344.28656	2.289	5.9447637	-180.6069	-1077.3236	-170.33295	-9.7479	9.7479	-1.50632	69.516594	21.025404	-1.3968624	34.304485	0.10972796	-7.3036408	-0.055172384	2.0847151	1.1176322	12.047434	35.701347	5.2144346	-181.1778	-1071.1248	-175.25674	-9.7279596	9.7279596	-1.4246401	0.97339576	4769.1929	4.0396843	5.717052	-165.25734	-1052.8441	-185.44365	-9.7344303	9.7344303	-1.56752	500.95847	262.75244	238.20601	290.56299	210.39546	582.78491	527.62634	24.546431	55.158604	0.52449948	0.47550052	0.58001417	0.41998586	1.1633399	1.0532336	283.01624	1.1623048	0.068381116	3.9278173	1.2259418	1.0271157	251.4375
0	S1c2[nH0][nH0]c([nH0]2NC1C=CC)c1cccc([N+](=O)[O-])c1	223	11	0.45454547	0.83333331	6	3.1804495	8.3380861	823	29	11	31	58.897148	1.8999079	11	4	0.12121212	11	33	2	5	0.15151516	20	0	11.371548	7.0414519	6.8303275	3.3153841	0	289.319	20	0	12	0	0	0	5	2	0	1	22	14.112519	8.1293917	9.6858721	4.5816817	0	0.49991596	5.4594316	106	1.6069313	1.5634249	-1.5634249	0.17385003	0.165233	39.514507	39.007759	8.6190128	11.190562	13.166624	6.6995511	0	18.747677	68.780235	18.842079	0	3.8753545	33.931049	0	0.78018975	0.54950631	0.14409333	0.21981023	0.45049369	0.075716898	204.70183	144.17639	37.806404	57.672577	118.19801	19.866175	1.563	-1.564	1.563	-1.564	0.17402431	0.16496164	0.78018975	0.54950631	0.14409333	0.21981023	0.45049369	0.075716898	204.70183	144.17639	37.806404	57.672577	118.19801	19.866175	0.17402431	0.16496164	14.917356	6.405827	3.1224489	11.412733	4.8262696	2.3261907	2.7540464	38.458721	18.201277	7.4942794	2	0	0	1	11	18.842079	0	0	9.4210396	158.93222	64.987785	0	2.1767001	0	60.076431	2.3471277	50.935009	0	0.69307917	0	111.3726	0	68.302307	7.5933099	7.0856161	35.102585	51.628086	2.3471277	26.158472	105.85911	0	65.545555	88.559998	0.8521769	262.37442	339.5058	2.5639999	10.657982	-153.95125	-935.61957	166.81007	-8.8474598	8.8474598	-1.2733099	43.776642	12.361326	-0.74913532	26.393921	0.038748655	-6.9509525	-0.6999343	4.3068876	0.34860918	1.3756934	27.143057	9.9240999	-155.7878	-934.84662	122.64352	-9.4976301	9.4976301	-1.44767	1.4661109	4333.2729	3.8700764	10.533952	-137.44461	-905.29694	127.73124	-9.2802	9.2802	-1.43235	497.93903	254.05486	243.88417	397.45758	100.48144	397.08774	381.43484	10.170688	15.652902	0.51021278	0.48978722	0.79820532	0.20179465	0.79746258	0.76602721	286.62411	1.1603945	0.058246873	3.7538526	1.5298367	0.90596938	249.32812
0	O=[N+]([O-])c1ccc2c([N+]([O-])=C(c3cccc4ccccc43)C2=O)c1	223	11	0.45454547	0.83333331	6	3.192276	8.8942194	1236	44	16	34	54.695805	1.6087002	10	2	0.054054055	17	37	3	2	0.054054055	17	0	12.300923	9.7735023	7.2320681	5.809401	0	318.28799	24	0	18	0	0	0	2	4	0	0	27	16.84457	11.68987	11.575387	8.2659864	0	0.44886449	5.7548876	134	1.5345651	2.0054719	-2.0054719	0.13834628	0.27386662	12.254904	61.145336	2.2085397	0	6.6995511	21.857622	0	28.926888	73.529427	0	0	0	47.497971	16.965525	0.65685892	0.61574537	0.23779742	0.34314111	0.3842546	0.10534368	178.06509	166.9198	64.463493	93.020668	104.16595	28.557173	2.0050001	-2.0039999	2.0050001	-2.0039999	0.13815461	0.2739521	0.65685892	0.61574537	0.23779742	0.34314111	0.3842546	0.10534368	178.06509	166.9198	64.463493	93.020668	104.16595	28.557173	0.13815461	0.2739521	17.415638	6.9575	3.0214031	11.488648	4.4985018	1.9254228	2.1534045	43.755932	14.76407	8.5861273	2	0	0	0	15	30.532444	0	0	0	170.94714	62.48822	0	3.5754001	0	19.576561	0	77.771149	30.233366	0	0	181.57777	0	5.513495	8.8771296	34.994419	0	77.771149	6.37115	10.659424	176.43184	8.4443588	0	91.639999	0.8081333	271.08575	393.8558	4.204	3.0226712	-179.07758	-1174.6272	99.988411	-8.9113903	8.9113903	-2.3425	83.108978	25.812948	-7.1305585	41.845459	0.000848244	-11.074992	-0.033946045	5.4792385	0.70386159	10.004435	48.976017	3.4406481	-179.38292	-1168.098	94.83535	-8.7835102	8.7835102	-2.38958	1.605404	4743.4995	3.8604622	2.7691417	-163.88028	-1148.4987	55.364521	-8.9236097	8.9236097	-2.37711	519.21631	242.09904	277.11722	359.29227	159.92403	485.4086	555.34296	35.018181	69.934334	0.46627784	0.53372216	0.6919896	0.30801043	0.93488711	1.0695792	305.53488	1.1127735	0.095678285	3.6193235	1.5491476	1.1195258	286.03125
0	S1c2ccccc2N=C(CC1c1sccc1)C=1C(=O)N(C)c2ccccc2C=1O	223.5	11	0.45454547	0.83333331	6	3.2515471	9.4707422	1993	55	17	47	75.965103	1.6162788	18	4	0.078431375	17	51	3	4	0.078431375	31	0	17.334688	13.13531	11.06885	6.6605191	0	418.54099	29	0	23	0	0	0	2	2	0	2	33	19.957455	15.258784	14.13103	9.1910715	0	0.39679351	6.044394	162	1.4077191	2.0512896	-2.0512896	0.1281704	0.17469767	68.821854	73.419571	0	19.760618	10.324173	12.949531	0	36.764713	89.968925	33.991585	0	0	19.249496	7.7675405	0.86517876	0.50330615	0.072428241	0.13482121	0.49669385	0.062392976	322.72726	187.74226	27.017036	50.290741	185.27576	23.273705	2.052	-2.0510001	2.052	-2.0510001	0.12816764	0.174549	0.86517876	0.50330615	0.072428241	0.13482121	0.49669385	0.062392976	322.72726	187.74226	27.017036	50.290741	185.27576	23.273705	0.12816764	0.174549	20.877869	8.859375	3.9756353	16.268616	6.8379426	3.0469954	3.8359952	62.086273	28.495726	11.912464	3	0	0	1	20	19.249496	0	0	0	282.06958	41.506702	13.566921	5.8709002	3.1243138	8.0155315	23.862217	25.385227	4.5439763	54.419025	0	197.49129	21.644361	69.010727	12.05838	23.862217	16.78553	30.060274	10.505507	10.756924	211.11626	8.0155315	96.394417	52.900002	0.7823298	373.01801	534.99304	4.5089998	6.6497216	-200.91936	-1652.1075	66.57077	-8.1131096	8.1131096	-0.92672998	99.341309	15.915901	1.4717126	59.949776	0.087866358	-4.9972634	1.306679	6.1173568	0.32685921	15.963728	58.478062	6.1000109	-204.18839	-1633.0837	42.52383	-8.6719904	8.6719904	-0.92853999	0.7275697	6196.4771	3.8477197	6.6531663	-185.76184	-1606.6763	57.132858	-8.56528	8.56528	-0.91416001	630.14435	379.64655	250.49783	574.33594	55.808422	779.03467	513.77106	129.14871	265.26364	0.60247552	0.39752451	0.91143548	0.0885645	1.2362797	0.81532276	405.6214	1.0783665	0.18875279	3.4954784	2.2592783	1.5186347	388.125
0	O=C1=NC=CC=C1C#N	223.5	5	0.40000001	0.66666669	3	2.0751474	6.0174446	86	10	0	12	20.754887	1.729574	3	1	0.083333336	0	12	4	1	0.083333336	7	1	4.5347261	3.2320509	2.3648784	1.4553418	1	119.103	9	0	6	0	0	0	2	1	0	0	9	6.6902347	3.9831276	4.342535	2.1498299	0	0.7642045	4.1699252	40	2.3840809	0.66822201	-0.66822201	0.2440487	0.33111429	16.745916	12.796158	22.508045	12.949531	0	0	0	24.509808	0	0	23.425066	13.566921	0	0	0.89275283	0.48617464	0.10724716	0.10724716	0.51382536	0	112.93452	61.501793	13.566921	13.566921	64.999649	0	0.66900003	-0.66799998	0.66900003	-0.66799998	0.24364723	0.33083832	0.89275283	0.48617464	0.10724716	0.10724716	0.51382536	0	112.93452	61.501793	13.566921	13.566921	64.999649	0	0.24364723	0.33083832	7.1111112	3.2396693	1.704142	3.9640243	1.6503576	0.79290813	0.72689533	15.562379	6.2176208	3.2697203	3	0	0	0	5	36.991985	0	0	0	74.424538	12.949531	0	0.79268402	0	4.0335627	23.862217	47.661102	0	19.971104	0	52.500725	0	0	3.0957501	23.862217	47.844887	0	19.787321	0	52.500725	4.0335627	0	53.220001	0.79745352	126.50144	149.35416	0.47400001	6.0522127	-66.812218	-257.09784	66.69207	-10.77352	9.7279902	-6.45263	50.971508	30.460033	0.60294563	17.990423	0.0000458	-4.5646291	-2.9387991	4.8935938	0.099453315	0.56621122	17.387478	5.846128	-66.915878	-256.62357	51.330559	-10.86859	9.7132902	-6.3626499	0.87947178	468.93332	1.9842399	5.6076808	-59.505894	-246.25424	58.814602	-10.66873	9.6721697	-6.4924002	277.27954	147.9182	129.36134	248.8929	28.386641	98.957268	86.413376	18.556845	12.543891	0.53346235	0.46653765	0.89762449	0.10237554	0.3568863	0.31164715	130.47086	1.0613467	0.000000611	1.769732	1.249706	0.001382879	112.21875
0	O=C1CCC2C3CCC(CC(=O)O)C(C)(CC(=O)O)C3CCC12C	223.5	10	0.5	1	5	3.0757155	8.9140549	1185	46	0	52	69.496666	1.3364743	28	8	0.14814815	0	54	3	8	0.14814815	51	0	14.585427	12.466255	9.1512861	8.0917006	0	336.42798	24	0	19	0	0	0	0	5	0	0	26	17.698307	12.698306	11.181211	8.2944603	0	0.43739632	5.7004399	134	1.8838329	1.9642495	-1.9642495	0.13243178	0.16864477	137.00398	0	8.458519	0	20.648346	29.416998	0	43.506565	37.495354	0	0	0	40.700764	15.535081	0.68055236	0.41241571	0.16899537	0.31944764	0.58758426	0.15045229	226.46442	137.23776	56.235844	106.30119	195.52783	50.065342	1.964	-1.964	1.964	-1.964	0.13238288	0.16853361	0.68055236	0.41241571	0.16899537	0.31944764	0.58758426	0.15045229	226.46442	137.23776	56.235844	106.30119	195.52783	50.065342	0.13238288	0.16853361	18.781065	6.6222486	3.1283472	16.689751	5.8531475	2.7543001	4.0703154	56.120205	33.483795	8.9137268	5	0	0	4	16	13.566921	0	0	0	194.11902	37.875519	54.267685	3.3636999	0	21.178539	71.586647	50.770454	17.643185	0	0	0	150.94725	66.652031	8.7388601	71.586647	0	68.413635	0	0	150.94725	21.178539	66.652031	91.669998	0.73625797	332.76559	456.94312	2.408	4.2111921	-191.7995	-1555.8	-252.35918	-10.38248	10.38248	0.43296	81.744194	19.450935	-5.1547794	40.133717	0.28746977	-7.691915	0.61765677	9.0131216	5.5614386	12.241297	45.288498	3.9754226	-192.42719	-1522.582	-191.0768	-10.63729	10.63729	0.35644999	0.58940411	4319.3052	3.5831161	4.1635208	-180.13214	-1535.5443	-250.26405	-10.61216	10.61216	0.32336	512.75647	336.48026	176.27621	336.02368	176.73277	660.84723	346.20648	160.20404	314.64075	0.65621847	0.34378156	0.65532804	0.34467196	1.288813	0.67518693	338.12595	1.0316416	0.23665187	2.8020391	1.6050669	1.3631046	326.10938
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1ccccc1)c1[nH0]cccc1	223.5	11	0.45454547	0.83333331	6	3.1783991	8.4874201	919	32	17	34	54.655022	1.6075007	13	2	0.054054055	17	37	0	2	0.054054055	20	0	12.071178	8.6103659	7.6762795	3.4493587	0	295.37	21	0	15	0	0	0	5	0	0	1	24	14.070704	10.087576	10.415816	5.0580783	0	0.49641782	5.5849624	114	1.4053723	1.4935243	-1.4935243	0.12999918	0.19284967	18.954454	88.301743	11.190562	24.357187	0	0	0	24.509808	93.290039	18.842079	0	5.6825762	0	0	0.98007011	0.49915925	0.01992988	0.01992988	0.50084072	0	279.44586	142.32451	5.6825762	5.6825762	142.80394	0	1.492	-1.492	1.492	-1.492	0.1300268	0.19302949	0.98007011	0.49915925	0.01992988	0.01992988	0.50084072	0	279.44586	142.32451	5.6825762	5.6825762	142.80394	0	0.1300268	0.19302949	14.583333	6.6299357	3.0623817	10.916617	4.8852258	2.2292094	2.5395305	43.468307	23.09169	8.3797922	3	0	0	0	13	24.524654	0	0	0	215.8027	35.547749	0	2.9058001	3.1243138	52.010635	0	16.804737	0	0.69307917	0	163.87332	0	52.558212	8.3104	0	52.010635	3.8173931	0	7.8414154	176.37057	16.804737	32.21954	46.84	0.77530378	285.12845	380.97324	3.4920001	7.2451677	-144.16188	-975.65906	175.44466	-8.5698795	8.5698795	-0.3436	62.420525	11.666162	-1.6269568	38.60775	0.28456387	-3.1811175	0.31510335	3.0242796	0.47680837	8.522666	40.234707	7.3633127	-145.88005	-975.93927	114.34519	-9.21138	9.21138	-0.44367	0.89524305	3778.0217	3.5764244	8.4475479	-128.87558	-945.95392	135.65227	-8.9525404	8.9525404	-0.55730999	513.15717	283.63507	229.52209	507.47147	5.6857095	423.18353	342.44696	54.112972	80.736557	0.55272555	0.44727448	0.98892015	0.01107986	0.8246665	0.66733348	296.81525	1.0689104	0.071391732	3.2830541	1.9048324	0.8772068	276.32812
0	[S+2]([O-])([O-])([O-])OC.[nH0+]1(C)c(ccc2ccccc12)C=Cc1ccc(N(C)C)cc1	223.5	13	0.84615386	5.5	2	3.4310851	8.6517067	1210	37	16	52	84.145096	1.618175	24	8	0.1509434	17	53	1	9	0.16981132	35	0	17.180368	13.428204	9.8907938	5.4700847	0	400.49899	28	0	21	0	0	0	2	4	0	1	29	20.733841	15.372033	13.208528	7.9158163	0	0.38060221	5.8579812	138	0.000000019	2.0832708	-2.0832708	0.10325622	0.15098438	84.061279	80.493561	23.238689	0	13.399102	0	0	134.9581	49.019615	0	0	0	48.024784	4.945097	0.84852111	0.54080313	0.1208971	0.15147887	0.4591969	0.030581769	371.77124	236.94759	52.969883	66.36898	201.19263	13.399102	2.079	-2.082	2.079	-2.082	0.1034151	0.15129682	0.84852111	0.54080313	0.1208971	0.15147887	0.4591969	0.030581769	371.77124	236.94759	52.969883	66.36898	201.19263	13.399102	0.1034151	0.15129682	24.271107	11.4075	7.9867673	19.598211	9.1338577	6.3566275	6.3931174	61.27103	39.546967	11.275382	1	3	1	0	18	52.969883	48.024784	0	0	331.47583	36.61142	0	3.3529	5.0234065	72.25753	18.345995	0	5.9423227	101.17825	0	181.14894	35.286369	35.653934	11.18082	82.702042	0	3.1243138	5.9423227	7.4738488	176.43184	35.286369	143.87601	67.559998	0.74534976	438.14023	537.33026	4.776	40.450554	-212.73483	-1508.5071	-31.141439	-8.5781002	8.5781002	-3.03901	109.35085	18.237917	7.2728071	70.424538	0.030173525	-97.717529	1.1044918	7.1159062	2.3775439	12.437818	63.151733	54.841743	-214.42152	-1485.082	162.4399	-8.1257801	8.1257801	-3.83341	13.733031	17278.617	6.5683117	35.912003	-196.88609	-1478.287	-42.027771	-8.4105501	8.4105501	-3.0571899	721.18066	426.95541	294.22525	615.59705	105.58363	887.64032	612.57697	132.73016	275.06335	0.59202284	0.40797716	0.85359615	0.14640385	1.2308154	0.84940845	444.72778	1.0420756	0.010486592	6.2982945	1.4853886	0.64497089	384.32812
0	[nH0]1[nH0]c([nH0]c(c1)c1[nH0]c([nH0][nH0]c1)N(C)C)N(C)C	223.5	9	0.44444445	0.80000001	5	3.0175245	8.042366	617	26	12	32	49.477749	1.5461797	14	7	0.21212122	12	33	0	7	0.21212122	21	0	10.732409	7.1547008	5.3214569	0.82735026	0	246.278	18	0	10	0	0	0	8	0	0	0	19	13.120955	7.7236147	8.575387	1.1498299	0	0.52150291	5.2479277	90	1.9096574	1.4806817	-1.4806817	0.15173993	0.16710867	51.184631	42.022602	13.399102	0	31.363148	0	0	92.954758	0	18.842079	18.842079	11.365152	0	0	0.84738451	0.50720531	0.040593665	0.15261549	0.49279472	0.11202183	237.24525	142.00407	11.365152	42.728302	137.96948	31.363148	1.488	-1.478	1.488	-1.478	0.15120968	0.16711773	0.84738451	0.50720531	0.040593665	0.15261549	0.49279472	0.11202183	237.24525	142.00407	11.365152	42.728302	137.96948	31.363148	0.15120968	0.16711773	14.409972	6.43787	3.75	10.368	4.533917	2.5992656	2.6115363	35.735104	24.544897	6.5255589	6	0	0	0	6	49.049309	0	0	0	176.19685	44.762249	0	-0.1444	6.2486277	100.22309	0	0	0	131.58875	0	39.942207	0	3.7981856	6.7301998	0	100.22309	6.2486277	0	9.3116808	34.428715	0	131.58875	83.82	0.76653153	279.97354	321.28882	0.66058999	0.045110974	-135.49246	-834.08752	169.88519	-8.9644203	8.9644203	-1.151	71.715752	24.007225	0.79714751	41.916763	0.000350784	-2.915123	-2.8766785	5.6633463	0.47863117	3.0047462	41.119617	0.093386292	-135.83557	-835.35486	108.5732	-9.3277702	9.3277702	-1.36292	0.0019512	3013.468	3.4980056	0.2124947	-116.90278	-804.56989	122.72953	-8.9907703	8.9907703	-1.46804	464.75098	304.30463	160.44637	440.79782	23.953169	452.80527	237.13974	143.85825	215.66553	0.65476918	0.34523085	0.94846022	0.05153979	0.97429651	0.51025116	274.52206	1.0170211	0.013274577	3.8710306	1.5244917	0.44600213	242.15625
0	O=C1NC(=O)c2c1c(C)ccc2C	223.8	5	0.40000001	0.66666669	3	2.197238	7.1434827	212	21	6	22	34.358891	1.5617677	9	2	0.086956523	6	23	2	2	0.086956523	15	0	7.4711971	6.1547008	4.0689321	3.1606836	0	175.187	13	0	10	0	0	0	1	2	0	0	14	9.5854216	6.878315	6.1090608	4.1378636	0	0.64772749	4.8073549	70	2.2248955	1.0915568	-1.0915568	0.23782907	0.2646988	25.592316	12.947851	0	8.6190128	0	25.899061	0	41.912434	24.509808	0	0	0	27.270733	0	0.68114299	0.56187278	0.16354144	0.31885701	0.43812719	0.15531558	113.58142	93.692978	27.270733	53.169796	73.058243	25.899061	1.094	-1.091	1.094	-1.091	0.23765996	0.2648946	0.68114299	0.56187278	0.16354144	0.31885701	0.43812719	0.15531558	113.58142	93.692978	27.270733	53.169796	73.058243	25.899061	0.23765996	0.2648946	9.5510206	3.2925169	1.4268727	6.6865039	2.2286203	0.93830287	1.1462829	26.305138	12.414863	4.8750005	2	0	0	1	8	27.133842	0	0	5.6825762	99.268044	25.899061	0	1.18704	18.01075	10.517568	0	0	60.466732	0	0	35.286369	0	66.652031	4.7712698	47.724434	0	18.01075	12.7423	0	35.286369	10.517568	66.652031	46.169998	0.75728589	166.75122	231.33534	1.466	3.4890094	-97.640244	-504.05191	-41.67812	-9.8575401	9.8575401	-1.01414	34.61454	16.732298	-4.0976834	14.753144	0.00023433	-3.7226365	-0.17986102	1.817134	2.6281633	1.4915915	18.850828	3.6980393	-97.893654	-501.29712	-58.06535	-9.96877	9.96877	-1.09955	0.48560238	1016.8612	2.4092391	3.3140054	-89.912254	-491.53961	-61.585369	-9.8896198	9.8896198	-1.09621	354.27072	208.59959	145.67114	261.16724	93.103508	228.20795	158.92722	62.92844	69.280724	0.58881408	0.41118595	0.73719674	0.26280329	0.6441626	0.44860387	187.6021	1.040747	0.02995823	2.1938648	1.7866583	0.37972391	168.32812
0	O=C1Nc2ccccc2C=NC2CCCCC2N=Cc2ccccc2NC1=O	224	11	0.27272728	0.375	8	3.1984966	9.3804665	1870	46	12	50	75.977821	1.5195564	22	0	0	12	53	4	0	0	37	0	15.467554	12.75663	9.5729246	7.1318808	1	374.444	28	0	22	0	0	0	4	2	0	0	31	19.346724	14.518297	13.70351	9.0993195	0	0.39893496	5.9541965	146	1.4910128	2.3086877	-2.3086877	0.13592823	0.13757972	72.031998	70.875656	0	17.238026	0	0	25.899061	41.912434	90.932053	0	0	0	38.498993	0.27378201	0.81918168	0.47983083	0.10840619	0.1808183	0.52016914	0.072412118	292.99017	171.61726	38.772778	64.671837	186.04474	25.899061	2.3139999	-2.312	2.3139999	-2.312	0.13569577	0.13754325	0.81918168	0.47983083	0.10840619	0.1808183	0.52016914	0.072412118	292.99017	171.61726	38.772778	64.671837	186.04474	25.899061	0.13569577	0.13754325	21.240376	10.346939	5.5867767	15.432319	7.4217491	3.9708333	4.0905285	59.393448	29.926554	10.810373	4	0	0	2	18	38.498993	0	0	11.365152	248.11713	39.298164	0	3.4263999	0	46.53907	90.117081	0	6.37115	33.57106	0	141.14548	75.473625	5.513495	11.13754	47.724434	33.57106	0	14.335087	41.534996	216.61909	10.517568	34.428715	82.919998	0.72823644	357.66199	514.17914	3.1099999	6.635829	-198.88835	-1622.9332	39.376129	-8.8826704	8.8826704	-0.38902	100.76643	15.685866	2.8948154	70.334671	0.12739883	-0.78033644	2.6392412	6.0941439	5.025074	5.8851142	67.439857	4.2672887	-199.26401	-1612.2986	30.410891	-9.2080002	9.2080002	-0.55932999	1.2981561	5513.2383	3.8371603	7.5772977	-181.27658	-1595.9062	23.266951	-8.6739597	8.6739597	-0.61927998	597.82581	381.3468	216.47903	523.17053	74.655296	882.43652	500.49951	164.86778	381.93698	0.63788944	0.36211053	0.87512201	0.124878	1.4760762	0.83719957	381.27814	1.0237266	0.09967149	3.2388308	2.5085208	1.0225246	365.76562
0	O=C1C=2C(=NC=C1C(=O)O)N(NC=2N)C	224	7	0.42857143	0.75	4	2.5500081	7.5417614	329	25	0	23	43.287037	1.8820451	8	4	0.16666667	0	24	5	4	0.16666667	19	0	7.8128381	4.5773501	4.0854383	1.5386752	1	208.177	15	0	8	0	0	0	4	3	0	0	16	11.162772	5.1712084	7.0197444	2.0749149	0	0.59002918	5	80	2.1568475	1.8775585	-1.8775585	0.15789695	0.174355	52.780762	17.664488	19.446566	19.809576	18.782692	14.708499	0	0	0	0	3.8753545	5.6825762	33.784962	7.7675405	0.58453417	0.26304498	0.24310008	0.41546586	0.73695505	0.17236578	113.57674	51.110432	47.235077	80.726273	143.19258	33.491192	1.8789999	-1.876	1.8789999	-1.876	0.15753061	0.17430703	0.58453417	0.26304498	0.24310008	0.41546586	0.73695505	0.17236578	113.57674	51.110432	47.235077	80.726273	143.19258	33.491192	0.15753061	0.17430703	11.484375	4.1076388	1.8512397	7.7483792	2.684674	1.1785648	1.3867915	26.220345	12.641656	4.8709674	4	0	0	4	4	19.249496	0	0	27.163528	58.616047	45.548145	27.133842	-1.4436001	50.785416	18.762787	47.724434	25.385227	0	58.381786	0	17.214357	0	0	5.0272899	47.724434	19.787321	43.273457	8.69907	32.897186	17.214357	15.760995	32.897186	108.02	0.8742708	194.30301	238.11501	-2.03	11.815453	-126.67918	-665.82428	-22.25308	-9.1925802	9.1925802	-1.4264801	61.269272	43.040989	-5.6577377	16.47904	0.000964299	-7.0106096	-2.3498688	1.8889413	3.0219786	2.2092068	22.136778	9.8219481	-127.0565	-662.50018	-50.001308	-9.2798204	9.2798204	-1.45091	0.62864029	1578.875	2.7539592	11.453673	-112.75159	-644.66577	-57.799919	-9.1299896	9.1299896	-1.6877	376.56113	274.02585	102.53528	228.97235	147.58878	514.89459	192.35619	171.49057	322.53839	0.72770613	0.27229384	0.60806155	0.39193842	1.3673599	0.51082325	202.24142	1.1721059	0.010859488	2.513772	1.7668066	0.26195732	177.60938
0	[I-].[nH0+]1(C)c2[nH0](C)c3ccccc3c2cc2ccccc12	224	8	1	0	0	2.7679563	8.233345	606	36	17	35	49.434677	1.4124194	15	2	0.054054055	20	37	0	2	0.054054055	17	0	13.626042	10.196153	6.520905	4.7320509	0	374.22501	20	0	17	0	0	1	2	0	0	0	22	12.982763	11.828063	9.2708569	6.7828231	0	0.49991596	5.4594316	110	0.0000000563	1.8579431	-1.8579431	0.15754662	0.53822964	4.4170794	112.66671	13.399102	0	0	11.190562	0	49.019615	61.274521	0	0	0	0	58.088055	0.77656072	0.54307085	0.18734719	0.22343931	0.45692912	0.03609211	240.77702	168.38219	58.088055	69.278618	141.67345	11.190562	1.8559999	-1.858	1.8559999	-1.858	0.15786637	0.53821313	0.77656072	0.54307085	0.18734719	0.22343931	0.45692912	0.03609211	240.77702	168.38219	58.088055	69.278618	141.67345	11.190562	0.15786637	0.53821313	14.917356	5.6528926	2.2032001	12.243597	4.5881329	1.7736359	2.8087626	47.471893	20.358105	9.4212179	0	1	2	0	14	0	58.088055	0	0	216.70099	24.589664	0	1.0316	71.770172	1.8990928	0	0	0	0	0	172.51114	0	65.794373	7.9668999	71.770172	1.8990928	0	0	13.722477	158.78867	0	65.794373	8.8100004	0.91996777	310.05563	406.78055	6.96	65.283783	-136.03389	-878.54547	116.80612	-2.3485	2.3485	-2.2321401	73.805374	5.4355907	9.520113	58.522621	0.077095889	-107.68456	0.77444762	5.8490262	0.046993259	3.1465964	49.002506	38.876278	-135.91231	-874.45349	118.56862	-4.67416	4.67416	-3.63906	15.373785	20846.049	7.4635506	70.527649	-123.78802	-856.42059	52.892689	-4.42453	4.42453	-3.27001	621.44537	309.77255	311.67279	455.43579	166.00957	574.93787	579.08807	1.900232	4.150176	0.49847111	0.50152886	0.73286539	0.26713461	0.92516237	0.93184066	327.5538	1.3860185	0.21342322	3.3024399	2.4731426	1.525653	270
0	O=C1N(N=C(c2ccccc2)c2ccccc12)CC(=O)OCC	224	11	0.45454547	0.83333331	6	3.1700768	8.7804546	1144	37	12	39	60.31715	1.5465935	16	6	0.14634146	12	41	3	6	0.14634146	26	0	12.729538	10.610366	7.4131832	5.5486941	1	308.33701	23	0	18	0	0	0	2	3	0	0	25	16.233841	12.242276	11.202708	7.5816817	0	0.45137304	5.643856	118	1.71709	1.7808912	-1.7808912	0.15941422	0.17636447	17.213238	79.309402	13.192325	0	0	27.65803	0	31.002581	98.03923	0	9.4210396	0	27.133842	2.503756	0.81243664	0.55029482	0.097021848	0.18756337	0.44970518	0.090541519	248.17781	168.10045	29.637598	57.295628	137.373	27.65803	1.779	-1.781	1.779	-1.781	0.15964025	0.17630544	0.81243664	0.55029482	0.097021848	0.18756337	0.44970518	0.090541519	248.17781	168.10045	29.637598	57.295628	137.373	27.65803	0.15964025	0.17630544	17.811199	8.3927336	4.1587901	12.228417	5.6544466	2.7619359	3.0063014	46.954689	23.303312	8.784853	3	0	0	0	15	36.554882	0	0	0	220.6685	36.861336	0	2.4579	0	18.762787	34.862103	39.365837	33.418941	16.663008	0	158.78867	0	33.326015	8.6192503	58.724319	19.664799	0	9.5567245	0	158.78867	55.126831	33.326015	58.970001	0.74104398	305.47345	416.08459	3.618	2.9722567	-169.04189	-1162.8062	-22.662531	-9.1369801	9.1369801	-0.65408999	69.63929	10.886383	1.002893	47.936031	0.071926773	-2.5475447	1.4961246	2.8789828	0.22861254	6.3698406	46.93314	2.9518261	-169.43094	-1158.5038	-42.58004	-9.1659803	9.1659803	-0.77136999	0.41425824	4194.9438	3.688504	2.790976	-155.38202	-1138.408	-35.821972	-9.1136503	9.1136503	-0.86527997	570.3147	347.23102	223.08366	503.57565	66.739029	617.724	397.31201	124.14736	220.41199	0.60884112	0.39115888	0.88297862	0.1170214	1.0831283	0.69665396	331.47495	1.0293984	0.08213982	3.4424362	2.3898442	0.9866038	299.53125
0	O=C(Nc1cc(NC(=O)C)c(cc1C=Cc1ccccc1)C=Cc1ccccc1)C	224	14	0.5	1	7	3.5704625	9.5519896	2593	41	18	54	74.51339	1.3798777	24	10	0.17857143	18	56	4	12	0.21428572	34	0	17.0541	15.237604	9.7056837	8.2974348	0	396.48999	30	0	26	0	0	0	2	2	0	0	32	21.346724	17.93251	14.50804	11.720346	0	0.37005648	6	148	1.6034541	2.1057703	-2.1057703	0.10549547	0.15471129	63.087669	81.645279	0	17.238026	25.899061	0	0	33.343967	171.56865	0	0	0	27.133842	0.27378201	0.87313682	0.55289292	0.065226696	0.12686321	0.44710705	0.061636508	366.88361	232.32025	27.407623	53.306686	187.87004	25.899061	2.1029999	-2.108	2.1029999	-2.108	0.10556348	0.15464896	0.87313682	0.55289292	0.065226696	0.12686321	0.44710705	0.061636508	366.88361	232.32025	27.407623	53.306686	187.87004	25.899061	0.10556348	0.15464896	24.638672	12.888889	8.4672003	16.906073	8.7190952	5.6704245	4.9135222	65.567032	29.472967	12.169062	2	0	0	2	22	27.133842	0	0	11.365152	320.58698	39.298164	0	5.9442	0	46.53907	47.724434	0	12.7423	0	0	211.71822	70.572739	72.165527	12.57894	47.724434	0	0	12.7423	41.534996	211.71822	81.090302	66.652031	58.200001	0.68670595	420.19028	577.37958	5.7659998	6.7552929	-204.33839	-1621.1995	33.071999	-8.6283197	8.6283197	-0.33552	109.03446	16.057711	-6.6854186	58.236485	0.28889	-1.5555507	1.1235455	5.6573453	0.60960537	27.670481	64.921906	5.7337456	-204.68382	-1604.3392	31.48173	-9.0368605	9.0368605	-0.35910001	1.0111414	9244.5527	4.8286624	6.6873336	-189.09251	-1593.645	38.884159	-8.6227903	8.6227903	-0.43860999	727.22614	449.86716	277.35898	645.47052	81.755623	946.07062	584.67273	172.50815	361.39786	0.61860693	0.38139305	0.88757879	0.11242118	1.3009304	0.80397654	448.16556	0.96195304	0.051573046	4.2964005	2.689178	0.9756996	412.17188
0	O=[N+]([O-])C=1C=C2=NC(c3ccccc3)=C(OC(=O)C)C2=CC=1C=Cc1ccccc1	224	14	0.5	1	7	3.5242205	9.5462141	2440	47	12	47	71.539711	1.5221214	17	7	0.14	12	50	8	8	0.16	30	0	16.110325	13.582904	9.2850924	7.6367512	1	397.41	30	0	24	0	0	0	2	4	0	0	33	21.087212	16.095648	14.524878	10.8265	0	0.37824166	6.044394	158	1.4544829	2.001014	-2.001014	0.14006415	0.13205586	46.007278	74.860069	6.6995511	0	0	21.408051	0	35.176868	134.80394	0	0	8.1863317	47.497971	0	0.79422289	0.60235178	0.14863414	0.20577712	0.39764822	0.057142984	297.5477	225.66512	55.684299	77.092354	148.97495	21.408051	2.053	-2.052	2.053	-2.052	0.13979542	0.13352826	0.79422289	0.59765673	0.14863414	0.20577712	0.4023433	0.057142984	297.5477	223.90614	55.684299	77.092354	150.73392	21.408051	0.13979542	0.13352826	23.168043	10.744802	5.6887932	15.512913	7.0860424	3.7114129	3.6641719	58.983482	24.034519	11.283862	2	0	0	0	20	19.249496	0	0	0	263.58957	79.700478	0	4.8351998	0	17.587828	34.862103	50.935009	6.37115	29.931635	0	232.11815	17.643185	33.326015	11.47124	41.94772	16.78553	50.935009	19.517254	2.7567475	229.36139	28.145395	33.326015	84.480003	0.75290102	374.64008	527.83826	5.954	8.3657608	-216.59673	-1618.2385	93.830299	-8.9029198	8.9829998	-5.89856	156.31653	40.691082	-3.3084865	55.456982	0.059436936	-8.52279	3.6334457	41.900829	41.237514	14.574755	58.765469	7.9325795	-217.00487	-1605.4043	73.657852	-9.1967096	9.0344696	-5.8531699	1.3652974	8768.4521	4.6972327	8.0143385	-199.39056	-1586.6394	61.849869	-9.1327801	9.0973997	-6.0110202	677.41803	367.44241	309.97562	556.21991	121.19813	735.25226	620.57117	57.466808	114.68111	0.54241604	0.45758393	0.82108814	0.17891186	1.0853746	0.91608304	413.90097	1.0596275	0.017691035	4.6741166	2.1716361	0.62169325	375.04688
0	FC(F)(F)C(C(=O)Nc1cccc2ccccc12)C(F)(F)F	224	9	0.44444445	0.80000001	5	3.057004	8.6497517	1010	35	10	31	56.238018	1.8141296	9	5	0.15625	11	32	1	5	0.15625	20	0	10.794837	7.6188021	6.0254102	4.1873927	0	321.22	22	0	14	0	6	0	1	1	0	0	23	16.543606	8.8364992	10.10419	5.7103434	0	0.4530769	5.523562	116	2.0733116	2.0090241	-2.0090241	0.20388092	0.16170733	8.9080906	34.123089	0	8.6190128	12.949531	0	18.091003	14.463444	73.529427	0	71.451813	0	13.566921	0.13689101	0.82510757	0.67678636	0.053564157	0.17489244	0.32321364	0.12132829	211.09488	173.1485	13.703812	44.744347	82.690727	31.040535	2.01	-2.0120001	2.01	-2.0120001	0.2039801	0.16153082	0.82510757	0.67678636	0.053564157	0.17489244	0.32321364	0.12132829	211.09488	173.1485	13.703812	44.744347	82.690727	31.040535	0.2039801	0.16153082	18.340265	6.8571429	4.5211182	13.748358	5.0641284	3.3028936	3.1647022	35.885136	18.674864	6.7524238	1	0	0	1	18	13.566921	0	0	5.6825762	206.8279	19.649082	0	4.5191002	0	38.788567	23.862217	0	4.4107962	0	0	128.64822	0	92.517426	6.81777	23.862217	89.760681	19.929829	0	25.913427	123.50229	5.2587838	0	29.1	0.95908523	255.83922	334.92331	3.7615199	4.4754496	-232.23647	-1309.3578	-295.08868	-8.6979704	8.6979704	-0.73193997	52.282124	6.7906547	-9.0866594	31.337839	0.027324216	-6.4503345	0.2666986	4.9696555	1.26753	8.8899536	40.4245	4.9668269	-230.8257	-1300.036	-271.92923	-8.8105097	8.8105097	-0.78662997	0.72971839	3992.4917	3.5255001	4.6206861	-212.33751	-1260.1797	-304.77084	-8.8177996	8.8177996	-0.88376999	462.85678	163.47659	299.38019	434.17493	28.681849	328.58795	602.35297	135.90359	273.76498	0.35319045	0.64680958	0.93803298	0.061967004	0.70991278	1.3013809	268.35718	1.3150438	0.031651583	3.186882	1.7520226	0.56697476	244.26562
0	FC(F)(F)C(C(=O)Nc1ccc(cc1)C(=O)C)(C(F)(F)F)C(F)(F)F	224	10	0.5	1	5	3.1723871	9.0112276	1398	48	6	33	63.829964	1.9342413	8	8	0.24242425	6	33	2	8	0.24242425	25	0	12.027578	7.309401	6.1804557	3.5713673	0	381.194	25	0	13	0	9	0	1	2	0	0	25	19.844934	8.1378279	11.053549	4.5823517	0	0.40217918	5.643856	132	3.0935316	2.583472	-2.583472	0.16294466	0.12576756	21.704248	17.061544	0	17.077532	0	12.949531	27.136505	67.767296	0	0	107.17772	0	27.133842	0.13689101	0.77408057	0.67824608	0.091467984	0.22591943	0.32175395	0.13445143	230.78835	202.21574	27.270733	67.356773	95.929359	40.086037	2.585	-2.5840001	2.585	-2.5840001	0.16286267	0.125774	0.77408057	0.67824608	0.091467984	0.22591943	0.32175395	0.13445143	230.78835	202.21574	27.270733	67.356773	95.929359	40.086037	0.16286267	0.125774	23.040001	7.5526471	4.4659748	18.028912	5.8454366	3.4280901	4.2154741	35.931343	22.148657	6.5833583	2	0	0	1	19	27.133842	0	0	5.6825762	229.16519	28.107601	0	4.5009999	0	52.235695	23.862217	0	27.047791	0	0	70.572739	0	170.72379	6.56742	47.724434	134.64102	23.278547	3.185575	20.767498	70.572739	10.946395	33.326015	46.169998	1.099178	298.14511	346.79916	3.0002799	4.5784721	-303.11749	-1786.135	-489.48563	-9.6762304	9.6762304	-1.08831	47.726116	9.7160912	-18.076969	19.72732	0.00053672	-6.5902734	0.69036043	2.2814853	2.3263557	15.310323	37.804291	4.1060791	-300.99832	-1763.9396	-441.38843	-9.6956301	9.6956301	-1.36191	0.80315548	5352.7207	3.7472637	4.4312835	-276.60101	-1713.4399	-511.82794	-9.68682	9.68682	-1.19029	491.20242	143.82233	347.3801	436.59955	54.602882	371.7807	897.63013	203.55777	525.84943	0.29279646	0.70720357	0.88883835	0.11116167	0.75687885	1.8274139	289.33527	1.4620889	0.054789245	3.6859748	1.3166003	0.86277992	260.71875
0	O=C1C(=C)C2CC(OC(=O)C)C3C45CCCC(C)(COC4OC(=O)C)C5CC(OC(=O)C)C13C2OC(=O)C	224.39999	10	0.5	1	5	3.1144195	10.305561	3492	85	0	74	105.55703	1.4264463	36	13	0.16666667	0	78	6	14	0.17948718	72	0	22.573683	18.491199	13.327579	10.023274	1	532.586	38	0	28	0	0	0	0	10	0	0	42	27.783728	19.248194	17.784124	10.723139	0	0.32014427	6.3923173	220	1.7797439	3.2763929	-3.2763929	0.079749629	0.10672113	194.42152	63.789169	0	19.613428	0	58.833996	0	37.013794	49.750259	0	0	0	70.338364	10.015024	0.72371149	0.33172995	0.15950236	0.27628848	0.66827005	0.11678613	364.58817	167.11743	80.353386	139.18738	336.65811	58.833996	3.2750001	-3.276	3.2750001	-3.276	0.079694659	0.10683761	0.72371149	0.33172995	0.15950236	0.27628848	0.66827005	0.11678613	364.58817	167.11743	80.353386	139.18738	336.65811	58.833996	0.079694659	0.10683761	29.490931	10.370242	4.3598614	25.512993	8.9348154	3.7456586	5.9987864	81.30455	53.725452	13.291129	6	0	0	0	23	70.338364	0	0	0	326.46985	77.307541	0	2.6587999	0	36.669468	202.24297	20.926258	13.232388	3.185575	0	0	94.342026	198.73087	12.8843	174.31052	0	13.232388	31.118025	0	94.342026	57.595726	198.73087	131.5	0.78122485	503.77554	681.73199	2.0999999	6.2019644	-315.63574	-3374.5024	-230.36264	-9.8415699	9.8415699	0.076439999	507.54401	277.66537	-6.7507243	123.14336	0.28005666	-7.1556563	1.4487721	65.259613	0.98113817	40.32666	129.77812	0							1.2088484	7028.1987	3.6326802	4.6065712	-295.00656	-3301.4668	-227.78688	-8.78932	8.78932	-0.77563	673.25641	473.29083	199.96562	529.77472	143.48174	1550.0275	655.08734	273.3252	894.94006	0.70298743	0.29701257	0.78688401	0.21311602	2.3022838	0.97301316	512.00879	1.0799196	0.53196388	2.7272832	2.1709373	1.9891675	493.17188
0	O=C1C=CC(=O)C2Cc3ccccc3CC12	224.5	7	0.42857143	0.75	4	2.6409469	7.72299	394	27	10	24	30.736132	1.2806721	8	0	0	11	26	3	0	0	12	0	8.4352989	7.6188021	5.0509825	4.6427345	1	208.21599	16	0	14	0	0	0	0	2	0	0	18	11.120955	9.1209555	7.7540202	6.5993195	0	0.58587331	5.1699252	88	1.7697179	0.94566172	-0.94566172	0.1976137	0.30376396	4.4170794	34.123089	0	16.917038	0	0	0	53.436695	49.019615	0	0	0	27.133842	0	0.8533681	0.70030802	0.14663188	0.14663188	0.29969198	0	157.91351	129.59015	27.133842	27.133842	55.457207	0	0.94599998	-0.94599998	0.94599998	-0.94599998	0.19767442	0.30338266	0.8533681	0.70030802	0.14663188	0.14663188	0.29969198	0	157.91351	129.59015	27.133842	27.133842	55.457207	0	0.19767442	0.30338266	11.111111	4.3491125	1.9660494	7.042407	2.6626968	1.1725401	1.1719872	31.578344	10.661656	6.1226716	2	0	0	0	12	27.133842	0	0	0	135.30211	16.917038	0	2.7750001	0	11.375222	0	0	54.095581	0	0	146.2914	0	0	6.1749001	47.724434	0	0	6.37115	5.1459289	141.14548	11.375222	0	34.139999	0.74055064	185.04736	281.16376	2.9460001	2.1831806	-110.21754	-610.72473	2.1729901	-9.2154398	9.2154398	-1.44113	46.269833	5.8774023	-1.5816203	37.040924	0.0000716	-2.7901275	0.41434848	2.9367387	0.060652029	0.000348597	38.622543	2.203135	-110.37095	-607.22864	-5.5309701	-9.0783005	9.0783005	-1.27196	0.023312012	1728.2435	2.8810143	1.9596984	-102.6745	-597.44531	-6.0213199	-9.2847996	9.2847996	-1.42506	397.16196	182.51115	214.65082	337.59064	59.571312	172.65555	203.05968	32.139668	30.404125	0.45953834	0.54046166	0.85000753	0.1499925	0.43472326	0.51127672	204.96344	1.0093027	0.0000000847	2.8438265	1.5907078	0.000827787	206.29688
0	S=C1NC(C)=C(C(=O)OC)C(N1)c1ccccc1	224.5	8	0.5	1	4	2.7653029	8.0832291	564	28	6	32	54.591316	1.7059786	14	5	0.15151516	6	33	3	5	0.15151516	24	0	11.005343	7.9641018	5.9555779	3.4880338	0	262.33301	18	0	13	0	0	0	2	2	0	1	19	13.120955	8.9996357	8.630229	4.72718	0	0.52150291	5.2479277	90	2.1113727	1.4665364	-1.4665364	0.19950646	0.21473505	57.659992	43.742973	48.622536	0	0	14.708499	0	20.956217	61.274521	0	0	0	13.840703	2.503756	0.88206655	0.37437049	0.062073257	0.11793344	0.62562948	0.05586018	232.25624	98.575195	16.34446	31.052958	164.73401	14.708499	1.4680001	-1.466	1.4680001	-1.466	0.19959128	0.21487039	0.88206655	0.37437049	0.062073257	0.11793344	0.62562948	0.05586018	232.25624	98.575195	16.34446	31.052958	164.73401	14.708499	0.19959128	0.21487039	14.409972	6.43787	3.3217993	11.791424	5.201273	2.658505	3.4072452	38.919102	20.638899	7.3316312	2	0	0	2	10	44.951431	0	0	11.365152	155.22598	37.07843	0	1.5199	36.0215	8.0299854	34.862103	0	3.185575	41.326191	0	88.215919	3.9819686	78.518044	7.2880402	34.862103	0	36.0215	13.109866	0	88.215919	8.0299854	113.90191	82.449997	0.77374244	263.3092	339.04434	1.905	3.5852096	-134.6709	-866.22174	-20.291309	-8.8694	8.8694	-0.65583003	42.740101	5.256691	-0.32943624	31.325871	0.007683777	-2.1827776	0.31687972	2.5845265	0.62978005	3.2484491	31.655308	3.4038038	-136.45842	-862.29608	-21.35136	-8.9961796	8.9961796	-0.57042998	0.19738224	2456.8118	3.0602682	4.6728287	-123.71648	-846.5166	-18.113701	-8.89536	8.89536	-1.12445	475.41147	362.01855	113.39289	446.02939	29.382063	531.44324	166.23398	248.62569	365.20929	0.76148474	0.23851526	0.93819654	0.061803438	1.1178596	0.34966338	281.11612	1.0557324	0.22393553	2.4406343	1.9587806	1.1549528	248.48438
0	O=C(O)CC(C)c1ccc(cc1)C(=O)O	224.5	9	0.44444445	0.80000001	5	2.981035	7.4786272	402	19	6	27	39.308666	1.4558765	12	7	0.25925925	6	27	2	7	0.25925925	19	0	8.3047819	6.5938582	4.554656	3.6991942	0	208.213	15	0	11	0	0	0	0	4	0	0	15	11.422285	7.4222851	7.0029078	4.6935067	0	0.56650949	4.9068904	70	2.3186498	1.5073488	-1.5073488	0.19321072	0.21975875	36.502171	17.061544	0	0	20.648346	29.416998	0	26.718348	43.257484	0	0	0	27.133842	15.535081	0.57121825	0.52084327	0.19729121	0.42878175	0.47915676	0.23149055	123.53954	112.64475	42.668922	92.734268	103.62906	50.065342	1.5089999	-1.508	1.5089999	-1.508	0.19284295	0.21949603	0.57121825	0.52084327	0.19729121	0.42878175	0.47915676	0.23149055	123.53954	112.64475	42.668922	92.734268	103.62906	50.065342	0.19284295	0.21949603	13.066667	5.915	4.1652894	9.6408052	4.2600198	2.9407833	2.7380013	30.569515	15.034484	5.5122275	4	0	0	4	9	0	0	0	0	115.07654	29.416998	54.267685	1.9630001	0	15.490929	23.862217	50.770454	30.233366	0	4.4107962	70.572739	18.868406	33.326015	5.4069099	47.724434	0	50.770454	10.781946	0	89.441139	15.490929	33.326015	74.599998	0.76996744	216.27382	270.41791	1.806	3.7742722	-123.8551	-648.47253	-163.45039	-10.40542	10.40542	-0.78084999	33.425507	4.8017387	-2.0930421	23.904964	0.047139812	-2.9104733	0.20433444	2.3399889	0.33691859	2.127342	25.998007	3.8667307	-124.26294	-642.03503	-156.02548	-10.21289	10.21289	-0.87575001	0.58582115	2387.3081	3.3861043	3.9468045	-115.52129	-635.94543	-167.33456	-10.44523	10.44523	-0.80807	405.61292	221.7189	183.89401	214.69743	190.91548	334.57382	277.31216	37.824898	57.261662	0.54662687	0.45337316	0.52931607	0.47068393	0.82485992	0.68368673	229.67798	1.0591028	0.12816387	2.807631	1.2043583	1.0051315	196.59375
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)c1ccccc1	224.5	13	0.46153846	0.85714287	7	3.4382286	8.7207508	1263	35	17	34	62.706989	1.8443232	11	3	0.081081077	17	37	1	3	0.081081077	19	0	12.603599	8.2735023	7.7856693	4.2707257	0	325.35199	23	0	15	0	0	0	5	2	0	1	26	15.811191	9.828063	11.220346	6.1161566	0	0.46357921	5.7004399	126	1.3270651	1.6656638	-1.6656638	0.16278398	0.15509106	26.718348	46.681892	13.741035	11.190562	13.166624	6.6995511	0	26.718348	81.035141	18.842079	0	3.8753545	33.931049	0	0.7959215	0.58174795	0.13378063	0.2040785	0.41825202	0.070297867	224.9274	164.40196	37.806404	57.672577	118.19801	19.866175	1.666	-1.666	1.666	-1.666	0.16266507	0.15486194	0.7959215	0.58174795	0.13378063	0.2040785	0.41825202	0.070297867	224.9274	164.40196	37.806404	57.672577	118.19801	19.866175	0.16266507	0.15486194	16.467455	7.0869246	3.3833141	12.116801	5.1359396	2.4237344	2.7057025	43.738724	18.201277	8.6417694	2	0	0	1	14	18.842079	0	0	9.4210396	179.15779	64.987785	0	3.0688	0	60.076431	0	50.935009	3.185575	0.69307917	0	164.30215	2.3471277	34.976288	8.6625099	7.0856161	35.102585	51.628086	5.5327024	26.158472	158.78867	0	32.21954	88.559998	0.84049904	282.59998	387.09384	3.5450001	4.4008203	-170.59358	-1116.4451	187.47893	-8.8401299	8.8401299	-1.7718	63.532242	11.923467	0.91397566	40.054424	0.049727086	-5.3708453	-0.44325966	5.8876519	0.56495994	6.0602336	39.140446	4.4142814	-172.38754	-1114.3739	144.14954	-9.3133001	9.3133001	-1.8496	0.90070319	5163.7261	3.9838672	5.0055528	-152.83894	-1083.4573	148.90549	-9.2572899	9.2572899	-1.88924	532.99194	250.36237	282.62958	433.89761	99.094315	417.1037	470.8609	32.267223	53.757198	0.46973011	0.53026992	0.81407917	0.18592085	0.78257036	0.88342965	311.54547	1.1597064	0.13911375	3.5390928	1.5956979	1.3200092	280.54688
0	N(Nc1ccccc1)=C(C)C1=Cc2ccccc2C1	225	11	0.45454547	0.83333331	6	3.267695	8.1613693	781	25	12	35	44.038036	1.2582296	16	4	0.10810811	12	37	2	5	0.13513513	23	0	10.927823	9.9806099	6.4697046	5.772491	0	248.32899	19	0	17	0	0	0	2	0	0	0	21	13.07914	11.664926	9.3264999	8.0100031	0	0.51875818	5.3923173	98	1.4200339	1.0309144	-1.0309144	0.15020135	0.19439539	28.026482	49.353413	0	8.6190128	0	0	0	70.839325	85.784325	0	3.8753545	9.4210396	0	0	0.9631874	0.6639604	0.036812592	0.036812592	0.3360396	0	246.49791	169.92004	9.4210396	9.4210396	85.998909	0	1.03	-1.029	1.03	-1.029	0.15048544	0.19436346	1	0.62996012	0	0	0.37003988	0	255.91895	161.21873	0	0	94.700218	0	0.15048544	0.19436346	13.959184	6.6352043	3.5555556	9.6523895	4.4847713	2.360611	2.2783558	42.788689	18.151312	7.8378577	1	0	0	1	15	9.4210396	0	0	9.4210396	209.92751	13.399102	0	4.1140699	0	20.644976	0	0	6.37115	38.716988	0	158.78867	17.643185	36.082764	8.1296701	0	16.663008	0	9.5567245	20.644976	177.65706	20.399931	33.326015	24.389999	0.66913593	255.91895	371.1189	4.3249998	1.673614	-121.77197	-787.69568	111.08863	-7.96945	7.96945	-0.37792999	66.475861	25.712244	-0.45025328	36.261723	0.000634058	-1.7005811	-0.68505418	3.2609448	1.58039	1.9253676	36.711975	1.5959414	-121.93478	-784.8855	96.373917	-8.3695602	8.3695602	-0.54626	0.22074254	3932.3289	3.9793415	1.7306949	-112.0075	-770.15765	98.56665	-8.2372503	8.2372503	-0.59864998	513.38428	289.75665	221.21413	510.33224	3.0520599	298.44934	227.62933	68.542526	70.820015	0.56440496	0.43089381	0.99405503	0.005944981	0.58133709	0.44338974	289.89499	0.90838224	0.006041659	3.9074926	1.8358912	0.30372202	273.375
0	OC1CCC2C3CCC4CC(OCc5ccccc5)CCC4(C)C3CCC21C	225	15	0.46666667	0.875	8	3.6082549	9.2852936	2097	54	6	66	75.297333	1.1408687	38	6	0.085714288	6	70	0	6	0.085714288	64	0	17.777382	16.921921	11.841273	11.058698	0	382.58798	28	0	26	0	0	0	0	2	0	0	32	19.35516	17.648054	13.504804	12.019205	0	0.40790597	6	162	1.223392	1.7166632	-1.7166632	0.12221386	0.22790648	119.43081	63.149624	0	0	10.324173	0	0	80.520355	98.769875	0	0	0	0	10.271297	0.94615084	0.49562958	0.026855441	0.053849131	0.50437039	0.02699369	361.87067	189.56152	10.271297	20.595469	192.9046	10.324173	1.721	-1.714	1.721	-1.714	0.12202208	0.22812136	0.94615084	0.49562958	0.026855441	0.053849131	0.50437039	0.02699369	361.87067	189.56152	10.271297	20.595469	192.9046	10.324173	0.12202208	0.22812136	19.933594	7.6018324	3.3525095	18.274837	6.9459348	3.0559595	4.5334225	72.702133	43.457867	11.380063	2	0	0	1	26	2.503756	0	0	0	330.15402	0	13.566921	6.2417998	25.385227	0	23.937187	0	20.82876	0	0	88.215919	169.81564	87.578285	11.29578	10.999887	25.385227	17.643185	16.122873	0	278.95782	0	66.652031	29.459999	0.65843928	382.46613	581.0528	6.6339998	1.0314349	-194.92525	-1780.6202	-113.71227	-9.5054703	9.5054703	0.43691	117.63354	23.184484	0.26441333	60.32888	0.004243441	-1.9786468	0.43526277	10.860493	0.076269165	22.820183	60.064465	0.88405144	-195.45146	-1757.3372	-54.158508	-9.3682003	9.3682003	0.23523	0.18743366	9334.3936	4.9394364	1.0594475	-184.52744	-1758.8763	-96.321709	-9.6156797	9.6156797	0.29600999	661.51086	480.84799	180.66286	621.06757	40.443283	827.53943	309.65613	300.18515	517.88324	0.7268936	0.27310643	0.93886226	0.061137743	1.2509838	0.46810439	433.7738	0.92068553	0.067798235	4.6147738	1.4771416	1.2015991	415.54688
0	S=C1NC(C)=C(C(=O)OC(C)C)C(N1)c1cccc([N+](=O)[O-])c1	225	10	0.5	1	5	3.1244714	8.7896519	1138	36	6	40	72.032005	1.8008002	17	8	0.19512194	6	41	4	8	0.19512194	31	0	13.769053	9.4641018	7.4371715	4.5534182	0	335.384	23	0	15	0	0	0	3	4	0	1	24	17.145901	10.447229	10.790602	5.6983771	0	0.43892586	5.5849624	116	2.1373348	1.8606262	-1.8606262	0.15751497	0.16597854	82.764458	39.87978	48.622536	0	0	21.408051	0	58.451572	24.509808	0	0	0	47.771751	2.503756	0.78005224	0.40881282	0.15426113	0.21994779	0.59118718	0.065686658	254.22815	133.23689	50.275509	71.683556	192.67482	21.408051	1.858	-1.858	1.858	-1.858	0.15769644	0.16630785	0.78005224	0.40881282	0.15426113	0.21994779	0.59118718	0.065686658	254.22815	133.23689	50.275509	71.683556	192.67482	21.408051	0.15769644	0.16630785	19.326389	8.3927336	4.9886622	15.776988	6.7840919	4.0024076	4.6535883	47.143482	25.174519	8.7595053	2	0	0	2	12	44.951431	0	0	11.365152	175.06252	77.70903	0	2.2067001	36.0215	15.115602	41.330753	50.935009	3.185575	5.9423227	0	70.572739	3.9819686	147.92682	8.8746796	41.94772	0	86.956512	19.578516	2.7567475	70.572739	8.0299854	145.17007	128.27	0.81442481	325.91171	411.80472	2.6800001	4.5177889	-184.20432	-1309.7255	-24.41832	-9.1019402	9.1019402	-1.24289	52.625427	11.399345	-3.3198874	36.293404	0.013198799	-6.6979914	1.0994862	3.761301	0.73789132	0.058693878	39.613293	4.3818231	-186.15836	-1295.7953	-8.0498199	-9.3036499	9.3036499	-1.36035	1.1316092	4267.5562	3.567126	4.4111419	-168.39792	-1279.2822	-35.151329	-9.1257401	9.1257401	-1.46328	545.6557	374.24246	171.41324	449.28992	96.365776	695.34247	318.48578	202.82922	376.85669	0.68585825	0.31414175	0.82339454	0.17660546	1.2743247	0.58367538	346.00473	1.1181214	0.19064419	2.5640111	2.3477552	1.1195195	299.95312
0	BrC(c1cccc(c1)C(Br)C(Br)C(=O)O)C(Br)C(=O)O	225	10	0.5	1	5	3.156678	8.3533325	837	31	6	30	54.967888	1.8322629	10	8	0.26666668	6	30	2	8	0.26666668	22	0	16.18557	6.6188021	9.0337696	3.6427345	1	537.82397	20	4	12	0	0	0	0	4	0	0	20	15.447229	7.4472294	9.2517958	4.6329932	0	0.4689956	5.321928	96	2.6311729	1.7963855	-1.7963855	0.15289256	0.18392512	8.5307722	25.592316	0	0	20.648346	29.416998	0	4.4170794	223.51901	0	0	0	27.133842	15.535081	0.73862463	0.76271141	0.12026412	0.26137537	0.23728858	0.14111124	262.05917	270.60501	42.668922	92.734268	84.188431	50.065342	1.796	-1.794	1.796	-1.794	0.15311804	0.18394649	0.73862463	0.76271141	0.12026412	0.26137537	0.23728858	0.14111124	262.05917	270.60501	42.668922	92.734268	84.188431	50.065342	0.15311804	0.18394649	18.049999	7.8520408	4.7647057	23.370689	10.304672	6.314631	12.041365	43.19593	18.00807	8.8408518	4	0	0	4	14	0	0	0	0	251.15929	29.416998	54.267685	4.4457998	0	15.490929	56.285084	50.770454	6.37115	0	0	70.572739	8.5606508	183.81638	9.0701599	47.724434	0	50.770454	23.492453	0	70.572739	15.490929	183.81638	74.599998	1.3092198	354.79346	410.7973	4.8210001	3.089793	-189.47707	-1088.5323	-128.22096	-10.05119	10.05119	-0.64249998	49.348705	13.901608	-3.0658171	32.607166	0.18930073	-4.8936462	1.499535	3.5320835	1.5198858	-2.380986	35.672981	3.0948267	-188.85884	-1083.8533	-125.52526	-10.02403	10.02403	-0.83451003	0.42844665	7181.5078	3.6541615	3.0641494	-180.63837	-1088.7249	-141.1906	-10.1214	10.1214	-1.39724	527.99786	137.06598	390.93188	380.80676	147.19112	246.1705	701.33179	253.86591	455.16132	0.25959572	0.74040431	0.72122782	0.27877218	0.46623391	1.3282853	335.86667	1.6885325	0.16996747	2.9099185	1.4979692	1.1996753	318.51562
0	[S+2]([O-])([O-])([O-])O.[N+]=1c2ccccc2NC(C)=CC=1C	225	6	0.83333331	5	1	2.3435569	7.2860804	240	20	6	32	58.643284	1.8326026	14	3	0.09375	6	32	2	3	0.09375	24	0	10.783455	6.8867512	6.4524231	3.4047005	0	270.30899	18	0	11	0	0	0	2	4	0	1	18	13.759149	7.8449349	8.2540197	4.621027	0	0.50325835	5.1699252	86	0.000000013	1.7587117	-1.7587117	0.25765845	0.18332519	68.8498	54.863422	8.6190128	6.6995511	6.6995511	0	8.6190128	37.702133	24.509808	0	0	0.13689101	48.161674	10.208881	0.73160982	0.43886828	0.21270041	0.26839015	0.56113172	0.055689748	201.24373	120.71939	58.507446	73.826012	154.35036	15.318564	1.761	-1.756	1.761	-1.756	0.25724021	0.18337131	0.73160982	0.41451249	0.21270041	0.26839015	0.58548754	0.055689748	201.24373	114.01984	58.507446	73.826012	161.0499	15.318564	0.25724021	0.18337131	16.055555	6.9632001	7.2589793	13.831044	5.9423709	6.1518536	4.5660663	37.003101	24.058899	6.8199115	1	3	2	1	7	48.024784	48.024784	11.365152	11.365152	137.85938	43.31097	16.008261	-0.37220001	39.716282	93.025032	9.800581	0	0	2.7567475	0	88.215919	0	72.165527	6.7041402	89.04306	22.930752	0	2.7567475	23.524246	88.215919	2.7567475	76.452614	97.440002	0.83128339	275.06973	325.17068	1.193	5.5965209	-151.38792	-885.39673	-126.19992	-8.1577797	8.1577797	-0.59647	56.362892	27.297215	-31.777842	17.692122	0.003138148	-29.316626	-0.18600363	4.4155951	14.98143	7.1408253	49.469963	5.6867967	-153.04597	-869.89435	37.715858	-8.6292601	8.6292601	-1.7047499	3.8112674	2991.6082	3.3267648	6.4446487	-138.9839	-876.80994	-145.10052	-8.6571798	8.6571798	-0.87106001	477.05328	290.50339	178.56061	367.26932	109.78397	511.57645	313.55243	111.94276	198.02402	0.60895371	0.37429911	0.76987064	0.23012938	1.0723675	0.65726924	273.83612	1.1280501	0.032632899	2.8281262	2.2011395	0.51088905	239.625
0	O=C1N(C)C=C(CCC(=O)O)C(=O)N1C	225	8	0.5	1	4	2.8014851	7.5107145	372	22	0	27	46.833088	1.7345588	12	6	0.22222222	0	27	4	6	0.22222222	23	0	8.5579491	5.9915638	4.4052076	1.7457819	0	212.205	15	0	9	0	0	0	2	4	0	0	15	11.585422	6.4307213	6.930428	2.0580783	0	0.56650949	4.9068904	72	2.52264	1.6889592	-1.6889592	0.19624023	0.19613254	116.78701	4.2653861	0	0	10.324173	27.65803	17.440542	8.701313	0	0	0	13.566921	27.133842	7.7675405	0.55534613	0.24468607	0.20744443	0.4446539	0.75531393	0.23720945	129.75371	57.169617	48.468304	103.89104	176.47514	55.422745	1.689	-1.688	1.689	-1.688	0.19597395	0.19609004	0.55534613	0.24468607	0.20744443	0.4446539	0.75531393	0.23720945	129.75371	57.169617	48.468304	103.89104	176.47514	55.422745	0.19597395	0.19609004	13.066667	5.3650794	3.2256	9.375	3.7485828	2.2049999	2.3428643	29.249516	19.952484	5.2020745	4	0	0	2	6	27.133842	0	0	0	121.92396	45.098572	27.133842	0.25889999	0	24.082832	47.724434	25.385227	0	68.97995	0	17.214357	37.736813	23.862217	5.0881801	71.586647	6.2486277	25.385227	3.185575	0	54.951168	17.834204	65.794373	77.919998	0.81048298	233.64476	261.82535	-1.097	6.8574414	-130.67113	-709.61279	-140.81245	-9.8486605	9.8486605	-0.64346999	22.403131	5.9822912	-10.46572	23.820057	0.026273955	-5.186996	0.22837526	2.0314913	8.2059984	-9.6853561	34.285778	6.1912198	-131.142	-703.22546	-145.0594	-9.9747105	9.9747105	-0.65746999	0.85086221	1826.5505	2.933851	7.2425799	-119.32427	-693.66785	-166.22781	-9.7855196	9.7855196	-0.93391001	393.27536	293.21906	100.05631	255.38727	137.88809	495.24698	168.89505	193.16273	326.35193	0.74558204	0.25441796	0.64938539	0.35061461	1.2592881	0.42945752	217.74409	1.1128417	0.060401607	2.5028031	1.7650595	0.61510742	190.6875
0	Nc1ccc(cc1)C=CC1=[N+]=C2C=CC=CC2=N1	225	11	0.45454547	0.83333331	6	3.2404358	7.9917469	682	23	6	30	40.828922	1.3609641	12	3	0.09375	6	32	6	4	0.125	20	0	9.7452803	8.2735023	5.7425032	4.559401	0	234.282	18	0	15	0	0	0	3	0	0	0	20	12.372033	9.957819	8.8096628	6.5993195	0	0.53921634	5.321928	94	1.3972473	1.1815749	-1.1815749	0.13764396	0.2558066	6.6995511	42.653858	23.937576	11.190562	0	0	0	70.18261	61.274521	0	5.6825762	5.6825762	0	6.6511192	0.94728178	0.63889819	0.052718248	0.052718248	0.36110178	0	221.62126	149.4734	12.333695	12.333695	84.481552	0	1.895	-0.89700001	1.895	-0.89700001	0.22110818	0.33667782	0.86646664	0.50549918	0.028429059	0.13353333	0.49450079	0.10510428	202.71417	118.26405	6.6511192	31.240784	115.69091	24.589664	0.22110818	0.33667782	13.005	5.9698215	3.3217993	8.4984856	3.7928009	2.0666294	1.7907258	37.701515	15.098484	7.1208825	2	0	0	1	11	11.365152	0	0	17.742489	160.29349	31.289217	0	2.8669	32.897186	3.8594465	0	0	3.185575	36.327808	0	158.78867	17.643185	2.7567475	7.6551399	0	33.57106	0	5.9423227	2.7567475	191.68585	21.50263	0	50.740002	0.70173812	233.95496	333.85959	3.825	5.3200407	-117.19563	-690.27643	151.80943	-8.6080999	7.8777699	-5.2650199	137.73416	35.594975	-1.2783523	28.389212	2.2088964	-4.398715	-5.1562786	47.240299	69.896278	29.45706	29.667564	2.3110523	-117.33706	-688.38354	119.61984	-8.9144297	8.30198	-5.4774399	0.28895047	3947.2432	4.1046629	1.4601113	-106.04774	-672.18701	129.40144	-8.3639402	8.9513798	-5.93823	486.0546	257.31226	228.74234	455.57843	30.476147	303.62845	270.37344	28.569912	33.255013	0.52938962	0.47061038	0.93729889	0.062701076	0.62467974	0.55626148	267.82501	0.97942698	0.00532575	4.3583956	1.3202647	0.31806585	239.20312
0	[S+2]([O-])([O-])(O)c1cccc(c1)C(=O)O.Nc1ccccc1	225	6	0.5	1	3	2.4378409	7.4382658	282	22	12	33	58.643932	1.7770889	13	5	0.15151516	12	33	1	5	0.15151516	20	0	11.117419	7.1961522	6.858552	3.9820509	0	295.315	20	0	13	0	0	0	1	5	0	1	20	15.173362	8.6733618	9.3035488	5.7828231	0	0.4689956	5.321928	94	0.0000000112	1.9936655	-1.9936655	0.14944446	0.1642634	18.954454	63.17609	28.750809	0	10.324173	18.893101	0	36.764713	49.019615	0	0	32.016521	23.775803	14.418659	0.66420031	0.52684397	0.23712401	0.33579969	0.47315601	0.098675691	196.66568	155.99532	70.210983	99.428261	140.09863	29.217274	1.9960001	-1.992	1.9960001	-1.992	0.14929859	0.16415663	0.66420031	0.52684397	0.23712401	0.33579969	0.47315601	0.098675691	196.66568	155.99532	70.210983	99.428261	140.09863	29.217274	0.14929859	0.16415663	18.049999	8.4444447	7.0255103	14.500504	6.7000446	5.523665	4.8577008	39.558308	20.985691	7.5421901	5	0	0	4	11	32.016521	0	0	17.742489	148.66959	32.920834	43.142105	1.3346	55.827938	55.917152	8.583149	25.385227	27.047791	1.5507339	0	158.78867	0	2.7567475	7.3660302	72.033905	22.930752	26.935961	3.185575	2.7567475	191.68585	7.7454643	8.583149	117.69	0.83540434	296.09393	353.49948	1.813	6.6668248	-166.80724	-1009.0848	-158.66357	-9.0355902	9.0355902	-1.21313	45.659187	10.651311	-6.1115193	23.792507	0.040632151	-10.563454	-0.040189128	2.4895	4.7403145	8.7254267	29.904026	7.5580635	-168.50945	-982.38983	-7.3831701	-9.2383604	9.2383604	-1.88253	1.4574451	3871.6177	3.6207912	6.6098394	-154.25143	-984.74792	-161.70042	-9.0869503	9.0869503	-1.1265	496.04239	276.66357	219.37881	332.25363	163.78873	552.22046	437.00259	57.284752	115.21788	0.55774182	0.44225821	0.66980898	0.33019102	1.1132526	0.88097835	305.76776	1.1475507	0.14565596	3.1523526	1.5403272	1.2030922	257.34375
0	O=C1C2Cc3ccccc3CC2C(=O)C2Cc3ccccc3CC12	225.5	11	0.45454547	0.83333331	6	3.166868	8.8909397	1206	47	12	44	53.668934	1.2197485	20	0	0	12	48	2	0	0	34	0	13.573127	12.75663	8.9315224	8.5232744	0	316.39999	24	0	22	0	0	0	0	2	0	0	28	16.258783	14.258784	11.720346	10.565646	0	0.46012789	5.8073549	140	1.3847303	1.3154647	-1.3154647	0.10751213	0.22559115	51.184631	34.123089	16.917038	0	0	0	0	43.639412	98.03923	0	0	0	27.133842	0	0.89988887	0.62283868	0.10011112	0.10011112	0.37716129	0	243.9034	168.81248	27.133842	27.133842	102.22476	0	1.318	-1.3099999	1.318	-1.3099999	0.10698027	0.22671756	0.89988887	0.62283868	0.10011112	0.10011112	0.37716129	0	243.9034	168.81248	27.133842	27.133842	102.22476	0	0.10698027	0.22671756	16.193878	6.3106575	2.6441207	12.098514	4.6503162	1.929216	2.3442461	53.659859	23.78014	9.3990183	2	0	0	0	20	27.133842	0	0	0	207.37025	16.917038	0	3.20048	0	11.375222	47.724434	0	30.385485	75.473625	0	141.14548	0	0	9.1674004	47.724434	0	17.643185	12.7423	0	216.61909	11.375222	0	34.139999	0.70498323	271.03723	448.80499	2.392	0.42466104	-161.8856	-1226.6826	-39.780891	-9.3967695	9.3967695	0.30436	64.096962	5.0257158	-2.6509876	50.772202	0.056326356	-3.6055701	0.015560526	6.0444655	0.052963458	2.1826873	53.423191	0.55937552	-162.14935	-1212.1566	-23.20928	-9.4186602	9.4186602	0.00948	0.083482273	5120.0093	4.0226951	0.38796392	-151.86913	-1205.597	-37.007801	-9.4909296	9.4909296	0.18826	546.43372	334.98734	211.44638	498.46921	47.964508	441.51331	276.99475	123.54095	164.51855	0.61304295	0.38695705	0.91222262	0.087777361	0.80799061	0.50691372	329.02835	0.98552585	0.022569416	3.9939435	1.5773939	0.60001493	321.04688
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1ccccc1)C(C)C	225.5	9	0.44444445	0.80000001	5	2.9428592	8.0476179	587	27	11	34	52.868019	1.5549418	16	4	0.11111111	11	36	0	4	0.11111111	25	0	11.391914	8.378315	7.0950913	3.3153841	0	260.36499	18	0	13	0	0	0	4	0	0	1	20	12.53517	9.2591486	8.7540197	4.3045306	0	0.53921634	5.321928	96	1.657818	1.2670022	-1.2670022	0.15322581	0.22761405	35.212204	71.240196	0	24.357187	0	0	0	37.495354	81.035141	18.842079	0	0	0	0	1	0.51223606	0	0	0.48776394	0	268.18216	137.37257	0	0	130.80959	0	1.2640001	-1.267	1.2640001	-1.267	0.15348101	0.2273086	1	0.51223606	0	0	0.48776394	0	268.18216	137.37257	0	0	130.80959	0	0.15348101	0.2273086	13.005	5.5510206	2.6592798	10.780306	4.5470214	2.1591828	2.723238	40.848686	25.051311	7.435761	3	0	0	0	12	18.842079	0	0	0	213.59416	24.357187	0	2.7146001	0	38.349422	3.9819686	16.804737	0	0.69307917	0	93.729416	0	116.88232	7.3362999	0	38.349422	0.69307917	3.9819686	5.513495	106.22667	16.804737	98.871574	33.950001	0.74739683	268.18216	348.36249	3.4679999	7.8406653	-125.93563	-840.24719	118.14621	-8.28901	8.28901	-0.21826001	37.252331	7.4715805	-0.83686876	29.275206	0.017940324	0.44309831	0.42851076	3.034662	0.081429638	-2.9755695	30.112074	7.3462076	-127.71759	-839.11786	69.279572	-8.9623404	8.9623404	-0.38894999	0.79897481	2728.5664	3.2372479	8.4071398	-113.63213	-816.56537	83.223137	-8.7625704	8.7625704	-0.45860001	480.5228	267.07782	213.44498	479.14719	1.3756071	337.58636	270.43478	53.632854	67.151596	0.55580676	0.44419321	0.99713725	0.00286273	0.70253974	0.56279284	277.63638	1.026891	0.12225915	3.0763912	1.5918242	1.0756779	253.54688
0	s1cc([nH0]c1C(=NNc1cccc([N+](=O)[O-])c1)C#N)c1ccc(C)cc1	225.5	15	0.46666667	0.875	8	3.6720603	9.080327	1906	37	17	39	69.356682	1.7783765	13	7	0.17073171	17	41	2	8	0.19512194	21	1	14.526248	10.196153	8.4576778	5.1814094	0	363.401	26	0	18	0	0	0	5	2	0	1	28	18.518297	12.112519	12.562881	7.3264999	0	0.41210872	5.8073549	132	1.4300946	1.8193477	-1.8193477	0.14987125	0.14198993	44.005516	57.791672	20.299505	35.079182	0	6.6995511	0	33.211121	77.714027	0	31.038883	0	39.613625	0	0.86593497	0.52562177	0.11467151	0.13406502	0.47437826	0.01939352	299.13989	181.57765	39.613625	46.313175	163.87543	6.6995511	1.8200001	-1.819	1.8200001	-1.819	0.15000001	0.14183617	0.86593497	0.52562177	0.11467151	0.13406502	0.47437826	0.01939352	299.13989	181.57765	39.613625	46.313175	163.87543	6.6995511	0.15000001	0.14183617	20.727041	9.9722996	5.75	14.409913	6.8233557	3.8896101	3.7816908	50.35231	20.387691	10.047186	3	0	0	1	15	32.846104	0	0	9.4210396	222.1662	69.404869	0	4.3665042	0	44.516121	0	98.596107	4.115149	16.663008	0	162.90381	0	70.117195	10.11561	7.0856161	64.507896	50.935009	20.716896	29.344046	156.96149	2.7567475	64.603706	106.89	0.80347639	345.45309	452.28583	4.0570002	6.3008366	-188.48964	-1238.3505	171.24973	-8.7452803	8.7452803	-1.40011	73.87748	15.729167	-1.0783076	49.158714	0.000192073	-7.8173184	1.1987119	4.1068964	0.62048215	3.6837995	50.237022	6.9303513	-190.22322	-1236.6927	161.74077	-9.0205202	9.0205202	-1.51263	1.5139102	9859.9512	5.2088795	6.7126937	-169.59143	-1202.3894	154.98994	-9.0439901	9.0439901	-1.7164201	621.07745	338.10745	282.96997	533.03046	88.046967	615.35559	514.72235	55.137489	100.6332	0.54438859	0.45561141	0.85823512	0.14176488	0.99078721	0.82875717	367.25153	1.0876199	0.001375361	5.4841847	1.5711232	0.2033857	334.125
0	O=C1C(=C)C2CC(OC(=O)C)C3C45CCCC(C)(COC4O)C5CC(OC(=O)C)C13C2OC(=O)C	225.8	9	0.44444445	0.80000001	5	3.0176036	10.065729	2788	81	0	69	97.773697	1.4170101	34	11	0.15068494	0	73	5	12	0.16438356	68	0	20.704399	16.991199	12.441827	9.5232744	1	490.54898	35	0	26	0	0	0	0	9	0	0	39	25.499271	17.670843	16.390278	10.145789	0	0.34185782	6.2854023	206	1.7645584	3.0939384	-3.0939384	0.083822571	0.11844935	162.87769	63.789169	0	19.613428	10.324173	44.125496	0	37.013794	49.750259	0	0	0	54.267685	17.782564	0.72472745	0.34559089	0.15678631	0.27527255	0.65440911	0.11848624	333.04434	158.8143	72.050247	126.49992	300.72995	54.449669	3.0910001	-3.0929999	3.0910001	-3.0929999	0.083791651	0.11833172	0.72472745	0.34559089	0.15678631	0.27527255	0.65440911	0.11848624	333.04434	158.8143	72.050247	126.49992	300.72995	54.449669	0.083791651	0.11833172	26.60092	9.0395508	3.6251562	23.349035	7.9027996	3.1601193	5.2720785	75.648964	48.665039	12.253713	6	0	0	1	22	56.771439	0	0	0	297.0614	60.095287	13.566921	2.0880001	25.385227	28.924004	167.38086	20.926258	13.232388	3.185575	0	0	94.342026	165.40485	11.92958	139.44841	25.385227	13.232388	31.118025	0	94.342026	49.850262	165.40485	125.43	0.77919877	459.54425	629.55566	1.511	4.0868011	-289.55676	-2915.1118	-254.5475	-9.7967701	9.7967701	-0.044520002	230.50679	111.07365	-7.1978545	66.496574	0.088221744	-7.2642074	-0.45149183	27.74757	1.1384571	25.552258	73.694427	0							0.96153307	6580.5137	3.6625934	4.0554085	-270.7825	-2871.6091	-256.58676	-10.02484	10.02484	-0.09471	669.32385	495.60928	173.71458	517.3457	151.97818	1531.9283	537.29926	321.89468	994.62903	0.7404626	0.25953743	0.77293777	0.22706224	2.2887697	0.80274922	478.21796	1.0836746	0.33875403	2.7912636	2.4388037	1.6245874	452.67188
0	O=C1C(=C)C2CC(OC(=O)C)C3C1(C2OC(=O)C)C(OC(=O)C)CC1C(C)(C)CCCC31COC(=O)C	225.8	10	0.5	1	5	3.118248	10.227643	3324	78	0	75	104.6049	1.3947319	38	15	0.1923077	0	78	6	16	0.20512821	72	0	22.588083	18.913849	13.067498	10.234599	1	518.60297	37	0	28	0	0	0	0	9	0	0	40	27.499271	19.670843	17.178953	10.934464	0	0.32120815	6.321928	208	1.9915603	3.055496	-3.055496	0.084877178	0.103037	207.21768	59.523781	0	8.458519	0	58.833996	0	37.013794	68.49794	0	0	0	67.834602	10.015024	0.73582363	0.35439315	0.1504645	0.26417637	0.64560688	0.11371188	380.7117	183.36136	77.849632	136.68362	334.03397	58.833996	3.0539999	-3.056	3.0539999	-3.056	0.084806807	0.10307591	0.73582363	0.35439315	0.1504645	0.26417637	0.64560688	0.11371188	380.7117	183.36136	77.849632	136.68362	334.03397	58.833996	0.084806807	0.10307591	29.969999	10.766602	4.9168243	25.821617	9.2362537	4.2048273	6.4458108	81.836136	53.995865	13.3255	5	0	0	0	23	67.834602	0	0	0	341.1698	77.307541	0	3.3224001	0	36.669468	182.71658	20.926258	13.232388	3.185575	0	0	94.342026	232.05688	12.9644	163.31064	0	13.232388	22.591522	0	94.342026	57.595726	232.05688	122.27	0.75712144	517.39532	684.96667	2.849	5.9485288	-303.02969	-3218.261	-245.75746	-9.5216599	9.5216599	0.32102001	237.8111	114.20796	-8.3349257	68.338379	0.11903659	-4.9400296	-0.44648781	29.760942	0.51346624	25.841726	76.671211	4.7674923	-304.03201	-3139.1047	-168.37241	-10.20527	10.20527	0.14538001	1.0205159	7024.2715	3.6802993	5.9019451	-283.72305	-3170.4807	-252.11778	-9.7916899	9.7916899	0.21665999	693.22168	499.53162	193.69005	565.91547	127.30621	1525.5696	591.91681	305.84158	933.65277	0.72059435	0.27940565	0.81635571	0.18364431	2.2006953	0.85386366	529.38696	1.0488747	0.49091667	2.7145636	2.4253333	1.901971	494.4375
0	O=C(NN)c1c[nH0+]([O-])ccc1C	225.8	6	0.5	1	3	2.407438	6.87676	192	16	6	21	37.302967	1.7763319	9	4	0.19047619	6	21	1	4	0.19047619	14	0	6.5731111	4.2320509	3.3524549	1.9106836	1	167.168	12	0	7	0	0	0	3	2	0	0	12	9.1378279	4.8533711	5.6470656	2.5605135	0	0.65002245	4.5849624	56	2.5190039	1.643172	-1.643172	0.16541412	0.33483103	25.051062	4.2653861	27.977337	42.110844	0	12.949531	0	20.956217	0	0	0	10.389583	17.442276	16.965525	0.67577541	0.36917874	0.25151843	0.32422459	0.63082123	0.072706155	120.36085	65.753601	44.797382	57.746914	112.35416	12.949531	1.6440001	-1.643	1.6440001	-1.643	0.16545013	0.33475351	0.67577541	0.36917874	0.25151843	0.32422459	0.63082123	0.072706155	120.36085	65.753601	44.797382	57.746914	112.35416	12.949531	0.16545013	0.33475351	10.083333	4.296875	2.4930749	7.3753104	3.043287	1.721254	1.8704321	23.225138	11.094863	4.3238087	3	0	0	2	6	30.532444	0	0	9.4210396	90.233032	12.949531	21.480953	-0.76808	54.70948	5.2587838	0	26.836138	30.233366	0	0	52.071899	0	33.326015	4.1792598	27.908802	0	44.724369	6.37115	32.774666	52.071899	5.2587838	33.326015	80.580002	0.8018508	178.10776	208.47768	-0.285	3.4782288	-98.814964	-480.39954	24.00009	-9.1033001	9.1033001	-0.90592003	30.783207	3.7531974	-2.2370121	19.406073	0.011705894	-14.077278	0.54249609	1.9274137	0.44113454	5.1423211	21.643085	3.5632224	-99.083832	-478.1915	28.5868	-9.0504303	9.0504303	-1.08073	1.2572634	1055.2454	2.5124657	2.8451779	-88.44104	-463.95447	9.4807301	-9.3580103	9.3580103	-1.13397	351.14459	236.24588	114.89872	254.01555	97.129059	388.38821	188.77859	121.34716	199.60962	0.67278802	0.32721198	0.72339296	0.27660701	1.1060635	0.53760928	184.88911	1.091598	0.057954017	2.2318859	1.6293347	0.53729618	153.14062
0	O=C1CCC2(C)C(CCC3C2CCC2(C)C(=O)CCC32O)C1	226	10	0.5	1	5	2.9325483	8.6528368	885	50	0	50	62.121361	1.2424272	28	3	0.056603774	0	53	2	3	0.056603774	51	0	13.859722	12.596012	9.0855274	8.4536724	0	304.42999	22	0	19	0	0	0	0	3	0	0	25	15.750712	12.750712	10.311132	8.6564322	0	0.47938794	5.643856	134	1.6807132	1.4212216	-1.4212216	0.14790778	0.27252352	141.26936	0	16.917038	0	10.324173	0	0	52.207878	37.495354	0	0	0	27.133842	7.7675405	0.84570724	0.42510462	0.11907053	0.15429278	0.57489538	0.035222236	247.88963	124.60461	34.901382	45.225555	168.51057	10.324173	1.4220001	-1.42	1.4220001	-1.42	0.14767933	0.2725352	0.84570724	0.42510462	0.11907053	0.15429278	0.57489538	0.035222236	247.88963	124.60461	34.901382	45.225555	168.51057	10.324173	0.14767933	0.2725352	15.5232	4.7619047	1.8554688	14.249318	4.3524628	1.6906797	2.8190739	54.516205	32.525795	8.4442472	3	0	0	1	17	27.133842	0	0	0	207.71896	16.917038	13.566921	3.2822001	25.385227	11.375222	47.724434	0	13.232388	0	0	0	169.81564	66.652031	8.3200798	47.724434	25.385227	13.232388	0	0	169.81564	11.375222	66.652031	54.369999	0.70251024	293.1152	433.34598	2.2490001	2.7650635	-163.96738	-1348.6711	-149.4838	-10.13414	10.13414	0.79677999	93.180901	22.209686	-1.0627736	43.234657	0.2800521	-6.3548555	0.30040395	9.3260241	0.093893789	17.830082	44.297428	2.2902789	-164.45271	-1328.7101	-94.09523	-10.4041	10.4041	0.58867002	0.56968886	3499.6975	3.3905609	2.6362865	-154.62457	-1330.9257	-149.48373	-10.35693	10.35693	0.72788	488.79236	357.43781	131.35455	397.62347	91.168907	508.27658	186.52347	226.08327	321.75311	0.73126715	0.26873282	0.81348133	0.18651868	1.0398619	0.38160062	320.02048	0.99670142	0.19285244	2.8356125	1.5400374	1.2452583	305.4375
0	O=C1C=C(NNc2[nH0]c[nH0]c3[nH0]([nH0]cc32)C)C(=O)c2ccccc12	226	12	0.5	1	6	3.345443	8.8665686	1363	41	15	36	61.587975	1.710777	12	4	0.1025641	16	39	3	4	0.1025641	20	0	12.646803	9.0414515	7.1942544	3.9433756	1	320.31198	24	0	16	0	0	0	6	2	0	0	27	16.681435	10.568549	11.647867	5.5412416	0	0.44886449	5.7548876	132	1.3553936	2.0817194	-2.0817194	0.098804154	0.13796504	52.706829	51.246323	53.930901	19.649082	8.458519	0	0	0	49.019615	0	9.4210396	19.115862	27.133842	0	0.81179357	0.36015424	0.15910755	0.18820642	0.63984579	0.029098874	235.97379	104.69036	46.249702	54.708221	185.99165	8.458519	2.0799999	-2.0810001	2.0799999	-2.0810001	0.099038459	0.13791446	0.81179357	0.36015424	0.15910755	0.18820642	0.63984579	0.029098874	235.97379	104.69036	46.249702	54.708221	185.99165	8.458519	0.099038459	0.13791446	17.415638	7.3188691	3.3599999	11.573738	4.769022	2.1584795	2.2998087	44.365517	19.654484	8.6077871	5	0	0	2	11	47.920033	0	0	18.842079	164.65758	45.997715	0	1.6021	17.888229	81.274086	0	0	54.095581	2.7567475	0	126.50408	0	35.225109	8.6529398	47.724434	52.010635	17.888229	9.1278973	24.504423	122.21581	11.375222	32.897186	101.8	0.80231148	290.68201	399.23648	0.66153002	2.3392437	-177.39792	-1171.6101	133.65707	-8.9732199	8.9732199	-1.6775301	60.333683	12.163448	-1.2495284	44.6996	0.000340714	-2.6683543	0.66939127	2.5747404	1.2307614	0.22616354	45.949127	2.2819369	-177.73528	-1168.7949	82.557373	-9.3330898	9.3330898	-1.42553	0.21190596	5871.4185	4.2813911	2.378212	-157.74184	-1140.7924	81.799301	-8.82061	8.82061	-1.71955	543.81598	379.24582	164.57013	458.65338	85.162598	788.83136	342.47046	214.67569	446.36087	0.69737899	0.30262101	0.84339815	0.15660186	1.4505483	0.6297543	312.78174	1.100374	0.00233642	4.3917208	1.7394161	0.21228054	291.09375
0	N(=Nc1ccc(N=Nc2cc(c(N=Nc3ccc(N=Nc4ccccc4)cc3)cc2C)C(C)C)cc1)c1ccccc1	226	27	0.48148149	0.9285714	14	4.4589219	10.437903	8200	61	30	72	100.05415	1.3896409	30	12	0.15789473	30	76	4	16	0.21052632	42	0	23.702065	20.124355	13.651032	11.062178	0	550.66998	42	0	34	0	0	0	8	0	0	0	46	29.149843	23.492989	20.53001	15.264024	0	0.29547828	6.523562	214	0.96154773	2.2230682	-2.2230682	0.040462188	0.067164168	42.653858	138.90413	0	0	0	0	0	194.73341	111.02478	75.368317	0	0	0	0	1	0.6773361	0	0	0.32266393	0	562.68451	381.1265	0	0	181.55798	0	2.2249999	-2.2219999	2.2249999	-2.2219999	0.040449437	0.067056708	1	0.6773361	0	0	0.32266393	0	562.68451	381.1265	0	0	181.55798	0	0.040449437	0.067056708	33.365784	17.629669	10.803324	22.178522	11.591897	7.0498118	6.1212173	88.643791	38.07621	16.678389	8	0	0	0	26	75.368317	0	0	0	411.02087	53.596409	0	12.78002	0	0	0	0	6.37115	133.30406	4.4107962	352.86368	0	122.03203	16.774	0	133.30406	0	10.781946	22.05398	352.86368	0	99.978043	98.879997	0.70377117	562.68451	782.45599	11.441	0.64465261	-278.13916	-2359.9919	317.49414	-8.9573202	8.9573202	-1.00556	119.75154	4.2730918	-3.4955163	82.851402	0.1030467	2.525553	-0.10876286	9.5849333	0.9847272	23.047836	86.346916	0.48911041	-278.5192	-2365.4885	250.21442	-9.0363197	9.0363197	-0.66640002	0.046137784	36331.934	8.1226654	0.48931584	-250.73068	-2322.6448	273.46732	-8.9533005	8.9533005	-0.68208998	997.31824	541.26208	456.05618	997.31824	0	1204.3081	1013.3568	85.205902	190.95131	0.54271752	0.45728248	1	0	1.2075465	1.0160817	619.52222	0.98216087	0.013233814	8.079854	1.8090518	0.92949283	560.67188
0	Clc1ccc(Cl)c(N2C(=O)C3ON=C(C(=O)c4c([nH0]([nH0]c4C(=O)OCC)c4ccc(C)cc4)C)C3C2=O)c1	226	16	0.5	1	8	3.7261746	10.230998	4457	70	17	58	105.60313	1.8207436	20	10	0.16129032	17	62	5	10	0.16129032	40	0	21.909389	15.403259	12.34258	7.7158666	0	555.37396	38	0	26	2	0	0	4	6	0	0	42	27.300236	17.317108	18.133137	9.9611273	0	0.32014427	6.3923173	210	1.35808	3.0068216	-3.0068216	0.10468035	0.10326659	47.173607	84.432091	6.6995511	11.60448	21.408051	12.949531	14.708499	117.51756	85.88224	10.885262	9.4210396	5.9023595	54.267685	2.503756	0.76977736	0.59004128	0.12912962	0.23022266	0.40995875	0.10109303	373.61581	286.37988	62.673798	111.73988	198.97581	49.066082	3.0050001	-3.007	3.0050001	-3.007	0.10482529	0.10342534	0.76977736	0.59004128	0.12912962	0.23022266	0.40995875	0.10109303	373.61581	286.37988	62.673798	111.73988	198.97581	49.066082	0.10482529	0.10342534	29.490931	12.081633	5.4775991	23.181456	9.4314251	4.2554312	5.753531	72.667862	34.32814	13.95645	6	0	0	0	19	74.573982	0	0	0	304.2308	90.969955	0	4.1523399	3.1243138	45.146969	76.411736	20.926258	64.019875	19.399862	0	133.26025	0	181.03207	13.8758	117.66752	37.839439	7.53511	18.353294	12.514709	123.50229	47.633648	178.27533	120.16	0.85576475	485.35571	648.97974	3.714	9.6944532	-307.62271	-2558.6267	29.1833	-9.6057901	9.6057901	-1.0216	132.48531	45.053093	-5.565156	51.432674	0.71889931	-5.8189483	0.66869676	7.396749	0.75601453	27.215195	56.997829	8.8599558	-306.70737	-2529.8533	-58.515369	-9.9755402	9.9755402	-1.00358	1.1025574	15059.828	5.2073555	9.2648621	-278.73096	-2512.5371	-43.700691	-9.3857899	9.3857899	-1.18255	792.0509	359.8212	432.22974	642.18127	149.86966	1081.2627	1299.7147	72.408531	218.4521	0.45429048	0.54570949	0.81078279	0.18921721	1.3651429	1.6409485	511.42203	1.1774974	0.09846545	4.568996	2.6404188	1.4337146	471.65625
0	[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1	226	14	0.5	1	7	3.5349877	9.7384949	2807	55	23	48	82.526497	1.7193021	16	7	0.13725491	23	51	2	7	0.13725491	26	0	17.574215	13.005553	10.931347	7.3034182	0	448.45499	32	0	23	0	0	0	2	6	0	1	35	22.880104	15.38854	15.28573	10.3265	0	0.3597711	6.129283	172	1.5232658	2.7741349	-2.7741349	0.12156644	0.16805871	66.232857	59.47805	0	0	8.458519	26.042223	4.1846013	43.257484	105.39093	0	0	0	47.497971	37.918884	0.6885466	0.58742249	0.21436663	0.3114534	0.41257748	0.09708678	274.35931	234.06526	85.416855	124.1022	164.39626	38.685345	2.7750001	-2.7709999	2.7750001	-2.7709999	0.12144144	0.16817033	0.6885466	0.58742249	0.21436663	0.3114534	0.41257748	0.09708678	274.35931	234.06526	85.416855	124.1022	164.39626	38.685345	0.12144144	0.16817033	25.103674	10.726644	5.4820414	18.150253	7.6682034	3.8877523	4.3493695	61.060688	28.097313	11.885428	4	0	0	0	20	56.468704	0	0	0	253.94174	76.662346	0	4.6220198	0	80.541512	6.8792672	50.935009	32.990112	12.835588	0	237.99579	0	36.082764	11.50987	88.853638	19.596598	54.036476	9.1278973	11.391144	229.36139	5.6876111	40.20528	123.06	0.82388091	398.46152	544.32019	4.631	9.5013123	-246.62636	-1932.3398	38.314331	-10.04692	10.04692	-1.57381	77.149849	12.320099	-8.3251715	48.850636	0.13367213	-16.426657	-0.26127547	5.2420354	3.3438017	10.864677	57.175808	10.711344	-248.42049	-1906.6975	147.75768	-10.10889	10.10889	-1.77474	2.5061169	8783.8877	4.4257202	9.7507944	-227.06976	-1884.1315	13.67663	-10.07487	10.07487	-1.55142	663.7478	345.08542	318.66235	496.0943	167.65347	957.61206	883.01343	26.423067	74.598663	0.51990443	0.48009557	0.74741387	0.25258613	1.4427348	1.3303448	427.1741	1.1566969	0.06157301	4.127461	2.3045847	1.0241845	387.70312
0	Clc1ccc(NN=C(C#N)c2sc(N=Nc3ccccc3)c([nH0]2)C)cc1	226	16	0.5	1	8	3.7192535	9.0775404	1954	35	17	39	67.456543	1.729655	13	7	0.17073171	17	41	2	9	0.21951219	21	1	15.290858	10.196153	8.78899	4.9820509	0	380.86301	26	0	18	1	0	0	6	0	0	1	28	18.35516	12.112519	12.652199	7.1017551	0	0.41210872	5.8073549	130	1.3960837	1.6429552	-1.6429552	0.12543608	0.15809155	24.015455	69.138802	20.299505	15.318564	19.760618	0	0	92.2771	66.346657	0	49.880962	0	5.6825762	0	0.92985451	0.59050274	0.015666554	0.070145503	0.40949726	0.054478951	337.27704	214.1873	5.6825762	25.443193	148.53294	19.760618	1.641	-1.646	1.641	-1.646	0.12553321	0.15795869	0.92985451	0.59050274	0.015666554	0.070145503	0.40949726	0.054478951	337.27704	214.1873	5.6825762	25.443193	148.53294	19.760618	0.12553321	0.15795869	20.727041	10.518627	6.2608695	15.306373	7.6662564	4.5202885	4.513176	52.028309	20.871691	10.506129	5	0	0	1	14	51.688183	0	0	9.4210396	245.84673	44.149429	0	5.886404	0	37.430504	0	47.661102	3.6863215	49.989021	0	162.28926	0	110.19542	10.50337	0	97.833908	0	20.288067	27.831903	158.78867	2.7567475	103.75235	85.790001	0.81323081	362.72025	468.33319	4.934	2.7829385	-185.96548	-1219.4673	208.31812	-8.7480602	8.7480602	-1.5517499	65.876205	12.867911	0.97831875	42.057823	0.015370431	-3.8825464	-0.12709355	3.3525779	0.57074583	7.7096181	41.079506	2.4671741	-186.7804	-1220.2292	169.40358	-9.0632401	9.0632401	-1.6547199	0.50814265	10519.643	5.2555251	2.4617558	-164.95132	-1183.9647	203.87321	-8.8701401	8.8701401	-1.70149	659.25543	336.77686	322.47861	615.28192	43.973534	552.65082	530.7998	14.298261	21.851053	0.51084423	0.48915574	0.93329817	0.066701807	0.8382954	0.80515039	384.48291	1.0863855	0.003848285	5.0967054	2.1712413	0.31617182	350.57812
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(O)c(OC)c1)c1ccc([N+](=O)[O-])cc1	226	14	0.5	1	7	3.5755079	9.0799522	1779	42	17	39	74.415329	1.9080853	13	6	0.14285715	17	42	1	6	0.14285715	24	0	14.304359	9.1188021	8.4489994	4.0980763	0	371.37698	26	0	16	0	0	0	5	4	0	1	29	18.258783	10.568549	12.562881	5.7659864	0	0.42228913	5.8579812	142	1.3316768	2.1760695	-2.1760695	0.12461153	0.16418071	51.716003	50.947281	30.658073	11.190562	23.490797	6.6995511	0	51.228157	32.015522	18.842079	0	3.8753545	33.931049	10.271297	0.7590757	0.46223238	0.14799252	0.2409243	0.53776765	0.092931777	246.59767	150.16345	48.077698	78.268044	174.70227	30.190348	2.1760001	-2.177	2.1760001	-2.177	0.12454044	0.16398714	0.7590757	0.46223238	0.14799252	0.2409243	0.53776765	0.092931777	246.59767	150.16345	48.077698	78.268044	174.70227	30.190348	0.12454044	0.16398714	19.322235	8.1632652	3.9381688	14.768619	6.1675801	2.9508066	3.5033321	48.43631	22.303692	9.4301872	3	0	0	2	13	18.842079	0	0	9.4210396	183.19923	84.408585	13.566921	2.783	36.385113	60.076431	0	50.935009	3.185575	36.076946	0	129.01579	2.3471277	45.463146	9.48419	7.0856161	71.487701	51.628086	16.019558	26.158472	123.50229	0	67.603409	118.02	0.86225051	324.86572	430.70663	3.2279999	6.6814642	-205.12718	-1383.7646	107.60366	-8.9341297	8.9341297	-1.51512	80.445801	18.146271	3.3936551	49.295296	0.051214423	-11.195909	0.072662786	6.3221378	0.40839103	6.558218	45.901642	6.2757826	-207.11873	-1380.1927	57.03854	-9.2396803	9.2396803	-1.65591	0.88445252	7475.2788	4.4864845	6.5038576	-184.78419	-1347.9741	67.700027	-9.3258696	9.3258696	-1.66098	593.16321	324.94095	268.22229	439.32806	153.83514	707.07147	583.91992	56.718655	123.15157	0.54781032	0.45218968	0.74065292	0.25934708	1.1920353	0.9844169	348.54358	1.1847928	0.12322633	4.0003643	1.7149224	1.4042722	313.45312
0	S1c2[nH0][nH0]c([nH0]2NC1c1occc1)c1ccccc1OC	226	10	0.5	1	5	3.1458871	8.4888515	908	31	16	33	60.142487	1.8224996	12	4	0.11111111	16	36	0	4	0.11111111	20	0	12.001684	8.1188021	7.2997546	3.3213673	0	300.34201	21	0	14	0	0	0	4	2	0	1	24	14.23384	9.4138489	10.364505	4.7247448	0	0.49641782	5.5849624	116	1.4340503	1.7929208	-1.7929208	0.11621166	0.25951508	24.997658	71.825806	26.464941	11.190562	13.166624	0	0	49.019615	44.270424	18.842079	0	3.8753545	0	5.0075121	0.9179281	0.4504382	0.033063531	0.08207193	0.5495618	0.049008399	246.61108	121.01498	8.8828669	22.049492	147.64558	13.166624	1.794	-1.793	1.794	-1.793	0.11594203	0.2593419	0.9179281	0.4504382	0.033063531	0.08207193	0.5495618	0.049008399	246.61108	121.01498	8.8828669	22.049492	147.64558	13.166624	0.11594203	0.2593419	14.583333	6.2456746	2.6988754	11.148985	4.7057033	2.0107112	2.4982769	41.545517	21.870483	8.0836382	2	0	0	1	11	18.842079	0	0	9.4210396	183.21265	46.281738	0	2.7622001	10.999887	52.990814	0	0	5.4488211	45.584293	0	131.27904	2.3471277	37.462971	7.87887	9.5073462	46.102474	0.69307917	13.039376	23.401724	125.76553	0	67.603409	65.110001	0.82063544	268.66058	365.98712	2.279	6.6930256	-156.74321	-1030.5094	130.27872	-8.5190601	8.5190601	-0.55408001	52.394249	14.4462	3.3733146	25.998966	0.041066073	-4.7315207	-0.90675324	4.4290867	0.56658226	8.385684	22.62565	6.3775826	-158.6282	-1030.1163	53.911812	-9.0221996	9.0221996	-0.42754	0.73546851	3472.0681	3.4000561	7.1527743	-141.41417	-1002.3159	108.94832	-8.9732304	8.9732304	-0.83868003	521.31714	307.33026	213.98688	491.23529	30.08186	551.35052	383.6785	93.343384	167.67201	0.58952647	0.41047353	0.94229645	0.057703566	1.0576105	0.73597902	300.0954	1.1193738	0.22196735	3.1010208	1.6771655	1.4609967	268.3125
0	Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1ccc(F)cc1)C#N	226	15	0.46666667	0.875	8	3.6035104	8.842783	1535	33	17	34	62.267586	1.8313997	10	5	0.1388889	17	36	1	6	0.16666667	17	1	13.774396	9.1961527	8.1248512	4.6814094	0	356.81198	24	0	17	1	1	0	4	0	0	1	26	16.940947	11.112519	11.652199	6.7491498	0	0.43739632	5.7004399	122	1.4150343	1.5018318	-1.5018318	0.12067467	0.17095976	11.219297	53.763638	29.320351	35.079182	0	0	0	75.737961	68.322723	0	31.038883	11.908636	5.6825762	0	0.94538134	0.59828246	0.054618668	0.054618668	0.40171751	0	304.48203	192.69078	17.591211	17.591211	129.38248	0	1.501	-1.503	1.501	-1.503	0.12058628	0.17099135	0.94538134	0.59142524	0.054618668	0.054618668	0.40857479	0	304.48203	190.48224	17.591211	17.591211	131.591	0	0.12058628	0.17099135	18.781065	9.087347	5.25	14.045457	6.7034907	3.8346925	3.9230661	46.624931	17.475071	9.5782623	3	0	0	1	16	32.846104	0	0	9.4210396	241.55235	28.774267	0	5.239984	0	37.430504	0	47.661102	0.92957383	16.663008	0	175.52544	0	88.143196	9.57197	0	79.468002	0	17.531321	39.208923	156.96149	2.7567475	70.426331	61.07	0.84342188	322.07324	423.0528	4.5320001	3.3548367	-181.76123	-1096.9496	122.36513	-8.6440697	8.6440697	-1.1963201	62.035473	12.95079	0.16453035	41.496777	0.000205152	-2.8120756	0.528907	3.287112	0.50647533	3.7716835	41.332245	2.6353703	-182.23814	-1095.7906	98.134956	-9.0164404	9.0164404	-1.42151	0.50887322	9476.4424	5.1535077	2.1821866	-162.87929	-1061.9167	122.06832	-8.9251499	8.9251499	-1.5878299	592.33344	264.19232	323.08383	552.07617	40.25729	396.55267	485.595	58.89151	89.042328	0.44601959	0.54544252	0.9320361	0.067963898	0.66947544	0.81980008	341.0802	1.1187521	0.00000874	4.8875914	1.5851923	0.014448523	318.9375
0	N(=Nc1ccc(cc1)c1ccc(N=Cc2ccccc2)cc1)c1ccccc1	226	19	0.47368422	0.89999998	10	3.9906566	9.2504892	2646	38	24	47	59.503761	1.2660375	19	5	0.1	24	50	2	7	0.14	24	0	15.311296	13.969655	9.1317959	8.0027771	0	361.448	28	0	25	0	0	0	3	0	0	0	31	19.020451	16.89913	13.865306	11.640561	0	0.39893496	5.9541965	142	1.0794139	1.4839145	-1.4839145	0.058091871	0.17183046	16.745916	101.14099	0	0	0	0	0	80.155045	147.05885	18.842079	0	0	5.6825762	0	0.98462611	0.68106389	0.015373876	0.015373876	0.31893611	0	363.94287	251.73854	5.6825762	5.6825762	117.8869	0	1.483	-1.4859999	1.483	-1.4859999	0.057990558	0.17160161	0.98462611	0.68106389	0.015373876	0.015373876	0.31893611	0	363.94287	251.73854	5.6825762	5.6825762	117.8869	0	0.057990558	0.17160161	21.240376	11.4075	6.7600002	13.623274	7.1843204	4.202271	3.4954987	59.969067	23.410933	11.469156	3	0	0	0	22	24.524654	0	0	0	311.47803	20.098654	0	7.5195999	0	0	17.214357	0	3.185575	50.111546	0	323.94846	0	8.2702427	11.6192	0	50.111546	0	3.185575	14.641393	317.57733	0	17.214357	37.080002	0.67984021	369.62546	531.66614	7.5040002	1.7249191	-176.88313	-1259.4636	184.59676	-8.8287497	8.8287497	-0.28716999	86.725044	2.5525305	-0.94981062	62.72015	0.024789847	-0.62120813	-0.23223031	5.9025903	0.25654697	15.757215	63.669964	1.8252523	-177.03616	-1250.9769	155.85826	-8.8318796	8.8318796	-0.39140001	0.27424425	13740.854	6.1657224	1.5312835	-162.08008	-1235.2632	166.8703	-8.9598198	8.9598198	-0.39873001	707.90564	377.79315	330.11249	702.14575	5.7598653	560.26721	490.54715	47.680649	69.720062	0.53367728	0.46632275	0.99186349	0.008136488	0.79144341	0.69295561	413.69583	0.97249216	0.020510843	6.3435211	1.2691997	0.90849417	371.67188
0	O=C1N(c2ccccc2)c2ccccc2C=2NC(=N)NN=C(C)C=21	226.5	10	0.5	1	5	2.9753351	8.9307499	1142	47	12	39	60.859035	1.5604881	15	2	0.047619049	12	42	4	3	0.071428575	26	0	12.998828	10.196153	7.5601921	5.2380338	0	317.35199	24	0	18	0	0	0	5	1	0	0	27	16.681435	11.982763	11.664703	7.3770099	0	0.44886449	5.7548876	132	1.6586748	2.040612	-2.040612	0.13091692	0.15867683	15.004698	67.395218	0	25.857038	15.681574	12.949531	0	55.51239	73.529427	0	9.4210396	3.8753545	25.763725	0.13689101	0.80858099	0.5513733	0.097585537	0.19141898	0.44862667	0.093833439	246.7198	168.23883	29.77597	58.407078	136.88806	28.631105	2.04	-2.0439999	2.04	-2.0439999	0.13088235	0.15851273	0.80858099	0.5513733	0.097585537	0.19141898	0.44862667	0.093833439	246.7198	168.23883	29.77597	58.407078	136.88806	28.631105	0.13088235	0.15851273	17.415638	7.3188691	3.2410715	11.710753	4.8284111	2.1089377	2.3560138	47.983894	20.656105	9.0099144	3	0	0	3	12	22.987961	0	0	15.103616	176.10197	55.42931	17.742489	2.5794699	39.023293	9.9146242	23.862217	0	3.185575	19.848583	0	193.21738	0	38.839512	9.4057102	23.862217	16.663008	70.695259	6.37115	8.2702427	158.78867	9.9146242	33.326015	80.580002	0.74696195	305.12689	424.85696	3.2850001	6.229228	-167.49911	-1231.8118	126.78177	-8.8101702	8.8101702	-1.08846	120.6226	22.581156	-6.1326594	53.921791	0.67926681	-6.3563299	1.3018762	6.2526455	0.85873842	35.885868	60.054451	6.3322978	-167.75623	-1226.8442	94.644882	-8.9749403	8.9749403	-1.12739	0.80522054	3912.3601	3.5111451	6.2342525	-150.30061	-1199.6299	92.050667	-8.7789202	8.7789202	-1.27619	528.81116	308.80563	220.00554	456.65442	72.156776	629.9635	449.69131	88.800095	180.27217	0.58396202	0.41603801	0.86354905	0.13645092	1.1912825	0.85038167	316.5925	1.0624883	0.064299025	3.1438661	2.2546136	0.797198	298.6875
0	ON=C1CC(Cc2cc[nH0]cc12)c1ccccc1	226.5	9	0.44444445	0.80000001	5	2.9085798	8.0553865	581	28	12	32	46.093674	1.4404273	14	2	0.05882353	12	34	1	3	0.088235296	21	0	9.9520063	8.6103659	6.0736504	5.1336455	0	238.28999	18	0	15	0	0	0	2	1	0	0	20	12.372033	9.957819	8.881341	6.7659864	0	0.53921634	5.321928	94	1.6650052	1.1143788	-1.1143788	0.22130938	0.23843126	57.027302	40.822639	0	0	10.324173	0	0	34.074608	61.274521	10.885262	0	0	16.848719	0	0.88249928	0.53223467	0.072857052	0.11750073	0.46776533	0.044643678	204.08434	123.08311	16.848719	27.172892	108.17411	10.324173	1.119	-1.114	1.119	-1.114	0.22073279	0.23877917	0.88249928	0.49460855	0.072857052	0.11750073	0.50539148	0.044643678	204.08434	114.3818	16.848719	27.172892	116.87543	10.324173	0.22073279	0.23877917	13.005	5.9698215	2.8049672	9.1774025	4.1180124	1.9024185	2.099592	38.737103	16.624899	7.1617737	3	0	0	1	14	16.567839	0	0	0	175.90112	6.6995511	16.965525	2.9898701	0	19.542276	25.604103	0	9.5567245	38.268269	4.4107962	140.28783	18.868406	0	7.0906801	0	36.18539	25.604103	13.967521	0	178.02463	2.7567475	0	45.48	0.7103954	231.25722	335.43289	2.3729999	2.5690577	-123.40202	-780.80298	49.479229	-9.3117905	9.3117905	-0.41534999	53.867237	4.6094375	0.22457437	43.259331	0.046286061	-2.6718042	1.063596	3.8465805	0.069641404	1.0420074	43.034756	2.3507593	-123.61038	-774.17798	42.354061	-9.3064499	9.3064499	-0.53104001	0.32582912	2633.6658	3.3245082	2.7397361	-113.13283	-761.74939	53.09597	-9.5028696	9.5028696	-0.59013999	464.13177	306.19003	155.9953	392.91553	71.21624	342.62665	173.77876	150.19473	168.84789	0.65970492	0.33610129	0.8465603	0.1534397	0.73820984	0.37441686	263.75043	0.99794269	0.10611063	2.9741647	1.6786056	0.96882308	238.78125
0	s1cc([nH0]c1C(=NNC=1C(=O)N(N(C)C=1C)c1ccccc1)C#N)c1ccccc1	226.5	16	0.5	1	8	3.7317719	9.5071564	2671	48	17	48	79.402283	1.6542141	18	8	0.15686275	17	51	3	9	0.17647059	30	1	17.219913	12.850853	10.069714	5.8600426	1	414.49298	30	0	22	0	0	0	6	1	0	1	33	21.087212	15.104083	14.596556	8.3601732	0	0.37824166	6.044394	158	1.3011512	2.1440685	-2.1440685	0.13397495	0.12334534	55.530556	68.993958	26.999058	35.079182	0	12.949531	0	45.466026	112.2702	0	31.038883	0	19.249496	0	0.92099887	0.5103935	0.047229119	0.079001114	0.48960647	0.031771995	375.37787	208.0246	19.249496	32.199028	199.55229	12.949531	2.1429999	-2.1459999	2.1429999	-2.1459999	0.13392441	0.12301957	0.92099887	0.5103935	0.047229119	0.079001114	0.48960647	0.031771995	375.37787	208.0246	19.249496	32.199028	199.55229	12.949531	0.13392441	0.12301957	23.168043	10.744802	5.1679688	15.915433	7.2774334	3.465245	3.8607833	61.024273	28.195726	11.79981	4	0	0	1	16	46.413025	0	0	9.4210396	281.44608	55.122898	0	3.7524841	20.89002	27.802853	23.862217	47.661102	0.92957383	55.073689	0	198.19017	0	67.360451	11.72267	23.862217	67.509682	20.89002	23.044815	8.69907	192.24785	8.0155315	97.500893	84.620003	0.76407719	407.5769	542.47528	3.3110001	4.2619781	-208.77707	-1594.6132	216.64716	-8.4377604	8.4377604	-1.00655	102.58138	34.876305	3.882385	55.076424	0.50267649	-2.0735042	0.60133183	4.8369021	0.85391444	6.6877475	51.194038	4.561666	-210.57462	-1592.9998	165.69063	-8.8494501	8.8494501	-1.20816	0.53457403	10763.485	5.0958643	5.3813181	-187.84158	-1551.9946	176.98253	-8.6072598	8.6072598	-1.35207	690.80737	401.22702	289.58038	650.14423	40.663162	859.82953	621.43951	111.64664	238.39003	0.58080882	0.41919118	0.94113678	0.058863241	1.2446733	0.89958429	427.62836	1.0519292	0.008662664	5.0947146	2.0782645	0.47418258	394.03125
0	O=[N+]([O-])c1ccc(NN=C2Cc3c2cccc3C)c([N+](=O)[O-])c1	226.5	12	0.5	1	6	3.414309	8.7360325	1286	35	12	35	61.901997	1.7686285	12	5	0.13513513	12	37	3	6	0.16216215	22	0	12.145843	8.6712084	6.8138814	4.9391575	0	312.285	23	0	15	0	0	0	4	4	0	0	25	16.560114	9.9911995	10.969234	6.6766701	0	0.45137304	5.643856	122	1.5003434	1.7245649	-1.7245649	0.17209964	0.14979273	44.491688	52.60284	6.6995511	8.6190128	0	13.399102	0	35.419662	36.764713	0	13.296394	0	67.862099	0	0.70890301	0.54931074	0.24309821	0.29109699	0.45068929	0.047998782	197.89386	153.34286	67.862099	81.2612	125.81219	13.399102	1.726	-1.723	1.726	-1.723	0.17207415	0.14973883	0.70890301	0.54931074	0.24309821	0.29109699	0.45068929	0.047998782	197.89386	153.34286	67.862099	81.2612	125.81219	13.399102	0.17207415	0.14973883	17.811199	7.4861112	3.8194444	12.396849	5.1168327	2.5748317	2.7579391	42.009518	16.290483	8.0332298	1	0	0	1	13	9.4210396	0	0	9.4210396	154.7496	94.660301	0	3.1836901	0	34.816208	0	101.87002	9.5567245	35.531414	0	105.85911	0	41.596256	8.4793501	14.171232	16.663008	101.87002	9.5567245	26.158472	124.72751	2.7567475	33.326015	116.03	0.83061957	279.15506	375.96631	3.8380001	8.53304	-181.49231	-1135.4569	136.04887	-9.2847004	9.2847004	-1.64057	84.591194	34.908573	-9.4552774	42.205872	0.002592161	-8.4806099	-1.7983173	5.728539	2.438453	3.5439322	51.661152	7.8009853	-181.88725	-1129.4633	135.87219	-9.5551701	9.5551701	-1.7183599	1.0585496	5786.6133	4.3046384	8.0494823	-163.79123	-1107.082	97.460892	-9.3245401	9.3245401	-1.68848	532.27307	276.85413	255.41896	372.92841	159.34467	477.85022	440.08688	21.435158	37.76334	0.52013546	0.47986451	0.70063365	0.29936638	0.89775383	0.82680655	305.15717	1.1266836	0.005563139	4.1397448	1.7291857	0.3087689	277.17188
0	O=C(Oc1ccc2cc(NC(=O)c3ccccc3)ccc2c1)c1ccccc1	226.5	17	0.47058824	0.8888889	9	3.8199556	9.2723999	2394	42	22	45	62.852535	1.3967229	17	6	0.125	23	48	2	6	0.125	23	0	14.962349	13.237604	8.8639317	7.5474348	0	367.40399	28	0	24	0	0	0	1	3	0	0	31	19.346724	15.93251	13.686673	10.898979	0	0.39893496	5.9541965	146	1.1989267	1.9429394	-1.9429394	0.15377134	0.16579269	11.116631	76.704697	0	8.6190128	0	27.65803	0	102.45631	98.03923	0	0	0	29.637598	0.13689101	0.8379299	0.64980406	0.084021285	0.1620701	0.35019591	0.078048803	296.93588	230.27003	29.774488	57.432518	124.09837	27.65803	1.9450001	-1.943	1.9450001	-1.943	0.1537275	0.16572312	0.8379299	0.64980406	0.084021285	0.1620701	0.35019591	0.078048803	296.93588	230.27003	29.774488	57.432518	124.09837	27.65803	0.1537275	0.16572312	21.240376	10.346939	5.7956104	14.150249	6.7797813	3.7528915	3.4262714	57.081482	23.076519	10.960458	2	0	0	1	20	27.133842	0	0	5.6825762	261.77008	45.319859	0	5.3112998	10.999887	31.014997	0	0	54.095581	0	0	287.43689	0	8.0001755	10.97437	47.724434	10.999887	0	11.614578	25.913427	282.29095	13.004248	0	55.400002	0.72181612	354.36841	508.99942	5.75	2.7382047	-193.96785	-1364.6442	-1.95263	-8.4105396	8.4105396	-0.49788001	96.716927	10.847448	-1.5288032	69.192848	0.057700068	-4.2535052	1.338122	6.1546392	0.20345232	9.1261692	70.721649	2.5764115	-194.26056	-1350.3475	-6.1552	-8.3369398	8.3369398	-0.50743997	0.46420157	11374.282	5.5640378	2.7245493	-179.82095	-1340.864	-10.80981	-8.4358902	8.4358902	-0.59079999	657.73035	338.54294	319.18741	593.41962	64.310776	658.46606	620.18115	19.355534	38.284889	0.51471388	0.48528612	0.90222317	0.097776808	1.0011185	0.94291091	387.40527	1.0197699	0.026059568	5.8026223	1.2652749	0.9367159	360.28125
0	O=C(N)NN=C1CC(C)c2ccc(C)cc21	227	8	0.5	1	4	2.8542655	7.6969757	438	22	6	31	47.20229	1.5226545	15	5	0.15625	6	32	2	6	0.1875	24	0	9.4493198	7.5165076	5.3058739	4.1158609	0	217.272	16	0	12	0	0	0	3	1	0	0	17	11.706742	8.2925291	7.5753875	5.1041903	0	0.56510133	5.0874629	82	1.9449749	1.3617982	-1.3617982	0.245037	0.25747678	40.597015	19.495708	0	25.857038	0	0	17.440542	44.120975	43.257484	0	9.4210396	17.442276	0	6.6511192	0.81481475	0.53901893	0.10742398	0.18518524	0.46098104	0.077761255	182.74927	120.89289	24.093395	41.533936	103.3903	17.440542	1.363	-1.364	1.363	-1.364	0.24504769	0.25733137	0.81481475	0.53901893	0.10742398	0.18518524	0.46098104	0.077761255	182.74927	120.89289	24.093395	41.533936	103.3903	17.440542	0.24504769	0.25733137	12.456747	5.1041665	2.8311112	9.3843403	3.7659395	2.0562804	2.2088037	35.223896	17.356106	6.232233	2	0	0	2	10	22.987961	0	0	27.163528	130.88504	24.140093	0	1.87462	50.785416	7.5867038	0	0	9.5567245	16.663008	4.4107962	52.929554	18.868406	90.514244	6.3467102	23.862217	16.663008	17.888229	13.967521	32.897186	71.797958	7.5867038	66.652031	67.480003	0.71866775	224.2832	302.32608	1.818	3.3446186	-116.37962	-692.6972	8.5709801	-8.7662802	8.7662802	-0.17231999	40.458393	13.927542	-5.6587348	18.430296	0.013858087	-3.4222238	0.31015402	2.1737545	0.86095405	5.6027899	24.089031	3.4176719	-116.65894	-691.17999	0.93067002	-8.9593897	8.9593897	-0.40763	0.46987635	2233.188	3.2059798	3.846916	-105.50974	-676.16345	1.49383	-8.87813	8.87813	-0.46011999	446.1778	292.49933	153.67847	370.17749	76.00032	398.67657	209.61743	138.82086	189.05916	0.65556675	0.34443325	0.82966363	0.1703364	0.89353746	0.46980694	251.2652	0.99616075	0.047685921	2.6958177	2.1974244	0.58868855	218.10938
0	N1=C2C=CC=CC2=C(c2ccccc2)C1=C1N=C2C=CC=CC2=C1c1ccccc1	227	11	0.45454547	0.83333331	6	3.2160602	9.5801687	2153	52	12	48	56.413612	1.1752836	18	2	0.03773585	12	53	9	3	0.056603774	32	0	16.286732	15.392304	10.120495	9.2260675	0	382.466	30	0	28	0	0	0	2	0	0	0	35	19.915638	18.501425	14.898979	13.265986	0	0.39430025	6.129283	170	1.3096195	1.5200131	-1.5200131	0.064963497	0.16084543	8.8341589	103.57515	0	0	0	0	0	28.926888	196.07846	0	0	11.365152	0	0	0.96741456	0.67770696	0.032585464	0.032585464	0.32229304	0	337.41467	236.3705	11.365152	11.365152	112.40931	0	1.52	-1.52	1.52	-1.52	0.065131582	0.16052632	0.96741456	0.67770696	0.032585464	0.032585464	0.32229304	0	337.41467	236.3705	11.365152	11.365152	112.40931	0	0.065131582	0.16052632	20.595919	9.0944004	3.8655953	13.29676	5.7742195	2.4254253	2.5592804	63.482273	22.317726	11.94905	2	0	0	0	24	11.365152	0	0	0	297.80414	26.798204	0	6.2667999	0	5.513495	0	0	6.37115	45.455704	0	323.94846	0	0	12.518	0	33.57106	0	18.255795	6.37115	317.57733	5.513495	0	24.719999	0.68700105	348.77982	556.7182	6.3439999	0.066377707	-183.86038	-1536.5443	249.52278	-8.6622105	8.6622105	-2.3844199	98.236214	26.920088	1.9253889	53.370209	0.002088425	-5.8185282	-1.7508247	5.6133862	0.12569545	14.081271	51.44482	0.069036223	-183.99046	-1526.9943	195.77209	-8.6806202	8.6806202	-2.26193	0.003191068	5915.2095	3.9326804	0.056178287	-169.70502	-1508.5288	217.76001	-8.7494297	8.7494297	-2.49577	660.05383	392.14844	267.90543	658.005	2.0488615	596.06561	407.21622	124.24302	188.8494	0.59411579	0.40588418	0.99689591	0.003104083	0.90305603	0.61694396	409.14783	0.95530671	0.094419599	3.2735419	2.8608172	1.0058864	400.35938
0	O=C1C2CC=3CC=CCC=3CC2C(=O)C2CC=3CC=CCC=3CC12	227	11	0.45454547	0.83333331	6	3.166868	8.8909397	1206	47	0	48	57.931606	1.2069085	24	0	0	0	52	6	0	0	46	0	14.092153	13.275657	9.490696	9.0824471	0	320.43201	24	0	22	0	0	0	0	2	0	0	28	16.258783	14.258784	11.720346	10.565646	0	0.46012789	5.8073549	140	1.3840265	1.3272688	-1.3272688	0.10654082	0.22358505	85.307716	17.061544	16.917038	0	0	0	0	69.610504	57.853775	0	0	0	27.133842	0	0.90092957	0.56446481	0.099070407	0.099070407	0.43553519	0	246.75058	154.59813	27.133842	27.133842	119.2863	0	1.326	-1.33	1.326	-1.33	0.10633484	0.22330827	0.90092957	0.56446481	0.099070407	0.099070407	0.43553519	0	246.75058	154.59813	27.133842	27.133842	119.2863	0	0.10633484	0.22330827	16.193878	6.3106575	2.6441207	13.012424	5.019474	2.0877454	2.7214804	56.32703	28.152967	9.3965588	2	0	0	0	20	27.133842	0	0	0	207.37025	16.917038	0	4.4837999	0	11.375222	47.724434	0	17.643185	12.7423	0	70.572739	150.94725	0	9.3241997	47.724434	0	17.643185	12.7423	0	221.51997	11.375222	0	34.139999	0.69567114	273.88443	460.6084	0.63200003	0.026191602	-164.27522	-1287.5715	-50.920502	-9.0769796	9.0769796	0.52131999	20.699783	7.1446953	-2.1365829	41.867317	0.000184302	-8.7144518	-0.20148312	4.9068918	0.14355627	-33.017822	44.003899	0.031448372	-164.62842	-1271.823	-34.881721	-9.5793505	9.5793505	0.39401001	0.007652412	5336.208	4.0808296	0.039408121	-154.5457	-1265.8499	-46.06794	-9.1609201	9.1609201	0.45517999	560.49695	390.49969	169.99725	512.03687	48.460098	517.80261	226.09634	220.50246	291.70627	0.69670266	0.30329737	0.91354084	0.08645916	0.92382771	0.40338549	339.98264	0.94824284	0.02576323	4.1322346	1.5933771	0.66326201	337.92188
0	O(C)c1ccccc1C=C(C#N)c1[nH0]c2ccccc2[nH0]1C	227	10	0.5	1	5	3.1683803	8.6392822	1040	35	15	37	54.332878	1.4684561	15	6	0.15384616	16	39	1	7	0.17948718	21	1	12.446041	10.696153	6.9096708	4.7320509	0	289.33798	22	0	18	0	0	0	3	1	0	0	24	15.526733	12.53517	10.740713	6.857738	0	0.46637034	5.5849624	114	1.6384889	1.5153338	-1.5153338	0.10027085	0.22920705	63.241043	75.250793	20.299505	11.190562	0	0	0	49.019615	61.274521	0	17.742489	5.6825762	0	2.503756	0.97326517	0.44487521	0.026734821	0.026734821	0.55512476	0	298.01852	136.22296	8.1863317	8.1863317	169.9819	0	1.518	-1.515	1.518	-1.515	0.10013175	0.2290429	0.97326517	0.44487521	0.026734821	0.026734821	0.55512476	0	298.01852	136.22296	8.1863317	8.1863317	169.9819	0	0.10013175	0.2290429	16.84375	7.7134986	3.5916824	11.095073	4.9696903	2.2770543	2.5063217	45.783894	22.274105	8.730423	2	0	0	0	14	23.425066	0	0	0	236.55093	35.551941	0	4.0052838	10.999887	18.684622	0	47.661102	5.513495	35.383869	0	148.61932	17.643185	38.140617	8.7473001	0	60.743866	0	27.358669	7.4738488	141.14548	17.643185	68.281059	50.84	0.70632571	306.20486	409.63821	3.6760001	3.0069711	-149.54828	-1014.8862	111.59679	-8.8142405	8.8142405	-0.61403	66.803444	10.057218	1.0062798	43.697559	0.039346006	-2.4966273	0.39475819	4.0355535	0.18747263	8.5790091	42.69128	3.0821373	-149.79251	-1009.6797	79.001411	-8.7949495	8.7949495	-0.51569003	0.34078944	4218.3906	3.8183053	2.8496685	-136.21341	-991.91272	88.034691	-8.8528404	8.8528404	-0.71886998	551.42603	353.07266	198.35338	534.52753	16.898483	535.96429	300.50537	154.71927	235.45891	0.64029014	0.35970986	0.96935493	0.030645058	0.97196043	0.54496044	320.27374	1.0056279	0.028871883	3.8340168	1.9425435	0.65146571	287.71875
0	O=C(N)NN=C(C)C(=O)Nc1ccc(OC)cc1	227	12	0.5	1	6	3.3306487	8.0009861	716	22	6	32	55.888397	1.7465124	14	9	0.28125	6	32	3	10	0.3125	23	0	10.05871	6.809401	5.0778766	2.5713673	0	250.258	18	0	11	0	0	0	4	3	0	0	18	13.543606	7.7151785	8.5240755	3.5436769	0	0.50325835	5.1699252	82	2.2211308	2.0760696	-2.0760696	0.16073279	0.16889192	44.493366	38.316223	6.6995511	34.476051	0	12.949531	17.440542	67.767296	0	0	9.4210396	17.442276	13.566921	9.2917662	0.739977	0.43216112	0.14823912	0.260023	0.56783885	0.11178387	201.17352	117.4893	40.300964	70.69104	154.37526	30.390074	2.0739999	-2.0769999	2.0739999	-2.0769999	0.16104147	0.16899374	0.739977	0.43216112	0.14823912	0.260023	0.56783885	0.11178387	201.17352	117.4893	40.300964	70.69104	154.37526	30.390074	0.16104147	0.16899374	16.055555	8.2268429	6.1440001	11.822047	5.9386692	4.3702898	3.9004014	35.501102	19.796898	6.5727286	3	0	0	3	6	36.554882	0	0	32.846104	128.30086	54.75145	0	0.67790002	61.785305	30.856237	23.862217	0	0	52.046875	0	70.572739	0	65.188408	6.7451801	47.724434	27.662895	17.888229	5.2434282	53.664684	70.572739	12.845488	68.709885	105.81	0.782251	271.86456	319.92032	0.19400001	4.0533271	-146.94722	-842.29407	-40.22617	-8.5975399	8.5975399	-0.23124	53.353565	14.983016	-5.6736374	27.806805	0.094346248	-6.7238507	1.5794728	2.326395	3.5217259	6.5635295	33.480442	4.1260343	-147.38708	-836.05402	-51.519718	-8.7735205	8.7735205	-0.055100001	0.78404373	3879.9993	3.9375114	4.6233201	-132.15974	-820.35187	-49.581268	-8.6842804	8.6842804	-0.43160999	487.81107	320.18039	167.63065	382.47842	105.33264	664.05414	348.16885	152.54976	315.88531	0.65636152	0.34363848	0.78407085	0.21592918	1.3612938	0.71373713	272.20679	1.0864545	0.029019361	3.8411789	1.7020317	0.65434754	230.34375
0	O=[N+]([O-])c1cc(NC(=O)C)c(cc1C=Cc1ccccc1)C=Cc1ccccc1	227	14	0.5	1	7	3.5596733	9.4471655	2366	41	18	49	71.888229	1.4671068	20	8	0.15686275	18	51	4	10	0.19607843	29	0	15.909563	13.737604	9.0903139	7.7974348	0	384.435	29	0	24	0	0	0	2	3	0	0	31	20.639618	16.35516	14.024878	11.142997	0	0.3796615	5.9541965	144	1.5923929	1.9991485	-1.9991485	0.14014152	0.16289474	43.79874	81.182304	0	8.6190128	12.949531	6.6995511	0	31.135427	159.31375	0	0	0	47.497971	0.13689101	0.8280648	0.60839218	0.12172456	0.17193519	0.39160782	0.050210621	324.04922	238.08405	47.634861	67.283943	153.24913	19.649082	1.998	-2.0009999	1.998	-2.0009999	0.14014015	0.16291854	0.8280648	0.60839218	0.12172456	0.17193519	0.39160782	0.050210621	324.04922	238.08405	47.634861	67.283943	153.24913	19.649082	0.14014015	0.16291854	23.658689	12.142772	7.5711999	15.927549	8.0488548	4.9612498	4.420639	60.181862	24.73814	11.398189	1	0	0	1	22	13.566921	0	0	5.6825762	295.20654	60.279682	0	5.8940001	0	30.35515	23.862217	50.935009	12.7423	0	0	211.71822	70.572739	38.839512	11.81401	30.947832	0	50.935009	12.7423	23.524246	211.71822	75.83152	33.326015	74.919998	0.71862739	391.33316	534.95734	6.4099998	4.04703	-204.58374	-1539.4116	86.242989	-8.9050503	8.9050503	-0.96907002	102.17005	10.368923	-3.9656885	59.463474	0.34528238	-4.3219256	1.3806298	5.5966763	0.61951166	25.015066	63.429161	5.5383544	-204.93428	-1518.5328	82.004646	-9.3043604	9.3043604	-0.99265999	0.89720857	8466.5996	4.6929188	4.0240655	-188.733	-1509.942	58.717831	-9.11063	9.11063	-1.08327	685.40607	381.05338	304.35269	586.12976	99.276306	761.34467	609.00977	76.700676	152.3349	0.55595273	0.44404727	0.85515696	0.14484304	1.1107936	0.8885386	419.80673	0.99481803	0.014028981	4.2381663	2.7547626	0.50198537	386.4375
0	O=C(O)C1NC(C)(C)C=2=Nc3ccccc3C=2C1	227.5	8	0.5	1	4	2.7325435	8.0762062	534	31	0	33	50.558678	1.5320811	15	4	0.11428571	0	35	5	4	0.11428571	30	0	10.396534	8.5938578	6.0414467	4.6278272	0	243.286	18	0	14	0	0	0	2	2	0	0	20	12.913849	9.4996357	8.4880009	5.7550015	0	0.53921634	5.321928	102	1.8378959	1.487043	-1.487043	0.18632661	0.22197364	36.331627	31.172441	15.318564	0	10.324173	14.708499	0	60.66011	36.764713	0	0	0	19.386389	7.7675405	0.77547783	0.53597462	0.11682422	0.22452217	0.46402541	0.10769795	180.24745	124.57875	27.153929	52.1866	107.85531	25.032671	1.444	-1.4400001	1.444	-1.4400001	0.19182825	0.22916667	0.77547783	0.51786065	0.11682422	0.22452217	0.48213935	0.10769795	180.24745	120.36845	27.153929	52.1866	112.06561	25.032671	0.19182825	0.22916667	13.005	4.528616	2.1768708	9.891531	3.3842685	1.6056472	1.8597553	38.445896	19.336105	6.7111878	4	0	0	3	12	5.6825762	0	0	0	155.67555	21.408051	32.816418	1.62069	18.01075	10.502212	27.844185	29.367195	0	23.156679	0	70.572739	18.868406	66.652031	6.9239502	23.862217	16.78553	47.377945	10.353119	0	89.441139	10.502212	66.652031	61.689999	0.73947018	232.43405	329.00043	1.3049999	4.587976	-132.33545	-846.76794	5.7049999	-9.2860403	8.6173401	-5.46422	118.86609	40.398647	1.5501827	26.651846	3.8669641	-8.585042	-10.644475	50.877277	76.492546	7.7158279	25.101664	5.065568	-132.67101	-842.80927	-9.2512703	-9.2605305	8.7024403	-5.5437698	0.81107014	2279.4309	3.0609388	4.3676133	-121.44773	-831.09784	-19.07168	-9.4636602	8.7685699	-5.6282701	446.702	285.80893	160.89305	340.66953	106.03247	408.42099	229.59439	124.91589	178.82658	0.63982016	0.36017984	0.76263267	0.23736735	0.914303	0.51397663	262.61636	1.0206689	0.11598942	2.548614	1.8921592	0.8679871	238.35938
0	S=C(NC1CCCCC1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	227.5	10	0.5	1	5	3.2007303	8.9017506	1295	38	12	51	68.673065	1.3465307	27	12	0.23076923	12	52	1	12	0.23076923	39	0	16.213409	14.041451	8.6513634	7.3153839	0	341.51898	24	0	21	0	0	0	1	1	0	1	25	18.120956	15.413849	10.998037	9.0268402	0	0.42571631	5.643856	126	2.1063349	1.4241899	-1.4241899	0.15260372	0.25225076	83.476501	38.316223	40.003525	0	10.324173	0	0	64.320847	149.25078	0	0	0	0.13689101	7.7675405	0.95368707	0.56269825	0.020082576	0.046312924	0.43730173	0.026230348	375.36786	221.47606	7.9044313	18.228603	172.12042	10.324173	1.428	-1.423	1.428	-1.423	0.15196079	0.2522839	0.95368707	0.56269825	0.020082576	0.046312924	0.43730173	0.026230348	375.36786	221.47606	7.9044313	18.228603	172.12042	10.324173	0.15196079	0.2522839	20.313601	7.7091413	5.25	17.009705	6.402534	4.3344979	4.5377173	59.765411	31.316589	10.414467	2	0	0	2	18	31.384512	0	0	5.6825762	293.73578	23.833683	13.566921	5.5468001	25.385227	18.7241	0	0	9.5567245	0	0	123.50229	0	253.1483	10.72725	0	25.385227	0	14.800153	20.767498	123.50229	0.71334887	245.14812	64.349998	0.67887074	393.59647	503.06924	5.8080001	4.0573058	-163.99463	-1321.3081	5.5585399	-8.3495703	8.3495703	-0.59704	107.03519	14.104156	-0.98509163	64.076591	0.031592358	5.0645442	1.8861632	10.509777	0.2066005	16.426916	65.061684	2.9532554	-165.81451	-1309.6469	37.536369	-8.6347904	8.6347904	-0.55338001	0.35877535	5436.7227	3.9898922	5.2175293	-153.76926	-1299.9669	4.31078	-8.4870501	8.4870501	-1.02801	633.89386	439.73117	194.16267	622.79852	11.095336	627.9361	276.29349	245.56851	351.64264	0.69369847	0.30630156	0.98249656	0.017503461	0.99060136	0.4358671	397.94818	0.94130987	0.12396383	3.5365958	2.3950899	1.2451823	362.8125
0	O=[N+]([O-])c1ccc(NN=C2Cc3cccc(C)c32)c([N+](=O)[O-])c1	227.5	12	0.5	1	6	3.389267	8.7410545	1272	35	12	35	61.901997	1.7686285	12	5	0.13513513	12	37	3	6	0.16216215	22	0	12.145843	8.6712084	6.8138814	4.9391575	0	312.285	23	0	15	0	0	0	4	4	0	0	25	16.560114	9.9911995	10.969234	6.6766701	0	0.45137304	5.643856	122	1.516266	1.7268882	-1.7268882	0.1718681	0.14959121	44.491688	52.60284	6.6995511	8.6190128	0	13.399102	0	35.419662	36.764713	0	13.296394	0	67.862099	0	0.70890301	0.54931074	0.24309821	0.29109699	0.45068929	0.047998782	197.89386	153.34286	67.862099	81.2612	125.81219	13.399102	1.728	-1.724	1.728	-1.724	0.171875	0.14965197	0.70890301	0.54931074	0.24309821	0.29109699	0.45068929	0.047998782	197.89386	153.34286	67.862099	81.2612	125.81219	13.399102	0.171875	0.14965197	17.811199	7.4861112	3.8194444	12.396849	5.1168327	2.5748317	2.7579391	42.009518	16.290483	8.0332298	1	0	0	1	13	9.4210396	0	0	9.4210396	154.7496	94.660301	0	3.1836901	0	34.816208	0	101.87002	9.5567245	35.531414	0	105.85911	0	41.596256	8.4793501	14.171232	16.663008	101.87002	9.5567245	26.158472	124.72751	2.7567475	33.326015	116.03	0.83061957	279.15506	375.96631	3.8380001	8.1591311	-181.49161	-1144.8092	136.41566	-9.2642298	9.2642298	-1.64753	84.838066	35.060894	-9.2651243	42.542099	0.010431762	-8.596323	-1.7726067	5.6590266	2.441962	3.3382185	51.807224	7.0804663	-181.89151	-1139.8014	133.60905	-9.63764	9.63764	-1.58147	1.061372	5458.9131	4.1809745	7.6449385	-163.79012	-1116.7709	98.056061	-9.3044996	9.3044996	-1.7150199	523.74176	274.66962	249.07214	365.1019	158.63986	474.62909	429.40036	25.597477	45.228729	0.52443713	0.47556287	0.6971029	0.3028971	0.90622735	0.81987041	305.5116	1.1353238	0.006170564	3.8521349	1.8566369	0.30259651	275.0625
0	ClC1c2ccccc2C1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	227.5	12	0.5	1	6	3.3740861	8.7450895	1260	35	12	32	62.167706	1.9427408	9	4	0.11764706	12	34	3	5	0.14705883	19	0	12.227329	7.6188021	6.922112	4.3927345	1	332.703	23	0	14	1	0	0	4	4	0	0	25	16.560114	8.9911995	10.986071	6.1161566	0	0.45137304	5.643856	122	1.5317783	1.7917026	-1.7917026	0.1656508	0.14417978	14.463444	61.13361	7.6657071	8.6190128	0	13.399102	0	14.463444	49.019615	29.581947	13.296394	0	67.862099	0	0.70926678	0.62333012	0.24279439	0.29073319	0.37666988	0.047938794	198.24318	174.2235	67.862099	81.2612	105.28088	13.399102	1.791	-1.789	1.791	-1.789	0.16582915	0.14421465	0.70926678	0.62333012	0.24279439	0.29073319	0.37666988	0.047938794	198.24318	174.2235	67.862099	81.2612	105.28088	13.399102	0.16582915	0.14421465	17.811199	7.4861112	3.6651394	13.2738	5.4985447	2.6624644	3.1733298	40.429138	13.430863	8.0577173	1	0	0	1	13	9.4210396	0	0	9.4210396	157.2343	94.660301	0	3.7082	0	34.816208	0	101.87002	6.37115	16.663008	0	123.50229	4.7258277	47.418888	8.5057497	14.171232	16.663008	101.87002	11.096977	26.158472	123.50229	2.7567475	39.148643	116.03	0.90533131	279.50436	367.49307	4.1290002	8.5063276	-190.34476	-1155.2593	138.79507	-9.4134102	9.4134102	-1.71995	83.482903	34.897285	-8.2131786	41.122932	0.005461185	-8.9483204	-1.7137991	5.4566402	2.4415617	3.7143826	49.336113	8.1964607	-189.86386	-1147.6835	136.37495	-9.8195	9.8195	-1.66935	1.2254084	5632.458	4.1145339	7.8140931	-170.35991	-1125.8372	105.21264	-9.4412203	9.4412203	-1.7871799	525.18091	228.48781	296.69312	371.07516	154.10573	409.22165	530.78394	68.205299	121.5623	0.43506494	0.56493503	0.70656639	0.29343361	0.77920133	1.0106688	304.23392	1.2245797	0.005846879	3.9401209	1.6955262	0.30128092	271.6875
0	BrC(c1ccccc1)=C(Br)c1ccccc1	227.5	9	0.44444445	0.80000001	5	2.9087234	7.6952562	448	22	12	26	33.689182	1.2957377	10	2	0.074074075	12	27	1	3	0.11111111	14	0	11.701425	7.7735028	6.5353284	4.5713673	0	338.04199	16	2	14	0	0	0	0	0	0	0	17	11.380469	9.3804693	7.7876935	6.6329932	0	0.56510133	5.0874629	78	1.8527932	0.69914615	-0.69914615	0.089219205	0.088282295	4.5044155	42.653858	0	0	0	0	0	91.666779	122.54904	0	0	0	0	0	1	0.81957555	0	0	0.18042445	0	261.37408	214.21582	0	0	47.158276	0	0.69999999	-0.70200002	0.69999999	-0.70200002	0.088571429	0.088319086	1	0.81957555	0	0	0.18042445	0	261.37408	214.21582	0	0	47.158276	0	0.088571429	0.088319086	12.456747	6.0743804	3.25	11.830418	5.7479973	3.0669899	4.2500753	37.407928	13.51207	7.5523753	0	0	0	0	16	0	0	0	0	254.25613	0	0	5.3021998	0	0	0	0	6.37115	0	0	182.54205	0	91.908188	7.7551999	0	0	0	6.37115	6.110209	176.43184	0	91.908188	0	0.98046964	261.37408	344.77557	6.2639999	2.2260005	-114.28053	-644.59454	75.947128	-9.5921297	9.5921297	-0.21013001	52.694649	2.0309978	0.91691166	32.271275	0.000147935	-0.27376723	-0.45131019	3.907474	0.040240079	14.936064	31.354362	2.4590082	-113.83573	-641.75	68.503708	-9.53755	9.53755	-0.38499001	0.31876644	2875.9702	2.9168015	2.119288	-109.20243	-631.16211	78.758682	-9.7721701	9.7721701	-0.88529998	460.41257	189.228	271.18457	460.41257	0	132.45959	190.37158	81.956589	57.91198	0.41099659	0.58900344	1	0	0.28769761	0.4134804	278.0437	1.2903136	0.35653251	2.2833755	1.6121595	1.3634113	261.98438
0	[Cl+3]([O-])([O-])([O-])[O-].O=C(Nc1ccccc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1	227.5	12	0.91666669	11	1	3.390569	9.2714367	1874	40	24	50	81.585281	1.6317056	18	5	0.096153848	24	52	1	5	0.096153848	27	0	17.398338	13.314955	10.600764	7.6367512	0	451.862	32	0	24	1	0	0	1	6	0	0	34	22.97648	16.062267	15.292827	11.082483	0	0.35236704	6.0874629	160	0.0000000243	2.6006327	-2.6006327	0.1400505	0.12386879	6.6995511	103.64699	0	8.6190128	0	12.949531	16.917038	73.529427	110.29414	14.74075	0	67.279411	13.566921	0.13689101	0.74123472	0.65256959	0.18904544	0.25876531	0.34743041	0.069719858	317.52988	279.54752	80.983223	110.84979	148.83212	29.86657	2.605	-2.6029999	2.605	-2.6029999	0.13973129	0.12370342	0.74123472	0.65256959	0.18904544	0.25876531	0.34743041	0.069719858	317.52988	279.54752	80.983223	110.84979	148.83212	29.86657	0.13973129	0.12370342	26.602076	13.185255	9.6523666	19.659245	9.6421423	7.0063677	5.9236636	62.334274	28.723726	12.049069	5	0	2	1	21	78.342575	0	17.244507	5.6825762	290.11078	36.56612	0	5.6718001	0	23.269535	100.00406	0	27.047791	9.5073462	0	317.20291	0	2.7567475	11.11282	133.37363	0	0	3.185575	38.036289	299.93414	5.2587838	0	110.52	0.80206829	428.37964	563.37097	7.3039999	16.696678	-251.60965	-1893.4852	318.72238	-9.6470804	9.6470804	-3.3164799	80.077568	7.2061071	-9.4258585	58.644493	0.031390414	-40.525688	0.54370075	7.0138893	9.2495737	6.6379852	68.070351	18.221767	-251.18228	-1871.6505	391.61584	-9.5117397	9.5117397	-3.4340601	5.000762	10011.546	4.7070374	18.34321	-232.12619	-1878.4839	20.806971	-9.6812201	9.6812201	-3.5791299	707.79242	330.56885	377.22357	551.91016	155.88223	861.13184	981.91296	46.654716	120.78108	0.46704209	0.53295791	0.7797628	0.22023723	1.2166446	1.3872894	458.13113	1.12155	0.096632048	4.0700998	2.7077847	1.2652189	402.89062
0	[Cl+3]([O-])([O-])([O-])[O-].[s+]1c(cc(cc1c1ccccc1)C(=O)Nc1ccccc1)c1ccccc1	227.5	12	0.91666669	11	1	3.390569	9.2714367	1874	40	24	50	85.48542	1.7097083	18	5	0.096153848	24	52	1	5	0.096153848	27	0	18.214834	13.314955	11.41726	7.6367512	0	467.92899	32	0	24	1	0	0	1	5	0	1	34	22.97648	16.062267	15.292827	11.082483	0	0.35236704	6.0874629	160	0.0000000243	2.4118044	-2.4118044	0.15814097	0.13356796	37.834976	72.511559	0	16.988216	0	12.949531	19.760618	73.529427	110.29414	14.74075	0	64.77565	13.566921	0.13689101	0.74561316	0.63383883	0.17955044	0.25438684	0.36616117	0.074836411	325.89908	277.04376	78.479462	111.18961	160.04491	32.710148	2.415	-2.411	2.415	-2.411	0.15776397	0.13355455	0.74561316	0.63383883	0.17955044	0.25438684	0.36616117	0.074836411	325.89908	277.04376	78.479462	111.18961	160.04491	32.710148	0.15776397	0.13355455	26.602076	13.185255	9.6523666	20.762114	10.203238	7.4244843	6.6200247	64.432274	29.087727	12.635842	5	0	2	1	23	78.342575	0	34.501369	5.6825762	298.47998	19.649082	0	6.1402998	0	23.269535	100.00406	0	27.047791	0	0	309.02209	0	34.034435	11.67392	123.86628	0	0	3.185575	29.85545	299.93414	5.2587838	31.277687	97.379997	0.81365871	437.08868	575.09247	8.1190004	16.741587	-246.19455	-1871.2347	337.21625	-9.5626297	9.5626297	-3.1408999	77.466881	6.429666	-12.675605	48.62183	0.074300438	-41.03458	-1.074303	8.1123638	5.5918069	15.303022	61.297436	19.829905	-247.13727	-1850.494	431.21561	-9.5640001	9.5640001	-3.8448701	4.8935342	10528.408	4.7434177	20.301708	-227.45728	-1843.7776	68.640694	-9.7107096	9.7107096	-3.9425099	724.81128	342.37354	382.43774	562.21008	162.60117	826.83209	922.05737	40.064205	95.225304	0.47236231	0.52763766	0.77566409	0.22433588	1.1407551	1.2721344	465.785	1.1352763	0.085660972	4.0295858	2.9666626	1.1793751	412.17188
0	O=[N+]([O-])c1ccc(NN=Cc2ccccc2CCC)c([N+](=O)[O-])c1	227.5	13	0.46153846	0.85714287	7	3.5037637	8.8630323	1495	35	12	40	68.877121	1.7219281	16	8	0.19512194	12	41	3	9	0.21951219	26	0	13.007649	9.5330153	7.3240356	5.4147196	0	328.328	24	0	16	0	0	0	4	4	0	0	25	17.526733	10.957819	11.524076	7.1397595	0	0.42571631	5.643856	116	1.7988861	1.8601259	-1.8601259	0.15955742	0.13887624	58.858521	54.434059	6.6995511	8.6190128	0	13.399102	0	25.373297	76.468605	0	3.8753545	9.4210396	67.862099	0	0.72098684	0.56305969	0.23778647	0.27901313	0.43694031	0.041226659	234.3284	183.0004	77.283134	90.682236	142.01025	13.399102	1.8609999	-1.859	1.8609999	-1.859	0.15959162	0.13878429	0.72098684	0.56305969	0.23778647	0.27901313	0.43694031	0.041226659	234.3284	183.0004	77.283134	90.682236	142.01025	13.399102	0.15959162	0.13878429	20.313601	10.222222	6.046401	14.373448	7.1148119	4.1586242	4.2610159	46.436687	20.663313	8.7614765	1	0	0	1	15	9.4210396	0	0	9.4210396	204.45755	87.960747	0	3.9014699	0	32.05946	17.214357	101.87002	6.37115	35.531414	0	123.50229	18.868406	41.596256	9.1404495	14.171232	16.663008	101.87002	6.37115	26.158472	161.23911	0	50.540371	116.03	0.79250461	325.01065	414.29156	5.0489998	8.1949329	-189.51741	-1237.0364	84.971672	-9.2014904	9.2014904	-1.68729	71.200348	13.908989	-8.909667	51.138138	0.001061279	-6.3763723	2.1827288	5.5541539	2.4026084	-1.5847203	60.047802	7.334383	-189.93985	-1228.7939	109.94588	-9.52843	9.52843	-1.59682	1.0670898	6778.8335	4.5438452	7.7649956	-171.66853	-1208.1632	58.612831	-9.2564297	9.2564297	-1.72834	579.89709	305.07053	274.82654	410.70752	169.18956	567.73627	510.90256	30.243979	56.833698	0.52607703	0.47392297	0.70824212	0.29175791	0.97902936	0.88102281	339.43378	1.0764301	0.0069619	4.2289805	2.0723236	0.35285771	305.01562
0	O=[N+]([O-])c1ccc(C=Cc2cccc3ccccc32)c([N+](=O)[O-])c1	227.5	12	0.5	1	6	3.389142	8.8730536	1399	38	16	36	58.039101	1.6121973	12	4	0.10526316	17	38	3	5	0.13157895	18	0	12.455624	9.9282036	7.1475949	5.9700847	0	320.30399	24	0	18	0	0	0	2	4	0	0	26	17.104084	11.949383	11.558551	8.5824833	0	0.43739632	5.7004399	124	1.5496955	1.6195289	-1.6195289	0.17574786	0.15950768	12.254904	73.704147	0	0	0	13.399102	0	31.135427	98.03923	0	0	0	67.862099	0	0.72583473	0.66477782	0.22895838	0.2741653	0.33522218	0.045206927	215.13371	197.03676	67.862099	81.2612	99.358147	13.399102	1.619	-1.618	1.619	-1.618	0.17603458	0.15945612	0.72583473	0.66477782	0.22895838	0.2741653	0.33522218	0.045206927	215.13371	197.03676	67.862099	81.2612	99.358147	13.399102	0.17603458	0.15945612	18.781065	8.5895061	4.6011772	12.389385	5.5537062	2.9321513	2.8669586	45.089516	15.630484	8.82969	0	0	0	0	18	0	0	0	0	206.59216	81.2612	0	4.8266001	0	14.171232	0	101.87002	6.37115	0	0	181.57777	35.286369	5.513495	9.2626801	14.171232	0	101.87002	6.37115	10.659424	176.43184	35.286369	0	91.639999	0.78771973	296.3949	406.62177	5.6350002	6.0715189	-180.26759	-1166.9426	105.32622	-8.9925404	8.9925404	-1.80164	78.545425	6.73315	-7.2216487	49.759628	0.023139073	-6.3832755	1.2923251	6.0245562	0.45537558	14.712626	56.981277	6.0895452	-180.57205	-1158.448	115.80286	-8.8885403	8.8885403	-1.91926	1.187198	5749.8257	4.2368798	6.0753207	-165.18222	-1141.2817	70.159767	-9.1104002	9.1104002	-1.8536201	529.97571	238.34528	291.63046	371.17563	158.80008	385.88098	471.85806	53.285183	85.977081	0.44972867	0.55027133	0.70036346	0.29963651	0.72811067	0.89033902	319.76401	1.0815371	0.012833077	3.8236914	1.9015666	0.43315989	296.15625
0	P(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2ccccc2c1	227.5	12	0.5	1	6	3.4107687	9.6543131	2532	54	30	52	56.977482	1.0957208	21	3	0.052631579	33	57	0	3	0.052631579	24	0	17.965996	16.624355	11.958613	9.9461527	1	412.47198	31	0	30	0	0	0	0	0	1	0	36	20.622746	20.045395	15.348469	14.348469	0	0.38402861	6.1699252	174	1.2065014	1.4815674	-1.4815674	0.1203373	0.042088173	0	89.573105	0	10.23774	0	0	0	13.251238	268.54013	0	0	0	0	0	1	0.73844272	0	0	0.26155731	0	381.60223	281.79138	0	0	99.810844	0	1.48	-1.479	1.48	-1.479	0.12027027	0.041920215	1	0.73844272	0	0	0.26155731	0	381.60223	281.79138	0	0	99.810844	0	0.12027027	0.041920215	21.527779	9.7001152	4.5370369	15.142599	6.7365341	3.1214967	3.290601	70.432655	28.567347	13.406531	0	0	0	0	31	0	0	0	0	366.65451	0	0	6.9043999	1.0692306	0	0	0	0	0	0	385.94467	0	23.648579	13.7666	0	0	0	0	16.507017	370.50687	0	23.648579	13.59	0.68322003	381.60223	603.71765	8.2819996	1.3119104	-184.49155	-1591.306	156.4166	-8.2559996	8.2559996	-0.38820001	110.83418	5.0011601	1.6135222	86.86821	0.005064142	-1.330539	-0.43859872	10.510381	0.59150761	8.8879585	85.254692	1.5158806	-185.87605	-1568.2722	120.3778	-8.5626497	8.5626497	-0.47336	0.054920457	7974.6069	4.3970094	0.88122016	-173.29309	-1537.1309	142.67218	-8.4603901	8.4603901	-0.50874001	693.88123	365.08191	328.79935	693.88123	0	540.32123	486.29422	36.282555	54.026978	0.52614462	0.47385535	1	0	0.77869409	0.70083207	431.30542	0.96611798	0.14878766	3.5056703	3.1071472	1.3522424	426.9375
0	ClCc1c(C)ccc2c1ccc(C)c2CCl	228	7	0.42857143	0.75	4	2.6171043	7.7355042	396	28	10	30	38.60078	1.2866926	14	4	0.12903225	11	31	0	4	0.12903225	20	0	10.991402	8.7236147	6.3820415	4.7784739	1	253.172	16	0	14	2	0	0	0	0	0	0	17	11.706742	9.7067423	7.6850705	6.2708569	0	0.56510133	5.0874629	82	2.1526115	0.70380557	-0.70380557	0.088631146	0.1710248	64.678902	17.061544	0	0	0	0	0	50.746593	49.019615	59.163895	0	0	0	0	1	0.66036373	0	0	0.33963627	0	240.67055	158.9301	0	0	81.740448	0	0.704	-0.70200002	0.704	-0.70200002	0.08806818	0.17094018	1	0.66036373	0	0	0.33963627	0	240.67055	158.9301	0	0	81.740448	0	0.08806818	0.17094018	12.456747	5.1041665	2.2041523	11.533457	4.7001209	2.0213749	3.3880403	38.335102	16.144897	7.1357398	0	0	0	0	16	0	0	0	0	230.70541	0	0	5.4670401	0	0	0	0	12.7423	0	0	75.718666	0	183.31619	7.2946	0	0	0	12.7423	5.1459289	108.93961	0	144.94931	0	0.76599067	240.67055	330.51575	5.1680002	0.016431676	-118.52261	-700.66412	1.26955	-8.7237997	8.7237997	-0.69608003	51.052887	2.8686013	0.11464833	39.695789	0.006694374	-0.88113302	0.20085099	7.3579307	0.022904102	0.92301977	39.581142	0.012206555	-116.97839	-691.97498	5.28477	-8.9491901	8.9491901	-1.0553	0.000444061	2555.4658	3.177073	0.066603303	-108.77296	-687.00714	3.56934	-8.8312998	8.8312998	-0.80954999	451.67532	207.82043	243.85489	451.67532	0	146.30559	171.18613	36.034458	24.880548	0.46011022	0.53988975	1	0	0.3239176	0.37900263	268.9071	1.0258315	0.038508609	2.8721554	1.7738523	0.56362063	246.79688
0	O=[N+]([O-])c1cccc(c1)C1NC(=O)NC(C)=C1C(=O)OCC	228	10	0.5	1	5	3.0736475	8.6603317	1005	35	6	37	64.47892	1.7426735	15	7	0.18421052	6	38	4	7	0.18421052	28	0	12.082314	8.5938578	6.6343021	4.1058245	0	305.29001	22	0	14	0	0	0	3	5	0	0	23	16.275656	9.5769854	10.434759	5.2507834	0	0.4530769	5.523562	110	2.1270211	2.1634517	-2.1634517	0.14837366	0.15114495	56.801674	54.191528	0	17.238026	0	21.408051	17.440542	39.703896	24.509808	0	0	13.566921	47.497971	2.7775381	0.6520552	0.43388861	0.21631531	0.3479448	0.56611139	0.13162948	192.44493	128.05614	63.842426	102.69102	167.07982	38.848595	2.1630001	-2.1630001	2.1630001	-2.1630001	0.14840499	0.15117891	0.6520552	0.43388861	0.21631531	0.3479448	0.56611139	0.13162948	192.44493	128.05614	63.842426	102.69102	167.07982	38.848595	0.14840499	0.15117891	18.340265	8.203125	4.5211182	13.690819	6.0314279	3.2877698	3.7534175	41.951897	22.806105	7.7112713	2	0	0	2	11	27.133842	0	0	11.365152	159.25401	81.982948	0	1.8813	36.0215	19.661037	34.862103	71.861267	3.185575	5.9423227	0	70.572739	3.9819686	93.270996	7.69488	65.809937	0	86.956512	13.109866	2.7567475	70.572739	33.501678	66.652031	113.25	0.81628144	295.13596	374.00089	1.696	4.7938004	-182.93573	-1228.7759	-74.857132	-9.5848103	9.5848103	-1.16565	46.912766	10.622186	-8.261591	29.684151	0.19058102	-8.8845396	0.91483676	3.2126491	0.84598881	2.2883608	37.945744	4.7259812	-183.46619	-1216.2511	-67.959419	-9.7967997	9.7967997	-1.24165	1.2570337	3221.2156	3.2482812	4.7415133	-166.62328	-1201.5667	-99.049339	-9.3701897	9.3701897	-1.2921	501.77612	303.77744	197.99869	337.70032	164.07582	657.07062	428.27115	105.77876	228.79945	0.60540432	0.39459565	0.67300993	0.3269901	1.3094896	0.85351044	310.7388	1.1396068	0.2962257	2.4266205	2.0811534	1.3207275	267.89062
0	NC=1=Nc2ccccc2N=1	228	5	0.40000001	0.66666669	3	2.1091723	6.3333778	108	11	0	16	24.083853	1.5052408	6	1	0.05882353	0	17	4	1	0.05882353	13	0	5.2811785	3.809401	3.0104525	1.8273503	0	132.146	10	0	7	0	0	0	3	0	0	0	11	6.9746914	4.5604777	4.8601732	2.6498299	0	0.76016748	4.4594316	52	2.0176353	0.93746859	-0.93746859	0.28351137	0.30228406	0	30.460646	17.238026	0	0	15.681574	0	24.509808	24.509808	0	0	11.365152	6.6511192	0	0.74161291	0.51401532	0.13814449	0.25838709	0.48598471	0.1202426	96.718285	67.035889	18.016272	33.697845	63.380245	15.681574	0.889	-0.88700002	0.889	-0.88700002	0.18897638	0.38669673	0.94900078	0.51401532	0.050999206	0.050999206	0.48598471	0	123.76501	67.035889	6.6511192	6.6511192	63.380245	0	0.18897638	0.38669673	6.6942148	2.5599999	1.2409972	4.3433628	1.569375	0.7257185	0.68163645	19.620758	8.5392418	3.6916502	3	0	0	1	5	11.365152	0	0	0	78.91555	13.399102	17.742489	0.41369	32.897186	5.513495	0	3.1243138	0	33.57106	0	70.572739	0	0	4.0580401	0	33.57106	3.1243138	0	32.897186	70.572739	5.513495	0	50.740002	0.75113231	130.41614	175.92906	0.149	1.4588835	-69.245766	-312.35345	105.89418	-8.9387102	8.1064796	-5.0721698	40.364811	30.305916	-3.7235186	9.2920914	0.0000654	-1.7351913	-1.4669652	2.2332346	0.27252892	0.000468833	13.01561	0.97293472	-69.363434	-313.49689	73.946663	-9.0623302	8.4429998	-5.3429799	0.29871359	589.16156	2.1114957	1.9519378	-60.987095	-300.33414	83.482872	-8.8519497	8.2764502	-5.3165302	302.2348	179.21922	123.01558	240.64928	61.585526	168.10764	115.51163	56.203651	52.596008	0.59298009	0.40701988	0.79623282	0.20376715	0.55621535	0.38219169	144.2104	1.0236436	0.00000108	2.3283002	1.2567383	0.002414259	129.09375
0	N1=CC(C)(C)c2ccccc12	228	5	0.40000001	0.66666669	3	2.0962405	6.6357594	135	15	6	22	26.834467	1.2197485	11	2	0.086956523	6	23	1	2	0.086956523	16	0	6.8339648	6.3867512	3.847831	3.3660254	0	145.205	11	0	10	0	0	0	1	0	0	0	12	7.8973413	7.1902347	5.2003069	4.2920585	0	0.71860999	4.5849624	60	2.1387148	0.58428627	-0.58428627	0.13543272	0.44269872	42.33823	28.026482	0	0	0	0	0	14.463444	74.260063	0	0	0	5.6825762	0	0.96551222	0.572954	0.034487762	0.034487762	0.427046	0	159.08823	94.40609	5.6825762	5.6825762	70.364716	0	0.58399999	-0.58499998	0.58399999	-0.58499998	0.13527398	0.44273505	0.96551222	0.572954	0.034487762	0.034487762	0.427046	0	159.08823	94.40609	5.6825762	5.6825762	70.364716	0	0.13527398	0.44273505	7.6388888	2.5	1.2098299	5.4812407	1.726912	0.80746067	0.86051095	26.034723	13.345277	4.5886359	1	0	0	0	9	5.6825762	0	0	0	144.55893	6.6995511	0	2.6801	0	0	17.214357	0	3.185575	16.78553	0	70.572739	0	69.408775	4.7620001	0	16.78553	0	3.185575	2.7567475	70.572739	0	83.866386	12.36	0.65365702	164.7708	222.14249	3.0320001	2.194016	-71.012749	-381.45944	50.405369	-9.1772003	9.1772003	-0.17253999	33.775383	13.15566	0.048945595	16.778854	0.0000568	0.78558689	-1.1295367	2.4143083	0.020824529	2.5560398	16.72991	1.9821397	-71.147255	-380.06976	39.177792	-9.0862103	9.0862103	-0.33285001	0.35585377	688.38556	2.1773341	2.1674588	-65.739052	-372.1579	36.7453	-9.3955297	9.3955297	-0.29672	340.67236	221.57475	119.09762	320.80945	19.862936	129.39966	69.672104	102.47713	59.727547	0.65040421	0.34959576	0.94169492	0.0583051	0.37983608	0.20451352	180.82803	0.86697638	0.19785634	2.1195588	1.3102529	0.94280189	167.48438
0	[S+2]([O-])([O-])(OC)c1cc([N+](=O)[O-])ccc1C#Cc1ccc([N+](=O)[O-])cc1[S+2]([O-])([O-])OC	228.2	13	0.46153846	0.85714287	7	3.5295532	9.5435629	2481	51	12	42	82.238503	1.9580595	12	10	0.23255815	12	43	2	11	0.25581396	28	1	16.890501	9.4641018	10.444819	4.2260675	0	456.40799	30	0	16	0	0	0	2	10	0	2	31	22.689871	11.120955	13.923888	6.2491498	0	0.36176345	5.9541965	154	2.1027451	2.6504714	-2.6504714	0.12042964	0.10916457	50.102123	33.648384	51.952454	0	0	13.399102	8.3692026	74.505119	31.616989	0	0	64.033043	77.752289	0	0.59654111	0.61154532	0.3497602	0.40345886	0.38845471	0.053698689	241.82507	247.90746	141.78534	163.55363	157.47127	21.768305	2.6500001	-2.648	2.6500001	-2.648	0.12037736	0.10913897	0.59654111	0.61154532	0.3497602	0.40345886	0.38845471	0.053698689	241.82507	247.90746	141.78534	163.55363	157.47127	21.768305	0.12037736	0.10913897	26.253902	10.744802	6.5152354	21.995369	8.9441032	5.3986573	6.5576282	52.181515	32.414482	10.191696	6	0	0	0	16	73.923241	0	0	0	218.62717	104.28677	0	1.5730079	0	110.51461	34.257126	135.93117	6.37115	73.869202	0	105.85911	0	5.513495	10.05624	127.60544	0	104.97148	40.432297	5.513495	105.85911	0	87.934036	178.38	0.95933294	405.37872	475.75555	3.2320001	2.6928322	-269.31299	-1913.86	-100.80484	-11.01426	11.01426	-2.3238201	38.660713	12.68645	-19.082348	28.781357	0.029668828	-26.078766	2.1675713	4.5167322	3.9262717	-9.5210686	47.863705	4.7509093	-272.53067	-1886.5327	223.20006	-10.92901	10.92901	-2.5185699	1.5164474	9044.2451	4.4515324	2.7641988	-247.37711	-1860.788	-126.51556	-10.95154	10.95154	-2.1298599	620.10516	280.82358	339.28159	328.2085	291.89667	744.18243	898.41766	58.458019	154.23518	0.45286444	0.54713559	0.52927876	0.47072122	1.2000908	1.448815	404.36829	1.3177296	0.23066986	3.6362669	1.780568	1.74643	346.35938
0	Cl.O(C)c1ccc2CCNCc2c1	228.5	7	1	0	0	2.4826286	6.8545036	190	16	6	27	41.859715	1.5503597	14	2	0.074074075	6	27	0	2	0.074074075	21	0	8.4863644	6.3533711	4.2646198	2.9451406	0	199.681	13	0	10	1	0	0	1	1	0	0	13	8.3889055	6.9746914	5.8981781	3.7828231	0	0.6193822	4.7004399	60	0.0000000393	1.003571	-1.003571	0.14488229	0.34666499	76.974625	34.050835	16.592377	0	0	0	0	37.628201	12.254904	36.07946	0	0	0	2.6406472	0.98778731	0.40978071	0.01221272	0.01221272	0.59021932	0	213.5804	88.60321	2.6406472	2.6406472	127.61784	0	1.0039999	-1.0039999	1.0039999	-1.0039999	0.14442231	0.34661356	0.98778731	0.40978071	0.01221272	0.01221272	0.59021932	0	213.5804	88.60321	2.6406472	2.6406472	127.61784	0	0.14442231	0.34661356	11.076923	5.0242214	2.4793389	10.225179	4.6046796	2.2585282	3.6218212	31.017101	18.300898	5.690815	1	0	0	1	10	0	0	0	0	185.07718	10.962276	5.6825762	2.40927	29.010639	0	0	18.439579	6.37115	54.252274	0	52.929554	0	76.184502	5.5574698	0	10.999887	18.01075	11.614578	0	90.237534	18.439579	87.885361	21.26	0.74413955	216.22105	268.3381	2.6800001	1.2940468	-102.97676	-525.19879	-41.93763	-8.7822504	8.7822504	0.43302	34.58839	7.2961659	0.60372692	27.537989	0.034802534	-1.7948241	0.3921389	4.7287993	4.2754722	-5.4015074	26.934261	0.97403181	-102.39671	-521.76337	-37.12075	-8.8294897	8.8294897	0.072839998	0.28372383	3314.1223	4.0739517	1.363084	-94.259659	-512.60413	-39.989399	-8.89849	8.89849	0.3118	457.68427	280.65506	168.95915	438.08652	19.597733	281.77768	169.63498	111.69592	112.1427	0.61320674	0.36916095	0.95718068	0.042819329	0.61565953	0.3706376	240.74574	1.0027922	0.024568764	3.415899	1.4308928	0.53542262	199.125
0	Clc1cc(Cl)c(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C(F)(F)F)cc1Cl	229	12	0.5	1	6	3.4029112	9.1105824	1666	44	11	34	70.651215	2.0779769	8	5	0.1388889	11	36	3	6	0.16666667	22	0	15.081042	7.7320509	8.0037603	3.4820509	0	423.61298	26	0	14	3	3	0	6	0	0	0	28	19.223249	8.8174725	12.074406	4.6488485	0	0.41210872	5.8073549	142	1.6546643	1.967425	-1.967425	0.2207929	0.14406836	19.495708	26.355398	30.637129	29.080677	0	0	9.0455017	55.51239	88.745842	18.842079	45.146946	5.6825762	6.6511192	0	0.93621868	0.65806681	0.036795542	0.063781306	0.34193316	0.026985761	313.81616	220.58095	12.333695	21.379198	114.61441	9.0455017	1.966	-1.964	1.966	-1.964	0.22075279	0.14409369	0.93621868	0.65806681	0.036795542	0.063781306	0.34193316	0.026985761	313.81616	220.58095	12.333695	21.379198	114.61441	9.0455017	0.22075279	0.14409369	20.727041	7.7879934	4.3795042	17.876089	6.6749606	3.7368722	4.5893154	44.785343	17.574656	9.058445	4	0	0	1	14	33.945694	0	0	17.742489	223.91042	49.179329	0	6.4289999	32.897186	28.955841	0	0	0	50.111546	0	66.188118	0	205.82162	9.64044	0	113.43147	7.7595162	0	23.427902	85.826744	2.7567475	150.77194	80.919998	1.016683	335.19537	416.6618	4.81076	2.2090235	-247.9369	-1490.223	8.78055	-8.7290001	8.7290001	-1.54531	56.127178	10.63043	3.0256965	36.620457	0.026386222	-3.0038724	-0.61845225	3.534271	0.98513365	5.9340863	33.594761	2.8851192	-244.83852	-1486.5283	-37.234299	-9.4158602	9.4158602	-1.70968	0.40234846	9059.4346	4.6245117	2.0994573	-217.88335	-1440.0795	-33.390629	-8.7710695	8.7710695	-1.66317	590.59778	209.47162	381.12619	567.8988	22.699018	411.8212	748.5318	171.65456	336.7106	0.35467729	0.64532274	0.96156603	0.038433973	0.69729555	1.2674139	352.53741	1.3698767	0.014259379	3.8136864	2.0968368	0.45540237	309.23438
0	S(C)C=1[nH0]2[nH0]c(N)c(N=Nc3ccc(F)cc3)c2N=C(N)C=1C#N	229	13	0.46153846	0.85714287	7	3.3965235	8.8669443	1370	40	11	35	64.16819	1.8333769	11	7	0.1891892	11	37	3	8	0.21621622	22	1	13.250093	7.809401	7.8636713	3.0713673	0	342.362	24	0	14	0	1	0	8	0	0	1	26	17.26722	9.154336	11.545244	4.3745747	0	0.43739632	5.7004399	126	1.6113509	2.1469193	-2.1469193	0.087391458	0.17813127	12.796158	23.761095	68.633095	46.318703	0	0	0	69.743355	0	38.602695	27.163528	17.591211	6.6511192	6.6511192	0.90282393	0.52342469	0.097176082	0.097176082	0.47657531	0	287.01862	166.40303	30.89345	30.89345	151.50905	0	2.145	-2.145	2.145	-2.145	0.087645687	0.17808858	0.90282393	0.52342469	0.097176082	0.097176082	0.47657531	0	287.01862	166.40303	30.89345	30.89345	151.50905	0	0.087645687	0.17808858	18.781065	8.1314831	3.9077277	13.46473	5.7382441	2.7263203	3.2193296	44.231724	19.468277	8.7041693	5	0	0	2	10	51.688183	0	0	35.484978	157.81664	55.646404	0	3.120584	65.794373	20.767498	0	47.661102	0	84.988297	0	80.815659	0	57.348991	9.1489801	0	114.57059	0	19.787321	53.309448	103.46992	2.3279202	63.910713	130.73	0.85469842	317.91208	400.56467	2.039	3.161665	-185.34074	-1192.2238	172.81976	-8.2344303	8.2344303	-1.1344301	60.007484	16.252705	-0.69969833	31.483049	0.027762709	-4.7612524	-1.1221793	4.2770171	1.2469125	9.0891285	32.182747	2.0430973	-186.80457	-1194.4901	112.40167	-9.0897799	9.0897799	-1.57019	0.32502645	6268.1748	4.2788572	3.3080492	-162.5322	-1149.8341	145.57829	-8.7660103	8.7660103	-1.73774	566.53644	303.32751	263.20895	504.96777	61.56868	650.63751	564.58319	40.118565	86.054321	0.53540689	0.46459314	0.8913244	0.10867558	1.1484478	0.99655229	334.8266	1.2004803	0.029957559	3.8677986	2.0564754	0.66944832	285.1875
0	Nc1[nH0][nH0]2c(N=C(C)C=C2C)c1N=Nc1cc[nH0]cc1	229	10	0.5	1	5	3.151515	8.3399954	826	30	11	33	50.602089	1.5333966	13	5	0.14285715	11	35	3	6	0.17142858	21	0	11.147383	7.8867512	6.0916877	3.3213673	0	267.29599	20	0	13	0	0	0	7	0	0	0	22	14.112519	8.9996357	9.6478672	4.4543605	0	0.49991596	5.4594316	106	1.577994	1.531973	-1.531973	0.12078659	0.18501873	72.483246	28.026482	17.238026	29.080677	0	0	0	74.260063	0	18.842079	9.4210396	5.6825762	12.333695	0	0.93261617	0.45083743	0.067383826	0.067383826	0.54916257	0	249.35162	120.53946	18.016272	18.016272	146.82843	0	1.529	-1.529	1.529	-1.529	0.12099411	0.18508829	0.93261617	0.45083743	0.067383826	0.067383826	0.54916257	0	249.35162	120.53946	18.016272	18.016272	146.82843	0	0.12099411	0.18508829	14.917356	6.405827	3.2766211	9.9317951	4.1642365	2.0929365	2.0679173	39.24831	19.491692	7.3516335	5	0	0	1	7	39.628269	0	0	17.742489	146.8414	49.179329	0	3.2425001	32.897186	37.981853	0	0	0	50.111546	0	90.115013	0	76.821365	7.7768402	0	85.336655	0	0	12.926083	120.25546	2.7567475	66.652031	93.809998	0.76306689	267.36789	350.29169	1.096	6.2021947	-142.57312	-903.58771	181.42001	-8.5689297	8.5689297	-0.97636002	49.033142	10.899475	-0.079477921	31.175138	0.012526003	-1.5399776	-0.83074939	3.1169281	0.86214447	4.6598253	31.254616	5.9349523	-142.84154	-904.80487	129.9895	-8.9010296	8.9010296	-1.1599801	0.32621413	3588.481	3.6640306	5.6101637	-124.60245	-875.25226	134.61404	-8.6782598	8.6782598	-1.08118	514.18457	358.8396	155.34497	473.85934	40.325218	548.66571	237.52246	203.49461	311.14328	0.69788092	0.30211908	0.92157441	0.078425571	1.0670599	0.46194008	289.14148	1.0386729	0.033842672	3.6312795	1.9980841	0.66802394	257.34375
0	O=[N+]([O-])C=1C=CC=2C(=NC(c3ccccc3)=C=2OC(=O)c2ccccc2)C=1	229	12	0.5	1	6	3.3604882	9.2440825	1803	43	12	40	62.532742	1.5633185	13	5	0.11627907	12	43	7	5	0.11627907	24	0	14.032974	11.505553	8.2077427	6.559401	0	357.345	27	0	21	0	0	0	2	4	0	0	30	18.802753	13.811191	13.13103	9.4326534	0	0.41024774	5.9068904	144	1.4644027	1.9586954	-1.9586954	0.1528461	0.13471608	28.926888	59.47805	21.857622	0	0	21.408051	0	36.764713	100.24777	0	0	5.6825762	50.001724	0	0.76233017	0.59406954	0.17167047	0.23766986	0.40593049	0.065999389	247.27504	192.69678	55.684299	77.092354	131.67061	21.408051	1.862	-1.859	1.862	-1.859	0.16433942	0.13878429	0.76233017	0.61333776	0.17167047	0.23766986	0.38666227	0.065999389	247.27504	198.94676	55.684299	77.092354	125.42063	21.408051	0.16433942	0.13878429	20.280001	9.212018	4.6094184	13.375742	5.9692936	2.9476724	2.9571753	51.036308	19.661692	9.9310112	2	0	0	0	17	19.249496	0	0	0	216.16408	79.700478	0	3.9366	0	17.587828	10.999887	50.935009	30.233366	29.502806	0	229.36139	0	0	9.9592896	41.94772	16.78553	50.935009	19.088427	0	229.36139	10.502212	0	84.480003	0.77607358	324.3674	460.45245	5.2659998	9.7050591	-197.56201	-1389.521	85.770973	-9.3541899	9.0171604	-5.9307599	196.40544	74.136787	-3.6959388	50.011059	2.0956857	-6.6821017	-2.3495727	39.251675	58.178951	33.259815	53.706997	9.7164917	-197.91646	-1379.9644	67.975906	-9.2877998	8.9684	-5.82129	1.3608218	6125.6084	4.1402898	9.1628857	-181.31067	-1360.9039	54.516411	-9.4381304	9.1236696	-6.0218401	600.57941	311.64133	288.93805	478.98779	121.59158	610.81702	565.74072	22.703259	45.076263	0.51890111	0.48109886	0.79754287	0.20245713	1.0170462	0.94199157	358.17822	1.0972021	0.085920975	3.4297013	2.5259404	1.0053236	325.6875
0	N#CC(=Cc1c[nH0]ccc1)C1N=C2C=CC=CC2=N1	229	10	0.5	1	5	3.1185942	8.1921778	727	26	6	28	39.473255	1.409759	9	3	0.1	6	30	5	4	0.13333334	18	1	9.9850063	8.1961527	5.7831492	4.1487174	0	245.265	19	0	15	0	0	0	4	0	0	0	21	13.07914	9.957819	9.3645048	6.0244045	0	0.51875818	5.3923173	98	1.5406574	1.2629397	-1.2629397	0.18773128	0.20798656	33.491833	74.295624	0	0	11.190562	0	0	51.228157	36.764713	0	17.742489	11.365152	5.6825762	0	0.88319755	0.50786948	0.070514768	0.11680246	0.49213052	0.046287689	213.52281	122.78309	17.047728	28.238291	118.97801	11.190562	1.2640001	-1.2640001	1.2640001	-1.2640001	0.1875	0.20806962	0.88319755	0.50786948	0.070514768	0.11680246	0.49213052	0.046287689	213.52281	122.78309	17.047728	28.238291	118.97801	11.190562	0.1875	0.20806962	13.959184	6.6352043	3.3659606	8.470788	3.9012744	1.9303849	1.7393088	36.801136	14.458863	7.2165961	4	0	0	0	13	34.790218	0	0	0	187.16562	13.399102	0	2.4996741	0	22.299025	0	51.214245	3.185575	36.756634	0	140.28783	17.643185	0	7.4219999	0	81.415947	3.5531414	22.972897	0	140.28783	23.156679	0	61.400002	0.73095006	241.76111	335.54276	1.265	4.2850275	-124.29408	-740.97394	212.82968	-9.5435896	9.5131397	-6.2704101	53.814819	18.0217	0.38602531	26.194244	0.025246417	-5.5357914	-1.1497087	2.5836856	0.25894159	8.1396503	25.80822	4.8840947	-124.3931	-738.70624	171.59834	-9.5514498	9.4837904	-6.1897001	0.65189797	3083.6521	3.5458055	6.2585306	-110.98515	-720.11469	190.68771	-9.8512497	9.4285698	-6.3418198	477.93863	273.54929	204.38934	415.4259	62.51273	345.7663	258.34814	69.159935	87.418152	0.57235229	0.42764768	0.86920345	0.13079657	0.72345334	0.54054666	268.9173	1.0217379	0.094810277	3.5631957	1.2823156	1.0971534	240.04688
0	Brc1ccc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(Br)c1	229	9	0.44444445	0.80000001	5	2.9858601	8.9227285	1177	47	6	28	58.022865	2.0722451	4	6	0.21428572	6	28	1	6	0.21428572	21	0	13.969901	5.7320509	7.1069593	2.7380338	0	496.94897	24	2	11	0	9	0	1	1	0	0	24	19.137829	6.4307213	10.553549	3.5050015	0	0.41381684	5.5849624	128	3.2562006	2.3269114	-2.3269114	0.18091062	0.13922626	4.5044155	19.495708	0	8.6190128	0	12.949531	27.136505	80.389565	43.624847	0	107.17772	0	13.566921	0.13689101	0.8306371	0.77108026	0.043147869	0.1693629	0.22891977	0.12621504	263.81128	244.89594	13.703812	53.789848	72.705177	40.086037	2.3269999	-2.3280001	2.3269999	-2.3280001	0.18091963	0.13917525	0.8306371	0.77108026	0.043147869	0.1693629	0.22891977	0.12621504	263.81128	244.89594	13.703812	53.789848	72.705177	40.086037	0.18091963	0.13917525	22.041666	6.9575	4.0655999	21.898556	6.9103069	4.0371752	6.3052392	35.042171	19.397827	6.952323	1	0	0	1	20	13.566921	0	0	5.6825762	273.49384	19.649082	0	5.9699998	0	46.548084	23.862217	0	0	0	0	59.039761	0	229.30595	7.25177	23.862217	134.64102	23.278547	0	26.877707	52.929554	5.2587838	91.908188	29.1	1.4008938	317.6011	354.73709	4.7782798	1.923077	-306.3732	-1745.6368	-440.79416	-9.6058102	9.6058102	-1.12711	41.881844	7.8691869	-17.728449	16.032101	0.000164666	-3.6275117	0.32757279	2.1064241	2.3413696	15.546394	33.760548	2.2895355	-303.63669	-1724.3585	-397.48587	-9.7205095	9.7205095	-1.37761	0.28424978	7495.1802	3.8836057	2.367914	-281.55533	-1677.5095	-451.49887	-9.6897202	9.6897202	-1.17529	488.64429	65.895523	422.74875	462.59851	26.045767	153.33888	984.15912	356.85324	830.82025	0.13485377	0.86514622	0.94669789	0.053302102	0.31380472	2.0140605	297.65079	1.8206385	0.091570452	2.9904039	1.3985834	0.90491444	272.95312
0	Brc1ccc(NC(=O)C(=NNC(=S)N)C)cc1	229	11	0.45454547	0.83333331	6	3.2283745	7.8398414	602	20	6	28	55.332909	1.9761753	11	7	0.25	6	28	3	8	0.2857143	19	0	11.430919	5.809401	5.8557329	2.5713673	0	315.19501	17	1	10	0	0	0	4	1	0	1	17	12.836499	6.7151785	7.9860711	3.5436769	0	0.52255934	5.0874629	78	2.2199316	1.4989728	-1.4989728	0.18109852	0.21423458	34.914543	17.061544	55.32209	17.238026	0	12.949531	0	67.767296	43.624847	0	13.296394	0	13.566921	6.7880106	0.88212031	0.51337516	0.072045408	0.11787972	0.48662487	0.04583431	249.22473	145.04347	20.354931	33.304462	137.48573	12.949531	1.498	-1.499	1.498	-1.499	0.18090788	0.21414275	0.88212031	0.51337516	0.072045408	0.11787972	0.48662487	0.04583431	249.22473	145.04347	20.354931	33.304462	137.48573	12.949531	0.18090788	0.21414275	15.058824	7.4380164	5.9281664	14.02966	6.8972998	5.4767852	5.692163	36.086723	16.073277	7.2524986	3	0	0	3	7	54.372471	0	0	32.846104	138.51949	39.515259	0	1.442	50.785416	26.310802	23.862217	0	0	16.663008	0	73.627838	0	127.22888	7.6526799	23.862217	16.663008	17.888229	0	56.719791	70.572739	8.3000526	124.47214	111.6	0.96333355	282.52921	327.19196	1.485	7.5814295	-135.55016	-746.237	60.082829	-8.7702904	8.7702904	-0.829	45.676765	9.2621412	-1.1392126	28.170641	0.005865882	-1.5928364	0.94556075	1.7511791	2.1268773	5.5413761	29.309855	5.9028835	-137.0162	-746.48547	53.163731	-8.8425198	8.8425198	-0.89582002	0.53377634	5763.1084	4.27601	7.1252842	-122.90315	-724.84784	65.849541	-8.7977304	8.7977304	-1.37737	501.10767	282.67822	218.42943	454.76996	46.337704	423.452	327.42572	64.248802	96.026276	0.56410676	0.43589321	0.90752947	0.092470556	0.84503198	0.65340394	287.86118	1.2349237	0.005420369	3.5188003	1.7493982	0.25906518	255.23438
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc(N(C)C)cc1)c1ccccc1OC	229	13	0.46153846	0.85714287	7	3.4897432	8.9716835	1565	40	17	44	72.836075	1.6553655	19	7	0.14893617	17	47	0	7	0.14893617	30	0	15.118	11.196153	8.8439875	4.1873927	0	353.44998	25	0	18	0	0	0	5	1	0	1	28	17.38854	12.698306	12.169035	5.9494896	0	0.43513325	5.8073549	136	1.3550645	1.8035482	-1.8035482	0.11547314	0.19251259	57.289524	61.851692	13.741035	11.190562	13.166624	0	0	97.705536	68.780235	18.842079	0	3.8753545	0	2.503756	0.94398642	0.54938799	0.018281061	0.056013577	0.45061201	0.037732512	329.40067	191.70695	6.3791108	19.545734	157.23944	13.166624	1.801	-1.803	1.801	-1.803	0.11549139	0.19245702	0.94398642	0.54938799	0.018281061	0.056013577	0.45061201	0.037732512	329.40067	191.70695	6.3791108	19.545734	157.23944	13.166624	0.11549139	0.19245702	18.367348	7.9349999	3.7040815	14.525844	6.2099404	2.8760831	3.6081848	53.551067	29.586933	9.983614	2	0	0	1	15	18.842079	0	0	9.4210396	262.77863	42.019012	0	3.2351999	14.124202	52.990814	0	0	3.185575	101.87132	0	146.65897	2.3471277	40.219715	10.08497	0	46.102474	3.8173931	10.776131	26.158472	141.14548	0	133.39778	55.209999	0.76003623	348.94638	465.04364	3.4790001	8.9248123	-178.25319	-1307.6102	155.35387	-8.2777395	8.2777395	-0.39107999	89.616394	22.769041	3.0877306	50.049885	0.040832885	-3.1086838	0.09264487	6.5731378	0.4868491	10.090855	46.962154	7.8854375	-180.13377	-1305.9442	97.4207	-8.7447996	8.7447996	-0.31786999	0.71538109	6515.5591	4.2935038	9.0235586	-160.98746	-1274.4694	120.02236	-8.4481897	8.4481897	-0.65837997	621.20441	371.56409	249.64032	603.22632	17.978109	669.18689	450.1015	121.92377	219.08542	0.59813499	0.40186501	0.97105926	0.028940732	1.0772411	0.72456264	371.52121	1.0459518	0.117075	4.4171638	1.623877	1.5113868	337.92188
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	229	15	0.46666667	0.875	8	3.6379619	9.0680418	1832	41	17	36	70.784882	1.9662468	10	4	0.1025641	17	39	2	4	0.1025641	20	0	13.789958	8.1961527	8.2851086	4.1814094	0	370.349	26	0	15	0	0	0	6	4	0	1	29	18.258783	9.6983061	12.524878	5.932653	0	0.42228913	5.8579812	142	1.2954745	1.9856166	-1.9856166	0.13656381	0.13010043	51.228157	46.444542	13.741035	11.190562	13.166624	13.399102	0	51.228157	19.760618	18.842079	0	3.8753545	67.862099	0	0.68364644	0.51994973	0.23086129	0.31635356	0.4800503	0.085492276	212.43515	161.5683	71.73745	98.303177	149.17003	26.565727	1.987	-1.9859999	1.987	-1.9859999	0.13638651	0.12990937	0.68364644	0.51994973	0.23086129	0.31635356	0.4800503	0.085492276	212.43515	161.5683	71.73745	98.303177	149.17003	26.565727	0.13638651	0.12990937	19.322235	8.1632652	4.0775623	14.12752	5.8879442	2.9124942	3.1993098	45.775928	18.364071	9.1324186	2	0	0	1	14	18.842079	0	0	9.4210396	167.37733	105.61839	0	2.977	0	67.162048	0	101.87002	3.185575	0.69307917	0	146.65897	2.3471277	37.733036	9.3279495	14.171232	35.102585	102.5631	5.5327024	28.915218	141.14548	0	32.21954	134.38	0.90110147	310.73831	410.99588	3.48	6.2740827	-206.61703	-1359.0835	194.25983	-9.2782898	9.2782898	-1.85437	71.985855	14.889856	-0.87804949	44.585613	0.028490812	-12.773215	-0.013642016	6.6597767	0.60286331	5.8357635	45.463661	5.5693841	-208.53706	-1350.6909	157.37172	-9.9559498	9.9559498	-1.7607599	1.3348578	7486.1084	4.4959602	6.0894947	-184.55054	-1320.0894	142.97238	-9.7129803	9.7129803	-1.99368	563.23804	265.00339	298.23465	379.61057	183.62749	526.56171	592.29407	33.231277	65.732315	0.47049978	0.52950019	0.67397887	0.32602111	0.93488306	1.0515875	337.55493	1.2329555	0.065049998	3.8495333	1.7897549	0.98181969	300.375
0	O=C1N(C)C(=O)C(=NNc2cccc(C)c2)C(=O)N1C	229	10	0.5	1	5	3.1338835	8.3435755	831	33	6	34	58.810165	1.7297107	14	5	0.14285715	6	35	4	6	0.17142858	25	0	11.375787	8.3094015	5.9198074	2.8213673	0	274.28	20	0	13	0	0	0	4	3	0	0	21	14.861443	9.2925291	9.4135914	3.8770101	0	0.48464775	5.3923173	102	1.9091986	1.9552282	-1.9552282	0.17096241	0.13553767	91.565407	17.061544	0	8.6190128	6.6995511	25.899061	17.440542	45.466026	24.509808	0	13.296394	13.566921	27.133842	0	0.68845528	0.42564648	0.13974121	0.31154469	0.57435352	0.17180347	200.51819	123.97299	40.700764	90.739922	167.28511	50.039154	1.9579999	-1.955	1.9579999	-1.955	0.17058222	0.13554987	0.68845528	0.42564648	0.13974121	0.31154469	0.57435352	0.17180347	200.51819	123.97299	40.700764	90.739922	167.28511	50.039154	0.17058222	0.13554987	16.371881	6.8400002	3.6213019	11.836827	4.8533549	2.5343451	2.8724163	39.021103	22.798899	7.2146072	4	0	0	1	8	50.121803	0	0	9.4210396	162.64989	56.738708	0	0.81331998	0	42.241127	47.724434	0	3.185575	82.457382	0	70.572739	0	59.944977	7.3172698	71.586647	22.911634	0	3.185575	20.644976	70.572739	18.104271	99.120392	82.080002	0.7831037	291.25812	350.24734	0.91900003	3.7211106	-158.03142	-983.04272	-20.787729	-9.0847397	9.0847397	-0.98738003	52.521149	12.620942	-3.2108619	39.676003	0.050746515	-2.4339523	0.27959955	2.7632201	2.0565226	-2.8693621	42.886868	2.3644879	-158.46286	-980.27582	-43.108971	-9.1295004	9.1295004	-0.97128999	0.28701651	3822.2007	3.7330146	4.0710654	-142.46135	-959.18622	-56.129051	-9.0216398	9.0216398	-1.1471699	501.65372	332.76804	168.88568	385.59421	116.0595	651.55981	330.17151	163.88234	321.38828	0.66334212	0.33665791	0.76864618	0.23135382	1.2988238	0.65816623	287.39902	1.0693177	0.013009761	3.8984025	1.8255135	0.44465309	256.5
0	O=C(O)CC1CCC2C3CCCC3(C)CCC2C1(C)CC(=O)O	229.2	9	0.44444445	0.80000001	5	3.0072346	8.7937927	1054	42	0	53	67.662445	1.2766498	30	8	0.14545454	0	55	2	8	0.14545454	53	0	14.384286	12.673362	9.1971626	8.3417006	0	322.44501	23	0	19	0	0	0	0	4	0	0	25	16.828062	12.828063	10.760491	8.4510899	0	0.45137304	5.643856	128	1.8716927	1.8244231	-1.8244231	0.14258155	0.18156995	136.83344	0	0	0	20.648346	29.416998	0	52.207878	46.196667	0	0	0	27.133842	15.535081	0.71724963	0.43013844	0.13009919	0.28275034	0.56986159	0.15265116	235.23798	141.07347	42.668922	92.734268	186.89877	50.065342	1.829	-1.823	1.829	-1.823	0.14215419	0.18156885	0.71724963	0.43013844	0.13009919	0.28275034	0.56986159	0.15265116	235.23798	141.07347	42.668922	92.734268	186.89877	50.065342	0.14215419	0.18156885	17.811199	6.3786983	3.1327875	16.413286	5.8552427	2.8672495	4.1784248	56.651791	34.712212	8.8178253	4	0	0	4	17	0	0	0	0	209.92751	29.416998	54.267685	4.1847	0	15.490929	47.724434	50.770454	17.643185	0	0	0	169.81564	66.652031	8.6998596	47.724434	0	68.413635	0	0	169.81564	15.490929	66.652031	74.599998	0.70748192	327.97226	455.76428	4.0339999	4.8206725	-179.1243	-1478.4196	-230.98318	-10.6422	10.6422	0.92535001	82.247658	18.878269	-4.7997875	35.763039	0.024143793	-6.6799016	0.63449115	10.059577	1.1879864	16.88814	40.562828	4.7237759	-179.71722	-1449.0304	-168.49525	-11.26238	11.26238	0.81702	0.71826333	3761.1594	3.415333	4.6614423	-168.75369	-1457.7206	-224.10681	-10.91164	10.91164	0.86831999	518.44928	361.61771	156.8316	354.40515	164.04414	661.3988	285.90399	204.78612	375.49478	0.69749868	0.30250132	0.6835869	0.3164131	1.2757251	0.55145991	347.24979	0.99390644	0.2412473	2.6733654	1.8792483	1.3130751	324.42188
0	O=C1C(=C)C2CC(OC(=O)C)C3C1(C2OC(=O)C)C1OC(=O)C32C(OC(=O)C)CCC(C)(C)C2C1	229.5	10	0.5	1	5	3.0803862	10.058822	2810	81	0	67	95.687218	1.4281675	32	11	0.15492958	0	71	6	12	0.16901408	65	0	20.751221	17.076986	12.254342	9.4744158	1	488.53299	35	0	26	0	0	0	0	9	0	0	39	25.662407	17.833981	16.288343	10.135606	0	0.34185782	6.2854023	208	1.7620014	2.9649742	-2.9649742	0.091688782	0.10513466	167.14307	45.212032	0	8.458519	0	58.833996	0	37.013794	59.796623	0	0	0	67.834602	10.015024	0.69913864	0.38445324	0.17135882	0.30086136	0.61554676	0.12950253	317.62402	174.66005	77.849632	136.68362	279.64761	58.833996	2.9660001	-2.9649999	2.9660001	-2.9649999	0.091706	0.10522766	0.69913864	0.38445324	0.17135882	0.30086136	0.61554676	0.12950253	317.62402	174.66005	77.849632	136.68362	279.64761	58.833996	0.091706	0.10522766	26.60092	8.7635508	3.4816	22.715477	7.4471545	2.9482112	4.8333049	74.315376	47.436623	12.178504	5	0	0	0	21	67.834602	0	0	0	282.35291	77.307541	0	2.2946	0	36.669468	189.18523	0	13.232388	3.185575	0	0	75.473625	198.73087	11.8274	163.31064	0	13.232388	29.060171	0	75.473625	36.669468	198.73087	122.27	0.78515488	454.30765	622.21228	1.665	5.7043114	-288.27716	-2744.0413	-203.88243	-9.4747801	9.4747801	-0.51322001	564.513	282.87589	-9.7877474	122.48732	0.661313	-5.0794768	6.158236	135.05177	0.41223651	17.724449	132.18587	8.5052242	-289.1402	-2782.188	-86.34742	-6.9816198	6.9816198	-3.3285401	0.92522323	6683.1367	3.6986499	4.1105437	-269.5737	-2814.0371	-320.91708	-10.31405	10.31405	0.15316001	648.77991	462.30893	186.47095	479.65717	169.12271	1371.2084	552.88635	275.83801	818.32196	0.71258211	0.28741789	0.73932189	0.26067808	2.1135185	0.85219401	471.0181	1.0873278	0.27182904	2.9470966	2.2783749	1.5365344	449.29688
0	c1ccc2c3ccc(cc3)C=Cc3ccc(cc3)c2c1	229.5	8	0.25	0.33333334	6	2.7368286	8.4019661	698	35	18	34	33.232204	0.97741783	14	0	0	18	37	1	0	0	18	0	11.082904	11.082904	6.8807683	6.8807683	0	254.332	20	0	20	0	0	0	0	0	0	0	23	13.363597	13.363597	9.8989792	9.8989792	0	0.51481563	5.523562	110	1.5656542	0.87200141	-0.87200141	0.071536489	0.070124045	0	59.715405	0	0	0	0	0	13.251238	171.56865	0	0	0	0	0	1	0.75580049	0	0	0.24419953	0	244.53529	184.81989	0	0	59.715405	0	0.86799997	-0.86799997	0.86799997	-0.86799997	0.071428575	0.070276499	1	0.75580049	0	0	0.24419953	0	244.53529	184.81989	0	0	59.715405	0	0.071428575	0.070276499	13.648394	6.0117188	2.8450413	8.8466997	3.7982657	1.7640001	1.6801057	44.535103	15.304898	8.3130054	0	0	0	0	20	0	0	0	0	234.57016	0	0	5.5043998	0	0	0	0	6.37115	0	0	224.46051	35.286369	0	8.6241999	0	0	0	6.37115	12.7423	211.71822	35.286369	0	0	0.65570056	244.53529	387.87827	6.8017998	0.15880491	-119.2437	-875.28198	135.41092	-8.9334602	8.9334602	0.1781	127.31055	1.9021839	0.093173705	53.906467	3.3750541	0.44718319	-1.4129486	9.4568844	0.029302778	60.082905	53.813293	0.076341338	-119.2885	-866.87335	130.8226	-8.9222002	8.9222002	-0.045200001	0.014270046	2065.1848	2.8495677	0.21195519	-111.96014	-860.07874	129.00327	-9.0821505	9.0821505	0.057829998	455.21725	256.89459	198.32268	455.21725	0	222.9845	172.14409	58.571903	50.840412	0.56433403	0.43566599	1	0	0.48984191	0.37815809	261.19641	0.91899544	0.20782439	2.6338339	1.4813434	1.2007059	276.75
0	Clc1cc(Cl)cc(OC(=O)c2ccc(cc2)C(=O)Oc2cc(Cl)cc(Cl)c2)c1	229.5	15	0.46666667	0.875	8	3.7801678	9.2805538	2400	41	18	38	63.763401	1.6779842	10	6	0.15000001	18	40	2	6	0.15000001	20	0	16.94207	10.773502	9.2780008	5.7854691	0	456.108	28	0	20	4	0	0	0	4	0	0	30	20.258783	12.84457	13.295734	8.1986389	0	0.38983503	5.9068904	144	1.3983219	1.6917747	-1.6917747	0.17660134	0.16187643	22.496065	59.5709	0	0	0	29.416998	0	122.54904	118.32779	0	0	0	32.141354	0	0.83990115	0.7100563	0.083592132	0.16009885	0.28994367	0.076506719	322.94379	273.01819	32.141354	61.558353	111.48396	29.416998	1.696	-1.692	1.696	-1.692	0.17629717	0.16193853	0.83990115	0.7100563	0.083592132	0.16009885	0.28994367	0.076506719	322.94379	273.01819	32.141354	61.558353	111.48396	29.416998	0.17629717	0.16193853	22.68	10.346939	6.7600002	20.012012	9.0855007	5.9153771	6.4935412	53.795929	18.360069	11.029864	2	0	0	0	20	27.133842	0	0	0	298.90881	51.341549	0	6.8438001	21.999775	15.490929	0	0	54.095581	0	0	190.43427	0	167.08144	11.0643	47.724434	21.999775	0	16.858006	14.002426	176.43184	15.490929	156.59457	52.599998	0.92109495	384.50214	495.18021	7.6859999	1.7319009	-237.34172	-1464.6354	-83.285698	-9.8945599	9.8945599	-1.40254	85.279305	13.39611	-3.3274686	55.598911	0.058348227	-2.8611152	1.4022145	4.1289015	0.11301617	10.69482	58.926376	1.9806923	-234.30858	-1445.5157	-94.954933	-10.03028	10.03028	-1.49466	0.2557984	16929.061	6.0923185	2.0246918	-215.23924	-1433.6642	-90.091057	-9.57582	9.57582	-1.32171	689.40778	219.9314	469.47635	623.97003	65.437691	373.00363	794.354	249.54497	421.35034	0.31901497	0.68098503	0.90508127	0.094918706	0.54104936	1.1522267	401.3544	1.2571452	0.040408034	5.2077703	1.287424	1.0468529	362.8125
0	[Cl+3]([O-])([O-])([O-])O.[nH0]1c(ccc2ccccc12)C=Cc1ccc(N(C)C)cc1	229.5	13	0.92307693	12	1	3.4478223	8.4837837	1092	30	16	45	75.712143	1.6824921	19	6	0.13043478	17	46	1	7	0.15217391	28	0	15.128482	11.428204	8.9311552	5.4700847	0	374.82401	26	0	19	1	0	0	2	4	0	0	27	19.15649	13.372033	12.220346	7.9158163	0	0.40176207	5.7548876	128	0.0000000201	1.3927299	-1.3927299	0.095803007	0.20120856	34.500408	64.583733	25.064924	0	0	0	0	158.54218	85.784325	0	10.394532	5.6825762	0	0	0.98522288	0.67715979	0.014777107	0.014777107	0.32284021	0	378.87009	260.40363	5.6825762	5.6825762	124.14906	0	1.388	-1.395	1.388	-1.395	0.095821328	0.20071685	0.98522288	0.67715979	0.014777107	0.014777107	0.32284021	0	378.87009	260.40363	5.6825762	5.6825762	124.14906	0	0.095821328	0.20071685	22.29081	10.518627	8.7100592	17.586172	8.2146864	6.7529368	5.5563421	53.697067	28.624933	10.07887	5	0	1	1	17	54.264317	0	14.74075	0	276.65869	20.098654	16.193913	3.5578001	26.874277	16.78553	75.5457	0	5.9423227	65.794373	0	181.14894	35.286369	2.7567475	9.5718298	75.5457	40.535492	3.1243138	5.9423227	7.4738488	176.43184	35.286369	65.794373	87.57	0.7818653	384.55267	479.39713	5.6430001	3.0478237	-205.73448	-1393.2007	327.35336	-8.0380001	8.0380001	-4.11658	75.016693	12.197666	-0.99760389	50.854565	0.035067059	-1.584748	1.2572964	4.8437767	1.042255	5.8283234	51.852169	2.1960666	-205.30083	-1361.3456	373.72791	-8.2029305	8.2029305	-2.64837	0.29749429	8483.2598	4.7573781	6.527009	-188.72015	-1386.9624	61.44154	-8.02952	8.02952	-5.80864	636.43073	336.65848	297.15445	629.43127	6.9994655	467.28198	414.53043	39.504051	52.751541	0.528979	0.46690774	0.98900199	0.010998	0.73422283	0.65133625	400.06555	1.0928311	0.08888711	4.8611059	1.5136248	1.4492873	342.98438
0	BrC1C(=O)C2C3CCC(C(C)CCC(=O)O)C3(C)C(CC2C2(C)CCC(CC12)C(=O)O)C(=O)O	229.5	15	0.46666667	0.875	8	3.5160639	9.9091892	3064	72	0	71	102.01936	1.4368923	37	12	0.16216215	0	74	4	12	0.16216215	70	0	21.791601	16.853006	13.603064	10.981853	1	541.479	34	1	26	0	0	0	0	7	0	0	37	25.162407	17.162407	15.833982	11.21518	0	0.34317648	6.2094536	192	1.6842462	2.8176577	-2.8176577	0.093429804	0.11756834	153.72444	0	0	8.458519	30.972517	44.125496	0	60.909191	99.867882	0	0	0	54.267685	23.30262	0.6790176	0.50112104	0.16309015	0.32098237	0.49887896	0.15789221	322.96002	238.34738	77.570305	152.66832	237.28098	75.098015	2.8210001	-2.8169999	2.8210001	-2.8169999	0.093229353	0.11750089	0.6790176	0.50112104	0.16309015	0.32098237	0.49887896	0.15789221	322.96002	238.34738	77.570305	152.66832	237.28098	75.098015	0.093229353	0.11750089	27.046019	9.7075558	4.2920499	26.034912	9.333559	4.1232562	7.1470118	79.095345	45.57066	12.917214	7	0	0	6	23	13.566921	0	0	0	278.23868	52.584019	81.401527	4.7101002	0	28.924004	99.729187	76.155678	35.286369	0	0	0	150.94725	145.93214	12.73734	95.448868	0	111.44205	4.2803254	0	150.94725	28.924004	145.93214	128.97	0.82954794	475.62836	652.73987	4.1700001	5.4714203	-279.18845	-2583.2764	-342.73065	-10.8589	10.8589	-0.24764	117.7282	27.490009	-2.1691787	59.923679	0.02980637	-15.583165	1.110092	14.410511	0.18787956	14.764096	62.092857	4.6155992	-279.78284	-2533.4419	-257.12112	-11.18842	11.18842	-0.42559001	0.97211498	13169.671	4.9317002	5.0474758	-262.95578	-2550.6462	-341.07788	-11.08649	11.08649	-0.88472003	704.16968	394.00983	310.15985	432.35602	271.81366	1111.5017	873.72028	83.849991	237.78146	0.55953819	0.44046181	0.61399406	0.38600591	1.5784572	1.2407809	487.1795	1.1563115	0.097099401	4.2221794	1.5544057	1.3156639	468.28125
0	O=C(NC(=Cc1ccccc1)C(=O)O)c1ccc(C)cc1	229.5	12	0.5	1	6	3.3080449	8.4854078	1004	28	12	36	53.272186	1.4797829	15	7	0.1891892	12	37	3	8	0.21621622	22	0	11.537213	9.7735023	6.441256	5.309401	0	281.311	21	0	17	0	0	0	1	3	0	0	22	15.242276	11.53517	10.058551	7.5100031	0	0.46827638	5.4594316	102	1.8115642	1.8148478	-1.8148478	0.16955882	0.17984743	15.004698	42.653858	6.6995511	8.6190128	10.324173	12.949531	14.708499	57.720928	87.992867	0	0	0	27.133842	7.9044313	0.74968249	0.61962634	0.1201128	0.25031754	0.38037363	0.13020472	218.69092	180.75208	35.038273	73.020477	110.95933	37.982204	1.817	-1.814	1.817	-1.814	0.16951019	0.17971334	0.74968249	0.61962634	0.1201128	0.25031754	0.38037363	0.13020472	218.69092	180.75208	35.038273	73.020477	110.95933	37.982204	0.16951019	0.17971334	17.355371	8.5850182	5.6055365	11.86419	5.7463479	3.6914411	3.246465	43.427895	18.974106	8.1724491	3	0	0	3	14	13.566921	0	0	5.6825762	194.11902	34.357582	27.133842	2.8505199	18.01075	13.004248	23.862217	25.385227	33.418941	2.7567475	0	158.78867	17.643185	33.326015	8.0699997	47.724434	0	43.395977	12.313473	0	158.78867	30.647432	33.326015	66.400002	0.72642314	291.7114	387.25497	3.5569999	8.216568	-153.96083	-995.26221	-55.207802	-9.5353203	9.5353203	-0.66341001	78.408829	11.690454	-6.3566747	51.402496	0.029982099	-4.0882597	1.7700088	3.8738959	11.366363	9.6419897	57.759171	7.6011095	-154.30338	-984.15643	-57.55706	-9.6452703	9.6452703	-0.59527999	1.0504045	3635.0178	3.5946774	8.1859035	-142.57999	-977.94763	-64.877907	-9.4900503	9.4900503	-0.79611999	525.86218	285.82043	240.04173	416.64249	109.21968	519.33575	435.4357	45.778713	83.900047	0.54352731	0.45647269	0.79230362	0.20769639	0.98758906	0.82804149	304.01456	1.0103201	0.090247177	3.1532321	2.1787355	0.94726771	278.4375
0	Brc1ccc(cc1)C(=O)C1NC=2OC=3c4ccccc4OC(=O)C=3C(C=2C1=O)c1ccc(Br)cc1	230	14	0.42857143	0.75	8	3.5259399	10.005251	3370	67	18	50	81.597847	1.6319569	15	3	0.054545455	18	55	5	3	0.054545455	32	0	21.052067	14.582904	12.344966	8.4134607	0	593.22699	35	2	27	0	0	0	1	5	0	0	40	24.266855	17.145535	16.918724	11.582483	0	0.34815767	6.321928	200	1.2874368	2.3983135	-2.3983135	0.12434204	0.12348146	13.186881	68.325615	33.173023	16.917038	0	14.708499	0	75.737961	160.77913	0	0	0	45.845165	0	0.8587417	0.65868866	0.10694663	0.1412583	0.34131134	0.034311675	368.11966	282.36224	45.845165	60.553665	146.31107	14.708499	2.3989999	-2.3959999	2.3989999	-2.3959999	0.12421843	0.12353923	0.8587417	0.65868866	0.10694663	0.1412583	0.34131134	0.034311675	368.11966	282.36224	45.845165	60.553665	146.31107	14.708499	0.12421843	0.12353923	25.2875	10.285	4.5998149	20.400814	8.2421627	3.6683719	4.8041949	68.731895	26.344105	13.568412	3	0	0	1	23	40.700764	0	0	5.6825762	301.40683	66.499619	0	5.4376998	29.010639	19.120686	62.706287	0	33.418941	11.185751	4.4107962	223.07185	0	97.151619	13.58422	82.58654	10.999887	18.01075	34.37867	11.353637	211.71822	19.120686	91.908188	81.699997	0.950212	428.67331	624.31012	5.9910002	8.2969666	-267.76913	-2135.0144	-7.1266499	-9.3205099	9.3205099	-1.3297499	104.68498	31.763956	-2.1176977	66.433174	0.073206224	-7.8564439	0.51203281	7.208725	0.5359512	-1.3061101	68.550873	7.7860694	-267.70844	-2119.4988	-46.899212	-9.3453398	9.3453398	-1.38833	1.1313428	18101.947	5.5239816	7.8780761	-249.97005	-2104.981	-37.950409	-9.46101	9.46101	-1.32046	758.91022	324.49326	434.41693	657.86591	101.0443	778.45929	1040.863	109.9237	262.40369	0.42757791	0.57242209	0.86685604	0.13314396	1.0257595	1.3715233	478.66391	1.3166364	0.094338104	3.9289207	2.6803436	1.2067487	450.5625
0	Brc1ccc(cc1)C(=O)C=1NC=2OC=3c4ccccc4OC(=O)C=3C(C=2C=1O)c1ccc(Br)cc1	230	14	0.42857143	0.75	8	3.5259399	10.005251	3370	67	18	49	79.82621	1.6291063	14	4	0.074074075	18	54	5	4	0.074074075	31	0	20.960896	14.505553	12.195637	8.3361101	0	592.21899	35	2	27	0	0	0	1	5	0	0	40	24.266855	17.145535	16.918724	11.582483	0	0.34815767	6.321928	200	1.2875153	2.5571315	-2.5571315	0.11661939	0.14107402	15.395421	70.310211	8.458519	36.726616	10.324173	14.708499	0	75.737961	160.77913	0	0	0	32.141354	7.9044313	0.8495248	0.63947195	0.09259434	0.15047519	0.36052802	0.057880841	367.40784	276.56287	40.045784	65.078461	155.92343	25.032671	2.4430001	-2.4419999	2.4430001	-2.4419999	0.12198117	0.14660114	0.8299669	0.63947195	0.09259434	0.17003307	0.36052802	0.077438734	358.94934	276.56287	40.045784	73.53698	155.92343	33.491192	0.12198117	0.14660114	25.2875	10.285	4.5998149	20.152843	8.1387558	3.6213059	4.6862593	68.065102	24.952898	13.514194	4	0	0	1	23	32.816418	0	0	0	301.40683	66.499619	13.566921	6.44139	10.999887	18.247675	34.862103	29.367195	33.418941	28.400108	4.4107962	223.07185	0	97.151619	13.72183	58.724319	27.785418	29.367195	30.825527	11.353637	211.71822	18.247675	91.908188	72.830002	0.94802278	432.4863	625.75183	6.836	6.7933202	-267.77133	-2138.4692	10.89151	-9.0658503	9.0658503	-1.32096	136.50545	57.296249	-0.084842548	68.434158	0.065470785	-6.757349	0.096247427	6.6110353	0.60857069	4.0022831	68.519005	6.4195271	-267.72742	-2118.4443	-56.99078	-8.9865799	8.9865799	-1.3505501	0.80171907	17276.68	5.3965931	6.5701652	-249.97758	-2107.1558	-41.954189	-9.1319599	9.1319599	-1.29023	759.58899	323.45938	436.12958	643.63464	115.95435	790.2113	1065.0284	112.6702	274.81717	0.42583475	0.57416523	0.84734595	0.15265407	1.0403143	1.4021115	478.13608	1.3141754	0.12073214	3.7867415	2.6995058	1.3157612	451.40625
0	O=C1C(=C)C2CC(OC(=O)C)C3C1(C2OC(=O)C)C1OC(OC(=O)C)C32C(OC(=O)C)CCC(C)(C)C2C1	230	10	0.5	1	5	3.1220443	10.303976	3490	85	0	74	105.55703	1.4264463	36	14	0.17948718	0	78	6	15	0.1923077	72	0	22.736818	18.654337	13.264422	10.013091	1	532.586	38	0	28	0	0	0	0	10	0	0	42	27.946865	19.411331	17.68219	10.712955	0	0.32014427	6.3923173	222	1.7908105	3.2921598	-3.2921598	0.07936807	0.10504443	198.6869	49.477417	0	19.613428	0	58.833996	0	37.013794	59.796623	0	0	0	70.338364	10.015024	0.72371149	0.35167208	0.15950236	0.27628848	0.64832789	0.11678613	364.58817	177.1638	80.353386	139.18738	326.61176	58.833996	3.2909999	-3.2909999	3.2909999	-3.2909999	0.079307199	0.10513522	0.72371149	0.35167208	0.15950236	0.27628848	0.64832789	0.11678613	364.58817	177.1638	80.353386	139.18738	326.61176	58.833996	0.079307199	0.10513522	29.490931	10.071834	4.1937871	25.512993	8.6777115	3.6029799	5.8261685	81.30455	53.725452	13.262796	6	0	0	0	23	70.338364	0	0	0	326.46985	77.307541	0	2.6572001	0	36.669468	208.71162	0	13.232388	3.185575	0	0	75.473625	232.05688	12.8821	174.31052	0	13.232388	37.586674	0	75.473625	36.669468	232.05688	131.5	0.78122485	503.77554	681.73199	2.2920001	11.557014	-315.40796	-3350.8982	-109.22826	-8.3025904	8.3025904	-1.24244	423.64117	225.14236	-5.0236731	102.00031	0.10244633	-8.7849693	-2.6483068	68.295784	0.33827206	30.857393	107.00223	11.169714	-316.43784	-3269.9114	-0.23499	-9.8009901	9.8009901	-0.47334	2.3625326	7441.0522	3.7378538	11.525585	-294.85071	-3293.2007	-144.90237	-9.0387096	9.0387096	-0.61984998	684.99689	474.7692	210.22769	531.10541	153.89146	1562.4655	691.85931	264.5415	870.60614	0.69309688	0.30690312	0.7753399	0.2246601	2.2809818	1.0100182	517.5423	1.0949055	0.40413934	2.9383683	2.2275667	1.8679782	486.42188
0	O=C(NN=Cc1ccc(O)c(OC)c1)CC[nH0]1c2ccccc2[nH0]c1C	230	15	0.46666667	0.875	8	3.7354169	9.0611115	2018	38	15	46	74.179779	1.6126039	20	10	0.20833333	16	48	2	11	0.22916667	30	0	14.638367	11.533015	8.190177	5.2076125	0	352.39398	26	0	19	0	0	0	4	3	0	0	28	18.518297	13.112519	12.579719	7.0100031	0	0.41210872	5.8073549	132	1.3267747	2.2578869	-2.2578869	0.10736634	0.15823136	76.749001	77.064262	28.107601	8.6190128	23.273705	0	0	69.97583	36.764713	0	9.4210396	9.5579309	13.566921	10.271297	0.84404421	0.41158375	0.091906399	0.15595576	0.58841622	0.064049371	306.70145	149.55774	33.396149	56.669853	213.81358	23.273705	2.2579999	-2.2579999	2.2579999	-2.2579999	0.10717449	0.15810452	0.84404421	0.41158375	0.091906399	0.15595576	0.58841622	0.064049371	306.70145	149.55774	33.396149	56.669853	213.81358	23.273705	0.10717449	0.15810452	20.727041	9.9722996	5.5177011	14.916764	7.074697	3.8744309	4.058907	53.58186	28.698139	9.9245672	4	0	0	2	13	28.670536	0	0	9.4210396	234.34239	56.959991	13.566921	2.86572	54.273342	23.943405	41.076572	0	5.513495	52.046875	0	127.79057	18.868406	62.252449	9.96875	23.862217	71.732742	17.888229	16.000351	4.2882738	160.81027	5.2587838	85.92424	88.739998	0.74408114	363.37131	473.59619	3.3959999	6.1337166	-194.88089	-1391.0503	14.28284	-8.7107801	8.7107801	-0.31457999	75.236206	19.407522	0.26380944	45.504765	0.10383932	-7.4778442	0.8791436	3.7716229	3.0253994	5.5693111	45.240955	5.4549656	-195.38142	-1381.235	-17.681629	-8.7000799	8.7000799	-0.42588001	0.61228591	7772.2261	4.6963286	6.141458	-177.23518	-1360.7144	-11.54424	-8.67239	8.67239	-0.4544	637.81268	436.87006	200.94263	548.50885	89.303864	986.45258	453.72845	235.92743	532.72412	0.68495041	0.31504959	0.85998416	0.14001581	1.546618	0.71138197	384.04245	1.0428268	0.086823761	4.4831619	1.7484353	1.3210028	337.92188
0	O=C1C=C(NC)C(=O)c2ccccc12	230	7	0.42857143	0.75	4	2.4647532	7.3431616	273	23	6	23	35.458851	1.5416893	9	2	0.083333336	6	24	3	2	0.083333336	15	0	7.703248	6.3867512	4.3129487	3.1547005	1	187.198	14	0	11	0	0	0	1	2	0	0	15	10.129392	7.4222851	6.736382	4.4663267	0	0.61744827	4.9068904	72	2.1154437	1.0942469	-1.0942469	0.18686315	0.2631723	29.468142	28.026482	8.6190128	8.458519	8.458519	0	0	23.238689	49.019615	0	0	0	27.270733	0	0.80428731	0.54518622	0.14937979	0.19571269	0.45481378	0.046332892	146.83046	99.529037	27.270733	35.729252	83.030678	8.458519	1.092	-1.094	1.092	-1.094	0.18681319	0.26325411	0.80428731	0.54518622	0.14937979	0.19571269	0.45481378	0.046332892	146.83046	99.529037	27.270733	35.729252	83.030678	8.458519	0.18681319	0.26325411	10.515555	4.2448978	1.8834721	7.0891247	2.7647715	1.1945363	1.3999865	28.065138	12.414863	5.3257775	2	0	0	1	8	27.133842	0	0	5.6825762	117.35902	23.61659	0	1.1689	18.01075	11.375222	0	0	54.095581	35.653934	0	88.215919	0	0	5.2245698	47.724434	0	18.01075	9.1278973	0	88.215919	11.375222	32.897186	46.169998	0.74920309	182.55971	249.86282	1.376	2.0499535	-103.15485	-543.82922	-17.327311	-8.99932	8.99932	-1.29576	39.935417	8.4403734	1.0762268	29.493244	0.00037388	-2.3412223	0.71398473	1.4373649	0.17022349	-0.1499213	28.417017	1.5836673	-103.36686	-540.22717	-18.965549	-9.3020496	9.3020496	-1.22698	0.032083057	1319.9849	2.6554239	1.2178313	-94.990646	-529.9541	-26.31617	-9.1384802	9.1384802	-1.3765399	376.89798	223.01257	153.88541	306.87216	70.025803	243.52972	168.35063	69.127167	75.179092	0.59170538	0.40829459	0.81420487	0.18579511	0.6461423	0.44667429	205.18063	1.0247773	0.008558989	2.8476028	1.4636377	0.26344541	182.67188
0	Clc1ccc(cc1)CNC1=CC(=O)c2ccccc2C1=O	230	12	0.5	1	6	3.3023396	8.4655313	980	33	12	33	51.958588	1.5745027	12	3	0.085714288	12	35	3	3	0.085714288	20	0	11.853649	9.4032593	6.9083695	5.3296213	1	297.741	21	0	17	1	0	0	1	2	0	0	23	14.819627	11.112519	10.147867	7.5075679	0	0.48250595	5.523562	110	1.5140235	1.3907174	-1.3907174	0.14704068	0.20651573	42.914825	45.088024	8.6190128	8.458519	8.458519	0	0	26.718348	103.11137	0	0	0	27.270733	0	0.86798203	0.58047897	0.1007641	0.13201796	0.41952103	0.031253841	234.9101	157.10045	27.270733	35.729252	113.5389	8.458519	1.3890001	-1.391	1.3890001	-1.391	0.14686824	0.20632638	0.86798203	0.58047897	0.1007641	0.13201796	0.41952103	0.031253841	234.9101	157.10045	27.270733	35.729252	113.5389	8.458519	0.14686824	0.20632638	15.879017	7.0507812	3.6734693	11.705558	5.1117158	2.6292055	2.849309	42.805515	16.114485	8.3185301	2	0	0	1	15	27.133842	0	0	5.6825762	203.30327	23.61659	0	3.6854	18.01075	11.375222	0	0	57.281158	2.7567475	0	162.28926	0	57.588223	8.2022696	47.724434	0	18.01075	12.313473	3.5006065	177.22824	11.375222	39.148643	46.169998	0.78189802	270.63934	380.79263	3.756	1.5935966	-154.44722	-940.97052	4.5025201	-9.0055199	9.0055199	-1.3201801	57.477783	8.732749	0.68480587	44.283218	0.005997166	-3.4083645	0.8381986	3.0154352	0.21912678	0.60218245	43.598412	1.3175257	-153.81732	-934.30035	2.2321501	-9.3249502	9.3249502	-1.25397	0.28327823	5746.5254	4.3932242	1.122679	-141.53397	-920.69519	-3.8428099	-9.0550098	9.0550098	-1.37656	521.08099	262.54245	258.53857	453.13013	67.950867	364.67145	359.62714	4.0038686	5.0442963	0.50384188	0.49615812	0.86959636	0.13040365	0.69983637	0.69015592	298.46054	1.0709506	0.050059423	3.971427	1.4078492	0.8885656	278.01562
0	Clc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C	230	16	0.5	1	8	3.6787226	10.476874	5262	73	28	65	113.94343	1.7529758	24	12	0.17391305	28	69	2	12	0.17391305	39	0	23.862429	17.71266	14.434389	9.2605247	0	590.05597	41	0	30	1	0	0	3	6	0	1	45	29.310825	20.405048	19.628265	12.610957	0	0.30124658	6.4918532	222	1.42586	3.4303048	-3.4303048	0.098312996	0.13591141	69.626572	94.539726	0	6.6995511	8.458519	19.342672	18.893101	129.77246	110.46307	0	9.4210396	0	27.133842	40.422638	0.78635657	0.59317309	0.12632735	0.21364342	0.40682694	0.087316066	420.5224	317.21304	67.55648	114.25077	217.56013	46.69429	3.4300001	-3.431	3.4300001	-3.431	0.098250732	0.13582046	0.78635657	0.59317309	0.12632735	0.21364342	0.40682694	0.087316066	420.5224	317.21304	67.55648	114.25077	217.56013	46.69429	0.098250732	0.13582046	32.395061	13.966942	6.8241968	24.783777	10.609437	5.1573381	6.4132171	81.995033	40.86097	15.783141	6	0	0	0	24	79.456665	0	0	0	364.89078	73.342659	0	6.0643401	0	99.640938	17.879154	20.926258	62.365826	12.835588	0	244.25314	0	139.12669	15.16098	116.63013	38.036175	3.1014678	14.641393	14.89175	229.36139	34.359333	146.00595	121.36	0.81279016	534.77319	725.9635	5.4169998	7.3166003	-315.49271	-2908.5249	26.63014	-9.3680696	9.3680696	-1.16022	87.954933	14.441126	-7.0053515	56.74321	0.17871639	-10.956373	-0.28650981	6.8011451	1.6313299	10.077243	63.748562	0							1.828195	14946.666	5.0329843	7.434557	-289.22461	-2847.8772	-14.44022	-9.4163198	9.4163198	-1.16792	843.34253	452.20007	391.14246	743.10028	100.24225	1551.0463	1342.0098	61.057602	209.03642	0.53619975	0.46380022	0.88113695	0.11886303	1.8391652	1.5912986	568.55988	1.1361911	0.2590546	4.1791172	2.5922666	2.1270623	519.32812
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=NNc1c[nH0]ccc1	230	13	0.46153846	0.85714287	7	3.4083242	9.2298851	1793	47	12	41	71.033348	1.7325207	14	5	0.11363637	12	44	5	6	0.13636364	27	0	14.171367	10.118802	8.0084743	4.5713673	0	362.349	27	0	18	0	0	0	6	3	0	0	30	18.965891	11.853006	13.075387	6.4663267	0	0.41024774	5.9068904	146	1.459991	2.5281203	-2.5281203	0.11612482	0.14174296	71.735214	58.189251	6.6995511	23.937576	10.324173	25.899061	0	36.764713	36.764713	0	22.717434	3.8753545	32.816418	7.7675405	0.76093423	0.41691828	0.1317348	0.23906578	0.58308172	0.10733096	256.80844	140.70618	44.459312	80.682549	196.78484	36.223236	2.529	-2.527	2.529	-2.527	0.11625148	0.14166996	0.76093423	0.41691828	0.1317348	0.23906578	0.58308172	0.10733096	256.80844	140.70618	44.459312	80.682549	196.78484	36.223236	0.11625148	0.14166996	20.280001	8.7885342	4.0247245	13.693445	5.8363724	2.6398325	2.9600017	50.021103	21.840899	9.5804358	6	0	0	3	11	51.658497	0	0	18.842079	173.76653	61.155785	13.566921	1.281	21.012543	50.704819	47.724434	25.385227	3.185575	69.408775	0	145.53125	0	5.513495	10.02732	47.724434	50.111546	46.39777	6.37115	28.645151	140.28783	16.031063	32.897186	119.28	0.80394202	337.491	450.71533	1.179	7.2678561	-203.62347	-1476.6626	79.902344	-8.6593599	8.6593599	-1.04207	104.0415	29.073599	2.3916574	55.620171	0.056358483	-8.736227	0.97236246	4.4810967	0.95704669	13.837921	53.228512	7.0860415	-204.03874	-1468.2194	37.144539	-8.8788996	8.8788996	-1.08488	0.98428071	5612.8823	3.9357674	7.0650039	-182.0957	-1436.9314	41.609089	-8.7025204	8.7025204	-1.1527801	585.86847	375.9024	209.96603	455.00772	130.86073	950.65723	530.58417	165.93637	420.07303	0.64161575	0.35838428	0.77663803	0.22336197	1.6226462	0.90563703	354.96198	1.1361128	0.13093856	3.493222	2.2304833	1.2640375	318.9375
0	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[N+](C)(C)(C)C1CC=CCC([N+](C)(C)C)CC=CC1	230	9	0.55555558	1.25	4	2.8098655	9.4268522	1435	76	12	86	154.63257	1.798053	36	14	0.1627907	12	86	8	14	0.1627907	66	0	27.895115	18.601931	14.382513	7.242054	0	708.638	50	0	28	0	0	0	8	14	0	0	50	38.722885	20.258783	22.892567	9.2323132	0	0.2422922	6.643856	244	0.0000000175	5.7268791	-5.7268791	0.049585778	0.14312822	85.845383	338.34268	0	0	0	40.197308	0	0	49.019615	0	0	0	203.58629	27.133842	0.63592488	0.37593105	0.31005555	0.36407512	0.62406892	0.054019555	473.20767	279.73975	230.72012	270.91745	464.38538	40.197308	5.7280002	-5.7220001	5.7280002	-5.7220001	0.049581006	0.14330654	0.63592488	0.37593105	0.31005555	0.36407512	0.62406892	0.054019555	473.20767	279.73975	230.72012	270.91745	464.38538	40.197308	0.049581006	0.14330654	48.02	21.777779	16.1047	36.964863	16.669443	12.278924	12.323673	93.312546	54.087452	16.74523	0	2	2	0	26	27.133842	27.133842	0	0	430.66602	260.70062	0	5.9324002	0	42.513699	93.330627	305.61005	0	197.38312	0	141.14548	75.473625	16.540485	17.34642	127.88039	0	305.61005	7.9639373	16.540485	216.61909	0	197.38312	321.04001	0.84838277	744.12512	835.28094	4.244	160.57951	-442.03775	-3772.0613	191.30434	-5.78862	5.78862	-4.4153199	226.5961	34.02055	38.228352	143.20515	1.3162067	-224.27997	3.106005	21.467152	26.011875	23.481037	104.9768	159.65126	-443.35568	-3750.7612	310.54108	-5.7727098	5.7727098	-4.5975199	36.553211	58845.652	9.1126556	159.98114	-401.44781	-3705.3569	103.80905	-5.9706502	5.9706502	-4.7779598	1147.2789	615.32257	531.9563	630.11011	517.16876	3524.5679	3043.854	83.366295	480.71387	0.53633219	0.46366781	0.5492214	0.4507786	3.0721107	2.6531072	711.36377	1.1762847	0.019154474	9.0040426	1.6876881	1.2461567	602.4375
0	O=C(O)C(O)(c1ccccc1)c1ccccc1	230	8	0.5	1	4	2.6970255	7.9155951	474	28	12	29	39.804043	1.3725532	12	5	0.16666667	12	30	1	5	0.16666667	17	0	9.0761786	7.7735028	5.2227049	4.5713673	0	228.24699	17	0	14	0	0	0	0	3	0	0	18	12.303119	9.3031187	8.1537189	6.4990187	0	0.54234898	5.1699252	86	2.1275253	1.5532676	-1.5532676	0.19368948	0.23858711	0	42.653858	0	0	20.648346	0	14.708499	4.4170794	122.54904	0	0	0	13.566921	15.535081	0.72462761	0.66673321	0.12432565	0.27537239	0.33326682	0.15104674	169.61998	156.06812	29.102001	64.458847	78.010704	35.356846	1.554	-1.553	1.554	-1.553	0.1936937	0.23889247	0.72462761	0.66673321	0.12432565	0.27537239	0.33326682	0.15104674	169.61998	156.06812	29.102001	64.458847	78.010704	35.356846	0.1936937	0.23889247	13.432098	5.7600002	2.7128029	9.3428564	3.9062507	1.8027228	2.1467965	35.047516	14.076484	6.5311017	3	0	0	3	13	0	0	0	0	162.50203	14.708499	40.700764	2.3185999	25.385227	7.7454643	23.862217	25.385227	6.37115	0	0	176.43184	0	0	6.3635602	23.862217	25.385227	25.385227	6.37115	0	176.43184	7.7454643	0	57.529999	0.7340892	234.07883	310.92545	2.8640001	3.989748	-126.5501	-765.86481	-74.716347	-9.8974304	9.8974304	-0.1217	52.73534	2.9084151	3.411958	42.2542	0.055047471	-3.5542643	0.81049383	5.8851256	1.1197002	0.82205838	38.842239	3.9829109	-126.83279	-758.26947	-63.33572	-9.6726503	9.6726503	-0.27594	0.5990355	1838.584	2.8381753	3.7168653	-118.12334	-751.16614	-75.289368	-10.00018	10.00018	-0.23496	426.84131	220.34624	206.49507	328.90973	97.93158	342.41803	320.68686	13.851157	21.731194	0.51622516	0.48377481	0.77056676	0.22943322	0.80221391	0.7513023	244.16803	1.0444593	0.21123827	2.5699625	1.5120246	1.1811718	218.53125
0	S1c2ccccc2N=C(C)C2=C1c1ccccc1N(c1ccccc1)C2=O	230.5	11	0.45454547	0.83333331	6	3.145992	9.2645111	1583	54	18	43	63.28746	1.4718014	16	2	0.04255319	18	47	3	2	0.04255319	26	0	15.532974	13.005553	9.6122875	7.0653839	0	368.45999	27	0	23	0	0	0	2	1	0	1	31	18.380104	15.38854	13.237184	10.02684	0	0.41972107	5.9541965	152	1.4679466	1.5684426	-1.5684426	0.16970883	0.17618361	23.373899	84.456764	0	0	0	12.949531	0	80.022194	117.79985	0	0	0	19.249496	0	0.9046948	0.64250535	0.056976166	0.095305204	0.35749465	0.038329035	305.65271	217.07155	19.249496	32.199028	120.7802	12.949531	1.568	-1.572	1.568	-1.572	0.16964285	0.17557251	0.9046948	0.64250535	0.056976166	0.095305204	0.35749465	0.038329035	305.65271	217.07155	19.249496	32.199028	120.7802	12.949531	0.16964285	0.17557251	18.992716	8.0246916	3.4380164	13.433377	5.5938835	2.3707554	2.7831388	57.05069	24.029312	10.96946	2	0	0	0	19	19.249496	0	0	0	267.46579	39.747734	0	5.7463002	3.1243138	8.0155315	23.862217	0	3.185575	21.521839	0	230.91212	0	73.815796	11.2019	23.862217	16.78553	4.6750479	6.37115	9.8209763	229.36139	8.0155315	65.545555	32.669998	0.73960292	337.85175	498.18625	5.1079998	3.9944997	-177.39159	-1407.8553	111.74889	-8.6256504	8.6256504	-1.1365	124.93414	10.622436	-0.93695891	74.002357	0.1624025	-1.650311	2.2139359	7.269999	0.18663971	30.663017	74.939316	4.0587177	-179.05937	-1397.2878	84.406532	-8.8566399	8.8566399	-1.18568	0.61079001	4963.3579	3.6702247	4.0639086	-163.62552	-1375.6855	92.966011	-8.8345098	8.8345098	-1.30791	600.25928	323.64859	276.61069	569.17133	31.08791	507.48099	434.83197	47.037914	72.64901	0.53918135	0.46081868	0.94820923	0.051790804	0.84543633	0.72440696	362.52487	1.0651057	0.22254528	3.2523026	2.1671636	1.5342642	345.9375
0	ClC1=C(Cl)C(=O)C(NCc2ccccc2)=C(Cl)C1=O	230.5	10	0.5	1	5	3.0800962	8.1948414	718	31	6	27	49.521358	1.8341244	8	3	0.10714286	6	28	4	3	0.10714286	18	0	11.812035	7.0938582	6.4768786	3.7642369	0	316.57098	19	0	13	3	0	0	1	2	0	0	20	13.991199	8.2840929	9.0197449	5.2247448	0	0.5023343	5.321928	96	1.9078233	1.4147613	-1.4147613	0.15444039	0.20123142	21.723097	28.026482	22.178253	0	16.917038	0	0	2.2085397	150.02036	0	0	0	27.270733	0	0.83533192	0.66891491	0.10162583	0.16466807	0.33108512	0.063042238	224.15672	179.49963	27.270733	44.187771	88.844872	16.917038	1.416	-1.414	1.416	-1.414	0.1539548	0.20155586	0.83533192	0.66891491	0.10162583	0.16466807	0.33108512	0.063042238	224.15672	179.49963	27.270733	44.187771	88.844872	16.917038	0.1539548	0.20155586	15.39	6.6352043	3.3659606	14.087061	6.0420103	3.0526671	4.4796929	37.458344	12.581656	7.6341572	2	0	0	1	13	27.133842	0	0	5.6825762	203.85561	23.61659	0	3.3340001	18.01075	11.375222	47.724434	0	3.185575	13.258567	0	88.215919	0	135.88551	7.5111699	47.724434	0	18.01075	16.444141	0	106.6555	11.375222	117.44593	46.169998	0.92921287	268.34451	340.68729	3.8629999	4.3805757	-162.24741	-887.58582	-6.4794898	-9.0773401	9.0773401	-1.92255	51.744789	10.76957	2.1830587	37.17902	0.006841453	-1.8759626	0.68292952	2.506964	0.17658843	0.59946424	34.995964	4.7906394	-159.92656	-877.39703	-6.9270601	-9.4963598	9.4963598	-1.97918	0.25134158	4495.811	3.7684996	2.863389	-145.77083	-867.62164	-15.39255	-8.8902502	8.8902502	-1.8786	492.2666	180.88251	311.38409	417.20386	75.062737	256.12961	440.29712	130.5016	184.1675	0.36744824	0.63255173	0.84751606	0.15248391	0.52030671	0.89442819	282.52573	1.224128	0.084173128	3.3775749	1.2730484	0.97992253	258.60938
0	[Cl+3]([O-])([O-])([O-])[O-].[P+]([O-])(c1[o+]c(cc(c1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	230.5	11	0.90909094	10	1	3.2948742	9.792078	2636	55	30	59	92.577217	1.5691054	22	5	0.080645159	30	62	0	5	0.080645159	32	0	21.12673	16.201706	14.117507	9.2974348	0	532.91602	37	0	29	1	0	0	0	6	1	0	40	26.304909	19.597801	17.748169	13.565646	0	0.32120815	6.321928	192	0.0000000273	2.8133459	-2.8133459	0.16562375	0.24089375	2.2085397	115.76004	12.254904	3.574858	0	0	18.437551	75.737961	171.56865	14.74075	2.503756	64.77565	0	15.729136	0.80103767	0.69387007	0.16188642	0.19896233	0.3061299	0.037075922	398.34946	345.05591	80.504791	98.942337	152.2359	18.437551	2.8139999	-2.813	2.8139999	-2.813	0.16560057	0.24102382	0.80103767	0.69387007	0.16188642	0.19896233	0.3061299	0.037075922	398.34946	345.05591	80.504791	98.942337	152.2359	18.437551	0.16560057	0.24102382	29.969999	14.0625	8.4930611	23.266462	10.835622	6.5089312	6.8136916	76.331444	39.916553	14.703332	5	0	2	0	28	80.504791	0	17.244507	0	376.61136	22.012409	0	4.9886999	25.766241	0	100.00406	0	0	9.5073462	0	403.15561	0	11.008733	13.5439	131.94518	0	0	0	18.338022	388.15005	0	11.008733	98.489998	0.79120708	497.29181	673.5481	8.9090004	18.51371	-278.37225	-2420.1826	295.5347	-9.9088001	9.9088001	-3.07932	91.725075	2.9606068	3.1011975	74.398987	0.008147747	-94.59726	-1.2541063	9.8129072	22.698669	5.7985339	71.297791	41.378136	-279.05377	-2234.5835	443.50549	-8.4480495	8.4480495	-3.8933599	9.3053436	16699.338	5.597837	44.074692	-258.66083	-2220.1616	51.86673	-10.7855	10.7855	-3.7600701	886.02161	387.45779	498.56378	690.42908	195.59248	1090.3063	1402.46	111.10598	312.15366	0.43730065	0.56269938	0.77924639	0.22075364	1.230564	1.5828733	536.40234	1.1268584	0.19986352	4.2708759	2.6518271	1.9093421	472.92188
0	Brc1ccc(O)c(c1)C=NN1C(=S)N=NC1=C1=CC(OC)=C(OC)C(OC)=C1	230.5	13	0.46153846	0.85714287	7	3.5036819	9.3338728	2081	46	6	44	85.156342	1.9353714	16	9	0.19565217	6	46	7	11	0.23913044	33	0	17.613621	10.964102	9.1391125	3.9314096	0	464.32001	28	1	18	0	0	0	4	4	0	1	30	20.258783	12.438793	13.477096	5.5075679	0	0.38983503	5.9068904	144	1.6375942	2.232929	-2.232929	0.097333319	0.1608627	103.96352	89.185226	69.926697	11.190562	10.324173	0	0	36.764713	43.624847	21.050619	9.4210396	0	0	15.278809	0.93766475	0.30711165	0.037199136	0.062335275	0.69288838	0.025136141	385.12723	126.14003	15.278809	25.602982	284.59018	10.324173	2.233	-2.233	2.233	-2.233	0.097178683	0.16077027	0.93766475	0.30711165	0.037199136	0.062335275	0.69288838	0.025136141	385.12723	126.14003	15.278809	25.602982	284.59018	10.324173	0.097178683	0.16077027	22.68	10.346939	5.2016006	19.144941	8.6764669	4.3412881	5.9325161	55.906689	28.969313	11.030018	5	0	0	1	13	59.647629	0	0	0	256.61139	65.70253	13.566921	3.9245999	25.385227	3.2863133	50.21402	0	3.185575	176.15918	0	91.271027	0	96.389549	11.11508	32.999664	78.376038	0	28.447561	3.0551045	88.215919	0.28452146	214.51208	120.33	0.91373587	410.73022	508.15558	5.54248	6.2914662	-224.44246	-1623.667	65.262779	-8.9387398	8.4048204	-5.4596	139.30498	57.97179	4.1156921	64.34507	0.17152792	-3.7514768	-1.2550641	8.2854824	0.22510709	9.7861719	60.229374	6.0592866	-226.24413	-1613.432	2.84536	-9.2503204	8.6076097	-5.5436201	0.76603085	9263.6475	4.4666543	7.1622591	-205.39442	-1587.2228	48.783421	-9.1972704	8.88515	-5.8882098	670.17529	453.20203	216.97327	611.91376	58.261486	1012.0001	484.50128	236.22876	527.49878	0.67624402	0.32375598	0.91306531	0.086934701	1.5100529	0.72294712	418.42169	1.2592796	0.074019805	3.8580034	2.30477	1.0496308	368.71875
0	O=C=1N=C(C)C=C2OC(N)=C(C(=O)OC)C(c3ccccc3)C=12	231	9	0.44444445	0.80000001	5	2.9083014	8.8138714	1034	41	6	38	61.331017	1.6139742	15	6	0.15000001	6	40	6	6	0.15000001	28	0	12.699009	10.041451	7.0188169	4.8540592	1	311.31699	23	0	17	0	0	0	2	4	0	0	25	16.560114	11.438793	11.024076	6.5436769	0	0.45137304	5.643856	122	1.9099725	1.9213804	-1.9213804	0.15299731	0.16388431	42.0592	49.505104	38.646076	12.949531	0	14.708499	0	33.211121	61.274521	0	5.6825762	13.566921	22.721796	2.503756	0.81975836	0.4681505	0.13068959	0.18024167	0.5318495	0.049552079	243.32812	138.96069	38.792473	53.500973	157.86841	14.708499	1.9220001	-1.92	1.9220001	-1.92	0.15296566	0.1640625	0.81975836	0.4681505	0.13068959	0.18024167	0.5318495	0.049552079	243.32812	138.96069	38.792473	53.500973	157.86841	14.708499	0.15296566	0.1640625	17.811199	7.4861112	3.52	12.795851	5.2903938	2.4566169	2.9432647	45.329895	22.806105	8.4260597	3	0	0	1	12	32.816418	0	0	17.742489	168.752	60.773144	0	1.7108001	32.897186	14.535774	69.724205	0	3.185575	68.598579	4.4107962	105.85911	0	33.326015	8.3895903	69.724205	16.78553	0	24.025549	32.897186	105.85911	14.535774	68.709885	90.980003	0.7727899	296.8291	402.84818	1.9	7.1045232	-176.74239	-1235.1849	-40.604568	-9.1721296	9.2565498	-5.9319901	90.838737	41.020439	-5.3452373	46.228584	0.045664214	-4.8709655	-2.4457383	8.184865	0.6986025	-2.1950786	51.573822	6.4016609	-177.20107	-1222.803	-61.241268	-9.4688196	9.4224195	-6.0027499	0.45837367	3371.1609	3.2907002	6.5680308	-162.27516	-1209.652	-59.066231	-9.2413597	9.26721	-6.0027099	533.00146	360.03369	172.96777	469.36319	63.638256	691.98474	332.09814	187.0659	359.8866	0.67548347	0.32451653	0.88060397	0.11939602	1.2982793	0.62307173	316.01791	1.0900097	0.14638875	2.9988704	2.1524804	1.1473913	285.60938
0	FC(F)(F)C1=NNC(=O)C1=NNc1ccc(C)cc1	231	10	0.5	1	5	3.1541259	8.1847162	744	26	6	28	55.267979	1.9738563	9	4	0.13793103	6	29	3	5	0.1724138	20	0	9.7459698	6.309401	5.236865	3.0713673	0	270.21399	19	0	11	0	3	0	4	1	0	0	20	14.043606	7.2151785	8.876029	4.1656852	0	0.5023343	5.321928	98	1.8402891	1.8203702	-1.8203702	0.24069038	0.14502373	19.495708	17.061544	0	30.637129	0	12.949531	9.0455017	43.257484	26.718348	0	58.44334	3.8753545	13.566921	0	0.83221799	0.62055272	0.074206389	0.16778202	0.37944728	0.093575634	195.61356	145.86145	17.442276	39.437309	89.189415	21.995033	1.8200001	-1.818	1.8200001	-1.818	0.24065934	0.14521453	0.83221799	0.62055272	0.074206389	0.16778202	0.37944728	0.093575634	195.61356	145.86145	17.442276	39.437309	89.189415	21.995033	0.24065934	0.14521453	15.39	6.1854935	3.9861591	11.16959	4.4020677	2.7935486	2.5878572	32.234138	15.725863	6.1442437	3	0	0	2	10	32.409	0	0	18.842079	139.62238	33.048183	0	1.81102	17.888229	36.420025	23.862217	0	3.185575	33.326015	0	70.572739	0	80.963104	6.38694	23.862217	78.206352	25.647745	3.185575	20.644976	70.572739	10.772279	33.326015	65.849998	0.9080404	235.05086	297.57925	2.27876	3.8727882	-179.24969	-956.23169	-68.577606	-8.91716	8.91716	-1.33067	58.486668	24.775805	2.5811391	24.844675	0.000852876	-4.6121311	-0.43121335	2.540014	0.68659359	6.7565346	22.263536	3.963973	-178.71928	-951.71509	-93.12484	-9.0426397	9.0426397	-1.50389	0.30639079	3390.3955	3.5421853	4.5407767	-160.61755	-918.93811	-90.199471	-8.9080095	8.9080095	-1.56261	457.67728	208.68089	248.9964	399.64798	58.029305	379.79922	452.67545	40.315502	72.876221	0.4559564	0.5440436	0.87320912	0.12679088	0.82984066	0.98907125	253.95239	1.2200139	0.011320441	3.539495	1.6032648	0.37659362	221.48438
0	O=[N+]([O-])c1ccc([nH0]2[nH0]c(c3ccccc3)c([N+](=O)[O-])c2)cc1	231	12	0.5	1	6	3.3442605	8.7476101	1225	35	17	33	58.642365	1.7770414	10	4	0.11428571	17	35	2	4	0.11428571	16	0	11.695351	8.2735023	6.6036487	4.5207257	0	310.26898	23	0	15	0	0	0	4	4	0	0	25	16.396976	9.957819	11.058551	6.5244045	0	0.45137304	5.643856	120	1.5968082	1.7732655	-1.7732655	0.17838001	0.14568014	26.718348	57.409481	16.745916	6.6995511	0	6.6995511	6.6995511	24.509808	61.274521	0	9.4210396	0	67.862099	0	0.71390915	0.57410061	0.23891751	0.28609082	0.42589936	0.047173318	202.77866	163.06746	67.862099	81.2612	120.9724	13.399102	1.773	-1.772	1.773	-1.772	0.17822899	0.14559819	0.71390915	0.57410061	0.23891751	0.28609082	0.42589936	0.047173318	202.77866	163.06746	67.862099	81.2612	120.9724	13.399102	0.17822899	0.14559819	17.811199	7.9200001	4.1587901	11.605891	5.0500321	2.6082692	2.5482664	40.67593	15.42407	8.0535326	1	0	0	0	13	9.4210396	0	0	0	172.84056	94.660301	0	3.3557	0	32.610809	0	101.87002	0	0	0	184.70209	0	5.513495	8.2308798	14.171232	18.439579	101.87002	0	14.212565	176.00302	0	0	109.46	0.83477366	284.03986	371.68039	3.325	1.9197047	-180.29475	-1118.6799	143.07719	-9.7472897	9.7472897	-1.91784	62.344704	8.2395144	-3.1627195	43.230465	0.021025831	-3.6362069	1.6778657	4.313612	0.3850351	4.8622189	46.393185	2.0364003	-180.6626	-1113.722	133.79718	-9.6371202	9.6371202	-1.9881099	0.49486226	5408.479	4.1751146	1.6950955	-162.47896	-1089.8086	88.157921	-9.7838497	9.7838497	-2.1065199	521.08325	255.24831	265.83496	354.87863	166.20462	452.55524	471.05954	10.586655	18.504303	0.4898417	0.5101583	0.68104017	0.31895983	0.86848933	0.90400052	301.3566	1.1332086	0.026100455	3.8052244	1.7990143	0.61475819	273.79688
0	O=C1Nc2ccccc2C21OC(N)=C(C#N)C=1CCCCC=12	231	9	0.44444445	0.80000001	5	2.8116314	8.6824207	869	45	6	37	57.904659	1.5649908	15	2	0.050000001	6	40	3	2	0.050000001	30	1	11.978889	9.6378279	7.4091115	5.7844572	0	293.32599	22	0	17	0	0	0	3	2	0	0	25	15.319627	10.905413	10.680706	7.2406001	0	0.47938794	5.643856	126	1.7275182	1.7787721	-1.7787721	0.14994188	0.18148549	43.031178	19.270084	50.487064	8.6190128	0	12.949531	0	51.477238	36.764713	0	17.742489	0	20.21804	2.6406472	0.86395055	0.48952556	0.086849116	0.13604946	0.51047444	0.049200349	227.39177	128.84312	22.858686	35.80822	134.35687	12.949531	1.78	-1.781	1.78	-1.781	0.15000001	0.18135878	0.86395055	0.48952556	0.086849116	0.13604946	0.51047444	0.049200349	227.39177	128.84312	22.858686	35.80822	134.35687	12.949531	0.15000001	0.18135878	15.5232	5.8171744	2.1832807	11.409105	4.2075562	1.5608902	2.1820207	44.825893	19.932104	8.1281376	2	0	0	2	14	31.30941	0	0	23.425066	155.60162	35.102367	0	2.7401841	32.897186	23.269535	34.862103	47.661102	3.185575	14.371325	0	70.572739	75.473625	2.7567475	8.0272102	34.862103	31.059357	0	34.158646	53.664684	146.04636	5.2587838	0	88.139999	0.75619197	263.19998	387.89886	1.681	5.1237803	-157.97783	-1131.9661	20.86841	-8.2589397	8.2589397	-0.27337	53.166164	24.992092	1.5437086	35.71035	0.006948711	-7.3679662	-1.0158734	5.7316399	0.3774789	-12.258994	34.166641	0							0.82070488	2909.439	3.1494112	5.2019958	-143.87665	-1107.1675	8.8638496	-8.5328197	8.5328197	-0.4659	497.48529	316.34598	181.13933	442.30286	55.182426	563.09583	322.60913	135.20663	240.48668	0.63589007	0.3641099	0.88907725	0.11092273	1.1318843	0.64847976	297.59381	1.0455507	0.22216929	2.6661189	1.9340593	1.2566707	280.54688
0	Clc1ccc(N=Nc2sc([nH0]c2C)C(C#N)=Cc2ccc(O)cc2)cc1	231	16	0.5	1	8	3.6938307	9.0785522	1918	36	17	39	69.314346	1.7772909	13	7	0.17073171	17	41	2	9	0.21951219	21	1	15.290858	10.696153	8.8034172	5.4700847	0	380.85901	26	0	19	1	0	0	4	1	0	1	28	18.518297	12.68987	12.546045	7.7347484	0	0.41210872	5.8073549	132	1.4268872	1.601581	-1.601581	0.13568673	0.22467306	25.991518	71.130249	20.299505	0	30.084791	0	0	106.74055	54.091755	0	36.584568	0	5.6825762	7.7675405	0.87852073	0.58840078	0.037531048	0.1214793	0.41159922	0.083948255	314.83813	210.86699	13.450116	43.534908	147.50606	30.084791	1.598	-1.6	1.598	-1.6	0.13579474	0.22499999	0.87852073	0.58840078	0.037531048	0.1214793	0.41159922	0.083948255	314.83813	210.86699	13.450116	43.534908	147.50606	30.084791	0.13579474	0.22499999	20.727041	9.9722996	5.9972839	15.386757	7.3079958	4.3545122	4.3248596	52.390308	20.211691	10.577879	5	0	0	1	16	42.267143	0	0	0	250.26379	39.208847	13.566921	6.3164039	25.385227	16.78553	0	47.661102	6.8718963	33.326015	0	147.83165	17.643185	112.6821	10.44098	0	106.55613	0	28.717072	10.372503	141.14548	17.643185	103.75235	81.629997	0.80955303	358.37305	470.4559	5.323	2.1237614	-187.50929	-1217.3051	132.01846	-9.1611404	9.1611404	-1.52442	58.386086	6.1842699	-1.5601655	38.966076	0.017053876	-4.1962662	-0.501697	4.1158915	0.15560046	9.6044922	40.526241	3.4818907	-188.36891	-1214.326	95.54538	-9.2467604	9.2467604	-1.6294399	0.38781202	11636.91	5.5276017	2.8493097	-168.79575	-1185.5481	131.98567	-9.3166304	9.3166304	-1.68915	652.14825	346.15912	305.98917	559.49182	92.656479	553.16223	489.58267	40.169941	63.57959	0.53079814	0.46920183	0.85792112	0.14207886	0.84821546	0.75072294	380.92059	1.1009474	0.033723406	5.3389645	1.3686738	0.98044384	345.9375
0	O=C(N)NN=Cc1ccccc1	231	8	0.5	1	4	2.8430476	6.8023958	233	11	6	21	34.954453	1.6644977	9	4	0.19047619	6	21	2	5	0.23809524	13	0	6.396914	4.4641018	3.4239638	2.1993587	0	163.17999	12	0	8	0	0	0	3	1	0	0	12	8.8115549	5.3973413	5.7876935	3.2247448	0	0.65002245	4.5849624	52	2.0019696	1.2984506	-1.2984506	0.2569859	0.27003837	0	42.33823	0	25.857038	0	0	17.440542	2.2085397	61.274521	0	9.4210396	17.442276	0	6.6511192	0.77258289	0.53110516	0.13192225	0.2274171	0.46889484	0.095494859	141.09937	96.99749	24.093395	41.533936	85.635811	17.440542	1.298	-1.299	1.298	-1.299	0.25731894	0.27020785	0.77258289	0.53110516	0.13192225	0.2274171	0.46889484	0.095494859	141.09937	96.99749	24.093395	41.533936	85.635811	17.440542	0.25731894	0.27020785	10.083333	5.6122451	4.5918369	6.8251495	3.6469812	2.8887732	2.074266	24.183138	10.796863	4.6220479	2	0	0	2	7	22.987961	0	0	27.163528	101.55052	17.440542	0	0.68879998	50.785416	4.8299561	17.214357	0	3.185575	16.663008	0	88.215919	0	23.862217	4.6755099	23.862217	16.663008	17.888229	3.185575	32.897186	88.215919	4.8299561	17.214357	67.480003	0.7468006	182.6333	218.50545	1.319	3.056433	-90.552376	-427.01965	25.92687	-8.93822	8.93822	-0.29297	25.216787	4.7424626	-4.811749	15.684061	0.000308113	-4.8434958	0.60183316	1.2759355	0.87146211	2.9121873	20.49581	3.3832915	-90.750031	-426.96826	20.24048	-9.0017796	9.0017796	-0.43590999	0.4500044	1527.8458	3.0598936	3.096077	-80.897453	-412.33704	23.935049	-8.8795404	8.8795404	-0.54044002	371.16324	218.16142	153.00182	294.25815	76.905098	283.17352	198.74936	65.159615	84.424179	0.58777755	0.41222242	0.79279977	0.20720021	0.76293528	0.53547692	192.36617	1.0125576	0.0000593	2.9538174	1.390294	0.022742087	161.15625
0	O=C1N2N(C(=O)c3ccccc13)C1C=CC2C1	231	7	0.42857143	0.75	4	2.5483587	7.9200087	431	30	6	27	43.056965	1.5947024	10	0	0	6	30	3	0	0	21	0	9.0368328	7.3259091	5.7157063	4.143847	1	226.235	17	0	13	0	0	0	2	2	0	0	20	11.568549	8.4138489	8.2708569	5.4494896	0	0.58005506	5.321928	102	1.6885928	1.3522471	-1.3522471	0.20281824	0.19640502	8.5307722	44.832088	0	0	0	25.899061	0	33.211121	49.019615	0	0	0	27.133842	0	0.71884704	0.57979435	0.14384957	0.28115299	0.42020565	0.13730341	135.5936	109.36458	27.133842	53.032902	79.261925	25.899061	1.352	-1.355	1.352	-1.355	0.20266272	0.19630997	0.71884704	0.57979435	0.14384957	0.28115299	0.42020565	0.13730341	135.5936	109.36458	27.133842	53.032902	79.261925	25.899061	0.20266272	0.19630997	10.88	3.7460978	1.3611112	7.3808432	2.4731281	0.87917328	1.0737511	33.351929	15.48807	6.119741	2	0	0	0	11	27.133842	0	0	0	128.47565	25.899061	0	1.2103	0	16.521151	7.9639373	0	54.095581	0	0	105.85911	18.868406	0	6.0114002	47.724434	6.0035834	0	14.335087	0	124.72751	10.517568	0	40.619999	0.78110206	188.6265	289.63562	1.566	0.40663743	-123.67938	-751.29749	77.404312	-8.9578104	8.9578104	-0.73111999	70.023712	40.323158	0.8704285	34.692017	0.020067235	-2.6919594	-0.32790193	3.4182639	0.080907822	-8.1018934	33.82159	0.5838784	-123.97379	-751.48853	32.81876	-9.1490498	9.1490498	-0.89506	0.078197636	1666.1636	2.7138069	0.41083086	-112.8955	-732.75024	25.119711	-9.1448803	9.1448803	-0.90283	405.24942	232.82303	172.42639	329.18442	76.06501	314.77673	233.63776	60.396645	81.138985	0.57451785	0.42548212	0.81230074	0.18769924	0.77674818	0.57652831	224.93069	1.0535574	0.085592404	2.7526255	1.4516343	0.80531311	214.73438
0	[O-]c1[nH0]c(O)cc(C)c1C#N.[N+]1CCCCC1	231.5	6	0.5	1	3	2.1744554	6.9645877	173	18	6	34	53.712429	1.5797774	17	3	0.088235296	6	34	0	3	0.088235296	27	1	9.9401236	7.612884	5.7423983	3.8273504	0	235.287	17	0	12	0	0	0	3	2	0	0	17	12.673362	8.2591486	8.1470661	4.4687619	0	0.52255934	5.0874629	76	0.00000000942	1.881072	-1.881072	0.18429206	0.24211764	51.338005	73.193825	20.299505	0	0	0	17.238026	59.31506	0	0	17.742489	0	0	27.017036	0.83371758	0.39104623	0.10151287	0.16628243	0.60895377	0.064769559	221.88889	104.07458	27.017036	44.255062	162.06937	17.238026	1.885	-1.881	1.885	-1.881	0.18408488	0.24189261	0.83371758	0.39104623	0.10151287	0.16628243	0.60895377	0.064769559	221.88889	104.07458	27.017036	44.255062	162.06937	17.238026	0.18408488	0.24189261	15.058824	8.1632652	5.4444447	11.739145	6.2563334	4.1162553	4.3202357	37.359482	21.522518	6.5975842	3	1	1	1	10	36.991985	13.566921	5.6825762	5.6825762	157.95802	25.899061	13.566921	0.84480399	43.395977	16.78553	42.683342	84.54026	6.37115	0	0	17.643185	56.605217	38.140617	6.0996699	42.683342	91.24086	0	27.787497	0	74.248398	36.879158	33.326015	96.580002	0.72480094	266.14395	324.62292	1.915	4.110765	-131.49007	-791.02832	-48.219551	-9.3167105	9.3167105	-0.42675	20.887722	7.8257089	-21.604239	18.319689	0.000430654	-21.489584	-0.3594723	3.815047	14.915168	-8.7136803	39.923927	4.3522587	-131.91017	-774.03809	-66.418999	-9.2599697	9.2599697	-0.62006998	2.8725519	2725.1931	3.4032958	11.519746	-119.57817	-784.77722	-41.861889	-7.6754599	7.6754599	0.15211999	474.7547	331.32565	143.42903	428.13644	46.618248	624.54889	269.79001	187.89662	354.75885	0.69788814	0.30211186	0.90180558	0.098194391	1.3155191	0.56827241	275.76489	0.99414855	0.047795989	3.4471996	1.5350927	0.75363696	236.67188
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(Nc1cc(NC(=O)C)c(cc1C=Cc1ccccc1)C=Cc1ccccc1)C	231.5	14	0.71428573	2.5	4	3.5086541	9.8797989	3001	66	24	73	123.33627	1.6895379	27	14	0.18666667	24	75	7	16	0.21333334	44	0	24.447145	18.392305	13.350256	9.9521351	0	625.59399	46	0	32	0	0	0	5	9	0	0	48	33.802391	21.656126	21.849152	14.020006	0	0.26638746	6.5849624	226	0.0000000142	4.0048399	-4.0048399	0.078327581	0.087243706	63.087669	126.76996	0	17.238026	44.681755	6.6995511	13.399102	33.343967	171.56865	0	0	0	128.92699	8.0413227	0.67128891	0.55702978	0.22316374	0.32871106	0.44297022	0.10554732	412.00827	341.88092	136.96831	201.74872	271.87607	64.780411	4.0019999	-4.0050001	4.0019999	-4.0050001	0.078460768	0.087141074	0.67128891	0.55702978	0.22316374	0.32871106	0.44297022	0.10554732	412.00827	341.88092	136.96831	201.74872	271.87607	64.780411	0.078460768	0.087141074	40.429688	20.620119	13.683104	27.92507	14.116283	9.3096189	8.5695267	87.041412	36.520588	16.617935	3	0	0	3	27	27.133842	0	0	11.365152	364.28806	169.64848	13.566921	7.0609999	25.385227	67.795914	47.724434	152.80502	12.7423	0	0	247.00458	70.572739	85.679199	17.385941	68.981285	25.385227	152.80502	17.985727	49.805241	247.00458	81.090302	66.652031	215.89	0.79543751	613.75702	786.47784	7.3010001	6.9439945	-363.18774	-3374.4031	29.853291	-8.3686705	8.3686705	-2.64396	136.53551	26.311165	-26.605629	71.696747	0.19390023	-7.8796234	3.4152369	8.8126183	4.6217256	26.105831	98.302376	6.5500312	-363.99854	-3320.3779	69.02227	-8.91784	8.91784	-2.7999301	0.86460012	21295.352	5.8343987	7.435605	-331.79492	-3325.3035	-23.49789	-8.3621302	8.3621302	-2.6740401	878.11951	470.18036	407.93918	590.52423	287.59531	1881.6619	1633.7964	62.241192	247.86543	0.53544003	0.46455994	0.67248732	0.32751268	2.1428311	1.8605626	627.5896	1.1116112	0.055104047	5.138412	2.6792223	1.2062038	562.78125
0	O=C1CCC2(C)C(C1)CC(=O)C1C3CCC(=O)C3(C)CCC12	231.5	10	0.5	1	5	2.9304628	8.6576719	889	47	0	48	60.401257	1.2583596	26	2	0.039215688	0	51	3	2	0.039215688	48	0	13.691	12.466255	8.9380531	8.3256807	0	302.414	22	0	19	0	0	0	0	3	0	0	25	15.698306	12.698306	10.359844	8.6277933	0	0.47938794	5.643856	132	1.6734334	1.2646865	-1.2646865	0.1102901	0.23515746	145.70529	0	25.375559	0	0	0	0	34.805252	37.495354	0	0	0	40.700764	0	0.85672891	0.39777699	0.14327107	0.14327107	0.60222298	0	243.38145	113.00137	40.700764	40.700764	171.08084	0	1.262	-1.265	1.262	-1.265	0.11014263	0.23478261	0.85672891	0.39777699	0.14327107	0.14327107	0.60222298	0	243.38145	113.00137	40.700764	40.700764	171.08084	0	0.11014263	0.23478261	15.5232	4.9970255	2.0424616	13.639378	4.3620944	1.7745394	2.7043753	53.182617	31.297382	8.4186602	3	0	0	0	16	40.700764	0	0	0	194.11902	25.375559	0	3.3462999	0	17.062834	71.586647	0	17.643185	0	0	0	150.94725	66.652031	8.2131004	71.586647	0	17.643185	0	0	150.94725	17.062834	66.652031	51.209999	0.70988768	284.08221	426.00259	1.46	1.2554588	-162.75958	-1303.6713	-137.01024	-10.16706	10.16706	0.60589999	82.096893	23.36824	-1.2597283	36.450207	0.12152755	-6.8748059	0.22414891	7.9848585	0.014354874	13.947908	37.709938	1.2187067	-163.22398	-1280.3806	-93.994438	-10.49032	10.49032	0.42120001	0.31597537	3517.7576	3.4106097	1.2691391	-153.27654	-1284.0724	-132.38393	-10.41679	10.41679	0.53617001	493.26035	360.21976	133.04057	404.3367	88.92363	454.59732	168.29633	227.17918	286.30099	0.73028326	0.26971674	0.81972271	0.18027727	0.92161745	0.34119168	315.56973	1.0011636	0.16737932	2.8954837	1.5386912	1.1846008	302.0625
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1ccc(O)c(C)c1)C	231.5	13	0.46153846	0.85714287	7	3.4278975	9.4478302	2134	52	18	49	71.888229	1.4671068	20	7	0.13461539	18	52	3	8	0.15384616	31	0	16.125305	13.928204	9.2454395	7.4760675	0	384.435	29	0	24	0	0	0	2	3	0	0	32	20.543242	16.258783	13.969234	10.420687	0	0.38828552	6	156	1.5017185	2.1489043	-2.1489043	0.12452826	0.1673266	27.800856	97.108414	0	0	20.648346	12.949531	0	113.23331	73.529427	0	0	0	19.249496	15.535081	0.82007194	0.58293569	0.091525242	0.17992803	0.41706428	0.088402793	311.67203	221.54732	34.784576	68.382454	158.50714	33.597878	2.1500001	-2.152	2.1500001	-2.152	0.12465116	0.16728625	0.82007194	0.58293569	0.091525242	0.17992803	0.41706428	0.088402793	311.67203	221.54732	34.784576	68.382454	158.50714	33.597878	0.12465116	0.16728625	22.203125	9.6465025	4.6210938	15.183695	6.499444	3.079453	3.4029508	60.181862	26.122141	11.206075	4	0	0	2	17	19.249496	0	0	0	255.14445	56.664776	27.133842	5.4406199	28.509541	8.0155315	23.862217	25.385227	6.37115	19.971104	0	216.96164	0	80.165703	11.51916	23.862217	42.170757	28.509541	14.800153	13.513671	211.71822	8.0155315	66.652031	73.129997	0.72374719	380.05447	531.17303	4.5489998	6.2814403	-204.71649	-1672.3489	7.3603301	-8.3751497	8.3751497	-0.90504998	118.74775	9.568656	-1.3198489	68.261772	0.095580347	-4.5134411	1.9614882	6.5977707	0.24683237	32.262486	69.581619	6.2486796	-205.12697	-1658.2909	-20.528839	-8.3213997	8.3213997	-0.97926003	0.76902062	5362.8892	3.7349772	6.1136794	-188.88693	-1641.8038	-23.634701	-8.4256601	8.4256601	-0.96607	641.19098	385.17493	256.01605	548.40637	92.784584	828.1261	550.94653	129.15887	277.17957	0.60071796	0.39928204	0.85529339	0.14470664	1.2915436	0.85925496	403.38284	1.0181601	0.40739474	3.0792227	2.0898333	1.9653903	377.57812
0	O=[N+]([O-])C1=CC=CNC1=O	231.5	5	0.40000001	0.66666669	3	2.1508632	6.3392239	114	12	0	14	26.93844	1.9241743	4	1	0.071428575	0	14	4	1	0.071428575	10	0	4.9040093	2.7320509	2.5368962	1.2053418	0	140.09799	10	0	5	0	0	0	2	3	0	0	10	7.5604777	3.2760208	4.7152143	1.7415817	0	0.72192812	4.321928	46	2.4491198	1.1395285	-1.1395285	0.29363814	0.28394353	29.00082	16.824192	0	8.6190128	0	0	19.649082	12.254904	0	0	0	0	47.497971	0.13689101	0.49781683	0.44699568	0.35552949	0.50218314	0.55300432	0.14665368	66.698929	59.889763	47.634861	67.283943	74.093109	19.649082	1.14	-1.1390001	1.14	-1.1390001	0.29385966	0.28446004	0.49781683	0.44699568	0.35552949	0.50218314	0.55300432	0.14665368	66.698929	59.889763	47.634861	67.283943	74.093109	19.649082	0.29385966	0.28446004	8.1000004	3.4082839	1.9911112	5.1004658	2.0191116	1.1211203	1.0298409	16.073172	7.2468281	3.1838486	1	0	0	1	4	13.566921	0	0	5.6825762	55.94453	53.580132	0	-0.2095	18.01075	12.344399	23.862217	50.935009	0	2.7567475	0	52.500725	0	0	3.2360101	30.947832	0	68.945755	2.7567475	0	52.500725	5.2587838	0	74.919998	0.92345643	133.98286	151.71045	-0.052999999	8.1960945	-89.613747	-366.10825	-3.01513	-9.8115702	9.8115702	-1.36476	28.596348	6.2871752	0.34483796	15.06135	0.043192033	-8.8248301	0.047005199	0.40797704	0.51368409	6.749649	14.716513	7.8676553	-89.868851	-364.83926	1.70179	-9.8057003	9.8057003	-1.40774	1.402164	600.27661	2.0699494	8.0509987	-80.496223	-351.91556	-22.055281	-9.7612801	9.7612801	-1.51659	285.69107	151.7888	133.90228	149.59329	136.09779	173.03925	152.51469	17.886532	20.524549	0.531304	0.46869603	0.523619	0.47638097	0.60568655	0.53384477	138.60286	1.2437608	0.031947825	1.7969697	1.3546559	0.32118952	112.64062
0	O=C(ON=C(C)C(C)=COC(=O)c1ccccc1)c1ccccc1	231.5	15	0.46666667	0.875	8	3.6862442	8.8362236	1636	32	12	41	61.462143	1.4990766	17	9	0.21428572	12	42	4	11	0.26190478	26	0	13.43106	11.350853	7.3184223	5.8600426	0	323.34799	24	0	19	0	0	0	1	4	0	0	25	17.363596	13.242276	11.575387	8.1959419	0	0.42571631	5.643856	114	1.613157	1.7181598	-1.7181598	0.18468501	0.16379379	30.009396	72.12368	0	0	0	14.708499	14.708499	88.723511	73.529427	10.885262	5.9023595	0	29.637598	0	0.82642651	0.61334753	0.087110929	0.17357348	0.38665244	0.086462542	281.17365	208.67815	29.637598	59.054596	131.55008	29.416998	1.72	-1.719	1.72	-1.719	0.18430233	0.16346714	0.82642651	0.61334753	0.087110929	0.17357348	0.38665244	0.086462542	281.17365	208.67815	29.637598	59.054596	131.55008	29.416998	0.18430233	0.16346714	20.313601	10.871094	7.0387812	14.003207	7.3617668	4.705687	4.2953477	49.083481	24.33252	9.2677622	3	0	0	0	16	38.019104	0	0	0	245.58594	44.522667	0	3.9800999	0	18.247675	22.218651	0	54.095581	22.585438	0	196.13287	0	66.652031	9.0580997	69.943085	19.399862	0	9.5567245	0	196.13287	18.247675	66.652031	64.959999	0.73330086	340.22824	440.94858	4.1240001	3.4037986	-180.05052	-1171.1914	-36.723228	-9.2960701	9.2960701	-0.56334001	75.661217	12.64365	1.2428714	51.156563	0.005299631	-0.89960098	1.7275368	3.4818735	0.36925486	6.646296	49.913692	3.0277867	-180.50967	-1163.5953	-39.314449	-9.33953	9.33953	-0.63383001	0.56414187	7961.8848	4.962184	3.6537862	-166.80876	-1149.559	-38.672932	-9.3811102	9.3811102	-0.62246001	620.8811	336.58447	284.29663	533.79657	87.084541	578.92529	488.7059	52.28783	90.219368	0.54210776	0.45789224	0.85974038	0.14025961	0.93242538	0.78711677	362.43921	1.0274189	0.023363257	5.069109	1.6917678	0.77481556	314.71875
0	[Cl+3]([O-])([O-])([O-])[O-].[o+]1ccc(cc1c1ccccc1)c1ccccc1	231.5	10	0.89999998	9	1	3.0307386	8.107338	637	25	18	36	56.915073	1.5809743	13	2	0.054054055	18	37	0	2	0.054054055	19	0	12.680688	9.5055532	7.8121924	5.5207257	0	332.73898	23	0	17	1	0	0	0	5	0	0	24	16.708897	11.501789	10.932653	8.0244045	0	0.43892586	5.5849624	112	0.0000000157	1.7974213	-1.7974213	0.20201287	0.12289505	12.254904	65.648079	0	4.2653861	0	0	26.963404	28.926888	98.03923	14.74075	0	67.279411	0	0	0.70374894	0.65694571	0.21149196	0.29625106	0.34305432	0.084759109	223.87523	208.98628	67.279411	94.242813	109.13177	26.963404	1.799	-1.798	1.799	-1.798	0.20177877	0.12291435	0.70374894	0.65694571	0.21149196	0.29625106	0.34305432	0.084759109	223.87523	208.98628	67.279411	94.242813	109.13177	26.963404	0.20177877	0.12291435	19.326389	9.4746094	7.6124568	14.747302	7.1341782	5.674346	4.5743427	44.778309	21.63969	8.6553946	4	0	2	0	17	64.77565	0	17.244507	0	233.12679	8.458519	0	4.4194999	0	0	100.00406	0	0	9.5073462	0	246.63019	0	0	7.6732998	109.51141	0	0	0	15.005546	231.62465	0	0	81.419998	0.81854212	318.11804	406.50198	6.4349999	31.020866	-186.90083	-1114.1117	327.24036	-9.4742899	9.4742899	-3.66998	60.025043	1.9108586	0.15271835	46.312351	0.006991671	-63.750614	-0.29447383	5.2983589	13.835606	6.790957	46.159634	31.772856	-186.38293	-1107.7583	395.89566	-9.0411797	9.0411797	-3.72891	7.2074037	7431.9282	4.7260566	31.692835	-173.05501	-1111.3099	35.35046	-10.85778	10.85778	-3.9375501	581.06451	268.41727	312.64725	402.49405	178.57048	482.88269	562.13977	44.229965	79.257065	0.46194059	0.53805941	0.69268388	0.30731609	0.83103108	0.96743083	337.40912	1.1547799	0.060094263	4.1962953	1.7183498	1.0286853	288.14062
0	O=[N+]([O-])c1ccc(O)c(c1)C=C1N=C(OC1=O)c1ccccc1	231.5	12	0.5	1	6	3.370816	8.7448444	1250	34	12	33	55.636086	1.6859419	10	4	0.11428571	12	35	4	5	0.14285715	19	0	11.670786	8.6961527	6.5980158	4.7260675	0	310.26498	23	0	16	0	0	0	2	5	0	0	25	16.396976	10.405413	11.041714	6.7659864	0	0.45137304	5.643856	120	1.5469586	1.9336547	-1.9336547	0.16477266	0.18578221	28.926888	50.875027	6.6995511	12.949531	10.324173	6.6995511	14.708499	24.509808	61.274521	0	0	5.6825762	50.001724	7.7675405	0.66056532	0.53218919	0.2262748	0.33943468	0.46781081	0.11315987	185.23532	149.23618	63.451843	95.184067	131.18321	31.732224	1.934	-1.934	1.934	-1.934	0.16494313	0.18562564	0.66056532	0.53218919	0.2262748	0.33943468	0.46781081	0.11315987	185.23532	149.23618	63.451843	95.184067	131.18321	31.732224	0.16494313	0.18562564	17.811199	7.9200001	4.3456788	11.987831	5.2253895	2.8239341	2.7235255	41.03793	16.382071	8.0259027	3	0	0	1	12	19.249496	0	0	0	150.72156	85.950455	13.566921	2.6449001	25.385227	19.645681	34.862103	50.935009	6.37115	19.542276	0	141.14548	17.643185	8.0001755	8.1809196	41.94772	42.170757	50.935009	14.371325	2.7567475	141.14548	30.203249	0	104.71	0.82631755	280.4194	375.47913	3.608	6.372869	-181.97018	-1121.1134	-3.2153699	-9.6086102	9.6086102	-1.32041	66.198242	16.501644	-2.6506341	39.588081	0.014320727	-8.3608847	0.55962008	3.2249262	0.30917472	6.3096476	42.238716	6.6427245	-182.40858	-1114.2483	-23.796909	-9.4516802	9.4516802	-1.31691	1.0956043	5345.1304	4.1506181	6.3846931	-166.42223	-1094.9467	-35.107868	-9.6010704	9.6010704	-1.34473	522.39233	280.39001	242.0023	335.26862	187.1237	542.27429	468.03247	38.387707	74.241829	0.53674221	0.46325779	0.64179468	0.35820532	1.0380595	0.89594054	303.36203	1.1600046	0.072818801	4.1703987	1.2684008	1.1253804	267.46875
0	O=C(O)CCC1CCC2C3CCCC3(C)CCC2C1(C)CCC(=O)O	231.8	10	0.5	1	5	3.1845343	9.026289	1390	44	0	59	73.863541	1.2519244	34	10	0.16393442	0	61	2	10	0.16393442	59	0	15.798499	14.087576	10.197163	9.3417006	0	350.49899	25	0	21	0	0	0	0	4	0	0	27	18.242277	14.242276	11.760491	9.4510899	0	0.42433795	5.7548876	136	1.8054941	1.9226358	-1.9226358	0.13502593	0.17229854	153.89497	0	0	0	20.648346	29.416998	0	69.610504	46.196667	0	0	0	27.133842	15.535081	0.74413645	0.43725213	0.11772802	0.25586355	0.5627479	0.13813552	269.70215	158.47609	42.668922	92.734268	203.96033	50.065342	1.931	-1.92	1.931	-1.92	0.13464527	0.17239584	0.74413645	0.43725213	0.11772802	0.25586355	0.5627479	0.13813552	269.70215	158.47609	42.668922	92.734268	203.96033	50.065342	0.13464527	0.17239584	19.753086	7.5526471	3.8399999	18.32711	6.9846425	3.5425665	5.1203327	62.838963	39.085037	9.7470303	4	0	0	4	19	0	0	0	0	241.54449	29.416998	54.267685	4.9649	0	15.490929	47.724434	50.770454	17.643185	0	0	0	207.55246	66.652031	9.6232595	47.724434	0	68.413635	0	0	207.55246	15.490929	66.652031	74.599998	0.69457644	362.43643	504.62265	4.9180002	8.8171663	-192.62221	-1653.3199	-235.4687	-10.60509	10.60509	0.98582	85.410141	21.411434	-3.3421979	41.882923	0.014672719	-8.1903849	0.57465553	11.189238	0.11487156	10.337219	45.225121	8.3024683	-193.2688	-1620.2905	-167.94704	-11.13633	11.13633	0.88068998	1.3136942	5045.5933	3.7941346	8.5425072	-181.71556	-1633.1179	-230.95966	-10.81128	10.81128	0.96043003	580.01562	393.74368	186.27194	389.87671	190.13892	760.31903	357.64212	207.47174	402.67694	0.67885011	0.32114986	0.6721831	0.32781687	1.3108596	0.61660773	384.7352	0.96944273	0.21862611	2.9166343	1.9908581	1.3637445	361.54688
0	Clc1ccc2OC=C(C=C3SC(=S)N(CC)C3=O)C(=O)c2c1	232	11	0.45454547	0.83333331	6	3.2365386	8.6206903	1054	37	6	32	61.422474	1.9194523	10	3	0.088235296	6	34	5	4	0.11764706	23	0	13.849199	8.5938578	8.076746	4.0611663	0	351.83398	22	0	15	1	0	0	1	3	0	2	24	15.853006	9.8614426	10.507239	5.3981781	0	0.46637034	5.5849624	118	1.6187901	1.5201629	-1.5201629	0.17447661	0.20751272	51.899216	54.683475	31.384512	8.458519	0	12.949531	0	67.767296	49.342564	0	0	0	27.133842	2.503756	0.86088216	0.47937462	0.09681607	0.13911784	0.52062535	0.042301767	263.53558	146.74745	29.637598	42.587128	159.37524	12.949531	1.521	-1.5190001	1.521	-1.5190001	0.17422748	0.20737328	0.86088216	0.47937462	0.09681607	0.13911784	0.52062535	0.042301767	263.53558	146.74745	29.637598	42.587128	159.37524	12.949531	0.17422748	0.20737328	16.84375	6.8571429	3.2986112	14.812464	5.9913025	2.8686094	4.0339069	44.553928	20.58407	8.9792738	3	0	0	0	13	58.518353	0	0	0	197.4644	43.021999	0	3.1334	10.999887	14.070708	23.862217	18.439579	27.047791	4.7363091	0	93.774384	0	155.12965	9.0494499	47.724434	14.124202	0	13.165312	3.5006065	90.273773	29.385973	149.88623	78.699997	0.89536303	306.12271	392.9512	2.437	4.621665	-172.87015	-1078.988	-11.69264	-8.8705196	8.8705196	-1.47944	48.554779	12.931573	-1.756608	34.501572	0.035918109	-2.6272542	0.52126443	2.1454291	0.33529466	-1.5809768	36.258179	4.8344269	-175.32172	-1075.8693	-39.797539	-9.3390999	9.3390999	-1.33351	0.60589921	6651.5601	4.3480334	5.7584901	-158.75493	-1050.9562	-14.91982	-9.2089901	9.2089901	-1.85601	547.28802	303.6012	243.68686	490.21857	57.069481	461.7774	370.16034	59.914333	91.617073	0.55473745	0.44526252	0.89572316	0.10427687	0.84375572	0.67635375	319.42737	1.2104163	0.043294847	3.920568	1.5400417	0.81576884	290.67188
0	O=C(Nc1ccccc1)Nc1ccccc1	232	10	0.5	1	5	3.0991461	7.6642308	495	18	12	28	41.480671	1.4814526	12	4	0.13793103	12	29	1	4	0.13793103	16	0	8.6817513	7.2735028	5.0254912	3.8213673	0	212.252	16	0	13	0	0	0	2	1	0	0	17	11.217332	8.8031187	7.8433366	5.6329932	0	0.56510133	5.0874629	76	1.6495332	1.3782626	-1.3782626	0.23570727	0.22346088	13.399102	42.653858	0	17.238026	0	0	17.440542	49.019615	73.529427	0	0	13.566921	0	0.27378201	0.86227071	0.60051507	0.060939703	0.13772926	0.39948496	0.076789558	195.84003	136.38974	13.840703	31.281246	90.731529	17.440542	1.3789999	-1.3789999	1.3789999	-1.3789999	0.23567803	0.22335026	0.86227071	0.60051507	0.060939703	0.13772926	0.39948496	0.076789558	195.84003	136.38974	13.840703	31.281246	90.731529	17.440542	0.23567803	0.22335026	12.456747	6.6666665	4.4236112	8.4477739	4.3913107	2.8503623	2.3185499	33.883514	15.396484	6.4406466	1	0	0	2	10	13.566921	0	0	11.365152	158.08495	30.839645	0	3.3306	0	40.851456	0	0	0	0	0	176.43184	0	29.375711	6.5525398	23.862217	0	0	0	41.534996	176.43184	4.8299561	0	41.130001	0.70276052	227.12128	302.02606	2.4949999	3.2828114	-111.13287	-628.84424	30.34586	-8.70154	8.70154	0.17515001	43.533329	7.3311853	-5.7612138	30.396994	0.000187319	-3.9563808	0.54775059	2.746892	0.2124417	2.5103178	36.158207	3.0036867	-111.3127	-625.82172	29.41391	-8.6961403	8.6961403	0.081100002	0.44074214	2755.9202	3.603358	3.2052183	-101.57795	-612.40601	18.90344	-8.6310596	8.6310596	0.04369	445.44418	248.55792	196.88625	410.84082	34.603336	342.76138	271.50613	51.671673	71.255234	0.55800015	0.44199982	0.92231721	0.077682771	0.76948225	0.60951775	246.16637	0.94570649	0.00000949	3.8094852	1.4229423	0.011736397	224.4375
0	Sc1[nH0][nH0]c([nH0]1NC(=O)NC(=O)OCC)C(F)(F)F	232	10	0.5	1	5	3.1496954	8.1960821	746	25	5	27	63.611061	2.3559654	8	9	0.33333334	5	27	2	9	0.33333334	20	0	10.249026	4.2071066	5.1639552	0.95710677	1	299.233	19	0	7	0	3	0	5	3	0	1	19	14.629392	4.5165076	8.7522373	0.9957819	0	0.48546076	5.2479277	92	2.5372927	2.3527994	-2.3527994	0.19300243	0.12667076	12.796158	23.482065	7.7810974	17.238026	13.166624	11.190562	45.685555	18.747677	0	45.205067	35.725906	31.009195	2.6406472	0	0.60821724	0.5037564	0.12713954	0.39178276	0.4962436	0.26464319	160.976	133.32849	33.649845	103.69259	131.34009	70.04274	2.3510001	-2.3529999	2.3510001	-2.3529999	0.19310932	0.12664683	0.60821724	0.5037564	0.12713954	0.39178276	0.4962436	0.26464319	160.976	133.32849	33.649845	103.69259	131.34009	70.04274	0.19310932	0.12664683	17.052631	7.1358023	5.1199999	13.925151	5.7568002	4.0915561	4.2191744	30.131344	21.766657	5.9128127	4	0	0	2	7	45.975922	0	0	15.103616	127.62284	63.500996	0	1.0786999	18.01075	65.137405	10.999887	20.926258	2.3279202	46.80019	7.7595162	0	0	125.93079	5.7308402	58.724319	79.982925	26.463346	2.3279202	17.888229	0	33.072853	79.433128	136.94	1.059127	264.66858	282.52798	0.84976	8.1357498	-201.62839	-1080.8401	-144.39886	-9.3767595	9.3767595	-1.24721	20.115995	8.0997477	-2.4629679	7.3996887	0.02474409	-10.374131	-0.35066393	5.314702	5.76086	-0.37222362	9.8626566	8.3927679	-202.82031	-1079.2373	-191.78629	-10.1943	10.1943	-1.04267	0.89674789	3501.51	3.4207628	8.6273994	-179.99837	-1033.8777	-184.02374	-9.8803301	9.8803301	-1.42602	465.86581	196.05672	269.80911	376.33902	89.526779	460.92932	634.86084	73.752388	173.93149	0.42084375	0.57915628	0.80782712	0.1921729	0.98940361	1.3627547	265.58078	1.4017649	0.049877703	3.4169881	1.4364057	0.76312679	213.46875
0	Brc1ccc([N+](=O)[O-])c2c(cccc12)C=Nc1ccccc1	232	10	0.5	1	5	3.1802289	8.6347933	1046	35	16	33	54.924389	1.6643754	11	3	0.085714288	17	35	2	4	0.11428571	16	0	13.025738	9.350853	7.4066005	5.3540592	0	355.19098	22	1	17	0	0	0	2	2	0	0	24	15.526733	11.242276	10.664703	7.6910715	0	0.46637034	5.5849624	114	1.6367955	1.2813482	-1.2813482	0.21806817	0.20159519	35.670105	59.85537	0	0	0	6.6995511	0	80.389565	73.529427	0	0	0	39.613625	0	0.84340835	0.65436214	0.13393947	0.15659165	0.34563783	0.022652166	249.44446	193.53261	39.613625	46.313175	102.22503	6.6995511	1.2819999	-1.2819999	1.2819999	-1.2819999	0.2176287	0.20124805	0.84340835	0.65436214	0.13393947	0.15659165	0.34563783	0.022652166	249.44446	193.53261	39.613625	46.313175	102.22503	6.6995511	0.2176287	0.20124805	16.84375	7.7134986	3.9256198	12.650704	5.7080636	2.873862	3.2823193	44.108723	15.891277	8.8929682	1	0	0	0	17	5.6825762	0	0	0	234.91516	47.330151	0	5.3344002	0	7.0856161	17.214357	50.935009	3.185575	16.78553	0	184.63287	0	51.46759	9.2722397	7.0856161	16.78553	50.935009	3.185575	13.714528	176.43184	0	63.168449	58.18	0.88217342	295.75763	402.63171	5.487	5.6117082	-161.77132	-1076.1078	114.56185	-9.2260504	9.2260504	-1.5797499	86.063148	9.8136883	-1.8787849	47.967522	0.0965648	-4.4404287	1.1410228	7.0509458	0.31942436	19.993404	49.84631	5.7647204	-161.69894	-1066.854	117.81386	-9.0499096	9.0499096	-1.6718301	1.2196954	4292.8882	3.4765127	5.7824731	-149.33841	-1053.8579	98.85878	-9.2472601	9.2472601	-1.6613899	506.2149	226.15236	280.06256	431.06375	75.151146	289.92731	359.04019	53.910198	69.112877	0.44675165	0.55324835	0.85154301	0.14845701	0.57273567	0.70926434	311.677	1.2237415	0.29495543	2.6389925	1.7390497	1.4332316	290.25
0	O=C1N(c2ccccc2)c2ccccc2c2[nH0]c(N)[nH0]c(C)c12	232.5	10	0.5	1	5	2.9558485	8.8023348	1026	43	18	37	56.388157	1.5240042	14	3	0.075000003	18	40	1	3	0.075000003	21	0	12.523392	10.196153	7.2960806	5.2380338	0	302.33701	23	0	18	0	0	0	4	1	0	0	26	15.974327	11.982763	11.164703	7.3770099	0	0.46357921	5.7004399	128	1.6437018	1.7387162	-1.7387162	0.15365629	0.15889528	15.004698	67.395218	17.238026	15.681574	0	12.949531	0	55.51239	73.529427	0	0	11.365152	20.21804	0	0.845851	0.5559997	0.10932448	0.15414898	0.4440003	0.0448245	244.36133	160.625	31.583193	44.532722	128.26904	12.949531	1.739	-1.7410001	1.739	-1.7410001	0.15353651	0.15852958	0.845851	0.5559997	0.10932448	0.15414898	0.4440003	0.0448245	244.36133	160.625	31.583193	44.532722	128.26904	12.949531	0.15353651	0.15852958	16.467455	6.7188368	2.909091	10.863925	4.3404064	1.849419	2.0501673	46.217102	20.222898	8.767643	3	0	0	1	12	24.932074	0	0	17.742489	176.10197	55.42931	0	3.3261199	36.0215	38.829842	0	0	29.804539	0	0	164.73099	0	40.738602	8.9528904	23.862217	33.57106	3.1243138	5.9423227	13.35491	191.68585	5.2587838	33.326015	72.110001	0.73852068	288.89404	409.3819	2.2349999	2.653897	-158.00096	-1126.8466	82.262032	-8.7068901	8.7068901	-0.71121001	94.573143	13.715091	-6.0117846	56.215363	0.086689025	-1.6811407	1.6657956	6.1673317	0.60140574	16.72287	62.227146	2.6435819	-158.22926	-1121.0488	50.035851	-8.8427095	8.8427095	-0.9048	0.41053078	3594.9038	3.4482441	2.392324	-142.67468	-1098.2271	46.071941	-8.67626	8.67626	-0.96569997	524.37677	328.34552	196.03122	461.83356	62.543179	570.99286	341.29034	132.31432	229.70253	0.62616342	0.37383658	0.88072854	0.11927146	1.0888982	0.65084952	305.31674	1.0462053	0.048645262	3.1858089	2.2670987	0.7026515	288.98438
0	O=C1Oc2ccccc2c2[nH0]c(NC)c(cc12)C(=O)OCC	232.5	11	0.45454547	0.83333331	6	3.1007457	8.6475048	982	39	12	36	58.814331	1.6337314	14	6	0.15789473	12	38	2	6	0.15789473	24	0	12.174065	9.5938578	6.8683167	4.3618073	0	298.298	22	0	16	0	0	0	2	4	0	0	24	15.68987	10.861443	10.651397	5.8400998	0	0.46637034	5.5849624	116	1.7666475	1.8938756	-1.8938756	0.15887462	0.16454668	27.800856	64.384148	19.809576	0	0	14.708499	14.708499	66.496178	36.764713	0	0	5.6825762	29.774488	2.503756	0.76160693	0.4996641	0.13431121	0.23839308	0.50033587	0.10408186	215.25546	141.22171	37.960819	67.377823	141.41158	29.416998	1.893	-1.8940001	1.893	-1.8940001	0.15900686	0.16473073	0.76160693	0.4996641	0.13431121	0.23839308	0.50033587	0.10408186	215.25546	141.22171	37.960819	67.377823	141.41158	29.416998	0.15900686	0.16473073	16.84375	7.2664361	3.2986112	11.828333	5.0090995	2.2434397	2.6931496	42.903103	23.032898	8.047945	3	0	0	1	11	32.816418	0	0	5.6825762	171.03447	60.773144	0	2.4995999	10.999887	50.287209	10.999887	20.926258	54.095581	32.897186	0	94.158241	0	40.897362	8.0134697	58.724319	27.785418	0	11.614578	26.280993	88.215919	36.417187	66.223206	77.519997	0.77887523	282.63327	382.9856	2.5869999	4.1857467	-170.68907	-1116.4191	-93.016869	-9.17167	9.17167	-1.16322	82.166077	24.641363	-2.4625781	49.019936	0.005370547	-1.5417123	0.71793228	3.5341606	4.7201729	4.247313	51.482513	3.7930679	-171.12364	-1109.3047	-105.69044	-9.17103	9.17103	-1.21952	0.33845726	3939.1809	3.6339402	3.5661747	-156.55894	-1094.1292	-108.73517	-8.9187202	8.9187202	-1.20793	525.771	324.51111	201.25987	428.86819	96.902786	614.2995	381.18619	123.25124	233.11333	0.61721003	0.38279	0.81569391	0.18430607	1.1683786	0.72500426	304.1301	1.0713284	0.010118402	3.6859558	2.1113501	0.37077126	278.4375
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(N(c2ccccc2)C(=O)C)cc1N(c1ccccc1)C(=O)C	232.5	12	0.5	1	6	3.2839997	9.7778616	2589	55	18	50	85.516891	1.7103378	18	10	0.1923077	18	52	4	10	0.1923077	30	0	17.166548	12.928204	9.4034672	6.4760675	0	434.40799	32	0	22	0	0	0	4	6	0	0	34	23.413485	15.104083	15.218122	9.0873537	0	0.35236704	6.0874629	164	1.9457722	2.6421165	-2.6421165	0.11404228	0.10406078	76.486771	71.495605	13.399102	0	25.899061	0	13.399102	61.274521	73.529427	0	0	0	94.995941	0	0.68803602	0.53382301	0.22067469	0.31196398	0.46617699	0.091289274	296.18542	229.79988	94.995941	134.2941	200.67964	39.298164	2.6389999	-2.6440001	2.6389999	-2.6440001	0.11405835	0.10400908	0.68803602	0.505355	0.22067469	0.31196398	0.494645	0.091289274	296.18542	217.54498	94.995941	134.2941	212.93456	39.298164	0.11405835	0.10400908	26.602076	12.109375	6.3720703	18.40439	8.269906	4.3120246	4.7563305	59.934273	28.065725	11.456151	2	0	0	0	16	27.133842	0	0	0	256.57489	133.95847	0	4.8722	6.2486277	24.688799	47.724434	101.87002	0	0	0	211.71822	0	83.192513	11.82748	61.895664	0	108.11864	0	16.540485	211.71822	10.517568	66.652031	132.25999	0.80074924	430.47952	542.50189	4.1300001	3.2057376	-251.74931	-2073.3525	60.244061	-9.3962202	9.3962202	-2.06355	157.31953	13.143127	-8.6095047	68.923218	0.2162402	-7.5498018	4.4692421	9.8374157	0.40519127	60.730297	77.532722	4.1294827	-252.32384	-2052.4373	65.83152	-9.6559401	9.6559401	-1.91167	0.72883338	6666.8657	3.9175265	3.5559847	-229.28654	-2029.634	4.44133	-9.4583302	9.4583302	-2.11747	624.06091	319.18665	303.77289	441.71149	182.34944	842.3335	803.17554	15.413738	39.157993	0.5114671	0.48676801	0.70780188	0.29219815	1.3497617	1.2870146	425.98267	1.1192477	0.19452183	3.3283849	2.0892637	1.4679718	388.125
0	O=C1OC2=C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)C(c2ccccc2)C1(C)C	232.5	14	0.5	1	7	3.4519205	9.8222532	2780	73	6	71	85.249191	1.2006929	38	6	0.078947365	6	76	3	6	0.078947365	67	0	20.56431	19.3006	13.043675	12.173104	1	446.63098	33	0	30	0	0	0	0	3	0	0	38	23.172998	20.465891	15.659504	13.688307	0	0.36513498	6.2479277	200	1.3203696	1.974172	-1.974172	0.13849691	0.19829774	127.96158	43.221149	0	0	10.324173	14.708499	0	102.82162	113.23331	0	0	0	16.070677	7.7675405	0.88793874	0.55007672	0.054661199	0.11206129	0.44992331	0.057400092	387.23767	239.89316	23.838217	48.870888	196.21541	25.032671	1.973	-1.974	1.973	-1.974	0.13836797	0.19807498	0.88793874	0.55007672	0.054661199	0.11206129	0.44992331	0.057400092	387.23767	239.89316	23.838217	48.870888	196.21541	25.032671	0.13836797	0.19807498	23.401663	8	3.3298647	20.096001	6.8357296	2.8349433	4.1627522	80.544136	44.415867	12.979504	2	0	0	1	28	13.566921	0	0	0	347.06253	25.670774	13.566921	6.5409002	25.385227	7.7454643	41.330753	0	16.417963	11.614578	4.4107962	105.85911	132.07884	133.30406	12.91748	34.862103	25.385227	13.232388	25.679598	0	237.93794	7.7454643	133.30406	46.529999	0.68266225	436.10855	654.24884	5.0739999	3.0041792	-230.95424	-2267.4124	-96.725121	-9.0877304	9.0877304	0.193	122.42349	35.475204	-0.35623354	71.002724	0.33303094	-5.920805	0.91244817	12.742432	0.11320154	1.9576522	71.358955	3.4515822	-231.53378	-2242.7817	-53.814449	-9.3663101	9.3663101	-0.046810001	0.6486994	9426.7178	4.5941567	2.7789276	-217.78014	-2241.0935	-104.1914	-9.2285805	9.2285805	0.04098	698.73828	483.64041	215.0979	606.89966	91.838646	954.22247	424.60324	268.54251	529.61926	0.69216245	0.30783758	0.86856502	0.13143496	1.3656365	0.60767138	476.00861	0.96594971	0.095617115	4.2011418	1.9514363	1.2990777	462.375
0	O=[N+]([O-])c1ccc(NN=C2CCC3CCC2(C)C3(C)C)c([N+](=O)[O-])c1	232.5	11	0.45454547	0.83333331	6	3.3359575	8.9942465	1498	47	6	47	77.471313	1.6483258	22	7	0.14285715	6	49	3	8	0.1632653	40	0	14.612462	11.137828	8.4250364	6.5503125	1	346.38699	25	0	17	0	0	0	4	4	0	0	27	18.405413	11.836499	11.664539	7.3719749	0	0.42433795	5.7548876	138	1.6296486	1.8170286	-1.8170286	0.16334188	0.14217018	95.7314	33.107128	6.6995511	8.6190128	0	13.399102	0	47.060158	56.243034	0	3.8753545	9.4210396	67.862099	0	0.73486114	0.53933346	0.22596227	0.26513889	0.46066657	0.039176613	251.33565	184.46169	77.283134	90.682236	157.5562	13.399102	1.821	-1.818	1.821	-1.818	0.1630972	0.14191419	0.73486114	0.53933346	0.22596227	0.26513889	0.46066657	0.039176613	251.33565	184.46169	77.283134	90.682236	157.5562	13.399102	0.1630972	0.14191419	19.753086	7.197279	3.453032	15.768056	5.6878119	2.7083189	3.5874295	52.197445	27.222553	9.0139179	1	0	0	1	15	9.4210396	0	0	9.4210396	209.14941	94.660301	0	4.5071998	0	34.816208	0	101.87002	4.4107962	16.663008	0	52.929554	75.473625	108.24829	9.4654503	14.171232	16.663008	106.28081	0	26.158472	128.40317	2.7567475	99.978043	116.03	0.7827428	342.01788	442.52979	4.3449998	8.6704855	-198.70174	-1476.9912	47.262199	-9.3404703	9.3404703	-1.50814	94.976677	22.240505	-9.9501295	50.197731	0.12655641	-7.6846018	1.5335181	8.14118	2.4286559	12.737185	60.147861	7.555263	-199.20514	-1462.1683	92.44989	-9.9359198	9.9359198	-1.7250201	1.1284288	6016.8115	4.167757	8.1890068	-180.87875	-1447.8298	18.09123	-9.3687201	9.3687201	-1.57548	552.52295	325.74774	226.77516	391.32724	161.19568	593.18665	412.27725	98.972588	180.90941	0.58956426	0.41043577	0.70825523	0.2917448	1.0735965	0.74617225	346.20688	1.0761015	0.091467373	3.6345613	1.6935252	1.0992212	321.89062
0	O=C(Nc1ccc(cc1)c1ccc(N(Nc2ccccc2)C(=O)C)cc1)C	232.5	16	0.5	1	8	3.7510064	9.1789207	2134	39	18	48	70.97715	1.4786906	21	9	0.18000001	18	50	2	9	0.18000001	30	0	15.269263	13.005553	8.6324863	6.8034182	1	359.42899	27	0	22	0	0	0	3	2	0	0	29	19.225405	15.23384	13.024878	9.5705166	0	0.40063059	5.8579812	136	1.4327281	1.9650726	-1.9650726	0.12173652	0.1660829	76.486771	62.14957	0	17.238026	25.899061	0	0	77.946503	85.784325	0	3.8753545	0	27.133842	0.13689101	0.85883516	0.51739478	0.072403312	0.14116487	0.48260525	0.06876155	323.48056	194.87692	27.270733	53.169796	181.77344	25.899061	1.964	-1.965	1.964	-1.965	0.12169043	0.16590331	0.85883516	0.51739478	0.072403312	0.14116487	0.48260525	0.06876155	323.48056	194.87692	27.270733	53.169796	181.77344	25.899061	0.12169043	0.16590331	21.702734	10.683761	6.5	15.213118	7.3780417	4.439086	4.1571488	57.626652	26.853348	10.704372	2	0	0	2	17	27.133842	0	0	15.103616	268.74442	45.997715	0	4.6919999	3.0017917	46.416546	47.724434	0	0	0	0	235.73254	0	74.922272	10.94064	47.724434	0	3.0017917	0	50.540371	229.36139	10.517568	66.652031	61.439999	0.70676225	376.65036	508.55713	4.1960001	5.1395035	-189.27946	-1390.42	49.25465	-8.4851303	8.4851303	-0.30215999	104.32146	23.963957	-5.6661916	60.43631	0.044940822	-1.0681137	1.3012609	6.4740653	0.55977082	12.100922	66.102501	4.9236751	-189.63457	-1382.0663	40.003441	-8.8110399	8.8110399	-0.54636002	0.95577276	9141.6143	5.0431848	5.075459	-173.56696	-1363.4845	20.85968	-8.5400105	8.5400105	-0.41226	644.7049	405.0788	239.6261	557.06427	87.640602	795.57471	470.86526	165.45268	324.70944	0.62831658	0.37168339	0.86406088	0.13593911	1.2340138	0.73035789	394.47141	0.9906742	0.06692788	4.8379912	1.7384722	1.2516088	362.8125
0	O=C1Oc2ccccc2C(N)=C1	233	6	0.5	1	3	2.2977209	6.8838658	179	17	6	19	30.529814	1.6068323	7	1	0.050000001	6	20	2	1	0.050000001	12	0	6.2805982	4.8867512	3.5557482	2.6547005	0	161.16	12	0	9	0	0	0	1	2	0	0	13	8.552042	5.8449349	5.7708569	3.7996597	0	0.68129086	4.7004399	62	2.0482566	1.0359896	-1.0359896	0.28289244	0.29108498	21.162994	29.78545	17.238026	0	0	14.708499	0	12.254904	36.764713	0	0	0	16.070677	6.6511192	0.75794637	0.46393618	0.14693694	0.24205361	0.53606385	0.095116682	117.20609	71.741409	22.721796	37.430294	82.894966	14.708499	1.035	-1.036	1.035	-1.036	0.28309178	0.29150578	0.75794637	0.46393618	0.14693694	0.24205361	0.53606385	0.095116682	117.20609	71.741409	22.721796	37.430294	82.894966	14.708499	0.28309178	0.29150578	8.5917158	3.3950617	1.7013233	5.5901208	2.1112351	1.0205671	0.98350495	23.211552	9.8664494	4.4422002	1	0	0	1	6	13.566921	0	0	17.742489	81.251015	32.370327	0	0.9052	43.897076	7.7454643	23.862217	0	3.185575	0	0	90.972672	0	5.2434282	4.42414	23.862217	10.999887	0	8.4290028	35.653934	88.215919	7.7454643	0	52.32	0.77157575	154.63638	208.87126	1.582	6.4938993	-90.880371	-437.46094	-33.63068	-9.1443701	9.1443701	-0.72337002	42.841927	17.258648	-0.55357939	23.836332	0.000563745	-3.4882507	0.045556061	1.9332258	0.057052702	-0.23240075	24.389912	5.1953564	-91.08252	-436.41379	-39.00338	-9.2158499	9.2158499	-0.92451	0.69569945	900.04242	2.3632131	5.5186057	-83.398254	-426.55807	-40.5732	-9.2260904	9.2260904	-0.91099	332.07269	200.1315	131.94119	253.021	79.051704	207.13611	136.69107	68.190315	70.44503	0.60267377	0.39732623	0.76194459	0.23805542	0.62376738	0.41162997	169.29042	1.0611358	0.0000215	2.1659694	1.648772	0.010053856	151.875
0	S=C1N=NC(C(=N1)Nc1ccc(OC)cc1)=C1=CC=CC=C1	233	12	0.5	1	6	3.2967682	8.6238604	1094	32	6	35	59.419189	1.6976911	13	4	0.10810811	6	37	7	5	0.13513513	24	0	12.670786	9.1961527	7.0512228	4.2320509	0	309.37299	22	0	16	0	0	0	4	1	0	1	24	15.363597	10.828063	10.758351	6.1161566	0	0.46637034	5.5849624	112	1.5622249	1.657252	-1.657252	0.10103677	0.2099323	31.697208	59.64315	44.551136	26.509127	0	0	0	73.529427	36.764713	21.050619	0	5.6825762	0	2.6406472	0.97244591	0.46237171	0.027554084	0.027554084	0.53762829	0	293.74539	139.66798	8.3232231	8.3232231	162.40062	0	1.6569999	-1.658	1.6569999	-1.658	0.10078455	0.20989144	0.97244591	0.46237171	0.027554084	0.027554084	0.53762829	0	293.74539	139.66798	8.3232231	8.3232231	162.40062	0	0.10078455	0.20989144	16.84375	8.203125	4.5211182	12.321858	5.9040861	3.2157526	3.306787	44.930309	20.567692	8.8181696	4	0	0	1	11	55.909168	0	0	5.6825762	180.14342	48.718567	0	3.6865001	10.999887	20.623192	0	0	0	90.212517	0	158.78867	0	53.192204	9.1382704	0	61.111431	0	9.9605293	20.767498	158.78867	2.6124415	80.575897	90.43	0.77408862	302.0686	399.66095	3.8199999	6.7077518	-154.59804	-1022.6061	150.91843	-8.4917603	8.6796398	-6.0032301	114.97823	42.497341	0.78923225	55.15834	0.12339699	-6.1251717	-3.3008857	9.7181921	0.22819938	10.781843	54.369106	3.8640823	-156.33487	-1021.6454	109.76505	-8.7061396	9.6090603	-6.1869202	0.45322067	4824.6826	3.949055	6.1493082	-139.63173	-996.85175	135.82768	-8.84266	9.9481401	-6.67906	553.38135	355.0069	198.37447	539.56268	13.818665	588.2464	328.90485	156.63243	259.34155	0.64152306	0.35847697	0.97502869	0.024971323	1.0630037	0.59435481	317.60034	1.0912628	0.038428728	3.8626082	1.8102735	0.75719661	283.5
0	ClC=1C(=O)C(C#N)=C(C#N)C(=O)C=1NCc1ccccc1	233	11	0.45454547	0.83333331	6	3.1869113	8.4939537	936	35	6	29	51.523201	1.7766621	8	5	0.16666667	6	30	4	5	0.16666667	18	2	11.438675	8.0938578	6.2901988	4.2642369	0	297.70099	21	0	15	1	0	0	3	2	0	0	22	15.405413	9.6983061	10.095754	6.0412416	0	0.46827638	5.4594316	104	1.9733073	1.6408063	-1.6408063	0.13250126	0.17362557	21.723097	28.026482	58.15485	0	16.917038	0	0	2.2085397	90.856468	0	35.484978	0	27.270733	0	0.84254766	0.55522913	0.097172603	0.15745234	0.44477087	0.060279742	236.45442	155.82072	27.270733	44.187771	124.82146	16.917038	1.641	-1.64	1.641	-1.64	0.13223644	0.17378049	0.84254766	0.55522913	0.097172603	0.15745234	0.44477087	0.060279742	236.45442	155.82072	27.270733	44.187771	124.82146	16.917038	0.13223644	0.17378049	17.355371	8.0222225	3.8548484	11.895797	5.3847957	2.5460284	3.0503063	38.818344	13.061656	7.8994088	4	0	0	1	13	62.61882	0	0	5.6825762	180.6683	23.61659	0	1.9885679	18.01075	11.375222	47.724434	95.322205	3.185575	12.628504	0	88.215919	0	57.588223	7.4631701	47.724434	62.118713	18.01075	49.01757	0	106.6555	11.375222	39.148643	93.75	0.82778513	280.64218	359.63559	1.4630001	6.8799381	-158.80598	-934.18579	74.363991	-9.32973	9.32973	-2.53475	49.581783	10.825005	-1.0917867	35.108135	0.007793271	-4.786057	0.60619706	2.4116809	0.26989278	0.62297231	36.199924	6.4011579	-158.13329	-927.27954	69.558647	-9.64888	9.64888	-2.4167199	0.6047647	4289.7412	3.7959929	6.4333696	-142.54163	-913.01166	69.480568	-9.2906399	9.2906399	-2.58372	508.078	222.30841	285.76959	433.71027	74.367722	364.80811	468.66214	63.461178	103.85403	0.4375478	0.5624522	0.85362929	0.14637068	0.71801591	0.92242163	289.76401	1.1183227	0.068921223	3.5983267	1.3862875	0.94466335	266.20312
0	S=C(N)NN=C1c2ccccc2NC1=O	233	8	0.5	1	4	2.7874343	7.5078092	366	20	6	23	43.5126	1.8918521	8	3	0.125	6	24	3	4	0.16666667	15	0	8.466958	4.809401	4.6297355	2.3273504	0	220.256	15	0	9	0	0	0	4	1	0	1	16	10.836499	5.7151785	7.1815405	3.3164966	0	0.59002918	5	76	1.9276611	1.4685147	-1.4685147	0.18831995	0.21807511	15.375164	23.761095	48.622536	23.937576	0	12.949531	0	12.254904	36.764713	0	13.296394	0	13.566921	6.7880106	0.83935475	0.39876616	0.098182715	0.16064523	0.60123384	0.062462512	174.01239	82.670944	20.354931	33.304462	124.6459	12.949531	1.469	-1.469	1.469	-1.469	0.18856364	0.21783526	0.83935475	0.39876616	0.098182715	0.16064523	0.60123384	0.062462512	174.01239	82.670944	20.354931	33.304462	124.6459	12.949531	0.18856364	0.21783526	11.484375	4.8884296	2.5714285	8.9130468	3.7189734	1.924454	2.2098255	29.276344	11.503656	5.8120403	3	0	0	3	5	54.372471	0	0	32.846104	65.44252	39.515259	0	-0.052000001	50.785416	26.310802	23.862217	0	3.185575	16.663008	0	70.572739	0	47.948776	6.15308	23.862217	16.663008	17.888229	3.185575	53.664684	70.572739	8.3000526	45.192028	111.6	0.84753239	207.31685	259.87915	0.37900001	4.22294	-112.86475	-602.39081	70.96022	-8.6707497	8.6707497	-1.05117	47.597622	21.622782	0.51174366	21.281366	0.000125747	-2.8607376	-0.25734994	1.6159643	0.72305834	3.334734	20.769623	3.7354686	-114.54454	-604.2016	52.293049	-8.9946299	8.9946299	-1.06484	0.47820222	2159.6111	3.1312945	5.2793193	-100.4222	-582.8371	67.813332	-8.7955904	8.7955904	-1.4522901	408.70709	287.82321	120.88388	349.88434	58.822762	422.81232	177.57843	166.93933	245.23389	0.70422858	0.29577142	0.856076	0.143924	1.0345118	0.43448824	220.80499	1.1131947	0.000000581	3.1061108	1.5116426	0.002368427	197.85938
0	O=[N+]([O-])c1ccc(NN=C(C)C=C(C)C=Cc2ccccc2)c([N+](=O)[O-])c1	233	16	0.5	1	8	3.7984159	9.1813831	2238	37	12	45	75.364113	1.6747582	18	9	0.19565217	12	46	5	12	0.26086956	29	0	14.825487	11.350853	8.0114756	6.1367512	0	366.37698	27	0	19	0	0	0	4	4	0	0	28	19.81119	13.242276	12.863081	8.5705166	0	0.39086518	5.8073549	130	1.6794826	2.0153594	-2.0153594	0.14726752	0.12817927	37.847221	73.929771	6.6995511	8.6190128	0	13.399102	0	66.422241	85.784325	0	3.8753545	9.4210396	67.862099	0	0.75744313	0.62420487	0.20671694	0.24255686	0.37579513	0.035839919	283.17749	233.36507	77.283134	90.682236	140.49466	13.399102	2.0150001	-2.0139999	2.0150001	-2.0139999	0.14739454	0.12810327	0.78264254	0.62420487	0.18151754	0.21735746	0.37579513	0.035839919	292.59851	233.36507	67.862099	81.2612	140.49466	13.399102	0.14739454	0.12810327	23.280613	11.869978	8.0995131	16.069223	8.0660925	5.4401374	4.8005872	53.050274	22.849726	10.052632	1	0	0	1	17	9.4210396	0	0	9.4210396	245.18349	94.660301	0	4.9505	0	34.816208	0	101.87002	3.185575	19.848583	0	176.43184	17.643185	74.922272	10.57155	14.171232	16.663008	101.87002	6.37115	26.158472	176.43184	20.399931	66.652031	116.03	0.77006245	373.85971	475.7757	5.0939999	8.4317532	-207.3231	-1411.6039	116.79379	-9.0068598	9.0068598	-1.59583	86.868202	16.465149	-10.09362	54.139118	0.035137609	-9.5768461	1.990765	5.5999546	2.4107718	8.6380806	64.232742	7.1360936	-207.75931	-1401.9219	136.15578	-9.54986	9.54986	-1.63061	1.0771004	10482.994	5.3490734	7.9559503	-188.37701	-1381.5624	88.095749	-9.1175098	9.1175098	-1.63529	646.69098	326.90564	319.78537	485.46976	161.22125	658.7149	644.04773	7.1202803	14.66715	0.50550514	0.49449483	0.75069821	0.24930182	1.018593	0.99591261	386.22882	1.0815058	0.024419423	4.862474	1.9446568	0.75984496	338.76562
0	O=[N+]([O-])c1cc2[N+]([O-])=C(c3ccccc3)C(=O)c2cc1C=Cc1ccccc1	233	14	0.5	1	7	3.5050254	9.3295612	2038	47	18	42	65.066864	1.5492111	14	4	0.088888891	18	45	4	5	0.11111111	23	0	14.610324	12.082904	8.5594187	7.1367512	0	370.36398	28	0	22	0	0	0	2	4	0	0	31	19.672998	14.518297	13.558551	10.249149	0	0.39893496	5.9541965	150	1.4297318	2.2850022	-2.2850022	0.12450598	0.24036388	0	80.415421	2.2085397	0	6.6995511	21.857622	0	51.228157	110.29414	0	0	0	47.497971	16.965525	0.72411096	0.67024899	0.19119163	0.27588907	0.32975101	0.084697433	244.14626	225.98578	64.463493	93.020668	111.18114	28.557173	2.286	-2.286	2.286	-2.286	0.12423447	0.24015749	0.72411096	0.67024899	0.19119163	0.27588907	0.32975101	0.084697433	244.14626	225.98578	64.463493	93.020668	111.18114	28.557173	0.12423447	0.24015749	21.240376	9.4276857	4.54179	14.008418	6.1128278	2.909307	3.0582516	53.4631	19.136898	10.370447	2	0	0	0	19	30.532444	0	0	0	234.18112	62.48822	0	4.5925999	0	19.576561	0	77.771149	36.604515	0	0	211.71822	35.286369	5.513495	10.66353	34.994419	0	77.771149	12.7423	5.513495	211.71822	43.730728	0	91.639999	0.771963	337.16693	479.7691	5.6230001	3.8910837	-203.64845	-1433.3799	120.9412	-8.9788303	8.9788303	-2.2439401	95.734764	26.350368	-7.2432837	48.215145	0.041514397	-8.9811687	0.57762724	4.6095314	0.38337222	15.94058	55.458427	3.8068912	-203.99065	-1419.6226	114.14636	-9.0597696	9.0597696	-2.2112601	1.6305801	8267.0635	4.7245588	3.9344852	-187.0755	-1403.949	78.326118	-9.0840902	9.0840902	-2.2718501	621.45618	296.87146	324.58472	466.57632	154.87985	678.64819	742.00067	27.713242	63.35247	0.47770298	0.52229702	0.75077909	0.24922088	1.092029	1.193971	375.30536	1.0851667	0.009618063	4.9020352	1.8401219	0.48075101	341.29688
0	Sc1[nH0][nH0]c([nH0]1N=Cc1ccccc1)C(F)(F)F	233	9	0.44444445	0.80000001	5	3.0297318	8.0367422	629	24	11	25	50.470753	2.0188301	7	4	0.15384616	11	26	1	5	0.1923077	14	0	9.7284899	5.4641018	5.2397518	2.4493587	1	272.254	18	0	10	0	3	0	4	0	0	1	19	13.173362	6.4746914	8.4821815	3.5134201	0	0.52150291	5.2479277	92	1.8613783	1.4832824	-1.4832824	0.30618083	0.1235504	0	42.33823	7.7810974	0	13.166624	11.190562	9.0455017	2.2085397	61.274521	45.205067	45.146946	0	0	0	0.85927242	0.64811659	0	0.14072758	0.35188338	0.14072758	203.95441	153.83507	0	33.402691	83.522018	33.402691	1.483	-1.483	1.483	-1.483	0.30613622	0.12339852	0.85927242	0.64811659	0	0.14072758	0.35188338	0.14072758	203.95441	153.83507	0	33.402691	83.522018	33.402691	0.30613622	0.12339852	14.409972	5.9698215	3.75	10.925925	4.4464226	2.7563243	2.6989601	31.23855	16.84145	6.2975154	3	0	0	0	12	28.263119	0	0	0	177.70644	24.357187	0	2.5513	0	35.102585	17.214357	0	5.513495	63.463196	7.7595162	88.215919	0	44.880341	6.1827998	0	96.645935	8.4525948	5.513495	0	88.215919	0	63.321468	81.870003	0.94508702	237.35709	288.07294	3.43876	5.8195224	-166.99388	-883.84802	1.01843	-9.1116505	9.1116505	-1.19612	41.570778	4.4811568	5.0883303	26.093533	0.086053744	-2.832799	0.37307802	1.4785329	0.70909917	9.058423	21.005203	6.5307837	-167.8824	-881.65991	-44.618889	-9.8231497	9.8231497	-1.25011	0.36411542	2815.864	3.2160196	6.1328983	-149.44427	-843.73877	-26.43524	-9.4651098	9.4651098	-1.54512	445.98434	165.77126	280.2131	421.20404	24.780327	245.83878	415.55603	114.44185	169.71725	0.37169746	0.62830251	0.94443679	0.055563219	0.55122733	0.93177265	249.15799	1.2855434	0.09761817	2.9613879	1.5782207	0.92525327	211.78125
0	ClCCN(CN1C(=S)SC(=Cc2ccccc2O)C1=O)CCCl	233	12	0.5	1	6	3.3720694	8.7521982	1267	33	6	39	75.527328	1.9365982	16	8	0.2	6	40	3	9	0.22499999	31	0	15.389451	8.9222851	9.2352409	3.6547005	1	391.34299	23	0	15	2	0	0	2	2	0	2	24	16.819626	9.957819	11.06208	4.7996597	0	0.43892586	5.5849624	112	1.9034975	1.7708565	-1.7708565	0.15036786	0.20286489	95.39299	60.184158	31.384512	0	10.324173	12.949531	0	24.509808	56.52533	59.163895	0	0	13.566921	7.7675405	0.88001102	0.4344998	0.057386357	0.11998898	0.5655002	0.062602617	327.16071	161.53349	21.334461	44.608166	210.23537	23.273705	1.768	-1.77	1.768	-1.77	0.15045249	0.20282486	0.88001102	0.4344998	0.057386357	0.11998898	0.5655002	0.062602617	327.16071	161.53349	21.334461	44.608166	210.23537	23.273705	0.15045249	0.20282486	19.326389	9.4746094	5.2349792	20.09411	9.8688784	5.4602981	8.622015	51.032688	26.669312	9.974947	4	0	0	1	15	44.951431	0	0	0	265.98904	32.059727	13.566921	2.8745	25.385227	11.507411	23.862217	93.256783	3.185575	1.5507339	0	70.572739	17.643185	160.95229	10.10008	23.862217	31.633854	0	9.9797373	0	70.572739	116.15875	155.70886	75.870003	0.88281518	371.76886	443.28983	3.3510001	4.3356638	-187.79042	-1250.9028	-12.95423	-8.89429	8.89429	-1.28645	46.337158	9.5375834	-0.17730074	35.074169	0.029526124	-1.9921575	0.58693129	3.7436731	0.39769569	-2.6347237	35.251469	5.2926154	-189.46075	-1244.6387	-32.21661	-9.3500204	9.3500204	-1.11615	0.68684757	7077.1636	4.252564	4.3314996	-170.84648	-1218.2472	-10.34533	-9.23701	9.23701	-1.77967	608.05719	324.19577	283.86142	537.14868	70.908508	573.1781	502.43472	40.334328	70.74337	0.53316659	0.46683344	0.88338512	0.11661487	0.94263846	0.8262952	377.49515	1.1552027	0.070093922	4.0359826	1.5638189	1.0685368	338.76562
0	N(=Nc1ccc(N=Nc2ccc(N=Nc3ccccc3)cc2)cc1)c1ccccc1	233	21	0.47619048	0.90909094	11	4.1459107	9.4445515	3375	39	24	48	67.470673	1.4056391	18	6	0.11764706	24	51	3	9	0.17647059	24	0	16.075586	13.392304	9.4057426	7.4641018	0	390.44998	30	0	24	0	0	0	6	0	0	0	33	20.434664	16.192024	14.848469	10.898979	0	0.37824166	6.044394	150	1.0208857	1.655972	-1.655972	0.052112624	0.090164885	0	116.97426	0	0	0	0	0	147.05885	73.529427	56.526237	0	0	0	0	1	0.70317787	0	0	0.2968221	0	394.08878	277.1145	0	0	116.97426	0	1.656	-1.654	1.656	-1.654	0.051932368	0.090084642	1	0.70317787	0	0	0.2968221	0	394.08878	277.1145	0	0	116.97426	0	0.051932368	0.090084642	23.168043	12.888889	8.1384087	14.675838	8.0231228	5.0035329	3.9248681	60.842274	23.637726	11.832234	6	0	0	0	18	56.526237	0	0	0	284.55292	40.197308	0	8.9328003	0	0	0	0	0	99.978043	0	317.57733	0	16.540485	11.8296	0	99.978043	0	0	16.540485	317.57733	0	0	74.160004	0.71540868	394.08878	545.77197	7.9239998	0.61101311	-197.55219	-1381.725	263.02225	-8.9032497	8.9032497	-0.76195002	84.542389	2.0534475	-2.8556385	59.022678	0.076427378	0.90186483	-0.16610357	5.9122186	0.45130935	17.643719	61.878319	0.54630852	-197.77354	-1383.7422	204.42126	-8.9779501	8.9779501	-0.68971997	0.03371986	17536.115	6.701685	0.15217096	-177.29106	-1351.4221	230.68349	-8.98417	8.98417	-0.73479998	749.48737	388.69794	360.78943	749.48737	0	643.68378	596.74573	27.908495	46.938046	0.5186184	0.48138162	1	0	0.85883206	0.79620516	433.71848	1.008182	0.011035745	7.0168076	1.3050489	0.73712373	387.28125
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCC[nH0]1c[nH0]c2c1[nH0]c[nH0]c2N	233.5	14	0.5	1	7	3.7094581	9.2914953	2363	43	15	42	78.961365	1.8800324	14	9	0.20454545	16	44	3	9	0.20454545	25	0	14.309945	8.5080719	7.9993644	3.4820509	0	386.328	28	0	15	0	0	0	8	5	0	0	30	20.258783	9.6983061	13.363081	4.4494896	0	0.38983503	5.9068904	144	1.4075137	2.9389894	-2.9389894	0.094696201	0.11974211	76.486771	56.552597	64.895836	19.809576	0	26.348633	0	8.701313	0	0	0	17.047728	88.080139	0.13689101	0.6324259	0.31828809	0.29398677	0.3675741	0.68171191	0.073587306	226.44609	113.96607	105.26476	131.61339	244.09341	26.348633	2.9360001	-2.938	2.9360001	-2.938	0.09468665	0.1198094	0.6324259	0.31828809	0.29398677	0.3675741	0.68171191	0.073587306	226.44609	113.96607	105.26476	131.61339	244.09341	26.348633	0.09468665	0.1198094	22.68	10.346939	5.7956104	15.823056	7.1142836	3.9437106	4.0203466	48.545101	24.714897	9.3224545	4	0	0	2	11	30.614649	0	0	23.425066	163.67863	123.2914	0	1.3114001	50.90794	71.685699	0	120.30959	27.047791	0	0	90.360062	18.868406	26.280993	9.6641397	38.033447	52.25568	119.88077	3.185575	11.700862	156.70578	23.698362	0	190.36	0.87555337	358.05948	441.23865	0.97406	3.5666032	-232.53815	-1550.6268	91.842262	-8.8584404	8.8584404	-2.1098001	54.590382	13.555081	-12.153215	37.576797	0.037171725	-12.50384	2.1062601	3.9020343	0.85907757	-2.5869615	49.730011	4.0356898	-233.1017	-1534.0376	80.82476	-9.2055702	9.2055702	-2.1557901	0.95311439	10524.803	5.2195001	4.1772742	-206.09691	-1507.4574	29.558041	-8.9158201	8.9158201	-2.16117	624.19775	389.85129	234.34647	368.17111	256.02664	1144.6034	688.50995	155.50482	456.09344	0.62456375	0.37543625	0.58983088	0.41016909	1.8337191	1.1030318	373.71814	1.2065091	0.073655263	4.6091986	1.6499176	1.2509136	320.20312
0	O=C(OC1CCC2(C)C(CCC3=C4CCC(C(C)CCC(=O)OC)C4(C)C(OC(=O)C)CC32)C1)C	233.5	17	0.47058824	0.8888889	9	3.6956301	9.9769039	3584	67	0	79	101.39246	1.2834489	44	15	0.18292683	0	82	4	15	0.18292683	78	0	22.484659	20.03517	13.638657	11.534259	1	488.66498	35	0	29	0	0	0	0	6	0	0	38	25.543242	20.421921	16.500111	12.019711	0	0.33549348	6.2479277	192	1.5653876	2.4763148	-2.4763148	0.10576777	0.1286274	237.54437	31.136787	0	0	0	44.125496	0	78.311821	60.66011	0	0	0	40.700764	7.5112681	0.81532151	0.37437496	0.096425869	0.18467852	0.62562507	0.088252649	407.65311	187.18396	48.212032	92.337532	312.80667	44.125496	2.474	-2.4749999	2.474	-2.4749999	0.10590138	0.12888889	0.81532151	0.37437496	0.096425869	0.18467852	0.62562507	0.088252649	407.65311	187.18396	48.212032	92.337532	312.80667	44.125496	0.10590138	0.12888889	28.01939	11.00654	5.3065081	25.273737	9.8967657	4.7606015	7.1465211	85.190895	56.723106	13.491764	3	0	0	0	26	40.700764	0	0	0	370.95389	51.636765	0	5.7721	0	23.236393	117.52361	0	17.643185	41.755016	0	0	188.68405	166.63008	13.2168	104.58631	0	17.643185	19.308449	0	188.68405	23.236393	202.01395	78.900002	0.70172495	499.99063	696.37683	4.9569998	5.7856221	-270.78558	-2722.4897	-299.20187	-9.3586302	9.3586302	0.84895003	101.32947	33.641312	-4.9241891	55.652306	0.12541097	-6.0568261	0.63336939	13.458062	0.73104262	-2.1809936	60.576492	5.0706644	-271.6734	-2672.752	-220.01859	-9.7866898	9.7866898	0.38245001	1.0550274	10607.025	4.6589837	5.5190015	-254.96329	-2694.9668	-288.23325	-9.4664698	9.4664698	0.72204	735.17896	558.04742	177.13158	596.81543	138.36353	1380.6093	438.40063	380.91583	942.20868	0.75906336	0.24093667	0.81179613	0.18820386	1.8779227	0.59631824	527.89001	0.9799636	0.15922388	3.8544152	2.2207701	1.5380222	498.65625
0	O=C(O)C=Cc1ccc(OC)c(O)c1	233.5	9	0.44444445	0.80000001	5	2.9315512	7.2746582	335	17	6	24	35.600536	1.4833558	10	6	0.25	6	24	2	7	0.29166666	16	0	7.5976753	5.8867512	3.9124277	2.6487174	0	194.18599	14	0	10	0	0	0	0	4	0	0	14	10.552042	6.8449349	6.630229	3.7828231	0	0.59167278	4.8073549	64	2.2659676	1.4645679	-1.4645679	0.19393131	0.24393257	37.25256	34.123089	16.917038	0	20.648346	14.708499	0	38.973251	12.254904	0	0	0	13.566921	18.038837	0.67569989	0.40116492	0.15306678	0.32430011	0.59883511	0.17123331	139.52084	82.833916	31.605757	66.962601	123.64954	35.356846	1.464	-1.464	1.464	-1.464	0.19398907	0.24385247	0.67569989	0.40116492	0.15306678	0.32430011	0.59883511	0.17123331	139.52084	82.833916	31.605757	66.962601	123.64954	35.356846	0.19398907	0.24385247	12.071428	5.7777777	3.96	8.7816219	4.0894785	2.7442997	2.5651612	27.475929	13.80607	5.0969081	3	0	0	3	7	0	0	0	0	116.90944	34.129295	40.700764	1.4986	36.385113	7.7454643	23.862217	25.385227	3.185575	35.383869	0	70.572739	17.643185	10.486856	5.1328602	23.862217	36.385113	25.385227	13.672431	0	70.572739	25.388649	35.383869	66.760002	0.7780835	206.48344	249.5696	1.91	5.7972789	-117.03872	-590.61053	-125.34779	-9.0756502	9.0756502	-0.61532003	51.07737	15.170548	-0.63103074	25.976173	0.1124715	-7.7971916	0.35199535	1.8379357	0.31985664	7.6282473	26.607203	5.599792	-117.44001	-586.01422	-130.68736	-8.9345903	8.9345903	-0.57367998	0.85088408	1689.2656	2.9494431	5.6164346	-108.96862	-579.04401	-125.75834	-9.1402397	9.1402397	-0.63112003	382.99136	256.50259	126.48875	256.00443	126.98692	375.51981	185.17953	130.01384	190.34026	0.66973472	0.33026531	0.66843396	0.33156604	0.98049158	0.48350841	209.40724	1.0704482	0.084418043	2.7855136	1.2974136	0.80932492	181.40625
0	O=CNC1CC=CCC(NC=O)CC=CC1	233.5	11	0.45454547	0.83333331	6	3.0675805	7.6808467	484	20	0	34	50.895538	1.4969275	18	4	0.11764706	0	34	4	4	0.11764706	30	0	9.2637262	7.4472294	5.5587583	3.932653	0	222.28799	16	0	12	0	0	0	2	2	0	0	16	11.639982	8.2257681	7.8637033	4.6329932	0	0.54356444	5	68	2.262748	1.6642964	-1.6642964	0.12508593	0.21342471	40.415009	25.592316	8.5307722	17.238026	45.991791	0	0	34.805252	49.019615	0	0	0	27.133842	0.27378201	0.70522374	0.4467161	0.1100706	0.29477629	0.55328387	0.18470569	175.601	111.23249	27.407623	73.399414	137.76791	45.991791	1.666	-1.664	1.666	-1.664	0.12484994	0.21334134	0.70522374	0.4467161	0.1100706	0.29477629	0.55328387	0.18470569	175.601	111.23249	27.407623	73.399414	137.76791	45.991791	0.12484994	0.21334134	14.0625	9.0740738	6.3699999	11.198037	7.1068339	4.9270635	4.9739122	36.926273	22.913727	6.4101772	2	0	0	2	12	27.133842	0	0	11.365152	192.96603	0	0	0.90200001	36.0215	0	95.121155	0	0	0	0	70.572739	75.473625	0	6.2723398	47.724434	0	36.0215	7.9639373	0	146.04636	0	39.432785	58.200001	0.70282334	249.00041	316.27859	0.28	0.02433105	-123.09106	-769.83618	-47.423302	-9.4479303	9.4479303	1.09302	30.158321	19.406904	-0.50015783	20.190826	0.002315472	-5.5291009	0.27705732	3.7149782	0.27866814	-13.43376	20.690985	0.16442323	-123.45274	-757.33728	-26.42771	-9.7872696	9.7872696	0.74747002	0.005755914	2210.6997	3.1536021	0.45039871	-113.2021	-754.6394	-44.630459	-9.5340004	9.5340004	0.86119002	429.28146	314.0278	115.25368	323.17447	106.10701	523.17029	191.78214	198.77411	331.38818	0.73151952	0.26848045	0.75282651	0.24717352	1.2187116	0.44675148	259.73126	0.95109183	0.10784817	2.6544564	1.576421	0.87172997	233.71875
0	O.[nH0]1cccc2cc3[nH0]cccc3cc12	234	7	1	0	0	2.5695729	7.3165565	279	21	14	25	37.857574	1.514303	10	0	0	16	26	0	0	0	10	0	8.0132294	6.6188021	4.5289955	3.5653841	0	198.22499	15	0	12	0	0	0	2	1	0	0	16	9.3804693	7.9662552	6.932653	5.1161566	0	0.59002918	5	76	0.0000000397	1.1616322	-1.1616322	0.17667663	0.35335326	37.908909	47.52219	0	0	20.648346	0	0	49.019615	24.509808	0	0	0	11.365152	13.031324	0.77919781	0.48001635	0.11958744	0.22080216	0.51998365	0.10121473	158.96053	97.925903	24.396477	45.044823	106.07944	20.648346	1.16	-1.1619999	1.16	-1.1619999	0.17672414	0.35283992	0.77919781	0.48001635	0.11958744	0.22080216	0.51998365	0.10121473	158.96053	97.925903	24.396477	45.044823	106.07944	20.648346	0.17672414	0.35283992	11.484375	4.8884296	2.24	7.492074	3.08025	1.3714678	1.5384974	30.78993	11.65607	6.0822001	3	0	0	1	10	11.365152	0	0	0	139.86707	13.399102	24.630085	1.9583	39.770565	33.57106	0	0	0	0	0	149.72202	0	0	6.0657802	0	33.57106	0	39.770565	9.4342031	140.28783	0	0	25.780001	0.72073328	204.00534	275.03238	2.3840001	2.4241643	-104.39642	-557.70197	25.93968	-8.5703602	8.5703602	-0.97417003	43.259796	2.6845548	-0.86275315	36.50428	0.000061	-1.0765127	0.5540908	3.5163696	0.1348418	0.000438205	37.367035	2.3412614	-104.57082	-556.89227	11.6507	-8.4348297	8.4348297	-0.99014002	0.24891751	2187.6594	3.3220842	2.2210441	-95.099823	-542.59009	20.82373	-8.6583004	8.6583004	-1.1470799	434.88525	287.03006	147.85521	319.68564	115.19963	332.95486	171.80775	139.17485	161.14711	0.66001332	0.33998671	0.73510337	0.2648966	0.7656154	0.39506453	225.07236	0.97280884	0.003828563	3.6188049	1.3769107	0.22391492	203.76562
0	s1cccc1C=1N(N)C(=O)C(C#N)=C(C=1)C(F)(F)F	234	8	0.5	1	4	2.7856348	8.244216	635	31	5	25	53.023106	2.1209242	6	4	0.15384616	5	26	3	4	0.15384616	17	1	10.048065	5.809401	5.8022614	2.782692	1	285.24899	19	0	11	0	3	0	3	1	0	1	20	14.206742	6.9222851	8.8583908	3.9216683	0	0.5023343	5.321928	100	2.1997273	1.7593802	-1.7593802	0.23806243	0.15055566	4.2653861	21.704248	39.746071	19.760618	0	12.949531	9.0455017	12.254904	28.694408	14.230966	53.468395	10.389583	13.566921	0	0.80859631	0.55234545	0.099786945	0.1914037	0.44765458	0.091616757	194.125	132.60518	23.956503	45.951538	107.47136	21.995033	1.758	-1.761	1.758	-1.761	0.23833902	0.15048268	0.80859631	0.55234545	0.099786945	0.1914037	0.44765458	0.091616757	194.125	132.60518	23.956503	45.951538	107.47136	21.995033	0.23833902	0.15048268	15.39	5.7800002	3.0295858	11.2512	4.145493	2.1404872	2.4548302	32.033756	14.066242	6.4430861	3	0	0	1	13	31.30941	0	0	0	158.64325	19.649082	21.480953	2.1873839	32.774666	16.020092	23.862217	47.661102	1.3584013	6.37115	0	71.502312	0	76.158028	6.2023401	23.862217	78.94149	7.7595162	24.331297	35.531414	68.745567	5.2587838	31.277687	70.120003	0.96053261	240.07654	296.9696	1.43176	6.8271604	-176.90576	-950.01202	-59.608059	-9.56639	9.56639	-1.70035	36.92437	6.5483127	-2.1036842	20.630489	0.003860398	-6.138226	0.6381368	2.4345932	0.86939937	6.6689768	22.734175	6.6373596	-177.75842	-947.30823	-68.066643	-9.6889095	9.6889095	-1.87534	0.7311371	2940.6594	3.2107782	7.0494285	-159.60857	-911.92206	-65.085541	-9.6034698	9.6034698	-1.90898	444.64737	207.28131	237.36606	389.30887	55.338509	364.40054	418.00165	30.084755	53.601097	0.4661701	0.53382993	0.8755452	0.12445482	0.81952703	0.94007444	248.72354	1.2757467	0.072837345	2.8064172	1.6677486	0.75740695	223.59375
0	O=C1Nc2ccccc2C1=NC1C(N=C2c3ccccc3NC2=O)C2(C)CCC1C2(C)C	234	13	0.46153846	0.85714287	7	3.3967075	9.7476387	2642	61	12	58	85.340034	1.4713799	26	5	0.079365082	12	63	4	7	0.11111111	47	0	18.47599	15.765066	11.282379	8.9105196	0	426.51999	32	0	26	0	0	0	4	2	0	0	37	22.250347	17.421921	15.309499	10.888812	0	0.37432221	6.2094536	192	1.2689191	2.4362135	-2.4362135	0.11283278	0.13147205	64.132484	62.344883	13.399102	17.238026	0	25.899061	0	41.912434	129.77246	0	0	0	38.498993	0.27378201	0.83563769	0.53487438	0.098540306	0.16436231	0.46512565	0.065821998	328.79938	210.45767	38.772778	64.671837	183.01355	25.899061	2.441	-2.437	2.441	-2.437	0.11265875	0.13130899	0.83563769	0.53487438	0.098540306	0.16436231	0.46512565	0.065821998	328.79938	210.45767	38.772778	64.671837	183.01355	25.899061	0.11265875	0.13130899	22.463112	8.0149384	3.2950385	17.033478	6.0197005	2.4580915	3.2042634	69.100616	34.299381	12.127582	4	0	0	2	20	38.498993	0	0	11.365152	266.33502	52.697266	0	4.0625	0	52.052563	55.68837	0	10.781946	33.57106	0	141.14548	37.736813	105.49154	12.54054	47.724434	33.57106	4.4107962	14.335087	41.534996	178.88228	16.031063	99.978043	82.919998	0.73021281	393.47122	584.1037	3.2939999	2.1771147	-223.15227	-1996.9075	219.06995	-8.3000603	8.3000603	-0.62224001	316.81641	184.63899	3.3576319	83.444214	0.00977586	-2.9548533	-1.7677786	38.585583	0.81164217	11.920092	80.083687	2.3501797	-223.55894	-1980.0366	215.81963	-8.79986	8.79986	-0.75402999	0.58585763	7483.4346	4.1887145	1.8283317	-204.25096	-1961.6687	162.66206	-8.5665302	8.5665302	-0.79553998	666.44989	418.75427	247.69562	574.62817	91.821709	1022.1791	603.63422	171.05864	418.54492	0.62833571	0.37166429	0.86222261	0.13777736	1.5337675	0.90574586	436.83459	1.0401341	0.11276056	3.5725586	2.4144249	1.1996595	410.0625
0	Clc1ccc(cc1)C=NC=1N=NC(N=1)C(F)(F)F	234	11	0.45454547	0.83333331	6	3.2664323	7.9920931	695	22	6	23	46.458115	2.0199182	5	3	0.125	6	24	4	4	0.16666667	14	0	9.4433928	5.3867512	5.0701685	2.3600423	0	273.625	18	0	10	1	3	0	4	0	0	0	19	13.173362	6.3449349	8.4485083	3.3299165	0	0.52150291	5.2479277	92	1.6731522	1.3041952	-1.3041952	0.36808214	0.16619135	21.265661	21.326929	11.190562	0	0	15.681574	9.0455017	26.718348	72.93383	0	41.408482	5.6825762	0	0	0.8649981	0.65145826	0.025227474	0.13500193	0.34854171	0.10977445	194.84383	146.74324	5.6825762	30.409653	78.510231	24.727076	1.447	-1.449	1.447	-1.449	0.30545956	0.15044859	0.79009074	0.65145826	0.050454948	0.20990926	0.34854171	0.15945432	177.97069	146.74324	11.365152	47.282791	78.510231	35.917641	0.30545956	0.15044859	14.409972	5.9698215	4.2666669	10.834617	4.4067569	3.1067889	2.652529	29.184965	13.455035	5.9621868	4	0	0	0	12	30.207232	0	0	0	164.61513	26.872137	0	3.2992001	0	10.761308	17.214357	0	3.185575	66.897072	0	74.073341	0	84.028984	6.2739	0	111.77741	7.7595162	3.185575	3.5006065	70.572739	3.0017917	56.363003	49.439999	0.98419291	225.25348	278.01968	5.8787599	6.4072146	-173.55806	-815.50024	4.6749201	-10.4	9.3389597	-6.3640199	41.264809	15.005578	3.3154275	24.899874	0.001894253	-0.57790929	-0.54479825	1.8572081	0.26141694	0.04505166	21.584448	6.6742101	-172.08589	-814.92279	-39.61306	-10.52588	9.6828403	-6.6436501	0.27748284	5246.0708	4.3786397	7.3874955	-153.75111	-781.04315	-23.317881	-10.12827	9.3907299	-6.55479	447.19296	134.01378	313.1792	393.4968	53.696178	193.91794	453.79663	179.16541	259.87869	0.29967776	0.70032227	0.87992615	0.12007384	0.43363371	1.0147669	238.13943	1.2997848	0.007626087	3.754673	1.2351133	0.32788607	210.51562
0	s1c([nH0]c(C)c1N=Nc1ccc([N+](=O)[O-])cc1)CC#N	234	13	0.46153846	0.85714287	7	3.4433892	8.2996721	952	26	11	29	55.722935	1.9214804	9	6	0.2	11	30	2	7	0.23333333	16	1	11.293818	7.0165076	6.410008	3.2784741	0	287.30301	20	0	12	0	0	0	5	2	0	1	21	14.53517	8.1293917	9.5965557	4.4519253	0	0.48464775	5.3923173	98	1.6685778	1.3654209	-1.3654209	0.19866094	0.19471282	54.512352	72.165115	0	0	19.760618	6.6995511	0	43.257484	0	0	36.584568	0	39.613625	0	0.75761038	0.4382194	0.14532134	0.24238963	0.56178057	0.097068302	206.51952	119.45568	39.613625	66.073792	153.13763	26.460169	1.367	-1.364	1.367	-1.364	0.19824433	0.19501466	0.75761038	0.4382194	0.14532134	0.24238963	0.56178057	0.097068302	206.51952	119.45568	39.613625	66.073792	153.13763	26.460169	0.19824433	0.19501466	16.371881	7.8520408	4.7647057	11.492101	5.3993611	3.2272093	3.1025002	37.125137	16.674864	7.5314178	4	0	0	0	9	42.267143	0	0	0	152.53908	71.380928	0	3.8411739	0	23.871145	0	98.596107	3.6863215	52.19442	0	70.572739	0	71.046768	7.3440399	7.0856161	81.170898	50.935009	20.288067	6.443069	89.441139	0	64.603706	107.22	0.85410643	272.59332	336.37845	2.7119999	4.5562477	-152.82079	-870.42749	138.16251	-9.7926903	9.7926903	-1.9402601	35.185879	6.4989572	-3.3607757	21.74724	0.01591002	-7.2697611	0.14529522	2.6053023	0.1850684	4.1731749	25.108015	4.2762032	-154.55653	-871.4068	124.08512	-10.21305	10.21305	-1.8498	0.8632676	5317.4272	4.3021021	4.3341165	-136.11493	-840.4577	127.6819	-10.13109	10.13109	-1.8577	514.93378	309.53812	205.39568	375.74878	139.18501	423.13861	280.1597	104.14244	142.9789	0.60112214	0.39887783	0.72970307	0.27029693	0.82173401	0.54406935	289.23822	1.158188	0.027450161	3.985389	1.5374984	0.66030282	248.0625
0	S=C(N)NN=C(C)C(=O)Nc1ccc(OC)cc1	234	12	0.5	1	6	3.3306487	8.0009861	716	22	6	32	58.643284	1.8326026	14	9	0.28125	6	32	3	10	0.3125	23	0	10.875206	6.809401	5.486125	2.5713673	0	266.32501	18	0	11	0	0	0	4	2	0	1	18	13.543606	7.7151785	8.5240755	3.5436769	0	0.50325835	5.1699252	82	2.2211308	1.7616719	-1.7616719	0.15409325	0.19748895	57.659992	38.316223	55.32209	17.238026	0	12.949531	0	67.767296	0	0	13.296394	0	13.566921	9.2917662	0.87453681	0.36411834	0.080091201	0.12546316	0.63588166	0.045371961	249.60002	103.92238	22.858686	35.80822	181.48586	12.949531	1.76	-1.763	1.76	-1.763	0.15397727	0.19739081	0.87453681	0.36411834	0.080091201	0.12546316	0.63588166	0.045371961	249.60002	103.92238	22.858686	35.80822	181.48586	12.949531	0.15397727	0.19739081	16.055555	8.2268429	6.1440001	13.040895	6.5942788	4.8766756	4.7775168	37.599102	19.978897	7.1659632	3	0	0	3	6	54.372471	0	0	32.846104	128.30086	50.477531	0	0.61479998	61.785305	26.310802	23.862217	0	0	52.046875	0	70.572739	0	86.518219	7.4654799	23.862217	27.662895	17.888229	5.2434282	53.664684	70.572739	8.3000526	113.90191	120.83	0.79906696	285.40823	333.29498	0.64300001	4.8828125	-141.46063	-832.03088	16.3382	-8.5790501	8.5790501	-0.57990003	57.957836	14.721501	-1.5205286	33.131886	0.091431066	-2.0006866	1.5568355	2.258857	3.5320845	6.1973295	34.652412	4.4754267	-143.30418	-827.73505	7.7863402	-8.7306004	8.7306004	-0.47505999	0.19497459	4459.2192	4.0918851	6.3859625	-127.44998	-808.73163	19.96834	-8.6273298	8.6273298	-1.03583	506.27292	377.83847	128.43446	462.7713	43.501625	664.99573	226.42995	249.40401	438.56577	0.74631381	0.25368622	0.91407478	0.085925244	1.3135123	0.44724879	290.29599	1.0884291	0.035714921	3.7365494	1.8204701	0.70614779	244.6875
0	O=C1Nc2ccc(cc2CC1)CCC(=O)O	234	10	0.5	1	5	3.0522709	7.6614861	471	21	6	29	45.001293	1.5517688	13	4	0.13333334	6	30	2	4	0.13333334	22	0	8.8241882	7.0604777	5.2841024	4.1522474	0	219.23999	16	0	12	0	0	0	1	3	0	0	17	11.543606	7.8364987	7.6478672	5.0993195	0	0.56510133	5.0874629	80	1.7817881	1.4487264	-1.4487264	0.17939958	0.22865595	58.225266	12.796158	0	8.6190128	23.273705	14.708499	0	34.074608	24.509808	0	0	0	27.133842	7.9044313	0.65433329	0.44319412	0.16586532	0.34566671	0.55680585	0.17980139	138.22485	93.622688	35.038273	73.020477	117.62264	37.982204	1.449	-1.448	1.449	-1.448	0.17943409	0.22859116	0.65433329	0.44319412	0.16586532	0.34566671	0.55680585	0.17980139	138.22485	93.622688	35.038273	73.020477	117.62264	37.982204	0.17943409	0.22859116	12.456747	5.5576558	3.495199	9.3843403	4.1005316	2.5386178	2.4050488	33.294308	16.787691	5.9864283	3	0	0	3	9	13.566921	0	0	5.6825762	115.07654	34.357582	27.133842	1.5884399	0	31.014997	47.724434	25.385227	6.37115	37.736813	0	52.929554	37.736813	2.7567475	5.9349499	47.724434	0	25.385227	6.37115	20.767498	128.40317	13.004248	0	66.400002	0.75936234	211.24533	288.71591	0.95499998	2.5993435	-125.09528	-690.50366	-119.40857	-8.9617596	8.9617596	-0.19372	26.199707	3.9008644	-4.460454	22.183542	0.23546457	-8.8239708	0.21849802	2.3943348	0.31032631	-2.7329986	26.643997	2.6388454	-125.45068	-686.01666	-116.72887	-9.0076599	9.0076599	-0.37329	0.38385433	2856.9885	3.6098933	2.5605915	-115.63805	-676.32996	-124.16445	-8.8740597	8.8740597	-0.30355	429.42715	276.36444	153.06273	274.60837	154.81879	400.45209	221.63483	123.30172	178.81725	0.64356536	0.35643464	0.639476	0.36052397	0.93252617	0.51611739	238.27731	1.0693004	0.071780629	3.148392	1.362859	0.84351426	205.03125
0	O=C1Nc2cc(CC(=O)O)c(cc2CC1)C=CC(=O)O	234	10	0.5	1	5	3.0892906	8.363059	820	28	6	33	53.446682	1.6195964	13	6	0.17647059	6	34	4	7	0.20588236	24	0	10.549893	7.9307213	6.0391836	4.4795976	0	275.25998	20	0	14	0	0	0	1	5	0	0	21	14.698306	8.9911995	9.4523973	5.7491498	0	0.48464775	5.3923173	100	1.9770224	2.0040593	-2.0040593	0.14172518	0.16517563	53.248085	25.762857	0	8.6190128	33.597878	29.416998	0	52.091644	0	0	0	0	40.700764	15.671971	0.53923827	0.41860488	0.21756361	0.46076173	0.58139515	0.24319813	139.7216	108.46438	56.372734	119.38761	150.64484	63.014874	2.0039999	-2.0050001	2.0039999	-2.0050001	0.14171657	0.16508728	0.53923827	0.41860488	0.21756361	0.46076173	0.58139515	0.24319813	139.7216	108.46438	56.372734	119.38761	150.64484	63.014874	0.14171657	0.16508728	16.371881	7.3198571	4.7647057	11.918928	5.2320766	3.3601465	3.1180375	38.418308	17.745691	7.0786839	5	0	0	5	10	13.566921	0	0	5.6825762	117.28508	49.066082	54.267685	1.29614	0	38.760464	71.586647	50.770454	9.5567245	37.736813	0	52.929554	36.511589	2.7567475	7.1402302	71.586647	0	50.770454	9.5567245	20.767498	109.53477	38.392895	0	103.7	0.80633062	259.10922	341.3736	1.223	6.304791	-163.96222	-986.52747	-176.56821	-9.2278099	9.2278099	-0.64748001	44.376789	7.1348944	-5.3587728	26.192152	0.25801399	-14.714196	0.49984294	3.0222294	0.82577616	7.2696576	31.550924	6.0376525	-164.45349	-974.56305	-179.11502	-9.2517004	9.2517004	-0.73992002	0.95060933	3633.3528	3.6331408	6.0819473	-151.36343	-967.33533	-186.87115	-9.0686302	9.0686302	-0.66435999	475.79712	291.19113	184.606	236.0692	239.72792	583.547	370.13504	106.58511	213.41196	0.6120069	0.3879931	0.49615517	0.50384486	1.2264618	0.77792621	276.04651	1.1153301	0.058884073	3.0552721	1.8506652	0.74139363	246.79688
0	FC(F)(F)C1(O)NC(O)(C(C(=O)OCC)C(c2ccccc2)C1C(=O)OCC)C(F)(F)F	234	10	0.5	1	5	3.0030038	9.807025	2318	64	6	53	99.610947	1.8794518	21	13	0.24074075	6	54	2	13	0.24074075	46	0	16.828222	11.533015	9.409893	5.9349394	1	473.366	32	0	19	0	6	0	1	6	0	0	33	24.53517	12.413849	14.653031	6.9747272	0	0.3448742	6.044394	170	2.7981346	3.5611615	-3.5611615	0.12155654	0.10290391	38.388474	68.291061	8.6190128	0	20.648346	29.416998	18.091003	39.703896	61.274521	0	71.451813	0.13689101	27.133842	20.542593	0.71273196	0.54556453	0.11843822	0.28726807	0.45443547	0.16882984	287.72879	220.24356	47.813324	115.96967	183.4549	68.156349	3.5569999	-3.556	3.5569999	-3.556	0.1217318	0.10292464	0.71273196	0.54556453	0.11843822	0.28726807	0.45443547	0.16882984	287.72879	220.24356	47.813324	115.96967	183.4549	68.156349	0.1217318	0.10292464	28.23875	10.318048	5.3265305	23.80677	8.6483574	4.4463482	6.4340458	56.696651	36.583347	9.8795233	5	0	0	3	23	27.133842	0	0	0	280.3533	34.424511	32.816418	2.2337999	68.781204	31.00996	69.724205	41.852516	12.007167	0	4.4107962	88.215919	0	156.4127	9.4574299	69.724205	140.53113	42.351376	7.5963712	0	88.215919	57.343445	66.652031	105.09	0.93105555	403.69846	508.41861	3.1295199	7.1184416	-336.6752	-2688.2703	-525.91614	-10.09574	10.09574	-0.18235999	85.150932	20.399452	1.9903729	48.595722	0.019385714	-9.2952433	0.92893016	9.5140486	4.1427646	5.693397	46.60535	8.358532	-335.79047	-2632.2605	-473.98117	-10.02532	10.02532	-0.54183	1.0180228	5962.3115	3.5490229	7.3690081	-309.74792	-2618.2871	-524.44519	-10.25584	10.25584	-0.37689999	617.36517	315.70581	301.65933	533.68408	83.681084	1122.9656	1072.7007	14.046453	50.264889	0.51137614	0.48862386	0.86445451	0.13554552	1.8189648	1.7375464	409.44595	1.2897158	0.42081568	2.5940616	2.3854342	1.6827757	367.03125
0	O=[N+]([O-])c1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1	234	12	0.5	1	6	3.4398596	8.5998955	1191	30	12	32	59.065361	1.8457925	10	6	0.18181819	12	33	3	6	0.18181819	18	0	11.054471	7.1188021	6.0243688	3.6427345	0	302.246	22	0	13	0	0	0	4	5	0	0	23	16.11252	8.5436058	10.452397	5.2659864	0	0.4530769	5.523562	108	1.744241	2.0780954	-2.0780954	0.15633136	0.14810342	62.418716	42.179157	0	17.238026	0	13.399102	17.440542	24.509808	24.509808	0	0	13.566921	67.862099	0.27378201	0.60288197	0.46126801	0.28829706	0.39711803	0.53873199	0.10882098	170.85551	130.72241	81.702797	112.54244	152.67555	30.839645	2.0810001	-2.0769999	2.0810001	-2.0769999	0.15617491	0.1482908	0.60288197	0.46126801	0.28829706	0.39711803	0.53873199	0.10882098	170.85551	130.72241	81.702797	112.54244	152.67555	30.839645	0.15617491	0.1482908	18.340265	8.7408953	5.8641977	12.535757	5.8559422	3.8718035	3.3367577	37.957932	15.72207	7.4442353	1	0	0	2	10	13.566921	0	0	11.365152	134.52402	112.10085	0	3.1470001	0	55.02269	0	101.87002	0	0	0	141.14548	0	34.889206	7.88342	38.033447	0	101.87002	0	47.048492	141.14548	4.8299561	0	132.77	0.86397928	283.39795	349.83014	2.4389999	4.0635142	-183.18898	-1064.0735	39.009979	-9.6680002	9.6680002	-1.26517	62.14872	12.784862	-10.102275	40.856728	0.000516742	-16.838467	2.0349863	3.9522247	0.4344281	2.519402	50.959003	5.3405595	-183.60878	-1057.087	57.714329	-9.8473597	9.8473597	-1.21981	1.2310095	6572.1416	4.6630831	4.2317677	-165.00874	-1035.0807	2.9900301	-9.5223904	9.5223904	-1.327	511.3869	273.25739	238.1295	304.57034	206.81656	568.64862	494.59497	35.127895	74.053665	0.53434569	0.46565428	0.59557712	0.40442288	1.1119734	0.96716398	291.20837	1.178347	0.0000403	4.2230473	1.5841628	0.026801847	256.5
0	O=C1C(C)C2(O)CC(OC(=O)C)C3C1(C2O)C(O)CC1C(C)(C)CCC(OC(=O)C)C31C	234.2	9	0.44444445	0.80000001	5	2.9949741	9.7963352	2225	77	0	68	93.791077	1.3792804	36	13	0.18309858	0	71	3	13	0.18309858	68	0	19.752762	16.369879	11.619565	9.3875351	1	452.54398	32	0	24	0	0	0	0	8	0	0	35	24.016144	16.601931	14.645313	9.6255684	0	0.3597711	6.129283	190	1.9561912	2.9910817	-2.9910817	0.086695261	0.13062386	169.89287	36.681259	0	8.458519	30.972517	29.416998	0	26.103939	74.990707	0	0	0	40.700764	28.310133	0.709557	0.38180688	0.15489697	0.29044303	0.61819309	0.13554604	316.12729	170.10555	69.010895	129.40041	275.42215	60.389515	2.9909999	-2.9920001	2.9909999	-2.9920001	0.086593114	0.13068181	0.709557	0.38180688	0.15489697	0.29044303	0.61819309	0.13554604	316.12729	170.10555	69.010895	129.40041	275.42215	60.389515	0.086593114	0.13068181	25.103674	7.75	3.1517932	23.00156	7.0802727	2.8734889	5.0892911	72.660545	46.061451	11.38207	6	0	0	3	21	40.700764	0	0	0	280.14438	42.88303	40.700764	1.374	76.155678	21.178539	119.46102	0	13.232388	0	0	0	75.473625	199.95609	11.20114	93.586426	76.155678	13.232388	25.874598	0	75.473625	21.178539	199.95609	130.36	0.7605297	445.52771	595.0379	1.289	7.2027726	-265.78723	-2612.0845	-247.24162	-6.7629199	6.7629199	-1.94678	324.79852	165.45073	-3.3828099	90.12455	0.18719962	-6.8939338	2.8308089	27.661972	1.6355444	39.096718	93.396675	6.4670506	-266.71188	-2550.4124	-163.78656	-6.2679601	6.2679601	-2.5960901	1.5435165	5592.6938	3.5154436	9.6081572	-249.13031	-2583.1633	-238.7784	-7.9941702	7.9941702	-2.17219	603.91711	421.84659	182.0705	417.65967	186.25743	1261.7432	544.75494	239.77609	716.98822	0.69851738	0.30148259	0.69158447	0.30841556	2.0892656	0.90203595	441.09567	1.0516636	0.32549584	2.7200191	2.2741349	1.551832	430.3125
0	Clc1c(Cl)c(Cl)c2C(=O)c3cc(ccc3C(=O)c2c1Cl)C=NO	234.5	11	0.45454547	0.83333331	6	3.0756638	8.7798624	1058	47	12	28	51.63805	1.8442161	5	2	0.06666667	12	30	3	3	0.1	15	0	14.055899	7.809401	7.660943	4.5267091	0	389.021	23	0	15	4	0	0	1	3	0	0	25	16.886387	9.1792803	10.879116	6.2079082	0	0.45137304	5.643856	126	1.8740288	1.4533604	-1.4533604	0.1696846	0.19717187	4.4170794	56.303524	0	16.917038	10.324173	0	0	26.718348	130.58269	10.885262	0	0	38.299984	0	0.83486342	0.70126545	0.1300738	0.16513661	0.29873452	0.035062794	245.82394	206.48628	38.299984	48.624157	87.961815	10.324173	1.4529999	-1.4529999	1.4529999	-1.4529999	0.16999312	0.19752237	0.83486342	0.70126545	0.1300738	0.16513661	0.29873452	0.035062794	245.82394	206.48628	38.299984	48.624157	87.961815	10.324173	0.16999312	0.19752237	17.811199	6.7188368	2.8061225	16.330757	6.1349626	2.5542653	4.3560257	41.959965	9.0620346	8.8337831	4	0	0	1	17	38.019104	0	0	0	215.17447	16.917038	16.965525	4.9889002	0	11.375222	42.818459	0	63.652306	19.399862	0	66.931976	0	156.59457	9.1371803	47.724434	19.399862	25.604103	15.927875	14.002426	52.929554	11.375222	173.80893	66.730003	1.0071462	294.44809	386.26068	5.5320001	2.426311	-201.61407	-1179.1677	-11.39512	-9.9706202	9.9706202	-1.7966	85.006615	10.507862	-0.4955872	57.61462	0.095934846	-4.9912834	3.2298889	4.5911775	0.10747175	8.9671326	58.11021	3.3976524	-198.47273	-1164.7164	-25.11742	-10.0449	10.0449	-1.9054199	0.44055185	6089.874	3.9565589	1.960379	-180.44818	-1152.3263	-20.283979	-9.41187	9.41187	-1.68536	517.96661	178.82912	339.13751	431.32034	86.646294	259.83871	492.76682	160.3084	232.9281	0.34525219	0.65474778	0.83271837	0.16728161	0.50165141	0.95134854	307.74582	1.3442038	0.014353746	3.4800193	1.6388215	0.41693109	289.40625
0	O=C1OCC2(C)CCCC11C3C(OC(=O)C)CC4C(=C)C(=O)C3(C4OC(=O)C)C(OC(=O)C)CC21	234.5	9	0.44444445	0.80000001	5	3.0176036	10.065729	2788	81	0	67	95.687218	1.4281675	32	10	0.14084508	0	71	6	11	0.15492958	65	0	20.588083	16.913849	12.317498	9.4845991	1	488.53299	35	0	26	0	0	0	0	9	0	0	39	25.499271	17.670843	16.390278	10.145789	0	0.34185782	6.2854023	206	1.7648547	2.9452424	-2.9452424	0.091356374	0.10668411	162.87769	59.523781	0	8.458519	0	58.833996	0	37.013794	49.750259	0	0	0	67.834602	10.015024	0.69913864	0.36233965	0.17135882	0.30086136	0.63766032	0.12950253	317.62402	164.61368	77.849632	136.68362	289.69397	58.833996	2.9460001	-2.944	2.9460001	-2.944	0.091310248	0.10665761	0.69913864	0.36233965	0.17135882	0.30086136	0.63766032	0.12950253	317.62402	164.61368	77.849632	136.68362	289.69397	58.833996	0.091310248	0.10665761	26.60092	9.0395508	3.6251562	22.715477	7.6816964	3.0697744	4.9855256	74.315376	47.436623	12.206838	5	0	0	0	21	67.834602	0	0	0	282.35291	77.307541	0	2.2962	0	36.669468	182.71658	20.926258	13.232388	3.185575	0	0	94.342026	165.40485	11.8296	163.31064	0	13.232388	22.591522	0	94.342026	57.595726	165.40485	122.27	0.78515488	454.30765	622.21228	1.473	4.361012	-288.34497	-2856.1545	-239.94884	-9.71982	9.71982	0.070150003	222.03169	110.04741	-7.7289352	64.499886	0.41277143	-7.3513298	-0.20591059	27.279539	0.32707608	20.15608	72.197205	3.8225229	-289.27103	-2797.4746	-178.00928	-10.37565	10.37565	-0.057289999	0.66917908	6525.1318	3.6546662	4.1362648	-269.4342	-2809.8169	-246.73997	-10.01062	10.01062	-0.020129999	667.42859	466.66266	200.76591	512.45087	154.97774	1374.7882	591.05481	265.89676	783.7334	0.69919491	0.30080509	0.76779878	0.23220122	2.0598283	0.88557017	471.09567	1.0822469	0.40125751	2.710654	2.4309337	1.7170609	451.40625
0	O=[N+]([O-])c1ccc(cc1)CNC1=CC(=O)c2ccccc2C1=O	234.5	13	0.46153846	0.85714287	7	3.4699495	8.7181368	1304	37	12	35	57.018486	1.6290996	12	4	0.10810811	12	37	4	4	0.10810811	21	0	11.983466	9.4032593	6.9301782	5.3296213	1	308.293	23	0	17	0	0	0	2	4	0	0	25	16.396976	11.112519	11.058551	7.5075679	0	0.45137304	5.643856	120	1.4725231	1.7272693	-1.7272693	0.15697755	0.16627692	62.904888	49.116058	8.6190128	8.458519	8.458519	6.6995511	0	2.2085397	73.529427	0	0	0	61.201782	0	0.72844642	0.48698986	0.2176479	0.27155355	0.51301014	0.053905655	204.83644	136.93974	61.201782	76.359848	144.25655	15.158071	1.727	-1.727	1.727	-1.727	0.15691951	0.16618413	0.72844642	0.48698986	0.2176479	0.27155355	0.51301014	0.053905655	204.83644	136.93974	61.201782	76.359848	144.25655	15.158071	0.15691951	0.16618413	17.811199	7.9200001	4.1587901	11.987831	5.2253895	2.7024889	2.7235255	43.329517	16.950483	8.3472385	2	0	0	1	14	27.133842	0	0	5.6825762	173.22961	64.247192	0	2.9138999	18.01075	18.460838	0	50.935009	57.281158	2.7567475	0	158.78867	0	21.196325	8.3327103	54.810047	0	68.945755	12.313473	2.7567475	177.22824	11.375222	0	91.989998	0.79305965	281.19629	388.73874	3.099	3.6596634	-174.85983	-1087.2086	15.79245	-9.2677898	9.2677898	-1.48269	66.927994	11.469834	-0.34277263	49.683445	0.00200793	-12.609922	1.522894	3.6144383	0.2681517	0.6353755	50.026218	4.9029856	-175.1925	-1081.6194	26.88998	-9.6178904	9.6178904	-1.48572	1.1961858	6392.2593	4.5535002	4.6442084	-160.18002	-1062.7936	-5.6298199	-9.4208698	9.4208698	-1.58162	531.33746	296.94376	234.39372	378.24536	153.09213	512.8219	404.79794	62.550041	108.02393	0.55886096	0.44113907	0.71187401	0.28812599	0.96515286	0.76184714	305.53943	1.1072251	0.045531016	4.2360048	1.3960423	0.90387863	278.4375
0	O=C(C)c1cc(c(N)cc1N)C(=O)C	234.5	6	0.5	1	3	2.5049582	7.3390279	287	21	6	26	41.972603	1.6143309	12	6	0.23076923	6	26	2	6	0.23076923	18	0	8.1258974	6.1547008	4.1402993	3.1547005	0	192.218	14	0	10	0	0	0	2	2	0	0	14	10.878315	6.878315	6.430428	4.121027	0	0.59167278	4.8073549	68	2.6860769	1.2535487	-1.2535487	0.12893096	0.24063806	43.408497	8.5307722	34.476051	16.917038	0	0	0	62.005161	0	0	0	0	27.133842	13.302238	0.80349237	0.49783471	0.19650762	0.19650762	0.50216526	0	165.33752	102.44125	40.436081	40.436081	103.33236	0	1.2539999	-1.253	1.2539999	-1.253	0.1291866	0.24102154	0.80349237	0.49783471	0.19650762	0.19650762	0.50216526	0	165.33752	102.44125	40.436081	40.436081	103.33236	0	0.1291866	0.24102154	12.071428	4.6799998	2.75	8.6939182	3.2763867	1.8836561	2.0346169	29.405516	13.714484	5.3380766	2	0	0	2	6	27.133842	0	0	35.484978	94.850967	30.316141	0	1.2562	65.794373	11.375222	0	0	54.095581	0	0	35.286369	0	72.165527	5.5275798	47.724434	0	0	6.37115	5.513495	101.08074	11.375222	66.652031	86.18	0.74420315	205.77361	258.28699	0.338	3.914619	-108.43649	-588.7406	-57.661678	-8.5973797	8.5973797	-0.15933999	64.581383	12.745043	-1.6097124	27.923624	0.060993511	-1.4416826	1.233407	2.5174203	1.7757035	20.100893	29.533337	2.8442209	-108.70725	-583.40881	-44.348171	-9.03899	9.03899	-0.60614002	0.49971333	1457.2278	2.7533834	2.5253394	-98.953812	-574.17798	-61.404911	-8.6992998	8.6992998	-0.51159	389.61368	248.37054	141.24313	315.75455	73.859123	311.45667	176.97765	107.12742	134.47903	0.63747901	0.36252096	0.81042987	0.18957016	0.79939872	0.45423877	213.17287	1.0261889	0.047583364	2.5326114	1.8205405	0.55245399	187.3125
0	O=C(Nc1ccc2c(ccc(O)c2NC(=O)C)c1)C	235	10	0.5	1	5	3.0973814	8.1941423	712	28	10	33	53.104179	1.6092176	14	7	0.20588236	11	34	2	7	0.20588236	21	0	10.650461	8.3867512	5.7805724	4.1487174	0	258.27701	19	0	14	0	0	0	2	3	0	0	20	13.991199	9.5769854	8.9692345	5.6041903	0	0.5023343	5.321928	96	1.9695412	1.7670708	-1.7670708	0.12574905	0.20246184	71.995766	36.485001	0	17.238026	36.223236	0	0	38.973251	24.509808	0	0	0	27.133842	8.0413227	0.72602332	0.37858069	0.13497747	0.27397671	0.62141931	0.13899924	189.20184	98.658226	35.175163	71.398399	161.94202	36.223236	1.763	-1.767	1.763	-1.767	0.12592173	0.20260328	0.72602332	0.37858069	0.13497747	0.27397671	0.62141931	0.13899924	189.20184	98.658226	35.175163	71.398399	161.94202	36.223236	0.12592173	0.20260328	15.39	6.6352043	3.9861591	11.081227	4.6823483	2.7688935	2.7308509	38.5811	18.540897	7.1645093	3	0	0	3	9	27.133842	0	0	11.365152	142.27646	47.756683	13.566921	2.4621999	25.385227	46.53907	47.724434	0	0	0	0	93.361847	0	77.408951	7.42202	47.724434	25.385227	0	5.2434282	46.680923	88.215919	10.517568	66.652031	78.43	0.75506788	260.60025	342.05798	1.4349999	4.3416872	-145.70409	-885.00739	-69.502518	-8.1586504	8.1586504	-0.51002997	64.797279	11.575378	-9.3621845	42.759823	0.011089052	-3.6252964	0.99987596	6.1372218	3.8335094	3.3138909	52.122005	3.6699767	-146.08473	-883.89374	-78.929192	-8.3097801	8.3097801	-0.56099999	0.69082791	3506.0964	3.6844194	3.5647035	-133.57024	-864.69745	-87.290199	-8.1067305	8.1067305	-0.60766	481.90958	320.85736	161.05222	375.50336	106.40621	565.67151	284.57925	159.80515	281.09225	0.66580409	0.33419591	0.77919883	0.2208012	1.1738126	0.5905242	270.17911	1.0203536	0.007197698	3.6680179	1.8433448	0.31119186	253.125
0	O=[N+]([O-])c1cc2c([nH][nH0]c2[N+](=O)[O-])c([N+](=O)[O-])c1	235	7	0.42857143	0.75	4	2.7220643	8.0834665	553	29	9	21	40.712879	1.9387085	3	3	0.13636364	10	22	3	3	0.13636364	9	0	8.3930445	3.6547005	4.3681798	1.9047005	0	253.12999	18	0	7	0	0	0	5	6	0	0	19	13.447229	4.3009648	8.4135914	2.6329932	0	0.52150291	5.2479277	94	2.1824422	1.9468642	-1.9468642	0.20510764	0.18385695	12.254904	38.262783	2.2085397	6.6995511	8.6190128	6.6995511	17.890114	4.0280342	0	0	3.8753545	0	67.862099	33.931049	0.33276746	0.54216379	0.50310212	0.66723257	0.45783621	0.16413046	67.32917	109.69653	101.79314	135.00182	92.634453	33.208679	1.946	-1.946	1.946	-1.946	0.20503597	0.18396711	0.33276746	0.54216379	0.50310212	0.66723257	0.45783621	0.16413046	67.32917	109.69653	101.79314	135.00182	92.634453	33.208679	0.20503597	0.18396711	14.409972	5.5510206	2.8049672	9.4542484	3.5418303	1.7529359	1.860297	24.63238	7.7076211	5.0270085	1	0	0	1	6	9.4210396	0	0	9.4210396	45.90963	133.08237	0	1.2875	0	37.919857	16.663008	152.80502	0	0	0	40.003471	0	7.8414154	5.60569	21.256849	16.663008	169.46803	0	12.558517	35.286369	0	0	166.14	1.0724206	202.33099	236.03613	2.2160001	2.8245051	-168.36646	-877.69971	104.91095	-11.06378	11.06378	-2.66118	30.551907	8.8994665	-14.097963	16.966316	0.000126955	-27.910797	1.6144098	3.069479	0.93163395	0.002108191	31.06428	2.5614929	-168.80869	-872.22406	117.19789	-11.13268	11.13268	-2.78966	1.3366518	2412.9277	3.0874529	3.1640396	-149.10951	-846.07373	47.122311	-10.99872	10.99872	-2.71751	378.45398	142.04169	236.41229	104.2169	274.23706	276.41312	460.05832	94.370613	183.6452	0.37532088	0.62467909	0.27537537	0.72462463	0.73037446	1.2156255	207.49562	1.4528131	0.00000544	2.2402844	1.9439564	0.005223888	174.23438
0	s1c2ccccc2[nH0]c1C(C#N)=C1CCCC1	235	8	0.5	1	4	2.8620777	7.8820662	504	23	9	29	42.558929	1.4675493	12	2	0.064516127	10	31	1	3	0.096774191	19	1	10.257	8.1378279	6.6800222	4.7844572	0	240.33	17	0	14	0	0	0	2	0	0	1	19	11.664926	9.2507124	8.381341	6.0412416	0	0.56150466	5.2479277	90	1.6361402	0.9280476	-0.9280476	0.20093082	0.27835804	42.798702	25.969635	20.299505	19.760618	0	0	0	51.244759	38.973251	0	17.742489	0	5.6825762	0	0.97445709	0.51082075	0.025542935	0.025542935	0.48917925	0	216.78896	113.64307	5.6825762	5.6825762	108.82846	0	0.92799997	-0.92799997	0.92799997	-0.92799997	0.20043103	0.27801725	0.97445709	0.51082075	0.025542935	0.025542935	0.48917925	0	216.78896	113.64307	5.6825762	5.6825762	108.82846	0	0.20043103	0.27801725	12.055402	5.3254437	2.4197531	9.0822926	3.934726	1.760203	2.1021373	37.741516	17.378485	7.1967607	2	0	0	0	13	23.425066	0	0	0	175.12976	15.375164	0	4.1474838	0	16.78553	0	47.661102	0.92957383	3.185575	0	76.648239	75.473625	31.277687	7.0620999	0	47.844887	0	20.716896	6.0755024	146.04636	0	31.277687	36.68	0.7430315	222.47154	323.44522	3.178	2.8180583	-111.21352	-681.12018	83.285477	-8.99576	8.99576	-0.89484	31.839581	9.0190411	0.58247441	22.800716	0.005890152	-1.8519495	-1.1634055	3.1921465	0.1441011	-2.0148096	22.218243	3.0460191	-112.81622	-680.64508	68.141273	-9.2070303	9.2070303	-1.07291	0.36521524	2479.2646	3.2118664	3.7997417	-102.00832	-661.61127	90.926826	-9.3124104	9.3124104	-1.16475	462.95053	297.23541	165.7151	458.39001	4.5605145	275.83447	153.78362	131.52031	122.05086	0.64204574	0.35795423	0.99014902	0.009850976	0.59581846	0.33218154	257.68259	1.0414462	0.038738221	3.3781416	1.5389457	0.66488677	230.76562
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1[nH0]cccc1	235	13	0.46153846	0.85714287	7	3.4083242	9.2298851	1793	47	12	42	70.79882	1.6856862	15	5	0.11111111	12	45	5	6	0.13333334	28	0	14.301503	10.696153	8.1486769	4.9047008	0	361.36099	27	0	19	0	0	0	5	3	0	0	30	18.965891	12.560114	13.075387	6.9663267	0	0.41024774	5.9068904	146	1.459991	2.4410079	-2.4410079	0.11262062	0.14680164	54.989304	57.963623	26.509127	8.6190128	10.324173	25.899061	0	53.510628	49.019615	0	9.4210396	9.6948214	27.133842	7.7675405	0.7628898	0.45928317	0.13083753	0.23711021	0.54071683	0.10627268	260.03235	156.54749	44.596203	80.819435	184.30431	36.223236	2.4389999	-2.4400001	2.4389999	-2.4400001	0.11275113	0.14672132	0.7628898	0.45928317	0.13083753	0.23711021	0.54071683	0.10627268	260.03235	156.54749	44.596203	80.819435	184.30431	36.223236	0.11275113	0.14672132	20.280001	8.7885342	4.0247245	13.764723	5.8681297	2.6546652	2.9915991	51.347897	22.934105	9.768609	5	0	0	3	13	42.237457	0	0	15.103616	191.78355	58.947247	13.566921	1.8089	21.012543	48.070595	47.724434	25.385227	3.185575	55.931343	0	163.17444	0	5.0846677	10.09212	47.724434	33.448536	46.39777	9.5567245	28.338846	157.931	13.274315	32.897186	106.92	0.78453904	340.85178	460.60297	1.337	6.4313779	-200.84023	-1465.9167	51.245491	-8.3125401	8.3125401	-0.86309999	99.076416	28.289719	-1.305824	51.44017	0.025330836	-9.4728441	0.55905551	4.2171173	0.79146177	14.545022	52.745995	5.9884949	-201.25262	-1454.8024	10.85385	-8.4685898	8.4685898	-0.90551001	0.7970587	5709.2798	3.9748435	6.6897745	-180.91876	-1429.9325	9.2970505	-8.2122898	8.2122898	-0.93478	599.77618	369.02322	230.75296	474.96832	124.80785	900.04761	563.03723	138.27026	337.01041	0.61526823	0.38473177	0.79190928	0.20809071	1.5006392	0.93874556	357.49805	1.1211511	0.13828421	3.6203313	2.1968505	1.3462776	322.3125
0	S=C1NC(=O)C(=Cc2oc(cc2)c2ccccc2OC)C(=O)N1	235	12	0.5	1	6	3.3705504	8.7380953	1255	35	11	35	62.505356	1.7858673	12	4	0.10810811	11	37	4	5	0.13513513	22	0	12.89919	9.0414515	7.1066256	4.0653839	0	328.34799	23	0	16	0	0	0	2	4	0	1	25	16.396976	10.568549	11.079719	5.7828231	0	0.45137304	5.643856	120	1.5365119	2.2050164	-2.2050164	0.11883387	0.20649454	27.206198	64.279007	50.51009	17.238026	0	25.899061	0	61.274521	24.509808	0	0	0	27.133842	5.2812943	0.80775446	0.38967049	0.10686361	0.19224556	0.61032951	0.08538194	245.01764	118.19946	32.415134	58.314198	185.13239	25.899061	2.204	-2.2049999	2.204	-2.2049999	0.11887477	0.20634921	0.80775446	0.38967049	0.10686361	0.19224556	0.61032951	0.08538194	245.01764	118.19946	32.415134	58.314198	185.13239	25.899061	0.11887477	0.20634921	17.811199	7.9200001	4.1587901	13.222939	5.793788	3.0084293	3.330909	44.469517	21.326485	8.7439194	3	0	0	2	10	58.518353	0	0	11.365152	150.73497	69.448753	0	1.6415	47.021389	10.802089	47.724434	0	5.4488211	48.07679	0	114.4935	17.643185	50.435455	8.7557402	57.231777	10.999887	36.0215	13.877824	8.6343956	105.85911	28.445272	80.575897	112.66	0.82401651	303.33185	398.4726	1.251	6.4511318	-177.81714	-1160.2244	-25.97171	-8.7268295	8.7268295	-1.67724	56.923965	16.44842	-7.588973	29.127792	0.12592798	-6.9222069	0.6694904	2.9142036	0.59722537	7.6381307	36.716766	6.3495612	-179.72472	-1154.6973	-54.499371	-8.7208996	8.7208996	-1.5348001	0.22757792	5490.52	4.0892115	7.026526	-163.17502	-1132.8495	-37.23959	-8.8822403	8.8822403	-1.94388	543.66412	374.66354	169.00056	460.76544	82.898674	825.75848	372.64627	205.66298	453.11221	0.68914527	0.31085473	0.84751856	0.15248142	1.5188762	0.6854347	323.43433	1.1198653	0.020940321	3.804471	1.9062759	0.55053627	293.20312
0	O=C1Nc2cc3NCCCc3cc2CC1	235	8	0.5	1	4	2.6896031	7.5132847	342	23	6	29	42.558929	1.4675493	14	0	0	6	31	1	0	0	24	0	8.5984831	7.1902347	5.5230384	4.2153606	0	202.25699	15	0	12	0	0	0	2	1	0	0	17	10.250712	7.8364987	7.3264999	5.0244045	0	0.61261392	5.0874629	82	1.6866646	1.0890931	-1.0890931	0.2071005	0.29918486	77.946602	8.5307722	8.6190128	8.6190128	12.949531	0	0	42.775925	12.254904	0	0	0	13.703812	0.13689101	0.85560662	0.37120214	0.07459829	0.14439337	0.62879789	0.069795072	158.74623	68.871529	13.840703	26.790234	116.66493	12.949531	1.0880001	-1.089	1.0880001	-1.089	0.20772059	0.29935721	0.85560662	0.37120214	0.07459829	0.14439337	0.62879789	0.069795072	158.74623	68.871529	13.840703	26.790234	116.66493	12.949531	0.20772059	0.29935721	10.173011	4.1076388	1.96875	8.0401917	3.1870768	1.5045542	1.7083141	33.457104	17.582897	5.833972	1	0	0	2	9	13.566921	0	0	11.365152	119.56755	26.348633	0	1.92934	0	41.280285	23.862217	18.439579	6.37115	37.736813	0	35.286369	37.736813	5.513495	6.02034	23.862217	0	0	6.37115	41.534996	110.75999	23.698362	0	41.130001	0.71873754	185.53645	281.40591	1.1339999	4.3821959	-106.86501	-635.44476	-27.1635	-8.2684803	8.2684803	0.22685	38.249985	8.2019796	-2.9789171	26.873928	0.23945332	-2.8996649	0.12428087	2.220329	0.22789055	0.59001565	29.852844	3.3356702	-107.10975	-631.87274	-31.82078	-8.5428696	8.5428696	-0.063519999	0.62598741	1797.5892	2.981216	3.8780107	-97.864082	-620.10114	-34.806519	-8.3555098	8.3555098	0.044739999	409.04153	308.64163	100.3999	351.01831	58.023205	335.80209	109.33549	208.24173	226.4666	0.75454837	0.24545161	0.8581484	0.14185162	0.82094866	0.26729679	221.52348	1.0157288	0.042204566	2.91868	1.4891746	0.59960634	199.125
0	S=C1N=NC(N1[nH0]1cccc1)=C=1C=CC(F)=CC=1	235	9	0.44444445	0.80000001	5	2.92594	8.0526428	584	25	5	26	47.191883	1.8150724	8	1	0.035714287	5	28	6	2	0.071428575	17	0	10.010365	6.6188021	5.683547	3.0713673	0	259.28799	18	0	12	0	1	0	4	0	0	1	20	12.53517	7.9662552	8.7540197	4.4663267	0	0.53921634	5.321928	96	1.6714709	1.1549788	-1.1549788	0.16585951	0.23930612	33.491833	47.289711	40.405357	11.190562	0	0	0	73.529427	0	21.050619	0	11.908636	0	0	0.95014513	0.44580901	0.049854849	0.049854849	0.55419099	0	226.9575	106.48868	11.908636	11.908636	132.37746	0	1.154	-1.155	1.154	-1.155	0.16637781	0.23896104	0.95014513	0.44580901	0.049854849	0.049854849	0.55419099	0	226.9575	106.48868	11.908636	11.908636	132.37746	0	0.16637781	0.23896104	13.005	5.5510206	2.6592798	9.0904999	3.7903538	1.7844642	1.9142339	34.311344	15.048656	6.887454	3	0	0	0	11	50.226589	0	0	0	158.588	24.357187	0	2.8617001	3.0017917	2.0610921	0	0	0	46.735306	0	140.28783	0	60.152142	7.0030999	0	50.062698	3.0017917	13.409292	0	140.28783	0.28452146	45.192028	64.980003	0.83754355	238.86613	309.58151	3.651	4.193912	-136.46394	-786.37427	183.83315	-9.1044598	8.6721897	-5.7399902	73.429176	42.340496	0.38783965	26.898693	0.000353202	-6.1299267	-2.9128871	6.5356202	0.09461692	0.5669027	26.510853	3.7510474	-137.8654	-787.72778	121.23004	-9.4081297	8.95403	-5.8691101	0.71342522	2674.2939	3.2115402	4.8313084	-122.05994	-757.85809	145.13271	-9.4686804	9.2590704	-6.2774801	440.55472	256.46106	184.09364	404.04208	36.512611	295.95605	212.62816	72.367416	83.327904	0.58213216	0.41786784	0.91712129	0.082878724	0.67178053	0.48263738	255.74068	1.1195056	0.091912061	2.6023304	1.7538468	0.7889486	231.60938
0	O=C(N(Nc1ccccc1)c1ccc(cc1)c1ccc(N(Nc2ccccc2)C(=O)C)cc1)C	235	19	0.47368422	0.89999998	10	4.0026288	9.8482685	4065	52	24	60	87.596062	1.4599345	26	11	0.17460318	24	63	2	11	0.17460318	37	0	19.10323	16.392305	10.963991	8.7141018	1	450.54199	34	0	28	0	0	0	4	2	0	0	37	23.915638	19.346724	16.508039	12.387013	0	0.34317648	6.2094536	174	1.2188628	2.3362384	-2.3362384	0.10239584	0.11625843	76.486771	90.176048	0	17.238026	25.899061	0	0	102.45631	122.54904	0	7.7507091	0	27.133842	0	0.88708949	0.55332243	0.057769705	0.11291049	0.4466776	0.055140778	416.65692	259.88989	27.133842	53.032902	209.79991	25.899061	2.336	-2.336	2.336	-2.336	0.10231164	0.11643836	0.88708949	0.55332243	0.057769705	0.11291049	0.4466776	0.055140778	416.65692	259.88989	27.133842	53.032902	209.79991	25.899061	0.10231164	0.11643836	27.046019	13.5168	7.75	18.962456	9.3667707	5.3265157	5.2240281	72.620621	32.979382	13.50154	2	0	0	2	22	27.133842	0	0	18.842079	347.7869	52.697266	0	6.1135998	6.0035834	46.294025	47.724434	0	0	0	0	323.94846	0	77.679024	13.83274	47.724434	0	6.0035834	0	53.174599	317.57733	10.517568	66.652031	64.68	0.7032885	469.68982	640.62183	5.9439998	4.7500515	-234.45638	-1947.5414	122.77501	-8.4788303	8.4788303	-0.35563001	142.00024	25.24696	-2.5985088	84.465279	0.21093616	-1.1864059	2.4366031	8.8386002	0.70431066	20.801859	87.063789	4.6558633	-234.86787	-1937.3909	103.32196	-8.783	8.783	-0.25692999	0.90006316	14826.084	5.7364817	4.8413758	-214.69621	-1909.7146	79.735458	-8.5790701	8.5790701	-0.45155001	778.31659	470.51953	307.79703	711.64514	66.671402	1099.1337	719.01385	162.72252	380.11981	0.60453492	0.39546508	0.91433895	0.085661039	1.4121935	0.92380643	494.39972	0.98610467	0.047600035	5.5326715	2.0683486	1.2070868	456.89062
0	[S+2]([O-])([O-])(O)c1cc([N+](=O)[O-])cc(c1)C(=O)O.Nc1ccccc1	235	6	0.5	1	3	2.5500109	7.9532943	456	28	12	35	66.748154	1.9070902	12	6	0.17142858	12	35	2	6	0.17142858	21	0	12.30378	7.1188021	7.3579907	3.8927345	0	340.31198	23	0	13	0	0	0	2	7	0	1	23	17.620956	8.5436058	10.60808	5.5993195	0	0.42622864	5.523562	110	0.0000000146	2.4106345	-2.4106345	0.12629914	0.13584977	18.954454	62.93874	41.005714	0	10.324173	21.408051	4.1846013	24.509808	36.764713	0	0	32.016521	57.706848	14.418659	0.56802928	0.51017916	0.32119575	0.43197075	0.48982084	0.11077498	184.17343	165.41655	104.14204	140.05885	158.81573	35.916824	2.4119999	-2.4089999	2.4119999	-2.4089999	0.12603648	0.13574097	0.56802928	0.51017916	0.32119575	0.43197075	0.48982084	0.11077498	184.17343	165.41655	104.14204	140.05885	158.81573	35.916824	0.12603648	0.13574097	21.043478	9.4746094	7.6124568	16.592659	7.3843231	5.8808537	5.3271985	41.595516	21.148483	8.0332499	5	0	0	4	11	32.016521	0	0	17.742489	136.88913	73.55143	43.142105	1.2428	55.827938	63.002769	8.583149	76.320236	27.047791	1.5507339	0	141.14548	0	5.513495	8.0314703	79.119522	22.930752	77.870972	3.185575	5.513495	174.04266	7.7454643	8.583149	163.50999	0.90172398	324.23227	377.40152	1.822	2.6727126	-202.82521	-1220.2953	-148.97186	-8.3510799	8.3510799	-2.13662	49.379139	12.943712	-15.156832	23.093216	0.029540103	-10.650035	0.70556104	2.9931769	2.3250597	9.6139326	38.25005	5.7154827	-204.64186	-1199.2554	14.93642	-8.6524	8.6524	-2.6466601	0.68890411	6600.8291	4.4041348	5.1451006	-185.95865	-1187.9258	-165.30827	-8.4438	8.4438	-2.0922999	558.86218	276.89075	281.97144	306.03595	252.8262	667.86047	679.26917	5.0806842	11.408696	0.49545443	0.50454557	0.54760545	0.45239455	1.1950361	1.2154503	337.15927	1.2564883	0.026154455	4.2592711	1.7180281	0.68882376	270.84375
0	Brc1ccc2[nH0]c(sc2c1)NC(=O)COc1ccc(Cl)cc1	235.5	14	0.5	1	7	3.54952	8.5733042	1241	29	15	32	64.177361	2.0055425	10	5	0.14705883	16	34	1	5	0.14705883	17	0	14.334868	8.248559	8.3307638	3.9129546	0	397.67999	22	1	15	1	0	0	2	2	0	1	24	15.526733	9.6983061	10.597357	5.5075679	0	0.46637034	5.5849624	114	1.3512537	1.61755	-1.61755	0.15575773	0.20727105	6.7719545	66.713165	14.951293	8.6190128	19.760618	12.949531	0	89.968925	73.206795	0	0	5.6825762	13.566921	2.6406472	0.82657295	0.58782524	0.069529727	0.17342706	0.41217476	0.10389733	260.23114	185.06587	21.890144	54.600292	129.76558	32.710148	1.617	-1.617	1.617	-1.617	0.15584415	0.20717378	0.82657295	0.58782524	0.069529727	0.17342706	0.41217476	0.10389733	260.23114	185.06587	21.890144	54.600292	129.76558	32.710148	0.15584415	0.20717378	16.84375	7.7134986	4.75	15.518186	7.0774312	4.3453989	4.9922223	45.00193	19.77607	9.3411551	2	0	0	1	14	19.249496	0	0	5.6825762	236.64191	43.777981	0	4.8292999	10.999887	40.055065	23.862217	20.926258	0	0	0	132.94792	0	122.1246	9.3960695	23.862217	27.785418	0	5.2434282	27.957136	123.50229	26.185041	116.38042	51.220001	0.97436941	314.83145	408.1409	4.697	2.7552512	-174.86661	-1009.9296	21.706409	-9.0521498	9.0521498	-0.86894	55.824406	16.163586	-0.9488045	36.453117	0.0001403	-4.6044283	-0.37384206	3.3871708	0.38511392	0.19423229	37.401924	2.3806078	-175.51222	-1006.3219	-3.5727	-9.1073399	9.1073399	-0.93558002	0.42388594	13258.067	5.773953	2.7368574	-160.33423	-985.98102	20.497419	-9.1651201	9.1651201	-0.96965998	595.68744	261.99081	333.69662	500.18701	95.500443	423.63916	539.58746	71.705803	115.94828	0.43981257	0.56018746	0.83968025	0.16031972	0.71117693	0.90582311	335.63327	1.2436001	0.002078824	4.9487033	1.3381624	0.22563176	319.78125
0	O=CN1C(=O)NC(C)=C(C(=O)OC)C1c1ccccc1	235.5	8	0.5	1	4	2.7566948	8.4084282	723	34	6	34	56.367798	1.6578765	14	6	0.17142858	6	35	4	6	0.17142858	25	0	11.121658	8.5414515	5.9843616	3.4880338	0	274.276	20	0	14	0	0	0	2	4	0	0	21	14.698306	9.7067423	9.5957537	4.72718	0	0.48464775	5.3923173	100	2.250495	2.0043218	-2.0043218	0.16459328	0.15710682	44.493366	43.742973	4.2653861	8.6190128	22.995895	14.708499	17.440542	20.956217	61.274521	0	0	13.566921	27.133842	2.6406472	0.65055668	0.44554752	0.15378138	0.34944332	0.55445248	0.19566195	183.35147	125.57214	43.341408	98.486343	156.26567	55.144936	2.0050001	-2.0020001	2.0050001	-2.0020001	0.16458853	0.15734266	0.65055668	0.44554752	0.15378138	0.34944332	0.55445248	0.19566195	183.35147	125.57214	43.341408	98.486343	156.26567	55.144936	0.16458853	0.15734266	16.371881	7.3198571	3.4425001	11.918928	5.2320766	2.427706	3.1180375	39.383102	22.734898	7.3063331	3	0	0	1	11	40.700764	0	0	5.6825762	181.77547	41.352348	0	1.4518	18.01075	15.699734	78.440712	0	3.185575	41.326191	0	88.215919	3.9819686	57.188232	7.0444698	82.58654	3.1243138	18.01075	13.109866	0	88.215919	12.57542	88.426277	75.709999	0.77722037	281.83783	352.89346	1.534	5.4111772	-159.57312	-1039.9706	-95.942719	-9.5165796	9.5165796	-0.34773001	51.087505	8.1123924	-4.8440328	31.560705	0.17340444	-6.1291738	0.29679087	3.1569664	0.88553554	7.7872462	36.404739	5.0597377	-160.03064	-1032.2889	-105.89222	-9.6352301	9.6352301	-0.35003999	0.98285484	2499.7505	3.0189397	4.8310542	-146.2841	-1017.163	-115.031	-9.3113298	9.3113298	-0.39692	476.11276	305.65472	170.45804	350.3652	125.74756	612.83771	341.25699	135.19669	271.58072	0.64197969	0.35802031	0.73588705	0.26411298	1.2871693	0.71675664	287.03476	1.0853684	0.2764245	2.3180976	2.113435	1.218765	252.70312
0	Nc1ccc(C#Cc2ccc(N)cc2)cc1	235.5	11	0.45454547	0.83333331	6	3.1719527	7.6433506	508	19	12	28	36.283421	1.2958364	12	4	0.13793103	12	29	0	5	0.1724138	16	1	8.7735023	7.6188021	4.9700847	4.3927345	0	208.26399	16	0	14	0	0	0	2	0	0	0	17	11.380469	9.3804693	7.7371836	6.5824828	0	0.56510133	5.0874629	78	1.6156676	1.0778278	-1.0778278	0.11497269	0.28042907	17.816181	34.123089	34.476051	0	0	0	0	98.03923	31.616989	0	0	0	0	13.302238	0.94200629	0.62325543	0.057993721	0.057993721	0.37674454	0	216.07155	142.95847	13.302238	13.302238	86.415321	0	1.076	-1.0779999	1.076	-1.0779999	0.11524164	0.28014842	0.94200629	0.62325543	0.057993721	0.057993721	0.37674454	0	216.07155	142.95847	13.302238	13.302238	86.415321	0	0.11524164	0.28014842	12.456747	6.0743804	4.0767999	8.1868515	3.8677685	2.5344	1.9790529	34.841515	11.798484	6.559402	0	0	0	2	12	0	0	0	35.484978	162.50203	13.399102	0	2.250808	65.794373	0	0	34.061146	6.37115	0	0	141.14548	0	5.513495	6.7688799	0	0	0	40.432297	5.513495	206.93985	0	0	52.040001	0.67129648	229.37378	310.24146	3.2679999	0.015165751	-102.7508	-568.76288	95.82431	-8.0215797	8.0215797	0.39453	52.766407	8.2077446	-1.7119181	27.237833	0.000224868	-0.18937626	-0.22814821	2.468276	0.037632704	15.080478	28.949751	0.023323808	-102.83423	-568.31097	98.100288	-7.9907198	7.9907198	0.30746999	0.000525326	3406.0127	4.0440454	0.011224972	-93.906281	-554.08765	102.57012	-7.9316301	7.9316301	0.29188001	478.50949	287.61304	190.89648	455.21448	23.295042	309.47162	205.78641	96.716545	103.68521	0.60106021	0.39893979	0.95131749	0.048682503	0.64674079	0.43005708	255.8289	0.87528867	0.049663424	4.3082747	0.96283495	0.96011168	237.9375
0	[Cl+3]([O-])([O-])([O-])[O-].O=C(Nc1ccccc1)c1c2CCc3ccccc3c2[o+]c2c3ccccc3CCc21	235.5	12	0.91666669	11	1	3.3471506	9.6822987	2426	58	24	58	91.539688	1.5782706	22	3	0.048387095	24	62	1	3	0.048387095	37	0	19.917364	15.833981	12.69361	9.729598	0	503.93799	36	0	28	1	0	0	1	6	0	0	40	25.285881	18.371668	17.292826	13.082483	0	0.33426812	6.321928	196	0.0000000228	2.6361926	-2.6361926	0.13945214	0.12219232	40.822639	66.492714	0	8.6190128	0	12.949531	16.917038	88.241951	110.29414	14.74075	0	67.279411	13.566921	0.13689101	0.74810356	0.66868013	0.18402727	0.25189641	0.33131984	0.067869157	329.21121	294.26004	80.983223	110.84979	145.80093	29.86657	2.6389999	-2.6359999	2.6389999	-2.6359999	0.13944677	0.12215478	0.74810356	0.66868013	0.18402727	0.25189641	0.33131984	0.067869157	329.21121	294.26004	80.983223	110.84979	145.80093	29.86657	0.13944677	0.12215478	27.5625	12.027349	6.6045709	21.111931	9.1378937	4.9893327	5.3588495	72.041443	33.096554	13.482825	5	0	2	1	25	78.342575	0	17.244507	5.6825762	298.94495	36.56612	0	5.8688798	0	23.269535	100.00406	0	39.790092	84.980965	0	246.63019	0	2.7567475	12.59442	133.37363	0	0	15.927875	38.036289	304.83502	5.2587838	0	110.52	0.79573905	440.061	633.29553	7.5539999	51.591427	-276.20261	-2213.0405	327.85608	-8.7376604	8.7376604	-4.17342	104.21792	7.9930496	3.4058435	81.237991	0.13264483	-103.04372	0.28482667	8.3579884	0.48169723	6.2114129	77.832153	56.914093	-275.82068	-2177.4866	394.53204	-8.2577	8.2577	-4.3910098	12.191395	17059.943	5.8183556	53.692902	-255.3477	-2193.0037	29.76136	-8.9931498	8.9931498	-4.45016	775.66785	368.00314	407.6647	597.7937	177.87415	971.16028	1074.6041	39.661568	103.44389	0.47443393	0.5255661	0.77068257	0.22931741	1.2520311	1.3853922	492.151	1.1279695	0.053533901	4.5751195	2.8226364	1.0585635	446.76562
0	O=C1C=C2CCC3C(CCC4(C)C3(O)CCC4(O)C(=O)COC(=O)C)C2(C)CC1	236	14	0.5	1	7	3.4119952	9.4285088	2030	65	0	61	82.223274	1.3479226	32	9	0.140625	0	64	4	9	0.140625	60	0	17.623432	15.096012	10.83179	9.2794046	1	404.50299	29	0	23	0	0	0	0	6	0	0	32	21.242277	15.53517	13.477634	9.8373356	0	0.38828552	6	170	1.6127998	2.3901019	-2.3901019	0.10854366	0.16218534	142.61441	12.796158	14.951293	16.917038	20.648346	14.708499	0	73.164093	39.703896	0	0	0	40.700764	18.038837	0.76132393	0.43528342	0.14899325	0.23867606	0.56471658	0.089682795	300.14688	171.60759	58.739597	94.096443	222.63574	35.356846	2.392	-2.391	2.392	-2.391	0.10827759	0.1622752	0.76132393	0.43528342	0.14899325	0.23867606	0.56471658	0.089682795	300.14688	171.60759	58.739597	94.096443	222.63574	35.356846	0.10827759	0.1622752	22.203125	7.266643	3.0328474	19.585484	6.3799281	2.6535759	4.3087578	66.629379	39.772625	10.639694	5	0	0	2	20	40.700764	0	0	0	259.18588	34.129295	27.133842	2.4965	50.770454	19.120686	82.58654	20.926258	8.8215923	3.185575	0	17.643185	150.94725	99.978043	10.47596	82.58654	50.770454	8.8215923	3.185575	0	168.59042	40.046944	99.978043	100.9	0.74149519	394.24335	545.52344	1.824	6.1833358	-230.2186	-2028.5167	-246.77693	-10.19071	10.19071	-0.16689	110.31795	29.053812	-1.4297125	54.682484	0.28020951	-9.3030062	0.74765211	12.511619	0.92199695	13.04217	56.112198	5.7684588	-230.95067	-1998.7164	-182.25487	-10.31448	10.31448	-0.39227	1.2299912	7295.395	4.2468171	6.2271299	-216.02568	-2000.9648	-248.18394	-10.32815	10.32815	-0.24552	608.86279	423.15628	185.7065	444.06171	164.80107	1012.1898	444.02426	237.44977	568.16559	0.69499451	0.30500552	0.72932971	0.27067029	1.6624268	0.72926819	405.64078	1.0467488	0.15589926	3.6174228	1.6222932	1.4283061	386.4375
0	FC(F)(F)C=1[nH0]2[nH0]c(N)c(N=Nc3ccccc3[N+](=O)[O-])c2N=C(C)C=1	236	11	0.45454547	0.83333331	6	3.3596582	9.1178532	1653	43	11	36	73.188675	2.0330188	10	6	0.15789473	11	38	4	7	0.18421052	23	0	13.097774	7.8867512	7.0643253	3.6547005	0	365.27499	26	0	14	0	3	0	7	2	0	0	28	19.060114	9.0769854	12.180559	4.9990187	0	0.41210872	5.8073549	140	1.6679766	2.3407795	-2.3407795	0.18557642	0.12108944	31.750612	25.354963	23.937576	35.780228	0	6.6995511	9.0455017	43.257484	24.509808	18.842079	45.146946	5.6825762	40.582169	0	0.80034804	0.57317156	0.14895785	0.19965194	0.42682844	0.050694093	248.5797	178.02106	46.264744	62.009796	132.56844	15.745053	2.3399999	-2.3369999	2.3399999	-2.3369999	0.18547009	0.12109542	0.80034804	0.57317156	0.14895785	0.19965194	0.42682844	0.050694093	248.5797	178.02106	46.264744	62.009796	132.56844	15.745053	0.18547009	0.12109542	20.727041	8.1632652	4.54321	14.339748	5.5570941	3.0571079	3.0648973	42.282928	19.757071	8.2143431	4	0	0	1	11	33.945694	0	0	17.742489	157.25037	89.809929	0	4.2981	32.897186	36.041458	0	50.935009	0	50.111546	0	90.972672	0	91.132439	8.7008801	7.0856161	113.43147	58.694523	0	15.682831	121.11311	2.7567475	33.326015	126.74	0.93017232	310.58951	392.69604	2.8977599	5.9796653	-237.12334	-1492.8755	31.475611	-8.8134203	8.8134203	-1.57972	64.741776	13.043571	2.4753475	39.983879	0.022598488	-7.2698107	-0.24590355	3.799252	1.8556842	8.138381	37.50853	7.4302297	-236.69537	-1493.3303	-5.8403902	-9.2882795	9.2882795	-1.80687	1.6544622	6119.209	4.0929618	6.7442365	-210.39029	-1438.7998	-22.617109	-8.9355602	8.9355602	-1.80786	552.45935	261.50299	290.95633	461.05661	91.402733	611.91699	679.96497	29.453352	68.047974	0.47334343	0.52665657	0.834553	0.16544698	1.1076236	1.2307965	322.453	1.2961632	0.032784797	3.7647822	2.0599177	0.68167305	281.8125
0	O=C(N)NN=C(C)C1CC2(C)CCC1C2(C)C	236	8	0.5	1	4	2.8736248	7.8666534	506	27	0	40	55.974594	1.3993648	23	8	0.19512194	0	41	2	9	0.21951219	39	0	11.208833	9.276021	6.3743	5.1842871	1	237.347	17	0	13	0	0	0	3	1	0	0	18	12.844935	9.4307213	7.7774925	5.3062954	0	0.54234898	5.1699252	94	2.015969	1.4197021	-1.4197021	0.23503685	0.24697539	92.007271	0	0	25.857038	0	0	17.440542	44.851616	56.243034	0	9.4210396	17.442276	0	6.6511192	0.84612155	0.49871114	0.089263245	0.15387845	0.50128889	0.064615197	228.38	134.60909	24.093395	41.533936	135.30486	17.440542	1.424	-1.42	1.424	-1.42	0.23455057	0.2471831	0.84612155	0.49871114	0.089263245	0.15387845	0.50128889	0.064615197	228.38	134.60909	24.093395	41.533936	135.30486	17.440542	0.23455057	0.2471831	13.432098	4.2806182	2.0618014	12.004395	3.7970796	1.8180302	2.6812732	42.318237	26.101761	6.6948533	2	0	0	2	11	22.987961	0	0	27.163528	169.47636	24.140093	0	2.493	50.785416	7.5867038	0	0	8.8215923	16.663008	0	0	56.605217	157.16628	6.8547101	23.862217	16.663008	26.70982	0	32.897186	56.605217	7.5867038	133.30406	67.480003	0.68904006	269.91394	344.46036	2.1960001	3.3021288	-126.43561	-881.55774	137.15068	-8.2589502	8.2589502	0.67742997	240.51015	144.0994	-6.9678669	49.813786	0.1452975	-2.6786993	-0.77705467	32.72382	0.90616632	15.019083	56.678818	2.9834635	-126.82792	-875.14484	156.38377	-9.2706699	9.2706699	0.43309999	0.5123955	2472.1431	3.2273414	3.6484041	-115.76023	-861.94165	114.47099	-8.4408398	8.4408398	0.27759001	465.04181	331.16019	133.88162	389.69983	75.341965	471.57208	190.11191	197.27855	281.46017	0.71210837	0.2878916	0.83798885	0.16201116	1.0140424	0.40880609	281.69342	0.93455195	0.17587188	2.7361343	1.6345288	1.1474549	253.96875
0	s1cccc1C(=O)C=1SC(=NC(=O)c2ccccc2)N(N=1)c1ccc(OC)cc1	236	13	0.46153846	0.85714287	7	3.4921675	9.4482679	2288	43	17	44	77.86319	1.769618	15	7	0.14893617	17	47	4	8	0.17021276	26	0	16.944078	11.928204	10.320271	5.4373927	0	421.50101	29	0	21	0	0	0	3	3	0	2	32	20.216969	14.104083	14.152199	7.857738	0	0.38828552	6	152	1.4036734	2.1488152	-2.1488152	0.13016117	0.16190816	31.471582	74.873474	0	41.602856	8.458519	12.949531	0	97.47464	61.274521	14.230966	15.103616	0	27.133842	2.503756	0.86812544	0.56247509	0.076567642	0.13187456	0.43752491	0.055306911	336.03165	217.72134	29.637598	51.045647	169.35596	21.408051	2.1500001	-2.1489999	2.1500001	-2.1489999	0.13023256	0.16193579	0.86812544	0.56247509	0.076567642	0.13187456	0.43752491	0.055306911	336.03165	217.72134	29.637598	51.045647	169.35596	21.408051	0.13023256	0.16193579	22.203125	10.543388	5.4375181	16.343765	7.6697202	3.9210579	4.3224864	58.467896	28.090105	11.645926	4	0	0	0	17	42.237457	0	0	0	273.25079	60.912113	0	4.4747	14.001679	12.76138	0	0	52.26841	68.832405	0	209.89104	0	71.497406	11.7357	47.724434	44.448425	3.0017917	9.7874041	2.7567475	209.89104	12.76138	98.881096	71.330002	0.8138808	387.0773	517.89032	6.0830002	6.0812464	-210.79062	-1555.5497	88.087952	-8.5469198	8.5469198	-1.0541199	90.000114	29.434546	-1.3486214	49.815502	0.13381331	-1.1222721	-0.82391059	6.1666427	0.5305745	5.2735195	51.164124	5.935102	-214.15833	-1550.7777	35.287319	-8.9922895	8.9922895	-1.01642	0.78361678	8273.2246	4.4303508	6.1446433	-193.16275	-1516.2567	68.4562	-8.6429796	8.6429796	-1.26322	683.63446	378.99188	304.64255	595.27844	88.355988	814.83258	654.67688	74.349327	160.1557	0.55437797	0.44562203	0.87075549	0.12924449	1.1919127	0.95764172	411.36887	1.1238621	0.13930455	3.5366495	3.1370976	1.3200023	375.04688
0	BrC(c1ccccc1)=C(Br)C(Br)=C(Br)c1ccccc1	236	11	0.45454547	0.83333331	6	3.1921716	8.3458681	842	30	12	30	41.987438	1.3995812	10	3	0.096774191	12	31	2	5	0.16129032	17	0	16.629347	8.7735023	8.9992895	5.0713673	0	521.87201	20	4	16	0	0	0	0	0	0	0	21	14.53517	10.53517	9.6090612	7.2996597	0	0.48464775	5.3923173	98	1.8778701	0.79499811	-0.79499811	0.078462154	0.077638201	9.008831	42.653858	0	0	0	0	0	178.91647	122.54904	0	0	0	0	0	1	0.85369992	0	0	0.14630009	0	353.1282	301.46552	0	0	51.662693	0	0.79400003	-0.79799998	0.79400003	-0.79799998	0.078085646	0.077694237	1	0.85369992	0	0	0.14630009	0	353.1282	301.46552	0	0	51.662693	0	0.078085646	0.077694237	16.371881	7.8520408	4.25	19.153671	9.2631187	5.0443063	8.8711367	47.027931	16.09207	9.8385458	0	0	0	0	20	0	0	0	0	346.01025	0	0	7.3035998	0	0	0	0	6.37115	6.110209	0	182.54205	0	183.81638	10.2432	0	0	0	12.481359	6.110209	176.43184	0	183.81638	0	1.1708848	353.1282	445.70734	8.6619997	2.3637168	-156.00726	-938.237	102.61159	-9.7235603	9.7235603	-0.53490001	65.493668	3.7076883	0.74413395	35.169697	0.003899064	-0.21166269	-1.6539342	5.8286438	0.022514762	22.437677	34.425564	2.6484466	-155.05386	-934.32593	91.302292	-9.6289797	9.6289797	-0.72395998	0.31775472	5457.4727	3.2338047	2.0727715	-150.10313	-924.12244	112.99457	-9.8196497	9.8196497	-1.11171	552.58002	177.58176	374.99826	552.58002	0	140.99992	299.24863	197.41652	158.2487	0.3213684	0.6786316	1	0	0.2551665	0.54154801	356.34323	1.5196928	0.1409791	2.9372194	1.8463224	1.1028432	343.40625
0	Ic1ccc(NC(=O)C(C(F)(F)F)C(F)(F)F)cc1	236	9	0.44444445	0.80000001	5	3.0215104	8.2079697	706	27	6	25	51.857574	2.0743029	6	5	0.2	6	25	1	5	0.2	18	0	11.098249	5.3867512	5.7931414	2.6873927	0	397.056	19	0	10	0	6	1	1	1	0	0	19	14.844935	6.1378284	8.5148735	3.5436769	0	0.48546076	5.2479277	96	2.6612737	1.8263187	-1.8263187	0.22427723	0.17817849	9.739645	21.326929	0	8.6190128	12.949531	0	18.091003	96.009628	0	0	71.451813	0	13.566921	0.13689101	0.82236648	0.71921974	0.054403655	0.17763349	0.28078026	0.12322985	207.14703	181.16525	13.703812	44.744347	70.72612	31.040535	1.829	-1.829	1.829	-1.829	0.22416621	0.17769273	0.82236648	0.71921974	0.054403655	0.17763349	0.28078026	0.12322985	207.14703	181.16525	13.703812	44.744347	70.72612	31.040535	0.22416621	0.17769273	17.052631	6.1854935	5.1199999	16.029182	5.7932763	4.7818666	4.8874464	32.194759	18.985243	6.4328742	1	0	0	1	15	13.566921	0	0	5.6825762	205.01544	19.649082	0	4.2417998	0	38.788567	23.862217	0	4.4107962	0	0	72.232384	0	149.29944	6.41887	23.862217	89.760681	19.929829	0	22.427141	70.572739	5.2587838	56.782009	29.1	1.3438042	251.89137	295.47159	3.7315199	3.6709967	-223.31584	-1113.3354	-299.37476	-9.36584	9.36584	-0.64293998	33.256649	6.0287533	-9.8469992	16.813944	0.022579372	-6.3155446	0.23500125	1.5931414	1.1804305	8.5632305	26.660944	3.679791	-221.62558	-1100.5306	-278.41843	-9.4543304	9.4543304	-0.85149997	0.68679214	7221.4795	4.2646875	3.9902003	-202.30849	-1065.9137	-301.56171	-9.0045204	9.0045204	-0.66461003	454.01755	109.68994	344.32761	425.45767	28.559868	200.62291	629.77515	234.63765	429.15225	0.24159847	0.75840151	0.93709522	0.062904768	0.44188359	1.3871164	256.81168	1.7429069	0.046822671	3.0407581	1.3482729	0.65797591	227.8125
0	s1cc([nH0]c1C(C#N)=Cc1c[nH0]ccc1)c1ccc(OC)cc1	236	14	0.5	1	7	3.5078843	8.7250719	1325	32	17	36	58.198048	1.6166124	13	6	0.15789473	17	38	1	7	0.18421052	19	1	13.248137	10.273502	7.8004794	4.6814094	0	319.388	23	0	18	0	0	0	3	1	0	1	25	16.070704	12.242276	11.296356	6.7491498	0	0.45137304	5.643856	116	1.4601438	1.4426128	-1.4426128	0.12466317	0.24116792	67.1651	72.816628	20.299505	19.760618	0	0	0	53.436695	50.995678	0	17.742489	0	11.365152	2.503756	0.95612293	0.43040162	0.043877061	0.043877061	0.56959838	0	302.21671	136.04378	13.868908	13.868908	180.04185	0	1.442	-1.443	1.442	-1.443	0.12482663	0.24116424	0.95612293	0.42341447	0.043877061	0.043877061	0.57658553	0	302.21671	133.83524	13.868908	13.868908	182.2504	0	0.12482663	0.24116424	17.811199	8.909091	4.7593293	12.378057	6.0797324	3.2031226	3.2719686	47.350307	21.707691	9.4185266	3	0	0	0	16	29.107641	0	0	0	251.38721	26.33744	0	4.277884	10.999887	33.57106	0	47.661102	4.115149	35.383869	0	165.23174	17.643185	36.521114	9.1822996	0	75.630302	0	25.960323	9.1278973	156.10384	17.643185	66.661552	58.799999	0.7540381	316.08563	423.57013	3.207	3.6194305	-156.80127	-1016.4647	115.19021	-8.6091404	8.6091404	-1.05915	65.492645	11.032372	-0.76276135	43.79903	0.012060283	-2.9127843	0.61312437	4.0769148	0.10913919	5.9591408	44.56179	3.7295027	-158.4594	-1013.717	95.073753	-8.68085	8.68085	-1.11768	0.66200083	6466.7305	4.4996948	4.5216413	-142.91267	-991.08344	115.32828	-8.8983097	8.8983097	-1.3873	582.43085	375.06949	202.51561	548.14972	34.281105	540.85016	292.23001	172.55388	248.62016	0.64397258	0.34770757	0.94114131	0.05885867	0.92860842	0.50174201	334.92758	1.0500247	0.022758918	4.6694651	1.6741431	0.70443827	304.17188
0	s1cc([nH0]c1C(=NNc1ccc(O)cc1)C#N)c1ccc(OC)cc1	236	16	0.5	1	8	3.6796744	8.9574003	1741	35	17	39	67.769066	1.7376684	14	8	0.19512194	17	41	1	9	0.21951219	22	1	14.118	10.196153	8.2049017	4.6814094	0	350.40201	25	0	18	0	0	0	4	2	0	1	27	17.648054	12.112519	12.190203	6.7491498	0	0.42433795	5.7548876	126	1.4057391	1.9064995	-1.9064995	0.11398549	0.18873926	31.697208	83.476837	20.299505	35.079182	10.324173	0	0	75.737961	38.740772	0	31.038883	0	5.6825762	10.271297	0.92324179	0.47165838	0.046601277	0.076758198	0.52834159	0.030156918	316.07034	161.4715	15.953873	26.278046	180.87691	10.324173	1.904	-1.906	1.904	-1.906	0.11397059	0.18887722	0.92324179	0.46520725	0.046601277	0.076758198	0.53479278	0.030156918	316.07034	159.26295	15.953873	26.278046	183.08545	10.324173	0.11397059	0.18887722	19.753086	9.7962961	5.489603	14.169137	6.9216385	3.8348718	3.922946	49.919102	22.140898	9.8675213	4	0	0	2	13	32.846104	0	0	9.4210396	222.17961	48.195061	13.566921	3.864084	36.385113	37.430504	0	47.661102	0.92957383	52.046875	0	162.90381	0	44.52129	9.7981501	0	100.89301	0	28.018177	26.587299	156.96149	2.7567475	66.661552	90.529999	0.78290331	342.34839	447.56741	3.4349999	1.5220321	-180.24103	-1189.1351	92.052094	-8.2974701	8.2974701	-0.88938999	76.136833	19.581131	0.46350384	47.823055	0.000824128	-5.0072217	0.99633557	3.8478947	0.63390458	3.8875923	47.359554	2.6901259	-182.02007	-1189.6608	66.470963	-8.5229301	8.5229301	-1.07391	0.91535133	7713.7827	4.6919179	2.8398988	-163.33131	-1159.6719	89.973068	-8.5845003	8.5845003	-1.2983299	613.9209	363.96048	244.13353	550.17444	63.746456	692.98077	465.31851	119.82694	227.66223	0.59284586	0.39766285	0.89616501	0.10383496	1.1287786	0.75794542	360.53278	1.0648494	0.002386826	4.6040139	2.3005354	0.22492979	329.0625
0	O=[N+]([O-])c1ccc(cc1)C=1OC(=O)C(N=1)=Cc1ccccc1	236	13	0.46153846	0.85714287	7	3.4509828	8.5899286	1165	31	12	32	52.78072	1.6493975	10	3	0.088235296	12	34	4	4	0.11764706	18	0	11.300923	8.7735023	6.4577422	4.809401	0	294.26599	22	0	16	0	0	0	2	4	0	0	24	15.526733	10.53517	10.63103	6.932653	0	0.46637034	5.5849624	114	1.4670581	1.6714636	-1.6714636	0.19061877	0.15455292	26.718348	46.681892	6.6995511	12.949531	0	6.6995511	14.708499	38.973251	61.274521	0	0	5.6825762	50.001724	0	0.71488404	0.57669437	0.20594111	0.28511599	0.42330563	0.079174876	193.29709	155.93207	55.684299	77.092354	114.45737	21.408051	1.673	-1.671	1.673	-1.671	0.19067544	0.15439856	0.71488404	0.57669437	0.20594111	0.28511599	0.42330563	0.079174876	193.29709	155.93207	55.684299	77.092354	114.45737	21.408051	0.19067544	0.15439856	16.84375	7.7134986	4.3083901	11.113024	4.9781899	2.736289	2.5146704	40.235931	16.382071	7.9020095	2	0	0	0	13	19.249496	0	0	0	166.53006	77.491936	0	2.9393001	0	19.645681	34.862103	50.935009	6.37115	19.542276	0	158.78867	17.643185	2.7567475	8.0144396	41.94772	16.78553	50.935009	9.1278973	2.7567475	158.78867	30.203249	0	84.480003	0.80190885	270.38943	366.95691	3.881	5.6589141	-168.06813	-1000.9708	40.77145	-9.7445898	9.7445898	-1.8693	64.750824	16.635975	-1.5012504	38.900692	0.007412811	-3.4725955	0.35732275	3.1751113	0.22212504	5.6743064	40.401943	5.6946492	-168.42067	-995.50061	25.0562	-9.6610403	9.6610403	-1.8996201	1.0966541	5828.2139	4.450386	5.5761638	-153.67764	-976.91467	9.2040796	-9.8402205	9.8402205	-1.92646	519.5224	276.69797	242.82446	371.27365	148.24876	462.91568	405.75967	33.873501	57.156013	0.53260064	0.46739939	0.71464413	0.28535587	0.8910408	0.7810244	293.99619	1.1160311	0.032662351	4.4145451	1.2061871	0.79782867	263.67188
0	O=C(Nc1ccccc1CCCCc1ccccc1NC(=O)C)C	236	13	0.46153846	0.85714287	7	3.5721238	8.8533087	1578	31	12	48	67.60054	1.4083445	24	11	0.22448979	12	49	2	11	0.22448979	35	0	14.263726	12.447229	8.2700558	6.8618073	0	324.42398	24	0	20	0	0	0	2	2	0	0	25	17.363596	13.949383	11.558551	8.7708569	0	0.42571631	5.643856	114	1.6865599	1.8271661	-1.8271661	0.1215769	0.17848685	110.60986	34.123089	0	17.238026	25.899061	0	0	63.73214	73.529427	0	0	0	27.133842	0.27378201	0.8487922	0.46709466	0.077743471	0.15120782	0.53290534	0.073464341	299.23254	164.66919	27.407623	53.306686	187.87004	25.899061	1.826	-1.8279999	1.826	-1.8279999	0.12157722	0.17833698	0.8487922	0.46709466	0.077743471	0.15120782	0.53290534	0.073464341	299.23254	164.66919	27.407623	53.306686	187.87004	25.899061	0.12157722	0.17833698	20.313601	10.871094	7.4243975	15.176374	8.0108957	5.4170241	5.0656819	55.00703	29.472967	9.7846575	2	0	0	2	16	27.133842	0	0	11.365152	252.93591	39.298164	0	4.1687398	0	46.53907	47.724434	0	6.37115	37.736813	0	141.14548	37.736813	72.165527	9.8133402	47.724434	0	0	6.37115	41.534996	216.61909	10.517568	66.652031	58.200001	0.68413699	352.53922	474.20914	3.5039999	0.18583864	-171.13013	-1216.8617	-48.953999	-8.7474804	8.7474804	0.20822001	62.948582	9.8287745	-5.487165	46.307667	0.011410322	-3.5362806	1.2112104	6.0952435	1.5967461	-0.50572497	51.794834	0.34422231	-171.51291	-1208.5372	-26.79566	-8.75599	8.75599	0.037439998	0.057354085	7615.7578	4.8450704	0.33953056	-158.364	-1193.6718	-53.055698	-8.7226	8.7226	0.071730003	642.46814	438.33658	204.13161	560.39874	82.069427	800.40259	373.15256	234.20497	427.25	0.68226969	0.31773031	0.87225914	0.12774085	1.2458245	0.58081096	381.26038	0.94938892	0.087073252	4.1851196	2.0766623	1.2349524	341.71875
0	O=[N+]([O-])c1ccc(cc1)C=Cc1ccc(NC(=O)C)cc1[N+](=O)[O-]	236	14	0.5	1	7	3.5799499	8.8472681	1527	34	12	37	64.279533	1.7372845	13	7	0.18421052	12	38	4	8	0.21052632	22	0	12.631821	9.1961527	6.8517194	4.9700847	0	327.29599	24	0	16	0	0	0	3	5	0	0	25	17.689871	10.828063	11.363081	6.9931664	0	0.42571631	5.643856	118	1.7769079	1.9384845	-1.9384845	0.14450817	0.16825011	75.008095	48.65308	0	8.6190128	12.949531	13.399102	0	63.483059	12.254904	0	0	0	81.429016	0.13689101	0.65842551	0.49790311	0.25817496	0.34157446	0.50209689	0.083399512	208.01816	157.30388	81.56591	107.91454	158.62883	26.348633	1.9400001	-1.937	1.9400001	-1.937	0.14432989	0.16830149	0.65842551	0.49790311	0.25817496	0.34157446	0.50209689	0.083399512	208.01816	157.30388	81.56591	107.91454	158.62883	26.348633	0.14432989	0.16830149	20.313601	9.6297579	6.3525	13.840716	6.4416332	4.1932802	3.7148676	44.138309	18.34169	8.5167389	1	0	0	1	14	13.566921	0	0	5.6825762	184.15805	100.91028	0	3.6317999	0	37.440765	23.862217	101.87002	6.37115	0	0	123.50229	35.286369	41.596256	8.9424496	38.033447	0	101.87002	6.37115	26.280993	123.50229	40.545151	33.326015	120.74	0.81634432	315.93271	400.92883	3.7060001	7.1886983	-192.65582	-1198.3436	39.63937	-9.6557398	9.6557398	-1.44168	82.655609	18.994829	-6.1998119	42.536652	0.036103573	-11.024081	1.4154997	3.6969919	0.87233186	15.975536	48.736465	7.7816014	-193.08673	-1189.6613	61.978081	-9.71486	9.71486	-1.45403	1.7197639	7491.6304	4.7842937	7.1864705	-175.38446	-1170.5952	6.1665902	-9.5581503	9.5581503	-1.52211	559.69861	304.42468	255.27396	345.37006	214.3286	590.58386	494.46567	49.150726	96.118225	0.54390818	0.45609179	0.6170643	0.3829357	1.0551819	0.88344979	329.68826	1.1442666	0.016857876	4.3865814	1.6250798	0.56954443	286.03125
0	[S+2]([O-])([O-])(Nc1ccccc1)c1cccc(c1)C(=O)O	236	10	0.5	1	5	3.1022577	8.1980724	720	27	12	30	53.047253	1.7682418	11	5	0.16129032	12	31	1	5	0.16129032	18	0	10.592855	7.1961522	6.8845267	3.9820509	0	277.29999	19	0	13	0	0	0	1	4	0	1	20	13.880469	8.6733618	8.9880009	5.7828231	0	0.5023343	5.321928	96	1.9053856	1.6283391	-1.6283391	0.17905712	0.20111676	22.360512	61.470932	0	0	10.324173	18.893101	0	18.954454	73.529427	0	2.5295215	32.016521	13.566921	7.7675405	0.68414646	0.56754762	0.20408688	0.31585357	0.43245238	0.11176667	178.84485	148.36438	53.350983	82.56826	113.04871	29.217274	1.631	-1.627	1.631	-1.627	0.17903127	0.20098341	0.68414646	0.56754762	0.20408688	0.31585357	0.43245238	0.11176667	178.84485	148.36438	53.350983	82.56826	113.04871	29.217274	0.17903127	0.20098341	15.39	6.6352043	4.2314048	12.210832	5.1917138	3.274972	3.3365865	37.422722	20.119276	7.2176156	4	0	0	3	11	32.016521	0	0	8.0752068	148.66959	31.513659	27.133842	2.1856	0	72.322151	6.6407428	25.385227	27.047791	1.5507339	0	158.78867	0	2.7567475	7.0651798	72.033905	0	26.935961	3.185575	19.161745	158.78867	7.7454643	6.6407428	83.470001	0.83295041	261.41309	332.91296	2.369	5.7647576	-151.67581	-893.27802	-90.728668	-9.3063498	9.3063498	-1.34639	45.092739	6.9068961	-4.5227284	30.606531	0.080423392	-10.617503	0.094821729	2.4129708	0.68909395	4.9910965	35.129261	6.2092009	-153.28647	-883.2027	44.940311	-9.1473303	9.1473303	-2.0454299	1.4585105	3577.1243	3.591634	5.7605615	-140.14009	-864.04492	-96.527023	-9.0913095	9.0913095	-1.37825	475.62149	240.74104	234.88045	324.55408	151.06743	392.64865	382.15048	5.8605962	10.498155	0.50616097	0.49383903	0.68237889	0.31762111	0.82554859	0.8034761	273.91498	1.1654321	0.067471199	3.6654406	1.3232311	0.95210624	237.9375
0	O=C1Cc2cc3c(cc21)CC3=O	236.5	7	0.42857143	0.75	4	2.4429693	6.8515391	184	15	6	18	24.329594	1.3516442	6	0	0	6	20	2	0	0	12	0	6.3854108	5.5689139	3.9771624	3.5689142	0	158.15599	12	0	10	0	0	0	0	2	0	0	14	8.2925291	6.2925286	5.7540202	4.5993195	0	0.71067685	4.8073549	72	1.7296499	0.73438144	-0.73438144	0.22839709	0.39720613	38.881248	8.5307722	0	16.917038	0	0	0	28.926888	0	0	0	0	27.133842	0	0.77461678	0.46566015	0.22538325	0.22538325	0.53433985	0	93.255951	56.06073	27.133842	27.133842	64.329063	0	0.73400003	-0.736	0.73400003	-0.736	0.22888283	0.39673913	0.77461678	0.46566015	0.22538325	0.22538325	0.53433985	0	93.255951	56.06073	27.133842	27.133842	64.329063	0	0.22888283	0.39673913	7.4081631	2.2727273	0.87890625	5.0143957	1.4768767	0.55292922	0.61713701	23.204758	8.4752417	4.3355179	2	0	0	0	8	27.133842	0	0	0	72.068138	16.917038	0	1.16414	0	11.375222	0	0	60.466732	37.736813	0	35.286369	0	0	4.2511001	47.724434	0	0	12.7423	0	73.023178	11.375222	0	34.139999	0.78625059	120.38979	201.15215	1.2460001	0.021047566	-86.707436	-401.62329	46.92194	-9.8273802	9.8273802	-1.09321	50.13633	37.059029	-0.22447374	16.156765	0.0000619	-3.8310695	-5.3544502	2.8783128	0.016222904	-0.60338718	16.381239	0.033749074	-86.935471	-401.36435	5.1027098	-9.81532	9.81532	-1.1029201	0.001318626	989.47076	2.5012589	0.040112343	-80.719345	-391.95853	18.719179	-9.8617401	9.8617401	-1.07127	333.03143	205.75375	127.27768	257.41248	75.618958	151.02325	93.676369	78.476067	57.346878	0.6178208	0.38217917	0.77293748	0.22706252	0.45348048	0.28128389	165.85248	1.0501072	0.034357473	2.2730093	1.3538029	0.42131978	150.60938
0	FC(F)(F)C=1[nH0]2[nH0]c(N)c(N=Nc3cccc4ccccc34)c2N=C(C)C=1	236.5	12	0.5	1	6	3.4206746	9.2213278	1833	46	15	40	69.448097	1.7362024	13	5	0.11627907	16	43	3	6	0.13953489	24	0	14.066113	10.118802	7.9695868	5.1487174	0	370.33798	27	0	18	0	3	0	6	0	0	0	30	19.181435	11.775657	12.842355	7.1488485	0	0.41024774	5.9068904	150	1.4164221	2.0792346	-2.0792346	0.2089199	0.13632116	21.704248	40.822639	23.937576	29.080677	0	0	9.0455017	45.466026	73.529427	18.842079	45.146946	5.6825762	6.6511192	0	0.93317097	0.61054325	0.038553786	0.066829033	0.38945675	0.028275251	298.5296	195.31818	12.333695	21.379198	124.59064	9.0455017	2.0769999	-2.076	2.0769999	-2.076	0.20895523	0.13631985	0.93317097	0.61054325	0.038553786	0.066829033	0.38945675	0.028275251	298.5296	195.31818	12.333695	21.379198	124.59064	9.0455017	0.20895523	0.13631985	20.280001	8.0246916	4.1599998	13.914362	5.4190016	2.7760921	2.7926648	48.619308	21.780691	9.2924747	4	0	0	1	15	33.945694	0	0	17.742489	205.0649	49.179329	0	5.5430999	32.897186	28.955841	0	0	0	50.111546	0	149.04816	0	88.375687	9.7860403	0	113.43147	7.7595162	0	18.072012	174.04266	2.7567475	33.326015	80.919998	0.8401283	319.90881	440.81122	4.1847601	1.8496197	-224.48152	-1494.8113	48.25642	-8.5206003	8.5206003	-1.35074	69.297226	11.527993	3.9618189	49.251976	0.012054561	-3.6487463	-1.009591	5.5562363	0.94084537	3.9585581	45.290157	2.8897381	-223.92867	-1495.311	-1.68987	-8.54041	8.54041	-1.6059999	0.58352399	6781.9229	4.279345	2.2502244	-200.54735	-1447.8878	4.5794201	-8.6663103	8.6663103	-1.59964	602.63177	305.36023	297.27151	577.67932	24.952452	634.23322	617.13568	8.0887175	17.097538	0.50671118	0.49328884	0.9585942	0.041405801	1.0524391	1.0240676	351.42493	1.1927149	0.12470829	3.8912184	1.892998	1.3741472	310.5
0	O(C)c1ccc(cc1OC)CC1NCCC=2c3ccccc3N=C=21	236.5	12	0.5	1	6	3.3603435	8.8691235	1354	40	6	45	64.456161	1.4323591	21	6	0.125	6	48	4	6	0.125	38	0	14.003833	12.240123	8.2836018	5.9694142	0	321.39999	24	0	20	0	0	0	2	2	0	0	27	16.518297	13.68987	11.796356	7.8409014	0	0.44886449	5.7548876	130	1.3809812	1.685311	-1.685311	0.077100195	0.20491256	98.399841	62.14957	32.235603	0	0	0	0	58.584419	49.019615	0	0	0	5.6825762	5.1444035	0.96521074	0.38054278	0.034789272	0.034789272	0.61945724	0	300.38904	118.43102	10.82698	10.82698	192.78502	0	1.645	-1.6440001	1.645	-1.6440001	0.074772038	0.20985402	0.96521074	0.39497331	0.034789272	0.034789272	0.60502666	0	300.38904	122.92203	10.82698	10.82698	188.29401	0	0.074772038	0.20985402	17.415638	7.7091413	3.4855967	13.327375	5.8257661	2.6102901	3.2350903	53.006653	28.769346	9.3882895	2	0	0	1	17	5.6825762	0	0	0	253.91754	28.624102	5.6825762	3.01736	40.010525	2.7567475	3.9819686	22.421547	3.185575	112.79282	0	123.50229	18.868406	10.486856	9.5641699	0	38.785305	21.99272	24.025549	0	161.23911	21.196325	70.767738	42.849998	0.70544952	311.21603	455.59604	2.5057399	3.5026734	-169.1889	-1228.729	38.643749	-8.5939398	8.4001398	-5.2351499	157.10907	41.839535	3.6312065	50.444946	0.022575505	-8.3078232	-8.0945692	71.539825	76.171829	1.3567532	46.81374	3.4714282	-169.58603	-1220.0637	17.892969	-8.5936403	8.5045605	-5.3438902	0.70042396	6146.8662	4.3732462	3.3272011	-156.22252	-1206.7081	24.976601	-8.69837	8.5586796	-5.4145002	600.80865	436.13739	153.49261	575.54462	25.264067	735.32764	258.63507	282.64478	476.6926	0.72591728	0.25547671	0.95794988	0.042050105	1.2238965	0.43047825	354.19019	0.98683554	0.054407019	4.3430781	1.6774008	1.0130366	325.6875
0	s1cccc1C(=O)C=1SC2=NC(=O)c3ccccc3N2N=1	236.5	10	0.5	1	5	3.1040807	8.4916801	886	34	11	28	52.896599	1.8891642	7	2	0.064516127	11	31	4	2	0.064516127	16	0	12.149079	7.5414519	7.8031983	3.532692	0	313.36099	21	0	14	0	0	0	3	2	0	2	24	14.396976	8.9911995	10.237184	5.0580783	0	0.49641782	5.5849624	118	1.4646966	1.5939906	-1.5939906	0.17675456	0.17902401	4.2653861	34.500408	0	41.602856	8.458519	12.949531	0	48.455029	49.019615	14.230966	15.103616	0	27.133842	0	0.81017542	0.6019991	0.10610772	0.18982457	0.3980009	0.08371684	207.17787	153.94307	27.133842	48.541893	101.7767	21.408051	1.596	-1.594	1.596	-1.594	0.17669173	0.17879549	0.81017542	0.6019991	0.10610772	0.18982457	0.3980009	0.08371684	207.17787	153.94307	27.133842	48.541893	101.7767	21.408051	0.17669173	0.17879549	14.583333	5.8938775	2.592	10.740086	4.2686343	1.853202	2.1831188	40.011551	17.42845	8.2235174	4	0	0	0	11	42.237457	0	0	0	158.5499	49.949841	0	2.7795	3.0017917	12.76138	0	0	52.26841	33.448536	0	121.67512	0	66.253975	8.4363003	47.724434	33.448536	3.0017917	4.5439763	2.7567475	121.67512	12.76138	63.497231	62.099998	0.8853761	255.71976	353.92981	4.1570001	5.7865553	-153.30267	-945.19061	92.596611	-9.1669903	9.1669903	-1.26652	54.352345	22.990467	-0.68469781	26.560528	0.014458655	-2.1310995	-0.19742721	2.5968499	0.12170807	2.3874664	27.245226	5.5385075	-156.50539	-948.88611	43.556881	-9.2579699	9.2579699	-1.16292	0.66492844	3955.1731	3.5527143	5.346786	-139.15715	-912.97101	76.148033	-9.2161503	9.2161503	-1.39095	496.31693	227.29488	269.02203	398.53616	97.780746	362.76263	428.82111	41.72715	66.058487	0.4579632	0.54203683	0.80298728	0.19701272	0.73090929	0.86400664	280.13208	1.2117156	0.070971899	3.7406039	1.4540564	0.99651754	258.60938
0	O=[N+]([O-])c1ccccc1C=1=NC(c2ccccc2)=C(N=1)c1ccccc1	236.5	10	0.40000001	0.66666669	6	3.2115827	9.146903	1577	41	12	40	60.580601	1.514515	14	3	0.069767445	12	43	7	4	0.093023255	24	0	13.741041	11.582904	8.1318998	6.6487174	0	340.362	26	0	21	0	0	0	3	2	0	0	29	17.93251	13.940947	12.737184	9.6161566	0	0.42228913	5.8579812	138	1.5009617	1.7549579	-1.7549579	0.16054203	0.1471903	14.463444	65.951981	13.399102	11.190562	0	6.6995511	0	36.764713	122.54904	2.2085397	0	11.365152	33.931049	0	0.83675987	0.64930445	0.14220694	0.16324012	0.35069552	0.02103317	266.52737	206.8185	45.2962	51.99575	111.70464	6.6995511	1.631	-1.6289999	1.631	-1.6289999	0.17657879	0.15837938	0.87244064	0.64237076	0.10652617	0.12755933	0.35762921	0.02103317	277.89252	204.60995	33.931049	40.6306	113.91318	6.6995511	0.17657879	0.15837938	19.322235	9	4.3795042	12.520611	5.7206497	2.745502	2.7548473	51.1991	19.200897	9.92904	2	0	0	0	18	11.365152	0	0	0	231.97258	65.220261	0	4.5025001	0	12.170284	0	50.935009	6.37115	38.288162	0	247.00458	0	2.7567475	10.24884	7.0856161	33.57106	50.935009	11.088251	2.7567475	247.00458	5.0846677	0	70.540001	0.74304438	318.52313	458.06415	5.2010002	4.5545192	-179.33345	-1299.9441	177.11235	-9.6327	8.4396296	-5.6346598	144.70377	50.053661	-0.44102007	52.732807	0.53286308	-4.8285379	-10.162785	32.402176	55.838173	19.145041	53.173824	4.7110105	-179.58041	-1292.6499	150.29462	-9.4734697	8.5302	-5.6402302	1.0608822	4976.6045	3.8238075	4.7529449	-163.54083	-1273.0168	141.68802	-9.6652298	8.6870098	-5.9496002	580.79199	300.07529	280.71667	503.00128	77.790688	526.63214	492.37704	19.358614	34.255081	0.5166657	0.4833343	0.86606103	0.13393898	0.90674829	0.84776837	349.00613	1.0450569	0.048056901	3.4547832	2.452651	0.75735354	325.6875
0	O=C(Nc1ccc(cc1)c1ccc(N=Nc2ccccc2)cc1)C	236.5	16	0.5	1	8	3.7569568	8.8094921	1659	32	18	41	58.979313	1.4385198	17	6	0.13953489	18	43	2	7	0.1627907	23	0	13.308229	11.505553	7.6547556	6.3034182	0	315.37601	24	0	20	0	0	0	3	1	0	0	26	16.777811	13.656489	11.70351	8.9931669	0	0.43739632	5.7004399	120	1.310007	1.5353243	-1.5353243	0.14468254	0.2125707	38.243385	68.849121	0	8.6190128	12.949531	0	0	77.946503	85.784325	18.842079	0	0	13.566921	0.13689101	0.917974	0.60404402	0.04217365	0.08202599	0.39595598	0.03985234	298.28442	196.27672	13.703812	26.653343	128.66106	12.949531	1.534	-1.5369999	1.534	-1.5369999	0.14471969	0.21210149	0.917974	0.60404402	0.04217365	0.08202599	0.39595598	0.03985234	298.28442	196.27672	13.703812	26.653343	128.66106	12.949531	0.14471969	0.21210149	18.781065	9.6297579	6.046401	12.462758	6.2650895	3.8780026	3.2533455	50.637482	21.522518	9.6237125	3	0	0	1	16	32.409	0	0	5.6825762	239.33595	33.048183	0	5.7273998	0	23.269535	23.862217	0	0	33.326015	0	235.73254	0	41.596256	9.6799698	23.862217	33.326015	0	0	32.652142	229.36139	5.2587838	33.326015	53.82	0.70218456	324.93777	449.13547	5.1630001	3.5413852	-161.88942	-1072.5322	92.449059	-8.5705299	8.5705299	-0.48212001	71.06884	4.7905807	-3.8600292	49.959511	0.023254041	-1.9304717	-0.13701367	5.1861753	0.4346869	11.246336	53.819538	3.1090636	-162.12555	-1064.6245	73.14682	-8.6233501	8.6233501	-0.56871998	0.51177114	8947.5479	5.326448	3.3007841	-147.85582	-1048.9622	75.701714	-8.6095505	8.6095505	-0.56308001	628.78326	367.94489	260.83841	585.87689	42.906422	564.42749	400.90863	107.1065	163.51886	0.58516967	0.41483036	0.93176275	0.068237215	0.89765024	0.63759428	358.34558	0.97592419	0.018897826	5.5704775	1.2251039	0.76576996	323.15625
0	O=C1C(C)C2CC(O)C3C11C2OC(OC1CC1C(C)(C)CCC(O)C31C)(C)C	236.8	8	0.375	0.60000002	5	2.8145432	9.4077826	1500	71	0	64	82.231133	1.2848614	36	8	0.11764706	0	68	1	8	0.11764706	67	0	18.066401	15.947229	11.131721	9.5315466	0	392.53598	28	0	23	0	0	0	0	5	0	0	32	20.438793	16.02458	12.870534	9.6148796	0	0.40790597	6	178	1.7399036	2.1930392	-2.1930392	0.095666423	0.17849688	127.96158	36.681259	8.458519	1.1085443	20.648346	0	0	72.300606	74.990707	0	0	0	13.566921	20.542593	0.85446769	0.48211682	0.090654328	0.14553232	0.51788318	0.054878	321.50122	181.40083	34.109512	54.757858	194.85825	20.648346	2.1949999	-2.194	2.1949999	-2.194	0.095671982	0.17821331	0.85446769	0.48211682	0.090654328	0.14553232	0.51788318	0.054878	321.50122	181.40083	34.109512	54.757858	194.85825	20.648346	0.095671982	0.17821331	19.933594	5.6177287	2.1823347	19.284231	5.4278493	2.1066766	3.7382824	68.494545	44.145451	10.368121	5	0	0	2	22	18.574432	0	0	0	283.46146	8.458519	27.133842	2.9158001	50.770454	5.6876111	71.736588	0	17.643185	0	0	0	75.473625	199.95609	10.32686	45.861992	50.770454	17.643185	25.874598	0	75.473625	5.6876111	199.95609	75.989998	0.7191506	376.25909	545.83276	3.26	2.262212	-218.71046	-2133.9448	-216.21109	-9.8491697	9.8491697	0.90763998	158.93179	42.85778	-9.5261965	58.418194	0.022841059	-0.76167583	1.2162068	16.674055	3.8817196	39.742722	67.944389	2.6706421	-219.42604	-2088.2185	-136.68964	-10.34721	10.34721	0.68888003	0.19752477	4261.9468	3.2950671	2.4340656	-205.9436	-2100.6431	-204.26852	-10.09737	10.09737	0.81435001	568.88123	412.78043	156.10081	496.83533	72.045914	906.05304	342.48517	256.67963	563.56787	0.72560036	0.27439964	0.87335509	0.12664491	1.5926927	0.60203284	393.44424	1.0157813	0.26007292	2.8458576	2.0066485	1.4513118	386.4375
0	O=C1C(O)=C2C(C)(C)CCCC2(C)c2c(O)c(O)c(c(O)c12)C(C)CO	237	10	0.5	1	5	2.9926832	9.1666193	1352	59	6	52	72.263092	1.3896749	26	11	0.2037037	6	54	2	11	0.2037037	46	0	15.550094	12.905777	8.8961592	7.4813805	0	362.422	26	0	20	0	0	0	0	6	0	0	28	19.601931	13.60193	11.985922	8.3920641	0	0.41210872	5.8073549	148	2.0836735	2.4928143	-2.4928143	0.087586939	0.158222	85.459412	34.149124	25.375559	0	60.079384	0	0	19.611166	83.692024	0	0	0	13.566921	38.8377	0.68821245	0.43159702	0.14525719	0.31178758	0.56840301	0.16653039	248.28729	155.70781	52.404621	112.484	205.06348	60.079384	2.4920001	-2.4920001	2.4920001	-2.4920001	0.087479934	0.15810594	0.68821245	0.43159702	0.14525719	0.31178758	0.56840301	0.16653039	248.28729	155.70781	52.404621	112.484	205.06348	60.079384	0.087479934	0.15810594	20.727041	6.8052931	2.865052	17.607857	5.7414145	2.4052513	3.8882308	57.348618	29.381382	9.4569006	6	0	0	5	15	13.566921	0	0	0	198.16046	42.292599	67.834602	3.3754001	101.54091	5.6876111	0	46.311485	33.418941	8.4290028	4.4107962	0	56.605217	149.03435	9.5906496	23.862217	101.54091	25.385227	38.126808	0	56.605217	26.613869	133.30406	118.22	0.75351608	360.7713	480.97446	3.5899999	5.0289645	-209.97086	-1694.5527	-239.57462	-8.8543301	8.8543301	-0.83477002	106.27827	16.010588	-0.24597667	70.081268	0.086221904	-3.8393309	1.9158686	12.605526	3.2707124	5.5788054	70.32724	4.4473243	-210.67366	-1672.7482	-208.23109	-8.8568401	8.8568401	-0.96985	0.84424651	4978.6074	3.706352	4.3071356	-196.59677	-1670.7877	-245.29024	-8.7625599	8.7625599	-0.82722002	556.76843	391.68042	165.088	378.51315	178.25528	976.06763	411.39929	226.59242	564.66833	0.70348895	0.29651105	0.67983949	0.32016054	1.7530944	0.73890561	359.4668	1.0502131	0.099397607	3.6558485	1.711008	1.1525934	345.09375
0	O=C(OCC)NC1C(N(C)C)C2CCC1(C)C2(C)C	237	8	0.5	1	4	2.8311772	8.2315969	636	34	0	47	63.85638	1.3586464	28	11	0.22916667	0	48	1	11	0.22916667	47	0	13.117082	11.353372	7.35115	4.9629254	0	268.401	19	0	15	0	0	0	2	2	0	0	20	14.422285	11.430721	8.7530546	4.9629254	0	0.5023343	5.321928	104	2.2427659	1.5471107	-1.5471107	0.23330274	0.21152161	105.51523	30.893412	0	8.6190128	0	0	19.199511	82.627686	56.243034	0	0	13.566921	2.503756	0.13689101	0.88911217	0.48567379	0.05075882	0.1108878	0.51432621	0.060128979	283.89838	155.07828	16.207567	35.407078	164.22716	19.199511	1.549	-1.548	1.549	-1.548	0.23305358	0.21124031	0.88911217	0.48567379	0.05075882	0.1108878	0.51432621	0.060128979	283.89838	155.07828	16.207567	35.407078	164.22716	19.199511	0.23305358	0.21124031	15.39	5.0800781	2.1776938	14.646308	4.8206573	2.0618494	3.7160435	48.874203	36.123795	7.57411	2	0	0	1	14	13.566921	0	0	5.6825762	254.71582	21.703266	0	2.4874001	18.01075	10.44095	18.963825	20.926258	4.4107962	65.794373	0	0	37.736813	157.16628	7.6032701	34.862103	3.1243138	22.421547	7.9639373	0	37.736813	28.242895	199.09843	41.57	0.6734069	319.30545	398.57181	2.641	3.5260494	-145.75777	-1141.7745	-81.174347	-9.03016	9.03016	1.45028	323.28867	209.61674	-4.1070991	66.971321	0.12860647	0.09063907	2.195343	39.859409	0.36099905	4.9855056	70.984764	2.809052	-146.29314	-1117.9404	-56.862282	-9.3676004	9.3676004	0.35120001	0.39358777	2542.6909	3.0779016	3.9168	-135.36847	-1113.7137	-89.126129	-8.9490805	8.9490805	0.65981001	507.49075	369.13184	138.35892	468.31921	39.171539	571.78522	214.17961	230.77292	357.60562	0.72736663	0.27263337	0.9228133	0.077186704	1.1266909	0.42203647	320.05484	0.93149304	0.30844069	2.5933373	1.8472205	1.4402729	288.14062
0	OC1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3CC(O)C2(O)C1	237	15	0.46666667	0.875	8	3.5509346	9.5103636	2351	63	0	78	89.046326	1.1416196	48	13	0.16049382	0	81	0	13	0.16049382	81	0	20.238617	18.896976	13.11165	12.371646	0	420.67798	30	0	27	0	0	0	0	3	0	0	33	21.896976	18.896976	14.026346	12.371646	0	0.37824166	6.044394	172	1.5297174	2.1455345	-2.1455345	0.098015897	0.18256009	192.11292	18.34063	0	0	30.972517	0	0	60.909191	119.84233	0	0	0	0	23.30262	0.87816489	0.45805433	0.052308992	0.12183513	0.54194564	0.069526136	391.20505	204.05414	23.30262	54.275139	241.42606	30.972517	2.148	-2.148	2.148	-2.148	0.097765364	0.18249534	0.87816489	0.45805433	0.052308992	0.12183513	0.54194564	0.069526136	391.20505	204.05414	23.30262	54.275139	241.42606	30.972517	0.097765364	0.18249534	23.168043	8.0939837	3.5702479	23.168043	8.0939837	3.5702479	6.2507257	81.93206	52.473934	12.144884	3	0	0	3	27	0	0	0	0	351.10397	0	40.700764	5.5542998	76.155678	0	12.937299	0	26.464777	0	0	0	207.55246	166.63008	12.19264	0	76.155678	26.464777	12.937299	0	207.55246	0	166.63008	60.689999	0.6537686	445.48019	643.46619	6.724	4.6116157	-220.41449	-2230.5603	-213.60316	-9.0845098	9.0845098	0.97201997	476.048	240.95422	1.0761719	119.79188	0.15618217	-1.8669932	2.1648762	82.932945	6.1434426	30.828806	118.55952	3.7921453	-221.18677	-2183.2456	-133.80048	-9.56036	9.56036	0.48868001	0.866934	8835.6016	4.5829296	4.0682302	-209.17952	-2209.8472	-202.40463	-9.2590504	9.2590504	0.84803998	709.71472	542.19464	167.52011	601.2041	108.51064	1164.634	359.83319	374.6745	804.80084	0.76396132	0.23603866	0.8471067	0.1528933	1.6409889	0.50701106	482.26758	0.9258706	0.099030472	3.9861026	2.3728414	1.254391	454.35938
0	O=C1CC2CC(CCC2(C)C2CCC3(C)C(=O)CCC3C12)C(=O)C	237	11	0.45454547	0.83333331	6	3.121716	8.8933659	1173	51	0	54	66.563652	1.2326603	30	4	0.070175439	0	57	3	4	0.070175439	54	0	15.268351	14.043606	9.8361177	9.2237453	1	330.46799	24	0	21	0	0	0	0	3	0	0	27	17.275656	14.275657	11.270528	9.5384769	0	0.44886449	5.7548876	142	1.6236885	1.3661295	-1.3661295	0.10210041	0.21770214	145.36421	0	25.375559	0	0	0	0	70.955559	37.495354	0	0	0	40.700764	0	0.87276697	0.46625715	0.12723304	0.12723304	0.53374285	0	279.19067	149.15167	40.700764	40.700764	170.73976	0	1.365	-1.3660001	1.365	-1.3660001	0.1018315	0.21742313	0.87276697	0.46625715	0.12723304	0.12723304	0.53374285	0	279.19067	149.15167	40.700764	40.700764	170.73976	0	0.1018315	0.21742313	17.415638	5.75	2.4056804	15.476366	5.082201	2.1180406	3.2772501	59.369789	35.670212	9.3243084	3	0	0	0	18	40.700764	0	0	0	225.73601	25.375559	0	3.9823999	0	17.062834	71.586647	0	22.05398	0	0	0	150.94725	99.978043	9.1295004	71.586647	0	22.05398	0	0	150.94725	17.062834	99.978043	51.209999	0.69592583	319.89145	474.86096	2.2390001	3.5421445	-176.26454	-1483.4673	-145.24959	-10.10948	10.10948	0.66391999	88.235916	24.790411	-1.2107506	42.512531	0.022717258	-5.9716468	0.21207039	9.1428299	0.02809138	11.555359	43.723282	3.0491345	-176.77499	-1460.2361	-87.511864	-10.44859	10.44859	0.51389003	0.75694209	4760.6328	3.7954881	3.3965766	-166.23981	-1462.9352	-147.37285	-10.34745	10.34745	0.59228998	542.50153	387.89655	154.60498	460.03003	82.471481	529.47876	211.1904	233.29156	318.28839	0.7150147	0.28498533	0.84797925	0.15202074	0.975995	0.38928998	353.27502	0.98285013	0.12787238	3.3957565	1.5188867	1.2142969	336.23438
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1ccc(cc1)C(=O)O)C	237	14	0.5	1	7	3.5547016	9.5306635	2425	53	18	48	72.980453	1.520426	18	7	0.13725491	18	51	4	8	0.15686275	29	0	16.110905	13.505553	9.282897	7.309401	0	398.418	30	0	24	0	0	0	2	4	0	0	33	21.250347	15.965891	14.469234	10.343337	0	0.37824166	6.044394	160	1.4568214	2.3907161	-2.3907161	0.12182015	0.14989458	17.213238	92.915283	0	0	20.648346	27.65803	0	104.53201	73.529427	0	0	0	32.816418	15.535081	0.74884129	0.58831805	0.12563796	0.25115868	0.41168192	0.12552072	288.18994	226.41293	48.351498	96.657875	158.43489	48.306377	2.392	-2.3929999	2.392	-2.3929999	0.12165552	0.14960301	0.74884129	0.58831805	0.12563796	0.25115868	0.41168192	0.12552072	288.18994	226.41293	48.351498	96.657875	158.43489	48.306377	0.12165552	0.14960301	23.168043	10.29244	5.0101776	15.512913	6.7877164	3.2686787	3.5099084	59.650272	24.893726	11.308163	5	0	0	3	17	19.249496	0	0	0	241.54449	62.914753	40.700764	5.1248002	3.1243138	15.760995	23.862217	50.770454	30.233366	19.971104	0	234.60483	0	41.596256	11.57491	47.724434	16.78553	53.894768	9.5567245	13.513671	229.36139	15.760995	33.326015	90.199997	0.748411	384.84781	532.35187	4.2010002	9.7842979	-217.41704	-1652.4694	-27.495239	-9.0607595	9.0607595	-1.05305	127.56857	12.303716	-0.68177146	70.512054	0.14654608	-7.3960414	2.2789237	6.4346061	0.4724066	35.892723	71.193832	0							0.95203978	9065.8379	4.7701769	8.8144608	-200.28499	-1619.2841	-39.6814	-8.94559	8.94559	-1.01401	654.99335	361.22934	293.76401	497.16226	157.83109	864.06055	702.97729	67.465309	161.08327	0.55150074	0.44849923	0.7590341	0.24096593	1.3191898	1.0732586	406.07712	1.0504986	0.052759729	4.3481755	2.2168105	0.99875355	379.26562
0	Clc1cc(Cl)c(NN=C(c2sc3ccccc3[nH0]2)C(=O)N)cc1Cl	237	12	0.5	1	6	3.3797874	8.8757353	1395	37	15	33	66.577431	2.017498	9	5	0.14285715	16	35	2	6	0.17142858	17	0	14.970552	7.9641018	8.5448627	3.9820509	0	399.689	24	0	15	3	0	0	4	1	0	1	26	17.26722	9.4387932	11.452397	5.6161566	0	0.43739632	5.7004399	126	1.5525542	1.8153136	-1.8153136	0.14887089	0.20081255	8.6756124	52.550659	0	52.317207	0	12.949531	0	40.949314	125.51055	0	13.296394	0	19.249496	6.6511192	0.88303429	0.61916888	0.0779787	0.11696571	0.38083112	0.038987011	293.29974	205.65688	25.900616	38.850147	126.49301	12.949531	1.8150001	-1.816	1.8150001	-1.816	0.14876033	0.20099118	0.88303429	0.61916888	0.0779787	0.11696571	0.38083112	0.038987011	293.29974	205.65688	25.900616	38.850147	126.49301	12.949531	0.14876033	0.20099118	18.781065	8.1314831	4.4114585	17.044237	7.3469348	3.9731679	5.2176208	47.043137	15.656863	9.8280888	3	0	0	2	14	28.670536	0	0	27.163528	221.10127	41.723797	0	4.6368999	32.897186	42.689289	23.862217	0	0.92957383	16.663008	0	119.25085	0	151.48036	10.14661	23.862217	33.448536	0	0.92957383	66.933914	105.85911	8.0155315	148.72362	80.370003	0.94329673	332.14987	423.71503	4.6420002	3.4600015	-195.40015	-1212.707	72.546028	-8.8191795	8.8191795	-1.21099	74.488968	16.43152	-1.4954734	47.888329	0.008670252	-2.795455	0.72926581	4.6079903	9.3606853	4.8231902	49.383804	3.7047987	-194.53741	-1210.5092	54.248199	-9.2769403	9.2769403	-1.26351	0.59110963	8186.1113	4.5256162	3.2854702	-173.1194	-1178.2701	69.87838	-8.5213604	8.5213604	-1.4234999	581.89575	253.63542	328.26035	528.04187	53.853893	460.34827	596.12079	74.624916	135.77248	0.43587777	0.56412226	0.90745097	0.092549041	0.79111814	1.024446	343.6944	1.2400666	0.00122162	4.2384734	1.8946955	0.1481418	322.3125
0	O=C(N)NN=C(C)C(=O)Nc1ccccc1	237	10	0.5	1	5	3.1279955	7.6687212	505	18	6	28	48.367107	1.7273967	12	7	0.25	6	28	3	8	0.2857143	19	0	8.7278118	5.8867512	4.5548205	2.6606836	0	220.23199	16	0	10	0	0	0	4	2	0	0	16	11.966255	6.8449349	7.5922241	3.7271802	0	0.54356444	5	72	2.2011158	1.8547987	-1.8547987	0.17990766	0.18904014	19.495708	21.326929	6.6995511	34.476051	0	12.949531	17.440542	43.257484	36.764713	0	9.4210396	17.442276	13.566921	6.7880106	0.71544617	0.53098989	0.15773235	0.28455383	0.46901014	0.12682147	171.44148	127.24044	37.797207	68.187279	112.38831	30.390074	1.854	-1.855	1.854	-1.855	0.18015103	0.18921833	0.71544617	0.53098989	0.15773235	0.28455383	0.46901014	0.12682147	171.44148	127.24044	37.797207	68.187279	112.38831	30.390074	0.18015103	0.18921833	14.0625	7.3499999	5.7777777	9.9245653	5.0543537	3.8960924	3.1351416	31.605516	15.694484	5.9289784	3	0	0	3	6	36.554882	0	0	32.846104	108.45092	43.789177	0	0.66930002	50.785416	30.856237	23.862217	0	0	16.663008	0	88.215919	0	59.944977	6.0899801	47.724434	16.663008	17.888229	0	53.664684	88.215919	12.845488	33.326015	96.580002	0.77320576	239.62875	284.82974	0.23800001	5.7499266	-126.30968	-689.7489	-1.17123	-8.6115799	8.6115799	-0.1842	40.847404	9.7006741	-4.2724853	22.374235	0.002059229	-6.0188656	0.73696631	1.6955534	2.3896523	6.3379188	26.646719	5.5963573	-126.62992	-688.38037	-6.8315201	-8.5362501	8.5362501	-0.31470001	0.60989952	2581.7351	3.4238572	5.4783401	-112.95708	-668.49603	-11.78992	-8.5367098	8.5367098	-0.48699	447.89243	265.8638	182.02863	343.13855	104.75388	492.9115	337.66309	83.835182	155.2484	0.59358853	0.40641147	0.76611823	0.23388177	1.1005131	0.75389332	246.23587	1.025602	0.005108506	3.4428148	1.7419163	0.2460711	214.73438
0	O=C1C(=C)C2CC(OC(=O)C)C3C1(C2OC(=O)C)C(OC(=O)C)CC1C(C)(C)CCC(OC(=O)C)C31C	237.39999	10	0.5	1	5	3.12044	10.22636	3308	80	0	75	104.6049	1.3947319	38	15	0.1923077	0	78	6	16	0.20512821	72	0	22.751221	19.076986	13.004342	10.224416	1	518.60297	37	0	28	0	0	0	0	9	0	0	40	27.662407	19.833981	17.077019	10.92428	0	0.32120815	6.321928	210	2.0001423	3.0346708	-3.0346708	0.085459642	0.10272431	211.48306	45.212032	0	8.458519	0	58.833996	0	37.013794	78.544304	0	0	0	67.834602	10.015024	0.73582363	0.37381032	0.1504645	0.26417637	0.62618965	0.11371188	380.7117	193.40771	77.849632	136.68362	323.98761	58.833996	3.0339999	-3.0350001	3.0339999	-3.0350001	0.085365854	0.10280066	0.73582363	0.37381032	0.1504645	0.26417637	0.62618965	0.11371188	380.7117	193.40771	77.849632	136.68362	323.98761	58.833996	0.085365854	0.10280066	29.969999	10.43787	4.7098236	25.821617	8.9542475	4.027802	6.2490034	81.836136	53.995865	13.297166	5	0	0	0	23	67.834602	0	0	0	341.1698	77.307541	0	3.3208001	0	36.669468	189.18523	0	13.232388	3.185575	0	0	75.473625	265.3829	12.9622	163.31064	0	13.232388	29.060171	0	75.473625	36.669468	265.3829	122.27	0.75712144	517.39532	684.96667	3.0409999	5.783998	-302.96951	-3230.1013	-213.75723	-10.07672	10.07672	-0.26547	274.63809	131.51117	-6.2587023	78.269623	0.077431656	-3.7133605	-0.057610538	38.370045	0.41902962	26.617451	84.498329	6.1579275	-303.9498	-3143.0701	-124.65017	-10.58453	10.58453	-0.23489	1.1043694	7273.3975	3.7449942	5.747159	-283.6825	-3170.2778	-230.54568	-10.29393	10.29393	-0.26701999	678.8443	472.61334	206.23096	536.78351	142.06081	1433.9089	625.91095	266.38239	807.99792	0.69620287	0.30379716	0.79073137	0.20926861	2.1122794	0.92202431	523.7713	1.0364934	0.38479516	2.7339075	2.52038	1.6958936	500.34375
0	O=C1Cc2c1c(C)c1CC(=O)c1c2C	237.5	7	0.42857143	0.75	4	2.4227684	7.3422251	265	23	6	24	31.800268	1.3250113	10	2	0.07692308	6	26	2	2	0.07692308	18	0	8.23071	7.4142137	4.8224621	4.4142137	0	186.20999	14	0	12	0	0	0	0	2	0	0	16	10.033015	8.0330153	6.6090608	5.4543605	0	0.64206427	5	84	1.861094	0.78296024	-0.78296024	0.21456908	0.37254956	64.473564	0	0	16.917038	0	0	0	46.329514	0	0	0	0	27.133842	0	0.82477784	0.4744041	0.17522214	0.17522214	0.5255959	0	127.72012	73.463356	27.133842	27.133842	81.390602	0	0.78399998	-0.78399998	0.78399998	-0.78399998	0.21428572	0.37244898	0.82477784	0.4744041	0.17522214	0.17522214	0.5255959	0	127.72012	73.463356	27.133842	27.133842	81.390602	0	0.21428572	0.37244898	9.2421875	2.7692308	0.99000001	6.656281	1.9386904	0.6781162	0.92174774	29.39193	12.84807	5.2516003	2	0	0	0	10	27.133842	0	0	0	103.68513	16.917038	0	1.78098	0	11.375222	0	0	66.837883	37.736813	0	0	0	66.652031	5.1985002	47.724434	0	0	19.113449	0	37.736813	11.375222	66.652031	34.139999	0.74480867	154.85396	250.0105	1.76	0.020223748	-100.22598	-538.05652	31.460501	-9.6261196	9.6261196	-0.99382001	53.314571	37.676331	-0.29347771	18.531439	0.000112472	-3.4930036	-4.8071766	2.6945713	0.34056282	-0.7807045	18.824915	0.022825424	-100.51884	-536.47815	-12.33929	-9.7236404	9.7236404	-1.07689	0.000496549	1261.7587	2.6030748	0.042154476	-93.703072	-527.20093	0.23356999	-9.6572905	9.6572905	-0.98958999	375.01382	247.4213	127.59251	310.41336	64.600464	193.9783	100.03253	119.82879	93.94577	0.65976584	0.34023416	0.82773846	0.17226157	0.51725644	0.26674357	205.19852	0.98304379	0.060291842	2.0988643	1.9875258	0.51536345	189.42188
0	O=C1C=C2CC(O)CCC2(C)C2CCC3(C)C(=O)CCC3C12	237.5	10	0.5	1	5	2.9304628	8.6576719	889	47	0	48	60.401257	1.2583596	26	3	0.05882353	0	51	3	3	0.05882353	48	0	13.600209	12.336499	8.8236961	8.1572495	0	302.414	22	0	19	0	0	0	0	3	0	0	25	15.698306	12.698306	10.359844	8.6277933	0	0.47938794	5.643856	132	1.6741971	1.414673	-1.414673	0.14829507	0.2767238	106.80519	13.4357	8.458519	8.458519	10.324173	0	0	64.462784	39.703896	0	0	0	27.133842	7.7675405	0.84217232	0.48531836	0.12179851	0.15782771	0.51468164	0.036029197	241.32462	139.06805	34.901382	45.225555	147.4821	10.324173	1.416	-1.415	1.416	-1.415	0.14830509	0.27632508	0.84217232	0.48531836	0.12179851	0.15782771	0.51468164	0.036029197	241.32462	139.06805	34.901382	45.225555	147.4821	10.324173	0.14830509	0.27632508	15.5232	4.9970255	2.0424616	13.719677	4.3891015	1.7859179	2.737139	53.182617	30.339382	8.418788	3	0	0	1	17	27.133842	0	0	0	202.57753	16.917038	13.566921	3.0581999	25.385227	11.375222	54.193081	0	13.232388	3.185575	0	17.643185	132.07884	66.652031	8.3106804	47.724434	25.385227	13.232388	9.6542244	0	149.72202	11.375222	66.652031	54.369999	0.70749336	286.55017	427.44427	1.488	5.4043021	-162.74728	-1306.0632	-127.4368	-10.00177	10.00177	-0.00553	74.551811	21.558044	-0.68127424	39.117039	0.15059793	-5.3533936	0.32430378	7.7486434	0.12076406	5.6531816	39.798313	4.8947597	-163.22432	-1283.8909	-94.179298	-10.18902	10.18902	-0.18497001	0.98152506	3344.554	3.3255858	5.3898907	-153.2574	-1286.7698	-129.58968	-10.16819	10.16819	-0.09031	498.91302	358.25699	140.65602	404.91931	93.993713	507.2919	199.02827	217.60098	308.26364	0.71807504	0.28192493	0.81160301	0.18839699	1.0167943	0.39892378	319.54099	1.003968	0.17964628	2.971859	1.5220422	1.2596135	301.21875
0	O=C1CCC2C3CCC4(C)CC(O)(C#C)CCC4(C)C3CCC12C	237.5	11	0.45454547	0.83333331	6	3.0910149	8.8946819	1152	54	0	56	65.104378	1.1625782	32	5	0.084745765	0	59	1	6	0.10169491	57	1	15.528824	14.673362	9.9100418	9.4823103	0	328.496	24	0	22	0	0	0	0	2	0	0	27	17.380468	15.380469	11.175016	10.097666	0	0.44886449	5.7548876	146	1.6500769	1.4579314	-1.4579314	0.14498796	0.2582624	136.66289	0	12.723906	0	10.324173	0	0	69.610504	72.051529	25.854858	0	0	13.566921	7.7675405	0.90917367	0.5418008	0.061207019	0.090826325	0.45819917	0.029619301	316.90369	188.85135	21.334461	31.658634	159.71097	10.324173	1.459	-1.4579999	1.459	-1.4579999	0.1446196	0.25857338	0.90917367	0.5418008	0.061207019	0.090826325	0.45819917	0.029619301	316.90369	188.85135	21.334461	31.658634	159.71097	10.324173	0.1446196	0.25857338	17.415638	5.2608695	2.198097	15.810023	4.7548413	1.9803782	3.1322563	61.661377	35.940624	9.52876	2	0	0	1	21	13.566921	0	0	0	282.34436	8.458519	13.566921	4.3526082	25.385227	5.6876111	23.862217	17.030573	44.72057	0	0	0	169.81564	99.978043	9.5133801	23.862217	25.385227	13.232388	17.030573	0	169.81564	37.175793	99.978043	37.299999	0.66544139	348.56232	493.65131	4.3940001	2.6757565	-169.00703	-1466.6282	-47.978741	-9.7210598	9.7210598	0.84773999	376.16629	183.48708	-1.7506235	103.29439	0.029166948	-2.1467996	3.9033384	55.20052	0.22415459	30.308617	105.03365	3.0205982	-169.49727	-1432.6531	-10.75722	-9.9138098	9.9138098	0.53021002	0.63032359	4381.5488	3.6521516	2.612119	-159.8868	-1444.05	-57.778481	-9.9074402	9.9074402	0.713	546.57855	373.07025	173.50829	479.71039	66.868141	544.30951	252.97508	199.56197	291.33441	0.68255562	0.31744438	0.87766051	0.1223395	0.99584866	0.46283391	354.96487	0.92697281	0.14947996	3.1479442	1.6650537	1.2170782	354.375
0	O=C1CCC2C3CCC4CC(O)(C#C)CCC4(C)C3CCC12C	237.5	11	0.45454547	0.83333331	6	3.1015382	8.7622452	1054	49	0	53	62.134399	1.1723472	30	4	0.071428575	0	56	1	5	0.089285716	54	1	14.606174	13.750712	9.5581064	9.1303759	0	314.46899	23	0	21	0	0	0	0	2	0	0	26	16.457819	14.457819	10.823081	9.7457304	0	0.46357921	5.7004399	138	1.5975267	1.416734	-1.416734	0.14920396	0.26577908	128.13213	0	12.723906	0	10.324173	0	0	69.610504	53.303848	25.854858	0	0	13.566921	7.7675405	0.90146214	0.52944976	0.066403769	0.098537885	0.47055024	0.032134116	289.62524	170.10367	21.334461	31.658634	151.18021	10.324173	1.4170001	-1.416	1.4170001	-1.416	0.14890614	0.26624295	0.90146214	0.52944976	0.066403769	0.098537885	0.47055024	0.032134116	289.62524	170.10367	21.334461	31.658634	151.18021	10.324173	0.14890614	0.26624295	16.467455	5.2471604	2.2171831	14.883497	4.7196002	1.9869857	3.0540938	58.567791	33.754211	9.103034	2	0	0	1	20	13.566921	0	0	0	255.14445	8.458519	13.566921	3.962508	25.385227	5.6876111	23.862217	17.030573	49.131367	0	0	0	169.81564	66.652031	9.0516796	23.862217	25.385227	17.643185	17.030573	0	169.81564	37.175793	66.652031	37.299999	0.67019218	321.28387	469.22211	3.9949999	2.7619927	-162.29478	-1381.9663	-65.255096	-10.04647	10.04647	0.98816001	96.772705	23.577026	-1.4235399	44.209976	0.014680907	-4.6416578	0.35680237	9.1654835	0.086343177	19.44873	45.633518	2.9058886	-162.72757	-1362.2485	-13.72696	-10.40385	10.40385	0.77060002	0.49358717	4209.8096	3.6588306	2.8024087	-153.42343	-1364.5416	-63.70002	-10.27741	10.27741	0.88330001	533.93262	369.15143	164.7812	462.26501	71.667603	523.08759	233.33018	204.37021	289.75739	0.69138205	0.30861798	0.86577404	0.13422593	0.97968835	0.43700305	347.60312	0.9376201	0.1578528	3.1520724	1.5180038	1.2523402	335.39062
0	O=C1NC(C)=C(C(=O)C)C(N1)c1ccccc1	237.5	7	0.42857143	0.75	4	2.6901865	7.9145288	480	26	6	31	48.171402	1.5539161	14	4	0.125	6	32	3	4	0.125	23	0	9.7805986	7.9641018	5.4349575	3.9880338	0	230.267	17	0	13	0	0	0	2	2	0	0	18	12.413849	8.9996357	8.0922241	5.3045306	0	0.54234898	5.1699252	86	2.0973713	1.5216985	-1.5216985	0.21094675	0.21494476	34.500408	28.738277	0	25.696545	0	0	17.440542	39.703896	61.274521	0	0	13.566921	13.566921	0.27378201	0.80896312	0.54687786	0.11674652	0.19103689	0.45312214	0.074290372	189.91365	128.38603	27.407623	44.848167	106.37577	17.440542	1.522	-1.522	1.522	-1.522	0.2109067	0.21484888	0.80896312	0.54687786	0.11674652	0.19103689	0.45312214	0.074290372	189.91365	128.38603	27.407623	44.848167	106.37577	17.440542	0.2109067	0.21484888	13.432098	5.7600002	3.0625	9.7758627	4.1009769	2.142355	2.3582699	36.0191	18.540897	6.5470977	2	0	0	2	10	27.133842	0	0	11.365152	148.976	32.598614	0	1.999	36.0215	10.517568	23.862217	0	3.185575	5.9423227	0	88.215919	3.9819686	90.514244	6.4342399	47.724434	0	36.0215	13.109866	0	88.215919	10.517568	66.652031	58.200001	0.73098707	234.76181	315.0083	1.295	3.747411	-126.2457	-786.38489	-27.56263	-9.1557703	9.1557703	0.033220001	36.627605	5.9050283	-6.5830851	21.391968	0.086672649	-3.9939837	0.22918515	2.4740622	0.62075192	6.5406885	27.975052	3.2802696	-126.56038	-781.52905	-35.977329	-9.4115801	9.4115801	-0.14040001	0.57145286	1857.3848	2.8401096	3.6582637	-115.69061	-768.19043	-43.47794	-9.0433598	9.0433598	-0.1582	430.98798	256.60962	174.37836	343.91196	87.076012	390.55984	265.40387	82.231255	125.15597	0.59539855	0.40460145	0.79796183	0.20203814	0.90619659	0.61580342	257.99536	0.9942041	0.21706793	2.4427514	1.6570978	1.1380913	231.60938
0	O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=C(C#N)C(=O)OCC	237.5	14	0.5	1	7	3.555939	8.7184134	1367	32	11	35	58.895714	1.6827347	12	8	0.22222222	11	36	3	9	0.25	21	1	12.184227	9.248559	6.6840415	4.7665076	0	312.28101	23	0	16	0	0	0	2	5	0	0	24	16.819626	10.828063	11.045244	6.548008	0	0.43892586	5.5849624	112	1.7599536	1.8937652	-1.8937652	0.16067168	0.24046829	51.769409	57.367802	39.425083	0	0	6.6995511	14.708499	67.767296	0	0	17.742489	0	47.497971	5.0075121	0.76000977	0.44812244	0.17048031	0.2399902	0.55187756	0.069509909	234.07208	138.01526	52.505482	73.913528	169.97035	21.408051	1.895	-1.893	1.895	-1.893	0.16042216	0.24035922	0.76000977	0.44812244	0.17048031	0.2399902	0.55187756	0.069509909	234.07208	138.01526	52.505482	73.913528	169.97035	21.408051	0.16042216	0.24035922	19.326389	9.4746094	5.5	12.82892	6.1605868	3.5202787	3.4362469	42.371517	19.824484	8.2395239	2	0	0	0	13	31.30941	0	0	0	190.871	77.263649	0	3.3248839	0	14.83108	34.862103	119.52237	5.4488211	12.692922	0	114.4935	17.643185	36.082764	8.1021404	51.455067	31.059357	50.935009	25.236143	11.391144	105.85911	46.314907	33.326015	109.05	0.80285096	307.9856	388.96509	2.727	8.952323	-183.15457	-1118.8237	-3.2430799	-9.3450603	9.3450603	-1.95224	43.241238	9.8869915	-5.3257141	32.195244	0.000465927	-13.150359	0.94508123	3.1554947	0.20507747	-2.94204	37.520958	9.062891	-183.59886	-1108.4862	-3.4386899	-9.3193102	9.3193102	-1.9236799	2.0175633	6346.4277	4.5080829	9.2462406	-167.7159	-1093.1587	-17.10006	-9.4172297	9.4172297	-1.98658	553.24823	320.47992	232.7683	431.75375	121.49446	607.30945	440.63037	87.711624	166.67906	0.57926971	0.42073032	0.78039789	0.21960208	1.0977161	0.79644251	325.44336	1.0998836	0.014020505	4.4965706	1.6253394	0.53243089	283.92188
0	[Cl+3]([O-])([O-])([O-])[O-].[s+]1c(cc(cc1C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1	237.5	12	0.91666669	11	1	3.390569	9.2714367	1874	40	24	50	85.48542	1.7097083	18	5	0.096153848	24	52	1	5	0.096153848	27	0	18.214834	13.314955	11.41726	7.6367512	0	467.92899	32	0	24	1	0	0	1	5	0	1	34	22.97648	16.062267	15.292827	11.082483	0	0.35236704	6.0874629	160	0.0000000243	2.4367669	-2.4367669	0.15830018	0.13052608	33.4179	72.511559	0	12.803615	4.1846013	0	32.710148	53.436695	134.80394	14.74075	0	64.77565	13.566921	0.13689101	0.73603934	0.6439445	0.17955044	0.26396066	0.3560555	0.08441022	321.71448	281.46085	78.479462	115.37421	155.62782	36.894749	2.438	-2.437	2.438	-2.437	0.15832649	0.13048831	0.73603934	0.6439445	0.17955044	0.26396066	0.3560555	0.08441022	321.71448	281.46085	78.479462	115.37421	155.62782	36.894749	0.15832649	0.13048831	26.602076	13.185255	9.6523666	20.762114	10.203238	7.4244843	6.6200247	64.432274	29.087727	12.635842	5	0	2	1	23	78.342575	0	34.501369	5.6825762	298.47998	19.649082	0	6.1402998	0	23.269535	100.00406	0	25.220617	0	0	310.84927	0	34.034435	11.67392	123.86628	0	0	1.3584013	31.682625	299.93414	5.2587838	31.277687	97.379997	0.81365871	437.08868	575.09247	8.1190004	20.519896	-246.17789	-1853.0038	346.07141	-9.8529701	9.8529701	-3.6433101	80.552696	7.9042149	-7.6485105	56.210972	0.010598686	-56.950649	-1.698734	9.5575294	12.886406	8.5681133	63.859482	21.142994	-247.12183	-1833.0737	439.4173	-9.5196695	9.5196695	-4.1182799	6.5543127	11482.408	4.9536638	21.41917	-227.45259	-1828.4519	71.549278	-9.8312902	9.8312902	-4.184	715.8382	338.6806	377.15759	543.44806	172.39015	825.70331	919.13306	38.477001	93.429764	0.4731245	0.5268755	0.75917721	0.24082278	1.1534775	1.2839955	464.52621	1.1446491	0.036202282	4.354733	2.8672144	0.82857054	408.79688
0	[nH0]1c(C)ccc2cc3[nH0]c(C)ccc3cc12	237.5	9	0.44444445	0.80000001	5	2.8030808	7.6960397	414	25	14	28	36.283421	1.2958364	12	2	0.06666667	16	30	0	2	0.06666667	14	0	9.3585291	8.4641018	5.3704948	4.4760675	0	208.26399	16	0	14	0	0	0	2	0	0	0	18	11.120955	9.7067423	7.7203469	6.0873537	0	0.58587331	5.1699252	88	1.6815349	0.78325558	-0.78325558	0.091857478	0.32155508	43.408497	38.991417	0	0	0	0	0	86.514969	24.509808	0	0	0	11.365152	0	0.94450337	0.5976367	0.055496659	0.055496659	0.4023633	0	193.4247	122.38993	11.365152	11.365152	82.399918	0	0.78200001	-0.78399998	0.78200001	-0.78399998	0.092071608	0.32142857	0.94450337	0.5976367	0.055496659	0.055496659	0.4023633	0	193.4247	122.38993	11.365152	11.365152	82.399918	0	0.092071608	0.32142857	11.111111	4.3491125	2.2041523	7.4682131	2.8372352	1.4058399	1.3243173	34.841515	15.758484	6.5307479	2	0	0	0	10	11.365152	0	0	0	158.08495	26.798204	0	3.3998401	0	33.57106	0	0	5.513495	0	0	115.29331	0	66.652031	6.6518002	0	33.57106	0	5.513495	9.4342031	105.85911	0	66.652031	25.780001	0.68595529	204.78984	303.6116	3.2437999	0.038327537	-102.79221	-615.06732	73.806976	-8.5570202	8.5570202	-1.03416	45.679253	3.1830585	-1.9655668	38.3465	0.0000165	-1.0213516	0.50095272	3.7153292	0.069512784	-0.066607006	40.312069	0.045287967	-102.91636	-613.78888	54.421421	-8.5064497	8.5064497	-1.12939	0.0000673	2068.4038	3.1514511	0.026702059	-93.9925	-600.44781	56.717731	-8.6558399	8.6558399	-1.2052	438.2691	269.64005	168.62906	416.7756	21.493505	210.85852	132.20518	101.01099	78.653336	0.61523855	0.38476145	0.95095819	0.0490418	0.48111653	0.30165297	233.64719	0.94752938	0.009143197	3.5249705	1.4740707	0.33705792	219.79688
0	O=C1C(=C)C2CC(OC(=O)C)C3C1(C2O)C1OC(=O)C32C(OC(=O)C)CCC(C)(C)C2C1	237.89999	9	0.44444445	0.80000001	5	2.9630599	9.7988253	2190	77	0	62	87.914352	1.4179734	30	9	0.13636364	0	66	5	10	0.15151516	61	0	18.881937	15.576985	11.36859	8.9744158	1	446.496	32	0	24	0	0	0	0	8	0	0	36	23.377951	16.25663	14.894496	9.5582552	0	0.36708876	6.1699252	194	1.7519393	2.7794781	-2.7794781	0.097807884	0.14035161	135.59923	45.212032	0	8.458519	10.324173	44.125496	0	37.013794	59.796623	0	0	0	54.267685	15.278809	0.69762665	0.405673	0.169594	0.30237335	0.59432697	0.13277934	286.0802	166.3569	69.546494	123.99616	243.71945	54.449669	2.7809999	-2.78	2.7809999	-2.78	0.097806543	0.14028777	0.69762665	0.405673	0.169594	0.30237335	0.59432697	0.13277934	286.0802	166.3569	69.546494	123.99616	243.71945	54.449669	0.097806543	0.14028777	23.728395	7.4979844	2.8320312	20.562931	6.4663434	2.4340496	4.1552176	68.65979	42.376209	11.141252	5	0	0	1	20	54.267685	0	0	0	252.94446	60.095287	13.566921	1.7237999	25.385227	28.924004	154.32312	0	13.232388	3.185575	0	0	75.473625	165.40485	10.87268	128.44853	25.385227	13.232388	29.060171	0	75.473625	28.924004	165.40485	116.2	0.78327698	410.07635	570.03589	1.076	4.1156263	-262.10483	-2514.0193	-178.43155	-9.9988899	9.9988899	-0.083700001	253.38478	127.1702	-5.5115194	74.332039	0.046055041	-8.3926048	-0.58666694	27.509153	7.9063635	24.913998	79.843559	4.1874542	-262.93018	-2465.7551	-112.71526	-10.40004	10.40004	-0.073239997	0.81445593	5236.1699	3.4245071	4.4483042	-245.0574	-2477.605	-194.31989	-10.17463	10.17463	-0.068599999	601.87988	382.84427	219.03561	441.74118	160.1387	1064.6899	608.91901	163.80865	455.77087	0.63608086	0.36391914	0.73393577	0.26606423	1.7689408	1.0116953	421.73709	1.096747	0.53201646	2.582078	1.9485239	1.8833537	407.10938
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CC=Cc1ccccc1	238	14	0.5	1	7	3.5290215	9.3221474	2060	48	12	45	70.029251	1.5562055	17	5	0.10416666	12	48	6	7	0.14583333	30	0	15.086341	12.428204	8.7055464	6.4820509	0	371.396	28	0	22	0	0	0	3	3	0	0	31	19.672998	14.681434	13.575387	9.2828226	0	0.39893496	5.9541965	150	1.4059291	2.3023021	-2.3023021	0.11899647	0.15564592	38.243385	70.759781	6.6995511	8.6190128	10.324173	25.899061	0	26.718348	122.54904	0	9.4210396	3.8753545	27.133842	7.7675405	0.79050881	0.55156308	0.10831184	0.20949119	0.44843695	0.10117935	283.01016	197.46516	38.776737	74.999969	160.54497	36.223236	2.302	-2.302	2.302	-2.302	0.11902694	0.15551694	0.79050881	0.55156308	0.10831184	0.20949119	0.44843695	0.10117935	283.01016	197.46516	38.776737	74.999969	160.54497	36.223236	0.11902694	0.15551694	21.240376	9.4276857	4.396462	14.239378	6.2180619	2.8661685	3.1621907	55.761482	23.140518	10.543211	4	0	0	2	17	36.554882	0	0	9.4210396	232.43556	47.756683	13.566921	3.0576999	21.012543	13.274315	47.724434	25.385227	6.37115	55.931343	0	199.31845	17.643185	2.7567475	10.85375	47.724434	16.663008	46.39777	12.7423	8.0001755	194.07503	30.9175	32.897186	82	0.74825716	358.01013	496.34805	3.753	6.9480309	-200.71542	-1486.0647	57.08009	-8.7483997	8.7483997	-0.97570002	103.64114	26.99024	0.18398567	54.497742	0.044024646	-9.9004383	0.46100467	4.7458615	0.59643638	16.902267	54.313755	6.2270107	-201.1172	-1472.9766	16.919531	-8.9420605	8.9420605	-1.0022	0.97973132	7458.8696	4.4814434	6.9043689	-183.56187	-1454.7452	23.3269	-8.7307196	8.7307196	-1.05278	637.52435	369.99182	267.53253	532.78979	104.73454	851.72113	615.85986	102.45928	235.86127	0.58035713	0.41964284	0.83571678	0.1642832	1.3359822	0.96601784	381.28882	1.0581082	0.10819139	4.4498239	1.7327183	1.4636564	351
0	O=C1N(C)C(=CC=C)C(=CC)C(O)=C1C1=NNC(=O)C1=CNc1cc[nH0]cc1	238	14	0.5	1	7	3.4684141	9.3384399	2004	48	6	47	77.551964	1.6500418	19	7	0.14285715	6	49	8	11	0.22448979	35	0	15.43126	11.825909	8.4575434	5.1789742	0	377.40399	28	0	20	0	0	0	5	3	0	0	30	20.258783	13.853006	13.489601	7.2887883	0	0.38983503	5.9068904	144	1.7160596	2.5192263	-2.5192263	0.10912368	0.14224765	91.230927	62.229012	15.318564	8.6190128	10.324173	25.899061	0	72.258308	46.811077	0	9.4210396	3.8753545	32.953308	7.7675405	0.79100621	0.44759071	0.11532287	0.20899379	0.55240929	0.09367092	305.88794	173.08662	44.596203	80.819435	213.62074	36.223236	2.517	-2.5179999	2.517	-2.5179999	0.10925705	0.14217633	0.79100621	0.44759071	0.11532287	0.20899379	0.55240929	0.09367092	305.88794	173.08662	44.596203	80.819435	213.62074	36.223236	0.10925705	0.14217633	22.68	10.346939	4.8549266	15.627987	7.0228176	3.2598846	3.9197323	55.775066	27.306932	10.40218	5	0	0	3	14	42.237457	0	0	15.103616	239.28297	54.456234	13.566921	2.1635001	17.888229	51.194908	47.724434	25.385227	0	67.117096	0	139.85899	0	68.183556	10.59822	47.724434	36.572849	43.273457	17.5569	20.767498	139.85899	13.274315	98.323997	106.92	0.75642943	386.70737	498.92822	1.219	7.0995965	-208.73442	-1589.0532	69.793709	-8.4804401	8.4804401	-1.06679	114.59561	35.990486	0.1659817	52.70311	0.23851956	-10.94991	-0.49350902	5.4887156	1.1582637	20.668295	52.537128	6.8351865	-209.21349	-1576.0635	33.7314	-8.6353903	8.6353903	-0.88954997	0.98935115	6399.9048	4.1179729	6.6500869	-188.67903	-1553.4933	32.684971	-8.4005203	8.4005203	-1.09771	644.04877	404.73886	239.30989	517.16168	126.88706	1018.7277	602.58234	165.42897	416.14542	0.62842894	0.37157106	0.80298531	0.19701467	1.5817556	0.93561596	392.90799	1.077816	0.085215427	3.6295207	2.5015302	1.0595181	350.15625
0	OC1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3CC(O)C2(O)C1	238	15	0.46666667	0.875	8	3.5509346	9.5103636	2351	63	0	78	89.046326	1.1416196	48	13	0.16049382	0	81	0	13	0.16049382	81	0	20.238617	18.896976	13.11165	12.371646	0	420.67798	30	0	27	0	0	0	0	3	0	0	33	21.896976	18.896976	14.026346	12.371646	0	0.37824166	6.044394	172	1.5297174	2.1455345	-2.1455345	0.098015897	0.18256009	192.11292	18.34063	0	0	30.972517	0	0	60.909191	119.84233	0	0	0	0	23.30262	0.87816489	0.45805433	0.052308992	0.12183513	0.54194564	0.069526136	391.20505	204.05414	23.30262	54.275139	241.42606	30.972517	2.148	-2.148	2.148	-2.148	0.097765364	0.18249534	0.87816489	0.45805433	0.052308992	0.12183513	0.54194564	0.069526136	391.20505	204.05414	23.30262	54.275139	241.42606	30.972517	0.097765364	0.18249534	23.168043	8.0939837	3.5702479	23.168043	8.0939837	3.5702479	6.2507257	81.93206	52.473934	12.144884	3	0	0	3	27	0	0	0	0	351.10397	0	40.700764	5.5542998	76.155678	0	12.937299	0	26.464777	0	0	0	207.55246	166.63008	12.19264	0	76.155678	26.464777	12.937299	0	207.55246	0	166.63008	60.689999	0.6537686	445.48019	643.46619	6.724	1.3881246	-220.45673	-2207.9329	-236.06625	-10.2295	10.2295	2.97612	109.35082	22.803076	-0.70870334	56.347183	0	-0.68800533	0.51810914	13.760745	1.088661	15.92171	57.055885	1.7116417	-221.20291	-2172.1956	-142.38458	-10.58502	10.58502	2.6603	0.44243878	9266.501	4.6933508	1.078905	-209.20554	-2186.4585	-216.24034	-10.61522	10.61522	2.63657	695.48407	543.0766	152.40747	590.08051	105.40359	1166.5286	327.37125	390.66916	839.15735	0.78086132	0.21913868	0.84844571	0.15155429	1.6772901	0.47070989	483.33679	0.91231716	0.074207895	4.3572049	2.0267956	1.1869516	461.10938
0	FC(F)(F)C(C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1)C(F)(F)F	238	11	0.45454547	0.83333331	6	3.3031578	9.1302986	1601	44	6	39	77.156952	1.9783833	13	8	0.2	6	40	3	8	0.2	31	0	13.442812	8.9641018	7.1368847	3.7767091	1	381.276	26	0	15	0	6	0	3	2	0	0	27	19.861443	9.9996357	11.853078	4.9711971	0	0.40176207	5.7548876	138	2.147999	2.5728877	-2.5728877	0.15919922	0.12439597	55.530556	32.291866	6.6995511	8.6190128	12.949531	12.949531	18.091003	43.257484	36.764713	0	71.451813	0	27.133842	0.13689101	0.78132528	0.54850572	0.083684437	0.21867472	0.45149428	0.13499029	254.61501	178.74475	27.270733	71.260796	147.13106	43.990067	2.5739999	-2.5780001	2.5739999	-2.5780001	0.15928516	0.12412723	0.78132528	0.54850572	0.083684437	0.21867472	0.45149428	0.13499029	254.61501	178.74475	27.270733	71.260796	147.13106	43.990067	0.15928516	0.12412723	22.29081	8.1632652	4.8994083	16.680424	6.0324883	3.5881608	3.8701718	43.314308	26.645691	7.9267426	2	0	0	1	16	27.133842	0	0	5.6825762	234.10175	45.997715	0	2.9684999	21.012543	29.038391	47.724434	0	4.4107962	38.410683	0	88.215919	0	125.84344	7.8133702	47.724434	92.762474	40.942371	5.513495	2.7567475	88.215919	10.517568	66.223206	52.650002	0.94980216	325.87579	401.42673	2.06552	4.3855948	-271.92267	-1709.25	-272.79324	-8.8841	8.8841	-0.60272002	81.276611	32.608692	-7.238884	27.626678	0.66227466	-7.3837218	0.1271815	2.8301229	1.1871346	17.421663	34.865562	5.6182227	-270.74487	-1691.9534	-285.72913	-9.3211803	9.3211803	-0.73093998	0.65055454	6553.2407	4.1458001	4.894299	-246.9272	-1644.7333	-321.05927	-9.0507898	9.0507898	-0.77577001	541.2196	248.36852	292.8511	487.38226	53.837341	639.30054	754.97009	44.482582	115.66957	0.45890525	0.54109478	0.90052587	0.09947411	1.1812221	1.3949423	328.03214	1.2765046	0.039395019	3.7990909	1.8061346	0.75405031	298.6875
0	O=C1OC(OC(=O)C1=NNc1ccc(O)cc1)(C)C	238	11	0.45454547	0.83333331	6	3.214304	8.1709433	758	27	6	31	53.931347	1.7397208	12	5	0.15625	6	32	3	6	0.1875	23	0	10.336822	7.309401	5.4669323	3.3213673	0	264.237	19	0	12	0	0	0	2	5	0	0	20	14.043606	8.2151785	8.8718109	4.2996597	0	0.5023343	5.321928	98	1.7977722	1.9532523	-1.9532523	0.16480979	0.18422163	32.291866	25.520063	0	9.7275572	17.023724	0	29.416998	86.514969	0	0	13.296394	0	32.141354	7.7675405	0.65963954	0.55072922	0.15730713	0.34036049	0.44927078	0.18305336	167.35085	139.72026	39.908894	86.349617	113.98021	46.440723	1.952	-1.9529999	1.952	-1.9529999	0.16495901	0.1843318	0.65963954	0.55072922	0.15730713	0.34036049	0.44927078	0.18305336	167.35085	139.72026	39.908894	86.349617	113.98021	46.440723	0.16495901	0.1843318	15.39	6.1854935	4.2314048	11.532626	4.5545101	3.0731115	2.764498	35.331516	19.526484	6.5074611	4	0	0	2	7	36.554882	0	0	9.4210396	123.15942	56.282131	13.566921	0.99620003	25.385227	36.135906	69.724205	0	0	16.663008	0	70.572739	0	74.652206	6.5427499	69.724205	42.048233	0	5.2434282	20.644976	70.572739	18.247675	66.652031	97.220001	0.82916468	253.70047	318.67856	2.3039999	4.5455036	-161.15355	-943.43536	-131.18213	-9.0109701	9.0109701	-1.0191801	58.940273	18.510742	-2.3433053	30.405416	0.063947983	-1.1267629	-0.039449986	2.0250459	1.3556434	7.9745688	32.748722	4.2057586	-161.66626	-938.22424	-138.68819	-8.8920898	8.8920898	-1.02459	0.57679027	3483.6511	3.6309521	4.5381751	-147.37497	-921.69476	-143.6339	-9.0417604	9.0417604	-1.1485	470.79825	260.97229	209.82597	309.29233	161.50595	509.41791	409.7901	51.146328	99.627808	0.55431873	0.44568127	0.65695298	0.34304702	1.0820302	0.87041551	262.94507	1.1492468	0.065338187	3.7091861	1.2444773	0.94811749	229.92188
0	O=C(N)C#CC(=O)N	238	5	0.40000001	0.66666669	3	2.2623148	5.6119804	74	5	0	12	23.01955	1.9182959	4	4	0.36363637	0	11	2	5	0.45454547	8	1	3.9711971	2	1.7355986	0.75	0	112.088	8	0	4	0	0	0	2	2	0	0	7	6.5689139	2.5689142	3.6258976	1.3164966	0	0.75787848	3.8073549	30	3.0239017	1.2349184	-1.2349184	0.23843452	0.29085493	31.616989	0	0	34.476051	0	25.899061	0	0	0	0	0	0	27.133842	13.302238	0.4990859	0.30534348	0.30534348	0.5009141	0.69465655	0.19557062	66.09304	40.436081	40.436081	66.335144	91.992104	25.899061	1.232	-1.234	1.232	-1.234	0.23863636	0.29092383	0.4990859	0.30534348	0.30534348	0.5009141	0.69465655	0.19557062	66.09304	40.436081	40.436081	66.335144	91.992104	25.899061	0.23863636	0.29092383	8	3.9375	7.1999998	5.045517	2.291024	3.8968935	1.4449251	13.511172	4.9688282	2.6999719	2	0	0	2	2	27.133842	0	0	35.484978	31.616989	25.899061	0	-2.039592	65.794373	10.517568	47.724434	34.061146	0	0	0	0	0	0	2.6164801	47.724434	0	0	34.061146	65.794373	0	10.517568	0	86.18	0.85231721	132.42818	131.50972	-1.4220001	0.10220567	-70.266975	-239.06848	-20.55196	-10.98987	10.98987	-0.46854001	-1.8447484	1.5840884	-5.4775486	-5.1497059	0.0000857	-8.2056265	-0.001095543	0.069758676	0.38916808	1.6521202	0.32784262	0.098615415	-70.477654	-239.21555	-25.721319	-10.94	10.94	-0.42864001	0.009921397	661.31097	2.4289765	0.070844904	-62.69643	-228.99113	-24.17341	-10.09567	10.09567	-0.47821999	290.99823	194.45419	96.544044	156.27325	134.72498	239.56757	119.13535	97.910149	120.43221	0.66823149	0.33176848	0.53702474	0.46297526	0.8232612	0.40940231	133.11737	1.1258054	0.0000249	2.5872326	0.96107489	0.012902484	99.5625
0	O=C1N(CCCCCCCC)C(=O)c2cc3c(OC)c4cc5c(cc4c(OC)c3cc21)C(=O)N(CCCCCCCC)C5=O	238	26	0.5	1	13	4.1959581	10.600204	7559	81	14	88	124.58791	1.4157717	44	20	0.2173913	16	92	4	20	0.2173913	72	0	26.552813	23.208897	16.291739	12.723615	0	600.75598	44	0	36	0	0	0	2	6	0	0	48	31.37974	24.810825	21.37014	14.6802	0	0.284639	6.5849624	232	1.2465743	3.19786	-3.19786	0.081911057	0.10841553	230.23724	68.40506	0	0	0	51.798122	0	66.422241	124.50848	0	0	0	54.267685	5.0075121	0.81507701	0.41656113	0.098685682	0.18492299	0.58343887	0.086237304	489.57303	250.20593	59.275196	111.07332	350.44043	51.798122	3.204	-3.1960001	3.204	-3.1960001	0.081772782	0.10857321	0.81507701	0.41656113	0.098685682	0.18492299	0.58343887	0.086237304	489.57303	250.20593	59.275196	111.07332	350.44043	51.798122	0.081772782	0.10857321	35.310764	16.403978	7.2323999	27.716509	12.799413	5.6198387	8.0626144	99.710892	59.725109	17.18792	4	0	0	0	30	54.267685	0	0	0	441.33701	73.722672	0	7.9232001	21.999775	27.283762	0	36.879158	108.19116	70.767738	0	80.864594	226.42087	77.138885	17.204399	95.448868	28.248404	0	23.229156	10.291858	296.99359	57.914291	137.41977	93.220001	0.71146071	600.64636	844.39801	9.0620003	2.729491	-327.47641	-3018.1978	-186.80363	-9.0681496	9.0681496	-1.91029	96.664146	34.648624	-4.5102954	66.668884	0.07317283	-3.2875514	-0.058875754	10.075326	0.40370703	-14.742988	71.179184	2.3324995	-328.47665	-2983.8916	-210.98027	-8.9615698	8.9615698	-1.97642	0.62769717	35809.969	7.720633	2.4818935	-304.92749	-2980.2688	-220.20268	-9.0873499	9.0873499	-1.97498	1048.9404	791.15125	257.78915	876.50604	172.43434	2534.8486	823.8941	533.36212	1710.9546	0.75423855	0.24576148	0.83561093	0.16438907	2.4165802	0.78545368	665.70325	0.97736049	0.030258847	8.711585	2.1965556	1.5153863	614.67188
0	O=C1Nc2cc(ccc2C1)CC(=O)O	238	8	0.5	1	4	2.7702973	7.2889504	307	17	6	23	37.538433	1.6321057	9	3	0.125	6	24	2	3	0.125	16	0	7.4099746	5.6462646	4.2841024	3.1522474	0	191.18599	14	0	10	0	0	0	1	3	0	0	15	10.129392	6.4222851	6.6478672	4.0993195	0	0.61744827	4.9068904	72	1.8669651	1.3928683	-1.3928683	0.18949643	0.23765489	23.761095	30.198784	0	8.6190128	23.273705	14.708499	0	16.671984	24.509808	0	0	0	27.133842	7.9044313	0.58694422	0.43115491	0.1982014	0.41305575	0.56884509	0.21485436	103.76068	76.220062	35.038273	73.020477	100.5611	37.982204	1.392	-1.3940001	1.392	-1.3940001	0.18965517	0.2374462	0.58694422	0.43115491	0.1982014	0.41305575	0.56884509	0.21485436	103.76068	76.220062	35.038273	73.020477	100.5611	37.982204	0.18965517	0.2374462	10.515555	4.2448978	2.5344	7.5733685	2.9717793	1.7359775	1.6075987	27.107138	12.414863	5.0375395	3	0	0	3	7	13.566921	0	0	5.6825762	83.459549	34.357582	27.133842	0.80824	0	31.014997	47.724434	25.385227	6.37115	37.736813	0	52.929554	0	2.7567475	5.0115499	47.724434	0	25.385227	6.37115	20.767498	90.666367	13.004248	0	66.400002	0.79708135	176.78116	239.85756	0.77899998	4.987072	-111.55699	-560.24445	-93.482903	-9.0373001	9.0373001	-0.23459999	26.797924	12.899844	-3.2359459	13.742887	0.005589682	-6.8304181	-0.5541122	2.5813179	0.20781714	-1.8776023	16.978834	4.7989106	-111.87342	-558.89307	-102.05557	-8.9909201	8.9909201	-0.44916999	0.87880701	1756.1405	3.0307603	4.9199739	-102.65855	-547.2605	-107.99152	-8.8903904	8.8903904	-0.28284001	380.21832	230.76071	149.45761	222.28143	157.93689	321.2189	208.3439	81.303101	112.875	0.60691637	0.39308366	0.58461523	0.41538477	0.84482753	0.54795861	203.72606	1.0893788	0.055125061	2.7523608	1.3137547	0.64621931	175.5
0	Nc1[nH0]c[nH0]c2c1[nH0]([nH0]c2C)C	238	5	0.40000001	0.66666669	3	2.1544609	6.9005852	172	18	9	21	32.448215	1.5451531	9	3	0.13636364	10	22	0	3	0.13636364	12	0	6.9435549	4.5773501	3.5967138	1.25	0	163.18399	12	0	7	0	0	0	5	0	0	0	13	8.7151785	5.0165076	5.6983771	1.5773503	0	0.68129086	4.7004399	64	2.1664181	1.1934615	-1.1934615	0.1114431	0.23876525	48.831005	6.6995511	67.330002	0	0	0	0	18.747677	0	0	9.4210396	11.365152	6.6511192	0	0.89342356	0.27321032	0.10657644	0.10657644	0.72678965	0	151.02928	46.18499	18.016272	18.016272	122.86056	0	1.191	-1.194	1.191	-1.194	0.11167087	0.23869346	0.89342356	0.27321032	0.10657644	0.10657644	0.72678965	0	151.02928	46.18499	18.016272	18.016272	122.86056	0	0.11167087	0.23869346	8.5917158	3.0470915	1.3313609	5.9037867	2.0135272	0.85287791	0.99061954	23.821136	13.798863	4.3949614	3	0	0	1	3	20.786192	0	0	17.742489	88.098427	31.289217	0	0.61312002	32.897186	52.010635	0	0	2.7567475	0	0	21.073803	0	68.551125	4.5734401	0	52.010635	0	2.7567475	6.6161942	49.682716	0	66.223206	69.620003	0.77219683	169.04555	211.32437	-0.27241001	3.7607524	-89.005135	-460.65393	104.04773	-8.6985302	8.6985302	-0.32227001	25.088512	7.6820731	0.50195575	16.583145	0.0000622	-2.1937413	0.051355015	0.77035034	0.58635092	0.001526895	16.08119	3.1069601	-89.225533	-459.67245	60.050301	-9.1173296	9.1173296	-0.59267998	0.11725271	853.9585	2.2875974	3.6335208	-77.104591	-441.7493	68.412743	-8.7251196	8.7251196	-0.70153999	341.14291	266.60098	74.541946	304.92273	36.220173	317.52176	89.003082	192.05902	228.51868	0.78149348	0.2185065	0.89382696	0.10617302	0.93075877	0.26089677	182.3665	1.0539687	0.03231835	2.1732521	1.7765298	0.39069214	154.82812
0	O=C(N)NN=C(C)c1cccc(c1)C(=NNC(=O)N)C	238	12	0.5	1	6	3.3687997	8.3258905	927	25	6	36	61.587975	1.710777	16	10	0.27777779	6	36	4	12	0.33333334	26	0	11.175025	7.309401	5.7013931	3.3213673	0	276.29999	20	0	12	0	0	0	6	2	0	0	20	15.120955	8.2925291	9.3967543	4.4543605	0	0.4689956	5.321928	92	2.379421	2.2528315	-2.2528315	0.14812064	0.15564032	25.592316	30.460646	0	51.714077	0	0	34.881084	54.167339	36.764713	0	18.842079	34.884552	0	13.302238	0.7236681	0.5254696	0.1602972	0.27633193	0.4745304	0.11603472	217.54117	157.96092	48.18679	83.067871	142.64813	34.881084	2.2509999	-2.2550001	2.2509999	-2.2550001	0.14837849	0.1556541	0.7236681	0.5254696	0.1602972	0.27633193	0.4745304	0.11603472	217.54117	157.96092	48.18679	83.067871	142.64813	34.881084	0.14837849	0.1556541	18.049999	9.1065092	7.0255103	13.050102	6.4615674	4.9167585	4.2162056	39.992687	19.407312	7.3423839	4	0	0	4	8	45.975922	0	0	54.327057	126.46796	48.280186	0	0.47119999	101.57083	15.173408	0	0	6.37115	33.326015	0	70.572739	0	114.37646	7.6302199	47.724434	33.326015	35.776459	6.37115	65.794373	70.572739	15.173408	66.652031	134.96001	0.77395105	300.60904	356.9993	0.62099999	4.5315042	-157.71472	-959.88898	32.77515	-8.7485905	8.7485905	-0.04795	56.883991	13.937295	-8.2202587	24.113695	0.011044251	-10.253951	1.8332947	2.1789813	1.2181115	14.809682	32.333954	4.5684557	-158.13622	-960.90179	14.42685	-9.1049004	9.1049004	-0.07841	0.629134	4887.3608	4.2057819	4.8247857	-139.94243	-931.54785	19.613871	-8.8120098	8.8120098	-0.28003001	540.46869	332.72223	207.74646	397.27206	143.19662	748.9577	468.46826	124.97576	280.48947	0.61561793	0.38438204	0.73505104	0.26494899	1.385756	0.86678153	306.68851	1.0684067	0.029990118	3.9576976	1.9067445	0.6853804	258.60938
0	O=C1c2ccccc2C(=O)C2(O)C3(OC4CC(=O)OC4C12O)OC(C)CC=C3	238.2	9	0.44444445	0.80000001	5	2.8979609	9.4019928	1550	67	6	46	68.586639	1.4910139	18	3	0.059999999	6	50	4	3	0.059999999	40	0	14.954283	11.610366	9.106081	6.727016	1	386.35599	28	0	20	0	0	0	0	8	0	0	32	19.896976	12.775657	13.243654	8.171504	0	0.40790597	6	170	1.6823673	2.9474807	-2.9474807	0.089964584	0.12728478	34.27478	51.994717	9.8098574	0	38.673927	14.708499	0	39.703896	61.274521	0	0	0	40.700764	23.046349	0.6271984	0.52429086	0.20289525	0.37280163	0.47570917	0.16990638	197.05777	164.72552	63.747112	117.12954	149.46178	53.382427	2.944	-2.9460001	2.944	-2.9460001	0.090013586	0.12729125	0.6271984	0.52429086	0.20289525	0.37280163	0.47570917	0.16990638	197.05777	164.72552	63.747112	117.12954	149.46178	53.382427	0.090013586	0.12729125	19.933594	6.4976859	2.3951247	15.982201	5.1644082	1.891873	2.9478076	53.618275	28.299726	9.2954502	7	0	0	2	17	45.708275	0	0	0	186.77759	34.129295	27.133842	0.30340001	50.770454	19.120686	76.26783	0	54.095581	0	0	105.85911	37.736813	33.326015	9.1407604	104.58631	50.770454	0	25.777098	0	143.59592	19.120686	33.326015	119.36	0.83634537	314.18732	461.95749	0.866	6.5102558	-232.86871	-1879.4408	-237.72585	-10.39362	10.39362	-1.2475899	92.166641	16.33099	4.213037	55.614933	0.028997293	-6.6858664	1.6786488	7.796339	1.7161061	10.716731	51.401897	6.3586898	-233.58327	-1855.2415	-224.99602	-10.20242	10.20242	-1.2961	1.0894153	4316.0244	3.3423207	5.4717975	-216.58432	-1846.3065	-239.20326	-10.42632	10.42632	-1.23311	553.05914	333.54733	219.51183	380.97946	172.07971	981.96338	646.68182	114.03551	335.28152	0.60309523	0.3969048	0.68885839	0.31114158	1.7755123	1.1692815	348.6098	1.1711085	0.2280518	2.5404859	2.4224935	1.2132032	329.90625
0	Clc1cc2c(cc1Cl)c1cc(Cl)c(Cl)cc21	238.5	8	0.375	0.60000002	5	2.7521224	7.7038746	408	26	12	20	27.419012	1.3709506	4	0	0	12	22	0	0	0	10	0	10.844975	6.309401	6.077188	3.809401	0	289.97598	16	0	12	4	0	0	0	0	0	0	18	11.447229	7.4472294	7.5753875	5.2659864	0	0.58587331	5.1699252	92	1.735631	0.49492547	-0.49492547	0.12906246	0.16571344	0	35.14053	0	0	0	0	0	57.853775	118.32779	0	0	0	0	0	1	0.83371103	0	0	0.16628896	0	211.3221	176.18156	0	0	35.14053	0	0.49599999	-0.49599999	0.49599999	-0.49599999	0.12903225	0.16532259	1	0.83371103	0	0	0.16628896	0	211.3221	176.18156	0	0	35.14053	0	0.12903225	0.16532259	11.111111	3.75	1.5925	11.694448	3.9608912	1.6865263	2.8950272	32.507172	6.0528278	6.7693276	0	0	0	0	16	0	0	0	0	208.47491	0	0	6.0528002	0	0	0	0	0	0	0	97.317467	0	156.59457	7.2272	0	0	0	0	26.744726	70.572739	0	156.59457	0	0.98708016	211.3221	293.77148	6.3660002	0.012328828	-133.69041	-639.40405	96.338501	-8.8733301	8.8733301	-1.2417099	72.690544	40.690754	-0.22730099	31.438936	0.00000301	-0.29103282	-5.0872555	5.6480689	0.009761482	0.0000333	31.666237	0.044283181	-130.35358	-631.42242	70.593033	-9.2042398	9.2042398	-1.55393	0.000066	4064.124	3.7437122	0.014035669	-119.12617	-621.82318	85.3452	-8.6912899	8.6912899	-1.16961	437.43097	89.046669	348.38431	437.43097	0	44.167145	172.79861	259.33765	128.63147	0.20356736	0.79643267	1	0	0.1009694	0.39503059	241.58817	1.1995646	0.00000000544	2.7054546	1.5517514	0.000199466	241.73438
0	S1C2=C(N(c3ccccc3)C1=C(C(=O)OC)C(=O)OC)C(=O)c1ccccc1C2=O	238.5	10	0.40000001	0.66666669	6	3.1497078	9.5911827	2098	57	12	45	74.912758	1.664728	15	7	0.14583333	12	48	6	8	0.16666667	30	0	16.8176	12.696153	9.6748409	5.7380338	0	421.42899	30	0	22	0	0	0	1	6	0	1	33	21.413485	14.714814	14.489601	8.1329927	0	0.37824166	6.044394	162	1.7050586	2.4818952	-2.4818952	0.12146664	0.12674293	61.111946	83.540558	2.2085397	0	16.917038	0	29.416998	24.509808	105.54494	0	0	0	54.267685	5.0075121	0.72391552	0.49494788	0.1549577	0.27608451	0.50505215	0.12112682	276.9158	189.32996	59.275196	105.60923	193.19508	46.334038	2.48	-2.4820001	2.48	-2.4820001	0.12137097	0.12691379	0.72391552	0.49494788	0.1549577	0.27608451	0.50505215	0.12112682	276.9158	189.32996	59.275196	105.60923	193.19508	46.334038	0.12137097	0.12691379	23.168043	9.8680553	4.1991668	17.184053	7.2383633	3.0559595	4.1461473	57.533894	28.322105	11.143435	4	0	0	0	16	54.267685	0	0	0	244.16415	73.416267	0	2.8601999	3.1243138	26.86615	69.724205	0	54.095581	79.382698	0	158.78867	0	34.976288	10.97	117.44864	0	3.1243138	14.986113	2.7567475	158.78867	26.86615	102.98727	89.980003	0.81852508	382.52502	514.86389	4.098	6.1708403	-231.73459	-1803.6124	-94.898567	-8.4884396	8.4884396	-1.91505	121.36361	32.398003	-0.093624167	55.852318	0.31136319	-6.3046274	-5.805459	8.5931711	0.35179228	30.014214	55.945942	5.9354525	-233.76738	-1792.1333	-120.51824	-8.8956003	8.8956003	-1.61617	0.31767485	6291.5396	3.8638144	5.5338407	-214.44154	-1766.3926	-80.921272	-8.6208496	8.6208496	-1.84772	624.91022	378.86752	246.04269	501.73395	123.17629	939.59149	610.67798	132.82483	328.91351	0.60627514	0.39372486	0.80288965	0.19711038	1.5035623	0.97722512	398.4696	1.1468918	0.093378469	3.5011437	2.540247	1.0698756	367.45312
0	O=C(N)NN=C(C)C1=CCC2(C)C(CCC3C=4CCC(C)(C)C=4CCC32)C1	238.5	14	0.5	1	7	3.5264313	9.1905537	1851	51	0	62	80.838455	1.303846	35	8	0.12307692	0	65	4	9	0.13846155	61	0	17.399067	15.466255	10.737055	9.5470419	0	369.55298	27	0	23	0	0	0	3	1	0	0	30	19.396976	15.982763	12.720999	10.249802	0	0.41024774	5.9068904	154	1.4339855	1.8327749	-1.8327749	0.18206859	0.19131176	132.22696	10.964937	0	25.857038	0	0	17.440542	90.566727	72.915016	0	9.4210396	17.442276	0	6.6511192	0.89169365	0.51369894	0.062827371	0.10830636	0.48630106	0.045478996	341.95172	196.99617	24.093395	41.533936	186.48949	17.440542	1.835	-1.831	1.835	-1.831	0.18201634	0.19169852	0.89169365	0.51369894	0.062827371	0.10830636	0.48630106	0.045478996	341.95172	196.99617	24.093395	41.533936	186.48949	17.440542	0.18201634	0.19169852	20.280001	7.3562698	3.5446153	17.800102	6.4227839	3.0827315	4.2343044	67.919754	39.220245	10.819943	2	0	0	2	21	22.987961	0	0	27.163528	273.1615	24.140093	0	5.3098998	50.785416	7.5867038	0	0	13.232388	26.219732	0	17.643185	150.94725	157.16628	11.02311	23.862217	16.663008	31.120617	9.5567245	32.897186	168.59042	7.5867038	133.30406	67.480003	0.67294651	383.48566	549.15656	3.3599999	3.2449906	-189.45622	-1678.3445	-28.038321	-8.9676504	8.9676504	0.49735999	75.950119	20.965788	-7.3842478	41.420593	0.018259147	-6.1021271	0.68973953	8.2727671	0.86759424	4.582973	48.80484	3.0533538	-189.96068	-1658.5408	-0.1165	-9.4803104	9.4803104	0.18603	0.51777023	7434.4307	4.4852381	3.7214546	-175.45695	-1650.5824	-30.111679	-8.9841404	8.9841404	0.18785	644.40314	483.88278	160.52034	569.0993	75.303818	887.92487	293.91275	323.36243	594.01215	0.75090075	0.24909927	0.88314176	0.11685824	1.3779029	0.45610076	422.97589	0.94700265	0.120713	4.1350408	1.5806485	1.4366693	390.23438
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1c1[nH0]c2ccccc2[nH0]c1C)c1[nH0]c2ccccc2[nH0]c1C	238.5	14	0.5	1	7	3.4932792	9.9269714	3157	63	26	50	84.643936	1.6928787	16	6	0.11111111	28	54	2	6	0.11111111	24	0	18.089777	13.773502	10.275765	7.309401	0	452.42999	34	0	24	0	0	0	6	4	0	0	38	23.982399	15.999271	16.329407	10.087354	0	0.34983629	6.2479277	188	1.392025	2.4620709	-2.4620709	0.11647504	0.10491615	25.592316	120.97832	0	0	0	13.399102	0	98.769875	49.019615	0	0	22.730305	67.862099	0	0.73894548	0.5984208	0.22741817	0.26105455	0.40157923	0.033636369	294.36014	238.3819	90.5924	103.9915	159.96974	13.399102	2.4619999	-2.46	2.4619999	-2.46	0.1165719	0.10487805	0.73894548	0.5984208	0.22741817	0.26105455	0.40157923	0.033636369	294.36014	238.3819	90.5924	103.9915	159.96974	13.399102	0.1165719	0.10487805	25.641273	10.77551	5.2176199	17.082014	7.0823798	3.3969243	3.558274	62.716686	25.283312	12.259203	4	0	0	0	16	22.730305	0	0	0	229.375	134.8576	0	5.34024	0	81.313354	0	101.87002	5.513495	0	0	196.89304	0	72.165527	12.62888	14.171232	67.14212	101.87002	5.513495	25.974688	176.43184	0	66.652031	143.2	0.80330276	398.35162	563.21228	4.9570599	5.8063231	-251.80576	-2051.6506	177.64066	-9.7774696	9.7774696	-1.8051	117.53492	12.569583	-6.5949402	70.369759	0.17633197	-5.524353	2.1900861	8.2927608	1.0422868	23.936396	76.964706	5.9933715	-252.21971	-2041.4678	156.27835	-9.6597795	9.6597795	-1.92142	1.23296	9198.6826	4.5090718	6.1614628	-226.8098	-2005.1688	117.6313	-9.8367996	9.8367996	-1.82506	692.77081	343.99384	348.77698	521.90704	170.86382	846.91284	857.99139	4.7831373	11.07853	0.49654782	0.50345218	0.7533617	0.24663828	1.2225007	1.2384924	429.89761	1.139667	0.14799607	4.2179503	1.8512102	1.6226562	396.98438
0	s1cccc1C(=O)C=1SC(=NC(=O)c2ccccc2)N(N=1)c1ccccc1[N+](=O)[O-]	238.5	12	0.5	1	6	3.4021616	9.5630693	2393	46	17	42	79.019218	1.88141	12	6	0.13333334	17	45	5	7	0.15555556	23	0	16.79954	10.928204	10.302637	5.4433756	0	436.47198	30	0	20	0	0	0	4	4	0	2	33	21.087212	13.104083	14.541714	7.8745747	0	0.37824166	6.044394	158	1.4756414	2.3278213	-2.3278213	0.12727848	0.12258784	18.72883	50.947281	6.6995511	41.602856	8.458519	19.649082	0	60.70993	85.784325	14.230966	15.103616	0	61.064888	0	0.76716143	0.61855406	0.15944675	0.2328386	0.38144597	0.073391855	293.80734	236.89372	61.064888	89.172493	146.08612	28.107601	2.3299999	-2.3269999	2.3299999	-2.3269999	0.12703863	0.12247529	0.76716143	0.61855406	0.15944675	0.2328386	0.38144597	0.073391855	293.80734	236.89372	61.064888	89.172493	146.08612	28.107601	0.12703863	0.12247529	23.168043	10.744802	5.5067639	16.589016	7.5979986	3.859612	4.2014441	56.609516	24.150484	11.505913	4	0	0	0	17	42.237457	0	0	0	241.62041	90.580437	0	4.3743	3.0017917	19.846996	0	50.935009	52.26841	33.448536	0	209.89104	0	69.010727	11.74594	54.810047	33.448536	53.936798	4.5439763	5.513495	209.89104	12.76138	63.497231	107.92	0.86139816	382.97986	506.70178	6.0599999	4.9051666	-226.18672	-1700.6854	128.52058	-9.2861099	9.2861099	-1.0997699	95.162239	25.483675	0.27461332	47.025471	0.26796693	-5.1999559	-0.35038242	5.1001782	0.54048789	17.635328	46.750858	3.5042996	-229.55763	-1699.3695	90.4543	-9.6033802	9.6033802	-0.97698998	1.2986252	6975.415	3.997669	3.857548	-205.67137	-1650.1079	99.449623	-9.3443203	9.3443203	-1.36786	659.69495	304.30649	355.38843	521.03503	138.65991	709.03412	826.98889	51.081959	117.9548	0.46128365	0.53871638	0.78981209	0.21018793	1.074791	1.253593	407.0105	1.1960697	0.18642148	3.3249025	2.8651936	1.4355783	364.92188
0	O=C(N)c1c[nH0][nH0](CCO)c1N	238.8	7	0.42857143	0.75	4	2.5458014	6.8536425	199	15	5	22	39.378441	1.789929	10	6	0.27272728	5	22	1	6	0.27272728	16	0	6.3961535	3.4915638	3.3844109	1.2886752	0	170.172	12	0	6	0	0	0	4	2	0	0	12	9.1378279	3.8533711	5.6639023	1.5749149	0	0.65002245	4.5849624	56	2.4574473	1.7412007	-1.7412007	0.14590545	0.22581767	0	68.425003	28.428589	17.238026	10.324173	12.949531	0	0	0	0	9.4210396	0	20.21804	14.418659	0.68079913	0.24284531	0.19091675	0.3192009	0.7571547	0.12828416	123.51266	44.057739	34.6367	57.910404	137.36533	23.273705	1.74	-1.7410001	1.74	-1.7410001	0.14597701	0.22573234	0.68079913	0.24284531	0.19091675	0.3192009	0.7571547	0.12828416	123.51266	44.057739	34.6367	57.910404	137.36533	23.273705	0.14597701	0.22573234	10.083333	4.296875	2.25	7.5724158	3.133575	1.6031834	1.9773943	23.23193	12.55007	4.1817398	3	0	0	3	4	22.987961	0	0	35.484978	64.866028	24.140093	13.566921	-1.1770999	91.179604	23.698362	0	20.926258	27.047791	0	0	17.214357	0	20.767498	4.2448101	23.862217	43.824806	0	3.185575	35.225109	68.551125	26.185041	0	107.16	0.825037	181.42307	206.25984	-2.138	2.1592846	-102.93199	-500.20145	-26.83737	-8.8661299	8.8661299	0.37856999	11.810179	5.3714871	-2.2186739	5.7518835	0.004167471	-6.308145	0.15829837	0.39778569	0.74492282	0.12655585	7.9705577	2.3076086	-103.2856	-497.4751	-44.703369	-9.5548601	9.5548601	0.069320001	0.51655889	1233.0159	2.6917846	2.0085869	-91.100563	-481.41971	-40.59552	-9.0784903	9.0784903	-0.01774	352.36066	264.97098	87.389671	236.47247	115.88818	461.04953	152.14542	177.58131	308.90411	0.75198799	0.24801201	0.6711092	0.3288908	1.3084592	0.43178889	188.60768	1.1021056	0.05597676	2.6323638	1.2672184	0.62280172	154.40625
0	O=C1c2c(O)c(c(O)c(O)c2C2(C)CCCC(C)(C)C2C1=O)C(C)CO	239	10	0.5	1	5	2.9926832	9.1666193	1352	59	6	52	72.263092	1.3896749	26	10	0.18518518	6	54	2	10	0.18518518	46	0	15.588479	12.983128	8.9927025	7.5974059	1	362.422	26	0	20	0	0	0	0	6	0	0	28	19.601931	13.60193	11.985922	8.3920641	0	0.41210872	5.8073549	148	2.0831285	2.4338801	-2.4338801	0.095010415	0.16205321	89.7248	34.149124	16.917038	0	58.21373	0	0	17.402626	83.692024	0	0	0	27.133842	31.070162	0.67508614	0.44459158	0.16244337	0.32491389	0.55540842	0.16247052	241.88562	159.29866	58.204002	116.41773	199.00468	58.21373	2.4360001	-2.4330001	2.4360001	-2.4330001	0.094827585	0.16193999	0.67508614	0.44459158	0.16244337	0.32491389	0.55540842	0.16247052	241.88562	159.29866	58.204002	116.41773	199.00468	58.21373	0.094827585	0.16193999	20.727041	6.8052931	2.865052	17.519905	5.7114902	2.3923409	3.848645	57.348618	30.339382	9.4539747	6	0	0	4	15	27.133842	0	0	0	198.16046	42.292599	54.267685	2.7486	101.54091	11.375222	23.862217	20.926258	37.829739	0	4.4107962	0	56.605217	149.03435	9.4748697	47.724434	101.54091	4.4107962	29.697805	0	56.605217	32.301479	133.30406	115.06	0.75578147	358.30334	479.53278	2.427	4.9835968	-209.97879	-1697.8884	-243.79085	-9.3733101	9.3733101	-1.02597	105.51308	14.448755	-0.010460246	65.864204	0.013841664	-2.3566573	1.8848118	11.524339	2.9181356	11.777132	65.874672	4.5118151	-210.66188	-1670.9076	-201.96394	-9.3610497	9.3610497	-1.03624	1.1190563	4959.2202	3.6991286	5.0207071	-196.59584	-1675.0278	-244.79491	-9.1536999	9.1536999	-1.06318	552.44922	376.53958	175.90964	375.92307	176.52615	917.25043	427.98813	200.62994	489.2623	0.68158227	0.31841776	0.68046629	0.31953374	1.6603343	0.77471036	356.74118	1.0514987	0.11377452	3.6117015	1.6348184	1.2182442	344.67188
0	Clc1ccccc1N=Nc1c2N=C(C)C=C([nH0]2[nH0]c1N)C(F)(F)F	239	11	0.45454547	0.83333331	6	3.2898402	8.8825531	1323	39	11	34	66.186821	1.9466712	10	5	0.1388889	11	36	3	6	0.16666667	22	0	12.967957	7.8867512	7.0425167	3.6547005	0	354.72299	24	0	14	1	3	0	6	0	0	0	26	17.482763	9.0769854	11.269876	4.9990187	0	0.43739632	5.7004399	130	1.6626676	1.9629611	-1.9629611	0.221295	0.14439598	19.495708	25.846676	30.637129	29.080677	0	0	9.0455017	55.51239	54.091755	18.842079	45.146946	5.6825762	6.6511192	0	0.92874372	0.61968899	0.041107856	0.071256258	0.38031104	0.030148402	278.65335	185.92686	12.333695	21.379198	114.10569	9.0455017	1.961	-1.96	1.961	-1.96	0.22131565	0.14438775	0.92874372	0.61968899	0.041107856	0.071256258	0.38031104	0.030148402	278.65335	185.92686	12.333695	21.379198	114.10569	9.0455017	0.22131565	0.14438775	18.781065	7.3188691	4.0655999	14.089994	5.4169025	2.9798086	3.1801717	41.75893	18.92107	8.1553411	4	0	0	1	12	33.945694	0	0	17.742489	187.32402	49.179329	0	5.0696001	32.897186	28.955841	0	0	0	50.111546	0	94.473274	0	127.52434	8.5704403	0	113.43147	7.7595162	0	16.426689	121.11311	2.7567475	72.474655	80.919998	0.92195725	300.03256	384.74994	3.55476	2.8696449	-216.7099	-1309.2628	20.62841	-8.6205997	8.6205997	-1.36421	54.036617	10.233129	4.1229606	35.575768	0.021905852	-3.3605835	-0.81803608	3.4215124	0.98200935	5.6023407	31.452805	4.454742	-215.31259	-1311.0039	-26.459459	-9.1946697	9.1946697	-1.55186	0.79276693	5906.2188	4.0804691	3.0049682	-191.7424	-1266.0505	-19.85647	-8.8193502	8.8193502	-1.55485	546.93518	247.58447	299.35071	523.65161	23.283577	485.51315	586.72736	51.766232	101.21423	0.45267609	0.54732394	0.95742899	0.042571001	0.88769782	1.0727549	321.50409	1.2643983	0.017935213	3.7681105	2.0625918	0.50463444	280.54688
0	BrC(c1ccccc1)C(Br)c1ccccc1	239	9	0.44444445	0.80000001	5	2.9087234	7.6952562	448	22	12	28	36.283421	1.2958364	12	3	0.10344828	12	29	0	3	0.10344828	17	0	11.856125	7.9282031	6.9998379	4.7320509	1	340.05798	16	2	14	0	0	0	0	0	0	0	17	11.380469	9.3804693	7.7876935	6.6329932	0	0.56510133	5.0874629	78	1.8477472	0.82729203	-0.82729203	0.075019956	0.098585024	8.5307722	42.653858	0	0	0	0	0	4.4170794	209.79874	0	0	0	0	0	1	0.8071419	0	0	0.19285811	0	265.40045	214.21582	0	0	51.184631	0	0.82800001	-0.824	0.82800001	-0.824	0.074879229	0.099514566	1	0.8071419	0	0	0.19285811	0	265.40045	214.21582	0	0	51.184631	0	0.074879229	0.099514566	12.456747	6.0743804	3.25	12.453877	6.0728831	3.2491598	4.726934	38.741516	15.698484	7.5897279	0	0	0	0	16	0	0	0	0	254.25613	0	0	5.4498	0	0	0	0	6.37115	0	0	176.43184	8.5606508	91.908188	7.6441998	0	0	0	14.931801	0	176.43184	0	91.908188	0	0.96971774	265.40045	350.67728	5.6279998	2.9031549	-115.50668	-670.13513	53.710979	-9.6105003	9.6105003	-0.24038	43.65493	2.9960065	0.99066901	33.805389	0.001868184	-0.4676674	0.2620098	4.4466982	0.061055224	2.1429603	32.81472	3.4503114	-115.09516	-667.42145	52.08176	-9.6072502	9.6072502	-0.43189999	0.31270143	2978.2881	2.9594216	3.277468	-110.58636	-662.23346	49.955421	-9.7885103	9.7885103	-0.85548002	470.85156	197.40704	273.44455	470.85156	0	163.45303	225.3183	76.037498	61.865269	0.41925535	0.58074468	1	0	0.34714341	0.4785336	282.46854	1.2897015	0.31617275	2.4051948	1.5981383	1.3524228	263.67188
0	s1cccc1c1[nH0]c2N=CC=C[nH0]2c1N=O	239	7	0.42857143	0.75	4	2.6665149	7.7227168	404	23	10	22	41.378441	1.8808382	6	2	0.083333336	10	24	3	2	0.083333336	11	0	8.8859491	5.4641018	5.4821005	2.1220086	0	230.25099	16	0	10	0	0	0	4	1	0	1	18	10.957819	6.5520415	7.8981781	3.0749149	0	0.58587331	5.1699252	86	1.7420678	1.1679782	-1.1679782	0.20289779	0.22724353	37.757217	21.326929	6.6995511	19.760618	26.872137	0	0	27.324766	24.509808	31.196489	0	11.365152	0	0	0.81511146	0.45643345	0.054953847	0.18488853	0.54356658	0.12993467	168.57538	94.396217	11.365152	38.237289	112.41645	26.872137	1.1670001	-1.169	1.1670001	-1.169	0.20308483	0.22668947	0.81511146	0.45643345	0.054953847	0.18488853	0.54356658	0.12993467	168.57538	94.396217	11.365152	38.237289	112.41645	26.872137	0.20308483	0.22668947	11.111111	4.704	1.9660494	7.6364446	3.1435008	1.2862716	1.5003231	29.702759	14.417242	6.1296101	4	0	0	0	8	39.215939	0	0	0	129.75427	33.57169	0	3.1961	0	18.684622	17.214357	24.098869	0	36.610088	0	72.86071	17.214357	35.5047	6.4477	0	55.294712	24.098869	0	8.3421621	68.745567	17.214357	48.492046	59.610001	0.86080056	206.81267	267.48471	1.988	2.0399172	-117.12279	-639.20428	133.73138	-8.9734097	8.9734097	-1.4287699	35.289616	13.373569	-1.000965	19.690035	0.0000681	-1.9923443	0.04495497	1.3869352	0.87629932	0.79405212	20.691	2.650929	-118.78092	-640.90411	95.741119	-9.0074797	9.0074797	-1.46068	0.12850057	2048.0056	2.9823925	2.8715496	-104.14588	-614.84717	116.34429	-9.2583103	9.2583103	-1.5953701	397.67517	233.40529	164.26988	339.63831	58.03688	272.38397	192.03149	69.135406	80.352478	0.58692449	0.41307554	0.85405958	0.14594041	0.68494087	0.4828853	217.13046	1.1394157	0.0000076	3.1708333	1.4075127	0.008739075	202.07812
0	Brc1ccc(N2C(=O)C3ON=C(C(=O)c4c([nH0]([nH0]c4C(=O)OCC)c4ccc(C)cc4)C)C3C2=O)cc1	239	17	0.47058824	0.8888889	9	3.7325613	10.149708	4199	67	17	58	101.80302	1.7552246	21	10	0.16129032	17	62	5	10	0.16129032	40	0	21.682915	15.48061	12.274	7.7992001	0	565.38	37	1	26	0	0	0	4	6	0	0	41	26.429993	17.446865	17.722452	10.127793	0	0.32703882	6.3575521	204	1.3392673	2.9587798	-2.9587798	0.10638005	0.10494334	44.906067	84.177734	6.6995511	11.60448	21.408051	12.949531	14.708499	129.77246	70.343193	10.885262	9.4210396	5.9023595	54.267685	2.503756	0.76698995	0.59033668	0.13069303	0.23301002	0.40966332	0.102317	367.80978	283.09576	62.673798	111.73988	196.45392	49.066082	2.9579999	-2.96	2.9579999	-2.96	0.10649087	0.10506757	0.76698995	0.59033668	0.13069303	0.23301002	0.40966332	0.102317	367.80978	283.09576	62.673798	111.73988	196.45392	49.066082	0.10649087	0.10506757	28.525877	11.851653	5.3739672	22.005188	9.0725088	4.0910606	5.3957367	72.024651	35.871346	13.728305	6	0	0	0	18	74.573982	0	0	0	297.71298	90.969955	0	3.6287401	3.1243138	45.146969	76.411736	20.926258	64.019875	19.399862	0	146.95732	0	148.68889	13.6482	117.66752	37.839439	7.53511	18.353294	8.5685997	141.14548	47.633648	145.93214	120.16	0.87512612	479.54965	646.05542	3.293	6.5513635	-291.13007	-2408.6245	41.84153	-9.3635502	9.3635502	-0.93595999	115.16998	41.311657	-6.4392934	51.419014	0.3741309	-2.9917424	0.6172418	7.1415315	1.0885526	14.306407	57.858307	6.0406394	-291.64789	-2379.2004	-46.121689	-9.7884703	9.7884703	-0.79385	0.4586097	18456.18	5.7134795	6.3796134	-267.25055	-2365.8481	-23.55723	-9.4339304	9.4339304	-1.05296	800.43597	394.79376	405.64221	666.06372	134.37222	1167.7999	1200.7009	10.848451	32.901001	0.4932234	0.50677657	0.8321262	0.1678738	1.4589548	1.5000587	506.93686	1.2194358	0.077044882	4.6706672	2.8288574	1.2964352	463.64062
0	O=C1NN=C(C)C1=NNc1ccccc1C(=O)O	239	8	0.5	1	4	2.9631257	8.0420341	630	25	6	28	50.578022	1.8063579	10	5	0.1724138	6	29	4	6	0.20689656	19	0	9.4675388	6.309401	5.1036325	3.0773504	0	246.226	18	0	11	0	0	0	4	3	0	0	19	13.120955	7.2925286	8.5922241	4.22718	0	0.52150291	5.2479277	90	1.8501492	1.8631504	-1.8631504	0.15737171	0.17575113	19.495708	25.969635	0	23.937576	10.324173	27.65803	0	43.257484	24.509808	0	22.717434	3.8753545	27.133842	7.7675405	0.67563891	0.54622155	0.16385926	0.32436106	0.45377845	0.16050179	159.88765	129.26146	38.776737	76.758942	107.38512	37.982204	1.862	-1.862	1.862	-1.862	0.15735768	0.17561762	0.67563891	0.54622155	0.16385926	0.32436106	0.45377845	0.16050179	159.88765	129.26146	38.776737	76.758942	107.38512	37.982204	0.15735768	0.17561762	14.409972	6.43787	3.5261707	10.011409	4.3673625	2.3500609	2.4290807	32.833931	14.16807	6.2884641	5	0	0	4	6	32.409	0	0	18.842079	94.850967	47.756683	27.133842	0.6584	17.888229	36.405972	23.862217	25.385227	27.047791	33.326015	0	70.572739	0	36.082764	6.5710702	47.724434	33.326015	43.273457	3.185575	20.644976	70.572739	18.517742	33.326015	103.15	0.82666796	236.64659	297.85358	1.0190001	4.2684546	-144.49786	-828.40527	2.6591599	-8.99014	8.99014	-1.16758	75.296959	33.682304	2.2740953	29.507462	0.19991453	-7.5620737	-0.65752476	2.3875229	2.3906567	10.177279	27.233368	2.5839777	-144.88594	-822.24384	-29.097	-9.4302597	9.4302597	-1.2215	0.63306582	2618.4326	3.2610221	5.0293541	-129.44305	-806.33539	-19.22595	-8.8466902	8.8466902	-1.28605	430.21844	234.84306	195.37538	295.12119	135.09726	437.2778	363.78894	39.46769	73.488838	0.54586935	0.45413065	0.68597984	0.31402016	1.0164088	0.84559125	246.73798	1.1180973	0.020324606	2.9976645	1.7737193	0.42736021	220.21875
0	s1c2ccccc2[nH0]c1C(=NNc1c[nH0]ccc1)C(=O)N	239	11	0.45454547	0.83333331	6	3.252923	8.4844303	975	29	15	32	57.033642	1.7823013	11	5	0.14705883	16	34	2	6	0.17647059	16	0	11.670786	7.6188021	6.9497361	3.5713673	0	297.34201	21	0	14	0	0	0	5	1	0	1	23	14.656489	9.1209555	10.237184	5.1329932	0	0.48250595	5.523562	108	1.5226343	1.8694777	-1.8694777	0.14455767	0.19499443	42.167442	47.52219	0	52.317207	0	12.949531	0	40.949314	36.764713	0	13.296394	0	24.932074	6.6511192	0.83955061	0.44169921	0.11379281	0.16044939	0.55830079	0.046656571	233.01726	122.59361	31.583193	44.532722	154.95638	12.949531	1.869	-1.87	1.869	-1.87	0.14446227	0.19518717	0.83955061	0.44169921	0.11379281	0.16044939	0.55830079	0.046656571	233.01726	122.59361	31.583193	44.532722	154.95638	12.949531	0.14446227	0.19518717	15.879017	7.5130072	4.0500002	11.353561	5.2736907	2.802701	2.8511987	41.176723	17.903276	8.2359152	4	0	0	2	10	34.353111	0	0	27.163528	159.3952	41.723797	0	1.9928	32.897186	59.474819	23.862217	0	0.92957383	16.663008	0	143.17775	0	34.034435	8.3211098	23.862217	50.234066	0	0.92957383	56.432091	140.28783	8.0155315	31.277687	93.260002	0.8107006	277.54999	366.77164	1.563	2.0604732	-151.38251	-948.93475	97.910751	-8.6620302	8.6620302	-1.1283	66.204552	13.322229	-0.89023137	43.919544	0.003343848	-3.9687157	0.60036224	3.6743674	9.2595587	4.6847019	44.809776	3.9270189	-153.07251	-950.50433	76.956543	-8.9598703	8.9598703	-1.22975	0.31582111	4518.2788	3.8981485	2.0431826	-135.14203	-920.87842	92.093201	-8.5425797	8.5425797	-1.36138	517.7522	333.66415	184.08801	444.21591	73.53627	623.61829	344.2446	149.57613	279.37369	0.64444762	0.35555238	0.85797012	0.14202987	1.2044725	0.66488296	290.54111	1.1012666	0.000506908	4.1132507	1.8326049	0.09260831	270
0	O=C(N=C1N(c2cc3N(C(=NC(=O)C)C(=Cc3cc2C=C1c1ccccc1)c1ccccc1)C(=O)C)C(=O)C)C	239	14	0.5	1	7	3.6076527	10.404996	4787	73	18	66	100.71858	1.5260391	26	10	0.14285715	18	70	8	12	0.17142858	44	0	22.504751	19.082903	12.683332	9.6307678	0	530.58398	40	0	32	0	0	0	4	4	0	0	44	28.551313	21.982399	19.150774	13.208381	0	0.30726835	6.4594316	216	1.4620401	2.7560289	-2.7560289	0.088909477	0.098904036	135.00951	73.11451	0	22.381124	51.798122	0	0	53.436695	122.54904	0	11.365152	0	54.267685	0	0.79755414	0.46117294	0.10357974	0.20244586	0.53882706	0.098866127	417.85602	241.61858	54.267685	106.0658	282.30325	51.798122	2.7550001	-2.756	2.7550001	-2.756	0.088929221	0.099056602	0.79755414	0.46117294	0.10357974	0.20244586	0.53882706	0.098866127	417.85602	241.61858	54.267685	106.0658	282.30325	51.798122	0.088929221	0.099056602	31.425619	13.749023	6.8992767	20.89876	9.0395508	4.5	4.7228851	81.264618	38.855381	15.20029	6	0	0	0	24	65.632835	0	0	0	352.20395	87.578354	0	5.3908	6.2486277	25.690975	95.448868	0	12.7423	33.57106	0	218.08936	35.286369	138.81755	15.762	95.448868	33.57106	6.2486277	12.7423	11.884645	211.71822	60.977345	133.30406	99.480003	0.73625189	523.92181	720.65552	5.5580001	6.2222395	-284.46078	-2639.1431	55.561939	-8.5803699	8.5803699	-1.10238	167.97444	18.867958	-9.9383421	81.980469	0.8142733	-0.78540456	2.9307721	9.8546486	1.3710057	53.526318	91.918816	5.9731922	-285.02618	-2611.0664	5.7788601	-8.6808996	8.6808996	-1.12497	1.1100696	13942.083	5.1260962	5.582715	-260.76837	-2591.1445	-13.45222	-8.5065098	8.5065098	-1.19726	811.24139	525.2157	274.93127	695.35791	115.88354	1446.9692	757.71057	250.28444	689.25867	0.64742219	0.33890191	0.85715282	0.14284717	1.7836481	0.93401366	537.2829	1.0402652	0.051575772	4.8750205	2.5141916	1.1071318	510.04688
0	O=[N+]([O-])c1ccc(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)cc1	239	13	0.46153846	0.85714287	7	3.5139229	8.8493738	1472	37	15	36	61.587975	1.710777	12	6	0.15789473	16	38	2	7	0.18421052	19	1	12.671367	9.1188021	6.9999337	4.1487174	0	320.31198	24	0	16	0	0	0	6	2	0	0	26	17.104084	10.828063	11.596556	6.0244045	0	0.43739632	5.7004399	124	1.4742992	1.8790604	-1.8790604	0.14433995	0.1728936	67.244209	51.550224	20.299505	26.509127	0	6.6995511	0	49.019615	24.509808	0	31.038883	5.6825762	33.931049	0	0.85366368	0.45557338	0.12516764	0.14633629	0.54442662	0.021168651	270.17136	144.18193	39.613625	46.313175	172.30261	6.6995511	1.883	-1.8789999	1.883	-1.8789999	0.14391927	0.17296435	0.85366368	0.45557338	0.12516764	0.14633629	0.54442662	0.021168651	270.17136	144.18193	39.613625	46.313175	172.30261	6.6995511	0.14391927	0.17296435	18.781065	8.5895061	4.4114585	12.152913	5.4422464	2.7528241	2.7557979	44.365517	18.994484	8.7109222	3	0	0	1	11	32.846104	0	0	9.4210396	184.69496	78.61937	0	3.1804841	0	46.415215	0	98.596107	2.3279202	16.663008	0	145.43375	0	38.410683	8.9864101	7.0856161	66.406982	50.935009	18.929667	27.689997	141.14548	2.7567475	32.897186	111.82	0.79118842	316.48456	404.84918	2.96	6.6828251	-177.29716	-1139.8889	187.23914	-8.8790102	8.8790102	-1.51353	71.97287	15.038754	1.9726005	48.920135	0.006550507	-4.1334939	0.65489787	3.5408404	0.53224093	3.8116946	46.947533	6.7364993	-177.58685	-1137.8834	161.49205	-9.0126305	9.0126305	-1.34855	1.3772976	6666.0977	4.5619364	7.2691956	-157.62372	-1106.5835	144.61542	-9.0496702	9.0496702	-1.56244	557.56506	314.58969	242.97537	462.53549	95.029541	592.37238	456.55072	71.614311	135.82164	0.56422061	0.43577942	0.82956332	0.1704367	1.0624274	0.81882954	325.55347	1.0800257	0.003285488	4.2956247	1.9532806	0.24622169	296.57812
0	Oc1cccc(NN=C(C#N)C=2=Nc3ccccc3N=2)c1	239	11	0.45454547	0.83333331	6	3.3125939	8.4712286	1005	29	6	31	50.147804	1.6176711	10	5	0.15151516	6	33	5	6	0.18181819	21	1	10.85487	8.1188021	6.187572	4.1487174	0	276.27899	21	0	15	0	0	0	5	1	0	0	23	14.656489	9.828063	10.258351	6.0244045	0	0.48250595	5.523562	108	1.4697068	1.7295407	-1.7295407	0.14866129	0.20802133	6.6995511	55.980709	20.299505	15.318564	10.324173	11.190562	0	61.274521	36.764713	0	31.038883	11.365152	0	7.7675405	0.84834403	0.55297613	0.071384281	0.151656	0.44702387	0.080271713	227.37645	148.2108	19.132692	40.647427	119.81306	21.514736	1.614	-1.615	1.614	-1.615	0.13878563	0.22291021	0.90750355	0.55297613	0.028980777	0.092496477	0.44702387	0.0635157	243.2326	148.2108	7.7675405	24.791264	119.81306	17.023724	0.13878563	0.22291021	15.879017	7.5130072	4.0500002	10.160821	4.6886325	2.478971	2.2685883	39.36993	14.89207	7.6828055	5	0	0	2	10	38.528683	0	0	9.4210396	157.95802	35.256725	13.566921	2.1947739	25.385227	26.158472	0	51.214245	0	50.234066	0	141.14548	0	8.0001755	8.1170502	0	106.67865	3.5531414	21.845175	20.644976	141.14548	8.2702427	0	93.129997	0.76842344	268.02386	359.54004	1.53	4.4502807	-147.75508	-887.7644	181.0256	-8.8151999	9.0671301	-6.0446701	148.89861	45.410675	3.2930675	32.71624	2.1723428	-6.4362612	-4.4701824	46.754288	80.911873	26.315239	29.423174	3.8072603	-147.97578	-888.78986	131.26785	-8.9429197	9.3056402	-6.1382098	0.72847748	4808.2783	4.1717749	4.6442418	-131.42834	-861.2326	152.38284	-8.8433399	9.3212404	-6.24196	520.91638	259.84149	261.07489	466.19131	54.725063	419.38416	421.63596	1.2334126	2.2518029	0.4988161	0.50118387	0.89494461	0.10505537	0.80508924	0.809412	291.4924	1.0860424	0.027879078	4.3001676	1.5419656	0.71800023	254.39062
0	FC(F)(F)c1cccc(NN=C(C#N)C2=NC(=O)C=3C=CC=CC=3=N2)c1	239	13	0.46153846	0.85714287	7	3.5296965	9.096384	1789	41	6	35	65.144188	1.8612624	9	5	0.13513513	6	37	7	6	0.16216215	23	1	12.949799	9.1188021	7.2350359	4.6487174	0	356.28699	26	0	17	0	3	0	5	1	0	0	28	18.733841	10.905413	12.38036	6.6464133	0	0.41210872	5.8073549	136	1.5165516	2.0833476	-2.0833476	0.20038423	0.12695174	6.6995511	38.540169	20.299505	15.318564	11.190562	12.949531	9.0455017	49.019615	55.719166	0	78.129944	0	13.566921	0	0.8494181	0.63268572	0.043696739	0.15058188	0.36731428	0.10688514	263.7265	196.43565	13.566921	46.752518	114.04338	33.185596	2.0810001	-2.0840001	2.0810001	-2.0840001	0.20038442	0.12667947	0.8494181	0.63268572	0.043696739	0.15058188	0.36731428	0.10688514	263.7265	196.43565	13.566921	46.752518	114.04338	33.185596	0.20038442	0.12667947	20.727041	9	5.2992001	13.65933	5.8226228	3.3832383	3.0589664	43.894138	18.365864	8.7096262	5	0	0	1	15	52.095604	0	0	9.4210396	195.95595	44.238747	0	3.462384	0	29.763206	23.862217	47.661102	3.185575	53.41964	7.7595162	141.14548	0	47.637089	8.9901695	23.862217	126.17376	7.7595162	22.972897	20.644976	141.14548	11.874978	0	89.970001	0.86797279	310.47903	410.48175	4.0837598	4.6879525	-221.42961	-1347.1924	22.98152	-9.2038803	9.1783705	-6.2741399	114.81165	16.149872	2.9448733	50.736389	0.014876767	-4.8552756	-0.77611691	41.415226	38.379902	7.2713952	47.791519	5.1590161	-220.83672	-1346.066	-8.2916603	-9.4124498	9.1515999	-6.2183099	0.59431398	6795.7891	4.3673697	5.3106847	-198.37476	-1302.7205	-5.9894099	-9.2667503	9.22861	-6.3137999	582.4328	230.43417	351.99863	522.8642	59.568584	479.53351	733.56519	121.56447	254.03166	0.39564079	0.60435921	0.89772451	0.10227546	0.82332844	1.2594846	330.3092	1.2134082	0.063130423	4.1946421	1.7729158	1.053936	293.625
0	O=C1N=C(C=C2=CC=NC=C12)c1ccccc1	239	9	0.44444445	0.80000001	5	2.8853006	7.8777628	500	26	6	26	38.379139	1.4761207	9	1	0.035714287	6	28	6	1	0.035714287	16	0	8.9988279	7.6961522	5.316453	4.1487174	1	221.239	17	0	14	0	0	0	2	1	0	0	19	11.664926	9.2507124	8.3433371	5.9494896	0	0.56150466	5.2479277	90	1.6453509	1.0126187	-1.0126187	0.15328126	0.25863847	35.700371	47.296566	0	12.949531	0	0	0	26.718348	61.274521	0	5.6825762	13.566921	5.6825762	0	0.90784043	0.54064339	0.092159562	0.092159562	0.45935664	0	189.6219	112.92494	19.249496	19.249496	95.946465	0	1.168	-1.169	1.168	-1.169	0.24571918	0.22668947	0.81863672	0.48197135	0.11936565	0.18136328	0.51802862	0.061997626	170.98981	100.67004	24.932074	37.881603	108.20137	12.949531	0.24571918	0.22668947	12.055402	5.3254437	2.5599999	7.5938139	3.2461984	1.5197569	1.4500604	33.643139	13.436863	6.5654802	3	0	0	0	12	24.932074	0	0	0	157.88409	19.649082	0	2.2225001	0	6.7903099	41.076572	0	3.185575	39.942207	0	140.71664	0	0	6.79005	23.862217	33.57106	0	9.5567245	0	140.71664	6.7903099	17.214357	41.790001	0.73296881	208.87141	301.8396	1.74	5.9061074	-114.80799	-659.92664	88.19165	-9.8202	9.0996199	-5.9850302	142.7645	50.113907	0.53105909	44.897816	0.000177544	-5.7761469	0.87272978	46.499367	64.161209	0.38049313	44.366756	5.5660281	-114.94019	-656.53607	70.054031	-9.5713301	9.0811396	-5.85955	0.81824994	2316.7068	3.2359717	5.2638841	-104.6357	-643.64996	67.983719	-9.7431498	9.0516195	-6.0070701	422.82083	244.25464	178.56619	372.34711	50.473717	247.42996	180.88754	65.688454	66.542404	0.57767886	0.42232117	0.8806262	0.11937377	0.58518863	0.42781135	232.32719	1.01044	0.00000502	3.2440195	1.5753404	0.007271331	218.95312
0	[S+2]1([O-])([O-])Cc2cccc3cccc(C1)c32	239	6	0.33333334	0.5	4	2.4185035	7.5539055	312	25	10	25	37.857574	1.514303	10	0	0	11	27	0	0	0	16	0	8.9195566	6.878315	6.6771913	3.9451406	0	218.276	15	0	12	0	0	0	0	2	0	1	17	10.466255	7.9662552	7.1565967	5.4494896	0	0.61261392	5.0874629	86	1.8607286	1.4533353	-1.4533353	0.1337005	0.32900926	2.2085397	30.009396	17.061544	21.35475	0	0	0	26.718348	49.019615	0	6.5127993	0	0	32.016521	0.82684553	0.61799002	0.17315447	0.17315447	0.38201001	0	152.88499	114.26729	32.016521	32.016521	70.634232	0	1.451	-1.455	1.451	-1.455	0.13370089	0.32852232	0.82684553	0.61799002	0.17315447	0.17315447	0.38201001	0	152.88499	114.26729	32.016521	32.016521	70.634232	0	0.13370089	0.32852232	10.173011	3.5	1.7439446	8.5612736	2.9063432	1.4323598	1.6587999	32.291931	17.40807	6.010191	2	0	0	0	12	32.016521	0	0	0	139.25424	6.5127993	0	2.8010001	0	48.171688	6.8792672	0	6.37115	0	0	111.00504	0	34.467129	6.0685802	48.171688	0	0	6.37115	5.1459289	140.32623	0	6.8792672	34.139999	0.79390478	184.90152	274.93976	2.276	4.4932885	-108.75552	-629.7984	-16.615141	-8.9818497	8.9818497	-0.76963001	32.744671	3.5066719	-9.883894	22.316355	0.033613935	-23.039268	0.051685881	4.3270593	0.29506162	2.5092869	32.200249	7.5261045	-110.23076	-622.45972	101.3295	-9.2749395	9.2749395	-1.49628	2.1667967	1460.2106	2.5864539	5.2011204	-101.81626	-610.02081	-17.33712	-9.0795202	9.0795202	-0.90653002	379.53833	201.15776	178.38057	309.30664	70.231697	291.87991	259.54373	22.777184	32.33617	0.53000641	0.46999356	0.81495494	0.18504506	0.76903933	0.68384063	210.85223	1.1126773	0.069552712	2.1203816	1.9629489	0.559205	196.17188
0	[Cl+3]([O-])([O-])([O-])[O-].o1c2[c+]cc(C)c3cc(oc3c2c2ccccc12)C	239.5	8	0.875	7	1	2.7288094	8.3090534	618	35	17	37	59.647415	1.6120923	13	2	0.051282052	20	39	0	2	0.051282052	19	0	13.624835	10.041451	8.2335205	5.5653839	0	348.73798	24	0	17	1	0	0	0	6	0	0	26	17.482763	11.568549	11.237184	7.6041903	0	0.43739632	5.7004399	130	0.000000014	2.1203561	-2.1203561	0.16035989	0.21650812	32.217934	21.326929	35.64587	20.713423	0	0	12.723906	62.005161	36.764713	14.74075	0	64.77565	0	5.0075121	0.73030019	0.59915233	0.22810781	0.26969981	0.40084767	0.041592013	223.41478	183.29379	69.783165	82.507072	122.62806	12.723906	2.1210001	-2.1199999	2.1210001	-2.1199999	0.16030174	0.21650943	0.73030019	0.59915233	0.22810781	0.26969981	0.40084767	0.041592013	223.41478	183.29379	69.783165	82.507072	122.62806	12.723906	0.16030174	0.21650943	18.781065	7.3188691	4.4114585	14.957852	5.7674294	3.4498327	3.5945151	45.580311	23.555691	8.6972923	4	0	2	0	13	64.77565	0	30.549246	0	177.24278	38.841591	0	4.75494	0	0	100.00406	0	8.6343956	19.014692	0	145.72981	0	66.652031	8.0118999	119.01875	0	0	8.6343956	22.227524	123.50229	0	66.652031	94.559998	0.85230798	305.92184	409.16898	6.243	33.249107	-200.75467	-1259.5338	308.89273	-9.6558504	9.6558504	-3.7558	46.001667	21.708866	-5.2708516	21.964897	0.000241635	-90.688057	-2.2918329	4.646759	20.136494	-0.027262339	27.235748	37.260326	-200.35735	-1235.2256	354.21689	-8.9234695	8.9234695	-4.1513901	9.2912569	7197.939	4.5431228	36.204269	-185.77776	-1247.0909	1.46411	-10.46435	10.46435	-4.0849099	566.23907	288.40128	277.8378	385.04196	181.19711	611.6991	589.01611	10.563481	22.682981	0.50932777	0.49067223	0.67999893	0.3200011	1.0802841	1.0402251	335.09378	1.1593803	0.010596053	3.983427	2.1340108	0.41004255	300.79688
0	O=C1C(=CC=C2C(=O)C3(C)CCC2C3(C)C)C2CCC1(C)C2(C)C	239.5	9	0.44444445	0.80000001	5	3.077934	8.8781557	1248	51	0	54	63.449711	1.1749947	30	7	0.12280702	0	57	4	9	0.15789473	53	0	15.954325	15.137828	9.4972363	9.0889874	1	326.47998	24	0	22	0	0	0	0	2	0	0	27	17.706743	15.706742	10.982835	9.8281336	0	0.44886449	5.7548876	150	1.4989619	1.2441938	-1.2441938	0.13331224	0.23451327	119.43081	8.5307722	0	16.917038	0	0	0	39.222332	136.99588	0	0	0	27.133842	0	0.92208081	0.58395791	0.077919163	0.077919163	0.41604209	0	321.09683	203.35205	27.133842	27.133842	144.87862	0	1.252	-1.2460001	1.252	-1.2460001	0.13258786	0.23434992	0.92208081	0.58395791	0.077919163	0.077919163	0.41604209	0	321.09683	203.35205	27.133842	27.133842	144.87862	0	0.13258786	0.23434992	17.415638	4.8315973	1.8069333	15.025299	4.1402431	1.5408304	2.5920162	60.327789	34.712212	9.504694	2	0	0	0	20	27.133842	0	0	0	280.13583	16.917038	0	4.8895998	0	11.375222	47.724434	0	8.8215923	6.37115	0	35.286369	75.473625	199.95609	9.5403996	47.724434	0	8.8215923	6.37115	0	110.75999	11.375222	199.95609	34.139999	0.67134422	348.23065	486.30789	3.7739999	3.9645269	-167.53345	-1468.9454	105.85032	-6.6206102	6.6206102	-2.4998	532.71948	375.56952	1.3253007	82.122093	0.16709645	-6.4708924	-17.853102	77.986977	0.06578885	15.154645	80.711243	4.1143289	-167.80508	-1444.501	235.80228	-7.0075998	7.0075998	-2.32969	0.97310156	3833.7168	3.4267445	3.4770222	-158.11938	-1455.6923	174.95352	-6.8642101	6.8642101	-2.1426599	534.19794	338.85242	195.34552	470.75537	63.442554	424.24323	243.40051	143.5069	180.84271	0.63431996	0.36568004	0.88123775	0.11876226	0.79416859	0.45563731	378.06628	0.924586	0.20492594	3.0234873	1.6394382	1.3686948	353.10938
0	O=C1NC(=O)C(CC)(C(=O)N1)C1CCC(OC)CC1	239.5	10	0.5	1	5	2.9366145	8.2170105	656	35	0	39	61.586407	1.5791386	20	5	0.125	0	40	3	5	0.125	37	0	11.323228	8.6902342	6.7386513	4.4823284	0	268.31299	19	0	13	0	0	0	2	4	0	0	20	14.043606	8.9222851	9.0400782	4.5596786	0	0.5023343	5.321928	98	2.1342762	1.9853117	-1.9853117	0.16571979	0.19128717	84.713058	21.966473	0	17.238026	25.899061	0	17.440542	43.506565	18.747677	0	0	13.566921	27.407623	2.503756	0.6819737	0.38731331	0.15926717	0.3180263	0.61268669	0.15875912	186.1718	105.73254	43.478302	86.817902	167.25717	43.339603	1.985	-1.9859999	1.985	-1.9859999	0.16574307	0.19133937	0.6819737	0.38731331	0.15926717	0.3180263	0.61268669	0.15875912	186.1718	105.73254	43.478302	86.817902	167.25717	43.339603	0.16574307	0.19133937	15.39	6.1854935	2.7412255	13.231552	5.2705007	2.3194354	3.6703634	41.623859	27.97414	6.9465175	4	0	0	2	10	43.204517	0	0	11.365152	154.77641	43.339603	0	0.954	36.0215	15.347524	65.19297	0	4.4107962	35.383869	0	0	94.342026	57.188232	6.7160401	82.58654	0	40.432297	6.4686494	0	94.342026	15.347524	68.709885	84.5	0.76561254	272.98972	350.45532	1.6720001	2.3211966	-157.718	-1072.66	-176.53622	-10.57351	10.57351	-0.22194	41.322815	10.895263	-11.131131	15.130317	0.28701648	-7.2203851	0.42848417	5.2062259	0.55100161	9.3755074	26.261448	2.5442805	-158.26225	-1057.7554	-154.5295	-11.03053	11.03053	-0.17247	0.43781221	2763.2871	3.2091658	2.3517342	-145.25006	-1050.0254	-180.41161	-10.68634	10.68634	-0.34582999	472.74509	335.90674	136.83833	356.13687	116.6082	666.7749	271.76093	199.06841	395.01395	0.71054518	0.28945482	0.7533381	0.2466619	1.4104322	0.57485723	282.97864	1.0547283	0.19861108	2.851356	1.4504873	1.2707298	254.39062
0	[I-].O=C(C[nH0+]1ccccc1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	239.5	15	1	0	0	3.5451512	9.4102936	2180	57	6	66	88.60128	1.3424436	36	6	0.086956523	6	69	2	6	0.086956523	61	0	20.552952	16.714813	11.760276	10.465327	0	521.48297	30	0	26	0	0	1	1	2	0	0	33	20.225405	17.648054	13.915487	11.536042	0	0.37824166	6.044394	168	0.000000101	2.5994766	-2.5994766	0.080704346	0.38469285	135.40985	26.231859	17.061544	33.491833	31.975018	0	0	69.610504	64.213699	0	0	0	13.566921	65.855591	0.75646383	0.46619782	0.1736327	0.24353614	0.53380215	0.069903456	346.01929	213.24672	79.422516	111.39753	244.17009	31.975018	2.6029999	-2.6010001	2.6029999	-2.6010001	0.080676146	0.38446751	0.75646383	0.46619782	0.1736327	0.24353614	0.53380215	0.069903456	346.01929	213.24672	79.422516	111.39753	244.17009	31.975018	0.080676146	0.38446751	23.168043	8.7412529	3.8655953	22.41514	8.4472675	3.7324886	6.3115559	77.81855	42.293453	13.292727	2	1	1	1	25	13.566921	58.088055	0	0	328.91858	8.458519	13.566921	1.7535	97.155403	5.6876111	30.330866	0	17.643185	3.185575	0	105.00145	150.94725	85.091606	11.30488	95.632393	25.385227	17.643185	9.6542244	0	274.38828	5.6876111	66.652031	41.18	0.83018595	457.41681	628.15204	5.8429999	2.1966124	-217.69897	-2012.3253	-49.346809	-8.0652399	8.0652399	0.099849999	108.16516	21.664492	-0.42957917	61.954536	0.094272174	-51.727306	0.93273354	11.335468	7.8795109	12.183656	62.384117	1.9017731	-217.93771	-1975.1156	-1.26714	-8.3377104	8.3377104	0.02761	4.5792112	12403.764	4.8770437	13.387968	-202.70952	-1962.6255	-50.623219	-5.5691099	5.5691099	-2.4929299	702.73175	497.92795	204.80383	556.48553	146.24622	1296.1064	532.69476	293.12411	763.41168	0.70856047	0.29143953	0.79188901	0.208111	1.8443829	0.75803429	493.6882	1.1434855	0.10720357	4.179244	1.7511171	1.3683664	456.04688
0	O=[N+]([O-])c1ccc(cc1)C1=NN(c2ccccc2)C(=O)C1=NNc1ccccc1	239.5	13	0.46153846	0.85714287	7	3.5092399	9.4447222	2289	45	18	44	73.008438	1.6592827	15	5	0.10638298	18	47	4	6	0.12765957	25	0	15.096503	11.582904	8.7536478	6.3927345	0	385.383	29	0	21	0	0	0	5	3	0	0	32	20.216969	13.940947	14.13103	9.2659864	0	0.38828552	6	152	1.4080775	2.1168017	-2.1168017	0.14207475	0.12442732	33.4179	70.442986	6.6995511	15.318564	0	6.6995511	12.949531	73.529427	73.529427	0	22.717434	0	47.497971	0	0.81492114	0.59887779	0.13091969	0.18507889	0.40112224	0.054159194	295.65527	217.27425	47.497971	67.147049	145.52809	19.649082	2.1199999	-2.115	2.1199999	-2.115	0.14198112	0.12434988	0.81492114	0.59887779	0.13091969	0.18507889	0.40112224	0.054159194	295.65527	217.27425	47.497971	67.147049	145.52809	19.649082	0.14198112	0.12434988	22.203125	10.543388	5.4375181	14.803585	6.9185343	3.526248	3.5316935	54.867893	21.252106	10.670098	3	0	0	1	16	32.409	0	0	9.4210396	227.5555	80.378334	0	3.8138001	3.0017917	35.746124	23.862217	50.935009	3.185575	33.326015	0	247.00458	0	8.2702427	11.10611	30.947832	33.326015	53.936798	3.185575	26.158472	247.00458	10.772279	0	102.88	0.77892959	362.80234	494.75974	4.7919998	5.9829793	-211.74844	-1530.5259	164.29913	-8.7797203	8.7797203	-1.65054	108.41305	31.579712	0.87930518	66.409409	0.002175174	-4.8400574	1.385473	5.2020259	1.5710585	3.8342547	65.530098	5.4444065	-212.11731	-1523.1475	132.51497	-8.9911003	8.9911003	-1.2943	1.065208	8118.9956	4.5899177	6.4321389	-190.99306	-1495.4691	123.70328	-8.7655697	8.7655697	-1.77783	641.36316	328.14224	313.22095	526.72504	114.63814	695.66156	662.46228	14.921298	33.199257	0.5116325	0.4883675	0.8212586	0.17874138	1.0846609	1.0328972	384.73105	1.0512087	0.000259544	3.7295151	3.1838939	0.06008381	366.60938
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1cccc([N+](=O)[O-])c1)c1ccccc1C	239.5	12	0.5	1	6	3.3654659	8.997859	1488	41	17	40	71.177254	1.7794313	15	4	0.093023255	17	43	1	4	0.093023255	25	0	14.310325	10.033015	8.7325878	4.3987174	0	353.40601	25	0	17	0	0	0	5	2	0	1	28	17.38854	11.53517	12.13103	6.1935067	0	0.43513325	5.8073549	136	1.4161966	1.7685691	-1.7685691	0.15368408	0.16288319	46.214058	88.064392	0	24.357187	0	6.6995511	0	33.211121	81.035141	18.842079	0	0	33.931049	0	0.87774926	0.50253373	0.10209292	0.12225076	0.49746627	0.020157842	291.72397	167.01938	33.931049	40.6306	165.33519	6.6995511	1.77	-1.766	1.77	-1.766	0.15367232	0.16308041	0.87774926	0.50253373	0.10209292	0.12225076	0.49746627	0.020157842	291.72397	167.01938	33.931049	40.6306	165.33519	6.6995511	0.15367232	0.16308041	18.367348	7.9349999	3.8399999	13.877055	5.9198718	2.8377478	3.2860155	49.925896	25.214106	9.5900373	2	0	0	0	15	18.842079	0	0	0	231.14822	71.68734	0	3.7274201	3.1243138	42.310722	0	67.739746	3.185575	0.69307917	0	146.65897	0	89.069801	9.6700401	7.0856161	35.225109	54.752399	3.185575	11.02699	159.15622	16.804737	65.545555	79.769997	0.80616355	332.35458	438.38004	4.5869999	10.185245	-184.13052	-1314.5155	162.23103	-8.67346	8.67346	-1.27271	81.609467	13.402918	-3.777956	42.721256	0.46226493	-6.0645027	0.76631337	4.3766704	0.29761565	19.880041	46.49921	10.393385	-185.98518	-1311.682	119.11772	-9.3383102	9.3383102	-1.44653	1.5273445	5717.0581	4.0220675	10.952866	-165.85545	-1279.4406	112.98928	-9.0862703	9.0862703	-1.3705601	571.53595	291.13834	280.39758	485.2258	86.31012	515.31488	495.18216	10.740749	20.132717	0.50939637	0.4906036	0.84898567	0.15101433	0.90163159	0.86640596	346.57388	1.1412848	0.15137576	3.4511132	1.8261625	1.342726	309.65625
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1ccccc1OC)c1ccccc1C	239.5	11	0.45454547	0.83333331	6	3.2550814	8.8889103	1295	40	17	42	68.360031	1.6276197	18	5	0.11111111	17	45	0	5	0.11111111	28	0	14.454864	11.033015	8.762188	4.4047008	0	338.435	24	0	18	0	0	0	4	1	0	1	27	16.518297	12.53517	11.775188	6.2103434	0	0.44886449	5.7548876	130	1.4502691	1.6934161	-1.6934161	0.11465383	0.20503306	46.701904	105.29103	0	24.357187	0	0	0	57.720928	81.035141	18.842079	0	0	0	2.503756	0.99255836	0.47585359	0.007441644	0.007441644	0.52414644	0	333.94827	160.1019	2.503756	2.503756	176.35013	0	1.694	-1.691	1.694	-1.691	0.11452184	0.20520402	0.99255836	0.47585359	0.007441644	0.007441644	0.52414644	0	333.94827	160.1019	2.503756	2.503756	176.35013	0	0.11452184	0.20520402	17.415638	7.7091413	3.4855967	13.629498	5.9643822	2.6745234	3.3871474	51.784275	29.153727	9.7116117	2	0	0	0	15	18.842079	0	0	0	262.77863	42.019012	0	3.8278201	14.124202	35.225109	0	16.804737	3.185575	36.076946	0	146.65897	0	91.55648	9.6597996	0	46.224995	3.8173931	8.4290028	8.2702427	159.15622	16.804737	100.92942	43.18	0.75279951	336.45203	449.56857	4.5689998	7.7796822	-168.73492	-1275.265	121.53535	-8.3249197	8.3249197	-0.22033	87.999756	15.559983	-0.56516683	44.580418	0.23201394	-2.8055756	0.49350962	4.2155113	0.83780926	22.918322	45.145584	7.8147569	-170.5845	-1270.8145	64.675407	-8.9299803	8.9299803	-0.35222	0.89113873	4405.2427	3.6078401	8.5900974	-153.3439	-1240.6919	83.551582	-8.7207499	8.7207499	-0.37821001	568.46283	333.12427	235.33856	566.81671	1.6460955	564.3125	397.95752	97.785713	166.35503	0.58600891	0.41399109	0.99710429	0.002895696	0.99269909	0.70005894	354.21368	1.0364552	0.20524366	3.2231109	1.8399469	1.4601926	326.53125
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	239.5	13	0.46153846	0.85714287	7	3.5023208	9.2150612	1884	44	17	39	75.601364	1.9384965	12	4	0.095238097	17	42	2	4	0.095238097	23	0	14.574036	9.0330153	8.8153601	3.8927345	0	384.37601	27	0	16	0	0	0	6	4	0	1	30	18.965891	10.53517	13.024878	5.5993195	0	0.41024774	5.9068904	146	1.3904313	2.0893321	-2.0893321	0.13048211	0.13787673	57.927708	92.092422	0	24.357187	0	13.399102	0	12.254904	56.52533	18.842079	0	0	67.862099	0	0.76326692	0.45296288	0.19769834	0.23673309	0.54703712	0.039034754	261.99963	155.48441	67.862099	81.2612	187.77641	13.399102	2.092	-2.0880001	2.092	-2.0880001	0.13049713	0.13793103	0.76326692	0.45296288	0.19769834	0.23673309	0.54703712	0.039034754	261.99963	155.48441	67.862099	81.2612	187.77641	13.399102	0.13049713	0.13793103	20.280001	8.7885342	4.4518433	15.014549	6.4257674	3.2247782	3.5733335	48.869514	23.190483	9.627656	2	0	0	0	14	18.842079	0	0	0	203.55927	112.31794	0	3.3271999	3.1243138	49.396339	0	118.67475	0	0.69307917	0	146.65897	0	58.500534	9.8617802	14.171232	35.225109	105.68741	0	13.783738	159.15622	16.804737	32.21954	125.59	0.87786561	343.26083	437.85287	4.263	9.7654963	-213.40248	-1469.3435	172.60706	-9.0009699	9.0009699	-1.50652	84.074905	16.56558	-5.2213602	48.498596	0.087870784	-13.502144	1.6625078	4.6206965	0.59193397	12.639652	53.719959	10.278838	-215.33472	-1464.9976	145.48236	-9.6229401	9.6229401	-1.65985	1.8514276	7613.5073	4.4505558	10.506477	-191.0733	-1427.6913	117.2925	-9.4081602	9.4081602	-1.63142	581.02533	279.87109	301.15424	410.45404	170.57129	585.49036	628.81	21.283131	43.319695	0.48168486	0.51831514	0.70643055	0.29356945	1.0076847	1.082242	350.82156	1.2379259	0.10586558	3.7334151	1.7964538	1.214741	310.5
0	Cl.[nH0]1c(ccc2ccccc12)C=Cc1ccc(N(C)C)cc1	239.5	13	1	0	0	3.4767766	8.4348459	1076	30	16	41	56.238388	1.371668	19	5	0.11904762	17	42	1	6	0.14285715	24	0	13.547376	11.428204	7.0353322	5.4700847	0	310.828	22	0	19	1	0	0	2	0	0	0	23	14.656489	13.372033	10.220346	7.9158163	0	0.4530769	5.523562	108	0.0000000821	1.2904835	-1.2904835	0.11267069	0.21715052	34.500408	64.583733	7.9733639	0	0	0	0	109.96043	85.784325	36.07946	0	5.6825762	0	0	0.98350793	0.68929601	0.016492063	0.016492063	0.31070399	0	338.88174	237.50681	5.6825762	5.6825762	107.0575	0	1.286	-1.291	1.286	-1.291	0.11275272	0.21688613	0.98350793	0.68929601	0.016492063	0.016492063	0.31070399	0	338.88174	237.50681	5.6825762	5.6825762	107.0575	0	0.11275272	0.21688613	18.340265	8.7408953	4.9967127	13.809827	6.4857507	3.6681995	4.0712318	50.489067	24.490932	9.5635242	1	0	0	0	17	5.6825762	0	0	0	303.08661	20.098654	0	5.2732	3.1243138	16.78553	0	0	5.9423227	65.794373	0	181.14894	35.286369	55.25824	9.8404999	0	16.78553	3.1243138	5.9423227	7.4738488	176.43184	35.286369	118.29587	16.129999	0.69817233	344.5643	445.20239	5.6820002	1.2182512	-150.92615	-956.80994	77.930206	-7.9086699	7.9086699	-0.56794	77.712791	10.858248	-0.57763267	54.890041	0.016567979	-1.4552661	1.2123318	7.084702	2.5286131	3.650898	55.467674	0.68520945	-150.26785	-952.27301	80.591316	-8.1076498	8.1076498	-0.61251998	0.24538231	10931.189	5.9302588	0.50798225	-138.07643	-935.92279	65.476433	-8.1863804	8.1863804	-0.79267001	695.02948	343.78659	346.03232	690.25684	4.7726717	442.10956	446.72772	2.2457314	4.6181722	0.49463594	0.49786708	0.99313313	0.006866862	0.63610184	0.64274639	366.80023	0.97200191	0.008224436	5.0932465	2.2939835	0.46189976	319.78125
0	Cl.O=C1N(N=C(C)C1CC1C(=O)N(N=C1C)c1ccccc1)c1ccccc1	239.5	14	1	0	0	3.5060217	9.2133951	1878	44	12	49	80.643448	1.6457847	21	6	0.11764706	12	51	4	6	0.11764706	35	0	16.465406	12.63531	8.9424534	6.7925644	1	396.87799	28	0	21	1	0	0	4	2	0	0	30	18.965891	14.396976	13.058551	8.9375238	0	0.38983503	5.9068904	146	0.000000105	2.0043612	-2.0043612	0.12800367	0.13477811	56.052963	56.052963	7.9733639	0	0	25.899061	0	95.216286	73.529427	36.07946	18.842079	0	27.133842	0	0.86634159	0.63209194	0.068385199	0.13365839	0.36790806	0.065273196	343.74652	250.80109	27.133842	53.032902	145.97835	25.899061	2.0090001	-2.0050001	2.0090001	-2.0050001	0.12792434	0.13466334	0.86634159	0.63209194	0.068385199	0.13365839	0.36790806	0.065273196	343.74652	250.80109	27.133842	53.032902	145.97835	25.899061	0.12792434	0.13466334	22.68	9.8712816	4.6944447	17.412861	7.4995189	3.5398946	4.6638598	59.146652	29.253347	11.108965	4	0	0	0	16	45.975922	0	0	0	278.29611	52.697266	0	4.2563	6.0035834	16.031063	47.724434	0	8.8215923	33.326015	0	176.43184	18.868406	124.66702	11.2636	47.724434	33.326015	14.825175	0	5.513495	195.30025	16.031063	119.15352	65.339996	0.76314414	396.77945	520.0564	4.2199998	3.6738675	-208.85619	-1519.4595	74.294853	-8.7109003	8.7109003	-0.14092	83.779671	25.495773	-3.3750863	41.100189	0.061903056	-1.5854005	0.02036183	7.732583	4.4455352	9.3688593	44.475273	3.2586319	-208.46826	-1500.8663	31.04706	-8.8492804	8.8492804	-0.20252	0.52040446	52761.898	11.530064	3.2886889	-189.1682	-1485.8783	33.568741	-8.7803602	8.7803602	-0.37830001	748.53906	372.7894	375.74969	687.96246	60.576626	748.9339	753.37811	2.9603047	4.4442534	0.49802262	0.50197738	0.91907352	0.08092647	1.0005274	1.0064647	424.71857	1.1080657	0.033293456	7.705801	3.752316	1.4060385	358.17188
0	O=C1NC(C)=C(C(=O)OC)C(N1)c1ccc2OCOc2c1	239.8	9	0.44444445	0.80000001	5	2.987323	8.5201092	865	34	6	35	59.309326	1.6945522	14	5	0.13513513	6	37	3	5	0.13513513	28	0	11.55775	8.5165081	6.3602786	3.3153841	0	290.27499	21	0	14	0	0	0	2	5	0	0	23	14.982763	9.4472294	10.096556	4.3770099	0	0.48250595	5.523562	112	1.7365216	2.2378528	-2.2378528	0.14344072	0.14612067	44.493366	43.742973	16.917038	38.439301	0	14.708499	17.440542	45.466026	12.254904	0	0	13.566921	13.566921	7.7850504	0.75010228	0.34517956	0.13010915	0.24989772	0.65482044	0.11978857	201.31361	92.639824	34.918892	67.067932	175.74171	32.14904	2.2379999	-2.2390001	2.2379999	-2.2390001	0.14343163	0.14604734	0.75010228	0.34517956	0.13010915	0.24989772	0.65482044	0.11978857	201.31361	92.639824	34.918892	67.067932	175.74171	32.14904	0.14343163	0.14604734	15.879017	6.6299357	3.2	12.336587	5.0809422	2.4266896	2.9848325	40.185101	24.288898	7.3170581	2	0	0	2	9	27.133842	0	0	11.365152	151.91745	63.276901	0	1.3117	58.021278	12.57542	34.862103	22.984112	3.185575	41.326191	0	52.929554	3.9819686	67.675087	7.1800399	58.724319	21.999775	36.0215	23.596722	0	52.929554	35.559532	68.709885	85.889999	0.81189996	268.38153	357.52557	1.0880001	3.1658075	-173.46164	-1122.2698	-132.58733	-9.0724802	9.0724802	-0.22075	48.956249	11.755097	-5.4799924	27.10688	0.14045814	-7.4853778	0.3045353	3.1614008	0.80654645	6.4878788	32.586872	3.0682895	-174.01212	-1116.4076	-151.3152	-9.0522499	9.0522499	-0.37088001	0.47645155	3202.6226	3.3216057	3.1984639	-159.00417	-1099.5757	-148.26031	-9.1701498	9.1701498	-0.32754999	492.71661	342.83752	149.87909	377.30219	115.41443	767.27039	335.57928	192.95844	431.6911	0.69581074	0.30418923	0.76575899	0.23424099	1.5572245	0.68107969	289.97556	1.1187955	0.13830796	2.9059632	1.8881093	1.0807213	259.45312
0	O=C1c2ccc(C)cc2C(=O)c2ccc(C)cc12	240	9	0.44444445	0.80000001	5	2.7640269	8.072238	535	33	12	30	38.187168	1.2729056	12	2	0.0625	12	32	2	2	0.0625	18	0	10.280599	9.4641018	5.884316	5.4760675	0	236.26999	18	0	16	0	0	0	0	2	0	0	20	12.861443	10.861443	8.575387	7.4206867	0	0.53921634	5.321928	100	1.8321105	1.0629164	-1.0629164	0.18299712	0.26964608	34.426476	25.592316	0	16.917038	0	0	0	90.932053	24.509808	0	0	0	27.133842	0	0.87638992	0.64951348	0.1236101	0.1236101	0.35048652	0	192.37769	142.5757	27.133842	27.133842	76.935829	0	1.064	-1.064	1.064	-1.064	0.18327068	0.26973686	0.87638992	0.64951348	0.1236101	0.1236101	0.35048652	0	192.37769	142.5757	27.133842	27.133842	76.935829	0	0.18327068	0.26973686	13.005	4.8355556	2.1768708	8.7209339	3.1583741	1.3942435	1.5302206	37.765514	15.034484	7.0171409	2	0	0	0	14	27.133842	0	0	0	166.9191	16.917038	0	3.07884	0	11.375222	0	0	66.837883	0	0	105.85911	0	66.652031	6.9222999	47.724434	0	0	19.113449	0	105.85911	11.375222	66.652031	34.139999	0.71592176	219.51154	330.02209	3.6340001	0.019723084	-123.7517	-757.90717	-21.60606	-9.8064098	9.8064098	-1.33043	53.417915	4.9732828	-0.58717179	44.470863	0.0000676	-1.6073153	1.3288118	2.8261504	0.19942567	-0.18126224	45.058037	0.11108105	-123.95926	-752.87903	-25.603319	-9.7590904	9.7590904	-1.28692	0.002817951	2382.5366	3.1755247	0.041701321	-115.67269	-743.70264	-32.19363	-9.8792295	9.8792295	-1.34179	453.95139	249.4335	204.51787	405.43686	48.514507	265.39725	217.60701	44.915638	47.790237	0.54947186	0.45052814	0.8931284	0.1068716	0.58463806	0.47936195	250.46442	0.97569233	0.008295666	3.5764804	1.5358974	0.32574782	242.15625
0	Oc1[nH0]c2ccc(C)cc2c(C)c1	240	7	0.42857143	0.75	4	2.4423878	7.1126966	226	19	10	24	33.931606	1.4138168	11	3	0.12	11	25	0	3	0.12	14	0	7.7038283	6.809401	4.2362046	3.5653841	0	173.215	13	0	11	0	0	0	1	1	0	0	14	9.4222851	7.7151785	6.1647038	4.7708569	0	0.64772749	4.8073549	68	2.0515599	0.88420832	-0.88420832	0.24758312	0.3893522	27.800856	23.761095	0	12.949531	10.324173	0	0	78.677147	12.254904	0	0	5.6825762	0	7.7675405	0.86734414	0.58243185	0.075048991	0.13265583	0.41756815	0.057606842	155.44353	104.38216	13.450116	23.774288	74.835655	10.324173	0.88599998	-0.884	0.88599998	-0.884	0.24717833	0.38914028	0.86734414	0.58243185	0.075048991	0.13265583	0.41756815	0.057606842	155.44353	104.38216	13.450116	23.774288	74.835655	10.324173	0.24717833	0.38914028	9.5510206	3.6300001	1.92	6.7601585	2.4868608	1.279125	1.293198	28.596724	13.345277	5.2647233	2	0	0	1	9	5.6825762	0	0	0	128.6765	19.649082	13.566921	2.55724	25.385227	16.78553	0	0	6.37115	0	0	75.289841	0	71.466629	5.2881799	0	42.170757	0	11.185751	4.7171016	70.572739	0	66.652031	33.119999	0.69510609	179.21782	249.19217	2.8729999	3.8227668	-90.489304	-486.80569	-1.08323	-8.8132601	8.8132601	-0.51599002	35.991676	2.6040299	-1.4766403	29.777084	0.000396779	-3.2041495	0.34113553	3.4611368	0.15929262	-0.1921052	31.253725	3.2845793	-90.696228	-485.39844	-17.29812	-8.7945404	8.7945404	-0.64903003	0.63367975	1182.2878	2.6125755	3.5906732	-83.642319	-475.95282	-16.17638	-8.8624201	8.8624201	-0.63617003	375.3136	222.03955	153.27403	310.60669	64.706909	196.72705	135.49425	68.765526	61.232803	0.59161079	0.40838924	0.82759243	0.17240758	0.52416712	0.36101609	201.69792	0.92892241	0.020223456	2.5639484	1.7030189	0.36461705	186.46875
0	Cl.O=C1NC2C(N1)C1(C)CCC2C1(C)C	240	6	1	0	0	2.2612796	7.3557191	244	26	0	34	52.209366	1.5355695	19	3	0.085714288	0	35	1	3	0.085714288	34	0	10.279258	7.6462646	5.537293	4.2558188	0	230.739	15	0	11	1	0	0	2	1	0	0	16	10.137828	7.7236147	6.4661622	4.2558188	0	0.59002918	5	88	0.0000000397	1.3662708	-1.3662708	0.23183899	0.24390046	59.715405	14.822693	7.9733639	17.238026	0	0	17.440542	17.402626	56.243034	36.07946	0	13.566921	0	0.27378201	0.8700707	0.51324117	0.057488542	0.12992932	0.4867588	0.072440781	209.47461	123.56582	13.840703	31.281246	117.19003	17.440542	1.37	-1.365	1.37	-1.365	0.23138686	0.24395604	0.8700707	0.51324117	0.057488542	0.12992932	0.4867588	0.072440781	209.47461	123.56582	13.840703	31.281246	117.19003	17.440542	0.23138686	0.24395604	11.484375	3.0178571	1.090319	11.863564	3.125078	1.1312876	2.4716372	37.211067	23.468933	6.1274943	1	0	0	2	11	13.566921	0	0	11.365152	176.61867	17.440542	0	2.2945001	36.0215	4.8299561	7.9639373	0	4.4107962	0	0	0	37.736813	176.34175	6.0820398	23.862217	0	40.432297	7.9639373	0	37.736813	4.8299561	152.47954	41.130001	0.76055884	240.75586	303.38086	2.523	5.7809525	-120.52295	-741.96698	-59.002838	-9.88451	9.88451	0.57260001	314.95651	196.16513	-5.4862204	61.650558	0.23752841	-2.8133419	0.56626171	44.4245	3.6712883	12.355627	67.048157	4.8424582	-119.8776	-729.13892	34.927391	-6.9575601	6.9575601	-2.60201	0.6835534	2338.5754	3.1835756	7.0638638	-109.84671	-726.7489	-75.504013	-9.8130302	9.8130302	0.27462	444.15216	262.08865	182.06351	417.64603	26.50614	359.06146	248.51669	80.025154	110.54478	0.59008753	0.40991247	0.94032192	0.059678059	0.80841994	0.5595305	249.65102	1.0661538	0.19573498	2.3825281	1.5301419	1.0540768	216.42188
0	N#CC(=Nc1ccc(N(C)C)cc1)c1ccc(cc1)C(=Nc1ccc(N(C)C)cc1)C#N	240	19	0.47368422	0.89999998	10	3.996695	9.6686211	3532	49	18	56	77.451569	1.3830637	24	12	0.20689656	18	58	2	14	0.24137931	36	2	18.611485	15.928204	10.04181	6.4641018	0	420.51999	32	0	26	0	0	0	6	0	0	0	34	23.087212	18.518297	15.405417	9.382143	0	0.35236704	6.0874629	160	1.4075685	1.9556586	-1.9556586	0.075567357	0.14329095	69.000816	64.583733	53.998116	0	0	0	0	190.99399	49.019615	0	35.484978	11.365152	0	0	0.97604543	0.60462832	0.023954555	0.023954555	0.39537168	0	463.08124	286.86374	11.365152	11.365152	187.58266	0	1.948	-1.954	1.948	-1.954	0.075975358	0.14329581	0.97604543	0.60462832	0.023954555	0.023954555	0.39537168	0	463.08124	286.86374	11.365152	11.365152	187.58266	0	0.075975358	0.14329581	26.602076	13.185255	7.7586207	17.852007	8.7243814	5.0827498	4.8671165	68.363029	34.156967	12.741281	4	0	0	0	20	46.850132	0	0	0	370.31586	40.197308	0	5.107368	6.2486277	5.513495	0	95.322205	6.37115	165.15981	0	211.71822	0	11.02699	13.16	0	95.689774	6.2486277	39.574642	11.02699	211.71822	5.513495	131.58875	78.779999	0.68829095	474.44641	610.96252	3.576	1.7039548	-212.30286	-1646.1028	222.14545	-8.1251602	8.1251602	-1.03548	130.61827	28.244368	0.84759569	81.380104	0.017393185	-1.3570161	3.2080135	5.9033608	0.31674767	11.865031	80.532509	1.5075547	-212.53241	-1640.7932	215.18954	-8.3099499	8.3099499	-1.11406	0.30837142	16968.619	6.3522844	0.82582688	-191.64122	-1608.7643	192.59355	-8.4260502	8.4260502	-1.28767	785.8006	450.02124	335.77939	778.05664	7.743989	876.64136	656.11292	114.24184	220.52844	0.57269138	0.42730862	0.99014509	0.009854903	1.1156027	0.83496106	477.94736	0.96401173	0.026278077	7.0166216	1.2484577	1.1374304	436.21875
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccccc1O	240	12	0.5	1	6	3.3011227	9.2457895	1713	49	12	42	68.680527	1.6352506	15	5	0.11111111	12	45	5	6	0.13333334	28	0	14.301503	11.196153	8.1791534	5.7320509	0	361.35699	27	0	20	0	0	0	3	4	0	0	30	19.129028	13.137464	12.986071	8.1161566	0	0.41024774	5.9068904	148	1.5284797	2.4224298	-2.4224298	0.11310343	0.14829937	40.451927	66.422142	6.6995511	8.6190128	20.648346	25.899061	0	36.764713	73.529427	0	9.4210396	3.8753545	27.133842	15.535081	0.72211397	0.49629763	0.13893835	0.27788603	0.5037024	0.1389477	241.90781	166.25945	46.544277	93.091682	168.74004	46.547409	2.4200001	-2.421	2.4200001	-2.421	0.11322314	0.14828584	0.72211397	0.49629763	0.13893835	0.27788603	0.5037024	0.1389477	241.90781	166.25945	46.544277	93.091682	168.74004	46.547409	0.11322314	0.14828584	20.280001	8.3935947	3.7732427	13.836246	5.6348677	2.5027485	2.8876081	51.709896	20.954105	9.7814713	5	0	0	3	14	36.554882	0	0	9.4210396	185.01007	56.215202	27.133842	2.2070999	46.39777	13.274315	47.724434	25.385227	6.37115	55.931343	0	146.3889	17.643185	8.0001755	10.10623	47.724434	42.048233	46.39777	17.985727	8.0001755	141.14548	30.9175	32.897186	102.23	0.78230429	334.99948	461.9136	2.799	7.0496564	-202.33525	-1484.4603	0.97930998	-8.77036	8.77036	-0.89792001	100.30012	26.964762	-0.58513361	52.621799	0.060873929	-9.0625162	0.41213563	4.7408724	0.56330919	15.499674	53.206936	7.2103405	-202.80693	-1471.8154	-44.76268	-8.8649998	8.8649998	-0.89951003	0.87359858	5358.269	3.8507385	7.0989118	-184.71097	-1452.8228	-34.81155	-8.7048302	8.7048302	-0.95393002	587.22571	352.33801	234.88766	438.95636	148.26932	852.65802	568.66302	117.45036	283.995	0.60000443	0.39999554	0.74750882	0.25249118	1.4520108	0.96838921	353.45242	1.1196731	0.20040719	3.6512802	1.6815662	1.6345636	322.73438
0	Brc1cccc(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)c1	240	13	0.46153846	0.85714287	7	3.4593163	9.3331623	1997	49	12	42	76.099213	1.811886	14	5	0.11111111	12	45	5	6	0.13333334	28	0	16.188114	10.618802	9.0514078	5.1487174	0	440.25699	28	1	19	0	0	0	5	3	0	0	31	19.836134	12.430357	13.469234	7.2828231	0	0.39893496	5.9541965	152	1.4501997	2.414032	-2.414032	0.12161293	0.14844181	47.195145	51.489697	6.6995511	23.937576	10.324173	25.899061	0	49.019615	92.644463	0	22.717434	3.8753545	27.133842	7.7675405	0.79658455	0.55100715	0.10517053	0.20341542	0.44899282	0.098244898	293.70349	203.15825	38.776737	74.999969	165.54521	36.223236	2.414	-2.4119999	2.414	-2.4119999	0.12178956	0.14842455	0.79658455	0.55100715	0.10517053	0.20341542	0.44899282	0.098244898	293.70349	203.15825	38.776737	74.999969	165.54521	36.223236	0.12178956	0.14842455	21.240376	9.0133333	4.2579994	16.100271	6.7570534	3.1670728	3.885371	53.731102	21.810898	10.515291	5	0	0	3	13	45.975922	0	0	18.842079	210.66156	61.155785	13.566921	2.7218001	21.012543	33.919292	47.724434	25.385227	3.185575	69.408775	0	149.444	0	51.46759	11.09022	47.724434	33.326015	46.39777	6.37115	31.700256	141.14548	16.031063	78.85128	106.39	0.90072912	368.70346	488.77847	3.247	4.5368118	-215.53113	-1568.2069	75.160919	-8.6428404	8.6428404	-0.95459002	104.2384	29.043747	1.4604071	55.370586	0.048140876	-9.1408834	0.68331248	4.7780986	0.98501712	14.314508	53.910179	4.1865101	-215.68224	-1560.2521	32.065269	-8.86654	8.86654	-1.01666	0.58744538	7526.457	4.1346827	4.6585374	-195.53061	-1530.9132	41.804722	-8.6669502	8.6669502	-1.07579	637.78644	318.68643	319.10004	522.2276	115.55883	769.30902	769.66925	0.41360411	0.36024031	0.49967575	0.50032425	0.81881267	0.18118735	1.2062173	1.2067821	387.26865	1.266471	0.14824338	3.545392	2.2349815	1.3650606	347.625
0	Clc1ccc(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)cc1	240	14	0.5	1	7	3.4946849	9.3273373	2018	49	12	42	76.099213	1.811886	14	5	0.11111111	12	45	5	6	0.13333334	28	0	15.358047	10.618802	8.6363735	5.1487174	0	395.806	28	0	19	1	0	0	5	3	0	0	31	19.836134	12.430357	13.469234	7.2828231	0	0.39893496	5.9541965	152	1.4370837	2.4355352	-2.4355352	0.12053921	0.14713122	49.462685	51.489697	6.6995511	23.937576	10.324173	25.899061	0	61.274521	66.346657	0	22.717434	3.8753545	27.133842	7.7675405	0.78987372	0.5298416	0.10864019	0.21012628	0.4701584	0.10148609	281.92813	189.11534	38.776737	74.999969	167.81274	36.223236	2.4349999	-2.4349999	2.4349999	-2.4349999	0.12073922	0.14702259	0.78987372	0.5298416	0.10864019	0.21012628	0.4701584	0.10148609	281.92813	189.11534	38.776737	74.999969	167.81274	36.223236	0.12073922	0.14702259	21.240376	9.0133333	4.2579994	15.481152	6.4864955	3.0366719	3.5863721	52.861103	20.940899	10.265556	5	0	0	3	13	45.975922	0	0	18.842079	198.88618	61.155785	13.566921	2.5657001	21.012543	33.919292	47.724434	25.385227	3.185575	69.408775	0	149.88951	0	44.66214	10.78282	47.724434	33.326015	46.39777	6.37115	32.14576	141.14548	16.031063	72.04583	106.39	0.83196765	356.9281	475.74683	3.0039999	5.7094822	-216.42105	-1560.0179	62.699409	-8.5687399	8.5687399	-0.97706997	103.88818	29.028751	1.1093106	54.902493	0.039315358	-7.2599087	0.57918537	4.8229041	0.96320802	14.515524	53.793182	5.4231248	-215.9857	-1550.3596	21.37295	-8.8774405	8.8774405	-1.06592	0.77890944	7331.4839	4.3038263	5.3365412	-193.94261	-1519.3624	27.34483	-8.5848799	8.5848799	-1.05796	622.30304	324.33453	297.96848	507.14438	115.15863	789.75458	725.55322	26.366055	64.20134	0.52118427	0.47881573	0.81494766	0.18505235	1.2690836	1.1659163	373.61469	1.1816206	0.15313528	3.5662208	2.2146993	1.3955514	334.96875
0	O=C1CCC2C3C(CCC12C)C1(C)CCC(OC(=O)C)CC1CC13OCCO1	240	12	0.5	1	6	3.2341926	9.3532419	1747	58	0	62	80.534866	1.2989495	34	5	0.075757578	0	66	2	5	0.075757578	64	0	17.49906	15.457819	11.268744	9.43507	1	390.51999	28	0	23	0	0	0	0	5	0	0	32	19.733841	15.612519	13.284095	9.6057911	0	0.40790597	6	168	1.4938891	2.0032442	-2.0032442	0.12943797	0.17273663	159.8465	56.134445	8.458519	1.1085443	0	14.708499	0	52.207878	37.495354	0	0	0	27.133842	7.5112681	0.86463809	0.34104961	0.09502098	0.13536191	0.65895039	0.04034093	315.25125	124.34834	34.645111	49.353611	240.2565	14.708499	1.998	-2.0020001	1.998	-2.0020001	0.12962963	0.17282717	0.86463809	0.34104961	0.09502098	0.13536191	0.65895039	0.04034093	315.25125	124.34834	34.645111	49.353611	240.2565	14.708499	0.12962963	0.17282717	19.933594	6.75	2.8503964	18.649124	6.2988992	2.6550689	4.1953201	67.160965	44.833038	10.462611	4	0	0	0	21	32.141354	0	0	0	277.21149	25.670774	0	3.8829	0	13.433075	87.192749	41.852516	17.643185	0	0	0	150.94725	99.978043	10.2306	80.724098	0	17.643185	6.4686494	0	150.94725	55.285591	99.978043	61.830002	0.72234434	364.60486	540.6286	4.0549998	3.6487458	-217.56073	-1966.4867	-234.61598	-10.04392	10.04392	1.01495	114.43588	32.141094	-3.469779	42.873486	0.02841871	-2.852241	0.53118604	9.982461	0.1380657	28.879238	46.343266	3.5127251	-218.27029	-1927.9928	-175.40776	-10.4069	10.4069	0.74997997	0.71193951	6378.7773	4.0415421	3.3611283	-204.65877	-1938.8396	-228.1644	-10.29805	10.29805	0.89819998	600.07416	471.59192	128.48222	499.48596	100.58818	942.24066	257.22141	343.10971	685.01929	0.78588945	0.21411057	0.83237374	0.16762625	1.5702071	0.42864937	404.30334	1.0194681	0.15687142	3.3963594	1.8376467	1.345196	383.0625
0	S=C1SCC(=O)N1c1ccccc1	240	6	0.5	1	3	2.4645982	7.1089563	233	17	6	20	36.257751	1.8128877	7	1	0.047619049	6	21	2	1	0.047619049	13	0	8.3988094	5.0938582	5.2299519	2.2642369	0	209.293	13	0	9	0	0	0	1	1	0	2	14	9.2591486	5.9746914	6.2876935	3.2247448	0	0.64772749	4.8073549	66	1.9846071	0.92326456	-0.92326456	0.26225653	0.30875158	25.881998	32.004307	31.384512	0	12.949531	0	0	24.509808	36.764713	19.760618	0	0	13.566921	0	0.86527729	0.48064679	0.068929762	0.13472272	0.51935321	0.06579297	170.30595	94.602058	13.566921	26.516451	102.22034	12.949531	0.92400002	-0.92400002	0.92400002	-0.92400002	0.26190478	0.30844155	0.86527729	0.48064679	0.068929762	0.13472272	0.51935321	0.06579297	170.30595	94.602058	13.566921	26.516451	102.22034	12.949531	0.26190478	0.30844155	9.5510206	4.0221605	1.92	8.7376966	3.6503038	1.7307209	2.4534805	28.209551	14.010449	5.7223034	2	0	0	0	7	44.951431	0	0	0	116.58765	30.300756	0	1.5953	3.1243138	5.2587838	23.862217	17.233564	0	0	0	88.215919	0	80.16832	5.8986001	23.862217	0	3.1243138	0	2.7567475	88.215919	22.492348	77.411568	52.400002	0.85677677	196.8224	244.2795	1.671	1.5439255	-93.814133	-488.77356	32.936951	-9.0408602	9.0408602	-1.2072099	42.896233	4.4752669	-1.3723722	22.032347	0.11148836	-1.7027445	0.63550711	2.6060903	0.12652636	13.035534	23.404718	1.4420201	-96.932495	-492.22067	16.997141	-9.3832598	9.3832598	-0.98515999	0.4042367	1458.2891	2.6396384	2.621366	-86.754219	-471.84384	36.694901	-9.2315302	9.2315302	-1.80181	380.38074	224.25645	156.12428	344.39349	35.987221	207.21295	144.25883	68.132172	62.954124	0.58955789	0.41044214	0.90539157	0.094608419	0.54475147	0.37924853	204.32239	1.1783894	0.059535239	2.4986775	1.392736	0.60967344	177.60938
0	Clc1[nH0]c(Cl)[nH0]c(Oc2cc(Oc3[nH0]c(Cl)[nH0]c(Cl)[nH0]3)cc(Oc3[nH0]c(Cl)[nH0]c(Cl)[nH0]3)c2)[nH0]1	240	12	0.41666666	0.71428573	7	3.5637784	9.8298607	3312	48	24	36	73.965065	2.0545852	3	6	0.15384616	24	39	0	6	0.15384616	15	0	19.785078	7.7320509	10.383398	1.7320508	0	569.96698	33	0	15	6	0	0	9	3	0	0	36	23.534805	9.0495234	15.711551	2.4494898	0	0.3512581	6.1699252	174	1.3856475	2.68366	-2.68366	0.10381761	0.10261574	0	38.171715	0	0	81.01062	52.321629	0	214.25639	0	0	51.143185	0	7.5112681	0	0.68308097	0.61409038	0.01690148	0.31691903	0.38590965	0.30001757	303.57129	272.91086	7.5112681	140.84351	171.50397	133.33224	2.6849999	-2.6819999	2.6849999	-2.6819999	0.10391062	0.10253542	0.68308097	0.53136426	0.01690148	0.31691903	0.46863577	0.30001757	303.57129	236.14613	7.5112681	140.84351	208.26868	133.33224	0.10391062	0.10253542	26.074074	11.823145	8	24.313259	10.99983	7.4307051	8.1042948	53.786381	23.427622	11.750067	9	0	0	0	9	51.143185	0	0	0	224.91716	166.21907	0	5.6967001	32.999664	151.06976	0	0	0	0	0	68.787262	0	263.77948	11.8245	0	184.06943	0	28.887604	15.857711	52.929554	0	234.89186	143.7	1.0964462	444.41479	519.83124	3.4059999	0.76352733	-304.45303	-2035.191	139.27188	-10.4188	10.4188	-1.34271	70.463867	10.816047	-22.148991	37.432751	0.14587085	4.0283566	-0.12110654	1.9342934	2.6275241	20.256016	59.581741	0.18721111	-299.88019	-2004.5201	12.51147	-10.41607	10.41607	-1.49876	0.13651122	14722.731	5.082406	0.84868485	-262.83276	-1980.3789	37.713341	-10.20602	10.20602	-1.32121	764.03326	156.55794	582.98071	636.78912	127.24414	420.35806	1563.5543	426.42279	1143.1963	0.20490985	0.76303059	0.83345735	0.16654268	0.55018294	2.046448	441.67133	1.4813957	0.13412543	3.2771568	2.7963421	1.2001977	384.75
0	O=C(Nc1ccc(cc1)C(=Cc1ccccc1NC(=O)C)C(=O)O)C	240	13	0.46153846	0.85714287	7	3.4860885	8.9948759	1600	35	12	43	67.560112	1.5711654	18	10	0.22727273	12	44	4	11	0.25	28	0	13.868111	11.196153	7.562047	5.7260675	0	338.36301	25	0	19	0	0	0	2	4	0	0	26	18.396976	12.982763	11.863081	7.9206867	0	0.41335541	5.7004399	122	1.921255	2.2280407	-2.2280407	0.13097896	0.14697905	76.486771	40.597015	0	17.238026	36.223236	14.708499	0	53.436695	61.274521	0	0	0	40.700764	8.0413227	0.71416157	0.4687413	0.13977955	0.28583843	0.5312587	0.14605889	249.03304	163.45329	48.742085	99.67382	185.25354	50.931732	2.227	-2.2279999	2.227	-2.2279999	0.13111809	0.14676841	0.71416157	0.4687413	0.13977955	0.28583843	0.5312587	0.14605889	249.03304	163.45329	48.742085	99.67382	185.25354	50.931732	0.13111809	0.14676841	21.301775	10.364081	6.9101725	14.924911	7.1444936	4.7056322	4.2652369	50.850273	23.871725	9.4936333	4	0	0	4	14	27.133842	0	0	11.365152	207.71896	54.006664	27.133842	3.2286	0	54.284534	71.586647	25.385227	6.37115	0	0	144.33105	17.643185	72.165527	9.6998196	71.586647	0	25.385227	6.37115	44.72057	141.14548	35.906216	66.652031	95.5	0.74598426	348.70685	453.57928	2.513	6.2937517	-189.72739	-1318.3788	-87.202904	-8.9928503	8.9928503	-0.81996	97.400322	28.324085	-7.8048377	42.023262	0.15431993	-2.3040977	0.6950829	3.8612449	1.9494947	22.342327	49.828102	5.1487384	-190.19864	-1315.2368	-93.796204	-9.6797304	9.6797304	-0.60778999	1.0763214	6073.3779	4.236661	5.9829721	-174.65015	-1294.5999	-107.33433	-8.9442396	8.9442396	-0.88739002	594.84454	351.27377	243.57076	419.35754	175.48698	782.28668	542.67566	107.70302	239.61105	0.5905304	0.4094696	0.70498681	0.29501319	1.3151112	0.91229826	357.45593	1.0553231	0.10508	3.9404242	1.8069675	1.2773297	320.625
0	O=C1Nc2cc(ccc2CC1)CCC(=O)O	240	9	0.44444445	0.80000001	5	3.0016077	7.6703572	466	21	6	29	45.001293	1.5517688	13	4	0.13333334	6	30	2	4	0.13333334	22	0	8.8241882	7.0604777	5.2841024	4.1522474	0	219.23999	16	0	12	0	0	0	1	3	0	0	17	11.543606	7.8364987	7.6478672	5.0993195	0	0.56510133	5.0874629	80	1.7980793	1.4489169	-1.4489169	0.17937601	0.22862588	58.225266	12.796158	0	8.6190128	23.273705	14.708499	0	34.074608	24.509808	0	0	0	27.133842	7.9044313	0.65433329	0.44319412	0.16586532	0.34566671	0.55680585	0.17980139	138.22485	93.622688	35.038273	73.020477	117.62264	37.982204	1.449	-1.449	1.449	-1.449	0.17943409	0.2284334	0.65433329	0.44319412	0.16586532	0.34566671	0.55680585	0.17980139	138.22485	93.622688	35.038273	73.020477	117.62264	37.982204	0.17943409	0.2284334	12.456747	5.5576558	3.495199	9.3843403	4.1005316	2.5386178	2.4050488	33.294308	16.787691	5.9864283	3	0	0	3	9	13.566921	0	0	5.6825762	115.07654	34.357582	27.133842	1.5884399	0	31.014997	47.724434	25.385227	6.37115	37.736813	0	52.929554	37.736813	2.7567475	5.9349499	47.724434	0	25.385227	6.37115	20.767498	128.40317	13.004248	0	66.400002	0.75936234	211.24533	288.71591	0.95499998	4.0259013	-125.09458	-694.03546	-119.05028	-9.0438004	9.0438004	-0.18324	26.350056	3.5820687	-4.7194948	23.054953	0.24216966	-5.5544705	0.10803892	1.954445	0.57126427	-2.59162	27.774448	3.9463615	-125.44889	-689.0495	-115.80944	-9.0513096	9.0513096	-0.42397001	0.71304107	2658.5713	3.4822845	3.848073	-115.63768	-679.33783	-123.9865	-8.9418697	8.9418697	-0.27989	427.36542	274.10675	153.25867	270.88931	156.47612	397.18069	222.07181	120.8481	175.1089	0.64138734	0.35861269	0.63385874	0.36614126	0.92937022	0.51962978	237.39868	1.0498586	0.081871241	3.066148	1.3922033	0.87732154	208.82812
0	O=C1N(C(=O)c2ccccc21)c1[nH0][nH]c2ccccc21	240	9	0.44444445	0.80000001	5	2.920022	8.3711786	729	35	15	29	46.993877	1.6204785	9	1	0.03125	16	32	2	1	0.03125	14	0	10.329726	8.1188021	6.1809826	4.4047008	0	263.25598	20	0	15	0	0	0	3	2	0	0	23	13.68987	9.6983061	9.7708569	6.2996597	0	0.51481563	5.523562	114	1.560933	1.6118507	-1.6118507	0.1660201	0.1705866	2.2085397	45.239719	0	19.809576	0	25.899061	0	49.019615	49.019615	0	9.4210396	0	31.009195	0	0.75431007	0.5978139	0.13387594	0.2456899	0.40218607	0.11181396	174.71811	138.46947	31.009195	56.908257	93.156898	25.899061	1.614	-1.613	1.614	-1.613	0.16604708	0.17048977	0.75431007	0.5978139	0.13387594	0.2456899	0.40218607	0.11181396	174.71811	138.46947	31.009195	56.908257	93.156898	25.899061	0.16604708	0.17048977	13.648394	5.3252597	2.1176472	8.7991657	3.3453271	1.3051612	1.4718044	37.305138	14.394863	7.3282557	3	0	0	1	11	36.554882	0	0	9.4210396	133.09358	43.789177	0	2.3635001	3.1243138	27.180574	16.663008	0	54.095581	0	0	145.86258	0	2.3279202	7.3675699	47.724434	16.663008	19.787321	6.37115	7.0450215	141.14548	10.517568	0	66.059998	0.78695059	231.62636	334.5267	3.158	2.437943	-143.19078	-887.14246	81.090424	-8.5074596	8.5074596	-1.12349	55.364796	20.23028	-2.2761774	31.688114	0.00304932	-3.7895739	0.24675305	3.1671572	0.68661052	0.029443273	33.964291	2.9137776	-143.46382	-885.58209	25.222481	-8.7646799	8.7646799	-1.13439	0.42673019	2922.6416	3.3319514	2.4559457	-129.55186	-864.50269	33.327541	-8.5422897	8.5422897	-1.21251	458.34689	249.77501	208.57188	383.04742	75.299469	403.13687	336.42645	41.203121	66.710411	0.5449475	0.45505247	0.83571512	0.16428488	0.87954533	0.73399961	257.5163	1.0740348	0.0000604	3.5583713	1.6314824	0.027655598	245.10938
0	O=[N+]([O-])c1ccc(cc1)C=Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	240	13	0.46153846	0.85714287	7	3.4997821	8.7252493	1336	34	12	32	57.903042	1.8094701	9	5	0.15151516	12	33	4	6	0.18181819	17	0	11.487283	7.6961522	6.2363501	4.4700847	0	315.241	23	0	14	0	0	0	3	6	0	0	24	16.982763	9.2507124	10.879918	6.4158163	0	0.43892586	5.5849624	114	1.7893591	1.813997	-1.813997	0.15690693	0.14240904	36.764713	64.93602	0	0	0	20.098654	0	51.228157	12.254904	0	0	0	101.79314	0	0.57540172	0.57572365	0.35458654	0.42459828	0.42427635	0.070011713	165.18379	165.2762	101.79314	121.8918	121.79939	20.098654	1.816	-1.813	1.816	-1.813	0.15693833	0.14230557	0.57540172	0.57572365	0.35458654	0.42459828	0.42427635	0.070011713	165.18379	165.2762	101.79314	121.8918	121.79939	20.098654	0.15693833	0.14230557	19.326389	8.909091	5.5	12.848696	5.8022885	3.5262256	3.2413843	38.753136	13.606863	7.6873446	0	0	0	0	14	0	0	0	0	158.77763	121.8918	0	3.5816	0	21.256849	0	152.80502	6.37115	0	0	123.50229	35.286369	8.2702427	8.1775198	21.256849	0	152.80502	6.37115	8.2702427	123.50229	35.286369	0	137.46001	0.87931716	287.07559	358.50659	4.3499999	4.1421862	-192.90547	-1138.2158	82.287857	-10.41988	10.41988	-2.0483699	70.283875	9.5087347	-8.6604977	40.139996	0.049693175	-15.908185	2.0327475	3.9750323	0.46682376	14.577665	48.800495	4.6686411	-193.33652	-1127.8079	112.84183	-10.51903	10.51903	-2.0113201	1.1065675	6439.8828	4.5197835	4.280529	-175.02278	-1109.3484	44.224621	-10.63861	10.63861	-2.1012299	518.78375	233.20151	285.58228	271.68079	247.103	423.49396	517.76068	52.380756	94.266708	0.44951582	0.55048418	0.5236879	0.47631213	0.81632072	0.99802786	300.56958	1.2209769	0.024816478	3.9419274	1.4582855	0.62098157	258.1875
0	O=C1c2ccccc2C(=O)C1=C1Nc2ccccc2C=C1	240.5	10	0.5	1	5	3.0772951	8.4960251	871	37	12	32	44.887604	1.4027376	11	0	0	12	35	4	1	0.028571429	19	0	11.089999	9.7735023	6.7236323	5.8153839	0	273.29099	21	0	18	0	0	0	1	2	0	0	24	14.396976	11.68987	10.25402	8.2828226	0	0.49641782	5.5849624	118	1.4856975	1.3709296	-1.3709296	0.14517698	0.20894572	17.816181	44.8624	8.6190128	16.917038	0	0	0	26.718348	98.03923	0	0	0	27.270733	0	0.88648683	0.63281071	0.11351315	0.11351315	0.36718929	0	212.97221	152.02831	27.270733	27.270733	88.21463	0	1.369	-1.369	1.369	-1.369	0.14536157	0.20891161	0.88648683	0.63281071	0.11351315	0.11351315	0.36718929	0	212.97221	152.02831	27.270733	27.270733	88.21463	0	0.14536157	0.20891161	14.583333	5.8938775	2.4913495	9.5411072	3.7657554	1.562878	1.7109274	41.718723	14.601277	7.9991879	2	0	0	1	14	27.133842	0	0	5.6825762	166.9191	30.316141	0	3.4586	0	29.385973	0	0	57.281158	5.9423227	0	158.78867	17.643185	2.7567475	8.1227703	47.724434	0	0	15.499047	20.767498	158.78867	29.018406	0	46.169998	0.73968768	240.24295	369.46808	3.4749999	2.7906239	-143.18442	-917.5495	23.92322	-8.4739799	8.4739799	-1.0351599	73.985992	23.611519	-0.85609049	43.563015	0.000269808	-3.5776904	-0.27006102	3.5890994	0.55989593	3.4921513	44.419106	2.5161355	-143.35567	-910.59381	16.590349	-8.4384203	8.4384203	-1.00708	0.27406159	3655.0322	3.6570673	2.6022449	-132.26624	-900.07227	9.4203396	-8.3779001	8.3779001	-1.1242599	483.4165	253.21515	230.20134	434.98022	48.436283	346.65155	315.14563	23.013817	31.505915	0.52380329	0.47619671	0.89980423	0.10019576	0.71708673	0.65191329	274.56638	1.0233821	0.00000491	3.8586557	1.6327432	0.008548921	267.04688
0	O=C1N(N=C(C)C1C(c1ccc(O)cc1)C1C(=O)N(N=C1C)c1ccccc1)c1ccccc1	240.5	14	0.5	1	7	3.4903028	9.9293423	3160	59	18	58	88.586945	1.5273612	24	8	0.12903225	18	62	4	8	0.12903225	40	0	18.867519	15.814955	11.126272	8.7527771	1	452.51398	34	0	27	0	0	0	4	3	0	0	38	23.819262	18.250347	16.452398	11.75402	0	0.34983629	6.2479277	186	1.4023886	2.4158244	-2.4158244	0.10644542	0.14894806	51.787575	81.573029	0	0	10.324173	25.899061	0	113.23331	98.03923	0	18.842079	0	27.133842	7.7675405	0.8363446	0.60979313	0.080306932	0.16365542	0.39020684	0.083348475	363.47522	265.01602	34.901382	71.124619	169.58383	36.223236	2.414	-2.418	2.414	-2.418	0.1064623	0.14888337	0.8363446	0.60979313	0.080306932	0.16365542	0.39020684	0.083348475	363.47522	265.01602	34.901382	71.124619	169.58383	36.223236	0.1064623	0.14888337	25.641273	11.170909	5.2176199	18.307465	7.8881865	3.6557889	4.2474318	70.329033	32.112968	12.948668	5	0	0	1	20	45.975922	0	0	0	288.96997	61.155785	13.566921	4.5535998	31.388809	16.031063	47.724434	0	12.007167	33.326015	4.4107962	247.00458	0	77.408951	13.19018	47.724434	58.711243	14.825175	12.839799	5.513495	247.00458	16.031063	66.652031	85.57	0.73597044	434.59985	614.85352	4.1090002	3.5454063	-241.58995	-2167.1218	90.213402	-8.5885601	8.5885601	0.0102	108.99105	28.993418	-3.3343284	58.517014	0.073211677	-2.334341	0.19839291	8.314105	0.45919791	12.894912	61.851341	2.6723521	-242.1075	-2142.1785	37.9165	-8.6400299	8.6400299	-0.21447	0.69731408	7968.8345	4.1964436	3.270613	-220.9493	-2127.1936	43.287331	-8.6378098	8.6378098	-0.21731	712.61322	411.73898	300.87427	630.28583	82.327385	993.93787	727.51392	110.86472	266.42395	0.57778746	0.42221254	0.88447118	0.11552885	1.3947788	1.0209099	469.41315	1.0343547	0.23969886	3.5944889	2.285702	1.7598275	437.48438
0	O=C(NCCC=1N=CNC=1)C=CC1=NC=NC1	240.5	11	0.45454547	0.83333331	6	3.3394322	7.8128328	654	15	0	29	48.198509	1.6620176	12	6	0.2	0	30	6	7	0.23333333	24	0	9.2051744	6.5080719	5.268579	2.4064655	1	230.25099	17	0	11	0	0	0	5	1	0	0	18	11.924439	7.388905	8.3433371	3.0412414	0	0.54234898	5.1699252	80	1.4701126	1.7689257	-1.7689257	0.13846365	0.20657447	57.909637	79.201645	29.767698	17.238026	12.949531	0	0	12.254904	0	0	0	11.365152	19.249496	0.27378201	0.81750143	0.17960683	0.12858935	0.18249859	0.82039315	0.053909235	196.37192	43.143333	30.888432	43.837963	197.06654	12.949531	1.75	-1.75	1.75	-1.75	0.14	0.20114286	0.81750143	0.17960683	0.12858935	0.18249859	0.82039315	0.053909235	196.37192	43.143333	30.888432	43.837963	197.06654	12.949531	0.14	0.20114286	13.432098	7.4380164	5.0176001	9.2848196	5.0105691	3.3108177	2.7366018	33.663517	20.016483	6.2758555	5	0	0	1	8	36.297226	0	0	5.6825762	157.90504	26.348633	0	0.17648999	18.01075	10.772279	57.433277	36.879158	0	67.14212	18.439579	35.286369	18.868406	0	6.77877	23.862217	67.14212	18.01075	0	18.439579	54.154774	47.651436	33.57106	66.18	0.75790256	240.20987	305.13025	-1.1339999	4.3579898	-126.78727	-711.367	133.76476	-10.29914	9.6280499	-5.9152098	48.05843	42.954788	-2.2809849	8.3176956	0.029835239	-1.5791523	-2.0907743	2.1671159	1.5156167	-3.3202293	10.59868	4.1000414	-127.10381	-706.49506	85.775597	-10.43234	9.6890001	-5.9242501	0.58443016	3580.7539	3.943542	3.9031763	-112.29549	-688.49176	92.593231	-10.29156	9.7837095	-6.1490102	458.53995	345.38684	113.15308	357.20483	101.33511	572.99677	188.06042	232.23376	384.93634	0.75323176	0.24676822	0.77900481	0.22099517	1.2496115	0.4101288	256.25961	1.0455558	0.043709829	3.6656415	1.2919799	0.76637185	220.21875
0	S1C2=NC(=O)c3ccccc3N2N=C1C(=O)c1cccc2ccccc21	241	12	0.5	1	6	3.3427129	9.1119337	1600	47	16	37	61.502579	1.6622318	11	2	0.048780486	17	41	4	2	0.048780486	20	0	14.233735	10.850853	8.8497448	5.8987174	0	357.39301	26	0	20	0	0	0	3	2	0	1	30	17.672998	12.974327	12.720346	8.4494896	0	0.43230852	5.9068904	148	1.2936628	1.7383332	-1.7383332	0.16207772	0.16358334	2.2085397	55.827335	0	21.842237	8.458519	12.949531	0	48.687504	110.29414	0	15.103616	0	27.133842	0	0.83953375	0.66517556	0.089697093	0.16046627	0.33482447	0.070769183	253.96336	201.2191	27.133842	48.541893	101.28616	21.408051	1.739	-1.7359999	1.739	-1.7359999	0.16216215	0.16359447	0.83953375	0.66517556	0.089697093	0.16046627	0.33482447	0.070769183	253.96336	201.2191	27.133842	48.541893	101.28616	21.408051	0.16216215	0.16359447	18.055555	7.4380164	3.234375	12.20341	4.9411874	2.1221969	2.3192053	50.338722	19.521276	10.024109	4	0	0	0	16	42.237457	0	0	0	202.48822	49.949841	0	3.8712001	3.0017917	12.76138	0	0	54.095581	33.448536	0	199.22096	0	34.976288	10.3992	47.724434	33.448536	3.0017917	6.37115	7.9026761	194.07503	12.76138	32.21954	62.099998	0.80039495	302.50525	446.52078	5.8470001	5.9245524	-180.56195	-1262.6346	109.95949	-9.1274796	9.1274796	-1.33578	90.516434	23.285789	-0.024959654	57.537193	0.046716843	-2.5348101	0.45628881	6.6414652	1.5421691	2.5489795	57.562153	5.431963	-182.27507	-1259.6689	67.718338	-9.0580902	9.0580902	-1.1627001	0.61524379	6237.1099	4.1775212	5.1004958	-164.58214	-1230.0381	88.226143	-9.1964598	9.1964598	-1.3557301	567.00067	252.34009	314.66058	477.55334	89.447311	438.8194	546.25073	62.320492	107.43135	0.44504371	0.55495626	0.8422448	0.15775521	0.77393103	0.96340412	335.87241	1.1235461	0.072404325	4.359499	1.4062718	1.1730562	318.09375
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(Nc1cc(N=Cc2ccccc2)c(cc1C=Cc1ccccc1)C=Cc1ccccc1)C	241	15	0.73333335	2.75	4	3.6466231	10.172408	4074	72	30	79	128.75781	1.6298457	29	13	0.15853658	30	82	7	16	0.19512194	45	0	26.450212	20.856407	14.827296	11.651494	0	671.66595	50	0	37	0	0	0	5	8	0	0	53	36.045029	24.898766	24.010948	16.6674	0	0.25318992	6.7279205	248	0.0000000137	3.954396	-3.954396	0.079326756	0.088356614	50.498291	152.36227	0	8.6190128	31.732224	6.6995511	13.399102	33.343967	232.84317	0	0	0	121.04264	7.9044313	0.725447	0.60010237	0.19583586	0.27455297	0.39989763	0.078717135	477.66672	395.13422	128.94707	180.77795	263.31046	51.830875	3.9519999	-3.9530001	3.9519999	-3.9530001	0.079453439	0.088287376	0.725447	0.60010237	0.19583586	0.27455297	0.39989763	0.078717135	477.66672	395.13422	128.94707	180.77795	263.31046	51.830875	0.079453439	0.088287376	42.737629	22.395555	14.306778	28.882481	15.004396	9.5277948	8.667284	96.372993	38.409004	18.539774	3	0	0	2	33	19.249496	0	0	5.6825762	436.43015	156.69894	13.566921	8.8532	25.385227	44.526382	41.076572	152.80502	15.927875	16.78553	0	335.22049	70.572739	52.35318	19.325171	45.119064	42.170757	152.80502	21.171303	31.794489	335.22049	75.83152	50.540371	199.14999	0.77291071	658.44464	869.00854	9.6420002	3.7575748	-378.17749	-3528.2073	124.07277	-8.4346304	8.4346304	-2.58391	154.06831	26.0467	-20.916241	89.393623	0.14165887	-6.676558	3.1748345	9.4076624	8.7792387	25.903835	110.30986	4.08641	-378.90948	-3493.1328	151.57167	-8.7030802	8.7030802	-2.6463201	0.31668562	29322.055	6.6072469	3.1752899	-346.01581	-3472.5977	68.55529	-8.5211096	8.5211096	-2.55652	1013.7451	515.35663	498.3884	729.85229	283.89276	2036.6895	1970.1294	16.968248	66.560127	0.50836909	0.49163091	0.71995646	0.28004354	2.0090747	1.943417	693.81177	1.0837966	0.044260986	5.7791061	2.9559815	1.2158254	619.73438
0	[S+2]([O-])([O-])(c1ccccc1)c1c([nH0]([nH0]c1C(=O)Nc1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1	241	14	0.5	1	7	3.5126562	10.270142	4194	65	29	58	99.108757	1.7087717	20	8	0.12903225	29	62	2	8	0.12903225	31	0	20.577282	15.469655	12.941863	8.5534182	0	524.55701	38	0	28	0	0	0	4	5	0	1	42	26.700096	18.631182	18.35821	12.415816	0	0.32014427	6.3923173	204	1.4524654	3.2485831	-3.2485831	0.097887695	0.14352533	57.927708	91.76992	0	15.318564	0	30.533236	4.1846013	73.529427	116.80694	0	9.4210396	0	47.497971	32.153416	0.7613045	0.583143	0.16623725	0.23869547	0.41685697	0.072458223	364.77359	279.40878	79.651382	114.36922	199.73402	34.717834	3.2520001	-3.247	3.2520001	-3.247	0.09778598	0.14351709	0.7613045	0.583143	0.16623725	0.23869547	0.41685697	0.072458223	364.77359	279.40878	79.651382	114.36922	199.73402	34.717834	0.09778598	0.14351709	29.490931	13.32	6.7459846	21.008696	9.39538	4.7254744	5.194334	73.925858	33.194141	14.388886	4	0	0	1	23	55.004482	0	0	5.6825762	314.96716	86.891136	0	5.5325999	0	96.966415	6.8792672	50.935009	26.618963	3.1014678	0	343.91959	0	5.513495	14.19434	79.119522	18.439579	54.036476	2.7567475	32.223316	335.22049	5.2587838	6.8792672	126.88	0.79633796	479.14279	658.71155	5.1550002	9.4546947	-280.81381	-2476.3845	114.52985	-8.9618502	8.9618502	-1.39589	106.84063	18.930223	-5.5088925	75.154793	0.036675137	-23.329824	1.2062556	8.798027	1.7268287	2.714653	80.663689	11.26872	-282.58902	-2456.8184	211.99667	-9.5457497	9.5457497	-1.52634	2.7800443	11380.075	4.6577506	9.4048891	-256.78488	-2417.3025	68.727097	-8.81005	8.81005	-1.37409	771.2583	413.14987	358.10846	623.31488	147.94341	1343.5634	1162.7781	55.041409	180.7852	0.53568286	0.46431714	0.80817914	0.19182083	1.7420406	1.5076377	500.63434	1.122197	0.093035869	3.9760988	2.8420186	1.212781	467.4375
0	Oc1cccc(c1)C=C(C#N)c1[nH0]c2ccccc2[nH0]1C	241	10	0.5	1	5	3.1593649	8.495079	928	32	15	34	50.626263	1.4890078	13	5	0.1388889	16	36	1	6	0.16666667	18	1	11.485006	9.6961527	6.5149221	4.7260675	0	275.311	21	0	17	0	0	0	3	1	0	0	23	14.819627	11.53517	10.185872	6.8409014	0	0.48250595	5.523562	110	1.6087384	1.5177646	-1.5177646	0.14318003	0.23706838	36.034847	62.454636	20.299505	11.190562	10.324173	0	0	63.483059	49.019615	0	17.742489	5.6825762	0	7.7675405	0.91628742	0.50597107	0.047359731	0.083712578	0.49402893	0.036352847	260.2247	143.69528	13.450116	23.774288	140.30373	10.324173	1.52	-1.5190001	1.52	-1.5190001	0.14276315	0.23699802	0.91628742	0.50597107	0.047359731	0.083712578	0.49402893	0.036352847	260.2247	143.69528	13.450116	23.774288	140.30373	10.324173	0.14276315	0.23699802	15.879017	7.0507812	3.5045972	10.230611	4.4322309	2.1614649	2.1592584	42.690308	18.171692	8.2180548	3	0	0	1	13	23.425066	0	0	0	200.8925	33.048183	13.566921	3.7022841	25.385227	18.684622	0	47.661102	5.513495	0	0	148.61932	17.643185	38.140617	8.2585802	0	75.129204	0	27.358669	7.4738488	141.14548	17.643185	32.897186	61.84	0.71869659	283.99899	383.06985	3.451	3.55653	-142.81676	-919.59479	104.56511	-8.94275	8.94275	-0.75348002	55.046917	5.0156622	0.55279475	38.103275	0.038246363	-3.8081019	0.012747574	3.4328763	0.16809113	8.4441109	37.55048	3.6184433	-143.03593	-914.87195	69.04747	-8.8849802	8.8849802	-0.62479001	0.55523616	4186.5195	3.8995526	3.4325161	-129.75504	-897.32324	79.472816	-8.9261999	8.9261999	-0.84301001	518.44775	298.92987	219.51791	457.09024	61.357525	454.37338	333.44769	79.411949	120.92568	0.57658625	0.42341375	0.88165146	0.11834852	0.87641114	0.64316547	301.79498	0.98877126	0.024558252	3.928179	1.6424984	0.61558777	278.4375
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1O)c1ccc(O)cc1	241	12	0.5	1	6	3.291091	8.6088161	1066	34	17	34	61.350826	1.8044361	12	4	0.10810811	17	37	0	4	0.10810811	20	0	12.156965	8.1961527	7.5607944	4.1873927	0	312.353	22	0	15	0	0	0	4	2	0	1	25	15.104083	9.6983061	10.720346	5.9494896	0	0.47938794	5.643856	122	1.3889037	1.8301313	-1.8301313	0.11874884	0.19661546	4.4170794	55.305511	13.741035	11.190562	33.814968	0	0	61.274521	56.52533	18.842079	0	3.8753545	0	15.535081	0.80611575	0.56845218	0.07070642	0.19388427	0.43154779	0.12317784	221.29611	156.05237	19.410435	53.225403	118.46916	33.814968	1.83	-1.83	1.83	-1.83	0.11857924	0.19672132	0.80611575	0.56845218	0.07070642	0.19388427	0.43154779	0.12317784	221.29611	156.05237	19.410435	53.225403	118.46916	33.814968	0.11857924	0.19672132	15.5232	6.4814816	3.04	11.859602	4.8834524	2.2674627	2.6325364	43.305515	18.038485	8.4109402	4	0	0	3	12	18.842079	0	0	9.4210396	159.32127	41.274227	27.133842	2.5718	50.770454	52.990814	0	0	3.185575	0.69307917	0	146.65897	2.3471277	42.706398	8.3300304	0	85.873039	0.69307917	16.019558	23.401724	141.14548	0	32.21954	83.199997	0.82147086	274.52151	380.23624	2.9920001	6.9576645	-162.37483	-1066.9332	92.409286	-8.2532196	8.2532196	-0.75695002	58.442394	12.136688	0.15783861	37.571896	0.054390032	-3.1347957	-1.1850804	5.9180737	1.5299766	3.946429	37.414055	6.6278057	-164.21817	-1065.6683	30.92149	-8.6476898	8.6476898	-0.58623999	0.62635273	4481.9312	3.787998	7.1402674	-146.61147	-1038.5656	66.540703	-8.6533298	8.6533298	-0.94555998	520.00012	263.08264	256.91751	424.35294	95.647224	481.44122	470.15906	6.1651235	11.282176	0.50592798	0.49407199	0.81606311	0.18393691	0.92584825	0.90415174	299.65479	1.146118	0.080756493	3.7619843	1.5161818	1.0690689	272.53125
0	Clc1ccc(Cl)c(N2C(=O)C3N(N=C(C(=O)c4ccc(OC)cc4)C3C2=O)c2ccccc2)c1	241	14	0.5	1	7	3.5287974	9.9215546	3197	62	18	51	88.955528	1.7442261	17	6	0.10909091	18	55	4	6	0.10909091	33	0	19.325325	14.082904	11.104315	7.1694436	0	494.33398	34	0	25	2	0	0	3	4	0	0	38	23.982399	16.413485	16.401087	9.9158163	0	0.34983629	6.2479277	188	1.3983041	2.459455	-2.459455	0.10368008	0.14145894	42.69088	87.923996	9.8455114	0	21.408051	12.949531	0	110.29414	95.928604	0	9.4210396	0	40.700764	2.503756	0.82114798	0.59688365	0.099626191	0.17885205	0.40311638	0.079225853	356.10416	258.8483	43.204517	77.562103	174.81796	34.357582	2.46	-2.457	2.46	-2.457	0.10365853	0.14163615	0.82114798	0.59688365	0.099626191	0.17885205	0.40311638	0.079225853	356.10416	258.8483	43.204517	77.562103	174.81796	34.357582	0.10365853	0.14163615	25.641273	10.77551	4.8382869	20.040649	8.3551464	3.7305803	4.9247813	66.203484	28.174519	12.889198	4	0	0	0	20	50.121803	0	0	0	304.68039	65.41851	0	4.6717	17.125994	18.961926	51.706402	0	31.458588	52.046875	0	218.71942	0	89.054214	13.05935	71.586647	27.662895	10.536901	12.410972	12.514709	211.71822	18.961926	113.68115	79.279999	0.83419907	433.66626	592.58514	4.303	4.687551	-263.59155	-2089.1653	64.229271	-8.8933201	8.8933201	-0.64172	154.00929	63.199131	-4.4618754	58.754295	1.8118814	-6.0457535	-0.94895202	6.8438735	0.43184614	24.349056	63.216171	0							0.72148246	10830.04	4.680635	4.3916397	-239.12042	-2047.5756	12.59111	-8.9176998	8.9176998	-0.65065998	736.67053	350.84827	385.82227	651.45258	85.217957	863.08673	947.96533	34.974022	84.878632	0.47626209	0.52373791	0.88432014	0.11567988	1.1716048	1.286824	459.63577	1.1578603	0.14319706	3.7640641	2.9414976	1.4243741	426.9375
0	Clc1ccc(NN=C(C#N)c2scc([nH0]2)c2ccc(Cl)cc2)cc1	241	15	0.46666667	0.875	8	3.6035104	8.842783	1535	33	17	34	60.267586	1.7725761	10	5	0.1388889	17	36	1	6	0.16666667	17	1	14.530325	9.1961527	8.5028162	4.6814094	0	373.267	24	0	17	2	0	0	4	0	0	1	26	16.940947	11.112519	11.652199	6.7491498	0	0.43739632	5.7004399	122	1.4150343	1.4164251	-1.4164251	0.12795103	0.18126817	15.739044	53.763638	20.299505	35.079182	0	0	0	75.737961	97.904671	0	31.038883	0	5.6825762	0	0.98304951	0.62749273	0.016950494	0.016950494	0.37250727	0	329.5629	210.36409	5.6825762	5.6825762	124.88137	0	1.414	-1.418	1.414	-1.418	0.12800565	0.18124118	0.98304951	0.62090492	0.016950494	0.016950494	0.37909511	0	329.5629	208.15555	5.6825762	5.6825762	127.08991	0	0.12800565	0.18124118	18.781065	9.087347	5.25	15.095017	7.2298927	4.1463923	4.5473065	48.247929	16.69207	9.9781895	3	0	0	1	16	32.846104	0	0	9.4210396	254.72456	28.774267	0	5.509284	0	37.430504	0	47.661102	0.92957383	16.663008	0	169.90501	0	112.33173	10.04647	0	64.507896	0	17.531321	33.588512	156.96149	2.7567475	109.57497	61.07	0.85637921	335.24545	435.86649	4.9710002	3.628758	-176.93553	-1085.9507	159.49174	-8.6525602	8.6525602	-1.19959	63.46067	12.771966	0.79142034	43.011421	0.000101374	-2.8924859	0.56005341	3.343632	0.52101612	3.7734945	42.220001	2.6667116	-176.82632	-1082.6877	136.68472	-9.0622396	9.0622396	-1.42862	0.59327167	10859.908	5.3939052	2.7511704	-157.5249	-1053.2004	158.76549	-8.8549004	8.8549004	-1.55986	614.83447	256.26297	353.51425	610.3974	4.4370804	362.35583	501.2832	97.251282	138.92737	0.4167999	0.57497466	0.99278331	0.007216707	0.58935505	0.81531405	354.85663	1.1213955	0.0000113	4.9062209	1.5879586	0.016475145	332.85938
0	O=C(Nc1ccc(cc1)C=Cc1ccccc1NC(=O)C)C	241	13	0.46153846	0.85714287	7	3.5298951	8.5869541	1237	28	12	40	58.759823	1.4689956	18	8	0.19512194	12	41	3	9	0.21951219	26	0	12.589999	10.773502	6.9676495	5.559401	0	294.354	22	0	18	0	0	0	2	2	0	0	23	15.949383	12.53517	10.541714	7.7540202	0	0.4530769	5.523562	106	1.6912892	1.7231677	-1.7231677	0.12891874	0.18939827	76.486771	42.653858	0	17.238026	25.899061	0	0	41.181789	85.784325	0	0	0	27.133842	0.27378201	0.83165503	0.48751944	0.08655455	0.16834499	0.51248056	0.08179044	263.34479	154.37375	27.407623	53.306686	162.27773	25.899061	1.721	-1.725	1.721	-1.725	0.12899478	0.18898551	0.83165503	0.48751944	0.08655455	0.16834499	0.51248056	0.08179044	263.34479	154.37375	27.407623	53.306686	162.27773	25.899061	0.12899478	0.18898551	18.340265	9.333333	6.5743942	12.777575	6.3802977	4.4326601	3.7056696	47.486275	22.913727	8.7959185	2	0	0	2	14	27.133842	0	0	11.365152	221.31892	39.298164	0	3.7737999	0	46.53907	47.724434	0	6.37115	0	0	141.14548	35.286369	72.165527	9.0419397	47.724434	0	0	6.37115	41.534996	141.14548	45.803936	66.652031	58.200001	0.70176339	316.65146	419.44907	3.0899999	4.4178195	-156.38148	-1021.1807	-9.0845299	-8.6346102	8.6346102	-0.46114001	80.450691	24.198586	-6.9502645	38.546268	0.098256141	-3.7787673	0.66561341	3.8143203	0.66783106	13.127645	45.496532	4.0308547	-156.68881	-1014.9861	-2.8069899	-8.7183304	8.7183304	-0.3436	0.83881772	6019.9829	4.5223341	4.3934979	-144.03133	-1002.0178	-24.34095	-8.6567602	8.6567602	-0.56761003	572.39233	354.80539	217.58694	465.23062	107.16171	610.62012	375.33746	137.21846	235.28262	0.61986399	0.38013601	0.81278276	0.18721724	1.0667859	0.6557346	335.62958	0.97448045	0.012020827	4.2771931	1.9834644	0.46894947	302.0625
0	O=C1c2ccccc2C(=O)C1=C1Nc2ccc(cc2C=C1)c1ccc(C)cc1	241.5	15	0.46666667	0.875	8	3.6334627	9.2878675	2138	50	18	45	59.550117	1.3233359	17	2	0.040816326	18	49	4	3	0.06122449	27	0	15.32205	14.005553	9.2056837	8.2974348	0	363.41599	28	0	25	0	0	0	1	2	0	0	32	19.250347	16.543242	13.614194	11.642997	0	0.40790597	6	158	1.1937201	1.6424909	-1.6424909	0.12117415	0.17439969	30.612339	57.658558	8.6190128	16.917038	0	0	0	62.138008	124.75758	0	0	0	27.270733	0	0.91685075	0.65299934	0.083149254	0.083149254	0.34700069	0	300.70255	214.16632	27.270733	27.270733	113.80695	0	1.64	-1.64	1.64	-1.64	0.12134147	0.17439024	0.91685075	0.65299934	0.083149254	0.083149254	0.34700069	0	300.70255	214.16632	27.270733	27.270733	113.80695	0	0.12134147	0.17439024	19.933594	8.2625618	3.7647583	13.279677	5.4140038	2.4378328	2.5677223	58.039482	21.160519	10.927554	2	0	0	1	21	27.133842	0	0	5.6825762	250.37866	30.316141	0	5.43402	0	29.385973	0	0	60.466732	5.9423227	0	218.08936	17.643185	36.082764	11.14007	47.724434	0	0	18.684622	27.138649	211.71822	29.018406	33.326015	46.169998	0.71416116	327.97327	508.87112	5.77	3.3553171	-185.62598	-1360.9685	42.125259	-8.3927002	8.3927002	-1.03362	99.831131	24.222857	-1.3805451	61.565693	0.003030106	-3.3665144	-0.66201067	6.1810951	0.64254111	8.520463	62.946239	2.6630459	-185.83597	-1348.5757	33.86153	-8.4206495	8.4206495	-1.01539	0.24812408	9492.8691	5.1108923	3.1108727	-172.23981	-1337.566	24.709351	-8.3109903	8.3109903	-1.12433	628.28906	339.10889	289.18018	578.92706	49.361996	556.13855	474.25549	49.928703	81.883072	0.53973389	0.46026614	0.92143428	0.078565747	0.88516355	0.75483644	376.71991	0.9890132	0.011552036	5.4654841	1.4721066	0.58743244	367.45312
0	S=C1N=NC(C(=N1)Nc1ccccc1OC)=C1=CC=CC=C1	241.5	10	0.5	1	5	3.1267531	8.6500568	1038	33	6	35	59.419189	1.6976911	13	4	0.10810811	6	37	7	5	0.13513513	24	0	12.670786	9.1961527	7.0572062	4.2380338	0	309.37299	22	0	16	0	0	0	4	1	0	1	24	15.363597	10.828063	10.775188	6.1329932	0	0.46637034	5.5849624	112	1.6438215	1.7062272	-1.7062272	0.098170936	0.20270891	24.997658	66.342705	44.551136	26.509127	0	0	0	49.019615	61.274521	21.050619	0	5.6825762	0	2.6406472	0.97244591	0.46237171	0.027554084	0.027554084	0.53762829	0	293.74539	139.66798	8.3232231	8.3232231	162.40062	0	1.707	-1.707	1.707	-1.707	0.09841828	0.20269479	0.97244591	0.46237171	0.027554084	0.027554084	0.53762829	0	293.74539	139.66798	8.3232231	8.3232231	162.40062	0	0.09841828	0.20269479	16.84375	8.203125	4.3083901	12.321858	5.9040861	3.0644443	3.306787	44.930309	20.567692	8.821908	4	0	0	1	11	55.909168	0	0	5.6825762	180.14342	48.718567	0	3.6865001	10.999887	20.623192	0	0	0	90.212517	0	158.78867	0	53.192204	9.1382704	0	61.111431	0	9.9605293	20.767498	158.78867	2.6124415	80.575897	90.43	0.77408862	302.0686	399.66095	3.8180001	8.2052441	-154.60475	-1051.4115	147.34291	-8.5532103	8.9800301	-6.16153	117.82557	42.898869	2.0825658	58.06414	0.089616604	-4.6854334	-3.2215357	9.9191685	0.7080636	10.075309	55.981575	6.02843	-156.32678	-1048.3236	114.06942	-8.6799202	9.6273899	-6.1279502	0.62295526	4061.8867	3.6234536	7.6988039	-139.62914	-1025.3292	137.21584	-8.8527803	9.8718204	-6.6535301	534.95947	347.74368	187.21579	530.38202	4.5774512	593.59845	319.57736	160.52788	274.02109	0.65003741	0.34996259	0.9914434	0.008556631	1.1096139	0.59738612	316.51102	1.0752618	0.029208761	3.182574	2.2428279	0.5439201	287.71875
0	Brc1ccc(N=Nc2sc([nH0]c2C)C(=NNc2ccccc2Cl)C#N)cc1	241.5	16	0.5	1	8	3.7393661	9.1891117	2150	38	17	39	72.542709	1.8600695	12	7	0.17073171	17	41	2	9	0.21951219	21	1	17.177469	10.118802	9.6876373	4.8987174	0	459.759	27	1	18	1	0	0	6	0	0	1	29	19.225405	11.982763	13.062881	6.9350882	0	0.40063059	5.8579812	136	1.413064	1.6360391	-1.6360391	0.12596634	0.15875985	15.048366	76.092712	20.299505	15.318564	19.760618	0	0	92.2771	97.716606	0	49.880962	0	5.6825762	0	0.93510664	0.62629849	0.01449352	0.064893357	0.37370151	0.05039984	366.63382	245.55725	5.6825762	25.443193	146.51978	19.760618	1.6339999	-1.637	1.6339999	-1.637	0.12607099	0.15882713	0.93510664	0.62629849	0.01449352	0.064893357	0.37370151	0.05039984	366.63382	245.55725	5.6825762	25.443193	146.51978	19.760618	0.12607099	0.15882713	21.702734	10.683761	6.237401	17.862053	8.7233744	5.0628495	5.7710142	54.411514	21.068483	11.253807	5	0	0	1	15	51.688183	0	0	9.4210396	275.91528	44.149429	0	6.7222042	0	37.430504	0	47.661102	3.6863215	49.989021	0	147.70119	0	156.14951	11.34577	0	97.833908	0	20.288067	30.887009	141.14548	2.7567475	149.70644	85.790001	0.9244718	392.07703	497.32074	5.73	4.6293368	-200.68762	-1326.1141	215.61601	-8.6855602	8.6855602	-1.70848	69.4842	12.971923	1.0359287	44.285347	0.012441047	-1.9034984	0.16674677	4.135169	0.82000202	7.9125729	43.249416	5.2482586	-201.23296	-1324.7272	178.40607	-9.1147299	9.1147299	-1.85934	0.63870871	15615.57	5.8279228	5.8740625	-179.60625	-1296.9178	213.44865	-8.5687304	8.5687304	-1.8433501	681.8493	305.8493	376	640.6106	41.238693	499.75775	615.51196	70.150696	115.75423	0.44855851	0.55144149	0.93951935	0.060480662	0.73294461	0.90270972	407.54419	1.2328044	0.01092789	5.0112286	1.7840499	0.52385658	372.9375
0	Clc1ccccc1COc1ccccc1C(NC(=O)c1ccccc1)NC(=O)c1ccccc1	242	14	0.5	1	7	3.6208611	9.9251413	3522	51	24	57	87.071983	1.5275786	23	10	0.16666667	24	60	2	10	0.16666667	34	0	19.0354	15.676762	11.163641	8.6182966	0	470.95599	34	0	28	1	0	0	2	3	0	0	37	23.752502	18.631182	16.614193	12.340901	0	0.34317648	6.2094536	172	1.4137212	2.6064742	-2.6064742	0.09736672	0.13031459	11.145366	112.98292	7.636972	17.238026	0	25.899061	0	75.737961	176.64079	0	0	0	27.133842	2.7775381	0.8779279	0.61744267	0.06542404	0.12207209	0.38255736	0.05664805	401.38205	282.29013	29.911381	55.81044	174.90234	25.899061	2.6110001	-2.6040001	2.6110001	-2.6040001	0.097280733	0.13056836	0.8779279	0.61744267	0.06542404	0.12207209	0.38255736	0.05664805	401.38205	282.29013	29.911381	55.81044	174.90234	25.899061	0.097280733	0.13056836	27.046019	14.074136	7.9979844	19.851984	10.226752	5.7704539	5.9712152	71.402237	30.715761	13.627071	2	0	0	2	26	27.133842	0	0	11.365152	360.73779	36.861336	0	6.1658001	47.021389	10.517568	0	0	60.466732	0	0	321.07791	3.5531414	65.318329	13.34394	47.724434	10.999887	36.0215	21.53887	3.5006065	338.50357	10.517568	39.148643	67.43	0.74393874	457.19247	633.0575	6.4380002	5.9643002	-244.91623	-2090.6919	14.37613	-9.1057997	9.1057997	-0.23152	107.07439	13.163639	-1.0764303	72.924049	0.18210149	-5.8493071	1.7931778	6.6919713	2.9903767	12.319454	74.000481	4.8131375	-244.47162	-2060.0676	7.3155098	-8.9719105	8.9719105	-0.3998	0.90715754	9159.3496	4.4100361	5.3752246	-225.12863	-2056.0518	5.96984	-9.25912	9.25912	-0.26756001	762.94757	402.23505	360.71249	725.52258	37.424976	1050.2357	939.29535	41.522549	110.94036	0.5272119	0.47278807	0.95094687	0.049053147	1.3765503	1.2311401	493.95432	1.0472233	0.38591835	3.2975936	2.9607148	2.0485418	449.71875
0	O=C1Nc2cc3NC(=O)C(Cc3cc2CC1C(=O)OCC)C(=O)OCC	242	14	0.5	1	7	3.478267	9.1009607	1697	45	6	46	75.076866	1.6321057	20	8	0.16666667	6	48	4	8	0.16666667	38	0	14.587318	11.137828	8.5493135	5.7472181	1	360.366	26	0	18	0	0	0	2	6	0	0	28	18.84457	12.016144	12.439091	6.6802001	0	0.41210872	5.8073549	136	1.6426982	2.5553403	-2.5553403	0.10750213	0.1272539	56.052963	64.025673	0	17.238026	25.899061	29.416998	0	71.569962	12.254904	0	0	0	54.267685	5.2812943	0.65814644	0.42669952	0.17722563	0.34185356	0.57330048	0.16462791	221.14153	143.37384	59.548977	114.86504	192.63272	55.316059	2.5539999	-2.553	2.5539999	-2.553	0.10767423	0.12730122	0.65814644	0.42669952	0.17722563	0.34185356	0.57330048	0.16462791	221.14153	143.37384	59.548977	114.86504	192.63272	55.316059	0.10767423	0.12730122	20.727041	9	4.54321	16.235571	6.9762168	3.4952626	4.3562641	52.027859	30.848141	9.2429218	4	0	0	2	12	54.267685	0	0	11.365152	175.00198	73.722672	0	1.03434	0	62.029995	117.44864	41.852516	15.192742	37.736813	0	35.286369	0	72.165527	9.13554	117.44864	0	8.8215923	6.37115	41.534996	73.023178	67.861015	66.652031	110.8	0.79579061	336.00656	452.84024	0.23199999	1.6183492	-213.25375	-1501.2584	-227.48209	-8.9954205	8.9954205	-0.51694	49.978497	10.892256	-7.8516793	33.504784	0.58975494	-9.4727755	0.43739107	2.8686705	0.74244833	1.6856408	41.356464	1.444917	-213.91534	-1486.3279	-222.92125	-9.0867205	9.0867205	-0.65793997	0.60563123	7740.6553	4.6346502	1.5872568	-196.3914	-1472.9612	-233.95309	-8.9142199	8.9142199	-0.60495001	609.58014	399.83762	209.74249	451.57224	158.0079	1021.1853	535.4726	190.09514	485.71271	0.65592301	0.34407699	0.74079221	0.25920776	1.6752274	0.87842858	365.28018	1.1036187	0.046079542	4.60637	1.7270952	0.98881006	326.53125
0	O=C1Nc2c(C)cccc2C(O)=C1C=C1C(=O)NN=C1C	242	9	0.44444445	0.80000001	5	3.041081	8.5064583	875	36	6	34	56.754887	1.6692613	13	4	0.11111111	6	36	5	5	0.1388889	25	0	11.520325	8.8094015	6.4004359	4.5713673	0	283.28699	21	0	15	0	0	0	3	3	0	0	23	15.1459	10.02458	9.9860706	6.121027	0	0.48250595	5.523562	114	1.7144499	1.9149778	-1.9149778	0.14288823	0.18716362	27.800856	43.336246	0	17.238026	10.324173	25.899061	0	51.958797	36.764713	0	9.4210396	3.8753545	27.133842	7.9044313	0.71284163	0.52380949	0.14872025	0.28715837	0.47619051	0.13843811	186.51968	137.05818	38.913628	75.136864	124.59836	36.223236	1.914	-1.914	1.914	-1.914	0.14315569	0.18704285	0.71284163	0.52380949	0.14872025	0.28715837	0.47619051	0.13843811	186.51968	137.05818	38.913628	75.136864	124.59836	36.223236	0.14315569	0.18704285	15.879017	6.2456746	2.933454	10.94616	4.217732	1.9497304	2.1984749	40.774307	17.447691	7.5938077	4	0	0	3	10	36.554882	0	0	15.103616	130.88504	47.756683	13.566921	1.64832	17.888229	31.285065	47.724434	25.385227	6.37115	23.034157	0	75.816162	0	69.408775	7.8692198	47.724434	16.663008	43.273457	12.7423	26.010927	70.572739	13.274315	66.652031	90.790001	0.78422683	261.65652	361.23093	1.546	8.4382811	-159.54391	-1035.7466	-6.7085099	-8.9112797	8.9112797	-1.19464	71.450745	25.779774	-2.5357659	31.169851	0.042694282	-9.5318413	0.054159179	3.2101648	0.48689672	11.194103	33.705616	8.0704794	-159.94711	-1028.7163	-43.93417	-9.0138998	9.0138998	-1.2591799	0.97671509	3367.8137	3.447948	8.204072	-145.00365	-1012.0472	-37.222809	-8.8398895	8.8398895	-1.26455	484.45068	279.67712	204.77354	350.99142	133.45923	535.30206	391.93655	74.903595	143.36548	0.57730776	0.42269224	0.72451431	0.27548569	1.104967	0.80903292	285.91644	1.091862	0.0971542	3.2721872	1.5624962	1.0199267	259.45312
0	S=C1NC(=O)C(=NNc2ccccc2C)C(=O)N1	242	10	0.5	1	5	3.0719101	8.0302029	638	26	6	28	53.332909	1.9047468	10	3	0.10344828	6	29	4	4	0.13793103	19	0	10.297856	6.309401	5.5451846	2.8273504	0	262.293	18	0	11	0	0	0	4	2	0	1	19	13.120955	7.2925286	8.575387	3.8938468	0	0.52150291	5.2479277	90	1.8213458	1.8198769	-1.8198769	0.15475348	0.17397556	19.495708	30.228168	31.384512	25.857038	6.6995511	25.899061	0	33.211121	36.764713	0	13.296394	0	27.133842	0.27378201	0.76020896	0.44228792	0.10952365	0.23979102	0.55771208	0.13026737	190.23766	110.67985	27.407623	60.006237	139.56404	32.598614	1.8200001	-1.819	1.8200001	-1.819	0.15494506	0.17427158	0.76020896	0.44228792	0.10952365	0.23979102	0.55771208	0.13026737	190.23766	110.67985	27.407623	60.006237	139.56404	32.598614	0.15494506	0.17427158	14.409972	6.43787	3.75	11.064463	4.8599648	2.7954228	2.9873834	34.931931	15.96807	6.8766365	4	0	0	3	6	67.939392	0	0	20.786192	94.850967	52.46479	0	0.065820001	36.0215	31.447065	47.724434	0	3.185575	16.663008	0	70.572739	0	81.274788	7.1121101	47.724434	16.663008	36.0215	3.185575	20.644976	70.572739	13.558836	78.518044	114.68	0.84194535	250.2439	311.5321	0.34200001	5.3963737	-139.07912	-813.76532	23.15748	-9.2252197	9.2252197	-1.49114	54.001644	13.893834	-0.51803505	31.856771	0.000509771	-6.2181039	0.41912177	2.5181575	1.3315433	5.3132501	32.374805	5.1735282	-140.84251	-813.24329	9.7444201	-9.2177896	9.2177896	-1.39843	0.63494724	3417.564	3.6096489	6.9983087	-124.80181	-790.03394	13.90005	-9.1793699	9.1793699	-1.78353	460.61465	305.91843	154.69626	361.03711	99.577568	556.77155	281.39249	151.22217	275.37903	0.66415256	0.33584744	0.78381592	0.21618409	1.2087576	0.61090648	259.6478	1.1162146	0.005350429	3.3043392	1.6367736	0.24170126	234.98438
0	O=C1CCC2(C)C(C1)CC(=O)C1C3CCC(C(C)CCC(=O)OC)C3(C)C(=O)CC12	242.5	15	0.46666667	0.875	8	3.4984922	9.524333	2292	62	0	66	85.106667	1.289495	36	9	0.13043478	0	69	4	9	0.13043478	65	0	18.869305	16.828062	11.770405	10.341536	1	416.55798	30	0	25	0	0	0	0	5	0	0	33	21.84457	17.137465	14.1231	10.698344	0	0.37824166	6.044394	170	1.5711479	1.976661	-1.976661	0.13250339	0.16114141	209.26196	12.796158	25.375559	0	0	14.708499	0	34.805252	56.243034	0	0	0	54.267685	2.503756	0.82564247	0.36056942	0.1384798	0.17435752	0.63943058	0.035877723	338.48196	147.81973	56.771439	71.479942	262.14218	14.708499	1.974	-1.976	1.974	-1.976	0.13272543	0.16143724	0.82564247	0.36056942	0.1384798	0.17435752	0.63943058	0.035877723	338.48196	147.81973	56.771439	71.479942	262.14218	14.708499	0.13272543	0.16143724	23.168043	8.4082842	3.66482	20.438744	7.3842721	3.208205	5.0308414	72.014549	45.103451	11.454684	4	0	0	0	21	54.267685	0	0	0	279.41147	42.587814	0	4.1616998	0	24.808296	106.44875	0	26.464777	35.383869	0	0	169.81564	99.978043	11.1418	106.44875	0	26.464777	0	0	169.81564	24.808296	135.36191	77.510002	0.71277422	409.96191	584.41785	2.404	0.91767859	-229.8678	-2066.437	-235.64313	-10.41549	10.41549	0.54383999	109.2168	29.104946	-2.8540604	51.049706	0.13866633	-4.1415215	0.45764279	11.779022	0.11711487	16.68681	53.903767	0.4472706	-230.57411	-2035.5137	-165.73029	-10.74601	10.74601	0.36607	0.26804814	9240.3135	4.7098341	0.79618341	-216.28255	-2040.6306	-230.5972	-10.5711	10.5711	0.47747001	657.69104	485.13248	172.55853	529.70013	127.99087	957.65155	340.97565	312.57397	616.6759	0.73762977	0.2623702	0.80539364	0.19460638	1.4560813	0.51844352	438.82846	1.0034519	0.082063854	4.3490109	1.4952278	1.245852	415.125
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1cccc(c1)C(=O)O)C	242.5	13	0.46153846	0.85714287	7	3.4762168	9.5451155	2362	53	18	48	72.980453	1.520426	18	7	0.13725491	18	51	4	8	0.15686275	29	0	16.110905	13.505553	9.282897	7.309401	0	398.418	30	0	24	0	0	0	2	4	0	0	33	21.250347	15.965891	14.469234	10.343337	0	0.37824166	6.044394	160	1.492015	2.3932779	-2.3932779	0.12171657	0.14973412	17.213238	92.915283	0	0	20.648346	27.65803	0	92.2771	85.784325	0	0	0	32.816418	15.535081	0.74884129	0.58831805	0.12563796	0.25115868	0.41168192	0.12552072	288.18994	226.41293	48.351498	96.657875	158.43489	48.306377	2.395	-2.3940001	2.395	-2.3940001	0.12150313	0.14954051	0.74884129	0.58831805	0.12563796	0.25115868	0.41168192	0.12552072	288.18994	226.41293	48.351498	96.657875	158.43489	48.306377	0.12150313	0.14954051	23.168043	10.29244	5.0101776	15.512913	6.7877164	3.2686787	3.5099084	59.650272	24.893726	11.308163	5	0	0	3	17	19.249496	0	0	0	241.54449	62.914753	40.700764	5.1248002	3.1243138	15.760995	23.862217	50.770454	30.233366	19.971104	0	234.60483	0	41.596256	11.57491	47.724434	16.78553	53.894768	9.5567245	13.513671	229.36139	15.760995	33.326015	90.199997	0.748411	384.84781	532.35187	4.2379999	10.137785	-217.41573	-1666.9092	-26.797251	-9.0104904	9.0104904	-1.0209	127.13032	12.138773	-1.2816031	70.036186	0.33219656	-6.4686131	2.2328355	6.5816545	0.70551598	35.808674	71.317787	9.5930681	-217.85507	-1655.6555	-52.763641	-9.0204601	9.0204601	-1.0014499	1.0992864	8246.7344	4.5495825	9.4869022	-200.2836	-1633.6838	-59.478901	-8.9322395	8.9322395	-1.0337	655.84607	360.6524	295.1937	495.44745	160.39862	863.76245	706.69366	65.45871	157.0688	0.54990405	0.45009598	0.75543255	0.24456748	1.3170202	1.0775298	406.83099	1.0587424	0.061390698	4.1175637	2.3218386	1.0202148	376.3125
0	[Cl+3]([O-])([O-])([O-])[O-].O=C(Nc1ccccc1)c1cc([o+]c(c1)c1ccc(OC)cc1)c1ccc(OC)cc1	242.5	14	0.9285714	13	1	3.6096325	9.6577482	2806	48	24	58	95.44397	1.6455857	22	9	0.15000001	24	60	1	9	0.15000001	35	0	20.060133	15.160254	11.646876	7.4581184	0	511.914	36	0	26	1	0	0	1	8	0	0	38	26.131182	17.802753	17.15653	10.715476	0	0.32203031	6.2479277	180	0.0000000307	3.0430102	-3.0430102	0.11969134	0.1143315	56.694866	137.62556	0	8.6190128	0	12.949531	16.917038	122.54904	36.764713	14.74075	0	67.279411	13.566921	5.1444035	0.76492441	0.52763432	0.17447603	0.23507559	0.47236568	0.060599562	376.99396	260.04523	85.99073	115.8573	232.80602	29.86657	3.0450001	-3.043	3.0450001	-3.043	0.11954023	0.11436083	0.76492441	0.52763432	0.17447603	0.23507559	0.47236568	0.060599562	376.99396	260.04523	85.99073	115.8573	232.80602	29.86657	0.11954023	0.11436083	30.540167	14.963017	10.596666	23.392721	11.368297	8.0051069	7.3870945	70.125443	36.928555	13.318102	5	0	2	1	21	78.342575	0	17.244507	5.6825762	329.81064	58.490673	0	5.6890001	21.999775	23.269535	100.00406	0	27.047791	80.275085	0	281.91656	0	13.243604	12.42322	133.37363	21.999775	0	13.672431	38.036289	264.64777	5.2587838	70.767738	128.98	0.80800617	492.85126	633.55212	7.2160001	15.838733	-292.8898	-2320.9011	237.85628	-9.4634399	9.4634399	-3.1989	103.89772	19.92123	-9.7969913	70.102226	0.041900799	-43.065125	1.1688712	7.4309812	10.502912	5.232512	79.899216	17.773502	-292.67792	-2292.9106	310.1904	-9.4415197	9.4415197	-3.2648699	5.6382632	14024.258	5.2340932	17.554184	-270.54236	-2302.9465	-58.527882	-9.6398001	9.6398001	-3.4481599	783.36047	439.04755	344.3129	610.57666	172.78378	1336.8998	1047.7441	94.734627	289.15558	0.56046683	0.43953317	0.77943259	0.22056741	1.7066214	1.3374995	515.00153	1.1340427	0.020064067	4.5677376	3.208308	0.64700949	451.40625
0	Clc1cccc(c1Cl)C1NC(=O)NC(C)=C1C(=O)OCC	243	9	0.44444445	0.80000001	5	2.9288135	8.5362692	854	35	6	35	64.164078	1.8332595	14	6	0.16666667	6	36	3	6	0.16666667	27	0	13.00904	8.5165081	7.1020899	4.0284739	0	329.18298	21	0	14	2	0	0	2	3	0	0	22	15.568549	9.4472294	9.9515963	5.1009536	0	0.46827638	5.4594316	106	2.1887748	1.842941	-1.842941	0.17417799	0.1774074	32.291866	54.937603	0	17.238026	0	14.708499	17.440542	51.958797	83.673698	0	0	13.566921	13.566921	2.7775381	0.79461104	0.54786754	0.098991722	0.20538899	0.45213246	0.10639726	240.09999	165.54388	29.911381	62.060421	136.61653	32.14904	1.8430001	-1.844	1.8430001	-1.844	0.17417255	0.17733189	0.79461104	0.54786754	0.098991722	0.20538899	0.45213246	0.10639726	240.09999	165.54388	29.911381	62.060421	136.61653	32.14904	0.17417255	0.17733189	17.355371	7.5130072	3.8548484	15.555686	6.6951313	3.4200087	4.9593978	42.941101	21.296898	8.1789236	2	0	0	2	13	27.133842	0	0	11.365152	207.62088	41.352348	0	3.3325	36.0215	12.57542	34.862103	20.926258	3.185575	5.9423227	0	59.930767	3.9819686	168.81154	8.0994396	58.724319	0	36.0215	13.109866	7.0012131	52.929554	33.501678	144.94931	67.43	0.86171138	302.16043	382.01074	2.904	4.3533549	-178.13126	-1149.6057	-89.680481	-9.3877401	9.3877401	-0.34683001	44.265648	8.1799517	-6.1821527	29.477976	0.12881544	-4.6598582	0.54628712	3.4750035	0.98675466	2.4576163	35.66013	4.8673577	-176.84512	-1136.5032	-93.291672	-9.6799402	9.6799402	-0.69729	0.63236058	3674.7256	3.3411331	3.8982053	-161.04309	-1124.7646	-101.30933	-9.1834202	9.1834202	-0.45411	517.84979	271.50421	246.34558	441.47824	76.371552	500.38226	454.26126	25.158632	46.121014	0.52429146	0.47570857	0.85252178	0.14747819	0.96626914	0.87720656	318.94882	1.1611392	0.24182366	2.4615588	2.1927319	1.2104856	283.5
0	Clc1ccc(cc1)C=C1C(=O)NC(=O)NC1=O	243	10	0.5	1	5	3.0133562	7.8625665	534	24	6	24	45.578979	1.8991241	7	1	0.039999999	6	25	4	2	0.079999998	15	0	9.2453899	5.8867512	5.0780368	2.8987174	0	250.64099	17	0	11	1	0	0	2	3	0	0	18	12.413849	6.9996357	8.0585508	4.1161566	0	0.54234898	5.1699252	86	1.8613346	1.6659918	-1.6659918	0.19776461	0.16472344	4.5197463	21.326929	2.2085397	17.238026	0	25.899061	17.440542	38.973251	54.091755	0	0	13.566921	27.407623	0	0.62135339	0.60195851	0.18401268	0.37864661	0.39804146	0.19463393	138.35825	134.03955	40.974545	84.314148	88.632843	43.339603	1.663	-1.666	1.663	-1.666	0.19783524	0.16446579	0.62135339	0.60195851	0.18401268	0.37864661	0.39804146	0.19463393	138.35825	134.03955	40.974545	84.314148	88.632843	43.339603	0.19783524	0.16446579	13.432098	5.7600002	3.4844444	10.090631	4.2427969	2.5265267	2.5183823	30.813551	12.266449	6.1914039	3	0	0	2	9	40.700764	0	0	11.365152	117.56125	43.339603	0	1.1157	36.0215	15.347524	47.724434	0	3.185575	3.185575	0	74.073341	17.643185	63.01086	6.14504	71.586647	0	36.0215	6.37115	3.5006065	70.572739	32.990707	39.148643	75.269997	0.88476717	222.67239	283.2847	1.479	1.8104709	-141.05656	-742.86102	-61.190609	-9.7827501	9.7827501	-1.26574	34.906601	9.0832748	-13.079218	14.111591	0.001499816	-7.9038363	0.46571329	1.4385248	0.60027647	9.8059978	27.190809	1.9901919	-140.51131	-735.18152	-79.203491	-9.9756298	9.9756298	-1.30062	0.20051159	3070.3916	3.5000224	1.9040909	-127.19246	-722.49066	-80.914452	-9.5661297	9.5661297	-1.31423	425.67551	200.10692	225.56859	284.50543	141.17007	332.7778	375.79727	25.46167	43.019463	0.47009262	0.52990735	0.6683622	0.33163777	0.78176403	0.88282567	232.46548	1.2224526	0.11960612	2.921031	1.1963944	1.0102128	205.03125
0	O=C1N2c3ccccc3C=CC2=C(C#N)c2cc([nH0]c(C)c12)C	243	10	0.5	1	5	2.9432533	8.8013697	1010	46	12	36	52.546074	1.4596132	13	3	0.07692308	12	39	3	3	0.07692308	23	1	12.791341	11.041451	7.3611488	5.8153839	0	299.33301	23	0	19	0	0	0	3	1	0	0	26	16.137465	12.853006	11.113392	8.0124388	0	0.46357921	5.7004399	130	1.6701474	1.3622018	-1.3622018	0.19507149	0.2019636	34.500408	54.373436	20.299505	0	0	12.949531	0	76.468605	49.019615	0	17.742489	0	19.249496	0	0.88686341	0.5709011	0.067636289	0.1131366	0.42909893	0.045500319	252.40405	162.48021	19.249496	32.199028	122.12288	12.949531	1.36	-1.363	1.36	-1.363	0.19558823	0.20176083	0.88686341	0.5709011	0.067636289	0.1131366	0.42909893	0.045500319	252.40405	162.48021	19.249496	32.199028	122.12288	12.949531	0.19558823	0.20176083	16.467455	6.3786983	2.6159334	10.564814	4.0011239	1.6129041	1.837875	46.210308	19.12969	8.7747383	3	0	0	0	14	36.991985	0	0	0	198.61003	39.747734	0	3.6203239	3.1243138	22.044313	0	47.661102	38.932438	2.7567475	0	109.04468	17.643185	69.408775	8.8529501	23.862217	47.844887	3.1243138	34.428715	5.9423227	105.85911	22.901968	66.652031	56.990002	0.72885609	284.60309	410.68875	2.8889999	3.6119232	-153.95999	-1086.9368	92.636139	-8.5350904	8.5350904	-1.34982	82.599808	7.4987683	-1.9205171	64.144386	0.000496214	-2.9969518	2.0301511	9.0456333	0.5848915	-0.11962134	66.064903	3.8171458	-154.11661	-1081.4473	75.852341	-8.57617	8.57617	-1.4067	0.29227644	3675.0674	3.5039296	3.4766738	-140.0612	-1060.897	70.56778	-8.5702801	8.5702801	-1.56458	515.40613	295.76559	219.64052	488.67892	26.72719	402.24121	299.37003	76.125069	102.87117	0.57384962	0.42615041	0.94814342	0.051856562	0.78043544	0.58084297	303.96729	0.98820341	0.007231916	3.5113835	2.0631177	0.29861042	302.90625
0	O=[N+]([O-])c1ccc(C=Cc2cccc(c2)C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	243	18	0.5	1	9	3.9806268	9.8578892	4063	53	18	48	84.667732	1.7639111	14	8	0.16	18	50	6	10	0.2	26	0	17.137745	12.082904	9.4738226	7.1188021	0	462.37399	34	0	22	0	0	0	4	8	0	0	36	24.827698	14.518297	16.150774	10.198639	0	0.33644459	6.1699252	172	1.4458524	2.6188078	-2.6188078	0.10868638	0.098643087	24.509808	104.75443	0	0	0	26.798204	0	65.691597	61.274521	0	0	0	135.7242	0	0.61188936	0.627316	0.32411534	0.38811064	0.37268397	0.063995294	256.23035	262.69031	135.7242	162.5224	156.06244	26.798204	2.619	-2.618	2.619	-2.618	0.10882016	0.098548509	0.61188936	0.627316	0.32411534	0.38811064	0.37268397	0.063995294	256.23035	262.69031	135.7242	162.5224	156.06244	26.798204	0.10882016	0.098548509	28.569445	13.5168	8.2580643	19.032738	8.8841372	5.3764014	4.9732194	58.871101	20.328897	11.596895	0	0	0	0	22	0	0	0	0	246.26521	162.5224	0	5.6602001	0	28.342464	0	203.74004	12.7423	0	0	176.43184	70.572739	11.02699	12.37996	28.342464	0	203.74004	12.7423	11.02699	176.43184	70.572739	0	183.28	0.85571074	418.75275	540.33911	6.961	3.3460021	-276.89105	-1932.7394	128.4528	-9.6142797	9.6142797	-2.0947399	106.38659	12.687748	-14.879249	59.498322	0.076270953	-14.855963	2.9783392	6.2464619	0.77815527	24.899445	74.377571	3.6757581	-277.46039	-1913.703	171.35893	-9.8217402	9.8217402	-1.9919	1.1735969	18672.896	6.3549066	3.5374658	-251.80331	-1886.1455	79.823868	-9.9620199	9.9620199	-2.03179	709.53705	298.60437	410.93271	386.96298	322.5741	782.04486	1075.8218	112.32835	293.77701	0.42084393	0.5791561	0.54537386	0.45462614	1.1021903	1.5162306	439.19858	1.1797606	0.00794007	5.526576	1.9995015	0.492457	391.92188
0	Clc1ccc(OC(=O)c2c(Cl)c(Cl)c(c(Cl)c2Cl)C(=O)Oc2ccc(Cl)cc2)cc1	243.5	17	0.47058824	0.8888889	9	3.7156878	9.5067005	2605	51	18	38	65.472908	1.7229713	8	6	0.15000001	18	40	2	6	0.15000001	20	0	19.055157	10.618802	10.269159	5.6427345	0	524.99799	30	0	20	6	0	0	0	4	0	0	32	21.999271	12.585057	14.184448	7.932653	0	0.37005648	6	156	1.5997382	1.8393886	-1.8393886	0.16402079	0.14889674	9.0394926	73.536194	0	0	0	0	29.416998	98.03923	177.49168	0	0	0	32.141354	0	0.85331547	0.73313785	0.076588131	0.14668453	0.26686212	0.070096388	358.1066	307.67227	32.141354	61.558353	111.99268	29.416998	1.836	-1.842	1.836	-1.842	0.16448802	0.14875136	0.85331547	0.73313785	0.076588131	0.14668453	0.26686212	0.070096388	358.1066	307.67227	32.141354	61.558353	111.99268	29.416998	0.16448802	0.14875136	24.638672	10.744802	5.8800001	24.126303	10.513526	5.7504067	8.4550838	56.822346	17.013657	11.908684	2	0	0	0	22	27.133842	0	0	0	335.49521	51.341549	0	8.2032003	21.999775	15.490929	0	0	54.095581	0	0	162.14911	0	245.37872	12.1343	47.724434	21.999775	0	16.858006	21.003639	141.14548	15.490929	234.89186	52.599998	0.99602705	419.66495	527.0921	8.6359997	1.9414214	-268.54056	-1745.9302	-80.148239	-9.6983299	9.6983299	-1.53699	97.539902	12.130708	-5.0291929	52.464779	0.075479068	-2.5556345	1.3432144	4.8069029	0.14837077	26.718819	57.493973	1.9470873	-263.8187	-1722.0212	-97.319199	-9.7847204	9.7847204	-1.9691401	0.24198312	14648.316	5.2822022	2.1922793	-241.3582	-1711.1479	-91.941788	-9.4744396	9.4744396	-1.2927999	688.50989	175.84555	512.66437	622.51086	65.999062	322.85242	944.32776	336.81882	621.47528	0.25540018	0.74459982	0.90414214	0.095857829	0.46891472	1.3715528	432.74963	1.323872	0.029331829	5.1122742	1.4838393	0.87555557	396.5625
0	Brc1ccc([N+](=O)[O-])c2c(cccc12)C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	243.5	13	0.46153846	0.85714287	7	3.581022	9.4217415	2370	49	16	39	76.305122	1.9565415	10	6	0.14634146	17	41	4	7	0.17073171	20	0	15.898458	9.1961527	8.6614609	5.1814094	0	460.19998	29	1	17	0	0	0	5	6	0	0	31	21.129028	10.982763	13.790602	7.3409014	0	0.3796615	5.9541965	150	1.5724261	2.2137625	-2.2137625	0.13406898	0.1166915	31.179094	81.681938	6.6995511	8.6190128	0	20.098654	0	68.134659	36.764713	0	3.8753545	9.4210396	101.79314	0	0.64343047	0.59736228	0.30199322	0.3565695	0.40263772	0.054576285	236.95432	219.98891	111.21419	131.31284	148.27824	20.098654	2.2130001	-2.2130001	2.2130001	-2.2130001	0.13420697	0.11658382	0.64343047	0.59736228	0.30199322	0.3565695	0.40263772	0.054576285	236.95432	219.98891	111.21419	131.31284	148.27824	20.098654	0.13420697	0.11658382	23.658689	10.543388	5.6266351	17.680918	7.7915282	4.1237535	4.7503924	49.949928	16.65007	10.184789	1	0	0	1	17	9.4210396	0	0	9.4210396	211.35425	128.59135	0	4.8462	0	39.145077	17.214357	152.80502	3.185575	16.663008	0	149.34651	0	56.981083	10.99939	21.256849	16.663008	152.80502	3.185575	37.116253	141.14548	0	63.168449	161.85001	0.9877426	368.26715	465.91086	5.7849998	10.412301	-243.36981	-1645.1819	144.21693	-9.43431	9.43431	-1.93665	106.33215	17.084448	-11.291542	62.014992	0.09343227	-8.535615	2.6663768	9.1592655	2.6841707	15.313633	73.306534	10.414044	-243.56619	-1642.1165	166.92632	-9.8205996	9.8205996	-1.93701	1.9864541	12118.344	5.1315475	10.163652	-220.4416	-1609.3467	104.0774	-9.4742804	9.4742804	-1.9884599	623.20337	246.7019	376.50143	386.75632	236.44704	545.95129	833.19769	129.79955	287.2464	0.395861	0.60413897	0.62059408	0.37940592	0.8760404	1.3369596	375.68533	1.3550862	0.035813835	4.2383161	1.8223107	0.802082	339.60938
0	Clc1cc(Cl)c(NN=C2C(=O)N(C)C(=O)N(C)C2=C)cc1Cl	243.5	11	0.45454547	0.83333331	6	3.2175574	8.6246138	1069	39	6	33	65.550652	1.9863834	11	4	0.11764706	6	34	4	6	0.17647059	24	0	13.921625	7.8618073	7.1034102	2.5082538	0	361.616	22	0	13	3	0	0	4	2	0	0	23	16.601931	9.0330153	10.234959	3.5436769	0	0.4530769	5.523562	114	1.957338	1.7986131	-1.7986131	0.18456614	0.16417795	72.069695	44.019886	0	15.318564	0	12.949531	17.440542	24.509808	111.04711	0	13.296394	13.566921	13.566921	0	0.82970273	0.52100289	0.080328643	0.17029724	0.47899711	0.089968592	280.26144	175.98715	27.133842	57.523914	161.79822	30.390074	1.803	-1.798	1.803	-1.798	0.18413755	0.16407119	0.82970273	0.52100289	0.080328643	0.17029724	0.47899711	0.089968592	280.26144	175.98715	27.133842	57.523914	161.79822	30.390074	0.18413755	0.16407119	18.340265	7.2664361	3.7530863	16.902678	6.6696172	3.4346719	5.1242905	42.758724	19.821278	8.4850702	3	0	0	1	11	36.554882	0	0	9.4210396	231.12944	50.488728	0	3.5311	0	36.982346	23.862217	0	0	85.214127	0	45.788189	0	176.1657	8.8618698	47.724434	22.911634	0	2.7567475	31.146795	35.286369	12.845488	215.34109	65.010002	0.9247672	337.78537	391.03461	3.358	3.5655291	-190.92526	-1162.8605	29.14893	-8.9989796	8.9989796	-1.00247	73.169472	15.781221	0.017977914	44.12851	0.2786496	-3.1382732	0.74515146	3.8077006	0.59341294	8.4282427	44.110531	3.8634984	-188.72383	-1157.282	16.95126	-9.5260401	9.5260401	-1.20541	0.64162052	6275.8931	4.1659489	3.586962	-168.87953	-1131.1104	-5.0679898	-8.8788795	8.8788795	-1.04582	548.10022	263.0589	285.04132	479.10626	68.993973	474.2952	512.50427	21.982414	38.209087	0.47994673	0.52005327	0.87412161	0.12587839	0.86534393	0.93505579	327.61365	1.2386761	0.038630493	3.5400767	1.8715768	0.6957894	291.9375
0	O=C(O)C1NC(C)C2=NC3=CCC=CC3=C2C1	244	8	0.5	1	4	2.743798	7.8978043	470	28	0	30	46.995285	1.5665095	13	3	0.09375	0	32	5	3	0.09375	27	0	9.4738836	7.6712084	5.6961474	4.2438526	0	229.25899	17	0	13	0	0	0	2	2	0	0	19	11.991199	8.5769854	8.1647034	5.3770099	0	0.56150466	5.2479277	94	1.77346	1.3800075	-1.3800075	0.20078593	0.23919019	43.201721	37.871994	8.6190128	0	10.324173	14.708499	0	29.65753	36.764713	0	0	0	19.386389	7.7675405	0.74946612	0.44923413	0.13035873	0.25053388	0.55076587	0.12017515	156.11497	93.576172	27.153929	52.1866	114.7254	25.032671	1.378	-1.38	1.378	-1.38	0.20101596	0.23913044	0.74946612	0.44923413	0.13035873	0.25053388	0.55076587	0.12017515	156.11497	93.576172	27.153929	52.1866	114.7254	25.032671	0.20101596	0.23913044	12.055402	4.5918369	2.0618014	9.0090914	3.3633821	1.4861548	1.7824128	35.35231	17.149691	6.282774	4	0	0	3	10	5.6825762	0	0	0	126.26711	28.107601	32.816418	1.23059	18.01075	10.502212	31.826153	25.385227	0	25.913427	18.868406	52.929554	18.868406	33.326015	6.4622502	23.862217	16.78553	43.395977	17.091835	18.868406	71.797958	10.502212	33.326015	61.689999	0.75272697	208.30157	304.57126	0.63999999	4.3649669	-125.58576	-757.17639	8.3300695	-9.2652798	8.5915098	-5.4374199	102.76781	36.386143	1.5422177	20.874947	2.8832943	-5.4616804	-3.4586365	28.100227	52.17091	17.981836	19.332729	5.0475984	-125.90313	-753.18579	-13.18658	-9.2678699	8.6803503	-5.5366101	0.75148344	2228.8708	3.1180227	4.4683361	-114.96207	-739.8053	-13.13126	-9.39118	8.7004299	-5.55655	435.05859	259.23007	175.82852	325.23062	109.82797	369.14362	250.02817	83.401543	119.11546	0.59585094	0.40414906	0.74755591	0.25244409	0.84849173	0.5747	245.50948	1.0370778	0.049107984	2.7277021	1.8712102	0.60446757	221.0625
0	O=C1OC(=NC1=Cc1cccc2ccccc21)C	244	9	0.44444445	0.80000001	5	2.9431615	8.0462885	596	26	10	29	42.224342	1.4560118	11	2	0.064516127	11	31	3	3	0.096774191	17	0	9.8825121	8.6188021	5.7083035	4.6487174	0	237.258	18	0	15	0	0	0	1	2	0	0	20	12.53517	10.120955	8.7371836	6.5268402	0	0.53921634	5.321928	96	1.6171756	1.2010237	-1.2010237	0.26505601	0.21487266	31.543835	34.123089	6.6995511	12.949531	0	0	14.708499	18.880524	85.784325	0	0	5.6825762	16.070677	0	0.83898014	0.5582788	0.096065193	0.16101983	0.44172123	0.064954646	189.98085	126.41811	21.753254	36.461754	100.02451	14.708499	1.2	-1.201	1.2	-1.201	0.26499999	0.21482098	0.83898014	0.5582788	0.096065193	0.16101983	0.44172123	0.064954646	189.98085	126.41811	21.753254	36.461754	100.02451	14.708499	0.26499999	0.21482098	13.005	5.5510206	2.8049672	8.7209339	3.6256845	1.796527	1.7566308	36.438725	16.219276	6.9625087	2	0	0	0	12	19.249496	0	0	0	162.50203	36.861336	0	3.1559	0	12.560065	34.862103	0	3.185575	19.542276	0	128.64822	17.643185	33.326015	7.1125998	34.862103	16.78553	0	5.9423227	5.1459289	123.50229	30.203249	33.326015	38.66	0.73108774	226.44261	324.5274	3.5039999	1.773715	-126.50905	-758.74664	20.820629	-8.8374395	8.8374395	-0.90477002	51.984238	10.968057	-0.17369756	30.838312	0.001839154	-0.5107348	-0.44392633	4.0623951	0.12512526	6.55756	31.012011	1.6762413	-126.76287	-757.46362	-8.6137104	-8.7621698	8.7621698	-0.93545002	0.42127317	2398.9849	3.1798258	1.3645113	-116.84995	-742.82916	-0.081050001	-8.9486704	8.9486704	-0.96530002	451.05051	271.63696	179.41353	378.69888	72.351631	325.96436	215.47565	92.223442	110.48872	0.60223186	0.39776817	0.83959305	0.16040695	0.72267818	0.47771958	256.27124	1.0376186	0.062201358	3.2222297	1.6701609	0.80363053	228.65625
0	Brc1ccc(NC(=O)C(=NNC(=O)N)C)cc1	244	11	0.45454547	0.83333331	6	3.2283745	7.8398414	602	20	6	28	53.332909	1.9047468	11	7	0.25	6	28	3	8	0.2857143	19	0	10.614423	5.809401	5.4474845	2.5713673	0	299.12799	17	1	10	0	0	0	4	2	0	0	17	12.836499	6.7151785	7.9860711	3.5436769	0	0.52255934	5.0874629	78	2.2199316	1.8133706	-1.8133706	0.18401781	0.19335893	21.747917	17.061544	6.6995511	34.476051	0	12.949531	17.440542	67.767296	43.624847	0	9.4210396	17.442276	13.566921	6.7880106	0.74650204	0.58966142	0.14051762	0.25349796	0.41033858	0.11298033	200.79825	158.61038	37.797207	68.187279	110.37514	30.390074	1.812	-1.813	1.812	-1.813	0.18432671	0.19360177	0.74650204	0.58966142	0.14051762	0.25349796	0.41033858	0.11298033	200.79825	158.61038	37.797207	68.187279	110.37514	30.390074	0.18432671	0.19360177	15.058824	7.4380164	5.9281664	12.700833	6.2017841	4.8978777	4.6334019	33.988724	15.891277	6.6710405	3	0	0	3	7	36.554882	0	0	32.846104	138.51949	43.789177	0	1.5051	50.785416	30.856237	23.862217	0	0	16.663008	0	73.627838	0	105.89907	6.9323802	47.724434	16.663008	17.888229	0	56.719791	70.572739	12.845488	79.280106	96.580002	0.95319152	268.98553	313.81729	1.036	1.9092681	-141.05206	-757.90472	-4.6138601	-8.9668303	8.9668303	-0.46259001	40.899712	9.3410826	-5.7600546	21.971079	0.012434581	-5.0798907	1.0036561	1.7569064	1.757033	6.8145523	27.731133	1.6514133	-141.10388	-755.61572	-9.1817799	-8.9772501	8.9772501	-0.52831	0.2173287	5370.8696	4.2373447	1.613211	-127.62334	-737.69067	-9.0050297	-8.9664698	8.9664698	-0.69023001	487.43436	234.75818	252.67618	377.67563	109.75873	425.38184	458.1019	17.917986	32.720066	0.4816201	0.51837987	0.77482355	0.22517644	0.87269562	0.93982273	272.09482	1.2986157	0.029949877	3.2909973	1.741062	0.56954104	230.34375
0	O=C(NCCNC(=O)c1ccccc1)c1ccccc1	244	13	0.46153846	0.85714287	7	3.4924695	8.2948647	1002	25	12	36	54.117302	1.5032583	16	7	0.1891892	12	37	2	7	0.1891892	23	0	11.004212	9.1877165	6.4367223	4.8213673	0	268.31598	20	0	16	0	0	0	2	2	0	0	21	14.208896	10.794683	9.7708569	6.7996597	0	0.48464775	5.3923173	94	1.539	1.8011516	-1.8011516	0.13996592	0.19448905	30.801729	59.715405	0	17.238026	0	25.899061	0	49.019615	73.529427	0	0	0	27.133842	0.27378201	0.81204289	0.52874088	0.096638121	0.18795712	0.47125915	0.091319002	230.3042	149.95667	27.407623	53.306686	133.65422	25.899061	1.804	-1.8	1.804	-1.8	0.13968958	0.19444445	0.81204289	0.52874088	0.096638121	0.18795712	0.47125915	0.091319002	230.3042	149.95667	27.407623	53.306686	133.65422	25.899061	0.13968958	0.19444445	16.371881	9.1065092	5.7315297	11.472034	6.2503705	3.8745465	3.5852232	42.632687	20.727312	7.9579778	2	0	0	2	14	27.133842	0	0	11.365152	203.10104	25.899061	0	1.8464	36.0215	10.517568	0	36.879158	54.095581	0	0	176.43184	0	0	7.7550402	47.724434	0	36.0215	6.37115	0	176.43184	47.396725	0	58.200001	0.71267301	283.61087	376.49243	2.1199999	6.2305202	-144.09013	-891.45001	-15.10743	-9.5606499	9.5606499	-0.15434	47.673431	4.124073	0.42088154	39.462181	0.070507467	-6.6245461	1.0338079	2.9277661	0.71309811	0.055096753	39.041302	5.9246736	-144.39586	-878.69659	-18.077749	-9.6832104	9.6832104	-0.22875001	0.78972811	5492.3472	4.5243449	5.8490763	-132.40656	-871.43854	-20.21846	-9.3539801	9.3539801	-0.26896	538.46704	319.69366	218.77341	476.15424	62.312813	576.72736	393.79211	100.92025	182.93523	0.59371072	0.40628931	0.8842774	0.11572261	1.0710541	0.73132074	305.29205	1.0159876	0.042159803	4.6435232	1.0588773	0.9534477	264.09375
0	O1c2ccccc2NC11CCCCC1	244	7	0.42857143	0.75	4	2.5680966	7.3147836	278	20	6	29	39.258541	1.3537427	15	0	0	6	31	0	0	0	25	0	8.2531834	7.3449349	5.4427052	4.5344572	0	189.258	14	0	12	0	0	0	1	1	0	0	16	9.4328747	8.0186615	6.8805399	5.3569369	0	0.64206427	5	78	1.7213399	0.93931115	-0.93931115	0.13893703	0.34203056	49.353413	25.520063	8.6190128	0	0	0	0	59.31506	33.211121	0	0	0	0.13689101	2.503756	0.98521966	0.53267205	0.014780349	0.014780349	0.46732792	0	176.01868	95.166832	2.6406472	2.6406472	83.492485	0	0.94199997	-0.93699998	0.94199997	-0.93699998	0.13906582	0.3425827	0.98521966	0.53267205	0.014780349	0.014780349	0.46732792	0	176.01868	95.166832	2.6406472	2.6406472	83.492485	0	0.13906582	0.3425827	9.2421875	3.5387523	1.648283	7.711412	2.9080458	1.3387923	1.6017957	33.023895	18.974106	5.5979195	0	0	0	1	10	0	0	0	5.6825762	142.27646	17.661827	0	3.1513	10.999887	18.01075	0	0	0	0	0	70.572739	94.342026	8.0001755	5.6508698	0	10.999887	0	5.2434282	20.767498	164.91476	0	0	21.26	0.68920994	178.65932	274.60138	3.8139999	2.3105347	-98.435219	-598.91132	-10.04172	-8.0480604	8.0480604	0.68207997	37.150455	15.118018	-1.6196252	19.093454	0.000178684	-0.69130558	0.13891892	2.8317969	0.021286031	-0.031911939	20.713079	1.9040717	-98.704491	-594.87555	-19.649839	-8.1726704	8.1726704	0.4084	0.30877185	1358.9747	2.6796532	2.1443913	-91.451637	-586.3396	-18.870131	-8.0422802	8.0422802	0.52745998	399.82431	280.54379	119.2805	391.15887	8.6654253	264.27225	111.76583	161.26329	152.50642	0.70166773	0.2983323	0.97832692	0.021673083	0.66097099	0.27953735	220.12502	0.94048542	0.14997615	2.7278514	1.166218	1.0564083	201.23438
0	O=C(N(Nc1ccccc1)c1ccc(cc1)c1ccc(N=Nc2ccccc2)cc1)C	244	19	0.47368422	0.89999998	10	3.9957149	9.5643358	3300	45	24	53	75.260857	1.4200162	22	8	0.14285715	24	56	2	9	0.16071428	30	0	17.142195	14.892304	9.9862595	8.2141018	1	406.48898	31	0	26	0	0	0	4	1	0	0	34	21.468044	17.769375	15.186673	11.809663	0	0.36875206	6.0874629	158	1.1563483	1.9064902	-1.9064902	0.12547722	0.14246464	38.243385	96.875603	0	8.6190128	12.949531	0	0	102.45631	122.54904	18.842079	3.8753545	0	13.566921	0	0.93656003	0.62512904	0.032458518	0.063439943	0.37487096	0.030981427	391.46078	261.2897	13.566921	26.516451	156.68753	12.949531	1.906	-1.908	1.906	-1.908	0.12539349	0.14255765	0.93656003	0.62512904	0.032458518	0.063439943	0.37487096	0.030981427	391.46078	261.2897	13.566921	26.516451	156.68753	12.949531	0.12539349	0.14255765	24.134949	12.459259	7.2391505	16.22471	8.2550077	4.7454715	4.3204875	65.631447	27.648554	12.415618	3	0	0	1	21	32.409	0	0	9.4210396	318.37842	39.747734	0	7.1490002	3.0017917	23.147013	23.862217	0	0	33.326015	0	323.94846	0	44.353004	12.57207	23.862217	33.326015	3.0017917	0	35.286369	317.57733	5.2587838	33.326015	57.060001	0.69939584	417.97723	581.2002	6.9109998	2.1601188	-207.06285	-1599.2374	168.23122	-8.6931801	8.6931801	-0.50897002	116.01683	14.30127	-1.3752065	71.463173	0.22754793	-1.0323763	0.90246534	7.418869	0.29406759	21.703503	72.838379	2.2516496	-207.3607	-1588.7469	133.33482	-8.8136797	8.8136797	-0.53258997	0.50638711	13950.289	5.8582406	2.1588078	-188.98779	-1566.0332	138.42255	-8.74757	8.74757	-0.59843999	744.04266	419.52271	324.51996	708.07568	35.966965	799.61029	619.18408	95.002747	180.42619	0.5638423	0.43615773	0.9516601	0.048339918	1.0746833	0.83218896	445.11768	0.98722279	0.036668453	5.7261982	1.9151772	1.0965102	411.75
0	O=C1OC(=NC1=Cc1ccc(C)cc1)C	244.5	9	0.44444445	0.80000001	5	2.9134569	7.4845347	387	18	6	26	39.138134	1.5053129	11	3	0.11111111	6	27	3	4	0.14814815	18	0	8.6504612	7.3867512	4.7083035	3.6487174	0	201.22499	15	0	12	0	0	0	1	2	0	0	16	10.836499	8.4222851	7.1478672	4.9375238	0	0.59002918	5	76	1.7852826	1.0982143	-1.0982143	0.28986901	0.23498799	44.339993	21.326929	6.6995511	12.949531	0	0	14.708499	33.211121	51.228157	0	0	5.6825762	16.070677	0	0.82318747	0.51495516	0.10548718	0.17681251	0.48504484	0.071325339	169.75528	106.19253	21.753254	36.461754	100.02451	14.708499	1.098	-1.097	1.098	-1.097	0.28961748	0.23518687	0.82318747	0.51495516	0.10548718	0.17681251	0.48504484	0.071325339	169.75528	106.19253	21.753254	36.461754	100.02451	14.708499	0.28961748	0.23518687	11.484375	4.8884296	2.9822485	7.9726634	3.2955642	1.9624169	1.7516283	31.158724	16.219276	5.8018003	2	0	0	0	9	19.249496	0	0	0	142.27646	36.861336	0	2.31112	0	12.560065	34.862103	0	6.37115	19.542276	0	70.572739	17.643185	66.652031	5.8357	34.862103	16.78553	0	9.1278973	0	70.572739	30.203249	66.652031	38.66	0.72660309	206.21704	276.93936	2.582	1.6852685	-109.87999	-596.39978	-6.90523	-9.4405203	9.4405203	-0.82889003	36.800709	10.434063	-0.56633985	18.356668	0.000621368	-0.43410629	-0.3546305	1.6973037	0.36766756	6.6666846	18.923008	1.7026644	-110.17319	-595.61365	-35.478722	-9.4750795	9.4750795	-0.92216003	0.40644667	1951.1517	3.1138992	1.2944304	-101.46792	-583.22729	-27.79867	-9.5311699	9.5311699	-0.89178002	425.23734	277.33469	147.90265	351.86414	73.373199	304.51349	162.24921	129.43204	142.26427	0.652188	0.347812	0.82745355	0.17254648	0.71610242	0.38154978	226.9841	1.0062822	0.065169834	3.5015814	1.037869	0.89389712	199.96875
0	O=[N+]([O-])c1ccc(cc1)C1=NC(=C=2C=CC=CC=2)C(=N1)c1ccccc1	244.5	12	0.5	1	6	3.4085472	9.1184263	1679	40	12	40	60.580601	1.514515	14	3	0.069767445	12	43	7	4	0.093023255	24	0	13.741041	11.582904	8.1259165	6.6427345	0	340.362	26	0	21	0	0	0	3	2	0	0	29	17.93251	13.940947	12.720346	9.5993195	0	0.42228913	5.8579812	138	1.4122659	1.6770582	-1.6770582	0.16233473	0.15403712	28.926888	77.14254	0	11.190562	0	6.6995511	0	24.509808	122.54904	2.2085397	0	11.365152	33.931049	0	0.83675987	0.61083031	0.14220694	0.16324012	0.38916966	0.02103317	266.52737	194.56358	45.2962	51.99575	123.95954	6.6995511	1.6849999	-1.684	1.6849999	-1.684	0.16083086	0.15320665	0.83675987	0.61083031	0.14220694	0.16324012	0.38916966	0.02103317	266.52737	194.56358	45.2962	51.99575	123.95954	6.6995511	0.16083086	0.15320665	19.322235	9	4.54321	12.520611	5.7206497	2.8481288	2.7548473	51.1991	19.200897	9.9253016	2	0	0	0	18	11.365152	0	0	0	231.97258	65.220261	0	4.1987	0	12.599112	0	50.935009	6.37115	40.616081	0	247.00458	0	0	10.17714	7.0856161	33.57106	50.935009	13.416171	0	247.00458	5.513495	0	70.540001	0.74304438	318.52313	458.06415	5.1849999	8.4816122	-179.34143	-1247.074	172.87053	-9.8252401	8.5540304	-5.7730498	176.92903	64.410202	-2.785042	57.257423	0.24565327	-6.6604404	-7.1079278	53.781227	65.870697	8.3424559	60.042465	8.6468487	-179.5771	-1239.1802	152.05872	-9.6628904	8.6050701	-5.7634101	1.365868	6591.5293	4.4007082	8.5667124	-163.54552	-1218.6362	139.19264	-9.8298798	8.7331896	-6.0028601	592.8656	313.15628	279.70935	496.99408	95.871544	525.47626	468.51315	33.446934	56.963081	0.52820784	0.47179216	0.83829129	0.16170873	0.88633275	0.79025185	349.00192	1.0369974	0.033081908	3.7811954	2.4319763	0.68774015	328.21875
0	Br.N(C)(C)C1CCCCC(N(C)C)CCCC1	244.5	9	1	0	0	2.9321461	7.6963134	458	22	0	48	59.195145	1.2332321	31	6	0.12765957	0	47	0	6	0.12765957	47	0	13.827302	10.811555	6.9382453	4.6329932	0	307.32001	17	1	14	0	0	0	2	0	0	0	16	11.966255	10.811555	7.6090608	4.6329932	0	0.50210387	5	72	0.000000119	1.1303335	-1.1303335	0.09963984	0.27019614	134.25349	0	6.7010193	0	0	0	0	127.76001	34.805252	50.81604	0	0	0	0	1	0.60220075	0	0	0.39779922	0	354.33582	213.3813	0	0	140.95451	0	1.133	-1.131	1.133	-1.131	0.099735215	0.26967287	1	0.60220075	0	0	0.39779922	0	354.33582	213.3813	0	0	140.95451	0	0.099735215	0.26967287	17	9	6.4793386	19.553787	10.444757	7.5726113	12.013798	50.560581	39.139416	8.126462	2	0	0	0	15	0	0	0	0	330.8826	0	0	3.9393001	0	6.2486277	7.9639373	0	0	131.58875	0	0	150.94725	58.95583	8.1925001	0	6.2486277	0	7.9639373	0	150.94725	0	190.54459	6.48	0.73139727	354.33582	420.18204	4.77	1.3400545	-129.5696	-946.99835	-31.5797	-9.0497303	9.0497303	1.1454099	51.042145	21.511303	0.44043055	32.199814	0	1.5924369	1.4389354	8.3162041	2.924335	-12.42411	31.759382	0.88594246	-129.74937	-933.36621	12.94918	-9.4736004	9.4736004	0.42539999	0.15066402	7392.8921	4.9046922	1.4693213	-122.13879	-939.98615	-36.695999	-9.0416403	9.0416403	-0.22752	584.49341	354.87955	229.61386	581.74493	2.7484293	402.07852	259.69327	125.26567	142.38524	0.60715747	0.39284253	0.99529773	0.004702242	0.68790942	0.44430488	354.18347	0.99652833	0.1364899	3.3530495	1.4286795	1.2387687	308.39062
0	O=C(N)NN=C(C)C(=NNC(=O)N)CC	244.5	9	0.44444445	0.80000001	5	3.0213525	7.4963818	426	16	0	29	50.417221	1.7385248	14	10	0.35714287	0	28	4	12	0.42857143	24	0	8.572731	4.7071066	4.1906857	1.8106601	0	214.229	15	0	7	0	0	0	6	2	0	0	14	11.844935	5.0165076	6.9684329	2.0260386	0	0.54200274	4.8073549	62	3.8463247	2.0845907	-2.0845907	0.16007523	0.16820155	34.123089	13.399102	0	51.714077	0	0	34.881084	27.44899	18.747677	0	18.842079	34.884552	0	13.302238	0.66415906	0.45776752	0.19481777	0.33584097	0.54223251	0.1410232	164.27501	113.22554	48.18679	83.067871	134.11736	34.881084	2.0829999	-2.0869999	2.0829999	-2.0869999	0.16034566	0.168184	0.66415906	0.45776752	0.19481777	0.33584097	0.54223251	0.1410232	164.27501	113.22554	48.18679	83.067871	134.11736	34.881084	0.16034566	0.168184	15	8.1868515	7.875	11.535673	6.1670313	5.8319998	4.7427239	29.859102	17.220898	5.2826447	4	0	0	4	3	45.975922	0	0	54.327057	74.625397	48.280186	0	-0.53509998	101.57083	15.173408	0	0	0	33.326015	0	0	18.868406	114.37646	5.6273198	47.724434	33.326015	35.776459	0	65.794373	18.868406	15.173408	66.652031	134.96001	0.80399811	247.3429	266.45462	-0.90100002	0.70603257	-128.79308	-720.39142	-1.37521	-9.4632101	9.4632101	0.11211	26.054377	12.174237	-8.336647	3.7610683	0.012067978	-7.1665211	0.97418684	0.44632885	2.0348492	8.6864872	12.097715	1.0338366	-129.2375	-717.82391	-19.27866	-9.8475103	9.8475103	-0.046069998	0.15274014	1801.8899	2.9001803	0.59627932	-112.94824	-696.96552	-10.11926	-9.5092602	9.5092602	-0.27704999	440.21698	283.72168	156.4953	311.0882	129.12877	590.99225	326.60568	127.22639	264.3866	0.64450419	0.35549581	0.70667017	0.29332983	1.3425022	0.74191976	246.78714	1.0735773	0.27502558	2.3979659	1.7474035	1.2575624	199.54688
0	S=C1SC(N=Nc2ccccc2C(=O)O)C(=O)N1	244.5	9	0.44444445	0.80000001	5	3.0439172	8.0344906	641	24	6	25	51.715866	2.0686345	7	4	0.15384616	6	26	4	5	0.1923077	16	0	10.494378	5.3867512	6.1115379	2.3660254	0	281.31601	18	0	10	0	0	0	3	3	0	2	19	13.120955	6.2925286	8.575387	3.3164966	0	0.52150291	5.2479277	90	1.8177068	1.7828919	-1.7828919	0.16453813	0.18409228	10.651674	30.235022	31.384512	13.741035	10.324173	27.65803	0	24.509808	44.270424	0	18.842079	0	27.133842	7.9044313	0.70395708	0.49729609	0.14205375	0.29604292	0.50270391	0.15398917	173.63455	122.66058	35.038273	73.020477	123.99445	37.982204	1.784	-1.783	1.784	-1.783	0.16423766	0.18395962	0.70395708	0.49729609	0.14205375	0.29604292	0.50270391	0.15398917	173.63455	122.66058	35.038273	73.020477	123.99445	37.982204	0.16423766	0.18395962	14.409972	6.43787	3.75	12.055402	5.3254437	3.0761719	3.5666869	33.773552	14.968449	6.9523096	6	0	0	3	7	63.79351	0	0	5.6825762	93.878746	45.009254	27.133842	1.4865	18.01075	13.004248	26.209345	25.385227	27.047791	33.326015	0	70.572739	0	80.16832	7.0039001	47.724434	33.326015	43.395977	5.5327024	2.7567475	70.572739	13.004248	77.411568	123.21	0.93526524	246.65503	300.78738	1.661	4.3651729	-145.06537	-818.4892	-5.6658502	-9.43641	9.43641	-1.55066	44.337807	7.5913777	-2.9820414	23.788351	0.13379413	-4.8039889	-0.004923111	2.3162844	7.7363219	10.512923	26.770393	4.6552076	-148.35809	-823.73206	-32.29348	-9.7321997	9.7321997	-1.44867	0.91312873	3393.0671	3.4729538	3.6293159	-131.38861	-796.99854	-4.2285299	-9.7617397	9.7617397	-2.2462299	445.11722	249.87711	195.24011	340.88983	104.22736	445.78076	348.1131	54.636993	97.667641	0.56137371	0.43862629	0.76584285	0.23415713	1.0014907	0.78207064	252.70354	1.2605351	0.070604034	2.9801636	1.4945936	0.79187173	223.17188
0	O=C(O)C(=O)O.NC1C(N)C2(C)CCC1C2(C)C	245	4	0.5	1	2	1.8463495	7.2212086	185	27	0	40	61.750076	1.543752	22	8	0.2	0	40	2	8	0.2	38	0	11.011889	8.1462641	6.0279469	4.5058188	1	258.31799	18	0	12	0	0	0	2	4	0	0	18	14.300965	8.3009653	8.0532532	4.5891519	0	0.50325835	5.1699252	94	0.0000000108	2.1259539	-2.1259539	0.16754656	0.15319438	74.538094	0	34.476051	0	20.648346	0	29.416998	17.402626	56.243034	0	0	0	27.133842	28.837318	0.63270575	0.44897291	0.19387557	0.36729428	0.55102712	0.17341872	182.65981	129.61682	55.971161	106.03651	159.0795	50.065342	2.132	-2.125	2.132	-2.125	0.16697936	0.15341176	0.63270575	0.44897291	0.19387557	0.36729428	0.55102712	0.17341872	182.65981	129.61682	55.971161	106.03651	159.0795	50.065342	0.16697936	0.15341176	16.055555	5.1747918	2.5246549	14.444148	4.6247611	2.2453017	3.7111518	41.197445	24.646555	6.5648956	6	0	0	6	10	0	0	0	0	135.44998	29.416998	89.752663	0.2527	65.794373	15.490929	55.68837	50.770454	4.4107962	0	0	0	37.736813	99.978043	6.5834398	47.724434	0	55.181248	7.9639373	65.794373	37.736813	15.490929	99.978043	126.64	0.755548	288.69632	341.8949	0.414	1.0231848	-153.36382	-985.53253	-188.57442	-8.0440702	8.0440702	-1.02661	307.76358	181.9153	1.3739716	75.361145	0.0000212	-1.4016837	0.18183087	47.68322	3.9714832	2.6220484	73.987175	2.9800637	-153.96425	-953.27667	-165.95184	-9.1025	9.1025	-0.13394	0.092075475	3235.49	3.539099	0.40804657	-141.44456	-963.57245	-186.06198	-8.1155195	8.1155195	-0.79167002	472.30173	326.35278	145.94894	301.45407	170.84764	695.78412	310.14151	180.40382	385.64261	0.69098365	0.30901635	0.63826585	0.36173412	1.4731772	0.65665972	280.24963	1.0222192	0.15426293	2.9763839	1.4690328	1.1690141	252.70312
0	O=C1C=C(Oc2ccccc12)C=C1N(C)C(=NC1=O)NC(=O)C	245	12	0.5	1	6	3.3416941	8.7458735	1221	36	6	36	61.256695	1.7015749	13	5	0.13157895	6	38	6	6	0.15789473	26	0	12.491522	9.4641018	6.8443122	3.9820509	0	311.297	23	0	16	0	0	0	3	4	0	0	25	16.560114	10.861443	10.952397	5.5268402	0	0.45137304	5.643856	122	1.5870675	2.1128581	-2.1128581	0.14056171	0.14673242	79.833588	44.717896	6.6995511	17.077532	28.631105	12.949531	0	36.764713	24.509808	0	5.6825762	0	40.837654	2.503756	0.71712238	0.36740732	0.14437141	0.28287762	0.63259268	0.13850622	215.28566	110.29851	43.341408	84.922043	189.90919	41.580635	2.112	-2.112	2.112	-2.112	0.140625	0.1467803	0.71712238	0.36740732	0.14437141	0.28287762	0.63259268	0.13850622	215.28566	110.29851	43.341408	84.922043	189.90919	41.580635	0.140625	0.1467803	17.811199	7.4861112	3.9837031	12.154052	5.0113158	2.6280477	2.6481647	43.336308	22.961691	8.183217	4	0	0	1	9	46.383339	0	0	5.6825762	160.36742	76.1595	0	0.99360001	29.010639	21.228584	47.724434	0	27.047791	57.682892	0	105.85911	0	38.569443	8.1588202	71.586647	30.909731	18.01075	16.429178	0	105.85911	18.104271	66.223206	88.07	0.79533029	300.2077	391.40594	1.638	8.0099554	-178.92596	-1154.1469	-7.7636399	-9.1679802	9.1679802	-1.1467299	70.656853	33.493683	-7.87852	27.447159	0.13954394	-6.5168304	-0.52454436	2.4592881	0.78201872	7.6417227	35.32568	7.918211	-179.41788	-1147.4678	-58.16777	-9.0934296	9.0934296	-1.01388	0.50144011	5434.7974	4.1783442	6.8538585	-162.84683	-1123.5848	-58.19273	-9.1835203	9.1835203	-1.25293	537.78314	355.02979	182.75333	413.46008	124.32304	749.82294	385.97501	172.27647	363.8479	0.66017282	0.33982718	0.76882309	0.2311769	1.394285	0.71771502	309.87421	1.1079417	0.032787144	4.4422588	1.3648697	0.80436963	280.96875
0	O=C1NC(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)N1	245	11	0.45454547	0.83333331	6	3.2085047	8.1727495	752	28	6	32	54.278793	1.6962123	13	4	0.12121212	6	33	4	5	0.15151516	23	0	10.55871	7.8867512	5.6291237	2.8987174	0	259.26498	19	0	13	0	0	0	3	3	0	0	20	13.991199	8.9996357	8.9692345	4.1161566	0	0.5023343	5.321928	96	1.8251644	1.8796391	-1.8796391	0.17528589	0.14908668	32.291866	21.326929	2.2085397	17.238026	0	25.899061	17.440542	85.45063	24.509808	0	0	13.566921	27.407623	0	0.68461823	0.56458074	0.15326758	0.31538177	0.43541929	0.1621142	183.0258	150.93498	40.974545	84.314148	116.40497	43.339603	1.874	-1.878	1.874	-1.878	0.1755603	0.14909478	0.68461823	0.56458074	0.15326758	0.31538177	0.43541929	0.1621142	183.0258	150.93498	40.974545	84.314148	116.40497	43.339603	0.1755603	0.14909478	15.39	6.6352043	3.9861591	11.000442	4.6460023	2.7463655	2.6898987	37.254311	20.385691	6.9305673	3	0	0	2	9	40.700764	0	0	11.365152	151.25847	50.039154	0	0.50199997	39.145817	15.347524	47.724434	0	3.185575	68.97995	0	70.572739	17.643185	26.618963	7.0427399	71.586647	0	39.145817	6.37115	2.7567475	70.572739	32.990707	65.794373	78.510002	0.77603334	267.33994	334.09003	0.80199999	4.9484425	-148.49684	-890.77399	-45.931252	-8.3270998	8.3270998	-0.95005	55.68655	16.82295	-13.070227	23.42898	0.001128101	-8.3599491	1.1000017	2.3209724	0.64552677	12.012519	36.499207	5.0815101	-148.88531	-885.01978	-60.805611	-8.6262503	8.6262503	-0.97363001	0.14003348	3522.9763	3.6862342	3.7823932	-134.7869	-867.33417	-76.164932	-8.57691	8.57691	-1.14652	475.18704	286.1218	189.06525	327.77942	147.40762	536.19226	355.06454	97.056541	181.1277	0.60212457	0.39787543	0.68979031	0.31020969	1.1283815	0.74721009	270.44815	1.0915703	0.087524958	3.669261	1.2118769	1.0855368	237.51562
0	O=C1Nc2cc(NC(=O)C)c(cc2CC1)CCC(=O)OC	245	11	0.45454547	0.83333331	6	3.1832304	8.5020142	952	30	6	39	62.468678	1.601761	18	8	0.2	6	40	3	8	0.2	31	0	12.116121	9.4831276	6.7936592	4.5689139	1	290.319	21	0	15	0	0	0	2	4	0	0	22	15.405413	10.284093	9.9904022	5.5100031	0	0.46827638	5.4594316	104	1.9586886	1.9275534	-1.9275534	0.13603747	0.16915724	121.46631	21.326929	0	17.238026	25.899061	14.708499	0	34.074608	12.254904	0	0	0	40.700764	2.7775381	0.71049464	0.30920589	0.14969462	0.28950536	0.69079411	0.13981074	206.36078	89.807816	43.478302	84.085861	200.63882	40.607563	1.927	-1.927	1.927	-1.927	0.13596264	0.16917488	0.71049464	0.30920589	0.14969462	0.28950536	0.69079411	0.13981074	206.36078	89.807816	43.478302	84.085861	200.63882	40.607563	0.13596264	0.16917488	17.355371	8.0222225	5	13.397159	6.1063085	3.7649636	3.8955801	43.810272	25.787725	7.8080196	3	0	0	2	10	40.700764	0	0	11.365152	164.33493	56.510418	0	1.63524	0	54.284534	82.58654	0	6.37115	73.120682	0	35.286369	37.736813	38.839512	7.80334	82.58654	0	0	6.37115	41.534996	110.75999	18.263031	68.709885	84.5	0.76077694	290.44666	381.60858	0.54500002	2.0060909	-167.60252	-1091.3992	-149.22601	-8.7330999	8.7330999	-0.15374	53.570602	10.687759	-7.0774584	30.685509	0.4899956	-7.7597141	0.82489246	3.5261595	0.3225244	7.356287	37.762966	1.9686679	-168.10776	-1078.5212	-144.84996	-8.9523602	8.9523602	-0.40327001	0.23063761	4291.9434	3.8449373	1.6198854	-154.16356	-1069.0742	-156.04402	-8.7535295	8.7535295	-0.26727	541.20813	402.01016	139.19794	412.56033	128.64777	774.67358	268.23444	262.81223	506.43915	0.74280143	0.25719854	0.76229519	0.23770481	1.4313784	0.49562162	311.98663	1.0570868	0.044987906	3.3766086	2.2247517	0.71619058	274.64062
0	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c(c1)C=CC1=[N+](Cc2ccccc2)c2ccccc2C1(C)C	245	13	0.46153846	0.85714287	7	3.5341501	9.8323402	3078	58	18	54	86.064323	1.5937839	21	8	0.14035088	18	57	4	9	0.15789473	35	0	18.095543	14.71266	10.302047	8.156971	0	443.45898	33	0	25	0	0	0	3	5	0	0	36	23.750347	17.018297	15.696414	11.068082	0	0.3512581	6.1699252	178	1.4950579	2.7242379	-2.7242379	0.10207595	0.30247715	66.774109	75.760986	8.5307722	19.891876	6.6995511	13.399102	0	51.958797	106.49775	0	0	0	67.862099	13.566921	0.76440525	0.55665398	0.18895587	0.23559476	0.44334599	0.046638887	329.41431	239.88556	81.429016	101.52767	191.0564	20.098654	2.723	-2.724	2.723	-2.724	0.10209328	0.30249631	0.76440525	0.55665398	0.18895587	0.23559476	0.44334599	0.046638887	329.41431	239.88556	81.429016	101.52767	191.0564	20.098654	0.10209328	0.30249631	26.074074	10.947668	5.5555553	18.335207	7.6068916	3.8267026	4.2264829	65.312653	28.407347	12.185318	0	1	1	0	22	13.566921	13.566921	0	0	299.30853	103.11882	0	6.2030001	0	18.827072	42.683342	101.87002	9.5567245	0	0	211.71822	17.643185	93.361847	12.36637	58.75367	0	101.87002	9.5567245	8.2702427	230.15779	20.399931	66.652031	117.71	0.76867974	430.94196	576.90991	6.9330001	14.532474	-247.31992	-2022.3912	101.75917	-8.7533398	8.7533398	-2.29808	124.99637	28.297049	-4.0771618	66.074982	0.54905266	-44.868484	-0.64915985	9.6560221	2.1285126	21.068426	70.152145	0							6.0710721	9184.5557	4.5509529	14.429673	-226.92584	-1989.6115	48.69421	-8.7321501	8.7321501	-2.4639399	690.14343	351.37662	338.76678	499.28668	190.85672	956.79852	922.80072	12.60983	33.997799	0.50913566	0.49086434	0.72345352	0.27654648	1.3863764	1.3371145	452.97446	1.0770103	0.10475028	3.619772	2.4673579	1.1715446	411.75
0	ClC(=Cc1ccc(cc1)C=C(Cl)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	245	19	0.47368422	0.89999998	10	4.0457253	10.013466	4746	59	18	48	92.951157	1.9364824	12	8	0.16	18	50	6	10	0.2	26	0	19.250832	11.928204	10.44105	6.9521356	0	531.26398	36	0	22	2	0	0	4	8	0	0	38	26.568186	14.258784	16.972141	9.8653059	0	0.32203031	6.2479277	184	1.4621547	2.6465592	-2.6465592	0.10807707	0.09760873	24.509808	105.26315	0	0	0	26.798204	0	53.436695	108.18351	0	0	0	135.7242	0	0.64195454	0.65506542	0.29900759	0.35804543	0.34493455	0.059037864	291.39316	297.34439	135.7242	162.5224	156.57117	26.798204	2.648	-2.6440001	2.648	-2.6440001	0.10800605	0.097579427	0.64195454	0.65506542	0.29900759	0.35804543	0.34493455	0.059037864	291.39316	297.34439	135.7242	162.5224	156.57117	26.798204	0.10800605	0.097579427	30.540167	13.875172	8.25	22.738615	10.237705	6.0486979	6.4664235	61.897514	18.982485	12.563313	0	0	0	0	24	0	0	0	0	282.85162	162.5224	0	6.7932	0	28.342464	0	203.74004	12.7423	0	0	183.43306	35.286369	89.32428	13.33916	28.342464	0	203.74004	12.7423	18.028204	176.43184	35.286369	78.297287	183.28	0.92837578	453.91556	572.25098	8.2659998	0.41207039	-308.09863	-2186.749	126.93551	-10.08936	10.08936	-2.0184901	113.96434	13.410506	-16.629122	54.81929	0.059001636	-14.510645	2.9099603	5.8860869	0.6401208	36.879498	71.44841	0.97340536	-306.98767	-2156.8103	159.86426	-10.06946	10.06946	-2.16944	0.10466021	20782.646	6.2545381	0.47244152	-277.92825	-2138.5327	74.79879	-10.16453	10.16453	-2.0420401	742.1994	279.74203	462.45734	436.29581	305.90356	740.7569	1222.7372	182.7153	481.98029	0.37690955	0.62309045	0.58784181	0.41215819	0.99805647	1.6474512	472.40683	1.2732987	0.013158924	5.8605375	1.5595055	0.67227602	417.23438
0	FC(F)(F)c1[nH0][nH0]2c([nH0]1)NC(C(C#N)=C2N)c1ccccc1OC	245.5	10	0.5	1	5	3.1507013	8.9062386	1237	42	11	35	67.903526	1.9401008	11	6	0.16216215	11	37	1	6	0.16216215	24	1	12.295097	7.8867512	6.7030106	3.1547005	0	336.27698	24	0	14	0	3	0	6	1	0	0	26	17.482763	9.0769854	11.362721	4.3467531	0	0.43739632	5.7004399	130	1.794235	2.2859414	-2.2859414	0.19863608	0.15205044	27.206198	68.235611	37.0476	0	15.681574	11.190562	9.0455017	12.254904	36.764713	9.4210396	59.150974	0.13689101	6.6511192	2.503756	0.8468985	0.42969015	0.031466532	0.15310149	0.57030988	0.12163495	250.08104	126.88339	9.2917662	45.209404	168.40706	35.917641	2.2850001	-2.2839999	2.2850001	-2.2839999	0.19868709	0.15236427	0.8468985	0.42969015	0.031466532	0.15310149	0.57030988	0.12163495	250.08104	126.88339	9.2917662	45.209404	168.40706	35.917641	0.19868709	0.15236427	18.781065	7.3188691	3.6183696	13.43061	5.1510506	2.5174904	2.8825729	41.047722	21.510277	7.8218827	3	0	0	2	13	32.846104	0	0	23.425066	175.07996	49.024975	0	2.530184	43.897076	53.235859	0	47.661102	5.513495	38.569443	7.7595162	72.900658	3.9819686	52.022861	7.76261	0	122.16469	7.7595162	34.526215	55.134953	70.572739	0	35.383869	101.78	0.88809061	295.29044	378.65167	0.98676002	4.7282209	-214.99289	-1372.9886	-14.48021	-9.0580597	9.0580597	-0.86553001	56.196007	17.546377	0.99540037	34.690041	0.026765795	-3.4482608	-0.57977253	5.4758682	0.89842558	-0.96327108	33.694641	5.4970984	-214.52341	-1369.3988	-62.408161	-9.4727097	9.4727097	-1.07906	0.67395031	4386.8447	3.6118321	5.0894761	-191.40785	-1327.2561	-53.97337	-9.2947998	9.2947998	-1.36659	521.94812	269.13831	252.80983	488.41254	33.53561	614.98102	577.41766	16.328463	37.563347	0.51564187	0.48435816	0.93574917	0.064250849	1.1782416	1.106274	313.76328	1.2206753	0.24499515	2.9539752	1.6437877	1.4621288	275.48438
0	O=C1C(C)C2CC(OC(=O)C)C3C1(C2O)C(O)CC1C(C)(C)CCC(OC(=O)C)C31C	245.8	9	0.44444445	0.80000001	5	2.9800401	9.703105	2066	72	0	67	90.620094	1.3525387	36	12	0.17142858	0	70	3	12	0.17142858	67	0	19.382898	16.447229	11.539969	9.5315466	1	436.54498	31	0	24	0	0	0	0	7	0	0	34	23.093494	16.679279	14.289325	9.7695799	0	0.36875206	6.0874629	182	1.9245679	2.6332018	-2.6332018	0.098478064	0.14837749	165.45694	36.681259	8.458519	0	20.648346	29.416998	0	34.805252	74.990707	0	0	0	40.700764	20.542593	0.74216276	0.39619821	0.14186509	0.25783727	0.60380179	0.11597217	320.39267	171.03932	61.243355	111.3087	260.66205	50.065342	2.6359999	-2.6329999	2.6359999	-2.6329999	0.098254934	0.14849982	0.74216276	0.39619821	0.14186509	0.25783727	0.60380179	0.11597217	320.39267	171.03932	61.243355	111.3087	260.66205	50.065342	0.098254934	0.14849982	24.134949	7.7654662	3.1800973	22.049292	7.0722227	2.8895795	5.030242	71.858551	46.061451	11.269146	5	0	0	2	21	40.700764	0	0	0	282.35291	42.88303	27.133842	2.2591	50.770454	21.178539	119.46102	0	17.643185	0	0	0	75.473625	199.95609	11.05516	93.586426	50.770454	17.643185	25.874598	0	75.473625	21.178539	199.95609	110.13	0.74430233	431.70139	586.51569	2.0829999	4.4689484	-251.90628	-2470.9526	-214.48029	-6.2855601	6.2855601	-2.29601	307.90259	158.15253	-5.2528043	86.698654	0.17335045	-3.9861772	2.6493778	27.269373	1.6742511	33.120468	91.919228	0							0.70840228	5244.1855	3.4659679	3.3298016	-236.40599	-2429.5654	-204.06055	-6.6821899	6.6821899	-2.2377501	601.71179	437.4451	164.26669	461.12238	140.58945	1153.1053	432.51419	273.17841	720.59113	0.72700107	0.27299896	0.76635087	0.23364913	1.9163748	0.71880627	437.32184	1.0410194	0.37559903	2.6809547	2.1850407	1.6430535	419.34375
0	S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)c1c[nH0]ccc1	245.8	13	0.46153846	0.85714287	7	3.4382286	8.7207508	1263	35	17	33	62.43298	1.8919085	10	3	0.083333336	17	36	1	3	0.083333336	18	0	12.473462	7.6961522	7.6354008	3.6040592	0	326.34	23	0	14	0	0	0	6	2	0	1	26	15.811191	9.1209555	11.220346	5.1161566	0	0.46357921	5.7004399	126	1.3270651	1.7332629	-1.7332629	0.15643524	0.15148108	60.210178	42.416508	13.741035	11.190562	13.166624	6.6995511	0	51.228157	19.760618	18.842079	0	3.8753545	39.613625	0	0.77433145	0.47487995	0.15490602	0.22566853	0.52512008	0.07076253	217.38913	133.31982	43.488979	63.355156	147.42445	19.866175	1.735	-1.734	1.735	-1.734	0.15619597	0.15167244	0.77433145	0.47487995	0.15490602	0.22566853	0.52512008	0.07076253	217.38913	133.31982	43.488979	63.355156	147.42445	19.866175	0.15619597	0.15167244	16.467455	7.0869246	3.3833141	12.044794	5.1038265	2.4080048	2.672806	42.41193	18.42807	8.4462624	3	0	0	1	13	24.524654	0	0	9.4210396	172.33133	64.987785	0	2.4638	0	76.861961	0	50.935009	3.185575	0.69307917	0	145.80132	2.3471277	34.976288	8.4420099	7.0856161	51.888115	51.628086	5.5327024	26.158472	140.28783	0	32.21954	101.45	0.86329156	280.74429	378.01828	2.312	5.8865619	-173.4075	-1124.3167	199.82043	-8.9832602	8.9832602	-1.62853	61.991848	12.501925	0.48691711	38.707638	0.01033213	-4.1086488	-0.31212732	5.546864	0.67010421	5.5372176	38.220718	5.9015918	-175.21045	-1123.9218	150.88251	-9.4806204	9.4806204	-1.6322401	1.2342054	5070.0938	3.9416027	6.1563225	-154.06073	-1089.5151	157.34259	-9.4267597	9.4267597	-1.76836	521.58673	273.34848	248.23824	405.61707	115.96967	474.25961	430.4451	25.110247	43.814514	0.52407104	0.47592899	0.77765983	0.22234014	0.90926319	0.82526088	307.63403	1.1864213	0.090864554	3.5486758	1.6517662	1.0697039	275.0625
0	s1cccc1C1=Nc2[nH0]([nH0]c(N)c2N=Nc2cccc([N+](=O)[O-])c2)C(=C1)C(F)(F)F	246	13	0.46153846	0.85714287	7	3.54338	9.5344639	2461	48	16	40	83.764603	2.094115	10	6	0.13953489	16	43	4	7	0.1627907	23	0	15.554569	9.1188021	9.0831633	4.3540592	0	433.37399	30	0	17	0	3	0	7	2	0	1	33	21.465891	10.775657	14.236202	6.1464133	0	0.37824166	6.044394	164	1.4348501	2.5613439	-2.5613439	0.16959988	0.1106621	28.775194	47.28484	23.937576	48.841293	0	6.6995511	9.0455017	28.694408	36.764713	33.073044	45.146946	5.6825762	40.582169	0	0.8250919	0.53576577	0.1304968	0.17490813	0.46423426	0.044411335	292.51801	189.94386	46.264744	62.009796	164.58395	15.745053	2.562	-2.559	2.562	-2.559	0.1693989	0.11059008	0.8250919	0.53576577	0.1304968	0.17490813	0.46423426	0.044411335	292.51801	189.94386	46.264744	62.009796	164.58395	15.745053	0.1693989	0.11059008	23.168043	9.469388	5.1679688	16.576744	6.6909623	3.6192942	3.6971457	50.462929	22.037069	10.129152	4	0	0	1	15	33.945694	0	0	17.742489	201.18867	89.809929	0	5.388	32.897186	36.041458	0	50.935009	1.3584013	50.111546	0	142.07504	0	89.084114	10.47558	7.0856161	113.43147	58.694523	1.3584013	15.682831	172.21548	2.7567475	31.277687	126.74	0.93668669	354.5278	462.66696	4.1287599	7.0493979	-262.16653	-1748.299	72.500771	-9.0407	9.0407	-1.75929	66.934944	17.079277	0.067800276	41.620777	0.030269759	-6.9913206	0.024709942	4.2129478	0.9947139	3.9669592	41.552979	7.8232512	-263.18771	-1749.8787	33.248669	-9.2978001	9.2978001	-1.94836	1.2123114	9724.7852	4.7370567	6.6918616	-233.82169	-1691.457	21.46677	-9.0660105	9.0660105	-1.96975	640.91418	316.00546	324.90869	536.7027	104.21143	809.60596	831.44135	8.9032383	21.835371	0.49305427	0.50694573	0.83740187	0.16259812	1.2632051	1.2972741	377.51974	1.2856781	0.05751403	3.9652841	2.5072188	0.95095772	337.07812
0	FC(F)(F)C=1[nH0]2[nH0]c(N)c(N=Nc3ccc4ccccc4c3)c2N=C(C)C=1	246	13	0.46153846	0.85714287	7	3.5123618	9.2052202	1901	45	15	40	69.448097	1.7362024	13	5	0.11627907	16	43	3	6	0.13953489	24	0	14.066113	10.118802	7.963604	5.1427345	0	370.33798	27	0	18	0	3	0	6	0	0	0	30	19.181435	11.775657	12.825519	7.1320119	0	0.41024774	5.9068904	150	1.3644747	2.0655935	-2.0655935	0.2102996	0.13722143	19.495708	40.822639	23.937576	29.080677	0	0	9.0455017	59.92947	61.274521	18.842079	45.146946	5.6825762	6.6511192	0	0.93317097	0.6174469	0.038553786	0.066829033	0.3825531	0.028275251	298.5296	197.5267	12.333695	21.379198	122.3821	9.0455017	2.0639999	-2.063	2.0639999	-2.063	0.21027131	0.13717887	0.93317097	0.6174469	0.038553786	0.066829033	0.3825531	0.028275251	298.5296	197.5267	12.333695	21.379198	122.3821	9.0455017	0.21027131	0.13717887	20.280001	8.0246916	4.3022122	13.914362	5.4190016	2.8709943	2.7926648	48.619308	21.780691	9.2887363	4	0	0	1	15	33.945694	0	0	17.742489	205.0649	49.179329	0	5.5430999	32.897186	28.955841	0	0	0	50.111546	0	149.04816	0	88.375687	9.7860403	0	113.43147	7.7595162	0	18.072012	174.04266	2.7567475	33.326015	80.919998	0.8401283	319.90881	440.81122	4.2237601	1.7051105	-224.48404	-1464.6584	46.91396	-8.5490599	8.5490599	-1.34501	67.393364	11.4248	3.101063	48.383286	0.030463187	-2.8055224	-0.96127659	5.0377545	1.0563138	3.478339	45.282219	2.8299487	-223.93259	-1464.7931	-3.7755799	-8.5633602	8.5633602	-1.59837	0.57450902	8086.0767	4.6727204	2.16255	-200.55119	-1418.0432	2.53988	-8.6692696	8.6692696	-1.59001	601.5097	306.50357	295.00616	575.19775	26.311995	632.62335	608.59772	11.497418	24.025679	0.50955713	0.49044287	0.95625675	0.043743256	1.051726	1.0117836	350.63281	1.1580979	0.063856691	4.461596	1.8093613	1.12744	319.78125
0	Nc1[nH0][nH0]2c(N=C(C)C=C2C)c1N=Nc1c[nH0]ccc1	246	10	0.5	1	5	3.151515	8.3399954	826	30	11	33	50.602089	1.5333966	13	5	0.14285715	11	35	3	6	0.17142858	21	0	11.147383	7.8867512	6.0916877	3.3213673	0	267.29599	20	0	13	0	0	0	7	0	0	0	22	14.112519	8.9996357	9.6478672	4.4543605	0	0.49991596	5.4594316	106	1.577994	1.5688089	-1.5688089	0.1179505	0.18067445	55.737335	38.072845	23.937576	29.080677	0	0	0	74.260063	0	18.842079	9.4210396	5.6825762	12.333695	0	0.93261617	0.45083743	0.067383826	0.067383826	0.54916257	0	249.35162	120.53946	18.016272	18.016272	146.82843	0	1.566	-1.568	1.566	-1.568	0.11813538	0.1804847	0.93261617	0.45083743	0.067383826	0.067383826	0.54916257	0	249.35162	120.53946	18.016272	18.016272	146.82843	0	0.11813538	0.1804847	14.917356	6.405827	3.2766211	9.9317951	4.1642365	2.0929365	2.0679173	39.24831	19.491692	7.3516335	5	0	0	1	7	39.628269	0	0	17.742489	146.8414	49.179329	0	3.2425001	32.897186	37.981853	0	0	0	50.111546	0	90.115013	0	76.821365	7.7768402	0	85.336655	0	0	12.926083	120.25546	2.7567475	66.652031	93.809998	0.76306689	267.36789	350.29169	1.095	5.7918448	-142.57425	-903.87976	179.21196	-8.40763	8.40763	-0.95204997	50.2883	10.997717	1.4004388	32.497513	0.027612211	-2.1917908	-0.73216033	3.29826	0.70218027	4.1993589	31.097075	5.5794759	-142.84215	-905.57983	120.68165	-8.7562504	8.7562504	-1.10633	0.44276229	3606.0032	3.6729653	5.4219379	-124.60227	-875.79218	134.70753	-8.6017599	8.6017599	-1.06897	512.1524	352.48737	159.66504	472.55966	39.592743	551.99518	250.35477	192.82233	301.64044	0.68824703	0.31175297	0.92269343	0.077306569	1.0777948	0.48882866	288.32196	1.0438064	0.020643363	3.6691978	2.0309968	0.52718294	256.07812
0	Clc1ccc(Cl)c(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)c1	246	11	0.45454547	0.83333331	6	3.3157701	8.7513514	1234	36	15	34	57.310349	1.6855985	11	5	0.1388889	16	36	1	6	0.16666667	18	1	13.598093	9.0414515	7.4617386	4.0653839	0	344.20499	23	0	16	2	0	0	5	0	0	0	25	16.396976	10.698306	11.096556	5.857738	0	0.45137304	5.643856	120	1.5555036	1.5594267	-1.5594267	0.12616198	0.20833138	40.554592	54.476101	20.299505	26.509127	0	0	0	61.274521	83.673698	0	31.038883	5.6825762	0	0	0.98243457	0.56155986	0.017565433	0.017565433	0.43844011	0	317.82645	181.66968	5.6825762	5.6825762	141.83932	0	1.561	-1.558	1.561	-1.558	0.12620115	0.20860077	0.98243457	0.56155986	0.017565433	0.017565433	0.43844011	0	317.82645	181.66968	5.6825762	5.6825762	141.83932	0	0.12620115	0.20860077	17.811199	7.9200001	3.9837031	13.642914	5.987494	2.9818122	3.5516026	45.354725	17.485277	9.1130171	3	0	0	1	13	32.846104	0	0	9.4210396	233.06181	37.988766	0	4.6316838	0	39.329597	0	47.661102	2.3279202	16.663008	0	134.79178	0	113.95123	9.3909702	0	66.406982	0	18.929667	31.934464	123.50229	2.7567475	111.19447	66	0.83371073	323.509	412.85901	4.244	1.1829488	-172.4893	-1093.139	174.67776	-8.5391102	8.5391102	-0.97352999	69.859657	15.074474	5.3618736	46.869331	0.003444917	-2.7352178	0.37647694	3.9695437	0.44728553	3.5663874	41.507458	1.4742432	-170.95944	-1087.8296	139.52113	-8.7713299	8.7713299	-1.0762	0.27018109	6335.1606	4.2901278	1.3465255	-152.03979	-1062.1583	144.07333	-8.6326303	8.6326303	-1.12561	563.4837	265.91794	297.5658	557.77521	5.7085223	415.0979	463.60751	31.647865	48.509621	0.47191769	0.52808231	0.98986924	0.010130767	0.73666352	0.82275224	329.49942	1.1025585	0.003152326	4.0988412	1.9293146	0.23013182	312.1875
0	S=C1NC(=O)C(=NNc2ccc(OC)cc2)C(=O)N1	246	12	0.5	1	6	3.2878666	8.1629601	784	27	6	29	56.853531	1.9604666	10	4	0.13333334	6	30	4	5	0.16666667	20	0	10.706104	6.309401	5.6515741	2.3213673	0	278.29199	19	0	11	0	0	0	4	3	0	1	20	13.828063	7.2925286	9.0965557	3.2996597	0	0.5023343	5.321928	94	1.7371401	2.0178921	-2.0178921	0.13956757	0.17241316	31.697208	51.482845	31.384512	25.857038	6.6995511	25.899061	0	49.019615	0	0	13.296394	0	27.133842	2.7775381	0.76433343	0.34770301	0.11276776	0.23566657	0.65229702	0.1228988	202.73761	92.227386	29.911381	62.509995	173.02022	32.598614	2.016	-2.0179999	2.016	-2.0179999	0.13988096	0.17244796	0.76433343	0.34770301	0.11276776	0.23566657	0.65229702	0.1228988	202.73761	92.227386	29.911381	62.509995	173.02022	32.598614	0.13988096	0.17244796	15.39	7.1358023	4.2314048	11.996115	5.4791098	3.2109714	3.4593699	35.733929	17.884069	7.061945	4	0	0	3	5	67.939392	0	0	20.786192	98.89241	63.427063	0	-0.234	47.021389	31.447065	47.724434	0	0	52.046875	0	70.572739	0	53.192204	7.2936101	47.724434	27.662895	36.0215	5.2434282	20.644976	70.572739	13.558836	80.575897	123.91	0.86374187	265.24762	322.19348	0.002	6.4338636	-152.96193	-876.04688	-10.60321	-9.0064001	9.0064001	-1.44017	58.589565	18.110401	-1.8522267	32.513638	0.000107766	-4.2206511	0.71560693	1.8221083	1.3717197	5.4277029	34.365864	5.7570944	-154.80597	-875.20679	-26.06822	-9.0177202	9.0177202	-1.38088	0.91783184	4733.0605	4.1240191	8.1110888	-137.52225	-852.50854	-18.755251	-9.0671701	9.0671701	-1.7331899	492.2135	346.44531	145.76819	376.43512	115.77838	698.43378	294.16019	200.67714	404.27356	0.7038517	0.29614827	0.76478016	0.23521984	1.4189651	0.59762722	270.81647	1.1512306	0.003476062	4.0330119	1.3684092	0.23777887	241.73438
0	O=C1c2cc3c([nH]c(c4ccccc4)c3OC(=O)C)cc2[N+]([O-])=C1c1ccccc1	246	14	0.5	1	7	3.4990916	9.5355234	2344	53	21	46	70.044746	1.522712	16	5	0.1	22	50	3	5	0.1	25	0	16.00841	13.428204	9.4223518	7.4760675	1	396.40198	30	0	24	0	0	0	2	4	0	0	34	20.827698	15.836134	14.541714	10.510003	0	0.38632196	6.0874629	168	1.3382883	2.5318081	-2.5318081	0.10498767	0.21693324	48.21582	66.792274	10.667059	8.6190128	6.6995511	29.86657	0	36.764713	98.03923	0	0	0	29.637598	17.102415	0.76360631	0.51515824	0.13263181	0.23639368	0.48484173	0.10376187	269.09811	181.54396	46.740013	83.306137	170.86029	36.56612	2.5339999	-2.533	2.5339999	-2.533	0.10497238	0.21673904	0.76360631	0.51515824	0.13263181	0.23639368	0.48484173	0.10376187	269.09811	181.54396	46.740013	83.306137	170.86029	36.56612	0.10497238	0.21673904	21.82526	9.0944004	4.0833335	14.613809	5.9976263	2.6639984	2.9216053	58.316689	23.601313	11.18214	3	0	0	1	17	44.099365	0	0	5.6825762	227.94455	60.927498	0	4.5876002	10.999887	20.236408	40.647747	26.836138	30.233366	0	0	222.37764	0	41.326191	11.32126	51.771019	10.999887	43.62167	11.614578	13.416171	211.71822	16.189823	33.326015	87.910004	0.76384413	352.40424	518.95667	5.3049998	6.7714734	-216.08022	-1626.4093	53.597912	-8.6018	8.6018	-1.61412	94.233513	28.456194	-3.8744383	49.093727	0.048236195	-5.1317964	-0.081158735	4.5239339	0.35625613	12.192578	52.968166	6.4337764	-216.48491	-1611.2418	22.5427	-8.5724096	8.5724096	-1.55223	0.62527943	8924.999	4.7449994	7.3164172	-198.83783	-1596.9574	2.2137899	-8.7280502	8.7280502	-1.63258	645.71716	375.43854	270.27863	512.60852	133.10864	951.36127	684.61578	105.15991	266.74548	0.58142877	0.41857123	0.79385918	0.20614079	1.4733405	1.0602409	398.17923	1.100257	0.042147104	4.880106	1.6176405	1.001874	360.28125
0	Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1ccc(Cl)cc1Cl)C#N	246	15	0.46666667	0.875	8	3.6133261	8.9667997	1691	36	17	34	62.202656	1.8294898	9	5	0.1388889	17	36	1	6	0.16666667	17	1	15.586868	9.1188021	8.9864292	4.5980763	0	407.71201	25	0	17	3	0	0	4	0	0	1	27	17.81119	10.982763	12.062881	6.5824828	0	0.42433795	5.7548876	128	1.4415859	1.435998	-1.435998	0.12620704	0.17879745	9.0394926	60.717548	20.299505	35.079182	0	0	0	63.483059	127.48661	0	31.038883	0	5.6825762	0	0.98389417	0.64533389	0.016105849	0.016105849	0.35466611	0	347.14429	227.69113	5.6825762	5.6825762	125.13573	0	1.434	-1.4349999	1.434	-1.4349999	0.12622036	0.17909408	0.98389417	0.63907433	0.016105849	0.016105849	0.36092567	0	347.14429	225.48259	5.6825762	5.6825762	127.34427	0	0.12622036	0.17909408	19.753086	9.2739229	5.2584882	17.010342	7.9338365	4.4764981	5.3982906	49.761135	16.018864	10.426975	3	0	0	1	17	32.846104	0	0	9.4210396	273.01776	28.774267	0	6.1889839	0	37.430504	0	47.661102	0.92957383	16.663008	0	155.76244	0	151.48036	10.58147	0	64.507896	0	17.531321	37.089119	139.3183	2.7567475	148.72362	61.07	0.90237218	352.82687	451.82242	5.598	4.2558756	-192.5481	-1180.0054	182.04184	-8.7227602	8.7227602	-1.28845	65.315308	12.935066	0.92332166	44.40416	0.00072945	-2.9261191	0.6564191	3.5298147	0.54425079	3.7891171	43.480839	3.928463	-191.58801	-1175.0186	131.9776	-9.13941	9.13941	-1.52841	0.83477062	12030.876	5.4321518	3.3001022	-170.59364	-1144.2749	152.91559	-8.8717899	8.8717899	-1.6107399	624.97717	234.37029	384.74557	621.00104	3.9761536	336.08698	552.10992	150.37529	216.02292	0.37500617	0.61561543	0.99363792	0.006362078	0.53775883	0.88340813	370.02997	1.1700102	0.000185247	4.909205	1.6173393	0.066816956	348.46875
0	O=C1C(=C)C2(O)CC(OC(=O)C)C3C11C2OC(OC1CC1C(C)(C)CCC(OC(=O)C)C31C)(C)C	246.2	10	0.5	1	5	3.0674496	10.058161	2780	84	0	73	100.05399	1.3706025	38	12	0.15584415	0	77	4	13	0.16883117	73	0	21.804586	18.499636	12.681673	10.086388	1	490.59299	35	0	27	0	0	0	0	8	0	0	39	25.930357	19.101931	16.014215	10.625568	0	0.34185782	6.2854023	214	1.7682217	2.9478886	-2.9478886	0.087965541	0.12929717	180.63217	40.307102	4.9049287	9.5670633	10.324173	29.416998	0	63.599297	78.544304	0	0	0	40.700764	17.782564	0.79355031	0.4216806	0.12292111	0.20644969	0.57831943	0.083528571	377.55487	200.62692	58.483326	98.224495	275.15244	39.741173	2.9489999	-2.95	2.9489999	-2.95	0.087826379	0.12915254	0.79355031	0.4216806	0.12292111	0.20644969	0.57831943	0.083528571	377.55487	200.62692	58.483326	98.224495	275.15244	39.741173	0.087826379	0.12915254	26.60092	8.0073528	3.4129987	23.994265	7.1999826	3.0618868	4.9359508	79.274132	52.079865	12.519114	6	0	0	1	24	45.708275	0	0	0	340.06982	42.88303	13.566921	3.0924001	25.385227	21.178539	141.4608	0	8.8215923	3.185575	0	0	75.473625	265.3829	12.37988	115.5862	25.385227	8.8215923	29.060171	0	75.473625	21.178539	265.3829	108.36	0.7515142	475.77936	652.80603	3.766	5.1801963	-283.46127	-2994.6001	-145.41798	-9.4801197	9.4801197	-0.01654	310.81543	151.12312	-10.193424	85.467415	0.04984922	-4.8900981	-0.37388405	34.86367	0.381421	39.687805	95.660324	5.472713	-284.36386	-2925.8032	-48.521	-9.8399696	9.8399696	-0.072389998	0.97899467	6372.8208	3.6041694	5.3716078	-265.73938	-2947.0576	-156.43433	-9.9404097	9.9404097	-0.00155	658.51685	467.85654	190.66029	544.64154	113.87531	1379.7089	562.44788	277.19623	817.26105	0.71047014	0.28952989	0.82707304	0.17292695	2.0951765	0.85411316	488.00775	1.0552515	0.4204919	2.6890984	2.4118669	1.7437551	464.90625
0	O(C1=NC(=Nc2[nH0]c3ccccc3[nH0]21)c1ccccc1)c1ccccc1	246.5	11	0.45454547	0.83333331	6	3.2367067	9.139905	1573	42	21	40	59.335487	1.4833872	14	3	0.06818182	22	44	2	3	0.06818182	20	0	13.780006	11.582904	8.3194265	5.8987174	0	338.37	26	0	21	0	0	0	4	1	0	0	30	17.346724	13.940947	12.882143	8.6161566	0	0.43230852	5.9068904	144	1.331548	1.8232127	-1.8232127	0.14420982	0.15167862	2.2085397	81.573029	0	11.190562	15.681574	17.440542	0	49.019615	122.54904	0	11.365152	5.6825762	2.503756	0	0.87059337	0.59872031	0.025645249	0.1294066	0.40127969	0.10376135	277.90594	191.12013	8.1863317	41.308449	128.09424	33.122116	1.824	-1.824	1.824	-1.824	0.1441886	0.15186404	0.87059337	0.59872031	0.025645249	0.1294066	0.40127969	0.10376135	277.90594	191.12013	8.1863317	41.308449	128.09424	33.122116	0.1441886	0.15186404	18.055555	8.1632652	3.8058028	11.699816	5.188798	2.38585	2.3349221	51.497101	23.160898	10.010234	3	0	0	0	15	17.047728	0	0	0	223.52747	68.674057	0	4.4113002	10.999887	25.398315	0	0	3.185575	33.57106	0	251.29286	0	7.1425209	10.2275	0	63.255569	0	8.4290028	6.187367	247.00458	6.7136936	0	51.77	0.73362041	319.21439	461.23306	5.3889999	4.9733973	-174.52251	-1284.7729	167.17091	-8.6476002	8.6476002	-1.03864	77.303764	16.489286	-7.5171919	50.708702	0.015766516	-1.3447976	0.66688132	4.290338	0.2003831	5.1327858	58.225895	5.0826473	-174.77835	-1280.5183	98.484627	-8.5788298	8.5788298	-0.99835998	0.29075396	4961.8379	3.8293526	4.7419295	-157.98314	-1253.6829	112.92252	-8.7798004	8.7798004	-1.14538	590.57733	326.29422	264.28314	547.05646	43.520882	595.16064	482.05246	62.01107	113.10819	0.55250037	0.44749963	0.92630792	0.073692098	1.0077606	0.8162393	349.0672	1.0088832	0.052263569	3.3974593	2.658952	0.77670085	335.39062
0	Oc1c(N=Nc2cc(cc(c2O)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C	246.5	11	0.45454547	0.83333331	6	3.4303942	9.7408943	2844	55	12	74	94.416283	1.2758957	42	20	0.26666668	12	75	1	21	0.28	62	0	22.098255	20.309401	11.403829	10.309402	0	438.65598	32	0	28	0	0	0	2	2	0	0	33	24.861443	21.447229	14.225217	11.75402	0	0.3448742	6.044394	174	2.2089505	1.984423	-1.984423	0.10956036	0.18009189	153.55389	17.061544	30.316141	0	20.648346	0	0	33.343967	249.48193	18.842079	0	0	0	15.535081	0.93284231	0.58873993	0.02883365	0.067157701	0.41126007	0.038324047	502.59958	317.20306	15.535081	36.183426	221.57993	20.648346	1.988	-1.984	1.988	-1.984	0.10915493	0.17993952	0.93284231	0.58873993	0.02883365	0.067157701	0.41126007	0.038324047	502.59958	317.20306	15.535081	36.183426	221.57993	20.648346	0.10915493	0.17993952	28.23875	9.5679016	7.0142436	23.405859	7.8798528	5.7507205	5.7635851	81.08931	47.234695	13.215719	4	0	0	2	24	18.842079	0	0	0	424.96954	30.316141	27.133842	8.7032003	50.770454	0	0	0	12.7423	33.326015	0	70.572739	0	415.91254	13.51896	0	84.096466	0	23.229156	5.513495	70.572739	0	399.91217	65.18	0.64914083	538.78302	675.74854	9.4320002	1.5946962	-226.26862	-2166.0332	-46.973881	-8.8452396	8.8452396	0.026590001	121.17925	8.7354813	-0.57265288	81.789108	0.00858427	9.8093033	1.3343877	15.215277	0.71739298	14.096412	82.361763	1.5179647	-226.92334	-2143.4399	-15.96492	-8.9592695	8.9592695	-0.21907	0.58582473	9694.292	4.7010627	1.4609114	-211.51707	-2136.6982	-67.68792	-8.9545898	8.9545898	-0.16060001	797.05145	561.41901	235.63245	771.97888	25.072594	1116.101	467.49478	325.78656	648.6062	0.70436984	0.29563016	0.96854329	0.031456679	1.4002873	0.58653021	533.74683	0.90889615	0.066610932	4.4933629	2.7560821	1.1596962	482.625
0	[O-][N+](=Nc1ccc(N)cc1)c1ccc(N=Nc2ccc(N)cc2)cc1	246.5	17	0.47058824	0.8888889	9	3.7998519	8.9320459	1862	34	18	41	65.091209	1.5875905	16	6	0.13953489	18	43	2	8	0.18604651	23	0	13.280006	9.9282036	7.5184531	5.4641018	0	332.367	25	0	18	0	0	0	6	1	0	0	27	17.648054	11.949383	12.097357	7.8989797	0	0.42433795	5.7548876	126	1.3022021	1.7515894	-1.7515894	0.13522403	0.17256033	44.608463	64.583733	34.476051	0	6.6995511	0	0	98.03923	27.07362	18.842079	26.386564	0	0	13.302238	0.94011647	0.54981256	0.039825689	0.059883531	0.45018744	0.020057844	314.00974	183.64374	13.302238	20.001789	150.3678	6.6995511	1.748	-1.75	1.748	-1.75	0.13558352	0.17257144	0.94011647	0.54981256	0.039825689	0.059883531	0.45018744	0.020057844	314.00974	183.64374	13.302238	20.001789	150.3678	6.6995511	0.13558352	0.17257144	19.753086	9.7962961	6.2823148	13.271229	6.4623647	4.0875301	3.4305406	49.750687	19.109312	9.5021057	4	0	0	2	12	45.228642	0	0	35.484978	189.70193	42.76112	0	5.1921	65.794373	3.9240644	0	26.836138	0	49.989021	0	211.71822	0	16.540485	9.7702198	3.9240644	49.989021	26.836138	0	16.540485	277.51257	0	0	117.87	0.74748504	334.01154	444.64703	3.9389999	4.040421	-176.96614	-1162.564	187.84921	-8.4166298	8.4166298	-0.71612	90.004929	10.855331	-5.1531754	48.292816	0.035470381	-2.6811411	0.33436623	4.9254103	0.30239677	25.561535	53.445992	3.8851845	-177.24231	-1167.4393	160.99731	-8.6440601	8.6440601	-1.0513099	0.8802911	9850.2246	5.4439502	4.5531483	-157.89836	-1135.4154	152.74689	-8.3956804	8.3956804	-1.01057	627.64636	397.33649	230.30986	596.74652	30.89982	694.54419	403.04227	167.02663	291.50192	0.63305789	0.36694208	0.95076877	0.049231261	1.1065853	0.64214867	363.72525	1.0546625	0.023028368	5.811471	1.147076	0.88189656	315.14062
0	O=C(Nc1ccc(N=Nc2ccc(N=Nc3ccc(N=Nc4ccc(NC(=O)C)cc4)cc3)cc2)cc1)C	246.5	27	0.48148149	0.9285714	14	4.5104632	10.122542	6861	51	24	62	98.515137	1.5889537	24	12	0.18461539	24	65	5	15	0.23076923	36	0	20.737383	16.237604	11.635358	8.2854691	0	504.55399	38	0	28	0	0	0	8	2	0	0	41	26.744066	19.087212	18.423857	11.686673	0	0.31455502	6.3575521	190	0.99025047	2.6302512	-2.6302512	0.084453776	0.12408084	76.486771	108.44348	0	17.238026	25.899061	0	0	196.07846	0	56.526237	0	0	27.133842	0.27378201	0.89508206	0.55111891	0.053943556	0.10491797	0.44888106	0.05097441	454.77298	280.01233	27.407623	53.306686	228.06734	25.899061	2.628	-2.6240001	2.628	-2.6240001	0.084474884	0.12423781	0.89508206	0.55111891	0.053943556	0.10491797	0.44888106	0.05097441	454.77298	280.01233	27.407623	53.306686	228.06734	25.899061	0.084474884	0.12423781	30.947056	16.444445	11.428572	20.591276	10.810724	7.4501629	5.8580685	75.687035	33.432968	14.505637	8	0	0	2	18	83.66008	0	0	11.365152	311.75281	79.495468	0	8.8495998	0	46.53907	47.724434	0	0	99.978043	0	282.29095	0	88.706009	14.69034	47.724434	99.978043	0	0	58.075481	282.29095	10.517568	66.652031	132.36	0.74371862	508.07968	678.42053	6.506	1.9070902	-269.10934	-1999.1588	186.25298	-8.6453695	8.6453695	-0.80735999	103.35718	9.1473522	-10.044415	67.234596	0.06225609	-3.6716928	0.63528955	6.9002299	0.82151735	19.377451	77.279015	2.2452862	-269.56186	-1998.3915	135.08305	-8.6566896	8.6566896	-0.81927001	0.36147401	37378.176	8.6070681	2.2351708	-241.43524	-1960.5153	143.66705	-8.6533298	8.6533298	-0.76536	918.24628	548.34863	369.89761	834.07678	84.169495	1441.0603	970.61133	178.45105	470.44894	0.59716952	0.40283051	0.9083367	0.091663316	1.5693614	1.0570272	542.43872	1.0436124	0.007156604	9.0444775	1.2434093	0.76513308	483.46875
0	[S+2]([O-])([O-])([O-])c1cc([N+](=O)[O-])ccc1C#Cc1ccc([N+](=O)[O-])cc1[S+2]([O-])([O-])[O-].[nH0+]1(C)ccccc1.[nH0+]1(C)ccccc1	246.5	13	0.76923078	3.3333333	3	3.4646931	9.4511509	2170	55	24	64	120.46179	1.8822155	22	8	0.12307692	24	65	2	9	0.13846155	38	1	23.558432	15.237604	14.222213	6.8927345	0	614.612	42	0	26	0	0	0	4	10	0	2	43	31.501425	18.192024	19.590261	10.249149	0	0.28107527	6.4262648	206	0.0000000165	4.7259903	-4.7259903	0.060243148	0.09744928	73.529427	84.833015	92.465813	66.983665	0	21.768305	0	24.509808	56.126797	23.025566	0	0	67.862099	96.049568	0.69417983	0.44070172	0.26996717	0.3058202	0.55929828	0.035853017	421.47409	267.57382	163.91167	185.67998	339.58023	21.768305	4.7280002	-4.7280002	4.7280002	-4.7280002	0.060279187	0.097504228	0.69417983	0.44070172	0.26996717	0.3058202	0.55929828	0.035853017	421.47409	267.57382	163.91167	185.67998	339.58023	21.768305	0.060279187	0.097504228	38.183884	18.222221	13.900646	29.701017	14.082088	10.693845	9.9583893	78.649445	45.390553	15.301585	0	6	2	0	26	96.049568	96.049568	0	0	391.15823	104.28677	0	2.4516079	3.7981856	158.68629	16.193399	135.93117	6.37115	3.1014678	0	280.57565	0	71.307869	14.38972	162.48448	0	104.97148	40.432297	5.513495	280.57565	0	81.987778	201.82001	0.86166859	607.15405	713.28119	5.4879999	138.20522	-348.50882	-2747.0249	63.636131	-7.3364201	7.3364201	-5.11445	66.533577	22.654314	-36.282063	41.963299	0.030924642	-156.52887	3.0222743	6.7227931	12.270114	-7.8600245	78.245361	139.94145	-351.76855	-2701.1667	403.43265	-7.3429198	7.3429198	-5.3577199	30.236471	58414.988	9.7490349	139.13947	-319.25705	-2669.7461	38.639229	-7.2882199	7.2882199	-5.4314198	947.4895	591.7312	355.7583	652.29419	295.19534	2797.7051	1682.0253	235.97289	1115.6798	0.62452531	0.37547466	0.68844473	0.31155527	2.9527557	1.7752442	603.95447	1.2526724	0.016734861	10.736911	1.8329513	1.3889621	490.64062
0	BrC(Br)c1ccc2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)c2c1[N+](=O)[O-]	247	10	0.5	1	5	3.0434909	9.1630564	1397	56	12	29	59.523201	2.0525243	3	2	0.064516127	12	31	3	2	0.064516127	16	0	18.275753	7.7320509	9.9819355	4.4493589	0	562.81201	26	2	15	4	0	0	1	4	0	0	28	19.497118	8.9197674	12.089999	5.9831634	0	0.41210872	5.8073549	144	2.0101032	1.6528178	-1.6528178	0.17398554	0.17337592	2.2085397	41.528797	2.2085397	8.458519	8.458519	6.6995511	0	24.509808	205.57748	0	0	0	61.064888	0	0.78868902	0.80715376	0.16928864	0.21131097	0.19284625	0.042022333	284.4917	291.15219	61.064888	76.222961	69.562469	15.158071	1.652	-1.65	1.652	-1.65	0.17433414	0.17393939	0.78868902	0.80715376	0.16928864	0.21131097	0.19284625	0.042022333	284.4917	291.15219	61.064888	76.222961	69.562469	15.158071	0.17433414	0.17393939	20.727041	7.4380164	3.1356213	22.969881	8.2771587	3.4997199	7.3125134	47.528378	10.711621	10.350467	2	0	0	0	19	27.133842	0	0	0	272.64008	57.547638	0	6.9728999	0	18.460838	0	50.935009	63.652306	0	0	49.288795	4.1498551	251.25951	10.85094	54.810047	0	50.935009	20.07773	16.759174	35.286369	11.375222	248.50276	79.959999	1.2471077	360.71466	451.29379	6.9393601	4.2256646	-244.86549	-1511.6493	9.6885595	-10.23101	10.23101	-2.22279	88.49189	9.646183	-5.0801601	54.169949	0.37210983	-6.4997859	3.525701	5.485395	0.56221396	15.292552	59.250111	4.6445432	-241.24228	-1496.6058	9.7087297	-10.70249	10.70249	-2.3519001	1.0609117	11350.058	4.4907346	4.4449849	-222.45027	-1483.9546	-18.785629	-9.6298704	9.6298704	-2.22226	587.47852	98.018173	489.46033	482.87024	104.60828	161.92601	807.60956	391.44217	645.68353	0.16684555	0.83315444	0.82193685	0.17806315	0.27562883	1.3747048	368.64337	1.6131474	0.038742214	3.2519064	1.7748127	0.64007413	348.89062
0	O=C(C)c1c([nH0]c2cc3[nH0]c(C)c(c(C)c3cc2c1C)C(=O)C)C	247	10	0.5	1	5	3.1534805	8.8958721	1227	47	14	44	63.337868	1.439497	20	8	0.17391305	16	46	2	8	0.17391305	28	0	14.865624	13.1547	7.957376	6.6547008	0	320.392	24	0	20	0	0	0	2	2	0	0	26	17.75663	14.342417	11.218122	8.4304285	0	0.43739632	5.7004399	132	1.8062541	1.3202113	-1.3202113	0.12277582	0.22139378	99.010208	21.929874	0	16.917038	0	0	0	141.41295	0	0	0	0	38.498993	0	0.87884599	0.566172	0.121154	0.121154	0.433828	0	279.27008	179.91194	38.498993	38.498993	137.85712	0	1.323	-1.319	1.323	-1.319	0.12244898	0.22137983	0.87884599	0.566172	0.121154	0.121154	0.433828	0	279.27008	179.91194	38.498993	38.498993	137.85712	0	0.12244898	0.22137983	18.781065	6.9575	3.2410715	13.365939	4.871953	2.2431841	2.7132597	52.339859	26.420139	9.5065622	4	0	0	0	14	38.498993	0	0	0	221.31892	43.715244	0	4.4218798	0	44.946281	0	0	65.980225	0	0	44.72057	0	199.95609	9.6000996	47.724434	33.57106	0	18.255795	9.4342031	35.286369	11.375222	199.95609	59.919998	0.70797926	317.76907	452.54431	3.1919999	5.7727647	-168.67793	-1236.8053	-4.5401602	-8.7897797	8.7897797	-1.34481	85.826965	8.3847666	-1.9605134	53.268276	0.013735438	-2.9374189	1.4385302	6.7061133	0.083148457	16.015543	55.22879	4.9340858	-169.04265	-1228.7925	-19.81431	-8.8247004	8.8247004	-1.53046	1.032946	5217.8882	4.0355854	5.5180774	-155.67049	-1214.0018	-35.041561	-8.8443499	8.8443499	-1.48725	571.6615	345.18271	226.47881	492.27664	79.384857	456.67673	298.72556	118.7039	157.95117	0.6038236	0.39617643	0.8611331	0.1388669	0.79885858	0.52255666	347.44193	1.007225	0.039456237	3.9906194	1.8819575	0.79268044	318.09375
0	S=C1NC(C)=C(C(=O)OC)C(N1)c1cccc([N+](=O)[O-])c1	247	9	0.44444445	0.80000001	5	2.9854755	8.5269289	874	34	6	34	64.007416	1.8825711	13	6	0.17142858	6	35	4	6	0.17142858	25	0	12.191703	7.8867512	6.4550166	3.3987174	0	307.32999	21	0	13	0	0	0	3	4	0	1	22	15.568549	8.8698788	9.9347591	4.5436769	0	0.46827638	5.4594316	106	2.1316965	1.7900382	-1.7900382	0.16345097	0.17592739	82.1698	43.505623	48.622536	0	0	21.408051	0	20.956217	24.509808	0	0	0	47.771751	2.503756	0.75404304	0.32850349	0.17250277	0.24595699	0.67149651	0.073454216	219.76398	95.741531	50.275509	71.683556	195.70601	21.408051	1.79	-1.788	1.79	-1.788	0.16368715	0.17617449	0.75404304	0.32850349	0.17250277	0.24595699	0.67149651	0.073454216	219.76398	95.741531	50.275509	71.683556	195.70601	21.408051	0.16368715	0.17617449	17.355371	7.5130072	4.0500002	13.877098	5.935339	3.1700108	3.9221561	40.95631	20.801691	7.8431563	2	0	0	2	10	44.951431	0	0	11.365152	143.44553	77.70903	0	1.4281	36.0215	15.115602	34.862103	50.935009	3.185575	41.326191	0	70.572739	3.9819686	81.274788	7.9534798	41.94772	0	86.956512	13.109866	2.7567475	70.572739	8.0299854	113.90191	128.27	0.84676421	291.44754	362.94638	1.877	4.1326265	-170.69908	-1112.0372	-16.032009	-9.1620998	9.1620998	-1.25108	51.83791	7.9951663	-2.5027652	35.879745	0.009343442	-8.9960594	1.0462146	3.3505025	0.68834984	3.5569386	38.382511	4.3549714	-172.60286	-1105.2944	-5.42276	-9.3211203	9.3211203	-1.25507	1.1669337	3680.2021	3.4604561	3.8717468	-155.43045	-1084.328	-25.31678	-9.1789904	9.1789904	-1.47732	505.82193	356.79205	149.02989	394.79568	111.02625	638.65778	266.46542	207.76216	372.19235	0.70537084	0.29462916	0.78050327	0.2194967	1.2626138	0.52679694	306.38495	1.1563269	0.17430769	2.6877711	1.9389297	1.1221491	265.78125
0	O=C1NN(c2ccccc2)C(=O)C1N=Nc1ccc(C)cc1	247	13	0.46153846	0.85714287	7	3.4090564	8.5987835	1143	32	12	36	58.814331	1.6337314	14	4	0.10526316	12	38	3	5	0.13157895	23	0	11.93164	9.2735023	6.8202753	4.809401	1	294.314	22	0	16	0	0	0	4	2	0	0	24	15.526733	10.828063	10.647867	6.6935067	0	0.46637034	5.5849624	114	1.487951	1.8556679	-1.8556679	0.15199539	0.14469603	12.796158	56.052963	0	8.6190128	3.1459606	25.899061	0	67.767296	63.483059	0	18.842079	0	31.009195	0	0.79119915	0.62966734	0.10781503	0.20880088	0.37033269	0.10098585	227.56056	181.10162	31.009195	60.054218	106.51315	29.045023	1.8559999	-1.8559999	1.8559999	-1.8559999	0.15193966	0.14493534	0.79119915	0.62966734	0.10781503	0.20880088	0.37033269	0.10098585	227.56056	181.10162	31.009195	60.054218	106.51315	29.045023	0.15193966	0.14493534	16.84375	7.7134986	4.1103301	11.586589	5.2025943	2.7328961	2.7400143	43.499104	19.860897	8.2419205	4	0	0	1	12	45.975922	0	0	9.4210396	180.59299	39.298164	0	2.5253201	20.89002	10.517568	51.706402	0	3.185575	33.326015	0	158.78867	0	38.839512	8.1553698	47.724434	33.326015	20.89002	7.1675434	5.513495	158.78867	10.517568	33.326015	74.129997	0.75972873	287.61478	387.39352	2.8280001	2.0807552	-160.69083	-1035.3761	88.537132	-9.0084896	9.0084896	-0.29706001	61.497955	10.80737	2.2534072	39.67907	0.019028284	-4.6741214	0.49954048	3.730994	0.25512913	6.7619519	37.425663	1.3722703	-161.0425	-1034.2493	46.98016	-8.9630604	8.9630604	-0.38172001	0.19284603	4948.7207	4.1005397	1.524802	-145.04837	-1009.3497	45.734589	-9.0753298	9.0753298	-0.31617999	545.37927	289.52518	255.85411	456.85599	88.523285	537.3587	474.86523	33.671062	62.493488	0.53086942	0.46913061	0.83768493	0.1623151	0.98529363	0.87070638	312.13925	1.0490724	0.050642274	4.351685	1.6129024	0.97929609	280.54688
0	O=[N+]([O-])c1cc([N+](=O)[O-])c([N+])cc1[N+].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1	247	6	0.5	1	3	2.4130416	8.1700869	463	39	18	50	88.695595	1.773912	18	6	0.12	18	50	4	6	0.12	28	0	16.502831	10.928204	8.6771812	5.9760675	0	442.384	32	0	20	0	0	0	4	8	0	0	32	24.258783	13.104083	15.039489	8.5993195	0	0.33729008	6	148	0.0000000116	4.4420023	-4.4420023	0.0790103	0.12260967	0	100.91261	12.254904	0	13.399102	0	65.113182	4.4170794	122.54904	0	0	0	67.862099	56.478554	0.54207879	0.56730109	0.28068718	0.45792118	0.43269888	0.17723401	240.13362	251.30676	124.34064	202.85294	191.67979	78.512283	4.4429998	-4.4439998	4.4429998	-4.4439998	0.079000674	0.12263726	0.54207879	0.56730109	0.28068718	0.45792118	0.43269888	0.17723401	240.13362	251.30676	124.34064	202.85294	191.67979	78.512283	0.079000674	0.12263726	30.03125	15.816326	11.328125	20.776833	10.801509	7.665822	7.0131607	58.018272	23.381725	11.191319	0	4	2	0	16	54.267685	54.267685	35.484978	35.484978	202.17508	124.0773	0	-0.64999998	151.16106	17.099249	0	101.87002	54.095581	0	0	211.71822	0	11.02699	10.6392	147.26234	0	167.66438	6.37115	11.02699	211.71822	2.9280162	0	227.17999	0.83311379	442.98654	531.00067	4.0339999	59.520618	-268.35535	-1735.7638	13.36729	-5.81389	5.81389	-4.7951999	40.408009	12.864091	-113.75124	3.4922976	1.3205136	-145.74297	1.1799127	11.267817	12.921877	10.283378	117.24353	0							16.815704	30068.611	8.2443609	70.227707	-244.35921	-1705.1311	3.2740901	-5.4874601	5.4874601	-4.6247602	802.77692	398.91867	403.85825	483.79193	318.98499	1772.3958	1794.7461	4.9395633	22.350338	0.49692345	0.50307655	0.60264802	0.39735195	2.2078309	2.2356722	440.48605	1.2011614	0.023572341	8.1148567	1.8845501	1.2458972	368.29688
0	O=C1OC(=NC1=Cc1cccc(c1)C=C1N=C(OC1=O)c1ccccc1)c1ccccc1	247	18	0.5	1	9	3.906754	9.6782637	3367	47	18	48	71.866768	1.4972243	16	4	0.07692308	18	52	6	6	0.11538462	28	0	16.765024	14.237604	9.9166069	7.7974348	0	420.42398	32	0	26	0	0	0	2	4	0	0	36	21.915638	17.087212	15.653	11.232313	0	0.36708876	6.1699252	172	1.0857561	2.3323779	-2.3323779	0.13660407	0.11022109	4.4170794	68.246178	13.399102	25.899061	0	0	29.416998	41.181789	159.31375	0	0	11.365152	32.141354	0	0.81077528	0.63314587	0.11289235	0.18922471	0.36685413	0.076332353	312.45697	244.00204	43.506508	72.923508	141.37842	29.416998	2.3329999	-2.332	2.3329999	-2.332	0.13673382	0.11020583	0.81077528	0.63314587	0.11289235	0.18922471	0.36685413	0.076332353	312.45697	244.00204	43.506508	72.923508	141.37842	29.416998	0.13673382	0.11020583	23.728395	11.16	5.9917355	15.646478	7.2509937	3.8525522	3.5453908	61.836689	25.879313	11.986346	4	0	0	0	20	38.498993	0	0	0	261.77008	73.722672	0	4.3755999	0	25.120131	69.724205	0	12.7423	39.084553	0	247.00458	35.286369	0	12.0538	69.724205	33.57106	0	18.255795	0	247.00458	60.406498	0	77.32	0.75447589	385.38046	557.23981	6.0229998	3.6485312	-227.21054	-1644.9348	48.52961	-9.2045498	9.2045498	-1.24472	97.711182	28.513481	0.94563067	55.840458	0.045828506	1.5423439	-0.65454644	4.3884478	0.28080007	9.5775089	54.894829	3.4858131	-227.63457	-1635.2709	-7.3389702	-9.1599903	9.1599903	-1.18229	0.81142086	14394.868	5.8514042	2.9570847	-209.11461	-1614.9919	8.9442196	-9.2765703	9.2765703	-1.29915	721.21735	386.08347	335.13391	600.07495	121.14241	900.73273	781.53229	50.949535	119.2004	0.53532189	0.46467811	0.83203065	0.16796935	1.248906	1.0836294	425.4614	1.0761993	0.047382597	6.0381355	1.6662048	1.3143537	390.65625
0	Nc1ccc(N=Nc2ccc(N=Nc3ccc(N)cc3)cc2)cc1	247	17	0.47058824	0.8888889	9	3.8087344	8.8040075	1722	31	18	40	58.308701	1.4577174	16	6	0.14285715	18	42	2	8	0.19047619	22	0	12.871758	9.9282036	7.3358788	5.4641018	0	316.36798	24	0	18	0	0	0	6	0	0	0	26	16.777811	11.949383	11.686673	7.8989797	0	0.43739632	5.7004399	120	1.2487608	1.6322181	-1.6322181	0.075921692	0.1851797	13.399102	77.982834	34.476051	0	0	0	0	147.05885	0	37.684158	0	0	0	13.302238	0.95893145	0.61143339	0.041068558	0.041068558	0.38856664	0	310.60098	198.04524	13.302238	13.302238	125.85799	0	1.63	-1.628	1.63	-1.628	0.076073617	0.18550369	0.95893145	0.61143339	0.041068558	0.041068558	0.38856664	0	310.60098	198.04524	13.302238	13.302238	125.85799	0	0.076073617	0.18550369	18.781065	9.6297579	6.3525	12.389385	6.2263002	4.0482016	3.2141681	48.948689	18.811312	9.3166428	4	0	0	2	12	37.684158	0	0	35.484978	189.70193	40.197308	0	5.6817999	65.794373	0	0	0	0	66.652031	0	211.71822	0	16.540485	9.65028	0	66.652031	0	0	16.540485	277.51257	0	0	101.48	0.72536957	323.90323	436.14731	4.5739999	2.3680882	-163.1606	-1055.4796	180.51964	-8.4063101	8.4063101	-0.35594001	84.55584	9.3034887	-3.5793531	43.678291	0.039226793	-0.8488996	-0.3081927	4.5183468	0.25897259	27.324677	47.257645	1.5998582	-163.37572	-1059.6067	145.3291	-8.6765203	8.6765203	-0.53403002	0.004702104	9499.168	5.4795704	1.9682177	-145.23091	-1028.5992	157.22519	-8.5421801	8.5421801	-0.45901	619.7041	362.92099	256.78311	598.73755	20.96653	591.56122	418.04288	106.1379	173.51834	0.58563596	0.41436404	0.96616685	0.033833131	0.95458663	0.67458469	357.2706	1.0120233	0.016240817	5.8255324	1.1996225	0.74240267	312.60938
0	O=C(Nc1cccc(N=[N+]([O-])c2cccc(NC(=O)c3ccccc3)c2)c1)c1ccccc1	247	19	0.47368422	0.89999998	10	3.994967	9.7668524	3792	48	24	53	82.174904	1.5504699	20	8	0.14285715	24	56	3	9	0.16071428	29	0	17.511477	14.392304	10.202138	7.9641018	0	436.47098	33	0	26	0	0	0	4	3	0	0	36	23.045395	17.346724	16.080521	11.565646	0	0.3512581	6.1699252	168	1.1941917	2.4663908	-2.4663908	0.10392617	0.13060986	49.025539	76.776947	0	17.238026	6.6995511	25.899061	0	85.784325	112.85795	0	26.386564	0	27.133842	0.27378201	0.85982329	0.5897007	0.064025193	0.14017673	0.41029933	0.076151535	368.06937	252.43646	27.407623	60.006237	175.63913	32.598614	2.4679999	-2.4649999	2.4679999	-2.4649999	0.10372771	0.13062881	0.85982329	0.5897007	0.064025193	0.14017673	0.41029933	0.076151535	368.06937	252.43646	27.407623	60.006237	175.63913	32.598614	0.10372771	0.13062881	26.074074	13.347222	8	17.431965	8.8011436	5.2223244	4.649128	65.901863	26.71814	12.682526	4	0	0	2	20	53.520405	0	0	11.365152	288.96997	55.261078	0	6.1169	0	50.463135	0	26.836138	54.095581	16.663008	0	317.57733	0	11.02699	12.70498	51.648499	16.663008	26.836138	6.37115	47.048492	317.57733	10.517568	0	99.309998	0.73968732	428.07559	590.07495	5.257	4.6198468	-233.62721	-1762.0631	108.18676	-8.7416096	8.7416096	-0.76708001	107.48277	10.511105	-4.1580758	76.83387	0.079520717	-9.2044353	2.2933452	6.3602018	0.56918222	11.404724	80.991943	7.3382401	-234.00482	-1756.1106	106.36233	-8.6728201	8.6728201	-0.95831001	0.91291821	15654.522	5.988833	4.9216027	-213.08923	-1726.1554	73.101601	-8.6115599	8.6115599	-0.97390002	764.79156	430.13757	334.65399	692.26575	72.525803	1061.5795	824.92212	95.483574	236.65742	0.5624246	0.43757543	0.90516919	0.094830811	1.3880638	1.0786234	456.76691	1.0366713	0.082868695	5.8334646	1.9298867	1.679275	421.03125
0	Cl.Oc1c(OC)c(OC)cc2CCNCc21	247.5	7	1	0	0	2.5613117	7.5449047	334	25	6	32	53.191364	1.6622301	16	5	0.15625	6	32	0	5	0.15625	26	0	10.187125	7.1986704	4.9399157	2.784457	0	245.70599	16	0	11	1	0	0	1	3	0	0	16	10.836499	7.7151785	7.2743869	3.4663265	0	0.54356444	5	76	0.0000000596	1.5789597	-1.5789597	0.13770704	0.22606152	104.18082	29.857702	41.967934	0	10.324173	0	0	23.164757	0	36.07946	0	0	0	12.911943	0.91010714	0.27914834	0.049952045	0.089892857	0.72085166	0.039940812	235.25067	72.156158	12.911943	23.236116	186.33063	10.324173	1.579	-1.579	1.579	-1.579	0.13742875	0.22609246	0.91010714	0.27914834	0.049952045	0.089892857	0.72085166	0.039940812	235.25067	72.156158	12.911943	23.236116	186.33063	10.324173	0.13742875	0.22609246	14.0625	6.0743804	2.6514049	13.188654	5.6711297	2.4669795	4.6746602	35.714687	22.403313	6.4808331	2	0	0	2	9	0	0	0	0	189.11862	30.38307	19.249496	2.1234701	65.395752	0	0	18.439579	6.37115	89.636139	0	17.643185	0	86.671356	6.3791499	0	47.385002	18.01075	22.101435	0	54.951168	18.439579	123.26923	50.720001	0.78764319	258.48679	311.9509	2.07374	2.8604205	-137.50349	-792.15332	-118.16122	-8.93964	8.93964	0.0218	61.645298	9.5307283	6.1978092	37.930408	0.092696458	-3.7086232	0.85169762	5.3632441	4.405633	7.8765221	31.732599	2.6653724	-137.12096	-779.90887	-120.54494	-8.9984703	8.9984703	-0.28172001	0.74856436	3044.0574	3.5198045	2.5822413	-126.19511	-776.65955	-115.98233	-9.04146	9.04146	0.00282	478.7074	331.94775	139.08984	427.08215	51.625244	524.14551	219.62286	192.85791	304.52264	0.69342518	0.29055294	0.89215702	0.107843	1.0949184	0.45878309	279.10608	1.0512892	0.086388148	2.8727028	1.8445742	0.84434086	233.71875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(NC(=O)C)cc1NC(=O)C	247.5	8	0.5	1	4	2.9195728	8.3896723	783	29	6	30	57.258381	1.9086127	10	8	0.26666668	6	30	4	8	0.26666668	20	0	10.498617	6.1547008	5.240459	2.6547005	0	282.21201	20	0	10	0	0	0	4	6	0	0	20	15.447229	6.878315	9.2181215	3.4543605	0	0.4689956	5.321928	96	2.8681252	2.2229669	-2.2229669	0.13530608	0.14438412	63.087669	28.841743	13.399102	17.238026	25.899061	0	13.399102	12.254904	0	0	0	0	94.995941	0.27378201	0.50047064	0.39914209	0.35365069	0.49952936	0.60085791	0.1458787	134.82144	107.52463	95.269722	134.56789	161.8647	39.298164	2.221	-2.2219999	2.221	-2.2219999	0.13552454	0.14446445	0.50047064	0.39914209	0.35365069	0.49952936	0.60085791	0.1458787	134.82144	107.52463	95.269722	134.56789	161.8647	39.298164	0.13552454	0.14446445	18.049999	7.8520408	5.3789062	12.870317	5.4900208	3.7070401	3.5329154	33.479931	16.680071	6.3818526	2	0	0	2	6	27.133842	0	0	11.365152	98.48996	120.55936	0	1.4198	0	60.7103	47.724434	101.87002	0	0	0	35.286369	0	77.679024	6.8358202	61.895664	0	101.87002	0	47.048492	35.286369	10.517568	66.652031	149.84	0.91235489	269.38934	309.32263	0.428	8.598629	-180.46382	-1068.7107	-33.492859	-10.24095	10.24095	-1.82449	74.105446	21.591461	-10.845192	29.905148	0.6614998	-14.710718	2.2122245	3.549757	2.4959862	16.185354	40.75034	6.3316274	-180.99971	-1060.5594	-14.38634	-10.70258	10.70258	-1.95601	1.6568301	3161.2485	3.3468912	8.2908974	-162.37303	-1037.5702	-71.015823	-10.00979	10.00979	-1.88565	458.82001	251.40865	207.41136	224.92876	233.89125	558.3786	460.86807	43.99728	97.510544	0.5479461	0.45205387	0.49023309	0.50976688	1.2169883	1.0044637	264.69638	1.2229377	0.035633102	2.80617	2.0675581	0.52971321	230.76562
0	Br.Br.N(C)(C)C1CCCCC(N(C)C)CCCC1	247.5	9	1	0	0	2.9321461	7.6963134	458	22	0	50	64.889839	1.2977968	32	6	0.125	0	48	0	6	0.125	48	0	15.948623	10.811555	6.9382453	4.6329932	0	388.23199	18	2	14	0	0	0	2	0	0	0	16	11.966255	10.811555	7.6090608	4.6329932	0	0.46506983	5	72	0	1.2429597	-1.2429597	0.090611339	0.24571331	134.25349	0	13.402039	0	0	0	0	127.76001	34.805252	101.63208	0	0	0	0	1	0.64148474	0	0	0.35851526	0	411.85287	264.19736	0	0	147.65553	0	1.2460001	-1.244	1.2460001	-1.244	0.09069021	0.24517685	1	0.64148474	0	0	0.35851526	0	411.85287	264.19736	0	0	147.65553	0	0.09069021	0.24517685	20.320312	10.88	7.9338841	26.315018	14.304783	10.548118	20.912811	54.277374	41.522625	9.1674585	2	0	0	0	16	0	0	0	0	386.30029	0	0	4.8973999	0	6.2486277	7.9639373	0	0	131.58875	0	0	150.94725	117.91166	9.1963997	0	6.2486277	0	7.9639373	0	150.94725	0	249.50041	6.48	0.8393302	411.85287	462.5498	6.0700002	3.8214035	-145.50226	-1018.1915	-37.610641	-9.1311598	9.1311598	1.18571	55.160316	23.047743	-0.26001886	32.468262	0	2.5272088	1.5305938	11.019488	4.7251811	-12.905767	32.728279	2.5938792	-145.42815	-993.62756	23.19631	-9.6246901	9.6246901	0.45651001	0.41058096	23216.262	7.7330441	7.0850477	-138.14804	-1019.54	-40.17733	-9.2249498	9.2249498	-0.13451	696.43927	358.0329	338.40637	695.1474	1.2918539	446.10898	420.97754	19.62652	25.131456	0.5140906	0.48590937	0.99814504	0.001854941	0.64055693	0.60447127	406.77988	1.2335839	0.06131123	4.5864406	1.5405974	1.1356534	314.71875
0	OC1CCC2(C)C(=CCC3C4CCC(O)(C#C)C4(C)CCC32)C1	248	11	0.45454547	0.83333331	6	3.0615723	8.7692938	1034	51	0	53	62.134399	1.1723472	30	5	0.089285716	0	56	1	6	0.10714286	54	1	14.515383	13.620955	9.4168758	8.93507	0	314.46899	23	0	21	0	0	0	0	2	0	0	26	16.457819	14.457819	10.839101	9.7617502	0	0.46357921	5.7004399	138	1.6309555	1.5626856	-1.5626856	0.1352843	0.25051349	106.63465	13.4357	4.2653861	0	20.648346	0	0	69.610504	67.767296	25.854858	0	0	0	15.535081	0.88823718	0.55217522	0.047984533	0.11176285	0.44782478	0.063778311	287.56839	178.76775	15.535081	36.183426	144.98409	20.648346	1.564	-1.5650001	1.564	-1.5650001	0.13491048	0.24984026	0.88823718	0.55217522	0.047984533	0.11176285	0.44782478	0.063778311	287.56839	178.76775	15.535081	36.183426	144.98409	20.648346	0.13491048	0.24984026	16.467455	5.2471604	2.0828402	14.966401	4.74717	1.8778785	3.0890455	58.567791	32.796211	9.1086588	2	0	0	2	21	0	0	0	0	263.60297	0	27.133842	3.674408	50.770454	0	6.4686494	17.030573	44.72057	3.185575	0	17.643185	150.94725	66.652031	9.1492596	0	50.770454	13.232388	26.684797	0	168.59042	31.488184	66.652031	40.459999	0.66813934	323.75183	470.66379	3.346	2.2942922	-162.29893	-1379.4983	-67.461952	-9.2997704	9.2997704	1.20502	83.074318	12.74909	-0.75514716	45.341682	0.062704206	-5.2885523	0.42515489	9.6294565	0.14026386	14.866228	46.096832	2.362957	-162.74167	-1358.2052	-21.229959	-9.6459398	9.6459398	0.80321997	0.45521522	4134.7588	3.62607	2.4087012	-153.41278	-1359.8602	-58.034569	-9.4123898	9.4123898	1.07261	542.52454	382.60541	159.91911	464.28708	78.237442	598.3949	250.27341	222.68631	348.12149	0.70523155	0.29476842	0.85579002	0.14420997	1.1029822	0.46131259	352.28046	0.93175995	0.17623138	3.1834221	1.5454354	1.3363981	337.5
0	s1cc[nH0]c1NC=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O	248	12	0.5	1	6	3.3312223	9.12537	1592	44	11	39	72.173576	1.8506044	13	5	0.11904762	11	42	5	6	0.14285715	26	0	14.371548	9.5414515	8.5128145	3.9493587	0	367.38901	26	0	17	0	0	0	5	3	0	1	29	18.258783	11.1459	12.575387	5.5580783	0	0.42228913	5.8579812	142	1.480917	2.4298463	-2.4298463	0.1131378	0.14747597	54.989304	62.599476	15.318564	28.379631	10.324173	25.899061	0	29.00082	50.995678	0	9.4210396	3.8753545	32.953308	7.7675405	0.75621837	0.40423548	0.1345188	0.2437816	0.59576452	0.1092628	250.70451	134.01373	44.596203	80.819435	197.51021	36.223236	2.4300001	-2.4289999	2.4300001	-2.4289999	0.11316872	0.14738576	0.75621837	0.40423548	0.1345188	0.2437816	0.59576452	0.1092628	250.70451	134.01373	44.596203	80.819435	197.51021	36.223236	0.11316872	0.14738576	19.322235	8.1632652	3.6800001	13.997875	5.8314419	2.6025085	3.1395307	49.39431	23.027691	9.6285744	5	0	0	3	12	42.237457	0	0	15.103616	181.90324	60.923309	13.566921	1.8704	21.012543	48.070595	47.724434	25.385227	3.185575	55.931343	0	126.06089	0	34.535183	9.8798199	47.724434	33.448536	46.39777	9.5567245	26.511673	120.81746	13.274315	64.174873	106.92	0.83491957	331.52396	440.02921	1.145	8.9110222	-196.95567	-1401.3251	63.546558	-8.4597301	8.4597301	-1.0134799	85.570526	30.163004	0.1546499	40.025806	0.014943347	-11.015023	0.26854253	3.5339179	0.78644758	11.564315	39.871155	8.3077011	-198.84682	-1394.1764	15.87741	-8.6997805	8.6997805	-1.04247	1.4096087	5526.3794	3.8784418	8.1870251	-177.35176	-1361.613	24.17527	-8.4249296	8.4249296	-1.23883	585.93829	373.69147	212.24678	449.89102	136.04723	908.07031	515.54742	161.4447	392.52286	0.63776594	0.36223403	0.76781303	0.23218697	1.5497713	0.87986648	345.77515	1.1565046	0.19993444	3.4146883	2.0844984	1.5268447	317.67188
0	s1c2cc([N+](=O)[O-])ccc2[nH0]c1N	248	7	0.42857143	0.75	4	2.5692792	7.0889034	237	17	9	18	37.042637	2.0579243	5	2	0.10526316	10	19	1	2	0.10526316	8	0	7.2450695	3.7320509	4.2874227	1.7380339	0	195.202	13	0	7	0	0	0	3	2	0	1	14	9.4222851	4.4307213	6.1647038	2.4663265	0	0.64772749	4.8073549	68	1.9598564	1.1312963	-1.1312963	0.23949923	0.26151031	24.509808	36.690369	17.238026	19.760618	0	6.6995511	0	16.439505	0	0	0	5.6825762	40.582169	0	0.68398887	0.37412453	0.27603832	0.31601113	0.62587547	0.039972831	114.63832	62.70425	46.264744	52.964294	104.89837	6.6995511	1.131	-1.13	1.131	-1.13	0.23961097	0.26194692	0.68398887	0.37412453	0.27603832	0.31601113	0.62587547	0.039972831	114.63832	62.70425	46.264744	52.964294	104.89837	6.6995511	0.23961097	0.26194692	9.5510206	3.6300001	1.92	7.2715116	2.6943789	1.3945788	1.5070928	23.457966	9.662035	4.8386111	1	0	0	1	6	5.6825762	0	0	17.742489	75.398735	60.496777	0	1.7867	32.897186	23.871145	0	50.935009	0	0	0	55.819481	0	34.535183	5.0686798	7.0856161	16.78553	50.935009	0	6.1474218	85.826744	0	31.277687	84.730003	0.93036968	167.60262	209.81123	1.8329999	6.9395137	-104.82323	-495.74393	57.06039	-9.4140301	9.4140301	-1.38252	27.207104	9.2190914	-3.1312656	15.904164	0.000260882	-7.2044649	-0.029151917	2.1103649	0.39138165	0.002374161	19.035431	6.0312858	-106.50154	-497.18399	55.530499	-9.7231903	9.7231903	-1.63702	0.95649201	1519.4259	2.7899578	6.291388	-93.793159	-476.12454	44.802559	-9.5436296	9.5436296	-1.59571	350.84775	223.0975	127.75025	238.06195	112.78581	252.32329	144.35779	95.34726	107.9655	0.63588125	0.36411875	0.67853349	0.32146654	0.71918172	0.4114542	183.20575	1.2371686	0.00000736	2.7089999	1.3137134	0.00734959	157.78125
0	ClC(c1cccc(c1)C(Cl)C(Cl)c1ccc(C#N)cc1[N+](=O)[O-])C(Cl)c1ccc(C#N)cc1[N+](=O)[O-]	248	18	0.5	1	9	3.87221	10.046417	4277	63	18	50	94.850739	1.8970149	14	10	0.1923077	18	52	2	10	0.1923077	30	2	21.040325	13.082904	11.862141	7.6188021	1	564.21198	36	0	24	4	0	0	4	4	0	0	38	26.568186	15.413485	17.081825	10.382143	0	0.32203031	6.2479277	184	1.6318425	2.3434336	-2.3434336	0.1181768	0.11023202	28.926888	116.65218	0	0	0	13.399102	0	53.436695	49.019615	118.32779	35.484978	0	67.862099	0	0.83179545	0.67092717	0.14046943	0.16820456	0.32907286	0.027735133	401.84814	324.13116	67.862099	81.2612	158.97818	13.399102	2.3380001	-2.3429999	2.3380001	-2.3429999	0.11847733	0.11011524	0.83179545	0.67092717	0.14046943	0.16820456	0.32907286	0.027735133	401.84814	324.13116	67.862099	81.2612	158.97818	13.399102	0.11847733	0.11011524	30.540167	13.875172	7.3587961	25.281807	11.421015	6.033113	8.0206633	67.903099	20.816898	13.781167	2	0	0	0	28	35.484978	0	0	0	356.39804	81.2612	0	8.1483679	0	14.171232	0	197.19221	19.113449	0	0	176.43184	18.903311	162.10808	13.68848	14.171232	62.118713	101.87002	71.220253	5.513495	176.43184	0	156.59457	139.22	0.91145647	483.10934	619.0224	7.823	5.7329879	-297.53076	-2250.3784	122.51661	-10.20024	10.20024	-1.72119	98.074448	10.194092	-5.0535731	60.489895	0.027129168	-10.129397	1.3455312	10.742777	1.4405096	15.275021	65.543472	5.8073778	-294.48395	-2215.9392	146.98021	-10.25792	10.25792	-1.8763601	1.832575	17124.533	5.5091958	5.6421704	-266.28909	-2194.676	110.69772	-10.33927	10.33927	-1.76826	774.97455	271.02078	503.95377	629.35504	145.61952	633.64655	1180.7637	232.933	547.11713	0.34971571	0.65028429	0.81209767	0.18790233	0.81763536	1.5236161	509.36673	1.2136037	0.038248505	5.117496	1.921671	1.0008402	464.90625
0	Cl.Oc1c(OC)cccc1Cc1c[nH0]cc2c(O)c(OC)ccc12	249	12	1	0	0	3.276222	8.7567415	1182	40	16	42	68.360031	1.6276197	18	8	0.18604651	17	43	0	8	0.18604651	26	0	14.131441	10.748559	7.1275139	4.9391575	0	347.798	24	0	18	1	0	0	1	4	0	0	25	16.396976	12.275657	11.151397	6.7659864	0	0.42571631	5.643856	120	0.000000097	2.0721836	-2.0721836	0.1049345	0.17229746	102.92777	55.45002	41.807442	0	20.648346	0	0	31.135427	36.764713	36.07946	0	0	5.6825762	20.542593	0.86647183	0.37091324	0.074707419	0.13352819	0.62908679	0.058820769	304.16483	130.20477	26.225168	46.873512	220.83357	20.648346	2.0710001	-2.072	2.0710001	-2.072	0.1047803	0.1722973	0.86647183	0.37091324	0.074707419	0.13352819	0.62908679	0.058820769	304.16483	130.20477	26.225168	46.873512	220.83357	20.648346	0.1047803	0.1722973	20.313601	9.087347	4.2332363	16.268379	7.2027869	3.3304114	4.8824029	50.170273	25.249725	9.5566492	3	0	0	2	15	5.6825762	0	0	0	256.76968	38.841591	27.133842	4.0559702	72.770226	16.78553	0	0	6.37115	89.636139	0	127.79057	0	73.475204	9.4389601	0	89.555756	0	27.344862	5.1459289	141.51305	0	123.26923	71.809998	0.77782929	351.03833	447.13922	4.322	5.2649522	-191.42328	-1277.8658	-114.61007	-8.40028	8.40028	-0.54053003	84.894485	15.039965	-0.10397607	59.268959	0.001274778	-3.5386162	1.1232435	8.5432129	4.1929407	0.91783071	59.372936	4.3750978	-191.05609	-1267.3982	-111.72353	-8.3452997	8.3452997	-0.62035	1.3705301	7879.6357	4.759809	4.8158765	-176.18793	-1256.2268	-111.19874	-8.5353403	8.5353403	-0.60235	613.58649	392.83261	220.75389	529.47919	84.107315	813.55634	457.40207	172.07872	356.1543	0.64022368	0.35977632	0.86292511	0.13707492	1.3259033	0.74545652	370.52026	1.0776602	0.059021238	4.3279757	1.6263163	1.0514508	322.73438
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CCc1ccccc1	249	13	0.46153846	0.85714287	7	3.4083242	9.2298851	1793	47	12	44	68.979683	1.5677201	17	5	0.10638298	12	47	5	6	0.12765957	30	0	14.638747	11.98061	8.5120068	6.2885108	0	359.38498	27	0	21	0	0	0	3	3	0	0	30	18.965891	13.974327	13.075387	8.7828226	0	0.41024774	5.9068904	146	1.459991	2.2402692	-2.2402692	0.12216024	0.15995574	46.774158	62.229012	6.6995511	8.6190128	10.324173	25.899061	0	23.164757	110.29414	0	9.4210396	3.8753545	27.133842	7.7675405	0.78083104	0.53084689	0.11331546	0.21916895	0.46915314	0.10585348	267.20166	181.65666	38.776737	74.999969	160.54497	36.223236	2.2409999	-2.2379999	2.2409999	-2.2379999	0.12226684	0.15996425	0.78083104	0.53084689	0.11331546	0.21916895	0.46915314	0.10585348	267.20166	181.65666	38.776737	74.999969	160.54497	36.223236	0.12226684	0.15996425	20.280001	8.7885342	4.0247245	13.836246	5.900002	2.6695538	3.0234771	54.00148	23.140518	10.124624	4	0	0	2	16	36.554882	0	0	9.4210396	216.62706	47.756683	13.566921	2.5869701	21.012543	13.274315	47.724434	25.385227	6.37115	74.799751	0	181.67528	0	2.7567475	10.32075	47.724434	16.663008	46.39777	12.7423	8.0001755	195.30025	13.274315	32.897186	82	0.75213379	342.20163	477.82059	3.197	7.1193991	-195.19473	-1461.3867	35.98494	-8.9879303	8.9879303	-0.96276999	94.129593	26.151489	-0.049295545	52.026272	0.047908582	-8.9665251	0.40591678	4.7829213	1.0671645	10.715082	52.075569	6.6835241	-195.60361	-1450.3135	-0.89850003	-9.0108204	9.0108204	-0.99975997	0.99202001	5562.854	3.9343126	7.0269566	-178.4563	-1431.0796	3.93225	-8.8898296	8.8898296	-1.00808	609.93744	357.11554	252.82191	499.56226	110.37519	800.2959	565.81543	104.29362	234.48045	0.58549535	0.41450468	0.81903851	0.18096149	1.312095	0.92766142	370.26746	1.0582305	0.20442545	3.5749652	1.9424955	1.6163645	339.60938
0	Clc1ccc(c(Cl)c1)C(O)C1C(=O)N(N=C1C(F)(F)F)c1ccccc1	249	12	0.5	1	6	3.2484632	9.1429548	1548	44	12	37	74.454269	2.0122776	11	5	0.12820514	12	39	2	5	0.12820514	25	0	14.425072	9.2735023	8.1320601	5.0980763	1	403.18698	26	0	17	2	3	0	2	2	0	0	28	19.060114	10.775657	12.197396	6.9048314	0	0.41210872	5.8073549	140	1.7972246	2.0534863	-2.0534863	0.21080346	0.18796903	15.513418	49.992954	0	6.6995511	10.324173	12.949531	9.0455017	49.019615	108.18351	0	45.146946	0	13.566921	7.7675405	0.83652622	0.6815294	0.065002538	0.16347376	0.3184706	0.098471217	274.556	223.68454	21.334461	53.653667	104.52513	32.319206	2.053	-2.0539999	2.053	-2.0539999	0.21091086	0.18792599	0.83652622	0.6815294	0.065002538	0.16347376	0.3184706	0.098471217	274.556	223.68454	21.334461	53.653667	104.52513	32.319206	0.21091086	0.18792599	20.727041	8.1632652	4.3795042	17.421955	6.8112273	3.6349478	4.5640345	47.089722	19.412277	9.2580538	3	0	0	1	19	22.987961	0	0	0	252.31834	26.348633	13.566921	4.7561998	28.387018	15.775047	23.862217	0	7.5963712	16.663008	0	148.14668	6.4686494	125.93437	9.3120804	23.862217	86.928574	15.172104	9.6542244	9.7579603	141.14548	8.0155315	78.297287	52.900002	0.93835115	328.20966	429.67603	4.5577598	1.3442354	-242.13367	-1574.1599	-126.14309	-9.1712198	9.1712198	-0.77521002	65.500526	12.366406	-1.9915367	40.354458	0.017796436	-4.4590993	0.19009365	4.6389489	1.0663687	7.9328246	42.345993	2.2168996	-239.97159	-1553.4037	-149.62169	-9.5914202	9.5914202	-0.98804998	0.20208783	6095.2793	3.8881547	1.6737273	-218.93201	-1530.7051	-146.8866	-9.28088	9.28088	-1.09868	557.26044	198.66499	356.28171	508.26642	48.994041	407.85922	731.80261	157.6167	323.94336	0.35650295	0.63934505	0.91208053	0.087919466	0.73190057	1.3132147	344.92529	1.2608212	0.073616311	3.2171278	2.1837423	0.87288159	319.78125
0	O=C(Nc1cccc2c3[nH0]c(c4ccccc4)c([nH0]c3ccc12)c1ccccc1)C	249	13	0.46153846	0.85714287	7	3.4439349	9.5500164	2316	52	26	49	67.44384	1.3764049	19	5	0.094339624	28	53	1	5	0.094339624	24	0	16.462929	14.660254	9.8246193	8.2260675	0	389.45798	30	0	26	0	0	0	3	1	0	0	34	20.501425	17.380104	14.70351	11.67667	0	0.38632196	6.0874629	164	1.3495777	1.8945345	-1.8945345	0.11725771	0.17198345	47.077545	90.778992	0	8.6190128	12.949531	0	0	36.764713	147.05885	0	0	11.365152	13.566921	0.13689101	0.89677799	0.56715322	0.068063445	0.10322204	0.43284675	0.035158601	330.2991	208.89252	25.068964	38.018494	159.42508	12.949531	1.895	-1.893	1.895	-1.893	0.1171504	0.17221342	0.89677799	0.56715322	0.068063445	0.10322204	0.43284675	0.035158601	330.2991	208.89252	25.068964	38.018494	159.42508	12.949531	0.1171504	0.17221342	21.82526	9.8680553	4.7155271	14.460546	6.436831	3.0419478	3.1026697	62.531067	25.028933	11.952709	3	0	0	1	20	24.932074	0	0	5.6825762	275.37003	46.447289	0	6.0753999	0	56.840595	23.862217	0	0	0	0	285.96661	0	36.082764	12.22197	23.862217	33.57106	0	0	42.086346	264.64777	5.2587838	33.326015	54.880001	0.70678782	368.3176	551.02533	5.6325302	2.8416133	-196.40723	-1565.0442	107.83074	-8.4268198	8.4268198	-0.92207998	110.87488	9.1874714	0.60921401	78.037308	0.012862133	-3.069509	0.88399357	10.894543	0.42231309	11.8587	77.428093	2.9730945	-196.61597	-1560.988	83.020157	-8.6833801	8.6833801	-0.90386999	0.49433953	8266.585	4.6071544	2.7808559	-180.03763	-1535.7675	84.348679	-8.4842997	8.4842997	-1.07267	668.51123	408.08911	260.42212	618.96356	49.547657	773.32886	492.97906	147.66699	280.34979	0.61044466	0.38955534	0.92588359	0.074116416	1.1567926	0.73742825	408.35156	0.98839366	0.031699948	4.515017	2.2538862	0.80387527	394.03125
0	O=C1OC(=O)c2cc3ccccc3cc21	249	7	0.42857143	0.75	4	2.5796857	7.5296817	329	24	10	21	28.954453	1.3787835	6	0	0	11	23	2	0	0	10	0	7.6888466	6.4641018	4.5485473	3.7320509	0	198.177	15	0	12	0	0	0	0	3	0	0	17	10.413849	7.7067423	7.2540202	5.2828231	0	0.61261392	5.0874629	84	1.773806	1.0992615	-1.0992615	0.27470091	0.2353574	0	30.009396	0	0	0	0	29.416998	28.926888	49.019615	0	0	2.503756	27.133842	0	0.64640188	0.64417571	0.17745949	0.35359812	0.35582432	0.17613862	107.95589	107.5841	29.637598	59.054596	59.426395	29.416998	1.098	-1.099	1.098	-1.099	0.27504554	0.23566879	0.64640188	0.64417571	0.17745949	0.35359812	0.35582432	0.17613862	107.95589	107.5841	29.637598	59.054596	59.426395	29.416998	0.27504554	0.23566879	10.173011	3.7855999	1.6457143	6.6365781	2.3853457	1.007609	1.0553688	27.526758	10.391242	5.3966193	2	0	0	0	10	27.133842	0	0	0	103.68513	31.920755	0	2.1503999	0	15.490929	10.999887	0	54.095581	0	0	111.00504	0	0	5.3694	58.724319	0	0	6.37115	5.1459289	105.85911	15.490929	0	43.369999	0.79631215	167.0105	248.86848	2.812	7.3305793	-111.83295	-571.93384	-51.658531	-9.71943	9.71943	-1.3422	38.981083	11.358067	-2.2905347	24.817272	0.0000396	-2.3037665	-0.86713785	3.6727121	0.04622243	0.000129162	27.107807	7.0677457	-112.0631	-570.40485	-68.346657	-9.5254097	9.5254097	-1.36485	0.74606299	1528.4774	2.7771728	6.5804515	-103.82918	-559.59308	-67.098152	-9.7169704	9.7169704	-1.32603	372.04105	168.6881	203.35297	240.74292	131.29814	185.21953	223.48491	34.664867	38.265377	0.45341259	0.54658741	0.64708698	0.35291305	0.49784702	0.6006996	190.02678	1.1079078	0.000000065	2.5057642	1.571437	0.00063868	178.875
0	Clc1ccc(C=C(C#N)c2[nH0]c3ccccc3[nH]2)c(Cl)c1	249.5	11	0.45454547	0.83333331	6	3.2264125	8.4850798	953	31	15	30	47.922504	1.5974169	9	3	0.09375	16	32	1	4	0.125	14	1	12.281016	8.6188021	6.9474483	4.6427345	0	314.17499	21	0	16	2	0	0	3	0	0	0	23	14.819627	10.405413	10.169035	6.6742344	0	0.48250595	5.523562	110	1.5612674	1.267787	-1.267787	0.13204511	0.26607314	9.0394926	49.730728	31.490068	8.6190128	0	0	0	63.483059	95.928604	0	17.742489	5.6825762	0	0.13689101	0.97935283	0.64918119	0.020647176	0.020647176	0.35081878	0	276.03345	182.97362	5.8194671	5.8194671	98.879303	0	1.268	-1.267	1.268	-1.267	0.13170347	0.26598263	0.97935283	0.64918119	0.020647176	0.020647176	0.35081878	0	276.03345	182.97362	5.8194671	5.8194671	98.879303	0	0.13170347	0.26598263	15.879017	7.0507812	3.6734693	11.909276	5.2058377	2.6796803	2.9522743	41.821136	13.318863	8.5304632	3	0	0	2	15	17.742489	0	0	0	219.38792	24.589664	11.365152	4.9864841	0	16.78553	16.78553	47.661102	5.513495	0	0	137.97736	17.643185	78.297287	8.6719704	0	47.844887	16.78553	22.115242	14.475062	123.50229	17.643185	78.297287	52.470001	0.82587528	281.85294	380.41455	4.5510001	1.1266099	-153.4102	-911.58722	129.67525	-8.96877	8.96877	-0.93112999	46.584209	2.8611634	-0.46364507	34.652096	0.001155727	-2.2941265	-0.024832074	3.3312929	0.14239311	5.7633343	35.115742	1.6427215	-151.80687	-905.08197	102.76371	-8.9022303	8.9022303	-0.97213	0.54055095	5430.126	4.1573744	1.2264587	-136.67531	-887.888	112.28286	-9.0796099	9.0796099	-1.0327801	528.63483	221.45967	307.17514	513.6651	14.969717	280.81085	389.19092	85.715469	108.38004	0.41892752	0.58107245	0.97168231	0.028317692	0.53120011	0.73621881	306.0058	1.1098526	0.056825638	3.9975638	1.2305514	0.9529444	283.07812
0	O=[N+]([O-])c1ccc2[nH0](c3ccc(C)cc3)c([nH0]c2c1)C=Cc1ccc(NC(=O)C)cc1	249.5	15	0.46666667	0.875	8	3.730258	9.6122408	2897	48	21	51	80.061142	1.5698264	20	8	0.14814815	22	54	3	9	0.16666667	29	0	17.071939	14.005553	9.7023649	7.2914519	0	412.44901	31	0	24	0	0	0	4	3	0	0	34	21.957455	16.38854	14.901887	10.20351	0	0.36875206	6.0874629	164	1.345961	2.2194915	-2.2194915	0.12312691	0.14704493	82.248901	72.877151	11.190562	8.6190128	12.949531	6.6995511	0	94.485641	63.483059	0	0	5.6825762	47.497971	0.13689101	0.82022232	0.52057481	0.13136552	0.17977768	0.47942519	0.048412155	332.90433	211.28613	53.317436	72.966515	194.58472	19.649082	2.2190001	-2.221	2.2190001	-2.221	0.12302839	0.14678073	0.82022232	0.52057481	0.13136552	0.17977768	0.47942519	0.048412155	332.90433	211.28613	53.317436	72.966515	194.58472	19.649082	0.12302839	0.14678073	24.134949	10.950521	6.1186266	16.316496	7.2980323	4.0351739	3.8412356	62.381859	28.038139	11.830971	2	0	0	1	18	19.249496	0	0	5.6825762	272.77243	91.568901	0	5.3709202	0	49.039772	23.862217	50.935009	8.69907	0	0	201.12006	35.286369	72.165527	12.21351	30.947832	18.684622	50.935009	8.69907	30.569267	194.07503	40.545151	66.652031	92.739998	0.744066	405.87085	554.31775	5.5310001	9.2396498	-222.51451	-1676.1638	103.81184	-8.67805	8.67805	-1.00463	96.531143	11.063339	-8.9341822	59.704445	0.12615624	-6.9476519	1.5700397	6.4556131	0.34544349	17.611547	68.638626	8.3868036	-222.92232	-1662.2117	84.716072	-9.0314398	9.0314398	-0.86194003	1.0611225	11355.068	5.246984	8.9642906	-202.83598	-1641.5665	53.72805	-8.6864204	8.6864204	-1.06529	707.3526	419.76672	287.58588	567.95691	139.39569	931.4624	638.72821	132.18086	292.73416	0.5934335	0.4065665	0.80293322	0.19706675	1.316829	0.9029842	433.32748	1.0323726	0.019323634	4.6997824	2.7118068	0.65331429	399.51562
0	O=Nc1[nH0]2C=CC=Nc2[nH0]c1c1ccc2ccccc2c1	249.5	10	0.5	1	5	3.1010826	8.4954424	887	35	15	31	48.360806	1.5600259	10	2	0.05882353	16	34	3	2	0.05882353	15	0	10.970605	8.7735023	6.5226636	4.4820509	0	274.28299	21	0	16	0	0	0	4	1	0	0	24	14.23384	10.53517	10.364505	6.4494896	0	0.49641782	5.5849624	116	1.4583309	1.287087	-1.287087	0.18414296	0.20619448	35.700371	42.653858	6.6995511	0	26.872137	0	0	39.812149	73.529427	16.965525	0	11.365152	0	0	0.84922093	0.55864853	0.044815592	0.15077904	0.44135144	0.10596345	215.36089	141.67224	11.365152	38.237289	111.92592	26.872137	1.286	-1.2869999	1.286	-1.2869999	0.18429238	0.2059052	0.84922093	0.55864853	0.044815592	0.15077904	0.44135144	0.10596345	215.36089	141.67224	11.365152	38.237289	111.92592	26.872137	0.18429238	0.2059052	14.583333	6.2456746	2.6988754	9.1411896	3.8133569	1.6146108	1.6599342	40.02993	16.510071	7.901135	4	0	0	0	13	39.215939	0	0	0	173.69258	33.57169	0	4.2877998	0	18.684622	17.214357	24.098869	0	36.610088	0	152.23372	17.214357	4.2270131	8.4105997	0	55.294712	24.098869	0	15.315264	141.14548	17.214357	17.214357	59.610001	0.76173705	253.59818	360.07571	3.717	2.3623888	-144.38652	-914.6601	148.72406	-8.7357597	8.7357597	-1.37775	63.147251	9.627903	-0.57386589	44.634048	0.017188625	-3.1586709	-0.17883976	4.5924368	0.13906382	4.4545145	45.207912	2.6680992	-144.56511	-912.23462	110.44225	-8.5851297	8.5851297	-1.33312	0.10485328	3753.2629	3.6991765	2.7579038	-129.57875	-889.54962	124.23128	-8.8098602	8.8098602	-1.44635	480.35614	256.77231	223.58385	424.08188	56.274273	330.20917	287.75241	33.188454	42.456764	0.53454566	0.46545434	0.88284886	0.11715115	0.68742573	0.59903973	274.73105	1.0835872	0.02418204	3.8458145	1.5097271	0.5980463	253.125
0	O=Nc1ccc2c(O)ccc(N=O)c2c1O	250	7	0.42857143	0.75	4	2.5991747	7.7389965	394	28	10	22	39.378441	1.789929	6	4	0.17391305	11	23	2	4	0.17391305	10	0	7.914752	5.309401	4.3309426	3.0713673	0	218.168	16	0	10	0	0	0	2	4	0	0	17	11.706742	6.2925286	7.6850705	4.2996597	0	0.56510133	5.0874629	82	2.1716626	1.1986735	-1.1986735	0.18139012	0.29968417	4.4170794	25.520063	21.857622	0	20.648346	0	0	70.790138	0	33.931049	0	0	0	15.535081	0.81222862	0.62406152	0.080618218	0.18777137	0.37593848	0.10715315	156.51595	120.25627	15.535081	36.183426	72.443108	20.648346	1.198	-1.198	1.198	-1.198	0.18113522	0.29966611	0.81222862	0.62406152	0.080618218	0.18777137	0.37593848	0.10715315	156.51595	120.25627	15.535081	36.183426	72.443108	20.648346	0.18113522	0.29966611	12.456747	5.1041665	2.2041523	8.2237921	3.2658591	1.3773131	1.6786091	27.008759	8.4752417	5.4328084	6	0	0	2	6	55.701572	0	0	0	67.651054	30.316141	27.133842	3.0467999	50.770454	0	0	48.197739	0	39.64912	0	75.718666	0	16.000351	5.8187599	0	90.419571	48.197739	10.486856	10.659424	70.572739	0	0	99.32	0.87710571	192.69937	248.73625	2.5420001	4.7469954	-132.45705	-693.88226	-23.0327	-8.9749403	8.9749403	-1.5314	56.95908	3.8815525	-0.32979271	39.69841	0.01406699	-4.2423043	0.10783051	6.5620041	0.41349569	6.6952143	40.028202	3.6806033	-132.80305	-687.50244	-38.69104	-8.6600199	8.6600199	-1.34762	0.99625349	1683.9131	2.7782052	6.0538387	-120.17807	-672.95392	-5.8318601	-8.9611197	8.9611197	-1.57006	370.95932	151.56248	219.39685	301.46811	69.491211	181.57185	262.83743	67.834358	81.265564	0.40856901	0.59143102	0.8126716	0.18732838	0.48946568	0.70853436	202.20341	1.2196673	0.011184381	2.286304	1.842989	0.24179091	178.875
0	O=C1OC(=O)C23Cc4cc5CCc5cc4CC13Cc1ccccc1C2	250	10	0.40000001	0.66666669	6	3.0179353	9.0363398	1238	54	12	43	55.408352	1.2885664	18	0	0	12	48	2	0	0	34	0	13.931487	12.706742	9.0840816	8.2675848	1	330.383	25	0	22	0	0	0	0	3	0	0	30	16.81119	14.104083	12.11174	10.140543	0	0.45618612	5.9068904	158	1.3930377	1.4715964	-1.4715964	0.1883748	0.17927909	51.184631	25.592316	0	0	0	29.416998	0	65.459114	73.529427	0	0	2.503756	27.133842	0	0.78511542	0.61358738	0.10784364	0.21488456	0.38641262	0.10704093	215.76549	168.62614	29.637598	59.054596	106.19395	29.416998	1.47	-1.469	1.47	-1.469	0.18843538	0.1797141	0.78511542	0.61358738	0.10784364	0.21488456	0.38641262	0.10704093	215.76549	168.62614	29.637598	59.054596	106.19395	29.416998	0.18843538	0.1797141	16	5.287797	1.9591837	12.104835	3.9505348	1.449955	1.9128228	53.128273	23.509726	9.3270655	2	0	0	0	20	27.133842	0	0	0	202.95317	31.920755	0	2.73862	0	15.490929	58.724319	0	19.113449	113.21043	0	105.85911	0	0	9.1072998	58.724319	0	0	19.113449	0	219.06953	15.490929	0	43.369999	0.74148339	274.8201	445.57031	2.938	5.999557	-174.50764	-1358.1029	-32.889278	-9.3933401	9.3933401	-0.11291	73.900681	10.815566	-3.3154156	46.050625	0.038994048	-6.6366768	-0.37504715	6.3822064	0.12398284	10.988338	49.366039	5.530941	-174.85655	-1346.3776	-44.325329	-9.5178299	9.5178299	-0.38971999	0.87680095	3976.3923	3.4692514	5.6249433	-163.23051	-1336.9668	-54.098728	-9.5050001	9.5050001	-0.18591	535.2356	306.23923	228.99634	442.6658	92.569778	450.17166	336.39563	77.242882	113.77604	0.57215786	0.42784217	0.82704854	0.17295147	0.84107202	0.62850016	325.06393	1.0625917	0.21776344	3.1837709	1.5308316	1.4857107	310.92188
0	O=C(NC1C(NC(=O)C)C2(C)CCC1C2(C)C)C	250	7	0.42857143	0.75	4	2.6614404	8.0865479	536	31	0	42	59.135262	1.4079825	24	9	0.20930232	0	43	2	9	0.20930232	41	0	11.962761	10.146264	6.7414174	5.2558188	0	252.358	18	0	14	0	0	0	2	2	0	0	19	13.715178	10.300965	8.1982126	5.4105191	0	0.52150291	5.2479277	100	2.2844038	1.5565466	-1.5565466	0.14014682	0.22562943	122.80308	14.822693	0	17.238026	25.899061	0	0	17.402626	56.243034	0	0	0	27.133842	0.27378201	0.81084585	0.35857877	0.097253561	0.18915413	0.64142126	0.091900565	228.50946	101.05328	27.407623	53.306686	180.76286	25.899061	1.559	-1.557	1.559	-1.557	0.13983323	0.22543353	0.81084585	0.35857877	0.097253561	0.18915413	0.64142126	0.091900565	228.50946	101.05328	27.407623	53.306686	180.76286	25.899061	0.13983323	0.22543353	14.409972	4.528616	2.0767982	12.963723	4.0472674	1.8470006	2.9148695	44.447033	29.472967	7.031322	2	0	0	2	12	27.133842	0	0	11.365152	194.26688	25.899061	0	1.4519	36.0215	10.517568	55.68837	0	4.4107962	0	0	0	37.736813	166.63008	6.9821401	47.724434	0	40.432297	7.9639373	0	37.736813	10.517568	166.63008	58.200001	0.69511628	281.81613	363.04428	1.39	3.2653613	-137.84294	-1014.9326	-88.446281	-9.4669199	9.4669199	1.19753	306.31348	197.58786	-6.3553553	60.240963	0.2787745	-0.3440032	1.9271708	38.309353	2.5123205	8.4508572	66.500023	1.694541	-138.30922	-990.31061	-67.562508	-9.5216198	9.5216198	0.47093001	0.62989813	2107.1987	2.8896432	3.2210984	-127.57841	-986.62469	-96.591232	-8.6923904	8.6923904	0.80230999	473.41605	375.48846	97.927589	414.0491	59.366943	585.38647	152.47325	277.56088	432.91324	0.79314691	0.20685312	0.8745988	0.12540121	1.236516	0.3220703	287.36926	0.96016359	0.25115606	2.3823533	1.9828137	1.1939275	262.82812
0	Clc1ccccc1C=N[nH0]1c(S)[nH0][nH0]c1CC[nH0]1c2ccccc2[nH0]c1C	250	14	0.5	1	7	3.5803854	9.2066164	2004	41	20	44	74.507729	1.6933573	17	7	0.14893617	21	47	1	8	0.17021276	25	0	16.269182	11.110366	9.2979774	5.2969289	1	396.90601	27	0	19	1	0	0	6	0	0	1	30	18.802753	12.819627	13.13103	7.1935067	0	0.41024774	5.9068904	144	1.2849469	1.7708788	-1.7708788	0.11807557	0.18483146	58.479626	68.533493	18.971661	11.190562	13.166624	0	0	55.51239	90.856468	45.205067	9.4210396	5.6825762	0	0	0.9500047	0.54818791	0.015072366	0.049995292	0.45181209	0.034922928	358.17032	206.67754	5.6825762	18.849201	170.34196	13.166624	1.772	-1.772	1.772	-1.772	0.11794583	0.18453725	0.9500047	0.54818791	0.015072366	0.049995292	0.45181209	0.034922928	358.17032	206.67754	5.6825762	18.849201	170.34196	13.166624	0.11794583	0.18453725	20.280001	9.212018	4.6094184	15.717289	7.0646863	3.5073771	4.1125083	56.455482	27.88452	11.016035	4	0	0	0	16	33.945694	0	0	0	279.97867	48.946854	0	4.0678902	0	53.787209	17.214357	0	7.8414154	82.331604	0	148.93436	0	90.914238	11.0438	0	70.450218	0.69307917	7.8414154	7.7888803	178.45346	0	135.79613	99.690002	0.79969412	377.0195	496.32227	5.0739999	8.0394011	-193.89215	-1459.0653	209.59633	-8.65516	8.65516	-1.15582	57.023853	8.8366385	-1.2495337	39.571457	0.13322894	-3.1294436	0.69165641	3.7151017	0.33220127	4.0757718	40.820992	8.6602345	-194.84601	-1454.98	136.54623	-8.6018496	8.6018496	-1.39836	0.59332055	7333.6069	4.2984805	8.909832	-172.84111	-1422.3795	158.38429	-8.6024504	8.6024504	-1.51126	636.95709	330.46124	306.49585	615.42932	21.527775	585.57733	543.11066	23.965399	42.466686	0.51881242	0.48118758	0.96620214	0.033797842	0.9193356	0.85266441	401.7301	1.0826401	0.10703391	3.8689871	1.9718833	1.2657793	366.60938
0	Clc1ccccc1C1SCC(=O)N1NC(=O)CC[nH0]1c2ccccc2[nH0]c1C	250	14	0.5	1	7	3.59003	9.3129587	2179	44	15	47	83.916489	1.7854573	19	7	0.14	16	50	2	7	0.14	32	0	16.834248	11.817472	10.364877	5.6504827	1	414.91699	28	0	20	1	0	0	4	2	0	1	31	19.672998	13.396976	13.541714	7.5268402	0	0.39893496	5.9541965	150	1.3025886	2.2176273	-2.2176273	0.11405025	0.14757179	67.010399	62.464951	16.312584	8.6190128	12.949531	12.949531	0	55.51239	90.856468	19.760618	0	5.6825762	31.009195	0	0.83663172	0.52938348	0.095769152	0.16336827	0.47061649	0.06759911	320.53641	202.82124	36.691772	62.590836	180.30602	25.899061	2.2179999	-2.2160001	2.2179999	-2.2160001	0.11406673	0.14756317	0.83663172	0.52938348	0.095769152	0.16336827	0.47061649	0.06759911	320.53641	202.82124	36.691772	62.590836	180.30602	25.899061	0.11406673	0.14756317	21.240376	9.4276857	4.6944447	17.570686	7.7409887	3.8341825	4.8576598	58.953068	30.006933	11.239326	3	0	0	1	17	32.816418	0	0	9.4210396	274.51544	50.488728	0	3.8538201	17.888229	32.203979	47.724434	17.233564	5.513495	0	0	148.93436	21.215532	123.13378	11.13837	47.724434	21.686415	17.888229	7.8606229	7.7888803	178.45346	27.751131	104.6942	67.230003	0.80894017	383.12726	512.91431	3.7249999	4.5723848	-210.56505	-1650.3389	67.202988	-8.6949301	8.6949301	-0.44038999	58.08041	8.9214163	0.55716527	38.064449	0.10371798	-5.4017048	0.44679192	4.2494817	0.71752101	6.2945509	37.507286	3.3632274	-211.63943	-1638.1782	21.445221	-8.7002201	8.7002201	-0.47297001	0.56726003	7051.7642	4.1225724	4.816884	-190.78772	-1610.4877	26.905121	-8.6796398	8.6796398	-0.67162001	630.93823	346.83569	284.10254	579.90314	51.035069	769.28156	629.57117	62.733162	139.71036	0.54971421	0.45028582	0.91911238	0.080887586	1.2192661	0.99783337	414.0882	1.1001196	0.17136663	3.4471388	2.1117463	1.4269933	377.15625
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccc(OC)cc1	250	14	0.5	1	7	3.465517	9.3313704	1980	50	12	45	72.652969	1.6145104	17	6	0.125	12	48	5	7	0.14583333	31	0	15.262538	12.196153	8.5619364	5.7260675	0	375.384	28	0	21	0	0	0	3	4	0	0	31	19.836134	14.137464	13.507239	8.0993195	0	0.39893496	5.9541965	152	1.4700313	2.4003627	-2.4003627	0.11414278	0.14928742	63.241043	79.2183	6.6995511	8.6190128	10.324173	25.899061	0	51.228157	61.274521	0	9.4210396	3.8753545	27.133842	10.271297	0.78302753	0.45689183	0.11556516	0.21697247	0.54310817	0.10140731	279.70163	163.20421	41.280491	77.503731	194.00114	36.223236	2.398	-2.3989999	2.398	-2.3989999	0.11426189	0.14922884	0.78302753	0.45689183	0.11556516	0.21697247	0.54310817	0.10140731	279.70163	163.20421	41.280491	77.503731	194.00114	36.223236	0.11426189	0.14922884	21.240376	9.0133333	4.1259766	14.708885	6.1494427	2.7852483	3.2304089	54.803482	25.056519	10.29051	4	0	0	2	15	36.554882	0	0	9.4210396	220.6685	58.71896	13.566921	2.5100999	32.012432	13.274315	47.724434	25.385227	6.37115	91.315216	0	146.3889	17.643185	8.0001755	10.59495	47.724434	27.662895	46.39777	17.985727	8.0001755	141.14548	30.9175	68.281059	91.230003	0.76847053	357.20535	488.48196	3.0650001	6.8948689	-209.06972	-1547.8811	6.3598099	-8.6858101	8.6858101	-0.99453002	109.60899	32.050484	-0.85688668	55.962948	0.035306431	-8.0407572	0.57354957	4.7110772	0.62718505	16.275629	56.819836	6.2327833	-209.56593	-1535.528	-36.028118	-8.8113203	8.8113203	-1.01215	1.1493855	6927.918	4.2959924	6.9295673	-191.1747	-1515.6504	-29.094931	-8.6714096	8.6714096	-1.0494601	626.35339	407.08984	219.26357	508.96353	117.3899	976.20148	526.01331	187.82628	450.18817	0.64993632	0.35006365	0.81258202	0.18741798	1.5585474	0.83980268	378.31451	1.0824807	0.098851897	4.2403245	1.8921336	1.3331885	346.78125
0	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[N+](C)(C)(C)C1CCCCC([N+](C)(C)C)CCCC1	250	9	0.55555558	1.25	4	2.8098655	9.4268522	1435	76	12	90	159.48074	1.7720083	40	14	0.15555556	12	90	6	14	0.15555556	72	0	28.414141	19.120956	15.082853	7.9423943	0	712.66998	50	0	28	0	0	0	8	14	0	0	50	38.722885	20.258783	22.892567	9.2323132	0	0.2422922	6.643856	244	0.0000000175	5.5891171	-5.5891171	0.050807983	0.14665608	119.96847	321.28113	0	0	0	40.197308	0	34.805252	0	0	0	0	203.58629	27.133842	0.63731259	0.35546884	0.30887374	0.36268741	0.64453113	0.053813651	476.05487	265.52539	230.72012	270.91745	481.4469	40.197308	5.5840001	-5.5840001	5.5840001	-5.5840001	0.0508596	0.14684814	0.63731259	0.35546884	0.30887374	0.36268741	0.64453113	0.053813651	476.05487	265.52539	230.72012	270.91745	481.4469	40.197308	0.0508596	0.14684814	48.02	21.777779	16.1047	38.255131	17.26461	12.724126	13.209199	95.979721	58.460281	16.843691	0	2	2	0	26	27.133842	27.133842	0	0	430.66602	260.70062	0	6.3804002	0	42.513699	93.330627	305.61005	0	197.38312	0	70.572739	150.94725	16.540485	17.365219	127.88039	0	305.61005	7.9639373	16.540485	221.51997	0	197.38312	321.04001	0.84132117	746.97229	847.08435	6.1399999	161.26331	-444.48428	-3968.771	149.90999	-5.4379001	5.4379001	-4.3871298	237.60822	45.011921	38.509251	142.24875	1.5642313	-254.00156	3.4242554	23.189234	29.07543	22.16983	103.7395	160.35144	-445.86725	-3934.1121	281.58679	-5.4499502	5.4499502	-4.6548901	37.544098	57412.602	8.9755154	161.19919	-404.19745	-3899.0405	28.95664	-5.64221	5.64221	-4.8120198	1085.2319	605.229	470.70651	606.50873	478.72318	3379.5989	2628.425	134.52251	751.17371	0.55769557	0.43373817	0.55887479	0.44112524	3.114172	2.421994	709.76611	1.1368047	0.015909061	8.8345947	1.6465786	1.1143173	626.90625
0	O=C(Nc1cc2N(C(=O)c3ccccc3)C(Cc2cc1C=Cc1ccccc1)c1ccccc1)c1ccccc1	250	15	0.46666667	0.875	8	3.694119	10.40351	5187	65	30	68	89.224236	1.3121212	28	8	0.10958904	30	73	3	9	0.12328767	40	0	21.904573	20.140863	13.372256	11.758595	0	520.63196	40	0	36	0	0	0	2	2	0	0	45	27.312979	24.028522	19.669836	16.698639	0	0.31237534	6.4918532	214	1.2011169	2.5515187	-2.5515187	0.10168368	0.12602551	12.947851	123.17971	0	8.6190128	0	25.899061	0	91.064896	220.58827	0	0	0	27.133842	0.13689101	0.89565742	0.66511804	0.053517196	0.10434257	0.33488196	0.050825372	456.39975	338.92389	27.270733	53.169796	170.64565	25.899061	2.5550001	-2.5510001	2.5550001	-2.5510001	0.10136987	0.12622501	0.89565742	0.66511804	0.053517196	0.10434257	0.33488196	0.050825372	456.39975	338.92389	27.270733	53.169796	170.64565	25.899061	0.10136987	0.12622501	30.044445	14.650364	7.3948789	20.402266	9.8417521	4.9303665	5.0198507	85.834206	35.165794	16.051928	2	0	0	1	32	27.133842	0	0	5.6825762	415.16315	39.298164	0	8.1489697	3.1243138	28.528318	0	0	66.837883	18.868406	0	388.15005	39.268337	5.513495	16.24567	47.724434	0	3.1243138	23.095419	23.524246	407.01846	45.803936	0	49.41	0.69224656	509.56955	752.09039	8.5	3.7321663	-262.16901	-2500.0085	108.61471	-8.2183704	8.2183704	-0.38712001	155.55482	26.440723	-0.56632483	90.96122	0.25026757	-2.1567943	1.490519	9.5128002	1.7126442	26.899296	91.52755	3.4284656	-262.49866	-2471.3586	89.859093	-8.5638504	8.5638504	-0.27989	0.39453897	13180.896	5.031611	3.1723325	-243.08795	-2458.9324	80.956017	-8.3519802	8.3519802	-0.39985999	838.14807	464.8309	373.31717	795.75635	42.391716	1187.6429	952.33209	91.513718	235.31082	0.55459279	0.44540718	0.94942218	0.050577838	1.4169847	1.1362337	556.6994	0.99603766	0.086795717	4.1596589	3.2325621	1.2254817	522.70312
0	O=C(Nc1ccccc1CCc1ccccc1NC(=O)C)C	250	11	0.45454547	0.83333331	6	3.3233581	8.6264458	1141	29	12	42	60.980122	1.4519076	20	9	0.20930232	12	43	2	9	0.20930232	29	0	12.849512	11.033015	7.2700558	5.8618073	0	296.37	22	0	18	0	0	0	2	2	0	0	23	15.949383	12.53517	10.558551	7.7708569	0	0.4530769	5.523562	106	1.833728	1.7210463	-1.7210463	0.12907334	0.18949229	93.548317	34.123089	0	17.238026	25.899061	0	0	46.329514	73.529427	0	0	0	27.133842	0.27378201	0.83240849	0.46299312	0.086167157	0.16759153	0.53700686	0.08142437	264.76837	147.26656	27.407623	53.306686	170.80849	25.899061	1.722	-1.722	1.722	-1.722	0.12891985	0.18931475	0.83240849	0.46299312	0.086167157	0.16759153	0.53700686	0.08142437	264.76837	147.26656	27.407623	53.306686	170.80849	25.899061	0.12891985	0.18931475	18.340265	9.333333	6.2040815	13.312138	6.6623597	4.3751779	4.0313749	48.819859	25.10014	8.8489113	2	0	0	2	14	27.133842	0	0	11.365152	221.31892	39.298164	0	3.38854	0	46.53907	47.724434	0	6.37115	37.736813	0	141.14548	0	72.165527	8.8899403	47.724434	0	0	6.37115	41.534996	178.88228	10.517568	66.652031	58.200001	0.69676608	318.07504	425.35077	2.6199999	0.80904078	-157.61502	-1083.8632	-33.08569	-8.7894497	8.7894497	0.15449999	63.354317	9.3081646	-5.7446752	43.708931	0.020768054	-2.8964088	1.2903804	6.0237722	1.9074495	3.0023022	49.453606	2.934782	-157.95699	-1079.214	-23.422951	-8.8215303	8.8215303	-0.02602	0.077217557	4870.5688	4.0538974	0.69084078	-145.39606	-1063.6986	-42.929611	-8.7517004	8.7517004	0.019470001	584.39984	386.01083	198.38899	500.57855	83.821281	664.71069	341.62585	187.62186	323.08484	0.66052526	0.33947477	0.85656857	0.1434314	1.1374245	0.58457553	341.39252	0.98115456	0.15962563	3.3796551	2.1138389	1.3502796	302.0625
0	O=[N+]([O-])c1cccc(c1)C=Cc1cc(C=Cc2ccccc2N)c([N+](=O)[O-])cc1[N+](=O)[O-]	250	15	0.46666667	0.875	8	3.697691	9.7245989	3112	50	18	48	82.46093	1.717936	16	8	0.16	18	50	5	10	0.2	27	0	16.451385	12.082904	9.1797256	7.1247854	0	432.392	32	0	22	0	0	0	4	6	0	0	34	23.250347	14.518297	15.256927	10.215476	0	0.35236704	6.0874629	162	1.6026181	2.4401557	-2.4401557	0.11665948	0.12367331	31.209358	88.471489	17.238026	0	0	20.098654	0	53.436695	85.784325	0	0	0	101.79314	6.6511192	0.6823613	0.6119985	0.26797348	0.3176387	0.38800147	0.049665201	276.13989	247.66528	108.44427	128.54292	157.01753	20.098654	2.4419999	-2.438	2.4419999	-2.438	0.11670762	0.12387203	0.6823613	0.6119985	0.26797348	0.3176387	0.38800147	0.049665201	276.13989	247.66528	108.44427	128.54292	157.01753	20.098654	0.11670762	0.12387203	26.602076	12.63015	7.4978456	17.891092	8.37607	4.9233642	4.6830325	58.600689	20.599312	11.384728	0	0	0	1	21	0	0	0	17.742489	242.23718	128.59135	0	5.3341999	32.897186	21.256849	0	152.80502	12.7423	0	0	176.43184	70.572739	11.02699	12.15576	21.256849	0	152.80502	12.7423	11.02699	209.32903	70.572739	0	163.48	0.81413126	404.6828	531.10846	6.3520002	8.0721607	-250.44273	-1829.9602	125.25736	-8.63659	8.63659	-1.80968	118.45817	14.057906	-8.4391842	58.353237	0.056588404	-15.001869	2.0550613	5.7720981	1.8929749	38.163277	66.792419	9.1823368	-250.92735	-1806.4592	155.13313	-9.0485497	9.0485497	-1.8382	2.0586584	11846.131	5.2341895	8.3700619	-227.79936	-1794.7887	88.152634	-8.67694	8.67694	-1.90351	693.72998	346.25476	347.47525	461.0773	232.65271	845.55414	847.14465	1.2204813	1.5905143	0.49912035	0.50087965	0.66463506	0.33536491	1.2188519	1.2211446	426.57379	1.1362851	0.027869746	4.8176808	2.1402144	0.80427492	380.53125
0	[S+2]([O-])([O-])(O)c1cccc(c1)C(=O)Nc1ccccc1.Nc1ccccc1	250	10	0.69999999	2.3333333	3	3.1094482	8.3311825	786	31	18	44	74.445717	1.6919482	18	6	0.13333334	18	45	1	6	0.13333334	26	0	14.556957	10.582904	9.0456285	5.8927345	0	370.42899	26	0	19	0	0	0	2	4	0	1	27	18.993353	12.786246	12.359192	8.5993195	0	0.40176207	5.7548876	126	0.0000000135	2.2545521	-2.2545521	0.13214374	0.14288431	27.862545	82.294479	28.750809	8.6190128	0	17.134132	0	61.274521	85.784325	0	0	32.016521	23.775803	6.7880106	0.78703064	0.56008309	0.16719292	0.21296936	0.43991694	0.045776449	294.58569	209.63918	62.580334	79.71447	164.66098	17.134132	2.2579999	-2.2539999	2.2579999	-2.2539999	0.1319752	0.14285715	0.78703064	0.56008309	0.16719292	0.21296936	0.43991694	0.045776449	294.58569	209.63918	62.580334	79.71447	164.66098	17.134132	0.1319752	0.14285715	22.29081	11.111111	8.2799997	17.103909	8.4289122	6.2300944	5.544898	53.750275	27.111727	10.241605	4	0	0	3	16	45.583443	0	0	23.425066	227.71207	37.861416	16.008261	2.8887	55.827938	71.441223	8.583149	0	27.047791	1.5507339	0	247.00458	0	5.513495	10.10962	72.033905	22.930752	1.5507339	3.185575	23.524246	279.90176	5.2587838	8.583149	109.49	0.77782285	374.30017	476.23825	3.089	6.3108044	-198.14597	-1316.7133	-76.288528	-8.6443596	8.6443596	-1.11553	66.907188	11.03888	-6.8467593	42.342621	0.039312143	-8.6284094	0.54279298	3.905515	5.3230433	9.0380688	49.189381	5.1201921	-199.80186	-1305.0027	77.647636	-8.8351803	8.8351803	-1.9172	1.6973429	11660.77	5.6106234	5.9213085	-182.68036	-1286.9438	-80.804939	-8.7480202	8.7480202	-1.01923	655.39844	372.49515	282.90332	524.02014	131.37833	841.09406	637.66406	89.591827	203.42995	0.56834912	0.43165088	0.79954433	0.20045565	1.2833323	0.97294104	400.34586	1.0747294	0.046858542	5.3108048	1.4568406	1.1496211	344.67188
0	[S+2]([O-])([O-])(Oc1cc(N)ccc1C=Cc1ccc(N)cc1O[S+2]([O-])([O-])c1ccccc1)c1ccccc1	250	17	0.47058824	0.8888889	9	3.831023	10.061364	4268	57	24	58	99.934196	1.7230034	22	10	0.16393442	24	61	1	11	0.18032786	36	0	20.445986	14.392304	13.418462	8.2081184	0	522.60199	36	0	26	0	0	0	2	6	0	2	39	25.760939	17.346724	17.137796	11.882143	0	0.3281796	6.2854023	190	1.3629601	2.7304125	-2.7304125	0.10902596	0.11069903	79.335754	76.776947	57.501617	0	0	8.3692026	0	53.436695	122.54904	0	0	64.033043	9.8901939	13.302238	0.80297667	0.54248571	0.17977417	0.19702333	0.45751429	0.017249161	389.60007	263.21121	87.225479	95.594681	221.98352	8.3692026	2.7260001	-2.73	2.7260001	-2.73	0.10931768	0.11062271	0.80297667	0.54248571	0.17977417	0.19702333	0.45751429	0.017249161	389.60007	263.21121	87.225479	95.594681	221.98352	8.3692026	0.10931768	0.11062271	28.994083	12.901786	8.0126028	23.519951	10.399959	6.4302926	6.7946258	73.241447	39.514553	13.962085	4	0	0	2	22	64.033043	0	0	35.484978	297.33917	63.231903	0	4.5567999	82.885201	96.343376	17.166298	0	6.37115	3.1014678	0	282.29095	35.286369	16.000351	13.91484	96.343376	17.090828	3.1014678	16.858006	5.513495	348.08533	35.286369	17.166298	138.78	0.81113446	485.19473	644.28528	5.224	0.40652922	-275.53528	-2329.5435	-86.9701	-7.9416699	7.9416699	-0.98883998	101.57119	17.910624	-6.9603229	61.614883	0.05778151	-9.9892836	0.66721982	5.6980243	1.223562	15.622652	68.575211	1.3027245	-278.56329	-2299.7007	205.55878	-8.6491003	8.6491003	-1.90223	0.046184894	12744.431	4.9382682	0.9841001	-254.76559	-2273.793	-85.969337	-8.2087297	8.2087297	-0.80324	761.48798	422.09976	339.38824	615.06366	146.42432	1150.6439	926.52997	82.711494	224.11397	0.55430913	0.44569087	0.80771291	0.19228709	1.5110466	1.2167361	513.76105	1.1241019	0.031870291	4.1665969	3.118432	0.7438314	464.90625
0	O=C1CC2C(=C)C(=O)C3(C1C14C(=O)OC3CC4C(C)(C)CCC1=O)C2O	250.10001	8	0.5	1	4	2.7231827	9.1938953	1211	69	0	48	68.022369	1.4171326	22	3	0.057692308	0	52	5	4	0.07692308	47	0	14.91074	12.422285	9.2962151	7.781693	1	358.38998	26	0	20	0	0	0	0	6	0	0	30	18.809036	13.10193	12.106803	8.4035549	0	0.43230852	5.9068904	166	1.7661102	2.1675272	-2.1675272	0.12775302	0.17996679	89.914192	26.871401	8.458519	16.917038	10.324173	14.708499	0	19.611166	59.796623	0	0	0	54.267685	10.271297	0.71211839	0.46264219	0.20742707	0.28788161	0.53735781	0.080454536	221.56894	143.94676	64.538979	89.571655	167.19382	25.032671	2.1689999	-2.168	2.1689999	-2.168	0.12770863	0.17988929	0.71211839	0.46264219	0.20742707	0.28788161	0.53735781	0.080454536	221.56894	143.94676	64.538979	89.571655	167.19382	25.032671	0.12770863	0.17988929	18.055555	5.1263795	1.7107438	15.109322	4.2575774	1.4131497	2.4741964	54.681446	29.798553	8.973402	5	0	0	1	16	54.267685	0	0	0	177.21053	42.587814	13.566921	0.99860001	25.385227	24.808296	119.38605	0	13.232388	3.185575	0	0	75.473625	98.752823	8.7632799	106.44875	25.385227	13.232388	16.122873	0	75.473625	24.808296	98.752823	97.739998	0.79466259	311.14059	450.99643	-0.24600001	3.8194845	-207.23805	-1678.0128	-45.90704	-9.3112602	9.3112602	-0.45572999	1034.9293	613.79974	-3.581985	206.20689	1.348907	-10.113702	-13.695788	192.55663	0.60812712	35.682995	209.59486	3.3959365	-207.94875	-1663.963	-65.812187	-9.0334501	9.0334501	-0.82975	1.2623396	3245.8733	3.009455	6.4063849	-193.78485	-1600.2408	-164.25262	-9.5995302	9.5995302	-0.53974998	498.66739	305.23245	193.43495	373.19354	125.47386	662.04919	419.36697	111.7975	242.68222	0.61209625	0.38790375	0.74838167	0.25161836	1.3276368	0.84097528	321.27847	1.1281767	0.30678287	2.635916	1.5348743	1.4599807	317.67188
0	O=C1C(=COc2ccccc21)C=C1C(=O)c2ccccc2C1=C1C(=O)c2ccccc2C1=O	250.5	13	0.46153846	0.85714287	7	3.4416094	9.8371782	2868	64	18	47	61.547131	1.3095133	14	1	0.01923077	18	52	7	3	0.057692308	27	0	17.124146	15.082904	10.354399	9.0980759	1	430.41498	33	0	28	0	0	0	0	5	0	0	38	22.689505	17.982399	16.05855	12.840901	0	0.36513498	6.2479277	190	1.2706103	2.1521666	-2.1521666	0.092053317	0.1465753	13.251238	91.095886	0	33.834076	0	0	0	38.973251	122.54904	0	0	0	54.267685	2.503756	0.84074211	0.61236769	0.15925787	0.15925787	0.38763231	0	299.70349	218.29373	56.771439	56.771439	138.1812	0	2.152	-2.1489999	2.152	-2.1489999	0.092007436	0.1465798	0.84074211	0.61236769	0.15925787	0.15925787	0.38763231	0	299.70349	218.29373	56.771439	56.771439	138.1812	0	0.092007436	0.1465798	23.401663	9.465066	3.8939967	14.942085	5.9505944	2.420553	2.6943722	62.625103	21.052898	12.054584	4	0	0	0	23	54.267685	0	0	0	247.44576	44.796352	0	4.8013	10.999887	22.750444	0	0	111.37674	9.5567245	0	252.24802	0	5.2434282	12.0362	95.448868	10.999887	0	30.728027	3.185575	249.06244	22.750444	0	77.510002	0.76984537	356.47495	559.09277	4.0279999	1.1789699	-233.06779	-1829.6686	5.5369101	-9.2908897	9.2908897	-1.31036	134.82141	51.515533	-1.7084881	63.562771	0.53002417	-7.143898	-1.0188236	5.8038216	0.23577568	14.428091	65.271255	1.4423571	-233.44119	-1811.8749	-27.98068	-9.1395302	9.1395302	-1.1794699	0.60055429	8749.5801	4.5086851	1.7094865	-216.7002	-1799.0208	-23.700939	-9.3168802	9.3168802	-1.37387	661.53851	357.33652	304.202	574.07349	87.465012	768.98816	653.7301	53.134495	115.25804	0.54015976	0.45984021	0.86778545	0.13221455	1.1624238	0.98819661	405.12082	1.0830604	0.059329573	4.2361856	2.5596159	1.0318358	397.40625
0	[Cl+3]([O-])([O-])([O-])[O-].O=C(Nc1ccccc1)c1cc([o+]c(c1)C(C)(C)C)C(C)(C)C	250.5	10	0.89999998	9	1	3.1881735	8.8154621	1198	34	12	54	86.604156	1.6037806	26	11	0.2037037	12	54	1	11	0.2037037	41	0	17.624836	13.541451	9.779397	6.8153839	0	411.88199	28	0	20	1	0	0	1	6	0	0	28	21.750711	14.836499	12.570517	8.3601732	0	0.37123233	5.8073549	140	0.0000000324	2.3476532	-2.3476532	0.14413625	0.13721681	83.476501	56.57605	0	8.6190128	0	12.949531	16.917038	136.99588	36.764713	14.74075	0	67.279411	13.566921	0.13689101	0.75257999	0.60149759	0.18075696	0.24742004	0.39850244	0.066663072	337.17291	269.48456	80.983223	110.84979	178.53813	29.86657	2.348	-2.348	2.348	-2.348	0.1439523	0.13713799	0.75257999	0.60149759	0.18075696	0.24742004	0.39850244	0.066663072	337.17291	269.48456	80.983223	110.84979	178.53813	29.86657	0.1439523	0.13713799	26.035715	10.346939	10.5625	22.122105	8.7358141	8.8774958	6.9019499	60.628616	37.469383	10.650142	5	0	2	1	17	78.342575	0	17.244507	5.6825762	304.05945	36.56612	0	4.9327998	0	23.269535	100.00406	0	37.945435	9.5073462	0	123.50229	0	202.71283	9.7656202	133.37363	0	0	14.083217	20.767498	123.50229	5.2587838	199.95609	110.52	0.77881593	448.02267	528.85663	6.382	25.216869	-234.25789	-1813.3851	237.91373	-9.6844997	9.6844997	-3.5297401	77.543472	14.543262	-7.8076839	43.747757	0.14890689	-37.159683	0.92479563	5.8064013	9.7265577	12.372351	51.555443	26.435064	-234.02736	-1794.1067	328.87991	-9.2947702	9.2947702	-3.78123	5.6937103	7523.7075	4.2739511	26.383604	-217.03085	-1803.2222	-66.403633	-10.28945	10.28945	-3.87345	647.49304	344.28873	303.20435	480.06445	167.42862	808.38995	711.92377	41.084396	96.466156	0.53172576	0.46827427	0.74142021	0.25857979	1.248492	1.0995079	445.35083	1.0823867	0.20488413	3.3449457	2.1068416	1.5140605	380.53125
0	I.O=C(OCCN(C)C)c1ccccc1	250.5	9	1	0	0	2.9976575	7.2673101	352	15	6	31	49.526337	1.5976238	16	7	0.23333333	6	30	1	7	0.23333333	23	0	11.303288	7.3009648	4.5682621	2.6606836	0	321.15799	15	0	11	0	0	1	1	2	0	0	14	10.388906	8.1044483	6.6983771	3.6498299	0	0.54200274	4.8073549	62	0.0000000913	1.2895056	-1.2895056	0.22787654	0.24052249	49.523952	44.808994	7.8321638	0	0	14.708499	0	70.987183	36.764713	53.241444	0	0	13.566921	2.503756	0.89528674	0.60238636	0.054673765	0.10471329	0.39761364	0.050039526	263.15845	177.06401	16.070677	30.779177	116.87361	14.708499	1.291	-1.29	1.291	-1.29	0.22773044	0.24031007	0.89528674	0.60238636	0.054673765	0.10471329	0.39761364	0.050039526	263.15845	177.06401	16.070677	30.779177	116.87361	14.708499	0.22773044	0.24031007	15	8.1868515	6.2222223	14.933543	8.1478577	6.1909022	8.1117592	38.082687	25.935312	7.3512354	2	0	0	0	11	13.566921	0	0	0	249.49597	17.212255	0	2.4031999	0	10.869778	10.999887	39.365837	27.047791	65.794373	0	88.215919	0	69.871078	7.04105	34.862103	3.1243138	0	3.185575	0	88.215919	47.111301	135.66545	29.540001	0.98412472	293.93762	326.33871	3.4159999	3.4471557	-122.44358	-648.76685	-46.124439	-9.4094496	9.4094496	-0.34997001	36.047199	5.648232	1.2897977	28.914375	0.001383925	-1.8576761	0.77342951	3.6515725	1.7700191	-2.9417949	27.624578	3.2852185	-122.50912	-639.90509	-32.06876	-9.7209501	9.7209501	-0.46179	0.40625519	8921.7031	5.2706542	3.3055449	-112.20139	-633.47894	-29.519329	-9.34163	9.34163	-1.0446301	533.47589	261.62637	271.84955	490.33081	43.145115	337.75964	350.68591	10.223182	12.926278	0.49041831	0.50958169	0.91912454	0.080875471	0.63313007	0.65736037	302.11777	1.3013049	0.033800468	4.013083	1.2785587	0.73780137	246.79688
0	[I-].[nH0]1c(ccc2ccccc12)C=Cc1ccc([N+](C)(C)C)cc1	250.5	13	1	0	0	3.5129468	8.5698547	1220	32	16	44	59.537762	1.3531309	21	6	0.13333334	17	45	1	7	0.15555556	27	0	15.858093	12.428204	7.4825459	5.4700847	0	416.306	23	0	20	0	0	1	2	0	0	0	24	15.57914	14.372033	10.520988	7.9158163	0	0.43892586	5.5849624	116	0.0000000894	2.0535598	-2.0535598	0.065641023	0.48695931	2.2085397	172.68828	6.6995511	0	0	0	0	87.992867	61.274521	0	0	5.6825762	0	58.088055	0.83840579	0.53983641	0.16159421	0.16159421	0.46016356	0	330.86374	213.03801	63.77063	63.77063	181.59636	0	2.053	-2.056	2.053	-2.056	0.065757431	0.48638132	0.83840579	0.47772878	0.16159421	0.16159421	0.52227122	0	330.86374	188.52821	63.77063	63.77063	206.10617	0	0.065757431	0.48638132	19.326389	8.3927336	5.2349792	16.094032	6.9273362	4.2919745	4.8473377	56.752651	26.917347	10.855783	1	1	1	0	17	5.6825762	58.088055	0	0	295.81738	20.098654	0	1.6059	69.871078	16.78553	0	0	5.9423227	98.691559	0	181.14894	35.286369	2.7567475	9.6679001	69.871078	16.78553	0	5.9423227	7.4738488	176.43184	35.286369	98.691559	12.89	0.85297686	394.63437	488.06247	5.7940001	12.91111	-156.39996	-1107.6842	166.10017	-6.1486201	6.1486201	-0.03056	96.945175	8.1490564	16.214306	75.586258	0.026101395	-103.00127	2.0161376	7.7116709	14.841295	3.4559526	59.371952	10.472345	-156.30357	-1097.1399	181.71362	-6.58776	6.58776	-0.27418	9.8288469	9016.7705	4.653923	16.726774	-143.302	-1059.1112	106.32735	-4.5954599	4.5954599	-1.62879	646.81982	375.50897	247.42101	535.54797	111.27184	770.91992	508.6976	128.08797	262.22232	0.58054644	0.38251922	0.82797092	0.17202911	1.1918619	0.78645951	402.35242	1.1623079	0.033998027	5.0035968	1.4659529	0.92259085	358.17188
0	Clc1ccc(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C(F)(F)F)cc1	251	12	0.5	1	6	3.3664963	8.8699703	1357	38	11	34	66.186821	1.9466712	10	5	0.1388889	11	36	3	6	0.16666667	22	0	12.967957	7.8867512	7.0365338	3.6487174	0	354.72299	24	0	14	1	3	0	6	0	0	0	26	17.482763	9.0769854	11.253038	4.982182	0	0.43739632	5.7004399	130	1.6238768	1.9214941	-1.9214941	0.22607069	0.14751212	24.015455	28.026482	23.937576	29.080677	0	0	9.0455017	80.022194	29.581947	18.842079	45.146946	5.6825762	6.6511192	0	0.92874372	0.61968899	0.041107856	0.071256258	0.38031104	0.030148402	278.65335	185.92686	12.333695	21.379198	114.10569	9.0455017	1.919	-1.918	1.919	-1.918	0.22615945	0.14754952	0.92874372	0.61968899	0.041107856	0.071256258	0.38031104	0.030148402	278.65335	185.92686	12.333695	21.379198	114.10569	9.0455017	0.22615945	0.14754952	18.781065	7.3188691	4.2332363	14.089994	5.4169025	3.1026745	3.1801717	41.75893	18.92107	8.1516027	4	0	0	1	12	33.945694	0	0	17.742489	187.32402	49.179329	0	5.0696001	32.897186	28.955841	0	0	0	50.111546	0	94.473274	0	127.52434	8.5704403	0	113.43147	7.7595162	0	16.426689	121.11311	2.7567475	72.474655	80.919998	0.92195725	300.03256	384.74994	3.5567601	1.9442049	-216.7108	-1293.1428	20.14645	-8.7312002	8.7312002	-1.4223599	52.393162	11.555264	2.7584851	35.434731	0.021996994	-2.4403131	-0.75414127	3.2351949	1.0856755	2.9001172	32.676247	2.8676622	-215.3172	-1291.2493	-28.909451	-9.1383104	9.1383104	-1.73015	0.4042311	7263.8252	4.5252028	2.0524299	-191.74634	-1247.4801	-21.946711	-8.809	8.809	-1.63651	563.48108	250.6062	312.87485	537.47632	26.004736	480.9133	600.09399	62.268665	119.18069	0.44474643	0.55525357	0.95384985	0.046150152	0.85346842	1.0649763	322.27481	1.2530922	0.035156149	3.8247972	1.9829316	0.71714842	283.07812
0	Brc1ccc(OC)c(c1)C=C1Sc2[nH0]c3ccccc3[nH0]2C1=O	251	11	0.45454547	0.83333331	6	3.2713223	8.7488203	1179	38	15	34	61.433121	1.8068565	11	3	0.081081077	16	37	2	4	0.10810811	19	0	14.518432	9.6188021	8.5339899	4.3927345	0	387.25699	23	1	17	0	0	0	2	2	0	1	26	15.974327	11.275657	11.169035	6.2659864	0	0.46357921	5.7004399	128	1.4165682	1.5188466	-1.5188466	0.17884357	0.22867639	29.458405	72.961472	0	13.166624	0	12.949531	0	93.290039	68.134659	0	0	5.6825762	13.566921	2.503756	0.88867104	0.58764756	0.069785938	0.11132893	0.41235247	0.041542992	277.0112	183.17795	21.753254	34.702785	128.53603	12.949531	1.521	-1.5190001	1.521	-1.5190001	0.17882971	0.22843976	0.88867104	0.58764756	0.069785938	0.11132893	0.41235247	0.041542992	277.0112	183.17795	21.753254	34.702785	128.53603	12.949531	0.17882971	0.22843976	16.467455	6.7188368	3.0178328	13.441977	5.4305496	2.4209867	3.1737967	47.008724	21.769278	9.5021992	2	0	0	0	14	19.249496	0	0	0	234.1572	50.477531	0	4.4397001	10.999887	23.943405	0	0	27.047791	37.627682	0	130.84567	17.643185	83.417061	9.5612497	23.862217	29.684509	0.69307917	9.9797373	7.3433785	123.50229	22.901968	113.5575	44.119999	0.91580147	311.71399	422.8613	4.9380002	3.6401246	-170.28836	-1119.5129	73.125771	-8.5571003	8.5571003	-0.97973001	62.840942	19.071917	-1.9609921	34.050617	0.005712088	-3.3270478	-0.10342643	3.946485	0.20522417	5.8696342	36.011612	3.8810866	-171.80649	-1117.4135	21.085051	-8.8351002	8.8351002	-0.89374	0.27558878	6267.4395	4.0229573	3.4538896	-157.51588	-1095.3784	47.102901	-8.9094105	8.9094105	-1.10818	573.83063	282.01196	291.81866	526.04578	47.784859	428.94022	443.27255	9.8066883	14.332335	0.49145508	0.50854492	0.91672653	0.083273456	0.74750316	0.77247977	333.07373	1.2540199	0.11941888	3.7441363	1.6099654	1.2938626	308.8125
0	Clc1ccccc1C(O)C1C(=O)N(N=C1C(F)(F)F)c1ccccc1	251	11	0.45454547	0.83333331	6	3.1647742	9.0349255	1376	42	12	37	71.488472	1.9321208	12	5	0.12820514	12	39	2	5	0.12820514	25	0	13.368529	9.350853	7.6544294	5.1873927	1	368.742	25	0	17	1	3	0	2	2	0	0	27	18.189871	10.905413	11.803549	7.088335	0	0.42433795	5.7548876	134	1.8062665	2.068501	-2.068501	0.20927329	0.18660462	10.993672	54.258339	0	6.6995511	10.324173	12.949531	9.0455017	36.764713	103.11137	0	45.146946	0	13.566921	7.7675405	0.82727373	0.66432297	0.06868165	0.17272629	0.33567703	0.10404464	256.97458	206.35748	21.334461	53.653667	104.27077	32.319206	2.069	-2.069	2.069	-2.069	0.20927985	0.18656355	0.82727373	0.66432297	0.06868165	0.17272629	0.33567703	0.10404464	256.97458	206.35748	21.334461	53.653667	104.27077	32.319206	0.20927985	0.18656355	19.753086	7.9349999	4.1352797	15.516594	6.1661944	3.1875162	3.8271334	45.576515	20.085484	8.7969275	3	0	0	1	18	22.987961	0	0	0	234.02515	26.348633	13.566921	4.0764999	28.387018	15.775047	23.862217	0	7.5963712	16.663008	0	162.28926	6.4686494	86.785728	8.7770796	23.862217	86.928574	15.172104	9.6542244	6.2573543	158.78867	8.0155315	39.148643	52.900002	0.89128375	310.62827	413.72009	3.9287601	3.4557126	-226.52361	-1506.5925	-122.04695	-9.2500496	9.2500496	-0.80080998	67.938744	14.676423	-0.86672157	39.18507	0.18290749	-3.9040365	0.44752717	4.8846622	1.322279	8.562149	40.051792	5.0374522	-225.19524	-1491.4531	-132.72569	-9.48211	9.48211	-0.84996998	0.44591451	4260.6699	3.3992071	3.2932639	-205.86423	-1468.8936	-141.54839	-9.2807503	9.2807503	-0.99720001	519.5921	217.38911	299.89865	460.26083	59.331276	449.77808	620.4903	82.509521	170.7122	0.41838419	0.57718092	0.88581181	0.11418818	0.86563689	1.1941873	325.45255	1.2380384	0.2798146	2.7760029	1.8834701	1.4684361	297.84375
0	Br[Zn]Br.[O-][N+](=Cc1[nH0]cccc1)Cc1ccccc1	251	10	0.89999998	9	1	3.0886776	7.6901674	499	18	12	31	58.454819	1.8856393	12	3	0.096774191	12	31	1	4	0.12903225	18	0	16.385441	7.4806094	19.512501	3.8415873	1	437.452	19	2	13	0	0	0	2	1	0	0	19	13.924439	8.9328747	9.2575502	5.5412416	0	0.48546076	5.2479277	82	0.0000000256	1.8417166	-1.8417166	0.19746619	0.30150747	18.954454	38.388474	19.495708	29.93824	0	0	19.676386	24.509808	73.529427	0	96.029434	5.6825762	0	16.965525	0.87666613	0.63151425	0.065996729	0.12333386	0.36848575	0.057337131	300.84555	216.71677	22.6481	42.324486	126.45326	19.676386	1.842	-1.842	1.842	-1.842	0.19761129	0.30130294	0.87666613	0.63151425	0.065996729	0.12333386	0.36848575	0.057337131	300.84555	216.71677	22.6481	42.324486	126.45326	19.676386	0.19761129	0.30130294	17.052631	10.747934	8	18.478523	11.700042	8.7396336	11.378921	47.083515	24.156485	9.4229097	2	0	0	0	14	22.6481	0	0	0	285.60446	26.375937	0	4.1661	0	20.832115	35.668213	26.836138	5.9423227	0	0	158.35983	0	120.84117	8.1235399	22.500443	16.78553	26.836138	5.9423227	0	176.79941	0	119.61595	41.639999	1.1107408	343.17004	393.83804	4.7683601	4.2467976	-143.17317	-770.48859	23.664761	-8.5124102	8.5124102	-1.15228	45.77951	5.100522	2.36517	35.582592	0.06466601	-17.382336	0.40613654	2.4599698	0.69836998	2.1656251	33.217419	4.1986446	-142.71556	-766.99677	92.692688	-8.3832998	8.3832998	-1.81366	1.5859468	14962.321	5.8483624	4.122582	-133.43742	-753.57532	52.077042	-8.7880001	8.7880001	-2.9052801	626.73602	274.65622	352.07983	573.22034	53.515705	505.91672	648.53101	77.423615	142.6143	0.43823269	0.56176734	0.91461205	0.085387953	0.80722457	1.0347754	357.88345	1.4941257	0.070701234	4.29177	1.4813524	1.141169	292.78125
0	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CNC(=O)NC1=O	251	15	0.46666667	0.875	8	3.6213756	10.068931	3694	83	0	40	77.774765	1.9443691	4	10	0.25	0	40	4	10	0.25	36	0	15.727491	6.5773501	7.9024205	2.5386751	0	573.159	36	0	13	0	17	0	3	3	0	0	36	29.137829	7.0165076	15.553549	2.7802567	0	0.30954343	6.1699252	200	3.4612505	4.8471065	-4.8471065	0.094971426	0.065105595	16.745916	4.2653861	6.6995511	25.857038	0	12.949531	55.067947	0	0	0	202.44681	13.566921	27.270733	0.27378201	0.70113426	0.66702038	0.11258977	0.29886574	0.33297959	0.18627597	256.01471	243.55824	41.111435	109.12891	121.58537	68.017479	4.8449998	-4.848	4.8449998	-4.848	0.09494324	0.065181516	0.70113426	0.66702038	0.11258977	0.29886574	0.33297959	0.18627597	256.01471	243.55824	41.111435	109.12891	121.58537	68.017479	0.09494324	0.065181516	34.027779	9.8779297	5.1579232	27.302757	7.8730769	4.0918908	5.9710197	40.722172	29.677828	7.12082	3	0	0	3	26	40.700764	0	0	17.047728	247.42419	50.039154	0	3.7927999	54.032253	35.875549	47.724434	0	0	2.7567475	0	17.214357	0	278.18414	7.3584099	71.586647	254.32193	74.56028	2.7567475	0	17.214357	15.347524	0	87.300003	1.372857	365.14362	417.49359	6.0422001	5.6479011	-500.82571	-3508.9299	-851.90131	-9.9650097	9.9650097	-1.20944	63.920666	19.143263	2.0235579	22.75705	0.32382345	1.4898527	1.2369455	2.5913951	3.3430274	17.868191	20.733492	4.7001734	-496.78644	-3413.2886	-815.72211	-10.38527	10.38527	-1.87001	0.67257482	9541.1406	4.0800228	4.8650002	-453.52756	-3363.3218	-920.66821	-10.09639	10.09639	-1.69695	568.58911	149.80475	418.78433	437.45575	131.13333	725.80402	2030.2665	268.97958	1304.4624	0.26346752	0.73653251	0.76937062	0.23062935	1.2765001	3.5707095	356.23172	1.8384291	0.11597209	3.7477255	1.5760281	1.2762758	311.76562
0	O=[N+]([O-])c1ccc(cc1)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	251	13	0.46153846	0.85714287	7	3.5698037	8.9716797	1684	37	12	35	65.351173	1.8671763	10	7	0.19444445	12	36	4	7	0.19444445	20	0	12.447937	7.7485585	6.7309146	4.1569715	0	346.255	25	0	14	0	0	0	4	7	0	0	26	18.560114	9.1209555	11.773765	5.8240647	0	0.41335541	5.7004399	124	1.8039167	2.2943845	-2.2943845	0.121301	0.15167519	62.211941	64.93602	0	8.6190128	0	33.048183	0	2.2085397	24.509808	0	0	0	115.36006	0.13689101	0.52240968	0.45723915	0.37133649	0.47759032	0.54276085	0.10625385	162.48532	142.2153	115.49696	148.54514	168.81516	33.048183	2.2939999	-2.2920001	2.2939999	-2.2920001	0.12118571	0.15183246	0.52240968	0.45723915	0.37133649	0.47759032	0.54276085	0.10625385	162.48532	142.2153	115.49696	148.54514	168.81516	33.048183	0.12118571	0.15183246	21.301775	9.7962961	6.2823148	14.595744	6.5969753	4.1757336	3.8515108	41.32193	16.318069	8.104537	1	0	0	1	13	13.566921	0	0	5.6825762	147.46014	134.84132	0	2.6076	18.01075	26.515633	0	152.80502	30.233366	0	0	123.50229	0	26.70982	8.4222403	45.119064	0	170.81578	6.37115	8.2702427	141.94186	5.2587838	0	166.56	0.90672523	311.03046	381.87424	2.9089999	2.1750681	-216.39728	-1317.8567	34.106701	-10.96232	10.96232	-2.2130699	61.924419	12.020895	-13.881385	43.450024	0.003903295	-17.541286	2.9895718	4.9391475	1.6240361	-1.4791232	57.331409	2.3624244	-216.91103	-1306.0066	76.896851	-10.68899	10.68899	-2.39411	0.81866592	7779.9268	4.7401242	2.3290138	-195.49092	-1282.0836	-7.0855198	-10.49271	10.49271	-2.2404599	557.37299	270.02402	287.34894	260.42935	296.9436	619.43512	658.60376	17.324909	39.168644	0.48445842	0.51554155	0.46724433	0.53275567	1.1113477	1.1816213	321.40411	1.2379376	0.049657483	4.0497575	1.6241356	0.90244633	279.70312
0	O=C1N=CN=C2N(NC=C21)C1CCCCC1	251.5	8	0.5	1	4	2.7693973	7.7051568	414	24	0	30	47.850002	1.595	14	1	0.03125	0	32	4	1	0.03125	28	0	9.0174742	6.7675848	5.766995	3.6051717	1	218.25999	16	0	11	0	0	0	4	1	0	0	18	10.957819	7.2591486	7.8601732	3.8914115	0	0.58587331	5.1699252	86	1.6810868	1.3858988	-1.3858988	0.20442002	0.20441569	62.545734	10.739311	25.502314	19.809576	0	12.949531	0	17.402626	26.103939	0	5.6825762	9.5579309	13.566921	0	0.82304376	0.35472301	0.1134347	0.17695625	0.64527702	0.063521542	167.78607	72.313995	23.124851	36.074383	131.54646	12.949531	1.3890001	-1.385	1.3890001	-1.385	0.2037437	0.20433213	0.82304376	0.35472301	0.1134347	0.17695625	0.64527702	0.063521542	167.78607	72.313995	23.124851	36.074383	131.54646	12.949531	0.2037437	0.20433213	11.111111	4.704	2.0799999	8.15625	3.375	1.4668367	1.720459	33.897102	20.222898	5.9036684	3	0	0	1	9	24.932074	0	0	9.4210396	133.04059	24.140093	0	0.99019998	17.888229	10.588495	44.629715	0	0	36.756634	0	17.214357	94.342026	0	6.0864701	23.862217	36.572849	17.888229	7.1675434	0	111.55638	7.5867038	16.78553	57.060001	0.75656611	203.86046	288.48767	0.76599997	8.4000816	-119.10181	-721.22125	69.692543	-9.0731401	9.0731401	-1.1681	52.535198	42.596603	-1.3344738	16.170738	0.000244096	-2.8504744	-2.0637395	1.98921	0.31190294	-6.1578584	17.505213	7.2167315	-119.43161	-718.5932	34.368992	-9.4263601	9.4263601	-1.2795	0.41508016	2053.554	3.0673687	7.9684711	-106.6889	-700.18176	31.59318	-8.9316902	8.9316902	-1.32925	420.26093	323.39221	96.868729	352.21765	68.043289	449.19177	134.16319	226.52348	315.02859	0.76950336	0.23049662	0.83809274	0.16190724	1.0688401	0.31923783	236.18716	1.0326488	0.13533439	2.8146253	1.2860104	1.0354394	211.35938
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1cc(C)ccc1O)C	251.5	12	0.5	1	6	3.3687804	9.4572239	2094	52	18	49	71.888229	1.4671068	20	7	0.13461539	18	52	3	8	0.15384616	31	0	16.125305	13.928204	9.2454395	7.4760675	0	384.435	29	0	24	0	0	0	2	3	0	0	32	20.543242	16.258783	13.969234	10.420687	0	0.38828552	6	156	1.5288998	2.1987016	-2.1987016	0.12170789	0.162985	27.800856	97.108414	0	0	20.648346	12.949531	0	100.97842	85.784325	0	0	5.6825762	13.566921	15.535081	0.82007194	0.58293569	0.091525242	0.17992803	0.41706428	0.088402793	311.67203	221.54732	34.784576	68.382454	158.50714	33.597878	2.1989999	-2.201	2.1989999	-2.201	0.12187358	0.16265334	0.82007194	0.58293569	0.091525242	0.17992803	0.41706428	0.088402793	311.67203	221.54732	34.784576	68.382454	158.50714	33.597878	0.12187358	0.16265334	22.203125	9.6465025	4.6210938	15.183695	6.499444	3.079453	3.4029508	60.181862	26.122141	11.206075	4	0	0	2	17	19.249496	0	0	0	255.14445	56.664776	27.133842	5.4406199	28.509541	8.0155315	23.862217	25.385227	6.37115	19.971104	0	216.96164	0	80.165703	11.51916	23.862217	42.170757	28.509541	14.800153	13.513671	211.71822	8.0155315	66.652031	73.129997	0.72374719	380.05447	531.17303	4.5489998	4.1381855	-204.71448	-1614.5825	8.4295998	-8.4680204	8.4680204	-0.76304001	122.89846	9.7836924	2.0388539	72.729332	0.24565522	-5.4580212	2.1235354	6.8204346	0.53291303	31.195816	70.690475	4.696569	-205.12547	-1604.2972	-19.732651	-8.39256	8.39256	-0.78237998	0.27377477	7130.3975	4.3067079	4.0434465	-188.88513	-1582.8601	-22.67495	-8.4443502	8.4443502	-0.79857999	650.41467	390.78082	259.63385	556.63037	93.784302	859.32709	571.4541	131.14697	287.87292	0.60081798	0.39918202	0.85580844	0.14419155	1.3211987	0.87859964	405.01468	1.0285026	0.057155129	4.1614408	2.3319757	0.99488151	373.78125
0	[I-].N(=Cc1ccccc1)c1cc2[N+](CC)(CC)C(Cc2cc1C=Cc1ccccc1)c1ccccc1	252	14	1	0	0	3.6254039	10.001946	3697	59	24	69	86.558174	1.2544663	33	9	0.125	24	72	2	11	0.15277778	46	0	23.175566	19.745676	12.646868	11.0508	0	584.54498	36	0	33	0	0	1	2	0	0	0	39	24.089365	22.882257	17.230642	15.037938	0	0.3281796	6.2854023	186	0.000000142	2.6247323	-2.6247323	0.053836748	0.38099125	78.450836	135.45346	14.110898	0	0	0	0	54.167339	208.33337	0	0	0	5.6825762	58.088055	0.88495004	0.588633	0.11504994	0.11504994	0.41136703	0	490.5159	326.27133	63.77063	63.77063	228.0152	0	2.6229999	-2.6240001	2.6229999	-2.6240001	0.053755242	0.38109756	0.88495004	0.588633	0.11504994	0.11504994	0.41136703	0	490.5159	326.27133	63.77063	63.77063	228.0152	0	0.053755242	0.38109756	28.994083	13.875172	6.6045709	23.00721	10.933189	5.1786561	6.9872823	87.634171	40.035831	16.312437	1	1	1	0	31	5.6825762	58.088055	0	0	453.62756	13.399102	0	5.3515701	69.871078	0	17.214357	36.879158	15.927875	35.653934	0	299.93414	39.268337	72.165527	15.1382	69.871078	16.78553	0	19.909843	5.513495	318.80255	72.165527	83.866386	12.36	0.78112108	554.28656	748.34106	9.8319998	7.7531466	-235.69728	-2203.5305	216.02766	-6.63059	6.63059	-0.32885	125.5127	19.854448	4.969903	86.941826	0.048246477	-49.187504	1.2253162	12.865401	6.0746517	4.5774522	81.971924	15.752745	-235.65263	-2192.407	250.72113	-5.83463	5.83463	-0.93981999	6.0827317	18111.086	5.566257	17.535721	-218.08365	-2181.2053	147.95691	-4.2823801	4.2823801	-1.40083	879.80298	478.49033	401.31265	770.22803	109.57493	1255.0801	1053.0443	77.177689	202.03577	0.54386079	0.45613921	0.87545514	0.12454485	1.4265468	1.1969093	586.13483	1.0724366	0.084614292	4.520782	2.7654428	1.3150293	545.0625
0	O=[N+]([O-])c1ccc(c(NC(=O)c2ccccc2)c1)C(=O)O	252	10	0.5	1	5	3.1412194	8.5062332	942	31	12	31	53.448196	1.7241353	10	6	0.1875	12	32	3	6	0.1875	17	0	10.646222	7.6188021	5.8693275	4.1487174	0	286.24298	21	0	14	0	0	0	2	5	0	0	22	15.405413	9.1209555	9.9860706	5.9494896	0	0.46827638	5.4594316	104	1.9545867	2.0150633	-2.0150633	0.14552085	0.16249578	26.718348	47.059212	0	8.6190128	10.324173	34.357582	0	36.764713	36.764713	0	0	0	61.064888	7.9044313	0.57840973	0.52860111	0.25584269	0.4215903	0.47139886	0.1657476	155.92599	142.49875	68.969322	113.65108	127.07833	44.681755	2.017	-2.0120001	2.017	-2.0120001	0.14526525	0.16252485	0.57840973	0.52860111	0.25584269	0.4215903	0.47139886	0.1657476	155.92599	142.49875	68.969322	113.65108	127.07833	44.681755	0.14526525	0.16252485	17.355371	8.0222225	4.7333822	11.705837	5.2937498	3.0711286	2.9508464	37.517929	14.76407	7.331224	3	0	0	3	11	13.566921	0	0	5.6825762	134.91307	74.988182	27.133842	2.5453	0	38.100616	0	76.320236	54.095581	0	0	141.14548	0	5.513495	7.4450898	54.810047	0	76.320236	6.37115	23.524246	141.14548	13.004248	0	112.22	0.83265555	269.57706	343.77118	2.506	5.3076715	-170.95123	-1025.6478	-57.36351	-9.9287996	9.9287996	-1.6368099	69.187683	9.503253	-3.5539899	44.046921	0.034545634	-10.827993	2.0287051	3.6981511	0.71238917	9.8761072	47.600914	3.6682358	-171.36531	-1015.0968	-50.484459	-10.00399	10.00399	-1.67854	1.0811676	3809.9658	3.6483216	5.3449078	-156.20741	-1001.707	-75.905487	-9.7795095	9.7795095	-1.64105	477.2757	226.96918	250.30652	278.42404	198.85165	457.79681	503.61673	23.337355	45.819912	0.47555149	0.52444851	0.58336103	0.41663897	0.95918739	1.0551904	277.85818	1.1658108	0.027093899	3.3861988	1.7483876	0.55737591	245.53125
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C)C=Cc1ccccc1NC(=O)C	252	12	0.5	1	6	3.4130981	9.0032434	1564	38	12	40	68.422371	1.7105592	15	8	0.19512194	12	41	4	9	0.21951219	25	0	13.554471	10.118802	7.2743688	5.3927345	0	341.323	25	0	17	0	0	0	3	5	0	0	26	18.560114	11.698306	11.790602	7.4206867	0	0.41335541	5.7004399	124	1.9534293	2.0165377	-2.0165377	0.14115608	0.161587	53.248085	56.642601	0	8.6190128	12.949531	13.399102	0	57.720928	49.019615	0	0	0	81.429016	0.13689101	0.67609257	0.56520516	0.24482152	0.32390741	0.43479484	0.079085886	225.25024	188.30646	81.56591	107.91454	144.85834	26.348633	2.0150001	-2.016	2.0150001	-2.016	0.1414392	0.16170634	0.67609257	0.56520516	0.24482152	0.32390741	0.43479484	0.079085886	225.25024	188.30646	81.56591	107.91454	144.85834	26.348633	0.1414392	0.16170634	21.301775	9.7962961	6	14.759716	6.6747284	4.0367603	3.9406838	47.231895	20.528105	8.9811373	1	0	0	1	15	13.566921	0	0	5.6825762	199.96654	100.91028	0	3.9402201	0	37.440765	23.862217	101.87002	9.5567245	0	0	105.85911	35.286369	74.922272	9.4161501	38.033447	0	101.87002	9.5567245	26.280993	105.85911	40.545151	66.652031	120.74	0.80243695	333.16479	425.35803	4.0370002	5.8684273	-199.40363	-1337.8293	38.001511	-9.2423601	9.2423601	-1.58245	86.141029	18.194418	-10.455146	37.590584	0.072624981	-3.0906382	1.4915956	4.4739027	1.0528634	24.317909	48.045727	5.9439659	-199.87479	-1328.0291	55.311699	-9.4956903	9.4956903	-1.68407	1.2280788	6009.708	4.1960816	5.8458028	-181.86635	-1309.5043	2.21716	-9.2024498	9.2024498	-1.65922	574.42346	286.9913	287.43219	367.65387	206.76962	578.28748	579.46326	0.44088539	1.1758163	0.49961624	0.50038373	0.64003974	0.35996026	1.0067267	1.0087737	348.39447	1.103768	0.023746254	3.7553504	2.13659	0.57869273	309.23438
0	O=C1C(C)C2CC3OCC45C(=O)CCC(C)(C)C5CC5OC(OC2C15C34)(C)C	252.39999	8	0.375	0.60000002	5	2.8123865	9.4049158	1484	72	0	60	78.761871	1.3126979	32	5	0.07692308	0	65	2	5	0.07692308	63	0	17.618227	15.576985	11.104008	9.2917299	0	388.504	28	0	23	0	0	0	0	5	0	0	33	19.853006	15.731687	13.054985	9.4684334	0	0.41675174	6.044394	184	1.5950228	1.9873993	-1.9873993	0.083134636	0.18879986	123.86674	50.993008	16.917038	1.1085443	0	0	0	63.599297	56.243034	0	0	0	27.133842	7.5112681	0.90026534	0.444731	0.099734679	0.099734679	0.555269	0	312.72766	154.48744	34.645111	34.645111	192.88533	0	1.988	-1.989	1.988	-1.989	0.082997985	0.18853696	0.90026534	0.444731	0.099734679	0.099734679	0.555269	0	312.72766	154.48744	34.645111	34.645111	192.88533	0	0.082997985	0.18853696	18.743801	5.2433209	1.9126302	17.535999	4.8929114	1.7815645	3.0643604	65.827377	42.646626	10.173902	5	0	0	0	21	34.645111	0	0	0	267.65295	16.917038	0	3.142	0	11.375222	100.13004	20.926258	17.643185	0	0	0	75.473625	166.63008	10.0328	80.724098	0	17.643185	19.405949	0	75.473625	32.301479	166.63008	61.830002	0.73757362	347.37277	526.73248	2.3959999	2.8521001	-216.30457	-2058.429	-196.41422	-10.07276	10.07276	0.72877002	125.08022	35.450733	-6.4300146	44.524651	0.11682685	-3.6074319	0.56626397	9.8399839	0.29520121	34.581753	50.954666	2.2161193	-216.97983	-2019.6509	-142.47894	-10.56344	10.56344	0.48833999	0.58232981	4082.0134	3.241451	2.7722774	-203.26913	-2033.6595	-196.32758	-10.17235	10.17235	0.58089	553.28833	410.3277	142.9606	499.82523	53.463097	815.73151	284.34863	267.3671	531.38287	0.74161643	0.25838357	0.90337211	0.096627913	1.4743335	0.5139249	378.70065	1.0464754	0.21298142	2.9342411	1.9423722	1.3541496	371.25
0	Cl.Oc1cc2CCN(C)C(CC)c2cc1OC	252.5	7	1	0	0	2.6614931	7.7278113	404	27	6	37	56.205498	1.5190675	20	6	0.16216215	6	37	0	6	0.16216215	31	0	11.380792	8.8533716	5.7699037	3.9122841	0	257.76099	17	0	13	1	0	0	1	2	0	0	17	11.706742	9.4222851	7.6682339	4.6565967	0	0.52255934	5.0874629	82	0.0000000673	1.3858408	-1.3858408	0.15688798	0.25779483	92.520576	25.592316	24.890404	0	10.324173	0	0	69.568199	18.747677	36.07946	0	0	0	10.271297	0.92848647	0.46760207	0.035664953	0.071513511	0.53239793	0.035848554	267.39862	134.66664	10.271297	20.595469	153.32747	10.324173	1.386	-1.3839999	1.386	-1.3839999	0.15656565	0.25794798	0.92848647	0.46760207	0.035664953	0.071513511	0.53239793	0.035848554	267.39862	134.66664	10.271297	20.595469	153.32747	10.324173	0.15656565	0.25794798	15.058824	6.25	2.8797061	14.179306	5.8616238	2.6922464	4.8890448	41.099861	26.18014	7.207561	2	0	0	1	12	0	0	0	0	234.78514	19.420795	13.566921	3.2372701	36.385113	3.1243138	0	18.439579	6.37115	87.14946	0	35.286369	22.850374	96.314362	7.1100798	0	39.50943	0	20.839975	0	73.023178	18.439579	154.10857	32.700001	0.73276764	287.99411	351.76361	3.7509999	1.2614266	-137.11256	-839.61157	-85.690063	-8.5898104	8.5898104	0.32769999	54.682636	14.011274	1.1344552	38.615593	0.011020557	-1.1257309	1.1163597	6.5827894	2.4433241	-5.6543989	37.481136	0.78914762	-136.69516	-831.25769	-77.829002	-8.6263399	8.6263399	-0.00272	0.41719911	5070.1851	4.4350991	1.3953824	-126.43655	-822.37683	-90.190193	-8.6829004	8.6829004	0.23771	581.08099	379.23792	201.84305	536.67883	44.402164	525.62378	279.35077	177.39487	246.27298	0.65264213	0.34735787	0.92358696	0.076413043	0.904562	0.48074329	304.01373	1.0444257	0.096998818	3.306829	2.0616658	1.0298997	246.79688
0	[S+2]([O-])([O-])([O-])OC.[S+2]([O-])([O-])([O-])OC.[nH0+]1(C)c(ccc2ccccc12)C=Cc1ccc([N+](C)(C)C)cc1	252.5	13	0.84615386	5.5	2	3.4354651	8.8349648	1392	42	16	65	112.20526	1.7262348	30	11	0.16923077	17	65	1	12	0.18461539	47	0	22.038107	15.428204	12.746256	5.4700847	0	526.63098	35	0	23	0	0	0	2	8	0	2	35	26.863596	17.372032	16.069828	7.9158163	0	0.31599712	6.129283	170	0.0000000198	3.1123543	-3.1123543	0.069115095	0.10106219	64.565567	205.11087	29.93824	0	13.399102	0	0	137.98817	24.509808	0	0	0	96.049568	9.8901939	0.79475701	0.46166831	0.18219879	0.20524302	0.53833169	0.023044229	462.11267	268.43774	105.93977	119.33887	313.01376	13.399102	3.1129999	-3.1110001	3.1129999	-3.1110001	0.069065213	0.10125361	0.79475701	0.41951552	0.18219879	0.20524302	0.58048445	0.023044229	462.11267	243.92795	105.93977	119.33887	337.52359	13.399102	0.069065213	0.10125361	33.028572	14.8104	13.385621	29.203138	13.045709	11.758555	10.885018	74.899788	56.116211	13.625364	2	6	2	0	20	105.93977	96.049568	0	0	401.03372	53.124187	0	2.5766001	1.8990928	144.51506	36.69199	0	5.9423227	169.4593	0	181.14894	35.286369	35.653934	13.37534	163.50499	0	0	5.9423227	7.4738488	176.43184	35.286369	221.95764	124.76	0.80015987	581.45154	658.15717	3.7579999	172.16426	-291.23978	-2021.5566	-92.115562	-6.9786501	6.9786501	-4.5922198	135.16205	21.740713	20.794338	94.204132	0.040417165	-190.66731	1.9056721	10.307162	17.117859	6.9639473	73.409798	174.14236	-294.48138	-1988.9164	284.28207	-6.7891002	6.7891002	-4.79354	39.463562	63972.516	11.021571	170.18848	-270.00006	-1966.6439	-105.28023	-6.3584399	6.3584399	-4.7874398	972.82422	562.07092	391.57452	734.34955	238.47464	1749.7268	1218.1884	170.49643	531.53851	0.57777238	0.40251315	0.75486356	0.24513641	1.7986054	1.2522184	568.38245	1.2026113	0.008904483	10.666682	1.2615288	1.0065463	437.90625
0	s1cc([nH0]c1C(=NNc1ccc(O)cc1)C#N)c1ccc(C)cc1	252.5	15	0.46666667	0.875	8	3.6035104	8.842783	1535	33	17	38	63.059628	1.6594639	14	7	0.175	17	40	1	8	0.2	21	1	13.709752	10.196153	8.0925293	5.1814094	0	334.40298	24	0	18	0	0	0	4	1	0	1	26	16.940947	12.112519	11.652199	7.3264999	0	0.43739632	5.7004399	122	1.4150343	1.7075155	-1.7075155	0.1272687	0.21073385	19.495708	62.222157	20.299505	35.079182	10.324173	0	0	69.97583	65.459122	0	31.038883	0	5.6825762	7.7675405	0.92737234	0.54964679	0.041088544	0.072627693	0.45035321	0.03153915	303.5704	179.92395	13.450116	23.774288	147.42073	10.324173	1.706	-1.707	1.706	-1.707	0.12719813	0.21089631	0.92737234	0.54964679	0.041088544	0.072627693	0.45035321	0.03153915	303.5704	179.92395	13.450116	23.774288	147.42073	10.324173	0.12719813	0.21089631	18.781065	9.087347	5.25	13.269887	6.3153358	3.6052072	3.4918246	49.117104	20.224897	9.6599293	4	0	0	2	14	32.846104	0	0	9.4210396	218.13817	37.232784	13.566921	4.1639042	25.385227	37.430504	0	47.661102	4.115149	16.663008	0	162.90381	0	72.603882	9.6166496	0	89.89312	0	25.960323	26.587299	156.96149	2.7567475	64.603706	81.300003	0.76538885	327.3447	436.90601	3.777	3.8578432	-166.36526	-1086.9471	122.0608	-8.3889999	8.3889999	-0.99720001	65.845871	13.754851	0.29236779	44.13298	0.000147303	-4.187849	0.57663739	3.6875854	0.56731182	3.6936743	43.840611	3.6245806	-168.0686	-1087.8956	95.943993	-8.6458902	8.6458902	-1.16263	0.71057516	7947.813	4.8751583	3.4244537	-150.62073	-1057.8854	117.3917	-8.6489601	8.6489601	-1.38934	605.58197	335.43219	270.14978	553.71643	51.865517	572.24731	461.14569	65.282387	111.1016	0.55390054	0.44609946	0.91435426	0.085645743	0.94495434	0.76149178	351.88812	1.0307659	0.001489299	5.3685241	1.5596169	0.20717904	324.42188
0	O=C(O)c1cc2ccccc2c2ccccc21	253	7	0.42857143	0.75	4	2.6225159	7.9178548	456	29	14	27	34.559322	1.2799749	10	2	0.068965517	16	29	1	2	0.068965517	12	0	9.0516148	8.1961527	5.4097819	4.9820509	0	222.243	17	0	15	0	0	0	0	2	0	0	19	11.828063	9.828063	8.2708569	7.1161566	0	0.56150466	5.2479277	92	1.827117	1.1267139	-1.1267139	0.25902271	0.29064623	0	40.597015	0	0	10.324173	14.708499	0	21.089062	98.03923	0	0	0	13.566921	7.7675405	0.7750178	0.68155217	0.10351889	0.22498222	0.3184478	0.12146332	159.72531	140.46275	21.334461	46.367134	65.629684	25.032671	1.127	-1.124	1.127	-1.124	0.25909495	0.29092526	0.7750178	0.68155217	0.10351889	0.22498222	0.3184478	0.12146332	159.72531	140.46275	21.334461	46.367134	65.629684	25.032671	0.25909495	0.29092526	12.055402	4.9382715	2.1717451	7.9409904	3.1585929	1.3566104	1.4754328	34.671928	11.89007	6.6682997	2	0	0	2	14	0	0	0	0	153.31915	14.708499	27.133842	3.6912	0	7.7454643	0	25.385227	27.047791	0	0	169.08052	0	0	6.8413301	23.862217	0	25.385227	3.185575	10.291858	158.78867	7.7454643	0	37.299999	0.72383696	206.09244	307.03461	4.0599999	5.010128	-117.01202	-689.97449	-24.29612	-9.0675297	9.0675297	-0.98979002	63.316418	4.284956	-0.16751263	45.248852	0.003374907	-3.6179988	-0.20923916	6.9672265	0.099873364	7.0212464	45.416367	4.9153833	-117.18716	-685.4729	-27.29619	-8.9387197	8.9387197	-1.00563	0.63830322	1857.0186	2.8906405	4.7526112	-109.19568	-676.58331	-30.833561	-9.1718798	9.1718798	-1.0528899	417.86542	189.79849	228.06694	327.59058	90.274849	213.90289	256.34726	38.268459	42.444351	0.4542096	0.54579043	0.78396189	0.21603809	0.51189423	0.61346841	227.3403	1.0015175	0.03055572	2.5264006	2.0111098	0.44161972	221.90625
0	Clc1ccc(NN=C(C#N)C2=NC(=O)C=3C=CC=CC=3=N2)cc1	253	13	0.46153846	0.85714287	7	3.4254341	8.7361698	1280	35	6	32	55.861034	1.7456573	9	4	0.11764706	6	34	7	5	0.14705883	20	1	12.449799	8.6188021	6.9850359	4.3987174	0	322.73499	23	0	16	1	0	0	5	1	0	0	25	16.233841	10.405413	11.169035	6.357738	0	0.45137304	5.643856	118	1.4999541	1.6520936	-1.6520936	0.17427224	0.16009055	11.219297	36.331627	20.299505	15.318564	11.190562	12.949531	0	73.529427	60.791306	0	42.404037	0	13.566921	0	0.87329668	0.63941932	0.045587651	0.12670335	0.36058068	0.081115693	259.89377	190.29169	13.566921	37.707016	107.30909	24.140093	1.65	-1.653	1.65	-1.653	0.17454545	0.15970962	0.87329668	0.63941932	0.045587651	0.12670335	0.36058068	0.081115693	259.89377	190.29169	13.566921	37.707016	107.30909	24.140093	0.17454545	0.15970962	17.811199	8.3927336	4.5454545	12.183543	5.632587	3.0066023	2.9836898	42.643139	15.176863	8.6366224	5	0	0	1	12	52.095604	0	0	9.4210396	183.0777	44.238747	0	2.811784	0	29.763206	23.862217	47.661102	0	53.41964	0	144.64609	0	41.905392	9.0132704	23.862217	81.293419	0	19.787321	24.145582	141.14548	11.874978	39.148643	89.970001	0.82208347	297.60077	392.58176	3.704	4.9697776	-168.93716	-1030.769	170.75145	-8.8810902	9.1823902	-6.2760201	112.27213	16.10606	2.3695276	48.847706	0.022217916	-5.6179066	-0.65457535	41.255222	38.426167	6.6955042	46.47818	5.6687298	-168.27451	-1029.6586	131.71562	-9.1047297	9.1672897	-6.2357101	0.52237231	6598.1553	4.5215592	4.4290528	-149.64612	-1000.7467	147.12071	-8.9172802	9.2322798	-6.3120499	558.20819	233.49054	324.71762	502.99652	55.211632	385.2594	536.75824	91.227074	151.49883	0.41828579	0.58171421	0.90109134	0.098908678	0.69017154	0.9615736	317.21646	1.1661608	0.068902321	4.2264457	1.4357439	1.1094104	276.75
0	O=C(Nc1ccc(cc1)C=Cc1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1	253	21	0.47619048	0.90909094	11	4.1572266	9.6379004	3900	45	24	54	74.050491	1.3713053	22	8	0.14035088	24	57	3	9	0.15789473	30	0	17.363503	15.547006	10.283033	8.8747854	0	418.496	32	0	28	0	0	0	2	2	0	0	35	22.175152	18.760939	15.669836	12.882143	0	0.3597711	6.129283	162	1.0593494	2.2634549	-2.2634549	0.11324284	0.14232372	17.816181	85.307716	0	17.238026	0	25.899061	0	102.45631	147.05885	0	0	0	27.133842	0.27378201	0.87403417	0.65437949	0.064765297	0.1259658	0.34562051	0.061200507	369.87708	276.92279	27.407623	53.306686	146.26099	25.899061	2.2639999	-2.2639999	2.2639999	-2.2639999	0.11307421	0.14222614	0.87403417	0.65437949	0.064765297	0.1259658	0.34562051	0.061200507	369.87708	276.92279	27.407623	53.306686	146.26099	25.899061	0.11307421	0.14222614	25.103674	13.185255	8.0332413	16.699472	8.6453838	5.2137737	4.5116668	67.753448	27.286554	12.860804	2	0	0	2	24	27.133842	0	0	11.365152	325.00406	39.298164	0	6.3615999	0	46.53907	0	0	60.466732	0	0	317.57733	35.286369	5.513495	13.06024	47.724434	0	0	12.7423	41.534996	317.57733	45.803936	0	58.200001	0.69686794	423.18378	600.53845	6.4159999	0.053347915	-214.23148	-1573.7036	56.156551	-8.1722803	8.1722803	-0.41501001	105.77427	9.6688337	-2.4617598	75.437218	0.089449339	-5.0743904	1.9023342	6.0110946	0.38061845	12.665342	77.898979	2.114619	-214.50673	-1560.6608	54.029812	-8.6100903	8.6100903	-0.33915001	0.032056984	21217.033	7.1202736	0.069756716	-198.00421	-1546.1202	49.313629	-8.2585497	8.2585497	-0.50611001	774.05719	403.00873	371.04846	708.06128	65.995895	912.41174	840.05371	31.960272	72.358055	0.52064466	0.47935537	0.91474026	0.085259721	1.1787394	1.0852605	462.08752	0.99199051	0.007159389	7.237637	1.3447524	0.6123994	421.875
0	[O-][N+](=Nc1ccc(N=Nc2ccccc2)cc1)c1ccc(N=Nc2ccc(N=Nc3ccccc3)cc2)cc1	253	27	0.48148149	0.9285714	14	4.4935393	10.203305	7176	54	30	61	92.460762	1.5157503	22	8	0.12307692	30	65	4	12	0.18461539	31	0	20.687662	16.701706	12.056897	9.2854691	0	510.561	39	0	30	0	0	0	8	1	0	0	43	26.70225	20.175152	19.208643	13.531973	0	0.31356117	6.4262648	198	0.88447553	2.2039032	-2.2039032	0.10747159	0.088716619	31.209358	134.0358	0	0	6.6995511	0	0	147.05885	100.60304	56.526237	26.386564	0	0	0	0.98666805	0.65783471	0	0.013331925	0.34216532	0.013331925	495.81985	330.57468	0	6.6995511	171.9447	6.6995511	2.2019999	-2.204	2.2019999	-2.204	0.10762943	0.088929221	0.98666805	0.65783471	0	0.013331925	0.34216532	0.013331925	495.81985	330.57468	0	6.6995511	171.9447	6.6995511	0.10762943	0.088929221	30.457544	16.588648	10.344046	19.559851	10.517595	6.4981275	5.2749381	77.071449	29.628553	15.040709	8	0	0	0	22	82.912804	0	0	0	347.7869	56.160221	0	10.8585	0	3.9240644	0	26.836138	0	116.64105	0	388.15005	0	22.05398	15.01134	3.9240644	116.64105	26.836138	0	22.05398	388.15005	0	0	115.27	0.73648626	502.51941	693.23901	9.2950001	4.5639887	-264.91885	-2019.0275	349.77469	-9.1474705	9.1474705	-1.13179	113.51475	4.0249906	-5.4314485	78.076767	0.089147814	-1.6361135	0.42689368	8.0950413	0.54300886	22.801907	83.508217	4.2252746	-265.25452	-2025.7543	281.90775	-9.0257797	9.0257797	-1.24419	0.89638275	36021.629	8.3995857	4.6887317	-237.45221	-1983.1635	294.51147	-8.9901199	8.9901199	-1.23668	916.63812	497.2261	419.41205	907.50543	9.1327257	1094.8918	924.38416	77.814064	170.50775	0.54244536	0.45755464	0.99003673	0.009963283	1.1944647	1.0084504	546.89258	1.0514498	0.009083339	8.7736616	1.3381755	0.83618742	485.57812
0	Brc1[nH0][nH0](c2N=CN(N)C(=O)c21)C1CCCCC1	253.5	9	0.44444445	0.80000001	5	2.8586361	8.0589809	560	30	5	32	57.033642	1.7823013	14	2	0.05882353	5	34	2	2	0.05882353	27	0	11.428648	6.6902347	6.8798242	3.5664966	1	312.17099	18	1	11	0	0	0	5	1	0	0	20	12.698306	7.1293921	8.6815405	3.8164966	0	0.53921634	5.321928	98	1.746156	1.5982141	-1.5982141	0.17517741	0.16606686	42.653858	7.4113464	51.692097	11.190562	0	12.949531	0	61.027477	26.103939	0	9.4210396	16.072159	13.566921	0	0.83105719	0.50058341	0.1175739	0.16894281	0.49941659	0.0513689	209.50032	126.19154	29.63908	42.588612	125.8974	12.949531	1.602	-1.596	1.602	-1.596	0.17478152	0.16604011	0.83105719	0.50058341	0.1175739	0.16894281	0.49941659	0.0513689	209.50032	126.19154	29.63908	42.588612	125.8974	12.949531	0.17478152	0.16604011	13.005	5.1747918	2.2843544	11.448442	4.5191422	1.9831514	2.8742852	38.047104	20.852898	6.9673729	4	0	0	1	9	28.670536	0	0	0	156.36594	30.883312	21.480953	2.3089001	32.774666	26.700153	16.78553	0	27.047791	16.78553	0	2.626277	98.323997	48.282013	7.1392899	23.862217	38.226898	0	7.1675434	37.728863	94.342026	5.2587838	62.739624	76.510002	0.93759036	252.08893	332.95032	1.883	3.5923791	-143.40659	-884.78534	76.579727	-9.3158197	9.3158197	-0.54742002	29.247263	8.0940781	-0.98516494	23.554873	0.000644406	-1.9435066	0.10960899	3.0709617	0.44377029	-5.5829024	24.540037	3.1397359	-143.5154	-882.82135	32.536751	-9.5155001	9.5155001	-0.65439999	0.36043265	3371.4177	3.2863212	2.9680407	-129.03931	-860.80792	50.02813	-9.31143	9.31143	-0.73745	480.64108	302.23889	178.40219	420.08585	60.555222	484.18671	284.72989	123.8367	199.4568	0.62882453	0.3711755	0.87401158	0.12598844	1.0073769	0.59239608	278.42761	1.254171	0.10053083	3.2162855	1.3331403	1.0197747	248.90625
0	[I-].[nH0+]1(C)c(ccc2ccccc12)C=Cc1ccc(N(C)C)cc1	253.5	13	1	0	0	3.4674151	8.5805101	1182	34	16	44	59.537762	1.3531309	21	6	0.13333334	17	45	1	7	0.15555556	27	0	15.858093	12.428204	7.4825459	5.4700847	0	416.306	23	0	20	0	0	1	2	0	0	0	24	15.526733	14.372033	10.647867	7.9158163	0	0.43892586	5.5849624	114	0.0000000894	1.9626633	-1.9626633	0.10960141	0.50951177	71.265121	63.980789	23.238689	0	13.399102	0	0	109.96043	49.019615	0	0	0	0	58.088055	0.81620562	0.55808485	0.14934511	0.18379438	0.44191515	0.034449261	317.46466	217.0681	58.088055	71.487152	171.8837	13.399102	1.957	-1.962	1.957	-1.962	0.10986204	0.50968397	0.81620562	0.55808485	0.14934511	0.18379438	0.44191515	0.034449261	317.46466	217.0681	58.088055	71.487152	171.8837	13.399102	0.10986204	0.50968397	19.326389	8.909091	4.7593293	16.094032	7.3535357	3.9020061	5.1455669	56.752651	26.917347	10.892847	0	1	1	0	17	0	58.088055	0	0	295.81738	20.098654	0	1.2639	74.894485	0	0	0	5.9423227	65.794373	0	181.14894	35.286369	35.653934	9.5101995	71.770172	0	3.1243138	5.9423227	7.4738488	176.43184	35.286369	98.691559	7.1199999	0.85297686	388.95181	488.06247	7	1.9420271	-156.46054	-1120.0831	133.88737	-7.8464699	7.8464699	-0.44688001	93.511047	10.786623	3.3923242	64.01516	0.027245335	-60.521736	1.2634022	7.1551371	11.04883	10.263479	60.622837	2.0063231	-156.39148	-1116.1021	134.96635	-8.4055204	8.4055204	-0.46009001	6.7944551	8343.8447	4.4768934	11.309521	-143.32224	-1075.9177	95.562538	-5.5517802	5.5517802	-2.3255501	635.68689	377.60202	258.08487	521.66315	114.02375	738.96716	506.36249	119.51717	232.60468	0.5940063	0.40599367	0.82062906	0.17937092	1.1624703	0.79655957	401.84769	1.1609404	0.024341047	4.7679186	1.5927681	0.74387246	358.59375
0	O=C1N(C(=N)c2ccccc21)c1[nH0][nH]c2[nH0]cccc21	253.5	9	0.44444445	0.80000001	5	2.920022	8.3711786	729	35	15	29	47.439514	1.6358453	9	1	0.03125	16	32	2	2	0.0625	14	0	10.291341	7.5414519	6.0866561	3.782692	0	263.26001	20	0	14	0	0	0	5	1	0	0	23	13.68987	8.9911995	9.7708569	5.3914113	0	0.51481563	5.523562	114	1.560933	1.7488064	-1.7488064	0.15228912	0.16154397	18.954454	34.27478	11.190562	39.619152	0	12.949531	0	36.764713	36.764713	0	9.4210396	5.6825762	29.63908	0	0.79481822	0.5027281	0.15013842	0.20518178	0.4972719	0.055043347	186.98941	118.27212	35.321655	48.271187	116.98848	12.949531	1.75	-1.749	1.75	-1.749	0.152	0.16180675	0.79481822	0.5027281	0.15013842	0.20518178	0.4972719	0.055043347	186.98941	118.27212	35.321655	48.271187	116.98848	12.949531	0.152	0.16180675	13.648394	5.3252597	2.1176472	8.7360535	3.3198056	1.2947626	1.4500999	36.943138	14.756863	7.2492352	4	0	0	2	10	28.670536	0	0	9.4210396	121.77609	46.521217	17.742489	1.94367	3.1243138	41.03524	16.663008	0	30.233366	0	0	159.03371	0	2.3279202	7.3968902	23.862217	33.448536	51.45929	6.37115	6.6161942	123.07346	7.5867038	0	85.730003	0.79269284	235.2606	332.10846	2.4075301	5.2928452	-141.6701	-887.21027	145.07779	-8.9255695	8.9255695	-1.0114501	59.955551	20.718788	-1.920097	32.646008	0.10009711	-6.9401922	0.34448171	2.5522335	0.31161469	3.5939424	34.566105	5.6180491	-141.89523	-885.59637	88.477852	-8.8905201	8.8905201	-1.10095	1.0353659	2907.5452	3.3233094	4.7450304	-125.72694	-859.21014	94.845627	-8.49191	8.49191	-1.09482	455.32993	269.19611	186.13382	378.92715	76.402756	471.09317	325.54807	83.062279	145.54512	0.59121108	0.40878892	0.83220351	0.16779648	1.0346195	0.71497178	255.25642	1.1203297	0.011400769	3.4047818	1.6393073	0.36354348	234.98438
0	O=C1N(C(=O)c2ccccc21)c1[nH0][nH]c2[nH0]cccc21	253.5	9	0.44444445	0.80000001	5	2.920022	8.3711786	729	35	15	28	47.302967	1.6893917	8	1	0.032258064	16	31	2	1	0.032258064	13	0	10.199589	7.5414519	6.0407801	3.782692	0	264.24399	20	0	14	0	0	0	4	2	0	0	23	13.68987	8.9911995	9.7708569	5.3914113	0	0.51481563	5.523562	114	1.560933	1.7126675	-1.7126675	0.15624756	0.15561974	16.745916	36.483322	0	31.000139	0	25.899061	0	49.019615	24.509808	0	9.4210396	5.6825762	31.009195	0	0.72759432	0.52070284	0.15968867	0.27240568	0.47929719	0.112717	167.17984	119.64223	36.691772	62.590836	110.12843	25.899061	1.715	-1.714	1.715	-1.714	0.15626822	0.15577596	0.72759432	0.52070284	0.15968867	0.27240568	0.47929719	0.112717	167.17984	119.64223	36.691772	62.590836	110.12843	25.899061	0.15626822	0.15577596	13.648394	5.3252597	2.1176472	8.7360535	3.3198056	1.2947626	1.4500999	35.978344	14.621656	7.1412444	4	0	0	1	10	42.237457	0	0	9.4210396	121.77609	48.280186	0	1.7585	3.1243138	43.966103	16.663008	0	54.095581	0	0	127.36174	0	2.3279202	7.1470699	47.724434	33.448536	19.787321	6.37115	6.6161942	123.07346	10.517568	0	78.949997	0.81193137	229.77068	325.45114	2.3335299	4.1982203	-146.00725	-892.13159	92.073807	-8.8097095	8.8097095	-1.2041301	53.634045	19.634127	-3.2856853	30.684999	0.000351575	-3.9913857	0.55711389	2.7555478	0.49097246	0.001906679	33.970684	4.7532701	-146.27792	-890.22974	36.635818	-8.9408703	8.9408703	-1.22496	0.70507169	2918.9802	3.3236327	3.9153893	-130.77728	-867.18872	39.826859	-8.6891003	8.6891003	-1.26765	449.04248	261.33557	187.70692	356.34244	92.700058	448.19049	321.72968	73.628639	126.46082	0.58198404	0.41801596	0.79356062	0.20643941	0.99810266	0.71647936	253.81743	1.1066363	0.00000328	3.4730654	1.6276774	0.006289842	238.78125
0	O=C1OC(=O)Nc2ccccc2C=NC2CCCCC2N=Cc2ccccc2N1	254	11	0.27272728	0.375	8	3.2499311	9.4822369	2086	46	12	51	80.323814	1.5749767	22	0	0	12	54	4	0	0	38	0	15.875802	12.75663	9.7311726	6.8818808	0	390.44299	29	0	22	0	0	0	4	3	0	0	32	20.053831	14.518297	14.186673	8.7659864	0	0.38828552	6	150	1.4713168	2.4352841	-2.4352841	0.1533982	0.12360721	72.031998	70.875656	0	17.238026	0	0	38.399021	41.912434	90.932053	0	0	29.637598	11.365152	0.27378201	0.786201	0.46723109	0.1107602	0.21379898	0.53276891	0.10303878	292.99017	174.12102	41.276531	79.675552	198.54471	38.399021	2.4400001	-2.438	2.4400001	-2.438	0.15327869	0.12346186	0.786201	0.46723109	0.1107602	0.21379898	0.53276891	0.10303878	292.99017	174.12102	41.276531	79.675552	198.54471	38.399021	0.15327869	0.12346186	22.203125	11.039481	6.2571902	16.3246	8.0207996	4.5064673	4.5150466	60.195446	31.842554	10.996224	4	0	0	2	18	38.498993	0	0	11.365152	248.11713	54.30188	0	4.6297998	0	50.654774	53.39254	0	6.37115	33.57106	0	141.14548	75.473625	53.237926	11.32384	58.724319	33.57106	0	14.335087	41.534996	216.61909	14.633273	34.428715	92.150002	0.74392694	372.66571	524.84052	4.0159998	5.4485698	-212.78928	-1791.6301	-8.3364296	-9.3058701	9.3058701	-0.34613001	127.86643	40.699127	-6.5713325	57.50206	0.30507022	-4.5159249	2.263345	4.8564606	3.5309291	22.24037	64.073395	4.2820539	-213.21068	-1768.4855	3.60306	-9.1388597	9.1388597	-0.61531001	0.77901983	5148.1797	3.6311822	4.9445772	-194.0137	-1757.2324	-18.85894	-9.2566996	9.2566996	-0.46375999	575.49933	360.57217	214.92714	462.76199	112.73731	879.79608	523.99237	145.64503	355.80374	0.62653798	0.37346202	0.80410522	0.19589479	1.5287527	0.91050041	387.68277	1.0650109	0.14899541	2.7928262	2.5214722	1.0780288	366.60938
0	O=C1OC(=O)C=2Cc3cc4CCc4cc3CC=21	254	8	0.375	0.60000002	5	2.7699323	7.8845592	470	28	6	27	37.104824	1.3742528	10	0	0	6	30	3	0	0	21	0	9.2078724	7.9831276	5.8425174	5.026021	1	226.23099	17	0	14	0	0	0	0	3	0	0	20	11.568549	8.8614426	8.2203465	6.2491498	0	0.58005506	5.321928	102	1.5382763	1.0764053	-1.0764053	0.27678904	0.24068201	55.942795	8.5307722	0	0	0	29.416998	0	26.236786	24.509808	0	0	2.503756	27.133842	0	0.66114086	0.46124977	0.17006248	0.33885914	0.53875023	0.16879667	115.22016	80.384193	29.637598	59.054596	93.890564	29.416998	1.076	-1.077	1.076	-1.077	0.27695167	0.24048282	0.66114086	0.46124977	0.17006248	0.33885914	0.53875023	0.16879667	115.22016	80.384193	29.637598	59.054596	93.890564	29.416998	0.27695167	0.24048282	10.88	3.7460978	1.5486419	7.9184484	2.6671286	1.083344	1.2423248	33.713928	14.76407	6.1084094	2	0	0	0	12	27.133842	0	0	0	108.1022	31.920755	0	1.26368	0	15.490929	58.724319	0	12.7423	81.844772	0	35.286369	0	0	5.9383001	58.724319	0	0	19.113449	0	110.75999	15.490929	0	43.369999	0.78082722	174.27475	289.73245	2.1900001	6.0902643	-125.27626	-714.3786	-27.114281	-9.4290304	9.4290304	-1.46355	29.466228	11.366314	-3.1578465	19.794729	0.000131105	-6.2577825	-1.2001452	3.8092077	0.080305442	-4.3040061	22.952576	5.5437999	-125.59691	-712.23462	-59.436069	-9.5924397	9.5924397	-1.4999599	0.79688954	2304.2139	3.1914301	5.5099673	-116.749	-700.49512	-51.595772	-9.47859	9.47859	-1.39241	422.96542	254.11142	168.854	290.13629	132.82913	273.42389	181.85576	85.257408	91.568115	0.60078532	0.39921468	0.68595743	0.31404254	0.64644498	0.4299542	225.6514	1.0556127	0.027063567	2.9361603	1.5238159	0.48302799	214.3125
0	Brc1ccc(cc1)C1C=2C(=O)Oc3ccccc3C=2OC(=N)C1C#N	254	11	0.45454547	0.83333331	6	3.0958464	9.0392609	1312	47	12	36	60.598042	1.6832789	11	2	0.051282052	12	39	3	3	0.07692308	23	1	14.409422	10.273502	8.3629589	5.8867512	0	395.21201	25	1	19	0	0	0	2	3	0	0	28	17.551678	12.137464	12.096556	8.0244045	0	0.43513325	5.8073549	138	1.6240126	1.7983	-1.7983	0.16567549	0.16280212	8.7261333	69.355042	8.458519	21.568544	0	14.708499	0	51.228157	92.644463	0	17.742489	0	30.771238	0	0.85571289	0.61035681	0.097623527	0.14428709	0.38964319	0.046663564	269.72336	192.38635	30.771238	45.479736	122.81673	14.708499	1.801	-1.7970001	1.801	-1.7970001	0.16546363	0.16304953	0.85571289	0.61035681	0.097623527	0.14428709	0.38964319	0.046663564	269.72336	192.38635	30.771238	45.479736	122.81673	14.708499	0.16546363	0.16304953	18.367348	7.5526471	3.3369722	13.651675	5.5388026	2.4226539	3.0245571	48.430721	18.765278	9.57938	3	0	0	1	16	31.30941	0	0	0	203.68723	49.582581	17.742489	4.0835538	10.999887	12.560065	34.862103	47.661102	10.781946	3.185575	4.4107962	181.11597	0	51.197521	9.45187	34.862103	42.059242	36.082764	35.812695	8.2985325	141.14548	12.560065	45.954094	83.169998	0.89519715	315.20309	441.48041	3.73	3.7738523	-186.86127	-1294.1434	34.88789	-9.6241102	9.6241102	-1.27925	78.418274	22.732229	-2.8987083	49.262924	0.27346379	-6.4603572	0.65327358	4.9842167	0.30807155	0.51216787	52.161633	3.8462207	-186.88329	-1284.903	14.1952	-9.5246601	9.5246601	-1.36431	0.49020201	6599.834	4.0864997	3.7568934	-172.4288	-1268.7153	23.38382	-9.6299	9.6299	-1.3001601	564.71259	244.38918	320.32339	483.72476	80.987816	440.1449	575.62115	75.934227	135.47624	0.43276736	0.56723261	0.8565858	0.14341423	0.77941406	1.019317	340.15787	1.2229749	0.099917196	3.2095933	1.9553509	1.0145422	323.15625
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1cccc(OC)c1	254	13	0.46153846	0.85714287	7	3.4020233	9.3429422	1940	50	12	45	72.652969	1.6145104	17	6	0.125	12	48	5	7	0.14583333	31	0	15.262538	12.196153	8.5619364	5.7260675	0	375.384	28	0	21	0	0	0	3	4	0	0	31	19.836134	14.137464	13.507239	8.0993195	0	0.39893496	5.9541965	152	1.4968983	2.4007971	-2.4007971	0.11412213	0.14926039	63.241043	79.2183	6.6995511	8.6190128	10.324173	25.899061	0	51.228157	61.274521	0	9.4210396	3.8753545	27.133842	10.271297	0.78302753	0.45689183	0.11556516	0.21697247	0.54310817	0.10140731	279.70163	163.20421	41.280491	77.503731	194.00114	36.223236	2.3989999	-2.401	2.3989999	-2.401	0.11421426	0.14910454	0.78302753	0.45689183	0.11556516	0.21697247	0.54310817	0.10140731	279.70163	163.20421	41.280491	77.503731	194.00114	36.223236	0.11421426	0.14910454	21.240376	9.0133333	4.1259766	14.708885	6.1494427	2.7852483	3.2304089	54.803482	25.056519	10.29051	4	0	0	2	15	36.554882	0	0	9.4210396	220.6685	58.71896	13.566921	2.5100999	32.012432	13.274315	47.724434	25.385227	6.37115	91.315216	0	146.3889	17.643185	8.0001755	10.59495	47.724434	27.662895	46.39777	17.985727	8.0001755	141.14548	30.9175	68.281059	91.230003	0.76847053	357.20535	488.48196	3.102	6.2156997	-209.0681	-1552.9253	7.2280698	-8.9407597	8.9407597	-0.94221002	109.86921	31.730335	-0.78976178	54.920265	0.028594352	-7.7014899	0.56253415	4.7297912	0.51234967	17.897692	55.710026	5.6621518	-209.56607	-1543.1558	-36.22282	-8.8746099	8.8746099	-0.98111999	0.77890927	6584.499	4.1881623	6.2576385	-191.1745	-1520.5387	-28.851021	-8.8626699	8.8626699	-1.00766	624.98871	407.69626	217.29247	504.81134	120.17738	978.06335	521.71924	190.40379	456.34412	0.65232575	0.34767422	0.80771273	0.19228728	1.5649295	0.83476579	382.75864	1.0944638	0.13081181	4.1111598	1.8930404	1.4869208	342.98438
0	FC(F)(F)C1=NNC(=O)C1=NNc1cccc([N+](=O)[O-])c1	254	10	0.5	1	5	3.2246063	8.4832811	978	30	6	27	58.533489	2.167907	6	4	0.14285715	6	28	4	5	0.17857143	18	0	10.00968	5.309401	5.3256207	2.5713673	0	301.18399	21	0	10	0	3	0	5	3	0	0	22	15.620955	6.2151785	9.7867126	3.588335	0	0.46827638	5.4594316	108	1.8693678	2.1438181	-2.1438181	0.2043763	0.12314332	31.209358	21.089579	0	30.637129	0	19.649082	9.0455017	12.254904	12.254904	0	58.44334	3.8753545	47.497971	0	0.67446399	0.54613775	0.20887105	0.32553604	0.45386225	0.11666498	165.88922	134.32648	51.373325	80.067909	111.63065	28.694584	2.1440001	-2.142	2.1440001	-2.142	0.20429105	0.1232493	0.67446399	0.54613775	0.20887105	0.32553604	0.45386225	0.11666498	165.88922	134.32648	51.373325	80.067909	111.63065	28.694584	0.20429105	0.1232493	17.355371	7.0507812	4.4875345	12.3142	4.9091597	3.0792651	2.8786845	31.177757	13.702242	6.1675262	3	0	0	2	9	32.409	0	0	18.842079	112.03342	73.678787	0	1.4108	17.888229	43.505638	23.862217	50.935009	0	33.326015	0	70.572739	0	50.393833	6.57868	30.947832	78.206352	76.582748	0	23.401724	70.572739	10.772279	0	111.67	1.0139096	245.95712	297.05212	1.95276	2.0422368	-208.51491	-1112.2616	-54.619862	-9.5749798	9.5749798	-1.79212	65.683136	27.30718	0.58625066	28.46167	0.001902805	-10.714354	0.27767721	2.7745628	0.96425962	6.8601456	27.875418	1.896976	-208.06837	-1106.5525	-66.528938	-9.7596903	9.7596903	-1.9165601	0.94676566	4513.1738	3.871017	1.7843604	-185.83783	-1068.6602	-87.185783	-9.5395298	9.5395298	-1.9897799	457.60861	186.99333	270.6153	316.21356	141.39505	400.9137	579.65796	83.621948	178.74423	0.40863159	0.59136844	0.69101316	0.30898684	0.87610608	1.2667111	253.7542	1.359843	0.007872191	3.3626904	1.7006072	0.29835594	221.48438
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.NC1CC=CCC(N)CC=CC1	254	7	0.42857143	0.75	4	2.5668185	9.0908241	1018	64	12	68	128.49791	1.8896751	24	10	0.14705883	12	68	8	10	0.14705883	48	0	22.233318	12.60193	11.888465	7.242054	0	624.47601	44	0	22	0	0	0	8	14	0	0	44	33.722885	14.258784	20.469917	9.2323132	0	0.266765	6.4594316	208	0.0000000155	4.874002	-4.874002	0.064359725	0.071685866	48.945782	107.31091	34.476051	0	37.565384	13.399102	26.798204	34.805252	49.019615	0	0	0	203.58629	28.837318	0.46953478	0.54083246	0.39747933	0.53046519	0.45916757	0.13298589	274.55762	316.24847	232.42361	310.18631	268.49542	77.762688	4.8699999	-4.868	4.8699999	-4.868	0.064476386	0.07169269	0.46953478	0.54083246	0.39747933	0.53046519	0.45916757	0.13298589	274.55762	316.24847	232.42361	310.18631	268.49542	77.762688	0.064476386	0.07169269	42.022728	21.07	14.76	31.138832	15.49686	10.799777	10.967138	74.75103	32.452969	13.935565	4	0	0	4	20	0	0	0	0	227.26924	260.70062	62.61882	3.5610001	116.56483	42.513699	7.9639373	305.61005	0	0	0	141.14548	75.473625	27.027342	14.88388	42.513699	50.770454	305.61005	18.450794	82.334862	216.61909	0	0	367.42001	0.91830975	584.7439	680.02759	3.0580001	2.5576789	-401.89172	-3159.948	19.87652	-9.3102303	9.3102303	-2.60569	92.220116	36.040699	-34.371441	50.738564	0.11674716	-29.830198	4.5117059	8.905345	9.179491	-8.0929422	85.110008	2.7153025	-403.10208	-3131.7576	98.830872	-9.7016602	9.7016602	-2.6774199	0.54215407	42308.477	8.231061	3.148591	-362.86234	-3097.3645	-62.16243	-9.3669796	9.3669796	-2.61641	966.34729	446.6821	519.66522	440.79721	525.55011	2175.3418	2529.7302	72.983093	354.38834	0.46223766	0.53776234	0.45614782	0.54385215	2.2510974	2.6178272	590.60529	1.2544402	0.014981043	8.6657829	1.8041326	1.0606664	497.8125
0	S=C(N)C1=Cc2ccccc2OC1=N	254	7	0.42857143	0.75	4	2.5758195	7.3247094	284	21	6	22	38.888214	1.7676461	8	2	0.086956523	6	23	3	3	0.13043478	14	0	8.0970945	5.3867512	4.4639964	2.9047005	0	204.25299	14	0	10	0	0	0	2	1	0	1	15	10.129392	6.4222851	6.6815405	4.1329932	0	0.61744827	4.9068904	72	2.0173109	1.1595889	-1.1595889	0.16284008	0.26856706	4.4170794	29.78545	48.622536	21.568544	0	0	0	33.185421	36.764713	0	0	0	14.700561	6.6511192	0.89089328	0.46655059	0.10910669	0.10910669	0.53344941	0	174.34375	91.301811	21.351681	21.351681	104.39361	0	1.159	-1.159	1.159	-1.159	0.16307162	0.26833478	0.89089328	0.46655059	0.10910669	0.10910669	0.53344941	0	174.34375	91.301811	21.351681	21.351681	104.39361	0	0.16307162	0.26833478	10.515555	4.2448978	2.1728394	7.7459879	3.0457709	1.5278145	1.685179	28.836344	11.141656	5.7097912	2	0	0	2	7	31.384512	0	0	17.742489	83.459549	32.587418	17.742489	1.49777	43.897076	5.5279493	0	0	3.185575	3.185575	0	102.24471	17.643185	50.435455	5.9560099	0	10.999887	31.671967	11.614578	32.897186	70.572739	23.171133	45.192028	91.190002	0.80253041	195.69542	254.51123	1.164	4.2025714	-100.47277	-537.40924	56.598061	-8.7292805	8.7292805	-1.2179	49.006676	13.312861	-0.25667158	27.393356	0.023146782	-4.4112492	0.40816537	1.6541629	0.29865417	6.2149811	27.650028	4.9216652	-102.11722	-537.0531	42.0937	-9.0966501	9.0966501	-1.23376	0.68989789	1663.2144	2.853579	4.5591435	-91.492691	-521.82904	57.030109	-8.9230804	8.9230804	-1.46433	386.8511	252.62236	134.22873	340.90717	45.943916	292.78931	155.57111	118.39363	137.21822	0.65302223	0.34697777	0.8812362	0.11876383	0.75685275	0.40214723	209.47096	1.0904398	0.029641263	2.7656217	1.4158531	0.47614706	187.3125
0	Clc1ccc(cc1)c1[nH0]c(sc1)C(C#N)=Cc1c[nH0]ccc1	254	13	0.46153846	0.85714287	7	3.4166412	8.6019363	1152	30	17	32	52.538963	1.6418426	10	4	0.11764706	17	34	1	5	0.14705883	15	1	12.973782	9.2735023	7.7550535	4.6814094	0	323.80701	22	0	17	1	0	0	3	0	0	1	24	15.363597	11.242276	10.758351	6.7491498	0	0.46637034	5.5849624	112	1.4763026	1.2038267	-1.2038267	0.14939085	0.21819948	46.687191	51.561951	20.299505	19.760618	0	0	0	53.436695	80.577621	0	17.742489	0	11.365152	0	0.96229601	0.54115814	0.037703965	0.037703965	0.45884186	0	290.06607	163.12196	11.365152	11.365152	138.30927	0	1.2029999	-1.205	1.2029999	-1.205	0.14962594	0.21825726	0.96229601	0.5338313	0.037703965	0.037703965	0.4661687	0	290.06607	160.91342	11.365152	11.365152	140.51781	0	0.14962594	0.21825726	16.84375	8.203125	4.5211182	12.352443	5.9195466	3.224494	3.3236754	44.96793	16.93207	9.2186871	3	0	0	0	17	29.107641	0	0	0	249.83046	15.375164	0	4.9489841	0	33.57106	0	47.661102	4.115149	0	0	168.73233	17.643185	70.426331	9.0621004	0	64.630417	0	20.716896	12.628504	156.10384	17.643185	70.426331	49.57	0.80063945	301.43121	404.43549	3.8429999	2.0220923	-151.7794	-936.73328	144.54601	-8.8274097	8.8274097	-1.46202	58.053707	9.6508656	-0.59558678	43.237995	0.000175508	-2.3285401	0.57957071	4.4980206	3.6601334	0.087081879	43.83358	2.2044494	-152.47159	-933.60864	131.93506	-9.03759	9.03759	-1.5353301	0.35539332	6499.5024	4.480195	3.5989437	-136.77496	-911.14203	148.15865	-9.0466299	9.0466299	-1.72294	553.82593	272.76215	275.52814	529.96185	23.864037	328.13287	332.01141	2.7659769	3.8785264	0.49250522	0.49749956	0.95691055	0.04308942	0.59248382	0.59948695	318.00046	1.0557668	0.0000492	4.0573025	1.9220853	0.028447941	306.70312
0	Br.BrC(c1[nH0]cccc1)C(Br)c1ccccc1[N+](=O)[O-]	254	9	1	0	0	2.9981515	8.2163019	694	29	12	31	58.665733	1.8924431	11	4	0.12903225	12	31	1	4	0.12903225	18	0	15.033669	7.2735028	7.3650565	4.0267091	1	466.95499	20	3	13	0	0	0	2	2	0	0	20	13.828063	8.5436058	9.1090612	5.5580783	0	0.4689956	5.321928	94	0.0000000931	1.3580433	-1.3580433	0.20276392	0.19051144	39.740131	44.850674	6.7010193	0	0	6.6995511	0	24.509808	136.26932	50.81604	0	0	39.613625	0	0.86737359	0.71938336	0.11344103	0.13262644	0.28061664	0.019185418	302.88699	251.20879	39.613625	46.313175	97.991371	6.6995511	1.358	-1.358	1.358	-1.358	0.20250368	0.19072165	0.86737359	0.71938336	0.11344103	0.13262644	0.28061664	0.019185418	302.88699	251.20879	39.613625	46.313175	97.991371	6.6995511	0.20250368	0.19072165	18.049999	8.4444447	4.4963264	19.189209	9.007143	4.8075237	8.6419964	43.168724	18.471277	9.0675917	1	0	0	0	15	5.6825762	0	0	0	284.36734	47.330151	0	5.7111001	0	23.871145	0	50.935009	5.9423227	0	0	140.71664	8.5606508	153.62077	9.0930405	7.0856161	16.78553	50.935009	14.502974	2.7567475	140.71664	0	150.86401	58.709999	1.1448581	349.20016	407.87152	5.5900002	2.9923854	-170.28067	-950.38477	64.100754	-9.9147196	9.9147196	-0.89872003	58.843166	7.7804899	-1.5204434	33.871761	0.030626135	-4.5207438	1.2276667	6.7544713	3.0984225	9.1781502	35.392204	3.2061744	-169.7431	-944.34998	84.019447	-9.8541298	9.8541298	-1.05497	0.90605778	93346.898	14.138797	2.9228106	-159.5015	-933.03741	63.598171	-10.13862	10.13862	-1.39065	649.78424	229.6087	420.17554	585.78766	63.996567	311.80862	570.59839	190.56683	258.78976	0.35336146	0.64663857	0.90151107	0.098488949	0.47986484	0.87813514	357.82266	1.6898569	0.008570358	9.0095768	3.0826323	0.83407271	276.32812
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Cc1cccc(OC)c1O)C=Cc1cccc(OC)c1O	254	16	0.5	1	8	3.7418618	9.9028711	3629	57	18	54	88.286263	1.6349308	20	12	0.21428572	18	56	4	14	0.25	34	0	18.166548	13.928204	9.81357	6.9641018	0	464.42999	34	0	24	0	0	0	2	8	0	0	36	24.827698	16.258783	16.260458	9.8989792	0	0.33644459	6.1699252	172	1.6363505	2.9488597	-2.9488597	0.096534707	0.12099415	54.412395	101.505	33.834076	0	20.648346	13.399102	0	61.274521	73.529427	0	0	0	67.862099	20.542593	0.72606248	0.49933973	0.19777001	0.27393752	0.50066024	0.076167502	324.55542	223.20863	88.404686	122.45213	223.79892	34.047447	2.948	-2.9460001	2.948	-2.9460001	0.096675709	0.12118126	0.72606248	0.49933973	0.19777001	0.27393752	0.50066024	0.076167502	324.55542	223.20863	88.404686	122.45213	223.79892	34.047447	0.096675709	0.12118126	28.569445	13.5168	7.2874198	20.39813	9.5447054	5.1060195	5.7262988	64.191856	28.208139	12.143089	2	0	0	2	20	0	0	0	0	277.90903	120.10279	27.133842	5.2722001	72.770226	14.171232	0	101.87002	12.7423	70.767738	0	141.14548	70.572739	26.487207	12.69244	14.171232	72.770226	101.87002	33.716011	5.513495	141.14548	70.572739	70.767738	150.56	0.80107194	447.00754	579.76062	6.342	8.9622583	-273.89856	-2089.366	-38.053391	-8.78759	8.78759	-1.6542799	132.3017	21.752342	-3.6610689	73.401047	0.064445421	-10.907307	2.807023	6.7286506	3.0855405	27.548187	77.062119	8.3936567	-274.62823	-2060.3857	-31.724159	-8.8041601	8.8041601	-1.56446	2.3412335	13640.459	5.4194393	8.3360786	-252.25407	-2058.6516	-61.91235	-8.7337704	8.7337704	-1.76072	748.14874	459.92914	288.2196	551.53119	196.61752	1355.8711	849.09491	171.70953	506.77615	0.61475629	0.38524371	0.7371946	0.2628054	1.8123015	1.134928	461.85056	1.114242	0.016168846	5.4782667	2.1863885	0.69659871	416.8125
0	O=C(Nc1cccc(N=[N+]([O-])c2cccc(NC(=O)C)c2)c1)C	254	13	0.46153846	0.85714287	7	3.5007758	8.7327719	1342	30	12	39	65.375801	1.6763026	16	8	0.2	12	40	3	9	0.22499999	25	0	12.737974	9.6188021	6.8807707	4.6427345	0	312.32898	23	0	16	0	0	0	4	3	0	0	24	16.819626	11.120955	10.935561	6.4206867	0	0.43892586	5.5849624	112	1.7798523	1.9214833	-1.9214833	0.12421766	0.16984618	107.69613	34.123089	0	17.238026	32.598614	0	0	36.764713	39.328522	0	26.386564	0	27.133842	0.27378201	0.81338054	0.40395004	0.085237741	0.18661948	0.59604996	0.10138173	261.53705	129.88742	27.407623	60.006237	191.65585	32.598614	1.92	-1.921	1.92	-1.921	0.12447917	0.16970327	0.81338054	0.40395004	0.085237741	0.18661948	0.59604996	0.10138173	261.53705	129.88742	27.407623	60.006237	191.65585	32.598614	0.12447917	0.16970327	19.326389	9.4746094	6.7901235	13.533203	6.5174561	4.6079283	3.834872	45.634689	22.345312	8.5903702	4	0	0	2	10	53.520405	0	0	11.365152	185.28485	55.261078	0	3.5290999	0	50.463135	47.724434	26.836138	0	16.663008	0	141.14548	0	77.679024	8.6866798	51.648499	16.663008	26.836138	0	47.048492	141.14548	10.517568	66.652031	99.309998	0.76366746	321.54327	408.9856	1.933	5.1147389	-175.77599	-1127.922	43.546169	-8.9368496	8.9368496	-1.01771	78.406509	27.874865	-9.127182	38.48156	0.026368486	-5.3004827	0.78525788	3.7292249	0.73122609	7.509233	47.608742	5.0508957	-176.1832	-1122.8574	35.83466	-8.8056202	8.8056202	-1.1372401	1.1898856	6601.3218	4.5973682	5.4411168	-159.11465	-1101.1207	2.72332	-8.7673903	8.7673903	-1.20973	577.05304	384.51474	192.53831	462.11047	114.9426	738.26831	369.86609	191.97644	368.40222	0.66634208	0.33365789	0.80081105	0.19918895	1.2793769	0.64095682	333.78452	1.0606524	0.048273064	4.6932468	1.4902911	1.0311595	294.46875
0	S1C2=C(N(c3ccccc3)C1=C(C(=O)C)C(=O)C)C(=O)c1ccccc1C2=O	254	10	0.5	1	5	3.0823662	9.3877163	1736	53	12	43	68.61853	1.5957798	15	5	0.10869565	12	46	6	6	0.13043478	28	0	16.001104	12.696153	9.4500961	6.7380338	0	389.431	28	0	22	0	0	0	1	4	0	1	31	19.999271	14.714814	13.413591	9.287694	0	0.39893496	5.9541965	154	1.6955903	1.9219477	-1.9219477	0.10740996	0.15201703	36.708946	60.15678	0	16.917038	16.917038	0	0	62.005161	105.54494	0	0	0	54.267685	0	0.79806763	0.6292389	0.1539432	0.2019324	0.37076107	0.047989205	281.33289	221.81779	54.267685	71.184723	130.6998	16.917038	1.92	-1.92	1.92	-1.92	0.10729167	0.15208334	0.79806763	0.6292389	0.1539432	0.2019324	0.37076107	0.047989205	281.33289	221.81779	54.267685	71.184723	130.6998	16.917038	0.10729167	0.15208334	21.240376	8.6257086	3.7647583	15.394655	6.1713886	2.6688175	3.3930857	55.929893	24.490105	10.776995	4	0	0	0	16	54.267685	0	0	0	231.66418	55.908794	0	3.6921999	3.1243138	22.750444	47.724434	0	54.095581	8.6149626	0	158.78867	0	101.62832	10.703	95.448868	0	3.1243138	14.986113	2.7567475	158.78867	22.750444	98.871574	71.519997	0.78905481	352.51761	493.54111	3.9219999	4.7024236	-203.92963	-1566.6808	-6.4601698	-8.2582598	8.2582598	-1.77741	112.48882	30.356564	-1.2787418	48.840164	0.3837449	-3.4522109	-5.8405795	8.3316545	1.3230668	30.417265	50.118908	5.2124128	-205.81578	-1558.7625	-35.698608	-8.7405701	8.7405701	-1.5804501	0.43711367	5467.354	3.7469106	4.7652655	-188.98132	-1532.7496	-32.3111	-8.4777098	8.4777098	-1.78093	590.01215	313.47314	276.539	478.05884	111.9533	601.86847	530.9549	36.934151	70.913567	0.53129947	0.46870053	0.81025255	0.18974745	1.020095	0.89990497	376.34833	1.1068294	0.083395526	3.434248	2.3348331	0.99175185	351.84375
0	OC1CCC2(C)C3CCC4(C)C(CCC4(O)C(O)C)C3CCC2(C)C1	254.5	11	0.45454547	0.83333331	6	3.1145928	9.0151243	1278	59	0	63	74.285004	1.1791271	38	8	0.12121212	0	66	0	8	0.12121212	66	0	16.592354	15.250712	10.659056	9.9190512	0	350.543	25	0	22	0	0	0	0	3	0	0	28	18.250711	15.250712	11.573751	9.9190512	0	0.43513325	5.8073549	152	1.6681539	1.8689053	-1.8689053	0.11252303	0.20962407	140.75774	18.34063	0	0	30.972517	0	0	97.059494	56.243034	0	0	0	0	23.30262	0.85198069	0.4816381	0.063550979	0.14801933	0.51836193	0.084468342	312.40091	176.60515	23.30262	54.275139	190.07089	30.972517	1.875	-1.869	1.875	-1.869	0.112	0.20973782	0.85198069	0.4816381	0.063550979	0.14801933	0.51836193	0.084468342	312.40091	176.60515	23.30262	54.275139	190.07089	30.972517	0.112	0.20973782	18.367348	5.5104165	2.1797709	18.367348	5.5104165	2.1797709	4.0484695	66.464134	41.541866	9.8471003	3	0	0	3	22	0	0	0	0	283.45291	0	40.700764	3.892	76.155678	0	12.937299	0	13.232388	0	0	0	169.81564	133.30406	9.89814	0	76.155678	13.232388	12.937299	0	169.81564	0	133.30406	60.689999	0.67241383	366.67603	521.32031	4.467	1.0714966	-186.64262	-1727.8972	-187.97372	-10.08654	10.08654	3.05777	135.49535	29.39653	-0.97485012	58.286091	0	-0.85532659	0.92467642	15.438127	0.67910266	31.449917	59.260944	1.2518203	-187.25027	-1696.3798	-101.85356	-10.62397	10.62397	2.68701	0.3320505	5211.9946	3.8559494	0.98823583	-176.75359	-1703.8674	-173.95352	-10.25774	10.25774	2.6435399	558.02069	424.57806	133.44264	450.89395	107.12675	796.08386	249.4043	291.13541	546.67957	0.76086438	0.23913564	0.80802369	0.19197631	1.4266207	0.4469445	381.5051	0.93466449	0.11843614	3.4851153	1.6108081	1.1993868	375.04688
0	s1c2ccccc2[nH0]c1C(=NNc1cccc2ccccc12)C#N	254.5	12	0.5	1	6	3.4050772	8.8660669	1411	37	19	36	54.387127	1.5107535	12	4	0.1025641	21	39	1	5	0.12820514	16	1	13.417238	10.350853	8.2414961	5.6487174	0	328.39899	24	0	19	0	0	0	4	0	0	1	27	16.35516	12.526733	11.847668	8.1910715	0	0.44886449	5.7548876	128	1.3058519	1.479506	-1.479506	0.12697902	0.17353348	8.9080906	62.294411	20.299505	35.079182	0	0	0	30.902948	110.29414	0	31.038883	0	5.6825762	0	0.98133796	0.58429784	0.018662008	0.018662008	0.41570213	0	298.81717	177.91855	5.6825762	5.6825762	126.58119	0	1.479	-1.48	1.479	-1.48	0.12711291	0.17364866	0.98133796	0.58429784	0.018662008	0.018662008	0.41570213	0	298.81717	177.91855	5.6825762	5.6825762	126.58119	0	0.12711291	0.17364866	17.415638	8.1314831	3.9077277	11.848846	5.4310379	2.5753858	2.6813138	48.741516	18.038485	9.7583551	3	0	0	1	16	32.846104	0	0	9.4210396	222.55525	28.774267	0	4.7892842	0	37.430504	0	47.661102	0.92957383	16.663008	0	202.11089	0	34.034435	9.9340696	0	64.507896	0	17.531321	28.680832	194.07503	2.7567475	31.277687	61.07	0.75840062	304.49973	433.0152	4.7329998	3.5503118	-156.80603	-1057.5985	183.7285	-8.4041405	8.4041405	-1.1523499	75.541031	13.586941	2.3150482	52.364006	0.000377956	-2.9275875	-0.41979909	6.2324047	0.44380486	3.7770991	50.048958	3.0216084	-158.3745	-1058.9027	157.75648	-8.5067997	8.5067997	-1.26062	0.62342054	6463.7002	4.436492	2.791996	-141.65871	-1027.7998	180.59303	-8.5762997	8.5762997	-1.4339401	578.98016	307.05811	271.92206	568.24304	10.737104	454.13892	402.44464	35.13604	51.694283	0.53034306	0.46965694	0.98145515	0.018544856	0.78437734	0.69509232	336.24081	1.0242463	0.0000122	4.7359447	1.7683932	0.016568003	320.625
0	O=C(N)NN=CC(=NNC(=O)N)C	254.5	9	0.44444445	0.80000001	5	3.049191	7.037127	314	11	0	23	41.703228	1.8131839	10	8	0.36363637	0	22	4	10	0.45454547	18	0	6.9429746	3.0773504	3.2032931	0.78867513	0	186.175	13	0	5	0	0	0	6	2	0	0	12	10.267585	3.4391575	6.0197444	0.98559856	0	0.5894835	4.5849624	52	3.2748437	2.0193455	-2.0193455	0.16524717	0.17363618	12.796158	27.710854	0	51.714077	0	0	34.881084	18.747677	0	0	18.842079	34.884552	0	13.302238	0.60978782	0.40293622	0.22635795	0.39021221	0.59706378	0.16385426	129.81085	85.776543	48.18679	83.067871	127.10217	34.881084	2.0179999	-2.02	2.0179999	-2.02	0.1655104	0.17376238	0.60978782	0.40293622	0.22635795	0.39021221	0.59706378	0.16385426	129.81085	85.776543	48.18679	83.067871	127.10217	34.881084	0.1655104	0.17376238	13	7.4081631	9.9173555	9.5579996	5.2919998	6.9120002	3.8908412	23.67193	12.84807	4.329412	4	0	0	4	2	45.975922	0	0	54.327057	49.707954	41.580635	0	-1.3153	101.57083	12.41666	17.214357	0	0	33.326015	0	0	0	81.050446	4.7039199	47.724434	33.326015	35.776459	0	65.794373	0	12.41666	50.540371	134.96001	0.85559839	212.87872	217.59625	-1.302	4.652988	-115.30304	-542.81226	-1.31341	-9.2193298	9.2193298	-0.20631	24.112663	13.364621	-10.706285	1.0391737	0.054971319	-5.6499	0.91134042	0.4393248	3.6485894	8.3032303	11.74546	4.2523179	-115.67245	-544.80524	-12.93385	-9.6032104	9.6032104	-0.34218001	0.36847705	2137.5513	3.3884227	4.4511013	-99.98864	-522.24146	-7.3549399	-9.0222502	9.0222502	-0.72296	395.19324	258.65433	136.53893	241.85742	153.33582	521.96442	275.80862	122.11539	246.15578	0.65450084	0.34549913	0.61199784	0.38800213	1.3207828	0.69790828	207.93517	1.1492283	0.018591426	3.1033351	1.420246	0.42314091	162
0	N#CCC[nH0]1c[nH0]c2c1[nH0]c[nH0]c2N	255	8	0.5	1	4	2.743655	7.2959661	303	19	9	22	34.597721	1.5726236	8	4	0.17391305	10	23	0	4	0.17391305	12	1	7.3823323	4.5689139	4.1092858	1.3535534	0	188.194	14	0	8	0	0	0	6	0	0	0	15	9.9662552	5.2675848	6.8256984	1.6666666	0	0.61744827	4.9068904	70	1.9142871	1.4644045	-1.4644045	0.11269798	0.21438444	21.723097	58.768517	64.895836	11.190562	0	0	0	0	0	0	17.742489	17.047728	6.6511192	0	0.88032055	0.20927922	0.11967945	0.11967945	0.79072076	0	174.32051	41.441338	23.698847	23.698847	156.57802	0	1.464	-1.465	1.464	-1.465	0.11270492	0.21433447	0.88032055	0.20927922	0.11967945	0.11967945	0.79072076	0	174.32051	41.441338	23.698847	23.698847	156.57802	0	0.11270492	0.21433447	10.515555	4.6799998	2.1728394	6.7839298	2.904815	1.3089901	1.4075758	26.014343	14.685656	5.0071526	4	0	0	1	5	34.790218	0	0	17.742489	105.98854	29.080677	0	0.58858401	32.897186	52.25568	0	47.661102	0	0	0	37.430504	18.868406	20.767498	5.0170398	0	83.315041	0	16.601746	6.187367	103.77623	0	0	93.410004	0.79217392	198.01935	237.56651	-0.78794003	2.8180754	-102.93896	-538.11945	116.86679	-8.9146605	8.9146605	-0.30303001	20.850145	6.1243243	-0.50589603	15.693595	0.003341324	-2.4672043	0.023454159	1.1501384	0.32104582	-2.144707	16.199492	2.3429189	-103.11169	-538.10889	82.842438	-9.2312202	9.2312202	-0.51966	0.26417807	1592.6938	2.9091311	2.6192567	-88.596001	-516.28552	87.380463	-8.98769	8.98769	-0.62884003	382.03876	281.58688	100.45186	331.77338	50.265381	412.24323	147.16197	181.13504	265.08124	0.73706371	0.26293629	0.86842859	0.13157143	1.0790613	0.38520169	205.76334	1.0906833	0.050160542	2.6919816	1.3754731	0.602911	172.54688
0	Oc1cccc(O)c1Cc1c(O)cccc1O	255	8	0.5	1	4	2.7837698	7.8977685	500	26	12	29	41.756184	1.4398683	12	6	0.2	12	30	0	6	0.2	18	0	8.960063	7.1712084	5.0895677	4.1951408	0	232.235	17	0	13	0	0	0	0	4	0	0	18	12.413849	8.4138489	8.0922241	5.7828231	0	0.54234898	5.1699252	86	1.9876434	1.6776339	-1.6776339	0.12954327	0.21427086	21.649164	59.426395	0	0	41.296692	0	0	49.019615	24.509808	0	0	0	0	31.070162	0.68116373	0.4608483	0.13688993	0.31883627	0.53915167	0.18194632	154.60498	104.59959	31.070162	72.366852	122.37225	41.296692	1.675	-1.678	1.675	-1.678	0.12955225	0.21394518	0.68116373	0.4608483	0.13688993	0.31883627	0.53915167	0.18194632	154.60498	104.59959	31.070162	72.366852	122.37225	41.296692	0.12955225	0.21394518	13.432098	5.7600002	3.0625	9.936574	4.1733589	2.1822677	2.4393463	34.089516	13.118484	6.2535958	4	0	0	4	9	0	0	0	0	115.07654	33.834076	54.267685	2.0997701	101.54091	0	0	0	6.37115	18.868406	0	105.85911	0	20.973713	6.23492	0	101.54091	0	27.344862	0	124.72751	0	0	80.919998	0.76806974	226.97183	302.36185	2.714	2.3394704	-134.90591	-796.37598	-126.23346	-8.8648701	8.8648701	0.48859999	45.617664	3.5996392	0.075835921	36.663002	0.016540414	-6.6526604	0.64148772	3.8563159	0.11832533	0.84068036	36.587166	2.2463923	-135.32234	-791.82709	-137.9097	-8.6635103	8.6635103	0.33515	0.63881183	1899.3535	2.8598225	1.9659606	-125.7333	-781.73438	-126.16333	-8.8977604	8.8977604	0.42598	423.80951	275.43002	148.37949	280.11932	143.69017	461.34528	248.98079	127.05053	212.3645	0.64989108	0.35010892	0.66095573	0.33904424	1.0885676	0.58748275	244.78934	1.0836278	0.18565375	2.6748023	1.5437626	1.1525069	214.3125
0	O=C(Nc1cc(N=Nc2ccccc2)c(C)c(NC(=O)C)c1)C	255	11	0.45454547	0.83333331	6	3.3208904	8.7656603	1260	31	12	41	65.114113	1.5881491	18	9	0.21428572	12	42	3	10	0.23809524	27	0	13.252376	10.541451	7.1208458	5.0653839	0	310.35699	23	0	17	0	0	0	4	2	0	0	24	16.819626	11.991199	10.952397	6.848207	0	0.43892586	5.5849624	112	1.9103056	1.8078589	-1.8078589	0.12287607	0.18045288	91.49147	43.256805	0	17.238026	25.899061	0	0	67.767296	36.764713	18.842079	0	0	27.133842	0.27378201	0.83780944	0.45876729	0.083390236	0.16219053	0.54123271	0.078800291	275.36038	150.78171	27.407623	53.306686	177.88536	25.899061	1.808	-1.809	1.808	-1.809	0.12278761	0.18021005	0.83780944	0.45876729	0.083390236	0.16219053	0.54123271	0.078800291	275.36038	150.78171	27.407623	53.306686	177.88536	25.899061	0.12278761	0.18021005	19.326389	9.4746094	6.4280496	13.533203	6.5174561	4.3622169	3.834872	47.926273	24.233727	8.9064026	4	0	0	2	11	45.975922	0	0	11.365152	201.09335	52.697266	0	4.32722	0	46.53907	47.724434	0	3.185575	33.326015	0	123.50229	0	111.00504	9.0404396	47.724434	33.326015	0	3.185575	47.048492	123.50229	10.517568	99.978043	82.919998	0.7303977	328.66708	424.91507	2.862	6.4767857	-168.73557	-1141.4633	25.367451	-8.6916904	8.6916904	-0.31775999	71.47612	16.734287	-7.2419486	39.851414	0.026263269	-4.3001618	0.59333926	4.3603191	0.549546	9.9104958	47.093365	5.2485018	-169.10023	-1136.4718	15.71851	-8.7467203	8.7467203	-0.3583	0.97357446	5421.4082	4.1795092	6.3264194	-152.93761	-1117.8197	-1.26126	-8.5933504	8.5933504	-0.31788	575.4223	374.89847	195.9747	487.10394	88.318367	677.81641	354.51822	178.92377	323.29819	0.65151882	0.34057543	0.84651554	0.15348443	1.177946	0.61610091	343.07031	1.0231725	0.027244283	3.8908498	2.2965541	0.64221752	303.32812
0	Brc1ccc(cc1)c1oc(cc1)C=C1C(=O)NC(=O)NC1=O	255	13	0.46153846	0.85714287	7	3.4056711	8.5945644	1141	32	11	31	56.447403	1.8208839	9	2	0.060606062	11	33	4	3	0.090909094	18	0	12.638406	8.0414515	7.0620022	4.059401	0	361.151	22	1	15	0	0	0	2	4	0	0	24	15.68987	9.5685492	10.524878	5.7659864	0	0.46637034	5.5849624	116	1.4888977	2.0621507	-2.0621507	0.15977213	0.22084177	4.4607477	29.857702	19.125578	17.238026	0	25.899061	17.440542	61.274521	68.134659	0	0	13.566921	27.407623	2.503756	0.69740278	0.60258615	0.15154031	0.30259722	0.39741382	0.1510569	200.09123	172.88748	43.478302	86.817902	114.02166	43.339603	2.0599999	-2.0610001	2.0599999	-2.0610001	0.15970874	0.22076662	0.69740278	0.60258615	0.15154031	0.30259722	0.39741382	0.1510569	200.09123	172.88748	43.478302	86.817902	114.02166	43.339603	0.15970874	0.22076662	16.84375	7.2664361	4.1103301	12.827758	5.4566073	3.0551844	3.1816382	40.859138	17.238863	8.2335968	3	0	0	2	11	40.700764	0	0	11.365152	160.9536	62.760399	0	2.5318	36.0215	15.347524	47.724434	0	5.4488211	12.692922	0	117.54861	17.643185	69.816307	8.22264	81.093994	0	36.0215	8.6343956	11.689501	105.85911	32.990707	45.954094	88.410004	0.95291775	286.90915	378.99493	2.2390001	2.8044939	-177.39726	-1042.1604	-40.934761	-9.0252199	9.0252199	-1.7037899	38.998665	12.594409	-16.233086	15.577795	0.063095458	-10.023892	0.28113481	2.3018348	0.68122798	8.1803951	31.810881	3.0328913	-177.53157	-1035.9817	-74.893463	-9.0466404	9.0466404	-1.5618	0.55827022	8788.21	4.9329395	2.5412738	-163.34857	-1019.1903	-66.648468	-9.0859299	9.0859299	-1.6971	531.2536	234.90932	296.34427	385.0936	146.16	483.91321	610.76556	61.434959	126.85236	0.44217926	0.55782074	0.72487718	0.27512285	0.91088927	1.1496686	305.24448	1.3089627	0.03067258	4.0476022	1.4532301	0.70888042	275.90625
0	Brc1ccccc1c1oc(cc1)C=C1C(=O)NC(=O)NC1=O	255	12	0.5	1	6	3.3309941	8.6055117	1111	33	11	31	56.447403	1.8208839	9	2	0.060606062	11	33	4	3	0.090909094	18	0	12.638406	8.0414515	7.0679855	4.0653839	0	361.151	22	1	15	0	0	0	2	4	0	0	24	15.68987	9.5685492	10.541714	5.7828231	0	0.46637034	5.5849624	116	1.5269281	2.085885	-2.085885	0.15795416	0.21831203	4.4607477	29.857702	19.125578	17.238026	0	25.899061	17.440542	92.644463	36.764713	0	0	13.566921	27.407623	2.503756	0.69740278	0.60258615	0.15154031	0.30259722	0.39741382	0.1510569	200.09123	172.88748	43.478302	86.817902	114.02166	43.339603	2.085	-2.086	2.085	-2.086	0.15779376	0.2181208	0.69740278	0.60258615	0.15154031	0.30259722	0.39741382	0.1510569	200.09123	172.88748	43.478302	86.817902	114.02166	43.339603	0.15779376	0.2181208	16.84375	7.2664361	3.9256198	12.827758	5.4566073	2.9178905	3.1816382	40.859138	17.238863	8.2373352	3	0	0	2	11	40.700764	0	0	11.365152	160.9536	62.760399	0	2.5318	36.0215	15.347524	47.724434	0	5.4488211	12.692922	0	117.54861	17.643185	69.816307	8.22264	81.093994	0	36.0215	8.6343956	11.689501	105.85911	32.990707	45.954094	88.410004	0.95291775	286.90915	378.99493	2.237	4.13797	-177.38972	-1059.4459	-36.923729	-9.1812897	9.1812897	-1.54713	43.49601	12.956129	-16.045929	15.135515	0.064960927	-8.9325762	0.34401429	2.3753958	0.64313388	12.619994	31.181444	4.566638	-177.52974	-1053.193	-73.929626	-9.2718897	9.2718897	-1.41081	0.41117007	6030.2891	4.0862474	3.7908697	-163.3429	-1037.371	-63.6609	-9.2356901	9.2356901	-1.56532	524.89215	244.55351	280.33868	374.32947	150.5627	509.89404	584.7865	35.785168	74.892418	0.4659119	0.53408813	0.71315497	0.286845	0.97142631	1.1141078	300.5827	1.2990313	0.047174841	3.9548044	1.4596781	0.8589744	278.01562
0	O=C1N=C(N=C=2C=CC=CC1=2)C(=NNc1ccccc1OC)C#N	255	12	0.5	1	6	3.3949647	8.8738127	1405	38	6	36	60.00124	1.6667012	12	6	0.15789473	6	38	7	7	0.18421052	24	1	12.724154	9.6188021	7.0364447	4.4047008	0	318.31598	24	0	17	0	0	0	5	2	0	0	26	16.940947	11.405413	11.723877	6.3745747	0	0.43739632	5.7004399	122	1.5397362	1.9359728	-1.9359728	0.14871803	0.17887574	24.997658	64.285858	20.299505	15.318564	11.190562	12.949531	0	49.019615	55.719166	0	42.404037	0	13.566921	2.503756	0.87122464	0.52269268	0.051466487	0.12877536	0.47730732	0.077308871	272.0444	163.2135	16.070677	40.21077	149.04167	24.140093	1.9349999	-1.9349999	1.9349999	-1.9349999	0.14883721	0.17881137	0.87122464	0.52269268	0.051466487	0.12877536	0.47730732	0.077308871	272.0444	163.2135	16.070677	40.21077	149.04167	24.140093	0.14883721	0.17881137	18.781065	9.087347	4.6011772	12.22535	5.793788	2.8898716	2.9512954	45.025517	19.952484	8.8165064	5	0	0	1	11	52.095604	0	0	9.4210396	184.63443	55.201023	0	2.1406839	10.999887	29.763206	23.862217	47.661102	0	88.803513	0	141.14548	0	8.0001755	9.1334696	23.862217	92.293312	0	25.03075	20.644976	141.14548	11.874978	35.383869	99.199997	0.77314383	312.25519	411.7164	3.066	5.1190157	-173.9473	-1151.6528	144.99947	-8.6350203	9.0576096	-6.1493702	129.89922	22.319756	5.814188	57.451672	0.02812661	-7.7112288	-0.48715538	41.985832	38.427555	8.6009922	51.637486	4.6931539	-174.24449	-1152.4999	104.33212	-8.7136297	9.0015497	-6.0692701	0.55052829	5035.1074	3.9771791	4.9039335	-155.77109	-1122.6248	118.07723	-8.7247295	9.1090298	-6.18467	573.47705	311.52225	261.9548	519.04297	54.434097	602.79553	506.88254	49.567459	95.913033	0.54321659	0.45678338	0.90508062	0.094919398	1.0511241	0.88387585	328.1398	1.1079689	0.076851659	3.9803209	1.7325746	1.1034298	287.29688
0	S1c2[nH0][nH0]c([nH0]2NC1(C)c1ccc([N+](=O)[O-])cc1)C(F)(F)F	255	11	0.45454547	0.83333331	6	3.2574308	8.6073246	1051	36	11	30	66.788445	2.2262814	8	4	0.125	11	32	1	4	0.125	20	0	11.773391	6.309401	6.7698479	2.8213673	0	331.27798	22	0	11	0	3	0	5	2	0	1	24	16.120956	7.1378284	10.205144	3.7103434	0	0.46637034	5.5849624	124	1.6493287	1.8835448	-1.8835448	0.24088676	0.13715075	37.305965	21.089579	8.6190128	0	13.166624	17.890114	9.0455017	45.466026	19.760618	18.842079	35.725906	3.8753545	33.931049	0	0.70569175	0.5953548	0.14281774	0.29430825	0.4046452	0.15149051	186.80919	157.60103	37.806404	77.908646	107.1168	40.102242	1.8839999	-1.883	1.8839999	-1.883	0.24097665	0.1370154	0.70569175	0.5953548	0.14281774	0.29430825	0.4046452	0.15149051	186.80919	157.60103	37.806404	77.908646	107.1168	40.102242	0.24097665	0.1370154	16.84375	5.8171744	3.1653478	13.397515	4.5730028	2.4672329	2.784858	36.369343	18.530657	7.1205196	2	0	0	1	13	18.842079	0	0	9.4210396	163.41103	64.987785	0	3.1222	0	60.076431	0	50.935009	5.513495	0.69307917	7.7595162	70.572739	0	113.18264	7.0925102	7.0856161	79.982925	59.387604	5.513495	20.644976	70.572739	0	65.545555	88.559998	1.002642	264.71783	330.40506	3.4637599	5.7149534	-209.75931	-1217.4521	9.2672901	-9.48592	9.48592	-1.84439	51.637691	12.880055	4.7922511	32.640091	0.017318422	-7.8524408	-2.1482568	7.2515612	0.52902591	0.9969244	27.847839	5.4506297	-210.79352	-1216.2706	-24.114161	-10.37079	10.37079	-1.82529	1.0788835	4757.9082	3.7897604	5.8742261	-187.62888	-1170.3832	-31.586081	-9.9457903	9.9457903	-1.97435	479.87411	175.34032	304.53381	368.29327	111.58085	330.34116	573.43713	129.19348	243.09599	0.36538815	0.63461185	0.76747894	0.23252109	0.68839127	1.1949741	282.86438	1.3492295	0.095923692	3.1065969	1.5849595	0.96216124	245.53125
0	S=C1Oc2ccccc2N1CN1CCCCC1	255	9	0.44444445	0.80000001	5	2.9069257	7.8751736	510	24	6	33	52.359291	1.5866451	16	2	0.057142857	6	35	1	2	0.057142857	28	0	10.579462	8.052042	6.5600958	3.8273504	0	248.34999	17	0	13	0	0	0	2	1	0	1	19	11.664926	8.8031187	8.3433371	4.6498299	0	0.56150466	5.2479277	90	1.6084733	1.1354661	-1.1354661	0.11730955	0.27104649	69.038513	64.900795	39.843029	0	0	0	0	41.912434	33.211121	0	0	0	0	2.503756	0.99004114	0.30876824	0.009958871	0.009958871	0.69123179	0	248.9059	77.627312	2.503756	2.503756	173.78233	0	1.137	-1.136	1.137	-1.136	0.1169745	0.27112675	0.99004114	0.30876824	0.009958871	0.009958871	0.69123179	0	248.9059	77.627312	2.503756	2.503756	173.78233	0	0.1169745	0.27112675	12.055402	5.3254437	2.5599999	10.168867	4.4408741	2.115356	2.6563916	39.450687	24.507313	7.0849652	2	0	0	0	10	31.384512	0	0	0	176.049	32.587418	0	2.3857	14.124202	5.8955159	0	54.889908	0	0	0	70.572739	56.605217	53.192204	7.2438998	0	14.124202	3.1243138	5.2434282	2.7567475	127.17796	57.66111	45.192028	47.799999	0.74556589	251.40965	333.10269	2.7309999	5.5729485	-121.92097	-794.78387	40.823441	-8.6760197	8.6760197	-0.48912001	38.493858	20.501932	0.32021919	28.474457	0.009642487	-1.1940491	0.33489785	2.908185	0.12036012	-13.735256	28.154238	5.3445363	-123.72417	-794.29449	14.14967	-8.6469498	8.6469498	-0.52639002	0.51023638	2373.3596	3.0913608	6.6254964	-112.30995	-775.5946	22.973221	-8.7100601	8.7100601	-0.92079997	455.7197	348.81885	99.563202	442.41718	13.302521	396.60706	113.1038	249.25566	283.50323	0.76542419	0.21847466	0.97080988	0.029190138	0.8702873	0.24818721	271.20963	1.0202452	0.12776604	2.9648459	1.4043596	1.0597656	243.42188
0	s1cc([nH0]c1C(=NNc1cc[nH0]cc1)C#N)c1ccc(OC)cc1	255.5	15	0.46666667	0.875	8	3.6100442	8.8426619	1539	33	17	37	63.54755	1.7175013	13	7	0.17948718	17	39	1	8	0.20512821	20	1	13.618	9.6961527	7.9203429	4.1040592	0	335.39099	24	0	17	0	0	0	5	1	0	1	26	16.777811	11.53517	11.796356	5.932653	0	0.43739632	5.7004399	120	1.415118	1.7174803	-1.7174803	0.10552264	0.20257114	65.189041	75.018318	20.299505	35.079182	0	0	0	51.228157	38.740772	0	31.038883	0	11.365152	2.503756	0.95803183	0.40814498	0.041968141	0.041968141	0.59185499	0	316.59384	134.87672	13.868908	13.868908	195.58604	0	1.717	-1.717	1.717	-1.717	0.10541642	0.2026791	0.95803183	0.40146181	0.041968141	0.041968141	0.59853816	0	316.59384	132.66818	13.868908	13.868908	197.79459	0	0.10541642	0.2026791	18.781065	9.6297579	5.25	13.193377	6.6517549	3.5826097	3.6566296	47.79031	22.367691	9.5348215	4	0	0	1	13	38.528683	0	0	9.4210396	231.16164	39.736542	0	3.553484	10.999887	54.216034	0	47.661102	0.92957383	52.046875	0	162.04616	0	39.277863	9.41117	0	92.293312	0	22.774748	26.587299	156.10384	2.7567475	66.661552	83.190002	0.78003418	330.46277	429.9696	2.5109999	0.57177353	-169.15938	-1095.3877	144.93915	-8.5113697	8.5113697	-1.16061	73.614471	18.968018	0.43465322	46.498817	0.000457177	-3.235477	1.0831811	3.2301569	0.49796134	3.8338418	46.064167	1.4232396	-170.85963	-1095.0967	119.62365	-8.6455097	8.6455097	-1.2836601	0.25011149	7913.7847	4.8575406	1.3428183	-151.81441	-1063.3041	140.77199	-8.7958403	8.7958403	-1.56177	597.62738	388.77869	203.95871	565.78436	31.84304	667.53302	350.19711	184.81998	317.33591	0.65053689	0.34128073	0.94671756	0.053282429	1.1169719	0.58597898	347.60956	1.0515884	0.001740659	5.2178044	1.617135	0.21769308	318.9375
0	O=C1C=CCC(N2CCc3cc(OC)c(O)cc3C2)C1	255.8	11	0.45454547	0.83333331	6	3.1886878	8.3313103	822	32	6	39	56.665176	1.4529532	19	4	0.097560972	6	41	2	4	0.097560972	33	0	11.633209	9.9222851	6.9928718	5.0621142	1	273.332	20	0	16	0	0	0	1	3	0	0	22	14.112519	10.828063	9.669035	6.2491498	0	0.49991596	5.4594316	106	1.5845805	1.5415195	-1.5415195	0.14104378	0.23175977	110.14883	29.857702	16.917038	8.458519	10.324173	0	0	58.584419	12.254904	0	0	0	13.566921	10.271297	0.87365222	0.35015979	0.088164367	0.12634777	0.64984018	0.038183399	236.22141	94.677536	23.838217	34.162392	175.70625	10.324173	1.544	-1.541	1.544	-1.541	0.14054404	0.23166774	0.87365222	0.35015979	0.088164367	0.12634777	0.64984018	0.038183399	236.22141	94.677536	23.838217	34.162392	175.70625	10.324173	0.14054404	0.23166774	14.917356	6.405827	3.2766211	12.023964	5.1005535	2.5856757	3.0664437	44.335068	25.624933	7.6753197	3	0	0	1	13	13.566921	0	0	0	198.03354	27.879314	13.566921	2.3129699	36.385113	8.8119249	27.844185	18.439579	6.37115	54.252274	0	70.572739	37.736813	28.926434	7.6146798	23.862217	39.50943	0	20.839975	0	145.61754	24.12719	35.383869	49.77	0.7236113	270.38379	377.73318	1.725	4.4886265	-150.80371	-998.56665	-73.620728	-8.6535997	8.6535997	-0.14263	52.157116	15.835675	0.93105382	43.300171	0.12809154	-5.1218662	1.1310068	4.5379968	0.22838016	-12.775825	42.369118	4.3035064	-151.2442	-990.23633	-74.740791	-8.6859303	8.6859303	-0.19599	0.71065313	4340.7988	3.9851034	4.3979979	-140.12701	-979.33575	-82.108299	-8.7181396	8.7181396	-0.22639	506.99121	366.70108	140.29013	425.3053	81.685928	566.18646	216.1871	226.41095	349.99939	0.72328883	0.27671117	0.83888096	0.16111903	1.116758	0.42641193	297.00516	1.0235356	0.058340967	3.7662916	1.3718001	0.90970534	267.04688
0	O1c2[nH0]c3ccccc3[nH0]c2Oc2ccccc12	256	9	0.44444445	0.80000001	5	2.9184971	8.0392256	569	30	16	26	40.908463	1.5734024	8	0	0	17	29	0	0	0	12	0	9.3297262	7.6188021	5.6156244	3.9047005	0	236.23	18	0	14	0	0	0	2	2	0	0	21	11.949383	9.1209555	8.8989792	5.6329932	0	0.55642158	5.3923173	102	1.4757867	1.3690097	-1.3690097	0.16425203	0.20818612	0	47.52219	16.917038	0	25.899061	0	0	49.019615	49.019615	0	0	11.365152	5.0075121	0	0.79354489	0.55878776	0.079964101	0.20645513	0.44121227	0.12649103	162.47845	114.4119	16.372663	42.271725	90.338295	25.899061	1.368	-1.37	1.368	-1.37	0.16447368	0.2080292	0.79354489	0.55878776	0.079964101	0.20645513	0.44121227	0.12649103	162.47845	114.4119	16.372663	42.271725	90.338295	25.899061	0.16447368	0.2080292	11.795918	4.8355556	2.1768708	7.9101439	3.1583741	1.3942435	1.3879552	33.778343	15.217656	6.6652045	2	0	0	0	8	11.365152	0	0	0	126.46796	61.222717	0	3.5278001	21.999775	33.57106	0	0	0	0	0	145.43375	0	20.116058	6.6128001	0	55.570835	0	20.116058	4.2882738	141.14548	0	0	44.240002	0.77417779	204.75018	305.1366	2.5455301	0.55481976	-128.09116	-748.61725	58.42012	-9.0095701	9.0095701	-0.86631	63.92046	7.8068142	5.2745934	51.428341	0.0000488	-1.8546684	1.1139647	3.5710416	0.17306733	0.000250886	46.153748	0.82374448	-128.33736	-749.19043	8.6814899	-8.8223495	8.8223495	-0.91172999	0.006291731	2499.3564	3.2527192	0.47520205	-116.71448	-730.9751	22.97378	-9.0997496	9.0997496	-0.99831003	433.01718	228.87973	204.13747	358.44104	74.576164	313.10745	279.66833	24.742262	33.439137	0.52856958	0.47143039	0.82777554	0.17222449	0.7230832	0.64585966	225.82841	1.0545247	0.0000000607	3.6432438	1.4084089	0.000897453	224.01562
0	Nc1[nH0][nH0]2c(N=C(C)C=C2C)c1N=Nc1ccccc1C	256	10	0.5	1	5	3.1678295	8.4876833	936	33	11	37	54.636642	1.476666	16	6	0.15384616	11	39	3	7	0.17948718	25	0	12.20017	9.3867512	6.6586232	4.4047008	0	280.33499	21	0	15	0	0	0	6	0	0	0	23	14.982763	10.576985	10.058551	5.8650441	0	0.48250595	5.523562	112	1.5952632	1.5089508	-1.5089508	0.12262944	0.18784158	51.787575	28.026482	17.238026	29.080677	0	0	0	82.96138	36.764713	18.842079	9.4210396	5.6825762	6.6511192	0	0.95694381	0.5596779	0.043056212	0.043056212	0.4403221	0	274.12198	160.32291	12.333695	12.333695	126.13276	0	1.507	-1.507	1.507	-1.507	0.12276045	0.18779032	0.95694381	0.5596779	0.043056212	0.043056212	0.4403221	0	274.12198	160.32291	12.333695	12.333695	126.13276	0	0.12276045	0.18779032	15.879017	6.6299357	3.3471074	10.873151	4.4456034	2.2082727	2.301796	43.66869	21.451311	8.0018368	4	0	0	1	9	33.945694	0	0	17.742489	169.47636	49.179329	0	4.15592	32.897186	21.196325	0	0	3.185575	50.111546	0	90.972672	0	110.14738	8.4710398	0	68.551125	0	3.185575	12.926083	121.11311	2.7567475	99.978043	80.919998	0.73042625	286.45566	383.79645	2.6240001	3.8488524	-146.51021	-988.40112	164.13211	-8.4643002	8.4643002	-0.78647	52.800339	11.131961	0.88814729	34.616695	0.017404338	-1.143095	-0.96083641	4.0628791	0.72867209	3.9322333	33.72855	3.8131218	-146.80673	-987.82526	107.4595	-8.7763596	8.7763596	-1.02131	0.18810326	3849.792	3.7057829	3.5238726	-129.86595	-959.9953	120.42724	-8.552	8.552	-0.96648997	541.69696	345.7305	195.96645	521.47614	20.220816	521.01587	295.32144	149.76407	225.69444	0.63823605	0.36176398	0.96267134	0.037328649	0.96182168	0.54517829	312.34256	1.0238794	0.084754512	3.7452173	1.888965	1.0903312	273.79688
0	S(N)CC1=Cc2ccccc2OC1=O	256	8	0.5	1	4	2.6791985	7.3102765	295	20	6	23	40.29332	1.7518834	9	3	0.125	6	24	2	3	0.125	16	0	8.21245	5.5938582	5.1937585	3.0082538	1	207.25299	14	0	10	0	0	0	1	2	0	1	15	9.9662552	6.5520415	6.8088617	4.2079082	0	0.61744827	4.9068904	70	1.9436377	1.1338001	-1.1338001	0.26073644	0.24435034	23.625227	29.78545	17.238026	0	0	14.708499	0	24.509808	60.118137	0	0	0	25.114428	0	0.79588407	0.56249416	0.1287262	0.2041159	0.43750584	0.075389706	155.27664	109.74237	25.114428	39.822926	85.357201	14.708499	1.1339999	-1.133	1.1339999	-1.133	0.26102293	0.24448366	0.79588407	0.56249416	0.1287262	0.2041159	0.43750584	0.075389706	155.27664	109.74237	25.114428	39.822926	85.357201	14.708499	0.26102293	0.24448366	10.515555	4.6799998	2.3431952	8.2997494	3.6203835	1.7849011	2.1463056	29.205137	14.332863	5.6583381	2	0	0	1	9	13.566921	0	0	0	124.59753	25.670774	20.13512	1.3679	42.291321	7.7454643	23.862217	17.233564	3.185575	3.185575	0	70.572739	17.643185	37.224445	5.6700401	23.862217	10.999887	0	11.614578	31.291433	70.572739	42.622211	31.981016	52.32	0.81197733	195.09958	255.24481	1.877	4.5471959	-106.06066	-555.54095	-31.72625	-8.4294701	8.4294701	-0.94037002	37.946785	12.140334	-0.11914711	25.114628	0.007879392	-4.7079229	0.29349473	1.8025626	0.27612737	-1.4121151	25.233774	4.1379561	-107.78429	-554.49438	-39.444099	-9.2581196	9.2581196	-1.0622801	0.67086422	1833.6849	2.9744861	3.8300395	-97.951286	-538.646	-39.72102	-9.0772495	9.0772495	-1.1324	399.91495	221.38052	178.53444	326.90128	73.01368	251.04552	202.27951	42.846092	48.766003	0.55356902	0.44643101	0.81742698	0.18257302	0.62774724	0.50580633	215.86446	1.1190578	0.032289274	3.1121824	1.3279614	0.5592348	185.20312
0	Oc1ccc(NN=C(C#N)C=2=Nc3ccccc3N=2)cc1	256	12	0.5	1	6	3.3603826	8.4638147	1019	29	6	31	50.147804	1.6176711	10	5	0.15151516	6	33	5	6	0.18181819	21	1	10.85487	8.1188021	6.187572	4.1487174	0	276.27899	21	0	15	0	0	0	5	1	0	0	23	14.656489	9.828063	10.258351	6.0244045	0	0.48250595	5.523562	108	1.4512261	1.7259402	-1.7259402	0.14897142	0.20848422	6.6995511	55.980709	20.299505	15.318564	10.324173	11.190562	0	73.529427	24.509808	0	31.038883	11.365152	0	7.7675405	0.84834403	0.55297613	0.071384281	0.151656	0.44702387	0.080271713	227.37645	148.2108	19.132692	40.647427	119.81306	21.514736	1.61	-1.6109999	1.61	-1.6109999	0.13913043	0.22346368	0.90750355	0.55297613	0.028980777	0.092496477	0.44702387	0.0635157	243.2326	148.2108	7.7675405	24.791264	119.81306	17.023724	0.13913043	0.22346368	15.879017	7.5130072	4.0500002	10.160821	4.6886325	2.478971	2.2685883	39.36993	14.89207	7.6828055	5	0	0	2	10	38.528683	0	0	9.4210396	157.95802	35.256725	13.566921	2.1947739	25.385227	26.158472	0	51.214245	0	50.234066	0	141.14548	0	8.0001755	8.1170502	0	106.67865	3.5531414	21.845175	20.644976	141.14548	8.2702427	0	93.129997	0.76842344	268.02386	359.54004	1.493	4.1506109	-147.75439	-886.39124	181.39185	-8.51647	9.0987501	-6.0408802	148.35031	45.88036	2.8658054	31.662153	2.175823	-5.33424	-4.6828103	47.025677	80.811401	26.289104	28.796349	3.9598863	-147.97659	-886.82758	130.83511	-8.6391897	9.4631701	-6.19488	0.64484429	4837.2935	4.1843429	4.6978803	-131.42754	-859.77356	154.43912	-8.6259699	9.3351803	-6.25071	525.09436	260.45395	264.64041	470.22607	54.868279	419.33084	426.33572	4.1864715	7.0048594	0.49601361	0.50398642	0.89550775	0.10449222	0.7985819	0.81192207	289.21762	1.0545629	0.037110351	4.2546992	1.5826163	0.81962729	261.98438
0	Brc1ccc(N2C(=O)C3N(N=C(C(=O)c4ccc(Cl)cc4)C3C2=O)c2ccccc2)cc1	256	14	0.5	1	7	3.469022	9.7448483	2720	57	18	47	82.913445	1.7641158	15	4	0.078431375	18	51	4	4	0.078431375	29	0	18.824493	13.160254	10.99031	7.2527766	0	508.759	32	1	24	1	0	0	3	3	0	0	36	22.405048	15.543242	15.452397	10.082483	0	0.36708876	6.1699252	178	1.3870158	2.1725564	-2.1725564	0.1173525	0.13132142	19.945431	66.414955	9.8455114	0	21.408051	12.949531	0	122.54904	109.9715	0	9.4210396	0	40.700764	0	0.81835121	0.68402314	0.098499969	0.18164881	0.31597686	0.08314883	338.14749	282.64233	40.700764	75.058342	130.56348	34.357582	2.174	-2.174	2.174	-2.174	0.11729531	0.13109475	0.81835121	0.68402314	0.098499969	0.18164881	0.31597686	0.08314883	338.14749	282.64233	40.700764	75.058342	130.56348	34.357582	0.11729531	0.13109475	23.728395	9.9323606	4.5186982	18.86705	7.8355756	3.5450265	4.6198187	63.177895	24.942104	12.514521	4	0	0	0	20	50.121803	0	0	0	296.6058	54.456234	0	4.8192	6.1261058	18.961926	51.706402	0	31.458588	16.663008	0	235.91711	0	90.616234	12.71155	71.586647	16.663008	10.536901	7.1675434	12.069206	229.36139	18.961926	85.102737	70.050003	0.89173645	413.20584	570.52618	4.5180001	2.6259875	-242.07344	-1844.285	111.51616	-8.8887701	8.8887701	-1.00212	132.26494	57.507549	-5.1411915	55.739452	0.81965214	-4.1826468	-0.82614988	6.5958319	1.0210685	12.428601	60.880642	2.188005	-241.35884	-1830.6936	56.148548	-9.02666	9.02666	-0.96276999	0.41458872	13842.945	5.2162476	2.3024127	-221.50214	-1806.309	65.756203	-8.8218002	8.8218002	-0.98100001	716.25385	285.97028	430.2836	635.32892	80.924919	621.69934	935.43652	144.31332	313.73718	0.39925826	0.60074174	0.88701642	0.11298357	0.86798745	1.3060125	439.84177	1.2330749	0.090389252	3.4935856	3.038275	1.0503397	412.59375
0	Clc1ccc(cc1)C=N[nH0]1c(S)[nH0][nH0]c1C(F)(F)F	256	10	0.5	1	5	3.1541259	8.1847162	744	26	11	25	54.612461	2.1844985	6	4	0.15384616	11	26	1	5	0.1923077	14	0	10.785033	5.3867512	5.7173824	2.3600423	1	306.69901	19	0	10	1	3	0	4	0	0	1	20	14.043606	6.3449349	8.876029	3.3299165	0	0.5023343	5.321928	98	1.8400055	1.4655216	-1.4655216	0.30989152	0.12504774	4.5197463	38.072845	7.7810974	0	13.166624	11.190562	9.0455017	26.718348	54.091755	45.205067	45.146946	0	0	0	0.86897749	0.67138594	0	0.13102254	0.32861409	0.13102254	221.53581	171.16212	0	33.402691	83.776375	33.402691	1.464	-1.467	1.464	-1.467	0.31010929	0.12474438	0.86897749	0.67138594	0	0.13102254	0.32861409	0.13102254	221.53581	171.16212	0	33.402691	83.776375	33.402691	0.31010929	0.12474438	15.39	6.1854935	3.9861591	12.846646	5.107935	3.2641449	3.4536753	32.751759	16.168242	6.7769866	3	0	0	0	13	28.263119	0	0	0	195.99963	24.357187	0	3.2309999	0	35.102585	17.214357	0	5.513495	63.463196	7.7595162	74.073341	0	84.028984	6.7178001	0	96.645935	8.4525948	5.513495	3.5006065	70.572739	0	102.47012	81.870003	1.0087824	254.93849	304.02887	4.0307598	5.7425609	-182.61388	-951.89294	-8.3591204	-9.4572897	9.4572897	-1.46719	42.163204	6.6238403	4.6710935	27.485317	0.13560162	-3.6697588	0.51029539	1.4347057	0.38427535	5.973444	22.814224	5.7935042	-182.65021	-950.46497	-52.579788	-10.00875	10.00875	-1.61701	0.6253351	4371.5103	3.7753704	6.3000736	-162.51709	-910.31152	-34.44981	-9.6627598	9.6627598	-1.71014	474.94125	141.01883	333.92242	451.35114	23.590113	206.45157	489.8642	192.90358	283.41263	0.29691848	0.70308155	0.95033044	0.049669541	0.43468866	1.0314206	266.04962	1.3266245	0.054300319	3.0461156	1.7139428	0.70981896	231.1875
0	O=C(NC1CCCCC(NC(=O)C)CCCC1)C	256.20001	11	0.45454547	0.83333331	6	3.203794	8.0202961	675	22	0	44	60.700588	1.3795588	26	6	0.13636364	0	44	2	6	0.13636364	42	0	11.628052	9.8115549	7.1185918	5.6329932	0	254.37399	18	0	14	0	0	0	2	2	0	0	18	13.380469	9.9662552	8.575387	5.7876935	0	0.50325835	5.1699252	80	2.3133478	1.5889688	-1.5889688	0.13723834	0.22245069	137.62576	8.5307722	0	17.238026	25.899061	0	0	34.805252	34.805252	0	0	0	27.133842	0.27378201	0.81381595	0.33885485	0.095726505	0.18618406	0.66114515	0.090457559	233.00507	97.018127	27.407623	53.306686	189.29362	25.899061	1.586	-1.59	1.586	-1.59	0.13745271	0.22201258	0.81381595	0.33885485	0.095726505	0.18618406	0.66114515	0.090457559	233.00507	97.018127	27.407623	53.306686	189.29362	25.899061	0.13745271	0.22201258	16.055555	8.9917355	7.9338841	14.444148	8.0360003	7.0560002	6.4485097	45.780617	31.659382	7.3497949	2	0	0	2	12	27.133842	0	0	11.365152	198.68396	25.899061	0	2.1301999	36.0215	10.517568	55.68837	0	0	0	0	0	150.94725	66.652031	7.21454	47.724434	0	36.0215	7.9639373	0	150.94725	10.517568	66.652031	58.200001	0.67483884	286.31177	376.94037	2.2219999	6.1372948	-139.06345	-972.4472	-108.18914	-9.9414902	9.9414902	1.4093699	42.123695	24.632439	-5.5293193	17.914577	0.000810157	0.45523936	0.46885175	4.3386946	0.74241734	-5.2316751	23.443895	5.6320686	-139.56323	-960.52838	-81.101898	-10.20779	10.20779	1.2266901	0.94422525	3598.0969	3.7609718	5.9269371	-128.94911	-961.03485	-118.85294	-9.51161	9.51161	1.16561	494.50644	406.78024	87.726173	414.57803	79.928406	645.1535	139.4846	319.05408	505.66888	0.82259852	0.17740148	0.83836728	0.1616327	1.3046412	0.28206834	300.34399	0.91357666	0.096358478	3.3665249	1.3419399	1.0450252	278.4375
0	NNc1[nH0]c[nH0]c2[nH0]([nH0]cc21)C	256.5	6	0.5	1	3	2.2977209	6.8838658	179	17	9	20	31.419012	1.5709506	8	3	0.14285715	10	21	0	3	0.14285715	11	0	6.520905	3.6547005	3.419981	0.78867513	1	164.172	12	0	6	0	0	0	6	0	0	0	13	8.552042	4.1462646	5.8256984	1.0749149	0	0.68129086	4.7004399	62	2.0747821	1.3417531	-1.3417531	0.12127632	0.19742228	36.034847	23.219841	62.549915	11.190562	0	0	0	0	0	0	9.4210396	15.240507	10.389583	0	0.84748197	0.2085802	0.15251803	0.15251803	0.7914198	0	142.4162	35.051128	25.630089	25.630089	132.99516	0	1.341	-1.341	1.341	-1.341	0.12155108	0.19761372	0.84748197	0.2085802	0.15251803	0.15251803	0.7914198	0	142.4162	35.051128	25.630089	25.630089	132.99516	0	0.12155108	0.19761372	8.5917158	3.3950617	1.4400001	5.9037867	2.2434669	0.92247272	1.1037458	22.494345	12.045656	4.2179923	4	0	0	2	4	20.786192	0	0	9.4210396	81.198021	22.381124	21.480953	0.0081	32.774666	69.898865	0	0	0	0	0	38.288162	0	35.225109	4.4395099	0	52.010635	0	0	57.279087	33.999886	0	32.897186	81.650002	0.81124568	168.0463	202.37025	-1.48247	1.0978584	-91.786476	-459.41254	133.71355	-9.2220697	9.2220697	-0.52604002	24.041544	5.727448	-0.075095594	16.532297	0.0000478	-2.574728	0.046694759	0.98296583	0.51116669	0.75208944	16.607393	1.0363657	-92.008728	-460.09763	87.896751	-9.4979095	9.4979095	-0.63420999	0.10903452	954.35657	2.4110477	0.87638462	-78.285362	-438.49725	98.657913	-9.1076002	9.1076002	-0.74818999	342.27774	275.39417	66.883583	295.24722	47.030521	369.30356	89.690887	208.51057	279.61267	0.80459267	0.19540733	0.86259544	0.13740456	1.0789587	0.26204124	180.35699	1.0992894	0.02300819	2.5173657	1.4102172	0.38184538	149.34375
0	Brc1[nH0]c(N)cc(N)c1C#N	256.5	6	0.5	1	3	2.2301922	6.6278219	146	15	6	16	28.880585	1.8050365	5	3	0.1875	6	16	0	3	0.1875	9	1	7.0904388	3.0773504	3.5575016	1.3273503	0	213.03799	11	1	6	0	0	0	4	0	0	0	11	8.4307213	3.7236147	5.1470656	1.8914115	0	0.68403846	4.4594316	52	2.5669193	1.0397207	-1.0397207	0.12200396	0.2895689	6.6995511	4.2653861	74.917877	0	0	0	0	55.879753	0	0	17.742489	5.6825762	6.6511192	6.6511192	0.89363647	0.5188365	0.10636354	0.10636354	0.48116353	0	159.50507	92.607056	18.984816	18.984816	85.88282	0	1.039	-1.04	1.039	-1.04	0.12223291	0.28942308	0.89363647	0.5188365	0.10636354	0.10636354	0.48116353	0	159.50507	92.607056	18.984816	18.984816	85.88282	0	0.12223291	0.28942308	9.090909	3.5999999	1.9753087	7.782414	3.0292165	1.6367083	2.143147	21.343966	7.4160352	4.3911276	2	0	0	2	4	23.425066	0	0	35.484978	81.941391	24.633333	0	0.953484	65.794373	16.78553	0	47.661102	3.185575	0	0	20.269461	0	51.038761	4.62008	0	47.844887	0	19.787321	7.7109447	83.437561	0	45.954094	88.720001	1.0465883	178.48987	203.55473	0.63099998	5.8560205	-87.483681	-380.8826	67.207191	-9.0542898	9.0542898	-0.39394999	39.4468	10.675589	-1.2600458	16.10767	0.0000838	-2.6811054	-0.001271775	1.3543969	0.43328726	11.310331	17.367716	5.3494682	-87.30722	-380.76791	60.940208	-9.5211897	9.5211897	-0.87106001	0.5026862	1244.5699	2.4170249	5.1340442	-77.592102	-366.77295	67.777443	-9.2083998	9.2083998	-0.83050001	344.86353	164.03546	180.82805	313.08951	31.774006	170.43285	188.06117	16.792582	17.628321	0.47565329	0.52434671	0.90786499	0.09213502	0.49420378	0.54532057	180.57843	1.3394667	0.000000855	2.0997806	1.5748545	0.001942088	159.04688
0	O=C1C=C(NCCNc2[nH0]c[nH0]c3[nH0]([nH0]cc32)C)C(=O)c2ccccc12	257	14	0.5	1	7	3.5860054	9.0715656	1868	43	15	42	69.908905	1.6644977	16	6	0.13333334	16	45	3	6	0.13333334	26	0	14.061016	10.455666	8.1513615	4.4433756	1	348.366	26	0	18	0	0	0	6	2	0	0	29	18.095648	11.982763	12.647867	6.0412416	0	0.42228913	5.8579812	140	1.2237303	2.216157	-2.216157	0.092269301	0.12959597	96.153023	51.246323	53.930901	19.649082	8.458519	0	0	0	49.019615	0	9.4210396	11.365152	27.407623	0	0.8554076	0.29760614	0.11869776	0.1445924	0.70239383	0.025894646	279.41998	97.213432	38.772778	47.231297	229.43785	8.458519	2.2149999	-2.2149999	2.2149999	-2.2149999	0.092099324	0.12957111	0.8554076	0.29760614	0.11869776	0.1445924	0.70239383	0.025894646	279.41998	97.213432	38.772778	47.231297	229.43785	8.458519	0.092099324	0.12957111	19.322235	8.56633	4.0775623	13.29006	5.7959595	2.726527	2.9626403	50.552689	25.347313	9.5726185	5	0	0	2	13	47.920033	0	0	11.365152	205.25659	45.997715	0	1.6871001	18.01075	81.396606	0	36.879158	54.095581	2.7567475	0	126.50408	0	35.225109	9.6263399	47.724434	52.010635	18.01075	9.1278973	24.626945	122.21581	48.254379	32.897186	101.8	0.77603173	326.65128	448.90689	0.48353001	2.6860044	-190.94659	-1321.2551	102.1726	-9.0313797	9.0313797	-1.41951	64.921814	16.089685	-1.2348989	47.235374	0.003985157	-1.7616248	1.4526415	2.7951214	0.85633069	-2.6549985	48.470272	2.671838	-191.32759	-1314.8635	60.357639	-9.2209101	9.2209101	-1.29311	0.23868224	8195.9365	4.8504434	2.5942957	-170.7328	-1288.4211	59.470268	-8.7444601	8.7444601	-1.3617001	606.89252	446.9144	159.97816	530.0213	76.871246	989.91534	354.35162	286.93622	635.56372	0.73639786	0.26360211	0.87333632	0.12666368	1.6311213	0.5838787	353.51917	1.0836699	0.030890131	4.7926998	1.6368527	0.84234518	321.46875
0	Clc1ccc2O[P+]([O-])(OCC)C3(C(=O)OCC)C(c2c1)C1([P+]([O-])(Oc2ccc(Cl)cc2C31)OCC)C(=O)OCC	257	10	0.40000001	0.66666669	6	3.0984232	10.463326	3934	90	12	68	119.91082	1.7633945	28	14	0.19444445	12	72	2	14	0.19444445	58	0	25.48078	16.447229	16.67786	8.5365458	1	633.354	40	0	26	2	0	0	0	10	2	0	44	29.087212	17.84457	19.016405	10.159798	0	0.30726835	6.4594316	228	1.8284185	3.4382155	-3.4382155	0.093452454	0.094878212	115.71902	89.473488	0	0	0	0	56.750996	115.44186	96.659248	0	0	31.458273	36.465786	14.339456	0.75011241	0.52913952	0.14787401	0.24988762	0.47086048	0.1020136	417.29361	294.36462	82.263512	139.01451	261.94351	56.750996	3.4319999	-3.438	3.4319999	-3.438	0.093531467	0.094822571	0.75011241	0.52913952	0.14787401	0.24988762	0.47086048	0.1020136	417.29361	294.36462	82.263512	139.01451	261.94351	56.750996	0.093531467	0.094822571	31.425619	11.493061	4.2592473	31.043623	11.349727	4.2051921	8.8084164	84.070206	61.737797	15.353831	6	0	0	0	24	67.924057	0	0	0	377.7562	88.007492	0	4.6343999	58.710793	15.490929	83.567467	83.705032	6.37115	0	8.8215923	112.86032	0	251.68715	14.6142	128.435	13.843261	0	25.679598	7.0012131	105.85911	99.195961	241.20029	123.66	0.88655943	556.30811	714.39545	3.632	3.9225502	-343.60098	-3438.8774	-420.7243	-9.5078402	9.5078402	-0.59740001	62.09465	40.12587	-19.206072	20.655155	0.017254464	-0.9743548	-12.944182	13.475375	1.3617017	0.76517749	39.861225	4.4777503	-345.30444	-3373.1885	-342.95132	-9.4651699	9.4651699	-1.91126	0.88606024	10329.241	4.038415	2.8095534	-317.69244	-3335.3198	-405.70001	-8.8785801	8.8785801	-0.43573999	790.59546	443.96078	346.63464	721.3924	69.203018	1523.6735	1191.7299	97.326157	331.94357	0.56155246	0.43844756	0.91246724	0.087532781	1.927248	1.5073828	579.67291	1.1896065	0.41569859	3.0875185	2.6622491	1.9906679	532.40625
0	O=C1OC2(Cc3c(C)c(C)c(C)c(C)c13)C(=O)c1ccccc1C2=O	257	10	0.5	1	5	3.0504737	9.0354414	1267	55	12	43	58.03207	1.349583	18	4	0.086956523	12	46	3	4	0.086956523	31	0	14.649501	13.016508	8.3050776	7.2844572	0	334.371	25	0	21	0	0	0	0	4	0	0	28	18.093494	14.386387	11.792235	9.2983828	0	0.43513325	5.8073549	146	1.68111	1.6961427	-1.6961427	0.17432487	0.17004545	72.833794	19.270084	0	0	16.917038	14.708499	0	86.033409	49.019615	0	0	0	43.204517	0	0.75220764	0.59028226	0.14306749	0.24779235	0.40971774	0.10472485	227.15691	178.25754	43.204517	74.830055	123.72942	31.625538	1.698	-1.693	1.698	-1.693	0.17432274	0.17011222	0.75220764	0.59028226	0.14306749	0.24779235	0.40971774	0.10472485	227.15691	178.25754	43.204517	74.830055	123.72942	31.625538	0.17432274	0.17011222	18.367348	6.2696295	2.4398236	13.339184	4.4876766	1.7274148	2.3944776	52.170273	24.467726	9.3517361	3	0	0	0	18	40.700764	0	0	0	214.34459	34.129295	0	3.4511499	0	19.120686	10.999887	0	97.071251	18.868406	0	70.572739	0	133.30406	9.2343502	82.58654	0	0	25.4846	0	89.441139	19.120686	133.30406	60.439999	0.74286157	301.98697	450.11212	3.8380001	5.7397256	-182.87051	-1376.0962	-88.15667	-9.2348804	9.2348804	-1.09111	93.244789	23.351357	1.5213436	55.081161	0.091004506	-4.2209563	-0.41070521	7.6180115	0.19227536	7.5139618	53.559818	5.4512997	-183.29684	-1362.9452	-92.70697	-9.4626999	9.4626999	-1.11964	0.85446465	4297.0586	3.5848529	5.3116012	-170.85576	-1353.0947	-113.08853	-9.3409996	9.3409996	-1.0874	547.51282	309.61032	237.90251	440.00204	107.51081	525.71832	402.76895	71.707809	122.94938	0.56548506	0.43451494	0.8036378	0.19636217	0.96019363	0.73563379	332.7406	1.0539669	0.12339464	3.554003	1.7521716	1.248435	317.25
0	OC1CCC2(C)C(CCC3C4CCC(O)(C#C)C4(C)CCC32)C1	257	11	0.45454547	0.83333331	6	3.0615723	8.7692938	1034	51	0	55	63.736118	1.1588385	32	5	0.086206898	0	58	0	6	0.10344828	57	1	14.72249	13.828063	9.721571	9.2397652	0	316.48499	23	0	21	0	0	0	0	2	0	0	26	16.457819	14.457819	10.839101	9.7617502	0	0.46357921	5.7004399	138	1.6299927	1.5670742	-1.5670742	0.13490544	0.25000516	119.43081	9.1703148	4.2653861	0	20.648346	0	0	78.311821	53.303848	25.854858	0	0	0	15.535081	0.88918483	0.52984613	0.047577664	0.11081518	0.47015387	0.063237526	290.33704	173.00562	15.535081	36.183426	153.51485	20.648346	1.5700001	-1.567	1.5700001	-1.567	0.1343949	0.25015953	0.88918483	0.52984613	0.047577664	0.11081518	0.47015387	0.063237526	290.33704	173.00562	15.535081	36.183426	153.51485	20.648346	0.1343949	0.25015953	16.467455	5.2471604	2.0828402	15.51279	4.9289913	1.9523593	3.3244526	59.901375	34.982624	9.1439114	2	0	0	2	21	0	0	0	0	263.60297	0	27.133842	3.754308	50.770454	0	6.4686494	17.030573	49.131367	0	0	0	169.81564	66.652031	9.15166	0	50.770454	17.643185	23.499224	0	169.81564	31.488184	66.652031	40.459999	0.66409546	326.52048	476.56552	4.6059999	2.4128034	-163.52881	-1413.1987	-91.677917	-10.29616	10.29616	1.65423	91.440331	15.750821	-1.0575814	44.311218	0	-2.8073063	0.60611892	10.399513	0.11846407	20.372662	45.368801	2.4840293	-163.99428	-1392.9038	-34.01812	-10.58814	10.58814	1.56046	0.48844436	4337.7271	3.7021546	2.4867215	-154.78328	-1392.882	-79.695862	-10.56855	10.56855	1.58672	542.08783	394.4314	147.65643	465.90036	76.187469	619.25726	231.37764	246.77495	387.87964	0.7276153	0.2723847	0.85945547	0.1405445	1.142356	0.42682683	354.37256	0.93773329	0.1289646	3.2853057	1.5888516	1.1798072	337.5
0	FC(F)(F)C1=NN(c2ccccc2)C(=O)C1C(O)c1ccc(C)cc1	257	12	0.5	1	6	3.2430942	9.0235806	1412	41	12	40	70.460228	1.7615057	15	6	0.14285715	12	42	2	6	0.14285715	28	0	13.234635	10.350853	7.5814996	5.6814094	1	348.32401	25	0	18	0	3	0	2	2	0	0	27	18.189871	11.905413	11.786713	7.6488485	0	0.42433795	5.7548876	134	1.7625498	2.1028035	-2.1028035	0.2058595	0.18358259	17.061544	54.258339	0	6.6995511	10.324173	12.949531	9.0455017	45.466026	87.992867	0	45.146946	0	13.566921	7.7675405	0.82707924	0.64438885	0.068758972	0.17292075	0.35561112	0.10416178	256.62527	199.94029	21.334461	53.653667	110.33864	32.319206	2.1029999	-2.1029999	2.1029999	-2.1029999	0.20589633	0.18354732	0.82707924	0.64438885	0.068758972	0.17292075	0.35561112	0.10416178	256.62527	199.94029	21.334461	53.653667	110.33864	32.319206	0.20589633	0.18354732	19.753086	7.9349999	4.2958579	14.590106	5.7812033	3.0977435	3.3739345	47.156895	22.945105	8.7545815	3	0	0	1	18	22.987961	0	0	0	231.54045	26.348633	13.566921	3.70522	28.387018	15.775047	23.862217	0	10.781946	16.663008	0	158.78867	6.4686494	80.963104	8.7157803	23.862217	86.928574	15.172104	12.839799	2.7567475	158.78867	8.0155315	33.326015	52.900002	0.82503432	310.27893	422.19333	3.63676	2.6694798	-217.66525	-1447.9849	-121.6583	-9.1185999	9.1185999	-0.65540999	65.075874	12.020392	-1.1143042	40.647423	0.025934385	-5.163116	0.025326593	4.5520706	0.99667281	7.8047299	41.761726	4.0301552	-217.23125	-1433.5128	-131.13393	-9.26439	9.26439	-0.67018998	0.35553125	4984.48	3.7828424	2.2857196	-199.28661	-1409.861	-144.55177	-9.2236204	9.2236204	-1.0133801	549.29565	272.55447	276.74121	499.27783	50.017857	573.18207	581.98676	4.1867409	8.8047161	0.496189	0.503811	0.90894186	0.091058165	1.0434854	1.0595145	334.87579	1.1419873	0.064772435	3.4922581	2.230576	0.88879466	305.01562
0	ClC1=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCCC1=CC=C1N(C)c2ccccc2C1(C)C.[Cl+3]([O-])([O-])([O-])[O-]	257	16	0.9375	15	1	3.818887	9.9654541	4006	67	12	76	116.72519	1.5358578	36	9	0.11392405	12	79	5	12	0.15189873	62	0	25.34473	20.549524	14.890615	10.683174	0	583.55597	40	0	32	2	0	0	2	4	0	0	43	29.457455	22.802753	18.6359	13.570517	0	0.302118	6.4262648	218	0.0000000317	2.4408894	-2.4408894	0.086822428	0.10233767	134.2103	63.980789	23.238689	6.6995511	6.6995511	0	0	117.97341	165.11653	14.74075	0	64.77565	0	0	0.88036329	0.60693836	0.10842289	0.11963674	0.39306167	0.011213854	525.96002	362.60635	64.77565	71.475204	234.82889	6.6995511	2.4330001	-2.441	2.4330001	-2.441	0.087135226	0.10241704	0.88036329	0.60693836	0.10842289	0.11963674	0.39306167	0.011213854	525.96002	362.60635	64.77565	71.475204	234.82889	6.6995511	0.087135226	0.10241704	32.904274	12.928374	7.2239046	28.161819	11.018963	6.1391168	7.7578511	90.092545	49.247452	15.948405	4	0	2	0	30	64.77565	0	14.74075	0	480.23676	26.798204	0	7.6883001	3.1243138	4.6558404	100.00406	0	6.37115	78.422882	0	211.71822	56.605217	177.9662	15.29724	101.90315	0	3.1243138	18.999655	5.513495	268.32343	2.7567475	238.24709	74.529999	0.75351566	597.43524	774.4444	10.833	13.281662	-304.20416	-2829.1792	368.23569	-7.9426999	7.9426999	-2.05843	117.40797	43.468582	-9.3932972	62.404305	0.083461873	-29.38098	-2.834914	13.421616	0.60515273	0.86492324	71.7976	16.925486	-303.07779	-2775.9924	448.36679	-8.3098297	8.3098297	-2.4712801	3.5084076	20587.328	5.939621	15.228846	-280.66843	-2793.1538	39.490601	-7.9366798	7.9366798	-2.8580301	875.66071	499.10013	376.56061	773.15613	102.5046	1214.3105	919.18445	122.53952	295.12619	0.56996977	0.43003026	0.88294029	0.11705972	1.3867364	1.0497038	611.35254	1.0338145	0.071670517	5.6253705	2.0613286	1.5059876	564.46875
0	S=C(Nc1ccccc1C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	257.5	10	0.5	1	5	3.2138405	9.0228195	1440	41	12	54	71.774979	1.3291663	29	13	0.23636363	12	55	1	13	0.23636363	42	0	17.136061	14.964102	9.0680304	7.7320509	0	355.54599	25	0	22	0	0	0	1	1	0	1	26	18.991199	16.284092	11.408721	9.4375238	0	0.41335541	5.7004399	132	2.1299984	1.4475021	-1.4475021	0.15014601	0.24818823	96.272659	34.050835	40.003525	0	10.324173	0	0	73.022163	149.25078	0	0	0	0.13689101	7.7675405	0.95562965	0.56027597	0.019240219	0.044370342	0.43972403	0.025130125	392.59995	230.17737	7.9044313	18.228603	180.65118	10.324173	1.452	-1.444	1.452	-1.444	0.14944904	0.24861495	0.95562965	0.56027597	0.019240219	0.044370342	0.43972403	0.025130125	392.59995	230.17737	7.9044313	18.228603	180.65118	10.324173	0.14944904	0.24861495	21.301775	7.9349999	5.2584882	17.971645	6.6444163	4.3784947	4.776444	62.858997	33.503002	10.858889	2	0	0	2	19	31.384512	0	0	5.6825762	309.54428	23.833683	13.566921	5.8552198	25.385227	18.7241	0	0	12.7423	0	0	105.85911	0	286.4743	11.20095	0	25.385227	0	17.985727	20.767498	105.85911	0.71334887	278.47412	64.349998	0.67402285	410.82855	527.49841	6.1040001	4.4766259	-170.74599	-1427.4894	2.03197	-8.3048801	8.3048801	-0.54505998	118.50446	11.638102	-1.1570115	66.116631	0.32065073	5.2935152	2.1135902	11.243151	0.32442296	27.072334	67.273643	3.6996522	-172.59845	-1411.4355	32.938339	-8.7941904	8.7941904	-0.64761001	0.37492323	5731.1636	4.0148888	5.8129501	-160.25389	-1404.4023	-1.07956	-8.4647303	8.4647303	-0.91474003	640.59094	446.45538	194.13556	631.30328	9.2876501	648.25323	280.33176	252.31984	367.92148	0.69694304	0.30305699	0.98550141	0.014498565	1.0119612	0.43761429	412.85333	0.93745905	0.12822543	3.6273839	2.3082685	1.2989147	379.26562
0	O=[N+]([O-])c1cc2CCC(=O)Nc2cc1CCC(=O)O	257.5	9	0.44444445	0.80000001	5	3.0153339	8.2122917	700	28	6	31	53.931347	1.7397208	12	5	0.15625	6	32	3	5	0.15625	23	0	10.010548	6.9831276	5.7895246	4.0689139	0	264.237	19	0	12	0	0	0	2	5	0	0	20	13.991199	7.7067423	8.9692345	4.932653	0	0.5023343	5.321928	96	1.9922061	1.786653	-1.786653	0.1537198	0.18540806	72.688713	12.558806	0	8.6190128	23.273705	21.408051	0	31.86607	0	0	0	0	61.064888	7.9044313	0.52523464	0.42122918	0.28811204	0.47476536	0.57877082	0.1866533	125.7326	100.83539	68.969322	113.65108	138.54828	44.681755	1.7869999	-1.785	1.7869999	-1.785	0.15388919	0.18543418	0.52523464	0.42122918	0.28811204	0.47476536	0.57877082	0.1866533	125.7326	100.83539	68.969322	113.65108	138.54828	44.681755	0.15388919	0.18543418	15.39	6.6352043	3.9861591	11.449659	4.8482504	2.8717921	2.9216218	35.331516	16.950483	6.4941087	3	0	0	3	9	13.566921	0	0	5.6825762	103.29608	74.988182	27.133842	1.49664	0	38.100616	47.724434	76.320236	6.37115	37.736813	0	35.286369	37.736813	5.513495	6.60039	54.810047	0	76.320236	6.37115	23.524246	110.75999	13.004248	0	112.22	0.84523934	239.38367	312.61795	0.92500001	6.0441532	-161.1172	-939.50342	-111.84774	-9.8006001	9.8006001	-1.39068	41.201054	7.3838325	-5.5536227	27.344572	0.24380943	-10.685973	0.88583088	2.9041049	0.71146244	2.4389033	32.898193	6.0612364	-161.58397	-929.90186	-94.9179	-9.8344898	9.8344898	-1.3607399	1.1291291	3303.4604	3.5358005	5.8539701	-147.34352	-917.74487	-126.86544	-9.6536999	9.6536999	-1.30901	462.40729	263.68695	198.72034	226.92236	235.48494	471.20862	354.71579	64.966629	116.49281	0.57024825	0.42975172	0.49074131	0.50925869	1.0190337	0.76710683	259.53506	1.17733	0.05681856	3.0395687	1.6743498	0.72453111	224.4375
0	O=C1C=C2CCC3C(CCC4(C)C(=O)CCC34O)C2(C)CC1	258	10	0.5	1	5	2.9325483	8.6528368	885	50	0	48	60.401257	1.2583596	26	3	0.05882353	0	51	3	3	0.05882353	48	0	13.652616	12.388906	8.8077059	8.1758509	0	302.414	22	0	19	0	0	0	0	3	0	0	25	15.750712	12.750712	10.311132	8.6564322	0	0.47938794	5.643856	134	1.6817547	1.4156675	-1.4156675	0.14848806	0.2735925	119.77189	4.2653861	8.458519	8.458519	10.324173	0	0	64.462784	39.703896	0	0	0	27.133842	7.7675405	0.84423596	0.47897267	0.12020595	0.15576406	0.52102733	0.035558105	245.12099	139.06805	34.901382	45.225555	151.27849	10.324173	1.418	-1.415	1.418	-1.415	0.14809591	0.27349824	0.84423596	0.47897267	0.12020595	0.15576406	0.52102733	0.035558105	245.12099	139.06805	34.901382	45.225555	151.27849	10.324173	0.14809591	0.27349824	15.5232	4.7619047	1.8554688	13.719677	4.1825848	1.6224122	2.6083505	53.182617	30.339382	8.4055471	3	0	0	1	17	27.133842	0	0	0	207.71896	16.917038	13.566921	3.2023001	25.385227	11.375222	47.724434	0	8.8215923	3.185575	0	17.643185	150.94725	66.652031	8.3176804	47.724434	25.385227	8.8215923	3.185575	0	168.59042	11.375222	66.652031	54.369999	0.70749336	290.34656	427.44427	1.697	4.6777492	-162.73924	-1310.6588	-126.19007	-10.0838	10.0838	-0.10224	76.261124	20.207535	-1.1362786	40.701969	0.20422053	-6.9650235	0.30573162	8.9304256	0.13093896	5.9112434	41.838249	4.0371132	-163.20505	-1292.3359	-83.930923	-10.25265	10.25265	-0.33184001	0.80550921	3408.2002	3.3570795	4.6000805	-153.26041	-1294.8499	-131.18597	-10.25418	10.25418	-0.18802001	491.02243	350.15198	140.87047	397.09033	93.932098	496.5155	199.33171	209.28149	297.18378	0.71310788	0.28689212	0.80870098	0.19129899	1.011187	0.40595236	315.82205	1.0053761	0.22701149	2.8180909	1.4578866	1.3426998	300.79688
0	Brc1cccc2c(cccc12)C=NNC(=O)N	258	9	0.44444445	0.80000001	5	3.019433	7.8595238	542	24	10	27	47.388245	1.7551202	10	4	0.14285715	11	28	2	5	0.17857143	15	0	10.438225	6.5414519	5.7332945	3.5267091	0	292.13599	17	1	12	0	0	0	3	1	0	0	18	12.250712	7.8364987	8.1815405	5.0412416	0	0.54234898	5.1699252	84	1.8532189	1.3906714	-1.3906714	0.23994417	0.25213107	4.4607477	46.603619	0	25.857038	0	0	17.440542	60.296833	61.274521	0	9.4210396	17.442276	0	6.6511192	0.83349645	0.62171656	0.096586943	0.16650356	0.37828344	0.069916621	207.91379	155.08578	24.093395	41.533936	94.361946	17.440542	1.39	-1.391	1.39	-1.391	0.24028777	0.25233644	0.83349645	0.62171656	0.096586943	0.16650356	0.37828344	0.069916621	207.91379	155.08578	24.093395	41.533936	94.361946	17.440542	0.24028777	0.25233644	13.432098	6.25	3.4844444	10.85078	4.9762869	2.7424285	3.17627	34.93993	13.18007	6.9892058	2	0	0	2	12	22.987961	0	0	27.163528	167.65315	17.440542	0	2.6777999	50.785416	4.8299561	17.214357	0	3.185575	16.663008	0	114.06014	0	69.816307	7.2685099	23.862217	16.663008	17.888229	3.185575	41.098221	105.85911	4.8299561	63.168449	67.480003	0.9143244	249.44774	319.51022	3.335	4.1999574	-128.65573	-720.44971	57.030972	-9.0125198	9.0125198	-0.95643002	56.373451	8.7799444	-3.471772	31.405731	0.028737735	-5.9523158	0.63097143	4.4242611	0.59008414	11.103804	34.877502	4.1152215	-128.58351	-717.25439	47.633228	-9.0213099	9.0213099	-1.01266	0.51725954	3831.7812	3.6216612	4.5024099	-117.41885	-702.62964	55.999699	-9.0984201	9.0984201	-1.06724	459.57727	216.80989	242.76736	389.68365	69.893616	301.36575	337.68942	25.957476	36.323658	0.47175941	0.52824062	0.84791762	0.1520824	0.65574557	0.7347827	261.2814	1.2454505	0.11535427	2.896332	1.6205553	0.9837057	234.5625
0	O=C1C(=C)C23OC(OC3C11C(C(OC(=O)C)C2)C2(C)C(OC(=O)C)CCC(C)(C)C2CC1OC(=O)C)(C)C	258.5	10	0.5	1	5	3.1141236	10.303117	3464	87	0	78	107.97347	1.3842753	40	14	0.17073171	0	82	5	15	0.18292683	77	0	23.67387	19.999636	13.570438	10.586388	1	532.63	38	0	29	0	0	0	0	9	0	0	42	28.214813	20.679279	17.430717	11.202919	0	0.32014427	6.3923173	228	1.7922341	3.1328828	-3.1328828	0.082774989	0.10905251	212.17601	40.307102	4.9049287	9.5670633	0	44.125496	0	63.599297	78.544304	0	0	0	54.267685	12.518781	0.78671211	0.40178034	0.12843287	0.21328786	0.59821963	0.08485499	409.09869	208.93005	66.786461	110.91196	311.0806	44.125496	3.1329999	-3.1340001	3.1329999	-3.1340001	0.082668371	0.10912572	0.78671211	0.40178034	0.12843287	0.21328786	0.59821963	0.08485499	409.09869	208.93005	66.786461	110.91196	311.0806	44.125496	0.082668371	0.10912572	29.490931	9.25	4.037024	26.16404	8.1789417	3.561197	5.6314249	84.929718	57.140282	13.563986	6	0	0	0	25	59.275196	0	0	0	369.47827	60.095287	0	3.6631999	0	28.924004	176.32291	0	8.8215923	3.185575	0	0	75.473625	298.70892	13.3346	150.4483	0	8.8215923	29.060171	0	75.473625	28.924004	298.70892	114.43	0.75552243	520.01068	704.98236	4.355	1.6305248	-309.91141	-3374.8945	-316.48126	-10.28342	10.28342	-0.14353	165.08426	55.569393	-11.549144	53.87365	0.079991825	-0.3496545	0.55571496	20.198362	0.31204417	34.807144	65.422798	1.6037961	-310.93625	-3301.6934	-236.95215	-10.62144	10.62144	-0.234	0.33022025	7438.2305	3.7369907	1.7258534	-290.33209	-3326.5378	-323.66376	-10.54268	10.54268	-0.21278	710.12463	494.24179	215.88281	589.89923	120.22535	1548.4596	676.57672	278.35901	871.88287	0.69599307	0.30400693	0.83069825	0.16930176	2.1805463	0.95275772	536.75592	1.0486132	0.56821352	2.711602	2.358464	2.044004	507.9375
0	O=C(O)C(C)(C)C1=CC2=CCC3C4CCC(O)(C#C)C4(C)CCC3C2(C)CC1	258.5	13	0.46153846	0.85714287	7	3.4046481	9.3165455	1887	63	0	62	75.335144	1.2150829	34	9	0.13846155	0	65	3	10	0.15384616	61	1	17.716524	16.413849	10.847262	10.195924	0	382.54398	28	0	25	0	0	0	0	3	0	0	31	20.53517	17.53517	12.993801	11.339101	0	0.39893496	5.9541965	166	1.5557646	1.9409972	-1.9409972	0.13875858	0.19370854	123.6962	8.5307722	4.2653861	0	20.648346	14.708499	0	100.61309	80.022194	25.854858	0	0	13.566921	15.535081	0.84179598	0.57822347	0.071426235	0.15820399	0.42177653	0.086777754	342.98248	235.59215	29.102001	64.458847	171.8492	35.356846	1.9400001	-1.943	1.9400001	-1.943	0.13865979	0.19351518	0.84179598	0.57822347	0.071426235	0.15820399	0.42177653	0.086777754	342.98248	235.59215	29.102001	64.458847	171.8492	35.356846	0.13865979	0.19351518	21.240376	6.75	2.8503964	18.435507	5.8264127	2.450748	3.8361742	69.076965	38.127037	10.967946	3	0	0	3	24	0	0	0	0	316.16989	14.708499	40.700764	4.960608	25.385227	7.7454643	23.862217	42.415802	44.72057	6.37115	0	35.286369	132.07884	133.30406	11.03686	23.862217	25.385227	38.617615	23.401724	0	167.3652	39.233646	133.30406	57.529999	0.67868149	407.44135	563.65765	5.0079999	4.7396593	-200.76573	-1808.3167	-87.240547	-8.8256998	8.8256998	0.16469	245.04111	133.49028	-0.87922776	81.512718	0.13250172	-8.6176214	0.12901592	26.844913	0.31982085	3.3412278	82.310036	4.5390997	-201.29851	-1775.4734	-30.14135	-9.0788298	9.0788298	-0.099440001	0.87793571	7346.5923	4.3823018	4.8832736	-189.37721	-1781.7827	-93.662712	-8.9374599	8.9374599	0.00441	626.84216	404.87885	221.9633	519.15717	107.68502	785.46497	431.27469	182.91556	354.19028	0.6459024	0.3540976	0.82821029	0.17178969	1.2530507	0.68801165	419.00592	0.9555015	0.10582744	4.0581393	1.4905041	1.3201586	400.35938
0	O=C1N(N=C(C1=CC1C(=O)N(N=C1C(=O)O)c1ccccc1)C(=O)O)c1ccccc1	258.5	14	0.5	1	7	3.5019062	9.6472826	2582	52	12	45	78.081978	1.7351551	14	7	0.14583333	12	48	7	8	0.16666667	29	0	15.744478	11.428204	9.0260773	6.0207257	0	418.36499	31	0	21	0	0	0	4	6	0	0	34	22.120592	13.551678	14.879918	8.4494896	0	0.36875206	6.0874629	166	1.4997286	2.9744451	-2.9744451	0.10495322	0.10977601	0	66.792274	6.6995511	6.6995511	20.648346	25.899061	29.416998	49.019615	85.784325	0	18.842079	0	54.267685	15.535081	0.61600262	0.58863568	0.18388283	0.38399741	0.41136435	0.20011458	233.8374	223.44879	69.802765	145.76717	156.15578	75.964409	2.977	-2.9760001	2.977	-2.9760001	0.1048035	0.10987903	0.61600262	0.58863568	0.18388283	0.38399741	0.41136435	0.20011458	233.8374	223.44879	69.802765	145.76717	156.15578	75.964409	0.1048035	0.10987903	24.134949	10.508121	5.0865054	16.48258	7.0772715	3.3909733	3.762958	55.507103	23.096897	10.712786	8	0	0	4	13	45.975922	0	0	0	178.31052	82.114265	54.267685	1.5038	6.0035834	31.52199	95.448868	50.770454	4.4107962	36.511589	0	194.07503	0	5.513495	10.95706	95.448868	33.326015	61.184834	3.185575	5.513495	194.07503	31.52199	0	139.94	0.82867891	379.60458	504.85776	2.059	2.245728	-243.97539	-1801.7002	-22.25712	-9.1174002	9.1174002	-1.67346	101.42631	40.834023	-3.5466609	49.975487	0.024572592	-8.5213966	-0.63148475	5.6004953	2.9018404	5.6232152	53.522148	3.5473666	-244.6127	-1787.1364	-89.832878	-9.3016796	9.3016796	-1.57003	0.20930299	8648.3154	4.5466142	2.2405095	-221.63806	-1762.5209	-78.401039	-9.1191702	9.1191702	-1.81651	646.69012	315.69986	330.9903	416.65094	230.03923	939.83844	985.02716	15.290455	45.188694	0.48817793	0.5118221	0.64428216	0.35571784	1.4533056	1.5231825	391.83948	1.1477778	0.072730064	4.7001672	1.6053733	1.2675651	364.5
0	FC(F)(F)C1=NN(c2ccccc2)C(=O)C1C(O)c1ccccc1	259	11	0.45454547	0.83333331	6	3.1478891	8.9125433	1244	39	12	37	66.402306	1.7946569	13	5	0.12820514	12	39	2	5	0.12820514	25	0	12.311986	9.4282036	7.1708159	5.2707257	1	334.297	24	0	17	0	3	0	2	2	0	0	26	17.319626	11.03517	11.392865	7.2550015	0	0.43739632	5.7004399	128	1.7789625	2.0807614	-2.0807614	0.20804019	0.18552731	4.2653861	58.523727	0	6.6995511	10.324173	12.949531	9.0455017	26.718348	98.03923	0	45.146946	0	13.566921	7.7675405	0.81691098	0.65258843	0.072802216	0.18308903	0.34741157	0.11028682	239.39319	191.23898	21.334461	53.653667	101.80787	32.319206	2.0810001	-2.0810001	2.0810001	-2.0810001	0.20807303	0.18548775	0.81691098	0.65258843	0.072802216	0.18308903	0.34741157	0.11028682	239.39319	191.23898	21.334461	53.653667	101.80787	32.319206	0.20807303	0.18548775	18.781065	7.7091413	4.0655999	13.683321	5.5329947	2.8865342	3.1545725	44.063309	20.758692	8.2989845	3	0	0	1	17	22.987961	0	0	0	215.73195	26.348633	13.566921	3.3968	28.387018	15.775047	23.862217	0	7.5963712	16.663008	0	176.43184	6.4686494	47.637089	8.2420797	23.862217	86.928574	15.172104	9.6542244	2.7567475	176.43184	8.0155315	0	52.900002	0.84044021	293.04684	397.76416	3.3387599	0.90007442	-210.90715	-1392.7362	-114.54762	-9.1126204	9.1126204	-0.70249999	61.893528	12.774945	0.46740162	38.175583	0.011734909	-5.0564275	0.10547736	4.3758564	0.32497531	6.4499302	37.708183	1.6118813	-210.42863	-1379.9805	-129.78889	-9.1412497	9.1412497	-0.89238	0.20924135	3693.2661	3.323832	0.92993331	-192.79243	-1351.7363	-134.08035	-9.1753397	9.1753397	-0.94615	511.539	242.20613	269.33289	441.07684	70.462151	504.03098	560.48169	27.126736	56.450737	0.47348517	0.52651483	0.86225456	0.13774541	0.98532265	1.0956774	315.71341	1.1880175	0.28911483	2.6899986	1.9533515	1.4463962	281.39062
0	O=C1N=C(N=C=2C=CC=CC1=2)C(C#N)=Cc1ccccc1C	259	11	0.45454547	0.83333331	6	3.2134719	8.6323624	1054	35	6	34	50.140648	1.474725	12	4	0.11111111	6	36	7	5	0.1388889	22	1	11.946041	10.196153	6.8042088	5.4820509	0	286.314	22	0	18	0	0	0	3	1	0	0	24	15.526733	12.112519	10.685872	7.7684216	0	0.46637034	5.5849624	114	1.6106368	1.4180446	-1.4180446	0.20300221	0.18651406	12.796158	42.805553	20.299505	11.190562	0	12.949531	0	59.92947	80.228973	0	29.107641	0	13.566921	0	0.90626067	0.64634007	0.047960948	0.093739338	0.35365993	0.04577839	256.35788	182.83301	13.566921	26.516451	100.04131	12.949531	1.418	-1.4170001	1.418	-1.4170001	0.20310296	0.1863091	0.90626067	0.64634007	0.047960948	0.093739338	0.35365993	0.04577839	256.35788	182.83301	13.566921	26.516451	100.04131	12.949531	0.20310296	0.1863091	16.84375	7.7134986	3.9256198	10.565467	4.7191777	2.3584373	2.2663782	43.783516	17.376484	8.4957132	4	0	0	0	15	42.674564	0	0	0	200.81857	30.839645	0	3.056004	0	9.1182299	23.862217	47.661102	6.37115	39.942207	0	141.14548	17.643185	33.326015	8.6438999	23.862217	64.630417	0	29.344046	0	141.14548	26.761414	33.326015	65.580002	0.72547829	282.87433	394.65552	4.105	8.0304146	-147.71907	-963.41943	139.62199	-9.5579596	9.1881199	-6.28227	107.41273	8.2847672	-0.3073642	49.4533	0.013928132	-6.0287166	-0.26796234	42.557575	38.399151	7.3711238	49.760666	8.222436	-147.89067	-958.68976	110.38587	-9.5110102	9.0687904	-6.13234	0.87084824	4125.5664	3.7959502	7.9424639	-134.16284	-941.59302	117.77591	-9.6498203	9.2066898	-6.2928901	529.14221	262.69876	266.44348	478.21643	50.925797	372.50684	377.55042	3.7447214	5.0435715	0.49646151	0.50353849	0.90375781	0.096242167	0.70398241	0.71351403	305.70645	1.037722	0.09810444	3.801883	1.4071006	1.1908116	275.90625
0	O=[N+]([O-])c1ccc(NN=C(C)c2ccccc2O)c([N+](=O)[O-])c1	259	12	0.5	1	6	3.3895738	8.7461395	1278	35	12	35	63.592747	1.8169357	12	7	0.19444445	12	36	3	8	0.22222222	21	0	11.9633	8.0414515	6.4137149	4.3153839	0	316.27298	23	0	14	0	0	0	4	5	0	0	24	16.982763	9.4138489	10.896754	6.0268402	0	0.43892586	5.5849624	114	1.8615568	2.0193484	-2.0193484	0.14697662	0.17787266	27.259602	65.326744	6.6995511	8.6190128	10.324173	13.399102	0	43.257484	36.764713	0	13.296394	0	67.862099	7.7675405	0.66945875	0.5620808	0.25161535	0.33054128	0.4379192	0.078925937	201.2235	168.94823	75.629639	99.352913	131.62819	23.723274	2.017	-2.016	2.017	-2.016	0.14724839	0.1780754	0.66945875	0.5620808	0.25161535	0.33054128	0.4379192	0.078925937	201.2235	168.94823	75.629639	99.352913	131.62819	23.723274	0.14724839	0.1780754	19.326389	8.909091	5.2349792	13.451441	6.0894542	3.5290971	3.5613883	41.051517	16.290483	7.9196939	2	0	0	2	11	9.4210396	0	0	9.4210396	150.33252	103.11882	13.566921	3.0446999	25.385227	34.816208	0	101.87002	3.185575	16.663008	0	123.50229	0	46.839687	8.3691301	14.171232	42.048233	101.87002	8.4290028	26.158472	123.50229	2.7567475	33.326015	136.25999	0.84575051	300.57642	373.95544	3.4519999	9.5294542	-189.90849	-1187.2986	52.422379	-9.1877499	9.1877499	-1.55239	78.860725	14.773161	-9.5905075	47.279804	0.018945668	-7.4659824	2.0724218	4.441957	2.5952044	10.274433	56.870312	8.2599316	-190.37238	-1183.7512	63.653511	-9.3942204	9.3942204	-1.50615	1.3584051	5482.7949	4.163609	9.1451378	-171.44583	-1158.6912	22.855391	-9.2274704	9.2274704	-1.58898	528.07269	267.70099	260.37173	329.49026	198.58244	539.95288	524.90942	7.3292403	15.043449	0.50693959	0.49306038	0.62394869	0.37605131	1.0224972	0.99400973	308.11304	1.1768981	0.037158821	3.7608912	1.811636	0.72497284	268.73438
0	O=C(NN)C=Cc1ccc(cc1)C=CC(=O)NN	259	13	0.46153846	0.85714287	7	3.4429011	7.9790239	761	21	6	32	53.677483	1.6774213	14	8	0.25	6	32	4	10	0.3125	22	0	9.5899992	6.6188021	5.1283331	3.6427345	1	246.26999	18	0	12	0	0	0	4	2	0	0	18	13.380469	7.9662552	8.6513968	5.2659864	0	0.50325835	5.1699252	80	2.1003444	1.9726238	-1.9726238	0.1311217	0.14705111	24.509808	34.123089	34.476051	17.238026	0	25.899061	0	28.926888	49.019615	0	0	20.779165	34.884552	0	0.69775474	0.49511626	0.20627172	0.30224529	0.50488377	0.095973544	188.29347	133.61021	55.663715	81.562782	136.24603	25.899061	1.972	-1.972	1.972	-1.972	0.13133875	0.14705883	0.69775474	0.49511626	0.20627172	0.30224529	0.50488377	0.095973544	188.29347	133.61021	55.663715	81.562782	136.24603	25.899061	0.13133875	0.14705883	16.055555	8.9917355	6.6666665	11.330127	6.2025433	4.5215468	3.9042001	36.459103	14.580898	6.8302684	4	0	0	4	10	27.133842	0	0	18.842079	130.88504	25.899061	42.961906	-0.30720001	101.32579	10.517568	47.724434	0	6.37115	0	0	105.85911	35.286369	0	6.9170198	47.724434	0	35.776459	6.37115	65.549332	105.85911	45.803936	0	110.24	0.75475323	269.85626	326.29208	0.252	3.5975633	-138.56088	-767.65186	27.499981	-9.4671202	9.4671202	-1.04475	54.592186	7.1092367	2.9473603	33.972515	0.13623427	-7.831264	0.8069737	2.3782728	0.77107292	10.188951	31.025156	2.9741623	-138.89035	-761.32959	26.179871	-9.5487299	9.5487299	-0.86308002	0.41331533	5230.229	4.6084471	3.2130439	-124.50108	-745.82263	29.186781	-9.5639	9.5639	-1.1239901	503.35599	294.92459	208.4314	358.70575	144.65024	581.59131	411.0267	86.49321	170.56461	0.58591652	0.41408345	0.71262836	0.28737164	1.1554275	0.81657261	282.92804	1.0259246	0.008819436	4.5547032	1.1960933	0.4277406	240.04688
0	ClC1=C(C=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)CCCC1=CC=C1N(C)c2ccc3ccccc3c2C1(C)C.[Cl+3]([O-])([O-])([O-])[O-]	259	20	0.94999999	19	1	4.0669436	10.550455	6978	87	20	88	130.67574	1.4849515	40	9	0.096774191	22	93	5	12	0.12903225	66	0	29.654131	24.858925	17.711983	13.504541	0	683.67596	48	0	40	2	0	0	2	4	0	0	53	34.595284	27.940582	22.602228	17.536842	0	0.26918626	6.7279205	270	0.0000000349	2.7014594	-2.7014594	0.078672118	0.092460833	134.2103	81.042336	23.238689	6.6995511	6.6995511	0	0	139.06247	201.88124	14.74075	0	64.77565	0	0	0.89369357	0.62535846	0.096342079	0.10630646	0.37464151	0.009964372	600.87537	420.46011	64.77565	71.475204	251.89043	6.6995511	2.694	-2.7019999	2.694	-2.7019999	0.079064585	0.092524059	0.89369357	0.62535846	0.096342079	0.10630646	0.37464151	0.009964372	600.87537	420.46011	64.77565	71.475204	251.89043	6.6995511	0.079064585	0.092524059	37.747242	14.790601	7.5908799	30.955368	12.075707	6.1785641	7.7876658	106.83972	53.620281	19.175747	4	0	2	0	38	64.77565	0	14.74075	0	552.30487	26.798204	0	9.9947004	3.1243138	4.6558404	100.00406	0	6.37115	78.422882	0	292.58279	56.605217	177.9662	18.798441	101.90315	0	3.1243138	18.999655	15.805352	338.89618	2.7567475	238.24709	74.529999	0.74435681	672.35052	918.47882	13.273	80.860756	-350.90695	-3335.5979	447.52267	-7.5836902	7.5836902	-3.93682	171.75523	43.915783	7.5865841	106.98368	0.056595791	-99.700058	-2.9139972	17.919085	1.0331817	5.7940793	99.397095	86.072235	-349.759	-3304.9717	528.00354	-7.7165799	7.7165799	-4.0929599	20.540054	46444.082	8.2421408	85.979698	-324.33939	-3302.8572	117.29335	-7.77599	7.77599	-4.3158798	1038.0194	553.40186	484.61758	891.52808	146.49136	1490.8646	1309.4366	68.784294	181.42795	0.53313249	0.46686754	0.85887414	0.14112584	1.4362589	1.261476	697.77557	1.045526	0.032931071	7.3405704	1.7546234	1.3320875	653.90625
0	S=C1N=C(C)C(=NN=C2=CC=CC(C)=C2C)C(C)=C1C#N	259.5	10	0.5	1	5	3.175421	8.4905071	950	35	0	36	55.513943	1.5420539	15	6	0.16216215	0	37	8	8	0.21621622	28	1	13.24565	10.232051	6.9244232	4.9940171	0	295.38998	21	0	16	0	0	0	4	0	0	1	22	15.568549	11.447229	9.9515963	6.5341458	0	0.46827638	5.4594316	106	1.926903	1.0309417	-1.0309417	0.11358529	0.25350854	62.068783	21.704248	58.383568	0	0	0	0	98.362244	24.509808	18.842079	17.742489	0	5.6825762	0	0.98150778	0.53739488	0.018492203	0.018492203	0.46260509	0	301.61322	165.13919	5.6825762	5.6825762	142.1566	0	1.03	-1.031	1.03	-1.031	0.11359223	0.25315228	0.98150778	0.53739488	0.018492203	0.018492203	0.46260509	0	301.61322	165.13919	5.6825762	5.6825762	142.1566	0	0.11359223	0.25315228	17.355371	7.5130072	3.8548484	12.573779	5.3477464	2.7067249	3.2019706	45.461895	20.838104	8.6383591	5	0	0	0	12	73.651657	0	0	0	194.19295	28.774267	0	3.3816841	0	7.7583704	0	47.661102	0	62.853844	0	52.929554	0	178.49609	9.0974998	0	81.170898	0	29.344046	0	52.929554	7.7583704	178.49609	92.959999	0.73956054	307.29581	399.41287	2.427	7.5918183	-141.91124	-963.48352	178.466	-8.7593403	8.9383602	-6.06811	71.630592	14.977925	-0.37221694	43.552029	0.1783312	-3.9211485	0.35481521	4.9817438	0.13903973	7.5857477	43.924248	5.8380828	-143.59195	-962.46613	149.88235	-9.5314198	9.0808496	-6.0183601	0.4133434	4265.9805	3.8002446	7.7732682	-128.23779	-938.09552	170.23145	-9.1917	9.4840002	-6.4414902	527.52167	333.6308	193.89084	516.55554	10.966091	343.63974	199.90146	139.73996	143.73827	0.63244951	0.36755049	0.97921205	0.020787945	0.65142298	0.37894458	323.87222	1.0206759	0.057193048	3.3221867	1.9180486	0.79450321	289.40625
0	Brc1ccc(NN=C2C(=O)OC(OC2=O)(C)C)cc1	259.5	11	0.45454547	0.83333331	6	3.214304	8.1709433	758	27	6	30	56.133419	1.871114	11	4	0.12903225	6	31	3	5	0.16129032	22	0	11.853569	7.309401	6.225306	3.3213673	0	327.134	19	1	12	0	0	0	2	4	0	0	20	14.043606	8.2151785	8.8718109	4.2996597	0	0.5023343	5.321928	98	1.7977722	1.6781225	-1.6781225	0.19183052	0.16509074	34.544075	17.061544	0	9.7275572	6.6995511	0	29.416998	86.514969	43.624847	0	13.296394	0	32.141354	0	0.74999607	0.64307696	0.11772213	0.25000396	0.35692301	0.13228182	204.76939	175.57756	32.141354	68.257904	97.449722	36.11655	1.678	-1.677	1.678	-1.677	0.19189511	0.16517591	0.74999607	0.64307696	0.11772213	0.25000396	0.35692301	0.13228182	204.76939	175.57756	32.141354	68.257904	97.449722	36.11655	0.19189511	0.16517591	15.39	6.1854935	4.2314048	13.230212	5.2699342	3.5799203	3.6695974	36.912724	19.723276	7.1307983	3	0	0	1	9	36.554882	0	0	9.4210396	169.03648	47.823612	0	2.1264	0	36.135906	69.724205	0	0	16.663008	0	73.627838	0	115.36287	7.2186699	69.724205	16.663008	0	0	23.700081	70.572739	18.247675	112.60612	76.989998	0.96458763	273.02728	339.14389	3.4100001	3.9379632	-161.97798	-934.43988	-82.199249	-9.35674	9.35674	-1.2448	58.633957	17.999626	-1.507219	30.738012	0.061153594	-1.0791732	-0.097155683	1.9695436	1.2277052	7.9627757	32.245232	3.4479458	-162.14804	-928.72015	-89.94072	-9.3288298	9.3288298	-1.21706	0.5802719	5900.1606	4.246871	3.8636296	-149.28978	-914.27838	-90.936493	-9.4190702	9.4190702	-1.32241	499.34241	225.7585	273.58389	385.71744	113.62495	378.82275	458.80017	47.825386	79.977417	0.45211163	0.5478884	0.7724508	0.22754918	0.75864333	0.91880882	281.68655	1.307637	0.072331131	3.5923805	1.2462503	0.96615088	250.17188
0	FC(F)(F)c1[nH0][nH0]2c([nH0]1)NC(C(C#N)=C2N)c1occc1	259.5	9	0.44444445	0.80000001	5	3.0087152	8.5128298	859	34	10	28	56.636044	2.0227158	7	4	0.13333334	10	30	1	4	0.13333334	18	1	10.217748	5.809401	5.6584563	2.282692	0	296.21201	21	0	11	0	3	0	6	1	0	0	23	15.198306	6.7925286	9.9140339	3.1051717	0	0.48250595	5.523562	116	1.7667887	2.2375231	-2.2375231	0.2029344	0.20819716	0	53.809086	52.917469	0	15.681574	11.190562	9.0455017	24.509808	0	9.4210396	59.150974	0.13689101	6.6511192	2.503756	0.81548518	0.41782105	0.037922826	0.18451479	0.58217895	0.14659198	199.80838	102.37359	9.2917662	45.209404	142.6442	35.917641	2.2360001	-2.237	2.2360001	-2.237	0.20304115	0.2083147	0.81548518	0.41782105	0.037922826	0.18451479	0.58217895	0.14659198	199.80838	102.37359	9.2917662	45.209404	142.6442	35.917641	0.20304115	0.2083147	15.879017	5.8938775	2.933454	10.934328	3.9756052	1.9474013	2.0700271	33.100552	17.137449	6.4323049	3	0	0	2	10	32.846104	0	0	23.425066	127.65447	49.024975	0	2.114584	32.897186	53.235859	0	47.661102	7.776741	12.692922	7.7595162	57.520718	3.9819686	46.779434	6.3340101	9.5073462	111.1648	7.7595162	31.546032	55.134953	55.192799	0	0	105.69	0.95163667	245.01778	311.26584	-0.25224	2.735872	-195.90764	-1100.8099	4.3373399	-9.31322	9.31322	-1.0972	25.356018	11.793009	-0.29005164	13.075692	0.005583614	-2.7060237	-1.3645302	3.6646278	0.8613866	-1.8183641	13.365744	3.3565645	-195.4157	-1102.033	-56.873192	-9.6147203	9.6147203	-1.27642	0.52285814	3781.2927	3.5728834	4.0381961	-173.29492	-1058.2639	-43.746231	-9.5373802	9.5373802	-1.59325	474.56567	232.38734	242.17831	428.05148	46.514191	519.6181	541.75293	9.7909784	22.134806	0.48968428	0.51031572	0.90198576	0.098014235	1.094934	1.1415763	264.70541	1.2954468	0.0895188	3.0314744	1.6770144	0.90700781	228.65625
0	O=C1N(c2c[nH0][nH]c2)C(=O)c2ccccc21	259.5	7	0.42857143	0.75	4	2.6284871	7.7270098	393	25	11	23	39.581806	1.7209481	7	1	0.039999999	11	25	2	1	0.039999999	12	0	8.175025	5.9641018	4.75425	2.9047005	0	213.196	16	0	11	0	0	0	3	2	0	0	18	11.120955	7.1293921	7.7876935	4.1329932	0	0.58587331	5.1699252	88	1.7926149	1.4553154	-1.4553154	0.18311507	0.19423848	16.745916	53.454861	0	8.6190128	0	25.899061	0	24.509808	24.509808	0	9.4210396	0	31.009195	0	0.70691335	0.46068111	0.15970235	0.29308668	0.53931892	0.13338433	137.26045	89.449852	31.009195	56.908257	104.71885	25.899061	1.454	-1.457	1.454	-1.457	0.1829436	0.19423473	0.70691335	0.46068111	0.15970235	0.29308668	0.53931892	0.13338433	137.26045	89.449852	31.009195	56.908257	104.71885	25.899061	0.1829436	0.19423473	11.111111	4.3491125	1.7645429	7.1230021	2.6956899	1.066165	1.2000878	28.931551	12.208449	5.7087269	3	0	0	1	8	36.554882	0	0	9.4210396	108.25007	32.598614	0	1.2103	3.1243138	27.180574	16.663008	0	54.095581	0	0	105.00145	0	2.7567475	5.6169701	47.724434	16.663008	19.787321	6.37115	2.7567475	105.00145	10.517568	0	66.059998	0.81214589	194.1687	262.50949	1.319	4.1091995	-119.81446	-651.88696	54.70414	-8.8352003	8.8352003	-1.1974	35.746075	16.635618	-1.9394479	17.836855	0.0000836	-4.0168719	0.033362105	1.2399898	0.067685887	0.00016695	19.776302	4.2641487	-120.06953	-650.46893	13.95754	-8.8513203	8.8513203	-1.1890399	0.68702024	1778.3014	2.8881063	3.6254933	-107.68167	-631.46979	12.88199	-8.8317404	8.8317404	-1.2023799	388.34048	233.00327	155.33722	308.06824	80.27224	338.78674	226.32632	77.666039	112.46041	0.59999734	0.40000266	0.79329419	0.20670584	0.87239617	0.58280385	209.71559	1.1058062	0.0000000603	2.9867923	1.4560003	0.000733568	192.79688
0	Clc1ccc(cc1)C(=O)NNC(=O)c1ccc(Cl)cc1	260	13	0.46153846	0.85714287	7	3.4134631	8.3068628	940	27	12	30	54.684467	1.8228157	10	5	0.16129032	12	31	2	5	0.16129032	17	0	11.703086	7.6188021	6.434876	4.1427345	1	309.15201	20	0	14	2	0	0	2	2	0	0	21	14.53517	9.1209555	9.5585508	5.932653	0	0.48464775	5.3923173	98	1.6661956	1.5871021	-1.5871021	0.17027733	0.16750935	13.456573	34.123089	0	17.238026	0	25.899061	0	98.03923	59.163895	0	0	0	34.884552	0	0.78506839	0.67922443	0.12335221	0.21493162	0.32077557	0.091579407	222.02081	192.08768	34.884552	60.783611	90.716751	25.899061	1.5880001	-1.59	1.5880001	-1.59	0.17002518	0.16729559	0.78506839	0.67922443	0.12335221	0.21493162	0.32077557	0.091579407	222.02081	192.08768	34.884552	60.783611	90.716751	25.899061	0.17002518	0.16729559	16.371881	7.8520408	5.0578513	13.399439	6.353991	4.059032	4.2569957	39.471931	13.68807	7.9615226	2	0	0	2	14	27.133842	0	0	18.842079	199.08842	25.899061	0	3.1208	35.776459	10.517568	0	0	54.095581	0	0	148.14668	0	78.297287	7.8516402	47.724434	0	35.776459	6.37115	7.0012131	141.14548	10.517568	78.297287	58.200001	0.86178643	282.80441	358.73389	3.7019999	0.18522149	-161.77196	-898.36792	2.6484599	-9.4412699	9.4412699	-0.76253003	55.515209	5.7467031	2.5211198	41.769287	0.044839293	-5.3938117	1.3527818	2.9157681	0.48404366	3.6858311	39.248169	2.2216747	-160.34001	-899.51831	-9.9686098	-10.0268	10.0268	-0.76481998	0.007158446	7474.0005	4.9168906	1.6873722	-145.55519	-879.61212	-9.7919197	-9.6383495	9.6383495	-0.63471001	533.30615	206.0278	327.27835	446.86166	86.444481	327.17215	520.37256	121.25055	193.20042	0.38632181	0.61367816	0.83790833	0.16209166	0.61347908	0.9757483	301.26895	1.1595012	0.016849788	4.2110147	1.3224963	0.54661804	266.625
0	ClC(=CC)C(=CC=C)C=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O	260	12	0.5	1	6	3.3418069	9.3570538	1912	50	6	46	77.276756	1.6799295	18	7	0.14583333	6	48	8	11	0.22916667	34	0	16.117939	12.325909	8.8414249	6.0509825	0	395.84598	28	0	21	1	0	0	3	3	0	0	30	20.421921	14.430357	13.400285	8.5303698	0	0.38983503	5.9068904	146	1.7976995	2.2839622	-2.2839622	0.11996023	0.15689573	55.559292	62.229012	6.6995511	8.6190128	10.324173	25.899061	0	45.466026	125.41264	0	9.4210396	3.8753545	27.133842	7.7675405	0.80690342	0.56403899	0.099835433	0.19309658	0.43596098	0.093261138	313.40656	219.07645	38.776737	74.999969	169.33009	36.223236	2.28	-2.283	2.28	-2.283	0.12017544	0.15681121	0.80690342	0.56403899	0.099835433	0.19309658	0.43596098	0.093261138	313.40656	219.07645	38.776737	74.999969	169.33009	36.223236	0.12017544	0.15681121	22.68	9.8712816	4.54179	16.611229	7.140121	3.2560482	4.2359352	56.848274	24.653727	10.782444	4	0	0	2	17	36.554882	0	0	9.4210396	262.12018	47.756683	13.566921	3.5992999	21.012543	13.274315	47.724434	25.385227	3.185575	62.617527	0	146.3889	0	107.3322	11.09515	47.724434	16.663008	46.39777	16.242907	8.0001755	141.14548	13.274315	137.47264	82	0.77972692	388.40652	507.67261	3.9860001	8.0213776	-211.94939	-1608.7939	52.991539	-8.6917601	8.6917601	-1.02066	101.27085	28.268536	-0.016423211	49.92757	0.036360037	-10.518544	-0.22071913	5.4298649	0.6400646	17.829239	49.943996	7.9726214	-211.5592	-1594.0807	12.89193	-8.9191504	8.9191504	-1.06104	1.1947207	6335.6475	4.0006666	7.6258273	-192.81537	-1577.8352	17.94244	-8.71626	8.71626	-1.07526	641.61633	358.39105	283.22528	545.5954	96.020897	817.13159	646.60327	75.165787	170.52831	0.55857533	0.44142467	0.85034531	0.1496547	1.2735518	1.0077726	403.36649	1.088517	0.21564445	3.4990399	2.0813999	1.6248678	363.65625
0	Brc1ccc(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)cc1	260	14	0.5	1	7	3.4946849	9.3273373	2018	49	12	42	76.099213	1.811886	14	5	0.11111111	12	45	5	6	0.13333334	28	0	16.188114	10.618802	9.0514078	5.1487174	0	440.25699	28	1	19	0	0	0	5	3	0	0	31	19.836134	12.430357	13.469234	7.2828231	0	0.39893496	5.9541965	152	1.4370837	2.4116936	-2.4116936	0.12173084	0.14858572	47.195145	51.489697	6.6995511	23.937576	10.324173	25.899061	0	61.274521	80.389565	0	22.717434	3.8753545	27.133842	7.7675405	0.79658455	0.55100715	0.10517053	0.20341542	0.44899282	0.098244898	293.70349	203.15825	38.776737	74.999969	165.54521	36.223236	2.4119999	-2.4089999	2.4119999	-2.4089999	0.12189054	0.14860938	0.79658455	0.55100715	0.10517053	0.20341542	0.44899282	0.098244898	293.70349	203.15825	38.776737	74.999969	165.54521	36.223236	0.12189054	0.14860938	21.240376	9.0133333	4.2579994	16.100271	6.7570534	3.1670728	3.885371	53.731102	21.810898	10.515291	5	0	0	3	13	45.975922	0	0	18.842079	210.66156	61.155785	13.566921	2.7218001	21.012543	33.919292	47.724434	25.385227	3.185575	69.408775	0	149.444	0	51.46759	11.09022	47.724434	33.326015	46.39777	6.37115	31.700256	141.14548	16.031063	78.85128	106.39	0.90072912	368.70346	488.77847	3.21	5.7584238	-215.5325	-1555.4576	74.436531	-8.6120596	8.6120596	-0.99137002	104.26896	29.017038	1.2593387	55.169292	0.0470194	-7.5684175	0.60163051	4.897296	1.0030264	14.536685	53.909954	5.6117816	-215.68327	-1548.3796	31.515881	-8.82481	8.82481	-1.03627	0.7574504	9419.4023	4.6254988	5.4757762	-195.53081	-1518.7499	41.690441	-8.7087297	8.7087297	-1.0936	635.49506	319.49472	316.00037	520.12952	115.36558	770.62122	761.24487	3.4943388	9.3763456	0.50274932	0.49725071	0.81846344	0.18153654	1.2126313	1.1978769	383.74445	1.2710989	0.15153587	3.5846729	2.2148309	1.3954275	346.35938
0	N#CC(=NNc1cc(C)ccc1C)c1[nH0]c2ccccc2[nH0]1C	260	11	0.45454547	0.83333331	6	3.3157701	8.7513514	1234	36	15	40	56.721966	1.4180491	17	7	0.16666667	16	42	1	8	0.19047619	24	1	13.330306	11.041451	7.3278451	5.0653839	0	303.36899	23	0	18	0	0	0	5	0	0	0	25	16.396976	12.698306	11.096556	7.0124388	0	0.45137304	5.643856	120	1.5555036	1.6027941	-1.6027941	0.12274805	0.20269448	68.326714	43.256805	20.299505	26.509127	0	0	0	78.677147	49.019615	0	31.038883	5.6825762	0	0	0.98239654	0.50933379	0.01760345	0.01760345	0.49066624	0	317.12781	164.41823	5.6825762	5.6825762	158.39215	0	1.607	-1.603	1.607	-1.603	0.12258867	0.20274486	0.98239654	0.50933379	0.01760345	0.01760345	0.49066624	0	317.12781	164.41823	5.6825762	5.6825762	158.39215	0	0.12258867	0.20274486	17.811199	7.9200001	3.9837031	11.896145	5.1832752	2.5670304	2.680913	48.51548	23.204519	9.0587034	3	0	0	1	13	32.846104	0	0	9.4210396	228.09241	37.988766	0	3.8891239	0	39.329597	0	47.661102	8.69907	16.663008	0	127.79057	0	102.30596	9.2683697	0	66.406982	0	25.300816	24.93325	123.50229	2.7567475	99.549217	66	0.70582855	322.81036	429.80551	3.6559999	1.473447	-154.78471	-1082.037	169.01028	-8.3965597	8.3965597	-0.75072002	69.739822	12.622268	4.5438175	49.407043	0.012290714	-3.2140269	0.2033934	4.0966291	0.52147985	3.3982008	44.863228	1.0982085	-155.01166	-1079.837	135.63326	-8.6332703	8.6332703	-0.86277002	0.26493594	5110.6392	4.1044221	1.0931121	-138.88811	-1054.1779	136.18637	-8.6077299	8.6077299	-0.99289	580.01471	349.32599	230.68874	568.75287	11.261838	561.36688	369.79404	118.63726	191.57283	0.6022709	0.3977291	0.98058355	0.019416468	0.96784931	0.63755977	341.28146	0.95879585	0.00764035	4.0859766	2.2234583	0.35715151	316.40625
0	Brc1ccc2OC=C(C=C3N(C)C(=NC3=O)NC(=O)C)C(=O)c2c1	260	12	0.5	1	6	3.3663006	8.8717613	1359	39	6	36	66.342865	1.8428572	12	5	0.13157895	6	38	6	6	0.15789473	26	0	14.378133	9.3867512	7.7298794	3.8540592	0	390.19299	24	1	16	0	0	0	3	4	0	0	26	17.430357	10.731687	11.363081	5.2684216	0	0.43739632	5.7004399	128	1.6144093	2.0975907	-2.0975907	0.1415551	0.15038826	72.039429	50.498875	6.6995511	17.077532	28.631105	12.949531	0	49.019615	43.624847	0	5.6825762	0	40.837654	2.503756	0.74232036	0.42986566	0.13151117	0.25767961	0.57013434	0.12616844	244.64243	141.66846	43.341408	84.922043	187.89603	41.580635	2.098	-2.096	2.098	-2.096	0.1415634	0.15028626	0.74232036	0.42986566	0.13151117	0.25767961	0.57013434	0.12616844	244.64243	141.66846	43.341408	84.922043	187.89603	41.580635	0.1415634	0.15028626	18.781065	7.7091413	4.0655999	14.574134	5.9116359	3.0910501	3.5898738	45.719517	23.158484	8.931675	4	0	0	1	11	46.383339	0	0	5.6825762	198.8945	67.700981	0	1.8293999	29.010639	21.228584	47.724434	0	27.047791	55.625038	0	93.32888	0	84.523537	9.0012197	71.586647	30.909731	18.01075	14.371325	3.0551045	90.273773	18.104271	112.1773	88.07	0.92816138	329.56448	420.39349	1.854	4.4938736	-193.65765	-1241.9862	-5.5332298	-9.2190104	9.2190104	-1.17793	79.903732	36.047142	-7.5866609	28.033915	0.26089391	-4.5880818	-0.20080753	2.4011855	0.65937024	13.361406	35.620575	4.9980512	-193.88033	-1234.4991	-54.77417	-9.3532696	9.3532696	-1.07649	0.60248053	9049.8672	4.8159432	5.1743231	-177.51038	-1212.5653	-52.649479	-9.1943998	9.1943998	-1.20687	564.98376	301.76517	263.21863	429.16849	135.81529	633.10333	551.70624	38.546528	81.397057	0.53411293	0.46588704	0.75961202	0.24038795	1.120569	0.97649926	335.75058	1.2600844	0.041807536	4.2324195	1.3954772	0.86539823	309.65625
0	ON=C1c2ccccc2N=C1c1ccccc1	260	8	0.5	1	4	2.7871652	7.8952274	485	26	12	27	39.859715	1.4762857	10	2	0.068965517	12	29	2	3	0.10344828	15	0	9.0377932	7.6961522	5.3588543	4.4880338	0	222.24699	17	0	14	0	0	0	2	1	0	0	19	11.664926	9.2507124	8.3981781	6.4663267	0	0.56150466	5.2479277	90	1.7175207	1.1386701	-1.1386701	0.21659857	0.23305917	4.4170794	51.787575	6.6995511	0	10.324173	0	0	12.254904	98.03923	10.885262	0	5.6825762	11.166143	0	0.87137491	0.65336746	0.0797548	0.12862512	0.34663257	0.048870321	184.0836	138.02812	16.848719	27.172892	73.228378	10.324173	1.14	-1.137	1.14	-1.137	0.21666667	0.23306948	0.87137491	0.65336746	0.0797548	0.12862512	0.34663257	0.048870321	184.0836	138.02812	16.848719	27.172892	73.228378	10.324173	0.21666667	0.23306948	12.055402	5.3254437	2.2907231	7.874063	3.375355	1.4172159	1.5633974	34.309929	12.25207	6.6367626	3	0	0	1	11	16.567839	0	0	0	146.69353	20.098654	16.965525	2.9993	0	5.513495	25.604103	0	6.37115	36.18539	0	158.78867	0	2.7567475	6.8246799	0	36.18539	25.604103	6.37115	2.7567475	158.78867	5.513495	0	44.950001	0.72843504	211.2565	305.10202	2.957	1.7384548	-115.37674	-676.07135	100.64343	-8.8713999	8.8713999	-1.1594599	63.137104	23.32913	1.7948039	37.059692	0.0000383	-2.9667337	-0.12714484	2.8741345	1.1356502	0.001250777	35.264889	1.6974528	-115.54894	-673.68127	72.986588	-8.7576904	8.7576904	-1.1795599	0.17905824	2184.29	3.1349976	1.8469012	-105.25465	-658.22675	92.40818	-8.9835596	8.9835596	-1.33257	436.40207	242.21878	194.18329	379.87579	56.526268	276.12939	220.78639	48.035492	55.34301	0.55503583	0.44496417	0.87047201	0.12952796	0.63274086	0.50592428	236.76936	0.98653126	0.0000072	3.2237267	1.746075	0.008650744	225.28125
0	O=C(O)C1NC(C)(CO)C2Nc3ccccc3C2C1	260	8	0.5	1	4	2.7570767	8.2411976	616	34	6	37	57.633266	1.5576559	18	5	0.12820514	6	39	1	5	0.12820514	32	0	10.758341	8.4556656	6.5180678	4.6967587	0	262.30899	19	0	14	0	0	0	2	3	0	0	21	13.620955	9.2067423	9.0486603	5.6085548	0	0.51875818	5.3923173	106	1.8585738	1.875319	-1.875319	0.14759222	0.20964192	39.703213	47.954956	17.238026	0	20.648346	14.708499	0	41.912434	36.764713	0	0	0	13.840703	15.535081	0.73930299	0.43516043	0.11830478	0.26069704	0.5648396	0.14239225	183.57335	108.05293	29.375784	64.732628	140.25304	35.356846	1.875	-1.874	1.875	-1.874	0.14773333	0.20971185	0.73930299	0.43516043	0.11830478	0.26069704	0.5648396	0.14239225	183.57335	108.05293	29.375784	64.732628	140.25304	35.356846	0.14773333	0.20971185	13.959184	5.0800781	2.2755556	11.633225	4.1878057	1.8600001	2.5640888	41.248276	21.955727	7.0280933	4	0	0	5	12	0	0	0	5.6825762	148.32558	21.408051	46.383339	0.76179999	43.395977	25.756214	31.826153	46.311485	3.185575	0	4.4107962	70.572739	18.868406	36.082764	7.1261001	23.862217	25.385227	43.395977	15.560308	20.767498	89.441139	28.671722	33.326015	81.589996	0.75526178	248.30597	347.30872	0.59600002	2.9173148	-148.11237	-1004.5032	-90.596489	-8.2775497	8.2775497	0.47455001	71.646957	29.392895	1.7258803	34.789951	0.21379766	-4.7047882	0.97812206	5.7321653	1.8284587	0.5400247	33.064072	3.0147586	-148.53554	-993.25128	-76.069931	-8.3879299	8.3879299	0.22815	0.4347679	2544.8472	3.1147578	2.6604483	-136.24998	-983.56927	-98.079002	-8.20996	8.20996	0.33247	453.8988	285.95352	167.94528	324.10217	129.79663	536.16284	314.72946	118.00823	221.43338	0.62999398	0.37000602	0.71404064	0.28595939	1.1812388	0.69339126	276.22348	1.020968	0.16062735	2.542239	1.8547069	1.0188873	256.92188
0	Cl.N(CCc1ccccc1)CCc1ccccc1	260	12	1	0	0	3.3875155	7.8024049	668	18	12	38	48.982685	1.289018	20	6	0.15789473	12	38	0	6	0.15789473	26	0	11.326674	9.6019297	6.2355809	5.5284739	0	261.79599	18	0	16	1	0	0	1	0	0	0	18	11.761302	11.054195	8.4494896	7.4494896	0	0.50325835	5.1699252	78	0.0000000754	1.1871119	-1.1871119	0.12248185	0.26564774	34.123089	42.653858	16.592377	0	0	0	0	48.204357	122.54904	36.07946	0	0	0	0.13689101	0.9995442	0.68912029	0.000455788	0.000455788	0.31087971	0	300.20218	206.96974	0.13689101	0.13689101	93.369324	0	1.191	-1.1900001	1.191	-1.1900001	0.12174643	0.2647059	0.9995442	0.60127074	0.000455788	0.000455788	0.39872926	0	300.20218	180.5851	0.13689101	0.13689101	119.75397	0	0.12174643	0.2647059	16.055555	9.8684807	6.6666665	13.176654	7.9979467	5.3529859	5.8547878	44.77586	22.944139	8.1982594	1	0	0	1	17	0	0	0	0	275.88672	0	5.6825762	3.8633399	18.01075	0	0	36.879158	6.37115	37.736813	0	176.43184	0	52.501492	8.0126696	0	0	18.01075	6.37115	0	214.16866	36.879158	52.501492	12.03	0.6772688	300.33908	386.54666	4.7449999	1.1206949	-125.97084	-727.4115	13.26429	-9.3446703	9.3446703	0.45596999	37.722607	4.3789215	1.0019408	37.98682	0.003888659	-0.15204871	0.13286862	6.3793015	5.2194719	-11.159197	36.984882	1.0685204	-125.33883	-722.71942	30.88728	-9.2921495	9.2921495	0.20649	0.12346743	11567.481	6.6471872	1.1487924	-116.34795	-710.42078	18.65938	-9.3960505	9.3960505	0.31997001	652.18756	346.20691	300.60834	647.29724	4.8903484	412.33243	357.72394	45.598568	54.608501	0.5308395	0.46092314	0.99250162	0.007498377	0.6322298	0.54849857	334.61398	0.95469767	0.025380999	5.0611925	2.2597606	0.80631965	274.21875
0	[S+2]([O-])([O-])([O-])c1cc([N+](=O)[O-])ccc1C=Cc1ccc([N+](=O)[O-])cc1[S+2]([O-])([O-])[O-].[nH0+]1(C)ccccc1.[nH0+]1(C)ccccc1	260	13	0.76923078	3.3333333	3	3.4646931	9.4511509	2170	55	24	66	123.4602	1.870609	24	8	0.11940298	24	67	3	9	0.13432837	40	0	23.713131	15.392304	14.382896	7.0534182	0	616.62799	42	0	26	0	0	0	4	10	0	2	43	31.501425	18.192024	19.590261	10.249149	0	0.28107527	6.4262648	206	0.0000000165	4.7310171	-4.7310171	0.059337601	0.097348563	73.529427	97.780869	88.048729	66.983665	0	21.768305	0	49.019615	24.509808	23.025566	0	0	67.862099	96.049568	0.69489521	0.42799249	0.26933566	0.30510482	0.57200754	0.03576915	422.89767	260.46664	163.91167	185.67998	348.11099	21.768305	4.7319999	-4.7319999	4.7319999	-4.7319999	0.059382923	0.09742181	0.69489521	0.42799249	0.26933566	0.30510482	0.57200754	0.03576915	422.89767	260.46664	163.91167	185.67998	348.11099	21.768305	0.059382923	0.09742181	38.183884	18.222221	13.900646	30.125004	14.28857	10.853539	10.248648	79.983032	47.576969	15.407707	0	6	2	0	26	96.049568	96.049568	0	0	391.15823	104.28677	0	3.2221999	3.7981856	158.68629	16.193399	101.87002	6.37115	3.1014678	0	280.57565	35.286369	71.307869	14.68452	162.48448	0	104.97148	6.37115	5.513495	280.57565	35.286369	81.987778	201.82001	0.85740083	608.57764	719.18286	5.3860002	149.82187	-349.75491	-2696.2695	30.79812	-7.0907202	7.0907202	-5.1886902	86.049698	22.277132	-34.865921	54.161667	0.09168686	-171.1339	3.5431795	7.6070662	9.0558643	-1.6310345	89.027588	152.43527	-353.03882	-2655.2041	381.24573	-7.1585002	7.1585002	-5.43364	33.458267	59723.688	9.8415089	148.13585	-320.66113	-2629.1765	-0.87892997	-7.0715299	7.0715299	-5.4869399	1007.3727	632.06903	375.30371	687.28931	320.0834	2990.9504	1775.9373	256.76529	1215.0133	0.62744302	0.37255695	0.6822592	0.3177408	2.9690604	1.7629396	604.58466	1.223127	0.008668474	10.565166	2.3157051	0.98366594	504.14062
0	[S+2]([O-])([O-])(O)c1cc([N+](=O)[O-])cc(c1)C(=O)Nc1ccccc1.Nc1ccccc1	260	10	0.69999999	2.3333333	3	3.1678944	8.7436266	1107	37	18	46	83.621696	1.817863	17	7	0.14893617	18	47	2	7	0.14893617	27	0	15.743318	10.505553	9.5450678	5.8034182	0	415.42599	29	0	19	0	0	0	3	6	0	1	30	21.440947	12.656489	13.663722	8.4158163	0	0.37091795	5.9068904	142	0.0000000168	2.6709635	-2.6709635	0.11398275	0.12060733	25.654007	84.265671	41.005714	8.6190128	0	19.649082	4.1846013	49.019615	73.529427	0	0	32.016521	57.706848	6.7880106	0.70096034	0.54433268	0.23981647	0.29903963	0.45566735	0.059223168	282.09344	219.06042	96.511383	120.34507	183.37808	23.833683	2.6719999	-2.6700001	2.6719999	-2.6700001	0.11377245	0.12059925	0.70096034	0.54433268	0.23981647	0.29903963	0.45566735	0.059223168	282.09344	219.06042	96.511383	120.34507	183.37808	23.833683	0.11377245	0.12059925	25.262222	12.142772	8.9451799	19.190767	9.1275425	6.6717482	6.0401573	55.787479	27.274519	10.749384	4	0	0	3	16	45.583443	0	0	23.425066	215.93161	78.492012	16.008261	2.7969	55.827938	78.52684	8.583149	50.935009	27.047791	1.5507339	0	229.36139	0	8.2702427	10.77506	79.119522	22.930752	52.485741	3.185575	26.280993	262.25858	5.2587838	8.583149	155.31	0.83061892	402.43851	500.14029	3.098	5.2581544	-234.16559	-1591.1359	-67.467369	-8.6463699	8.6463699	-1.90676	69.313728	13.663259	-15.961597	40.459209	0.039576139	-12.743097	1.3970821	4.5925808	6.8664169	9.1620235	56.420807	3.5734074	-235.94365	-1566.2042	95.597504	-8.8440599	8.8440599	-2.3771501	1.151516	13373.059	5.6737285	4.129003	-214.38956	-1551.9908	-85.50621	-8.7062502	8.7062502	-1.8368599	694.97308	361.36771	333.60535	473.54782	221.42523	965.57452	890.72632	27.762346	74.848206	0.5199737	0.4800263	0.68139017	0.3186098	1.3893697	1.2816702	423.5592	1.154412	0.035714813	5.4473	1.7005736	1.0294505	359.85938
0	O=C1CCC2(C)c3ccc4cc(O)ccc4c3CCC12C	260.5	10	0.5	1	5	2.9452913	8.5070801	802	45	10	41	50.510448	1.2319621	20	3	0.06818182	11	44	1	3	0.06818182	32	0	12.570641	11.715178	7.7406621	7.3129311	0	280.367	21	0	19	0	0	0	0	2	0	0	24	14.828063	12.828063	9.9551439	8.8004436	0	0.49641782	5.5849624	126	1.6314588	1.181083	-1.181083	0.18399519	0.30464715	68.416718	29.78545	8.458519	0	10.324173	0	0	59.447906	74.260063	0	0	0	13.566921	7.7675405	0.88361967	0.56995177	0.07842765	0.11638036	0.43004823	0.03795271	240.36865	155.04243	21.334461	31.658634	116.98486	10.324173	1.1799999	-1.181	1.1799999	-1.181	0.1838983	0.30482641	0.88361967	0.56995177	0.07842765	0.11638036	0.43004823	0.03795271	240.36865	155.04243	21.334461	31.658634	116.98486	10.324173	0.1838983	0.30482641	14.583333	4.7468772	1.861534	11.402889	3.6625798	1.4216788	1.9887615	48.37986	22.82214	8.268713	2	0	0	1	17	13.566921	0	0	0	209.92751	16.917038	13.566921	4.1184702	25.385227	5.6876111	23.862217	0	6.37115	18.868406	0	93.361847	56.605217	71.895454	8.3633804	23.862217	25.385227	0	11.614578	5.1459289	163.68954	5.6876111	66.652031	37.299999	0.69628954	272.02728	402.65866	3.71	1.4409046	-145.22063	-1072.7374	-48.40361	-8.5062504	8.5062504	-0.45795	80.152122	14.254467	-0.85698998	49.975834	0.05219892	-3.1232939	0.012546606	9.1359901	0.030982899	6.7210879	50.832821	1.7871748	-145.53014	-1061.6381	-34.358269	-8.4866104	8.4866104	-0.57740998	0.19380309	3306.812	3.4343243	1.6182129	-136.47139	-1055.7177	-56.376308	-8.6073999	8.6073999	-0.55361998	481.94928	300.65009	181.29919	401.26828	80.680984	354.76709	214.11435	119.35088	140.65274	0.62382102	0.37617901	0.83259445	0.16740555	0.73610878	0.44426739	293.8157	0.98309708	0.12476077	3.0447791	1.6026195	1.0754613	285.1875
0	Brc1cc2c3c(oc2c(Br)c1)[c+]cc(C)c1cc(oc13)C.[Cl+3]([O-])([O-])([O-])[O-]	260.5	8	0.875	7	1	2.8357444	8.5868053	809	40	17	37	67.699387	1.8297131	11	2	0.051282052	20	39	0	2	0.051282052	19	0	17.398056	9.8867512	10.024832	5.3927345	0	506.53	26	2	17	1	0	0	0	6	0	0	28	19.223249	11.309036	12.041714	7.2540202	0	0.41210872	5.8073549	142	0.0000000163	2.0942423	-2.0942423	0.16235946	0.21920782	34.470142	15.048366	27.187349	29.171944	0	0	12.723906	117.88492	43.624847	14.74075	0	64.77565	0	5.0075121	0.77372718	0.67473888	0.19137792	0.22627281	0.32526109	0.034894872	282.12833	246.03368	69.783165	82.507072	118.60171	12.723906	2.0969999	-2.0929999	2.0969999	-2.0929999	0.16213639	0.21930243	0.77372718	0.67473888	0.19137792	0.22627281	0.32526109	0.034894872	282.12833	246.03368	69.783165	82.507072	118.60171	12.723906	0.16213639	0.21930243	20.727041	7.7879934	4.716269	20.372335	7.6492677	4.6299047	5.9935937	50.346722	23.949278	10.155833	4	0	2	0	15	64.77565	0	30.549246	0	237.3799	38.841591	0	6.4265399	0	0	100.00406	0	8.6343956	19.014692	0	116.55366	0	158.56021	9.6967001	119.01875	0	0	8.6343956	28.337732	88.215919	0	158.56021	94.559998	1.0843121	364.63538	467.1441	7.9109998	38.259201	-230.1813	-1452.5171	332.88184	-9.3438396	9.3438396	-4.0637999	49.618195	21.834915	-2.669028	25.21944	0.003025407	-106.54737	-2.1910825	4.7347322	21.832705	0.017163629	27.888468	41.231445	-229.26741	-1430.8671	369.5986	-8.6648102	8.6648102	-4.3864398	10.452573	9562.3604	4.344902	37.597828	-215.08606	-1450.2081	21.44516	-10.13629	10.13629	-4.1621599	627.04144	256.04465	370.9968	465.30707	161.73439	536.92566	776.49634	114.95215	239.57068	0.40833768	0.59166235	0.74206746	0.25793254	0.85628414	1.2383492	389.7442	1.4588866	0.01592949	4.1061778	2.1294782	0.51824921	347.20312
0	O=C(OC)C=1CC=2CC=3CC(=C(CC=3CC=2CC=1C(=O)OC)C(=O)OC)C(=O)OC	260.5	13	0.46153846	0.85714287	7	3.489233	9.5413284	2383	55	0	54	78.617332	1.4558765	24	12	0.21428572	0	56	8	12	0.21428572	48	0	17.508627	14.24264	9.5086269	6.2426405	0	416.42599	30	0	22	0	0	0	0	8	0	0	32	21.999271	15.170844	14.336468	7.5656462	0	0.37005648	6	156	1.7645739	2.5616107	-2.5616107	0.11332639	0.12296101	194.81467	51.184631	0	0	0	58.833996	0	17.402626	8.8341589	0	0	0	54.267685	10.015024	0.68859029	0.22895879	0.16259581	0.31140971	0.77104121	0.14881392	272.23608	90.519493	64.282707	123.11671	304.83331	58.833996	2.5599999	-2.562	2.5599999	-2.562	0.11328125	0.12295082	0.68859029	0.22895879	0.16259581	0.31140971	0.77104121	0.14881392	272.23608	90.519493	64.282707	123.11671	304.83331	58.833996	0.11328125	0.12295082	24.638672	10.744802	5.1679688	19.412958	8.3919363	4.0112748	5.4304099	61.13903	37.732967	10.701403	4	0	0	0	18	54.267685	0	0	0	255.153	68.849022	0	2.2462001	0	30.981857	139.44841	0	0	167.02007	0	0	113.21043	0	10.387	139.44841	0	0	25.4846	0	113.21043	30.981857	141.53548	105.2	0.78069562	395.35278	533.40375	1.278	0.25714198	-247.64525	-1871.6364	-292.36316	-9.3220997	9.3220997	-0.45787999	49.876362	11.867652	-4.9942126	45.516273	0.096869946	-14.87078	0.36742198	2.6738687	0.58293158	-10.645723	50.510487	0.22799341	-248.4807	-1853.2501	-286.13309	-9.8463697	9.8463697	-0.57779998	0.00272581	10284.677	4.9696569	0.24669415	-230.9576	-1843.4163	-289.47784	-9.3691702	9.3691702	-0.4122	702.85571	557.54437	135.07121	582.04956	120.80616	1427.3136	346.05246	422.47318	1081.2611	0.79325581	0.19217488	0.82812095	0.17187904	2.0307348	0.49235207	424.5965	1.0512075	0.030374076	4.6564531	2.3031259	0.81153411	396.14062
0	O=C1C(=C)C2CC(O)C3C1(C2O)C1OC(OC)C32C(O)CCC(C)(C)C2C1	260.60001	8	0.5	1	4	2.7541692	9.3055792	1344	71	0	57	77.519569	1.3599925	30	7	0.1147541	0	61	2	8	0.13114753	59	0	16.220722	13.654336	10.107167	8.0130911	0	378.465	27	0	21	0	0	0	0	6	0	0	31	19.516144	14.10193	12.644808	8.4035549	0	0.41972107	5.9541965	170	1.7690067	2.5420723	-2.5420723	0.082547605	0.15398391	97.509216	62.273575	0	19.613428	30.972517	0	0	37.013794	59.796623	0	0	0	13.566921	28.310133	0.79129559	0.39732131	0.11997224	0.20870441	0.60267872	0.088732176	276.20663	138.68747	41.877052	72.849571	210.36874	30.972517	2.5439999	-2.5420001	2.5439999	-2.5420001	0.082547173	0.1538159	0.79129559	0.39732131	0.11997224	0.20870441	0.60267872	0.088732176	276.20663	138.68747	41.877052	72.849571	210.36874	30.972517	0.082547173	0.1538159	18.992716	5.5727024	1.8488889	17.806242	5.2111311	1.7256285	3.436691	61.775791	37.586208	9.6124134	6	0	0	3	20	18.574432	0	0	0	244.49449	8.458519	40.700764	1.0281	76.155678	5.6876111	80.263092	0	13.232388	38.569443	0	0	75.473625	98.752823	9.5422401	45.861992	76.155678	13.232388	37.586674	0	75.473625	5.6876111	134.13669	96.220001	0.75754368	349.05621	499.59494	0.54799998	3.1556063	-217.71483	-1921.0668	-141.14044	-7.5732799	7.5732799	-1.93525	900.82721	530.84644	-0.72127324	178.99292	0.52577776	-8.3957949	4.5597405	135.23587	3.4563754	51.991623	179.44916	2.5093167	-218.19012	-1907.3734	50.957851	-4.2629099	4.2629099	-2.4319201	1.3566847	3788.791	3.1640072	2.9509213	-204.18204	-1904.2703	-128.8289	-7.5313501	7.5313501	-1.91564	543.17853	415.3855	127.79301	441.82587	101.35264	1056.7407	324.84985	287.59247	731.89081	0.76473111	0.23526892	0.81340826	0.18659177	1.9454759	0.59805357	367.71442	1.0604045	0.22772191	2.8598182	1.7881423	1.3647114	356.90625
0	O1C(N)=C(C#N)C(c2ccccc2)C=2CCCCC1=2	261	8	0.5	1	4	2.7510676	8.2464628	628	32	6	35	49.524906	1.4149973	16	3	0.081081077	6	37	2	3	0.081081077	28	1	10.725341	9.2925291	6.654346	5.7338157	0	252.317	19	0	16	0	0	0	2	1	0	0	21	13.242276	10.53517	9.3088617	7.2079082	0	0.51875818	5.3923173	100	1.811232	1.2694333	-1.2694333	0.10857928	0.2373073	38.388474	52.293495	30.187557	0	0	0	0	39.222332	61.274521	0	17.742489	0	6.6511192	2.503756	0.96312439	0.51314062	0.036875606	0.036875606	0.48685935	0	239.10887	127.39422	9.1548758	9.1548758	120.86953	0	1.27	-1.27	1.27	-1.27	0.10866142	0.23700787	0.96312439	0.51314062	0.036875606	0.036875606	0.48685935	0	239.10887	127.39422	9.1548758	9.1548758	120.86953	0	0.10866142	0.23700787	13.959184	6.1854935	2.7412255	10.272976	4.4677014	1.9511126	2.4156101	41.830688	19.407312	7.500196	1	0	0	1	14	17.742489	0	0	17.742489	171.41011	23.911806	0	3.3223841	32.897186	0	10.999887	47.661102	3.185575	16.429178	4.4107962	88.215919	75.473625	0	7.2588401	10.999887	31.059357	0	40.627296	32.897186	163.68954	0	0	59.040001	0.70107567	248.26375	359.89981	2.3640001	4.1923962	-130.17621	-887.85767	33.820148	-8.5642996	8.5642996	0.3132	30.537418	8.7993736	-2.2456951	32.863697	0.011724117	-3.5647209	-0.28888559	4.1973157	0.073483884	-15.045805	35.10939	3.8582144	-130.41451	-881.56592	27.014811	-9.0044098	9.0044098	-0.22940999	0.51049954	2350.6013	3.0522227	4.177176	-119.64004	-869.38043	35.696201	-8.8363104	8.8363104	-0.123	478.17313	320.06992	158.10323	462.09787	16.075262	406.48877	200.79111	161.96667	205.69768	0.66935986	0.33064014	0.96638191	0.033618081	0.85008705	0.41991296	284.64743	0.99349624	0.20679291	2.5452275	2.0079558	1.1574292	253.96875
0	O=C1NC(C)=C(C(=O)N)C(N1)c1ccccc1	261	7	0.42857143	0.75	4	2.6901865	7.9145288	480	26	6	30	49.326565	1.6442188	13	4	0.12903225	6	31	3	4	0.12903225	22	0	9.3579483	6.9641018	5.2236323	3.4880338	0	231.25499	17	0	12	0	0	0	3	2	0	0	18	12.413849	7.9996357	8.0922241	4.72718	0	0.54234898	5.1699252	86	2.0973713	1.8613429	-1.8613429	0.17245549	0.1966349	19.495708	30.946815	0	34.476051	12.949531	0	17.440542	20.956217	61.274521	0	0	13.566921	13.566921	6.9249015	0.72172135	0.50211751	0.14705966	0.27827865	0.49788249	0.131219	167.14931	116.28948	34.058743	64.448814	115.30865	30.390074	1.862	-1.86	1.862	-1.86	0.17239527	0.1967742	0.72172135	0.50211751	0.14705966	0.27827865	0.49788249	0.131219	167.14931	116.28948	34.058743	64.448814	115.30865	30.390074	0.17239527	0.1967742	13.432098	5.7600002	3.0625	9.7758627	4.1009769	2.142355	2.3582699	34.69231	16.787691	6.3559799	2	0	0	3	9	27.133842	0	0	29.107641	119.56755	37.089626	0	0.89529997	68.918686	10.088739	23.862217	0	3.185575	5.9423227	0	88.215919	3.9819686	57.188232	6.2855802	47.724434	0	36.0215	13.109866	32.897186	88.215919	10.088739	33.326015	84.220001	0.75759095	231.59813	305.25046	0.38499999	2.8598943	-129.08415	-788.5556	-28.178539	-9.2269297	9.2269297	0.11713	37.978718	5.9264388	-7.1274233	20.246233	0.024578508	-7.1392965	0.19289711	2.2867582	0.77584296	9.3018131	27.373655	2.5067992	-129.394	-785.25024	-34.91803	-9.4321499	9.4321499	-0.075029999	0.40445065	1874.0011	2.8466847	2.6488037	-116.9205	-768.31573	-42.2047	-9.1013899	9.1013899	-0.096780002	436.90796	269.67188	167.2361	346.57224	90.335732	502.12903	311.05914	102.43577	191.06989	0.61722809	0.38277191	0.79323852	0.20676146	1.1492786	0.71195579	251.15567	1.056185	0.21860659	2.5233541	1.6133729	1.1798038	218.95312
0	O=[N+]([O-])c1cccc(c1)C=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O	261	13	0.46153846	0.85714287	7	3.4501758	9.4427176	2149	52	12	43	73.97821	1.7204236	14	5	0.10869565	12	46	6	6	0.13043478	28	0	15.118	11.196153	8.5383186	5.7260675	0	390.35498	29	0	20	0	0	0	4	5	0	0	32	20.706377	13.137464	13.879918	8.0993195	0	0.38828552	6	158	1.4904897	2.5050642	-2.5050642	0.10937209	0.14304781	62.753193	61.991657	6.6995511	8.6190128	10.324173	32.598614	0	26.718348	61.274521	0	9.4210396	3.8753545	61.064888	7.7675405	0.6725347	0.48178387	0.20590812	0.32746527	0.51821613	0.12155714	237.47733	170.12169	72.707787	115.63057	182.98621	42.922787	2.5050001	-2.5039999	2.5050001	-2.5039999	0.10938124	0.14297125	0.6725347	0.48178387	0.20590812	0.32746527	0.51821613	0.12155714	237.47733	170.12169	72.707787	115.63057	182.98621	42.922787	0.10938124	0.14297125	22.203125	9.2403803	4.3452711	14.965703	6.1327162	2.8510604	3.1648417	52.945103	21.116898	10.1494	4	0	0	2	15	36.554882	0	0	9.4210396	189.0381	88.387283	13.566921	2.4096999	21.012543	20.359932	47.724434	76.320236	6.37115	55.931343	0	146.3889	17.643185	5.513495	10.60519	54.810047	16.663008	97.332779	12.7423	10.756924	141.14548	30.9175	32.897186	127.82	0.81785119	353.10788	477.29343	3.0810001	10.035928	-224.46303	-1634.5377	48.273392	-9.20994	9.20994	-1.15319	107.43523	28.691418	-2.2314799	55.259865	0.034450609	-11.767471	0.8579883	5.0612168	1.1345987	17.530298	57.491344	9.7154045	-224.96478	-1623.5194	19.39592	-9.1677399	9.1677399	-1.21778	1.6416769	7023.668	4.2418189	9.8205309	-203.68588	-1598.4053	0.60224998	-9.1074495	9.1074495	-1.2484	612.34894	348.2019	264.147	415.62424	196.72467	872.24579	661.42407	84.054924	210.82172	0.5686332	0.4313668	0.67873764	0.32126239	1.4244262	1.0801425	371.99426	1.160961	0.16565737	3.7839437	1.8841672	1.540104	336.23438
0	O=[N+]([O-])c1ccc([nH0]2[nH0]cc(c2)C(=O)O)c([N+](=O)[O-])c1	261	10	0.5	1	5	3.1039307	8.3561029	807	30	11	26	49.972603	1.9220232	6	5	0.18518518	11	27	3	5	0.18518518	13	0	9.6640606	5.3867512	5.11063	2.5653841	0	278.17999	20	0	10	0	0	0	4	6	0	0	21	14.861443	6.4222851	9.3967543	3.6161563	0	0.48464775	5.3923173	102	2.0111525	2.0494719	-2.0494719	0.14766753	0.15975635	29.00082	60.592358	6.6995511	0	10.324173	21.408051	6.6995511	12.254904	0	0	9.4210396	0	81.429016	7.7675405	0.48033434	0.45144078	0.3631826	0.51966566	0.54855925	0.15648307	117.96867	110.8725	89.196556	127.62833	134.7245	38.431774	2.05	-2.0480001	2.05	-2.0480001	0.14780487	0.15966797	0.48033434	0.45144078	0.3631826	0.51966566	0.54855925	0.15648307	117.96867	110.8725	89.196556	127.62833	134.7245	38.431774	0.14780487	0.15966797	16.371881	6.8400002	3.8144045	10.822851	4.4129415	2.4172626	2.3880305	30.812757	12.009242	6.1682386	3	0	0	2	8	9.4210396	0	0	0	98.289101	102.66925	27.133842	1.3868999	0	40.356274	0	127.25524	27.047791	0	0	90.115013	0	5.513495	6.3832102	38.033447	18.439579	127.25524	3.185575	8.2702427	87.358269	7.7454643	0	146.75999	0.95648164	245.597	290.83673	1.117	5.1713119	-177.9572	-988.16791	39.672291	-10.67167	10.67167	-2.4038401	53.790359	10.965364	-6.479301	29.3514	0.295387	-16.482241	2.3898451	3.3615642	0.83916354	7.4267998	35.8307	5.6126194	-178.46269	-984.49915	28.09638	-10.7653	10.7653	-2.42312	1.319079	3653.4141	3.6239858	5.6201353	-159.60953	-959.17847	-15.8778	-10.60955	10.60955	-2.5323701	439.51816	211.29655	228.22159	173.6731	265.84506	433.15796	467.39783	16.925034	34.239876	0.48074591	0.51925409	0.39514431	0.60485566	0.98552912	1.0634323	246.50908	1.2903906	0.010361513	3.1133258	1.6504461	0.31691015	215.57812
0	O=C([nH0]1c[nH0]c2c1[nH0]c[nH0]c2N)C=Cc1cc(OC)ccc1OC	261	12	0.5	1	6	3.4080503	8.8673897	1422	38	15	39	67.162796	1.722123	15	8	0.19512194	16	41	2	9	0.21951219	23	0	13.132401	9.5414515	7.0170913	3.1487174	0	325.328	24	0	16	0	0	0	5	3	0	0	26	17.104084	10.991199	11.634561	4.4494896	0	0.43739632	5.7004399	124	1.5223706	2.2918873	-2.2918873	0.11258795	0.15179271	64.458755	63.836285	86.132767	11.190562	0	12.949531	0	49.019615	0	0	0	17.047728	20.21804	5.0075121	0.83258754	0.27676189	0.1281549	0.16741247	0.72323811	0.039257564	274.638	91.2929	42.273281	55.222813	238.5679	12.949531	2.2909999	-2.2909999	2.2909999	-2.2909999	0.11261458	0.15189873	0.83258754	0.27676189	0.1281549	0.16741247	0.72323811	0.039257564	274.638	91.2929	42.273281	55.222813	238.5679	12.949531	0.11261458	0.15189873	18.781065	8.5895061	4.2332363	13.041241	5.8613286	2.8525548	3.1849585	46.067894	26.468105	8.8089256	4	0	0	1	10	30.614649	0	0	17.742489	202.14891	63.954758	0	1.7793	54.896965	57.514465	0	0	27.047791	70.767738	0	108.00324	17.643185	12.814776	8.8941898	23.862217	74.255455	0	13.672431	6.187367	137.04099	22.901968	70.767738	105.15	0.78016734	329.86081	416.99771	1.33006	6.5951033	-184.19012	-1207.9033	34.708881	-8.7542496	8.7542496	-0.78407001	79.314026	21.702658	-1.7310406	48.360172	0.030727277	-7.8680472	1.2471582	3.6109495	0.64785641	4.3623619	50.091213	6.6586881	-184.64896	-1201.7441	-8.5742197	-8.8235903	8.8235903	-0.64345998	0.95429993	6572.6895	4.4948049	6.6822481	-165.51297	-1178.0463	-5.78409	-8.8128796	8.8128796	-0.93689001	583.45465	443.77023	139.68443	480.37802	103.07664	1016.6776	320.01703	304.08582	696.66058	0.76059079	0.23940922	0.82333392	0.17666607	1.7425134	0.54848653	339.46991	1.0861237	0.00911333	4.4483891	2.1435323	0.42465994	299.53125
0	[Cl-].Oc1cc2CC[N+]Cc2cc1OC	261	7	1	0	0	2.5055313	7.1040564	232	19	6	28	46.083687	1.645846	14	3	0.10714286	6	28	0	3	0.10714286	22	0	8.8427267	6.276021	4.5142832	2.8618073	0	215.67999	14	0	10	1	0	0	1	2	0	0	14	9.2591486	6.8449349	6.3088617	3.6161563	0	0.59167278	4.8073549	66	0.0000000456	2.1244705	-2.1244705	0.16330722	0.47070551	44.438282	51.580799	30.109364	0	10.324173	0	17.238026	26.718348	0	0	0	0	0	51.43998	0.65925157	0.33710879	0.22186849	0.34074846	0.66289121	0.11887997	152.84679	78.158325	51.43998	79.002182	153.69064	27.562199	2.1259999	-2.1240001	2.1259999	-2.1240001	0.16321731	0.47080979	0.65925157	0.33710879	0.22186849	0.34074846	0.66289121	0.11887997	152.84679	78.158325	51.43998	79.002182	153.69064	27.562199	0.16321731	0.47080979	12.071428	5.1855955	2.5344	11.211292	4.7868567	2.3286445	3.8333464	31.819101	17.220898	5.8285456	1	1	1	1	8	0	41.168686	5.6825762	5.6825762	128.10001	19.420795	13.566921	-2.7093301	106.89735	0	0	18.439579	6.37115	54.252274	0	35.286369	0	28.926434	4.9064202	52.501492	54.395866	0	16.858006	0	72.594353	18.439579	35.383869	46.07	0.77895403	231.84897	276.88409	2.2420001	37.542316	-116.7082	-629.47266	6.1382699	-5.2666998	5.2666998	-1.9684	54.519154	10.184146	14.937531	43.082813	0.032132592	-123.99888	0.57515705	2.5996072	0.22863422	-1.9547056	28.145283	3.1480503	-116.38037	-609.49011	-83.712433	-8.9328403	8.9328403	-0.20847	15.76572	5780.7461	5.1771054	23.731752	-106.923	-625.08191	-42.280819	-7.7301698	7.7301698	-1.82333	509.57028	328.43695	181.13335	296.66653	212.90376	698.25696	384.72723	147.30359	313.52969	0.64453709	0.35546294	0.58218962	0.41781038	1.3702857	0.75500327	248.60274	1.1540439	0.025849454	3.5950465	1.4432964	0.57800317	186.89062
0	O=[N+]([O-])c1ccc(NN=CC=2CCCCC=2C=Cc2ccccc2)c([N+](=O)[O-])c1	261.5	16	0.5	1	8	3.7897983	9.4055033	2604	42	12	49	80.443558	1.6417052	20	7	0.13725491	12	51	5	9	0.17647059	34	0	15.653914	12.17928	9.2144995	7.3051829	0	392.41498	29	0	21	0	0	0	4	4	0	0	31	20.639618	14.070704	14.041714	9.6573982	0	0.3796615	5.9541965	144	1.4224318	2.0902798	-2.0902798	0.14198907	0.12358503	63.123909	67.230217	6.6995511	8.6190128	0	13.399102	0	53.685776	85.784325	0	3.8753545	9.4210396	67.862099	0	0.7611742	0.58105969	0.20353715	0.23882577	0.41894031	0.035288621	289.01816	220.6286	77.283134	90.682236	159.07179	13.399102	2.0899999	-2.0899999	2.0899999	-2.0899999	0.14210527	0.12344497	0.7611742	0.58105969	0.20353715	0.23882577	0.41894031	0.035288621	289.01816	220.6286	77.283134	90.682236	159.07179	13.399102	0.14210527	0.12344497	23.658689	12.142772	7.2772012	16.789566	8.5030947	5.0459499	4.9228716	57.903858	25.03614	10.812109	1	0	0	1	20	9.4210396	0	0	9.4210396	256.30011	87.960747	0	5.4847002	0	32.05946	17.214357	101.87002	3.185575	23.034157	0	158.78867	93.116806	8.2702427	11.28355	14.171232	16.663008	101.87002	9.5567245	26.158472	234.26228	17.643185	17.214357	116.03	0.76832938	379.70038	510.73798	5.7979999	8.6197538	-219.6395	-1581.7236	110.81278	-8.7553902	8.7553902	-1.67217	80.52018	16.321472	-8.969635	61.774719	0.039789345	-11.277213	2.205441	6.8442378	2.5481327	-6.6654758	70.744354	7.8751135	-220.0854	-1575.6537	133.98347	-9.0664501	9.0664501	-1.5463901	1.1186742	10695.349	5.2206511	8.4928064	-199.99843	-1550.3156	86.925003	-8.8375902	8.8375902	-1.71504	675.18329	365.45316	309.73013	509.20251	165.98076	763.79706	647.33594	55.723022	116.46112	0.54126513	0.4587349	0.75416934	0.24583067	1.1312441	0.95875591	405.49533	1.0570101	0.021070058	4.510488	2.5511029	0.6547212	371.25
0	s1c2sc(c(N)c2c(N)c1C#N)C(=O)OCC	261.5	10	0.5	1	5	2.9361539	7.8704925	507	27	8	26	51.707939	1.9887669	9	7	0.25925925	9	27	1	7	0.25925925	16	1	10.575007	5.7071066	6.4044771	2.4571068	0	267.33301	17	0	10	0	0	0	3	2	0	2	18	12.576985	6.4556656	8.0957537	3.115355	0	0.54234898	5.1699252	88	2.0352938	1.5292151	-1.5292151	0.18601763	0.20425619	34.564465	43.78157	34.476051	39.521236	0	14.708499	0	20.956217	0	6.1606631	17.742489	0	13.566921	15.805995	0.81730491	0.3076551	0.12173581	0.18269506	0.6923449	0.060959253	197.2027	74.232285	29.372915	44.081413	167.05182	14.708499	1.528	-1.529	1.528	-1.529	0.18586387	0.20405494	0.81730491	0.3076551	0.12173581	0.18269506	0.6923449	0.060959253	197.2027	74.232285	29.372915	44.081413	167.05182	14.708499	0.18586387	0.20405494	13.432098	5.3254437	2.2907231	11.418531	4.4779372	1.9094714	3.0077333	34.305138	16.612864	6.8851891	2	0	0	2	9	31.30941	0	0	35.484978	128.02608	30.611359	0	2.1755841	65.794373	7.7454643	10.999887	68.587364	26.57902	0	0	2.5729644	0	101.39488	6.9198298	34.862103	31.059357	0	19.318548	8.0864592	65.794373	28.671722	95.881393	102.13	0.89218003	241.2841	299.6402	1.202	3.3881619	-132.45868	-750.56506	-20.81731	-8.0447197	8.0447197	-0.95344001	23.561182	17.128664	-2.545198	8.2606106	0.001743194	0.84534246	-3.1475594	3.4529138	0.48362759	-2.1351893	10.805808	4.0219111	-135.65443	-750.05286	-13.56882	-9.0174704	9.0174704	-1.30321	0.43363997	2982.0498	3.3398824	4.6787314	-120.04132	-726.3501	5.27635	-8.6592903	8.6592903	-1.49058	449.28415	321.79385	127.49032	388.37711	60.907043	491.70099	194.93269	194.30353	296.76828	0.71623677	0.28376323	0.86443537	0.13556464	1.0944098	0.43387395	252.77686	1.1648496	0.010503355	3.4003193	1.4535911	0.34848472	229.5
0	Clc1c(Cl)c(Cl)c2C(=O)c3c([N+](=O)[O-])c(C)ccc3C(=O)c2c1Cl	262	9	0.44444445	0.80000001	5	2.9273176	8.9335794	1113	52	12	29	54.668449	1.885119	5	2	0.064516127	12	31	3	2	0.064516127	16	0	14.770481	8.1547003	7.9254737	4.6606836	0	405.01999	24	0	15	4	0	0	1	4	0	0	26	17.919767	9.3424168	11.179316	6.22718	0	0.43739632	5.7004399	134	2.004936	1.5473973	-1.5473973	0.18445309	0.18518761	17.213238	35.054871	2.2085397	8.458519	8.458519	6.6995511	0	31.002581	130.58269	0	0	0	61.064888	0	0.74655151	0.74033266	0.20304649	0.25344849	0.25966734	0.050402004	224.52045	222.65016	61.064888	76.222961	78.093239	15.158071	1.546	-1.546	1.546	-1.546	0.18434671	0.18564036	0.74655151	0.74033266	0.20304649	0.25344849	0.25966734	0.050402004	224.52045	222.65016	61.064888	76.222961	78.093239	15.158071	0.18434671	0.18564036	18.781065	6.6222486	2.7315238	17.193857	6.038281	2.4834626	4.3258891	42.761967	10.318035	8.9321995	2	0	0	0	17	27.133842	0	0	0	212.50294	57.547638	0	5.3974199	0	18.460838	0	50.935009	63.652306	0	0	49.288795	0	192.67734	9.2540398	54.810047	0	50.935009	15.927875	16.759174	35.286369	11.375222	189.92059	79.959999	1.0297501	300.74341	393.3187	5.5510001	4.7519832	-215.43019	-1322.9672	-9.6852198	-10.12365	10.12365	-1.9866101	86.089241	8.7425575	-3.4165459	54.299847	0.31038311	-6.5484824	3.2092431	4.8979735	0.31174701	14.629237	57.716393	5.407701	-212.33278	-1307.7208	-5.9756298	-10.60477	10.60477	-2.1435699	1.199528	5546.9233	3.7007339	4.5665913	-193.14162	-1293.1554	-38.575649	-9.53473	9.53473	-1.92633	512.53101	148.03613	364.49484	405.18268	107.3483	228.86386	563.50903	216.45872	334.64517	0.28883353	0.7111665	0.79055256	0.20944743	0.44653663	1.0994633	316.82669	1.3873518	0.028259039	3.2000268	1.7718782	0.53793806	291.9375
0	O=C(OC)C1Cc2c(CC1C(=O)OC)c1CC(C(=O)OC)C(Cc1c1CC(C(=O)OC)C(Cc21)C(=O)OC)C(=O)OC	262	13	0.38461539	0.625	8	3.5132463	10.567812	5253	84	6	78	113.91781	1.4604846	36	18	0.22222222	6	81	6	18	0.22222222	69	0	24.605722	19.706743	13.70184	8.8028612	1	588.60596	42	0	30	0	0	0	0	12	0	0	45	30.877586	20.634945	20.055212	9.8989792	0	0.29071587	6.4918532	222	1.7887518	3.8229251	-3.8229251	0.069606677	0.083258323	226.76289	76.776947	0	0	0	88.250992	0	65.459114	0	0	0	0	81.401527	15.022536	0.66645527	0.29237995	0.17415313	0.33354473	0.70762002	0.15939161	368.99896	161.88318	96.424065	184.67506	391.79083	88.250992	3.822	-3.8280001	3.822	-3.8280001	0.069597073	0.083072104	0.66645527	0.29237995	0.17415313	0.33354473	0.70762002	0.15939161	368.99896	161.88318	96.424065	184.67506	391.79083	88.250992	0.069597073	0.083072104	34.865185	15.059688	6.7708335	28.734676	12.350287	5.5335655	8.4495602	86.428551	56.599453	14.794736	6	0	0	0	24	81.401527	0	0	0	335.30402	103.27353	0	0.71741998	0	46.472786	209.17262	0	45.578228	325.51364	0	0	0	0	14.1702	209.17262	0	26.464777	19.113449	0	113.21043	46.472786	212.30321	157.8	0.79058105	553.67401	744.52325	0.68199998	2.1459868	-354.93317	-3493.9155	-516.44696	-9.2961702	9.2961702	0.01218	94.111473	18.947346	-14.15695	69.583801	0.6535933	-5.1533828	0.80710691	10.477113	1.1354785	-6.3574858	83.740746	1.2027427	-356.11557	-3431.9182	-450.49677	-9.6313801	9.6313801	-0.50181001	0.3160798	13014.322	4.7021713	2.2306578	-331.09985	-3446.0557	-486.12701	-9.3712101	9.3712101	-0.072269998	875.43475	722.08673	153.34802	722.14508	153.28969	2759.8154	587.01624	568.73871	2172.7991	0.82483214	0.17516786	0.82489878	0.17510122	3.1525085	0.67054254	583.27362	1.0994595	0.26376656	3.3693919	3.35215	1.7304593	535.35938
0	Sc1[nH0][nH0]c([nH0]1N=Cc1ccc(OC)cc1)CC[nH0]1c2ccccc2[nH0]c1C	262	16	0.5	1	8	3.7214246	9.2992344	2296	42	20	48	79.691299	1.6602354	20	9	0.17647059	21	51	1	10	0.19607843	29	0	16.543537	12.110366	9.3374195	5.290946	1	392.487	28	0	20	0	0	0	6	1	0	1	31	19.509861	13.819627	13.652199	7.1766701	0	0.39893496	5.9541965	148	1.2467216	1.9886675	-1.9886675	0.10514454	0.17494726	76.749001	89.78817	18.971661	11.190562	13.166624	0	0	69.97583	49.019615	45.205067	9.4210396	5.6825762	0	2.503756	0.94548279	0.46418178	0.020900888	0.05451718	0.53581822	0.033616293	370.32095	181.80789	8.1863317	21.352957	209.86601	13.166624	1.989	-1.99	1.989	-1.99	0.10507793	0.17487437	0.94548279	0.46418178	0.020900888	0.05451718	0.53581822	0.033616293	370.32095	181.80789	8.1863317	21.352957	209.86601	13.166624	0.10507793	0.17487437	21.240376	9.8712816	5.0237813	15.735842	7.2257781	3.6460595	4.0608463	58.83786	32.660141	11.204719	4	0	0	0	15	33.945694	0	0	0	281.5354	59.909126	0	3.39679	10.999887	53.787209	17.214357	0	7.8414154	117.71547	0	145.43375	0	57.009022	11.164	0	81.450104	0.69307917	13.084844	4.2882738	178.45346	0	132.03136	108.92	0.76143515	391.67389	515.45691	4.4400001	9.396431	-198.91589	-1543.3461	176.60295	-8.6079597	8.6079597	-1.00205	64.868988	14.769428	-1.7948338	41.895439	0.14713073	-1.5312387	0.7386409	3.7262037	0.21352671	3.5921485	43.690273	9.6800795	-200.83096	-1538.4795	117.13997	-8.5636797	8.5636797	-1.09038	0.75804478	7859.6343	4.4749537	10.099595	-178.98007	-1506.101	124.78118	-8.57201	8.57201	-1.33577	656.6781	395.56445	261.11365	625.20276	31.475288	786.77771	519.61615	134.45081	267.16156	0.60237193	0.39762807	0.95206892	0.047931079	1.1981177	0.79127985	416.75436	1.0620314	0.1083869	4.3379502	1.8628157	1.4281472	369.5625
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccc(N(C)C)cc1	262	14	0.5	1	7	3.5285218	9.4278488	2209	52	12	49	77.819839	1.5881599	20	7	0.13461539	12	52	5	8	0.15384616	35	0	16.301504	13.196153	9.0675974	5.7260675	0	388.427	29	0	22	0	0	0	4	3	0	0	32	20.706377	15.137464	13.879918	8.0993195	0	0.38828552	6	158	1.4534501	2.3752248	-2.3752248	0.1153508	0.15086737	70.535255	57.963623	6.6995511	8.6190128	10.324173	25.899061	0	97.705536	61.274521	0	9.4210396	3.8753545	27.133842	7.7675405	0.80631101	0.53504115	0.10014174	0.19368902	0.46495888	0.09354727	312.21854	207.17783	38.776737	74.999969	180.04068	36.223236	2.3699999	-2.3729999	2.3699999	-2.3729999	0.11561181	0.15086389	0.80631101	0.53504115	0.10014174	0.19368902	0.46495888	0.09354727	312.21854	207.17783	38.776737	74.999969	180.04068	36.223236	0.11561181	0.15086389	22.203125	9.2403803	4.3452711	15.588825	6.398931	2.9785914	3.4397178	58.861858	28.400141	10.863002	4	0	0	2	16	36.554882	0	0	9.4210396	252.80899	54.456234	13.566921	2.5675001	24.136856	13.274315	47.724434	25.385227	6.37115	121.72572	0	146.3889	17.643185	5.513495	11.37245	47.724434	16.663008	49.522083	12.7423	10.756924	141.14548	30.9175	98.691559	85.239998	0.74675578	387.21851	520.15265	3.0239999	5.9162021	-211.48941	-1634.3013	52.956829	-7.9619198	7.9619198	-0.91657001	119.4436	33.543182	-0.54236025	61.639973	0.054130882	-7.7265973	0.89104444	5.248898	0.74097347	18.066368	62.182331	5.4848418	-211.95995	-1620.8107	14.94222	-8.2726002	8.2726002	-0.94441998	0.97100252	7740.4595	4.464046	5.9436831	-192.63361	-1598.6829	7.6754498	-8.2737598	8.2737598	-1.01914	645.91583	401.77887	244.13698	539.68573	106.23013	952.21594	579.33704	157.64191	372.87891	0.62202978	0.37797025	0.83553565	0.16446434	1.4742105	0.89692342	397.63947	1.0558668	0.10773137	4.5579052	1.7714828	1.4960165	367.875
0	Ic1ccc(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)cc1	262	14	0.5	1	7	3.4946849	9.3273373	2018	49	12	42	76.099213	1.811886	14	5	0.11111111	12	45	5	6	0.13333334	28	0	16.759615	10.618802	9.3371582	5.1487174	0	487.25699	28	0	19	0	0	1	5	3	0	0	31	19.836134	12.430357	13.469234	7.2828231	0	0.39893496	5.9541965	152	1.4370837	2.4070487	-2.4070487	0.12196575	0.14887246	47.983032	51.489697	6.6995511	23.937576	10.324173	25.899061	0	108.26453	36.764713	0	22.717434	3.8753545	27.133842	7.7675405	0.7988503	0.55389518	0.10399909	0.20114969	0.44610485	0.097150601	297.85654	206.52342	38.776737	74.999969	166.3331	36.223236	2.4070001	-2.405	2.4070001	-2.405	0.12214375	0.14885655	0.7988503	0.55389518	0.10399909	0.20114969	0.44610485	0.097150601	297.85654	206.52342	38.776737	74.999969	166.3331	36.223236	0.12214375	0.14885655	21.240376	9.0133333	4.2579994	16.648066	6.9966836	3.2826512	4.1600447	56.031101	24.110897	11.104338	5	0	0	3	13	45.975922	0	0	18.842079	214.81461	61.155785	13.566921	2.7618999	21.012543	33.919292	47.724434	25.385227	3.185575	69.408775	0	148.04854	0	62.295502	11.59952	47.724434	33.326015	46.39777	6.37115	30.304794	141.14548	16.031063	89.679199	106.39	0.9896428	372.85651	492.35641	3.602	5.7705173	-215.27234	-1553.8615	85.87896	-8.6365404	8.6365404	-1.00749	104.86296	29.053768	1.302779	55.988525	0.048117805	-7.657238	0.63729656	4.7308927	1.0060945	14.404357	54.685745	5.4289508	-215.40012	-1546.212	40.608719	-8.8620996	8.8620996	-1.07095	0.76130003	11382.265	4.8332062	5.4216413	-192.71741	-1513.377	55.56889	-8.57973	8.57973	-1.0655299	638.19891	316.83008	321.36887	525.06586	113.13305	762.60999	772.89209	4.5387897	10.282129	0.49644408	0.50355595	0.82273072	0.17726927	1.1949408	1.2110521	389.22977	1.3881966	0.14827864	3.5919662	2.2246678	1.3831571	351
0	N1=CC=NC(C1)c1ccc(cc1)C1N=CC=NC1	262	11	0.45454547	0.83333331	6	3.191179	8.0004902	657	25	6	32	45.394062	1.4185644	14	2	0.05882353	6	34	4	2	0.05882353	24	0	9.9765711	8.1877165	6.0635295	3.8818808	0	238.29399	18	0	14	0	0	0	4	0	0	0	20	12.208896	9.3804693	8.9326534	5.1161566	0	0.53921634	5.321928	92	1.4554269	1.4033161	-1.4033161	0.067775868	0.20496745	66.983665	92.391975	0	0	0	0	0	4.4170794	49.019615	0	0	0	22.730305	0	0.90349811	0.32336819	0.096501864	0.096501864	0.67663181	0	212.81233	76.167	22.730305	22.730305	159.37564	0	1.402	-1.402	1.402	-1.402	0.067760341	0.20542082	0.90349811	0.32336819	0.096501864	0.096501864	0.67663181	0	212.81233	76.167	22.730305	22.730305	159.37564	0	0.067760341	0.20542082	13.005	6.43787	3.3217993	9.0352964	4.3673625	2.213855	2.1922452	38.375103	20.584898	7.046206	4	0	0	0	14	22.730305	0	0	0	202.8472	0	0	2.2702	0	0	68.85743	36.879158	6.37115	67.14212	0	70.572739	7.9639373	0	7.5847998	0	67.14212	0	14.335087	0	70.572739	36.879158	68.85743	49.439999	0.71277463	235.54263	334.31885	1.012	0.70024353	-121.86101	-757.6015	124.28767	-9.3740997	9.3740997	-0.10994	60.020351	13.524429	4.629293	43.385212	0.044236805	0.1452456	0.66353941	4.9332581	4.2128444	-2.5303206	38.755917	1.0126979	-122.01798	-752.18384	118.27325	-9.2995396	9.2995396	-0.28920999	0.076645017	3494.707	3.8295596	0.60412419	-109.3233	-736.6106	106.42864	-9.5023403	9.5023403	-0.43516999	469.9158	349.37131	120.54449	413.23077	56.685043	489.81857	169.00337	228.82683	320.81522	0.74347639	0.25652358	0.87937194	0.12062808	1.042354	0.35964605	264.12738	1.0032772	0.031627838	3.7608376	1.3128712	0.66883552	237.51562
0	N#Cc1c(C)c(C)c(C#N)c2ccccc12	262.5	7	0.42857143	0.75	4	2.5100949	7.7517185	384	29	10	26	33.689182	1.2957377	10	4	0.14814815	11	27	0	4	0.14814815	14	2	9.2038279	8.3094015	5.0245638	4.5773501	0	206.248	16	0	14	0	0	0	2	0	0	0	17	11.706742	9.7067423	7.7019072	6.2876935	0	0.56510133	5.0874629	82	2.2294428	0.74253476	-0.74253476	0.13472287	0.25701338	30.009396	21.478622	40.59901	0	0	0	0	41.912434	49.019615	0	35.484978	0	0	0	1	0.5785569	0	0	0.4214431	0	218.50406	126.41703	0	0	92.087029	0	0.74400002	-0.74199998	0.74400002	-0.74199998	0.13440861	0.2574124	1	0.5785569	0	0	0.4214431	0	218.50406	126.41703	0	0	92.087029	0	0.13440861	0.2574124	12.456747	5.1041665	2.0799999	7.7166314	3.0484786	1.2083824	1.4702491	33.507931	12.25207	6.4564605	2	0	0	0	14	35.484978	0	0	0	175.90112	0	0	3.2000079	0	0	0	95.322205	12.7423	0	0	75.718666	0	66.652031	6.2852001	0	62.118713	0	45.945793	5.1459289	70.572739	0	66.652031	47.580002	0.68610799	218.50406	300.60571	3.0339999	0.37801322	-101.57011	-601.52344	93.889481	-9.2075596	9.2075596	-1.3798	50.565884	1.7989475	0.96681529	42.007214	0.0000471	-1.1178104	-0.19577397	7.1430721	0.40812024	-0.18762448	41.040398	0.23451653	-101.60446	-597.77893	98.745277	-9.1942997	9.1942997	-1.47253	0.051663078	1642.7515	2.8222213	0.34559658	-92.582932	-586.21155	99.157753	-9.3375702	9.3375702	-1.55063	413.09924	206.58557	206.51366	413.09924	0	153.69968	153.23314	0.071923777	0.46653861	0.50008708	0.49991295	1	0	0.37206477	0.37093541	229.93643	0.95299053	0.019244574	2.5249708	1.9316343	0.35027608	216.42188
0	O=C1N(N=C(C1)c1cccc(c1)C1=NN(c2ccccc2)C(=O)C1)c1ccccc1	263	16	0.5	1	8	3.7258737	9.5030279	2641	47	18	48	72.980453	1.520426	18	4	0.07692308	18	52	4	4	0.07692308	30	0	16.102468	13.497117	9.7068367	7.5569482	0	394.43399	30	0	24	0	0	0	4	2	0	0	34	20.501425	15.93251	14.686673	10.565646	0	0.38632196	6.0874629	164	1.1643473	1.9939939	-1.9939939	0.12728041	0.13562801	17.061544	103.91624	0	0	0	25.899061	0	65.691597	110.29414	0	18.842079	0	27.133842	0	0.85621649	0.60178548	0.073565647	0.14378354	0.39821452	0.070217893	315.8056	221.96165	27.133842	53.032902	146.87685	25.899061	1.997	-1.995	1.997	-1.995	0.12719078	0.13533835	0.85621649	0.60178548	0.073565647	0.14378354	0.39821452	0.070217893	315.8056	221.96165	27.133842	53.032902	146.87685	25.899061	0.12719078	0.13533835	21.82526	9.8680553	4.8595042	14.837092	6.61133	3.222204	3.2697637	60.246273	25.553726	11.417723	4	0	0	0	18	45.975922	0	0	0	257.353	52.697266	0	3.9686	6.0035834	16.031063	47.724434	0	6.37115	33.326015	0	247.00458	37.736813	5.513495	11.6606	47.724434	33.326015	6.0035834	6.37115	5.513495	284.74139	16.031063	0	65.339996	0.7399655	368.8385	533.04376	4.7150002	2.5604448	-207.4498	-1557.3873	136.27843	-8.6263103	8.6263103	-0.98394001	93.119797	24.383938	-3.1112902	58.419952	0.000186676	-3.7347376	1.1991354	5.4147239	0.18495464	3.7018597	61.531242	2.3558111	-207.8091	-1550.3938	78.597389	-8.6311197	8.6311197	-0.91684002	0.36096346	10530.244	5.166924	2.4559784	-188.78294	-1522.9998	87.878792	-8.6703701	8.6703701	-1.15272	673.99835	359.10419	314.89417	588.71252	85.285866	717.1311	628.21387	44.21003	88.917221	0.53279686	0.46720317	0.8734628	0.12653719	1.0639952	0.93207031	404.69507	1.008581	0.002766643	5.0298777	2.2525082	0.26456594	391.07812
0	Clc1ccc(C=C(c2sc3ccccc3[nH0]2)C(=O)N)c(Cl)c1	263.5	11	0.45454547	0.83333331	6	3.2146344	8.633193	1055	33	15	32	58.78072	1.8368975	10	4	0.11764706	16	34	2	5	0.14705883	16	0	13.544146	8.6188021	7.9413857	4.6427345	0	349.241	22	0	16	2	0	0	2	1	0	1	24	15.68987	10.275657	10.541714	6.5993195	0	0.46637034	5.5849624	116	1.6145319	1.4928522	-1.4928522	0.16790949	0.24505259	17.715105	43.031178	0	36.998642	0	12.949531	0	55.412758	108.18351	0	0	0	19.249496	6.6511192	0.87058204	0.63125366	0.086280361	0.12941794	0.36874634	0.043137591	261.34119	189.49689	25.900616	38.850147	110.69446	12.949531	1.492	-1.494	1.492	-1.494	0.16823056	0.24497992	0.87058204	0.63125366	0.086280361	0.12941794	0.36874634	0.043137591	261.34119	189.49689	25.900616	38.850147	110.69446	12.949531	0.16823056	0.24497992	16.84375	7.2664361	3.9256198	14.245333	6.093483	3.2717161	3.9456224	45.089931	15.67007	9.2550192	2	0	0	1	16	19.249496	0	0	17.742489	223.03365	28.324696	0	4.6816001	32.897186	22.044313	23.862217	0	4.115149	0	0	136.57901	17.643185	109.57497	9.38274	23.862217	16.78553	0	4.115149	45.973904	123.50229	22.901968	109.57497	55.98	0.8701449	300.19135	401.35959	4.7119999	2.3769538	-167.42224	-1040.1759	49.334641	-8.9922705	8.9922705	-0.99993002	58.607765	7.3765316	-2.8775907	32.899956	0.023858385	-4.2346182	-0.25485775	3.6455646	0.27816167	14.916711	35.777546	2.1702905	-167.3775	-1033.5366	33.00423	-9.19279	9.19279	-1.1169699	0.37436843	5911.21	4.1141071	2.7037027	-151.14708	-1013.0447	51.203991	-9.24333	9.24333	-1.20024	548.0896	254.32338	293.76624	502.24603	45.843571	379.45047	438.88678	39.442871	59.436295	0.46401787	0.53598213	0.91635752	0.083642475	0.69231462	0.80075729	326.4328	1.1742277	0.066797748	3.9347036	1.3918325	1.0169344	297.42188
0	[Cl+3]([O-])([O-])([O-])[O-].o1c(ccc1c1cc2[nH0+](c3ccccc3C2(C)C)c(c1)c1ccccc1)c1ccc(OCC)cc1	263.5	16	0.9375	15	1	3.7413335	9.98388	3718	63	29	68	103.83176	1.5269376	28	8	0.11111111	29	72	0	8	0.11111111	43	0	23.052658	19.022062	14.0054	10.581892	0	558.02997	40	0	32	1	0	0	1	6	0	0	44	28.492989	22.001425	19.058012	14.333266	0	0.30726835	6.4594316	218	0.0000000277	2.7259274	-2.7259274	0.081294268	0.16685528	83.987343	104.45215	16.917038	0	20.098654	0	0	154.28226	73.529427	14.74075	0	64.77565	0	5.0075121	0.83286846	0.58077532	0.12975894	0.16713157	0.41922471	0.037372626	447.90897	312.3356	69.783165	89.881821	225.45518	20.098654	2.7249999	-2.7260001	2.7249999	-2.7260001	0.081467889	0.16691123	0.83286846	0.58077532	0.12975894	0.16713157	0.41922471	0.037372626	447.90897	312.3356	69.783165	89.881821	225.45518	20.098654	0.081467889	0.16691123	31.425619	13.32923	7.3948789	23.971159	10.09241	5.5702834	6.0481691	83.082207	41.933796	15.351933	4	0	2	0	27	64.77565	0	14.74075	0	402.60315	50.481724	0	7.1201	12.898981	0	100.00406	20.926258	5.9423227	9.5073462	0	325.90201	0	105.22147	14.2591	111.4105	10.999887	0	11.185751	25.967861	299.93414	20.926258	99.978043	94.529999	0.76410311	537.79077	730.30719	10.963	67.113762	-301.9314	-2487.9946	362.8511	-8.6082602	8.6082602	-3.65482	123.77375	30.855453	2.2620251	76.387978	0.02442902	-95.596809	0.1792566	8.3425484	2.9692874	7.984087	74.125954	66.810814	-301.65689	-2477.1421	413.85349	-8.17659	8.17659	-3.73857	16.915449	29827.008	7.3109879	69.345245	-279.89633	-2469.467	40.132561	-9.2026997	9.2026997	-3.94083	921.31366	492.45615	428.85751	759.22717	162.08646	1341.943	1169.0656	63.598629	172.8774	0.5345152	0.4654848	0.82407027	0.17592973	1.4565539	1.2689116	576.22424	1.0573443	0.01868342	6.3254714	2.3717542	0.86461169	527.76562
0	Clc1cccc(Cl)c1C=1C(=O)N=CN2N=C(Sc3ccccc3)C=CC2=1	263.5	13	0.46153846	0.85714287	7	3.4337387	9.1010122	1668	44	12	37	67.230515	1.817041	11	3	0.075000003	12	40	5	3	0.075000003	23	0	15.593274	10.350853	9.2653646	5.3153839	0	400.289	26	0	19	2	0	0	3	1	0	1	29	18.095648	12.396976	12.63103	7.6161566	0	0.42228913	5.8579812	140	1.4121197	1.5561957	-1.5561957	0.18086633	0.17036006	6.3931408	60.601444	34.177925	0	0	12.949531	0	73.529427	127.94413	0	15.103616	0	13.566921	0	0.92297685	0.66850632	0.039408237	0.077023119	0.33149368	0.037614886	317.74966	230.14409	13.566921	26.516451	114.12204	12.949531	1.556	-1.558	1.556	-1.558	0.18059126	0.17008986	0.92297685	0.66850632	0.039408237	0.077023119	0.33149368	0.037614886	317.74966	230.14409	13.566921	26.516451	114.12204	12.949531	0.18059126	0.17008986	19.322235	8.56633	4.2244897	15.610316	6.8579469	3.3600245	4.1174893	52.136723	19.403276	10.601929	3	0	0	0	19	28.670536	0	0	0	279.44116	28.324696	0	5.0752001	0	9.3824816	40.647747	0	3.185575	37.75602	0	186.61864	0	110.51683	10.8275	23.862217	36.450329	1.5507339	5.9423227	10.186788	176.43184	6.3806901	127.30236	45.029999	0.85766274	344.26614	466.72073	7.079	6.5838351	-193.53973	-1348.1136	126.73087	-8.9349298	8.9349298	-1.20392	79.264496	9.5622358	-1.9435711	50.513191	0.004184274	-2.8185728	0.96190059	4.6140671	0.90794259	13.608915	52.45676	6.5152712	-193.53467	-1337.7234	82.909691	-9.1427898	9.1427898	-1.24875	0.77185726	6361.3276	3.9864569	5.931201	-174.18701	-1314.1279	107.70882	-9.0498695	9.0498695	-1.56257	598.99963	249.07664	349.92297	560.27594	38.723675	387.56326	545.17999	100.84631	157.6167	0.41582105	0.58417892	0.93535274	0.064647242	0.64701754	0.91015083	369.32678	1.1613625	0.11163662	3.8445644	1.7006137	1.2845484	344.67188
0	O=[N+]([O-])c1cccc(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C)c1	264	11	0.45454547	0.83333331	6	3.333334	8.7430506	1242	36	11	36	63.057129	1.7515869	13	6	0.15789473	11	38	4	7	0.18421052	23	0	12.46388	8.3867512	6.7413955	3.8987174	0	311.30499	23	0	14	0	0	0	7	2	0	0	25	16.560114	9.5769854	10.952397	5.2708569	0	0.45137304	5.643856	122	1.5538261	1.8399817	-1.8399817	0.14848173	0.15404703	63.501225	32.054516	17.238026	29.080677	0	6.6995511	0	62.005161	12.254904	18.842079	9.4210396	5.6825762	40.582169	0	0.82188606	0.50035971	0.15558395	0.17811391	0.49964029	0.022529956	244.39763	148.78793	46.264744	52.964294	148.57399	6.6995511	1.839	-1.837	1.839	-1.837	0.14845024	0.15405552	0.82188606	0.50035971	0.15558395	0.17811391	0.49964029	0.022529956	244.39763	148.78793	46.264744	52.964294	148.57399	6.6995511	0.14845024	0.15405552	17.811199	7.4861112	3.9837031	12.006225	4.9471087	2.5930638	2.5824392	42.612309	19.427691	8.101799	4	0	0	1	8	33.945694	0	0	17.742489	141.88741	89.809929	0	3.7557001	32.897186	28.281942	0	50.935009	0	50.111546	0	90.972672	0	79.57811	8.6627798	7.0856161	68.551125	50.935009	0	15.682831	121.11311	2.7567475	66.652031	126.74	0.81223565	297.36194	383.26929	2.3	9.1175289	-175.78442	-1129.4032	173.30917	-8.6194401	8.6194401	-1.13545	56.919708	13.011858	-3.0574348	34.58931	0.035521194	-2.5597329	-0.34412575	4.0630074	0.71667606	5.5641389	37.646744	8.9954329	-176.16066	-1133.1058	131.48665	-8.9998703	8.9998703	-1.19932	1.2494415	5405.7266	4.1671004	8.4594059	-155.09129	-1100.1812	120.74811	-8.7416	8.7416	-1.15939	553.10596	335.2467	217.85924	446.34933	106.7566	616.51868	400.20743	117.38745	216.31125	0.60611659	0.39388338	0.80698705	0.19301294	1.1146485	0.72356379	320.97055	1.1231478	0.039173637	3.9984314	1.9461249	0.79138279	277.17188
0	O=C1Oc2ccccc2c2[nH0]c(N)c(cc12)C(=O)OC	264	10	0.5	1	5	2.9758973	8.3676529	745	36	12	30	50.684467	1.6894822	10	4	0.125	12	32	2	4	0.125	18	0	10.544309	7.8867512	5.8194585	3.6547005	0	270.24399	20	0	14	0	0	0	2	4	0	0	22	14.275657	9.154336	9.6133919	5.1329932	0	0.49991596	5.4594316	108	1.7725521	1.8575337	-1.8575337	0.16198294	0.16940832	27.206198	53.698238	28.428589	0	0	14.708499	14.708499	24.509808	36.764713	0	0	5.6825762	36.288715	2.503756	0.69778252	0.43251431	0.18190235	0.30221748	0.56748569	0.12031513	170.60754	105.74957	44.475048	73.892052	138.75002	29.416998	1.857	-1.857	1.857	-1.857	0.16208939	0.16962843	0.69778252	0.43251431	0.18190235	0.30221748	0.56748569	0.12031513	170.60754	105.74957	44.475048	73.892052	138.75002	29.416998	0.16208939	0.16962843	14.917356	6.0117188	2.72	10.073756	3.9674389	1.7649697	1.9983506	36.715931	17.340071	7.0664449	3	0	0	1	9	32.816418	0	0	17.742489	121.32652	60.773144	0	1.65	43.897076	32.276459	10.999887	0	54.095581	35.383869	0	94.158241	0	7.5713482	7.0383401	58.724319	27.785418	0	11.614578	8.2702427	121.11311	15.490929	35.383869	91.510002	0.81273586	244.49959	332.51147	1.927	6.7081423	-157.19177	-947.84729	-89.223671	-9.32757	9.32757	-1.19847	77.902893	25.587961	-2.8284066	44.038277	0.000435753	-3.4353998	0.55084735	3.3596692	1.4367206	4.3657045	46.866684	5.785799	-157.56946	-942.73248	-103.77158	-9.3283195	9.3283195	-1.36426	0.58465207	3167.9248	3.4238081	5.9048982	-143.60052	-928.08014	-103.71087	-9.2499399	9.2499399	-1.32751	461.84482	294.51608	167.32872	347.07324	114.77158	546.91638	310.72943	127.18736	236.18692	0.6376949	0.36230507	0.75149322	0.2485068	1.1841995	0.67280054	260.53525	1.0950058	0.004196195	3.6012883	1.6430242	0.2332844	246.79688
0	OCCc1cccc(c1)CCN	264	8	0.5	1	4	2.7096725	6.8340416	215	13	6	27	36.559322	1.354049	15	6	0.22222222	6	27	0	6	0.22222222	21	0	7.1623921	6.1378284	4.2529502	3.5284741	0	165.23599	12	0	10	0	0	0	1	1	0	0	12	8.8115549	6.8115549	5.8637033	4.4494896	0	0.65002245	4.5849624	52	2.2254112	1.0713476	-1.0713476	0.1954625	0.36840081	40.54361	25.592316	17.238026	0	10.324173	0	0	35.012032	49.019615	0	0	0	0	14.418659	0.8712306	0.51236594	0.075039178	0.12876937	0.48763409	0.053730194	167.40559	98.45031	14.418659	24.742832	93.69812	10.324173	1.071	-1.071	1.071	-1.071	0.19514473	0.3688142	0.8712306	0.51236594	0.075039178	0.12876937	0.48763409	0.053730194	167.40559	98.45031	14.418659	24.742832	93.69812	10.324173	0.19514473	0.3688142	10.083333	5.6122451	3.515625	8.1382713	4.4325809	2.7295666	3.0061288	29.503895	15.738105	5.0800915	2	0	0	2	10	0	0	0	0	141.62602	0	31.30941	0.72254002	58.282413	0	0	39.365837	6.37115	37.736813	0	70.572739	0	0	4.9990201	0	25.385227	0	6.37115	32.897186	108.30955	39.365837	0	46.25	0.66152555	192.14842	249.78023	0.85299999	2.7838335	-87.381401	-460.70151	-45.663921	-9.3710403	9.3710403	0.3766	23.100281	3.9135487	1.4320084	23.911215	0.007654215	-1.0803319	0.13082603	2.5589428	2.6556234	-7.421905	22.479206	2.7893715	-87.638817	-457.40302	-34.429562	-9.3651304	9.3651304	0.080799997	0.406495	1673.4766	3.18242	2.583869	-81.192307	-450.92859	-34.879398	-9.4563599	9.4563599	0.27263001	394.36047	275.9444	118.41608	327.10339	67.257095	295.53647	126.82362	157.52832	168.71283	0.69972628	0.30027372	0.82945275	0.17054725	0.74940687	0.32159314	216.42374	0.86652768	0.027738919	3.1772149	1.3293813	0.52916527	190.6875
0	O=C1N(CCc2ccccc2)C(C)=CC=2OC(N)=C(C#N)C(c3ccc(OC)cc3)C1=2	264	15	0.46666667	0.875	8	3.5546374	9.6363049	2612	55	12	54	81.115822	1.5021448	23	9	0.15789473	12	57	4	9	0.15789473	40	1	17.461588	14.765066	10.029449	7.5289798	0	413.47699	31	0	25	0	0	0	3	3	0	0	34	21.957455	16.965891	15.028407	10.159833	0	0.36875206	6.0874629	164	1.4943372	2.2963552	-2.2963552	0.11239168	0.15150626	79.012619	97.083641	30.187557	0	0	12.949531	0	68.630783	85.784325	0	17.742489	0	22.721796	2.503756	0.90836877	0.47377661	0.060548615	0.091631234	0.52622342	0.031082617	378.44141	197.38315	25.225552	38.175083	219.23335	12.949531	2.296	-2.2969999	2.296	-2.2969999	0.11236934	0.15150195	0.90836877	0.47377661	0.060548615	0.091631234	0.52622342	0.031082617	378.44141	197.38315	25.225552	38.175083	219.23335	12.949531	0.11236934	0.15150195	24.134949	10.950521	5.2394743	17.101196	7.6629424	3.6330366	4.2272735	65.042236	31.913761	11.918953	2	0	0	1	20	31.30941	0	0	17.742489	290.60202	54.523163	0	3.7456541	43.897076	8.3830976	34.862103	66.100677	6.37115	73.438202	4.4107962	176.43184	0	38.569443	11.62884	34.862103	45.183559	0	51.813046	32.897186	195.30025	23.698362	68.709885	88.580002	0.72285855	416.61652	572.00262	3.3469999	5.9719739	-221.02106	-1821.6761	30.500071	-8.6789999	8.6789999	-0.53390002	81.346672	16.669149	-4.8289485	63.005974	0.015180541	-7.3756661	0.68122292	6.6874623	0.39085841	-5.7123151	67.834923	5.6949458	-221.45653	-1807.7854	9.5541897	-8.7490301	8.7490301	-0.77087998	0.50289673	8059.6436	4.4150157	6.0833325	-203.02188	-1790.1461	3.84742	-8.8593302	8.8593302	-0.73480999	702.10663	445.44586	256.6608	658.08173	44.02494	1022.7437	589.54987	188.78505	433.19382	0.63444185	0.36555815	0.93729591	0.062704064	1.4566785	0.83968705	444.36563	1.0135404	0.093134291	3.7492774	2.730175	1.1442012	407.95312
0	O=C(O)C(C)(C)C1=CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1	264	12	0.5	1	6	3.3085115	9.1050053	1536	56	0	62	74.246056	1.197517	36	8	0.12307692	0	65	2	8	0.12307692	63	0	16.923632	15.620955	10.714371	10.02844	0	360.53799	26	0	23	0	0	0	0	3	0	0	29	18.905413	15.905413	12.103862	10.371811	0	0.42228913	5.8579812	154	1.544749	1.8113704	-1.8113704	0.14868324	0.21599044	136.49236	13.4357	0	0	20.648346	14.708499	0	107.10586	51.958797	0	0	0	13.566921	15.535081	0.82739705	0.50385827	0.077927113	0.17260297	0.49614173	0.094675854	308.99271	188.16666	29.102001	64.458847	185.2849	35.356846	1.812	-1.8099999	1.812	-1.8099999	0.14845474	0.2160221	0.82739705	0.50385827	0.077927113	0.17260297	0.49614173	0.094675854	308.99271	188.16666	29.102001	64.458847	185.2849	35.356846	0.14845474	0.2160221	19.322235	6.25	2.7036734	18.06856	5.8281932	2.5161817	4.050271	66.890549	40.313454	10.248738	3	0	0	3	22	0	0	0	0	279.41147	14.708499	40.700764	5.0370998	25.385227	7.7454643	30.330866	25.385227	17.643185	3.185575	0	17.643185	150.94725	133.30406	10.26166	23.862217	25.385227	43.028412	9.6542244	0	168.59042	7.7454643	133.30406	57.529999	0.67706108	373.45157	532.50439	5.1880002	5.3636365	-190.9937	-1716.2523	-174.68224	-9.8716803	9.8716803	0.55353999	103.74651	22.694424	-0.53985578	57.13752	0.029090036	-5.4727812	0.53660315	12.335399	0.56785107	11.013476	57.677376	5.0821238	-191.58104	-1688.6991	-108.55221	-10.17389	10.17389	0.15211	0.83509588	6124.3257	4.1214838	4.8079267	-180.5614	-1697.2839	-170.16492	-10.01146	10.01146	0.38764	587.92316	421.48758	166.43561	478.54068	109.38248	763.73547	301.24844	255.05197	462.48703	0.71690929	0.28309074	0.81395108	0.18604892	1.2990396	0.51239425	395.58615	0.94119889	0.11895176	3.7540908	1.5015135	1.2947628	383.0625
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1cccc(C)c1	264	13	0.46153846	0.85714287	7	3.4593163	9.3331623	1997	49	12	46	74.031647	1.6093836	18	6	0.12244898	12	49	5	7	0.14285715	32	0	15.35429	12.196153	8.699564	5.9373927	0	374.39999	28	0	21	0	0	0	4	3	0	0	31	19.836134	14.137464	13.469234	8.2684212	0	0.39893496	5.9541965	152	1.4501997	2.3803535	-2.3803535	0.11549009	0.15054232	57.739098	57.963623	15.318564	8.6190128	10.324173	25.899061	0	74.466843	61.274521	0	9.4210396	3.8753545	27.270733	7.7675405	0.79125142	0.51140815	0.10811156	0.20874855	0.48859185	0.10063699	284.8027	184.07603	38.913628	75.136864	175.86353	36.223236	2.381	-2.381	2.381	-2.381	0.11549769	0.15035699	0.79125142	0.51140815	0.10811156	0.20874855	0.48859185	0.10063699	284.8027	184.07603	38.913628	75.136864	175.86353	36.223236	0.11549769	0.15035699	21.240376	9.0133333	4.2579994	14.708885	6.1494427	2.8743706	3.2304089	55.768272	24.893726	10.403168	4	0	0	3	15	36.554882	0	0	15.103616	218.90953	54.456234	13.566921	2.7223201	21.012543	31.285065	47.724434	25.385227	6.37115	55.931343	0	163.60326	0	38.839512	10.78632	47.724434	16.663008	46.39777	12.7423	28.767673	158.35983	13.274315	66.223206	94.029999	0.75772953	359.93958	494.1077	2.4990001	7.1456532	-204.78308	-1551.5084	32.50061	-8.1820898	8.1820898	-0.94607002	105.05332	28.982559	-0.10313287	55.909595	0.028686112	-10.072072	0.5261994	4.9360442	0.91675574	14.670241	56.01273	6.5872979	-205.21088	-1540.2354	1.0099	-8.3424797	8.3424797	-0.97499001	0.99590659	6347.3711	4.1174564	7.4970465	-186.18205	-1517.8698	-4.7706099	-8.0866499	8.0866499	-0.97965997	630.43781	372.21381	258.224	516.32446	114.11334	886.24109	614.8313	113.98981	271.40976	0.59040529	0.40959471	0.81899351	0.18100651	1.4057549	0.975245	383.36694	1.0731157	0.12226027	3.7101007	2.346663	1.297264	348.89062
0	Clc1ccccc1NN=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O	264	13	0.46153846	0.85714287	7	3.4334567	9.3374109	1976	50	12	42	76.099213	1.811886	14	5	0.11111111	12	45	5	6	0.13333334	28	0	15.358047	10.618802	8.6423569	5.1547008	0	395.806	28	0	19	1	0	0	5	3	0	0	31	19.836134	12.430357	13.486071	7.2996597	0	0.39893496	5.9541965	152	1.4644015	2.4700439	-2.4700439	0.11885518	0.14507566	38.243385	62.708996	6.6995511	23.937576	10.324173	25.899061	0	36.764713	90.856468	0	22.717434	3.8753545	27.133842	7.7675405	0.78987372	0.5298416	0.10864019	0.21012628	0.4701584	0.10148609	281.92813	189.11534	38.776737	74.999969	167.81274	36.223236	2.47	-2.4690001	2.47	-2.4690001	0.11902834	0.14499797	0.78987372	0.5298416	0.10864019	0.21012628	0.4701584	0.10148609	281.92813	189.11534	38.776737	74.999969	167.81274	36.223236	0.11902834	0.14499797	21.240376	9.0133333	4.1259766	15.481152	6.4864955	2.9425173	3.5863721	52.861103	20.940899	10.269295	5	0	0	3	13	45.975922	0	0	18.842079	198.88618	61.155785	13.566921	2.5657001	21.012543	33.919292	47.724434	25.385227	3.185575	69.408775	0	149.88951	0	44.66214	10.78282	47.724434	33.326015	46.39777	6.37115	32.14576	141.14548	16.031063	72.04583	106.39	0.83196765	356.9281	475.74683	3.0020001	7.0495353	-216.4183	-1572.1769	64.19252	-8.5893402	8.5893402	-0.94972998	106.36201	29.271013	2.010309	56.531597	0.048942477	-7.6343179	0.77524769	4.9700327	1.0328118	14.765183	54.52129	7.5998025	-215.98077	-1561.6976	24.159031	-8.8665304	8.8665304	-1.00781	0.98729408	6737.248	4.1257234	6.7325468	-193.94051	-1532.8732	28.54336	-8.6571703	8.6571703	-1.05314	615.32135	329.34186	285.97946	499.97894	115.3424	813.47443	706.08331	43.362392	107.39109	0.53523558	0.46476442	0.81254935	0.18745068	1.3220319	1.1475034	370.2879	1.168377	0.13853748	3.6066725	2.2233155	1.3424259	338.76562
0	Clc1cc(Cl)c(NN=C(C#N)C=2=Nc3ccccc3N=2)c(Cl)c1	264	12	0.5	1	6	3.3667099	8.7437592	1259	35	6	30	52.587345	1.7529116	7	4	0.125	6	32	5	5	0.15625	20	1	13.654636	7.9641018	7.4981384	3.9820509	0	363.61499	23	0	15	3	0	0	5	0	0	0	25	16.396976	9.5685492	11.079719	5.6910715	0	0.45137304	5.643856	120	1.5196456	1.5165315	-1.5165315	0.169542	0.15895426	4.5197463	54.730461	20.299505	15.318564	0	11.190562	0	49.019615	113.25565	0	31.038883	11.365152	0	0	0.92741245	0.65868741	0.036574692	0.072587535	0.34131259	0.03601284	288.18243	204.67931	11.365152	22.555716	106.05885	11.190562	1.402	-1.401	1.402	-1.401	0.15977176	0.13633119	0.97843987	0.65868741	0	0.021560118	0.34131259	0.021560118	304.0386	204.67931	0	6.6995511	106.05885	6.6995511	0.15977176	0.13633119	17.811199	7.9200001	4.1587901	14.577	6.4190464	3.3458276	4.0682802	43.107552	12.872449	8.8973093	4	0	0	1	14	38.528683	0	0	9.4210396	228.64612	26.798204	0	4.5282741	0	26.158472	0	51.214245	0	50.234066	0	116.36092	0	120.20268	9.5555696	0	81.293419	3.5531414	16.601746	31.146795	105.85911	8.2702427	117.44593	72.900002	0.91157705	310.73813	398.88565	3.6470001	3.7328115	-180.68762	-1071.6283	210.38383	-8.9234104	9.1926298	-6.12392	155.89076	48.199993	3.9656882	35.810066	2.1858292	-3.6220531	-4.6853333	47.831306	81.909767	26.548895	31.844378	4.0595455	-178.27219	-1066.9244	166.392	-9.19695	9.2613201	-6.1617799	0.40771782	6741.374	4.3057947	4.0663037	-157.88678	-1039.2355	182.04144	-8.8598499	9.3988199	-6.31076	567.58704	190.01965	377.56738	562.40485	5.1821933	266.40753	528.97186	187.54773	262.56436	0.33478504	0.66521496	0.99086976	0.009130218	0.46936864	0.93196613	325.57047	1.2020952	0.041804019	4.1911368	1.5686609	0.8569212	302.48438
0	O=C1NC(=O)C(=NNc2ccc(OC)cc2)C(=O)N1	264	12	0.5	1	6	3.2878666	8.1629601	784	27	6	29	53.608421	1.8485662	10	4	0.13333334	6	30	4	5	0.16666667	20	0	9.8896074	6.309401	5.2433257	2.3213673	0	262.22501	19	0	11	0	0	0	4	4	0	0	20	13.828063	7.2925286	9.0965557	3.2996597	0	0.5023343	5.321928	94	1.7371401	2.1772873	-2.1772873	0.15135776	0.1597911	31.697208	38.316223	0	25.857038	6.6995511	25.899061	17.440542	49.019615	0	0	13.296394	13.566921	27.407623	2.503756	0.62846249	0.42031249	0.17273588	0.37153754	0.57968748	0.19880164	158.18648	105.79431	43.478302	93.517456	145.90962	50.039154	2.177	-2.177	2.177	-2.177	0.15158474	0.15985301	0.62846249	0.42031249	0.17273588	0.37153754	0.57968748	0.19880164	158.18648	105.79431	43.478302	93.517456	145.90962	50.039154	0.15158474	0.15985301	15.39	7.1358023	4.2314048	10.920049	4.9576383	2.8915496	2.8493502	33.635929	17.70207	6.4610634	4	0	0	3	5	50.121803	0	0	20.786192	98.89241	67.700981	0	-0.1709	47.021389	35.9925	47.724434	0	0	52.046875	0	70.572739	0	31.862392	6.5733099	71.586647	27.662895	36.0215	5.2434282	20.644976	70.572739	18.104271	35.383869	108.89	0.84912241	251.70393	308.81882	0.146	5.5319533	-158.44662	-888.08191	-66.160172	-8.9500504	8.9500504	-1.14885	53.661304	19.375277	-9.9247522	24.611723	0.000216338	-6.7659259	0.7304846	1.8620809	1.4659871	7.0815239	34.536476	5.0161066	-158.88774	-885.4964	-85.275047	-8.9629402	8.9629402	-1.19068	0.55215466	4047.3967	3.9287179	5.7896895	-142.23564	-865.12183	-90.292007	-8.9340696	8.9340696	-1.27258	467.49557	285.1369	182.35866	294.03821	173.45735	620.74304	396.99481	102.77824	223.74823	0.60992432	0.39007571	0.62896472	0.37103528	1.3278052	0.84919482	255.90889	1.1446968	0.003519524	4.0098095	1.36465	0.23788427	229.07812
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccc2OCOc2c1	265	13	0.46153846	0.85714287	7	3.4516709	9.4383354	2140	52	12	44	73.008438	1.6592827	15	4	0.083333336	12	48	5	5	0.10416666	31	0	15.300543	11.825909	8.8518286	5.6427345	0	389.367	29	0	21	0	0	0	3	5	0	0	33	20.120592	13.714814	14.041714	7.932653	0	0.39679351	6.044394	164	1.3104429	2.6157818	-2.6157818	0.10474271	0.13699305	38.243385	62.229012	23.61659	29.820286	10.324173	25.899061	0	51.228157	49.019615	0	9.4210396	3.8753545	27.133842	12.775052	0.76713955	0.44662255	0.12743331	0.23286043	0.55337745	0.10542712	263.57809	153.45306	43.784248	80.007484	190.13251	36.223236	2.6140001	-2.615	2.6140001	-2.615	0.1048202	0.13690248	0.76713955	0.44662255	0.12743331	0.23286043	0.55337745	0.10542712	263.57809	153.45306	43.784248	80.007484	190.13251	36.223236	0.1048202	0.13690248	20.877869	8.5014582	3.7548106	14.658362	5.8872299	2.5738432	2.9757638	54.271896	24.786104	10.231721	4	0	0	2	14	36.554882	0	0	9.4210396	197.51003	69.681236	13.566921	2.2302001	43.012318	13.274315	47.724434	48.369339	6.37115	55.931343	0	128.74571	17.643185	13.243604	10.55205	47.724434	38.662785	46.39777	23.229156	8.0001755	123.50229	53.901611	32.897186	100.46	0.80240941	343.58557	485.24728	2.8139999	7.2718682	-221.743	-1635.3254	-13.99967	-8.8090897	8.8090897	-1.01379	105.84277	30.101908	0.06131449	51.936489	0.017605955	-8.9584255	0.31876957	4.9791365	0.50129002	18.488861	51.875172	6.471261	-222.2966	-1623.5734	-69.587837	-8.9077997	8.9077997	-1.0502599	1.0934932	7171.1797	4.2915654	7.057478	-202.54932	-1601.317	-53.044601	-8.8296604	8.8296604	-1.08685	615.36243	382.86996	232.49248	477.36871	137.99373	1000.8221	607.96783	150.37749	392.85425	0.62218612	0.37781391	0.77575213	0.2242479	1.6263945	0.98798335	371.57297	1.139437	0.15161273	4.0659165	1.7053287	1.5831654	341.71875
0	Clc1cccc(c1)C=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O	265	12	0.5	1	6	3.3302963	9.2412949	1733	48	12	41	70.408325	1.7172762	14	4	0.090909094	12	44	5	5	0.11363637	27	0	14.988183	11.196153	8.51651	5.7260675	0	379.80298	27	0	20	1	0	0	3	3	0	0	30	19.129028	13.137464	12.969234	8.0993195	0	0.41024774	5.9068904	148	1.5119249	2.1620429	-2.1620429	0.12672463	0.1657432	42.763134	57.963623	6.6995511	8.6190128	10.324173	25.899061	0	51.228157	90.856468	0	9.4210396	3.8753545	27.133842	7.7675405	0.78105456	0.55548638	0.1131999	0.21894544	0.44451359	0.10574554	267.55099	190.28239	38.776737	74.999969	152.26855	36.223236	2.161	-2.161	2.161	-2.161	0.12679315	0.16566405	0.78105456	0.55548638	0.1131999	0.21894544	0.44451359	0.10574554	267.55099	190.28239	38.776737	74.999969	152.26855	36.223236	0.12679315	0.16566405	20.280001	8.3935947	3.8959417	14.668983	5.9896164	2.7522078	3.2541325	52.421101	20.280897	10.143936	4	0	0	2	16	36.554882	0	0	9.4210396	219.11177	47.756683	13.566921	3.1812	21.012543	13.274315	47.724434	25.385227	6.37115	55.931343	0	149.88951	17.643185	41.905392	10.47475	47.724434	16.663008	46.39777	12.7423	11.500782	141.14548	30.9175	72.04583	82	0.80921519	342.55096	469.34735	3.7379999	7.1473927	-204.04817	-1460.2017	38.178379	-9.0089798	9.0089798	-1.03109	98.403267	25.816908	-0.23733239	51.06876	0.032081716	-8.266387	0.40724865	4.4886427	0.39112291	16.589628	51.306091	6.8626451	-203.59009	-1444.754	-5.6122799	-9.0552502	9.0552502	-1.03142	1.0407026	6613.2207	4.1727977	6.9599485	-185.03891	-1427.6193	3.0158601	-8.9070702	8.9070702	-1.0793101	601.34973	322.50626	278.84348	497.63113	103.71857	696.93604	602.58075	43.662785	94.35527	0.536304	0.463696	0.82752371	0.17247629	1.158953	1.0020471	364.92834	1.1225358	0.15182014	3.7525771	1.7371607	1.4621581	338.34375
0	[O-][N+](=Nc1c[nH0][nH0](c2ccccc2)c1C#N)c1c[nH0][nH0](c2ccccc2)c1C#N	265	15	0.46666667	0.875	8	3.6309495	9.4185381	2352	46	22	41	66.201523	1.6146712	12	6	0.13636364	22	44	1	7	0.15909091	19	2	14.914161	10.928204	8.4865437	5.3987174	0	380.371	29	0	20	0	0	0	8	1	0	0	32	20.216969	13.363597	14.223877	7.932653	0	0.38828552	6	152	1.3493122	2.1038895	-2.1038895	0.13870041	0.10551111	0	88.029198	57.344929	6.6995511	6.6995511	6.6995511	0	49.019615	76.093239	0	80.713623	0	0	0	0.9639129	0.5543412	0	0.03608707	0.4456588	0.03608707	357.90015	205.82648	0	13.399102	165.47278	13.399102	2.1070001	-2.1040001	2.1070001	-2.1040001	0.13858567	0.1055133	0.9639129	0.5543412	0	0.03608707	0.4456588	0.03608707	357.90015	205.82648	0	13.399102	165.47278	13.399102	0.13858567	0.1055133	22.203125	10.543388	4.9240375	13.514768	6.2916193	2.8954554	2.9320612	52.803516	20.016483	10.564753	6	0	0	0	14	80.713623	0	0	0	239.28297	42.76112	0	3.7270679	0	40.803219	0	122.15834	5.513495	16.663008	0	216.37405	0	5.513495	10.19334	3.9240644	115.66087	26.836138	38.716988	11.02699	210.86055	0	0	124.33	0.78062904	371.29926	487.26218	1.775	2.977829	-203.39366	-1442.2432	349.52307	-8.8186398	8.8186398	-1.73447	85.023422	16.855885	-0.12113915	57.760639	0.076284543	-6.3196006	1.987253	5.969223	1.2320511	2.3741391	57.881775	2.8057113	-203.67473	-1443.0684	265.79596	-9.2507696	9.2507696	-1.39368	0.82400137	9807.6426	5.0778356	3.9644425	-179.3885	-1402.1356	277.32654	-8.9446096	8.9446096	-1.83094	642.30164	339.22809	303.07358	623.34644	18.955236	714.75354	637.66681	36.154491	77.086731	0.52814448	0.47185552	0.97048855	0.029511424	1.1128004	0.99278402	379.67673	1.0941992	0.010138402	5.5239124	1.5050013	0.55620068	347.625
0	O=C1NC(=O)C(=NNc2ccccc2C)C(=O)N1	265	10	0.5	1	5	3.0719101	8.0302029	638	26	6	28	50.578022	1.8063579	10	3	0.10344828	6	29	4	4	0.13793103	19	0	9.4813595	6.309401	5.1369362	2.8273504	0	246.226	18	0	11	0	0	0	4	3	0	0	19	13.120955	7.2925286	8.575387	3.8938468	0	0.52150291	5.2479277	90	1.8213458	1.9792721	-1.9792721	0.16650026	0.13799216	19.495708	17.061544	0	25.857038	6.6995511	25.899061	17.440542	33.211121	36.764713	0	13.296394	13.566921	27.407623	0	0.6154896	0.52491194	0.17310734	0.38451043	0.47508806	0.21140309	145.68652	124.24677	40.974545	91.013702	112.45345	50.039154	1.9809999	-1.978	1.9809999	-1.978	0.16658254	0.13801821	0.6154896	0.52491194	0.17310734	0.38451043	0.47508806	0.21140309	145.68652	124.24677	40.974545	91.013702	112.45345	50.039154	0.16658254	0.13801821	14.409972	6.43787	3.75	10.011409	4.3673625	2.4992347	2.4290807	32.833931	15.78607	6.2834024	4	0	0	3	6	50.121803	0	0	20.786192	94.850967	56.738708	0	0.12892	36.0215	35.9925	47.724434	0	3.185575	16.663008	0	70.572739	0	59.944977	6.3918099	71.586647	16.663008	36.0215	3.185575	20.644976	70.572739	18.104271	33.326015	99.660004	0.82582545	236.70023	298.15744	0.486	4.3890376	-144.56616	-824.8299	-33.653469	-9.1863604	9.1863604	-1.17416	48.866405	15.153011	-8.7706451	23.871729	0.000636029	-7.2311358	0.39525899	2.4784331	1.4050134	6.9673357	32.642376	4.0586176	-144.92476	-823.05017	-49.649738	-9.2983398	9.2983398	-1.22365	0.20266709	2858.9246	3.4074886	4.6077642	-129.51573	-802.8891	-57.91151	-9.1175299	9.1175299	-1.29917	435.05396	244.011	191.04297	278.34491	156.70906	483.3858	377.883	52.968033	105.50281	0.56087524	0.43912476	0.63979393	0.36020604	1.1110939	0.86858875	245.0777	1.1138297	0.005470598	3.2759767	1.6336005	0.24230267	221.0625
0	O=C1NC(=O)C(=Cc2ccc(OC)c(OC)c2)C(=O)N1	265	11	0.45454547	0.83333331	6	3.1807809	8.3430128	837	31	6	32	55.265095	1.7270342	12	5	0.15151516	6	33	4	6	0.18181819	23	0	10.850642	7.809401	5.6525016	2.8153841	0	276.24799	20	0	13	0	0	0	2	5	0	0	21	14.698306	8.8698788	9.5452442	3.9494898	0	0.48464775	5.3923173	100	1.9064611	2.181006	-2.181006	0.15106525	0.15834029	49.995316	42.653858	19.125578	17.238026	0	25.899061	17.440542	38.973251	12.254904	0	0	13.566921	27.407623	5.0075121	0.66864222	0.36062205	0.17058025	0.33135778	0.63937795	0.16077751	180.24094	97.210213	45.982056	89.321663	172.35239	43.339603	2.1789999	-2.181	2.1789999	-2.181	0.15098669	0.15818432	0.66864222	0.36062205	0.17058025	0.33135778	0.63937795	0.16077751	180.24094	97.210213	45.982056	89.321663	172.35239	43.339603	0.15098669	0.15818432	16.371881	7.3198571	4.0233746	11.918928	5.2320766	2.837348	3.1180375	37.091515	21.144484	6.9842219	3	0	0	2	8	40.700764	0	0	11.365152	138.96791	65.264153	0	0.45320001	58.021278	15.347524	47.724434	0	3.185575	73.953308	0	52.929554	17.643185	34.349072	6.9204402	71.586647	21.999775	36.0215	16.858006	0	52.929554	32.990707	70.767738	93.730003	0.8184886	269.56259	337.50989	0.58573997	4.177104	-166.70647	-994.2348	-127.20195	-8.9387999	8.9387999	-1.1446	64.668167	24.214552	-11.640792	27.068867	0.011639105	-9.4914761	1.2467431	2.3091662	0.97423357	9.8171959	38.70966	4.412425	-167.22653	-987.25598	-145.8428	-8.8891802	8.8891802	-1.1203001	0.5391354	3757.5796	3.6881156	3.865648	-152.52254	-971.19623	-145.14838	-9.0192699	9.0192699	-1.21974	482.02463	339.40009	142.62457	328.94107	153.08357	739.55273	311.06418	196.77551	428.48859	0.70411354	0.29588646	0.68241549	0.31758451	1.5342634	0.6453284	276.4068	1.1508086	0.088487148	3.540751	1.4720086	1.0532597	240.04688
0	O=C1NC(=O)C(=Cc2oc(cc2)c2ccc(C)cc2)C(=O)N1	265	13	0.46153846	0.85714287	7	3.4056711	8.5945644	1141	32	11	34	55.954185	1.6457114	12	3	0.083333336	11	36	4	4	0.11111111	21	0	11.674445	9.0414515	6.5800219	4.559401	0	296.28198	22	0	16	0	0	0	2	4	0	0	24	15.68987	10.568549	10.524878	6.3433366	0	0.46637034	5.5849624	116	1.4888977	2.1257236	-2.1257236	0.15499392	0.21423717	15.004698	29.857702	19.125578	17.238026	0	25.899061	17.440542	55.51239	51.228157	0	0	13.566921	27.407623	2.503756	0.68405086	0.54667884	0.15822694	0.31594911	0.45332116	0.15772219	187.96655	150.21884	43.478302	86.817902	124.56561	43.339603	2.1240001	-2.125	2.1240001	-2.125	0.15489642	0.21411765	0.68405086	0.54667884	0.15822694	0.31594911	0.45332116	0.15772219	187.96655	150.21884	43.478302	86.817902	124.56561	43.339603	0.15489642	0.21411765	16.84375	7.2664361	4.1103301	11.34816	4.7945843	2.6712308	2.4731686	41.569515	19.228483	7.9535999	3	0	0	2	11	40.700764	0	0	11.365152	146.69353	62.760399	0	2.00442	36.0215	15.347524	47.724434	0	8.6343956	12.692922	0	114.4935	17.643185	57.188232	7.85394	81.093994	0	36.0215	11.819971	8.6343956	105.85911	32.990707	33.326015	88.410004	0.79127425	274.78445	374.43655	1.739	4.3114986	-169.43066	-1042.626	-53.979591	-8.7814302	8.7814302	-1.52308	40.432327	12.603689	-16.301931	16.980352	0.068220899	-9.6937742	0.246104	2.4333229	0.69220847	8.1006365	33.282284	4.1259799	-169.85751	-1036.8359	-85.575981	-8.8363504	8.8363504	-1.44846	0.4720872	5418.6685	4.2765512	3.896513	-155.18315	-1018.7943	-84.241592	-8.8542299	8.8542299	-1.56977	527.50201	294.35504	233.14697	379.58563	147.91637	625.21014	495.43732	61.208076	129.77281	0.5580169	0.44198307	0.7195909	0.2804091	1.1852279	0.93921405	299.2717	1.1077256	0.03320539	4.363131	1.4278157	0.79506481	267.46875
0	BrC(c1ccc(cc1)C(Br)C(Br)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Br)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	265	19	0.47368422	0.89999998	10	4.0286179	10.18094	5237	67	18	52	105.0124	2.0194693	14	10	0.18518518	18	54	4	10	0.18518518	32	0	24.993589	12.082904	14.009397	7.1188021	1	781.98999	38	4	22	0	0	0	4	8	0	0	40	28.308672	13.999271	17.827183	9.5656462	0	0.30891407	6.321928	196	1.5556638	2.7751985	-2.7751985	0.10154895	0.093084261	45.98843	83.275803	0	0	0	26.798204	0	28.926888	223.51901	0	0	0	135.7242	0	0.70137322	0.71324307	0.2493864	0.29862675	0.2867569	0.049240358	381.71014	388.1701	135.7242	162.5224	156.06244	26.798204	2.7739999	-2.7720001	2.7739999	-2.7720001	0.10165825	0.093073592	0.70137322	0.71324307	0.2493864	0.29862675	0.2867569	0.049240358	381.71014	388.1701	135.7242	162.5224	156.06244	26.798204	0.10165825	0.093073592	32.513748	14.254459	7.8531857	31.015606	13.579861	7.4746938	11.083884	71.071098	25.488897	14.588849	0	0	0	0	26	0	0	0	0	366.53946	162.5224	0	8.8458004	0	28.342464	0	203.74004	12.7423	0	0	176.43184	17.121302	194.84337	15.30596	28.342464	0	203.74004	29.863602	11.02699	176.43184	0	183.81638	183.28	1.1704812	544.23254	668.09277	9.1599998	2.3032224	-338.20798	-2583.2161	125.91822	-10.31924	10.31924	-2.20924	113.98635	23.044561	-16.17053	60.667564	0.014617923	-15.893295	4.226491	10.219784	1.1449819	15.813335	76.838097	1.5053442	-337.7955	-2558.9885	171.34097	-10.36754	10.36754	-2.3617001	0.47708637	22750.523	5.3938031	2.3403196	-313.17557	-2544.6091	68.673752	-10.43922	10.43922	-2.33816	802.55328	234.0119	568.54138	502.87817	299.67514	649.14905	1575.9967	334.52948	926.84772	0.29158425	0.70841575	0.62659782	0.37340215	0.8088547	1.9637284	540.7746	1.5331727	0.060346391	4.9716177	1.9284192	1.2213029	510.04688
0	S1C(=N)NC(=O)C1=NNc1ccc(C)cc1	265	10	0.5	1	5	3.0804269	7.6580496	489	19	6	26	47.772869	1.8374181	10	3	0.11111111	6	27	3	5	0.18518518	18	0	9.3896074	5.809401	5.4474497	2.5713673	0	234.283	16	0	10	0	0	0	4	1	0	1	17	11.543606	6.7151785	7.6478672	3.5436769	0	0.56510133	5.0874629	80	1.6845508	1.5208455	-1.5208455	0.18691261	0.19720249	19.495708	17.061544	0	47.699276	0	12.949531	0	63.018105	26.718348	0	13.296394	0	25.900616	0	0.82820272	0.57015008	0.11453379	0.17179725	0.42984995	0.057263456	187.28937	128.93346	25.900616	38.850147	97.206062	12.949531	1.521	-1.52	1.521	-1.52	0.18671927	0.19736843	0.82820272	0.57015008	0.11453379	0.17179725	0.42984995	0.057263456	187.28937	128.93346	25.900616	38.850147	97.206062	12.949531	0.18671927	0.19736843	12.456747	5.5576558	3.495199	9.7941427	4.2936678	2.6648085	2.6282997	32.36993	15.49007	6.2834868	3	0	0	3	7	22.987961	0	0	15.103616	114.61159	41.491318	17.742489	1.29019	18.01075	24.961998	23.862217	0	3.185575	16.663008	0	102.24471	0	68.302307	6.5698099	23.862217	16.663008	49.682716	3.185575	20.644976	70.572739	7.0737691	65.545555	77.339996	0.82117397	226.13953	285.30252	2.2850001	2.1557167	-119.63855	-654.79651	55.50441	-8.2706604	8.2706604	-0.71679997	39.525959	13.82394	-2.7252924	19.646706	0.000799074	-5.1395206	-1.0017235	2.5450137	0.77094227	4.5112267	22.371998	2.307333	-121.3429	-654.63953	39.980549	-8.8888798	8.8888798	-0.86398	0.19699293	3020.9546	3.5908868	2.4886007	-106.92396	-634.04425	53.311878	-8.4778795	8.4778795	-0.95677	441.65317	231.01802	210.63515	364.88327	76.76989	351.37839	320.16544	20.382868	31.212976	0.52307564	0.47692436	0.82617605	0.17382394	0.79559809	0.72492504	239.32626	1.0910363	0.004138148	3.8772523	1.2277603	0.24941756	214.73438
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Cc1ccccc1)C=Cc1ccccc1NC(=O)C	265	15	0.46666667	0.875	8	3.6830246	9.7293358	3094	48	18	51	82.179443	1.6113616	19	9	0.16981132	18	53	5	11	0.20754717	30	0	17.095922	13.660254	9.5957365	7.7141018	0	429.43198	32	0	24	0	0	0	3	5	0	0	34	23.087212	16.225405	15.346245	10.97633	0	0.35236704	6.0874629	160	1.6125878	2.3986323	-2.3986323	0.11867902	0.13584669	38.243385	88.708839	0	8.6190128	12.949531	13.399102	0	53.436695	122.54904	0	0	0	81.429016	0.13689101	0.74273688	0.61399078	0.19444922	0.25726309	0.38600922	0.062813878	311.55698	257.55164	81.56591	107.91454	161.91988	26.348633	2.3989999	-2.3989999	2.3989999	-2.3989999	0.1187995	0.13588995	0.74273688	0.61399078	0.19444922	0.25726309	0.38600922	0.062813878	311.55698	257.55164	81.56591	107.91454	161.91988	26.348633	0.1187995	0.13588995	26.602076	13.185255	8.0332413	17.969433	8.7839441	5.2995186	4.9325781	62.219067	24.900932	11.927103	1	0	0	1	22	13.566921	0	0	5.6825762	283.42609	100.91028	0	5.8021998	0	37.440765	23.862217	101.87002	12.7423	0	0	194.07503	70.572739	41.596256	12.47945	38.033447	0	101.87002	12.7423	26.280993	194.07503	75.83152	33.326015	120.74	0.76840794	419.47153	558.85938	6.3429999	8.2781372	-240.60036	-1843.0813	88.40818	-9.0071697	9.0071697	-1.5801001	114.59663	16.878605	-10.53222	54.859676	0.14008924	-2.6117566	1.7566638	5.6770177	2.2865837	35.28458	65.391899	8.6441574	-241.06619	-1817.3947	104.67021	-9.2789602	9.2789602	-1.61076	1.717176	10731.077	4.9988999	8.0459976	-220.43965	-1810.8262	54.941929	-8.8232698	8.8232698	-1.70021	711.46198	376.21075	335.25119	535.25311	176.20888	902.5296	804.26764	40.95956	98.261986	0.52878547	0.4712145	0.75232846	0.24767153	1.2685564	1.1304436	437.9585	1.0658773	0.048110861	4.8951507	2.0885465	1.0737116	402.89062
0	O=C1C(C)C2CC(OC(=O)C)C3C1(C2OC(=O)C)C1OC(OC(=O)C)C32C(OC(=O)C)CCC(C)(C)C2C1	265.20001	10	0.5	1	5	3.1220443	10.303976	3490	85	0	76	107.59602	1.4157372	38	15	0.1875	0	80	5	15	0.1875	75	0	23.107063	19.02458	13.571552	10.320221	1	534.60199	38	0	28	0	0	0	0	10	0	0	42	27.946865	19.411331	17.68219	10.712955	0	0.32014427	6.3923173	222	1.7905979	3.2600491	-3.2600491	0.080149829	0.10608261	215.74844	40.946644	8.458519	11.154908	0	58.833996	0	34.805252	56.243034	0	0	0	70.338364	10.015024	0.72522163	0.33837456	0.15863055	0.27477837	0.66162544	0.11614781	367.35681	171.40167	80.353386	139.18738	335.14252	58.833996	3.26	-3.2579999	3.26	-3.2579999	0.080061346	0.10620012	0.72522163	0.33837456	0.15863055	0.27477837	0.66162544	0.11614781	367.35681	171.40167	80.353386	139.18738	335.14252	58.833996	0.080061346	0.10620012	29.490931	10.071834	4.1937871	26.076601	8.875	3.6865177	6.0902591	82.63813	55.911865	13.316739	6	0	0	0	23	70.338364	0	0	0	326.46985	77.307541	0	2.7370999	0	36.669468	208.71162	0	17.643185	0	0	0	75.473625	233.2821	12.8845	174.31052	0	17.643185	34.4011	0	75.473625	36.669468	233.2821	131.5	0.77745169	506.54419	687.63373	2.5120001	3.2228973	-317.03195	-3404.8777	-342.50748	-8.9342499	8.9342499	-0.40924999	456.94803	262.25211	-7.9767146	102.11235	0.3356179	-5.525979	2.7096786	52.585442	0.82869744	37.800724	109.91949	8.7493458	-317.99664	-3289.1445	-204.84204	-6.8344598	6.8344598	-2.6143301	1.0578216	7840.4517	3.8296163	8.8971386	-296.48434	-3332.6218	-306.49274	-6.9917402	6.9917402	-2.1530399	685.47546	481.34158	204.1339	504.79239	180.68309	1569.1736	665.06824	277.20767	904.10529	0.70220101	0.29779899	0.73641205	0.26358798	2.2891753	0.97022909	516.28589	1.0803109	0.60332274	2.6144025	2.3318918	2.0307071	494.85938
0	O=C1N=C2N(N=C(N)C2=NN=C=2C=CC=CC=2)C(=C1)c1ccccc1	265.5	13	0.46153846	0.85714287	7	3.4049802	8.9946957	1509	39	6	38	60.747105	1.598608	13	3	0.073170729	6	41	9	5	0.12195122	26	0	13.072519	9.850853	7.6067643	5.1487174	0	329.34299	25	0	18	0	0	0	6	1	0	0	28	17.225405	11.819627	12.220346	7.4494896	0	0.43513325	5.8073549	134	1.4022322	1.9492043	-1.9492043	0.14067814	0.1951576	14.463444	53.618797	0	46.318703	0	12.949531	0	31.209358	98.03923	28.263119	5.6825762	0	13.566921	6.6511192	0.89327043	0.59020036	0.065059394	0.10672954	0.40979961	0.041670144	277.59521	183.41232	20.21804	33.167572	127.35047	12.949531	1.948	-1.95	1.948	-1.95	0.14065708	0.1948718	0.89327043	0.59020036	0.065059394	0.10672954	0.40979961	0.041670144	277.59521	183.41232	20.21804	33.167572	127.35047	12.949531	0.14065708	0.1948718	18.367348	8.3471403	4.1352797	11.758735	5.2343583	2.5529938	2.4619772	47.750309	19.12969	9.1993484	5	0	0	1	12	47.512615	0	0	17.742489	176.10197	55.42931	0	1.7551	32.897186	17.204689	23.862217	0	3.185575	66.774551	0	196.83177	0	0	9.8042402	23.862217	69.776344	0	3.185575	35.653934	194.07503	14.202898	0	95.769997	0.76660484	310.76279	429.61246	4.8590002	6.4569621	-175.14781	-1198.6892	210.08054	-8.6921797	8.6596098	-5.7857299	90.994476	33.935963	-1.0468822	45.400692	0.003833102	-6.0370464	-0.041452404	4.514627	0.54603583	7.1808157	46.447575	5.7585831	-175.42769	-1198.0917	146.18394	-9.0281801	8.7347698	-5.8996301	0.34762183	5985.1299	4.2629728	5.2761779	-155.8862	-1167.4879	162.05666	-8.7748499	8.6719503	-5.8442602	574.66638	315.82089	258.84549	507.87555	66.79084	615.21912	504.74872	56.975391	110.47037	0.54957259	0.45042741	0.88377458	0.11622542	1.0705674	0.87833345	333.25018	1.0767791	0.021516232	4.4605346	1.7407196	0.6542896	305.85938
0	O=[N+]([O-])c1ccc(NN=C2C=C(c3ccccc32)c2ccccc2)cc1	265.5	14	0.5	1	7	3.575968	9.0876703	1801	40	18	41	62.062721	1.5137249	15	4	0.090909094	18	44	3	5	0.11363637	23	0	13.793828	11.582904	8.17272	6.8867512	0	341.37	26	0	21	0	0	0	3	2	0	0	29	17.93251	13.940947	12.720346	9.9158163	0	0.42228913	5.8579812	138	1.3036942	1.5444139	-1.5444139	0.17561579	0.16726707	33.4179	70.442986	0	8.6190128	0	6.6995511	0	43.390331	110.29414	0	13.296394	0	33.931049	0	0.87306559	0.62767053	0.10600426	0.12693438	0.37232947	0.020930123	279.46075	200.91191	33.931049	40.6306	119.17945	6.6995511	1.546	-1.543	1.546	-1.543	0.17529108	0.16720673	0.87306559	0.62767053	0.10600426	0.12693438	0.37232947	0.020930123	279.46075	200.91191	33.931049	40.6306	119.17945	6.6995511	0.17529108	0.16720673	19.322235	9	4.54321	12.814275	5.8612952	2.9204793	2.8887789	51.865894	18.314104	9.984026	1	0	0	1	19	9.4210396	0	0	9.4210396	234.18112	54.029701	0	4.6735902	0	27.730593	0	54.120583	9.5567245	16.663008	0	247.00458	0	5.513495	10.21571	7.0856161	16.663008	54.120583	9.5567245	23.401724	247.00458	2.7567475	0	70.209999	0.74027979	320.09137	461.13644	5.8340001	7.4786329	-179.96899	-1235.7966	154.04031	-8.7647896	8.7647896	-1.37054	89.072876	22.994102	-1.9526714	52.262432	0.009258481	-6.5462608	0.065453447	4.5679932	0.38360271	9.1736364	54.215103	7.9881372	-180.1994	-1230.449	147.78867	-8.9565096	8.9565096	-1.34772	1.2938229	7930.3901	4.8198619	7.605535	-164.22716	-1209.228	130.28268	-8.9337797	8.9337797	-1.48432	605.21814	318.84467	286.37344	519.34857	85.869583	492.93387	441.87424	32.471222	51.059628	0.52682602	0.47317395	0.85811794	0.14188203	0.81447309	0.73010743	358.19931	1.030794	0.022903154	4.2965517	2.2218497	0.650231	331.17188
0	O=C1C(=CCC=C2C(=O)C3(C)CCC2C3(C)C)C2CCC1(C)C2(C)C	266	10	0.5	1	5	3.2239928	8.9775095	1482	52	0	57	66.432808	1.1654878	32	8	0.13333334	0	60	4	10	0.16666667	56	0	16.661432	15.844935	9.9803991	9.5721512	1	340.50699	25	0	23	0	0	0	0	2	0	0	28	18.413849	16.413849	11.482835	10.328134	0	0.43513325	5.8073549	154	1.4030763	1.30506	-1.30506	0.12687446	0.22358361	127.96158	8.5307722	0	16.917038	0	0	0	47.923645	136.99588	0	0	0	27.133842	0	0.92575485	0.5802325	0.074245162	0.074245162	0.41976753	0	338.32892	212.05336	27.133842	27.133842	153.40939	0	1.314	-1.3049999	1.314	-1.3049999	0.12633181	0.22375479	0.92575485	0.5802325	0.074245162	0.074245162	0.41976753	0	338.32892	212.05336	27.133842	27.133842	153.40939	0	0.12633181	0.22375479	18.367348	5.287797	2.0110803	15.945212	4.5620337	1.72699	2.9097037	63.421375	36.898624	9.9684677	2	0	0	0	21	27.133842	0	0	0	295.94431	16.917038	0	5.2796998	0	11.375222	47.724434	0	8.8215923	6.37115	0	35.286369	94.342026	199.95609	10.0021	47.724434	0	8.8215923	6.37115	0	129.6284	11.375222	199.95609	34.139999	0.6666972	365.46274	510.73709	3.862	2.1853828	-174.23579	-1467.9395	128.38763	-7.3241801	7.3241801	-1.6057	452.37195	300.15027	1.3670518	89.701385	0.18225224	-6.0552921	-8.0437088	62.644978	0.12473048	8.5045128	88.180794	3.6821599	-174.48055	-1442.7373	288.88391	-9.2657204	9.2657204	0.073399998	0.9116922	6719.1167	4.4421487	2.7289305	-164.59416	-1439.2374	174.79932	-7.3122902	7.3122902	-1.96524	622.92029	427.21762	195.70267	559.24231	63.677971	561.36395	255.39198	231.51497	305.97198	0.68583035	0.31416968	0.89777511	0.10222491	0.90118104	0.40999141	397.6037	0.92137861	0.087216273	4.4675279	1.4412904	1.3193682	369.5625
0	ClC=1C(=O)C(C#N)=C(C#N)C(=O)C=1NCCc1ccccc1	266	12	0.5	1	6	3.326247	8.6129541	1115	36	6	32	56.025833	1.7508073	10	6	0.18181819	6	33	4	6	0.18181819	21	2	12.145782	8.8009653	6.7901988	4.7642369	0	311.728	22	0	16	1	0	0	3	2	0	0	23	16.11252	10.405413	10.595754	6.5412416	0	0.4530769	5.523562	108	1.8854548	1.6749333	-1.6749333	0.12980147	0.17008793	30.253868	28.026482	58.15485	0	16.917038	0	0	10.909853	90.856468	0	35.484978	0	27.270733	0	0.85165632	0.55232036	0.091551155	0.1483437	0.44767961	0.05679255	253.68649	164.52203	27.270733	44.187771	133.35223	16.917038	1.675	-1.678	1.675	-1.678	0.12955225	0.16984506	0.85165632	0.55232036	0.091551155	0.1483437	0.44767961	0.05679255	253.68649	164.52203	27.270733	44.187771	133.35223	16.917038	0.12955225	0.16984506	18.340265	8.7408953	4.3083901	12.809812	5.9912233	2.9128885	3.4884746	41.91193	15.24807	8.3858843	4	0	0	1	14	62.61882	0	0	5.6825762	196.47679	23.61659	0	1.7646379	18.01075	11.375222	47.724434	113.76178	3.185575	31.49691	0	88.215919	0	39.148643	7.9293699	47.724434	62.118713	18.01075	49.01757	0	107.08433	29.8148	39.148643	93.75	0.81165475	297.87427	384.06479	1.551	6.4707208	-165.55916	-996.09625	69.767853	-9.3830996	9.3830996	-2.5680599	52.074329	12.714512	-0.81140679	37.913383	0.000819203	-6.2375979	0.7641502	2.749557	1.6442096	-2.068094	38.724792	5.9166441	-164.91139	-989.88354	68.057159	-9.6675501	9.6675501	-2.4862599	0.58328646	5578.5122	4.2303014	6.1727848	-149.01874	-971.72992	68.083298	-9.3255997	9.3255997	-2.6242399	533.90717	244.93779	288.96936	458.14554	75.761627	410.27081	484.89059	44.031567	74.619781	0.45876476	0.54123521	0.85809964	0.14190038	0.76843101	0.90819269	311.5452	1.0834469	0.005953723	4.0943632	1.5005187	0.31592259	287.71875
0	O=C(O)CCC(C)C1CCC2C(C(=O)O)C(CCC21C)C1(C)CCCCC1C(=O)O	266	13	0.46153846	0.85714287	7	3.4468596	9.5418339	2286	57	0	68	88.977356	1.3084905	38	13	0.18571429	0	70	3	13	0.18571429	67	0	18.601555	16.03517	11.694495	10.411303	0	422.56198	30	0	24	0	0	0	0	6	0	0	32	22.26722	16.26722	14.019416	10.555314	0	0.37005648	6	162	1.855881	2.5554304	-2.5554304	0.1030236	0.1296327	157.98982	0	0	0	30.972517	44.125496	0	60.909191	73.64566	0	0	0	40.700764	23.30262	0.677742	0.46000242	0.14827746	0.322258	0.53999758	0.17398053	292.54468	198.55824	64.00338	139.10139	233.08784	75.098015	2.5580001	-2.556	2.5580001	-2.556	0.1028147	0.12949921	0.677742	0.46000242	0.14827746	0.322258	0.53999758	0.17398053	292.54468	198.55824	64.00338	139.10139	233.08784	75.098015	0.1028147	0.12949921	24.638672	9.469388	4.5778546	22.439112	8.5951357	4.1453505	6.4289074	72.390137	44.415867	11.355136	6	0	0	6	21	0	0	0	0	259.56152	44.125496	81.401527	4.9116998	0	23.236393	71.586647	76.155678	26.464777	0	0	0	188.68405	99.978043	11.19054	71.586647	0	102.62045	0	0	188.68405	23.236393	99.978043	111.9	0.71911836	431.64609	587.61121	4.7379999	10.513959	-239.45052	-2206.6506	-308.2005	-9.5776997	9.5776997	0.36340001	433.04922	236.84004	-2.460031	105.04821	0.11509137	-12.413916	1.5553114	77.339417	0.31844792	12.607853	107.4169	9.9997387	-240.31079	-2148.5647	-250.1862	-9.9987698	9.9987698	0.01341	1.8477805	6780.2153	4.0056825	10.446502	-225.27754	-2180	-308.1265	-9.67383	9.67383	0.24169999	629.80743	419.5127	210.29475	412.08252	217.72495	1073.1135	537.51343	209.21794	535.60004	0.66609675	0.33390325	0.6542992	0.3457008	1.7038754	0.85345674	439.534	1.0117459	0.20657992	3.1337721	2.1803713	1.4243327	417.65625
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccccc1OC	266	12	0.5	1	6	3.3439074	9.3518915	1900	51	12	45	72.652969	1.6145104	17	6	0.125	12	48	5	7	0.14583333	31	0	15.262538	12.196153	8.5679188	5.7320509	0	375.384	28	0	21	0	0	0	3	4	0	0	31	19.836134	14.137464	13.524076	8.1161566	0	0.39893496	5.9541965	152	1.526522	2.410239	-2.410239	0.1136755	0.1486757	65.449585	79.2183	6.6995511	8.6190128	10.324173	25.899061	0	36.764713	73.529427	0	9.4210396	3.8753545	27.133842	10.271297	0.78302753	0.45070902	0.11556516	0.21697247	0.54929101	0.10140731	279.70163	160.99567	41.280491	77.503731	196.20969	36.223236	2.4089999	-2.4089999	2.4089999	-2.4089999	0.11374014	0.14860938	0.78302753	0.45070902	0.11556516	0.21697247	0.54929101	0.10140731	279.70163	160.99567	41.280491	77.503731	196.20969	36.223236	0.11374014	0.14860938	21.240376	9.0133333	4	14.708885	6.1494427	2.7002075	3.2304089	54.803482	25.056519	10.294249	4	0	0	2	15	36.554882	0	0	9.4210396	220.6685	58.71896	13.566921	2.5100999	32.012432	13.274315	47.724434	25.385227	6.37115	91.315216	0	146.3889	17.643185	8.0001755	10.59495	47.724434	27.662895	46.39777	17.985727	8.0001755	141.14548	30.9175	68.281059	91.230003	0.76847053	357.20535	488.48196	3.063	5.7871742	-209.06331	-1589.5443	9.7610703	-8.7824001	8.7824001	-0.90588999	111.28669	31.439562	0.20649758	56.717075	0.055833306	-9.1467628	0.79716128	4.9729495	0.5449236	17.30411	56.510578	5.8504777	-209.5657	-1573.7571	-36.023849	-8.8583002	8.8583002	-0.90834999	0.83965057	5860.2476	3.9511189	5.8128424	-191.16881	-1556.4307	-25.9685	-8.7324104	8.7324104	-0.97460002	614.34247	400.62302	213.71944	511.10208	103.24036	965.10083	514.8501	186.90358	450.25073	0.65211678	0.34788322	0.83194983	0.16805018	1.5709493	0.83805066	379.66541	1.0733403	0.1599423	3.8365479	1.7749869	1.5343424	349.73438
0	O=C(OC=1C2=CC(C=Cc3ccccc3)=C(N)C=C2=NC=1c1ccccc1)C	266	14	0.5	1	7	3.5317082	9.3288527	2084	43	12	47	66.315956	1.4109777	19	7	0.14	12	50	7	8	0.16	31	0	15.423965	13.582904	8.9850121	7.6367512	1	367.42798	28	0	24	0	0	0	2	2	0	0	31	19.509861	16.095648	13.614194	10.8265	0	0.39893496	5.9541965	148	1.3985431	1.8193973	-1.8193973	0.14891449	0.16583899	40.451927	68.623497	23.937576	0	0	14.708499	0	37.385406	147.05885	0	0	8.1863317	13.566921	6.6511192	0.88043135	0.59031135	0.078776278	0.11956862	0.40968868	0.040792342	317.45724	212.84863	28.404373	43.112873	147.7215	14.708499	1.858	-1.857	1.858	-1.857	0.14208826	0.16208939	0.88043135	0.55144542	0.078776278	0.11956862	0.44855455	0.040792342	317.45724	198.83475	28.404373	43.112873	161.73537	14.708499	0.14208826	0.16208939	21.240376	9.8712816	5.2016006	14.382761	6.5790682	3.4277744	3.3794703	58.713066	24.304934	11.020893	2	0	0	1	19	19.249496	0	0	17.742489	259.56152	45.769428	0	4.5172	32.897186	10.502212	34.862103	0	6.37115	29.931635	0	232.11815	17.643185	33.326015	11.19054	34.862103	16.78553	0	19.517254	35.653934	229.36139	28.145395	33.326015	64.68	0.70848942	360.57013	518.6076	5.3470001	3.8182023	-190.16139	-1420.7822	83.720222	-8.5020599	7.7065701	-4.87992	151.08972	41.773449	-1.1585759	51.935387	0.038109645	-4.2142148	1.3074774	43.49477	41.738388	12.540525	53.093964	3.1546488	-190.46956	-1411.1716	57.6884	-8.6775703	7.99471	-5.0490599	0.41245818	8443.5352	4.7937574	4.0259399	-175.39656	-1395.0115	64.889214	-8.6427002	8.0251703	-5.15242	666.29761	398.03989	268.25772	612.98267	53.31496	723.63654	488.49731	129.78217	235.13921	0.59739053	0.40260947	0.91998327	0.080016732	1.086056	0.73315185	400.72089	0.99993157	0.026361467	4.8190074	2.0263753	0.78242439	367.45312
0	O=[N+]([O-])C=1C=CC=2C(=NC(c3cccc(c3)C3N=C4C=C([N+](=O)[O-])C=CC4=C3O)C=2O)C=1	266	16	0.5	1	8	3.7419457	9.6935329	3045	57	6	44	75.578171	1.7176857	12	6	0.125	6	48	10	6	0.125	32	0	16.089777	11.773502	9.3165865	6.7974348	0	428.35999	32	0	22	0	0	0	4	6	0	0	36	22.568186	13.999271	15.329408	9.5656462	0	0.36708876	6.1699252	180	1.2194698	2.6091514	-2.6091514	0.10469776	0.1381921	53.436695	81.02607	0	13.399102	20.648346	13.399102	0	41.181789	36.764713	0	0	0	79.227249	15.535081	0.63676482	0.48702762	0.26722357	0.36323515	0.51297235	0.096011579	225.80836	172.70883	94.762329	128.80978	181.90932	34.047447	2.6099999	-2.609	2.6099999	-2.609	0.1045977	0.13836719	0.63676482	0.48702762	0.26722357	0.36323515	0.51297235	0.096011579	225.80836	172.70883	94.762329	128.80978	181.90932	34.047447	0.1045977	0.13836719	23.728395	9.5679016	4.5186982	15.958412	6.3452468	2.9671452	3.164377	55.933517	18.270485	10.776809	4	0	0	2	18	11.365152	0	0	0	188.37427	111.57734	27.133842	3.44098	0	19.684727	0	160.6044	6.37115	55.942562	0	176.43184	0	0	11.37464	14.171232	33.57106	160.6044	28.742651	0	176.43184	5.513495	0	156.82001	0.84557056	354.61813	506.59286	4.2410002	4.6600027	-247.95323	-1769.011	189.51334	-6.86479	6.86479	-4.79144	167.71875	55.600674	-2.7997696	48.298107	4.0436506	-14.989873	-10.930193	40.611061	61.020809	30.095453	51.097878	0							0.84079641	11014.551	5.0708289	4.488472	-225.05847	-1734.6989	131.41357	-6.9333901	6.9333901	-4.8623199	652.14038	344.54861	307.59174	374.96091	277.17944	890.31366	795.43225	36.95689	94.881424	0.52833509	0.47166494	0.57496965	0.42503035	1.3652178	1.2197255	395.4682	1.2030472	0.097097084	4.4100246	1.9004915	1.3741815	356.0625
0	O=C(Nc1ccc(C)cc1)Nc1ccc(C)cc1	266	12	0.5	1	6	3.2976737	7.9966693	701	22	12	34	48.370377	1.4226582	16	6	0.17142858	12	35	1	6	0.17142858	22	0	10.52705	9.1188021	5.8468585	4.6427345	0	240.306	18	0	15	0	0	0	2	1	0	0	19	12.957819	10.543606	8.6310301	6.4206867	0	0.52150291	5.2479277	88	1.646986	1.4223763	-1.4223763	0.22839704	0.21653031	38.991417	34.123089	0	17.238026	0	0	17.440542	86.514969	53.436695	0	0	13.566921	0	0.27378201	0.88041669	0.587924	0.052910831	0.11958328	0.41207597	0.066672452	230.3042	153.79237	13.840703	31.281246	107.79308	17.440542	1.423	-1.423	1.423	-1.423	0.22839072	0.21644413	0.88041669	0.587924	0.052910831	0.11958328	0.41207597	0.066672452	230.3042	153.79237	13.840703	31.281246	107.79308	17.440542	0.22839072	0.21644413	14.409972	6.9632001	4.8979592	10.248212	4.8433371	3.3510284	2.75753	40.070686	19.769312	7.3327127	1	0	0	2	12	13.566921	0	0	11.365152	189.70193	30.839645	0	3.9474399	0	40.851456	0	0	6.37115	0	0	141.14548	0	96.02774	7.4999399	23.862217	0	0	6.37115	41.534996	141.14548	4.8299561	66.652031	41.130001	0.68485796	261.58545	350.88443	3.0910001	3.1180563	-124.65071	-761.13892	15.25581	-8.5072498	8.5072498	0.17069	47.879234	7.6378932	-6.4847088	34.026844	0.000417034	-3.681597	0.58993888	3.2936485	0.34657574	2.3304935	40.511555	3.0210054	-124.89308	-756.02173	13.56609	-8.6515598	8.6515598	-0.017589999	0.42636749	4072.7112	4.1167974	3.0548418	-114.56182	-743.39832	0.33113	-8.4726801	8.4726801	0.049350001	506.84283	303.12314	203.7197	472.70673	34.136131	431.34424	289.89313	99.403458	141.45111	0.59806144	0.40193859	0.93264949	0.067350522	0.85104138	0.5719586	286.05261	0.93074214	0.004453016	4.5871119	1.3724672	0.30610219	258.1875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=C1N=C(OC1=O)c1ccccc1)C=C1N=C(OC1=O)c1ccccc1	266	18	0.5	1	9	3.8628054	10.220826	4829	61	18	52	88.908463	1.7097782	14	6	0.10714286	18	56	8	8	0.14285715	30	0	19.137745	14.082904	10.927451	7.6307683	0	510.418	38	0	26	0	0	0	4	8	0	0	42	26.810825	16.827698	18.295734	10.898979	0	0.32014427	6.3923173	204	1.2393473	3.1255383	-3.1255383	0.10193929	0.082645513	4.4170794	84.443459	13.399102	25.899061	0	13.399102	29.416998	36.764713	122.54904	0	0	11.365152	100.00345	0	0.65089506	0.61287892	0.25216076	0.34910497	0.38712108	0.096944205	287.47244	270.68234	111.3686	154.18471	170.97479	42.816101	3.1259999	-3.1259999	3.1259999	-3.1259999	0.10204735	0.08253359	0.65089506	0.61287892	0.25216076	0.34910497	0.38712108	0.096944205	287.47244	270.68234	111.3686	154.18471	170.97479	42.816101	0.10204735	0.08253359	29.490931	13.32	7.0875001	19.622412	8.7566862	4.620265	4.5217714	65.911102	26.204899	12.988941	4	0	0	0	20	38.498993	0	0	0	238.20915	154.98387	0	4.1919999	0	39.291363	69.724205	101.87002	12.7423	39.084553	0	211.71822	35.286369	5.513495	13.38468	83.895439	33.57106	101.87002	18.255795	5.513495	211.71822	60.406498	0	168.96001	0.84360492	441.65717	605.04382	5.9260001	2.3330307	-299.24899	-2367.2939	66.586563	-9.76544	9.76544	-2.03247	111.52906	29.3671	-8.8040504	56.252426	0.1158396	4.481936	0.64992362	4.8268561	0.88620836	20.316917	65.05648	2.4709272	-299.91095	-2352.823	36.066292	-9.6579199	9.6579199	-1.97465	0.73852348	13980.798	5.2336297	3.1789296	-272.5304	-2318.7715	1.00634	-9.8189802	9.8189802	-1.99379	768.44818	357.10046	411.34775	500.34372	268.10449	1116.296	1285.873	54.247288	169.57703	0.46470335	0.53529662	0.65110922	0.34889078	1.4526627	1.6733373	477.26022	1.2002774	0.068892345	5.2814713	1.7751907	1.3862463	425.25
0	O=C1C(C)C2CC(O)C3C1(C2O)C(O)CC1C(C)(CCCC31CO)CO	266.20001	9	0.44444445	0.80000001	5	2.8090613	9.188076	1259	66	0	58	77.81456	1.3416303	32	9	0.14754099	0	61	1	9	0.14754099	60	0	15.635515	12.991199	10.006459	8.3952827	0	368.47	26	0	20	0	0	0	0	6	0	0	29	19.06855	13.068549	12.20223	8.4786167	0	0.42228913	5.8579812	156	1.9076595	2.5855234	-2.5855234	0.081155263	0.15256502	100.25901	59.523781	8.458519	0	51.620865	0	0	34.805252	46.196667	0	0	0	13.566921	38.8377	0.7055344	0.37763473	0.14834209	0.2944656	0.62236524	0.1461235	249.24324	133.40654	52.404621	104.02548	219.86218	51.620865	2.586	-2.5829999	2.586	-2.5829999	0.081206493	0.15253581	0.7055344	0.37763473	0.14834209	0.2944656	0.62236524	0.1461235	249.24324	133.40654	52.404621	104.02548	219.86218	51.620865	0.081206493	0.15253581	19.322235	5.9975009	2.0699999	18.643654	5.7783184	1.9922442	4.1434221	61.349377	35.940624	9.3921747	6	0	0	5	19	13.566921	0	0	0	216.18604	8.458519	67.834602	0.091499999	126.92613	5.6876111	43.268166	41.852516	17.643185	0	0	0	94.342026	66.652031	9.2890997	23.862217	126.92613	17.643185	19.405949	0	94.342026	47.540127	66.652031	118.22	0.75092947	353.26871	490.68521	-0.49399999	3.3143702	-213.60596	-1896.8434	-283.2326	-10.06488	10.06488	0.56967998	445.27673	218.26239	-0.57637507	113.43187	0.1292028	-9.1928959	3.9099371	64.992393	3.2657967	44.577438	114.00294	2.3854573	-214.35854	-1846.5571	-207.81232	-10.53497	10.53497	0.34829	0.62395436	4176.9604	3.3668916	2.4912579	-200.63411	-1869.5669	-270.82944	-10.11085	10.11085	0.64376003	531.39728	384.90213	146.49515	355.63022	175.76706	995.35693	378.39697	238.407	616.95996	0.72432089	0.27567914	0.66923606	0.33076394	1.8730937	0.71207923	362.77383	1.0460004	0.20039566	2.8877475	1.773806	1.2927167	352.26562
0	Clc1c(Cl)c(Cl)c2C(=O)c3c([N+](=O)[O-])c(ccc3C(=O)c2c1Cl)C=O	266.5	10	0.5	1	5	2.9974287	9.0499058	1254	54	12	28	51.63805	1.8442161	3	2	0.06666667	12	30	4	2	0.06666667	14	0	14.75608	7.7320509	7.9498515	4.4493589	1	419.00299	25	0	15	4	0	0	1	5	0	0	27	18.626873	9.0495234	11.71732	6.0580783	0	0.42433795	5.7548876	138	2.0024366	1.8017589	-1.8017589	0.16244842	0.1639896	2.2085397	37.263412	6.4739256	26.963404	8.458519	6.6995511	0	24.509808	118.32779	0	0	0	74.631813	0	0.70612413	0.71176183	0.24426459	0.29387587	0.28823814	0.049611285	215.74687	217.46941	74.631813	89.789879	88.067352	15.158071	1.803	-1.799	1.803	-1.799	0.16250694	0.16397999	0.70612413	0.71176183	0.24426459	0.29387587	0.28823814	0.049611285	215.74687	217.46941	74.631813	89.789879	88.067352	15.158071	0.16250694	0.16397999	19.753086	7.197279	2.9266818	17.468399	6.3306332	2.5639057	4.4234409	42.230377	9.0896206	8.9799976	3	0	0	0	17	40.700764	0	0	0	205.15297	57.547638	0	4.9015002	0	18.460838	20.14522	50.935009	87.514526	0	0	49.288795	0	159.35132	9.3190899	78.672264	0	50.935009	15.927875	16.759174	35.286369	11.375222	176.73979	97.029999	1.0621182	305.53674	394.49753	5.1799998	4.0460954	-228.0985	-1388.5682	-27.39646	-10.27827	10.27827	-2.2996299	86.844345	10.35292	-6.8463659	53.549091	0.36540651	-7.1614785	3.5999186	4.5104842	0.50639433	14.466525	60.395458	5.908082	-225.04233	-1376.66	-28.34063	-10.73789	10.73789	-2.26916	0.89363116	6193.3496	3.8446271	4.3745475	-204.5092	-1358.0948	-58.95842	-9.6511297	9.6511297	-2.1704099	520.75812	139.60995	381.14813	376.92352	143.83458	251.71675	685.68549	241.53816	433.96872	0.26808986	0.73191017	0.72379774	0.27620229	0.48336601	1.3167063	318.10034	1.4249531	0.023604324	3.1442564	1.8050805	0.48307407	294.04688
0	O=C1c2ccccc2C(=O)C1=C1Nc2cc(O)ccc2C=C1	266.5	10	0.5	1	5	3.1325552	8.6305265	996	39	12	33	48.597721	1.4726582	11	1	0.027777778	12	36	4	2	0.055555556	20	0	11.459863	9.6961527	6.857923	5.7260675	0	289.28998	22	0	18	0	0	0	1	3	0	0	25	15.26722	11.560114	10.647867	8.0993195	0	0.47938794	5.643856	124	1.4791864	1.6082075	-1.6082075	0.13512814	0.22371583	17.816181	49.055534	8.6190128	16.917038	10.324173	0	0	38.973251	73.529427	0	0	0	27.270733	7.7675405	0.81874806	0.58952028	0.14000027	0.18125194	0.41047969	0.041251663	204.91045	147.54095	35.038273	45.362446	102.73194	10.324173	1.6059999	-1.607	1.6059999	-1.607	0.13511831	0.22401991	0.81874806	0.58952028	0.14000027	0.18125194	0.41047969	0.041251663	204.91045	147.54095	35.038273	45.362446	102.73194	10.324173	0.13511831	0.22401991	15.5232	6.1358657	2.7055893	10.37476	4.0143738	1.7428668	1.8930982	42.520721	14.601277	8.1326771	3	0	0	2	13	27.133842	0	0	5.6825762	151.11061	38.774662	13.566921	3.1642001	25.385227	29.385973	0	0	57.281158	5.9423227	0	141.14548	17.643185	8.0001755	8.2892504	47.724434	25.385227	0	20.742476	20.767498	141.14548	29.018406	0	66.400002	0.76533711	250.27289	377.9903	3.204	3.536834	-157.08685	-1002.6654	-20.269871	-8.4589005	8.4589005	-1.04662	75.220108	24.394691	-1.6284006	43.893398	0.000958084	-3.9673123	-0.17538674	3.6066246	0.61738998	3.4998217	45.521801	3.4150248	-157.34193	-996.35455	-31.388229	-8.39571	8.39571	-0.99444997	0.38005129	4284.8574	3.8485885	3.36165	-145.01073	-984.11218	-36.022881	-8.3558302	8.3558302	-1.10982	496.00833	262.41275	233.5956	398.80002	97.208313	421.43488	375.38812	28.817163	46.046772	0.5290491	0.47095093	0.8040188	0.1959812	0.84965283	0.75681812	283.24951	1.0533401	0.0000461	3.9695568	1.668427	0.02693763	274.64062
0	[S+2]([O-])([O-])(O)c1cc([N+](=O)[O-])ccc1C=Cc1ccc([N+](=O)[O-])cc1[S+2]([O-])([O-])O	266.5	13	0.46153846	0.85714287	7	3.500191	9.3340006	2086	45	12	38	75.679718	1.9915714	10	8	0.20512821	12	39	3	9	0.23076923	24	0	15.123133	7.6188021	9.8844519	4.3867512	0	430.37	28	0	14	0	0	0	2	10	0	2	29	21.275656	9.1209555	12.802567	6.2491498	0	0.38060221	5.8579812	146	2.0407724	2.6669693	-2.6669693	0.11653057	0.11145435	24.509808	67.244583	47.535374	0	0	13.399102	8.3692026	49.019615	0	0	0	64.033043	88.279861	0	0.51963097	0.55556774	0.42030039	0.480369	0.44443226	0.060068626	188.30937	201.33252	152.31291	174.08121	161.05807	21.768305	2.6700001	-2.668	2.6700001	-2.668	0.1164794	0.11131934	0.51963097	0.55556774	0.42030039	0.480369	0.44443226	0.060068626	188.30937	201.33252	152.31291	174.08121	161.05807	21.768305	0.1164794	0.11131934	24.271107	9.4276857	6.4975009	20.489447	7.9061852	5.4232507	5.7854772	47.32793	26.39607	9.2327261	6	0	0	2	14	64.033043	0	0	0	147.3103	104.28677	32.016521	1.0354	45.861504	110.51461	17.166298	101.87002	6.37115	3.1014678	0	105.85911	35.286369	5.513495	9.3929996	110.51461	45.861504	104.97148	6.37115	5.513495	105.85911	35.286369	17.166298	200.38	1.0043159	362.39059	428.52057	2.244	3.1795855	-257.11081	-1736.4399	-155.48451	-10.77715	10.77715	-2.1738901	59.255905	13.528246	-19.469944	31.009439	0.18762344	-22.64522	2.0812306	4.7242885	5.5399632	7.72508	50.479382	3.1525726	-260.27899	-1706.4076	171.73653	-11.01398	11.01398	-2.5613501	0.81015968	8205.8154	4.3665648	2.873986	-235.85483	-1685.6245	-178.05943	-10.88191	10.88191	-2.01091	574.06219	246.56181	327.5004	245.60677	328.45544	658.32001	873.77112	80.938599	215.45107	0.42950362	0.57049638	0.42783996	0.57216001	1.1467746	1.5220844	359.57584	1.3693105	0.049476761	3.6839244	1.8675802	0.81942904	314.29688
0	s1c2sc(c(N=COCC)c2c(N=COCC)c1C(=O)OCC)C(=O)OCC	267	12	0.5	1	6	3.3978732	9.3626738	2027	42	8	50	89.516891	1.7903378	22	16	0.3137255	9	51	4	18	0.35294119	38	0	17.776535	11.983128	10.43413	4.5784273	0	426.51401	28	0	18	0	0	0	2	6	0	2	29	20.518297	12.861443	13.582447	5.1617603	0	0.38060221	5.8579812	134	2.1846797	2.5546725	-2.5546725	0.11156256	0.13078651	61.762375	107.32736	54.522564	39.521236	0	29.416998	0	74.990707	0	6.1606631	0	11.365152	27.133842	10.015024	0.81542379	0.30710682	0.11490334	0.18457621	0.69289315	0.069672875	344.28491	129.66539	48.514019	77.931015	292.55054	29.416998	2.5510001	-2.5539999	2.5510001	-2.5539999	0.1117209	0.13077526	0.81542379	0.30710682	0.11490334	0.18457621	0.69289315	0.069672875	344.28491	129.66539	48.514019	77.931015	292.55054	29.416998	0.1117209	0.13077526	24.271107	12.639889	6.25	21.017565	10.884305	5.3604956	8.1700563	59.161446	40.830555	11.128209	4	0	0	0	16	38.498993	0	0	0	315.22632	52.831127	0	4.7087998	0	15.490929	82.543968	83.705032	50.441235	33.57106	0	2.5729644	0	201.37292	11.1171	91.723984	33.57106	0	2.7168026	8.0864592	0	99.195961	234.40385	95.779999	0.82530308	422.21591	516.79681	3.7720001	6.6774197	-231.18756	-1732.39	-159.01334	-8.1254301	8.1254301	-0.85878003	49.663124	22.368797	-3.0959013	22.368319	0.099040329	-5.6484723	-2.7424419	4.6047926	1.0111607	2.9646177	25.46422	6.2433434	-234.9155	-1723.9092	-180.54878	-8.8943005	8.8943005	-1.10136	1.6286582	7696.249	4.2478867	6.1085629	-213.73114	-1699.0559	-154.10822	-8.7131996	8.7131996	-1.32055	698.75562	530.91943	167.8362	596.88184	101.87383	1354.3755	428.65366	363.08322	925.7218	0.75980699	0.24019298	0.8542068	0.1457932	1.9382677	0.61345291	446.58514	1.1195971	0.028795738	3.9649796	3.2355671	0.67282957	380.95312
0	O=C1Nc2ccccc2C1=C1CCCC1=O	267	7	0.42857143	0.75	4	2.6162057	7.7293282	394	24	6	27	40.2225	1.4897221	11	0	0	6	29	3	1	0.034482758	20	0	8.7472181	7.4307213	5.4427052	4.5344572	0	213.23599	16	0	13	0	0	0	1	2	0	0	18	11.120955	8.4138489	7.7708569	5.7996597	0	0.58587331	5.1699252	88	1.7853159	1.1567516	-1.1567516	0.22246812	0.27799946	45.410259	19.270084	0	17.077532	0	12.949531	0	29.65753	36.764713	0	0	0	27.133842	0.13689101	0.78651708	0.49730778	0.14474882	0.21348292	0.50269222	0.068734102	148.18011	93.692978	27.270733	40.220264	94.707405	12.949531	1.156	-1.1569999	1.156	-1.1569999	0.22231834	0.27830598	0.78651708	0.49730778	0.14474882	0.21348292	0.50269222	0.068734102	148.18011	93.692978	27.270733	40.220264	94.707405	12.949531	0.22231834	0.27830598	11.111111	4.3491125	1.8612126	7.9108353	3.0192335	1.2676864	1.4927912	32.918724	14.601277	6.0461884	2	0	0	1	10	27.133842	0	0	5.6825762	117.28508	28.107601	0	2.1452999	0	28.957146	47.724434	0	3.185575	3.185575	0	73.758316	56.605217	2.7567475	6.08497	47.724434	0	0	6.37115	23.953074	127.17796	10.946395	0	46.169998	0.74865592	188.40038	284.8251	1.3200001	0.67187053	-115.46368	-670.01074	-19.29147	-8.8473101	8.8473101	-1.11698	48.545727	29.414919	-2.7143281	18.665672	0.20054856	-3.7909882	-1.5403486	2.7348723	0.22000471	-0.92993683	21.379999	1.582195	-115.71571	-665.61993	-33.029018	-8.8134403	8.8134403	-1.16566	0.17560899	1710.4304	2.8321905	0.49103463	-106.62747	-655.64313	-35.685749	-8.75179	8.75179	-1.2165999	405.3576	270.18756	135.17001	337.83237	67.52523	312.33682	156.39171	135.01755	155.94513	0.66654128	0.33345872	0.83341813	0.16658187	0.77052176	0.38581172	224.93483	1.0108966	0.028861085	2.8741343	1.6173755	0.48827374	210.9375
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NN=C1c2ccccc2NC1=O)C	267	14	0.5	1	7	3.5664248	9.725091	2854	58	18	50	78.282867	1.5656574	18	5	0.09259259	18	54	5	7	0.12962963	31	0	17.110905	14.005553	10.015273	7.5653839	0	422.444	32	0	25	0	0	0	4	3	0	0	36	22.241911	16.543242	15.558551	10.693506	0	0.36708876	6.1699252	176	1.2875509	2.4764493	-2.4764493	0.11189111	0.14470501	17.213238	92.915283	0	15.318564	10.324173	25.899061	0	67.767296	110.29414	9.4210396	9.4210396	0	27.133842	7.9044313	0.818955	0.58926487	0.089017265	0.18104501	0.41073513	0.092027746	322.35059	231.94179	35.038273	71.261505	161.67032	36.223236	2.4760001	-2.477	2.4760001	-2.477	0.11187399	0.14452967	0.818955	0.58926487	0.089017265	0.18104501	0.41073513	0.092027746	322.35059	231.94179	35.038273	71.261505	161.67032	36.223236	0.11187399	0.14452967	23.728395	10.318048	4.6399999	15.801932	6.7731032	3.0149953	3.3446286	62.808273	25.553726	11.968823	5	0	0	2	17	45.975922	0	0	5.6825762	241.54449	67.855339	13.566921	4.4513001	3.1243138	34.041813	47.724434	25.385227	6.37115	36.511589	0	234.60483	0	41.596256	12.42965	47.724434	33.326015	28.509541	9.5567245	31.524422	229.36139	16.031063	33.326015	94.360001	0.75532228	393.61209	559.28973	4.4650002	7.0081019	-226.9427	-1838.8022	76.099091	-8.71418	8.71418	-0.89656001	135.46484	28.982883	0.78802061	69.11557	0.22687061	-6.6833935	1.4988704	6.6102042	0.73118836	29.030453	68.327545	6.829906	-227.35017	-1830.6854	26.326559	-8.6727695	8.6727695	-0.94894999	1.0450457	7904.8398	4.3257556	6.9069896	-206.68457	-1798.4557	35.839859	-8.6014299	8.6014299	-1.00097	689.85327	394.94958	294.90366	583.82147	106.03181	977.8952	730.47638	100.04593	247.41882	0.57251245	0.42748752	0.84629804	0.15370198	1.4175409	1.0588866	428.46393	1.0663991	0.23785326	3.8925993	2.0227704	1.8984286	396.14062
0	O=[N+]([O-])c1ccc(cc1)C=Cc1[nH0]c2cc([N+](=O)[O-])ccc2[nH0]1c1ccc(C)cc1	267	14	0.5	1	7	3.6381776	9.5246849	2588	48	21	46	75.976357	1.6516598	16	6	0.12244898	22	49	3	7	0.14285715	24	0	15.927401	12.505553	9.0869961	6.7914519	0	400.39398	30	0	22	0	0	0	4	4	0	0	33	21.250347	14.811191	14.418724	9.6261597	0	0.37824166	6.044394	160	1.3727782	2.0518746	-2.0518746	0.1331851	0.14260495	68.515327	76.90519	11.190562	0	0	13.399102	0	94.485641	38.973251	0	0	5.6825762	67.862099	0	0.76938832	0.54906106	0.19507159	0.23061168	0.45093894	0.035540089	290.06998	207.00357	73.54467	86.943771	170.01018	13.399102	2.0539999	-2.052	2.0539999	-2.052	0.1329114	0.14278753	0.76938832	0.54906106	0.19507159	0.23061168	0.45093894	0.035540089	290.06998	207.00357	73.54467	86.943771	170.01018	13.399102	0.1329114	0.14278753	23.168043	10.29244	5.5067639	15.368242	6.7218552	3.5568297	3.4434366	56.996689	23.303312	11.037327	1	0	0	0	18	5.6825762	0	0	0	247.39203	112.55042	0	5.3207202	0	32.855854	0	101.87002	8.69907	0	0	201.12006	35.286369	38.839512	11.44858	14.171232	18.684622	101.87002	8.69907	12.558517	194.07503	35.286369	33.326015	109.46	0.78217918	377.01373	511.89548	6.1750002	6.9634151	-222.76526	-1604.691	145.88937	-9.4567003	9.4567003	-1.7237099	95.729889	10.875078	-8.1281672	60.782745	0.11026118	-3.8813612	1.9655221	6.7224231	0.28033128	15.273861	68.910912	6.8999262	-223.17029	-1592.1116	136.50201	-9.5368099	9.5368099	-1.2000901	1.0225503	10168.124	5.0393748	7.3939099	-202.48018	-1568.4369	88.743042	-9.4786396	9.4786396	-1.74015	658.58862	350.97516	307.61346	476.26697	182.32166	720.90302	631.22284	43.361706	89.680168	0.53292018	0.46707982	0.72316307	0.27683693	1.0946181	0.95844781	398.8801	1.0934125	0.022496799	3.9577687	2.8428903	0.59362304	366.1875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1	267	16	0.5	1	8	3.7140741	9.7243471	3117	47	18	50	85.516891	1.7103378	18	10	0.1923077	18	52	4	10	0.1923077	30	0	16.686335	12.342417	9.4760399	6.8902812	0	434.40799	32	0	22	0	0	0	4	6	0	0	34	23.087212	14.518297	15.329408	9.5656462	0	0.35236704	6.0874629	160	1.599546	2.7874026	-2.7874026	0.10087915	0.11690714	34.877728	88.898232	0	17.238026	25.899061	13.399102	0	61.274521	73.529427	0	0	0	94.995941	0.27378201	0.67209423	0.5606277	0.23214673	0.3279058	0.43937227	0.095759071	275.81793	230.07367	95.269722	134.56789	180.31215	39.298164	2.789	-2.7880001	2.789	-2.7880001	0.10075296	0.1169297	0.67209423	0.5606277	0.23214673	0.3279058	0.43937227	0.095759071	275.81793	230.07367	95.269722	134.56789	180.31215	39.298164	0.10075296	0.1169297	26.602076	13.185255	8.3227043	18.40439	9.0046606	5.6320324	5.1789155	59.934273	25.425726	11.482164	2	0	0	2	18	27.133842	0	0	11.365152	233.79207	120.55936	0	3.86534	0	60.7103	47.724434	101.87002	6.37115	37.736813	0	211.71822	0	11.02699	11.73022	61.895664	0	101.87002	6.37115	47.048492	249.45502	10.517568	0	149.84	0.80554765	410.3858	539.27039	3.928	8.8142643	-251.81697	-1895.6693	24.289709	-9.1291599	9.1291599	-1.81548	89.151688	13.568654	-14.209651	53.922905	0.19178954	-15.764309	2.1033638	6.3410745	3.7561615	13.023896	68.132553	9.4526215	-252.34883	-1874.4041	52.748878	-9.1332903	9.1332903	-1.92597	1.8716577	10599.93	4.939723	9.2342272	-229.30864	-1856.4457	-7.2179298	-9.1563597	9.1563597	-1.71395	707.95837	349.42355	358.53482	506.67828	201.28009	974.5423	999.59509	9.1112652	25.052784	0.49356511	0.50643486	0.71568936	0.28431064	1.3765531	1.4119405	432.9729	1.1131977	0.089832962	4.480082	2.476429	1.3427768	390.23438
0	O=[N+]([O-])c1c(C)ccc2C(=O)c3ccccc3C(=O)c12	267.5	8	0.5	1	4	2.7605031	8.3997641	691	39	12	29	45.748764	1.5775436	9	2	0.064516127	12	31	3	2	0.064516127	16	0	10.544309	8.4641018	5.9850373	4.9880338	0	267.23999	20	0	15	0	0	0	1	4	0	0	22	14.438793	9.8614426	9.5197449	6.8770099	0	0.49991596	5.4594316	110	1.9155573	1.4466822	-1.4466822	0.19729389	0.19811425	21.630316	29.62035	2.2085397	8.458519	8.458519	6.6995511	0	31.002581	61.274521	0	0	0	61.064888	0	0.66919672	0.66549546	0.26501814	0.33080328	0.33450454	0.065785155	154.19482	153.342	61.064888	76.222961	77.075798	15.158071	1.4450001	-1.446	1.4450001	-1.446	0.19723183	0.19847856	0.66919672	0.66549546	0.26501814	0.33080328	0.33450454	0.065785155	154.19482	153.342	61.064888	76.222961	77.075798	15.158071	0.19723183	0.19847856	14.917356	5.6528926	2.390625	9.84375	3.6401515	1.5119901	1.7916371	36.709137	13.010863	7.1149187	2	0	0	0	13	27.133842	0	0	0	139.33015	57.547638	0	2.6786201	0	18.460838	0	50.935009	63.652306	0	0	105.85911	0	36.082764	7.1140399	54.810047	0	50.935009	15.927875	2.7567475	105.85911	11.375222	33.326015	79.959999	0.81105942	230.41779	329.49496	3.1930001	4.2924876	-152.99994	-940.22748	1.3793499	-10.37755	10.37755	-1.83205	67.758415	8.5966349	-2.3847623	46.671371	0.12889832	-6.5178366	2.1038878	3.1458211	1.1683402	7.1118007	49.056133	4.5695915	-153.29869	-934.11438	6.1322498	-10.10404	10.10404	-1.77113	1.1328936	2580.571	3.1074717	4.4642987	-140.87741	-919.05914	-20.90633	-10.44968	10.44968	-1.85806	445.4603	215.4532	230.0071	321.61194	123.84836	311.32986	332.59024	14.553894	21.260384	0.48366421	0.51633579	0.72197664	0.27802333	0.6988948	0.74662155	255.42206	1.1093831	0.013734127	3.1822627	1.6924187	0.37293795	240.89062
0	O=CC=1C(=O)Oc2ccccc2C=1N	267.5	7	0.42857143	0.75	4	2.4806306	7.3405876	274	23	6	21	34.613014	1.6482387	7	2	0.090909094	6	22	3	2	0.090909094	13	0	7.1888466	5.3867512	4.0027752	2.8660254	1	189.17	14	0	10	0	0	0	1	3	0	0	15	10.129392	6.4222851	6.736382	4.0580783	0	0.61744827	4.9068904	72	2.1030161	1.3295733	-1.3295733	0.228219	0.22638954	8.9080906	25.520063	23.711952	18.504883	0	0	14.708499	12.254904	36.764713	0	0	0	29.637598	6.6511192	0.71132857	0.48289061	0.20541346	0.2886714	0.51710939	0.083257936	125.6646	85.308334	36.288715	50.997215	91.353485	14.708499	1.3279999	-1.329	1.3279999	-1.329	0.22816265	0.22648609	0.71132857	0.48289061	0.20541346	0.2886714	0.51710939	0.083257936	125.6646	85.308334	36.288715	50.997215	91.353485	14.708499	0.22816265	0.22648609	10.515555	4.2448978	1.8834721	6.7839298	2.6347528	1.1346656	1.2767128	25.773552	10.824449	5.0007401	2	0	0	1	7	27.133842	0	0	17.742489	89.709534	32.370327	0	0.4743	43.897076	7.7454643	67.869652	0	3.185575	3.185575	0	73.329483	0	5.2434282	4.92484	47.724434	10.999887	0	11.614578	35.653934	70.572739	7.7454643	20.14522	69.389999	0.80676645	176.66182	234.47926	1.3200001	9.0221291	-110.31128	-558.21643	-60.843189	-9.4156303	9.4156303	-1.12352	53.581154	17.903767	0.86307532	29.944468	0.033620164	-7.1811304	0.59644324	2.1965539	0.55134839	2.9063034	29.081392	7.7033963	-110.57774	-555.72382	-66.887077	-9.4295702	9.4295702	-1.2386301	1.1323677	1293.556	2.6149685	7.8777466	-101.25903	-544.5954	-70.897713	-9.4501104	9.4501104	-1.30555	355.9155	202.66208	153.25342	253.93611	101.97939	269.13525	203.67378	49.408669	65.461456	0.56941068	0.43058932	0.71347302	0.28652698	0.75617737	0.57225323	189.30409	1.1017271	0.006312763	2.4343855	1.6000944	0.19341898	171.70312
0	O=CNc1ccc(cc1C)c1ccc(NC=O)c(C)c1	267.5	13	0.46153846	0.85714287	7	3.3304517	8.3155632	882	30	12	36	54.117302	1.5032583	16	7	0.1891892	12	37	2	7	0.1891892	23	0	11.435299	9.6188021	6.2748227	4.7260675	0	268.31598	20	0	16	0	0	0	2	2	0	0	21	14.53517	11.120955	9.6513968	6.4206867	0	0.48464775	5.3923173	98	1.8287377	1.6511304	-1.6511304	0.12854823	0.19894439	38.991417	25.592316	8.5307722	17.238026	45.991791	0	0	95.349129	24.509808	0	0	0	27.133842	0.27378201	0.74119675	0.5192557	0.096638121	0.25880325	0.48074433	0.16216511	210.21147	147.26656	27.407623	73.399414	136.34433	45.991791	1.65	-1.65	1.65	-1.65	0.12848485	0.19878788	0.74119675	0.5192557	0.096638121	0.25880325	0.48074433	0.16216511	210.21147	147.26656	27.407623	73.399414	136.34433	45.991791	0.12848485	0.19878788	16.371881	7.8520408	4.25	11.472034	5.3893499	2.873024	3.0913403	42.632687	20.727312	7.9316807	2	0	0	2	14	27.133842	0	0	11.365152	215.601	13.399102	0	3.1070399	0	36.0215	87.157219	0	6.37115	0	0	112.23026	0	72.165527	8.0725403	47.724434	0	0	6.37115	47.906147	105.85911	0	106.08482	58.200001	0.71267301	283.61087	376.49243	3.0680001	0.16396952	-144.10248	-899.47412	-23.044559	-8.3958302	8.3958302	-0.68627	76.841614	21.797035	-3.5064626	46.674992	0.000555168	-3.5337896	0.30818999	6.6538644	3.9220693	1.4069793	50.181454	0.46145964	-144.39664	-894.56012	-18.7391	-8.99154	8.99154	-0.95835	0.000880429	5056.7173	4.3412127	0.13270268	-132.43828	-882.63739	-38.332409	-8.3907404	8.3907404	-0.75639999	504.14758	277.76572	226.38187	363.57825	140.56935	458.31345	373.53009	51.38385	84.783356	0.55096114	0.44903889	0.72117418	0.27882579	0.90908587	0.74091417	297.38022	0.97100502	0.005659603	4.0052714	1.6583008	0.30131787	276.32812
0	[Cl+3]([O-])([O-])([O-])[O-].[P+]([O-])(c1ccccc1)(c1ccccc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1	267.5	11	0.90909094	10	1	3.2948742	9.792078	2636	55	30	59	92.577217	1.5691054	22	5	0.080645159	30	62	0	5	0.080645159	32	0	21.12673	16.201706	14.117507	9.2974348	0	532.91602	37	0	29	1	0	0	0	6	1	0	40	26.304909	19.597801	17.748169	13.565646	0	0.32120815	6.321928	192	0.0000000273	2.8258772	-2.8258772	0.13039351	0.24205162	0	137.52739	0	0	0	0	16.917038	98.03923	147.05885	14.74075	0	67.279411	0	15.729136	0.79906046	0.68942899	0.1669212	0.20093954	0.31057104	0.034018334	397.36621	342.84738	83.008545	99.925583	154.44443	16.917038	2.829	-2.829	2.829	-2.829	0.1300813	0.24178155	0.79906046	0.68942899	0.1669212	0.20093954	0.31057104	0.034018334	397.36621	342.84738	83.008545	99.925583	154.44443	16.917038	0.1300813	0.24178155	29.969999	14.0625	8.4930611	23.266462	10.835622	6.5089312	6.8136916	76.331444	39.916553	14.703332	5	0	2	0	28	80.504791	0	17.244507	0	378.13187	20.491898	0	4.9886999	23.502996	0	100.00406	0	0	9.5073462	0	405.41885	0	11.008733	13.5439	131.94518	0	0	0	18.338022	388.15005	0	11.008733	98.489998	0.79120708	497.29181	673.5481	8.5760002	34.964935	-278.32736	-2371.335	319.41068	-9.44279	9.44279	-3.8157499	84.21833	3.9697795	-2.9027259	68.060394	0.021380469	-88.00647	-1.0521395	10.185802	21.03643	3.0331151	70.96312	37.127281	-279.05347	-2333.7656	443.67661	-8.9217196	8.9217196	-3.7697001	9.1217403	12822.831	4.9052663	35.505524	-258.66879	-2319.5632	47.636589	-9.8508902	9.8508902	-3.6961501	801.15039	366.19232	434.95807	647.83698	153.31343	1035.9581	1230.4965	68.765755	194.53833	0.45708311	0.54291689	0.80863339	0.1913666	1.2930882	1.5359119	532.57355	1.1149235	0.23185743	4.0004754	2.4385293	1.9262919	477.98438
0	Brc1cccc2c(cccc12)C=NNc1ccc([N+](=O)[O-])cc1	267.5	13	0.46153846	0.85714287	7	3.5372894	8.7075396	1370	35	16	35	60.263599	1.7218171	12	4	0.10810811	17	37	2	5	0.13513513	18	0	13.525738	9.350853	7.6506176	5.3480763	0	370.20599	23	1	17	0	0	0	3	2	0	0	25	16.233841	11.242276	11.147867	7.6742344	0	0.45137304	5.643856	118	1.3919659	1.3613884	-1.3613884	0.19922563	0.1897545	52.416023	50.947281	0	8.6190128	0	6.6995511	0	84.806641	61.274521	0	3.8753545	9.4210396	33.931049	0	0.8395732	0.61959779	0.13895324	0.16042683	0.38040221	0.021473577	261.93884	193.30861	43.352089	50.05164	118.68187	6.6995511	1.363	-1.3609999	1.363	-1.3609999	0.19882612	0.18956649	0.8395732	0.61959779	0.13895324	0.16042683	0.38040221	0.021473577	261.93884	193.30861	43.352089	50.05164	118.68187	6.6995511	0.19882612	0.18956649	17.811199	8.3927336	4.5454545	13.558218	6.3034649	3.3792479	3.7158153	45.875515	16.324484	9.1977968	1	0	0	1	17	9.4210396	0	0	9.4210396	234.91516	47.330151	0	5.0297999	0	24.973845	17.214357	50.935009	3.185575	16.663008	0	184.63287	0	51.46759	9.6685104	7.0856161	16.663008	50.935009	3.185575	31.602757	176.43184	0	63.168449	70.209999	0.88543409	311.99048	418.10678	5.882	7.035984	-171.3427	-1074.028	120.13172	-9.0250902	9.0250902	-1.20503	86.83213	13.339329	-2.1119101	55.079941	0.029336493	-6.1590314	0.92596215	6.1852374	0.26764628	11.27233	57.191849	7.2228022	-171.29549	-1070.3773	125.41484	-9.2129498	9.2129498	-1.22729	1.15553	8969.1963	4.922152	7.3316665	-157.03534	-1050.1603	106.94699	-9.2222605	9.2222605	-1.27518	565.26819	263.83371	301.43445	470.81003	94.458153	359.60535	410.25229	37.600735	50.646935	0.46674079	0.53325921	0.83289677	0.16710326	0.63616771	0.72576576	329.8132	1.2359512	0.061684623	4.0338254	1.532638	1.0018566	299.53125
0	O=C(Nc1cc(cc(NC(=O)C)c1CCNC(=O)c1ccccc1)CCNC(=O)c1ccccc1)C	268	19	0.47368422	0.89999998	10	3.9577396	10.054318	4578	51	18	66	101.11736	1.5320811	30	16	0.23529412	18	68	4	16	0.23529412	46	0	20.389624	16.75663	11.706778	8.6831741	0	486.57199	36	0	28	0	0	0	4	4	0	0	38	25.915638	19.087212	17.329407	11.570517	0	0.32203031	6.2479277	176	1.5281872	3.1298375	-3.1298375	0.08053343	0.11236103	143.62013	51.184631	0	34.476051	25.899061	25.899061	0	93.140587	73.529427	0	0	0	54.267685	0.54756403	0.78786117	0.4407104	0.10907114	0.21213882	0.55928963	0.10306767	395.95084	221.48526	54.815247	106.61337	281.07895	51.798122	3.131	-3.1300001	3.131	-3.1300001	0.080485471	0.11246006	0.78786117	0.4407104	0.10907114	0.21213882	0.55928963	0.10306767	395.95084	221.48526	54.815247	106.61337	281.07895	51.798122	0.080485471	0.11246006	30.540167	16.184	10.596666	22.248398	11.675581	7.5925918	7.2156386	76.891792	39.268211	14.026031	4	0	0	4	22	54.267685	0	0	22.730305	329.569	65.197227	0	3.5483401	36.0215	57.056637	47.724434	36.879158	60.466732	37.736813	0	211.71822	0	72.165527	14.00078	95.448868	0	36.0215	12.7423	41.534996	249.45502	57.914291	66.652031	116.4	0.72301835	502.56421	672.97327	2.908	4.69526	-264.83148	-2259.0957	-73.702583	-8.7133398	8.7133398	-0.26561001	113.56002	24.051979	-7.811336	67.003555	0.2259599	-1.9096297	1.9644197	6.878859	3.2920723	13.435248	74.814896	5.1960111	-265.43161	-2220.1455	-65.885262	-9.3368397	9.3368397	-0.50050002	0.88631159	16383.842	5.8027563	4.1334414	-242.99352	-2224.408	-89.133141	-8.5347605	8.5347605	-0.39403999	816.30768	533.87848	282.4292	683.09766	133.20999	1671.5735	884.00336	251.4493	787.57019	0.65401626	0.34598374	0.83681399	0.16318601	2.047725	1.0829291	525.71356	1.0029181	0.026268788	5.48353	2.3574226	0.88875127	485.15625
0	ClC1=C(C=CC2=[N+](C)c3ccc(C)cc3C2(C)C)CCCC1=CC=C1N(C)c2ccc(C)cc2C1(C)C.[Cl+3]([O-])([O-])([O-])[O-]	268	18	0.94444442	17	1	3.9115376	10.122353	4684	71	12	82	123.46841	1.5057123	40	11	0.12941177	12	85	5	14	0.16470589	68	0	27.190031	22.394823	15.711983	11.504541	0	611.60999	42	0	34	2	0	0	2	4	0	0	45	31.197941	24.543242	19.423595	14.358211	0	0.29071587	6.4918532	230	0.0000000348	2.4854803	-2.4854803	0.085271485	0.1005016	159.80261	55.45002	23.238689	6.6995511	6.6995511	0	0	169.93221	130.56036	14.74075	0	64.77565	0	0	0.88688833	0.60137576	0.10250944	0.11311168	0.39862424	0.010602243	560.42419	380.00897	64.77565	71.475204	251.89043	6.6995511	2.4790001	-2.487	2.4790001	-2.487	0.085518353	0.10052272	0.88688833	0.60137576	0.10250944	0.11311168	0.39862424	0.010602243	560.42419	380.00897	64.77565	71.475204	251.89043	6.6995511	0.085518353	0.10052272	34.865185	13.387755	7.7037039	30.071415	11.503648	6.6022329	8.2364521	96.279716	53.620281	16.838186	4	0	2	0	32	64.77565	0	14.74075	0	511.85373	26.798204	0	8.3051395	3.1243138	4.6558404	100.00406	0	12.7423	78.422882	0	176.43184	56.605217	244.61823	16.24464	101.90315	0	3.1243138	25.370804	5.513495	233.03706	2.7567475	304.89911	74.529999	0.74287373	631.89941	823.30273	11.503	13.347152	-317.72394	-3050.3809	352.11404	-7.86201	7.86201	-2.0078001	122.09703	42.845966	-10.209599	64.760338	0.35262495	-29.24892	-2.9340625	13.817642	1.2520429	3.2545228	74.969933	17.068077	-316.65964	-2990.3931	431.73618	-8.2800598	8.2800598	-2.4235599	3.5540013	23429.062	6.1892805	15.187986	-293.65802	-3021.7251	17.88571	-8.0488396	8.0488396	-2.8957901	926.26825	556.04102	370.22723	828.14435	98.123871	1378.4257	920.75513	185.81378	457.67056	0.60030234	0.39969763	0.89406538	0.10593462	1.4881495	0.994048	654.47375	1.0407338	0.054110203	5.9856791	2.3249927	1.3923647	587.67188
0	ClC(=Cc1cccc(c1)C=C(Cl)c1ccc(C#N)cc1[N+](=O)[O-])c1ccc(C#N)cc1[N+](=O)[O-]	268	18	0.5	1	9	3.896426	9.8697023	3857	55	18	46	83.0252	1.8048956	12	8	0.16666667	18	48	4	10	0.20833333	24	2	18.617838	12.928204	10.210752	7.4521356	0	491.28998	34	0	24	2	0	0	4	4	0	0	36	24.827698	15.672997	16.226784	10.681803	0	0.33644459	6.1699252	172	1.5272169	2.0919907	-2.0919907	0.13422723	0.12347721	24.509808	117.71336	0	0	0	13.399102	0	90.201408	95.928604	0	35.484978	0	67.862099	0	0.81743133	0.65036511	0.15246505	0.18256867	0.34963492	0.03010362	363.83817	289.47708	67.862099	81.2612	155.62227	13.399102	2.0910001	-2.0899999	2.0910001	-2.0899999	0.13438547	0.12344497	0.81743133	0.65036511	0.15246505	0.18256867	0.34963492	0.03010362	363.83817	289.47708	67.862099	81.2612	155.62227	13.399102	0.13438547	0.12344497	28.569445	13.5168	7.75	20.299194	9.4968042	5.402235	5.6699257	62.209515	17.790483	12.742946	2	0	0	0	26	35.484978	0	0	0	319.81165	81.2612	0	6.7201681	0	14.171232	0	197.19221	19.113449	0	0	183.43306	35.286369	83.810783	12.95128	14.171232	62.118713	101.87002	52.316944	12.514709	176.43184	35.286369	78.297287	139.22	0.85396123	445.09937	575.30713	7.7529998	4.4565406	-263.84497	-1932.5366	178.5883	-9.7986898	9.7986898	-1.5546401	104.72977	8.1808901	-5.1325941	53.97789	0.059027459	-7.2422199	1.5729895	5.3022633	0.3189812	35.636703	59.110485	4.9609704	-262.44681	-1915.3191	186.5257	-9.7842503	9.7842503	-1.69833	1.0585042	13323.756	5.2076812	4.5112395	-237.4214	-1891.9274	159.97359	-9.8273401	9.8273401	-1.6608	731.53735	302.67996	428.85742	596.74097	134.79639	632.90381	896.31201	126.17746	263.4082	0.4137587	0.5862413	0.81573546	0.18426453	0.86516947	1.2252443	469.09598	1.1763023	0.038289309	4.8100414	2.1222951	0.94121218	417.65625
0	Brc1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1	268	11	0.45454547	0.83333331	6	3.1710756	8.0134706	660	25	6	25	53.225639	2.1290255	7	2	0.07692308	6	26	4	3	0.11538462	16	0	11.261817	5.309401	6.0211821	2.3213673	0	327.16199	18	1	10	0	0	0	4	2	0	1	19	13.120955	6.2925286	8.5585508	3.2996597	0	0.52150291	5.2479277	90	1.7611339	1.7551935	-1.7551935	0.16045655	0.18038702	8.9517593	30.228168	31.384512	25.857038	6.6995511	25.899061	0	49.019615	43.624847	0	13.296394	0	27.133842	0.27378201	0.7712903	0.50824869	0.1044623	0.2287097	0.49175131	0.1242474	202.36234	133.34848	27.407623	60.006237	129.0201	32.598614	1.7539999	-1.7539999	1.7539999	-1.7539999	0.16077536	0.18072976	0.7712903	0.50824869	0.1044623	0.2287097	0.49175131	0.1242474	202.36234	133.34848	27.407623	60.006237	129.0201	32.598614	0.16077536	0.18072976	14.409972	6.43787	3.9958377	12.777178	5.6655488	3.4969223	4.0216513	34.22155	13.978449	7.1435275	4	0	0	3	6	67.939392	0	0	20.786192	109.11104	52.46479	0	0.59320003	36.0215	31.447065	47.724434	0	0	16.663008	0	73.627838	0	93.90287	7.4808102	47.724434	16.663008	36.0215	0	23.700081	70.572739	13.558836	91.146126	114.68	1.0350264	262.36856	316.09048	0.84399998	3.7056541	-147.04988	-796.6485	33.993111	-9.3368196	9.3368196	-1.68128	48.123161	12.004269	-1.1364124	28.641109	0.000404751	-5.31181	0.44118449	1.6117245	1.37278	5.4244704	29.777521	3.5095463	-148.5278	-797.06134	14.49949	-9.3705502	9.3705502	-1.51632	0.81703812	6593.1069	4.4891448	5.5874548	-132.97337	-774.79346	28.19993	-9.2708197	9.2708197	-1.92978	483.31653	257.18637	226.13017	377.72592	105.5906	451.10486	396.63232	31.056192	54.472565	0.53212821	0.46787179	0.78152907	0.21847092	0.93335289	0.82064712	268.58548	1.3677162	0.0000103	3.4932599	1.4477534	0.011225383	239.20312
0	FC(F)(F)C=1N2N=C(N)C(=NN=C=3C=CC(O)=CC=3)C2=NC(=O)C=1	268.5	12	0.5	1	6	3.3664963	8.8699703	1357	38	0	32	65.629623	2.0509257	8	4	0.11764706	0	34	9	6	0.17647059	25	0	11.689525	6.8867512	6.3973179	3.1487174	0	337.241	24	0	13	0	3	0	6	2	0	0	26	17.482763	8.0769854	11.253038	4.4048314	0	0.43739632	5.7004399	130	1.6244317	2.3839576	-2.3839576	0.18226343	0.15956749	12.254904	29.78545	0	53.018253	10.324173	12.949531	9.0455017	55.719166	0	28.263119	41.408482	0	13.566921	14.418659	0.78520429	0.54630125	0.099680021	0.21479569	0.45369875	0.11511568	220.44937	153.37634	27.98558	60.304787	127.37782	32.319206	2.3840001	-2.3829999	2.3840001	-2.3829999	0.18246645	0.15946287	0.78520429	0.54630125	0.099680021	0.21479569	0.45369875	0.11511568	220.44937	153.37634	27.98558	60.304787	127.37782	32.319206	0.18246645	0.15946287	18.781065	7.3188691	4.2332363	12.878119	4.9286327	2.8137541	2.6446466	38.089344	17.272655	7.3868356	6	0	0	2	9	47.512615	0	0	17.742489	123.81388	63.887829	13.566921	1.0459	32.897186	24.964205	23.862217	25.385227	0	74.774727	0	88.215919	0	44.880341	7.93332	23.862217	114.65668	33.144741	8.0001755	32.897186	88.215919	14.202898	0	116	0.94460839	280.75415	357.01672	3.6047599	9.7640915	-221.47182	-1292.2686	-12.4612	-8.8826504	8.6441898	-6.00667	68.494621	34.909958	-1.8148904	31.195663	0.000127105	-5.6948848	-0.25047672	3.1614556	0.54948294	-0.52210951	33.010555	9.2709751	-221.04741	-1294.0507	-70.924881	-9.2167997	8.4674196	-5.8329	0.14223948	6103.3604	4.2541652	5.252409	-196.93941	-1245.8203	-60.30373	-9.0225496	8.9650898	-6.2486701	517.67102	240.43613	277.23486	396.67612	120.99487	573.19971	660.6507	36.798729	87.450935	0.46445742	0.53554261	0.7662707	0.23372927	1.1072664	1.276198	291.17325	1.2914153	0.004603344	4.0370569	1.6969728	0.27390602	261.14062
0	O=C1OC(=O)C23Cc4ccccc4CC13Cc1ccccc1C2	268.5	9	0.44444445	0.80000001	5	2.8657041	8.8043737	969	50	12	39	50.937237	1.306083	16	0	0	12	43	2	0	0	29	0	12.671974	11.447229	8.0496244	7.2331276	1	304.345	23	0	20	0	0	0	0	3	0	0	27	15.656489	12.949383	11.145414	9.1742172	0	0.47555268	5.7548876	140	1.5596191	1.4680107	-1.4680107	0.18883492	0.17971699	34.123089	34.123089	0	0	0	29.416998	0	43.639412	98.03923	0	0	2.503756	27.133842	0	0.78044939	0.63691211	0.11018538	0.21955061	0.36308792	0.10936524	209.92482	171.31624	29.637598	59.054596	97.663177	29.416998	1.466	-1.4630001	1.466	-1.4630001	0.18894953	0.18045112	0.78044939	0.63691211	0.11018538	0.21955061	0.36308792	0.10936524	209.92482	171.31624	29.637598	59.054596	97.663177	29.416998	0.18894953	0.18045112	15.270233	5.2471604	1.9603475	11.252617	3.8086104	1.4066361	1.8633406	48.274689	21.323313	8.6255589	2	0	0	0	18	27.133842	0	0	0	198.53609	31.920755	0	2.64008	0	15.490929	58.724319	0	12.7423	75.473625	0	141.14548	0	0	8.3664999	58.724319	0	0	12.7423	0	216.61909	15.490929	0	43.369999	0.74120563	268.9794	410.60803	2.698	5.2380567	-162.25279	-1202.3204	-59.622581	-9.6238203	9.6238203	0.051100001	67.036163	10.615237	-2.9672124	44.541409	0.41695321	-5.4057956	0.25403699	5.3352332	0.12848268	5.8732948	47.508621	5.2622042	-162.55363	-1191.3391	-54.478901	-9.6564503	9.6564503	-0.23765001	0.77991354	3155.4128	3.2199194	4.7700033	-151.64247	-1182.7653	-70.666054	-9.6950397	9.6950397	-0.05257	499.02347	263.36548	235.658	404.47174	94.551712	386.09378	344.76767	27.707462	41.326115	0.5277617	0.47223833	0.81052649	0.18947348	0.77369863	0.69088465	300.91061	1.0767319	0.26655957	2.8495708	1.5018305	1.4712166	282.65625
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1ccccc1O)C	268.5	12	0.5	1	6	3.3250992	9.3565941	1895	50	18	46	68.228386	1.4832258	18	6	0.12244898	18	49	3	7	0.14285715	28	0	15.202656	13.005553	8.8347559	7.0653839	0	370.40799	28	0	23	0	0	0	2	3	0	0	31	19.672998	15.38854	13.575387	10.02684	0	0.39893496	5.9541965	150	1.5318003	2.1764646	-2.1764646	0.12295138	0.16465022	15.004698	101.3738	0	0	20.648346	12.949531	0	80.022194	98.03923	0	0	5.6825762	13.566921	15.535081	0.81152636	0.5866397	0.095872194	0.18847364	0.41336033	0.092601441	294.43994	212.84601	34.784576	68.382454	149.97638	33.597878	2.177	-2.1789999	2.177	-2.1789999	0.12310519	0.16429555	0.81152636	0.5866397	0.095872194	0.18847364	0.41336033	0.092601441	294.43994	212.84601	34.784576	68.382454	149.97638	33.597878	0.12310519	0.16429555	21.240376	9.4276857	4.396462	14.31095	6.2506828	2.8816566	3.1947577	57.088272	23.935726	10.756688	4	0	0	2	16	19.249496	0	0	0	239.33595	56.664776	27.133842	5.1321998	28.509541	8.0155315	23.862217	25.385227	3.185575	19.971104	0	234.60483	0	46.839687	11.04546	23.862217	42.170757	28.509541	11.614578	13.513671	229.36139	8.0155315	33.326015	73.129997	0.73095703	362.82239	506.74387	4.2140002	4.4407454	-197.95596	-1523.5764	15.7571	-8.5769396	8.5769396	-0.77701998	121.02068	9.8484497	2.3440652	70.69841	0.12638643	-5.1641879	2.0939784	6.4035587	0.53814512	31.849895	68.354347	4.6541142	-198.33754	-1513.1057	-13.00745	-8.3864498	8.3864498	-0.76990998	0.29572374	6403.3149	4.1577873	4.325798	-182.39456	-1492.4708	-14.11679	-8.5461102	8.5461102	-0.77695	626.51031	363.38953	263.12079	531.38855	95.121742	791.099	573.34021	100.26875	217.75882	0.58002162	0.41997838	0.84817213	0.15182789	1.2627071	0.91513288	385.21091	1.032946	0.059448246	3.9541919	2.2771974	0.96411157	358.59375
0	O=[N+]([O-])C1=CN(C)C(=O)N=C1O	268.5	6	0.5	1	3	2.3698092	6.881063	187	17	0	17	33.512699	1.9713353	5	3	0.17647059	0	17	4	3	0.17647059	13	0	6.0909495	3.0773504	2.9313941	0.53867513	0	171.112	12	0	5	0	0	0	3	4	0	0	12	9.3009653	3.4391575	5.5197444	0.74158162	0	0.65002245	4.5849624	58	2.5883853	1.5582057	-1.5582057	0.22513665	0.2176923	36.034847	25.039335	0	0	10.324173	12.949531	24.140093	0	0	0	5.6825762	13.566921	33.931049	7.7675405	0.39399379	0.35971141	0.32617325	0.60600621	0.64028859	0.27983296	66.75676	60.948086	55.265511	102.67931	108.48798	47.413795	1.559	-1.558	1.559	-1.558	0.22514433	0.21758665	0.39399379	0.35971141	0.32617325	0.60600621	0.64028859	0.27983296	66.75676	60.948086	55.265511	102.67931	108.48798	47.413795	0.22514433	0.21758665	10.083333	3.8062284	2.25	6.5005703	2.3427935	1.3348104	1.2691245	18.641966	10.980035	3.5689948	3	0	0	1	3	19.249496	0	0	0	58.227001	71.020676	13.566921	0.12639999	0	19.854486	0	76.320236	0	52.439465	0	17.214357	0	23.862217	3.83002	30.947832	19.909843	76.320236	2.7567475	0	17.214357	9.644557	32.897186	98.720001	0.96563214	169.43607	177.20206	-0.19599999	4.7274637	-113.0611	-506.02771	-27.564699	-10.48907	10.48907	-1.57032	34.479843	12.921098	-3.4935536	21.824791	0.0000796	-4.9917774	-0.38528201	1.2602187	1.0811698	-1.1410615	25.318344	4.270565	-113.44514	-504.37579	-35.214748	-10.56341	10.56341	-1.68467	0.74882478	969.43579	2.3802321	5.2333031	-100.95264	-489.04605	-67.407417	-10.2907	10.2907	-1.69961	310.78659	167.04282	143.74379	126.16305	184.62355	260.41974	223.95282	23.299026	36.466927	0.53748399	0.46251604	0.40594751	0.59405249	0.83793747	0.72060001	157.74043	1.3519961	0.02044289	2.1448374	1.3463725	0.3066659	126.5625
0	[Cl+3]([O-])([O-])([O-])[O-].O=C(O)c1cc([o+]c(c1)c1ccc(OC)cc1)c1ccc(OC)cc1	268.5	14	0.9285714	13	1	3.4286902	9.0308971	1564	39	18	47	76.610924	1.6300195	17	8	0.16666667	18	48	1	8	0.16666667	29	0	16.620596	11.773502	9.4597988	5.5474348	0	436.79999	30	0	20	1	0	0	0	9	0	0	31	22.31119	13.68987	14.100886	7.8989797	0	0.36176345	5.9541965	148	0.0000000268	2.782681	-2.782681	0.13089509	0.1250276	49.995316	116.29865	0	0	10.324173	14.708499	16.917038	98.03923	0	14.74075	0	67.279411	13.566921	12.775052	0.67304301	0.49777845	0.22578682	0.32695699	0.50222152	0.10117017	279.07394	206.40137	93.621384	135.57109	208.24367	41.949711	2.783	-2.7820001	2.783	-2.7820001	0.13079411	0.12508987	0.67304301	0.49777845	0.22578682	0.32695699	0.50222152	0.10117017	279.07394	206.40137	93.621384	135.57109	208.24367	41.949711	0.13079411	0.12508987	26.253902	12.296376	9.1875	20.722019	9.6213045	7.1445312	6.6457615	55.933479	30.802519	10.571399	6	0	2	2	16	64.77565	0	17.244507	0	250.76817	53.550091	27.133842	4.1349001	21.999775	7.7454643	100.00406	25.385227	27.047791	80.275085	0	193.70064	0	10.486856	9.6796303	133.37363	21.999775	25.385227	13.672431	17.268791	176.43184	7.7454643	70.767738	137.17999	0.85510689	414.64502	510.81332	5.9400001	17.444382	-261.55756	-1853.9358	152.00786	-9.7413397	9.7413397	-3.15323	85.366722	18.95602	-18.014263	51.944584	0.049374513	-34.306637	0.15869623	6.1128197	12.672485	8.1452246	69.958847	18.919603	-261.3912	-1825.3027	222.11646	-9.8364096	9.8364096	-3.2766199	4.6788058	9032.8584	4.5474854	18.930182	-242.12747	-1840.0262	-144.93982	-9.9656897	9.9656897	-3.3951499	667.49451	365.53259	301.96191	448.37384	219.12067	1017.2772	840.05811	63.570656	177.2191	0.54761887	0.45238113	0.67172664	0.32827336	1.5240233	1.2585243	417.57828	1.1914588	0.060744699	4.1621809	2.4957128	1.0258293	366.60938
0	Brc1cccc2c(cccc12)C=CC(=O)O	269.5	8	0.5	1	4	2.8490703	7.6998043	437	23	10	25	37.461365	1.4984546	9	3	0.11538462	11	26	2	4	0.15384616	13	0	9.9382248	7.1188021	5.5584288	4.1487174	0	277.117	16	1	13	0	0	0	0	2	0	0	17	11.543606	8.5436058	7.6815405	5.9494896	0	0.56510133	5.0874629	80	1.9353709	1.0443553	-1.0443553	0.27196282	0.31400144	14.507112	34.123089	0	0	10.324173	14.708499	0	74.760277	61.274521	0	0	0	13.566921	7.7675405	0.79930437	0.68115747	0.092344128	0.2006956	0.31884253	0.10835148	184.66499	157.36926	21.334461	46.367134	73.662872	25.032671	1.045	-1.044	1.045	-1.044	0.27177033	0.31417623	0.79930437	0.68115747	0.092344128	0.2006956	0.31884253	0.10835148	184.66499	157.36926	21.334461	46.367134	73.662872	25.032671	0.27177033	0.31417623	12.456747	5.5576558	3.0297265	10.002202	4.3918824	2.3656163	2.7455308	33.535137	12.086863	6.6933599	2	0	0	2	13	0	0	0	0	178.97063	14.708499	27.133842	3.7734001	0	7.7454643	23.862217	25.385227	3.185575	0	0	131.70332	17.643185	45.954094	6.90418	23.862217	0	25.385227	3.185575	8.2010336	123.50229	25.388649	45.954094	37.299999	0.90277416	231.03214	306.96161	4.243	3.9349964	-120.62148	-635.51367	-21.311029	-9.03549	9.03549	-1.34524	53.338978	5.4644294	-0.96423757	39.638477	0.0000625	-4.7642312	0.66018671	6.0675902	3.2261221	1.5082316	40.602715	3.6000919	-120.55827	-632.57843	-24.679529	-9.0041704	9.0041704	-1.08058	0.49047768	3647.8652	3.6281717	3.8600667	-113.56632	-625.27576	-24.01008	-9.1147604	9.1147604	-1.37543	438.00458	170.2749	267.72971	332.69293	105.31165	177.93727	279.5098	97.454796	101.57253	0.38875139	0.61124861	0.75956494	0.24043505	0.4062452	0.63814354	240.21358	1.2074815	0.00000362	2.9004653	1.7887998	0.005518449	229.5
0	N#CC(=Cc1ccccc1C)c1[nH0]c2ccccc2[nH0]1C	269.5	10	0.5	1	5	3.1239362	8.501029	914	33	15	36	47.700405	1.3250113	15	5	0.13157895	16	38	1	6	0.15789473	20	1	12.037793	10.696153	6.7972984	5.2320509	0	273.33899	21	0	18	0	0	0	3	0	0	0	23	14.819627	12.53517	10.202708	7.4350882	0	0.48250595	5.523562	110	1.6333568	1.3051413	-1.3051413	0.11641872	0.24989969	48.831005	53.996117	20.299505	11.190562	0	0	0	59.92947	73.529427	0	17.742489	5.6825762	0	0	0.98048574	0.53874773	0.019514265	0.019514265	0.46125227	0	285.51859	156.88396	5.6825762	5.6825762	134.31718	0	1.309	-1.304	1.309	-1.304	0.11611918	0.25	0.98048574	0.53874773	0.019514265	0.019514265	0.46125227	0	285.51859	156.88396	5.6825762	5.6825762	134.31718	0	0.11611918	0.25	15.879017	7.0507812	3.3471074	10.230611	4.4322309	2.064333	2.1592584	44.981895	20.358105	8.4928312	2	0	0	0	15	23.425066	0	0	0	232.50949	24.589664	0	4.3051038	0	18.684622	0	47.661102	8.69907	0	0	148.61932	17.643185	66.223206	8.5657997	0	49.743977	0	25.300816	7.4738488	141.14548	17.643185	66.223206	41.610001	0.68509996	291.20114	398.97684	4.0180001	2.296983	-135.6725	-924.61487	141.61288	-8.9379997	8.9379997	-0.59970999	57.048615	4.3462915	0.79039544	39.471092	0.032746352	-1.0536257	0.0179691	4.0253	0.17134635	9.1552162	38.680695	2.6767209	-135.83597	-919.78046	111.17034	-8.8732796	8.8732796	-0.57490999	0.4255515	3795.0317	3.7261207	2.5378368	-123.50147	-902.69403	116.17291	-8.9412699	8.9412699	-0.73616999	526.63428	307.03732	219.59698	515.65454	10.979758	401.91183	286.35446	87.440331	115.55738	0.58301806	0.41698194	0.97915107	0.020848922	0.76317066	0.54374444	309.08475	0.95002151	0.048769232	3.7365892	1.691406	0.82517928	287.71875
0	O=C(N1c2cc3CCC(N(c3cc2CCC1C)C(=O)c1ccccc1)C)c1ccccc1	269.5	15	0.46666667	0.875	8	3.5858998	9.7205372	2814	59	18	60	81.201561	1.3533593	28	6	0.09375	18	64	2	6	0.09375	44	0	18.622255	16.911331	11.473445	9.6543713	0	424.54398	32	0	28	0	0	0	2	2	0	0	36	22.241911	19.087212	15.541714	12.387013	0	0.36708876	6.1699252	176	1.3214916	2.0106125	-2.0106125	0.1288837	0.15176465	83.823509	59.715405	0	0	0	25.899061	0	150.24712	73.529427	0	0	0	27.133842	0	0.8738358	0.5969106	0.064550847	0.12616418	0.40308943	0.061613332	367.31546	250.91037	27.133842	53.032902	169.43797	25.899061	2.0139999	-2.01	2.0139999	-2.01	0.12859981	0.1517413	0.8738358	0.5969106	0.064550847	0.12616418	0.40308943	0.061613332	367.31546	250.91037	27.133842	53.032902	169.43797	25.899061	0.12859981	0.1517413	23.728395	10.318048	4.7662525	17.654928	7.5986524	3.4847093	4.1923018	71.754204	36.485798	12.747829	2	0	0	0	24	27.133842	0	0	0	333.98608	39.298164	0	5.6495399	6.2486277	10.517568	7.9639373	0	60.466732	37.736813	0	211.71822	37.736813	72.165527	12.8511	47.724434	0	6.2486277	20.706238	5.513495	287.19183	10.517568	66.652031	40.619999	0.69202495	420.34836	613.48077	5.9000001	0.086735226	-217.85779	-1924.2894	17.09832	-8.1399097	8.1399097	0.029859999	127.9397	10.285966	-1.2958043	81.501595	0.24645822	1.3406883	2.7938716	11.20457	0.33825547	21.907238	82.797401	0.13197728	-218.2682	-1908.7552	32.083141	-8.5907097	8.5907097	-0.15783	0.012354684	9948.8047	4.8408775	0.10995908	-202.09727	-1892.3518	-8.4367599	-8.1483202	8.1483202	-0.12995	708.83673	437.80142	271.03531	658.58295	50.253777	881.73206	544.78094	166.76613	336.95111	0.61763364	0.38236633	0.92910385	0.070896126	1.2439142	0.76855636	450.07816	0.98756278	0.066835374	4.746325	1.7532208	1.2270455	429.89062
0	[nH0]1cccc2ccc3ccc4ccc5ccc6ccccc6c5c4c3c12	270	10	0.5	1	5	3.0347211	9.1598701	1397	52	26	41	44.959869	1.0965822	15	0	0	31	46	0	0	0	15	0	14.107468	13.660254	8.9072323	8.4254265	0	329.40198	26	0	25	0	0	0	1	0	0	0	31	17.087212	16.380104	12.898979	11.990731	0	0.44217172	5.9541965	154	1.361834	1.0811348	-1.0811348	0.076730661	0.23525937	23.371534	70.680344	0	0	0	0	0	25.506142	159.31375	0	0	0	5.6825762	0	0.98002988	0.66947657	0.019970091	0.019970091	0.33052343	0	278.87177	190.50247	5.6825762	5.6825762	94.051872	0	1.076	-1.0779999	1.076	-1.0779999	0.077137545	0.23562153	0.98002988	0.66947657	0.019970091	0.019970091	0.33052343	0	278.87177	190.50247	5.6825762	5.6825762	94.051872	0	0.077137545	0.23562153	16.90947	6.8052931	2.7036734	10.942169	4.3194308	1.6924169	1.8178439	55.101894	17.718105	10.592855	1	0	0	0	24	5.6825762	0	0	0	261.4953	6.6995511	0	6.8476	0	16.78553	0	0	0	0	0	289.51974	0	0	11.1767	0	16.78553	0	0	25.300816	264.21893	0	0	12.89	0.68642503	284.55435	479.88049	6.9879999	1.4733839	-156.61977	-1268.1553	139.55624	-8.2412205	8.2412205	-0.77253002	127.21602	5.9401517	1.4323199	83.574089	0.22598591	0.43224025	-0.21291982	16.030466	0.031323213	21.658243	82.141769	1.4764109	-156.6351	-1258.21	129.7088	-8.1413603	8.1413603	-0.83824003	0.25325444	3555.6436	3.2854586	1.424283	-145.39435	-1243.7988	129.81448	-8.3790703	8.3790703	-0.89251	535.53473	293.73209	239.02107	531.70062	3.8340852	316.05573	257.66473	54.711025	58.391022	0.54848379	0.44632229	0.99284065	0.007159359	0.59016854	0.48113543	326.69553	1.0023167	0.15760376	2.6824191	2.4788189	1.0649027	328.64062
0	Brc1ccccc1NN=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O	270	13	0.46153846	0.85714287	7	3.4334567	9.3374109	1976	50	12	42	76.099213	1.811886	14	5	0.11111111	12	45	5	6	0.13333334	28	0	16.188114	10.618802	9.0573902	5.1547008	0	440.25699	28	1	19	0	0	0	5	3	0	0	31	19.836134	12.430357	13.486071	7.2996597	0	0.39893496	5.9541965	152	1.4644015	2.4422324	-2.4422324	0.12020867	0.14672776	40.495594	58.189251	6.6995511	23.937576	10.324173	25.899061	0	80.389565	61.274521	0	22.717434	3.8753545	27.133842	7.7675405	0.79658455	0.55100715	0.10517053	0.20341542	0.44899282	0.098244898	293.70349	203.15825	38.776737	74.999969	165.54521	36.223236	2.4430001	-2.441	2.4430001	-2.441	0.12034384	0.14666121	0.79658455	0.55100715	0.10517053	0.20341542	0.44899282	0.098244898	293.70349	203.15825	38.776737	74.999969	165.54521	36.223236	0.12034384	0.14666121	21.240376	9.0133333	4.1259766	16.100271	6.7570534	3.0688751	3.885371	53.731102	21.810898	10.51903	5	0	0	3	13	45.975922	0	0	18.842079	210.66156	61.155785	13.566921	2.7218001	21.012543	33.919292	47.724434	25.385227	3.185575	69.408775	0	149.444	0	51.46759	11.09022	47.724434	33.326015	46.39777	6.37115	31.700256	141.14548	16.031063	78.85128	106.39	0.90072912	368.70346	488.77847	3.2079999	6.7136307	-215.52911	-1571.566	76.233589	-8.5669699	8.5669699	-0.99299997	105.99178	29.245346	2.1759028	56.927082	0.050588306	-8.7568178	0.84449297	4.981245	0.89611441	13.943021	54.751179	6.3032312	-215.67734	-1562.6849	34.665119	-8.7798004	8.7798004	-1.0345401	0.90047687	8066.2612	4.2803869	6.1560392	-195.52748	-1533.0142	43.457649	-8.62535	8.62535	-1.07258	620.46851	323.3421	297.12637	515.77899	104.68951	789.9248	725.28546	26.215748	64.639328	0.52112579	0.47887424	0.83127344	0.16872656	1.2731103	1.168932	380.91617	1.2726489	0.12283581	3.6239018	2.2314804	1.270103	345.9375
0	Brc1cc(Br)c(NN=C(C#N)C=2=Nc3ccccc3N=2)c(Br)c1	270	12	0.5	1	6	3.3667099	8.7437592	1259	35	6	30	52.587345	1.7529116	7	4	0.125	6	32	5	5	0.15625	20	1	16.144838	7.9641018	8.7432404	3.9820509	0	496.96799	23	3	15	0	0	0	5	0	0	0	25	16.396976	9.5685492	11.079719	5.6910715	0	0.45137304	5.643856	120	1.5196456	1.435102	-1.435102	0.17916201	0.16797352	6.7566237	45.690971	20.299505	15.318564	0	11.190562	0	136.26932	68.134659	0	31.038883	11.365152	0	0	0.9348222	0.71318555	0.032841165	0.065177828	0.28681445	0.032336663	323.50851	246.80801	11.365152	22.555716	99.256226	11.190562	1.3200001	-1.321	1.3200001	-1.321	0.16969697	0.14458743	0.98064071	0.71318555	0	0.01935927	0.28681445	0.01935927	339.36469	246.80801	0	6.6995511	99.256226	6.6995511	0.16969697	0.14458743	17.811199	7.9200001	4.1587901	16.705675	7.4058614	3.8798842	5.3791265	45.717552	15.482449	9.6465158	4	0	0	1	14	38.528683	0	0	9.4210396	263.9722	26.798204	0	4.9965739	0	26.158472	0	51.214245	0	50.234066	0	115.02442	0	140.61903	10.47777	0	81.293419	3.5531414	16.601746	29.810289	105.85911	8.2702427	137.86227	72.900002	1.1346806	346.06424	437.9805	4.2649999	3.6717434	-178.01753	-1060.1438	247.94048	-9.0255899	9.2167902	-6.1479702	157.84241	48.589737	4.1562881	36.962742	2.1878703	-3.7650218	-4.5727062	47.939011	82.098648	26.73576	32.806454	4.0061769	-177.36623	-1062.5588	196.14256	-9.1604404	9.2509003	-6.1528602	0.36084154	9497.6484	4.3716345	4.2241659	-162.65051	-1038.2046	225.56482	-9.1594601	9.4218597	-6.3341398	603.85394	177.33844	426.51553	598.1087	5.7452855	234.08673	563.427	249.17709	329.34027	0.29367769	0.70632231	0.99048561	0.009514363	0.38765454	0.93305176	353.41513	1.4780405	0.041119728	4.2472959	1.555858	0.86126661	336.23438
0	O=[N+]([O-])c1cccc(NN=C2C(=O)NC(=O)NC2=O)c1	270	11	0.45454547	0.83333331	6	3.2505693	8.3300781	877	29	6	27	52.291916	1.9367377	7	3	0.10714286	6	28	5	4	0.14285715	17	0	9.7450695	5.309401	5.2197084	2.3213673	0	277.19598	20	0	10	0	0	0	5	5	0	0	21	14.698306	6.2925286	9.4692345	3.2996597	0	0.48464775	5.3923173	100	1.7999835	2.3015504	-2.3015504	0.14318579	0.11866958	31.209358	21.089579	0	25.857038	6.6995511	32.598614	17.440542	12.254904	12.254904	0	13.296394	13.566921	61.338673	0	0.46833256	0.45520535	0.30251873	0.53166741	0.54479462	0.22914872	115.96218	112.71179	74.905594	131.6443	134.89468	56.738708	2.303	-2.3010001	2.303	-2.3010001	0.14329135	0.11864407	0.46833256	0.45520535	0.30251873	0.53166741	0.54479462	0.22914872	115.96218	112.71179	74.905594	131.6443	134.89468	56.738708	0.14329135	0.11864407	16.371881	7.3198571	4.4963264	11.154132	4.8763199	2.9463348	2.7195556	31.777552	13.762449	6.2787414	4	0	0	3	5	50.121803	0	0	20.786192	67.262009	97.369308	0	-0.27129999	36.0215	43.078117	47.724434	50.935009	0	16.663008	0	70.572739	0	29.375711	6.58355	78.672264	16.663008	86.956512	0	23.401724	70.572739	18.104271	0	145.48	0.93134332	247.60648	297.63031	0.162	2.7331383	-173.83571	-959.87079	-22.00551	-9.8376799	9.8376799	-1.67698	51.26836	15.852604	-11.546899	25.328215	0.000337165	-11.193255	0.99581838	2.0078127	1.5230875	7.0835724	36.875114	3.0011194	-174.28232	-958.0368	-27.5574	-9.9465103	9.9465103	-1.70535	0.98749161	4273.6089	3.9264848	2.4681511	-154.74326	-931.79462	-58.749142	-9.6522102	9.6522102	-1.77341	454.79181	235.53145	219.26036	204.39632	250.39549	542.42896	504.5181	16.271086	37.910831	0.51788849	0.48211151	0.44942832	0.55057168	1.1926972	1.1093385	252.63109	1.2733666	0.000025	3.592386	1.5426909	0.017974952	217.6875
0	O=C1NC(=O)C(=Cc2oc(cc2)c2ccccc2)C(=O)N1	270	12	0.5	1	6	3.3149736	8.4655571	989	30	11	31	51.757446	1.669595	10	2	0.060606062	11	33	4	3	0.090909094	18	0	10.751796	8.1188021	6.1693382	4.1487174	0	282.255	21	0	15	0	0	0	2	4	0	0	23	14.819627	9.6983061	10.13103	5.9494896	0	0.48250595	5.523562	110	1.5022237	2.1036656	-2.1036656	0.1566191	0.21648355	2.2085397	34.123089	19.125578	17.238026	0	25.899061	17.440542	36.764713	61.274521	0	0	13.566921	27.407623	2.503756	0.66291165	0.5494709	0.16881344	0.33708835	0.4505291	0.16827492	170.73447	141.51753	43.478302	86.817902	116.03484	43.339603	2.102	-2.1029999	2.102	-2.1029999	0.1565176	0.21635759	0.66291165	0.5494709	0.16881344	0.33708835	0.4505291	0.16827492	170.73447	141.51753	43.478302	86.817902	116.03484	43.339603	0.1565176	0.21635759	15.879017	7.0507812	3.8548484	10.47739	4.5456629	2.4410677	2.2679374	38.475929	17.04207	7.4958372	3	0	0	2	10	40.700764	0	0	11.365152	130.88504	62.760399	0	1.696	36.0215	15.347524	47.724434	0	5.4488211	12.692922	0	132.13669	17.643185	23.862217	7.38024	81.093994	0	36.0215	8.6343956	8.6343956	123.50229	32.990707	0	88.410004	0.80642587	257.55237	350.00739	1.441	3.8745484	-162.67079	-989.88171	-45.902039	-8.8820496	8.8820496	-1.55585	37.651859	11.555528	-14.917275	15.167048	0.13818024	-9.2013731	0.22828494	2.1385086	0.76864421	8.4243097	30.084324	4.2546296	-163.06845	-984.99896	-78.164619	-8.8812304	8.8812304	-1.48566	0.58686769	3845.3875	3.6910441	3.4661939	-148.69006	-966.84033	-74.248878	-8.9550505	8.9550505	-1.60868	484.35852	257.08145	227.27705	342.1777	142.18082	540.38519	477.96365	29.804396	62.421562	0.5307669	0.46923313	0.70645541	0.29354456	1.115672	0.98679727	279.55664	1.1206849	0.020512387	3.4949093	1.8698697	0.50054604	251.85938
0	Brc1cccc2cc(ccc12)C=NNC(=O)N	270	10	0.5	1	5	3.1458993	7.8329954	572	23	10	27	47.388245	1.7551202	10	4	0.14285715	11	28	2	5	0.17857143	15	0	10.438225	6.5414519	5.7273116	3.520726	0	292.13599	17	1	12	0	0	0	3	1	0	0	18	12.250712	7.8364987	8.1647034	5.0244045	0	0.54234898	5.1699252	84	1.7470225	1.3888127	-1.3888127	0.24026531	0.25246853	2.2522078	46.603619	0	25.857038	0	0	17.440542	74.760277	49.019615	0	9.4210396	17.442276	0	6.6511192	0.83349645	0.63057029	0.096586943	0.16650356	0.36942974	0.069916621	207.91379	157.29433	24.093395	41.533936	92.153404	17.440542	1.388	-1.3890001	1.388	-1.3890001	0.24063401	0.25269979	0.83349645	0.63057029	0.096586943	0.16650356	0.36942974	0.069916621	207.91379	157.29433	24.093395	41.533936	92.153404	17.440542	0.24063401	0.25269979	13.432098	6.25	3.7288942	10.85078	4.9762869	2.9348223	3.17627	34.93993	13.18007	6.9854674	2	0	0	2	12	22.987961	0	0	27.163528	167.65315	17.440542	0	2.6777999	50.785416	4.8299561	17.214357	0	3.185575	16.663008	0	114.06014	0	69.816307	7.2685099	23.862217	16.663008	17.888229	3.185575	41.098221	105.85911	4.8299561	63.168449	67.480003	0.9143244	249.44774	319.51022	3.3740001	3.7285759	-128.67152	-709.88898	48.608311	-8.9982405	8.9982405	-0.86008	54.044304	9.3944855	-5.4289536	31.216438	0.027306711	-3.3957317	0.57553256	3.7552152	0.89606196	9.075326	36.64539	3.8564796	-128.59439	-705.47363	41.876041	-8.9949303	8.9949303	-0.93752998	0.55447483	3963.1682	3.683229	3.6704314	-117.43089	-692.46478	49.562271	-9.0660295	9.0660295	-0.98993999	468.04507	221.31325	246.73183	392.75458	75.290504	307.1828	342.71051	25.41857	35.527706	0.47284603	0.52715397	0.83913833	0.16086166	0.65631026	0.73221689	261.82611	1.2544756	0.043038256	3.3664889	1.4200848	0.69840044	232.875
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Cc1ccccc1NC(=O)C)C=Cc1ccccc1NC(=O)C	270	16	0.5	1	8	3.8082829	10.072167	4271	55	18	58	95.934196	1.6540378	22	12	0.2	18	60	6	14	0.23333333	36	0	19.426821	15.082904	10.716527	8.1307678	0	486.48398	36	0	26	0	0	0	4	6	0	0	38	26.241911	17.672998	17.150774	11.387013	0	0.32203031	6.2479277	180	1.6417981	2.8901634	-2.8901634	0.09849523	0.11274319	76.486771	84.443459	0	17.238026	25.899061	13.399102	0	65.691597	98.03923	0	0	0	94.995941	0.27378201	0.71757144	0.54358554	0.19995031	0.28242856	0.45641446	0.082478255	341.89908	259.00055	95.269722	134.56789	217.46642	39.298164	2.8900001	-2.8900001	2.8900001	-2.8900001	0.098615915	0.11280277	0.71757144	0.54358554	0.19995031	0.28242856	0.45641446	0.082478255	341.89908	259.00055	95.269722	134.56789	217.46642	39.298164	0.098615915	0.11280277	30.540167	14.963017	9.3134766	21.012146	10.175807	6.2822614	5.9393206	69.641449	29.798553	13.23997	2	0	0	2	22	27.133842	0	0	11.365152	297.02606	120.55936	0	5.7606001	0	60.7103	47.724434	101.87002	12.7423	0	0	176.43184	70.572739	77.679024	13.90982	61.895664	0	101.87002	12.7423	47.048492	176.43184	81.090302	66.652031	149.84	0.77814573	476.46698	625.18365	5.632	8.0959702	-276.37216	-2255.616	53.57732	-8.9255199	8.9255199	-1.63915	134.58417	29.531891	-14.46275	58.139595	0.10352349	0.42676398	2.1174111	6.3758421	2.5743103	38.31591	72.602348	8.4369879	-276.96579	-2237.7432	66.976837	-9.42307	9.42307	-1.6676199	1.6954062	12800.109	5.1294708	7.980453	-252.50955	-2215.7236	12.73906	-8.7368498	8.7368498	-1.73303	769.97046	430.01337	339.95709	539.91528	230.05521	1242.7386	982.47601	90.056274	260.26263	0.55848032	0.44151965	0.70121557	0.29878446	1.6140082	1.2759918	491.83127	1.0971905	0.018471722	4.8441453	2.5847673	0.65837127	443.39062
0	O=C1c2ccccc2C(=O)C1=C1Nc2ccc(cc2C=C1)c1ccccc1	270.5	14	0.5	1	7	3.5558689	9.1882553	1903	48	18	42	55.834873	1.3294017	15	1	0.021739131	18	46	4	2	0.043478262	24	0	14.399401	13.082904	8.7950001	7.8867512	0	349.38898	27	0	24	0	0	0	1	2	0	0	31	18.380104	15.672997	13.220346	11.249149	0	0.41972107	5.9541965	152	1.2111257	1.6204494	-1.6204494	0.12282237	0.17677188	17.816181	61.923943	8.6190128	16.917038	0	0	0	43.390331	134.80394	0	0	0	27.270733	0	0.91223973	0.66120946	0.087760277	0.087760277	0.33879057	0	283.47046	205.46501	27.270733	27.270733	105.27618	0	1.618	-1.618	1.618	-1.618	0.12299135	0.17676143	0.91223973	0.66120946	0.087760277	0.087760277	0.33879057	0	283.47046	205.46501	27.270733	27.270733	105.27618	0	0.12299135	0.17676143	18.992716	8.0246916	3.5446153	12.444885	5.1644049	2.2507544	2.3803861	54.945896	18.974106	10.477304	2	0	0	1	20	27.133842	0	0	5.6825762	234.57016	30.316141	0	5.1255999	0	29.385973	0	0	57.281158	5.9423227	0	235.73254	17.643185	2.7567475	10.66637	47.724434	0	0	15.499047	27.138649	229.36139	29.018406	0	46.169998	0.72121948	310.74118	484.44196	5.4720001	2.9574196	-178.86249	-1282.6152	52.105839	-8.3580799	8.3580799	-1.08225	100.53993	25.424465	-0.82268572	64.254631	0.000694953	-3.7310276	-0.33333421	7.6709504	3.4600863	3.5225258	65.077324	2.869369	-179.04488	-1270.8612	42.274689	-8.4075699	8.4075699	-1.04162	0.2735683	8315.5605	4.8785543	2.7985029	-165.7487	-1259.8949	33.54694	-8.2905397	8.2905397	-1.17237	595.57355	296.42157	299.15198	547.3418	48.23175	479.61011	484.02786	2.730391	4.4177728	0.49770775	0.50229222	0.9190163	0.080983698	0.80529118	0.81270885	353.35226	0.9954102	0.000034	5.1047382	1.6149966	0.02975486	351
0	O=C1N=CN=C2N(NC=C21)c1ccccc1OC	270.5	8	0.5	1	4	2.8404255	8.0628929	565	29	6	28	48.367107	1.7273967	10	3	0.1	6	30	4	3	0.1	20	0	9.6222391	6.9641018	5.355629	2.6160254	1	242.23799	18	0	12	0	0	0	4	2	0	0	20	12.53517	8.1293917	8.8088617	3.7247448	0	0.53921634	5.321928	96	1.7262027	1.6605413	-1.6605413	0.17061704	0.20825291	41.743572	43.031178	33.960831	19.809576	0	12.949531	0	24.509808	24.509808	0	5.6825762	9.5579309	13.566921	2.503756	0.83358973	0.34651411	0.11055129	0.16641025	0.65348589	0.055858962	193.24734	80.330803	25.628607	38.57814	151.49469	12.949531	1.6619999	-1.6619999	1.6619999	-1.6619999	0.17027678	0.20818292	0.83358973	0.34651411	0.11055129	0.16641025	0.65348589	0.055858962	193.24734	80.330803	25.628607	38.57814	151.49469	12.949531	0.17027678	0.20818292	13.005	5.5510206	2.4000001	8.515461	3.534272	1.4964952	1.6719975	33.791931	17.766069	6.4550452	3	0	0	1	8	24.932074	0	0	9.4210396	146.19096	41.801922	0	0.8707	31.889908	7.5867038	40.647747	0	0	72.140503	0	87.787094	0	8.0001755	6.7625699	23.862217	44.570946	20.89002	8.4290028	2.7567475	87.787094	7.5867038	52.169399	66.290001	0.79195577	231.82549	305.87314	1.268	8.8779049	-136.07031	-809.62848	92.328957	-8.8206396	8.8206396	-1.2384599	86.388763	47.287243	0.0558879	34.988953	0.000133704	-4.8546166	-1.3926914	4.1010556	0.44353163	1.4040719	34.933064	7.6137209	-136.38416	-808.73035	51.984638	-8.8755703	8.8755703	-1.32347	0.71658611	2421.1521	3.1614761	8.6711416	-121.80601	-788.36835	46.005322	-8.7332201	8.7332201	-1.35417	434.84863	307.19736	127.65128	369.23816	65.610497	510.56201	212.15643	179.54608	298.40558	0.70644665	0.29355338	0.84911877	0.15088123	1.1741143	0.48788568	243.25275	1.0633218	0.006961952	2.9050386	1.92782	0.24239153	227.8125
0	o1c2ccc1c1oc(cc1)C=Cc1oc(cc1)c1oc(cc1)C=C2	270.5	9	0.11111111	0.125	8	3.0563927	8.9134207	1248	34	20	36	48.659187	1.3516442	12	0	0	20	40	2	0	0	18	0	12.561196	10.928204	7.597095	5.9641018	0	316.31198	24	0	20	0	0	0	0	4	0	0	28	15.93251	13.104083	11.831633	8.5656462	0	0.46012789	5.8073549	136	1.2707655	1.9844511	-1.9844511	0.085942	0.22793822	0	51.184631	33.834076	33.834076	0	0	0	147.05885	0	0	0	0	0	10.015024	0.96370405	0.56925952	0.036295965	0.036295965	0.43074051	0	265.91162	157.07387	10.015024	10.015024	118.85279	0	1.992	-1.984	1.992	-1.984	0.085843377	0.22782259	0.96370405	0.56925952	0.036295965	0.036295965	0.43074051	0	265.91162	157.07387	10.015024	10.015024	118.85279	0	0.085843377	0.22782259	16.193878	6.9575	3.4855967	10.2775	4.3191533	2.1295502	1.8495876	46.409515	20.782484	8.9358664	0	0	0	0	12	0	0	0	0	189.70193	77.683182	0	6.0468001	0	0	0	0	21.795284	38.029385	0	162.94077	70.572739	0	9.0676003	38.029385	0	0	21.795284	21.795284	141.14548	70.572739	0	52.560001	0.75921971	275.92667	416.62775	3.4419999	0.027730849	-173.4462	-1208.2939	77.18985	-7.5559902	7.5559902	-1.18779	105.24703	22.611628	16.8283	38.601231	0.000102462	-15.908444	4.331111	39.701832	56.235882	0.001129417	21.77293	0.026153393	-173.89394	-1200.4457	-2.0189199	-7.65868	7.65868	-1.03777	0.000461852	3450.501	3.3028073	0.019646883	-161.44164	-1187.3246	35.872532	-7.7295299	7.7295299	-1.24448	514.09418	289.84027	224.25392	509.13666	4.957509	577.36182	444.9198	65.586334	132.442	0.56378824	0.43621176	0.9903568	0.009643192	1.1230662	0.86544412	306.16507	1.0635129	0.00000143	2.8134496	2.6937649	0.003368422	297.42188
0	Clc1ccc(Cl)c(NN=C(c2sc3ccccc3[nH0]2)C(=O)N)c1	271	11	0.45454547	0.83333331	6	3.3116078	8.7553701	1237	34	15	33	64.642365	1.9588596	10	5	0.14285715	16	35	2	6	0.17142858	17	0	13.914009	8.0414515	8.0612488	4.0653839	0	365.24399	23	0	15	2	0	0	4	1	0	1	25	16.396976	9.5685492	11.041714	5.7828231	0	0.45137304	5.643856	120	1.5512158	1.7966031	-1.7966031	0.15042129	0.2029039	13.195359	47.77655	0	52.317207	0	12.949531	0	53.204216	95.928604	0	13.296394	0	19.249496	6.6511192	0.87649703	0.59869266	0.08233697	0.12350298	0.40130737	0.041166015	275.71832	188.32983	25.900616	38.850147	126.23865	12.949531	1.795	-1.796	1.795	-1.796	0.15041783	0.2032294	0.87649703	0.59869266	0.08233697	0.12350298	0.40130737	0.041166015	275.71832	188.32983	25.900616	38.850147	126.23865	12.949531	0.15041783	0.2032294	17.811199	7.9200001	4.3456788	15.094266	6.6584306	3.6313856	4.3697443	45.52993	16.33007	9.379303	3	0	0	2	13	28.670536	0	0	27.163528	202.80807	41.723797	0	3.9572001	32.897186	42.689289	23.862217	0	0.92957383	16.663008	0	133.39343	0	112.33173	9.6116104	23.862217	33.448536	0	0.92957383	63.433304	123.50229	8.0155315	109.57497	80.370003	0.89573479	314.56848	407.75909	4.0149999	3.1458836	-179.77539	-1124.7954	84.38092	-8.6757803	8.6757803	-0.98383999	65.200737	15.244245	2.4765842	38.89621	0.059569262	-5.6317658	-0.10263	3.8382707	0.77908432	7.2650738	36.419628	2.6464493	-179.7683	-1121.6655	62.56778	-9.1248999	9.1248999	-1.18712	0.48396918	6612.8638	4.2550359	2.7851505	-160.04239	-1090.8762	80.172493	-8.7605495	8.7605495	-1.25281	575.67755	277.04486	298.63272	528.86188	46.815681	497.29553	536.34436	21.587866	39.048855	0.48125005	0.51874995	0.91867727	0.081322744	0.8638438	0.93167496	336.4552	1.2108581	0.016127715	4.0638938	1.9504138	0.51609397	301.64062
0	FC(F)(F)c1cccc(NN=C(C#N)C=2=Nc3ccccc3N=2)c1	271	12	0.5	1	6	3.4614544	8.8592606	1458	35	6	33	57.571152	1.7445804	9	5	0.14285715	6	35	5	6	0.17142858	23	1	12.04155	8.6188021	6.7809119	4.3987174	0	328.27698	24	0	16	0	3	0	5	0	0	0	26	17.15649	10.328063	11.469676	6.3130798	0	0.43739632	5.7004399	126	1.4782685	1.905906	-1.905906	0.2190402	0.12648007	6.6995511	49.730728	20.299505	15.318564	0	11.190562	9.0455017	49.019615	49.019615	0	66.764793	11.365152	0	0	0.89044607	0.61073661	0.03940028	0.1095539	0.38926336	0.070153624	256.85239	176.16917	11.365152	31.601217	112.28442	20.236065	1.79	-1.7920001	1.79	-1.7920001	0.23296089	0.10658482	0.94541562	0.61073661	0	0.054584354	0.38926336	0.054584354	272.70853	176.16917	0	15.745053	112.28442	15.745053	0.23296089	0.10658482	18.781065	8.1314831	4.8034024	12.45087	5.2850089	3.077575	2.7417896	41.332138	17.407864	8.0660458	4	0	0	1	15	38.528683	0	0	9.4210396	204.93797	26.798204	0	3.819474	0	26.158472	0	51.214245	3.185575	50.234066	7.7595162	141.14548	0	47.637089	8.4624701	0	126.17376	11.312657	19.787321	20.644976	141.14548	8.2702427	0	72.900002	0.85294724	288.45358	384.87375	2.7727599	2.4402726	-201.96344	-1186.3345	68.948799	-9.1654196	8.6108103	-5.8334799	151.77104	44.509628	4.0947146	35.63158	2.1552446	-3.878227	-4.3685856	47.087418	82.34713	26.755753	31.536867	1.5460119	-201.31847	-1185.1194	31.84584	-9.3701496	9.0285397	-6.06813	0.29491848	6009.3374	4.2785153	2.3730543	-180.485	-1144.7361	39.740189	-9.0632601	9.31987	-6.28193	555.84155	230.94107	324.90048	542.35449	13.487043	413.38449	582.22168	93.959435	168.83719	0.41548002	0.58451998	0.97573584	0.024264187	0.74370927	1.0474598	313.37576	1.134312	0.004974464	4.1515422	1.9690391	0.29280779	289.40625
0	O=[N+]([O-])c1ccccc1NN=C(C#N)C=1=Nc2ccccc2N=1	271	11	0.45454547	0.83333331	6	3.3493659	8.7481165	1263	34	6	32	55.35754	1.7299231	9	5	0.14705883	6	34	6	6	0.17647059	21	1	11.671367	8.1188021	6.5587034	4.1547008	0	305.27701	23	0	15	0	0	0	6	2	0	0	25	16.233841	9.828063	11.185872	6.0412416	0	0.45137304	5.643856	118	1.514402	1.8863709	-1.8863709	0.15391563	0.13692251	12.254904	51.550224	26.999058	15.318564	0	17.890114	0	36.764713	49.019615	0	31.038883	11.365152	33.931049	0	0.77917099	0.56658906	0.15830511	0.22082904	0.43341097	0.062523931	222.94597	162.11942	45.2962	63.186314	124.01286	17.890114	1.773	-1.772	1.773	-1.772	0.16356458	0.14559819	0.83458644	0.56658906	0.11858518	0.16541353	0.43341097	0.046828352	238.80212	162.11942	33.931049	47.330151	124.01286	13.399102	0.16356458	0.14559819	17.811199	8.3927336	4.3456788	11.285043	5.1955314	2.6429329	2.5492084	40.605137	15.054863	8.056839	4	0	0	1	11	38.528683	0	0	9.4210396	161.98605	67.428802	0	2.3973739	0	33.244087	0	102.14925	0	50.234066	0	141.14548	0	5.513495	8.6160097	7.0856161	81.293419	54.488148	16.601746	23.401724	141.14548	8.2702427	0	118.72	0.814246	286.13226	374.91986	1.734	2.6121726	-169.88129	-1090.6619	229.23776	-9.08675	9.1557198	-6.20578	157.85829	44.547535	2.1794384	39.337673	2.1687667	-6.3897605	-3.4609118	48.305195	84.232224	26.960039	37.158237	2.0927651	-170.13045	-1085.9167	197.03468	-9.4836903	9.2625599	-6.2427802	0.50628036	4129.4961	3.6779134	3.3270044	-150.39638	-1059.1859	191.4012	-9.0213299	9.4330301	-6.4026299	517.70612	256.66949	261.03659	445.4075	72.298607	455.07504	462.55685	4.3670926	7.4818192	0.49578226	0.50421774	0.86034817	0.13965183	0.87902194	0.8934738	300.11044	1.1449677	0.025620315	3.6429265	1.8825319	0.58309948	266.625
0	BrC(Br)(Br)C(=O)[O-].O=C1N(C)C(=O)C=C([N+])N1C	271	5	0.60000002	1.5	2	2.035368	7.108994	182	23	0	28	59.876881	2.1384602	10	4	0.14814815	0	27	4	4	0.14814815	23	0	14.20376	5.0773501	6.7321963	0.82735026	0	451.897	18	3	8	0	0	0	3	4	0	0	17	14.671208	5.5165076	7.9799571	1.1051717	0	0.48445687	5.0874629	84	0.0000000168	2.2660818	-2.2660818	0.20598468	0.24121793	46.477379	56.821106	11.190562	25.857038	0	0	30.390074	0	130.87454	13.566921	13.566921	0	0	28.239277	0.83576471	0.52172577	0.079105198	0.16423531	0.47827423	0.08513011	298.35446	186.24767	28.239277	58.629349	170.73616	30.390074	2.267	-2.267	2.267	-2.267	0.20599912	0.24128805	0.83576471	0.52172577	0.079105198	0.16423531	0.47827423	0.08513011	298.35446	186.24767	28.239277	58.629349	170.73616	30.390074	0.20599912	0.24128805	18	6.9632001	5.6804733	20.741787	8.0921707	6.6428318	9.3247814	36.40593	21.274071	7.3500671	2	2	1	0	7	54.267685	27.133842	17.742489	17.742489	214.48196	56.289135	0	-0.83170003	75.580528	17.801376	47.724434	0	0	68.122292	0	17.643185	0	161.7245	7.1419101	114.26999	6.2486277	32.897186	2.3279202	0	17.643185	11.552748	203.65666	108.39	1.2822752	356.98383	352.41809	1.43408	8.387804	-178.78709	-949.08618	-80.662292	-10.09078	10.09078	-1.69947	45.982002	17.040699	-31.858131	28.294813	0.009794446	-21.346992	0.37503415	3.6923361	31.401232	-3.4306729	60.152946	4.3516388	-178.56781	-926.17053	-120.18532	-9.5955601	9.5955601	-1.20539	4.0519204	6727.4678	3.8583896	6.7025266	-165.81775	-932.79376	-116.89529	-10.2092	10.2092	-1.8101799	525.22723	228.31728	296.90994	482.37656	42.85067	517.59528	673.09485	68.592667	155.49957	0.43470192	0.56529808	0.91841501	0.08158502	0.98546922	1.2815307	310.04419	1.6530297	0.072175838	3.124259	1.4957658	0.83934969	273.375
0	O=[N+]([O-])c1ccc(NN=C(C)c2[nH0]c3c([nH0]c2C)ccc2ccccc23)cc1	271	15	0.46666667	0.875	8	3.6819115	9.2933645	2230	47	20	45	71.798218	1.5955158	17	6	0.125	22	48	2	7	0.14583333	24	0	15.378854	12.273502	8.7397966	6.559401	0	371.39999	28	0	21	0	0	0	5	2	0	0	31	19.672998	14.26722	13.524878	9.0873537	0	0.39893496	5.9541965	150	1.2871255	1.826898	-1.826898	0.14846121	0.14140341	59.010216	73.480103	6.6995511	8.6190128	0	6.6995511	0	76.468605	61.274521	0	13.296394	11.365152	33.931049	0	0.85179818	0.55960953	0.12910633	0.14820185	0.4403905	0.01909552	298.84839	196.33572	45.2962	51.99575	154.50842	6.6995511	1.827	-1.8279999	1.827	-1.8279999	0.1483306	0.14113785	0.85179818	0.55960953	0.12910633	0.14820185	0.4403905	0.01909552	298.84839	196.33572	45.2962	51.99575	154.50842	6.6995511	0.1483306	0.14113785	21.240376	9.4276857	4.8549266	14.400752	6.2916193	3.2036226	3.2358589	55.399483	23.140518	10.617119	3	0	0	1	15	20.786192	0	0	9.4210396	225.34695	80.827904	0	4.8357201	0	61.301651	0	50.935009	5.513495	16.663008	0	185.86604	0	72.165527	11.07111	7.0856161	50.234066	50.935009	5.513495	32.835926	176.43184	2.7567475	66.652031	95.989998	0.75511795	350.84415	491.84369	4.6075301	7.9493856	-199.14499	-1473.4512	147.51559	-9.2173405	9.2173405	-1.23148	106.21729	13.712487	-0.49040926	67.361107	0.039735977	-3.0937188	1.5235747	6.5190635	1.5764692	17.061327	67.851517	7.976182	-199.45262	-1467.9025	131.02321	-9.0625	9.0625	-1.2031	1.242483	7857.0557	4.5994825	8.2429247	-179.68126	-1438.9576	114.41491	-9.2256203	9.2256203	-1.41792	628.52966	357.52393	271.00577	530.87329	97.65641	653.19623	495.39853	86.518181	157.79771	0.56882584	0.43117416	0.8446272	0.15537278	1.0392448	0.78818637	384.2233	1.0555822	0.14306645	4.0334692	1.787104	1.5256244	351.84375
0	O=C1OC(=NC1=Cc1ccc(cc1)C=C1N=C(OC1=O)c1ccccc1)c1ccccc1	271	19	0.47368422	0.89999998	10	3.9955368	9.6576967	3536	47	18	48	71.866768	1.4972243	16	4	0.07692308	18	52	6	6	0.11538462	28	0	16.765024	14.237604	9.9166069	7.7974348	0	420.42398	32	0	26	0	0	0	2	4	0	0	36	21.915638	17.087212	15.653	11.232313	0	0.36708876	6.1699252	172	1.0317857	2.3324108	-2.3324108	0.13660215	0.11021954	4.4170794	68.246178	13.399102	25.899061	0	0	29.416998	28.926888	171.56865	0	0	11.365152	32.141354	0	0.81077528	0.63314587	0.11289235	0.18922471	0.36685413	0.076332353	312.45697	244.00204	43.506508	72.923508	141.37842	29.416998	2.332	-2.3340001	2.332	-2.3340001	0.13679245	0.11011139	0.81077528	0.63314587	0.11289235	0.18922471	0.36685413	0.076332353	312.45697	244.00204	43.506508	72.923508	141.37842	29.416998	0.13679245	0.11011139	23.728395	11.16	5.9917355	15.646478	7.2509937	3.8525522	3.5453908	61.836689	25.879313	11.986346	4	0	0	0	20	38.498993	0	0	0	261.77008	73.722672	0	4.3755999	0	25.120131	69.724205	0	12.7423	39.084553	0	247.00458	35.286369	0	12.0538	69.724205	33.57106	0	18.255795	0	247.00458	60.406498	0	77.32	0.75447589	385.38046	557.23981	5.9860001	5.2401929	-227.21664	-1635.0483	45.281559	-9.0425301	9.0425301	-1.51492	95.842346	27.052006	1.197176	57.2216	0.037707936	-2.8056669	-0.32516918	4.3713679	0.35013327	7.4848356	56.024422	4.935935	-227.63425	-1629.9318	-7.1718402	-9.0243597	9.0243597	-1.3789999	0.78575641	15075.55	5.988152	4.2044291	-209.11716	-1605.3229	7.58426	-9.1346998	9.1346998	-1.5078599	723.27832	376.71219	346.56613	595.29547	127.98285	878.4928	808.88531	30.146061	69.607483	0.52083987	0.47916013	0.82305175	0.17694828	1.2145985	1.1183597	430.21121	1.0601708	0.009042017	6.0836601	1.8791399	0.57849234	396.5625
0	O=C1CC(C)(C)CC=2Nc3c4ccccc4ccc3C(c3ccc(N(C)C)cc3)C1=2	271.5	12	0.5	1	6	3.3280609	9.5610781	2194	57	16	58	74.774994	1.2892241	28	6	0.096774191	17	62	2	6	0.096774191	43	0	18.120529	16.765066	10.661798	8.8396397	0	396.534	30	0	27	0	0	0	2	1	0	0	34	21.043242	18.758783	14.338137	11.456256	0	0.38632196	6.0874629	172	1.4322151	1.6083055	-1.6083055	0.10062425	0.18174525	105.72861	42.653858	8.6190128	8.458519	0	0	0	86.314117	135.53459	0	0	0	13.703812	0	0.96582699	0.58739442	0.034173027	0.034173027	0.41260558	0	387.30872	235.55252	13.703812	13.703812	165.46001	0	1.609	-1.6059999	1.609	-1.6059999	0.10068365	0.18181819	0.96582699	0.58739442	0.034173027	0.034173027	0.41260558	0	387.30872	235.55252	13.703812	13.703812	165.46001	0	0.10068365	0.18181819	21.82526	8.4082842	4.0833335	16.445576	6.2695622	3.0221136	3.4368854	69.192207	34.207794	12.115488	1	0	0	1	23	13.566921	0	0	5.6825762	329.569	28.557173	0	6.1064	3.1243138	23.698362	23.862217	0	6.37115	71.736694	4.4107962	181.57777	37.736813	72.165527	12.52307	23.862217	0	3.1243138	16.724268	28.670174	214.16866	5.6876111	132.44641	32.34	0.67638254	401.01251	586.25696	5.5609999	3.872484	-198.41971	-1769.4071	48.123058	-7.7681599	7.7681599	-0.41869	105.51331	15.721346	-0.2169209	75.527802	0.15002492	-2.6248865	0.71695244	10.199646	0.20306821	3.1975455	75.74472	3.61028	-198.73711	-1754.9231	60.393719	-8.0432796	8.0432796	-0.51213998	0.48817685	6736.249	4.1216288	3.4674964	-184.23126	-1744.0001	24.677191	-8.14363	8.14363	-0.58710998	675.18671	437.83203	237.35468	651.72125	23.465427	704.47174	381.19162	200.47734	323.28012	0.64846069	0.35153931	0.96524602	0.034753986	1.0433732	0.56457216	435.98972	0.95716131	0.17270936	3.367341	2.9035783	1.3994102	414.28125
0	FC(F)(F)C1=NNC(=O)C1=NNc1[nH][nH0]c(c1)c1ccccc1	271.5	12	0.5	1	6	3.4323058	8.7276154	1303	32	11	32	63.100296	1.9718843	9	4	0.11764706	11	34	3	5	0.14705883	20	0	11.347884	6.9641018	6.3507457	3.4880338	0	322.25	23	0	13	0	3	0	6	1	0	0	25	16.449383	8.2067423	10.948508	4.9216685	0	0.45137304	5.643856	122	1.4708149	2.2400839	-2.2400839	0.19559337	0.1182652	14.463444	32.291866	11.190562	39.256142	0	12.949531	9.0455017	0	61.274521	0	67.86438	3.8753545	17.442276	0	0.83937663	0.5579623	0.079055615	0.16062336	0.4420377	0.081567742	226.34091	150.45653	21.317631	43.312664	119.19704	21.995033	2.24	-2.24	2.24	-2.24	0.19553572	0.11830357	0.83937663	0.5579623	0.079055615	0.16062336	0.4420377	0.081567742	226.34091	150.45653	21.317631	43.312664	119.19704	21.995033	0.19553572	0.11830357	17.811199	7.4861112	4.3456788	12.309689	5.0789456	2.9070537	2.7182713	37.954136	16.385862	7.4080954	4	0	0	3	11	41.83004	0	0	28.263119	141.83092	44.238747	0	1.8927	17.888229	53.083031	40.525223	0	0	33.326015	0	111.80143	0	47.20826	7.6714101	23.862217	94.869362	42.310753	0	26.158472	105.85911	10.772279	0	94.529999	0.91661096	269.65356	351.5668	2.93976	2.6767805	-208.20206	-1195.4286	10.03631	-8.98137	8.98137	-1.61384	55.922417	22.878834	2.6956599	27.141832	0.000253294	-7.966485	-0.20657837	3.0309169	0.85041153	3.0771575	24.446173	3.2685883	-207.70363	-1191.3431	-38.730759	-8.9937897	8.9937897	-1.81294	0.6717577	6121.8105	4.3585644	2.7547047	-184.88861	-1150.7521	-30.17495	-9.0143404	9.0143404	-1.9012901	517.72986	246.74026	270.98959	454.70425	63.025623	552.69818	607.01672	24.249332	54.318504	0.4765811	0.5234189	0.87826544	0.12173457	1.0675416	1.1724583	292.93793	1.2501667	0.004001146	4.3087745	1.5758384	0.27254987	257.76562
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1ccccc1	272	13	0.46153846	0.85714287	7	3.4083242	9.2298851	1793	47	12	43	70.135933	1.6310682	16	5	0.10869565	12	46	5	6	0.13043478	29	0	14.43164	11.273502	8.2888803	5.5267091	0	360.37299	27	0	20	0	0	0	4	3	0	0	30	18.965891	13.26722	13.075387	7.8745747	0	0.41024774	5.9068904	146	1.459991	2.358115	-2.358115	0.11657924	0.15196203	44.94294	62.229012	15.318564	8.6190128	10.324173	25.899061	0	53.510628	73.529427	0	9.4210396	3.8753545	27.270733	7.7675405	0.7807551	0.511733	0.11354765	0.21924488	0.48826703	0.10569724	267.57062	175.37473	38.913628	75.136864	167.33276	36.223236	2.3570001	-2.358	2.3570001	-2.358	0.11667374	0.15182358	0.7807551	0.511733	0.11354765	0.21924488	0.48826703	0.10569724	267.57062	175.37473	38.913628	75.136864	167.33276	36.223236	0.11667374	0.15182358	20.280001	8.7885342	4.0247245	13.836246	5.900002	2.6695538	3.0234771	52.674686	22.707312	9.9501009	4	0	0	3	14	36.554882	0	0	15.103616	203.10104	54.456234	13.566921	2.4138999	21.012543	31.285065	47.724434	25.385227	3.185575	55.931343	0	181.24644	0	5.513495	10.31262	47.724434	16.663008	46.39777	9.5567245	28.767673	176.00302	13.274315	32.897186	94.029999	0.76727587	342.70749	469.67853	2.164	6.8812318	-198.02576	-1455.9294	39.19088	-8.2221804	8.2221804	-0.93551999	102.71808	29.110209	0.034430437	54.129772	0.018095298	-9.2426119	0.52543813	4.5724759	0.94127208	14.362083	54.095345	6.5015583	-198.42126	-1445.8167	8.6167603	-8.3373604	8.3373604	-0.98118001	0.97189534	5916.3687	4.0518327	7.1705065	-179.69025	-1422.9845	4.4388099	-8.1161404	8.1161404	-0.98464	602.68396	350.23651	252.44749	488.02039	114.66359	825.50745	595.27118	97.789009	230.23624	0.58112794	0.41887206	0.80974507	0.19025491	1.3697186	0.98770034	361.39157	1.0909547	0.12115432	3.7491751	2.1434598	1.304984	330.32812
0	o1cccc1C=Cc1[nH0]c2cc3[nH0]c(ccc3cc2cc1)C=Cc1occc1	272	16	0.5	1	8	3.7836771	9.2815981	2353	39	24	44	62.175892	1.4130884	16	4	0.083333336	26	48	2	6	0.125	20	0	14.948528	13.237604	8.9821987	7.2081184	0	364.40399	28	0	24	0	0	0	2	2	0	0	32	18.760939	15.93251	13.831633	10.382143	0	0.40790597	6	152	1.0830663	1.8269838	-1.8269838	0.069920391	0.2537137	4.4170794	123.52338	25.447811	0	0	0	0	147.05885	24.509808	0	0	11.365152	0	5.0075121	0.95203269	0.55061537	0.047967318	0.047967318	0.44938463	0	324.95691	187.94131	16.372663	16.372663	153.38826	0	1.829	-1.827	1.829	-1.827	0.069983594	0.25396827	0.95203269	0.55061537	0.047967318	0.047967318	0.44938463	0	324.95691	187.94131	16.372663	16.372663	153.38826	0	0.069983594	0.25396827	19.933594	9.4276857	5.0237813	12.720125	5.9059339	3.1058881	2.6830077	56.712688	23.963312	11.030086	2	0	0	0	18	11.365152	0	0	0	269.85297	48.722755	0	6.3098001	0	33.57106	0	0	16.411137	19.014692	0	225.67891	70.572739	0	11.2316	19.014692	33.57106	0	16.411137	9.4342031	216.24471	70.572739	0	52.060001	0.72013211	341.32959	506.02377	4.9439998	3.0913229	-188.28966	-1303.4613	134.36772	-8.4088697	8.4088697	-1.2991	61.759632	8.6274185	-3.6529367	46.938042	0.015905101	-5.7848816	0.076518796	4.8374066	0.12828769	1.264341	50.590977	2.9485369	-188.57304	-1299.2709	86.239548	-8.3232603	8.3232603	-1.24079	1.0608168	11354.485	5.5820298	3.0286646	-173.33438	-1279.8104	100.79746	-8.4560099	8.4560099	-1.42775	668.69391	397.60239	271.09152	636.13635	32.557552	727.21472	495.28424	126.51085	231.93053	0.59459549	0.40540451	0.95131171	0.048688274	1.0875151	0.74067408	385.49255	0.99858081	0.003236106	5.5358019	2.2539985	0.31491393	364.92188
0	O=C1NC(=O)C(Cc2cccc(c2)CC2C(=O)NC(=O)NC2=O)C(=O)N1	272	14	0.5	1	7	3.5311239	9.0957222	1779	41	6	40	72.064377	1.8016095	14	4	0.095238097	6	42	6	4	0.095238097	30	0	13.327805	8.878315	7.7244158	4.499671	0	358.31	26	0	16	0	0	0	4	6	0	0	28	18.84457	10.016144	12.329408	5.5993195	0	0.41210872	5.8073549	136	1.5288219	3.0336018	-3.0336018	0.10844908	0.091629095	25.592316	17.061544	0	34.476051	51.798122	0	34.881084	21.819706	49.019615	0	0	27.133842	54.815247	0	0.46737331	0.48259509	0.25884309	0.53262669	0.51740491	0.27378359	147.96924	152.78841	81.949089	168.6283	163.80913	86.679207	3.036	-3.036	3.036	-3.036	0.10836627	0.091567852	0.46737331	0.48259509	0.25884309	0.53262669	0.51740491	0.27378359	147.96924	152.78841	81.949089	168.6283	163.80913	86.679207	0.10836627	0.091567852	20.727041	9	5.2992001	15.015577	6.4291649	3.7476122	3.7129855	46.707104	23.692898	8.7181005	6	0	0	4	10	81.401527	0	0	22.730305	103.68513	86.679207	0	-1.26406	72.042999	30.695047	95.448868	0	15.192742	37.736813	0	70.572739	0	47.724434	8.4192801	143.17329	0	80.864594	6.37115	0	108.30955	30.695047	0	150.53999	0.85804057	316.59753	417.59097	-1.153	0.99958539	-216.48384	-1448.9254	-187.23088	-9.7595501	9.7595501	-0.3599	45.067184	15.225754	-28.432009	7.7637815	0.24069032	-8.5593128	0.5092355	3.6471362	2.4028404	17.680588	36.195789	1.4284629	-217.07791	-1438.802	-195.46764	-9.7722502	9.7722502	-0.39368001	0.13771924	7328.2651	4.5224223	0.97935593	-196.17575	-1415.4363	-217.23705	-9.8679399	9.8679399	-0.45390999	554.69189	308.67743	246.01448	279.07343	275.6185	937.14471	746.89996	62.662952	190.24472	0.55648446	0.44351554	0.50311428	0.49688572	1.6894869	1.3465132	336.49045	1.2013117	0.038229566	3.9346292	1.7508563	0.76931375	298.26562
0	[I-].[I-].[N+](C)(C)(C)C1CCCCC([N+](C)(C)C)CCCC1	272	9	1	0	0	3.002975	8.0397234	619	26	0	56	71.094574	1.269546	36	8	0.14814815	0	54	0	8	0.14814815	54	0	18.776907	12.811555	7.8326726	4.6329932	0	510.28598	20	0	16	0	0	2	2	0	0	0	18	13.811555	12.811555	8.2103434	4.6329932	0	0.43646982	5.1699252	88	0	2.8496542	-2.8496542	0.033454012	0.35091978	103.05143	231.03177	0	0	0	0	0	34.805252	0	0	0	0	0	116.17611	0.76049352	0.31126034	0.23950648	0.23950648	0.68873966	0	368.88846	150.98135	116.17611	116.17611	334.08319	0	2.848	-2.848	2.848	-2.848	0.033356741	0.3511236	0.76049352	0.31126034	0.23950648	0.23950648	0.68873966	0	368.88846	150.98135	116.17611	116.17611	334.08319	0	0.033356741	0.3511236	22.283951	9.1065092	8.1479292	30.442825	12.643089	11.445693	19.244568	65.064545	44.635452	11.187099	0	2	2	0	16	0	116.17611	0	0	343.26382	0	0	-2.7216001	139.74216	0	7.9639373	0	0	197.38312	0	0	150.94725	0	8.0576801	139.74216	0	0	7.9639373	0	150.94725	0	197.38312	0	0.9795627	485.06458	520.93243	5.882	108.45501	-158.04834	-1213.6494	13.77398	-1.8171099	1.8171099	-1.81559	107.60662	23.084473	27.923563	73.599358	0	-186.18291	1.8421595	15.445024	3.3623257	-6.364397	45.675797	79.908424	-157.94733	-1197.7961	182.93433	-3.81005	3.81005	-3.3088901	26.068928	34760.66	8.2534819	84.165062	-145.2896	-1173.3577	-43.317741	-3.9066601	3.9066601	-3.2375801	757.41687	458.31967	289.06519	480.71332	276.70352	1305.2944	823.25763	169.25447	482.03674	0.60510886	0.3816461	0.63467473	0.36532527	1.72335	1.086928	446.93088	1.4297479	0.073122337	4.2442498	1.5113355	1.1476936	356.90625
0	O=C(Nc1cccc(N=Nc2cccc(NC(=O)C)c2)c1)C	272	13	0.46153846	0.85714287	7	3.520164	8.591918	1237	27	12	38	61.421246	1.6163486	16	8	0.20512821	12	39	3	9	0.23076923	24	0	12.329726	9.6188021	6.6981964	4.6427345	0	296.32999	22	0	16	0	0	0	4	2	0	0	23	15.949383	11.120955	10.524878	6.4206867	0	0.4530769	5.523562	106	1.686793	1.7804092	-1.7804092	0.12476648	0.18327177	76.486771	47.52219	0	17.238026	25.899061	0	0	73.529427	24.509808	18.842079	0	0	27.133842	0.27378201	0.82883525	0.46330354	0.088004321	0.17116474	0.53669643	0.083160415	258.1283	144.28894	27.407623	53.306686	167.14606	25.899061	1.78	-1.778	1.78	-1.778	0.1247191	0.18335208	0.82883525	0.46330354	0.088004321	0.17116474	0.53669643	0.083160415	258.1283	144.28894	27.407623	53.306686	167.14606	25.899061	0.1247191	0.18335208	18.340265	9.333333	6.9788799	12.616021	6.2951388	4.6401515	3.609982	44.832687	22.047312	8.4490232	4	0	0	2	10	45.975922	0	0	11.365152	185.28485	52.697266	0	4.0187998	0	46.53907	47.724434	0	0	33.326015	0	141.14548	0	77.679024	8.56674	47.724434	33.326015	0	0	47.048492	141.14548	10.517568	66.652031	82.919998	0.73992622	311.435	400.48587	2.5680001	3.8212628	-161.97491	-1011.295	33.836761	-9.0577803	9.0577803	-0.82710999	73.369194	27.627295	-7.8049488	35.835579	0.028570773	-4.765955	0.14250743	3.2378387	1.532944	6.497407	43.640526	3.525799	-162.31567	-1007.7911	20.70652	-8.9498997	8.9498997	-0.88598001	0.71589249	6880.2866	4.8185396	3.8485177	-146.45013	-986.56598	5.6442199	-8.95403	8.95403	-0.88165998	566.43896	359.03699	207.40201	457.96338	108.47559	639.08582	368.76077	151.63496	270.32504	0.63384932	0.36615065	0.80849552	0.19150446	1.1282518	0.65101588	327.608	1.0224335	0.055227373	4.8962364	1.2161754	1.1506402	289.82812
0	O=C1N(c2ccccc2)c2ccccc2C=2NCC(N=C(C)C=21)C	273	10	0.5	1	5	2.9865696	8.9289455	1147	47	12	43	61.425312	1.4284956	19	3	0.065217391	12	46	3	3	0.065217391	31	0	13.783285	11.98061	8.1839361	6.2236323	0	317.392	24	0	20	0	0	0	3	1	0	0	27	16.681435	13.68987	11.664703	8.3626089	0	0.44886449	5.7548876	132	1.6506015	1.6402266	-1.6402266	0.16254105	0.17368333	62.923054	61.407463	8.6190128	0	0	12.949531	0	74.260063	73.529427	0	0	0	19.386389	0	0.8967151	0.53398037	0.061922517	0.10328492	0.4660196	0.041362401	280.73901	167.17587	19.386389	32.335918	145.89906	12.949531	1.642	-1.641	1.642	-1.641	0.16260658	0.17367458	0.8967151	0.53398037	0.061922517	0.10328492	0.4660196	0.041362401	280.73901	167.17587	19.386389	32.335918	145.89906	12.949531	0.16260658	0.17367458	17.415638	7.3188691	3.2410715	12.234188	5.0555086	2.2117131	2.5770853	51.971066	25.688932	9.4337292	2	0	0	1	15	19.249496	0	0	5.6825762	232.50949	39.747734	0	3.5286	21.135065	8.0155315	27.844185	18.439579	3.185575	19.971104	0	161.54541	0	72.165527	9.7523699	23.862217	16.78553	21.135065	10.353119	8.2702427	158.78867	26.455109	66.652031	44.700001	0.70468271	313.07495	450.40411	2.9349999	5.5458879	-163.11389	-1254.3201	71.102158	-8.7291899	8.7291899	-0.75888002	111.90421	13.163912	0.58711702	63.934612	0.11331698	-1.7257416	2.3777194	6.0361905	0.26376334	26.278456	63.347496	5.5200357	-163.38345	-1244.9447	57.52845	-8.8453503	8.8453503	-0.91038001	0.68290144	3956.469	3.5306599	5.3160896	-149.24327	-1226.3948	45.01841	-8.7327099	8.7327099	-0.97308999	559.14941	362.13486	197.01459	530.00092	29.148531	594.62543	323.30093	165.12025	271.32446	0.64765304	0.35234693	0.9478699	0.052130129	1.0634463	0.57820135	336.3605	1.0004476	0.10662094	3.3284278	2.1377094	1.0868269	317.25
0	Brc1ccc2O[P+]([O-])(OCC)C3(C(=O)OCC)C(c2c1)C1([P+]([O-])(Oc2ccc(Br)cc2C31)OCC)C(=O)OCC	273	10	0.40000001	0.66666669	6	3.0984232	10.463326	3934	90	12	68	119.91082	1.7633945	28	14	0.19444445	12	72	2	14	0.19444445	58	0	27.140915	16.447229	17.507929	8.5365458	1	722.25598	40	2	26	0	0	0	0	10	2	0	44	29.087212	17.84457	19.016405	10.159798	0	0.30726835	6.4594316	228	1.8284185	3.3905311	-3.3905311	0.094766773	0.096212573	111.18395	89.473488	0	0	0	0	56.750996	115.44186	124.74506	0	0	31.458273	36.465786	14.339456	0.76026148	0.55608433	0.14186817	0.23973852	0.44391567	0.097870357	440.84436	322.45044	82.263512	139.01451	257.40842	56.750996	3.3840001	-3.3900001	3.3840001	-3.3900001	0.094858155	0.096165195	0.76026148	0.55608433	0.14186817	0.23973852	0.44391567	0.097870357	440.84436	322.45044	82.263512	139.01451	257.40842	56.750996	0.094858155	0.096165195	31.425619	11.493061	4.2592473	32.607719	11.936807	4.4266458	9.7308016	85.810204	63.477795	15.853301	6	0	0	0	24	67.924057	0	0	0	401.30695	88.007492	0	4.9466	58.710793	15.490929	83.567467	83.705032	6.37115	0	8.8215923	111.96931	0	265.29803	15.229	128.435	13.843261	0	25.679598	6.110209	105.85911	99.195961	254.81119	123.66	0.97541702	579.85883	740.45868	4.0440001	1.4623122	-341.82404	-3428.989	-397.34894	-9.5627499	9.5627499	-0.62813997	62.535534	39.269112	-19.018251	20.437065	0.013052123	-0.025981816	-12.718672	13.248617	1.261139	2.2863588	39.455315	1.6197534	-344.70291	-3374.0513	-324.41806	-9.4001703	9.4001703	-1.8545001	0.91879255	13494.292	4.3224449	0.5308013	-320.87085	-3338.2588	-378.06036	-9.1928501	9.1928501	-0.47110999	816.52197	433.94144	382.58054	742.46497	74.056976	1468.4578	1296.948	51.360909	171.50983	0.53145105	0.46854898	0.90930194	0.090698086	1.7984303	1.5883811	598.93799	1.301912	0.43489397	3.0687947	2.6391962	2.0237625	554.76562
0	[Cl+3]([O-])([O-])([O-])[O-].Fc1ccc(cc1)c1[o+]ccc(c1)c1ccc(F)cc1	273.5	12	0.91666669	11	1	3.2317195	8.3837719	871	29	18	36	64.967041	1.8046401	11	2	0.054054055	18	37	0	2	0.054054055	19	0	13.281917	9.350853	8.0115242	5.342093	0	368.71899	25	0	17	1	2	0	0	5	0	0	26	18.449383	11.242276	11.720346	7.6573977	0	0.41335541	5.7004399	124	0.0000000186	1.9327178	-1.9327178	0.18787245	0.114292	12.254904	57.117302	18.041691	4.2653861	0	0	26.963404	77.946503	24.509808	14.74075	0	91.09668	0	0	0.63888979	0.63710779	0.27863729	0.36111021	0.36289221	0.08247292	208.87634	208.29375	91.09668	118.06008	118.64268	26.963404	1.933	-1.932	1.933	-1.932	0.187791	0.11438923	0.63888979	0.63710779	0.27863729	0.36111021	0.36289221	0.08247292	208.87634	208.29375	91.09668	118.06008	118.64268	26.963404	0.187791	0.11438923	21.301775	9.7962961	8.0443211	16.375202	7.4422088	6.0572362	4.8747072	44.558723	21.859278	8.7484722	4	0	2	0	19	64.77565	0	17.244507	0	243.36876	8.458519	0	5.2403002	0	0	100.00406	0	0	9.5073462	0	229.58586	0	29.920227	7.7943001	109.51141	29.920227	0	0	33.247581	196.33827	0	0	81.419998	0.89324391	326.93643	412.78647	6.7410002	25.658842	-227.78973	-1325.3484	234.66035	-9.7608204	9.7608204	-3.6264999	57.75359	2.6351142	-2.225235	44.540092	0.003893731	-61.770336	-0.18081535	5.5980678	12.691596	5.1572356	46.765327	26.339912	-226.74008	-1317.7661	303.98572	-9.3348904	9.3348904	-3.76403	6.0740042	8599.7764	4.8294296	26.470179	-209.90785	-1314.1249	-49.110722	-10.78206	10.78206	-3.9212699	584.99994	244.43114	340.56879	343.69699	241.30292	472.48538	657.97888	96.137642	185.49348	0.41783106	0.58216894	0.58751631	0.41248366	0.80766743	1.1247504	347.44131	1.2414781	0.028512346	4.061305	1.947672	0.68577564	297
0	O=C1N(c2[nH0]c3ccccc3[nH]2)C(=O)c2ccccc21	273.5	9	0.44444445	0.80000001	5	2.9834509	8.3585081	751	34	15	29	46.993877	1.6204785	9	1	0.03125	16	32	2	1	0.03125	14	0	10.329726	8.1188021	6.1809826	4.1547008	0	263.25598	20	0	15	0	0	0	3	2	0	0	23	13.68987	9.6983061	9.7540197	5.9663267	0	0.51481563	5.523562	114	1.5111986	1.6885285	-1.6885285	0.15910032	0.19150886	0	51.93927	0	8.6190128	15.681574	25.899061	0	49.019615	49.019615	0	0	5.6825762	27.133842	0.13689101	0.68029219	0.56188273	0.14135076	0.31970781	0.43811727	0.17835703	158.59752	130.99254	32.953308	74.533943	102.13892	41.580635	1.691	-1.688	1.691	-1.688	0.15907747	0.19135071	0.68029219	0.56188273	0.14135076	0.31970781	0.43811727	0.17835703	158.59752	130.99254	32.953308	74.533943	102.13892	41.580635	0.15907747	0.19135071	13.648394	5.3252597	2.2032001	8.7991657	3.3453271	1.3578897	1.4718044	37.305138	15.714863	7.3241606	4	0	0	2	10	27.133842	0	0	0	130.88504	54.97974	11.365152	2.3635001	3.1243138	27.303097	16.78553	0	54.095581	0	0	145.43375	0	1.8990928	7.3675699	47.724434	16.78553	19.909843	6.37115	6.187367	141.14548	10.517568	0	66.059998	0.78504491	233.13145	335.33878	2.474	5.4088068	-143.22385	-876.375	63.470341	-8.59303	8.59303	-1.38252	45.330021	18.317289	-6.3535714	25.084663	0.000158561	-2.6614745	-0.45428711	2.3804157	0.71174365	0.001783164	31.438234	5.5999718	-143.48306	-875.73224	14.99591	-8.4988203	8.4988203	-1.37626	0.32101333	3210.4404	3.4921522	4.7020068	-129.58997	-851.68036	13.06723	-8.7582102	8.7582102	-1.37959	468.2692	248.26053	220.00868	359.63165	108.63756	419.80856	371.37463	28.25186	48.433918	0.53016627	0.46983373	0.76800191	0.23199809	0.89651114	0.79307938	254.76376	1.0576512	0.00000216	3.8369455	1.4717883	0.005642418	248.90625
0	FC(F)(F)C1=NNC(=O)C1=NNc1ccccc1C(=O)O	274	9	0.44444445	0.80000001	5	3.1050923	8.5001688	942	31	6	28	59.39093	2.1211047	7	5	0.1724138	6	29	4	6	0.20689656	19	0	10.101432	5.809401	5.4205794	2.8273504	0	300.19598	21	0	11	0	3	0	4	3	0	0	22	15.620955	6.7925286	9.8035488	3.9385049	0	0.46827638	5.4594316	108	1.943974	2.3276789	-2.3276789	0.18823284	0.14067695	6.6995511	19.270084	0	30.637129	10.324173	27.65803	9.0455017	24.509808	24.509808	0	58.44334	3.8753545	27.133842	7.7675405	0.65660942	0.58525336	0.15518506	0.34339061	0.41474664	0.18820556	164.06972	146.2397	38.776737	85.804443	103.63447	47.027706	2.3280001	-2.325	2.3280001	-2.325	0.18814433	0.14064516	0.65660942	0.58525336	0.15518506	0.34339061	0.41474664	0.18820556	164.06972	146.2397	38.776737	85.804443	103.63447	47.027706	0.18814433	0.14064516	17.355371	7.0507812	4.260355	12.395909	4.9436417	2.9447973	2.9181399	32.504551	14.497449	6.376699	5	0	0	4	9	32.409	0	0	18.842079	110.21393	47.756683	27.133842	1.2007999	17.888229	44.165489	23.862217	25.385227	27.047791	33.326015	0	70.572739	0	47.637089	6.60917	47.724434	78.206352	51.03297	3.185575	20.644976	70.572739	18.517742	0	103.15	0.9769451	249.87416	307.2803	1.65576	2.6750307	-205.84222	-1137.1873	-142.06834	-9.4857798	9.4857798	-1.68866	70.683571	27.263126	2.7374215	28.80061	0.078025565	-7.7283573	-0.031519018	2.677	1.367136	11.896327	26.063187	2.4128153	-205.42525	-1131.1406	-168.7952	-9.8103399	9.8103399	-1.76913	0.33713621	3609.241	3.4674122	2.6173882	-184.74402	-1095.179	-163.64307	-9.4324503	9.4324503	-1.88124	452.42831	182.728	269.70032	320.09271	132.3356	425.39078	627.05328	86.972336	201.66249	0.40388274	0.59611726	0.70749933	0.2925007	0.94023901	1.3859726	260.01904	1.3451337	0.03088367	3.0339861	1.7987043	0.53318518	223.17188
0	O=[N+]([O-])c1ccc(NN=C(C#N)C2=NC(=O)C=3C=CC=CC=3=N2)cc1	274	14	0.5	1	7	3.5784478	8.9673738	1660	39	6	34	60.179749	1.7699926	9	5	0.1388889	6	36	8	6	0.16666667	21	1	12.579615	8.6188021	7.0068445	4.3987174	0	333.28699	25	0	16	0	0	0	6	3	0	0	27	17.81119	10.405413	12.079719	6.357738	0	0.42433795	5.7548876	128	1.4665084	1.991438	-1.991438	0.14457597	0.13281086	31.209358	40.359661	20.299505	15.318564	11.190562	19.649082	0	49.019615	31.209358	0	42.404037	0	47.497971	0	0.74578726	0.55209059	0.15413526	0.25421274	0.44790938	0.10007747	229.8201	170.13098	47.497971	78.337616	138.02673	30.839645	1.992	-1.9910001	1.992	-1.9910001	0.14457831	0.13259669	0.74578726	0.55209059	0.15413526	0.25421274	0.44790938	0.10007747	229.8201	170.13098	47.497971	78.337616	138.02673	30.839645	0.14457831	0.13259669	19.753086	9.2739229	5.0416665	12.483702	5.7372251	3.0691433	2.8648725	43.167137	16.012863	8.6537676	5	0	0	1	11	52.095604	0	0	9.4210396	153.00404	84.869347	0	2.0402839	0	36.848824	23.862217	98.596107	0	53.41964	0	141.14548	0	5.513495	9.1437101	30.947832	81.293419	50.935009	19.787321	23.401724	141.14548	11.874978	0	135.78999	0.83211935	308.15771	400.52786	3.0469999	8.664113	-189.35069	-1182.1069	181.5486	-9.5350704	9.3525496	-6.4491501	120.99974	18.41242	0.225133	53.965099	0.011772532	-8.3559055	-0.26304924	41.488834	38.821205	7.3846602	53.739967	9.2007465	-189.64993	-1180.0316	156.24577	-9.6651697	9.2535696	-6.32026	1.3208338	7165.7944	4.6368494	9.5725832	-168.29088	-1146.8832	143.13538	-9.6214104	9.4100304	-6.49754	571.48346	269.62558	301.85785	428.41248	143.07098	537.09418	600.99896	32.232254	63.904793	0.47179949	0.52820051	0.74964982	0.25035018	0.93982458	1.0516472	321.89249	1.149947	0.051642351	4.4542098	1.5241616	1.012217	289.82812
0	S1C(=N)NC(=O)C1=NNc1ccccc1[N+](=O)[O-]	274	9	0.44444445	0.80000001	5	3.0439172	8.0344906	641	24	6	25	51.551067	2.0620427	7	3	0.11538462	6	26	4	5	0.1923077	16	0	9.6533184	4.809401	5.5421882	2.0773504	0	265.25299	18	0	9	0	0	0	5	3	0	1	19	13.120955	5.7151785	8.575387	2.9831634	0	0.52150291	5.2479277	90	1.8178995	1.892891	-1.892891	0.15338551	0.15844257	12.254904	21.089579	6.6995511	47.699276	0	19.649082	0	32.015522	24.509808	0	13.296394	0	59.831665	0	0.66470295	0.54695505	0.25240552	0.33529702	0.45304495	0.082891509	157.56503	129.65338	59.831665	79.480743	107.3924	19.649082	1.8940001	-1.892	1.8940001	-1.892	0.15311509	0.15856236	0.66470295	0.54695505	0.25240552	0.33529702	0.45304495	0.082891509	157.56503	129.65338	59.831665	79.480743	107.3924	19.649082	0.15311509	0.15856236	14.409972	6.43787	3.75	10.93936	4.8013282	2.7601142	2.9179697	31.313551	13.466449	6.3185058	3	0	0	3	6	22.987961	0	0	15.103616	87.022629	82.121918	17.742489	0.88997	18.01075	32.047615	23.862217	50.935009	0	16.663008	0	102.24471	0	37.733036	6.7615499	30.947832	16.663008	100.61772	0	23.401724	70.572739	7.0737691	32.21954	123.16	0.93144637	237.04578	284.77539	1.92	3.3165913	-148.90337	-827.23218	69.67997	-8.7473898	8.7473898	-1.3662699	52.020199	17.253443	-2.8916023	25.955786	0.009816182	-8.3338461	-0.16821586	3.3283303	2.0577621	5.6410389	28.847387	3.8267684	-150.69363	-822.69684	65.711678	-9.6631804	9.6631804	-1.16931	0.98328978	3110.8479	3.4245951	2.4034426	-132.14011	-801.06738	58.516071	-8.8976097	8.8976097	-1.4308	439.24683	207.0838	232.16304	294.12946	145.11739	392.21671	439.25247	25.079241	47.035755	0.471452	0.528548	0.66962224	0.33037779	0.89293009	1.0000129	241.42506	1.2208697	0.001465799	3.4249163	1.5098479	0.13112552	217.26562
0	BrC1=NN=C2=Nc3ccccc3N=C21	274.5	7	0.42857143	0.75	4	2.5263374	7.3219037	274	21	0	18	30.529325	1.6960737	4	0	0	0	20	6	0	0	14	0	8.5622168	4.809401	4.8509717	2.3273504	0	248.063	14	1	9	0	0	0	4	0	0	0	16	9.5436058	5.7151785	6.8433366	3.3164966	0	0.64206427	5	78	1.7452892	0.971982	-0.971982	0.21661779	0.26445869	0	30.460646	6.7432194	11.190562	6.6995511	0	0	68.134659	24.509808	18.842079	0	5.6825762	5.6825762	0	0.89848191	0.6903888	0.063868664	0.10151808	0.30961123	0.037649419	159.88097	122.8517	11.365152	18.064703	55.093979	6.6995511	0.85500002	-0.85500002	0.85500002	-0.85500002	0.19883041	0.27134502	0.96806568	0.6903888	0.031934332	0.031934332	0.30961123	0	172.26311	122.8517	5.6825762	5.6825762	55.093979	0	0.19883041	0.27134502	9.2421875	3.5387523	1.546875	7.1874838	2.6937478	1.1582896	1.3829477	25.957172	9.6228275	5.3298922	4	0	0	0	6	30.207232	0	0	0	113.55838	31.332884	0	1.66049	0	10.467692	0	3.9819686	0	66.897072	0	70.572739	0	45.954094	6.0190001	0	66.897072	3.9819686	0	0	70.572739	10.467692	45.954094	49.439999	1.0195795	177.94568	243.2993	2.063	4.4804993	-103.37812	-507.00659	170.69087	-10.02594	9.4470196	-6.22473	36.212418	11.208834	3.9233699	18.035709	0.211789	-3.0922682	0.38604048	1.5167737	0.27172646	4.8532701	14.11234	4.5689573	-103.20705	-507.63879	127.99234	-9.8701296	9.4815502	-6.25595	0.54435778	2084.0864	2.8985238	4.7116632	-92.200027	-489.4325	153.57751	-10.09868	9.1815596	-6.1316099	376.10617	134.05797	242.04822	337.62537	38.480816	130.4384	235.27086	107.99025	104.83247	0.35643649	0.64356351	0.8976863	0.1023137	0.3468127	0.62554371	199.80914	1.3674446	0.018596292	2.5016234	1.3735634	0.34114194	181.40625
0	O=[N+]([O-])c1ccc(NN=C2Cc3c2ccc2ccccc32)c([N+](=O)[O-])c1	274.5	14	0.5	1	7	3.5835397	9.082016	1816	42	16	38	65.343048	1.7195538	12	4	0.097560972	17	41	3	5	0.12195122	21	0	13.377893	9.9032593	7.8078985	5.9331746	0	348.31799	26	0	18	0	0	0	4	4	0	0	29	18.258783	11.68987	12.541714	8.2491493	0	0.42228913	5.8579812	142	1.2836752	1.8288616	-1.8288616	0.1622851	0.14125031	31.695528	65.398994	6.6995511	8.6190128	0	13.399102	0	18.880524	73.529427	0	13.296394	0	67.862099	0	0.72856897	0.57975841	0.22667497	0.27143106	0.42024159	0.044756077	218.11943	173.56844	67.862099	81.2612	125.81219	13.399102	1.829	-1.827	1.829	-1.827	0.16238381	0.1412151	0.72856897	0.57975841	0.22667497	0.27143106	0.42024159	0.044756077	218.11943	173.56844	67.862099	81.2612	125.81219	13.399102	0.16238381	0.1412151	19.322235	8.1632652	3.9381688	13.130179	5.453702	2.5990973	2.7541571	47.289516	16.290483	9.195735	1	0	0	1	16	9.4210396	0	0	9.4210396	174.97517	94.660301	0	4.02847	0	34.816208	0	101.87002	6.37115	35.531414	0	163.93459	0	8.2702427	9.7562504	14.171232	16.663008	101.87002	6.37115	31.304399	177.65706	2.7567475	0	116.03	0.82236904	299.38062	423.55435	4.7620001	8.7289095	-198.12027	-1303.7036	164.3586	-8.9233503	8.9233503	-1.65409	97.556328	35.003868	-9.1159983	53.454815	0.00188729	-9.7782936	-1.9353203	7.4612484	2.3993719	3.5698299	62.570812	7.8286691	-198.47934	-1295.8579	161.45898	-8.9103498	8.9103498	-1.65089	1.055006	7910.7915	4.7656484	8.0907717	-179.17189	-1272.4901	125.91117	-9.00245	9.00245	-1.70748	570.69501	278.19916	292.49585	410.95917	159.73581	508.82623	534.38989	14.296699	25.563669	0.48747432	0.51252568	0.72010303	0.27989697	0.89159054	0.93638444	332.48724	1.1217971	0.002180557	4.5538049	1.7084754	0.21264644	310.5
0	O=C1N=C(N=C2=CC=CC=C12)C1=Cc2ccccc2OC1=N	275	11	0.45454547	0.83333331	6	3.1693799	8.6285505	1010	38	6	32	50.538963	1.5793426	10	1	0.028571429	6	35	8	2	0.057142857	21	0	11.407076	9.1961527	6.7388506	4.9820509	0	288.28598	22	0	17	0	0	0	3	2	0	0	25	15.104083	10.982763	10.720346	7.1161566	0	0.47938794	5.643856	122	1.450459	1.6638764	-1.6638764	0.17299873	0.17433816	2.2085397	51.264072	0	32.759106	0	12.949531	0	49.019615	67.974068	0	11.365152	0	28.267481	0	0.83887494	0.6122818	0.11050291	0.16112506	0.3877182	0.050622158	214.59056	156.62633	28.267481	41.217014	99.181252	12.949531	1.6619999	-1.663	1.6619999	-1.663	0.1732852	0.17438364	0.83887494	0.6122818	0.11050291	0.16112506	0.3877182	0.050622158	214.59056	156.62633	28.267481	41.217014	99.181252	12.949531	0.1732852	0.17438364	15.5232	6.4814816	3.04	9.7531481	3.9723203	1.82968	1.7610285	41.491928	16.44607	8.0798464	4	0	0	1	12	24.932074	0	0	0	148.90207	54.75145	17.742489	2.5936699	10.999887	13.932831	23.862217	0	3.185575	39.942207	0	172.81744	17.643185	5.2434282	8.4443703	23.862217	44.570946	31.671967	14.800153	0	141.14548	31.576015	0	74.870003	0.77117521	255.80757	373.82684	3.848	2.8066244	-154.84279	-990.64142	113.50424	-8.9216805	9.1571398	-6.2711701	76.570755	17.206703	-2.0735142	53.51646	0.000143949	-8.5085783	0.73269147	3.4701643	0.85339552	1.6445918	55.589977	2.8423429	-155.09047	-988.09381	68.351921	-8.8874798	9.0395699	-6.1155701	0.24583922	4054.5332	3.7502365	3.0427799	-140.43123	-967.85138	73.183357	-8.8043804	9.2191896	-6.3215799	493.20215	243.95905	249.24309	401.86224	91.339905	405.45993	414.49127	5.2840452	9.0313263	0.49464312	0.50535685	0.81480229	0.18519771	0.82209688	0.8404085	282.19449	1.0627443	0.0000259	3.9606862	1.5881383	0.02014729	271.26562
0	Cl.Cl.Cl.Cl.NCCc1cc(N)c(cc1N)CCN	275	9	1	0	0	2.7895918	7.3021564	313	19	6	40	65.550346	1.6387587	22	8	0.22222222	6	36	0	8	0.22222222	30	0	13.191508	5.9831276	4.7556543	3.3618073	0	340.12601	18	0	10	4	0	0	4	0	0	0	14	10.552042	6.5520415	6.6850705	4.1161566	0	0.42440516	4.8073549	64	-0.0000000114	2.0108523	-2.0108523	0.072307482	0.16394515	47.52219	8.5307722	100.84556	0	0	0	0	72.714165	0	144.31784	0	0	0	26.604477	0.93357766	0.60827762	0.066422351	0.066422351	0.39172238	0	373.93054	243.63649	26.604477	26.604477	156.89853	0	2.01	-2.01	2.01	-2.01	0.0721393	0.1641791	0.93357766	0.60827762	0.066422351	0.066422351	0.39172238	0	373.93054	243.63649	26.604477	26.604477	156.89853	0	0.0721393	0.1641791	26.540817	13.432098	7.9338841	31.632561	16.176908	9.6288319	28.428726	45.389446	23.090553	8.7032547	2	0	0	4	12	0	0	0	35.484978	272.9248	13.399102	35.484978	3.0613401	131.58875	0	0	36.879158	6.37115	37.736813	0	35.286369	0	215.51947	8.8643599	0	0	0	6.37115	71.307869	138.81755	36.879158	210.00597	104.08	0.85017025	400.535	400.06812	3.6960001	4.9589911	-169.54826	-800.6496	-95.560013	-7.8344202	7.8344202	0.50964999	51.788105	10.288228	-0.32418603	23.826269	0.004150614	-0.54191113	-0.055979345	12.472965	9.855917	5.252471	24.150455	6.2568913	-166.51721	-782.16687	-43.129101	-8.5523796	8.5523796	-0.047910001	0.54009455	254840.84	27.372509	4.0330558	-149.29245	-776.79498	-73.553131	-8.0060902	8.0060902	0.34178001	884.43774	407.21194	477.22577	837.92377	46.513966	818.49603	959.22382	70.01384	140.72781	0.460419	0.539581	0.94740844	0.052591566	0.92544222	1.0845578	423.06119	1.199739	0.001920297	20.29113	1.5290735	0.88918161	283.5
0	S1c2ccccc2N2C1=C(C#N)c1[nH0]cccc1C2=O	275	8	0.375	0.60000002	5	2.7743032	8.3937788	690	38	12	27	45.372231	1.6804531	7	1	0.033333335	12	30	2	1	0.033333335	15	1	11.016086	8.0414515	6.8377938	4.032692	0	277.30701	20	0	15	0	0	0	3	1	0	1	23	13.68987	9.6983061	9.8088617	5.7996597	0	0.51481563	5.523562	114	1.6591088	1.3386118	-1.3386118	0.1986306	0.20054746	20.930517	45.465343	31.183659	0	0	12.949531	0	49.019615	44.270424	0	17.742489	0	19.249496	0	0.86628926	0.54101342	0.079936095	0.13371074	0.45898658	0.053774647	208.61205	130.28203	19.249496	32.199028	110.52905	12.949531	1.339	-1.34	1.339	-1.34	0.19865571	0.2	0.86628926	0.54101342	0.079936095	0.13371074	0.45898658	0.053774647	208.61205	130.28203	19.249496	32.199028	110.52905	12.949531	0.19865571	0.2	13.648394	5.3252597	2.0369823	9.0707865	3.4552517	1.2985532	1.5670924	38.06955	14.850449	7.702774	3	0	0	0	12	36.991985	0	0	0	163.81227	35.024246	0	2.8118839	3.1243138	22.044313	0	47.661102	29.804539	2.6726406	0	126.25904	0	34.976288	7.5879502	23.862217	47.844887	4.6750479	23.665976	5.9423227	123.07346	5.2587838	32.21954	56.990002	0.81260544	240.81108	341.25662	2.2720001	3.7819395	-136.5943	-854.26556	98.074074	-8.4651098	8.4651098	-1.21099	58.607811	11.696458	-0.43989974	42.651398	0.0000568	-2.6700919	0.17351484	3.6522129	0.1078397	0.43416998	43.091297	4.1213427	-138.17934	-853.56726	70.715767	-8.7247696	8.7247696	-1.2654001	0.42497599	2807.2271	3.1816936	4.3083854	-123.54237	-828.53479	86.955482	-8.69732	8.69732	-1.47237	457.95459	234.68442	223.27016	416.46826	41.486313	314.24243	299.18201	11.414262	15.060427	0.5124622	0.48753777	0.90940952	0.090590455	0.68618691	0.65330064	257.23276	1.0793437	0.000000186	3.264307	1.7505155	0.001407846	256.92188
0	O=C1NN(c2ccccc2)C(=O)C1=Cc1ccccc1	275	11	0.45454547	0.83333331	6	3.173727	8.3416519	826	29	12	32	48.98045	1.5306391	12	2	0.05882353	12	34	3	3	0.088235296	19	0	10.614563	8.850853	6.2277861	4.8987174	1	264.284	20	0	16	0	0	0	2	2	0	0	22	13.949383	10.664926	9.7540197	7.1161566	0	0.49991596	5.4594316	104	1.5800984	1.6102552	-1.6102552	0.17557029	0.16497275	0	53.618797	2.2085397	8.6190128	0	25.899061	0	38.973251	98.03923	0	0	0	31.009195	0	0.77973872	0.65032154	0.12001991	0.22026125	0.34967849	0.10024133	201.45883	168.02168	31.009195	56.908257	90.345413	25.899061	1.6109999	-1.6109999	1.6109999	-1.6109999	0.17566729	0.16511483	0.77973872	0.65032154	0.12001991	0.22026125	0.34967849	0.10024133	201.45883	168.02168	31.009195	56.908257	90.345413	25.899061	0.17566729	0.16511483	14.917356	6.8400002	3.4425001	9.9848738	4.4717441	2.2119355	2.2324898	39.965515	16.354485	7.6652579	2	0	0	1	13	27.133842	0	0	9.4210396	178.31052	32.598614	0	2.148	20.89002	10.517568	47.724434	0	3.185575	3.185575	0	176.43184	17.643185	2.7567475	7.6489701	47.724434	0	20.89002	6.37115	2.7567475	176.43184	28.160751	0	49.41	0.7392593	258.3671	357.49835	2.7909999	1.3094175	-141.57556	-880.46271	62.730289	-8.8318005	8.8318005	-1.03918	66.248589	18.744761	0.33952937	37.702682	0.014137494	-4.6219854	0.20401138	3.5095959	0.36035177	6.073401	37.363152	1.4933995	-141.85927	-876.23553	26.89772	-9.0961199	9.0961199	-0.88139999	0.21294925	3787.9766	3.7858918	0.50924653	-129.65382	-860.07007	29.85593	-8.9194803	8.9194803	-1.0521801	486.09528	259.77698	226.3183	404.23508	81.860184	418.5007	364.59875	33.458675	53.901928	0.53441578	0.46558425	0.83159643	0.1684036	0.86094379	0.75005621	279.84476	1.0371704	0.031358477	4.0612049	1.3353835	0.7191714	254.8125
0	O=C(N1c2cc3[nH]c(C)cc3cc2CC1C)C	275	8	0.5	1	4	2.7751596	7.8892817	473	27	9	33	47.162037	1.4291526	16	4	0.11428571	10	35	1	4	0.11428571	24	0	10.37197	9.0165081	5.9807396	4.5712028	0	228.295	17	0	14	0	0	0	2	1	0	0	19	12.154336	9.8698788	8.0585508	5.6647038	0	0.56150466	5.2479277	96	1.7683308	1.1293442	-1.1293442	0.19919479	0.31707633	84.420525	23.761095	0	8.6190128	12.949531	0	0	85.169922	0	0	0	0	13.566921	0.13689101	0.88341838	0.4324733	0.059940416	0.11658161	0.5675267	0.056641195	201.97055	98.873734	13.703812	26.653343	129.75017	12.949531	1.128	-1.1289999	1.128	-1.1289999	0.19946809	0.31709477	0.88341838	0.4324733	0.059940416	0.11658161	0.5675267	0.056641195	201.97055	98.873734	13.703812	26.653343	129.75017	12.949531	0.19946809	0.31709477	12.055402	4.2806182	1.96	9.0090914	3.1354241	1.4127759	1.6616071	38.310688	21.089312	6.7384868	1	0	0	1	10	13.566921	0	0	5.6825762	162.57596	33.048183	0	2.7737899	3.1243138	5.2587838	44.629715	0	5.9423227	18.868406	0	57.646656	0	102.73479	6.9361701	23.862217	0	19.909843	9.9242916	7.4738488	71.797958	5.2587838	99.978043	36.099998	0.70033795	228.6239	325.97833	2.5009999	1.8172245	-119.08749	-761.68909	16.758289	-7.8906398	7.8906398	0.33506	39.820404	13.975746	-3.6490831	20.297535	0.033828337	-0.036642533	-0.52435565	3.2440085	0.22150342	2.7936409	23.946619	1.5335094	-119.37817	-757.98901	-3.3658299	-8.0276699	8.0276699	0.15102001	0.66613668	2262.741	3.1482501	1.555145	-109.45211	-743.76019	-18.287729	-7.9752698	7.9752698	0.19388001	456.23117	320.37732	130.18088	415.9873	40.243866	361.38562	146.97421	190.19644	214.41139	0.70222586	0.28533974	0.91179061	0.088209376	0.79211074	0.32214856	261.26492	0.96979159	0.048296809	3.3268056	1.5947434	0.73111659	235.40625
0	N1=C(N=C(c2ccccc2)C1=C=1C=CC=CC=1)c1ccccc1	275	10	0.40000001	0.66666669	6	3.1382401	8.7813492	1149	34	12	38	46.57922	1.2257689	15	2	0.048780486	12	41	6	3	0.073170729	23	0	12.554681	11.660254	7.6264782	6.7320509	0	295.36499	23	0	21	0	0	0	2	0	0	0	26	15.484917	14.070704	11.415816	9.7828226	0	0.46357921	5.7004399	122	1.461316	1.3434736	-1.3434736	0.1427184	0.1629989	4.4170794	77.37989	0	11.190562	0	0	0	24.509808	159.31375	2.2085397	0	11.365152	0	0	0.96086174	0.67977822	0.03913825	0.03913825	0.32022178	0	279.01962	197.39725	11.365152	11.365152	92.987534	0	1.363	-1.364	1.363	-1.364	0.11885547	0.16495602	0.96086174	0.67977822	0.03913825	0.03913825	0.32022178	0	279.01962	197.39725	11.365152	11.365152	92.987534	0	0.11885547	0.16495602	16.467455	7.9200001	3.8194444	10.564814	4.967926	2.3549521	2.2819657	49.161896	19.038105	9.3422461	2	0	0	0	18	11.365152	0	0	0	243.75304	24.589664	0	4.5942998	0	5.513495	0	0	6.37115	37.859333	0	264.64777	0	0	9.5833998	0	33.57106	0	10.659424	0	264.64777	5.513495	0	24.719999	0.68031037	290.3848	434.16211	5.171	1.2440881	-143.31563	-1014.9602	167.339	-9.4298201	8.0677099	-5.26513	167.56914	61.24918	0.51036453	51.861938	0.37521821	-4.233211	-8.0486374	52.8344	66.043015	9.2970419	51.351574	1.0466609	-143.43951	-1009.3827	132.48947	-9.2948999	8.1415901	-5.2597699	0.21574715	4215.9077	3.7780354	1.0280584	-131.83362	-995.3316	148.45319	-9.4178104	8.2568398	-5.5204101	560.40613	302.39166	258.01443	550.06348	10.342633	406.4144	346.5134	44.37722	59.900997	0.53959382	0.46040618	0.98154438	0.018455604	0.72521406	0.61832553	326.43973	0.93976432	0.043645348	3.4575603	2.4293027	0.72233516	314.29688
0	N(=Nc1ccc(N=Nc2ccc(N=Nc3ccc(N=Nc4ccccc4)cc3)cc2)cc1)c1ccccc1	275	27	0.48148149	0.9285714	14	4.5025964	10.122843	6859	51	30	60	85.09922	1.4183204	22	8	0.125	30	64	4	12	0.1875	30	0	20.279415	16.701706	11.874323	9.2854691	0	494.56198	38	0	30	0	0	0	8	0	0	0	42	25.832006	20.175152	18.797958	13.531973	0	0.32014427	6.3923173	192	0.85779983	2.0845323	-2.0845323	0.041398756	0.071627833	0	147.43491	0	0	0	0	0	196.07846	73.529427	75.368317	0	0	0	0	1	0.70058572	0	0	0.29941425	0	492.4111	344.9762	0	0	147.43491	0	2.0840001	-2.0799999	2.0840001	-2.0799999	0.041266795	0.071634613	1	0.70058572	0	0	0.29941425	0	492.4111	344.9762	0	0	147.43491	0	0.041266795	0.071634613	29.490931	16.444445	10.413223	18.697948	10.285541	6.4515018	5.0610132	76.269447	29.330553	14.846214	8	0	0	0	22	75.368317	0	0	0	347.7869	53.596409	0	11.3482	0	0	0	0	0	133.30406	0	388.15005	0	22.05398	14.8914	0	133.30406	0	0	22.05398	388.15005	0	0	98.879997	0.72226322	492.4111	684.73932	9.9300003	0.090072192	-251.10501	-1901.97	346.85202	-9.0046797	9.0046797	-0.72346002	108.04462	2.6502841	-4.0519471	73.529251	0.086472176	1.0406532	-0.2167085	7.5904975	0.66807175	24.404829	77.581192	0.032771938	-251.38527	-1906.5055	267.65302	-9.0069399	9.0069399	-0.73861003	0.025597529	35056.359	8.4192429	0							906.74066	464.86142	441.87927	906.74066	0	968.77118	919.10889	22.982128	49.66227	0.51267296	0.48732707	1	0	1.0684104	1.0136403	539.29126	1.0158536	0.009096948	8.7582893	1.2635021	0.83534747	486.84375
0	[Cl+3]([O-])([O-])([O-])[O-].o1c2[c+]cc(C)c3cc(oc3c2c2cc(OC)ccc12)C	275.5	9	0.8888889	8	1	2.9103453	8.5770702	830	39	17	41	66.346138	1.6181985	15	4	0.093023255	20	43	0	4	0.093023255	23	0	14.955733	10.964102	8.7565765	5.4760675	0	378.76398	26	0	18	1	0	0	0	7	0	0	28	19.060114	12.438793	12.169035	7.4206867	0	0.41210872	5.8073549	140	0.0000000163	2.3447359	-2.3447359	0.14501423	0.19578935	57.215591	38.316223	35.64587	20.713423	0	0	12.723906	86.514969	0	14.74075	0	64.77565	0	7.5112681	0.74860597	0.5132004	0.21376692	0.25139406	0.4867996	0.037627142	253.14682	173.54265	72.286919	85.010826	164.61501	12.723906	2.3469999	-2.3440001	2.3469999	-2.3440001	0.14486578	0.19581911	0.74860597	0.5132004	0.21376692	0.25139406	0.4867996	0.037627142	253.14682	173.54265	72.286919	85.010826	164.61501	12.723906	0.14486578	0.19581911	20.727041	8.1632652	4.8994083	16.818024	6.5649271	3.9150586	4.2465038	49.475895	27.658106	9.3282108	4	0	2	0	13	64.77565	0	30.549246	0	197.09271	49.803867	0	4.7635398	10.999887	0	100.00406	0	8.6343956	54.39856	0	128.08662	0	71.895454	8.6671	119.01875	10.999887	0	13.877824	22.227524	105.85911	0	102.0359	103.79	0.85257363	338.15765	444.25955	6.2360001	36.441193	-221.3889	-1455.663	271.57724	-9.3126898	9.3126898	-3.87376	56.703079	27.813362	-6.434401	25.760567	0.01219694	-101.95892	-1.982537	4.8942747	20.657534	0.2052162	32.194969	41.080307	-221.10013	-1423.2097	316.22	-8.82967	8.82967	-4.2341499	10.910465	8824.0479	4.8266921	39.733829	-204.98247	-1436.608	-36.396999	-9.66784	9.66784	-4.15727	604.63184	339.52893	265.10294	420.733	183.89885	796.87439	621.40125	74.426003	175.47313	0.56154656	0.43845347	0.6958499	0.30415013	1.3179498	1.0277349	364.55737	1.1466296	0.009995433	4.3345819	2.0736012	0.43335918	330.32812
0	ClC=1C=C(Cl)C(=NN=C2C3=NC(=O)C=C(N3N=C2N)C(F)(F)F)=C(Cl)C=1	276	12	0.5	1	6	3.3822477	9.1142035	1649	44	0	31	68.845177	2.2208123	5	3	0.090909094	0	33	9	5	0.15151516	24	0	14.489291	6.7320509	7.7078843	2.9820509	0	424.577	26	0	13	3	3	0	6	1	0	0	28	19.223249	7.8174729	12.074406	4.0714984	0	0.41210872	5.8073549	142	1.672662	2.1909254	-2.1909254	0.19832182	0.17362623	16.774651	21.835651	0	53.018253	0	12.949531	9.0455017	31.209358	88.745842	28.263119	41.408482	0	13.566921	6.6511192	0.86949861	0.64873362	0.062503904	0.13050137	0.35126638	0.067997463	281.25537	209.84485	20.21804	42.213074	113.62359	21.995033	2.1900001	-2.188	2.1900001	-2.188	0.19863014	0.17367458	0.86949861	0.64873362	0.062503904	0.13050137	0.35126638	0.067997463	281.25537	209.84485	20.21804	42.213074	113.62359	21.995033	0.19863014	0.17367458	20.727041	7.7879934	4.3795042	17.500544	6.5287046	3.6525767	4.3944573	41.826965	15.253035	8.6134453	5	0	0	1	13	47.512615	0	0	17.742489	194.50197	55.42931	0	2.8597	32.897186	24.964205	23.862217	0	0	80.033119	0	52.929554	0	162.32628	9.2149401	23.862217	114.65668	7.7595162	13.258567	32.897186	52.929554	14.202898	117.44593	95.769997	1.071184	323.46844	396.3623	5.8467598	7.9214354	-254.40195	-1498.3511	18.024031	-9.0841904	9.0076904	-6.3954802	78.732521	38.084305	-0.87878138	35.542786	0.002897827	-3.8160367	0.18444763	4.3085642	0.47754693	0.60952282	36.42157	4.2261372	-251.34038	-1491.3313	-34.772888	-9.8001204	9.4664297	-6.5527902	0.35671347	8460.8428	4.464045	3.5073187	-223.40004	-1447.917	-31.81949	-8.9872303	9.0610504	-6.28613	553.53809	173.13222	380.40591	484.59479	68.943336	379.15955	832.32812	207.2737	453.16858	0.31277379	0.68722624	0.87544972	0.1245503	0.68497461	1.5036509	327.43192	1.3862324	0.005431827	3.9283662	1.7544854	0.28952423	306.28125
0	O=C1N(Cc2ccccc2)C(C)=CC=2OC(N)=C(C#N)C(c3ccccc3)C1=2	276	12	0.5	1	6	3.3054669	9.3590631	1871	50	12	47	69.558243	1.4799626	19	6	0.12	12	50	4	6	0.12	33	1	15.423584	13.13531	9.0063915	7.1182961	0	369.42398	28	0	23	0	0	0	3	2	0	0	31	19.672998	15.38854	13.596556	9.8433371	0	0.39893496	5.9541965	150	1.5596318	2.0403359	-2.0403359	0.12663364	0.15091218	23.761095	101.81745	30.187557	0	0	12.949531	0	35.419662	122.54904	0	17.742489	0	22.721796	0	0.90284228	0.54047048	0.06188719	0.097157732	0.45952952	0.035270542	331.47729	198.43298	22.721796	35.671326	168.71564	12.949531	2.04	-2.04	2.04	-2.04	0.1264706	0.1509804	0.90284228	0.54047048	0.06188719	0.097157732	0.45952952	0.035270542	331.47729	198.43298	22.721796	35.671326	168.71564	12.949531	0.1264706	0.1509804	21.240376	9.4276857	4.396462	14.454813	6.316267	2.9128003	3.2607305	58.053066	25.624933	10.796002	2	0	0	1	19	31.30941	0	0	17.742489	254.9436	43.56089	0	3.960984	32.897186	8.3830976	34.862103	47.661102	6.37115	19.185926	4.4107962	194.07503	0	51.765594	10.50744	34.862103	34.18367	0	46.569618	32.897186	212.5146	5.2587838	33.326015	79.349998	0.72085136	367.14862	512.48285	3.303	6.8597212	-193.62402	-1565.1853	67.887352	-8.6785402	8.6785402	-0.47597	70.782501	10.928129	-4.307519	56.141273	0.027193297	-4.1357832	0.59941411	6.8250895	0.61033016	-3.7386007	60.448792	6.4120727	-193.91972	-1553.2393	57.51545	-8.8192902	8.8192902	-0.67789	0.56366503	5053.3896	3.6985273	6.6847587	-177.3333	-1537.835	46.69833	-8.8612499	8.8612499	-0.72463	608.30072	367.48218	240.81851	575.25653	33.044155	749.6637	491.26978	126.66367	258.39389	0.60411268	0.39588729	0.94567794	0.054322075	1.2323899	0.80761003	391.14157	1.0158604	0.16897416	3.0209117	2.4266443	1.2417901	363.65625
0	O=C1NN(c2ccccc2)C(=O)C1=CNc1ccccc1	276	12	0.5	1	6	3.3171513	8.4705429	989	30	12	34	54.113132	1.5915627	13	3	0.083333336	12	36	3	4	0.11111111	21	0	11.114563	8.850853	6.4777861	4.6100426	1	279.29898	21	0	16	0	0	0	3	2	0	0	23	14.656489	10.664926	10.25402	6.7079082	0	0.48250595	5.523562	108	1.5078158	1.7891966	-1.7891966	0.15853167	0.14845392	23.445467	53.618797	10.827553	8.6190128	0	25.899061	0	49.019615	73.529427	0	0	0	31.146088	0	0.79339331	0.55665457	0.11280522	0.20660672	0.4433454	0.093801491	219.05988	153.69513	31.146088	57.045151	122.40989	25.899061	1.789	-1.79	1.789	-1.79	0.1587479	0.14860335	0.79339331	0.55665457	0.11280522	0.20660672	0.4433454	0.093801491	219.05988	153.69513	31.146088	57.045151	122.40989	25.899061	0.1587479	0.14860335	15.879017	7.5130072	3.8548484	10.854949	5.0288019	2.538552	2.5993993	41.732307	18.107691	7.970603	2	0	0	2	12	27.133842	0	0	15.103616	180.59299	39.298164	0	2.0604	20.89002	28.528318	47.724434	0	0	3.185575	0	193.64619	0	5.513495	8.0218401	47.724434	0	20.89002	3.185575	23.524246	193.64619	10.517568	0	61.439999	0.74721736	276.10501	373.78549	1.846	3.8136783	-151.17097	-948.52222	55.668221	-8.6167803	8.6167803	-0.90891999	70.745453	21.143751	0.87013167	40.617817	0.000843802	-6.3874269	0.55277067	3.6068971	0.41760731	4.8233757	39.747684	3.2577775	-151.46745	-947.28577	27.90106	-9.0677605	9.0677605	-0.81691003	0.2199991	4900.1421	4.1886072	3.2475936	-137.37968	-924.12091	22.75563	-8.6988297	8.6988297	-0.97558999	515.35425	267.66205	232.87279	425.71652	89.637695	478.84741	416.84229	34.789265	62.005123	0.51937491	0.45186937	0.82606584	0.17393415	0.92916173	0.80884618	296.21628	1.013847	0.0000455	4.4941244	1.4971862	0.030302579	275.48438
0	Sc1[nH0][nH0]c([nH0]1N=Cc1ccc(F)cc1)C(F)(F)F	276	10	0.5	1	5	3.1541259	8.1847162	744	26	11	25	51.367348	2.0546939	6	4	0.15384616	11	26	1	5	0.1923077	14	0	10.029104	5.3867512	5.3394179	2.3600423	1	290.24399	19	0	10	0	4	0	4	0	0	1	20	14.043606	6.3449349	8.876029	3.3299165	0	0.5023343	5.321928	98	1.8400055	1.5508436	-1.5508436	0.29284236	0.13250075	0	38.072845	16.801943	0	13.166624	11.190562	9.0455017	26.718348	24.509808	45.205067	45.146946	11.908636	0	0	0.81258214	0.63486439	0.049256809	0.18741788	0.36513561	0.13816108	196.45496	153.4888	11.908636	45.311325	88.277481	33.402691	1.55	-1.55	1.55	-1.55	0.29290321	0.13225806	0.81258214	0.63486439	0.049256809	0.18741788	0.36513561	0.13816108	196.45496	153.4888	11.908636	45.311325	88.277481	33.402691	0.29290321	0.13225806	15.39	6.1854935	3.9861591	11.418041	4.5063725	2.8629515	2.7081025	31.128757	16.951242	6.2952356	3	0	0	0	13	28.263119	0	0	0	182.82742	24.357187	0	2.9617	0	35.102585	17.214357	0	5.513495	63.463196	7.7595162	79.693756	0	59.840454	6.2433	0	111.60605	8.4525948	5.513495	9.1210184	70.572739	0	63.321468	81.870003	0.996665	241.76628	291.21518	3.5917599	5.7162957	-187.44115	-960.71216	-46.76741	-9.4403896	9.4403896	-1.47514	40.804688	6.3850064	4.1705937	26.252398	0.13024151	-3.701196	0.53601354	1.3816588	0.31309777	6.1193709	22.081804	5.726697	-188.06332	-963.21954	-91.821732	-9.9343796	9.9343796	-1.5810699	0.67779601	3635.6743	3.539247	5.8310075	-167.87253	-919.09338	-71.70491	-9.7204304	9.7204304	-1.7544	454.56436	150.46758	304.09677	395.72647	58.837875	233.22475	471.35001	153.62921	238.12527	0.3310149	0.66898513	0.87056208	0.12943794	0.51307309	1.0369269	251.83553	1.3463517	0.055901546	3.0220976	1.7078562	0.71452987	215.57812
0	O=[N+]([O-])c1c(C=Cc2ccccc2)c(NC(=O)C)cc(NC(=O)C)c1C=Cc1ccccc1	276	14	0.5	1	7	3.5205224	9.848546	3104	49	18	56	86.203629	1.5393505	23	11	0.18965517	18	58	5	13	0.22413793	35	0	18.240461	15.160254	10.217088	8.2200851	0	441.487	33	0	26	0	0	0	3	4	0	0	35	23.794317	17.802753	15.846245	11.570517	0	0.3442024	6.129283	164	1.7762848	2.562716	-2.562716	0.11283642	0.12705071	63.087669	85.825005	0	17.238026	25.899061	6.6995511	0	41.181789	147.05885	0	0	0	61.064888	0.27378201	0.79047227	0.55668831	0.13681632	0.20952775	0.44331169	0.072711423	354.39133	249.57932	61.338673	93.937286	198.74931	32.598614	2.5599999	-2.5650001	2.5599999	-2.5650001	0.11289062	0.12709552	0.79047227	0.55668831	0.13681632	0.20952775	0.44331169	0.072711423	354.39133	249.57932	61.338673	93.937286	198.74931	32.598614	0.11289062	0.12709552	27.585306	13.921231	8.5612364	18.955925	9.444766	5.7543426	5.425281	67.60424	29.635761	12.723539	2	0	0	2	22	27.133842	0	0	11.365152	308.80652	79.928764	0	5.8523998	0	53.624683	47.724434	50.935009	12.7423	0	0	194.07503	70.572739	74.922272	13.24438	54.810047	0	50.935009	12.7423	44.291744	194.07503	81.090302	66.652031	104.02	0.73424327	448.32861	601.28162	5.6599998	0.95463657	-240.35983	-1969.4523	40.875271	-8.9182196	8.9182196	-0.41841	112.83885	10.645542	-5.9751363	65.621513	0.04830787	-6.5770764	2.149256	6.6472411	0.47114846	27.72699	71.596649	2.609184	-240.82776	-1953.1511	47.860359	-9.2444696	9.2444696	-0.70945001	0.44218826	9798.748	4.7111435	1.0675589	-220.80099	-1936.0084	16.953159	-8.8229103	8.8229103	-0.49805	751.08606	451.20102	299.88501	619.62164	131.46437	1155.0746	769.20502	151.31602	385.8696	0.60073149	0.39926851	0.82496762	0.17503238	1.5378727	1.0241238	478.72131	1.0361264	0.040259778	4.2905092	2.8521681	0.86088377	426.09375
0	O=[N+]([O-])c1ccc(NN=C(Cc2ccccc2)C(=NNc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)cc1	276	17	0.47058824	0.8888889	9	3.8218772	10.244769	4995	54	24	62	101.00536	1.6291187	24	11	0.16923077	24	65	4	13	0.2	37	0	20.228367	15.806519	11.700253	9.128315	0	508.53799	38	0	28	0	0	0	6	4	0	0	41	26.744066	18.760939	18.474367	12.865306	0	0.31455502	6.3575521	190	1.3727655	2.6218789	-2.6218789	0.10344622	0.098528415	96.882889	98.232117	0	17.238026	0	13.399102	0	53.436695	122.54904	0	26.592789	0	67.862099	0	0.83623058	0.54503137	0.1367656	0.16376942	0.45496863	0.027003825	414.93155	270.44061	67.862099	81.2612	225.75214	13.399102	2.628	-2.618	2.628	-2.618	0.10312025	0.098548509	0.83623058	0.54503137	0.1367656	0.16376942	0.45496863	0.027003825	414.93155	270.44061	67.862099	81.2612	225.75214	13.399102	0.10312025	0.098548509	30.947056	16.444445	10.413223	21.242556	11.163599	7.0146775	6.2406154	75.091034	30.068968	14.324907	2	0	0	2	24	18.842079	0	0	18.842079	328.64304	108.0594	0	6.22434	0	55.461185	0	101.87002	6.37115	71.062828	0	317.57733	0	11.02699	14.86002	14.171232	33.326015	101.87002	6.37115	46.803448	355.31412	5.513495	0	140.42	0.75995755	496.19275	669.16632	7.2179999	9.6089811	-278.75964	-2406.9963	190.96378	-9.19491	9.19491	-1.151	123.55908	23.743481	-3.7992778	75.324554	0.052974403	-7.7353187	1.2238607	6.8000917	1.4052936	16.414127	79.123825	9.8566113	-279.22607	-2391.9326	206.68175	-9.5070896	9.5070896	-1.3050801	1.7549928	13790.997	5.207582	9.0050755	-252.63448	-2358.0752	156.5968	-9.35256	9.35256	-1.21725	790.00684	436.98099	353.02585	617.99158	172.01524	1148.386	924.22162	83.955139	224.16435	0.55313569	0.44686431	0.78226107	0.21773893	1.4536406	1.1698908	534.07684	1.0639218	0.23783255	3.8078496	2.7085187	1.857015	477.98438
0	[S+2]([O-])([O-])(O)c1cc2oc([nH0]c2c2cccc(NC(=O)c3ccccc3)c12)c1ccccc1	276	15	0.46666667	0.875	8	3.5649617	9.7284393	2807	55	25	48	80.429459	1.6756138	16	6	0.11538462	27	52	1	6	0.11538462	24	0	17.33507	13.082904	11.112415	7.3927345	0	444.46698	32	0	24	0	0	0	2	5	0	1	36	22.294317	15.672997	15.414835	10.599319	0	0.36708876	6.1699252	178	1.333284	2.6794033	-2.6794033	0.11588689	0.16231747	6.6256189	88.994034	20.420874	17.077532	12.949531	12.949531	4.1846013	61.274521	98.03923	0	0	37.6991	23.775803	2.6406472	0.75635886	0.57788765	0.16583136	0.24364111	0.42211232	0.077809751	292.43179	223.42931	64.115547	94.199211	163.20172	30.083664	2.6819999	-2.677	2.6819999	-2.677	0.11595824	0.16249533	0.75635886	0.57788765	0.16583136	0.24364111	0.42211232	0.077809751	292.43179	223.42931	64.115547	94.199211	163.20172	30.083664	0.11595824	0.16249533	23.728395	9.9323606	5.0347223	17.302773	7.1634226	3.6030207	3.8733461	62.018688	28.821312	12.085477	5	0	0	2	19	51.266022	0	0	5.6825762	234.33768	61.773224	16.008261	4.5812998	22.930752	88.226753	8.583149	0	27.047791	11.058081	0	267.33643	0	2.7567475	12.07508	81.541252	39.716282	1.5507339	3.185575	41.099342	247.00458	5.2587838	8.583149	109.5	0.80763072	386.63101	550.33441	4.448	4.9321232	-238.50211	-1864.6322	-32.97612	-8.90413	8.90413	-1.71328	93.919159	12.306726	-9.5079517	62.953247	0.1021921	-4.1280055	0.9590897	10.651978	5.7524686	6.9459262	72.461197	6.4141722	-240.18265	-1848.9644	88.969017	-9.0118599	9.0118599	-1.85163	1.1646897	10161.782	4.7815113	5.6618428	-219.67668	-1819.498	-50.525928	-8.54776	8.54776	-1.61893	671.74719	360.74582	311.0014	554.19086	117.55634	967.52026	832.55078	49.744396	134.96948	0.53702611	0.46297386	0.82499915	0.17500086	1.440304	1.2393811	414.37158	1.1340704	0.01209952	5.0452285	1.9276578	0.55496413	391.92188
0	O=C1N=C2N(N=C(N)C2=NN=C=2C=CC(OC)=CC=2)C(C)=C1	277	12	0.5	1	6	3.3700719	8.5993195	1123	34	0	35	60.606445	1.7316127	13	5	0.13513513	0	37	9	7	0.1891892	28	0	12.016666	8.3867512	6.4691367	3.3987174	0	297.298	22	0	14	0	0	0	6	2	0	0	24	15.68987	9.5769854	10.579719	4.6935067	0	0.46637034	5.5849624	116	1.5204606	1.909613	-1.909613	0.14341512	0.19920379	56.748272	42.581608	0	46.318703	0	12.949531	0	74.466843	0	28.263119	5.6825762	0	13.566921	9.1548758	0.87688184	0.45260495	0.078423373	0.12311816	0.54739505	0.044694789	254.06113	131.13434	22.721796	35.671326	158.59811	12.949531	1.909	-1.91	1.909	-1.91	0.14353064	0.19895288	0.87688184	0.45260495	0.078423373	0.12311816	0.54739505	0.044694789	254.06113	131.13434	22.721796	35.671326	158.59811	12.949531	0.14353064	0.19895288	16.84375	7.2664361	3.7530863	11.439472	4.8353519	2.4606192	2.514267	41.51231	21.045691	7.8085275	5	0	0	1	7	47.512615	0	0	17.742489	144.10934	66.391586	0	0.59189999	32.897186	17.204689	34.862103	0	0	110.15859	0	88.215919	0	33.326015	8.3332396	34.862103	69.776344	0	8.0001755	32.897186	88.215919	14.202898	68.709885	105	0.79457802	289.73245	374.15833	3.2320001	10.247238	-166.8614	-1049.9451	137.85152	-8.5142498	8.3484602	-5.7246499	73.299431	38.582981	-2.8128138	33.750969	0.000420787	-2.9758751	-0.10857226	3.4480557	0.51254451	-2.3744237	36.563782	9.2634077	-167.27307	-1050.538	73.531013	-8.7678404	8.2075796	-5.5859199	0.70393884	5243.5825	4.199698	6.0093241	-148.10426	-1019.3232	88.730087	-8.6623602	8.62708	-5.8319998	531.99927	343.02554	188.97372	454.59622	77.403053	654.83575	360.93982	154.05182	293.89597	0.64478576	0.35521424	0.85450536	0.14549465	1.230896	0.67845923	304.8537	1.0661216	0.004604093	4.4820976	1.6049114	0.30412585	278.85938
0	O=C1NN(c2ccccc2)C(=O)C1=NNc1ccc(C)cc1	277	13	0.46153846	0.85714287	7	3.4090564	8.5987835	1143	32	12	36	58.814331	1.6337314	14	4	0.10526316	12	38	3	5	0.13157895	23	0	11.907076	9.1961527	6.7583332	4.7320509	1	294.314	22	0	16	0	0	0	4	2	0	0	24	15.526733	10.828063	10.647867	6.6935067	0	0.46637034	5.5849624	114	1.4883246	1.9045022	-1.9045022	0.15877914	0.13857301	19.495708	45.088024	0	17.238026	6.6995511	12.949531	12.949531	67.767296	63.483059	0	13.296394	0	31.009195	0	0.78064483	0.60541475	0.106937	0.21935518	0.39458525	0.11241819	226.3685	175.55594	31.009195	63.607811	114.42037	32.598614	1.906	-1.904	1.906	-1.904	0.15844701	0.13865547	0.78064483	0.60541475	0.106937	0.21935518	0.39458525	0.11241819	226.3685	175.55594	31.009195	63.607811	114.42037	32.598614	0.15844701	0.13865547	16.84375	7.7134986	4.1103301	11.660617	5.2377048	2.7520592	2.7761304	43.499104	19.200897	8.2438021	3	0	0	2	11	36.554882	0	0	18.842079	173.89345	45.997715	0	1.84092	20.89002	31.162542	47.724434	0	3.185575	16.663008	0	158.78867	0	38.839512	8.4307404	47.724434	16.663008	20.89002	3.185575	23.401724	158.78867	13.274315	33.326015	73.800003	0.75790238	289.97632	388.32703	2.392	1.7872118	-160.69569	-1029.5964	85.419289	-8.6328297	8.6328297	-0.86251003	79.63958	23.692545	4.6896844	46.801987	0.000292936	-5.1672478	0.69480765	3.9448624	0.80621481	4.5050864	42.112301	1.6246976	-161.03976	-1024.0565	48.547878	-8.9744501	8.9744501	-1.00743	0.38178712	5609.1982	4.3656101	2.2893076	-145.03885	-1004.4526	48.981789	-8.59202	8.59202	-1.00188	546.07153	296.9371	249.13441	443.03519	103.03632	565.96216	474.3519	47.802704	91.610222	0.54376966	0.45623037	0.81131351	0.1886865	1.0364249	0.8686626	310.76862	1.0154777	0.001870278	4.8655462	1.4868977	0.21041888	289.82812
0	S=C1Sc2ccccc2N1CN1CCCCC1	277	9	0.44444445	0.80000001	5	2.9069257	7.8751736	510	24	6	33	50.359291	1.5260391	16	2	0.057142857	6	35	1	2	0.057142857	28	0	11.395959	8.052042	7.3765922	3.8273504	0	264.41699	17	0	13	0	0	0	2	0	0	2	19	11.664926	8.8031187	8.3433371	4.6498299	0	0.56150466	5.2479277	90	1.6084733	0.95178902	-0.95178902	0.12143935	0.30364439	90.574333	43.275654	31.384512	0	0	0	0	41.912434	52.971741	0	0	0	0	0	1	0.36477265	0	0	0.63522738	0	260.11868	94.884171	0	0	165.2345	0	0.95499998	-0.95099998	0.95499998	-0.95099998	0.12146597	0.30389065	1	0.36477265	0	0	0.63522738	0	260.11868	94.884171	0	0	165.2345	0	0.12146597	0.30389065	12.055402	5.3254437	2.5599999	11.232744	4.9388866	2.3653703	3.2633679	41.548687	24.871311	7.5796957	2	0	0	0	12	31.384512	0	0	0	199.99422	17.351225	0	2.8710001	3.1243138	3.1243138	0	54.889908	0	1.5507339	0	70.572739	56.605217	80.16832	7.7669001	0	3.1243138	4.6750479	0	2.7567475	127.17796	54.889908	77.411568	38.57	0.76681685	260.11868	344.82419	3.3670001	4.9383025	-116.50343	-783.11389	60.678509	-8.25739	8.25739	-0.65232998	31.808084	11.784545	0.27940628	30.179155	0.014542534	0.049906436	0.17684153	3.3802359	0.12791634	-13.727235	29.899748	4.610034	-119.68451	-783.34131	50.989632	-8.5751896	8.5751896	-0.60671002	0.36879712	2574.124	3.120111	6.3508081	-107.66217	-761.10748	59.615349	-8.58183	8.58183	-1.25555	462.81039	327.88089	128.16219	462.81039	0	313.12625	121.88225	199.7187	191.24402	0.70845622	0.2769216	1	0	0.67657566	0.26335242	277.6142	1.0308656	0.1293069	2.9459763	1.4456526	1.0593516	256.5
0	[I-].O=[N+]([O-])c1ccc2[nH0](c3ccc(C)cc3)c([nH0+](C)c2c1)C	277	11	1	0	0	3.1260846	8.4941263	886	36	15	38	64.666359	1.7017462	16	5	0.12820514	16	39	1	5	0.12820514	22	0	14.735052	10.041451	6.7134037	4.559401	0	409.22699	22	0	16	0	0	1	3	2	0	0	23	15.1459	11.413849	9.9860706	6.2540202	0	0.4530769	5.523562	114	0.0000000821	2.1703734	-2.1703734	0.12688874	0.46075019	56.594898	82.175484	6.6995511	13.399102	0	17.890114	0	55.51239	26.718348	0	0	0	33.931049	58.088055	0.68687636	0.49642557	0.26215598	0.31312364	0.50357443	0.050967678	241.09978	174.24983	92.019104	109.90922	176.75916	17.890114	2.1689999	-2.1689999	2.1689999	-2.1689999	0.12678654	0.46104196	0.68687636	0.49642557	0.26215598	0.31312364	0.50357443	0.050967678	241.09978	174.24983	92.019104	109.90922	176.75916	17.890114	0.12678654	0.46104196	18.340265	7.2664361	3.4404707	15.160714	5.9487519	2.7968371	4.0994239	49.082687	22.707312	9.7155495	0	1	2	0	12	0	58.088055	0	0	209.6124	71.919815	0	0.34323999	71.770172	8.9847088	0	50.935009	5.513495	0	0	130.54732	0	102.30596	8.0860395	78.855789	1.8990928	50.935009	5.513495	9.8017693	123.50229	0	99.549217	54.630001	0.96051133	351.009	426.05121	6.401	5.3002524	-167.91174	-1100.5732	120.44939	-8.2062302	8.2062302	-1.03506	62.251427	8.2450609	-4.2278886	37.025806	0.054141548	-55.0228	0.81995362	4.2189045	9.5260134	11.887559	41.253696	5.4984517	-167.96248	-1079.3611	113.34899	-8.2434101	8.2434101	-0.90096003	5.0415316	7285.4565	4.219357	12.091009	-151.85638	-1098.1763	57.209831	-5.5630498	5.5630498	-2.30705	569.5896	319.40173	250.18785	377.72147	191.86813	692.78235	542.65747	69.213882	150.12492	0.5607577	0.43924233	0.66314673	0.3368533	1.2162834	0.95271659	362.19443	1.2729915	0.066453464	3.3465331	2.0312288	0.8626883	321.46875
0	O=C1C(C)C2CC(O)C3C1(C2O)C(O)CC1C(C)(C)CCC(O)C31CO	277.5	8	0.5	1	4	2.7283151	9.1973104	1231	67	0	58	77.81456	1.3416303	32	9	0.14754099	0	61	1	9	0.14754099	60	0	15.798653	13.154336	9.9382467	8.3850994	0	368.47	26	0	20	0	0	0	0	6	0	0	29	19.231686	13.231687	12.062291	8.4684334	0	0.42228913	5.8579812	158	1.9505873	2.5989599	-2.5989599	0.080735691	0.15173529	89.573105	60.163322	8.458519	0	51.620865	0	0	34.805252	56.243034	0	0	0	13.566921	38.8377	0.7055344	0.40607306	0.14834209	0.2944656	0.59392697	0.1461235	249.24324	143.45291	52.404621	104.02548	209.81581	51.620865	2.602	-2.598	2.602	-2.598	0.080707148	0.15165512	0.7055344	0.40607306	0.14834209	0.2944656	0.59392697	0.1461235	249.24324	143.45291	52.404621	104.02548	209.81581	51.620865	0.080707148	0.15165512	19.322235	5.7600002	2.0192044	18.643654	5.5494971	1.9433566	3.9793425	61.349377	35.940624	9.3548994	6	0	0	5	19	13.566921	0	0	0	216.18604	8.458519	67.834602	0.089900002	126.92613	5.6876111	49.736813	20.926258	17.643185	0	0	0	75.473625	99.978043	9.2868996	23.862217	126.92613	17.643185	25.874598	0	75.473625	26.613869	99.978043	118.22	0.75092947	353.26871	490.68521	-0.30199999	4.0142922	-213.56136	-1955.1091	-259.51617	-9.8882303	9.8882303	0.81705999	488.95465	277.82892	-3.8518853	109.60918	0.36798865	-6.5627413	0.12602018	60.276592	6.3657351	41.086498	113.39295	3.3850782	-214.31911	-1905.1321	-186.8474	-10.08804	10.08804	0.95670998	0.5803104	3703.7891	3.1704583	1.6294208	-200.59372	-1921.6974	-249.35515	-10.224	10.224	0.58889002	524.74615	386.49136	138.25479	385.81885	138.92731	1005.6506	359.18594	248.23657	646.4646	0.73653013	0.26346985	0.73524857	0.26475146	1.9164515	0.68449467	349.96454	1.0510353	0.21674399	2.7505851	1.8700972	1.2805562	350.57812
0	Cl.NC1C(N(C)C)C2CCC1(C)C2(C)C	277.5	5	1	0	0	2.2022989	7.368474	248	27	0	40	51.761169	1.2940292	25	7	0.175	0	40	0	7	0.175	40	0	11.395573	9.1462641	5.7417779	4.2558188	0	232.799	15	0	12	1	0	0	2	0	0	0	15	10.723615	9.1462641	6.3212028	4.2558188	0	0.56650949	4.9068904	82	0.0000000524	1.1204519	-1.1204519	0.12976876	0.29048344	100.13042	0	25.21139	0	0	0	0	63.880005	56.243034	36.07946	0	0	0	6.6511192	0.9769215	0.56508052	0.023078505	0.023078505	0.43491948	0	281.54431	162.85362	6.6511192	6.6511192	125.3418	0	1.125	-1.1210001	1.125	-1.1210001	0.12888889	0.2899197	0.9769215	0.56508052	0.023078505	0.023078505	0.43491948	0	281.54431	162.85362	6.6511192	6.6511192	125.3418	0	0.12888889	0.2899197	13.066667	3.5	1.3254437	14.354911	3.8718834	1.4745666	3.7053695	42.169827	29.070175	6.6013203	2	0	0	1	13	0	0	0	0	244.41759	0	17.742489	2.5020001	32.897186	3.1243138	7.9639373	0	4.4107962	65.794373	0	0	37.736813	152.47954	6.7027402	0	3.1243138	4.4107962	7.9639373	32.897186	37.736813	0	218.27391	29.26	0.68364269	288.19543	340.52731	2.9389999	1.703806	-115.75269	-759.70337	-26.47473	-8.25811	8.25811	1.12731	308.92575	177.63385	0.70077252	74.542793	0.0000107	1.0626273	0.68158066	53.177834	2.4141183	2.8897326	73.84201	2.4978762	-115.2616	-749.51917	8.6882496	-9.3032904	9.3032904	0.37733999	0.1732081	5185.7812	4.7197232	1.4465276	-106.24017	-744.74628	-34.207142	-8.3196402	8.3196402	1.01841	539.67639	333.67654	205.99982	532.76562	6.9107704	375.38614	230.9258	127.67674	144.46034	0.61829013	0.3817099	0.9871946	0.012805398	0.69557637	0.4278968	287.67383	1.0181178	0.21863699	2.9601281	1.7264099	1.3841155	228.65625
0	Clc1ccc(cc1)C(Cl)=NO	278	7	0.42857143	0.75	4	2.5117786	6.5841622	160	13	6	16	30.738874	1.9211797	5	2	0.125	6	16	1	3	0.1875	9	0	6.9716153	3.809401	3.6288674	2.0713673	0	190.02899	11	0	7	2	0	0	1	1	0	0	11	8.2675848	4.5604777	5.236382	2.9663265	0	0.68403846	4.4594316	50	2.3085203	0.71631223	-0.71631223	0.34435105	0.36953431	6.7282863	17.061544	0	9.0107584	10.324173	0	0	24.509808	83.673698	10.885262	0	0	11.166143	0	0.87603623	0.75124109	0.064410269	0.12396375	0.2487589	0.059553485	151.86935	130.23491	11.166143	21.490316	43.12476	10.324173	0.71499997	-0.71700001	0.71499997	-0.71700001	0.34545454	0.36959553	0.87603623	0.75124109	0.064410269	0.12396375	0.2487589	0.059553485	151.86935	130.23491	11.166143	21.490316	43.12476	10.324173	0.34545454	0.36959553	9.090909	4.1326532	2.5	8.6532011	3.9126444	2.3556499	3.0778999	21.915964	6.306035	4.5884161	2	0	0	1	8	10.885262	0	0	0	129.12616	9.0107584	16.965525	2.7409	0	3.0717793	25.604103	0	3.185575	19.399862	0	74.073341	0	78.297287	4.6810799	0	19.399862	25.604103	3.185575	3.5006065	70.572739	3.0717793	78.297287	32.59	0.94048148	173.35968	202.05501	3.3210001	0.94244206	-97.057137	-396.76849	13.07547	-9.4447603	9.4447603	-0.67056	30.220907	2.9104807	1.5784222	24.509493	0.0000673	-2.9293671	0.88255173	1.9180217	0.05215919	0.000292429	22.931072	1.2453216	-95.519951	-393.23981	2.86531	-9.6141005	9.6141005	-0.94819999	0.1554296	1628.1243	2.9270749	0.33308557	-86.453728	-383.38574	18.74605	-9.3143501	9.3143501	-0.76481998	351.25452	120.77856	230.47595	296.63074	54.623783	86.356667	165.25125	109.69739	78.894585	0.34384912	0.65615088	0.84448946	0.15551056	0.24585213	0.47046018	181.3813	1.2043827	0.000000313	2.3888803	1.3809761	0.001336025	157.78125
0	ClC(c1ccc(cc1)C(Cl)C(Cl)c1ccc(C#N)cc1[N+](=O)[O-])C(Cl)c1ccc(C#N)cc1[N+](=O)[O-]	278	19	0.47368422	0.89999998	10	3.9650807	10.025602	4502	63	18	50	94.850739	1.8970149	14	10	0.1923077	18	52	2	10	0.1923077	30	2	21.040325	13.082904	11.862141	7.6188021	1	564.21198	36	0	24	4	0	0	4	4	0	0	38	26.568186	15.413485	17.081825	10.382143	0	0.32203031	6.2479277	184	1.5466466	2.3434331	-2.3434331	0.11817683	0.11023204	28.926888	116.65218	0	0	0	13.399102	0	53.436695	49.019615	118.32779	35.484978	0	67.862099	0	0.83179545	0.67092717	0.14046943	0.16820456	0.32907286	0.027735133	401.84814	324.13116	67.862099	81.2612	158.97818	13.399102	2.3380001	-2.3440001	2.3380001	-2.3440001	0.11847733	0.11006826	0.83179545	0.67092717	0.14046943	0.16820456	0.32907286	0.027735133	401.84814	324.13116	67.862099	81.2612	158.97818	13.399102	0.11847733	0.11006826	30.540167	13.875172	7.3587961	25.281807	11.421015	6.033113	8.0206633	67.903099	20.816898	13.781167	2	0	0	0	28	35.484978	0	0	0	356.39804	81.2612	0	8.1483679	0	14.171232	0	197.19221	19.113449	0	0	176.43184	18.903311	162.10808	13.68848	14.171232	62.118713	101.87002	71.220253	5.513495	176.43184	0	156.59457	139.22	0.91145647	483.10934	619.0224	7.7859998	3.8607645	-297.52402	-2260.272	122.39772	-10.1916	10.1916	-1.71075	104.14394	15.149785	-5.4553499	60.546356	0.054344021	-10.497613	2.068959	10.881397	3.4207268	15.443105	66.001701	4.674387	-294.47693	-2231.657	150.70512	-10.30275	10.30275	-1.93878	1.3146197	16666.471	5.4350142	2.9902534	-266.28525	-2213.8564	112.73737	-10.28379	10.28379	-1.80836	772.87292	269.16183	503.71112	637.07031	135.80261	629.30035	1180.6989	234.54929	551.3985	0.34826142	0.65173858	0.82428855	0.17571142	0.81423521	1.5276753	503.55389	1.2326188	0.054369185	4.8813653	1.899444	1.1381978	457.73438
0	O=C1C(=C)C2(O)CC(OC(=O)C)C3C1(C2OC(=O)C)C(OC(=O)C)CC1C(C)(C)CCC(OC(=O)C)C31C	278.20001	10	0.5	1	5	3.1181717	10.305886	3501	85	0	76	107.59602	1.4157372	38	16	0.20253165	0	79	6	17	0.21518987	73	0	23.121084	18.999636	13.089921	10.086388	1	534.60199	38	0	28	0	0	0	0	10	0	0	41	28.585058	19.75663	17.433006	10.78027	0	0.31455502	6.3575521	218	2.0396025	3.388515	-3.388515	0.076559082	0.11247893	218.12753	40.307102	4.9049287	8.458519	10.324173	58.833996	0	26.103939	78.544304	0	0	0	67.834602	17.782564	0.70864266	0.35816577	0.16117033	0.29135737	0.64183426	0.13018703	376.44632	190.26541	85.617172	154.77534	340.95624	69.158173	3.3889999	-3.3889999	3.3889999	-3.3889999	0.076423727	0.11242254	0.70864266	0.35816577	0.16117033	0.29135737	0.64183426	0.13018703	376.44632	190.26541	85.617172	154.77534	340.95624	69.158173	0.076423727	0.11242254	30.947056	10.370242	4.628099	26.772707	8.9348154	3.9761076	6.2949786	82.63813	53.995865	13.406927	6	0	0	1	23	67.834602	0	0	0	338.96127	77.307541	13.566921	2.4356999	25.385227	36.669468	189.18523	0	8.8215923	3.185575	0	0	75.473625	265.3829	13.10818	163.31064	25.385227	8.8215923	29.060171	0	75.473625	36.669468	265.3829	142.5	0.77088755	531.22168	693.48889	2.589	0.67331493	-316.86743	-3427.4712	-255.54634	-9.9372396	9.9372396	0.00733	280.65738	143.66602	-9.9101019	77.112167	0.089897811	-4.4718971	-0.22843492	33.052708	1.1426337	26.965019	87.02227	1.3036629	-317.90445	-3340.8459	-155.81859	-10.21625	10.21625	-0.051430002	0.2869156	7089.375	3.6415701	0.76975906	-296.41074	-3372.9038	-267.34299	-10.3328	10.3328	-0.032419998	669.64771	471.48093	198.16675	505.8143	163.83339	1597.8489	671.58716	273.31418	926.26178	0.70407313	0.29592687	0.75534391	0.24465609	2.3861039	1.0028962	527.09943	1.0604223	0.51277041	2.7567778	2.1603861	1.9740731	504.14062
0	O=CC=1C=C2C=C(C(=O)N=C2=CC=1N)C(=O)c1ccccc1	278.5	11	0.45454547	0.83333331	6	3.2177634	8.6268578	1040	37	6	33	52.169502	1.580894	11	4	0.11428571	6	35	8	4	0.11428571	21	0	11.445461	9.1961527	6.5612488	5.1814094	1	291.28598	22	0	17	0	0	0	2	3	0	0	24	15.68987	10.982763	10.596556	7.3409014	0	0.46637034	5.5849624	116	1.6486224	1.723055	-1.723055	0.16742304	0.17479959	25.580074	36.331627	21.503412	26.963404	0	12.949531	0	24.509808	67.974068	0	5.6825762	0	40.700764	6.6511192	0.77570307	0.54126948	0.17612988	0.22429691	0.45873055	0.048167028	208.54497	145.51834	47.351883	60.301414	123.32805	12.949531	1.722	-1.723	1.722	-1.723	0.16724738	0.1746953	0.77570307	0.54126948	0.17612988	0.22429691	0.45873055	0.048167028	208.54497	145.51834	47.351883	60.301414	123.32805	12.949531	0.16724738	0.1746953	16.84375	7.2664361	3.5916824	10.881158	4.5862808	2.2288451	2.2683656	41.860722	15.559277	8.127182	4	0	0	1	13	46.383339	0	0	17.742489	157.3606	34.807152	0	1.4067	32.897186	12.477921	67.869652	0	27.047791	29.099003	0	141.14548	0	0	8.1227903	71.586647	16.78553	0	15.499047	32.897186	141.14548	12.477921	20.14522	89.589996	0.77304685	268.84637	376.80249	1.73	3.8342772	-160.42685	-1010.25	27.212641	-9.17764	9.1275301	-6.283	119.38808	16.544449	-0.28783345	51.488255	0.036550742	-8.2887239	-0.11013952	43.812622	42.090008	7.6163421	51.776085	3.7386982	-160.71527	-1002.7864	9.2952805	-9.6024199	8.9955196	-6.12639	0.49591339	4495.0635	3.9283314	3.2041028	-146.83853	-988.19153	3.7193	-9.1534004	9.0908899	-6.2014198	499.14944	285.46771	213.68173	396.83231	102.31715	491.57538	368.17365	71.785965	123.40175	0.5719083	0.4280917	0.795017	0.204983	0.98482609	0.737602	290.57062	1.0924932	0.045487683	3.9982674	1.3863889	0.85274416	266.625
0	Clc1ccc(cc1)c1[o+]ccc(c1)c1ccc(Cl)cc1.[Cl+3]([O-])([O-])([O-])[O-]	278.5	12	0.91666669	11	1	3.2317195	8.3837719	871	29	18	36	62.212154	1.7281154	11	2	0.054054055	18	37	0	2	0.054054055	19	0	14.793775	9.350853	8.7674532	5.342093	0	401.629	25	0	17	3	0	0	0	5	0	0	26	18.449383	11.242276	11.720346	7.6573977	0	0.41335541	5.7004399	124	0.0000000186	1.76199	-1.76199	0.20607571	0.12536632	21.294397	57.117302	0	4.2653861	0	0	26.963404	77.946503	83.673698	14.74075	0	67.279411	0	0	0.73323542	0.68965065	0.19044171	0.26676455	0.31034938	0.076322854	259.03806	243.64037	67.279411	94.242813	109.64049	26.963404	1.761	-1.7640001	1.761	-1.7640001	0.20613287	0.12528345	0.73323542	0.68965065	0.19044171	0.26676455	0.31034938	0.076322854	259.03806	243.64037	67.279411	94.242813	109.64049	26.963404	0.20613287	0.12528345	21.301775	9.7962961	8.0443211	18.75124	8.5752544	7.0122085	6.4318666	47.804722	20.293278	9.56775	4	0	2	0	19	64.77565	0	17.244507	0	269.71317	8.458519	0	5.7789001	0	0	100.00406	0	0	9.5073462	0	218.34503	0	78.297287	8.7433004	109.51141	0	0	0	22.00676	196.33827	0	78.297287	81.419998	0.91609561	353.28085	438.41385	7.619	29.849077	-218.12657	-1289.8502	316.06241	-9.5184898	9.5184898	-3.7906001	61.555271	2.0482368	0.26072124	47.80209	0.005809023	-66.20887	-0.22612877	5.3238592	14.320325	6.6014037	47.541367	30.686392	-215.90685	-1278.7643	386.18875	-9.1083498	9.1083498	-3.97911	7.0981679	11137.05	5.2658992	30.818817	-199.19272	-1281.2751	23.52932	-10.0608	10.0608	-3.97457	630.55316	228.41699	402.13617	454.52432	176.02882	402.24231	709.36816	173.71918	307.12585	0.3622486	0.6377514	0.72083431	0.27916571	0.63791978	1.1249934	372.58212	1.2559491	0.055266187	4.2356977	1.7551061	0.99576008	319.78125
0	Fc1ccc(cc1)C1c2ccc3ccccc3c2NC=2CC(C)(C)CC(=O)C=21	279	11	0.45454547	0.83333331	6	3.1669381	9.3725243	1764	53	16	50	67.988907	1.3597782	22	3	0.055555556	17	54	2	3	0.055555556	35	0	16.051279	14.765066	9.7327461	8.8396397	0	371.45499	28	0	25	0	1	0	1	1	0	0	32	19.465891	16.758783	13.427453	11.456256	0	0.40790597	6	162	1.4662187	1.4799798	-1.4799798	0.10934915	0.19750395	73.436745	42.653858	17.639858	8.458519	0	0	0	39.836739	135.53459	0	0	11.908636	13.703812	0	0.92536575	0.58566356	0.074634269	0.074634269	0.41433644	0	317.5603	200.98378	25.612448	25.612448	142.18898	0	1.484	-1.479	1.484	-1.479	0.10916442	0.1974307	0.92536575	0.58566356	0.074634269	0.074634269	0.41433644	0	317.5603	200.98378	25.612448	25.612448	142.18898	0	0.10916442	0.1974307	19.933594	7.6018324	3.6548443	14.591346	5.4952927	2.6185787	2.8637042	61.128445	26.871553	10.975051	1	0	0	1	23	13.566921	0	0	5.6825762	282.69955	21.857622	0	6.4507999	0	23.698362	23.862217	0	6.37115	5.9423227	4.4107962	190.69879	37.736813	84.368889	11.15087	23.862217	14.960114	0	16.724268	35.034447	214.16866	5.6876111	66.652031	29.1	0.71073097	343.17276	522.63794	5.7989998	5.9873242	-195.81038	-1580.6279	-7.4999299	-8.1262598	8.1262598	-0.59215999	84.017006	7.8689322	-0.65386146	65.187042	0.04162373	-3.309706	0.11527973	9.5464439	0.19225845	1.2576852	65.840904	5.7775702	-195.78001	-1566.2438	0.74862999	-8.2445297	8.2445297	-0.68425	0.76979154	5654.4312	3.9015877	5.3197026	-181.99409	-1554.9045	-18.297729	-8.3062696	8.3062696	-0.70872998	611.95288	365.7193	246.23357	553.05585	58.896999	542.72742	364.17944	119.48573	178.54799	0.59762657	0.40237343	0.90375566	0.096244343	0.88687783	0.5951103	383.2612	0.99489933	0.15095472	3.123522	2.6027319	1.2135786	373.35938
0	O=C1N=C2N(N=C(N)C2=NN=C=2C=CC(OC)=CC=2)C(=C1)c1ccccc1	279	15	0.46666667	0.875	8	3.5817878	9.2024488	1939	43	6	42	69.653572	1.6584184	15	5	0.11111111	6	45	9	7	0.15555556	30	0	14.403418	10.773502	8.1298208	5.059401	0	359.36899	27	0	19	0	0	0	6	2	0	0	30	18.802753	12.68987	13.152199	7.2659864	0	0.41024774	5.9068904	144	1.3541261	2.1713698	-2.1713698	0.12628454	0.1751899	39.461102	70.608086	0	46.318703	0	12.949531	0	55.719166	61.274521	28.263119	5.6825762	0	13.566921	9.1548758	0.89600152	0.50630289	0.066244572	0.10399846	0.49369714	0.037753887	307.32727	173.66118	22.721796	35.671326	169.33742	12.949531	2.171	-2.1730001	2.171	-2.1730001	0.12620912	0.17487344	0.89600152	0.50630289	0.066244572	0.10399846	0.49369714	0.037753887	307.32727	173.66118	22.721796	35.671326	169.33742	12.949531	0.12620912	0.17487344	20.280001	9.212018	4.6094184	13.463495	6.0102477	2.9685619	2.9969976	51.645893	23.232105	9.864707	5	0	0	1	12	47.512615	0	0	17.742489	195.95192	66.391586	0	1.7292	32.897186	17.204689	34.862103	0	3.185575	107.40185	0	179.18858	0	0	10.39944	34.862103	69.776344	0	8.4290028	35.653934	176.43184	14.202898	35.383869	105	0.77333045	342.9986	464.70303	4.8940001	9.9512014	-195.78082	-1367.078	173.42957	-8.5253401	8.3548098	-5.7445698	97.226913	39.087681	-2.2985246	48.737656	0.002981911	-4.241539	0.025395855	4.7815585	0.61981767	4.5916414	51.036179	8.8765135	-196.17174	-1365.7877	107.31816	-8.7390203	8.1767397	-5.5585999	0.68308038	8189.1919	4.7736464	6.2262449	-175.09087	-1331.4713	124.21807	-8.6520596	8.5980196	-5.7969398	622.81171	375.18851	247.62318	545.94879	76.862907	814.53424	538.08521	127.56532	276.44907	0.60241085	0.39758918	0.87658727	0.12341276	1.3078339	0.86396128	366.3848	1.0823858	0.01703549	5.0744281	1.6875248	0.66231471	332.01562
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1[nH0]ccc[nH0]1	279	13	0.46153846	0.85714287	7	3.4083242	9.2298851	1793	47	12	41	71.033348	1.7325207	14	5	0.11363637	12	44	5	6	0.13636364	27	0	14.171367	10.118802	8.0084743	4.282692	0	362.349	27	0	18	0	0	0	6	3	0	0	30	18.965891	11.853006	13.075387	6.0580783	0	0.41024774	5.9068904	146	1.459991	2.5308168	-2.5308168	0.10862438	0.1415922	71.735214	53.698238	15.318564	8.6190128	26.005747	25.899061	0	41.255722	36.764713	0	9.4210396	15.377398	27.133842	7.7675405	0.69857001	0.40625912	0.1483167	0.30142999	0.59374088	0.15311329	236.8125	137.72026	50.278778	102.18359	201.27585	51.904808	2.529	-2.53	2.529	-2.53	0.10873863	0.14150198	0.69857001	0.35686058	0.1483167	0.30142999	0.64313942	0.15311329	236.8125	120.97434	50.278778	102.18359	218.02176	51.904808	0.10873863	0.14150198	20.280001	8.7885342	4.0247245	13.693445	5.8363724	2.6398325	2.9600017	50.021103	23.160898	9.5804358	6	0	0	3	12	47.920033	0	0	15.103616	180.46606	63.438259	13.566921	1.2039	21.012543	64.856125	47.724434	25.385227	3.185575	55.931343	0	145.10242	0	4.6558404	9.8716202	47.724434	50.234066	46.39777	9.5567245	27.910019	139.85899	13.274315	32.897186	119.81	0.80249614	338.99609	451.52737	0.155	8.1996241	-203.64561	-1471.1981	68.127007	-8.4947596	8.4947596	-0.89582002	93.028893	30.350096	-3.1815231	47.073635	0.018142112	-10.085311	0.22811739	3.8163254	0.80867994	11.542578	50.255157	7.5962729	-204.08012	-1462.8269	15.15145	-8.6491003	8.6491003	-0.94967997	1.0894629	5622.4111	3.9391069	8.0496922	-182.14377	-1432.7629	16.081421	-8.3822498	8.3822498	-1.04213	593.26447	380.63559	200.94913	436.7059	156.55859	962.62738	508.40131	179.68646	454.2261	0.64159513	0.33871761	0.73610657	0.26389343	1.622594	0.85695553	355.44742	1.1361128	0.18286411	3.4737341	2.1839652	1.4854596	318.9375
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=C1c2ccccc2NC1=O	279	12	0.5	1	6	3.2707009	9.46492	1969	56	12	43	71.78775	1.6694826	14	3	0.063829787	12	47	6	4	0.08510638	29	0	15.185187	11.618802	8.8323202	5.9047008	0	386.367	29	0	21	0	0	0	4	4	0	0	33	20.283728	13.585057	13.986071	8.2996597	0	0.39679351	6.044394	166	1.434974	2.6208742	-2.6208742	0.10482368	0.13672687	47.151478	55.906776	6.6995511	17.238026	10.324173	38.848595	0	24.509808	73.529427	0	9.4210396	3.8753545	40.700764	7.9044313	0.69755888	0.47585937	0.15614127	0.30244115	0.5241406	0.14629987	234.4561	159.94083	52.480549	101.65331	176.16859	49.172764	2.6199999	-2.6210001	2.6199999	-2.6210001	0.10496183	0.13658909	0.69755888	0.47585937	0.15614127	0.30244115	0.5241406	0.14629987	234.4561	159.94083	52.480549	101.65331	176.16859	49.172764	0.10496183	0.13658909	20.877869	8.1647997	3.3649778	14.140541	5.4461966	2.219331	2.655592	53.903103	21.478897	10.26116	5	0	0	3	14	50.121803	0	0	15.103616	171.41011	67.405769	13.566921	1.8238	21.012543	36.54385	71.586647	25.385227	6.37115	55.931343	0	149.57448	0	5.513495	10.69702	71.586647	16.663008	46.39777	12.7423	31.953249	141.14548	18.533098	32.897186	111.1	0.80260628	336.10941	481.39044	1.9680001	9.2625828	-216.21786	-1695.4619	41.08268	-8.6848097	8.6848097	-1.4202501	123.24461	47.981571	-3.3351173	48.857475	1.1377994	-11.145415	-0.57530069	5.2023883	0.68146825	20.640671	52.192593	8.92558	-216.67758	-1679.7319	-13.44991	-8.7780504	8.7780504	-1.56335	1.5653315	4892.2075	3.5583808	8.7444744	-196.19267	-1657.1584	-9.6308498	-8.6645098	8.6645098	-1.58366	562.27466	333.91855	228.35609	412.2663	150.00836	874.86658	598.52136	105.56244	276.34525	0.59387088	0.40612912	0.73321158	0.26678842	1.5559417	1.0644644	357.23715	1.1405141	0.2110818	2.9623353	2.131011	1.3610046	338.76562
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1c[nH0]ccc1)c1[nH0]cccc1	279	11	0.45454547	0.83333331	6	3.1783991	8.4874201	919	32	17	33	54.632713	1.6555368	12	2	0.055555556	17	36	0	2	0.055555556	19	0	11.941042	8.0330153	7.5260105	2.782692	0	296.358	21	0	14	0	0	0	6	0	0	1	24	14.070704	9.3804693	10.415816	4.0580783	0	0.49641782	5.5849624	114	1.4053723	1.5610821	-1.5610821	0.12437359	0.18447863	52.446285	84.036354	11.190562	24.357187	0	0	0	49.019615	32.015522	18.842079	0	5.6825762	5.6825762	0	0.9598791	0.39270407	0.040120881	0.040120881	0.60729593	0	271.90759	111.24237	11.365152	11.365152	172.0304	0	1.5599999	-1.5599999	1.5599999	-1.5599999	0.12435897	0.18461539	0.9598791	0.39270407	0.040120881	0.040120881	0.60729593	0	271.90759	111.24237	11.365152	11.365152	172.0304	0	0.12435897	0.18461539	14.583333	6.6299357	3.0623817	10.845775	4.8517098	2.213273	2.5057404	42.141518	23.318483	8.1882114	4	0	0	0	12	30.207232	0	0	0	208.97624	35.547749	0	2.3008001	3.1243138	68.796165	0	16.804737	0	0.69307917	0	145.37248	0	52.558212	8.0899	0	68.796165	3.8173931	0	7.8414154	157.86974	16.804737	32.21954	59.73	0.79688048	283.27277	371.89767	2.2590001	7.8924203	-146.97968	-980.62817	185.72557	-8.6229296	8.6229296	-0.76625001	61.634636	12.44297	-1.5762742	39.124485	0.16422936	-3.2710104	0.62640995	2.801465	0.402244	6.4750757	40.70076	7.8020463	-148.69859	-980.98016	123.39873	-9.2833996	9.2833996	-0.83890998	0.98669302	3817.1677	3.5889077	8.7544079	-130.09874	-948.08356	143.35675	-9.0564804	9.0564804	-0.96427	503.99615	306.33139	197.66476	479.35413	24.642031	477.87698	308.35703	108.66663	169.51996	0.60780501	0.39219499	0.95110673	0.048893288	0.94817585	0.61182415	292.02713	1.1168175	0.049342368	3.2268419	1.9481667	0.71678299	265.35938
0	[nH0]1c(ccc2cc3ccc([nH0]c3cc12)c1ccccc1)c1ccccc1	279	14	0.5	1	7	3.5288415	9.0864801	1737	43	26	42	50.438232	1.2009103	16	2	0.043478262	28	46	0	2	0.043478262	18	0	14.132031	13.237604	8.6918621	7.7974348	0	332.40601	26	0	24	0	0	0	2	0	0	0	30	17.346724	15.93251	12.865306	11.232313	0	0.43230852	5.9068904	144	1.194101	1.2958421	-1.2958421	0.056879438	0.19032133	8.8341589	95.04438	0	0	0	0	0	49.019615	147.05885	0	0	11.365152	0	0	0.96349394	0.66633105	0.036506083	0.036506083	0.33366895	0	299.957	207.44362	11.365152	11.365152	103.87854	0	1.295	-1.299	1.295	-1.299	0.057142857	0.19014627	0.96349394	0.66633105	0.036506083	0.036506083	0.33366895	0	299.957	207.44362	11.365152	11.365152	103.87854	0	0.057142857	0.19014627	18.055555	8.1632652	3.9381688	11.619911	5.1516695	2.4505832	2.3023825	55.108688	20.131311	10.581653	2	0	0	0	20	11.365152	0	0	0	261.77008	26.798204	0	6.1170001	0	33.57106	0	0	0	0	0	303.6098	0	0	10.7916	0	33.57106	0	0	21.318848	282.29095	0	0	25.780001	0.68579596	311.32214	484.70102	6.2259998	3.1998785	-160.63058	-1164.8048	145.21751	-8.6626396	8.6626396	-1.13162	91.719025	3.3684721	0.10457996	65.229256	0.005746628	-1.694057	-0.024258479	7.0877814	3.505554	16.052025	65.12468	3.3225284	-160.71637	-1160.8237	120.585	-8.5454502	8.5454502	-1.11923	0.54631263	7592.0801	4.7790985	3.3261678	-147.96556	-1142.0122	132.61549	-8.7568502	8.7568502	-1.28469	630.08563	345.11249	281.81116	614.21735	15.868325	446.92068	366.07269	63.301334	80.847984	0.54772317	0.4472585	0.97481561	0.025184393	0.70930147	0.58098876	355.53641	0.96205777	0.049048979	4.8640218	1.7711049	1.0772351	345.51562
0	O=C(N1C2=CC3=NC(C)C=C3C=C2C=C1C)C	279	8	0.5	1	4	2.7751596	7.8892817	473	27	0	30	43.798031	1.4599345	13	4	0.125	0	32	6	4	0.125	26	0	10.112077	8.8094015	5.6315594	4.309401	0	225.271	17	0	14	0	0	0	2	1	0	0	19	12.154336	9.8698788	8.0585508	5.6647038	0	0.56150466	5.2479277	96	1.7704791	1.0190825	-1.0190825	0.22463535	0.27919474	66.044243	30.460646	6.6995511	0	12.949531	0	0	88.723511	0	0	0	0	19.249496	0	0.85633576	0.48174927	0.085886568	0.14366423	0.51825076	0.057777654	191.92795	107.97301	19.249496	32.199028	116.15397	12.949531	1.017	-1.021	1.017	-1.021	0.22517207	0.27913809	0.85633576	0.48174927	0.085886568	0.14366423	0.51825076	0.057777654	191.92795	107.97301	19.249496	32.199028	116.15397	12.949531	0.22517207	0.27913809	12.055402	4.2806182	1.96	8.2468557	2.8515151	1.2780856	1.3832961	36.31031	18.46969	6.5178819	2	0	0	0	10	19.249496	0	0	0	162.57596	33.048183	0	2.5090899	0	11.139845	23.862217	3.9819686	0	28.670174	0	70.572739	0	99.978043	6.6877999	23.862217	19.909843	3.9819686	11.884645	0	70.572739	8.0155315	99.978043	32.669998	0.71244937	224.12698	316.19229	1.563	1.7256714	-117.18678	-716.9411	82.812958	-8.52985	8.1217203	-5.1789999	64.769722	40.399471	-3.8644106	19.022556	0.000578953	-3.8247945	-2.2005882	4.6176658	0.041228242	2.9300406	22.886967	2.0232768	-117.44383	-714.78857	45.301281	-8.5632296	8.0606604	-5.08393	0.5892489	2212.1423	3.1336746	1.5935589	-107.34699	-699.58582	40.458099	-8.7339497	8.1848001	-5.28128	445.57413	299.52173	146.05238	395.96878	49.605343	304.61359	149.11949	153.46933	155.49411	0.67221528	0.32778472	0.88867098	0.11132905	0.68364292	0.33466822	249.36024	0.97977191	0.027768444	3.1435947	1.7782881	0.52384442	229.92188
0	O=C(Nc1ccc(c(NC(=O)c2ccccc2)c1)c1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1ccccc1)c1ccccc1	279	19	0.47368422	0.89999998	10	3.9833443	10.928499	8938	76	36	78	114.17753	1.4638145	30	13	0.15662651	36	83	4	13	0.15662651	43	0	25.6441	22.011106	15.185299	12.368802	0	630.70398	48	0	40	0	0	0	4	4	0	0	53	33.296108	26.46768	23.440693	17.865307	0	0.26918626	6.7279205	250	1.1565828	3.6906013	-3.6906013	0.069456182	0.08726985	26.650341	124.29914	0	34.476051	0	51.798122	0	147.05885	171.56865	0	0	0	54.267685	0.54756403	0.82541472	0.61153316	0.089763001	0.17458528	0.38846686	0.08482229	504.05304	373.44275	54.815247	106.61337	237.22365	51.798122	3.6960001	-3.688	3.6960001	-3.688	0.069264069	0.087310195	0.82541472	0.61153316	0.089763001	0.17458528	0.38846686	0.08482229	504.05304	373.44275	54.815247	106.61337	237.22365	51.798122	0.069264069	0.087310195	37.747242	19.184414	10.776369	25.353786	12.76762	7.1263146	6.743907	98.011787	39.268211	18.697149	4	0	0	4	32	54.267685	0	0	22.730305	424.27209	78.596329	0	8.3627996	0	93.07814	0	0	108.19116	0	0	465.09393	0	11.02699	18.945881	95.448868	0	0	12.7423	89.441139	458.72278	21.035135	0	116.4	0.723849	610.66638	871.31982	7.7480001	2.253242	-331.33347	-3398.5872	44.851429	-8.7079601	8.7079601	-0.54005998	189.33913	28.98562	-4.8317571	109.88072	0.44738543	-9.545784	2.282419	10.094212	1.8492483	37.648762	114.71248	0							0.53472567	17562.494	5.2769175	1.9451131	-304.5242	-3348.4231	19.68816	-8.6932697	8.6932697	-0.68062001	952.32361	506.94162	445.38199	811.54346	140.78018	1873.6562	1642.5688	61.559624	231.08742	0.53232074	0.46767926	0.8521719	0.14782809	1.9674575	1.7248011	645.02673	1.0418133	0.25769672	4.058291	3.1859305	2.0601442	605.39062
0	Clc1ccc(Cl)c(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C)c1	279.5	10	0.5	1	5	3.2101345	8.6242914	1065	35	11	34	59.141441	1.7394542	12	5	0.1388889	11	36	3	6	0.16666667	22	0	13.390606	8.3094015	7.2032003	3.8153841	0	335.198	22	0	14	2	0	0	6	0	0	0	24	15.853006	9.4472294	10.452397	5.1041903	0	0.46637034	5.5849624	118	1.5981764	1.495855	-1.495855	0.12370303	0.18948609	43.511166	21.581291	23.937576	29.080677	0	0	0	86.514969	59.163895	18.842079	9.4210396	5.6825762	6.6511192	0	0.95948011	0.61197114	0.040519867	0.040519867	0.38802889	0	292.0527	186.27568	12.333695	12.333695	118.11071	0	1.492	-1.494	1.492	-1.494	0.12399464	0.18942437	0.95948011	0.61197114	0.040519867	0.040519867	0.38802889	0	292.0527	186.27568	12.333695	12.333695	118.11071	0	0.12399464	0.18942437	16.84375	6.8571429	3.5916824	13.536818	5.4495935	2.8313429	3.353189	43.601517	17.918484	8.5095396	4	0	0	1	10	33.945694	0	0	17.742489	190.25426	49.179329	0	5.2069001	32.897186	21.196325	0	0	0	50.111546	0	80.330696	0	155.11865	9.0673399	0	68.551125	0	0	19.927296	103.46992	2.7567475	144.94931	80.919998	0.85667229	304.38638	391.27914	3.5469999	4.2906713	-170.98332	-1074.0453	157.14864	-8.3653402	8.3653402	-0.99449998	51.18084	9.9160357	0.65346658	32.434013	0.026506636	-1.5285231	-0.87270999	3.8150375	0.39160731	5.8619561	31.780546	3.8457251	-169.54846	-1071.9496	101.42485	-8.8429499	8.8429499	-1.05484	0.18050955	5290.9614	3.9729819	3.2076457	-149.51283	-1044.2216	117.30272	-8.5428696	8.5428696	-0.9569	555.9248	279.15958	276.7652	537.33081	18.593994	416.5061	413.48721	2.3943772	3.0188806	0.50215352	0.49784648	0.96655303	0.03344696	0.74921304	0.74378264	326.86288	1.1858857	0.014987283	3.758945	2.0873013	0.46017966	282.65625
0	O=C(N)c1c[nH0+]([O-])ccc1C	279.5	5	0.40000001	0.66666669	3	2.2397416	6.6242061	148	14	6	19	33.059139	1.7399546	8	3	0.15789473	6	19	1	3	0.15789473	12	0	6.0731111	4.2320509	3.1024549	1.9106836	0	152.153	11	0	7	0	0	0	2	2	0	0	11	8.4307213	4.8533711	5.1090608	2.5605135	0	0.68403846	4.4594316	52	2.5185201	1.4740937	-1.4740937	0.17332426	0.37323612	25.051062	4.2653861	10.739311	50.729858	0	12.949531	0	20.956217	0	0	0	0	13.566921	23.616644	0.69029737	0.35916483	0.22970551	0.30970266	0.64083517	0.079997137	111.74184	58.139782	37.183563	50.133095	103.73515	12.949531	1.474	-1.475	1.474	-1.475	0.17299864	0.37288135	0.69029737	0.35916483	0.22970551	0.30970266	0.64083517	0.079997137	111.74184	58.139782	37.183563	50.133095	103.73515	12.949531	0.17299864	0.37288135	9.090909	3.5999999	2.2145329	6.4386897	2.450659	1.4544272	1.4344575	21.458344	10.661656	4.023087	2	0	0	1	6	30.532444	0	0	17.742489	90.233032	12.949531	0	-0.27268001	36.943775	5.2587838	0	26.836138	30.233366	0	0	52.071899	0	33.326015	3.86569	27.908802	0	26.836138	6.37115	32.897186	52.071899	5.2587838	33.326015	68.550003	0.78834683	161.87492	193.00261	0.12899999	6.2879934	-89.283012	-414.11792	-2.5589499	-9.0473804	9.0473804	-0.78109002	25.084681	4.3977818	-7.0175838	12.044587	0.053729285	-14.523789	0.28655055	1.5297697	0.22629836	6.7722616	19.06217	4.9595428	-89.517891	-412.18097	5.43608	-8.9865503	8.9865503	-0.93892998	1.5970849	813.15521	2.3117797	5.8704629	-80.775352	-401.0307	-16.312889	-9.2932796	9.2932796	-0.97697002	324.5686	218.53911	106.0295	233.5818	90.986801	322.12665	156.39351	112.50961	165.73312	0.67332178	0.32667825	0.71966851	0.28033149	0.99247628	0.48185039	167.88651	1.0830599	0.082021974	1.9636103	1.5604047	0.56236774	140.48438
0	NC=1N=NC2N=C(C)C=C(C)C2=1	280	6	0.5	1	3	2.2388818	6.8902297	175	17	0	21	31.709341	1.5099686	9	3	0.13636364	0	22	4	3	0.13636364	18	0	6.9963412	5.0773501	3.7104526	2.3273504	1	161.188	12	0	8	0	0	0	4	0	0	0	13	8.7151785	5.5938582	5.6815405	2.9711971	0	0.68129086	4.7004399	64	2.1210093	0.98935932	-0.98935932	0.1873619	0.38573498	48.812157	2.2085397	0	39.619152	0	0	0	39.703896	0	18.842079	0	5.6825762	0	6.6511192	0.9236396	0.43883038	0.076360404	0.076360404	0.56116962	0	149.18582	70.879669	12.333695	12.333695	90.639847	0	0.95499998	-0.95700002	0.95499998	-0.95700002	0.26282722	0.29780564	0.85435659	0.51470298	0.076360404	0.14564344	0.48529705	0.069283038	137.99525	83.134575	12.333695	23.524258	78.384941	11.190562	0.26282722	0.29780564	8.5917158	3.0470915	1.4400001	5.9750457	2.0405552	0.93585956	1.0160341	24.481136	11.818863	4.410429	3	0	0	1	5	24.524654	0	0	17.742489	79.042473	29.080677	0	0.66599	32.897186	7.4125876	0	0	0	56.482693	18.868406	0	0	66.652031	4.9166398	0	50.111546	0	6.37115	51.765594	0	7.4125876	66.652031	63.099998	0.75006121	161.51952	214.8998	0.53799999	6.7839065	-85.547852	-441.29544	118.92829	-9.5409899	7.8920498	-4.7404599	143.87999	35.552147	-0.20109189	9.8530102	28.370649	-4.0248098	-6.3437576	43.061436	99.605858	33.386497	10.054102	6.0259576	-85.756401	-439.17136	70.307289	-9.6666803	8.4029303	-5.2105398	0.7652666	874.47217	2.3291993	6.6148591	-75.180099	-423.89294	80.087708	-9.7492199	8.0708303	-4.9901199	347.5672	209.44322	138.12398	302.00085	45.566334	200.01828	132.18465	71.319252	67.833641	0.60259777	0.3974022	0.86889923	0.13110079	0.57548088	0.3803139	182.84222	1.0642765	0.077571154	2.275522	1.5364103	0.63376921	151.45312
0	FC(F)(F)C=1N2N=C(N)C(=NN=C3=CC=CC(C)=C3)C2=NC(=O)C=1	280	11	0.45454547	0.83333331	6	3.318882	8.8772535	1340	38	0	34	66.186821	1.9466712	10	4	0.11111111	0	36	9	6	0.16666667	27	0	12.242311	7.8867512	6.6737108	3.6487174	0	335.26898	24	0	14	0	3	0	6	1	0	0	26	17.482763	9.0769854	11.253038	4.982182	0	0.43739632	5.7004399	130	1.6429521	2.1708248	-2.1708248	0.20015816	0.17523392	25.051062	21.326929	0	53.018253	0	12.949531	9.0455017	52.165577	24.509808	28.263119	41.408482	0	13.566921	6.6511192	0.85340458	0.57843852	0.070212178	0.14659542	0.42156145	0.076383233	245.74323	166.56503	20.21804	42.213074	121.39128	21.995033	2.171	-2.1689999	2.171	-2.1689999	0.20036849	0.17519595	0.85340458	0.57843852	0.070212178	0.14659542	0.42156145	0.076383233	245.74323	166.56503	20.21804	42.213074	121.39128	21.995033	0.20036849	0.17519595	18.781065	7.3188691	4.2332363	12.878119	4.9286327	2.8137541	2.6446466	40.380932	19.45907	7.7122102	5	0	0	1	11	47.512615	0	0	17.742489	155.43088	55.42931	0	1.5503	32.897186	24.964205	23.862217	0	0	72.716873	0	88.215919	0	78.206352	8.2378397	23.862217	114.65668	7.7595162	5.9423227	32.897186	88.215919	14.202898	33.326015	95.769997	0.89902842	287.9563	372.92368	3.8777599	8.4620361	-214.32712	-1285.2484	24.653299	-9.07623	8.9661703	-6.2409201	71.837982	33.985279	-0.5537008	33.536449	0.000771212	-7.1326332	-0.12144754	3.3003809	2.5346558	1.1365498	34.090153	7.4301243	-213.84966	-1285.9279	-30.77776	-9.4027996	9.0446501	-6.2546	0.38605505	5846.0483	4.1757503	4.5844173	-190.68829	-1240.5715	-24.90098	-9.0708799	9.0319099	-6.2539201	534.14581	256.18802	277.95779	463.86887	70.276917	556.18414	602.89044	21.769787	46.706291	0.47962186	0.52037811	0.86843121	0.13156879	1.0412591	1.1287001	305.38135	1.2245172	0.006820153	4.1461158	1.7285769	0.34240371	273.79688
0	FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1[nH][nH0]c(c1)c1ccccc1	280	15	0.46666667	0.875	8	3.6454279	9.4167013	2383	44	17	42	77.396332	1.8427697	13	5	0.11111111	17	45	3	6	0.13333334	25	0	14.681849	10.350853	8.4350357	5.3987174	0	398.34799	29	0	19	0	3	0	6	1	0	0	32	20.43251	12.319627	13.931671	7.7381649	0	0.38828552	6	156	1.3328934	2.4387712	-2.4387712	0.17966659	0.1086301	14.463444	60.318348	11.190562	30.637129	0	0	21.995033	24.509808	98.03923	0	67.86438	0	17.442276	0	0.88617074	0.59994102	0.05034424	0.11382926	0.40005898	0.063485019	307.02289	207.8557	17.442276	39.437309	138.60452	21.995033	2.4389999	-2.4389999	2.4389999	-2.4389999	0.17958179	0.10865109	0.88617074	0.59994102	0.05034424	0.11382926	0.40005898	0.063485019	307.02289	207.8557	17.442276	39.437309	138.60452	21.995033	0.17958179	0.10865109	22.203125	9.6465025	5.2577777	15.190138	6.502317	3.5053282	3.4058998	51.181309	22.078691	9.9435854	4	0	0	2	16	41.83004	0	0	18.842079	220.87338	50.938297	0	3.8097	3.0017917	53.083031	40.525223	0	0	33.326015	0	200.01735	0	49.965008	10.24994	23.862217	94.869362	27.424314	0	28.915218	194.07503	10.772279	0	85.739998	0.85088646	346.46021	468.15646	4.79076	2.9712722	-243.85754	-1620.8582	50.22728	-8.9537296	8.9537296	-1.61756	78.456352	24.680929	2.1665771	46.23204	0.00092081	-6.1930523	0.3530108	4.9328341	0.93168485	2.2566209	44.06546	3.5978675	-243.37486	-1612.2738	-3.5090001	-8.9915895	8.9915895	-1.77088	0.7574743	9721.626	4.9401274	2.9686182	-218.35764	-1568.303	1.10216	-9.0135803	9.0135803	-1.9165699	635.78845	310.91956	324.86887	595.85352	39.93494	758.33282	792.35516	13.949305	34.022354	0.48902991	0.51097006	0.93718833	0.06281168	1.192744	1.246256	374.11963	1.1473054	0.002184669	5.1342854	2.0269928	0.23997878	347.20312
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccc(C)cc1	280	13	0.46153846	0.85714287	7	3.3694565	9.2349339	1753	48	12	44	68.979683	1.5677201	17	5	0.10638298	12	47	5	6	0.12765957	30	0	14.85429	12.196153	8.449564	6.2260675	0	359.38498	27	0	21	0	0	0	3	3	0	0	30	19.129028	14.137464	12.969234	8.6766701	0	0.41024774	5.9068904	148	1.4967971	2.2013822	-2.2013822	0.12446003	0.16278133	51.039543	57.963623	6.6995511	8.6190128	10.324173	25.899061	0	45.466026	87.992867	0	9.4210396	3.8753545	27.133842	7.7675405	0.78083104	0.53084689	0.11331546	0.21916895	0.46915314	0.10585348	267.20166	181.65666	38.776737	74.999969	160.54497	36.223236	2.2	-2.1989999	2.2	-2.1989999	0.12454545	0.16280128	0.78083104	0.53084689	0.11331546	0.21916895	0.46915314	0.10585348	267.20166	181.65666	38.776737	74.999969	160.54497	36.223236	0.12454545	0.16280128	20.280001	8.3935947	3.8959417	13.836246	5.6348677	2.5841334	2.8876081	54.00148	23.140518	10.099082	4	0	0	2	16	36.554882	0	0	9.4210396	216.62706	47.756683	13.566921	2.8099201	21.012543	13.274315	47.724434	25.385227	9.5567245	55.931343	0	146.3889	17.643185	36.082764	10.41345	47.724434	16.663008	46.39777	15.927875	8.0001755	141.14548	30.9175	66.223206	82	0.75213379	342.20163	477.82059	3.4070001	6.61094	-195.19308	-1451.3003	36.82634	-8.8362703	8.8362703	-0.98444998	100.37418	25.827887	-0.35576791	52.499184	0.020691279	-8.5641184	0.29804143	4.6756811	0.58497208	17.052702	52.85495	6.0885615	-195.61134	-1439.256	-5.0146499	-8.9376497	8.9376497	-1.01614	0.94379032	6015.311	4.0911846	6.7425079	-178.46191	-1420.3296	-0.34898999	-8.7477102	8.7477102	-1.05387	606.65381	373.01144	233.64236	501.12198	105.53181	820.62512	513.77954	139.36908	306.84561	0.61486703	0.38513294	0.82604277	0.17395723	1.3527075	0.84690732	368.99286	1.0648444	0.12753209	4.1286631	1.7157	1.4744132	337.5
0	Clc1ccc(C=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)c(Cl)c1	280	13	0.46153846	0.85714287	7	3.3804181	9.3450556	1917	51	12	41	73.605576	1.795258	13	4	0.090909094	12	44	5	5	0.11363637	27	0	16.044725	11.118802	9.000124	5.6427345	0	414.24799	28	0	20	2	0	0	3	3	0	0	31	19.999271	13.007708	13.379918	7.932653	0	0.39893496	5.9541965	154	1.5138016	2.1516562	-2.1516562	0.12733662	0.1665433	47.282879	53.698238	6.6995511	8.6190128	10.324173	25.899061	0	51.228157	108.18351	0	9.4210396	3.8753545	27.133842	7.7675405	0.79174334	0.57648093	0.10767357	0.20825669	0.42351905	0.10058311	285.13239	207.60944	38.776737	74.999969	152.52292	36.223236	2.1489999	-2.151	2.1489999	-2.151	0.12750116	0.16643421	0.79174334	0.57648093	0.10767357	0.20825669	0.42351905	0.10058311	285.13239	207.60944	38.776737	74.999969	152.52292	36.223236	0.12750116	0.16643421	21.240376	8.6257086	4	16.436729	6.6072893	3.0418415	3.8786509	53.934307	19.607691	10.612411	4	0	0	2	17	36.554882	0	0	9.4210396	237.40497	47.756683	13.566921	3.8608999	21.012543	13.274315	47.724434	25.385227	6.37115	55.931343	0	135.74693	17.643185	81.054039	11.00975	47.724434	16.663008	46.39777	12.7423	15.001389	123.50229	30.9175	111.19447	82	0.85358584	360.13235	485.30328	4.3280001	7.3976178	-219.66214	-1569.4686	32.00238	-8.9582596	8.9582596	-1.04146	99.780632	25.720665	-0.8136161	51.724026	0.012902569	-7.7951012	0.48135424	4.6663842	0.39624164	17.175303	52.53764	6.792058	-218.35172	-1554.3291	-10.30952	-9.0412903	9.0412903	-1.08723	1.0431453	7531.3188	4.2638831	7.1249614	-198.10745	-1534.6665	-2.7569001	-8.8461704	8.8461704	-1.09899	618.13965	301.40259	316.73703	516.58923	101.55042	647.71417	681.30139	15.334453	33.587212	0.48759627	0.51240373	0.83571607	0.16428396	1.0478444	1.1021804	380.4938	1.1887666	0.14917699	3.7637923	1.7656144	1.4537059	348.46875
0	O=[N+]([O-])C=1C=CC=2C(=NC(=C3C=CC(C=C3)=C3N=C4C=C([N+](=O)[O-])C=CC4=C3OC(=O)C)C=2OC(=O)C)C=1	280	17	0.47058824	0.8888889	9	3.8797674	10.206355	4877	65	0	54	92.55249	1.713935	16	8	0.13793103	0	58	16	10	0.1724138	42	0	19.828344	14.773502	11.094117	7.7974348	1	512.43396	38	0	26	0	0	0	4	8	0	0	42	27.137098	17.153971	18.117102	10.720346	0	0.32014427	6.3923173	208	1.2347231	2.8954413	-2.8954413	0.094350249	0.095009744	120.94144	64.109032	30.316141	0	0	42.816101	0	24.509808	49.019615	0	0	11.365152	100.00345	0	0.6520167	0.41730097	0.25135058	0.3479833	0.582699	0.096632726	288.89603	184.89803	111.3686	154.18471	258.18271	42.816101	2.8940001	-2.8959999	2.8940001	-2.8959999	0.094333105	0.094958566	0.6520167	0.41730097	0.25135058	0.3479833	0.582699	0.096632726	288.89603	184.89803	111.3686	154.18471	258.18271	42.816101	0.094333105	0.094958566	29.490931	12.474505	6.4285712	20.095856	8.405036	4.2973266	4.4449048	67.24469	28.391312	12.867501	4	0	0	0	18	38.498993	0	0	0	233.79207	159.40096	0	3.625	0	35.175655	69.724205	101.87002	0	67.827202	0	176.43184	0	66.652031	13.32208	83.895439	33.57106	101.87002	34.256145	0	176.43184	21.004423	66.652031	168.96001	0.83875555	443.08075	610.94556	4.4000001	0.29177731	-300.37656	-2324.4956	97.624222	-9.0083704	9.0083704	-3.5759799	123.37851	51.149731	-9.7301836	60.198734	0.068660982	-19.560349	-1.5158787	8.8934374	0.94119745	4.5838232	69.928917	0.58677167	-301.07343	-2304.717	66.289871	-9.0888901	9.0888901	-3.4388599	0.10668214	17913.35	5.9124765	0.32712537	-273.79596	-2278.0269	35.155991	-9.2103996	9.2103996	-3.6688099	757.65662	447.12616	310.53043	501.45438	256.20224	1293.9832	899.29614	136.59572	394.68698	0.59014356	0.40985644	0.66184914	0.33815086	1.7078755	1.1869442	480.44394	1.1978879	0.013671856	5.2260704	2.5349879	0.61106724	427.78125
0	Clc1ccc(cc1)c1oc(cc1)C=C1C(=O)NC(=S)NC1=O	280	13	0.46153846	0.85714287	7	3.4056711	8.5945644	1141	32	11	31	59.692513	1.925565	9	2	0.060606062	11	33	4	3	0.090909094	18	0	12.624835	8.0414515	7.0552168	4.059401	0	332.767	22	0	15	1	0	0	2	3	0	1	24	15.68987	9.5685492	10.524878	5.7659864	0	0.46637034	5.5849624	116	1.4888977	1.9265763	-1.9265763	0.13600843	0.23638254	6.7282863	43.024326	50.51009	17.238026	0	25.899061	0	85.784325	29.581947	0	0	0	27.133842	2.7775381	0.80666852	0.50325251	0.10361523	0.19333149	0.49674746	0.089716263	232.867	145.27765	29.911381	55.81044	143.3998	25.899061	1.926	-1.928	1.926	-1.928	0.13603322	0.23599584	0.80666852	0.50325251	0.10361523	0.19333149	0.49674746	0.089716263	232.867	145.27765	29.911381	55.81044	143.3998	25.899061	0.13603322	0.23599584	16.84375	7.2664361	4.1103301	13.21999	5.632587	3.1574516	3.3846703	42.087135	16.550863	8.5847425	3	0	0	2	11	58.518353	0	0	11.365152	149.17824	58.486481	0	2.3125999	36.0215	10.802089	47.724434	0	5.4488211	12.692922	0	117.99411	17.643185	84.340675	8.63554	57.231777	0	36.0215	8.6343956	12.135002	105.85911	28.445272	84.340675	103.43	0.87723094	288.67743	379.33795	1.8890001	4.1912847	-172.80315	-1031.9629	1.8797801	-9.04743	9.04743	-1.87846	42.920658	11.404978	-9.0708838	22.418198	0.069621079	-6.9366422	0.26892102	2.3097136	0.58127886	6.4492269	31.48908	3.1011448	-173.7522	-1029.3839	-25.7026	-9.0905399	9.0905399	-1.6515501	0.97303712	7546.6499	4.7621927	5.054965	-157.04634	-1008.3737	-9.1552296	-9.0638399	9.0638399	-2.0732501	537.65491	300.44894	237.20595	449.94009	87.714775	578.66467	457.33307	63.242989	121.33158	0.55881375	0.44118625	0.83685672	0.16314328	1.0762752	0.8506071	310.13937	1.2116452	0.030742941	4.0638065	1.451888	0.71253425	274.64062
0	O=[N+]([O-])c1cccc(c1)c1oc(cc1)C=C1C(=O)NC(=O)NC1=O	280	13	0.46153846	0.85714287	7	3.4774485	8.8532658	1446	36	11	33	59.067661	1.789929	9	3	0.085714288	11	35	5	4	0.11428571	19	0	11.938155	8.0414515	6.668777	4.059401	0	327.25198	24	0	15	0	0	0	3	6	0	0	26	17.26722	9.5685492	11.435561	5.7659864	0	0.43739632	5.7004399	126	1.5066249	2.4396009	-2.4396009	0.1350525	0.1866724	26.718348	33.885735	19.125578	17.238026	0	32.598614	17.440542	36.764713	24.509808	0	0	13.566921	61.338673	2.503756	0.55389345	0.48543358	0.27095509	0.44610658	0.51456642	0.1751515	158.2422	138.68387	77.409348	127.4485	147.00685	50.039154	2.4389999	-2.4389999	2.4389999	-2.4389999	0.13489135	0.18655187	0.55389345	0.48543358	0.27095509	0.44610658	0.51456642	0.1751515	158.2422	138.68387	77.409348	127.4485	147.00685	50.039154	0.13489135	0.18655187	18.781065	8.1314831	4.6011772	12.481147	5.2985263	2.9558172	2.7554867	40.513138	17.204863	7.9745102	3	0	0	2	10	40.700764	0	0	11.365152	119.10458	103.391	0	1.6042	36.0215	22.43314	47.724434	50.935009	5.4488211	12.692922	0	114.4935	17.643185	26.618963	8.04568	88.179611	0	86.956512	8.6343956	11.391144	105.85911	32.990707	0	134.23	0.87521732	285.6907	373.90942	1.413	3.0677233	-198.69452	-1206.9662	-39.305119	-9.3563099	9.3563099	-1.7139	46.980339	13.929749	-18.593737	19.025419	0.026441101	-16.777487	0.91779101	2.7009525	0.91050088	10.379988	37.619156	3.113117	-199.20859	-1200.4642	-60.160641	-9.3741703	9.3741703	-1.6332099	0.90028727	6679.1533	4.5177226	3.4464107	-180.40413	-1176.851	-81.614372	-9.3995705	9.3995705	-1.72438	532.59485	280.41812	252.17673	296.30609	236.28874	683.93976	615.05902	28.241375	68.880714	0.52651298	0.47348699	0.55634427	0.4436557	1.2841653	1.1548347	301.77701	1.2120445	0.057865791	4.1101327	1.3968168	0.98870516	270
0	ON=C(C)C=Cc1ccc(cc1)C=CC(=NO)C	280	13	0.46153846	0.85714287	7	3.4429011	7.9790239	761	21	6	34	51.670769	1.5197284	16	8	0.23529412	6	34	4	12	0.35294119	24	0	10.407657	8.6188021	5.4899478	4.6427345	0	244.29399	18	0	14	0	0	0	2	2	0	0	18	13.380469	9.9662552	8.6513968	6.4206867	0	0.50325835	5.1699252	80	2.1007535	1.3009076	-1.3009076	0.18957694	0.20426235	25.592316	47.52219	0	0	20.648346	0	0	66.422241	73.529427	21.770523	0	0	22.332287	0	0.84529173	0.66250181	0.080384791	0.15470825	0.33749822	0.07432346	234.8367	184.05447	22.332287	42.980633	93.762856	20.648346	1.298	-1.302	1.298	-1.302	0.19029276	0.20430107	0.84529173	0.66250181	0.080384791	0.15470825	0.33749822	0.07432346	234.8367	184.05447	22.332287	42.980633	93.762856	20.648346	0.19029276	0.20430107	16.055555	8.9917355	6.6666665	11.330127	6.2025433	4.5215468	3.9042001	39.112686	17.491312	7.2188416	4	0	0	2	12	21.770523	0	0	0	189.70193	13.399102	33.931049	3.4131999	0	5.513495	51.208206	0	6.37115	38.799725	0	105.85911	35.286369	66.652031	7.5985599	0	38.799725	51.208206	6.37115	0	105.85911	40.799862	66.652031	65.18	0.70566857	277.81732	346.18799	3.392	0.13387308	-132.85889	-756.46021	42.248329	-8.6812897	8.6812897	-0.54723001	52.155174	5.7684007	-1.1231068	33.878826	0.050811987	-3.4796629	0.77545762	2.394511	0.16237044	9.2871666	35.001934	0.36060226	-133.22519	-753.23456	23.353729	-8.7581301	8.7581301	-0.52653003	0.021277478	5271.4785	4.6452579	0.094498679	-121.98024	-738.61603	51.325821	-8.8331003	8.8331003	-0.676	529.71924	304.12943	225.5898	424.24429	105.47495	394.75998	293.71793	78.539612	101.04206	0.57413328	0.42586675	0.8008852	0.19911481	0.74522495	0.55447853	298.46057	0.99667341	0.012117545	4.6583171	1.377434	0.51278627	245.10938
0	O=C(O)C=Cc1cccc(c1)C=CC(=O)O	280	10	0.5	1	5	3.1446953	7.6650391	511	17	6	26	37.972603	1.4604846	10	6	0.23076923	6	26	4	8	0.30769232	16	0	8.3297262	6.6188021	4.4981961	3.6427345	0	218.20799	16	0	12	0	0	0	0	4	0	0	16	11.966255	7.9662552	7.5753875	5.2659864	0	0.54356444	5	72	2.2061288	1.5396392	-1.5396392	0.18447541	0.21299084	24.509808	34.123089	0	0	20.648346	29.416998	0	41.181789	36.764713	0	0	0	27.133842	15.535081	0.59560078	0.52598447	0.1860723	0.40439922	0.47401553	0.21832691	136.57939	120.61543	42.668922	92.734268	108.69824	50.065342	1.541	-1.54	1.541	-1.54	0.18429591	0.21298701	0.59560078	0.52598447	0.1860723	0.40439922	0.47401553	0.21832691	136.57939	120.61543	42.668922	92.734268	108.69824	50.065342	0.18429591	0.21298701	14.0625	7.3499999	6.3699999	9.4519567	4.7949276	4.0628777	2.8325906	30.99593	12.84807	5.9011478	4	0	0	4	10	0	0	0	0	130.88504	29.416998	54.267685	1.8822	0	15.490929	47.724434	50.770454	6.37115	0	0	105.85911	35.286369	0	5.9781599	47.724434	0	50.770454	6.37115	0	105.85911	50.777298	0	74.599998	0.77093399	229.31366	283.04367	2.585	4.3808174	-128.14616	-639.3266	-118.24807	-9.9639702	9.9639702	-1.17829	43.135063	6.3517451	-2.9180262	25.397535	0.071900353	-10.223873	0.25888684	1.9158324	0.36289483	9.139163	28.315561	4.0328851	-128.50856	-635.12531	-117.43902	-9.8209105	9.8209105	-1.09561	0.64921689	3408.8101	3.9524472	4.0973682	-119.25185	-626.4411	-122.45499	-9.9979496	9.9979496	-1.19244	436.64813	228.49747	208.15067	226.43877	210.20938	352.11459	320.55203	20.346804	31.562574	0.52329886	0.47670114	0.51858407	0.48141596	0.80640352	0.73411977	240.84097	1.0491557	0.015704449	3.4234102	1.5048304	0.42901286	207.98438
0	O=C(OCC)C(=NNc1ccccc1)C#N	280	10	0.5	1	5	3.086163	7.6803546	499	19	6	27	45.519581	1.6859103	11	7	0.25925925	6	27	2	8	0.2962963	18	1	8.8047819	6.5938582	4.7355342	3.1177905	0	217.228	16	0	11	0	0	0	3	2	0	0	16	11.803119	7.6817985	7.7743869	4.2651849	0	0.54356444	5	70	2.2259693	1.4227214	-1.4227214	0.22781551	0.21788861	19.495708	44.808994	20.299505	8.6190128	6.6995511	0	14.708499	43.257484	36.764713	0	31.038883	0	13.566921	2.503756	0.84497744	0.52585274	0.066472843	0.15502258	0.47414723	0.088549726	204.2843	127.13176	16.070677	37.478729	114.63127	21.408051	1.423	-1.423	1.423	-1.423	0.22768798	0.21784961	0.84497744	0.52585274	0.066472843	0.15502258	0.47414723	0.088549726	204.2843	127.13176	16.070677	37.478729	114.63127	21.408051	0.22768798	0.21784961	14.0625	8.1440439	5.2644629	9.5367451	5.3644543	3.3921669	3.1974645	31.598722	16.219276	6.0761552	3	0	0	1	8	40.73045	0	0	9.4210396	150.8089	30.611359	0	1.5411839	0	28.39044	34.862103	68.587364	0	16.663008	0	88.215919	0	36.082764	5.9745698	34.862103	47.722363	0	16.601746	20.644976	88.215919	31.428471	33.326015	74.480003	0.75221634	241.76303	288.78394	1.541	3.9328241	-122.25384	-658.76465	17.10076	-9.0459995	9.0459995	-0.70839	46.009892	13.568791	3.7226746	28.106878	0.020387055	-2.1007338	-0.10263637	1.5143892	0.54723454	2.9020832	24.384203	3.5900297	-122.53726	-657.83539	8.31003	-9.09758	9.09758	-0.70445001	0.30449548	2560.1741	3.4330242	3.8239894	-110.33142	-640.84424	18.08567	-9.1393499	9.1393499	-0.94955999	460.72595	258.51294	202.21303	413.82831	46.897636	367.86389	287.74915	56.299904	80.114769	0.56109911	0.43890089	0.89820927	0.10179074	0.79844403	0.62455595	252.26173	1.0465667	0.028468294	3.63868	1.5311083	0.61393809	207.5625
0	O=C1C(=C)C2(OC(=O)C)CC(OC(=O)C)C3C1(C2OC(=O)C)C(OC(=O)C)CC1C(C)(C)CCC(OC(=O)C)C31C	280.20001	11	0.45454547	0.83333331	6	3.19225	10.528167	4274	90	0	81	115.39026	1.4245712	40	18	0.21428572	0	84	7	19	0.22619048	77	0	24.990366	20.499636	13.978686	10.586388	1	576.63898	41	0	30	0	0	0	0	11	0	0	44	30.869514	21.333981	18.849508	11.357619	0	0.29629606	6.4594316	232	2.077915	3.5737512	-3.5737512	0.072736405	0.087204143	249.67137	40.307102	4.9049287	8.458519	0	73.542496	0	26.103939	78.544304	0	0	0	81.401527	12.518781	0.70898956	0.34506479	0.16321109	0.29101041	0.65493524	0.12779932	407.99014	198.56854	93.920303	167.4628	376.8844	73.542496	3.572	-3.5739999	3.572	-3.5739999	0.07278835	0.087297149	0.70898956	0.34506479	0.16321109	0.29101041	0.65493524	0.12779932	407.99014	198.56854	93.920303	167.4628	376.8844	73.542496	0.07278835	0.087297149	33.884296	11.736111	5.3402367	28.952446	9.9867945	4.5309243	7.052247	88.293716	59.056278	14.449844	6	0	0	0	24	81.401527	0	0	0	368.36972	94.519798	0	3.0065	0	44.414932	224.04733	0	8.8215923	3.185575	0	0	75.473625	298.70892	14.0629	198.17274	0	8.8215923	29.060171	0	75.473625	44.414932	298.70892	148.57001	0.77332151	575.45294	745.66528	2.92974	7.12749	-343.06042	-3833.8159	-291.98862	-9.7432098	9.7432098	-0.1225	276.17462	143.26222	-14.280974	76.463844	0.11316127	-1.8413922	-0.61374587	32.679993	0.5988465	24.269196	90.744812	5.960814	-344.18643	-3739.6804	-189.81053	-9.9835796	9.9835796	-0.28562999	1.2031897	8341.5049	3.8033843	6.4871545	-320.75278	-3775.2485	-301.28964	-10.12089	10.12089	-0.2242	715.00909	491.29297	223.71614	539.02728	175.98184	1754.8984	799.56152	267.57681	955.33698	0.6871143	0.31288573	0.75387472	0.2461253	2.4543722	1.1182536	571.98865	1.0720376	0.58464009	2.7082493	2.3705225	2.070775	537.89062
0	Oc1c(cc(cc1C(C)(C)C)C(N)=NC)C(C)(C)C	280.5	7	0.42857143	0.75	4	2.708365	8.253643	636	31	6	45	58.921955	1.3093768	26	12	0.26666668	6	45	1	13	0.2888889	38	0	13.126478	11.6547	6.5878029	5.4047008	0	262.397	19	0	16	0	0	0	2	1	0	0	19	15.008072	12.300965	8.4803991	6.2103434	0	0.48546076	5.2479277	98	3.0261738	1.4819462	-1.4819462	0.14665626	0.25871816	115.02033	16.989292	11.190562	17.238026	10.324173	0	0	28.926888	112.48607	0	0	0	5.6825762	14.418659	0.9084335	0.48608357	0.060495496	0.091566518	0.51391643	0.031071022	301.85117	161.51419	20.101236	30.425409	170.76239	10.324173	1.485	-1.48	1.485	-1.48	0.14612794	0.25878379	0.9084335	0.48608357	0.060495496	0.091566518	0.51391643	0.031071022	301.85117	161.51419	20.101236	30.425409	170.76239	10.324173	0.14612794	0.25878379	17.052631	5.7800002	3.9861591	14.211226	4.7647924	3.2582183	3.5638704	48.498619	29.083382	7.9204683	2	0	0	2	14	5.6825762	0	0	17.742489	248.59277	19.649082	13.566921	3.3223	58.282413	2.3279202	0	0	9.5567245	49.682716	0	35.286369	0	205.19952	8.2155199	0	42.170757	0	14.800153	32.897186	35.286369	2.3279202	232.85327	58.610001	0.64660507	332.27658	405.80719	4.0300002	3.4482439	-136.21939	-1019.1006	-30.241449	-9.0367804	9.0367804	0.03396	79.142242	10.716476	-2.9953175	45.98666	0.016062206	4.0413132	1.3692987	8.8552885	0.23368682	12.198455	48.981979	3.3964319	-136.60544	-1006.311	2.93997	-9.1580696	9.1580696	-0.31134999	0.48147705	2812.2749	3.2737799	2.3334441	-126.43896	-1000.8022	-44.119808	-8.7957001	8.7957001	0.039919998	527.09717	405.05426	122.04289	499.25385	27.843302	601.50562	180.62347	283.01138	420.88211	0.76846224	0.23153776	0.94717616	0.052823853	1.1411664	0.34267586	326.48947	0.88098878	0.15330312	2.6666055	2.551264	1.0440812	297.84375
0	[Cl+3]([O-])([O-])([O-])[O-].[o+]1ccc(cc1c1ccc(OC)cc1)c1ccc(OC)cc1	280.5	14	0.9285714	13	1	3.42628	8.6367292	1171	33	18	44	70.366013	1.5992277	17	6	0.13333334	18	45	0	6	0.13333334	27	0	15.342484	11.350853	8.858305	5.342093	0	392.79099	27	0	19	1	0	0	0	7	0	0	28	19.863596	13.242276	12.796356	7.6573977	0	0.39086518	5.8073549	132	0.0000000217	2.2396324	-2.2396324	0.16212672	0.15534331	62.250217	99.626656	0	4.2653861	0	0	26.963404	77.946503	24.509808	14.74075	0	67.279411	0	5.0075121	0.74058282	0.49526688	0.18894114	0.25941718	0.50473315	0.07047604	283.33932	189.48398	72.286919	99.25032	193.10567	26.963404	2.2390001	-2.24	2.2390001	-2.24	0.16212595	0.15535714	0.74058282	0.49526688	0.18894114	0.25941718	0.50473315	0.07047604	283.33932	189.48398	72.286919	99.25032	193.10567	26.963404	0.16212595	0.15535714	23.280613	11.253463	8.4897957	18.53978	8.8783379	6.6515026	6.0963864	52.569481	29.844519	9.918066	4	0	2	0	17	64.77565	0	17.244507	0	272.82666	30.38307	0	4.4366999	21.999775	0	100.00406	0	0	80.275085	0	211.34383	0	10.486856	8.9836998	109.51141	21.999775	0	10.486856	15.005546	196.33827	0	70.767738	99.879997	0.82400864	382.58966	476.68311	6.3470001	31.962526	-228.17256	-1472.8073	250.88124	-9.31707	9.31707	-3.39849	84.93824	14.23772	0.94040048	58.145802	0.008848041	-69.021866	0.29335171	5.8203411	16.05241	6.4321775	57.205402	32.380356	-227.8757	-1464.5342	316.06628	-8.9111404	8.9111404	-3.4277	7.4875851	11154.047	5.3288741	32.699368	-211.46904	-1466.4646	-42.823429	-10.01966	10.01966	-3.65522	667.60181	394.75522	272.84659	474.82733	192.77449	883.85699	611.17639	121.90863	272.68057	0.59130341	0.40869659	0.71124333	0.2887567	1.3239284	0.91548038	398.8316	1.1565964	0.021022074	4.8710198	2.1163223	0.7062487	339.60938
0	ClC1=C(C=CC2=[N+](C)c3ccc(OC)cc3C2(C)C)CCCC1=CC=C1N(C)c2ccc(OC)cc2C1(C)C.[Cl+3]([O-])([O-])([O-])[O-]	280.5	20	0.94999999	19	1	4.007647	10.270568	5474	75	12	84	131.59402	1.5665956	40	13	0.14942528	12	87	5	16	0.18390805	70	0	28.006527	22.394823	15.936728	10.504541	0	643.60797	44	0	34	2	0	0	2	6	0	0	47	32.612156	24.543242	20.499603	13.20351	0	0.28022119	6.5545888	238	0.0000000381	2.8891251	-2.8891251	0.073407874	0.12041779	184.20561	97.959373	23.238689	6.6995511	6.6995511	0	0	166.99303	91.587112	14.74075	0	64.77565	0	5.0075121	0.88445091	0.51835704	0.10542747	0.11554907	0.48164299	0.010121592	585.42413	343.10406	69.783165	76.482719	318.8028	6.6995511	2.882	-2.8900001	2.882	-2.8900001	0.073560029	0.12041523	0.88445091	0.51835704	0.10542747	0.11554907	0.48164299	0.010121592	585.42413	343.10406	69.783165	76.482719	318.8028	6.6995511	0.073560029	0.12041523	36.829334	14.631945	8.1851521	31.988371	12.665399	7.0683055	9.2078514	97.88372	57.452278	17.233196	4	0	2	0	30	64.77565	0	14.74075	0	519.93658	48.722755	0	7.7055001	25.12409	4.6558404	100.00406	0	6.37115	149.19061	0	176.43184	56.605217	188.45305	16.607639	101.90315	21.999775	3.1243138	29.486509	5.513495	233.03706	2.7567475	309.0148	92.989998	0.76200396	661.90686	844.62555	10.819	39.953735	-345.43787	-3073.6548	312.10254	-8.4400396	8.4400396	-3.1333301	155.65263	54.807045	1.4323142	84.121246	0.066356778	-74.925186	-2.2296264	13.655739	15.304595	5.2318711	82.688934	42.020115	-344.53485	-3042.8542	387.53381	-8.6852398	8.6852398	-3.4305999	8.0533276	40768.734	7.9588976	37.172279	-319.05048	-3065.1572	-21.683969	-8.5902205	8.5902205	-3.3887401	1019.9366	643.78442	376.15225	855.29663	164.64001	1855.3867	1087.0801	267.63214	768.30664	0.63120037	0.36879963	0.83857822	0.16142181	1.8191195	1.0658309	671.45886	1.0565023	0.034975551	7.2202244	1.9162807	1.3503085	609.1875
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCc1[nH0][nH0](C)c2[nH0]c[nH0]c(N)c21	280.5	13	0.46153846	0.85714287	7	3.586601	9.3098259	2227	45	15	42	78.961365	1.8800324	14	9	0.20454545	16	44	3	9	0.20454545	25	0	14.525488	8.7236147	7.9175057	3.5856042	0	386.328	28	0	15	0	0	0	8	5	0	0	30	20.421921	9.8614426	13.273765	4.6910715	0	0.38983503	5.9068904	146	1.5017089	2.8014362	-2.8014362	0.099345878	0.12551308	99.49984	44.223759	53.930901	19.809576	0	26.348633	0	0	0	0	9.4210396	11.365152	88.080139	0.13689101	0.64306939	0.30895209	0.28224966	0.35693064	0.69104791	0.074680962	226.88512	109.00322	99.582176	125.93082	243.81271	26.348633	2.7980001	-2.8010001	2.7980001	-2.8010001	0.099356681	0.1256694	0.64306939	0.30895209	0.28224966	0.35693064	0.69104791	0.074680962	226.88512	109.00322	99.582176	125.93082	243.81271	26.348633	0.099356681	0.1256694	22.68	9.8712816	5.3890305	15.823056	6.7872343	3.6670473	3.8355281	48.545101	23.394897	9.3021641	4	0	0	2	11	34.353111	0	0	23.425066	154.69661	123.2914	0	1.09357	50.90794	71.440651	0	120.30959	29.804539	18.868406	0	74.003357	0	40.738602	9.6785402	38.033447	52.010635	119.88077	5.9423227	12.129689	121.48067	23.698362	32.897186	190.36	0.8771677	352.81592	440.42661	0.19453	3.9622152	-232.5018	-1578.7805	111.36961	-9.1833801	9.1833801	-2.1275201	56.567394	14.497397	-14.487753	35.312286	0.052390922	-12.527565	1.8634288	3.5086827	2.3869247	1.3332069	49.800041	4.1548467	-233.08995	-1561.1022	87.156647	-9.5848103	9.5848103	-1.98659	1.0000581	9415.0117	4.9366498	3.8860884	-206.06784	-1535.8788	45.904839	-9.1374397	9.1374397	-2.14818	615.12122	382.02164	233.09956	368.97318	246.14806	1068.8966	652.91187	148.92207	415.98468	0.62105101	0.37894899	0.59983814	0.40016186	1.7377007	1.0614362	369.5882	1.1939249	0.071049184	4.390811	1.6374522	1.1703731	323.57812
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1ccc(OC)cc1	281	15	0.46666667	0.875	8	3.5846403	9.4206219	2271	51	12	47	77.768356	1.6546459	18	7	0.14	12	50	5	8	0.16	33	0	15.762538	12.196153	8.8119364	5.4373927	0	390.39899	29	0	21	0	0	0	4	4	0	0	32	20.543242	14.137464	14.007239	7.6910715	0	0.38828552	6	156	1.4106233	2.579356	-2.579356	0.1065798	0.13892767	69.940598	79.2183	15.318564	8.6190128	10.324173	25.899061	0	78.020432	36.764713	0	9.4210396	3.8753545	27.270733	10.271297	0.79292703	0.44172966	0.11046307	0.20707297	0.55827034	0.096609905	297.30267	165.62357	41.417385	77.640617	209.3197	36.223236	2.5780001	-2.5780001	2.5780001	-2.5780001	0.10667184	0.13886733	0.79292703	0.44172966	0.11046307	0.20707297	0.55827034	0.096609905	297.30267	165.62357	41.417385	77.640617	209.3197	36.223236	0.10667184	0.13886733	22.203125	9.6465025	4.48	15.588825	6.6801696	3.0709453	3.5908964	56.570274	26.809727	10.595586	4	0	0	3	14	36.554882	0	0	15.103616	222.95097	65.41851	13.566921	2.4224999	32.012432	31.285065	47.724434	25.385227	3.185575	91.315216	0	163.60326	0	10.756924	10.96782	47.724434	27.662895	46.39777	14.800153	28.767673	158.35983	13.274315	68.281059	103.26	0.77342093	374.94327	504.7691	2.1199999	8.1102114	-218.65987	-1638.62	1.94845	-8.1059303	8.1059303	-0.9224	113.99027	34.94088	-0.86185819	58.571518	0.022064662	-8.6284161	0.66746789	4.7646174	0.96463972	15.023724	59.433376	7.47157	-219.16586	-1627.3152	-30.338341	-8.2207403	8.2207403	-0.97503	1.2789766	7577.7319	4.4057035	8.2272587	-198.89499	-1603.972	-33.439651	-7.9951801	7.9951801	-0.95626003	647.52197	409.15231	238.36969	519.92395	127.59805	1054.7947	614.51709	170.78261	440.27756	0.63187397	0.36812603	0.80294406	0.19705594	1.6289711	0.94902891	390.23422	1.0798019	0.11450461	3.9840918	2.3936567	1.348158	361.54688
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1c[nH0]ccc1	281	13	0.46153846	0.85714287	7	3.4083242	9.2298851	1793	47	12	42	70.79882	1.6856862	15	5	0.11111111	12	45	5	6	0.13333334	28	0	14.301503	10.696153	8.1386108	4.8600426	0	361.36099	27	0	19	0	0	0	5	3	0	0	30	18.965891	12.560114	13.075387	6.8745747	0	0.41024774	5.9068904	146	1.459991	2.4319434	-2.4319434	0.11304016	0.14734879	78.434769	57.963623	15.318564	8.6190128	10.324173	25.899061	0	53.510628	36.764713	0	9.4210396	3.8753545	32.953308	7.7675405	0.7628898	0.42332941	0.13083753	0.23711021	0.57667059	0.10627268	260.03235	144.29259	44.596203	80.819435	196.5592	36.223236	2.4319999	-2.4319999	2.4319999	-2.4319999	0.11307566	0.14720395	0.7628898	0.42332941	0.13083753	0.23711021	0.57667059	0.10627268	260.03235	144.29259	44.596203	80.819435	196.5592	36.223236	0.11307566	0.14720395	20.280001	8.7885342	4.0247245	13.764723	5.8681297	2.6546652	2.9915991	51.347897	22.934105	9.7692089	5	0	0	3	13	42.237457	0	0	15.103616	196.27457	54.456234	13.566921	1.8089	21.012543	48.070595	47.724434	25.385227	3.185575	55.931343	0	162.74561	0	5.513495	10.09212	47.724434	33.448536	46.39777	9.5567245	28.767673	157.50218	13.274315	32.897186	106.92	0.78453904	340.85178	460.60297	0.93099999	8.3426046	-200.84381	-1460.1488	49.34137	-8.37391	8.37391	-1.01789	103.33504	29.169086	0.7486133	54.40258	0.024936458	-9.4468193	0.81788456	4.4753051	1.1278317	14.445254	53.653965	7.8428144	-201.24152	-1450.0541	16.758301	-8.4868803	8.4868803	-1.04028	1.218363	5964.6206	4.0627565	8.2252102	-180.91409	-1425.4171	11.7838	-8.3042402	8.3042402	-1.07655	592.30872	376.47372	215.83499	458.00171	134.30702	915.58411	524.91071	160.63873	390.6734	0.6356039	0.36439613	0.77324826	0.22675171	1.5457886	0.88621134	356.78955	1.1182238	0.13160631	3.646796	2.1426084	1.3229694	323.15625
0	Brc1ccc(NN=C(C#N)c2sc3ccccc3[nH0]2)cc1	281	12	0.5	1	6	3.3603826	8.4638147	1019	29	15	30	52.074036	1.7358011	9	4	0.125	16	32	1	5	0.15625	14	1	13.149149	8.1188021	7.7234769	4.1487174	0	357.23499	21	1	15	0	0	0	4	0	0	1	23	14.656489	9.828063	10.258351	6.0244045	0	0.48250595	5.523562	108	1.4516003	1.3049526	-1.3049526	0.14396402	0.19674571	8.9517593	49.498253	20.299505	35.079182	0	0	0	65.459122	80.389565	0	31.038883	0	5.6825762	0	0.98082793	0.61596107	0.019172059	0.019172059	0.38403895	0	290.71628	182.57014	5.6825762	5.6825762	113.8287	0	1.3049999	-1.3049999	1.3049999	-1.3049999	0.1440613	0.19693486	0.98082793	0.61596107	0.019172059	0.019172059	0.38403895	0	290.71628	182.57014	5.6825762	5.6825762	113.8287	0	0.1440613	0.19693486	15.879017	7.5130072	4.0500002	12.594741	5.8850493	3.1420524	3.5295558	42.751137	16.048862	8.8820095	3	0	0	1	13	32.846104	0	0	9.4210396	216.58974	28.774267	0	4.4718838	0	37.430504	0	47.661102	0.92957383	16.663008	0	147.0905	0	79.988525	9.0258703	0	64.507896	0	17.531321	26.590008	141.14548	2.7567475	77.231781	61.07	0.91602117	296.39883	389.98553	4.3109999	0.720837	-148.14543	-884.08282	168.06248	-8.7514296	8.7514296	-1.15283	58.013279	12.967343	2.105108	38.43063	0.0000894	-2.7927861	-0.30174088	3.1456316	0.44222441	3.7713249	36.325523	1.8200094	-149.45926	-887.05615	141.40953	-8.9551697	8.9551697	-1.26007	0.48627609	8166.2764	4.7811794	1.7338042	-134.44131	-859.10822	170.37724	-8.9815502	8.9815502	-1.43639	551.30457	249.27232	302.03223	539.86707	11.437458	325.30038	394.15207	52.759914	68.851692	0.45214993	0.54785007	0.97925383	0.02074617	0.59005564	0.7149443	315.75925	1.1843066	0.0000032	4.2193213	1.7739797	0.007553588	301.64062
0	O=C1N=C(N=C=2C=CC=CC1=2)C(C#N)=Cc1ccc(OC)cc1	281	13	0.46153846	0.85714287	7	3.3964918	8.7403431	1252	36	6	35	54.691818	1.5626234	12	5	0.13513513	6	37	7	6	0.16216215	23	1	12.35429	10.196153	6.9105983	4.9760675	0	302.31299	23	0	18	0	0	0	3	2	0	0	25	16.233841	12.112519	11.20704	7.1742344	0	0.45137304	5.643856	118	1.5428411	1.6178018	-1.6178018	0.17793663	0.21505226	24.997658	64.060234	20.299505	11.190562	0	12.949531	0	63.483059	55.719166	0	29.107641	0	13.566921	2.503756	0.90257686	0.5518384	0.053950526	0.097423121	0.44816157	0.043472596	268.85782	164.38054	16.070677	29.020208	133.49748	12.949531	1.6160001	-1.619	1.6160001	-1.619	0.17821783	0.21494749	0.90257686	0.5518384	0.053950526	0.097423121	0.44816157	0.043472596	268.85782	164.38054	16.070677	29.020208	133.49748	12.949531	0.17821783	0.21494749	17.811199	8.3927336	4.3456788	11.426902	5.2644544	2.6794121	2.6154959	44.585518	19.292484	8.6970978	4	0	0	0	14	42.674564	0	0	0	204.86	41.801922	0	2.7561841	10.999887	9.1182299	23.862217	47.661102	3.185575	75.32608	0	141.14548	17.643185	5.2434282	8.8254004	23.862217	75.630302	0	31.401899	0	141.14548	26.761414	35.383869	74.809998	0.74586821	297.87802	405.31689	3.7650001	8.9498196	-161.59807	-1032.95	107.89517	-9.0573797	9.1445398	-6.2424302	115.66892	14.644156	-0.39138299	52.668427	0.02147135	-9.2124481	0.11413173	42.13419	38.208015	6.0865431	53.059811	8.9515829	-161.84787	-1026.7949	77.8629	-9.0283604	9.0268898	-6.08811	1.1106794	5531.5459	4.2775478	8.641674	-146.87778	-1007.5219	88.046593	-9.1608801	9.1836395	-6.2725902	557.09106	306.53275	250.55832	495.49805	61.593014	495.3569	405.65393	55.974426	89.702995	0.55023813	0.44976187	0.88943815	0.11056184	0.88918483	0.72816449	316.34106	1.052267	0.023120571	4.4272604	1.5768104	0.67318487	287.29688
0	O=C(Nc1ccc(C#Cc2ccc(NC(=O)C)cc2)cc1)C	281	15	0.46666667	0.875	8	3.6841271	8.5550995	1333	27	12	38	56.362595	1.4832262	16	8	0.20512821	12	39	2	9	0.23076923	24	1	12.435299	10.618802	6.8009825	5.3927345	0	292.33798	22	0	18	0	0	0	2	2	0	0	23	15.949383	12.53517	10.524878	7.7371836	0	0.4530769	5.523562	106	1.5681262	1.6473	-1.6473	0.13484772	0.19812088	80.903854	34.123089	0	17.238026	25.899061	0	0	98.03923	31.616989	0	0	0	27.133842	0.27378201	0.83089477	0.49825493	0.086945429	0.16910525	0.50174505	0.08215981	261.92117	157.06384	27.407623	53.306686	158.16403	25.899061	1.646	-1.6440001	1.646	-1.6440001	0.13487242	0.19829683	0.83089477	0.49825493	0.086945429	0.16910525	0.50174505	0.08215981	261.92117	157.06384	27.407623	53.306686	158.16403	25.899061	0.13487242	0.19829683	18.340265	9.333333	6.9788799	12.416	6.1897602	4.5594711	3.4932754	46.152687	20.727312	8.6954365	2	0	0	2	14	27.133842	0	0	11.365152	221.31892	39.298164	0	3.0032079	0	46.53907	47.724434	34.061146	6.37115	0	0	141.14548	0	72.165527	8.7471399	47.724434	0	0	40.432297	41.534996	141.14548	10.517568	66.652031	58.200001	0.70690328	315.22787	413.54736	3.194	5.2294617	-155.13242	-946.52441	25.267269	-8.5572205	8.5572205	-0.36904001	55.853264	16.303947	-7.2748852	32.913933	0.000140522	-2.7676268	0.43662608	2.9984455	0.41651458	3.2001693	40.18882	4.6306796	-155.41107	-943.18848	23.26469	-8.4788198	8.4788198	-0.38170999	0.76993394	8490.084	5.3890643	4.9333544	-142.63173	-925.4743	12.70382	-8.5721903	8.5721903	-0.44468999	592.92755	371.57172	221.35587	496.73944	96.188118	611.60699	363.90903	150.21584	247.69798	0.62667304	0.37332699	0.83777428	0.16222574	1.0315038	0.61374956	332.39871	0.98012632	0.023847213	5.5282826	1.1896766	0.85370743	298.26562
0	FC(F)(F)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F	281	10	0.5	1	5	3.1723871	9.0112276	1398	48	6	30	62.259117	2.0753038	5	7	0.23333333	6	30	2	7	0.23333333	22	0	11.383039	5.809401	5.8150868	2.8213673	0	384.15399	25	0	11	0	9	0	2	3	0	0	25	19.844934	6.5604777	11.053549	3.6716683	0	0.40217918	5.643856	132	3.0935316	2.6962032	-2.6962032	0.15613177	0.12050726	31.209358	21.089579	0	8.6190128	0	19.649082	27.136505	24.509808	0	0	107.17772	0	47.497971	0.13689101	0.67103863	0.62476027	0.16596013	0.3289614	0.37523976	0.16300125	192.60548	179.32239	47.634861	94.420448	107.70354	46.785587	2.6960001	-2.697	2.6960001	-2.697	0.15615727	0.12050427	0.67103863	0.62476027	0.16596013	0.3289614	0.37523976	0.16300125	192.60548	179.32239	47.634861	94.420448	107.70354	46.785587	0.15615727	0.12050427	23.040001	7.5526471	4.4659748	17.932562	5.8127403	3.4082704	4.1694932	32.312965	19.167034	6.0501122	1	0	0	1	18	13.566921	0	0	5.6825762	201.57623	60.279682	0	4.2066002	0	53.633698	23.862217	50.935009	0	0	0	70.572739	0	140.15451	6.23241	30.947832	134.64102	74.213554	0	23.524246	70.572739	5.2587838	0	74.919998	1.1979953	287.02594	320.66403	3.0822799	4.0563908	-312.95172	-1804.0658	-448.28113	-10.23901	10.23901	-1.59874	48.092117	10.421476	-19.628227	18.969847	0.0000336	-10.25661	0.74876821	2.3914704	2.3232894	15.560522	38.598072	3.4241714	-310.85727	-1781.2897	-389.60004	-10.27924	10.27924	-1.78734	0.89528245	5383.0215	3.7433496	4.0583782	-283.95816	-1728.3656	-477.22684	-10.25622	10.25622	-1.68625	465.50842	122.79356	342.71487	355.23773	110.27071	331.05145	924.302	219.92131	593.25055	0.26378375	0.73621625	0.76311767	0.2368823	0.71116102	1.9855752	272.2471	1.6260487	0.071049884	3.2805219	1.3351521	0.87442917	236.25
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1ccc(C)cc1	282	14	0.5	1	7	3.4946849	9.3273373	2018	49	12	46	74.031647	1.6093836	18	6	0.12244898	12	49	5	7	0.14285715	32	0	15.35429	12.196153	8.699564	5.9373927	0	374.39999	28	0	21	0	0	0	4	3	0	0	31	19.836134	14.137464	13.469234	8.2684212	0	0.39893496	5.9541965	152	1.4370837	2.3801723	-2.3801723	0.11549889	0.15055378	57.739098	57.963623	15.318564	8.6190128	10.324173	25.899061	0	72.258308	63.483059	0	9.4210396	3.8753545	27.270733	7.7675405	0.79125142	0.51140815	0.10811156	0.20874855	0.48859185	0.10063699	284.8027	184.07603	38.913628	75.136864	175.86353	36.223236	2.3789999	-2.378	2.3789999	-2.378	0.11559479	0.15054668	0.79125142	0.51140815	0.10811156	0.20874855	0.48859185	0.10063699	284.8027	184.07603	38.913628	75.136864	175.86353	36.223236	0.11559479	0.15054668	21.240376	9.0133333	4.2579994	14.708885	6.1494427	2.8743706	3.2304089	55.768272	24.893726	10.403168	4	0	0	3	15	36.554882	0	0	15.103616	218.90953	54.456234	13.566921	2.7223201	21.012543	31.285065	47.724434	25.385227	6.37115	55.931343	0	163.60326	0	38.839512	10.78632	47.724434	16.663008	46.39777	12.7423	28.767673	158.35983	13.274315	66.223206	94.029999	0.75772953	359.93958	494.1077	2.4619999	7.0279908	-204.78506	-1540.4727	31.447929	-8.16117	8.16117	-0.92947	104.75003	29.189363	-0.33508235	55.817986	0.033816554	-8.7383175	0.56158704	4.8579865	0.88897252	14.289288	56.153069	6.426476	-205.21144	-1530.3622	0.70376003	-8.3270102	8.3270102	-0.97750002	0.96859115	6740.4224	4.2430258	7.1360807	-186.18292	-1507.6681	-5.2248602	-8.0644999	8.0644999	-0.97678	625.49957	370.72476	254.77484	510.58505	114.91454	881.95422	605.85455	115.94992	276.09964	0.59268582	0.40731415	0.81628358	0.1837164	1.4099996	0.96859306	381.07147	1.0628343	0.10327698	4.0196533	2.2638669	1.2917855	352.26562
0	O=C1N(C(=O)C2C(=NOC12)C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C)c1ccc(cc1)C(=O)O	282	18	0.5	1	9	3.8451545	10.292873	4961	71	17	61	103.28552	1.6932052	22	12	0.18461539	17	65	6	12	0.18461539	42	0	21.074415	15.98061	11.96975	8.0492001	0	530.49298	39	0	27	0	0	0	4	8	0	0	43	28.007343	18.024216	18.633137	10.461127	0	0.31356117	6.4262648	214	1.3177313	3.4982646	-3.4982646	0.089974649	0.093614846	44.8624	84.177734	6.6995511	11.60448	31.732224	27.65803	14.708499	129.77246	26.718348	10.885262	9.4210396	5.9023595	67.834602	10.271297	0.67214602	0.54081142	0.17420126	0.32785398	0.45918861	0.1536527	324.14127	260.80536	84.008263	158.10701	221.44292	74.098755	3.4979999	-3.4979999	3.4979999	-3.4979999	0.090051457	0.093481988	0.67214602	0.54081142	0.17420126	0.32785398	0.45918861	0.1536527	324.14127	260.80536	84.008263	158.10701	221.44292	74.098755	0.090051457	0.093481988	30.457544	12.700684	5.8185253	21.710434	8.9665136	4.0794888	4.9914589	73.005447	36.632553	13.643528	8	0	0	2	17	74.573982	0	0	0	254.04446	105.67845	27.133842	2.4911399	3.1243138	52.892433	76.411736	46.311485	91.067665	19.399862	0	143.90222	0	102.73479	13.50173	141.52974	37.839439	32.920338	21.53887	5.513495	141.14548	55.379112	99.978043	157.46001	0.81464148	482.24829	651.19812	2.1719999	6.7122765	-309.76083	-2586.9656	-47.268681	-9.5225	9.5225	-1.00175	125.93242	43.705898	-6.6382866	55.146778	0.4263505	-7.5646534	0.63180494	7.2284298	1.3106123	18.793156	61.785065	5.038734	-310.67914	-2557.3342	-132.24043	-9.6775799	9.6775799	-0.92668003	0.47359458	15975.469	5.4876571	6.4497852	-283.21832	-2542.3425	-118.19052	-9.6206999	9.6206999	-1.1402299	809.23438	437.01831	372.21606	575.29297	233.94141	1528.6901	1302.0117	64.802246	226.67827	0.54003924	0.45996076	0.7109102	0.2890898	1.8890573	1.6089427	509.80249	1.1431499	0.078332089	5.0502753	2.7609143	1.4134645	464.0625
0	Brc1ccc(cc1)C1C(=C(OC2c3ccccc3OC21)N)C(=O)Nc1ccccc1	282	12	0.5	1	6	3.3696542	9.5613947	2265	52	18	49	77.616173	1.5840036	19	5	0.094339624	18	53	2	5	0.094339624	33	0	17.50366	13.237604	10.446526	7.592093	0	463.33099	30	1	24	0	0	0	2	3	0	0	34	20.664562	15.543242	14.614194	10.432653	0	0.38632196	6.0874629	166	1.3797797	2.2918344	-2.2918344	0.11190486	0.14715923	15.425685	74.64785	39.997414	8.6190128	0	12.949531	0	63.483059	141.66408	0	0	0	20.21804	5.1444035	0.899746	0.60319281	0.066367932	0.100254	0.39680716	0.033886071	343.8371	230.50958	25.362444	38.311974	151.6395	12.949531	2.293	-2.289	2.293	-2.289	0.11164413	0.14722586	0.899746	0.60319281	0.066367932	0.100254	0.39680716	0.033886071	343.8371	230.50958	25.362444	38.311974	151.6395	12.949531	0.11164413	0.14722586	21.82526	9.469388	4.4461246	17.4247	7.4978442	3.4998605	4.3549228	62.565067	26.850933	11.857343	1	0	0	2	21	13.566921	0	0	23.425066	277.13867	46.064644	0	5.0430002	43.897076	23.269535	41.330753	0	6.37115	8.0001755	4.4107962	232.4165	6.4686494	53.954269	11.86871	34.862103	10.999887	0	36.962849	56.719791	229.36139	5.2587838	45.954094	73.580002	0.83611637	382.14908	554.14655	5.033	5.2826324	-219.42047	-1736.5138	24.33124	-8.6973495	8.6973495	-0.095229998	100.96065	24.955231	-2.7059317	61.077023	0.088291131	-6.2425003	0.95462006	6.2122521	1.18624	7.6732349	63.782955	4.9204087	-219.53745	-1720.2772	10.87251	-8.5971603	8.5971603	-0.30491999	0.70857269	9578.168	4.5466924	4.4558144	-203.48877	-1707.421	14.25451	-8.6781902	8.6781902	-0.13575999	691.52319	356.66159	334.86157	654.54218	36.980988	817.82501	766.49817	21.800007	51.326862	0.51576233	0.4842377	0.94652241	0.053477582	1.1826429	1.10842	426.71432	1.1585085	0.10148601	3.7639029	2.3686306	1.1990616	399.9375
0	O=C1C(C)C2CC(O)C3C1(C2O)C(O)CC1C(C)(C)CCC(O)C31C	282.39999	8	0.5	1	4	2.7299659	9.0768471	1118	64	0	57	74.426529	1.3057286	32	8	0.13333334	0	60	1	8	0.13333334	59	0	15.644332	13.447229	9.768466	8.5315466	0	352.47098	25	0	20	0	0	0	0	5	0	0	28	18.52458	13.52458	11.501631	8.6148796	0	0.43513325	5.8073549	154	1.9206579	2.2638695	-2.2638695	0.092685923	0.1729122	102.36926	36.681259	8.458519	0	41.296692	0	0	34.805252	74.990707	0	0	0	13.566921	31.070162	0.7496385	0.44992891	0.13004674	0.2503615	0.55007112	0.12031475	257.30499	154.43304	44.637081	85.933769	188.80574	41.296692	2.2690001	-2.263	2.2690001	-2.263	0.092551783	0.1727795	0.7496385	0.44992891	0.13004674	0.2503615	0.55007112	0.12031475	257.30499	154.43304	44.637081	85.933769	188.80574	41.296692	0.092551783	0.1727795	18.367348	5.287797	1.9092702	17.6961	5.0863695	1.8343349	3.6003563	60.547375	35.940624	9.1845341	5	0	0	4	19	13.566921	0	0	0	223.53601	8.458519	54.267685	1.1174999	101.54091	5.6876111	49.736813	0	17.643185	0	0	0	75.473625	133.30406	9.1457195	23.862217	101.54091	17.643185	25.874598	0	75.473625	5.6876111	133.30406	97.989998	0.73102045	343.23877	482.16299	0.90499997	5.9006109	-199.66972	-1814.15	-221.07014	-9.7179403	9.7179403	1.14016	464.62445	274.1384	0.080580249	100.34688	0.11446386	-5.8602281	0.45636818	52.344845	1.3126445	37.74247	100.16251	4.2152829	-200.37424	-1769.2871	-160.88583	-10.02972	10.02972	1.09902	1.0083265	3528.6221	3.1640322	2.0792398	-187.88544	-1784.0518	-223.16162	-10.16495	10.16495	0.8118	524.63593	391.44864	133.18727	398.53043	126.1055	888.19702	301.4028	258.26138	586.79419	0.74613392	0.25386611	0.75963235	0.24036764	1.6929778	0.57449895	356.79868	1.0238808	0.24301264	2.8497221	1.6703205	1.4048079	344.25
0	O=C1N(c2ccccc2)c2ccccc2c2o[nH0]c(C)c21	283	8	0.5	1	4	2.8234189	8.5387192	798	38	17	33	49.958588	1.5138966	12	2	0.055555556	17	36	1	2	0.055555556	18	0	11.407076	9.6961527	6.7232838	5.2380338	0	276.29498	21	0	17	0	0	0	2	2	0	0	24	14.396976	11.405413	10.270857	7.3770099	0	0.49641782	5.5849624	118	1.6380981	1.460076	-1.460076	0.18414506	0.24214467	15.004698	58.487129	2.2085397	8.458519	0	12.949531	0	67.767296	72.159782	0	0	0	13.566921	5.9023595	0.87361324	0.62141675	0.075902216	0.12638678	0.37858328	0.05048456	224.08595	159.39636	19.46928	32.418812	97.108414	12.949531	1.462	-1.461	1.462	-1.461	0.18399453	0.2422998	0.87361324	0.62141675	0.075902216	0.12638678	0.37858328	0.05048456	224.08595	159.39636	19.46928	32.418812	97.108414	12.949531	0.18399453	0.2422998	14.583333	5.8938775	2.3964498	9.411891	3.7117031	1.480814	1.6635306	41.725517	17.972485	7.9922595	2	0	0	0	12	24.452183	0	0	0	176.10197	47.409061	0	3.94192	3.1243138	24.855381	0	0	29.804539	9.7341213	0	167.42305	0	38.839512	7.9587498	33.596336	19.596598	3.1243138	5.9423227	14.147891	158.78867	5.2587838	33.326015	46.34	0.74601585	256.50476	370.36075	3.1630001	3.7970996	-147.10074	-982.53778	79.837212	-8.9299498	8.9299498	-1.06046	76.068336	8.4930296	-2.8264215	42.755375	0.10613596	-3.0257778	1.9026197	6.844511	0.087561801	15.966664	45.581795	3.9692166	-147.38719	-979.11804	33.919868	-9.0157404	9.0157404	-1.0978301	0.54707885	2892.4297	3.2355261	3.981406	-134.75926	-959.38782	48.981129	-8.9080601	8.9080601	-1.19938	482.62897	262.16806	220.46089	443.71622	38.912746	383.28973	322.09335	41.707188	61.196369	0.54320836	0.45679167	0.91937339	0.080626629	0.79417056	0.66737264	278.20795	1.0395579	0.065671161	2.821285	2.3272128	0.72299331	265.78125
0	O=C(Nc1ccc(c(NC(=O)C)c1)c1ccc(NC(=O)C)cc1NC(=O)C)C	283	13	0.46153846	0.85714287	7	3.461977	9.3507891	2058	40	12	50	81.646751	1.632935	22	13	0.25490198	12	51	4	13	0.25490198	35	0	16.097095	12.464102	8.5425644	5.7260675	0	382.41998	28	0	20	0	0	0	4	4	0	0	29	20.84457	14.016144	13.150775	7.5753875	0	0.38060221	5.8579812	138	2.1108944	2.600806	-2.600806	0.085415602	0.12546104	143.99153	38.991417	0	34.476051	51.798122	0	0	49.019615	24.509808	0	0	0	54.267685	0.54756403	0.73185891	0.32279703	0.13786469	0.26814106	0.677203	0.13027638	290.9884	128.34467	54.815247	106.61337	269.25711	51.798122	2.598	-2.5999999	2.598	-2.5999999	0.085450344	0.12538461	0.73185891	0.32279703	0.13786469	0.26814106	0.677203	0.13027638	290.9884	128.34467	54.815247	106.61337	269.25711	51.798122	0.085450344	0.12538461	24.271107	11.4075	7.9867673	17.634315	8.1824789	5.67664	5.1533003	57.477448	30.522554	10.52949	4	0	0	4	12	54.267685	0	0	22.730305	216.90184	78.596329	0	3.1872001	0	93.07814	95.448868	0	0	0	0	112.23026	0	144.33105	10.90928	95.448868	0	0	0	89.441139	105.85911	21.035135	133.30406	116.4	0.75110823	397.60178	509.14102	1.1	3.2935376	-215.65134	-1629.594	-93.464737	-8.7122097	8.7122097	-0.37918001	98.801834	32.309822	-12.645126	44.413692	0.085046612	-5.3461518	0.53950715	5.4619904	1.5800155	15.991774	57.058819	2.9085641	-216.17253	-1614.3423	-81.514832	-8.6523895	8.6523895	-0.40619001	0.60769796	7250.5308	4.3542624	3.2968125	-196.57434	-1597.3724	-118.92258	-8.6541004	8.6541004	-0.48258999	664.05688	472.75674	191.30014	480.26987	183.78699	1228.222	497.38034	281.4566	730.84167	0.71192205	0.28807792	0.72323608	0.27676395	1.8495735	0.74900264	410.52222	1.0467402	0.2014281	3.9253101	1.8613259	1.7617084	365.34375
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccccc1	283	12	0.5	1	6	3.2784486	9.1335964	1553	46	12	41	65.107933	1.5879984	15	4	0.090909094	12	44	5	5	0.11363637	27	0	13.93164	11.273502	8.0388803	5.8153839	0	345.358	26	0	20	0	0	0	3	3	0	0	29	18.258783	13.26722	12.575387	8.2828226	0	0.42228913	5.8579812	142	1.518267	2.1793406	-2.1793406	0.12571879	0.16442767	38.243385	62.229012	6.6995511	8.6190128	10.324173	25.899061	0	26.718348	98.03923	0	9.4210396	3.8753545	27.133842	7.7675405	0.76920921	0.53222018	0.11932421	0.23079076	0.46777982	0.11146655	249.96957	172.95535	38.776737	74.999969	152.01419	36.223236	2.178	-2.1789999	2.178	-2.1789999	0.12580349	0.16429555	0.76920921	0.53222018	0.11932421	0.23079076	0.46777982	0.11146655	249.96957	172.95535	38.776737	74.999969	152.01419	36.223236	0.12580349	0.16429555	19.322235	8.1632652	3.6800001	12.971586	5.3847432	2.3970115	2.686487	50.907894	20.954105	9.646389	4	0	0	2	15	36.554882	0	0	9.4210396	200.81857	47.756683	13.566921	2.5014999	21.012543	13.274315	47.724434	25.385227	6.37115	55.931343	0	164.03209	17.643185	2.7567475	9.9397497	47.724434	16.663008	46.39777	12.7423	8.0001755	158.78867	30.9175	32.897186	82	0.76172155	324.96954	453.39139	3.109	7.0793743	-188.43451	-1368.0452	44.186359	-8.8868198	8.8868198	-0.97957999	98.224228	25.989267	-0.048023224	50.809345	0.022487095	-8.8099709	0.21790674	4.4503846	0.5379473	16.734837	50.857368	6.3974872	-188.82191	-1357.7511	2.6400101	-8.9808102	8.9808102	-1.01764	0.98498493	5155.4033	3.8636394	7.0865068	-171.96985	-1338.3027	8.8958397	-8.7978497	8.7978497	-1.04649	576.62433	341.61942	235.00493	467.87341	108.75095	744.04712	512.07574	106.61449	231.97136	0.5924471	0.4075529	0.81140071	0.1885993	1.2903497	0.88805777	349.23285	1.0562921	0.15962401	3.6917303	1.7824957	1.474956	326.95312
0	O=[N+]([O-])c1ccc(cc1)C1=NN(c2ccccc2)C(=O)C1=CC1C(=O)N(N=C1c1ccc([N+](=O)[O-])cc1)c1ccccc1	283.5	16	0.5	1	8	3.7758284	10.612342	6242	74	24	63	105.53044	1.6750863	20	7	0.10294118	24	68	7	8	0.11764706	37	0	22.179777	17.047005	12.99086	9.6634607	0	572.53699	43	0	31	0	0	0	6	6	0	0	48	30.086847	20.363232	20.812571	13.715476	0	0.29449749	6.5849624	234	1.2269646	3.0364337	-3.0364337	0.092498749	0.088849597	51.228157	115.67098	6.6995511	0	0	39.298164	0	100.24777	85.784325	0	18.842079	0	94.995941	0	0.73809916	0.58480781	0.18526143	0.26190084	0.41519222	0.076639421	378.47287	299.87012	94.995941	134.2941	212.89685	39.298164	3.0409999	-3.0369999	3.0409999	-3.0369999	0.092403814	0.088903524	0.73809916	0.58480781	0.18526143	0.26190084	0.41519222	0.076639421	378.47287	299.87012	94.995941	134.2941	212.89685	39.298164	0.092403814	0.088903524	32.921875	14.829238	7.2916665	22.110456	9.8571205	4.8112321	5.0684986	79.307861	30.25214	15.37154	4	0	0	0	25	45.975922	0	0	0	317.25162	133.95847	0	5.2476001	6.0035834	30.202295	47.724434	101.87002	10.781946	36.511589	0	335.22049	0	11.02699	15.86958	61.895664	33.326015	112.28439	9.5567245	11.02699	335.22049	16.031063	0	156.98	0.80148059	512.76697	714.34918	6.4949999	5.1712909	-320.68231	-2867.5657	206.13258	-9.1115103	9.1115103	-1.85033	150.13202	45.232716	-3.8862722	85.305206	0.12003882	-7.9770808	1.4480511	8.2295628	0.92559594	9.7964525	89.191475	5.4617171	-321.26492	-2842.1711	172.8194	-9.0481396	9.0481396	-1.9183199	1.1040049	14692.623	5.0657983	5.3066335	-290.77567	-2814.1501	130.79694	-9.1506796	9.1506796	-1.98233	843.88928	421.66324	422.22604	613.51282	230.3765	1282.2778	1282.3005	0.56282395	0.022643395	0.49966654	0.50033349	0.72700626	0.27299374	1.519486	1.5195128	545.30756	1.1290555	0.38110068	3.9556301	2.5694821	2.4419432	507.09375
0	FC(F)(F)C=1N2N=C(N)C(=NN=C=3C=CC=CC=3)C2=NC(=O)C=1	284	11	0.45454547	0.83333331	6	3.267534	8.755476	1183	36	0	31	61.209705	1.9745066	8	3	0.090909094	0	33	9	5	0.15151516	24	0	11.319661	6.9641018	6.2630277	3.2380338	0	321.242	23	0	13	0	3	0	6	1	0	0	25	16.61252	8.2067423	10.859192	4.588335	0	0.45137304	5.643856	124	1.6520483	2.1493609	-2.1493609	0.20215698	0.17698383	12.254904	25.592316	0	53.018253	0	12.949531	9.0455017	31.209358	36.764713	28.263119	41.408482	0	13.566921	6.6511192	0.84407353	0.58311635	0.074681312	0.15592648	0.41688368	0.081245162	228.51114	157.86371	20.21804	42.213074	112.8605	21.995033	2.1489999	-2.148	2.1489999	-2.148	0.20241973	0.17690875	0.84407353	0.58311635	0.074681312	0.15592648	0.41688368	0.081245162	228.51114	157.86371	20.21804	42.213074	112.8605	21.995033	0.20241973	0.17690875	17.811199	7.0869246	3.9837031	11.994321	4.6784177	2.5902479	2.4397583	37.287346	17.272655	7.2422738	5	0	0	1	10	47.512615	0	0	17.742489	139.62238	55.42931	0	1.1602	32.897186	24.964205	23.862217	0	0	69.531296	0	105.85911	0	44.880341	7.7761402	23.862217	114.65668	7.7595162	2.7567475	32.897186	105.85911	14.202898	0	95.769997	0.9217993	270.72421	348.49451	3.83376	7.9484096	-207.56819	-1205.5569	32.200878	-9.1297998	8.9889297	-6.2564201	67.804909	33.880882	-0.44543466	31.33684	0.000182461	-6.7832885	-0.16279998	3.008939	0.50095463	-0.25913393	31.782274	7.6340141	-207.05956	-1207.5981	-22.90062	-9.39993	8.9649296	-6.2093301	0.36377111	5068.9795	3.9723189	4.1713657	-184.19609	-1161.3994	-15.47962	-9.0542498	9.0256701	-6.2466302	505.17288	230.23965	274.93323	432.87909	72.2938	494.785	590.55658	44.693581	95.771568	0.45576409	0.54423594	0.85689294	0.14310704	0.97943699	1.1690187	282.64771	1.2401669	0.005163093	3.8696105	1.7062773	0.27804959	259.03125
0	O=C1C(=CC=C2C(=O)C3(C)CCC2C3(C)C)C2CCC1(C)C2(C)C	284	9	0.44444445	0.80000001	5	3.077934	8.8781557	1248	51	0	54	63.449711	1.1749947	30	7	0.12280702	0	57	4	9	0.15789473	53	0	15.954325	15.137828	9.4972363	9.0889874	1	326.47998	24	0	22	0	0	0	0	2	0	0	27	17.706743	15.706742	10.982835	9.8281336	0	0.44886449	5.7548876	150	1.4989619	1.2441938	-1.2441938	0.13331224	0.23451327	119.43081	8.5307722	0	16.917038	0	0	0	39.222332	136.99588	0	0	0	27.133842	0	0.92208081	0.58395791	0.077919163	0.077919163	0.41604209	0	321.09683	203.35205	27.133842	27.133842	144.87862	0	1.252	-1.2460001	1.252	-1.2460001	0.13258786	0.23434992	0.92208081	0.58395791	0.077919163	0.077919163	0.41604209	0	321.09683	203.35205	27.133842	27.133842	144.87862	0	0.13258786	0.23434992	17.415638	4.8315973	1.8069333	15.025299	4.1402431	1.5408304	2.5920162	60.327789	34.712212	9.504694	2	0	0	0	20	27.133842	0	0	0	280.13583	16.917038	0	4.8895998	0	11.375222	47.724434	0	8.8215923	6.37115	0	35.286369	75.473625	199.95609	9.5403996	47.724434	0	8.8215923	6.37115	0	110.75999	11.375222	199.95609	34.139999	0.67134422	348.23065	486.30789	3.7739999	1.7091603	-167.83704	-1377.6288	-55.59782	-9.3273001	9.3273001	-0.53258997	579.11316	398.65012	0.95687515	102.52787	0.64722151	-4.9640183	0.77933037	67.731895	0.079272412	9.4176064	101.44283	3.4779906	-168.01497	-1355.5804	124.18708	-6.6342702	6.6342702	-2.91044	0.35404032	5041.0205	3.9294426	1.4509776	-158.56152	-1355.5033	-60.17123	-9.60641	9.60641	-0.61201	582.51343	404.21616	178.29727	537.83539	44.678066	506.07861	222.1584	225.91888	283.92023	0.69391733	0.30608267	0.92330122	0.076698773	0.86878449	0.38137901	364.71176	0.92680061	0.10687052	3.9688838	1.6028681	1.2974701	352.26562
0	O=C(Nc1ccc(N=Nc2cc(c(N=Nc3ccc(NC(=O)C)cc3)cc2C)C(C)C)cc1)C	284	21	0.47619048	0.90909094	11	4.105814	9.8417225	4262	49	18	62	94.833023	1.529565	28	14	0.21875	18	64	4	16	0.25	42	0	19.956203	16.350853	10.943486	8.2408104	0	456.54999	34	0	26	0	0	0	6	2	0	0	36	24.664562	18.421921	16.206417	10.78573	0	0.33644459	6.1699252	170	1.3982548	2.3402267	-2.3402267	0.094920143	0.13945819	119.14063	69.452065	0	17.238026	25.899061	0	0	145.71379	37.495354	37.684158	0	0	27.133842	0.27378201	0.88895154	0.51726049	0.057095561	0.11104849	0.48273948	0.053952925	426.72403	248.30093	27.407623	53.306686	231.72978	25.899061	2.3410001	-2.3399999	2.3410001	-2.3399999	0.094831266	0.13931625	0.88895154	0.51726049	0.057095561	0.11104849	0.48273948	0.053952925	426.72403	248.30093	27.407623	53.306686	231.72978	25.899061	0.094831266	0.13931625	28.569445	14.074136	9.4363852	20.234215	9.8556309	6.5554461	5.8653216	72.634201	36.485798	13.3081	6	0	0	2	18	64.818001	0	0	11.365152	311.75281	66.096367	0	7.8660202	0	46.53907	47.724434	0	6.37115	66.652031	4.4107962	176.43184	0	183.17056	13.51114	47.724434	66.652031	0	10.781946	52.561985	176.43184	10.517568	166.63008	107.64	0.71652782	480.03073	637.16992	6.0110002	5.3630443	-242.56224	-1929.3776	88.114838	-8.6805801	8.6805801	-0.54777998	99.291229	19.066288	-8.6576786	59.588394	0.050521076	-2.7054238	0.48409986	6.9743781	0.92030686	13.12755	68.246071	4.3763585	-243.07213	-1918.415	84.15715	-8.6883097	8.6883097	-0.6243	0.79075468	19088.451	6.4660816	4.8482871	-219.88611	-1891.3757	50.455009	-8.7049599	8.7049599	-0.63392001	830.70038	537.18146	293.51889	733.93866	96.761688	1257.5419	686.83417	243.6626	570.70764	0.64666092	0.35333905	0.88351792	0.11648206	1.5138333	0.8268134	516.01025	0.9974125	0.046904217	6.2955093	1.7433699	1.3634425	457.73438
0	Clc1ccc(Cl)c(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)c1	284	13	0.46153846	0.85714287	7	3.4755468	9.4384832	2185	52	12	42	79.296463	1.8880111	13	5	0.11111111	12	45	5	6	0.13333334	28	0	16.414589	10.541451	9.1199875	5.0653839	0	430.25098	29	0	19	2	0	0	5	3	0	0	32	20.706377	12.3006	13.879918	7.1161566	0	0.38828552	6	158	1.4603353	2.4552455	-2.4552455	0.11957154	0.14595006	42.763134	58.443611	6.6995511	23.937576	10.324173	25.899061	0	49.019615	95.928604	0	22.717434	3.8753545	27.133842	7.7675405	0.79973811	0.55123407	0.10354006	0.20026186	0.44876593	0.096721806	299.50952	206.4424	38.776737	74.999969	168.06711	36.223236	2.4549999	-2.4530001	2.4549999	-2.4530001	0.1197556	0.14594375	0.79973811	0.55123407	0.10354006	0.20026186	0.44876593	0.096721806	299.50952	206.4424	38.776737	74.999969	168.06711	36.223236	0.1197556	0.14594375	22.203125	9.2403803	4.3452711	17.265005	7.1164594	3.3228204	4.2367487	54.37431	20.267691	10.734033	5	0	0	3	14	45.975922	0	0	18.842079	217.17938	61.155785	13.566921	3.2454	21.012543	33.919292	47.724434	25.385227	3.185575	69.408775	0	135.74693	0	83.810783	11.31782	47.724434	33.326015	46.39777	6.37115	35.646366	123.50229	16.031063	111.19447	106.39	0.87502253	374.50949	491.70276	3.631	8.555851	-232.01118	-1775.6992	69.227058	-8.9345398	8.9345398	-1.22577	114.89183	34.300251	2.7927287	52.580711	0.15000868	-9.2674189	0.52542037	5.3760185	1.5559411	21.959425	49.787983	6.6629076	-230.7366	-1759.2642	22.459709	-9.0440302	9.0440302	-1.01917	1.1988536	5580.0342	3.601285	7.9511909	-206.99606	-1732.7572	30.414949	-8.8027802	8.8027802	-1.27513	572.08411	277.82639	294.25775	456.47012	115.61399	682.06372	721.81421	16.431368	39.750492	0.48563904	0.51436096	0.79790735	0.20209263	1.1922438	1.2617275	386.97888	1.2126685	0.25046247	2.6567795	2.3259563	1.329618	354.79688
0	Brc1ccc(NN=C2SC(=N)NC2=O)cc1	284	10	0.5	1	5	3.0804269	7.6580496	489	19	6	23	47.861115	2.0809181	7	2	0.083333336	6	24	3	4	0.16666667	15	0	10.353569	4.809401	5.9294305	2.0713673	0	299.15201	16	1	9	0	0	0	4	1	0	1	17	11.543606	5.7151785	7.6478672	2.9663265	0	0.56510133	5.0874629	80	1.6845508	1.4573317	-1.4573317	0.19505869	0.20579703	8.9517593	17.061544	0	47.699276	0	12.949531	0	68.780235	43.624847	0	13.296394	0	25.900616	0	0.83694512	0.63627726	0.10870545	0.16305491	0.36372274	0.05434946	199.41406	151.6021	25.900616	38.850147	86.662109	12.949531	1.457	-1.456	1.457	-1.456	0.19492108	0.20604396	0.83694512	0.63627726	0.10870545	0.16305491	0.36372274	0.05434946	199.41406	151.6021	25.900616	38.850147	86.662109	12.949531	0.19492108	0.20604396	12.456747	5.5576558	3.495199	11.504853	5.1041088	3.1964138	3.6701267	31.659552	13.500449	6.5571661	3	0	0	3	7	22.987961	0	0	15.103616	128.87166	41.491318	17.742489	1.81757	18.01075	24.961998	23.862217	0	0	16.663008	0	105.2998	0	80.930382	6.9385099	23.862217	16.663008	49.682716	0	23.700081	70.572739	7.0737691	78.173637	77.339996	1.0320536	238.26421	289.8609	2.7850001	1.8467821	-127.60647	-653.68176	67.851738	-8.4987402	8.4987402	-0.94656998	37.974064	13.760489	-2.7266378	18.230881	0.000912608	-5.2826204	-0.92998827	2.309762	0.69201255	4.6020064	20.95752	1.872498	-129.01675	-655.57874	50.795639	-9.06989	9.06989	-1.0387599	0.37085631	5257.3335	4.1921501	2.5512965	-115.09047	-634.32288	70.296562	-8.6947498	8.6947498	-1.10901	450.73355	175.80862	274.92493	373.96365	76.76989	256.15317	400.29068	99.116287	144.13751	0.39005002	0.60995001	0.82967788	0.17032212	0.56830287	0.88808715	246.21716	1.3328967	0.0000651	3.5616291	1.2772766	0.028735029	224.4375
0	ClCCN(CN1C(=S)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O)CCCl	284	14	0.5	1	7	3.5914392	8.9736643	1675	36	6	40	82.160629	2.0540159	15	8	0.19512194	6	41	4	9	0.21951219	31	0	16.205948	8.9222851	9.5944061	3.6487174	1	420.341	25	0	15	2	0	0	3	3	0	2	26	18.396976	9.957819	11.955928	4.7828231	0	0.41335541	5.7004399	122	1.8384688	1.8466287	-1.8466287	0.14684083	0.16181809	117.69426	55.753674	31.384512	0	0	19.649082	0	38.973251	19.760618	59.163895	0	0	47.497971	0	0.82777387	0.42422512	0.121828	0.17222613	0.57577485	0.050398123	322.73019	165.39574	47.497971	67.147049	224.48152	19.649082	1.846	-1.846	1.846	-1.846	0.1468039	0.16197184	0.82777387	0.42422512	0.121828	0.17222613	0.57577485	0.050398123	322.73019	165.39574	47.497971	67.147049	224.48152	19.649082	0.1468039	0.16197184	21.301775	10.364081	6	21.175301	10.299913	5.9617128	8.7241507	52.267895	26.832106	10.363711	3	0	0	0	16	44.951431	0	0	0	270.01709	64.231804	0	3.0771	0	18.593027	23.862217	144.19179	3.185575	1.5507339	0	70.572739	17.643185	158.46561	10.59904	30.947832	6.2486277	50.935009	4.7363091	2.7567475	70.572739	116.15875	155.70886	101.46	0.91643518	389.87726	458.66965	3.596	4.2297454	-209.9158	-1396.6664	35.69733	-9.3368196	9.3368196	-1.72402	53.972412	11.416492	-2.251312	37.91106	0.048989732	-3.2987049	1.1917671	3.8077002	0.7275719	-0.4035964	40.162373	4.0091305	-211.61455	-1386.9655	34.01474	-9.8448801	9.8448801	-1.69064	1.0175209	9403.8955	4.7299118	5.2837319	-189.81534	-1358.8881	28.22855	-9.5882397	9.5882397	-2.1832399	623.17993	324.81677	298.36316	510.44241	112.73753	599.61176	550.77838	26.453608	48.833363	0.52122468	0.47877529	0.81909311	0.18090686	0.96218079	0.88381922	395.99704	1.2077137	0.063803121	4.2826576	1.3928951	1.0817684	348.04688
0	[nH0]1c(cc(C)c2cc3c([nH0]c(cc3C)c3ccccc3)cc12)c1ccccc1	284.5	14	0.5	1	7	3.5169742	9.318099	2033	49	26	48	57.428204	1.1964209	20	4	0.07692308	28	52	0	4	0.07692308	24	0	15.977331	15.082904	9.5251951	8.6307678	0	360.45999	28	0	26	0	0	0	2	0	0	0	32	19.087212	17.672998	13.686673	12.05368	0	0.40790597	6	156	1.25737	1.3449231	-1.3449231	0.054990657	0.18336299	34.426476	86.513611	0	0	0	0	0	90.932053	122.54904	0	0	11.365152	0	0	0.96713245	0.6502462	0.032867558	0.032867558	0.3497538	0	334.42117	224.84624	11.365152	11.365152	120.94009	0	1.345	-1.347	1.345	-1.347	0.055018589	0.18337046	0.96713245	0.6502462	0.032867558	0.032867558	0.3497538	0	334.42117	224.84624	11.365152	11.365152	120.94009	0	0.055018589	0.18337046	19.933594	8.6257086	4.1259766	13.279677	5.6519542	2.6717362	2.6805758	61.29586	24.504141	11.482759	2	0	0	0	22	11.365152	0	0	0	293.38705	26.798204	0	6.73384	0	33.57106	0	0	6.37115	0	0	268.32343	0	66.652031	11.739	0	33.57106	0	6.37115	21.318848	247.00458	0	66.652031	25.780001	0.67557615	345.78632	533.55939	7.2337999	3.3873093	-174.14462	-1360.1003	132.15462	-8.4433403	8.4433403	-1.16966	97.18573	5.732192	-0.24203058	77.527199	0.007115373	-0.79347491	0.096916325	9.6159925	0.16447791	4.2063112	77.769226	2.8318901	-174.27965	-1351.8419	113.82513	-8.41187	8.41187	-1.19322	0.57889396	8160.1489	4.757957	3.5812933	-160.94633	-1335.6724	110.87715	-8.5331202	8.5331202	-1.31732	663.51978	370.79779	283.00781	655.48865	8.0311527	498.72302	381.21152	87.789978	117.51151	0.55883455	0.42652506	0.98789614	0.012103864	0.75163251	0.57452929	395.9382	0.94935966	0.014745617	4.6125073	2.4432776	0.56010383	379.6875
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1c(O)ccc2ccccc21	285	13	0.46153846	0.85714287	7	3.4296739	9.647913	2475	59	16	48	75.797348	1.5791113	17	5	0.096153848	17	52	5	6	0.11538462	30	0	16.456203	13.350853	9.5898371	7.1427345	0	411.41699	31	0	24	0	0	0	3	4	0	0	35	21.697941	15.706378	14.969234	10.099319	0	0.37643659	6.129283	174	1.3642744	2.5554795	-2.5554795	0.10721485	0.14057069	40.451927	74.952919	6.6995511	8.6190128	20.648346	25.899061	0	41.181789	98.03923	0	9.4210396	3.8753545	27.133842	15.535081	0.75006068	0.52405047	0.12496545	0.24993931	0.47594956	0.12497386	279.36548	195.18634	46.544277	93.091682	177.27081	46.547409	2.552	-2.5539999	2.552	-2.5539999	0.10736677	0.14056382	0.75006068	0.52405047	0.12496545	0.24993931	0.47594956	0.12497386	279.36548	195.18634	46.544277	93.091682	177.27081	46.547409	0.10736677	0.14056382	22.775511	9.3306217	4.072022	15.46697	6.2476192	2.6984098	3.1171529	60.083481	23.140518	11.39735	5	0	0	3	18	36.554882	0	0	9.4210396	221.04414	56.215202	27.133842	3.3603001	46.39777	13.274315	47.724434	25.385227	6.37115	55.931343	0	186.8212	17.643185	8.0001755	11.85683	47.724434	42.048233	46.39777	17.985727	13.146105	176.43184	30.9175	32.897186	102.23	0.77054358	372.45715	533.93085	4.0190001	6.318368	-225.72165	-1803.2911	21.91967	-8.4443398	8.4443398	-0.91645002	117.7757	26.542202	-0.45117629	66.242462	0.019362871	-10.462619	0.32738748	7.2027087	0.53544533	17.441574	66.693634	5.6595736	-226.18518	-1787.7711	-25.01108	-8.45399	8.45399	-0.92873001	0.76904505	6966.3154	4.1149111	6.5933576	-206.5838	-1767.342	-15.7445	-8.5434999	8.5434999	-0.98152	640.95587	376.91205	264.04385	501.6853	139.27058	961.87952	674.36798	112.86819	287.51154	0.58804679	0.41195321	0.78271425	0.21728577	1.5006953	1.0521286	402.70398	1.0799675	0.14303812	3.920444	1.9507645	1.4827269	380.95312
0	Oc1cccc(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)c1	285	11	0.45454547	0.83333331	6	3.3057525	8.6156197	1107	33	15	35	55.809547	1.5945585	13	6	0.16216215	16	37	1	7	0.1891892	19	1	11.85487	9.1188021	6.6347857	4.1487174	0	291.314	22	0	16	0	0	0	5	1	0	0	24	15.526733	10.828063	10.685872	6.0244045	0	0.46637034	5.5849624	114	1.5298294	1.7946048	-1.7946048	0.12109301	0.20047945	42.734398	55.980709	20.299505	26.509127	10.324173	0	0	61.274521	36.764713	0	31.038883	5.6825762	0	7.7675405	0.92032111	0.4776797	0.045077719	0.079678923	0.52232027	0.0346012	274.60187	142.52823	13.450116	23.774288	155.84792	10.324173	1.796	-1.795	1.796	-1.795	0.12082405	0.2005571	0.92032111	0.4776797	0.045077719	0.079678923	0.52232027	0.0346012	274.60187	142.52823	13.450116	23.774288	155.84792	10.324173	0.12082405	0.2005571	16.84375	7.7134986	3.9256198	11.023458	4.9357886	2.4711168	2.4731576	43.13031	18.831692	8.3317566	4	0	0	2	10	32.846104	0	0	9.4210396	180.66693	46.447289	13.566921	2.9778841	25.385227	39.329597	0	47.661102	2.3279202	16.663008	0	145.43375	0	40.897362	8.4874496	0	91.792213	0	24.173094	24.93325	141.14548	2.7567475	32.897186	86.230003	0.74797666	298.37616	389.46936	2.7539999	0.90515137	-155.16969	-997.41425	142.69244	-8.4836903	8.4836903	-0.83072001	64.721146	12.962933	4.1118693	44.726009	0.004319704	-4.130549	0.23573002	3.2161224	0.46760824	3.576031	40.61414	0.44062456	-155.42484	-996.11749	99.635078	-8.6277304	8.6277304	-0.85355002	0.52246445	5072.1377	4.172678	0.95975935	-138.64987	-969.52075	108.69178	-8.6625099	8.6625099	-1.0343699	540.80951	310.69135	230.11818	482.27527	58.534252	558.00165	413.06213	80.573151	144.9395	0.57449311	0.42550689	0.89176548	0.1082345	1.0317895	0.76378489	308.89093	1.0169692	0.002899132	4.1932764	1.8986311	0.22578104	286.45312
0	O=C(Nc1cc(CCNC(=O)c2ccccc2)c(NC(=O)C)cc1CCNC(=O)c1ccccc1)C	285	19	0.47368422	0.89999998	10	3.9572065	10.055449	4594	51	18	66	101.11736	1.5320811	30	16	0.23529412	18	68	4	16	0.23529412	46	0	20.389624	16.75663	11.706778	8.6831741	0	486.57199	36	0	28	0	0	0	4	4	0	0	38	25.915638	19.087212	17.329407	11.570517	0	0.32203031	6.2479277	176	1.5217725	3.1252964	-3.1252964	0.080650456	0.11252402	141.41159	51.184631	0	34.476051	25.899061	25.899061	0	95.349129	73.529427	0	0	0	54.267685	0.54756403	0.78786117	0.44510493	0.10907114	0.21213882	0.5548951	0.10306767	395.95084	223.6938	54.815247	106.61337	278.87039	51.798122	3.1259999	-3.1240001	3.1259999	-3.1240001	0.080614202	0.11267605	0.78786117	0.44510493	0.10907114	0.21213882	0.5548951	0.10306767	395.95084	223.6938	54.815247	106.61337	278.87039	51.798122	0.080614202	0.11267605	30.540167	16.184	10.596666	22.248398	11.675581	7.5925918	7.2156386	76.891792	39.268211	14.026031	4	0	0	4	22	54.267685	0	0	22.730305	329.569	65.197227	0	3.5483401	36.0215	57.056637	47.724434	36.879158	60.466732	37.736813	0	211.71822	0	72.165527	14.00078	95.448868	0	36.0215	12.7423	41.534996	249.45502	57.914291	66.652031	116.4	0.72301835	502.56421	672.97327	2.908	10.152771	-264.83261	-2263.1902	-74.337227	-8.4818602	8.4818602	-0.10258	112.97363	25.063341	-8.1411715	67.329544	0.20216484	-2.297276	2.0946648	6.9332838	4.6200294	11.350633	75.470711	7.5876861	-265.43066	-2220.8242	-63.58905	-8.9949999	8.9949999	-0.34823	1.3755445	16570.061	5.83564	8.8670654	-242.9959	-2225.4565	-89.88813	-8.5217199	8.5217199	-0.30603001	825.39832	550.54608	274.85223	719.43597	105.96233	1721.0071	858.63837	275.69385	862.36871	0.66700655	0.33299345	0.8716228	0.1283772	2.0850625	1.0402715	523.93445	1.0188656	0.030659722	5.6140094	2.1877255	0.98300838	477.5625
0	O=C(Nc1cccc(N=Nc2cccc(NC(=O)c3ccccc3)c2)c1)c1ccccc1	285	19	0.47368422	0.89999998	10	4.0090466	9.6705303	3594	45	24	52	77.772873	1.4956322	20	8	0.14545454	24	55	3	9	0.16363636	28	0	17.10323	14.392304	10.019564	7.9641018	0	420.47198	32	0	26	0	0	0	4	2	0	0	35	22.175152	17.346724	15.669836	11.565646	0	0.3597711	6.129283	162	1.1504111	2.3253083	-2.3253083	0.1102309	0.13850942	17.816181	90.176048	0	17.238026	0	25.899061	0	122.54904	98.03923	18.842079	0	0	27.133842	0.27378201	0.87246209	0.63841832	0.06557361	0.12753794	0.36158168	0.061964326	364.66061	266.83798	27.407623	53.306686	151.12932	25.899061	2.3280001	-2.322	2.3280001	-2.322	0.10996564	0.13867356	0.87246209	0.63841832	0.06557361	0.12753794	0.36158168	0.061964326	364.66061	266.83798	27.407623	53.306686	151.12932	25.899061	0.10996564	0.13867356	25.103674	13.185255	8.0332413	16.553335	8.566864	5.1651945	4.4315677	65.099861	26.420139	12.534198	4	0	0	2	20	45.975922	0	0	11.365152	288.96997	52.697266	0	6.6065998	0	46.53907	0	0	54.095581	33.326015	0	317.57733	0	11.02699	12.58504	47.724434	33.326015	0	6.37115	47.048492	317.57733	10.517568	0	82.919998	0.72298807	417.96729	581.57526	5.8920002	2.3208802	-219.82619	-1621.6963	98.474472	-8.8140602	8.8140602	-0.37566999	101.45882	8.5501556	-2.8270895	71.072784	0.075931802	-6.3862538	1.6129745	5.8087492	0.36418024	14.338228	73.899872	2.0769613	-220.12875	-1613.517	80.330093	-8.7635803	8.7635803	-0.40498999	0.29107448	16595.438	6.2824035	1.9845757	-200.42395	-1588.1338	76.439491	-8.7678604	8.7678604	-0.47889999	760.72955	398.41504	362.31451	693.87622	66.853355	927.51019	841.29431	36.100513	86.215889	0.52372754	0.47627243	0.91211939	0.087880582	1.2192378	1.1059046	449.33032	1.0285597	0.033124126	6.3002343	1.7606976	1.1466448	408.79688
0	[Cl+3]([O-])([O-])([O-])[O-].o1c2[c+]cc(C)c3cc(oc3c2c2cc(C)ccc12)C	285.5	8	0.875	7	1	2.799299	8.4486275	714	37	17	40	63.705341	1.5926335	15	3	0.071428575	20	42	0	3	0.071428575	22	0	14.547484	10.964102	8.6442041	5.9760675	0	362.76498	25	0	18	1	0	0	0	6	0	0	27	18.353006	12.438793	11.63103	7.9980373	0	0.42433795	5.7548876	136	0.0000000151	2.1426435	-2.1426435	0.15869185	0.21425605	45.014091	17.061544	35.64587	20.713423	0	0	12.723906	95.216286	12.254904	14.74075	0	64.77565	0	5.0075121	0.74468184	0.59412891	0.21594404	0.25531816	0.40587106	0.039374132	240.64687	191.9951	69.783165	82.507072	131.15883	12.723906	2.1440001	-2.142	2.1440001	-2.142	0.15858209	0.21428572	0.74468184	0.59412891	0.21594404	0.25531816	0.40587106	0.039374132	240.64687	191.9951	69.783165	82.507072	131.15883	12.723906	0.15858209	0.21428572	19.753086	7.5526471	4.6464	15.885503	6.0151744	3.6736734	3.8221629	48.673897	25.742105	9.1528893	4	0	2	0	14	64.77565	0	30.549246	0	193.05127	38.841591	0	5.0633602	0	0	100.00406	0	11.819971	19.014692	0	128.08662	0	99.978043	8.4856005	119.01875	0	0	11.819971	22.227524	105.85911	0	99.978043	94.559998	0.83663869	323.15393	433.59818	6.5780001	35.245384	-207.5089	-1349.2717	303.8472	-9.48981	9.48981	-3.80866	49.310883	22.070627	-4.459116	24.598858	0.000646102	-99.833595	-2.2389529	4.9933524	21.406458	-0.11364874	29.057974	38.3424	-207.14781	-1327.1057	346.14261	-8.8779001	8.8779001	-4.1712799	9.9685268	7776.8657	4.6300921	37.212795	-192.27025	-1339.9458	-8.1076002	-10.1403	10.1403	-4.0809999	595.0993	314.29254	280.80679	414.8812	180.21811	673.8432	601.48816	33.485744	72.355049	0.52813458	0.47186542	0.69716299	0.30283701	1.1323205	1.0107358	355.26407	1.1557627	0.012873943	4.0548544	2.1732261	0.46007755	313.875
0	O=C1N=C2N(N=C(N)C2=NN=C=2C=CC(C)=CC=2)C(C)=C1	286	11	0.45454547	0.83333331	6	3.2584972	8.4729509	964	32	0	34	56.055275	1.6486846	13	4	0.11111111	0	36	9	6	0.16666667	27	0	11.608418	8.3867512	6.3567643	3.8987174	0	281.29898	21	0	14	0	0	0	6	1	0	0	23	14.982763	9.5769854	10.041714	5.2708569	0	0.48250595	5.523562	112	1.5519018	1.7094554	-1.7094554	0.16020739	0.22252828	44.546772	21.326929	0	46.318703	0	12.949531	0	70.913254	24.509808	28.263119	5.6825762	0	13.566921	6.6511192	0.87927157	0.54448909	0.073592737	0.12072844	0.45551091	0.0471357	241.56116	149.58679	20.21804	33.167572	125.14194	12.949531	1.71	-1.709	1.71	-1.709	0.16023391	0.22235225	0.87927157	0.54448909	0.073592737	0.12072844	0.45551091	0.0471357	241.56116	149.58679	20.21804	33.167572	125.14194	12.949531	0.16023391	0.22235225	15.879017	6.6299357	3.5045972	10.566478	4.3128719	2.240165	2.170089	40.710308	19.12969	7.603404	5	0	0	1	8	47.512615	0	0	17.742489	140.06792	55.42931	0	1.0079	32.897186	17.204689	23.862217	0	0	72.716873	0	88.215919	0	66.652031	8.1997404	23.862217	69.776344	0	5.9423227	32.897186	88.215919	14.202898	66.652031	95.769997	0.77386892	274.72873	363.49695	3.2409999	6.7141681	-152.98424	-964.84436	168.603	-8.7341003	8.61306	-5.9140902	72.867279	33.929127	-1.9043556	32.513519	0.000133504	-4.3007755	-0.13004947	3.3346922	4.5364122	3.2198575	34.417873	5.7032285	-153.31714	-964.93701	105.37631	-9.0479898	8.75245	-5.9513798	0.35895333	4353.1826	3.9338641	4.851943	-135.3909	-936.65521	117.61154	-8.7471905	8.6715202	-5.8554802	519.24323	313.0831	206.16014	452.34296	66.900284	535.37213	352.3277	106.92295	183.0444	0.60296035	0.39703962	0.87115812	0.12884189	1.0310622	0.67854071	294.7709	1.0517079	0.005096368	4.2700162	1.6538906	0.30483153	267.46875
0	O=C1N=C2N(N=C(N)C2=NN=C=2C=CC(O)=CC=2)C(C)=C1	286	11	0.45454547	0.83333331	6	3.2584972	8.4729509	964	32	0	32	56.330761	1.7603363	11	4	0.11764706	0	34	9	6	0.17647059	25	0	11.055632	7.3867512	6.0803709	3.3987174	0	283.271	21	0	13	0	0	0	6	2	0	0	23	14.982763	8.5769854	10.041714	4.6935067	0	0.48250595	5.523562	112	1.5519018	1.9220443	-1.9220443	0.14248754	0.19791539	31.750612	29.78545	0	46.318703	10.324173	12.949531	0	74.466843	0	28.263119	5.6825762	0	13.566921	14.418659	0.80839556	0.50984883	0.1046086	0.19160445	0.49015117	0.086995855	216.2673	136.39812	27.98558	51.259285	131.12846	23.273705	1.921	-1.9220001	1.921	-1.9220001	0.14263405	0.19771072	0.80839556	0.50984883	0.1046086	0.19160445	0.49015117	0.086995855	216.2673	136.39812	27.98558	51.259285	131.12846	23.273705	0.14263405	0.19771072	15.879017	6.6299357	3.5045972	10.566478	4.3128719	2.240165	2.170089	38.418724	16.943277	7.2910194	6	0	0	2	6	47.512615	0	0	17.742489	108.45092	63.887829	13.566921	0.50349998	32.897186	17.204689	23.862217	25.385227	0	74.774727	0	88.215919	0	33.326015	7.8952198	23.862217	69.776344	25.385227	8.0001755	32.897186	88.215919	14.202898	33.326015	116	0.81495732	267.52658	347.58997	2.9679999	7.3940601	-160.12787	-974.87042	131.8932	-8.5890503	8.4447803	-5.8115501	67.747856	34.487221	-2.9407125	30.255213	0.000261845	-3.5466676	-0.24507168	3.2879274	0.49440864	-0.03769049	33.195927	7.0835619	-160.51381	-976.33313	65.008667	-8.7932596	8.2649803	-5.6287098	0.33246863	4431.9526	3.9554555	3.8801	-141.64262	-944.85938	81.895233	-8.6801205	8.6474199	-5.84936	501.25833	293.9343	207.32404	383.51514	117.7432	564.64777	398.47681	86.610252	166.17097	0.58639282	0.41360718	0.76510477	0.23489524	1.1264607	0.79495299	284.30573	1.1135277	0.003080704	4.0253639	1.6832711	0.22342417	254.39062
0	O=[N+]([O-])c1ccc2Cc3c(cccc3[N+](=O)[O-])c2c1	286	9	0.44444445	0.80000001	5	2.9456413	8.2107897	657	32	12	27	46.276245	1.713935	8	2	0.068965517	12	29	2	2	0.068965517	15	0	9.6986284	7.1712084	5.6166677	4.4391575	0	256.21698	19	0	13	0	0	0	2	4	0	0	21	13.568549	8.4138489	9.075387	6.0993195	0	0.51875818	5.3923173	104	1.748974	1.2423512	-1.2423512	0.22146915	0.20793588	56.205338	33.648384	0	0	0	13.399102	0	6.6256189	36.764713	0	0	0	67.862099	0	0.62116921	0.51864666	0.31636566	0.37883082	0.48135337	0.06246515	133.24405	111.25243	67.862099	81.2612	103.25282	13.399102	1.242	-1.2410001	1.242	-1.2410001	0.22141707	0.20789686	0.62116921	0.51864666	0.31636566	0.37883082	0.48135337	0.06246515	133.24405	111.25243	67.862099	81.2612	103.25282	13.399102	0.22141707	0.20789686	13.959184	5.4131112	2.4921579	9.4394751	3.5727739	1.613824	1.7750058	33.622345	11.257656	6.5442829	0	0	0	0	13	0	0	0	0	127.54969	81.2612	0	3.0741701	0	14.171232	0	101.87002	6.37115	18.868406	0	112.23026	0	5.513495	6.7992802	14.171232	0	101.87002	6.37115	11.884645	124.72751	0	0	91.639999	0.84789252	214.50525	302.181	3.8469999	1.6853861	-150.16139	-858.2442	62.68457	-9.8955898	9.8955898	-1.53856	64.784996	24.592777	-3.6702626	35.099155	0.007905669	-4.3953066	-0.3377468	4.4028993	0.33770156	1.0200038	38.769421	1.6319638	-150.44884	-852.30151	79.878937	-9.8164396	9.8164396	-1.68264	0.41722107	3111.8901	3.4850433	1.5989059	-136.86824	-835.19043	33.386822	-9.99018	9.99018	-1.58031	433.1022	214.31221	218.79001	268.2457	164.85652	266.17575	271.5184	4.4777994	5.3426371	0.49483055	0.50516945	0.6193589	0.38064113	0.61457956	0.62691528	243.17052	1.1612413	0.010300278	2.921597	1.741963	0.29651371	220.64062
0	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.Nc1cc(N)c(cc1C=Cc1ccccc1)C=Cc1ccccc1	286	14	0.71428573	2.5	4	3.3014569	9.7509832	2333	83	30	82	148.83113	1.8150138	26	14	0.16666667	30	84	8	16	0.19047619	46	0	28.178394	18.547005	15.163931	10.606836	0	770.62396	56	0	34	0	0	0	8	14	0	0	58	41.68914	22.225039	26.402571	15.164966	0	0.22831604	6.8579812	276	0.0000000109	5.3346443	-5.3346443	0.058802314	0.065495849	13.399102	158.49554	34.476051	0	37.565384	13.399102	26.798204	33.343967	171.56865	0	0	0	203.58629	28.837318	0.57006323	0.60617417	0.322153	0.42993674	0.39382586	0.10778373	411.28333	437.33624	232.42361	310.18631	284.13339	77.762688	5.3340001	-5.3330002	5.3340001	-5.3330002	0.058867641	0.065441594	0.57006323	0.60617417	0.322153	0.42993674	0.39382586	0.10778373	411.28333	437.33624	232.42361	310.18631	284.13339	77.762688	0.058867641	0.065441594	50.35672	25.059376	16.092045	34.697609	17.141079	10.951979	10.620615	97.20462	34.639381	18.880095	2	0	0	4	30	0	0	0	35.484978	349.17224	274.09973	27.133842	7.4253998	116.56483	42.513699	0	305.61005	12.7423	0	0	282.29095	70.572739	32.540836	20.21468	42.513699	50.770454	305.61005	23.229156	22.05398	348.08533	70.572739	0	367.42001	0.86366659	721.4696	892.2702	8.9099998	1.8609366	-469.64346	-4107.7393	103.56805	-7.7656102	7.7656102	-2.6147799	172.13824	29.568386	-36.699909	84.378189	0.14813064	-25.244263	4.6324964	10.754329	9.3221264	42.656708	121.0781	0							0.50728941	67819.047	9.3811178	1.844739	-425.78275	-4034.4009	15.47151	-8.1930103	8.1930103	-2.5774	1146.829	504.18399	642.64496	663.69855	483.13043	2689.3174	3427.2256	138.461	737.90826	0.4396331	0.56036687	0.57872492	0.42127505	2.3450031	2.9884367	746.46332	1.194679	0.017653864	9.3074789	1.9373664	1.2366647	645.04688
0	Clc1ccc(cc1)C(=O)C1=NN(c2ccccc2)C2C(=O)N(C(=O)C12)c1ccc(cc1)C(=O)O	286	15	0.46666667	0.875	8	3.5976784	9.9116096	3286	61	18	50	85.73188	1.7146375	16	6	0.11111111	18	54	5	6	0.11111111	31	0	18.215996	13.660254	10.68606	7.5027766	0	473.87198	34	0	25	1	0	0	3	5	0	0	38	23.982399	16.120592	16.363081	10.415816	0	0.34983629	6.2479277	188	1.3627722	2.7120414	-2.7120414	0.10738677	0.12075387	19.901762	66.414955	9.8455114	0	31.732224	27.65803	0	122.54904	66.346657	0	9.4210396	0	54.267685	7.7675405	0.70804477	0.62598985	0.14915739	0.29195523	0.37401015	0.14279783	294.47897	260.35196	62.035225	121.42548	155.55249	59.390255	2.714	-2.7119999	2.714	-2.7119999	0.10722181	0.12057522	0.70804477	0.62598985	0.14915739	0.29195523	0.37401015	0.14279783	294.47897	260.35196	62.035225	121.42548	155.55249	59.390255	0.10722181	0.12057522	25.641273	10.77551	4.96	18.596403	7.7332654	3.5334034	4.2297325	64.158691	25.703312	12.450584	6	0	0	2	19	50.121803	0	0	0	252.93729	69.164734	27.133842	3.6816001	6.1261058	26.70739	51.706402	25.385227	58.506378	16.663008	0	232.862	0	44.66214	12.56508	95.448868	16.663008	35.922127	10.353119	9.014102	229.36139	26.70739	39.148643	107.35	0.82316768	415.90445	575.66888	3.3970001	6.0516415	-260.70383	-2015.4846	21.87431	-8.9911203	8.9911203	-1.12518	143.26459	60.452526	-5.2616763	59.987331	0.93425775	-9.0092278	-0.76554233	6.5830321	1.1248708	16.072975	65.249008	4.7510939	-260.3931	-1998.506	-31.561119	-9.1097403	9.1097403	-1.08736	0.63545674	12062.53	5.0453196	5.3633409	-237.47327	-1972.6588	-30.65448	-8.9244204	8.9244204	-1.08232	715.71936	320.92502	394.79434	539.54279	176.17656	870.99048	1070.6823	73.869331	199.69179	0.44839504	0.55160499	0.75384688	0.24615313	1.2169441	1.4959526	442.79874	1.1639918	0.065199003	3.9450905	2.954711	1.0073432	407.10938
0	O=C(O)C1NC(C)C2Nc3ccccc3C2C1	286.5	8	0.5	1	4	2.743798	7.8978043	470	28	6	33	50.359291	1.5260391	16	3	0.085714288	6	35	1	3	0.085714288	28	0	9.6813707	7.8259091	6.0089703	4.4652143	0	232.28299	17	0	13	0	0	0	2	2	0	0	19	11.991199	8.5769854	8.1647034	5.3770099	0	0.56150466	5.2479277	94	1.7689952	1.4922904	-1.4922904	0.18546972	0.22119819	47.114559	24.472891	17.238026	0	10.324173	14.708499	0	41.912434	36.764713	0	0	0	13.703812	7.9044313	0.78219789	0.46830919	0.10090542	0.21780211	0.53169078	0.1168967	167.50262	100.28539	21.608244	46.640915	113.85815	25.032671	1.493	-1.492	1.493	-1.492	0.18553248	0.22117962	0.78219789	0.46830919	0.10090542	0.21780211	0.53169078	0.1168967	167.50262	100.28539	21.608244	46.640915	113.85815	25.032671	0.18553248	0.22117962	12.055402	4.5918369	2.0618014	9.8168802	3.6874933	1.6374371	2.1293929	37.352688	19.769312	6.4239259	3	0	0	4	11	0	0	0	5.6825762	132.96666	21.408051	32.816418	1.3993	18.01075	25.756214	35.808121	25.385227	3.185575	0	4.4107962	70.572739	18.868406	36.082764	6.5232201	23.862217	0	43.395977	19.542276	20.767498	89.441139	7.7454643	33.326015	61.360001	0.73891395	214.14354	314.3573	1.224	4.4521866	-127.45174	-805.21527	-39.245529	-8.2973204	8.2973204	0.42827001	54.442055	27.629971	1.7455466	29.216953	0.24295886	-4.8507652	0.54895014	3.8237634	0.6272738	-7.0205402	27.471407	4.4760542	-127.79518	-799.88879	-39.364689	-8.4273996	8.4273996	0.16936	0.73470855	2278.0051	3.1316171	4.392468	-117.03189	-787.75592	-53.100529	-8.19734	8.19734	0.31900001	433.02637	276.04715	156.97922	334.12848	98.897888	412.1384	234.213	119.06793	177.9254	0.63748348	0.36251652	0.77161229	0.22838768	0.9517628	0.54087466	252.97246	1.0029085	0.059338074	2.6323121	1.8834203	0.64121562	231.60938
0	s1c2sc(c(NC(=O)c3ccccc3)c2c(NC(=O)c2ccccc2)c1C(=O)OCC)C(=O)OCC	287	14	0.5	1	7	3.5532868	10.104801	3831	58	20	58	99.934196	1.7230034	22	14	0.22950819	21	61	4	14	0.22950819	36	0	21.086697	15.187716	12.737165	7.4855809	0	522.60199	36	0	26	0	0	0	2	6	0	2	39	25.656126	17.413485	17.439091	10.047207	0	0.3281796	6.2854023	186	1.5648299	3.0862308	-3.0862308	0.092325613	0.10423649	40.587139	103.01709	0	56.759262	0	55.316059	0	86.514969	73.529427	6.1606631	0	0	54.267685	5.2812943	0.76141042	0.46892041	0.12369095	0.23858958	0.53107959	0.11489863	366.56854	225.75403	59.548977	114.86504	255.67955	55.316059	3.0869999	-3.0840001	3.0869999	-3.0840001	0.09232264	0.10440986	0.76141042	0.46892041	0.12369095	0.23858958	0.53107959	0.11489863	366.56854	225.75403	59.548977	114.86504	255.67955	55.316059	0.09232264	0.10440986	28.994083	13.875172	6.9663987	22.548487	10.708371	5.3476477	6.7071543	73.241447	37.594555	14.177052	4	0	0	2	22	54.267685	0	0	11.365152	321.69553	73.722672	0	5.8207998	0	62.029995	21.999775	41.852516	104.53682	0	0	179.00481	0	134.7209	14.04054	117.44864	0	0	9.0879526	44.10796	176.43184	67.861015	129.20741	110.8	0.81183022	481.43359	643.73315	5.0739999	4.5300388	-275.61465	-2372.6895	-128.88879	-8.0405102	8.0405102	-1.02578	107.09365	28.022186	-9.4297237	55.822872	0.29821044	0.15101083	-0.65593737	7.9059186	7.5687394	15.700397	65.252594	2.9692135	-279.20203	-2349.845	-133.69659	-9.1272697	9.1272697	-1.20719	0.84387881	10941.105	4.5755687	5.1440544	-254.82527	-2329.7871	-119.50259	-8.5043697	8.5043697	-1.40971	768.28845	519.41449	248.87395	682.23596	86.052505	1603.4326	767.52728	270.54056	835.90533	0.67606705	0.32393295	0.88799453	0.11200546	2.087019	0.99900925	501.16257	1.1261457	0.034210511	4.0772953	3.3786628	0.75413996	464.0625
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1	287	9	0.44444445	0.80000001	5	2.8418901	8.2306538	631	33	6	30	51.537479	1.717916	11	3	0.09375	6	32	4	3	0.09375	22	0	10.174645	7.5165076	5.7579527	3.534457	0	257.24899	19	0	13	0	0	0	3	3	0	0	21	13.568549	8.5769854	9.0922241	4.7996597	0	0.51875818	5.3923173	104	1.8046161	1.8361262	-1.8361262	0.14322716	0.19516884	46.774158	49.829018	0	8.6190128	23.273705	12.949531	0	12.254904	36.764713	0	9.4210396	3.8753545	27.133842	7.7675405	0.68574923	0.40734202	0.16247497	0.31425077	0.59265798	0.15177578	163.66284	97.217392	38.776737	74.999969	141.44542	36.223236	1.8380001	-1.835	1.8380001	-1.835	0.14309032	0.19509538	0.68574923	0.40734202	0.16247497	0.31425077	0.59265798	0.15177578	163.66284	97.217392	38.776737	74.999969	141.44542	36.223236	0.14309032	0.19509538	13.959184	5.4131112	2.3801653	9.6702757	3.6659784	1.5835181	1.8658433	35.920723	16.581278	6.7219977	4	0	0	2	8	36.554882	0	0	9.4210396	117.35902	47.756683	13.566921	0.80800003	21.012543	13.274315	47.724434	25.385227	3.185575	52.74577	0	75.816162	18.868406	2.7567475	6.9595499	47.724434	16.663008	46.39777	6.37115	8.0001755	89.441139	13.274315	32.897186	82	0.80417943	238.66281	319.89005	0.847	7.4937611	-147.24852	-898.36395	-11.87154	-8.9508801	8.9508801	-1.04347	59.593605	12.882875	-1.9733086	32.119659	0.010020747	-6.5750632	0.53775889	3.0366921	0.48458681	11.006598	34.092968	6.7451053	-147.62419	-893.68274	-43.496529	-9.0095901	9.0095901	-1.0793101	0.95560086	2707.9861	3.2444894	7.3238068	-133.39323	-874.47943	-42.03088	-8.8625698	8.8625698	-1.1033	450.90555	286.22757	164.67796	319.37286	131.53267	526.08624	302.18408	121.5496	223.90219	0.63478386	0.36521611	0.70829219	0.29170784	1.1667328	0.67017156	254.56065	1.1127288	0.046174522	3.0139213	1.7975502	0.64763916	231.1875
0	O=[N+]([O-])c1ccc2c([N+]([O-])=C(c3cccc(c3)C3=[N+]([O-])c4cc([N+](=O)[O-])ccc4C3=O)C2=O)c1	287	16	0.5	1	8	3.7240598	9.8809452	3437	65	18	44	76.888214	1.7474594	10	4	0.083333336	18	48	6	4	0.083333336	24	0	16.828344	11.773502	9.6427689	6.7974348	0	458.34198	34	0	22	0	0	0	4	8	0	0	38	24.308672	13.999271	16.184448	9.5656462	0	0.34983629	6.2479277	192	1.2826316	3.3761454	-3.3761454	0.082179405	0.16268021	24.509808	79.636818	4.4170794	0	13.399102	43.715244	0	61.274521	12.254904	0	0	0	94.995941	33.931049	0.49463755	0.54995233	0.3502171	0.50536245	0.45004764	0.15514535	182.09312	202.45641	128.92699	186.04134	165.67805	57.114346	3.3789999	-3.375	3.3789999	-3.375	0.081976913	0.16266666	0.49463755	0.54995233	0.3502171	0.50536245	0.45004764	0.15514535	182.09312	202.45641	128.92699	186.04134	165.67805	57.114346	0.081976913	0.16266666	25.641273	10.045184	4.4988661	17.082014	6.6023612	2.9289806	3.3171067	56.20393	18.596069	11.09272	4	0	0	0	16	61.064888	0	0	0	174.97517	124.97644	0	3.1578	0	39.153122	0	155.5423	60.466732	0	0	176.43184	0	11.02699	11.60886	69.988838	0	155.5423	12.7423	11.02699	176.43184	16.888718	0	183.28	0.8903178	368.13446	514.80719	4.099	4.1664815	-274.51321	-1971.8522	133.33839	-9.0826197	9.0826197	-2.4518499	112.93909	51.06424	-17.467983	48.287743	0.036326513	-18.281845	0.79156452	5.1011934	0.82762027	7.6580315	65.755722	5.1007814	-275.07928	-1949.8785	130.93022	-9.1616001	9.1616001	-2.44576	2.2993369	13139.399	5.3541799	3.9163625	-249.2007	-1928.0907	49.55352	-9.1144199	9.1144199	-2.44066	656.94543	308.86798	348.07742	329.36136	327.58408	1043.6649	1174.7614	39.20945	131.09642	0.47015777	0.52984226	0.50135267	0.4986473	1.5886631	1.7882175	399.6842	1.2459178	0.028073482	4.8328753	2.0766838	0.80975515	367.875
0	S1c2ccccc2N2C1=C(C#N)c1cc([nH0]c(C)c1C2=O)C	287	9	0.44444445	0.80000001	5	2.877084	8.6730413	891	43	12	33	54.169502	1.6415001	11	3	0.083333336	12	36	2	3	0.083333336	21	1	12.861385	9.8867512	7.6752105	4.9047008	0	305.36099	22	0	17	0	0	0	3	1	0	1	25	15.430357	11.438793	10.613392	6.6959419	0	0.47938794	5.643856	126	1.6777561	1.3282393	-1.3282393	0.20036468	0.20214619	38.685009	39.143112	28.975119	0	0	12.949531	0	74.260063	44.270424	0	17.742489	0	19.249496	0	0.8830297	0.56497079	0.069928177	0.1169703	0.43502921	0.04704212	243.07622	155.52248	19.249496	32.199028	119.75277	12.949531	1.325	-1.329	1.325	-1.329	0.20075472	0.20165537	0.8830297	0.56497079	0.069928177	0.1169703	0.43502921	0.04704212	243.07622	155.52248	19.249496	32.199028	119.75277	12.949531	0.20075472	0.20165537	15.5232	5.8171744	2.3391812	10.746425	3.950042	1.5661919	1.9294922	44.256721	19.223276	8.6277361	3	0	0	0	13	36.991985	0	0	0	188.72972	41.723797	0	3.4287241	3.1243138	22.044313	0	47.661102	35.746861	2.6726406	0	91.401497	0	101.62832	8.5353498	23.862217	47.844887	4.6750479	29.608297	5.9423227	88.215919	5.2587838	98.871574	56.990002	0.78274614	275.27524	390.11499	2.8640001	2.968699	-150.10858	-1021.1736	84.879753	-8.4753103	8.4753103	-1.15262	66.497902	13.631635	-2.1765893	46.785355	0.000260084	-2.2771802	0.63710415	5.0897117	0.076557726	0.353836	48.961945	2.8203311	-151.75174	-1016.5997	59.109638	-8.7841997	8.7841997	-1.27845	0.12924391	3595.5767	3.4314485	2.7738843	-136.52061	-992.74323	71.82164	-8.7118597	8.7118597	-1.44884	509.90424	276.04297	233.86127	480.24588	29.65835	365.75696	310.80164	42.181717	54.955326	0.5413624	0.45863762	0.94183546	0.058164548	0.71730518	0.60952938	296.74402	1.0723239	0.007785112	3.5328929	1.9371884	0.31171873	284.76562
0	O=C1C(=C)C2CC(O)C3C45COCC(C)(CCC4)C5CC(OC)C13C2O	287.70001	8	0.5	1	4	2.7454841	9.1925697	1232	67	0	56	74.156853	1.3242295	30	5	0.083333336	0	60	2	6	0.1	58	0	15.740128	13.620955	10.029976	8.0881529	0	362.466	26	0	21	0	0	0	0	5	0	0	30	18.482763	14.068549	12.326022	8.4786167	0	0.43230852	5.9068904	162	1.7202615	2.1939697	-2.1939697	0.095644884	0.17841659	93.243835	95.802002	0	8.458519	20.648346	0	0	37.013794	49.750259	0	0	0	13.566921	20.542593	0.83848488	0.35653156	0.10061024	0.16151509	0.64346844	0.060904853	284.2684	120.87357	34.109512	54.757858	218.15271	20.648346	2.197	-2.1949999	2.197	-2.1949999	0.095584892	0.17813212	0.83848488	0.35653156	0.10061024	0.16151509	0.64346844	0.060904853	284.2684	120.87357	34.109512	54.757858	218.15271	20.648346	0.095584892	0.17813212	18.055555	5.5363321	1.8775511	16.884064	5.1626902	1.7473483	3.3525844	60.973789	37.586208	9.5103626	5	0	0	2	20	18.574432	0	0	0	251.84447	8.458519	27.133842	1.7113	50.770454	5.6876111	65.267937	41.852516	13.232388	38.569443	0	0	94.342026	65.426811	9.43046	45.861992	50.770454	13.232388	22.591522	0	94.342026	47.540127	100.81068	75.989998	0.7381106	339.02628	491.07272	0.852	1.4386696	-203.8188	-1836.0238	-100.35883	-9.6300898	9.6300898	0.29214001	233.28221	103.29663	-0.30889058	73.795876	0.30913344	-8.600234	-0.64079618	25.796988	3.1374843	31.178749	74.013893	1.207875	-204.45906	-1803.1329	-36.783989	-10.14874	10.14874	0.23513	0.36465058	3746.5562	3.2150111	2.292623	-191.45796	-1808.2888	-94.238419	-9.8455296	9.8455296	0.26750001	545.98755	417.95761	128.02995	463.30695	82.68058	918.25287	281.02573	289.92764	637.22711	0.76550758	0.23449244	0.84856689	0.1514331	1.6818202	0.5147109	357.37256	1.0568002	0.28304687	2.6775768	1.9141623	1.4245285	342.98438
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1ccccc1C	288	13	0.46153846	0.85714287	7	3.4334567	9.3374109	1976	50	12	46	74.031647	1.6093836	18	6	0.12244898	12	49	5	7	0.14285715	32	0	15.35429	12.196153	8.7055464	5.9433756	0	374.39999	28	0	21	0	0	0	4	3	0	0	31	19.836134	14.137464	13.486071	8.2852583	0	0.39893496	5.9541965	152	1.4644015	2.3814273	-2.3814273	0.11543802	0.15047444	57.739098	57.963623	15.318564	8.6190128	10.324173	25.899061	0	62.211941	73.529427	0	9.4210396	3.8753545	27.270733	7.7675405	0.79125142	0.51140815	0.10811156	0.20874855	0.48859185	0.10063699	284.8027	184.07603	38.913628	75.136864	175.86353	36.223236	2.381	-2.3789999	2.381	-2.3789999	0.11549769	0.1504834	0.79125142	0.51140815	0.10811156	0.20874855	0.48859185	0.10063699	284.8027	184.07603	38.913628	75.136864	175.86353	36.223236	0.11549769	0.1504834	21.240376	9.0133333	4.1259766	14.708885	6.1494427	2.7852483	3.2304089	55.768272	24.893726	10.406906	4	0	0	3	15	36.554882	0	0	15.103616	218.90953	54.456234	13.566921	2.7223201	21.012543	31.285065	47.724434	25.385227	6.37115	55.931343	0	163.60326	0	38.839512	10.78632	47.724434	16.663008	46.39777	12.7423	28.767673	158.35983	13.274315	66.223206	94.029999	0.75772953	359.93958	494.1077	2.46	6.5907106	-204.78387	-1558.1135	32.07584	-8.1927605	8.1927605	-0.92298001	106.71165	28.972528	0.010366111	57.194225	0.022376304	-9.690752	0.60481602	5.3554626	0.76161188	14.562243	57.183857	6.5342946	-205.2054	-1545.8501	3.9990301	-8.3660898	8.3660898	-0.96829998	0.95342666	6336.7827	4.1140208	6.8878226	-186.18028	-1523.639	-3.82882	-8.0775299	8.0775299	-0.96849	616.7428	365.24936	251.49347	508.61649	108.12634	869.65869	598.30298	113.75588	271.35574	0.59222311	0.40777689	0.82468164	0.17531836	1.4100832	0.97010124	379.17886	1.0744148	0.1146426	3.8817396	2.122541	1.3143148	348.46875
0	O=C1Oc2ccccc2c2[nH0]c(N)c(C#N)cc12	288.5	9	0.44444445	0.80000001	5	2.8030853	8.0679693	546	32	12	25	41.584316	1.6633726	7	2	0.074074075	12	27	1	2	0.074074075	13	1	9.175025	6.8867512	5.2265687	3.6547005	0	237.218	18	0	13	0	0	0	3	2	0	0	20	12.698306	8.2840929	8.7027082	5.2079082	0	0.53921634	5.321928	98	1.7939798	1.4690336	-1.4690336	0.20483281	0.19449811	2.2085397	40.902081	48.728096	0	0	0	14.708499	24.509808	36.764713	0	17.742489	5.6825762	22.721796	0	0.79850841	0.50204277	0.1327502	0.20149158	0.49795726	0.068741396	170.85573	107.42138	28.404373	43.112873	106.54721	14.708499	1.4680001	-1.469	1.4680001	-1.469	0.20504087	0.19469027	0.79850841	0.50204277	0.1327502	0.20149158	0.49795726	0.068741396	170.85573	107.42138	28.404373	43.112873	106.54721	14.708499	0.20504087	0.19469027	13.005	5.1747918	2.2843544	8.0649967	3.1082535	1.3398192	1.3926697	32.45155	11.846449	6.4488549	3	0	0	1	9	36.991985	0	0	17.742489	105.9676	43.56089	0	1.7350841	43.897076	24.530994	0	47.661102	30.233366	0	0	94.158241	0	7.5713482	6.3758898	23.862217	58.844772	0	28.216324	8.2702427	121.11311	7.7454643	0	89	0.79806083	213.9686	297.24301	1.646	5.6095157	-130.99054	-749.88171	25.30365	-9.3623896	9.3623896	-1.29027	63.454597	20.82111	-2.0156078	35.720188	0.000149733	-2.7863309	0.031095495	3.1114752	0.47237906	3.7705803	37.735794	5.1532011	-131.17809	-748.05371	5.9298	-9.36728	9.36728	-1.4860801	0.61064041	2295.0222	3.1104243	5.0460377	-117.97202	-729.46161	12.39286	-9.3948097	9.3948097	-1.50056	426.08319	233.04868	193.03453	347.85303	78.230171	342.11545	283.56772	40.014133	58.547714	0.54695576	0.45304424	0.81639695	0.18360303	0.80293107	0.66552198	233.2944	1.0730811	0.00000133	2.9482791	1.745527	0.003405835	221.0625
0	Brc1ccc(OC)c2c1CC2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	288.5	12	0.5	1	6	3.4510314	8.988349	1588	40	12	36	69.850555	1.9402932	11	6	0.15789473	12	38	3	7	0.18421052	23	0	14.440701	8.5938578	7.8249011	4.3558245	0	407.17999	25	1	15	0	0	0	4	5	0	0	27	18.137465	9.8614426	11.917923	5.932653	0	0.42433795	5.7548876	132	1.5453538	1.9255327	-1.9255327	0.1541376	0.18034354	58.945393	69.592133	6.6995511	8.6190128	0	13.399102	0	82.598099	0	0	13.296394	0	67.862099	2.503756	0.74107903	0.51391768	0.21750379	0.25892097	0.48608235	0.041417181	239.75058	166.26035	70.365852	83.764954	157.25519	13.399102	1.925	-1.923	1.925	-1.923	0.15428571	0.18044722	0.74107903	0.51391768	0.21750379	0.25892097	0.48608235	0.041417181	239.75058	166.26035	70.365852	83.764954	157.25519	13.399102	0.15428571	0.18044722	19.753086	8.3471403	4.1352797	15.766823	6.5959759	3.2431521	4.1599035	45.194721	18.403276	8.9596863	1	0	0	1	13	9.4210396	0	0	9.4210396	188.8596	105.62257	0	3.7196701	10.999887	34.816208	0	101.87002	6.37115	70.915283	0	91.271027	0	59.467766	9.5032501	14.171232	27.662895	101.87002	11.614578	29.213575	107.08433	2.7567475	81.337959	125.26	0.97970414	323.51553	415.61526	4.2919998	9.1885147	-210.092	-1325.5475	112.39381	-9.1861496	9.1861496	-1.63936	95.285378	41.571232	-8.8617945	46.168163	0.001502289	-9.578989	-1.7872765	5.8073645	2.3078802	3.5243921	55.029957	8.5416975	-210.3084	-1320.8297	106.29562	-9.4390602	9.4390602	-1.63116	1.372002	8974.5039	4.6947451	8.6538477	-191.1577	-1295.1588	79.117599	-9.2130499	9.2130499	-1.6684	584.29456	288.54739	295.74719	419.32541	164.96918	555.45374	568.72186	7.1997986	13.268118	0.49383891	0.50616109	0.71766096	0.28233907	0.9506399	0.97334778	343.36395	1.3007647	0.005918454	3.9403822	2.0691741	0.30313948	313.03125
0	O=C1CC(C)(C)CC=2Nc3ccc4ccccc4c3C(c3ccc(OC)cc3)C1=2	289	11	0.45454547	0.83333331	6	3.2270846	9.4727077	1950	55	16	54	70.456085	1.3047423	25	5	0.086206898	17	58	2	5	0.086206898	39	0	17.081564	15.765066	10.156137	8.8396397	0	383.491	29	0	26	0	0	0	1	2	0	0	33	20.172998	17.758783	13.965458	11.456256	0	0.39679351	6.044394	166	1.4680785	1.6275346	-1.6275346	0.099435538	0.21376638	96.225861	63.908539	8.6190128	8.458519	0	0	0	54.300182	123.27969	0	0	0	13.703812	2.503756	0.95631373	0.52233899	0.043686241	0.043686241	0.47766101	0	354.79181	193.78743	16.207567	16.207567	177.21193	0	1.63	-1.625	1.63	-1.625	0.099386506	0.21415384	0.95631373	0.52233899	0.043686241	0.043686241	0.47766101	0	354.79181	193.78743	16.207567	16.207567	177.21193	0	0.099386506	0.21415384	20.877869	8.1647997	3.8628571	15.567398	6.019547	2.8242221	3.231334	65.133827	30.864176	11.556224	1	0	0	1	22	13.566921	0	0	5.6825762	297.4285	32.819897	0	6.0489998	10.999887	23.698362	23.862217	0	6.37115	41.326191	4.4107962	181.57777	37.736813	74.652206	11.74557	23.862217	10.999887	0	21.967697	25.913427	214.16866	5.6876111	102.0359	38.330002	0.69149023	370.99936	554.5863	5.6020002	3.6768637	-196.00194	-1691.5397	0.52993	-8.0824499	8.0824499	-0.36269999	96.765137	13.863446	-1.0837274	70.436935	0.067841329	-3.2293766	0.27637437	10.084872	0.27145123	2.0356638	71.52066	3.2582114	-196.34113	-1671.2971	10.34894	-8.1737499	8.1737499	-0.47751001	0.37269515	5808.603	3.8918695	2.988622	-182.77216	-1665.4017	-11.7417	-8.2490702	8.2490702	-0.50446999	638.57324	429.96771	208.6055	607.23114	31.342058	700.84735	338.98395	221.3622	361.86343	0.6733256	0.32667437	0.95091861	0.049081385	1.0975208	0.53084588	410.25549	0.99345976	0.15999871	3.3320067	2.6108291	1.3327973	386.01562
0	O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NNC(=O)c1[nH0]cccc1)C	289	14	0.5	1	7	3.5515983	9.5335169	2446	52	18	48	76.22274	1.5879737	18	7	0.13725491	18	51	4	8	0.15686275	29	0	16.110905	13.005553	9.2584038	6.7767091	0	398.422	30	0	23	0	0	0	4	3	0	0	33	21.087212	15.38854	14.575387	9.6185913	0	0.37824166	6.044394	158	1.4354911	2.4489679	-2.4489679	0.11846568	0.14632882	31.750612	86.215729	6.6995511	8.6190128	10.324173	25.899061	0	80.022194	85.784325	0	9.4210396	3.8753545	32.816418	7.7675405	0.79269379	0.56446475	0.11423402	0.20730622	0.43553522	0.093072198	308.51248	219.68687	44.459312	80.682549	169.50815	36.223236	2.448	-2.45	2.448	-2.45	0.11846405	0.14612246	0.79269379	0.56446475	0.11423402	0.20730622	0.43553522	0.093072198	308.51248	219.68687	44.459312	80.682549	169.50815	36.223236	0.11846405	0.14612246	23.168043	10.744802	5.1679688	15.440465	7.0516086	3.354784	3.6293371	59.288273	25.553726	11.316574	5	0	0	2	16	42.237457	0	0	9.4210396	243.82697	61.155785	13.566921	3.8348999	21.012543	30.059845	23.862217	25.385227	29.804539	19.848583	0	234.17599	0	38.839512	11.4391	47.724434	33.448536	46.39777	9.1278973	10.756924	228.93257	13.274315	33.326015	94.889999	0.75141472	389.19501	530.22913	3.408	10.371758	-215.86275	-1702.0693	54.391411	-8.9129696	8.9129696	-1.07042	128.26256	11.899728	4.5357976	74.088089	0.2010491	-10.085026	2.7656424	6.5420103	1.4360495	32.766048	69.552292	9.7656841	-216.26959	-1691.8584	19.65049	-9.0338697	9.0338697	-1.0615799	1.4709705	7012.3335	4.1952672	10.398233	-196.41757	-1664.3938	23.961849	-8.7691202	8.7691202	-1.16671	670.74188	378.60077	292.14111	558.69025	112.05167	926.81464	715.74573	86.459633	211.06891	0.56445074	0.43554926	0.83294368	0.16705631	1.3817754	1.0670956	407.33597	1.0683345	0.25429422	3.6660771	2.0116155	1.8487144	372.9375
0	S1C=C(SC1=C1C(=O)NN(c2ccccc2)C1=O)c1ccccc1	289	13	0.46153846	0.85714287	7	3.4064715	8.862999	1371	37	12	36	62.039101	1.7233083	12	2	0.051282052	12	39	4	3	0.07692308	23	0	14.064053	9.850853	8.9833355	5.1100426	1	352.43799	24	0	18	0	0	0	2	2	0	2	27	16.518297	11.819627	11.737184	7.3745747	0	0.44886449	5.7548876	130	1.3711766	1.7347852	-1.7347852	0.16388327	0.15309764	4.1846013	59.779461	2.2085397	8.6190128	0	25.899061	0	40.949314	137.56047	0	0	0	31.009195	0	0.81654906	0.67541087	0.099962063	0.18345095	0.3245891	0.083488896	253.30139	209.51898	31.009195	56.908257	100.69067	25.899061	1.735	-1.7359999	1.735	-1.7359999	0.16368876	0.15322581	0.81654906	0.67541087	0.099962063	0.18345095	0.3245891	0.083488896	253.30139	209.51898	31.009195	56.908257	100.69067	25.899061	0.16368876	0.15322581	17.415638	7.7091413	3.6183696	13.916854	6.0963149	2.8398983	3.5350635	49.285515	20.914484	9.7823105	2	0	0	1	17	27.133842	0	0	9.4210396	230.15308	32.598614	0	3.2986	20.89002	10.517568	47.724434	0	3.185575	3.185575	0	193.99092	0	67.195831	9.8699703	47.724434	0	20.89002	6.37115	4.3074813	192.44019	10.517568	64.439079	49.41	0.81710595	310.20966	431.32471	4.2690001	4.178247	-169.53598	-1132.7537	83.35495	-8.5042801	8.5042801	-1.26448	76.215111	21.245895	0.006789992	43.072968	0.00362439	-5.2083693	-0.3770723	4.8071761	0.26427892	7.4625192	43.066177	3.4494355	-172.76047	-1131.9015	49.91647	-8.7346401	8.7346401	-1.3598599	0.086287238	6840.084	4.4054408	2.2533355	-156.03313	-1101.1217	67.435364	-8.8823795	8.8823795	-1.4248101	571.4884	273.2139	298.27448	489.61234	81.87603	474.02612	517.80444	25.060549	43.778328	0.47807431	0.52192569	0.85673195	0.14326805	0.82945895	0.90606302	335.88303	1.1183516	0.017605104	5.0378027	1.4030646	0.66843694	315.14062
0	O=C1NN(c2ccccc2)C(=O)C1=C(C#N)C#N	289	9	0.44444445	0.80000001	5	2.9250205	8.05795	587	28	6	24	41.509773	1.729574	6	3	0.12	6	25	3	4	0.16	14	2	9.0448885	6.3867512	4.9369659	3.1606836	1	238.20599	18	0	12	0	0	0	4	2	0	0	19	13.120955	7.8364987	8.68507	4.6329932	0	0.52150291	5.2479277	90	2.0387678	1.6359704	-1.6359704	0.17399742	0.16233945	0	28.026482	45.01609	8.6190128	0	25.899061	0	24.509808	36.764713	0	35.484978	0	31.009195	0	0.75817609	0.54293567	0.13176936	0.2418239	0.45706433	0.11005454	178.42108	127.76869	31.009195	56.908257	107.56065	25.899061	1.637	-1.636	1.637	-1.636	0.17409897	0.16259168	0.75817609	0.54293567	0.13176936	0.2418239	0.45706433	0.11005454	178.42108	127.76869	31.009195	56.908257	107.56065	25.899061	0.17409897	0.16259168	14.409972	6.43787	2.9629629	8.8458281	3.8249466	1.7180123	1.8797123	31.124758	11.115242	6.3125978	4	0	0	1	9	62.61882	0	0	9.4210396	124.05856	32.598614	0	0.40816799	20.89002	10.517568	47.724434	95.322205	0	6.37115	0	88.215919	0	2.7567475	6.03227	47.724434	62.118713	20.89002	39.574642	2.7567475	88.215919	10.517568	0	96.989998	0.8119238	235.32935	293.38467	0.027000001	3.6625309	-133.66763	-739.82336	111.95735	-9.3080597	9.3080597	-2.3541	45.195972	18.846989	-4.2883177	21.966166	0.000272743	-7.2897043	0.40406066	2.4270535	0.30216369	1.5514315	26.254482	3.3002608	-133.88077	-739.35126	78.993629	-9.4318399	9.4318399	-2.3147199	0.69966549	2567.4873	3.2830524	4.1067109	-119.07567	-716.46643	85.467888	-9.3871698	9.3871698	-2.38904	429.43988	202.12111	227.31877	350.54764	78.892258	330.87225	371.89352	25.197664	41.021259	0.47066218	0.52933782	0.81629032	0.18370967	0.77047396	0.86599666	236.7191	1.0879315	0.00000322	3.1248095	1.5660368	0.00561053	218.95312
0	S1CN(C[nH0]2c1[nH0][nH0]c2c1c[nH0]ccc1)C(C)C	289	9	0.44444445	0.80000001	5	2.9428592	8.0476179	587	27	11	33	53.232456	1.6131047	15	4	0.11428571	11	35	0	4	0.11428571	24	0	11.261778	7.8009648	6.9448223	2.6487174	0	261.353	18	0	12	0	0	0	5	0	0	1	20	12.53517	8.552042	8.7540197	3.3045304	0	0.53921634	5.321928	96	1.657818	1.33456	-1.33456	0.14546958	0.21606231	68.704033	66.974808	0	24.357187	0	0	0	62.005161	19.760618	18.842079	0	0	5.6825762	0	0.97866315	0.39909828	0.021336881	0.021336881	0.60090172	0	260.64389	106.29044	5.6825762	5.6825762	160.03603	0	1.332	-1.335	1.332	-1.335	0.14564565	0.21573034	0.97866315	0.39909828	0.021336881	0.021336881	0.60090172	0	260.64389	106.29044	5.6825762	5.6825762	160.03603	0	0.14564565	0.21573034	13.005	5.5510206	2.6592798	10.700991	4.5113797	2.1414859	2.682013	39.521896	25.278105	7.2502131	4	0	0	0	11	24.524654	0	0	0	206.7677	24.357187	0	2.1096001	0	55.134953	3.9819686	16.804737	0	0.69307917	0	75.228577	0	116.88232	7.1157999	0	55.134953	0.69307917	3.9819686	5.513495	87.72583	16.804737	98.871574	46.84	0.77030087	266.32648	339.2869	2.2349999	6.6760921	-128.7538	-844.76862	128.22699	-8.4104795	8.4104795	-0.52130002	37.218113	7.7957544	-0.81910384	28.974276	0.016906977	0.24474357	0.68078715	2.6461873	0.11356609	-2.8957989	29.793381	6.2028661	-130.54068	-842.84229	75.908401	-9.1253099	9.1253099	-0.65364999	0.58158714	2728.2024	3.2309077	7.1456428	-114.85595	-818.91199	90.577187	-8.8912697	8.8912697	-0.73527998	470.55981	286.39081	184.16901	450.31171	20.248106	381.47256	245.86563	102.2218	135.60693	0.60861725	0.39138278	0.95697016	0.043029822	0.81067812	0.52249599	273.20605	1.0589802	0.11837714	3.0496788	1.5610741	1.0492718	246.79688
0	Clc1ccc2oc3[c+]cc(C)c4cc(oc4c3c2c1)C.[Cl+3]([O-])([O-])([O-])[O-]	289.5	8	0.875	7	1	2.799299	8.4486275	714	37	17	37	62.733582	1.6955022	12	2	0.051282052	20	39	0	2	0.051282052	19	0	14.681378	9.9641018	8.7111511	5.4760675	0	383.18298	25	0	17	2	0	0	0	6	0	0	27	18.353006	11.438793	11.63103	7.4206867	0	0.42433795	5.7548876	136	0.0000000151	2.1048124	-2.1048124	0.16154411	0.218107	36.737682	17.061544	35.64587	20.713423	0	0	12.723906	86.514969	29.581947	14.74075	0	64.77565	0	5.0075121	0.74495751	0.62015086	0.21571086	0.25504246	0.37984911	0.039331615	240.99619	200.62083	69.783165	82.507072	122.88242	12.723906	2.1059999	-2.105	2.1059999	-2.105	0.1614435	0.21805225	0.74495751	0.62015086	0.21571086	0.25504246	0.37984911	0.039331615	240.99619	200.62083	69.783165	82.507072	122.88242	12.723906	0.1614435	0.21805225	19.753086	7.5526471	4.6464	16.865473	6.4037795	3.9190891	4.3201108	47.093517	22.882484	9.1602974	4	0	2	0	14	64.77565	0	30.549246	0	195.53598	38.841591	0	5.4346399	0	0	100.00406	0	8.6343956	19.014692	0	131.58723	0	105.80067	8.5468998	119.01875	0	0	8.6343956	25.72813	105.85911	0	105.80067	94.559998	0.90134209	323.50327	425.12491	6.8720002	33.160027	-216.3656	-1366.7104	304.33548	-9.6533899	9.6533899	-3.8060501	45.139103	21.738626	-6.5831666	20.816055	0.004049761	-88.240196	-2.1792839	4.7230124	19.540146	0.036642935	27.399223	38.166363	-215.12083	-1334.1377	348.55606	-8.9186296	8.9186296	-4.2747102	9.1532555	7690.666	4.4800086	34.470757	-198.8521	-1353.624	-7.36273	-9.7321301	9.7321301	-4.01264	593.75928	270.45114	323.30817	413.59631	180.16299	569.57007	680.56366	52.857025	110.99359	0.45548952	0.54451048	0.69657236	0.30342767	0.95926094	1.1461946	357.36401	1.2046229	0.010637837	3.957207	2.1849048	0.4081459	318.09375
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1cccc(O)c1	290	12	0.5	1	6	3.3302963	9.2412949	1733	48	12	42	68.680527	1.6352506	15	5	0.11111111	12	45	5	6	0.13333334	28	0	14.301503	11.196153	8.1731701	5.7260675	0	361.35699	27	0	20	0	0	0	3	4	0	0	30	19.129028	13.137464	12.969234	8.0993195	0	0.41024774	5.9068904	148	1.5119249	2.4132288	-2.4132288	0.11353424	0.14910068	38.243385	66.422142	6.6995511	8.6190128	20.648346	25.899061	0	51.228157	61.274521	0	9.4210396	3.8753545	27.133842	15.535081	0.72211397	0.50289029	0.13893835	0.27788603	0.49710971	0.1389477	241.90781	168.46799	46.544277	93.091682	166.53149	46.547409	2.411	-2.4130001	2.411	-2.4130001	0.11364579	0.14919187	0.72211397	0.50289029	0.13893835	0.27788603	0.49710971	0.1389477	241.90781	168.46799	46.544277	93.091682	166.53149	46.547409	0.11364579	0.14919187	20.280001	8.3935947	3.8959417	13.836246	5.6348677	2.5841334	2.8876081	51.709896	20.954105	9.7777328	5	0	0	3	14	36.554882	0	0	9.4210396	185.01007	56.215202	27.133842	2.2070999	46.39777	13.274315	47.724434	25.385227	6.37115	55.931343	0	146.3889	17.643185	8.0001755	10.10623	47.724434	42.048233	46.39777	17.985727	8.0001755	141.14548	30.9175	32.897186	102.23	0.78230429	334.99948	461.9136	2.8380001	6.2298851	-202.33536	-1465.4288	0.84003001	-8.9018402	8.9018402	-0.97760999	99.332359	26.973265	-0.55628055	51.756523	0.048192132	-10.308823	0.41906658	4.503222	0.48530081	15.63209	52.312805	6.1484127	-202.80852	-1452.5044	-45.647202	-8.9344101	8.9344101	-0.95749998	0.87502313	5829.5156	4.0165019	6.1477675	-184.71262	-1433.8999	-35.64769	-8.8086596	8.8086596	-1.02597	594.51733	354.60797	239.90936	439.60535	154.91199	854.95984	578.90131	114.69861	276.05853	0.59646362	0.40353635	0.73943233	0.26056764	1.4380739	0.97373325	356.83322	1.1095206	0.17295121	3.8126392	1.6813016	1.5855776	325.6875
0	Clc1ccc(NC=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)cc1	290	14	0.5	1	7	3.4946849	9.3273373	2018	49	12	43	75.532578	1.7565715	15	5	0.10869565	12	46	5	6	0.13043478	29	0	15.488183	11.196153	8.76651	5.4373927	0	394.81799	28	0	20	1	0	0	4	3	0	0	31	19.836134	13.137464	13.469234	7.6910715	0	0.39893496	5.9541965	152	1.4370837	2.3404989	-2.3404989	0.1174567	0.1531058	49.462685	57.963623	15.318564	8.6190128	10.324173	25.899061	0	78.020432	66.346657	0	9.4210396	3.8753545	27.270733	7.7675405	0.79145384	0.53485346	0.10800674	0.20854616	0.46514651	0.10053942	285.15201	192.70177	38.913628	75.136864	167.58713	36.223236	2.339	-2.3399999	2.339	-2.3399999	0.11757161	0.15299146	0.79145384	0.53485346	0.10800674	0.20854616	0.46514651	0.10053942	285.15201	192.70177	38.913628	75.136864	167.58713	36.223236	0.11757161	0.15299146	21.240376	9.0133333	4.2579994	15.556822	6.5195475	3.0525966	3.6222658	54.187897	22.034105	10.449149	4	0	0	3	15	36.554882	0	0	15.103616	221.39424	54.456234	13.566921	3.0936	21.012543	31.285065	47.724434	25.385227	3.185575	55.931343	0	167.10387	0	44.66214	10.84762	47.724434	16.663008	46.39777	9.5567245	32.26828	158.35983	13.274315	72.04583	94.029999	0.81299418	360.28888	485.63446	2.756	6.8159914	-213.64107	-1544.2339	32.306671	-8.3347397	8.3347397	-0.98659998	102.92816	28.894569	-0.46253732	54.076111	0.017093562	-8.4365501	0.45879099	4.6370091	0.89057982	14.844589	54.538647	6.2958202	-213.189	-1531.9581	0.71667999	-8.5272398	8.5272398	-1.0524499	1.0001498	7844.1265	4.4573202	6.7849236	-192.76112	-1509.4603	-2.5425701	-8.1571302	8.1571302	-1.0108401	626.96228	324.59708	302.3652	512.65918	114.30312	759.2326	707.53461	22.231874	51.69799	0.51772982	0.48227018	0.81768739	0.18231259	1.21097	1.1285121	376.88882	1.1454895	0.13447304	3.724925	2.153995	1.3659511	344.67188
0	O=[N+]([O-])c1ccccc1NN=C1C(=O)NC(=O)NC1=O	290	10	0.5	1	5	3.1472359	8.3469038	844	30	6	27	52.291916	1.9367377	7	3	0.10714286	6	28	5	4	0.14285715	17	0	9.7450695	5.309401	5.2256913	2.3273504	0	277.19598	20	0	10	0	0	0	5	5	0	0	21	14.698306	6.2925286	9.4860706	3.3164966	0	0.48464775	5.3923173	100	1.8741418	2.3501503	-2.3501503	0.14022478	0.11621556	12.254904	21.089579	6.6995511	25.857038	6.6995511	32.598614	17.440542	12.254904	24.509808	0	13.296394	13.566921	61.338673	0	0.46833256	0.50469881	0.30251873	0.53166741	0.49530119	0.22914872	115.96218	124.9667	74.905594	131.6443	122.63978	56.738708	2.352	-2.3499999	2.352	-2.3499999	0.14030612	0.11617021	0.46833256	0.50469881	0.30251873	0.53166741	0.49530119	0.22914872	115.96218	124.9667	74.905594	131.6443	122.63978	56.738708	0.14030612	0.11617021	16.371881	7.3198571	4.25	11.154132	4.8763199	2.7849228	2.7195556	31.777552	13.762449	6.2824798	4	0	0	3	5	50.121803	0	0	20.786192	67.262009	97.369308	0	-0.27129999	36.0215	43.078117	47.724434	50.935009	0	16.663008	0	70.572739	0	29.375711	6.58355	78.672264	16.663008	86.956512	0	23.401724	70.572739	18.104271	0	145.48	0.93134332	247.60648	297.63031	0.123	5.0185475	-173.83408	-990.21393	-21.127951	-9.7637596	9.7637596	-1.73785	56.813759	16.490517	-9.184473	27.927853	0.009508214	-11.048567	1.2747523	2.4882636	2.4638762	8.6228666	37.112328	4.7052093	-174.27916	-984.38782	-25.698931	-9.8552999	9.8552999	-1.64685	0.97328317	3418.2266	3.5116155	5.0450888	-154.73535	-966.36688	-54.545971	-9.5409698	9.5409698	-1.81133	447.56625	227.62051	219.94576	215.48579	232.08046	535.36346	516.8725	7.6747589	18.490925	0.50857389	0.49142611	0.48146123	0.51853877	1.1961658	1.1548514	247.68759	1.2635715	0.002126	3.3524311	1.6342112	0.15457578	219.375
0	S=C1NC(=O)C(=NNc2ccccc2)C(=O)N1	290	10	0.5	1	5	3.059757	7.8552389	554	23	6	25	48.877125	1.9550849	8	2	0.07692308	6	26	4	3	0.11538462	16	0	9.375206	5.3867512	5.1285181	2.4106836	0	248.26599	17	0	10	0	0	0	4	2	0	1	18	12.250712	6.4222851	8.1647034	3.4831634	0	0.54234898	5.1699252	84	1.7770829	1.7966502	-1.7966502	0.15675409	0.17622468	6.6995511	34.493553	31.384512	25.857038	6.6995511	25.899061	0	24.509808	36.764713	0	13.296394	0	27.133842	0.27378201	0.74247557	0.43765396	0.11762333	0.25752446	0.56234604	0.13990112	173.00557	101.97854	27.407623	60.006237	131.03326	32.598614	1.796	-1.796	1.796	-1.796	0.15701559	0.17650335	0.74247557	0.43765396	0.11762333	0.25752446	0.56234604	0.13990112	173.00557	101.97854	27.407623	60.006237	131.03326	32.598614	0.15701559	0.17650335	13.432098	6.25	3.7288942	10.139927	4.6278496	2.7187138	2.7603562	31.838345	13.781656	6.4110947	4	0	0	3	5	67.939392	0	0	20.786192	79.042473	52.46479	0	-0.24259999	36.0215	31.447065	47.724434	0	0	16.663008	0	88.215919	0	47.948776	6.6384101	47.724434	16.663008	36.0215	0	20.644976	88.215919	13.558836	45.192028	114.68	0.86472821	233.01181	287.10291	0.046	5.3650632	-132.3271	-728.09674	27.027599	-9.26087	9.26087	-1.48324	47.513599	11.993546	-0.60564929	28.120831	0.000499576	-6.4801521	0.40604895	1.5635686	1.2599858	5.4291062	28.72648	5.0199399	-134.06192	-728.47638	12.67452	-9.3340397	9.3340397	-1.39764	0.63754135	3210.3843	3.5960016	6.9396324	-118.31713	-706.57574	20.47438	-9.2027702	9.2027702	-1.79659	443.0061	283.88647	159.11964	336.51797	106.48815	509.86011	285.7789	124.76682	224.08121	0.64081842	0.35918161	0.75962377	0.24037626	1.1509098	0.64509016	240.5739	1.1793234	0.0000734	3.4408839	1.4450781	0.029477315	210.51562
0	OC1NN(c2ccccc2)C(O)C1=Cc1ccc2OCOc2c1	290	12	0.5	1	6	3.3535967	8.7393456	1224	35	12	39	62.643818	1.6062517	16	4	0.095238097	12	42	1	5	0.11904762	29	0	12.216097	9.5579596	7.2995019	4.8034182	1	312.32498	23	0	17	0	0	0	2	4	0	0	26	15.811191	11.112519	11.220346	6.7659864	0	0.46357921	5.7004399	126	1.3495775	2.2069256	-2.2069256	0.095997244	0.16864796	8.9080906	55.45002	34.931992	30.597214	20.648346	0	0	63.483059	49.019615	0	0	3.8753545	0	20.542593	0.84322381	0.47631806	0.084944904	0.15677616	0.52368194	0.071831256	242.38998	136.92062	24.417948	45.066292	150.53566	20.648346	2.207	-2.2060001	2.207	-2.2060001	0.096057996	0.168631	0.84322381	0.47631806	0.084944904	0.15677616	0.52368194	0.071831256	242.38998	136.92062	24.417948	45.066292	150.53566	20.648346	0.096057996	0.168631	16.467455	7.0869246	3.3833141	12.759146	5.4226918	2.5642984	3.0082135	45.996689	22.643312	8.3685408	3	0	0	3	14	0	0	0	0	200.90105	28.624102	36.554882	1.4603	93.660248	0	12.079643	22.984112	3.185575	3.185575	0	141.14548	17.643185	13.243604	8.4612303	0	72.770226	20.89002	28.937651	2.7567475	141.14548	40.627296	0	74.190002	0.77300316	287.45627	404.04102	1.702	2.4929006	-177.31595	-1206.4647	-30.7068	-8.5268698	8.5268698	-0.17535	69.636513	20.918871	-1.5842915	36.140041	0.088610381	-5.0912781	0.6717599	3.8231871	1.4592233	7.9940424	37.724335	2.5208564	-177.83043	-1199.4604	-69.268517	-8.4216604	8.4216604	-0.39546001	0.6936301	4717.2539	3.886344	1.7146819	-162.93021	-1183.1248	-53.837818	-8.6509199	8.6509199	-0.30118999	540.78265	339.09082	201.69182	441.83255	98.950104	748.37347	444.93216	137.399	303.44128	0.62703717	0.37296283	0.81702429	0.18297574	1.3838711	0.82275599	319.89508	1.0871159	0.091468066	3.546397	1.8980994	1.0725613	287.29688
0	O=C1c2ccccc2C(=O)c2cc3ccccc3cc12	290.5	9	0.44444445	0.80000001	5	2.8955331	8.3735094	716	38	16	30	36.928787	1.2309595	10	0	0	17	33	2	0	0	14	0	10.589999	9.7735023	6.4676495	6.059401	0	258.276	20	0	18	0	0	0	0	2	0	0	23	13.68987	11.68987	9.7540197	8.5993195	0	0.51481563	5.523562	114	1.5833793	1.1454912	-1.1454912	0.16981411	0.25020802	8.8341589	42.653858	0	16.917038	0	0	0	28.926888	98.03923	0	0	0	27.133842	0	0.87805289	0.69256848	0.1219471	0.1219471	0.30743152	0	195.37117	154.09996	27.133842	27.133842	68.40506	0	1.146	-1.146	1.146	-1.146	0.17015707	0.25043631	0.87805289	0.69256848	0.1219471	0.1219471	0.30743152	0	195.37117	154.09996	27.133842	27.133842	68.40506	0	0.17015707	0.25043631	13.648394	5.3252597	2.2032001	8.7203217	3.3134456	1.3443754	1.4447156	39.951931	12.84807	7.7140422	2	0	0	0	16	27.133842	0	0	0	171.33618	16.917038	0	3.6152	0	11.375222	0	0	60.466732	0	0	181.57777	0	0	7.7255001	47.724434	0	0	12.7423	5.1459289	176.43184	11.375222	0	34.139999	0.73128515	222.50502	353.18097	4.2600002	0.80328637	-133.62422	-841.65515	12.40085	-9.13342	9.13342	-1.30572	64.198151	4.8215923	-0.30880657	54.030472	0.0000866	-1.7601182	1.2323037	4.1131582	0.055948753	0.000536519	54.339279	0.7949717	-133.76355	-835.68579	6.6314802	-8.97192	8.97192	-1.1802599	0.001685488	2939.0022	3.373323	0.71215236	-124.5645	-824.86292	3.8910501	-9.2066803	9.2066803	-1.30163	465.43045	225.71097	239.71948	417.26117	48.169277	258.66476	274.71854	14.008509	16.053751	0.48495102	0.51504898	0.89650595	0.10349404	0.55575389	0.59024614	250.23297	1.028924	0.000000478	3.5563571	1.613052	0.002459816	251.01562
0	FC(F)(F)C=1N2N=C(N)C(=NN=C3C=CC=C4=CC=CC=C34)C2=NC(=O)C=1	290.5	12	0.5	1	6	3.4206746	9.2213278	1833	46	0	37	69.778961	1.8859179	10	3	0.075000003	0	40	11	5	0.125	29	0	13.474362	9.1188021	7.6737108	4.6487174	0	371.302	27	0	17	0	3	0	6	1	0	0	30	19.181435	10.775657	12.842355	6.5714984	0	0.41024774	5.9068904	150	1.4167099	2.4100316	-2.4100316	0.18029153	0.15784124	14.463444	34.123089	6.6995511	53.018253	0	12.949531	9.0455017	49.019615	36.764713	30.471659	41.408482	0	13.566921	6.6511192	0.86302543	0.57719976	0.065604247	0.13697454	0.42280024	0.071370296	265.96881	177.88251	20.21804	42.213074	130.29936	21.995033	2.408	-2.4100001	2.408	-2.4100001	0.18064784	0.15767635	0.86302543	0.57719976	0.065604247	0.13697454	0.42280024	0.071370296	265.96881	177.88251	20.21804	42.213074	130.29936	21.995033	0.18064784	0.15767635	20.280001	8.0246916	4.1599998	13.610948	5.2955556	2.7108202	2.669538	45.660931	19.45907	8.8168812	5	0	0	1	14	47.512615	0	0	17.742489	175.65645	55.42931	0	2.0265999	32.897186	26.189426	23.862217	0	0	74.677231	0	141.14548	0	44.880341	9.3927402	23.862217	114.65668	7.7595162	7.9026761	32.897186	141.14548	15.428119	0	95.769997	0.88297653	308.18188	420.51172	4.16676	10.756725	-230.95752	-1486.4061	51.676029	-8.9505701	8.4797697	-5.7769098	90.116631	37.227692	-0.024051908	44.256325	0.022662494	-10.349168	-2.0976768	6.5060148	0.54843855	4.2016149	44.280376	9.391098	-230.43944	-1485.8439	-3.9711299	-9.2918301	8.3199701	-5.6220398	0.37416336	7061.7939	4.3610783	9.4120426	-206.06453	-1438.9579	5.9006	-9.0059996	8.5899	-5.8677101	561.62457	258.66254	302.96201	492.87778	68.74678	594.92383	696.50964	44.299465	101.58581	0.46056131	0.53943866	0.87759298	0.122407	1.059291	1.2401695	331.08157	1.2361281	0.02335798	4.1071396	1.8195298	0.62770724	300.375
0	O=[N+]([O-])c1ccccc1C=Cc1cc(C=Cc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]	291	14	0.5	1	7	3.6896613	9.9095325	3583	55	18	48	84.667732	1.7639111	14	8	0.16	18	50	6	10	0.2	26	0	17.137745	12.082904	9.4857893	7.1307683	0	462.37399	34	0	22	0	0	0	4	8	0	0	36	24.827698	14.518297	16.184448	10.232313	0	0.33644459	6.1699252	172	1.6561196	2.6187856	-2.6187856	0.10870203	0.098638862	24.509808	96.916603	0	0	0	26.798204	0	85.784325	49.019615	0	0	0	135.7242	0	0.61188936	0.64603311	0.32411534	0.38811064	0.35396689	0.063995294	256.23035	270.52814	135.7242	162.5224	148.22461	26.798204	2.6240001	-2.6140001	2.6240001	-2.6140001	0.10861281	0.098699309	0.61188936	0.64603311	0.32411534	0.38811064	0.35396689	0.063995294	256.23035	270.52814	135.7242	162.5224	148.22461	26.798204	0.10861281	0.098699309	28.569445	13.5168	7.75	19.032738	8.8841372	5.0456266	4.9732194	58.871101	20.328897	11.604372	0	0	0	0	22	0	0	0	0	246.26521	162.5224	0	5.6602001	0	28.342464	0	203.74004	12.7423	0	0	176.43184	70.572739	11.02699	12.37996	28.342464	0	203.74004	12.7423	11.02699	176.43184	70.572739	0	183.28	0.85571074	418.75275	540.33911	6.9200001	13.095871	-276.87811	-2067.9905	135.34111	-10.23741	10.23741	-1.90705	122.08613	11.492704	-5.2373133	59.054436	0.093222737	-16.693176	2.2777231	5.2687078	2.6202953	43.89933	64.291748	13.281957	-277.45648	-2055.144	173.43742	-10.36642	10.36642	-1.8691	3.1346431	11571.697	5.0026698	12.986985	-251.78673	-2029.6031	88.643593	-10.58825	10.58825	-1.85445	701.41827	312.30521	389.11307	419.43481	281.98349	819.48883	1017.1416	76.807877	197.65274	0.44524816	0.55475181	0.59798098	0.40201899	1.1683311	1.4501213	444.54337	1.2004355	0.046507288	4.6061578	2.1569731	0.99334317	385.17188
0	[Cl+3]([O-])([O-])([O-])[O-].o1cccc1c1cc2[nH0+](c3ccccc3C2(C)C)c(c1)c1ccccc1	291.5	9	0.8888889	8	1	3.0404422	9.1953669	1452	47	23	51	81.20639	1.5922822	20	4	0.074074075	23	54	0	4	0.074074075	31	0	17.705252	14.082904	10.810363	7.8480763	0	437.879	31	0	24	1	0	0	1	5	0	0	34	22.225405	16.440947	14.659833	10.751585	0	0.36875206	6.0874629	170	0.0000000195	2.1973662	-2.1973662	0.10084903	0.21067713	68.982643	73.954903	12.723906	0	20.098654	0	0	86.514969	73.529427	14.74075	0	64.77565	0	2.503756	0.79087383	0.57934481	0.16102307	0.20912614	0.42065519	0.048103079	330.44659	242.06456	67.279411	87.378059	175.7601	20.098654	2.198	-2.197	2.198	-2.197	0.10100091	0.21074192	0.79087383	0.57934481	0.16102307	0.20912614	0.42065519	0.048103079	330.44659	242.06456	67.279411	87.378059	175.7601	20.098654	0.10100091	0.21074192	24.134949	9.7001152	5.3994489	18.416117	7.3304329	4.0515704	4.3547773	62.86586	31.272141	11.754983	4	0	2	0	21	64.77565	0	14.74075	0	307.75217	31.060928	0	5.0544	1.8990928	0	100.00406	0	5.9423227	9.5073462	0	266.60129	0	66.652031	10.5986	111.4105	0	0	5.9423227	17.333466	249.26782	0	66.652031	85.300003	0.78781635	417.82465	555.81354	8.8269997	33.291489	-238.88907	-1825.022	364.16312	-9.5159502	9.5159502	-3.1120999	92.187218	24.318041	-1.0585114	50.922245	0.031501133	-64.09108	-0.29475102	6.4914317	13.176002	10.71875	51.980759	37.894161	-238.45595	-1796.8146	422.80493	-8.8496704	8.8496704	-3.41958	8.1588354	10661.896	4.9344664	36.48719	-220.75536	-1799.6053	42.853298	-10.43134	10.43134	-3.46804	701.9892	371.22275	330.76645	548.73584	153.25331	815.94757	726.69385	40.456295	89.2537	0.52881545	0.47118452	0.78168708	0.21831293	1.1623363	1.0351924	442.25803	1.0778146	0.062934823	3.8214359	2.6000454	0.95867652	406.26562
0	FC(F)(F)C=1N2N=C(N)C(=NN=C3=CC=CC(=C3)C(F)(F)F)C2=NC(=O)C=1	292	12	0.5	1	6	3.470309	9.2135172	1889	44	0	34	68.999733	2.0294039	7	4	0.11111111	0	36	9	6	0.16666667	27	0	12.876204	7.3867512	6.9906578	3.3987174	0	389.23898	27	0	14	0	6	0	6	1	0	0	29	19.982763	8.5769854	12.464364	4.6935067	0	0.40063059	5.8579812	148	1.6227514	2.5738952	-2.5738952	0.16881353	0.1477924	24.509808	23.535469	0	53.018253	0	12.949531	18.091003	31.209358	12.254904	28.263119	77.134392	0	13.566921	6.6511192	0.82980973	0.56138402	0.067128561	0.1701903	0.43861601	0.10306174	249.92531	169.07982	20.21804	51.258575	132.10406	31.040535	2.573	-2.573	2.573	-2.573	0.16906334	0.14768752	0.82980973	0.56138402	0.067128561	0.1701903	0.43861601	0.10306174	249.92531	169.07982	20.21804	51.258575	132.10406	31.040535	0.16906334	0.14768752	21.702734	8.0246916	4.9507437	15.226899	5.5469737	3.3843451	3.1282668	40.051552	19.788448	7.7068453	5	0	0	1	14	47.512615	0	0	17.742489	170.79382	55.42931	0	2.0927	32.897186	32.723721	23.862217	0	0	72.716873	0	88.215919	0	89.760681	8.2759399	23.862217	159.53702	15.519032	5.9423227	32.897186	88.215919	14.202898	0	95.769997	1.0180163	301.18387	382.3504	4.5145202	7.1377516	-275.67661	-1603.5886	-122.79524	-9.4014597	9.2252502	-6.4621201	70.489815	34.613392	-0.38408139	33.922123	0.000255962	-8.3146515	-0.22053246	3.2934775	0.6262331	-1.1188997	34.306206	6.8375878	-274.38837	-1602.7994	-170.23885	-9.7786999	9.4094	-6.5466299	0.55982029	7950.9702	4.5196195	5.903933	-245.99692	-1543.5974	-173.39204	-9.2413197	9.1766005	-6.36095	545.11481	212.37791	332.73688	471.62595	73.488838	546.44836	856.13202	120.35898	309.68365	0.38960218	0.61039782	0.86518651	0.13481352	1.0024464	1.5705537	314.1774	1.3770754	0.008811574	3.9992251	1.8907536	0.37540722	282.65625
0	BrCc1c(CBr)c(CBr)c(CBr)c(CBr)c1CBr	292	7	0.2857143	0.40000001	5	2.5917902	8.1107836	537	33	6	30	45.657845	1.5219281	12	6	0.2	6	30	0	6	0.2	24	0	19.026407	7.2426405	11.953701	3.6213202	1	635.65198	18	6	12	0	0	0	0	0	0	0	18	13.706742	7.7067423	8.6921301	4.4494896	0	0.50325835	5.1699252	84	3.0791326	0.69105452	-0.69105452	0.06234334	0.12547909	103.65452	0	0	0	0	0	0	13.251238	261.74908	0	0	0	0	0	1	0.72625595	0	0	0.27374408	0	378.65485	275.00034	0	0	103.65452	0	0.69	-0.69	0.69	-0.69	0.062318839	0.12608695	1	0.72625595	0	0	0.27374408	0	378.65485	275.00034	0	0	103.65452	0	0.062318839	0.12608695	16.055555	7.5555553	2.9629629	29.510393	14.361591	5.7720194	23.545345	47.421516	20.858484	9.7448292	0	0	0	0	18	0	0	0	0	370.11331	0	0	8.6543999	0	0	0	0	19.113449	0	0	0	0	388.15216	10.3458	0	0	0	19.113449	0	112.42761	0	275.72455	0	1.4145392	378.65485	449.37033	7.4860001	0.063537389	-165.7627	-951.90906	19.32028	-9.8990097	9.8990097	-1.0703599	53.921799	5.2134662	-0.045375373	35.842514	0.017433109	-0.97723341	0.82533467	8.7683783	0.042186011	3.2546716	35.88789	0.016062379	-164.384	-948.87329	26.971001	-10.19251	10.19251	-1.50967	0.00078117	8709.8232	3.7016466	0.036414284	-161.69452	-955.22656	25.34153	-10.01635	10.01635	-1.72594	575.34796	99.30603	476.04193	575.34796	0	68.521156	328.46893	376.7359	259.94778	0.17260168	0.8273983	1	0	0.11909516	0.57090485	365.33325	1.7279022	0.16094741	2.1936448	2.1925995	0.88005197	367.875
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1[nH0]cccc1	292	12	0.5	1	6	3.2784486	9.1335964	1553	46	12	40	66.108643	1.6527162	14	4	0.093023255	12	43	5	5	0.11627907	26	0	13.801503	10.696153	7.8986773	5.1933756	0	346.34598	26	0	19	0	0	0	4	3	0	0	29	18.258783	12.560114	12.575387	7.3745747	0	0.42228913	5.8579812	142	1.518267	2.2372396	-2.2372396	0.12248665	0.16017236	54.989304	64.663177	6.6995511	8.6190128	10.324173	25.899061	0	49.019615	49.019615	0	9.4210396	3.8753545	32.816418	7.7675405	0.75029683	0.47017354	0.13759643	0.24970314	0.52982646	0.11210672	242.43132	151.91959	44.459312	80.682549	171.19427	36.223236	2.237	-2.237	2.237	-2.237	0.12248547	0.16003576	0.75029683	0.47017354	0.13759643	0.24970314	0.52982646	0.11210672	242.43132	151.91959	44.459312	80.682549	171.19427	36.223236	0.12248547	0.16003576	19.322235	8.1632652	3.6800001	12.901512	5.3542819	2.3830116	2.6568592	49.5811	21.180899	9.4701672	5	0	0	2	13	42.237457	0	0	9.4210396	187.29254	54.456234	13.566921	1.8965	21.012543	30.059845	47.724434	25.385227	5.9423227	55.931343	0	145.96008	17.643185	2.7567475	9.7192497	47.724434	33.448536	46.39777	12.313473	8.0001755	140.71664	30.9175	32.897186	94.889999	0.77950406	323.11386	444.31583	1.8380001	6.490447	-191.24779	-1373.9344	56.872841	-8.8947001	8.8947001	-0.98192	96.802856	27.138588	-1.3166745	49.600319	0.071773134	-8.7896442	0.3521336	4.0976248	0.56065798	15.542423	50.916992	5.754045	-191.6431	-1362.5543	10.45432	-8.9454098	8.9454098	-1.00122	0.86263067	5124.9556	3.8467145	6.5373912	-173.19283	-1340.3965	16.902719	-8.8023195	8.8023195	-1.06205	569.83838	353.52161	216.31676	449.51245	120.32589	790.82782	483.90057	137.20483	306.92722	0.62038928	0.37961075	0.78884208	0.21115793	1.3878108	0.84918922	341.73444	1.103452	0.14713418	3.6684055	1.8469861	1.4071296	313.875
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1cccc2ccccc12	292	14	0.5	1	7	3.5560646	9.6281395	2631	57	16	49	77.268143	1.576901	18	5	0.094339624	17	53	5	6	0.11320755	31	0	16.58634	13.428204	9.699564	6.9373927	0	410.43298	31	0	24	0	0	0	4	3	0	0	35	21.534805	15.836134	15.058551	9.8577385	0	0.37643659	6.129283	172	1.277529	2.4899681	-2.4899681	0.11040594	0.14391507	47.151478	70.759781	15.318564	8.6190128	10.324173	25.899061	0	43.464264	110.29414	0	9.4210396	3.8753545	27.270733	7.7675405	0.80235732	0.53159285	0.1023598	0.1976427	0.46840715	0.095282897	305.02829	202.09306	38.913628	75.136864	178.07207	36.223236	2.4879999	-2.49	2.4879999	-2.49	0.11053055	0.14377511	0.80235732	0.53159285	0.1023598	0.1976427	0.46840715	0.095282897	305.02829	202.09306	38.913628	75.136864	178.07207	36.223236	0.11053055	0.14377511	22.775511	9.7001152	4.2951059	15.46697	6.4950261	2.8462408	3.2405927	61.048275	24.893726	11.56622	4	0	0	3	18	36.554882	0	0	15.103616	239.1351	54.456234	13.566921	3.5671	21.012543	31.285065	47.724434	25.385227	3.185575	55.931343	0	221.67874	0	5.513495	12.06322	47.724434	16.663008	46.39777	9.5567245	33.913601	211.28938	13.274315	32.897186	94.029999	0.75768179	380.16513	541.69574	3.3840001	7.4274735	-221.39378	-1760.7993	70.052292	-8.0857201	8.0857201	-0.91407001	129.95499	30.675335	1.0928214	67.156799	0.11414769	-9.7382278	0.42773584	7.32056	0.58510739	24.260408	66.06398	6.9303374	-221.7923	-1748.0321	32.354401	-8.27318	8.27318	-0.97201997	0.98367369	8301.6152	4.497386	6.8740935	-201.54671	-1724.6067	32.198608	-8.1665201	8.1665201	-0.99994999	663.21045	385.16428	274.2204	557.85376	105.3567	958.2887	682.80878	110.94389	275.47995	0.5807572	0.41347414	0.8411414	0.15885861	1.444924	1.0295507	404.86206	1.0761927	0.094217628	4.4498162	1.8427165	1.3658662	381.375
0	Nc1ccc(N=Nc2ccc(N=Nc3ccc(N=Nc4ccc(N=Nc5ccc(N)cc5)cc4)cc3)cc2)cc1	292	29	0.48275861	0.93333334	15	4.5820904	10.269689	7990	55	30	64	93.534904	1.4614829	24	10	0.14705883	30	68	4	14	0.20588236	34	0	21.279415	16.547005	12.273041	9.1068363	0	524.59198	40	0	30	0	0	0	10	0	0	0	44	27.572493	19.915638	19.585653	13.164966	0	0.30726835	6.4594316	204	0.85234922	2.4893386	-2.4893386	0.049780596	0.12141925	13.399102	138.90413	34.476051	0	0	0	0	245.09808	0	75.368317	0	0	0	13.302238	0.9744457	0.64118713	0.025554303	0.025554303	0.35881284	0	507.24567	333.76865	13.302238	13.302238	186.77928	0	2.4860001	-2.48	2.4860001	-2.48	0.049879324	0.1217742	0.9744457	0.64118713	0.025554303	0.025554303	0.35881284	0	507.24567	333.76865	13.302238	13.302238	186.77928	0	0.049879324	0.1217742	31.425619	16.740786	10.903673	20.427471	10.75094	6.943336	5.4903631	79.803032	30.196968	15.344121	8	0	0	2	20	75.368317	0	0	35.484978	316.16989	66.995514	0	10.5126	65.794373	0	0	0	0	133.30406	0	352.86368	0	27.567476	15.77388	0	133.30406	0	0	27.567476	418.65805	0	0	150.92	0.73463833	520.54791	714.08197	8.5860004	2.1385741	-270.2886	-2060.5483	336.2832	-8.5122099	8.5122099	-0.83736002	131.59935	10.502275	-6.0573988	73.724937	0.073304199	-0.31623933	-0.38675413	7.7949705	0.69935256	39.890617	79.782333	1.2122825	-270.60861	-2067.9834	266.77081	-8.77176	8.77176	-0.70212001	0.04565727	42845.168	9.0373287	1.9668683	-240.21756	-2019.4645	294.44775	-8.5678301	8.5678301	-0.68659002	952.35614	525.62244	426.7337	931.28558	21.070551	1306.6974	1058.2996	98.888702	248.39772	0.55191791	0.44808209	0.97787535	0.022124656	1.3720679	1.1112436	567.39557	1.0336469	0.009285598	9.4481134	1.1031846	0.91043735	507.51562
0	O=C1N2c3ccccc3N(C)C2=C(C#N)c2[nH0]cccc12	292.5	8	0.375	0.60000002	5	2.7667637	8.5451345	771	42	12	31	48.360806	1.5600259	10	2	0.05882353	12	34	2	2	0.05882353	19	1	11.238555	9.0414515	6.5074763	4.032692	0	274.28299	21	0	16	0	0	0	4	1	0	0	24	14.560114	10.698306	10.236382	5.7996597	0	0.49641782	5.5849624	120	1.7040684	1.4922271	-1.4922271	0.17841898	0.1786378	36.241623	45.465343	33.698608	0	0	12.949531	0	72.258308	24.509808	0	17.742489	0	19.249496	0	0.87715697	0.51031035	0.073439069	0.12284303	0.48968968	0.049403965	229.91618	133.7601	19.249496	32.199028	128.3551	12.949531	1.4910001	-1.493	1.4910001	-1.493	0.17840375	0.17883456	0.87715697	0.51031035	0.073439069	0.12284303	0.48968968	0.049403965	229.91618	133.7601	19.249496	32.199028	128.3551	12.949531	0.17840375	0.17883456	14.583333	5.5709877	2.0663266	9.0625706	3.3703854	1.2244002	1.4544932	40.02993	17.83007	7.7298532	3	0	0	0	11	36.991985	0	0	0	173.76653	44.238747	0	2.3839841	6.2486277	22.044313	0	47.661102	29.804539	35.225109	0	126.25904	0	5.513495	7.8424501	23.862217	47.844887	6.2486277	24.871988	8.69907	123.07346	5.2587838	32.897186	60.23	0.75935376	262.1152	361.20581	1.7410001	3.657618	-144.44649	-954.92926	116.8309	-8.3897696	8.3897696	-0.86445999	86.898399	37.373985	-0.27770385	44.769318	0.000205359	-2.450335	-1.7220527	4.9006839	0.50962269	1.5762585	45.04702	3.7167113	-144.62393	-951.52686	79.160698	-8.3966904	8.3966904	-0.90865999	0.22875218	2816.1462	3.204263	4.0267811	-129.66914	-928.30554	87.879227	-8.29988	8.29988	-1.04725	467.51089	272.33752	195.17337	424.84418	42.666714	406.05524	291.39386	77.164146	114.6614	0.58252656	0.41747344	0.90873641	0.09126357	0.86854714	0.6232878	272.13983	1.0402436	0.005312621	3.1045678	2.0045106	0.22628491	263.67188
0	[S+2]([O-])([O-])(O)C=1C=CC(=NN=C2C3=NC(=O)C=C(N3N=C2N)C(F)(F)F)=CC=1	293	13	0.46153846	0.85714287	7	3.5598381	9.1951494	1957	44	0	35	79.154526	2.2615578	8	5	0.13513513	0	37	9	7	0.1891892	28	0	13.730766	6.8867512	8.333806	3.1487174	0	401.30499	27	0	13	0	3	0	6	4	0	1	29	19.982763	8.0769854	12.464364	4.4048314	0	0.40063059	5.8579812	148	1.5688888	2.7018094	-2.7018094	0.16082123	0.14079532	36.764713	56.160912	11.512783	53.018253	0	17.134132	9.0455017	6.6995511	0	28.263119	41.408482	32.016521	23.775803	6.6511192	0.72515792	0.43049842	0.19365257	0.27484208	0.56950158	0.081189521	233.8278	138.81459	62.443443	88.623077	183.63629	26.179634	2.7019999	-2.701	2.7019999	-2.701	0.16099186	0.14068863	0.72515792	0.43049842	0.19365257	0.27484208	0.56950158	0.081189521	233.8278	138.81459	62.443443	88.623077	183.63629	26.179634	0.16099186	0.14068863	21.702734	8.0246916	4.9507437	16.586555	6.0650721	3.710906	3.7258761	42.593346	23.748655	8.3366928	8	0	0	2	10	79.529137	0	0	17.742489	127.99848	66.942093	16.008261	-0.19	55.827938	73.135895	32.445366	0	0	71.082031	0	88.215919	0	44.880341	8.7842999	72.033905	137.58743	7.7595162	4.3074813	32.897186	88.215919	14.202898	8.583149	150.14	1.0147995	322.4509	395.45251	2.8097601	6.2826848	-257.68869	-1561.7203	-86.580688	-9.4158697	9.4446497	-6.4812002	69.873055	36.107273	-5.7168264	27.495798	0.001008138	-11.643744	0.058370445	3.4360998	2.3908758	2.7745039	33.212624	4.6645446	-258.6109	-1556.0609	10.32099	-10.02763	9.68717	-6.78789	1.1229037	10018.7	4.9965291	4.7513623	-230.47717	-1504.8373	-134.51897	-9.3378696	9.2839298	-6.4645901	572.64001	297.71848	274.92157	408.72327	163.91675	804.4353	742.56311	22.796915	61.872185	0.51990509	0.48009491	0.71375257	0.28624746	1.4047836	1.2967364	330.47192	1.3968303	0.014614942	4.4276285	1.661016	0.5352661	287.29688
0	Cl.[nH0]1c2N=C3=CC=CC=C3c2cc2ccccc12	293	8	1	0	0	2.7816501	7.8826218	471	28	6	28	40.783298	1.4565463	10	0	0	6	30	6	0	0	18	0	10.315325	8.1961527	5.6264782	4.7320509	0	253.71199	18	0	15	1	0	0	2	0	0	0	20	11.242276	9.828063	8.4158163	6.7828231	0	0.53921634	5.321928	98	0.0000000466	1.1109184	-1.1109184	0.17306398	0.19903901	4.4170794	51.787575	7.9733639	11.190562	0	0	0	49.019615	61.274521	38.287998	0	11.365152	0	0	0.95170259	0.67971313	0.048297431	0.048297431	0.32028687	0	223.95071	159.94728	11.365152	11.365152	75.368584	0	1.034	-1.0369999	1.034	-1.0369999	0.16441005	0.21890068	0.9758513	0.69879818	0.024148716	0.024148716	0.30120182	0	229.6333	164.43829	5.6825762	5.6825762	70.877571	0	0.16441005	0.21890068	13.005	5.1747918	2.1768708	9.2955437	3.618753	1.4977477	1.8687931	37.447929	13.99207	7.4143763	2	0	0	0	13	11.365152	0	0	0	190.07076	24.589664	0	4.1444998	0	5.0846677	0	0	3.185575	38.716988	0	141.14548	17.643185	55.25824	7.7707	0	33.57106	0	8.3315039	2.7567475	141.14548	22.727852	52.501492	24.719999	0.75963682	235.31587	333.99118	4.059	4.2209396	-123.26366	-712.58459	126.65457	-9.1233702	8.2855797	-5.5141902	175.69939	36.5956	-0.65569401	30.95332	7.3166156	-3.1931572	-4.1186152	82.353149	108.89516	22.599327	31.609013	3.9717231	-122.50883	-701.54303	103.77793	-8.95049	8.18468	-5.4107199	0.52089971	4022.3193	3.981693	3.8801365	-111.44075	-694.23505	104.22361	-9.2711	8.3509102	-5.5452099	491.06143	228.50906	262.55237	460.43762	30.623806	254.10208	291.95822	34.043293	37.85614	0.46533704	0.53466296	0.93763751	0.062362477	0.5174548	0.59454525	273.70993	1.0315461	0.027008228	3.6676652	1.4196007	0.60275072	245.95312
0	O(C)c1ccc(Nc2[nH0]c(N)[nH0][nH0]c2c2ccccc2)cc1	293	12	0.5	1	6	3.2967682	8.6238604	1094	32	18	37	58.536774	1.582075	15	6	0.15384616	18	39	0	6	0.15384616	21	0	12.023392	9.1961527	6.7275257	4.2320509	0	293.32999	22	0	16	0	0	0	5	1	0	0	24	15.363597	10.828063	10.758351	6.1161566	0	0.46637034	5.5849624	112	1.5614446	1.7513922	-1.7513922	0.126003	0.19864832	33.905746	59.64315	43.747154	0	15.681574	0	0	49.019615	61.274521	18.842079	0	5.8194671	6.6511192	2.503756	0.89681208	0.4850767	0.050403696	0.10318793	0.51492327	0.052784242	266.43228	144.11055	14.974342	30.655916	152.97763	15.681574	1.75	-1.749	1.75	-1.749	0.12628572	0.19897084	0.89681208	0.4850767	0.050403696	0.10318793	0.51492327	0.052784242	266.43228	144.11055	14.974342	30.655916	152.97763	15.681574	0.12628572	0.19897084	16.84375	8.203125	4.5211182	11.660617	5.5701766	3.0271015	2.9523497	44.463894	20.954105	8.4480028	3	0	0	2	11	24.524654	0	0	23.425066	180.14342	51.233517	0	2.8729999	43.897076	68.122292	0	0	0	35.383869	0	164.73099	0	12.227188	8.5952101	0	61.111431	0	5.2434282	30.936834	191.68585	0	35.383869	85.949997	0.73918676	297.0882	396.82797	3.2395301	3.2858396	-156.43576	-1047.9893	96.232651	-8.2737198	8.2737198	-0.37235001	88.372513	21.242126	-1.7095063	47.218174	0.061623141	-3.6962862	-1.1946226	6.3969574	0.53625888	14.648254	48.927681	4.0604997	-156.71779	-1043.7303	65.383652	-8.4275599	8.4275599	-0.59569001	0.5846417	4377.0854	3.8629072	3.5946832	-140.04372	-1020.7437	74.616913	-8.39188	8.39188	-0.64529997	547.23151	347.04953	200.18196	504.3399	42.89159	607.33667	350.11826	146.86757	257.21844	0.63419145	0.36580855	0.92162079	0.078379244	1.109835	0.63979918	316.69809	1.045565	0.046369832	3.5488346	2.3127177	0.76419383	280.54688
0	Brc1ccc(NC=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)cc1	293	14	0.5	1	7	3.4946849	9.3273373	2018	49	12	43	75.532578	1.7565715	15	5	0.10869565	12	46	5	6	0.13043478	29	0	16.318251	11.196153	9.1815443	5.4373927	0	439.26898	28	1	20	0	0	0	4	3	0	0	31	19.836134	13.137464	13.469234	7.6910715	0	0.39893496	5.9541965	152	1.4370837	2.3166573	-2.3166573	0.11866549	0.15468146	47.195145	57.963623	15.318564	8.6190128	10.324173	25.899061	0	78.020432	80.389565	0	9.4210396	3.8753545	27.270733	7.7675405	0.79805404	0.55566925	0.10458846	0.20194593	0.44433075	0.097357474	296.92737	206.74466	38.913628	75.136864	165.31958	36.223236	2.316	-2.316	2.316	-2.316	0.1187392	0.15457685	0.79805404	0.55566925	0.10458846	0.20194593	0.44433075	0.097357474	296.92737	206.74466	38.913628	75.136864	165.31958	36.223236	0.1187392	0.15457685	21.240376	9.0133333	4.2579994	16.177944	6.7910171	3.1834497	3.9237392	55.057896	22.904104	10.698885	4	0	0	3	15	36.554882	0	0	15.103616	233.1696	54.456234	13.566921	3.2497001	21.012543	31.285065	47.724434	25.385227	3.185575	55.931343	0	166.65837	0	51.46759	11.15502	47.724434	16.663008	46.39777	9.5567245	31.822779	158.35983	13.274315	78.85128	94.029999	0.88088804	372.06424	498.66608	2.9619999	7.0313654	-212.7534	-1540.2948	43.571499	-8.3420801	8.3420801	-0.99532998	103.26588	29.07233	-0.35316601	54.294312	0.017586265	-8.5478773	0.48478758	4.6643972	0.91183156	14.732463	54.64748	6.2600327	-212.88625	-1529.8099	11.02948	-8.5008001	8.5008001	-1.0382	0.98669106	10150.571	4.8070645	6.6618567	-194.34924	-1508.1735	11.85303	-8.2592096	8.2592096	-1.0427099	640.33716	319.93597	320.40118	523.6358	116.70135	740.97174	742.04913	0.46519756	1.0773976	0.49963677	0.50036323	0.81775016	0.18224986	1.1571587	1.1588413	387.96429	1.2293155	0.12809496	3.7528522	2.1585844	1.3431592	357.32812
0	O=C(N1CCc2cc3N(CCc3cc12)C(=O)c1ccccc1)c1ccccc1	293.5	15	0.46666667	0.875	8	3.5967083	9.3015242	2095	47	18	48	67.60054	1.4083445	20	4	0.07692308	18	52	2	4	0.07692308	32	0	15.467554	13.75663	9.6183052	7.6831746	0	368.436	28	0	24	0	0	0	2	2	0	0	32	19.087212	15.93251	13.720346	10.415816	0	0.40790597	6	156	1.2264081	1.8351219	-1.8351219	0.14108384	0.16762584	78.323921	51.184631	0	0	0	25.899061	0	95.349129	73.529427	0	0	0	27.133842	0	0.84908968	0.55777246	0.077211998	0.15091032	0.44222757	0.073698312	298.38712	196.01239	27.133842	53.032902	155.40761	25.899061	1.842	-1.836	1.842	-1.836	0.14060803	0.16775599	0.84908968	0.55777246	0.077211998	0.15091032	0.44222757	0.073698312	298.38712	196.01239	27.133842	53.032902	155.40761	25.899061	0.14060803	0.16775599	19.933594	8.6257086	3.8797061	14.16682	6.0464234	2.6929994	3.0592353	59.37986	27.740141	10.920141	2	0	0	0	20	27.133842	0	0	0	270.75211	39.298164	0	4.09234	6.2486277	10.517568	0	36.879158	60.466732	37.736813	0	211.71822	0	5.513495	11.0087	47.724434	0	6.2486277	12.7423	5.513495	249.45502	47.396725	0	40.619999	0.71434993	351.42001	515.76404	4.092	0.14951254	-190.83308	-1462.1606	41.43074	-8.0195704	8.0195704	-0.056940001	105.65438	24.66983	0.096361645	54.513954	0.065665491	-1.9922916	0.1219391	5.0486927	0.24638459	21.234299	54.417595	0.11256109	-191.16682	-1447.8145	13.55546	-8.1257401	8.1257401	-0.19722	0.064948514	8691.5557	4.8569956	0.15571128	-176.17348	-1430.2466	5.3095899	-8.0696802	8.0696802	-0.17873999	644.41418	384.599	259.81516	587.44653	56.967648	708.4314	477.02063	124.78384	231.41074	0.59681958	0.40318039	0.91159779	0.088402227	1.0993418	0.7402392	387.37152	0.98569947	0.045096416	4.9531832	1.3910859	1.0518538	373.78125
0	S(C)C=1[nH0]2[nH0]c(N)c(N=Nc3cccc(c3)C(F)(F)F)c2N=C(N)C=1C#N	294	13	0.46153846	0.85714287	7	3.5076134	9.2107868	1905	46	11	38	74.009254	1.9476119	11	8	0.2	11	40	3	9	0.22499999	25	1	14.506021	8.3094015	8.4916363	3.3213673	0	392.36899	27	0	15	0	3	0	8	0	0	1	29	19.76722	9.654336	12.756569	4.66325	0	0.40063059	5.8579812	144	1.6109889	2.4932654	-2.4932654	0.16744551	0.15338659	12.796158	25.969635	59.612247	46.318703	0	0	9.0455017	57.488449	12.254904	38.602695	62.889435	5.6825762	6.6511192	6.6511192	0.91850764	0.5530262	0.055194426	0.08149235	0.4469738	0.026297927	315.93222	190.22031	18.984816	28.030317	153.74225	9.0455017	2.49	-2.493	2.49	-2.493	0.16746987	0.15322904	0.91850764	0.5530262	0.055194426	0.08149235	0.4469738	0.026297927	315.93222	190.22031	18.984816	28.030317	153.74225	9.0455017	0.16746987	0.15322904	21.702734	8.7885342	4.6094184	15.953854	6.3781686	3.3134115	3.7687545	47.105724	21.874277	9.2170038	5	0	0	2	13	51.688183	0	0	35.484978	183.8671	55.646404	0	4.040484	65.794373	20.767498	0	47.661102	3.185575	84.988297	7.7595162	71.694641	0	87.269218	9.6003799	0	144.49081	7.7595162	22.972897	44.188431	103.46992	2.3279202	63.910713	130.73	0.90978134	343.96255	431.27835	2.85776	3.6187978	-233.00688	-1485.1683	62.950439	-8.5746603	8.5746603	-1.36701	63.891823	16.624359	0.37491864	34.895481	0.033945348	-4.1526313	-1.0706128	4.5573554	1.2861313	8.8512926	34.520561	4.1608596	-233.9592	-1489.1642	8.6868296	-9.1802502	9.1802502	-1.66741	0.24476844	8915.3945	4.7667565	2.5074372	-205.91064	-1436.0151	29.806669	-8.9114103	8.9114103	-1.82625	610.79004	291.2121	319.57794	576.07159	34.718487	725.11816	796.70782	28.365839	71.589676	0.4767794	0.5232206	0.94315809	0.056841932	1.1871806	1.304389	360.36679	1.2417355	0.037815604	4.233861	1.9983433	0.82332659	315.98438
0	S=C1N=NC(C(=N1)Nc1ccccc1C)=C1=CC=CC=C1	294	10	0.5	1	5	3.0830398	8.511548	914	31	6	34	52.868019	1.5549418	13	3	0.083333336	6	36	7	4	0.11111111	23	0	12.262538	9.1961527	6.9448333	4.7380338	0	293.37399	21	0	16	0	0	0	4	0	0	1	23	14.656489	10.828063	10.237184	6.7103434	0	0.48250595	5.523562	108	1.6345837	1.4588687	-1.4588687	0.11478034	0.2313735	19.495708	38.388474	44.551136	26.509127	0	0	0	57.720928	73.529427	21.050619	0	5.6825762	0	0.13689101	0.97972769	0.55081779	0.020272305	0.020272305	0.44918224	0	281.24542	158.12044	5.8194671	5.8194671	128.94444	0	1.46	-1.459	1.46	-1.459	0.11438356	0.23166552	0.97972769	0.55081779	0.020272305	0.020272305	0.44918224	0	281.24542	158.12044	5.8194671	5.8194671	128.94444	0	0.11438356	0.23166552	15.879017	7.5130072	4.0500002	11.428703	5.3106327	2.8231773	2.8901734	44.128307	18.651691	8.5855846	4	0	0	1	12	55.909168	0	0	5.6825762	176.10197	37.75629	0	3.98632	0	20.623192	0	0	3.185575	54.828648	0	158.78867	0	81.274788	8.9567699	0	50.111546	0	7.9026761	20.767498	158.78867	2.6124415	78.518044	81.199997	0.7541756	287.06488	388.99957	4.1599998	6.7874317	-140.73158	-954.9411	175.97688	-8.6835499	9.2851105	-6.3148098	107.78053	36.263596	1.6065495	53.935612	0.11538437	-5.358561	-3.4989753	10.044507	0.27055857	10.92041	52.32906	5.1440234	-142.37312	-951.39459	144.70963	-8.9215803	9.6975002	-6.1792998	0.33366883	3712.6294	3.5573778	7.0505462	-126.91697	-927.15985	165.47255	-9.0536499	9.9439297	-6.6704202	525.22095	313.14252	212.07843	521.60968	3.6112947	457.18808	309.42245	101.06408	147.76564	0.59621102	0.40378898	0.99312425	0.006875763	0.87046808	0.58912814	304.98776	1.0748146	0.078499027	3.1629031	1.9790956	0.886172	272.95312
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=NNc1cc[nH0]cc1	294	13	0.46153846	0.85714287	7	3.4083242	9.2298851	1793	47	12	41	71.033348	1.7325207	14	5	0.11363637	12	44	5	6	0.13636364	27	0	14.171367	10.118802	8.0084743	4.5713673	0	362.349	27	0	18	0	0	0	6	3	0	0	30	18.965891	11.853006	13.075387	6.4663267	0	0.41024774	5.9068904	146	1.459991	2.4978042	-2.4978042	0.11753423	0.14346331	78.434769	51.489697	6.6995511	23.937576	10.324173	25.899061	0	36.764713	36.764713	0	22.717434	3.8753545	32.816418	7.7675405	0.76093423	0.41691828	0.1317348	0.23906578	0.58308172	0.10733096	256.80844	140.70618	44.459312	80.682549	196.78484	36.223236	2.4990001	-2.4960001	2.4990001	-2.4960001	0.11764706	0.14342949	0.76093423	0.41691828	0.1317348	0.23906578	0.58308172	0.10733096	256.80844	140.70618	44.459312	80.682549	196.78484	36.223236	0.11764706	0.14342949	20.280001	8.7885342	4.0247245	13.693445	5.8363724	2.6398325	2.9600017	50.021103	21.840899	9.5804358	6	0	0	3	11	51.658497	0	0	18.842079	173.76653	61.155785	13.566921	1.281	21.012543	50.704819	47.724434	25.385227	3.185575	69.408775	0	145.53125	0	5.513495	10.02732	47.724434	50.111546	46.39777	6.37115	28.645151	140.28783	16.031063	32.897186	119.28	0.80394202	337.491	450.71533	1.1799999	5.9873667	-203.62479	-1475.3724	79.205757	-8.8106003	8.8106003	-1.04684	103.19459	28.90328	1.3321633	54.911449	0.051945556	-8.5009022	0.93181449	4.400878	0.96177626	13.995224	53.579285	5.7086492	-204.0396	-1467.9066	36.693001	-8.97575	8.97575	-1.10033	0.78426701	5609.8013	3.9346871	5.6649737	-182.09659	-1435.3345	41.11021	-8.7997103	8.7997103	-1.1703399	582.99268	375.0256	207.96706	454.18851	128.80415	937.18896	519.08575	167.05856	418.10324	0.64327675	0.35672328	0.77906382	0.22093616	1.6075485	0.89038128	352.11932	1.1482638	0.1307267	3.5394626	2.1695402	1.2797333	315.5625
0	O=[N+]([O-])c1ccc2c([N+]([O-])=C(c3ccc(cc3)C3=[N+]([O-])c4cc([N+](=O)[O-])ccc4C3=O)C2=O)c1	294	17	0.47058824	0.8888889	9	3.8276577	9.8582535	3633	65	18	44	76.888214	1.7474594	10	4	0.083333336	18	48	6	4	0.083333336	24	0	16.828344	11.773502	9.6427689	6.7974348	0	458.34198	34	0	22	0	0	0	4	8	0	0	38	24.308672	13.999271	16.184448	9.5656462	0	0.34983629	6.2479277	192	1.2090759	3.3746917	-3.3746917	0.082214795	0.16275027	24.509808	79.636818	4.4170794	0	13.399102	43.715244	0	73.529427	0	0	0	0	94.995941	33.931049	0.49463755	0.54995233	0.3502171	0.50536245	0.45004764	0.15514535	182.09312	202.45641	128.92699	186.04134	165.67805	57.114346	3.378	-3.372	3.378	-3.372	0.082001187	0.16281138	0.49463755	0.54995233	0.3502171	0.50536245	0.45004764	0.15514535	182.09312	202.45641	128.92699	186.04134	165.67805	57.114346	0.082001187	0.16281138	25.641273	10.045184	4.4988661	17.082014	6.6023612	2.9289806	3.3171067	56.20393	18.596069	11.09272	4	0	0	0	16	61.064888	0	0	0	174.97517	124.97644	0	3.1578	0	39.153122	0	155.5423	60.466732	0	0	176.43184	0	11.02699	11.60886	69.988838	0	155.5423	12.7423	11.02699	176.43184	16.888718	0	183.28	0.8903178	368.13446	514.80719	4.0619998	0.073068462	-274.51425	-1932.13	132.78777	-8.8524303	8.8524303	-2.5139101	114.97914	51.602474	-15.659483	50.88158	0.026406603	-27.120436	1.0165576	5.2649713	0.77338839	6.187149	66.541061	1.4332432	-275.08679	-1913.5753	126.93995	-9.3283997	9.3283997	-2.39363	0.034410037	16088.395	5.924634	0.090537287	-249.2009	-1887.7947	49.44442	-8.9332304	8.9332304	-2.4496801	664.15033	313.24014	350.91019	332.64059	331.50974	1058.1252	1183.2692	37.670048	125.14395	0.47164044	0.52835959	0.50085133	0.49914864	1.5932014	1.7816285	401.33817	1.2276161	0.004559701	5.6002779	1.531057	0.37816191	373.35938
0	O=[N+]([O-])c1ccc(C=Cc2ccc(cc2)C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	294	19	0.47368422	0.89999998	10	4.0603676	9.8377743	4259	53	18	48	84.667732	1.7639111	14	8	0.16	18	50	6	10	0.2	26	0	17.137745	12.082904	9.4738226	7.1188021	0	462.37399	34	0	22	0	0	0	4	8	0	0	36	24.827698	14.518297	16.150774	10.198639	0	0.33644459	6.1699252	172	1.3771098	2.6188409	-2.6188409	0.108685	0.098641835	24.509808	104.75443	0	0	0	26.798204	0	53.436695	73.529427	0	0	0	135.7242	0	0.61188936	0.627316	0.32411534	0.38811064	0.37268397	0.063995294	256.23035	262.69031	135.7242	162.5224	156.06244	26.798204	2.618	-2.618	2.618	-2.618	0.10886173	0.098548509	0.61188936	0.627316	0.32411534	0.38811064	0.37268397	0.063995294	256.23035	262.69031	135.7242	162.5224	156.06244	26.798204	0.10886173	0.098548509	28.569445	13.5168	8.2580643	19.032738	8.8841372	5.3764014	4.9732194	58.871101	20.328897	11.596895	0	0	0	0	22	0	0	0	0	246.26521	162.5224	0	5.6602001	0	28.342464	0	203.74004	12.7423	0	0	176.43184	70.572739	11.02699	12.37996	28.342464	0	203.74004	12.7423	11.02699	176.43184	70.572739	0	183.28	0.85571074	418.75275	540.33911	6.9239998	6.9434605	-276.88147	-1929.4329	133.55695	-9.6995401	9.6995401	-1.9161201	107.06721	13.153109	-14.789717	56.728039	0.061804403	-13.929507	2.7422328	5.8670945	0.7148422	28.514933	71.517754	6.9389343	-277.45462	-1918.8125	174.42998	-9.6915302	9.6915302	-2.03929	1.8609182	19557.979	6.5037718	7.149857	-251.80138	-1887.1754	80.857552	-9.8723698	9.8723698	-1.97017	715.77179	308.15878	407.61301	397.54028	318.23148	806.7597	1067.1309	99.454208	260.37112	0.43052658	0.56947339	0.55540091	0.44459909	1.1271186	1.4908813	440.48508	1.1925981	0.015885418	5.8595405	1.4942623	0.73852104	387.70312
0	O=C1N=C(N=C=2C=CC=CC1=2)C(C#N)=Cc1cccc(O)c1	294.5	11	0.45454547	0.83333331	6	3.2465553	8.62708	1069	34	6	32	50.538963	1.5793426	10	4	0.11764706	6	34	7	5	0.14705883	20	1	11.393255	9.1961527	6.5218325	4.9760675	0	288.28598	22	0	17	0	0	0	3	2	0	0	24	15.526733	11.112519	10.669035	7.1742344	0	0.46637034	5.5849624	114	1.5883465	1.6306679	-1.6306679	0.17653269	0.22065437	0	51.264072	20.299505	11.190562	10.324173	12.949531	0	63.483059	55.719166	0	29.107641	0	13.566921	7.7675405	0.838184	0.61538428	0.077390693	0.16181599	0.38461569	0.084425293	231.06401	169.64433	21.334461	44.608166	106.02785	23.273705	1.6289999	-1.631	1.6289999	-1.631	0.17679559	0.22072348	0.838184	0.61538428	0.077390693	0.16181599	0.38461569	0.084425293	231.06401	169.64433	21.334461	44.608166	106.02785	23.273705	0.17679559	0.22072348	16.84375	7.7134986	4.1103301	10.565467	4.7191777	2.4694076	2.2663782	41.491928	15.19007	8.1815062	5	0	0	1	13	42.674564	0	0	0	169.20158	39.298164	13.566921	2.4531839	25.385227	9.1182299	23.862217	47.661102	3.185575	39.942207	0	141.14548	17.643185	5.2434282	8.3366804	23.862217	90.01564	0	31.401899	0	141.14548	26.761414	0	85.809998	0.76115406	275.67218	378.74854	3.5380001	8.352788	-154.86328	-960.09076	102.60697	-9.3280802	9.1816902	-6.2765498	105.06492	8.6990938	-0.7841897	48.624348	0.003770095	-6.4464374	-0.36165103	41.360806	38.159832	6.7385554	49.408539	8.1883059	-155.08968	-956.2074	68.77182	-9.1119699	9.0666504	-6.1315999	1.0430535	4476.377	3.9405019	7.9852157	-140.41628	-937.43347	81.136993	-9.3530397	9.1957197	-6.2803402	520.16345	253.47047	266.69299	421.68774	98.475746	412.90338	434.97629	13.222537	22.072899	0.48729002	0.51270998	0.81068307	0.18931691	0.79379547	0.83622998	294.35559	1.0881283	0.040899433	3.991154	1.5102726	0.80715531	264.9375
0	O=C1N(CC)c2ccccc2C(O)=C1C=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O	295	14	0.5	1	7	3.5305972	9.9141912	3176	68	12	54	88.619316	1.6410985	20	7	0.12068965	12	58	7	8	0.13793103	39	0	18.364073	14.403259	10.603826	7.1891575	0	456.45798	34	0	25	0	0	0	4	5	0	0	38	24.145535	16.576622	16.345444	9.8232632	0	0.34983629	6.2479277	190	1.3755804	3.042558	-3.042558	0.090051621	0.11780026	74.971184	75.330231	6.6995511	8.6190128	20.648346	38.848595	0	55.51239	73.529427	0	9.4210396	3.8753545	40.700764	15.535081	0.71769959	0.46867663	0.1418751	0.28230041	0.53132337	0.14042531	304.08282	198.57405	60.111198	119.60814	225.11691	59.496937	3.0409999	-3.0409999	3.0409999	-3.0409999	0.090101942	0.11772443	0.71769959	0.46867663	0.1418751	0.28230041	0.53132337	0.14042531	304.08282	198.57405	60.111198	119.60814	225.11691	59.496937	0.090101942	0.11772443	25.641273	10.400739	4.3936334	17.687666	7.0871611	2.968127	3.6869216	65.745857	29.358141	12.243595	6	0	0	3	17	50.121803	0	0	9.4210396	236.92656	75.864288	27.133842	2.6801	24.136856	18.533098	71.586647	69.21003	6.37115	59.11692	0	169.27551	0	38.839512	12.70793	71.586647	16.663008	74.90731	15.927875	16.000351	158.78867	36.972675	66.223206	122.54	0.78248584	423.69098	583.34344	2.8559999	5.1236582	-255.94397	-2136.7478	-18.696159	-8.6561804	8.6561804	-0.97829998	132.99188	32.575745	-4.410924	75.274689	0.15264122	-9.0514555	1.8535507	7.1190376	10.072444	16.016216	79.685616	4.4282169	-256.52982	-2118.3582	-58.209438	-8.7313004	8.7313004	-0.97105002	0.69657314	9139.9971	4.4747896	4.7135162	-233.52666	-2094.8193	-67.45491	-8.6964798	8.6964798	-1.15982	700.01697	432.25735	267.75961	548.82758	151.18939	1314.4946	814.25696	164.49776	500.23767	0.61749554	0.38250446	0.78402036	0.21597962	1.8778039	1.1631961	437.87158	1.1085805	0.13346285	4.3134327	2.0821495	1.5758078	411.75
0	Clc1cc(c(Cl)cc1C(=O)O)C(=O)O	295	7	0.42857143	0.75	4	2.5928702	7.3271637	291	21	6	18	33.058651	1.8365917	4	4	0.22222222	6	18	2	4	0.22222222	10	0	8.1334114	4.1547008	4.1440558	2.1547005	0	235.02199	14	0	8	2	0	0	0	4	0	0	14	10.878315	4.878315	6.430428	2.9663265	0	0.59167278	4.8073549	68	2.6500683	1.3957863	-1.3957863	0.2097	0.23460241	0	21.987345	0	0	20.648346	29.416998	0	24.509808	59.163895	0	0	0	27.133842	15.535081	0.53257835	0.63682264	0.21507022	0.46742165	0.36317736	0.25235143	105.66105	126.34262	42.668922	92.734268	72.052689	50.065342	1.398	-1.3940001	1.398	-1.3940001	0.20958512	0.23457676	0.53257835	0.63682264	0.21507022	0.46742165	0.36317736	0.25235143	105.66105	126.34262	42.668922	92.734268	72.052689	50.065342	0.20958512	0.23457676	12.071428	4.6799998	2.75	10.842335	4.1662354	2.4314773	3.2265513	24.315172	7.128828	5.0290651	4	0	0	4	8	0	0	0	0	104.23746	29.416998	54.267685	2.4424	0	15.490929	0	50.770454	54.095581	0	0	42.287582	0	78.297287	5.10606	47.724434	0	50.770454	6.37115	7.0012131	35.286369	15.490929	78.297287	74.599998	1.0261075	198.39531	229.04225	2.5139999	0.062872887	-134.80232	-603.56201	-151.06099	-10.59719	10.59719	-1.78596	42.411362	10.23926	-2.8989041	23.966019	0.24917205	-6.7582259	0.63170683	1.6044182	1.5182023	5.7207856	26.864923	0.19045472	-133.44325	-597.28491	-156.28679	-10.77167	10.77167	-1.86524	0.002656891	1925.072	2.8619974	0.066037871	-122.19791	-589.00476	-159.13737	-10.19899	10.19899	-1.68462	360.15656	108.64812	251.50842	187.71469	172.44186	151.89008	350.60275	142.86031	198.71268	0.30166915	0.69833082	0.52120304	0.47879696	0.4217335	0.97347319	195.7402	1.3892498	0.03176209	2.3384008	1.4327821	0.41674796	169.17188
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=C1c2ccccc2c2ccccc21	295	12	0.5	1	6	3.3312049	9.7555866	2525	64	18	49	73.912704	1.5084226	17	3	0.055555556	18	54	5	4	0.074074075	31	0	17.08634	14.428204	10.205546	7.9820509	0	419.44	32	0	26	0	0	0	3	3	0	0	37	21.982399	16.990835	15.575387	11.282823	0	0.37432221	6.2094536	186	1.3259889	2.3166406	-2.3166406	0.1185234	0.15468258	40.451927	70.759781	6.6995511	8.6190128	10.324173	25.899061	0	21.089062	134.80394	0	9.4210396	3.8753545	27.133842	7.7675405	0.79555368	0.55634171	0.10570353	0.20444633	0.44365829	0.098742805	291.84433	204.09077	38.776737	74.999969	162.75351	36.223236	2.316	-2.3150001	2.316	-2.3150001	0.1187392	0.15464363	0.79555368	0.55634171	0.10570353	0.20444633	0.44365829	0.098742805	291.84433	204.09077	38.776737	74.999969	162.75351	36.223236	0.1187392	0.15464363	22.463112	8.8966837	3.5289345	15.025035	5.8667054	2.303772	2.7546077	62.801479	23.140518	11.903124	4	0	0	2	21	36.554882	0	0	9.4210396	241.26971	47.756683	13.566921	3.71769	21.012543	13.274315	47.724434	28.570801	9.5567245	55.931343	0	223.33279	0	2.7567475	12.18165	47.724434	16.663008	49.583344	15.927875	14.371325	211.71822	13.274315	32.897186	82	0.75647122	366.8443	554.46918	4.9330001	7.471982	-222.88788	-1891.8706	93.845779	-8.6025295	8.6025295	-1.4177001	153.48601	56.24984	-0.61893028	65.597183	1.0313233	-8.8809624	-2.6582181	8.4318361	0.65919459	24.834047	66.21611	7.1359997	-223.24196	-1878.5127	49.982632	-8.5456896	8.5456896	-1.49663	0.99472451	5980.2012	3.7759216	7.2703147	-204.08894	-1857.4775	67.506149	-8.7168999	8.7168999	-1.56826	623.81439	350.25491	273.55945	527.06183	96.752556	811.19037	633.29016	76.69545	177.90021	0.56147295	0.43852702	0.84490168	0.15509832	1.3003714	1.0151901	402.38077	1.0865881	0.22619841	3.3573506	2.0664985	1.5967667	386.01562
0	Brc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1	295	11	0.45454547	0.83333331	6	3.1710756	8.0134706	660	25	6	25	50.470753	2.0188301	7	2	0.07692308	6	26	4	3	0.11538462	16	0	10.44532	5.309401	5.6129336	2.3213673	0	311.095	18	1	10	0	0	0	4	3	0	0	19	13.120955	6.2925286	8.5585508	3.2996597	0	0.52150291	5.2479277	90	1.7611339	1.9145887	-1.9145887	0.17212538	0.14265417	8.9517593	17.061544	0	25.857038	6.6995511	25.899061	17.440542	49.019615	43.624847	0	13.296394	13.566921	27.407623	0	0.6342259	0.59043688	0.1646722	0.3657741	0.40956309	0.20110188	157.8112	146.91541	40.974545	91.013702	101.9095	50.039154	1.915	-1.913	1.915	-1.913	0.17232376	0.14270779	0.6342259	0.59043688	0.1646722	0.3657741	0.40956309	0.20110188	157.8112	146.91541	40.974545	91.013702	101.9095	50.039154	0.17232376	0.14270779	14.409972	6.43787	3.9958377	11.616323	5.1189766	3.1450396	3.3035383	32.12355	13.796449	6.550293	4	0	0	3	6	50.121803	0	0	20.786192	109.11104	56.738708	0	0.65630001	36.0215	35.9925	47.724434	0	0	16.663008	0	73.627838	0	72.573059	6.76051	71.586647	16.663008	36.0215	0	23.700081	70.572739	18.104271	45.954094	99.660004	1.02768	248.82491	302.71582	0.98799998	2.8730578	-152.5372	-807.63293	-22.97423	-9.3598204	9.3598204	-1.40588	43.049526	13.371418	-9.2900133	20.538755	0.000262028	-7.0814457	0.45958701	1.6043905	1.4153655	7.0751109	29.82877	2.7028368	-152.606	-806.61865	-42.851429	-9.3607998	9.3607998	-1.40074	0.29472399	5680.7681	4.2732372	3.3744097	-137.688	-787.19055	-43.99213	-9.2955303	9.2955303	-1.47462	460.24268	197.24541	262.99728	296.68005	163.56264	377.72495	503.11377	65.751869	125.38883	0.42856827	0.57143176	0.64461654	0.35538346	0.82070822	1.0931489	253.7908	1.3580301	0.00000474	3.4661932	1.4443229	0.007549109	229.07812
0	O=C(N)c1[nH0][nH0](c2[nH0]c[nH0]c(N)c21)c1ccccc1	295	8	0.5	1	4	2.8383615	8.2322016	642	31	15	29	49.132843	1.6942359	10	4	0.12903225	16	31	1	4	0.12903225	14	0	9.8159046	6.4641018	5.5265899	2.9106836	0	254.25299	19	0	12	0	0	0	6	1	0	0	21	13.405413	7.7067423	9.1815405	4.1498299	0	0.51875818	5.3923173	102	1.7860912	1.981618	-1.981618	0.13643934	0.1839598	0	30.235022	53.930901	35.128139	0	12.949531	0	24.509808	36.764713	0	9.4210396	11.365152	20.21804	6.6511192	0.78777164	0.45166606	0.15853448	0.21222833	0.54833394	0.053693846	189.98962	108.92987	38.23431	51.183842	132.24359	12.949531	1.983	-1.983	1.983	-1.983	0.13615733	0.18406455	0.78777164	0.45166606	0.15853448	0.21222833	0.54833394	0.053693846	189.98962	108.92987	38.23431	51.183842	132.24359	12.949531	0.13615733	0.18406455	13.959184	5.7800002	2.6122448	9.1432381	3.6873486	1.6322491	1.7744371	35.18993	15.19007	6.8406563	4	0	0	2	7	34.353111	0	0	35.484978	106.04153	48.729759	0	0.4966	65.794373	57.269421	0	0	26.618963	0	0	112.04647	0	2.3279202	6.9590302	23.862217	52.010635	0	2.7567475	42.27013	137.89864	5.2587838	0	112.71	0.80024427	241.17346	317.71924	-0.36447001	2.5790503	-140.19719	-859.6983	110.01809	-8.9684696	8.9684696	-0.82893997	53.223526	10.528081	-3.1255558	33.19693	0.09308628	-6.6422234	0.88974768	3.2912054	1.0221493	5.2244754	36.322487	1.7800438	-140.46754	-857.2771	59.272079	-9.2907801	9.2907801	-0.75098997	0.5097391	2597.9128	3.1965334	2.1138499	-123.19696	-831.12323	70.035019	-8.9562597	8.9562597	-1.05363	449.80545	282.11639	167.68904	367.29224	82.513199	559.43683	332.52737	114.42735	226.90942	0.62719649	0.37280351	0.816558	0.18344197	1.2437307	0.73926938	251.34274	1.0977664	0.012527038	3.1776822	1.82297	0.35565972	231.60938
0	O=C1N(c2cc3N(C(=O)Cc3cc2C1)C(=O)C)C(=O)C	295	8	0.5	1	4	2.8894591	8.3738317	733	35	6	32	53.677483	1.6774213	12	4	0.11764706	6	34	4	4	0.11764706	24	0	11.096334	8.5689144	6.2270513	4.0689139	0	272.25998	20	0	14	0	0	0	2	4	0	0	22	14.60193	9.4472294	9.3967543	5.0873537	0	0.49991596	5.4594316	112	1.8116688	1.6817859	-1.6817859	0.14193633	0.16205952	80.149216	39.3325	0	0	51.798122	0	0	16.671984	12.254904	0	0	0	54.267685	0	0.58319658	0.32692707	0.21325399	0.41680342	0.67307293	0.20354944	148.4086	83.194572	54.267685	106.0658	171.27985	51.798122	1.678	-1.684	1.678	-1.684	0.14243147	0.16211401	0.58319658	0.32692707	0.21325399	0.41680342	0.67307293	0.20354944	148.4086	83.194572	54.267685	106.0658	171.27985	51.798122	0.14243147	0.16211401	14.917356	5.3252597	2.390625	10.785209	3.7785637	1.6730638	2.0376298	38.049515	20.910484	7.0012436	4	0	0	0	8	54.267685	0	0	0	126.46796	65.197227	0	0.55773997	6.2486277	21.035135	95.448868	0	6.37115	37.736813	0	35.286369	0	72.165527	7.0184002	95.448868	0	6.2486277	6.37115	5.513495	73.023178	21.035135	66.652031	74.760002	0.80781573	254.47441	337.03229	0.47	5.5383897	-158.37317	-985.98431	-87.660599	-9.17066	9.17066	-0.63414001	60.525791	32.339607	-8.5959311	21.562895	0.00080399	-1.1876847	-1.2418641	4.6193948	0.49431485	3.2449572	30.158827	4.8762941	-158.81339	-981.24835	-111.94682	-9.1996899	9.1996899	-0.73338997	1.0551624	3073.7725	3.3600361	5.1787992	-144.98656	-963.1972	-133.63048	-9.1208801	9.1208801	-0.63018	460.38318	317.38403	142.99913	303.4834	156.89977	532.57043	240.81053	174.3849	291.75989	0.68939108	0.31060895	0.65919745	0.34080255	1.1567982	0.52306545	264.45703	1.0994157	0.024162078	2.9105947	2.043241	0.45242739	247.64062
0	O=C(O)C1NCC2=NC3=CCC=CC3=C2C1	295.5	8	0.5	1	4	2.7481949	7.7060723	408	25	0	27	43.308666	1.6040246	11	2	0.068965517	0	29	5	2	0.068965517	24	0	8.6036406	6.8009648	5.2485538	3.7313805	0	215.23199	16	0	12	0	0	0	2	2	0	0	18	11.120955	7.7067423	7.7540202	4.8745747	0	0.58587331	5.1699252	88	1.7175431	1.3389317	-1.3389317	0.20694053	0.24652813	48.982697	33.606606	8.6190128	0	10.324173	14.708499	0	10.909853	36.764713	0	0	0	19.386389	7.7675405	0.72687107	0.39162976	0.14211546	0.27312893	0.60837024	0.13101345	138.88289	74.828491	27.153929	52.1866	116.24099	25.032671	1.3380001	-1.339	1.3380001	-1.339	0.20702541	0.24645257	0.72687107	0.39162976	0.14211546	0.27312893	0.60837024	0.13101345	138.88289	74.828491	27.153929	52.1866	116.24099	25.032671	0.20702541	0.24645257	11.111111	4.3491125	1.9660494	8.1385546	3.1130788	1.3830564	1.5834976	32.258724	14.963277	5.8349338	4	0	0	3	9	5.6825762	0	0	0	110.45861	28.107601	32.816418	0.84209001	18.01075	10.502212	27.844185	43.824806	0	25.913427	18.868406	52.929554	18.868406	0	6.0027499	23.862217	16.78553	43.395977	13.109866	18.868406	71.797958	28.94179	0	61.689999	0.76829588	191.06949	280.14206	0.178	4.3656387	-118.84447	-688.51862	6.50067	-9.2642403	8.5507803	-5.4018998	108.43742	38.825191	-0.76213056	21.05653	2.8484757	-4.395997	-3.6646945	28.306316	54.697479	21.065596	21.818661	4.3843279	-119.12538	-684.02997	-11.87559	-9.2589598	8.6443996	-5.51126	0.65125877	1801.2554	2.8929055	4.4248462	-108.48543	-671.94415	-11.9799	-9.4402504	8.7078695	-5.5763102	394.853	232.82124	162.03175	289.80713	105.04586	321.75894	223.76585	70.78949	97.993103	0.58964032	0.41035968	0.73396212	0.26603791	0.81488293	0.56670672	220.5184	1.0519166	0.083548978	2.7231088	1.4193692	0.78711027	204.60938
0	FC(F)(F)C=1N2N=C(N)C(=NN=C3=CC=CC=C3OC)C2=NC(=O)C=1	295.5	11	0.45454547	0.83333331	6	3.3326528	9.0023594	1487	41	0	35	70.737991	2.0210855	10	5	0.13513513	0	37	9	7	0.1891892	28	0	12.650559	7.8867512	6.7920666	3.1547005	0	351.26801	25	0	14	0	3	0	6	2	0	0	27	18.189871	9.0769854	11.80788	4.4216685	0	0.42433795	5.7548876	134	1.6607985	2.4130065	-2.4130065	0.18006925	0.15764654	37.25256	34.123089	8.458519	53.018253	0	12.949531	9.0455017	31.209358	24.509808	28.263119	41.408482	0	13.566921	9.1548758	0.85240024	0.48888487	0.074999325	0.14759977	0.51111513	0.072600447	258.24319	148.11256	22.721796	44.716831	154.84746	21.995033	2.4130001	-2.411	2.4130001	-2.411	0.18027352	0.15761095	0.85240024	0.48888487	0.074999325	0.14759977	0.51111513	0.072600447	258.24319	148.11256	22.721796	44.716831	154.84746	21.995033	0.18027352	0.15761095	19.753086	7.9349999	4.2958579	13.769859	5.4410052	2.9093063	2.996875	41.18293	21.375071	7.9210715	5	0	0	1	10	47.512615	0	0	17.742489	159.47231	66.391586	0	1.1343	32.897186	24.964205	34.862103	0	0	110.15859	0	88.215919	0	44.880341	8.3713398	34.862103	114.65668	7.7595162	8.0001755	32.897186	88.215919	14.202898	35.383869	105	0.91574991	302.96002	383.58505	3.8687601	11.99967	-228.20084	-1402.5638	-4.24753	-8.7772799	8.6374702	-5.9506898	82.842201	39.503986	-0.01951232	38.873497	0.002147432	-2.8476429	0.52747291	3.5683155	0.60303265	0.36678347	38.893009	10.761379	-227.80197	-1403.3494	-60.699539	-9.1597996	8.4545202	-5.7717199	0.70721292	5948.6387	4.1151862	7.9564376	-203.3951	-1355.8654	-50.30262	-9.0354004	8.9601803	-6.1501999	539.12073	284.79968	254.32106	466.18246	72.938255	687.22162	613.16809	30.478611	74.053528	0.52826697	0.47173303	0.86470884	0.13529113	1.2747082	1.1373483	313.41348	1.2539687	0.008006968	3.9219537	1.9262805	0.35094294	280.125
0	[Cl+3]([O-])([O-])([O-])[O-].O=C(O)c1cc([o+]c(c1)c1ccccc1)c1ccccc1	295.5	10	0.89999998	9	1	3.0529168	8.567627	920	31	18	39	63.314835	1.6234573	13	4	0.1	18	40	1	4	0.1	21	0	13.9588	9.9282036	8.4136868	5.7260675	0	376.74799	26	0	18	1	0	0	0	7	0	0	27	19.15649	11.949383	12.237184	8.2659864	0	0.40176207	5.7548876	128	0.0000000201	2.3403034	-2.3403034	0.15563674	0.13993214	0	82.320061	0	0	10.324173	14.708499	16.917038	49.019615	73.529427	14.74075	0	67.279411	13.566921	7.7675405	0.62714595	0.64511937	0.25305709	0.37285405	0.35488063	0.11979695	219.60985	225.90366	88.613869	130.56358	124.26977	41.949711	2.3429999	-2.342	2.3429999	-2.342	0.15535638	0.13962425	0.62714595	0.64511937	0.25305709	0.37285405	0.35488063	0.11979695	219.60985	225.90366	88.613869	130.56358	124.26977	41.949711	0.15535638	0.13962425	22.29081	10.518627	8.2799997	16.918409	7.8890243	6.15731	5.1334515	48.142307	22.597691	9.3111429	6	0	2	2	16	64.77565	0	17.244507	0	211.0683	31.625538	27.133842	4.1177001	0	7.7454643	100.00406	25.385227	27.047791	9.5073462	0	228.987	0	0	8.3692303	133.37363	0	25.385227	3.185575	17.268791	211.71822	7.7454643	0	118.72	0.85501695	350.17343	440.6322	6.0279999	17.262943	-220.27647	-1476.7714	233.33803	-10.33741	10.33741	-3.3342299	61.923233	6.5971394	-16.982058	42.376114	0.035084274	-37.992462	-0.35599846	6.0311942	11.722516	7.2397022	59.35817	18.028982	-219.89743	-1459.4684	302.4679	-10.00642	10.00642	-3.3670199	4.6483803	5524.728	3.8293934	17.649843	-203.71404	-1470.9397	-69.016121	-10.55494	10.55494	-3.50105	566.51166	235.37198	331.13968	371.22525	195.28639	551.47656	775.52911	95.767685	224.05255	0.41547596	0.58452404	0.65528262	0.34471735	0.9734602	1.3689553	356.80096	1.1812596	0.11536407	3.1692495	2.3973951	1.0764446	318.9375
0	Clc1cc(Cl)c(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C)cc1Cl	296	11	0.45454547	0.83333331	6	3.2858624	8.7497158	1210	38	11	34	61.352356	1.8044811	11	5	0.1388889	11	36	3	6	0.16666667	22	0	14.447149	8.2320509	7.6868138	3.7320509	0	369.64301	23	0	14	3	0	0	6	0	0	0	25	16.723249	9.3174725	10.863081	4.9375238	0	0.45137304	5.643856	124	1.5948435	1.5145981	-1.5145981	0.12217221	0.18714119	38.991417	26.355398	23.937576	29.080677	0	0	0	74.260063	88.745842	18.842079	9.4210396	5.6825762	6.6511192	0	0.96169275	0.63236982	0.038307235	0.038307235	0.36763015	0	309.63409	203.60272	12.333695	12.333695	118.36507	0	1.512	-1.512	1.512	-1.512	0.1223545	0.18716931	0.96169275	0.63236982	0.038307235	0.038307235	0.36763015	0	309.63409	203.60272	12.333695	12.333695	118.36507	0	0.1223545	0.18716931	17.811199	7.0869246	3.6651394	15.430884	6.0975833	3.1370339	4.0909176	45.114723	17.245277	8.9626284	4	0	0	1	11	33.945694	0	0	17.742489	208.54747	49.179329	0	5.8866	32.897186	21.196325	0	0	0	50.111546	0	66.188118	0	194.2673	9.6023397	0	68.551125	0	0	23.427902	85.826744	2.7567475	184.09796	80.919998	0.90768951	321.9678	407.23508	4.1739998	5.5129933	-186.5959	-1159.9243	151.71706	-8.4340801	8.4340801	-1.09709	53.237698	10.579104	0.25755134	33.595921	0.031869628	-0.48488742	-0.72322625	4.0170441	0.3960768	5.7369857	33.338371	5.721777	-184.31026	-1157.1437	96.656548	-8.9496498	8.9496498	-1.22728	0.2907148	6634.541	4.2365685	4.4781909	-162.58487	-1125.4579	109.7033	-8.5149899	8.5149899	-1.14177	575.61664	262.19495	313.42172	556.12323	19.493397	396.43875	473.89365	51.226784	77.454895	0.45550269	0.54449731	0.96613479	0.033865239	0.68872005	0.82327992	342.98206	1.2410635	0.015939789	3.7997572	2.0852325	0.47973031	297.84375
0	O=C1N2c3ccccc3N(C)C2=C(C#N)c2c[nH0]ccc12	296	8	0.375	0.60000002	5	2.7667637	8.5451345	771	42	12	31	48.360806	1.5600259	10	2	0.05882353	12	34	2	2	0.05882353	19	1	11.238555	9.0414515	6.4974103	3.9880338	0	274.28299	21	0	16	0	0	0	4	1	0	0	24	14.560114	10.698306	10.236382	5.7079082	0	0.49641782	5.5849624	120	1.7040684	1.443572	-1.443572	0.18346967	0.1846948	55.196079	40.974331	31.490068	0	0	12.949531	0	60.003403	24.509808	0	17.742489	0	19.249496	0	0.87715697	0.46355644	0.073439069	0.12284303	0.53644353	0.049403965	229.91618	121.5052	19.249496	32.199028	140.61002	12.949531	1.4450001	-1.4450001	1.4450001	-1.4450001	0.183391	0.18477508	0.87715697	0.46355644	0.073439069	0.12284303	0.53644353	0.049403965	229.91618	121.5052	19.249496	32.199028	140.61002	12.949531	0.183391	0.18477508	14.583333	5.5709877	2.0663266	9.0625706	3.3703854	1.2244002	1.4544932	40.02993	17.83007	7.730453	3	0	0	0	12	36.991985	0	0	0	180.46606	37.539196	0	2.3839841	6.2486277	22.044313	0	47.661102	30.233366	35.225109	0	125.83021	0	5.513495	7.8424501	23.862217	47.844887	6.2486277	25.300816	8.69907	122.64464	5.2587838	32.897186	60.23	0.75935376	262.1152	361.20581	1.779	5.2563858	-144.44807	-953.96021	115.98863	-8.3754997	8.3754997	-0.91141999	87.477623	37.311741	-1.5596261	44.731956	0.000173858	-2.1779628	-1.3755939	5.2374411	0.52499217	1.5718994	46.291584	5.107542	-144.61691	-950.09137	82.895157	-8.3690205	8.3690205	-0.9648	0.31080407	2840.8794	3.2183032	5.0938606	-129.66849	-927.4826	76.505501	-8.4243898	8.4243898	-1.1380399	462.44681	278.89822	183.54858	410.03314	52.413666	403.0079	265.22772	95.349625	137.78021	0.60309255	0.39690748	0.8866601	0.11333989	0.87146872	0.57353127	271.55054	1.0369254	0.005582186	3.0251548	2.0348175	0.2260215	264.51562
0	ClC(=Cc1ccc(cc1)C=C(Cl)c1ccc(C#N)cc1[N+](=O)[O-])c1ccc(C#N)cc1[N+](=O)[O-]	296	19	0.47368422	0.89999998	10	3.982908	9.8484983	4053	55	18	46	83.0252	1.8048956	12	8	0.16666667	18	48	4	10	0.20833333	24	2	18.617838	12.928204	10.210752	7.4521356	0	491.28998	34	0	24	2	0	0	4	4	0	0	36	24.827698	15.672997	16.226784	10.681803	0	0.33644459	6.1699252	172	1.4506036	2.0920234	-2.0920234	0.13422512	0.12347527	24.509808	117.71336	0	0	0	13.399102	0	77.946503	108.18351	0	35.484978	0	67.862099	0	0.81743133	0.65036511	0.15246505	0.18256867	0.34963492	0.03010362	363.83817	289.47708	67.862099	81.2612	155.62227	13.399102	2.0899999	-2.0899999	2.0899999	-2.0899999	0.13444977	0.12344497	0.81743133	0.65036511	0.15246505	0.18256867	0.34963492	0.03010362	363.83817	289.47708	67.862099	81.2612	155.62227	13.399102	0.13444977	0.12344497	28.569445	13.5168	7.75	20.299194	9.4968042	5.402235	5.6699257	62.209515	17.790483	12.742946	2	0	0	0	26	35.484978	0	0	0	319.81165	81.2612	0	6.7201681	0	14.171232	0	197.19221	19.113449	0	0	183.43306	35.286369	83.810783	12.95128	14.171232	62.118713	101.87002	52.316944	12.514709	176.43184	35.286369	78.297287	139.22	0.85396123	445.09937	575.30713	7.7160001	6.3799934	-263.8446	-1881.5021	178.77985	-9.5797195	9.5797195	-1.53976	105.68961	9.0032635	-4.6511145	56.449741	0.072662927	-11.522958	1.6839852	5.498415	0.58429837	32.981541	61.100857	6.7568159	-262.44196	-1865.1743	189.11285	-9.6690302	9.6690302	-1.71746	1.6839957	16922.551	5.8689981	5.9182034	-237.42055	-1841.1064	160.42891	-9.6010904	9.6010904	-1.6267101	751.97412	304.98825	446.98584	612.93579	139.03833	637.42542	934.20044	141.9976	296.77499	0.40558344	0.59441656	0.81510222	0.18489777	0.84766942	1.2423306	465.0163	1.1883054	0.037664987	5.661593	1.2905502	1.0987719	413.4375
0	NCCNc1[nH0]c[nH0]c2[nH0]([nH0]cc21)C	297	8	0.5	1	4	2.7140949	7.3034401	300	19	9	26	39.682106	1.5262349	12	5	0.18518518	10	27	0	5	0.18518518	17	0	7.9351187	5.0689139	4.3931074	1.2886752	0	192.226	14	0	8	0	0	0	6	0	0	0	15	9.9662552	5.5604777	6.8256984	1.5749149	0	0.61744827	4.9068904	70	1.9288416	1.4659231	-1.4659231	0.11097639	0.22427218	79.481041	23.219841	62.549915	11.190562	0	0	0	0	0	0	9.4210396	11.365152	0.13689101	6.6511192	0.9110207	0.13515735	0.088979304	0.088979304	0.86484265	0	185.8624	27.574202	18.153162	18.153162	176.44136	0	1.464	-1.465	1.464	-1.465	0.11133879	0.22457337	0.9110207	0.13515735	0.088979304	0.088979304	0.86484265	0	185.8624	27.574202	18.153162	18.153162	176.44136	0	0.11133879	0.22457337	10.515555	4.6799998	2.1728394	7.6689482	3.3215415	1.5101768	1.8194808	28.681517	17.738483	5.1809664	4	0	0	2	6	20.786192	0	0	5.6825762	121.79704	22.381124	17.742489	0.093099996	32.897186	70.021385	0	36.879158	0	0	0	38.288162	0	35.225109	5.41291	0	52.010635	0	0	57.524132	33.999886	36.879158	32.897186	81.650002	0.7626785	204.01556	252.04066	-1.51847	0.7030825	-105.32323	-578.26001	108.56952	-8.8400402	8.8400402	-0.19599	20.979612	7.2949991	-0.92260367	18.064808	0.000124173	-2.9065514	0.14107004	1.2029241	0.54382318	-5.7243133	18.987411	0.75594246	-105.59742	-577.60516	67.622818	-9.1867104	9.1867104	-0.36938	0.10736845	1795.1556	3.0559411	0.87597716	-91.279617	-556.63483	74.575142	-8.7178402	8.7178402	-0.38931999	405.74854	345.52795	60.220577	365.45117	40.297379	505.85294	88.223145	285.30737	417.62979	0.85158151	0.14841847	0.90068388	0.099316135	1.2467153	0.21743307	221.5195	1.0379199	0.021597359	3.2879999	1.331093	0.48320577	185.20312
0	Cl.NCCC[nH0]1c[nH0]c2c1cc[nH0]c2N	297	8	1	0	0	2.743655	7.2959661	303	19	9	29	47.439514	1.6358453	14	5	0.1724138	10	29	0	5	0.1724138	19	0	9.0744572	5.3533711	4.5805769	2.1220086	0	227.69899	15	0	9	1	0	0	5	0	0	0	15	9.9662552	5.9746914	6.8256984	2.5749149	0	0.56650949	4.9068904	70	0.0000000524	1.6101289	-1.6101289	0.090303123	0.20490569	55.530556	36.467251	64.604919	0	0	0	0	34.14854	0	36.07946	0	11.365152	6.6511192	6.6511192	0.90191817	0.3773205	0.098081812	0.098081812	0.62267953	0	226.83072	94.895393	24.667391	24.667391	156.60272	0	1.6059999	-1.6109999	1.6059999	-1.6109999	0.090286426	0.20484172	0.90191817	0.3773205	0.098081812	0.098081812	0.62267953	0	226.83072	94.895393	24.667391	24.667391	156.60272	0	0.090286426	0.20484172	13.066667	5.915	2.7654321	10.913424	4.8716626	2.2516897	3.5444348	32.855103	19.024899	6.1479177	3	0	0	2	7	11.365152	0	0	17.742489	158.47472	24.589664	17.742489	1.4306999	65.794373	35.47015	0	18.439579	0	0	0	55.931343	18.868406	73.26899	6.2781801	0	35.47015	0	0	39.513382	121.84824	18.439579	52.501492	82.75	0.78785437	251.49812	289.01154	0.99252999	2.9601691	-119.39137	-647.60669	45.511101	-8.3312101	8.3312101	-0.00061	20.670561	6.7979765	0.8241241	18.040098	0.01137642	-2.5989013	-0.096694656	4.0134878	3.6150978	-8.0956831	17.215975	3.7794886	-118.81175	-643.85175	31.19125	-8.62008	8.62008	-0.22695	0.49628249	3737.8723	4.0516477	2.9512923	-104.52692	-626.1535	22.760651	-8.4050303	8.4050303	-0.22205	473.83215	311.0593	162.77286	430.32062	43.511509	499.56122	262.22705	148.28644	237.33415	0.65647572	0.34352431	0.90817106	0.09182895	1.0543	0.55341762	268.59637	1.0859778	0.058686607	3.3604772	1.4015381	0.81408632	209.67188
0	O=C1N=C2N(N=C(N)C2=NN=C2=CC=CC(C)=C2)C(=C1)c1ccccc1	297	13	0.46153846	0.85714287	7	3.4571946	9.1068983	1692	41	6	41	64.835876	1.5813628	15	4	0.090909094	6	44	9	6	0.13636364	29	0	13.99517	10.773502	8.0174475	5.559401	0	343.37	26	0	19	0	0	0	6	1	0	0	29	18.095648	12.68987	12.614194	7.8433366	0	0.42228913	5.8579812	140	1.3936195	1.9706682	-1.9706682	0.13914591	0.19303201	27.259602	49.353413	0	46.318703	0	12.949531	0	52.165577	85.784325	28.263119	5.6825762	0	13.566921	6.6511192	0.8988778	0.58572143	0.061641328	0.10112222	0.41427857	0.039480895	294.8273	192.11363	20.21804	33.167572	135.88124	12.949531	1.97	-1.971	1.97	-1.971	0.13908629	0.19279553	0.8988778	0.58572143	0.061641328	0.10112222	0.41427857	0.039480895	294.8273	192.11363	20.21804	33.167572	135.88124	12.949531	0.13908629	0.19279553	19.322235	8.56633	4.3795042	12.606512	5.4841452	2.7658937	2.6590745	50.843895	21.316105	9.655426	5	0	0	1	13	47.512615	0	0	17.742489	191.91048	55.42931	0	2.1452	32.897186	17.204689	23.862217	0	3.185575	69.960129	0	179.18858	0	33.326015	10.26594	23.862217	69.776344	0	6.37115	35.653934	176.43184	14.202898	33.326015	95.769997	0.75625223	327.99487	454.04163	4.9029999	6.5291166	-181.90492	-1280.0559	203.51724	-8.8146801	8.6596804	-5.9005699	93.022537	34.13456	-1.1638169	47.192181	0.014062249	-6.2846646	-0.06516403	4.7500644	0.57863539	6.9968328	48.355999	5.6720724	-182.21721	-1279.6271	138.41983	-9.0582895	8.7449598	-5.9050498	0.37647069	6804.6357	4.4516525	5.4916306	-162.37784	-1247.494	152.939	-8.7631998	8.6595097	-5.8410001	613.60565	344.25168	269.354	544.78009	68.825554	678.17578	530.89673	74.897675	147.27907	0.56103081	0.43896922	0.88783425	0.11216577	1.1052307	0.86520833	356.45697	1.0542928	0.021071738	4.719728	1.8062209	0.68512082	325.6875
0	Clc1ccc(Nc2[nH0]c(N)[nH0][nH0]c2c2ccccc2)cc1	297	11	0.45454547	0.83333331	6	3.1812451	8.4974298	942	30	18	33	53.232456	1.6131047	12	4	0.11428571	18	35	0	4	0.11428571	17	0	11.749037	8.1961527	6.6820998	4.2320509	0	297.74899	21	0	15	1	0	0	5	0	0	0	23	14.656489	9.828063	10.220346	6.1161566	0	0.48250595	5.523562	108	1.5866593	1.5125352	-1.5125352	0.14590117	0.1779722	13.427837	38.388474	43.747154	0	15.681574	0	0	49.019615	90.856468	18.842079	0	5.8194671	6.6511192	0	0.90032297	0.60611993	0.044154018	0.099677026	0.39388007	0.055523012	254.28163	171.18875	12.470587	28.152161	111.24504	15.681574	1.511	-1.511	1.511	-1.511	0.14626075	0.17802779	0.90032297	0.60611993	0.044154018	0.099677026	0.39388007	0.055523012	254.28163	171.18875	12.470587	28.152161	111.24504	15.681574	0.14626075	0.17802779	15.879017	7.5130072	4.260355	11.629207	5.4092517	3.027334	2.9954908	42.081516	16.178484	8.2536974	3	0	0	2	12	24.524654	0	0	23.425066	178.58669	40.27124	0	3.5441	32.897186	68.122292	0	0	0	0	0	168.23158	0	46.132404	8.4750099	0	50.111546	0	0	34.437439	191.68585	0	39.148643	76.720001	0.78833532	282.43378	377.69333	3.87553	1.2561266	-151.41754	-965.23193	126.28501	-8.5476303	8.5476303	-0.55328	77.30265	14.920177	-1.4201112	43.070576	0.065919608	-2.2470393	-1.4947438	6.004271	0.55403894	14.736454	44.490688	2.2742915	-150.74261	-960.03741	95.525513	-8.8961096	8.8961096	-0.80202001	0.27285543	4475.5122	3.8770037	1.9292541	-133.91025	-937.30334	105.29896	-8.5881701	8.5881701	-0.77201003	525.94757	261.26273	264.68484	492.2092	33.738361	394.76797	399.93878	3.4221103	5.1708088	0.49674672	0.50325328	0.93585223	0.06414777	0.7505843	0.76041573	303.05206	1.0858083	0.066721939	3.0526114	2.2825851	0.78850752	274.21875
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1c[nH]c2ccccc21	297	13	0.46153846	0.85714287	7	3.4093947	9.4455261	2100	53	15	45	72.271004	1.6060224	16	4	0.081632651	16	49	5	5	0.10204082	28	0	15.43164	12.273502	9.032897	6.2707257	0	384.39499	29	0	22	0	0	0	4	3	0	0	33	20.120592	14.421921	14.058551	8.8577385	0	0.39679351	6.044394	164	1.3379307	2.4305356	-2.4305356	0.11272614	0.1481429	66.105934	62.229012	6.6995511	17.238026	10.324173	25.899061	0	36.764713	73.529427	0	9.4210396	3.8753545	27.133842	7.9044313	0.78354496	0.45697948	0.11210278	0.21645504	0.54302049	0.10435227	271.9877	158.6288	38.913628	75.136864	188.49576	36.223236	2.4289999	-2.4300001	2.4289999	-2.4300001	0.11280362	0.14814815	0.78354496	0.45697948	0.11210278	0.21645504	0.54302049	0.10435227	271.9877	158.6288	38.913628	75.136864	188.49576	36.223236	0.11280362	0.14814815	20.877869	8.5014582	3.6512346	13.919992	5.5786266	2.3678374	2.6777391	56.194687	22.707312	10.682046	4	0	0	3	16	36.554882	0	0	15.103616	207.51811	54.456234	13.566921	2.9828	21.012543	13.274315	64.509964	25.385227	6.37115	55.931343	0	168.32036	17.643185	2.7567475	11.12542	47.724434	16.663008	63.1833	12.7423	12.717277	158.35983	30.9175	32.897186	97.790001	0.77073365	347.12454	498.73911	3.4749999	6.1468105	-209.08339	-1604.819	72.879929	-8.1908503	8.1908503	-0.91158998	99.217148	27.691734	0.19170013	51.331711	0.038518753	-9.3502073	0.10113735	4.6832757	0.51054043	15.370772	51.140011	5.6217747	-209.48857	-1590.3754	22.581511	-8.3766699	8.3766699	-0.94177002	1.0414107	6404.1426	4.0817051	6.1797633	-189.94078	-1567.0624	25.692369	-8.2230396	8.2230396	-0.98100001	612.53479	387.04565	225.48912	506.67789	105.8569	940.13391	547.93854	161.55655	392.19537	0.6318754	0.3681246	0.82718223	0.17281777	1.5348253	0.89454275	379.07629	1.0899025	0.11236459	3.7793875	2.1637781	1.2668819	352.6875
0	O=C1N(c2ccccc2)c2ccccc2C=2Nc3ccccc3N=C(C)C=21	298	11	0.45454547	0.83333331	6	3.145992	9.2645111	1583	54	18	44	61.931309	1.4075298	17	2	0.041666668	18	48	3	2	0.041666668	27	0	14.808229	13.005553	8.8875427	7.0653839	0	351.409	27	0	23	0	0	0	3	1	0	0	31	18.380104	15.38854	13.237184	10.02684	0	0.41972107	5.9541965	152	1.4679466	1.7318772	-1.7318772	0.15395305	0.15954047	28.403799	84.456764	8.6190128	0	0	12.949531	0	80.022194	98.03923	0	0	0	19.386389	0	0.90256655	0.59494287	0.058414388	0.097433463	0.4050571	0.039019078	299.54102	197.44781	19.386389	32.335918	134.42911	12.949531	1.733	-1.735	1.733	-1.735	0.15406808	0.15907781	0.90256655	0.59494287	0.058414388	0.097433463	0.4050571	0.039019078	299.54102	197.44781	19.386389	32.335918	134.42911	12.949531	0.15406808	0.15907781	18.992716	8.0246916	3.4380164	12.592427	5.2284451	2.2110326	2.4384747	55.91748	23.50252	10.525501	2	0	0	1	16	19.249496	0	0	5.6825762	239.33595	53.146839	0	5.2940998	3.1243138	26.026281	23.862217	0	3.185575	19.971104	0	232.11815	0	44.353004	10.97837	23.862217	16.78553	3.1243138	6.37115	31.794489	229.36139	8.0155315	33.326015	44.700001	0.71411461	331.87692	492.09045	4.1630001	5.3353338	-178.53593	-1408.7694	110.89204	-8.3789902	8.3789902	-1.02744	139.66859	16.756718	0.17872737	73.486832	0.53699934	-2.7167475	1.9000448	7.2024956	0.24739966	39.785503	73.308105	5.3684912	-178.73177	-1402.2692	91.480827	-8.4850798	8.4850798	-1.07974	0.66182411	5120.9863	3.8174238	5.0784369	-163.28128	-1378.4786	80.320518	-8.4660797	8.4660797	-1.16697	587.03113	337.992	249.03914	558.78864	28.24254	585.74017	432.08292	88.952873	153.65724	0.57576501	0.42423496	0.95188922	0.048110805	0.99780083	0.73604769	357.19458	1.0309027	0.09406478	3.5743618	2.1781526	1.0962561	340.875
0	O=[N+]([O-])c1cc(C#N)ccc1C=Cc1cccc(c1)C=Cc1ccc(C#N)cc1[N+](=O)[O-]	298	18	0.5	1	9	3.9145432	9.683301	3439	49	18	46	74.741783	1.6248213	14	8	0.16666667	18	48	4	10	0.20833333	24	2	16.504751	13.082904	9.2435265	7.6188021	0	422.39999	32	0	24	0	0	0	4	4	0	0	34	23.087212	15.93251	15.405417	11.015136	0	0.35236704	6.0874629	160	1.4331973	2.0643704	-2.0643704	0.13534312	0.12512949	24.509808	117.20464	0	0	0	13.399102	0	90.201408	61.274521	0	35.484978	0	67.862099	0	0.80177128	0.62161571	0.16554293	0.19822872	0.37838429	0.032685794	328.67535	254.823	67.862099	81.2612	155.11356	13.399102	2.063	-2.0639999	2.063	-2.0639999	0.13523994	0.125	0.80177128	0.62161571	0.16554293	0.19822872	0.37838429	0.032685794	328.67535	254.823	67.862099	81.2612	155.11356	13.399102	0.13523994	0.125	26.602076	13.185255	7.7586207	16.705774	8.1434898	4.7357683	4.2513533	59.183102	19.136898	11.776526	2	0	0	0	24	35.484978	0	0	0	283.22525	81.2612	0	5.5871682	0	14.171232	0	197.19221	19.113449	0	0	176.43184	70.572739	5.513495	11.99208	14.171232	62.118713	101.87002	52.316944	5.513495	176.43184	70.572739	0	139.22	0.77733469	409.93655	543.39526	6.4109998	5.5568957	-232.63391	-1635.17	181.95097	-9.4563599	9.4563599	-1.6296999	98.171745	7.1929035	-3.2177193	60.067375	0.072728902	-10.468694	1.6688647	5.579102	0.61046147	23.590775	63.285095	5.6051183	-232.91948	-1620.703	198.04845	-9.6314602	9.6314602	-1.51679	1.8264942	15475.18	6.052794	5.3363142	-211.29483	-1596.1689	165.8687	-9.7389202	9.7389202	-1.63507	708.06866	319.67471	388.39395	558.55927	149.50945	659.48895	801.64514	68.719231	142.15616	0.45147419	0.54852581	0.78884894	0.21115105	0.93139124	1.1321573	435.93976	1.0742966	0.007276578	5.369216	1.9694915	0.45800948	393.1875
0	[S+2]([O-])([O-])(Cc1c(C)cc(C)cc1C)Cc1c(C)cc(C)cc1C	298.5	12	0.5	1	6	3.2797024	8.7580118	1200	36	12	49	64.470787	1.3157303	26	10	0.2	12	50	0	10	0.2	38	0	15.764856	13.723615	9.748559	7.0165076	0	330.492	23	0	20	0	0	0	0	2	0	1	24	17.361443	14.861443	10.587025	8.8799181	0	0.43892586	5.5849624	120	1.9863744	1.8171036	-1.8171036	0.10688479	0.26314449	76.776947	21.478622	17.061544	21.35475	0	0	0	125.7373	49.019615	0	6.5127993	0	0	32.016521	0.90851325	0.6094622	0.09148673	0.09148673	0.3905378	0	317.94159	213.28624	32.016521	32.016521	136.67186	0	1.818	-1.818	1.818	-1.818	0.10671067	0.26292628	0.90851325	0.6094622	0.09148673	0.09148673	0.3905378	0	317.94159	213.28624	32.016521	32.016521	136.67186	0	0.10671067	0.26292628	19.326389	7.4861112	4.9886622	16.701962	6.4242435	4.2583175	4.6651073	57.040619	34.899384	9.7957239	2	0	0	0	20	32.016521	0	0	0	292.92212	6.5127993	0	5.1849198	0	48.171688	6.8792672	0	25.4846	0	0	70.572739	0	234.42322	9.8043804	48.171688	0	0	25.4846	0	105.03986	0	206.83536	34.139999	0.69087458	349.9581	478.36755	4.954	3.1694608	-162.78249	-1274.5349	-53.361919	-9.0831203	9.0831203	-0.79662001	57.358849	5.7892432	-6.8315744	41.063446	0.063361496	-16.508581	1.0608197	7.0761232	0.57134813	2.3058574	47.89502	4.9301596	-164.47025	-1248.4064	81.54258	-9.1905003	9.1905003	-1.8132401	2.123167	5073.7275	3.9181683	4.1593299	-153.69212	-1242.7457	-59.864578	-9.0232201	9.0232201	-0.44876	587.8902	366.95874	220.93149	563.06018	24.830029	667.13098	401.65344	146.02725	265.47754	0.62419599	0.37580398	0.95776415	0.042235825	1.1347884	0.68321162	382.13763	0.96357739	0.088405728	3.9960716	1.8433148	1.1881559	342.98438
0	O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)OCCNc1[nH0]c[nH0]c2[nH0]([nH0]cc21)C	299	14	0.5	1	7	3.6888678	9.2948875	2346	43	15	41	77.789299	1.8972999	13	9	0.20930232	16	43	3	9	0.20930232	24	0	14.433736	8.8009653	7.8413439	3.270726	0	387.31198	28	0	15	0	0	0	7	6	0	0	30	20.258783	9.9911995	13.363081	4.357738	0	0.38983503	5.9068904	144	1.4167638	2.7388301	-2.7388301	0.10744621	0.11324028	82.267754	82.017578	45.31189	11.190562	0	28.107601	0	0	0	0	9.4210396	11.365152	81.56591	2.503756	0.6507647	0.29641128	0.26977944	0.3492353	0.70358872	0.079455838	230.20882	104.85586	95.434814	123.54242	248.89539	28.107601	2.7360001	-2.7360001	2.7360001	-2.7360001	0.10745614	0.11330409	0.6507647	0.29641128	0.26977944	0.3492353	0.70358872	0.079455838	230.20882	104.85586	95.434814	123.54242	248.89539	28.107601	0.10745614	0.11330409	22.68	10.346939	5.7956104	15.823056	7.1142836	3.9437106	4.0203466	47.580311	24.877691	9.2208672	4	0	0	1	12	34.353111	0	0	5.6825762	181.24609	120.85458	0	1.8078001	0	91.938087	10.999887	141.23586	27.047791	0	0	91.217712	0	40.738602	9.5108004	49.033337	52.010635	101.87002	3.185575	30.14044	86.929436	47.111301	32.897186	173.57001	0.88748217	353.75125	436.41666	0.93553001	4.348248	-236.80913	-1576.0708	73.886841	-9.1813498	9.1813498	-2.0773399	60.994484	16.481501	-14.709466	39.283142	0.065379143	-11.32868	1.954408	3.2964828	1.0314456	-0.086427778	53.992607	4.1103101	-237.43356	-1557.0662	57.071018	-9.3336496	9.3336496	-2.1340599	0.90586323	10127.226	5.1134586	4.5456357	-211.07375	-1535.2806	13.53567	-9.1145897	9.1145897	-2.1115699	615.1886	408.39059	206.79799	400.4155	214.7731	1117.3567	565.79932	201.59261	551.55737	0.66384619	0.33615381	0.65088248	0.34911749	1.8162831	0.91971684	368.17935	1.2456892	0.021416603	4.8147144	1.6539674	0.70460516	310.92188
0	Clc1ccc(C=C(C#N)C2=NC(=O)C=3C=CC=CC=3=N2)c(Cl)c1	299	12	0.5	1	6	3.2992957	8.7558994	1204	37	6	31	53.338329	1.7205913	8	3	0.090909094	6	33	7	4	0.12121212	19	1	13.136478	9.1188021	7.3487859	4.8927345	0	341.177	23	0	17	2	0	0	3	1	0	0	25	16.396976	10.982763	11.079719	7.0075679	0	0.45137304	5.643856	120	1.6010243	1.3691132	-1.3691132	0.21025741	0.19317998	9.0394926	38.540169	20.299505	11.190562	0	12.949531	0	63.483059	102.62816	0	29.107641	0	13.566921	0	0.91184837	0.69409001	0.045102041	0.088151619	0.30590996	0.043049581	274.28857	208.78578	13.566921	26.516451	92.019257	12.949531	1.368	-1.369	1.368	-1.369	0.21052632	0.19284149	0.91184837	0.69409001	0.045102041	0.088151619	0.30590996	0.043049581	274.28857	208.78578	13.566921	26.516451	92.019257	12.949531	0.21052632	0.19284149	17.811199	7.9200001	4.1587901	13.128499	5.7502584	2.984972	3.2822721	43.716343	13.843656	8.9830246	4	0	0	0	16	42.674564	0	0	0	221.59647	30.839645	0	4.1069841	0	9.1182299	23.862217	47.661102	3.185575	39.942207	0	130.50351	17.643185	78.297287	9.2402	23.862217	64.630417	0	26.158472	7.0012131	123.50229	26.761414	78.297287	65.580002	0.84840733	300.80505	402.13821	5.0279999	8.336792	-172.1886	-1046.6196	134.54689	-9.7829504	9.2505198	-6.34514	105.67311	8.5588837	-0.58176559	48.265816	0.002905152	-6.9180384	-0.037265629	41.732761	37.844498	7.1500092	48.84758	8.6160955	-170.634	-1037.308	103.49633	-9.9711103	9.1468601	-6.2111802	0.94669938	6065.3838	4.2163754	8.1719398	-153.80972	-1020.3523	114.64501	-9.5078897	9.2487001	-6.3368802	547.78595	201.78389	346.00208	496.38455	51.401421	276.04037	473.67685	144.2182	197.63649	0.36836264	0.63163733	0.90616512	0.093834862	0.50392008	0.86471152	320.22284	1.1569611	0.056349136	3.9244711	1.4519701	0.9315899	294.89062
0	Oc1cccc(c1)C=C(C#N)C1N=C2C=CC=CC2=N1	299.5	10	0.5	1	5	3.1685269	8.3425455	838	28	6	30	45.232548	1.5077517	10	4	0.125	6	32	5	5	0.15625	20	1	10.485006	8.6961527	6.0677085	4.7260675	0	260.276	20	0	16	0	0	0	3	1	0	0	22	13.949383	10.53517	9.7583513	6.8409014	0	0.49991596	5.4594316	104	1.5442942	1.4522369	-1.4522369	0.16326033	0.24776536	0	82.754143	0	0	21.514736	0	0	63.483059	49.019615	0	17.742489	11.365152	0	7.7675405	0.83974791	0.58892089	0.075430468	0.16025212	0.41107911	0.084821656	212.99931	149.37785	19.132692	40.647427	104.26888	21.514736	1.452	-1.454	1.452	-1.454	0.16322315	0.24759285	0.83974791	0.58892089	0.075430468	0.16025212	0.41107911	0.084821656	212.99931	149.37785	19.132692	40.647427	104.26888	21.514736	0.16322315	0.24759285	14.917356	6.8400002	3.6213019	9.3772812	4.1828837	2.1700788	1.9612041	38.929932	14.23207	7.5732851	4	0	0	1	13	29.107641	0	0	0	178.18359	21.857622	13.566921	2.8102739	25.385227	5.513495	0	51.214245	3.185575	36.756634	0	141.14548	17.643185	5.2434282	7.80898	0	90.01564	3.5531414	28.216324	0	141.14548	23.156679	0	68.739998	0.73703229	253.64673	353.14053	2.227	3.971669	-135.37502	-819.94794	160.32965	-9.3436403	9.2442799	-6.08465	52.52277	16.84705	-0.21866402	27.026926	0.02494882	-6.291563	-1.6929802	3.0902479	0.33543912	7.2265778	27.24559	3.8974311	-135.55641	-815.93695	116.89194	-9.1522703	9.27742	-6.0304999	0.57419527	3405.5449	3.6172311	4.6918254	-122.50748	-796.78796	137.00089	-9.2781897	9.2938805	-6.21138	494.90631	249.82622	245.08011	415.43195	79.474373	362.74765	356.34647	4.7461123	6.401195	0.50479496	0.49520504	0.83941531	0.16058467	0.73296231	0.7200281	277.7587	1.0386372	0.091524027	3.6016655	1.4497122	1.0896096	250.59375
0	Oc1c2ccccc2ccc1c1ccc2ccccc2c1O	300	11	0.45454547	0.83333331	6	3.1491709	8.6298428	995	40	20	36	44.375771	1.2326603	14	3	0.07692308	22	39	0	3	0.07692308	17	0	11.822631	10.928204	7.1732812	6.7260675	0	286.32999	22	0	20	0	0	0	0	2	0	0	25	15.104083	13.104083	10.75402	9.5993195	0	0.47938794	5.643856	122	1.4741429	1.4118996	-1.4118996	0.15395045	0.25399664	8.8341589	68.101669	0	0	20.648346	0	0	4.4170794	147.05885	0	0	0	0	15.535081	0.8632499	0.63119441	0.058712635	0.13675013	0.36880556	0.078037493	228.41176	167.011	15.535081	36.183426	97.584175	20.648346	1.408	-1.4119999	1.408	-1.4119999	0.15411931	0.2542493	0.8632499	0.63119441	0.058712635	0.13675013	0.36880556	0.078037493	228.41176	167.011	15.535081	36.183426	97.584175	20.648346	0.15411931	0.2542493	15.5232	6.4814816	2.8106508	10.508903	4.2984443	1.8362663	2.0532696	46.139103	15.304898	8.7307806	2	0	0	2	18	0	0	0	0	202.95317	16.917038	27.133842	5.0711999	50.770454	0	0	0	0	0	0	228.38123	0	10.486856	9.0219603	0	50.770454	0	10.486856	16.663008	211.71822	0	0	40.459999	0.70712262	264.59518	404.9227	5.6859999	0.89204991	-147.12671	-1002.3322	5.4711099	-8.42031	8.42031	-0.31887001	82.544426	2.705435	1.656083	59.82085	0.00754715	-2.8687201	-0.47283804	8.3090506	0.67518049	12.174377	58.164768	1.1879622	-147.33965	-998.05792	-6.9408898	-8.3351698	8.3351698	-0.38997	0.046522789	4041.6265	3.75703	0.80953878	-137.5238	-987.16388	2.4303601	-8.4437599	8.4437599	-0.3935	512.98212	282.40228	230.57982	447.63361	65.348495	397.62241	325.5787	51.822456	72.043701	0.550511	0.44948903	0.87261057	0.12738943	0.77511948	0.63467848	299.09595	1.0206138	0.096876658	3.8707032	1.2747809	1.204757	280.54688
0	O=[N+]([O-])c1ccc(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)cc1	300	15	0.46666667	0.875	8	3.6437223	9.5139103	2526	53	12	44	79.081985	1.7973179	14	6	0.12765957	12	47	6	7	0.14893617	29	0	15.487864	10.618802	8.6581821	5.1487174	0	406.358	30	0	19	0	0	0	6	5	0	0	33	21.413485	12.430357	14.379918	7.2828231	0	0.37824166	6.044394	162	1.393876	2.7748795	-2.7748795	0.10579828	0.12913831	69.452744	55.517731	6.6995511	23.937576	10.324173	32.598614	0	36.764713	36.764713	0	22.717434	3.8753545	61.064888	7.7675405	0.68534619	0.45975924	0.19785237	0.31465381	0.54024076	0.11680146	251.85446	168.95464	72.707787	115.63057	198.5304	42.922787	2.777	-2.773	2.777	-2.773	0.10586964	0.12910205	0.68534619	0.45975924	0.19785237	0.31465381	0.54024076	0.11680146	251.85446	168.95464	72.707787	115.63057	198.5304	42.922787	0.10586964	0.12910205	23.168043	9.8680553	4.7155271	15.768267	6.6193357	3.1306276	3.4791818	53.385101	21.776897	10.261861	5	0	0	3	12	45.975922	0	0	18.842079	168.81253	101.78638	13.566921	1.7941999	21.012543	41.004906	47.724434	76.320236	3.185575	69.408775	0	146.3889	0	8.2702427	10.91326	54.810047	33.326015	97.332779	6.37115	31.401899	141.14548	16.031063	32.897186	152.21001	0.84011561	367.48505	483.69293	2.3469999	7.1461897	-236.83542	-1731.3385	73.084938	-9.1297503	9.1297503	-1.39939	112.58421	32.059639	-1.2967499	58.361832	0.026581863	-9.2116785	1.1696669	5.4266267	1.4183165	15.539867	59.658581	7.3887711	-237.36374	-1722.4869	44.568199	-9.1642504	9.1642504	-1.46018	1.2683572	7868.1455	4.4002948	6.7329493	-212.59058	-1687.2773	24.555361	-9.0709496	9.0709496	-1.54845	633.8092	358.11221	275.69696	427.39136	206.4178	994.4776	764.50769	82.415237	229.96989	0.56501579	0.43498418	0.67432183	0.32567817	1.5690489	1.2062112	381.25314	1.1862302	0.15579967	3.6743751	2.322942	1.4503297	342.5625
0	Clc1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1	300	11	0.45454547	0.83333331	6	3.1710756	8.0134706	660	25	6	25	53.225639	2.1290255	7	2	0.07692308	6	26	4	3	0.11538462	16	0	10.431749	5.309401	5.6061482	2.3213673	0	282.711	18	0	10	1	0	0	4	2	0	1	19	13.120955	6.2925286	8.5585508	3.2996597	0	0.52150291	5.2479277	90	1.7611339	1.779035	-1.779035	0.15830621	0.17796959	11.219297	30.228168	31.384512	25.857038	6.6995511	25.899061	0	49.019615	29.581947	0	13.296394	0	27.133842	0.27378201	0.76054323	0.47609264	0.10937098	0.23945676	0.52390736	0.13008578	190.58698	119.30558	27.407623	60.006237	131.28763	32.598614	1.777	-1.78	1.777	-1.78	0.15869443	0.17808989	0.76054323	0.47609264	0.10937098	0.23945676	0.52390736	0.13008578	190.58698	119.30558	27.407623	60.006237	131.28763	32.598614	0.15869443	0.17808989	14.409972	6.43787	3.9958377	12.046279	5.3211508	3.2750726	3.5611148	33.351551	13.108449	6.8937922	4	0	0	3	6	67.939392	0	0	20.786192	97.33567	52.46479	0	0.43709999	36.0215	31.447065	47.724434	0	0	16.663008	0	74.073341	0	87.09742	7.1734099	47.724434	16.663008	36.0215	0	24.145582	70.572739	13.558836	84.340675	114.68	0.93285841	250.59322	303.05887	0.63800001	3.9042094	-147.94125	-799.24353	20.75827	-9.3324404	9.3324404	-1.60884	47.774746	11.93982	-1.2911505	28.29129	0.001225727	-5.0308027	0.46778646	1.6374223	1.3755301	5.437202	29.582441	2.7805889	-148.82841	-798.40363	5.3978601	-9.5535698	9.5535698	-1.54698	0.88294011	4846.708	4.1404934	5.9446049	-131.3866	-774.94299	13.08891	-9.24862	9.24862	-1.87779	469.77686	260.42923	209.34764	363.38693	106.38992	462.78275	372.63879	51.081585	90.143929	0.5543679	0.44563207	0.77353096	0.22646905	0.98511177	0.79322511	258.31122	1.2596425	0.000139621	3.4817441	1.4469527	0.041140821	224.4375
0	Fc1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O	300	12	0.5	1	6	3.2741508	8.4757586	961	31	12	32	53.946251	1.6858203	11	2	0.05882353	12	34	3	3	0.088235296	19	0	10.915177	8.7735023	6.3274522	4.809401	1	282.27399	21	0	16	0	1	0	2	2	0	0	23	14.819627	10.53517	10.147867	6.932653	0	0.48250595	5.523562	110	1.5601584	1.6778129	-1.6778129	0.1685009	0.15833007	0	49.353413	11.229385	8.6190128	0	25.899061	0	63.483059	61.274521	0	0	11.908636	31.009195	0	0.73811603	0.63809186	0.16332461	0.26188397	0.36190814	0.098559357	193.95938	167.67542	42.917831	68.816895	95.100868	25.899061	1.678	-1.678	1.678	-1.678	0.16865316	0.15852205	0.73811603	0.63809186	0.16332461	0.26188397	0.36190814	0.098559357	193.95938	167.67542	42.917831	68.816895	95.100868	25.899061	0.16865316	0.15852205	15.879017	7.0507812	3.6734693	10.748291	4.6703053	2.3928416	2.3903713	39.855724	16.464277	7.7264576	2	0	0	1	14	27.133842	0	0	9.4210396	183.4315	32.598614	0	2.5583999	20.89002	10.517568	47.724434	0	3.185575	3.185575	0	167.90968	17.643185	17.716862	7.7094698	47.724434	14.960114	20.89002	6.37115	11.877766	158.78867	28.160751	0	49.41	0.78270167	262.77628	360.64059	2.944	1.0731239	-162.01715	-967.521	17.942329	-8.8878498	8.8878498	-1.1402	65.486221	18.582207	-0.28527254	36.727577	0.008234732	-6.2293663	0.26989469	3.4261961	0.26571897	6.4721093	37.012852	1.3294954	-162.04019	-963.95386	-20.58226	-9.2944098	9.2944098	-1.0897	0.5916937	4618.022	4.0447583	1.434908	-148.07858	-942.59821	-13.52764	-8.9822598	8.9822598	-1.16492	497.41803	249.3804	248.03763	378.77872	118.63931	418.46033	416.20715	1.3427746	2.2531757	0.50134975	0.49865025	0.76148975	0.23851027	0.84126484	0.83673513	282.28452	1.0915072	0.034492616	4.0670977	1.3174398	0.75534904	258.60938
0	Sc1[nH0][nH0]c([nH0]1N=C1c2ccccc2NC1=O)C(F)(F)F	300	9	0.44444445	0.80000001	5	2.9995592	8.5153818	870	33	11	27	58.453911	2.1649597	6	3	0.10344828	11	29	2	4	0.13793103	16	0	10.982038	5.809401	6.0372753	2.5773504	1	313.263	21	0	11	0	3	0	5	1	0	1	23	15.198306	6.7925286	9.876029	3.6051717	0	0.48250595	5.523562	116	1.7258793	1.9682075	-1.9682075	0.23074444	0.1627028	2.2085397	23.761095	7.7810974	15.318564	13.166624	24.140093	9.0455017	12.254904	36.764713	45.205067	45.146946	0	13.566921	0.13689101	0.75832289	0.6160053	0.055146798	0.24167714	0.3839947	0.18653034	188.44093	153.07544	13.703812	60.05603	95.421516	46.352219	1.9680001	-1.9680001	1.9680001	-1.9680001	0.23069106	0.16260162	0.75832289	0.6160053	0.055146798	0.24167714	0.3839947	0.18653034	188.44093	153.07544	13.703812	60.05603	95.421516	46.352219	0.23069106	0.16260162	15.879017	5.8938775	3.0623817	11.970849	4.3754458	2.2466385	2.4941809	34.233757	17.366241	6.9282804	4	0	0	1	10	41.83004	0	0	5.6825762	141.59843	50.705822	0	1.8736	0	61.128868	23.862217	0	5.513495	63.463196	7.7595162	70.572739	0	47.637089	6.9400702	23.862217	96.645935	8.4525948	5.513495	20.767498	70.572739	8.0155315	46.107109	110.97	0.99111283	248.49696	316.07199	2.0497601	8.3684978	-194.79147	-1126.3157	-9.7846003	-9.1377401	9.1377401	-1.69532	61.459259	23.10574	5.7528968	23.790499	0.11513242	-5.0915146	-0.24193448	1.8430541	0.47473076	12.846767	18.037601	8.3375483	-195.75961	-1125.9559	-72.341309	-9.57304	9.57304	-1.78699	0.71183068	3110.2688	3.1509712	8.4902067	-173.67868	-1078.4122	-52.091759	-9.4589005	9.4589005	-2.0264699	463.00122	174.83307	288.16815	411.71255	51.288677	344.07147	567.11493	113.33508	223.04343	0.37760824	0.62239176	0.8892256	0.11077439	0.74313301	1.224867	266.88925	1.3212621	0.19860676	2.8673766	1.4566525	1.2778555	237.09375
0	ClCN1N=C(OC1=S)c1oc2ccccc2c1	300	9	0.44444445	0.80000001	5	2.9515975	7.8620563	516	24	9	24	48.333866	2.0139112	7	2	0.07692308	10	26	2	2	0.07692308	14	0	10.16342	6.0938582	5.8487945	2.6547005	1	266.70801	17	0	11	1	0	0	2	2	0	1	19	11.828063	7.1293921	8.2751884	3.7996597	0	0.56150466	5.2479277	92	1.6039141	1.3378302	-1.3378302	0.17187914	0.33722284	2.2085397	44.783295	55.346561	8.458519	12.949531	0	0	24.509808	36.764713	29.581947	9.4210396	0	2.503756	2.503756	0.92159575	0.45969674	0.021863861	0.078404263	0.54030323	0.0565404	211.07442	105.28502	5.0075121	17.957043	123.74644	12.949531	1.337	-1.337	1.337	-1.337	0.17202693	0.33732235	0.92159575	0.45969674	0.021863861	0.078404263	0.54030323	0.0565404	211.07442	105.28502	5.0075121	17.957043	123.74644	12.949531	0.17202693	0.33732235	12.055402	4.9382715	2.2907231	9.6361113	3.8875747	1.7815237	2.2035942	32.911552	15.024449	6.7736969	2	0	0	0	8	40.80555	0	0	0	133.44368	49.799675	0	2.6798	0	10.587594	10.999887	18.75461	5.4488211	26.170353	0	95.625099	0	84.340675	6.8994002	20.507235	19.664799	0	5.4488211	7.4091749	88.215919	26.340412	84.340675	70.059998	0.90196407	229.03146	295.69693	3.5139999	4.3892655	-135.42624	-727.49365	71.824371	-9.0655899	9.0655899	-1.20759	33.270298	12.971214	4.5262456	20.293797	0.004533532	-4.5672307	-0.92473543	1.7033961	0.08426924	-0.77790743	15.76755	4.9260693	-136.38312	-729.01947	4.7139902	-9.1072102	9.1072102	-1.22639	0.41980925	3506.3579	3.6258521	5.1707497	-122.37059	-706.23462	48.301849	-9.1528997	9.1528997	-1.46246	465.17819	269.09119	196.08701	434.43668	30.741512	359.7749	262.16833	73.004181	97.60659	0.57846904	0.42153096	0.93391454	0.066085458	0.77341312	0.56358689	251.59016	1.1707346	0.010586253	3.5785751	1.3614711	0.36819789	227.8125
0	[S+2]([O-])([O-])(O)c1c[nH0]ccc1C	300	5	0.40000001	0.66666669	3	2.1783533	6.6324434	144	14	6	18	35.142502	1.9523612	7	3	0.16666667	6	18	0	3	0.16666667	12	0	6.6677194	3.7320509	4.3371763	1.6606836	0	173.192	11	0	6	0	0	0	1	3	0	1	11	8.4831276	4.276021	5.0158553	2.2271802	0	0.68403846	4.4594316	54	2.5824029	1.0484768	-1.0484768	0.30327719	0.2834776	29.542074	25.328871	28.258699	0	0	0	4.1846013	31.002581	0	0	0	32.016521	15.891458	0	0.68661368	0.47472194	0.28821197	0.31338632	0.52527809	0.02517435	114.13223	78.910561	47.907982	52.092583	87.314247	4.1846013	1.048	-1.0470001	1.048	-1.0470001	0.30343512	0.28366762	0.68661368	0.47472194	0.28821197	0.31338632	0.52527809	0.02517435	114.13223	78.910561	47.907982	52.092583	87.314247	4.1846013	0.30343512	0.28366762	9.090909	3.1640625	2.2145329	8.2705917	2.8488843	1.9756042	2.1419964	21.633551	15.448449	4.1302705	4	0	0	1	6	37.6991	0	0	0	92.209099	11.512783	16.008261	0.07102	22.930752	64.957214	8.583149	0	3.185575	1.5507339	0	52.071899	0	33.326015	3.8378601	48.171688	39.716282	1.5507339	3.185575	0	52.071899	0	41.909164	67.260002	0.90590322	166.22481	191.18158	-0.134	3.8880446	-96.571411	-447.75488	-94.128166	-10.74026	10.74026	-1.12186	19.379099	4.6368394	-1.8454896	15.850551	0.006129647	-5.8257565	0.006021778	1.4616117	1.7545793	-2.5820549	17.696041	5.3146772	-98.083076	-440.27988	57.229172	-10.80865	10.80865	-1.87102	1.3520281	841.72076	2.2045507	3.9243674	-88.805962	-428.69824	-95.176292	-10.64375	10.64375	-0.95512003	318.03748	187.40096	130.63652	218.96904	99.068451	196.39621	136.77644	56.764435	59.619766	0.58924174	0.41075826	0.6885007	0.3114993	0.61752534	0.4300639	168.18517	1.2181875	0.11543012	1.8933445	1.555413	0.643264	142.17188
0	O=C1C2CC=3CC=CCC=3CC2C(=O)C2CC=3CC=CCC=3CC12	300.79999	11	0.45454547	0.83333331	6	3.166868	8.8909397	1206	47	0	48	57.931606	1.2069085	24	0	0	0	52	6	0	0	46	0	14.092153	13.275657	9.490696	9.0824471	0	320.43201	24	0	22	0	0	0	0	2	0	0	28	16.258783	14.258784	11.720346	10.565646	0	0.46012789	5.8073549	140	1.3840265	1.3272688	-1.3272688	0.10654082	0.22358505	85.307716	17.061544	16.917038	0	0	0	0	69.610504	57.853775	0	0	0	27.133842	0	0.90092957	0.56446481	0.099070407	0.099070407	0.43553519	0	246.75058	154.59813	27.133842	27.133842	119.2863	0	1.326	-1.33	1.326	-1.33	0.10633484	0.22330827	0.90092957	0.56446481	0.099070407	0.099070407	0.43553519	0	246.75058	154.59813	27.133842	27.133842	119.2863	0	0.10633484	0.22330827	16.193878	6.3106575	2.6441207	13.012424	5.019474	2.0877454	2.7214804	56.32703	28.152967	9.3965588	2	0	0	0	20	27.133842	0	0	0	207.37025	16.917038	0	4.4837999	0	11.375222	47.724434	0	17.643185	12.7423	0	70.572739	150.94725	0	9.3241997	47.724434	0	17.643185	12.7423	0	221.51997	11.375222	0	34.139999	0.69567114	273.88443	460.6084	0.63200003	0.017029386	-164.27504	-1287.5476	-50.822369	-9.0761499	9.0761499	0.52083999	20.728668	7.1781788	-2.1283536	41.842766	0.000106833	-8.7277908	-0.20491187	4.9689112	0.17244139	-33.056385	43.971123	0.051778372	-164.62872	-1271.1895	-35.04483	-9.5765896	9.5765896	0.39087999	0.002860496	5339.166	4.0819602	0.012041595	-154.54564	-1265.9905	-46.037331	-9.1532698	9.1532698	0.45561001	560.5047	393.06616	167.43854	512.04462	48.460098	521.20575	222.69325	225.62761	298.51245	0.70127183	0.29872817	0.91354203	0.086457968	0.92988646	0.39730847	339.96075	0.94824284	0.025710443	4.133594	1.5934007	0.66280013	337.92188
0	Clc1ccc(Cl)c(NN=C(C#N)C=2=Nc3ccccc3N=2)c1	301	11	0.45454547	0.83333331	6	3.321795	8.6137724	1124	32	6	30	50.993717	1.6997906	8	4	0.125	6	32	5	5	0.15625	20	1	12.598093	8.0414515	7.0145249	4.0653839	0	329.16998	22	0	15	2	0	0	5	0	0	0	24	15.526733	9.6983061	10.669035	5.857738	0	0.46637034	5.5849624	114	1.4990507	1.4943625	-1.4943625	0.17205715	0.16131236	4.5197463	54.476101	20.299505	15.318564	0	11.190562	0	61.274521	83.673698	0	31.038883	11.365152	0	0	0.92305923	0.63908565	0.038768176	0.076940805	0.36091438	0.038172625	270.60101	187.35226	11.365152	22.555716	105.80448	11.190562	1.3789999	-1.3789999	1.3789999	-1.3789999	0.16243654	0.13850616	0.97714686	0.63908565	0	0.022853138	0.36091438	0.022853138	286.45718	187.35226	0	6.6995511	105.80448	6.6995511	0.16243654	0.13850616	16.84375	7.7134986	4.1103301	12.733819	5.747612	3.0307202	3.3267751	41.594345	13.545656	8.4538498	4	0	0	1	13	38.528683	0	0	9.4210396	210.35292	26.798204	0	3.8485739	0	26.158472	0	51.214245	0	50.234066	0	130.50351	0	81.054039	9.0205698	0	81.293419	3.5531414	16.601746	27.646189	123.50229	8.2702427	78.297287	72.900002	0.85960948	293.15674	382.92969	3.02	2.9602237	-165.08318	-977.04449	211.49232	-9.14571	8.5908298	-5.8154898	150.83289	44.501217	3.7005177	35.239815	2.1834245	-4.619699	-4.4634533	46.678951	81.563148	26.69293	31.539299	2.3041782	-163.51785	-974.20966	167.1951	-9.3497601	9.0131502	-6.0595498	0.41461673	5914.5508	4.2388763	3.5775738	-144.82393	-945.63135	184.75018	-8.9140902	9.2818899	-6.24334	552.82111	213.00659	339.81451	543.18958	9.6315498	293.73608	468.60422	126.80792	174.86813	0.38530836	0.61469162	0.98257744	0.017422544	0.53134024	0.84765977	312.28455	1.1508182	0.002656066	4.1744027	1.7481205	0.21513635	286.03125
0	s1cc[nH0]c1NN=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O	301	12	0.5	1	6	3.3312223	9.12537	1592	44	11	38	72.137032	1.898343	12	5	0.12195122	11	41	5	6	0.14634146	25	0	14.241411	8.9641018	8.382678	3.6606836	0	368.37698	26	0	16	0	0	0	6	3	0	1	29	18.258783	10.438793	12.575387	5.1498299	0	0.42228913	5.8579812	142	1.480917	2.5251324	-2.5251324	0.11626232	0.14191067	54.989304	56.125549	6.6995511	43.698196	10.324173	25.899061	0	12.254904	50.995678	0	22.717434	3.8753545	32.816418	7.7675405	0.75413895	0.39744657	0.13547929	0.24586107	0.60255343	0.11038178	247.48062	130.42732	44.459312	80.682549	197.73584	36.223236	2.527	-2.5250001	2.527	-2.5250001	0.11634349	0.14178218	0.75413895	0.39744657	0.13547929	0.24586107	0.60255343	0.11038178	247.48062	130.42732	44.459312	80.682549	197.73584	36.223236	0.11634349	0.14178218	19.322235	8.1632652	3.6800001	13.92415	5.7993178	2.5877187	3.1057911	48.067516	21.934484	9.4355717	6	0	0	3	10	51.658497	0	0	18.842079	159.3952	67.622856	13.566921	1.3425	21.012543	50.704819	47.724434	25.385227	3.185575	69.408775	0	108.84653	0	34.535183	9.8150196	47.724434	50.111546	46.39777	6.37115	26.389151	103.6031	16.031063	64.174873	119.28	0.85640872	328.16315	430.14157	1.393	4.7075305	-199.73627	-1407.5322	91.177879	-8.7192202	8.7192202	-0.93673003	85.156143	29.504541	2.4638741	40.405796	0.056979597	-8.9924955	0.44854024	3.7766402	1.0984133	10.963642	37.941921	4.2192178	-201.63774	-1404.345	39.617119	-8.9315701	8.9315701	-1.00878	0.38179165	5626.2476	3.9080775	5.4362545	-178.52931	-1365.1687	56.149109	-8.7880201	8.7880201	-1.27066	588.27722	383.26675	205.01047	454.3382	133.93903	968.51514	517.65143	178.2563	450.86371	0.65150708	0.34849295	0.77231991	0.22768012	1.6463584	0.87994468	345.05661	1.191255	0.19819175	3.3474948	2.1441975	1.4902623	309.23438
0	Nc1[nH0]c2cc3[nH0]c(N)c(cc3cc2cc1c1ccccc1)c1ccccc1	301	14	0.5	1	7	3.5326188	9.3140068	2051	49	26	46	60.986099	1.3257848	18	4	0.079999998	28	50	0	4	0.079999998	22	0	15.132031	13.082904	9.1025457	7.6307683	0	362.436	28	0	24	0	0	0	4	0	0	0	32	19.087212	15.672997	13.686673	10.898979	0	0.40790597	6	156	1.2439897	1.792879	-1.792879	0.069913387	0.15967894	8.8341589	73.11451	56.857178	0	0	0	0	53.436695	122.54904	0	0	11.365152	13.302238	0	0.92733324	0.59109682	0.072666779	0.072666779	0.40890315	0	314.79156	200.65312	24.667391	24.667391	138.80585	0	1.791	-1.793	1.791	-1.793	0.069793411	0.1595092	0.92733324	0.59109682	0.072666779	0.072666779	0.40890315	0	314.79156	200.65312	24.667391	24.667391	138.80585	0	0.069793411	0.1595092	19.933594	8.6257086	4.1259766	13.279677	5.6519542	2.6717362	2.6805758	58.642273	20.997726	11.119986	2	0	0	2	20	11.365152	0	0	35.484978	234.57016	35.780228	0	5.2814002	65.794373	33.57106	0	0	0	0	0	269.18109	0	4.6558404	11.67408	0	33.57106	0	0	26.832342	312.79895	0	0	77.82	0.70506847	339.45895	514.0437	5.8400002	3.144202	-179.79944	-1364.458	142.49037	-8.1688099	8.1688099	-0.84788001	111.26125	15.436683	-3.4782333	64.997681	0.00059757	0.2854026	-0.50402254	7.7916503	0.74398589	23.538666	68.475914	3.1069143	-179.94411	-1356.422	117.3682	-8.3613997	8.3613997	-1.07612	0.61131728	8751.3213	4.9138417	3.7226849	-163.40625	-1335.1038	119.05934	-8.2706404	8.2706404	-1.08319	653.65112	403.00461	250.64648	614.24469	39.406425	721.78125	449.40915	152.35812	272.3721	0.61654395	0.38345608	0.93971336	0.060286637	1.1042302	0.68753678	382.12192	0.9718411	0.042057887	5.0196161	1.7055496	1.0294238	372.9375
0	O=C(Nc1ccccc1NC(=O)c1ccccc1)c1ccccc1	301.5	13	0.46153846	0.85714287	7	3.4422729	8.8744593	1436	34	18	40	58.43856	1.4609641	16	6	0.14285715	18	42	2	6	0.14285715	22	0	12.899401	11.082904	7.5569658	6.1487174	0	316.35999	24	0	20	0	0	0	2	2	0	0	26	16.777811	13.363597	11.737184	8.9494896	0	0.43739632	5.7004399	120	1.5059854	1.9325526	-1.9325526	0.132658	0.16580252	4.4170794	73.11451	0	17.238026	0	25.899061	0	73.529427	98.03923	0	0	0	27.133842	0.27378201	0.83323157	0.62249154	0.085743956	0.16676843	0.37750846	0.081024468	266.33826	198.97627	27.407623	53.306686	120.66867	25.899061	1.936	-1.9299999	1.936	-1.9299999	0.1322314	0.1658031	0.83323157	0.62249154	0.085743956	0.16676843	0.37750846	0.081024468	266.33826	198.97627	27.407623	53.306686	120.66867	25.899061	0.1322314	0.1658031	18.781065	9.6297579	5.4970255	12.53642	6.304039	3.5483515	3.2929199	49.672688	20.727312	9.4973469	2	0	0	2	16	27.133842	0	0	11.365152	225.73601	39.298164	0	4.1911998	0	46.53907	0	0	54.095581	0	0	247.00458	0	5.513495	9.5232401	47.724434	0	0	6.37115	41.534996	247.00458	10.517568	0	58.200001	0.71476346	319.64496	442.60794	3.8099999	5.7230592	-166.25987	-1158.4923	22.746111	-8.5328197	8.5328197	-0.42425001	82.857521	7.5771604	-1.1349097	57.111645	0.13740072	-5.3710527	2.2525773	5.4341311	1.0574304	10.344604	58.246555	4.9197245	-166.51514	-1155.8408	17.905649	-8.7642097	8.7642097	-0.39963999	0.67306805	4976.3086	3.9660928	5.5768356	-152.92087	-1135.7777	12.88238	-8.4900599	8.4900599	-0.54966003	571.30939	303.53522	267.7742	510.54596	60.763458	587.64417	516.8042	35.761013	70.839966	0.53129739	0.46870258	0.89364177	0.10635823	1.0285918	0.90459597	342.74823	1.0065643	0.025566565	3.2713125	2.7705259	0.52306807	314.29688
0	O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=NNc1[nH0]ccc[nH0]1	302	13	0.46153846	0.85714287	7	3.4083242	9.2298851	1793	47	12	40	70.878166	1.7719542	13	5	0.11627907	12	43	5	6	0.13953489	26	0	14.04123	9.5414515	7.8783379	3.9940169	0	363.33701	27	0	17	0	0	0	7	3	0	0	30	18.965891	11.1459	13.075387	5.6498299	0	0.41024774	5.9068904	146	1.459991	2.6248028	-2.6248028	0.11184791	0.13652197	71.735214	47.224312	6.6995511	23.937576	26.005747	25.899061	0	24.509808	36.764713	3.8753545	18.842079	15.240507	27.133842	7.7675405	0.69595957	0.39964163	0.14939396	0.3040404	0.60035837	0.15464646	233.58861	134.13383	50.141888	102.0467	201.50146	51.904808	2.6240001	-2.6229999	2.6240001	-2.6229999	0.11204268	0.13648494	0.69595957	0.39964163	0.14939396	0.3040404	0.60035837	0.15464646	233.58861	134.13383	50.141888	102.0467	201.50146	51.904808	0.11204268	0.13648494	20.280001	8.7885342	4.0247245	13.622415	5.8047295	2.6250548	2.9286826	48.694309	22.067692	9.385582	7	0	0	3	10	57.341072	0	0	18.842079	157.95802	70.13781	13.566921	0.676	21.012543	67.490349	47.724434	25.385227	3.185575	69.408775	0	127.88806	0	4.6558404	9.8068199	47.724434	66.897072	46.39777	6.37115	27.787497	122.64464	16.031063	32.897186	132.17	0.8226999	335.63531	441.63977	0.403	6.4667788	-206.42065	-1480.5901	101.15303	-8.8479099	8.8479099	-0.91969001	97.565994	32.344963	0.29153189	49.54784	0.042033099	-8.9784765	0.31711173	4.1260071	1.2108243	11.188039	49.25631	5.8818979	-206.86995	-1475.478	39.50692	-8.8919096	8.8919096	-0.93619001	0.8230738	5460.7305	3.8767748	6.6016994	-183.32167	-1438.1833	47.96806	-8.7488604	8.7488604	-1.1016099	594.19171	381.77844	212.41327	435.31912	158.87259	1001.7866	557.16003	169.36517	444.62662	0.64251727	0.35748273	0.73262399	0.26737598	1.6859653	0.9376772	349.63321	1.1733559	0.18770817	3.4433053	2.20156	1.4918224	309.65625
0	O=C(NN=Cc1ccc(OCCCC)cc1)C(=O)NN=Cc1ccc(OCCCC)cc1	302	25	0.47999999	0.92307693	13	4.3200879	9.6356955	4260	40	12	62	95.914352	1.5470057	30	17	0.26984128	12	63	4	19	0.30158731	47	0	18.543564	15.016144	10.741756	7.8842983	1	438.52798	32	0	24	0	0	0	4	4	0	0	33	23.020451	16.777811	15.617723	9.8300295	0	0.3448742	6.044394	146	1.4564013	2.678638	-2.678638	0.12344206	0.12868211	59.715405	140.02686	0	17.238026	0	0	25.899061	70.839325	103.91759	0	18.842079	7.7507091	27.133842	5.0075121	0.86189085	0.49014601	0.083741687	0.13810918	0.50985396	0.054367486	410.57928	233.49106	39.892063	65.791122	242.87935	25.899061	2.6719999	-2.6800001	2.6719999	-2.6800001	0.12387724	0.12873134	0.86189085	0.49014601	0.083741687	0.13810918	0.50985396	0.054367486	410.57928	233.49106	39.892063	65.791122	242.87935	25.899061	0.12387724	0.12873134	28.23875	17.4375	12.334594	21.413067	13.096611	9.2015791	8.7637062	69.851791	39.864208	12.567848	4	0	0	2	20	45.975922	0	0	18.842079	337.65189	47.823612	0	3.6447999	57.776234	10.517568	82.153145	41.852516	6.37115	33.326015	0	141.14548	75.473625	77.138885	12.51634	47.724434	55.32579	35.776459	16.858006	0	216.61909	52.370083	101.08074	101.38	0.71827626	476.37042	610.52832	6.2259998	0.62846959	-242.52861	-1731.4739	-39.829609	-8.6813297	8.6813297	-0.60438001	76.631767	19.94541	5.4590425	63.265961	0.012830785	-6.080369	1.8067353	3.8221674	1.188097	-12.221338	57.806919	0.9663074	-243.21289	-1722.1344	-26.5737	-8.60394	8.60394	-0.57454002	0.029254626	27717.955	7.9502711	0.78562778	-222.32329	-1699.5414	-40.91835	-8.6973495	8.6973495	-0.70583999	868.70459	577.35266	291.35199	759.53186	109.17273	1542.6863	780.8233	286.00067	761.86298	0.66461331	0.33538669	0.874327	0.12567301	1.7758467	0.89883637	509.31326	1.000456	0.003777416	9.0214558	1.4873956	0.55446488	438.32812
0	[nH0]1cc([nH0]c2ccccc12)c1cc(cc(c1)c1[nH0]c2ccccc2[nH0]c1)c1[nH0]c2ccccc2[nH0]c1	302	14	0.42857143	0.75	8	3.6408389	10.080634	3954	63	36	54	72.988785	1.3516442	18	3	0.050000001	39	60	0	3	0.050000001	21	0	19.075586	16.392305	11.617185	8.8301268	0	462.51599	36	0	30	0	0	0	6	0	0	0	42	23.898766	19.656126	17.797958	12.623724	0	0.34626856	6.3923173	204	1.0659227	2.1776869	-2.1776869	0.041265283	0.11540604	6.6256189	187.31065	0	0	0	0	0	110.29414	73.529427	0	0	17.047728	17.047728	0	0.91721499	0.5291155	0.08278504	0.08278504	0.4708845	0	377.75983	217.91902	34.095455	34.095455	193.93628	0	2.178	-2.178	2.178	-2.178	0.041322313	0.11524335	0.91721499	0.5291155	0.08278504	0.08278504	0.4708845	0	377.75983	217.91902	34.095455	34.095455	193.93628	0	0.041322313	0.11524335	25	11.238889	5.4064627	15.941827	7.0658455	3.3653276	3.128958	71.402275	27.597727	13.973967	6	0	0	0	21	34.095455	0	0	0	304.65155	60.295959	0	6.5172	0	100.71318	0	0	0	0	0	346.98264	0	0	14.2038	0	100.71318	0	0	30.69179	316.29083	0	0	77.339996	0.72792476	411.85529	635.38983	5.9095898	1.0214269	-230.96098	-1920.5084	238.34116	-9.1994495	9.1994495	-1.06452	134.12718	9.3861942	5.9804516	105.11309	0.024058362	-3.136132	1.7386229	10.862018	0.74034369	7.0032039	99.132637	0.81614029	-231.07469	-1914.1283	193.38057	-9.0749302	9.0749302	-1.07164	0.043058429	12592.571	5.2178769	0.9547717	-208.21812	-1880.7052	199.32811	-9.2566299	9.2566299	-1.17146	769.47632	460.12881	309.3475	712.27899	57.1973	1002.1605	673.75885	150.78131	328.40167	0.59797657	0.40202343	0.92566723	0.074332759	1.302393	0.87560701	467.51117	1.0541675	0.038384337	4.2808385	3.6198971	0.83869845	438.75
0	SC=1=Nc2ccccc2N=1	303	5	0.40000001	0.66666669	3	2.1091723	6.3333778	108	11	0	15	25.342234	1.6894822	5	1	0.0625	0	16	4	1	0.0625	12	0	6.0454693	3.809401	3.3925979	1.8273503	1	149.19701	10	0	7	0	0	0	2	0	0	1	11	6.9746914	4.5604777	4.8601732	2.6498299	0	0.76016748	4.4594316	52	2.0176353	0.78394127	-0.78394127	0.32150662	0.30307898	0	30.460646	7.7810974	0	0	13.166624	0	24.509808	24.509808	26.362989	0	11.365152	0	0	0.82243437	0.62789655	0.082263105	0.1775656	0.37210342	0.0953025	113.62435	86.747757	11.365152	24.531776	51.408367	13.166624	0.63200003	-0.63200003	0.63200003	-0.63200003	0.18670887	0.29746836	1	0.62789655	0	0	0.37210342	0	138.15613	86.747757	0	0	51.408367	0	0.18670887	0.29746836	6.6942148	2.5599999	1.2409972	5.203125	1.9272916	0.91001558	1.0027939	20.753965	10.386035	4.1574125	2	0	0	0	6	11.365152	0	0	0	107.78511	13.399102	0	1.15679	0	5.513495	0	1.9183003	0	79.678169	0	70.572739	0	0	4.5380001	0	33.57106	1.9183003	0	0	70.572739	5.513495	46.107109	63.52	0.81716484	138.15613	182.57884	1.3099999	0.9450106	-68.095016	-305.81998	110.16061	-9.0658503	8.5183296	-5.5419698	41.946732	29.424719	-1.1976794	11.580993	0.0000361	-1.9799931	-1.3202503	2.2611156	0.031130567	0.000119932	12.778672	1.4776562	-69.667381	-308.10449	79.933899	-9.2598	8.8404198	-5.7637901	0.34614563	805.10248	2.3229804	2.7559719	-61.329845	-293.18115	96.918159	-9.1502504	8.9793997	-6.05374	314.98221	144.66702	170.3152	270.21317	44.769058	113.41895	133.86774	25.64817	20.448795	0.45928633	0.54071367	0.85786802	0.14213201	0.36008048	0.42500097	152.82845	1.0716732	0.000000207	2.2788942	1.2794915	0.00103782	139.21875
0	Oc1[nH0]c(N)[nH0]c(CC)c1C	303.20001	5	0.40000001	0.66666669	3	2.2090006	6.6298118	146	15	6	22	35.647377	1.6203352	11	5	0.22727273	6	22	0	5	0.22727273	16	0	6.6260977	4.7071066	3.4673693	2.0606601	0	153.185	11	0	7	0	0	0	3	1	0	0	11	8.4307213	5.0165076	5.1470656	2.3593719	0	0.68403846	4.4594316	52	2.5561187	1.1368994	-1.1368994	0.19256286	0.30256498	36.331627	6.6995511	17.238026	12.949531	26.005747	0	0	27.44899	18.747677	0	5.6825762	5.6825762	6.6511192	7.7675405	0.73069131	0.42043453	0.11741035	0.26930869	0.57956547	0.15189832	125.09798	71.980484	20.101236	46.106983	99.22448	26.005747	1.137	-1.137	1.137	-1.137	0.19261214	0.30255058	0.73069131	0.42043453	0.11741035	0.26930869	0.57956547	0.15189832	125.09798	71.980484	20.101236	46.106983	99.22448	26.005747	0.19261214	0.30255058	9.090909	3.5999999	1.9753087	7.0007567	2.6916122	1.4381282	1.7130293	23.756723	14.005277	4.2066941	3	0	0	2	4	11.365152	0	0	17.742489	76.833931	35.330658	13.566921	0.63519001	58.282413	33.57106	0	0	5.9423227	18.868406	0	0	0	73.365723	4.2224202	0	58.956287	0	10.756924	1.8990928	51.765594	0	66.652031	72.029999	0.73931015	171.20496	207.19991	0.34999999	2.1691475	-86.244415	-430.41986	-10.29049	-8.9537697	8.9537697	0.035519999	21.985346	9.7497711	-5.3343282	12.954164	0.008329552	-3.0591087	0.28413627	1.3991354	0.7811504	-2.4101906	18.288492	2.4987543	-86.540405	-429.60641	-37.48772	-9.3507996	9.3507996	-0.2694	0.56675148	829.80988	2.3274543	2.4519324	-77.196609	-417.81842	-36.734821	-8.9103203	8.9103203	-0.1902	343.76877	241.26456	102.50422	265.37183	78.396935	274.31781	116.54729	138.76033	157.77051	0.70182222	0.29817781	0.77194864	0.22805136	0.79797184	0.33902815	180.73355	1.0199584	0.10254597	2.068372	1.737108	0.66235059	150.1875
0	O=C1N=C2N(N=C(N)C2=NN=C2=CC=CC=C2OC)C(=C1)c1ccccc1	304	13	0.46153846	0.85714287	7	3.473964	9.2218294	1863	44	6	42	69.653572	1.6584184	15	5	0.11111111	6	45	9	7	0.15555556	30	0	14.403418	10.773502	8.1358032	5.0653839	0	359.36899	27	0	19	0	0	0	6	2	0	0	30	18.802753	12.68987	13.169035	7.2828231	0	0.41024774	5.9068904	144	1.4049375	2.2128501	-2.2128501	0.12391731	0.17190592	39.461102	62.14957	8.458519	46.318703	0	12.949531	0	31.209358	85.784325	28.263119	5.6825762	0	13.566921	9.1548758	0.89600152	0.50630289	0.066244572	0.10399846	0.49369714	0.037753887	307.32727	173.66118	22.721796	35.671326	169.33742	12.949531	2.2119999	-2.2130001	2.2119999	-2.2130001	0.1238698	0.17171261	0.89600152	0.50630289	0.066244572	0.10399846	0.49369714	0.037753887	307.32727	173.66118	22.721796	35.671326	169.33742	12.949531	0.1238698	0.17171261	20.280001	9.212018	4.4518433	13.463495	6.0102477	2.86708	2.9969976	51.645893	23.232105	9.8684454	5	0	0	1	12	47.512615	0	0	17.742489	195.95192	66.391586	0	1.7292	32.897186	17.204689	34.862103	0	3.185575	107.40185	0	179.18858	0	0	10.39944	34.862103	69.776344	0	8.4290028	35.653934	176.43184	14.202898	35.383869	105	0.77333045	342.9986	464.70303	4.8940001	7.858604	-195.77155	-1409.905	178.37257	-8.69804	8.5877399	-5.84302	109.85601	39.201118	0.82706642	50.748371	0.032897636	-7.0447674	0.14428222	4.9641709	0.71981758	14.76517	49.921307	6.8521318	-196.16533	-1407.3724	110.72775	-8.8947201	8.4790802	-5.7653899	0.54572165	6684.4565	4.3128343	5.4222965	-175.07884	-1372.6985	130.61618	-8.7473803	8.6380396	-5.8415399	603.01025	369.83557	233.17471	525.4339	77.576393	818.07623	516.01562	136.66084	302.06061	0.61331552	0.38668448	0.87135148	0.12864853	1.3566539	0.85573274	363.14047	1.0907012	0.027375741	4.430932	1.8975405	0.73312497	329.48438
0	Fc1ccc(cc1)C1=C(C#N)C(=O)N(N)C(N)=C1C#N	304	9	0.44444445	0.80000001	5	2.8775117	8.3911705	735	36	6	28	50.890579	1.8175207	8	5	0.1724138	6	29	3	5	0.1724138	18	2	10.091955	6.809401	5.4057746	3.5713673	1	269.23898	20	0	13	0	1	0	5	1	0	0	21	14.861443	8.2840929	9.5064373	5.1161566	0	0.48464775	5.3923173	102	2.2155836	1.7764528	-1.7764528	0.16028248	0.16098829	2.2085397	19.270084	97.49501	0	0	12.949531	0	26.718348	24.509808	0	35.484978	22.298218	20.21804	0	0.78761154	0.49484253	0.16280238	0.21238846	0.50515747	0.049586076	205.68677	129.2294	42.516258	55.46579	131.92317	12.949531	1.774	-1.777	1.774	-1.777	0.16065389	0.16094542	0.78761154	0.49484253	0.16280238	0.21238846	0.50515747	0.049586076	205.68677	129.2294	42.516258	55.46579	131.92317	12.949531	0.16065389	0.16094542	16.371881	6.8400002	3.1224489	10.256544	4.1677113	1.8640479	2.1373158	35.073345	11.566656	6.9344902	4	0	0	2	12	49.051899	0	0	17.742489	133.59663	24.140093	21.480953	0.78396797	65.671852	8.2605753	23.862217	95.322205	3.185575	8.69907	0	82.879333	0	14.960114	6.7439799	23.862217	80.08062	0	45.088139	77.978447	70.572739	5.2587838	0	119.93	0.82353425	261.15256	326.93115	0.252	6.7098942	-156.61192	-920.64996	68.323334	-9.0930996	9.0930996	-1.01183	57.89521	9.1356192	-0.42473325	36.532558	0.003739455	-6.6238389	-0.048622862	4.3947539	1.0257356	7.8771601	36.957291	6.0818887	-156.50404	-917.09595	54.779251	-9.2745895	9.2745895	-1.24897	0.49322158	2899.6709	3.281749	6.3623629	-138.9778	-890.8241	66.956039	-9.2074499	9.2074499	-1.4642	458.01355	239.8492	218.16435	361.87103	96.14254	425.49249	387.67807	21.684847	37.814426	0.5236727	0.4763273	0.790088	0.20991199	0.92899537	0.84643358	264.74365	1.1295507	0.10584352	2.9377439	1.5607582	0.95575392	238.35938
0	O=[N+]([O-])C=1C=CC=2C(=NC(c3cccc(c3)C3N=C4C=C([N+](=O)[O-])C=CC4=C3OC(=O)C)=C=2OC(=O)C)C=1	304	16	0.5	1	8	3.7732351	10.227439	4621	65	6	54	92.55249	1.713935	16	10	0.1724138	6	58	13	10	0.1724138	39	0	19.828344	14.773502	11.094117	7.7974348	1	512.43396	38	0	26	0	0	0	4	8	0	0	42	27.137098	17.153971	18.117102	10.720346	0	0.32014427	6.3923173	208	1.3076189	2.9898882	-2.9898882	0.091740757	0.093224019	116.52437	57.409481	30.316141	6.6995511	0	42.816101	0	38.973251	38.973251	0	0	5.6825762	105.68603	0	0.6520167	0.42727	0.25135058	0.3479833	0.57273	0.096632726	288.89603	189.31511	111.3686	154.18471	253.76564	42.816101	2.8929999	-2.891	2.8929999	-2.891	0.094365709	0.096506402	0.6520167	0.44137573	0.25135058	0.3479833	0.55862427	0.096632726	288.89603	195.56508	111.3686	154.18471	247.51566	42.816101	0.094365709	0.096506402	29.490931	12.474505	6.4285712	20.095856	8.405036	4.2973266	4.4449048	67.24469	28.391312	12.917602	4	0	0	0	19	38.498993	0	0	0	240.49162	152.7014	0	3.5249901	0	35.175655	69.724205	105.85198	6.37115	57.474087	0	176.43184	0	66.652031	13.22908	83.895439	33.57106	105.85198	30.274178	0	176.43184	21.004423	66.652031	168.96001	0.83875555	443.08075	610.94556	5.0310001	8.2833557	-300.32425	-2399.9553	124.6017	-7.11374	7.11374	-5.05478	125.58813	52.638485	-9.5515442	49.992531	0.21495344	-13.417108	-1.121612	9.2802811	5.8151469	14.583487	59.544075	8.7864275	-300.96317	-2412.6521	124.94444	-7.73597	7.73597	-4.9523201	1.2178231	14416.904	5.3041654	0							741.82147	432.13199	309.68945	487.02377	254.79767	1275.6536	914.20331	122.44252	361.45032	0.58252829	0.41747171	0.65652424	0.34347573	1.7196236	1.2323765	481.05811	1.1724502	0.054798577	4.5483012	2.3708522	1.0647162	437.0625
0	BrC1=CN=C(=O)N=C1O	304	5	0.40000001	0.66666669	3	2.0374763	6.0213828	84	10	0	11	24.053747	2.1867044	2	1	0.090909094	0	11	4	1	0.090909094	7	0	5.7912002	2.0773504	2.8774059	0.53867513	1	189.976	9	1	4	0	0	0	2	2	0	0	9	6.8533711	2.4391575	4.1983771	0.74158162	0	0.7642045	4.1699252	42	2.4235718	0.89206588	-0.89206588	0.27886406	0.38438886	0	23.26351	0	12.949531	27.764715	0	0	43.624847	0	5.6825762	5.6825762	13.566921	0	7.7675405	0.65004706	0.54400039	0.15206075	0.34995297	0.45599961	0.1978922	91.203041	76.324463	21.334461	49.099174	63.977757	27.764715	0.89200002	-0.89200002	0.89200002	-0.89200002	0.27914798	0.38452914	0.65004706	0.54400039	0.15206075	0.34995297	0.45599961	0.1978922	91.203041	76.324463	21.334461	49.099174	63.977757	27.764715	0.27914798	0.38452914	7.1111112	2.7222223	1.704142	6.0847607	2.2784901	1.3961293	1.5404519	15.227586	7.0744138	3.3370848	4	0	0	2	3	11.365152	0	0	0	66.176559	30.390074	27.133842	0.97930002	0	8.4193354	23.862217	25.385227	0	36.626163	0	17.214357	0	45.954094	3.5195301	23.862217	33.57106	25.385227	3.0551045	0	17.214357	8.4193354	45.954094	62.02	1.2469032	140.30222	152.35826	1.605	6.8998799	-84.334991	-304.25168	19.69796	-10.60935	10.38442	-6.93116	178.22684	98.860085	-1.8280785	13.223626	0.00000327	-3.763134	-8.6560335	74.023117	127.9464	0.7760396	15.051704	6.6820412	-84.310684	-304.98737	-13.9383	-10.73926	10.51117	-6.9205098	0.71181566	918.13843	2.1983898	6.460855	-76.666245	-294.71078	-3.8371601	-10.53052	10.10526	-6.7940602	285.54962	107.49332	178.0563	177.50752	108.0421	95.884041	158.82623	70.562996	62.942188	0.37644356	0.62355644	0.6216346	0.3783654	0.33578765	0.55621237	138.59718	1.6256804	0.0000000335	1.6615127	1.2705275	0.000304268	116.85938
0	OC1=NN=C2=Nc3ccccc3N=C21	304.5	7	0.42857143	0.75	4	2.5263374	7.3219037	274	21	0	19	32.571659	1.7142978	5	1	0.047619049	0	21	6	1	0.047619049	15	0	7.0454693	4.809401	4.092598	2.3273504	0	185.166	14	0	9	0	0	0	4	1	0	0	16	9.5436058	5.7151785	6.8433366	3.3164966	0	0.64206427	5	78	1.7452892	1.2667708	-1.2667708	0.17926201	0.27165532	0	30.460646	0	11.190562	29.973255	0	0	24.509808	24.509808	18.842079	0	5.6825762	5.6825762	7.7675405	0.69041544	0.54844922	0.12062055	0.30958456	0.45155075	0.18896401	109.5129	86.994385	19.132692	49.105946	71.624466	29.973255	1.152	-1.151	1.152	-1.151	0.19444445	0.29626411	0.76847756	0.54844922	0.084795192	0.23152241	0.45155075	0.14672722	121.89503	86.994385	13.450116	36.72382	71.624466	23.273705	0.19444445	0.29626411	9.2421875	3.5387523	1.546875	5.9004626	2.1714573	0.92056239	0.91518587	24.375965	9.4260349	4.772768	5	0	0	1	5	30.207232	0	0	0	69.933533	37.539196	13.566921	0.82358998	0	12.656016	0	29.367195	0	66.897072	0	70.572739	0	0	5.3891802	0	66.897072	29.367195	0	0	70.572739	12.656016	0	69.669998	0.8309595	158.61885	222.83397	0.95700002	5.3527732	-102.55433	-515.4411	121.37859	-9.9691801	8.8715801	-5.6362801	38.288044	11.330208	4.8807082	19.581783	0.15120892	-5.297019	0.5624314	1.601626	0.47596499	5.0607886	14.701075	5.3162365	-102.74744	-516.48535	67.449013	-9.7597599	8.8661499	-5.6268101	0.7517367	1251.4874	2.5997562	5.2859869	-90.303383	-497.29395	91.219566	-9.9914103	8.6815996	-5.55654	350.88538	171.85449	179.03088	242.29413	108.59125	217.9115	226.83214	7.1763973	8.9206409	0.48977387	0.51022613	0.69052219	0.30947784	0.62103325	0.64645648	180.95351	1.1254153	0.019071655	2.5384011	1.3986342	0.35055363	164.53125
0	[I-].[I-].[N+]1CCCc2cc3CCC[N+]c3cc12	305	7	1	0	0	2.5695729	7.3165565	279	21	6	34	50.895538	1.4969275	18	0	0	6	34	0	0	0	28	0	13.622968	7.3973413	5.7556543	4.3618073	0	444.09799	16	0	12	0	0	2	2	0	0	0	16	9.3804693	7.9662552	6.932653	5.1161566	0	0.54356444	5	76	0.0000000298	2.7106082	-2.7106082	0.13006307	0.36892089	55.942795	64.231873	13.399102	0	0	0	34.476051	29.65753	0	0	0	0	0	116.17611	0.52003789	0.46461079	0.37012497	0.47996208	0.53538924	0.10983711	163.23129	145.83363	116.17611	150.65216	168.04982	34.476051	2.714	-2.71	2.714	-2.71	0.13006632	0.36900368	0.52003789	0.46461079	0.37012497	0.47996208	0.53538924	0.10983711	163.23129	145.83363	116.17611	150.65216	168.04982	34.476051	0.13006632	0.36900368	14.0625	6.0743804	2.8311112	18.077118	7.9407516	3.7475967	8.9716196	46.022274	19.677727	8.9968262	0	2	2	0	10	0	116.17611	11.365152	11.365152	139.86707	13.399102	0	-6.0232601	175.76367	0	0	36.879158	6.37115	37.736813	0	35.286369	37.736813	5.513495	5.5988798	139.74216	36.0215	0	6.37115	5.513495	110.75999	36.879158	0	33.220001	1.1962062	313.88345	371.25537	5.0240002	6.7707763	-125.29411	-722.88739	131.83659	-4.1385498	4.1385498	-2.2097199	61.913795	4.2054205	34.304089	63.49646	0.065315276	-295.37772	0.75500095	2.2929914	67.763458	-8.9013948	29.192371	9.4648371	-124.96697	-718.28357	148.49918	-3.8701701	3.8701701	-2.48682	19.572994	13274.477	5.4672546	48.619644	-112.72417	-708.84717	-8.8210602	-4.4590201	4.4590201	-3.06178	603.96686	351.15918	252.80766	304.76553	299.20129	953.04602	685.10876	98.351517	267.93726	0.58142132	0.41857871	0.50460643	0.4953936	1.5779774	1.1343483	344.09012	1.6577586	0.040149927	3.6754255	1.4473985	0.73646146	267.89062
0	S=C1NC(=O)C(=NNc2ccc(C)cc2)C(=O)N1	305	11	0.45454547	0.83333331	6	3.1710756	8.0134706	660	25	6	28	53.332909	1.9047468	10	3	0.10344828	6	29	4	4	0.13793103	19	0	10.297856	6.309401	5.5392017	2.8213673	0	262.293	18	0	11	0	0	0	4	2	0	1	19	13.120955	7.2925286	8.5585508	3.8770101	0	0.52150291	5.2479277	90	1.7611339	1.8187073	-1.8187073	0.154853	0.17408745	19.495708	30.228168	31.384512	25.857038	6.6995511	25.899061	0	43.257484	26.718348	0	13.296394	0	27.133842	0.27378201	0.76020896	0.44228792	0.10952365	0.23979102	0.55771208	0.13026737	190.23766	110.67985	27.407623	60.006237	139.56404	32.598614	1.818	-1.818	1.818	-1.818	0.15511551	0.17436744	0.76020896	0.44228792	0.10952365	0.23979102	0.55771208	0.13026737	190.23766	110.67985	27.407623	60.006237	139.56404	32.598614	0.15511551	0.17436744	14.409972	6.43787	3.9958377	11.064463	4.8599648	2.9786816	2.9873834	34.931931	15.96807	6.8728981	4	0	0	3	6	67.939392	0	0	20.786192	94.850967	52.46479	0	0.065820001	36.0215	31.447065	47.724434	0	3.185575	16.663008	0	70.572739	0	81.274788	7.1121101	47.724434	16.663008	36.0215	3.185575	20.644976	70.572739	13.558836	78.518044	114.68	0.84194535	250.2439	311.5321	0.34400001	5.9543028	-139.08618	-796.18298	19.3986	-9.1797504	9.1797504	-1.45992	49.658417	12.056833	-1.0303907	30.047569	0.012388465	-5.9382291	0.42167804	1.8237424	1.3516024	5.2962065	31.077959	4.3724346	-140.85005	-797.01282	5.8750701	-9.2346802	9.2346802	-1.40666	0.61616367	3912.8809	3.8623798	7.4441714	-124.80939	-773.47766	9.8715401	-9.1537104	9.1537104	-1.76285	474.00235	309.58224	164.4201	367.65637	106.346	562.82056	298.91574	145.16216	263.90482	0.65312386	0.34687611	0.77564245	0.22435753	1.1873792	0.63062078	262.66019	1.1345466	0.003940825	3.835942	1.3928268	0.24080507	231.1875
0	FC=1C=CC=C(=NN=C2C3=NC(=O)C=C(N3N=C2N)C(F)(F)F)C=1	305.5	11	0.45454547	0.83333331	6	3.318882	8.8772535	1340	38	0	31	62.31311	2.0101004	7	3	0.090909094	0	33	9	5	0.15151516	24	0	11.620275	6.8867512	6.3626933	3.1487174	0	339.23199	24	0	13	0	4	0	6	1	0	0	26	17.482763	8.0769854	11.253038	4.4048314	0	0.43739632	5.7004399	130	1.6429521	2.2527781	-2.2527781	0.19287667	0.16885912	24.509808	21.326929	9.0208454	53.018253	0	12.949531	9.0455017	31.209358	12.254904	28.263119	41.408482	11.908636	13.566921	6.6511192	0.80328923	0.52797127	0.11676763	0.19671078	0.4720287	0.079943158	221.0117	145.26254	32.126675	54.121708	129.87086	21.995033	2.2520001	-2.2520001	2.2520001	-2.2520001	0.19316164	0.1687389	0.80328923	0.52797127	0.11676763	0.19671078	0.4720287	0.079943158	221.0117	145.26254	32.126675	54.121708	129.87086	21.995033	0.19316164	0.1687389	18.781065	7.3188691	4.2332363	12.767933	4.8843131	2.7875612	2.5984409	37.177551	17.382448	7.2432203	5	0	0	1	11	47.512615	0	0	17.742489	144.74336	55.42931	0	1.4574	32.897186	24.964205	23.862217	0	0	78.652321	0	88.215919	0	59.840454	7.78124	23.862217	129.61679	7.7595162	11.877766	32.897186	88.215919	14.202898	0	95.769997	0.96472281	275.13342	351.63675	4.0657601	4.7725115	-228.00818	-1298.6038	-11.70306	-9.2756996	9.1638098	-6.4180398	67.643578	34.105076	-1.1026325	30.438032	0.0000993	-7.8671637	-0.059343055	3.0127084	0.53484321	0.14700884	31.540665	4.1479897	-227.23706	-1300.2478	-68.289948	-9.6362896	9.2994699	-6.4526501	0.28183645	6002.7227	4.2065468	2.251591	-202.62077	-1250.213	-58.845539	-9.16047	9.1289501	-6.3274498	508.69806	233.74448	274.95358	401.89731	106.80076	526.39258	619.1955	41.209122	92.802948	0.45949548	0.54050452	0.7900508	0.20994921	1.0347838	1.2172161	288.28104	1.305366	0.005137537	3.8801723	1.7131881	0.27811763	259.875
0	Fc1ccc(cc1)C=C(C#N)C1=NC(=O)C=2C=CC=CC=2=N1	305.5	12	0.5	1	6	3.2934546	8.6194363	1084	34	6	31	50.809006	1.6390002	9	3	0.090909094	6	33	7	4	0.12121212	19	1	11.324006	9.1961527	6.4872079	4.9760675	0	290.27701	22	0	17	0	1	0	3	1	0	0	24	15.526733	11.112519	10.669035	7.1742344	0	0.46637034	5.5849624	114	1.5683253	1.4643375	-1.4643375	0.1965846	0.18061769	0	42.805553	29.320351	11.190562	0	12.949531	0	63.483059	55.719166	0	29.107641	11.908636	13.566921	0	0.85771197	0.64352715	0.094335943	0.14228804	0.35647285	0.047952093	231.62634	173.78543	25.475557	38.425087	96.265999	12.949531	1.4630001	-1.466	1.4630001	-1.466	0.19685577	0.18008186	0.85771197	0.64352715	0.094335943	0.14228804	0.35647285	0.047952093	231.62634	173.78543	25.475557	38.425087	96.265999	12.949531	0.19685577	0.18008186	16.84375	7.7134986	4.1103301	10.463639	4.6710658	2.443222	2.2216523	40.580135	15.299863	8.0938416	4	0	0	0	15	42.674564	0	0	0	190.13106	30.839645	0	3.157984	0	9.1182299	23.862217	47.661102	3.185575	39.942207	0	150.26649	17.643185	14.960114	8.2306995	23.862217	79.59053	0	26.158472	9.1210184	141.14548	26.761414	0	65.580002	0.77745426	270.05142	373.36859	3.9619999	4.4107933	-161.40714	-961.92108	99.531174	-9.4778605	9.1682596	-6.2781501	102.23237	7.6382923	-0.55054134	46.892715	0.007525746	-8.0046835	-0.24046005	41.596107	38.102959	6.3381886	47.443256	4.9718318	-161.2845	-957.5202	89.953537	-9.5910797	9.0464602	-6.11273	0.59879911	4892.9609	4.1056275	4.5089421	-146.10039	-934.48999	81.134201	-9.7382202	9.1921396	-6.2899699	512.93311	236.54097	276.39212	425.62885	87.30426	346.05945	405.19086	39.851151	59.131409	0.46115366	0.53884631	0.82979405	0.17020594	0.67466778	0.78994876	288.87415	1.0852745	0.02975031	4.077291	1.4099488	0.70326245	267.46875
0	[Cl+3]([O-])([O-])([O-])[O-].[P+]([O-])(c1ccccc1)(c1ccccc1)c1cc([nH0+](C)c(c1)c1ccccc1)c1ccccc1	305.5	11	0.90909094	10	1	3.287035	9.8847256	2806	59	30	63	101.65587	1.6135852	25	6	0.090909094	30	66	0	6	0.090909094	36	0	22.165695	17.201706	14.603686	9.2974348	0	545.95898	38	0	30	1	0	0	1	5	1	0	41	27.175152	20.597801	18.175688	13.565646	0	0.31455502	6.3575521	198	0.0000000287	2.826277	-2.826277	0.077889092	0.24201789	4.4170794	145.90648	23.238689	0	13.399102	0	0	98.03923	147.05885	14.74075	0	64.77565	0	15.729136	0.8219173	0.6454398	0.15267216	0.1780827	0.3545602	0.025410537	433.40106	340.34363	80.504791	93.903893	186.96135	13.399102	2.829	-2.8269999	2.829	-2.8269999	0.077765994	0.2419526	0.8219173	0.6454398	0.15267216	0.1780827	0.3545602	0.025410537	433.40106	340.34363	80.504791	93.903893	186.96135	13.399102	0.077765994	0.2419526	30.947056	14.254459	8.2834187	24.195438	11.066093	6.3989067	7.0460258	80.389824	43.260174	15.351346	5	0	2	0	29	80.504791	0	14.74075	0	412.03134	16.973961	0	4.2982998	25.402088	0	100.00406	0	0	0	0	400.0347	0	43.905922	14.0223	124.33692	0	0	0	12.953876	388.15005	0	43.905922	89.230003	0.77416968	527.30499	705.21875	9.2290001	19.152531	-280.82114	-2540.0181	326.58026	-9.8267899	9.8267899	-2.5529001	108.46489	5.8070369	0.48969677	76.88987	0.013984216	-81.342346	-0.20234765	10.805837	14.918207	15.15051	76.400169	33.599628	-281.49075	-2389.5513	471.74634	-8.7420797	8.7420797	-3.2430401	7.5652032	16975.559	5.5761189	40.258671	-260.15427	-2337.5273	70.021439	-11.10062	11.10062	-3.3273301	939.30957	442.97195	496.33762	736.40887	202.9007	1253.1676	1403.1465	53.365665	149.97879	0.47159314	0.52840686	0.78398955	0.21601047	1.334137	1.4938062	553.34912	1.079337	0.18996641	4.1660423	2.7358139	1.8157754	505.82812
0	S(C)C=1[nH0]2[nH0]c(N)c(N=Nc3ccc(cc3)C(=O)O)c2N=C(N)C=1C#N	306	14	0.5	1	7	3.553324	9.0859032	1770	44	11	38	71.79834	1.8894299	12	9	0.22499999	11	40	4	10	0.25	24	1	14.22759	8.3094015	8.3524199	3.3213673	0	368.38098	26	0	15	0	0	0	8	2	0	1	28	18.84457	9.7316866	12.455928	4.7079082	0	0.41210872	5.8073549	136	1.563694	2.5771554	-2.5771554	0.11300731	0.14839365	15.004698	23.761095	59.612247	46.318703	10.324173	14.708499	0	69.743355	0	38.602695	27.163528	5.6825762	20.21804	14.418659	0.81088006	0.50882548	0.11667866	0.18911991	0.49117452	0.07244125	280.20633	175.82886	40.319275	65.351952	169.72942	25.032671	2.575	-2.576	2.575	-2.576	0.11300971	0.14829193	0.81088006	0.50882548	0.11667866	0.18911991	0.49117452	0.07244125	280.20633	175.82886	40.319275	65.351952	169.72942	25.032671	0.11300971	0.14829193	20.727041	9	4.3795042	14.79876	6.3320813	3.0489581	3.6041138	47.705517	20.316484	9.3961582	7	0	0	4	9	51.688183	0	0	35.484978	139.09569	70.354904	27.133842	2.4083841	65.794373	28.512962	0	73.046326	27.047791	84.988297	0	71.694641	0	42.388878	9.7844105	23.862217	99.610481	25.385227	22.972897	44.188431	103.46992	10.073384	63.910713	168.03	0.85361779	345.55826	431.55264	1.563	6.5590277	-198.25717	-1326.5475	133.0585	-8.60326	8.60326	-1.30838	72.799484	20.425163	-0.20430231	37.207844	0.056756988	-8.1443243	-0.71901208	4.4424	1.4324019	11.386333	37.412148	4.7611279	-200.12735	-1326.6567	71.920212	-9.15172	9.15172	-1.7101901	0.28344658	8189.5894	4.7150083	4.2110767	-174.73854	-1285.516	99.472748	-8.9500399	8.9500399	-1.85682	607.16248	332.32904	274.83347	478.69101	128.47148	855.74725	707.97101	57.495567	147.77626	0.54734778	0.45265225	0.78840679	0.21159323	1.4094205	1.1660322	359.6662	1.1928954	0.043899778	4.3231101	1.919839	0.90578991	308.8125
0	Clc1ccc(c(Cl)c1)C1Nc2[nH0]c([nH0][nH0]2C(N)=C1C#N)C(F)(F)F	306	11	0.45454547	0.83333331	6	3.1959076	8.8980341	1250	42	11	31	63.558224	2.0502653	7	4	0.12121212	11	33	1	4	0.12121212	20	1	13.077286	6.809401	7.1352153	3.0653841	0	375.14099	24	0	13	2	3	0	6	0	0	0	26	17.645901	7.9472294	11.218564	4.16325	0	0.43739632	5.7004399	132	1.7759404	2.0270014	-2.0270014	0.22401091	0.14100677	9.0394926	42.715549	37.0476	0	15.681574	11.190562	9.0455017	26.718348	71.4188	9.4210396	59.150974	0.13689101	6.6511192	0	0.85679692	0.58178073	0.022761948	0.14320305	0.41821927	0.1204411	255.5118	173.49716	6.7880106	42.70565	124.72028	35.917641	2.0250001	-2.026	2.0250001	-2.026	0.22419754	0.14116485	0.85679692	0.58178073	0.022761948	0.14320305	0.41821927	0.1204411	255.5118	173.49716	6.7880106	42.70565	124.72028	35.917641	0.22419754	0.14116485	18.781065	6.9575	3.6183696	15.270125	5.6027179	2.8936732	3.5647585	40.178551	16.061449	8.0573988	3	0	0	2	15	32.846104	0	0	23.425066	191.81642	38.062698	0	3.8809841	32.897186	53.235859	0	47.661102	5.513495	3.185575	7.7595162	62.258686	3.9819686	125.07672	8.1774101	0	111.1648	7.7595162	29.282785	62.136166	52.929554	0	78.297287	92.550003	0.99911582	298.21744	375.47296	2.25176	2.8435135	-225.5862	-1346.0452	10.69512	-9.2606401	9.2606401	-1.07935	46.385445	12.618895	0.65161598	30.087149	0.013957254	-4.1178746	-0.71820194	5.3639002	0.87413245	-0.98025507	29.435532	3.636447	-223.30612	-1339.9658	-34.958172	-9.7308702	9.7308702	-1.29137	0.5057714	6003.9893	4.0005774	3.5437474	-198.33937	-1298.1696	-27.14587	-9.4930096	9.4930096	-1.57622	531.7193	179.52859	352.1907	498.32373	33.395576	363.54541	713.53839	172.66211	349.99298	0.3376379	0.6623621	0.93719321	0.062806778	0.68371677	1.3419456	314.67114	1.3351698	0.11796612	3.2273455	1.6383176	1.1084704	280.96875
0	O=[N+]([O-])c1cccc(NN=C(C#N)C=2=Nc3ccccc3N=2)c1	307	12	0.5	1	6	3.4339783	8.7349777	1305	33	6	32	55.35754	1.7299231	9	5	0.14705883	6	34	6	6	0.17647059	21	1	11.671367	8.1188021	6.5527201	4.1487174	0	305.27701	23	0	15	0	0	0	6	2	0	0	25	16.233841	9.828063	11.169035	6.0244045	0	0.45137304	5.643856	118	1.46517	1.8377724	-1.8377724	0.1483687	0.14056641	31.209358	51.550224	20.299505	15.318564	0	17.890114	0	36.764713	36.764713	0	31.038883	11.365152	33.931049	0	0.77917099	0.52375954	0.15830511	0.22082904	0.47624046	0.062523931	222.94597	149.8645	45.2962	63.186314	136.26776	17.890114	1.724	-1.723	1.724	-1.723	0.15835267	0.14973883	0.83458644	0.52375954	0.11858518	0.16541353	0.47624046	0.046828352	238.80212	149.8645	33.931049	47.330151	136.26776	13.399102	0.15835267	0.14973883	17.811199	8.3927336	4.5454545	11.285043	5.1955314	2.7644315	2.5492084	40.605137	15.054863	8.0531006	4	0	0	1	11	38.528683	0	0	9.4210396	161.98605	67.428802	0	2.3973739	0	33.244087	0	102.14925	0	50.234066	0	141.14548	0	5.513495	8.6160097	7.0856161	81.293419	54.488148	16.601746	23.401724	141.14548	8.2702427	0	118.72	0.814246	286.13226	374.91986	1.773	5.08885	-169.88109	-1031.1606	229.34212	-9.2989302	8.7472601	-5.9631	157.84671	47.132874	1.1959817	38.383144	2.1955569	-6.068511	-3.8412092	47.277538	82.453041	26.698812	37.18716	6.8516355	-170.13138	-1030.595	196.54808	-9.4851904	9.1529598	-6.1917601	1.5237705	6283.1011	4.5366993	8.6490965	-150.40001	-998.53766	189.4604	-9.2233	9.4398003	-6.4035802	542.1084	267.95963	274.1488	447.16043	94.947975	461.96237	472.35837	6.1891747	10.395988	0.49429157	0.50570846	0.82485425	0.17514573	0.85215867	0.87133563	304.04465	1.1047627	0.000771651	4.438899	1.6675299	0.12330642	276.32812
0	OCC[nH0]1[nH0]cc2c1[nH0]c(O)[nH0]c2N	307.5	7	0.42857143	0.75	4	2.5918467	7.3217683	286	20	9	23	42.251476	1.8370206	9	5	0.20833333	10	24	0	5	0.20833333	14	0	7.2521958	3.9915638	4.0096455	1.2886752	0	195.18199	14	0	7	0	0	0	5	2	0	0	15	10.129392	4.4307213	6.7195454	1.5749149	0	0.61744827	4.9068904	72	2.0324368	1.8101605	-1.8101605	0.14858998	0.21721481	0	68.425003	28.428589	11.190562	20.648346	17.440542	0	0	0	0	20.786192	0	6.6511192	15.535081	0.68126202	0.22724038	0.11732186	0.31873801	0.77275962	0.20141615	128.83035	42.972393	22.186199	60.275089	146.13304	38.088886	1.811	-1.8099999	1.811	-1.8099999	0.14853673	0.21712707	0.68126202	0.22724038	0.11732186	0.31873801	0.77275962	0.20141615	128.83035	42.972393	22.186199	60.275089	146.13304	38.088886	0.14853673	0.21712707	10.515555	4.2448978	2.0204082	7.6689482	3.0127361	1.4042332	1.6503227	25.425137	13.798863	4.7541871	5	0	0	3	4	20.786192	0	0	17.742489	64.866028	39.821667	27.133842	-0.62720001	83.667641	52.010635	0	20.926258	0	0	0	21.50263	0	25.153271	4.8691001	0	102.78109	0	4.3857732	6.6161942	68.551125	20.926258	0	110.08	0.85467893	189.10544	228.36879	-1.55647	3.1928024	-116.80431	-602.24237	18.691589	-9.0085497	9.0085497	-0.28083	18.336025	7.4144902	-5.0395889	10.739936	0.003767777	-5.6343765	0.063219659	0.83920401	1.3662879	-0.72459197	15.779525	2.2980683	-117.2016	-603.11865	-37.789909	-9.3283596	9.3283596	-0.50655001	0.52953839	1485.6959	2.7589579	2.3399856	-102.59306	-581.41956	-22.21063	-9.0314903	9.0314903	-0.63502997	373.43759	273.88898	99.548607	238.78905	134.64853	496.01294	180.18298	174.34036	315.82996	0.73342639	0.26657361	0.63943493	0.36056504	1.3282351	0.48249826	200.69298	1.1624463	0.053435359	2.6089609	1.5576377	0.60308975	167.90625
0	ClC=1C=CC(=NN=C2C3=NC(=O)C=C(N3N=C2N)C)=CC=1	307.5	11	0.45454547	0.83333331	6	3.2584972	8.4729509	964	32	0	31	56.745312	1.8304939	10	3	0.090909094	0	33	9	5	0.15151516	24	0	11.742311	7.3867512	6.4237108	3.3987174	0	301.71698	21	0	13	1	0	0	6	1	0	0	23	14.982763	8.5769854	10.041714	4.6935067	0	0.48250595	5.523562	112	1.5519018	1.6708194	-1.6708194	0.16391201	0.22767401	36.270359	21.326929	0	46.318703	0	12.949531	0	74.466843	29.581947	28.263119	5.6825762	0	13.566921	6.6511192	0.87942487	0.57515502	0.073499285	0.12057513	0.42484495	0.047075842	241.91048	158.21252	20.21804	33.167572	116.86552	12.949531	1.67	-1.6720001	1.67	-1.6720001	0.16407186	0.22727273	0.87942487	0.57515502	0.073499285	0.12057513	0.42484495	0.047075842	241.91048	158.21252	20.21804	33.167572	116.86552	12.949531	0.16407186	0.22727273	15.879017	6.6299357	3.5045972	11.402145	4.6749029	2.4367239	2.5382819	39.129929	16.270069	7.6367359	5	0	0	1	8	47.512615	0	0	17.742489	142.55261	55.42931	0	1.1842999	32.897186	17.204689	23.862217	0	0	73.031906	0	88.215919	0	72.474655	8.2176399	23.862217	69.776344	0	6.2573543	32.897186	88.215919	14.202898	72.474655	95.769997	0.8498503	275.07806	355.02371	3.868	6.6858988	-161.84294	-967.91058	168.02654	-8.7385597	8.7771702	-5.85147	67.483284	33.702412	-2.3069103	30.108761	0.00050987	-3.6238363	-0.13654028	3.1780212	0.48458073	0.63011676	32.415672	5.2962847	-161.29396	-967.75739	105.76067	-9.2527504	8.9615002	-6.1091499	0.4790473	5349.8262	4.2108517	5.2115588	-141.96925	-938.59369	120.23468	-8.8219204	8.7586403	-5.9429202	514.96436	262.04498	252.91934	446.95871	68.005638	437.61514	422.88113	9.1256428	14.733985	0.50886047	0.49113953	0.86794108	0.13205893	0.84979695	0.82118529	290.96417	1.1244985	0.003446483	3.8943138	1.6953719	0.22862253	268.3125
0	BrC(C1C(=O)N(N=C1C)c1ccccc1)C1(Br)C(=O)N(N=C1C)c1ccccc1	307.5	14	0.5	1	7	3.4684446	9.435442	2136	54	12	47	81.768356	1.7397523	18	6	0.12	12	50	4	6	0.12	34	0	18.961475	12.428204	10.786489	6.5207257	1	518.20898	29	2	21	0	0	0	4	2	0	0	32	20.758783	14.18987	13.852097	8.6537189	0	0.38828552	6	160	1.5033058	1.9855807	-1.9855807	0.13664068	0.13603289	40.822639	62.752514	0	0	0	25.899061	0	86.514969	160.77913	0	18.842079	0	27.133842	0	0.87455088	0.69372922	0.064185008	0.12544915	0.30627081	0.061264142	369.71133	293.27002	27.133842	53.032902	129.47421	25.899061	1.987	-1.988	1.987	-1.988	0.13638651	0.13581489	0.87455088	0.69372922	0.064185008	0.12544915	0.30627081	0.061264142	369.71133	293.27002	27.133842	53.032902	129.47421	25.899061	0.13638651	0.13581489	22.203125	8.859375	3.8628571	19.496557	7.7416415	3.3634255	5.2046676	61.066273	28.133726	11.770769	4	0	0	0	17	45.975922	0	0	0	308.6123	52.697266	0	4.3452001	6.0035834	16.031063	52.004757	0	4.4107962	33.326015	0	176.43184	0	164.07372	12.1937	47.724434	33.326015	10.41438	4.2803254	5.513495	176.43184	16.031063	158.56021	65.339996	0.94334304	422.74423	549.33252	4.5669999	0.80452597	-221.44807	-1728.5728	123.83267	-8.8042898	8.8042898	-0.91946	92.523697	29.446838	-3.1833401	45.377018	0.044584341	-0.47017562	0.8637743	5.7888093	0.42172113	11.002673	48.560356	0.73890322	-221.3663	-1714.9901	62.716431	-8.9895897	8.9895897	-1.10621	0.19508673	8102.6553	3.9542234	0.95845085	-204.05614	-1702.8284	71.025108	-8.8624096	8.8624096	-1.5856	665.30078	298.9617	366.33908	636.40967	28.891132	594.03687	728.2821	67.377388	134.24522	0.4493632	0.55063677	0.95657432	0.043425672	0.89288467	1.0946659	423.64734	1.2862275	0.19002509	3.7455928	2.0278449	1.6327739	402.89062
0	S(Sc1ccc(cc1[N+](=O)[O-])C(=O)O)c1ccc(cc1[N+](=O)[O-])C(=O)O	308	13	0.46153846	0.85714287	7	3.5022728	9.1080246	1767	41	12	34	67.670769	1.9903167	8	9	0.25714287	12	35	4	9	0.25714287	19	0	14.151936	7.4641018	8.7337847	3.9760678	1	396.35599	26	0	14	0	0	0	2	8	0	2	27	19.430357	8.8614426	12.201285	5.5993195	0	0.40176207	5.7548876	130	1.9377744	2.4722695	-2.4722695	0.11788798	0.13246429	24.509808	46.434666	0	0	20.648346	42.816101	0	92.492973	0	0	0	0	94.995941	15.535081	0.48435539	0.60167217	0.32756442	0.51564461	0.39832783	0.18808019	163.43745	203.02399	110.53102	173.99547	134.40892	63.464447	2.4719999	-2.4679999	2.4719999	-2.4679999	0.11771844	0.13249595	0.48435539	0.60167217	0.32756442	0.51564461	0.39832783	0.18808019	163.43745	203.02399	110.53102	173.99547	134.40892	63.464447	0.11771844	0.13249595	22.29081	9.9722996	5.9972839	17.77651	7.8760934	4.7039146	5.3849792	44.390343	15.453656	9.0366611	4	0	0	4	14	0	0	0	0	159.16667	110.6782	54.267685	3.2428	0	29.662161	0	152.64047	54.095581	3.1014678	0	105.85911	0	65.876991	9.1827402	61.895664	0	155.74194	6.37115	5.513495	105.85911	15.490929	60.363499	166.24001	0.9799208	337.43292	404.4776	4.3979998	5.9559112	-228.14136	-1492.9144	-77.679359	-10.26097	10.26097	-3.1863699	70.006081	11.67285	-5.8840513	34.273941	0.11655064	-16.408278	1.227109	3.4307656	0.71654111	19.284866	40.157993	6.6030889	-231.72701	-1488.1096	-77.492897	-10.87492	10.87492	-2.4003699	1.5731745	5749.4829	3.8086553	6.4793715	-209.06903	-1451.3502	-104.68893	-10.53448	10.53448	-3.48897	536.508	202.46524	334.04279	228.99272	307.51532	500.49408	824.4176	131.57753	323.92349	0.37737599	0.62262404	0.42682067	0.5731793	0.93287343	1.5366361	346.87198	1.3383341	0.11943354	3.3003647	1.7736276	1.1405783	296.15625
0	O=C1CCC2C3C(CCC12C)C1(C)CCC(O)(C#C)CC1CC13OCCO1	308	11	0.45454547	0.83333331	6	3.0726571	9.2661943	1509	59	0	59	75.034012	1.271763	32	4	0.063492067	0	63	1	5	0.079365082	61	1	16.629778	14.957819	10.777685	9.364356	0	372.505	27	0	23	0	0	0	0	4	0	0	31	19.07914	15.664926	12.764168	9.9797106	0	0.41972107	5.9541965	166	1.5564022	1.9606407	-1.9606407	0.10781289	0.19204858	128.30266	46.96413	12.723906	1.1085443	10.324173	0	0	52.207878	53.303848	25.854858	0	0	13.566921	12.775052	0.89733166	0.44159743	0.073759772	0.10266834	0.5584026	0.028908564	320.46582	157.70856	26.341974	36.666145	199.42342	10.324173	1.957	-1.961	1.957	-1.961	0.10781809	0.19224885	0.89733166	0.44159743	0.073759772	0.10266834	0.5584026	0.028908564	320.46582	157.70856	26.341974	36.666145	199.42342	10.324173	0.10781809	0.19224885	18.992716	6.0096154	2.4615386	17.435646	5.4980445	2.2462783	3.5504427	65.025375	39.772625	10.171945	4	0	0	1	22	18.574432	0	0	0	284.56146	8.458519	13.566921	3.3155079	25.385227	5.6876111	45.861992	58.883091	49.131367	0	0	0	150.94725	66.652031	10.05348	45.861992	25.385227	17.643185	17.030573	0	150.94725	79.028313	66.652031	55.759998	0.70884854	357.13199	525.50714	3.8380001	4.1818757	-202.37918	-1846.1064	-140.01888	-9.9653301	9.9653301	1.0906399	110.61809	25.385565	-2.8497777	43.001698	0.008996046	-5.7506509	0.35558018	10.227045	0.12169205	31.639202	45.851479	4.0509496	-202.97205	-1808.5278	-83.058487	-10.33332	10.33332	0.82348001	0.807643	4856.8423	3.6108625	3.9504595	-190.48958	-1817.2164	-132.23544	-10.22503	10.22503	0.97259998	579.88788	419.78308	160.10478	498.04416	81.843704	821.5155	313.96548	259.67831	507.55002	0.72390389	0.27609611	0.85886288	0.14113712	1.41668	0.54142445	389.96677	0.98326814	0.22386676	2.9533775	1.9072465	1.3973775	378.84375
0	O=C1N=C(N=C=2C=CC=CC1=2)C(C#N)=Cc1ccc(N(C)C)cc1	308.5	13	0.46153846	0.85714287	7	3.4590025	8.8599176	1422	38	6	39	58.816704	1.5081207	15	6	0.14634146	6	41	7	7	0.17073171	27	1	13.393255	11.196153	7.4162598	4.9760675	0	315.35599	24	0	19	0	0	0	4	1	0	0	26	17.104084	13.112519	11.579719	7.1742344	0	0.43739632	5.7004399	124	1.5319448	1.5926639	-1.5926639	0.1807451	0.17594998	32.291866	42.805553	20.299505	11.190562	0	12.949531	0	109.96043	55.719166	0	29.107641	0	13.566921	0	0.91913033	0.63543695	0.041376289	0.080869667	0.36456308	0.039493378	301.37473	208.35417	13.566921	26.516451	119.53702	12.949531	1.5880001	-1.5930001	1.5880001	-1.5930001	0.1813602	0.17576899	0.91913033	0.63543695	0.041376289	0.080869667	0.36456308	0.039493378	301.37473	208.35417	13.566921	26.516451	119.53702	12.949531	0.1813602	0.17576899	18.781065	8.5895061	4.6011772	12.298075	5.5106587	2.908612	2.8237705	48.643894	22.636105	9.253335	4	0	0	0	15	42.674564	0	0	0	237.0005	37.539196	0	2.8135841	3.1243138	9.1182299	23.862217	47.661102	3.185575	105.73659	0	141.14548	17.643185	2.7567475	9.6028996	23.862217	64.630417	3.1243138	26.158472	2.7567475	141.14548	26.761414	65.794373	68.82	0.72165895	327.89117	436.98758	3.724	8.1569796	-164.01799	-1109.0616	155.42535	-8.2677698	9.0374098	-6.14537	125.32181	16.392675	-0.3100951	56.988258	0.042688299	-7.3087616	0.43055657	42.689373	38.454243	8.7782545	57.298355	7.4758415	-164.24695	-1100.1327	126.2565	-8.4847202	9.0438805	-6.1058002	0.86667025	6315.4702	4.4750953	7.346539	-148.34077	-1081.7629	122.39757	-8.5597801	9.1701803	-6.2606602	585.46094	308.49194	276.96899	534.30377	51.157143	489.88519	441.21158	31.522961	48.673615	0.52692151	0.47307852	0.91262072	0.087379254	0.83675134	0.75361407	340.63681	1.0128869	0.01430316	4.7270985	1.6369655	0.56534123	311.34375
0	BrC(C1C(=O)N(N=C1c1ccc([N+](=O)[O-])cc1)c1ccccc1)C1(Br)C(=O)N(N=C1c1ccc([N+](=O)[O-])cc1)c1ccccc1	309	16	0.5	1	8	3.7534814	10.748732	6720	84	24	65	118.41571	1.8217802	20	8	0.11428571	24	70	6	8	0.11428571	40	0	26.107698	17.047005	15.106733	9.6634607	1	732.34497	45	2	31	0	0	0	6	6	0	0	50	31.87974	20.156126	21.606117	13.431671	0	0.28376898	6.643856	248	1.3005137	3.1472225	-3.1472225	0.086324371	0.085819185	59.758926	111.63122	0	0	0	39.298164	0	100.24777	160.77913	0	18.842079	0	94.995941	0	0.77065432	0.64018929	0.1622328	0.22934568	0.35981071	0.067112885	451.25912	374.8649	94.995941	134.2941	210.68831	39.298164	3.151	-3.1459999	3.151	-3.1459999	0.086321801	0.085823268	0.77065432	0.64018929	0.1622328	0.22934568	0.35981071	0.067112885	451.25912	374.8649	94.995941	134.2941	210.68831	39.298164	0.086321801	0.085823268	34.848	14.85683	6.9077964	27.346008	11.590672	5.3668714	7.0435252	85.40786	32.832142	16.901825	4	0	0	0	27	45.975922	0	0	0	388.73648	133.95847	0	6.2184	6.0035834	30.202295	52.004757	101.87002	10.781946	33.326015	0	317.57733	0	102.93518	17.498581	61.895664	33.326015	112.28439	10.651476	11.02699	317.57733	16.031063	91.908188	156.98	0.94104415	585.55322	778.22595	7.7610002	3.4401863	-351.33252	-3279.7209	209.24834	-9.1576099	9.1576099	-1.84762	161.37508	43.029552	-5.019619	92.832207	0.077903055	-5.7716298	2.1773469	9.5873499	1.0780358	13.670714	97.851822	3.5549598	-351.43539	-3245.1074	171.25615	-9.1476097	9.1476097	-1.69636	0.67863697	16064.313	4.6835294	3.699759	-321.46243	-3227.7126	124.87844	-9.2211304	9.2211304	-2.0310299	872.8042	377.40399	493.71689	678.21619	194.58803	1189.2	1553.2334	116.31291	364.03342	0.43240395	0.56566739	0.77705419	0.22294579	1.3625048	1.7795897	582.42493	1.2945032	0.25494927	3.9542263	2.6687932	1.9965879	565.73438
0	O=C1NC(=O)C(=NNc2ccccc2)C(=O)N1	309.5	10	0.5	1	5	3.059757	7.8552389	554	23	6	25	46.122238	1.8448894	8	2	0.07692308	6	26	4	3	0.11538462	16	0	8.5587101	5.3867512	4.7202697	2.4106836	0	232.19899	17	0	10	0	0	0	4	3	0	0	18	12.250712	6.4222851	8.1647034	3.4831634	0	0.54234898	5.1699252	84	1.7770829	1.9560454	-1.9560454	0.16847734	0.13963072	6.6995511	21.326929	0	25.857038	6.6995511	25.899061	17.440542	24.509808	36.764713	0	13.296394	13.566921	27.407623	0	0.58529878	0.52647942	0.18669929	0.41470119	0.47352058	0.22800192	128.45444	115.54546	40.974545	91.013702	103.92268	50.039154	1.957	-1.955	1.957	-1.955	0.16862544	0.13964194	0.58529878	0.52647942	0.18669929	0.41470119	0.47352058	0.22800192	128.45444	115.54546	40.974545	91.013702	103.92268	50.039154	0.16862544	0.13964194	13.432098	6.25	3.7288942	9.1121521	4.1261735	2.4085793	2.2116659	29.740343	13.599656	5.8178606	4	0	0	3	5	50.121803	0	0	20.786192	79.042473	56.738708	0	-0.1795	36.0215	35.9925	47.724434	0	0	16.663008	0	88.215919	0	26.618963	5.9181099	71.586647	16.663008	36.0215	0	20.644976	88.215919	18.104271	0	99.660004	0.84828287	219.46814	273.72827	0.19	4.4518986	-137.81169	-739.85974	-28.48657	-9.2951899	9.2951899	-1.20005	42.487591	13.144882	-8.9080238	20.285078	0.00042019	-7.2939496	0.40277469	1.5796248	1.4624808	7.0748091	29.193102	4.0116591	-138.14406	-738.98212	-46.781818	-9.3390303	9.3390303	-1.2121201	0.2178475	2680.9351	3.3979187	4.6211853	-123.03062	-718.90778	-52.266739	-9.1916599	9.1916599	-1.33083	421.64337	225.57605	196.06732	257.77914	163.86423	441.45233	383.31161	29.50873	58.14072	0.53499252	0.46500748	0.6113677	0.3886323	1.0469804	0.90908962	226.89383	1.1611764	0.00000317	3.4114392	1.4412589	0.006075926	199.96875
0	Brc1ccc2CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2c1OC	309.5	12	0.5	1	6	3.4496253	8.9879313	1586	40	12	36	69.850555	1.9402932	11	6	0.15789473	12	38	3	7	0.18421052	23	0	14.440701	8.5938578	7.8249011	4.3558245	0	407.17999	25	1	15	0	0	0	4	5	0	0	27	18.137465	9.8614426	11.917923	5.932653	0	0.42433795	5.7548876	132	1.5458972	1.9622842	-1.9622842	0.15125076	0.17640455	58.945393	69.592133	6.6995511	8.6190128	0	13.399102	0	70.343193	12.254904	0	13.296394	0	67.862099	2.503756	0.74107903	0.51391768	0.21750379	0.25892097	0.48608235	0.041417181	239.75058	166.26035	70.365852	83.764954	157.25519	13.399102	1.962	-1.96	1.962	-1.96	0.15137614	0.17653061	0.74107903	0.51391768	0.21750379	0.25892097	0.48608235	0.041417181	239.75058	166.26035	70.365852	83.764954	157.25519	13.399102	0.15137614	0.17653061	19.753086	8.3471403	4.1352797	15.766823	6.5959759	3.2431521	4.1599035	45.194721	18.403276	8.9596863	1	0	0	1	13	9.4210396	0	0	9.4210396	188.8596	105.62257	0	3.7196701	10.999887	34.816208	0	101.87002	6.37115	70.915283	0	91.271027	0	59.467766	9.5032501	14.171232	27.662895	101.87002	11.614578	29.213575	107.08433	2.7567475	81.337959	125.26	0.97970414	323.51553	415.61526	4.2919998	6.0228229	-210.08568	-1340.1335	115.75131	-9.3461704	9.3461704	-1.76243	99.803925	43.652809	-8.1868458	48.520153	0.000656693	-7.9392753	-1.3604016	5.4986339	2.3876283	3.4920747	56.707001	5.763432	-210.30133	-1329.7698	110.06125	-9.5123301	9.5123301	-1.75929	0.62151122	9222.9766	4.7592916	6.1250262	-191.15884	-1310.2172	78.511078	-9.3178701	9.3178701	-1.78553	566.29968	273.83313	292.46652	404.42169	161.87796	537.26062	573.23438	18.633387	35.97377	0.48354813	0.5164519	0.71414787	0.28585213	0.94872141	1.0122457	336.80032	1.3131529	0.006372962	3.7855191	1.9059693	0.30220115	310.07812
0	O=C1N=NC(=O)c2cc3CCCc3cc12	310	6	0.33333334	0.5	4	2.4972289	7.5400944	324	24	6	23	37.988178	1.6516598	8	0	0	6	25	3	0	0	16	0	7.9869447	6.276021	4.9172692	3.8618073	0	200.19699	15	0	11	0	0	0	2	2	0	0	17	10.413849	6.9996357	7.2540202	4.7828231	0	0.61261392	5.0874629	84	1.7958852	1.0086057	-1.0086057	0.2937642	0.26140577	25.592316	12.947851	0	0	0	25.899061	0	55.030827	0	18.842079	0	0	27.133842	0	0.67945486	0.61051196	0.16400424	0.32054514	0.38948804	0.1565409	112.41307	101.00674	27.133842	53.032902	64.439232	25.899061	1.006	-1.007	1.006	-1.007	0.2942346	0.26216486	0.67945486	0.61051196	0.16400424	0.32054514	0.38948804	0.1565409	112.41307	101.00674	27.133842	53.032902	64.439232	25.899061	0.2942346	0.26216486	10.173011	3.7855999	1.6457143	6.9294214	2.49998	1.0593721	1.1548944	28.498344	11.981656	5.3980012	4	0	0	0	9	45.975922	0	0	0	87.876633	25.899061	0	1.92144	0	10.517568	0	0	60.466732	71.062828	0	35.286369	18.868406	0	5.1984	47.724434	33.326015	0	12.7423	0	91.891586	10.517568	0	58.860001	0.80215234	165.44598	249.57478	1.23	6.1677165	-111.49434	-596.9538	13.53793	-10.03073	10.03073	-1.93933	52.525166	23.891096	0.89435387	27.966347	0.019469518	-1.5339348	0.67146641	1.335144	0.047736291	-1.3583583	27.071993	5.9577956	-111.74517	-594.44586	-16.848351	-10.10271	10.10271	-1.8966399	0.62061	1492.5271	2.7304382	6.2304358	-101.33585	-581.09442	-6.5489702	-9.6799898	9.6799898	-1.86812	365.86087	193.17293	172.68796	267.98441	97.876488	194.33197	173.89677	20.484982	20.435204	0.52799559	0.47200441	0.73247623	0.2675238	0.53116357	0.47530845	195.1335	1.0959377	0.038157597	2.4682796	1.5145695	0.482153	182.67188
0	S=C1NC2(c3ccccc3NC2=O)C=2CCCC=2C1C#N	311	9	0.44444445	0.80000001	5	2.7784283	8.5426445	766	42	6	34	56.113132	1.6503862	13	1	0.027027028	6	37	3	1	0.027027028	27	1	12.088279	9.0080719	7.4405856	5.4004827	0	295.366	21	0	16	0	0	0	3	1	0	1	24	14.612519	10.198306	10.180706	6.7406001	0	0.49641782	5.5849624	122	1.7254281	1.514151	-1.514151	0.16810314	0.21379824	34.500408	41.626434	40.003525	8.6190128	0	12.949531	0	51.451534	36.764713	0	17.742489	0	13.703812	0.13689101	0.89595962	0.46524352	0.053750645	0.10404041	0.53475648	0.050289761	230.70811	119.79944	13.840703	26.790234	137.69891	12.949531	1.515	-1.516	1.515	-1.516	0.16831683	0.21372032	0.89595962	0.46524352	0.053750645	0.10404041	0.53475648	0.050289761	230.70811	119.79944	13.840703	26.790234	137.69891	12.949531	0.16831683	0.21372032	14.583333	5.2739224	1.9262782	11.402889	4.0692358	1.4711249	2.2095735	43.830311	18.289692	8.2268705	3	0	0	2	13	62.69392	0	0	11.365152	139.79312	28.324696	0	2.468384	18.01075	23.982883	23.862217	47.661102	7.5963712	6.37115	0	70.572739	56.605217	47.948776	8.2581396	23.862217	31.059357	22.421547	26.158472	20.767498	127.17796	5.9721327	45.192028	97.010002	0.78789639	257.49835	374.87924	0.34900001	8.1422653	-145.73924	-1026.5225	81.309151	-8.8254099	8.8254099	-0.59331	57.605549	23.066082	3.901896	27.475664	0.095226824	-7.2303524	-0.81578588	4.6212935	0.57281792	3.1630678	23.573769	7.299355	-147.42786	-1024.0608	62.143551	-9.2277098	9.2277098	-0.58218002	1.0268931	2861.6982	3.1126599	9.0249596	-132.70012	-1001.6383	74.339333	-9.0249596	9.0249596	-1.17219	490.85968	324.87051	165.98918	454.10663	36.753059	492.1788	251.6396	158.88132	240.5392	0.66183984	0.33816016	0.92512512	0.074874878	1.0026873	0.51265079	295.02322	1.104301	0.24430652	2.6385419	1.6130297	1.304162	267.46875
0	O=C(OCC)C(C#N)=Cc1ccc(N(C)C)cc1	311	11	0.45454547	0.83333331	6	3.224262	8.0181131	681	24	6	34	51.670769	1.5197284	16	9	0.2647059	6	34	2	10	0.29411766	25	1	10.804782	9.0938578	5.6443887	3.6058242	0	244.29399	18	0	14	0	0	0	2	2	0	0	18	13.543606	10.259149	8.5789175	4.8981781	0	0.50325835	5.1699252	82	2.3514152	1.3453929	-1.3453929	0.22608602	0.23129842	45.088024	44.808994	22.508045	0	0	0	14.708499	104.19831	24.509808	0	17.742489	0	13.566921	2.503756	0.89373112	0.56112474	0.055485994	0.1062689	0.43887526	0.050782908	258.85568	162.52129	16.070677	30.779177	127.11356	14.708499	1.341	-1.344	1.341	-1.344	0.22669649	0.23139881	0.89373112	0.56112474	0.055485994	0.1062689	0.43887526	0.050782908	258.85568	162.52129	16.070677	30.779177	127.11356	14.708499	0.22669649	0.23139881	16.055555	8.2268429	5.2674899	11.507396	5.7699037	3.6353006	3.6886981	39.112686	23.005312	7.1575785	2	0	0	0	12	31.30941	0	0	0	223.0249	23.911806	0	2.2226839	3.1243138	7.7454643	34.862103	68.587364	3.185575	68.97995	0	70.572739	17.643185	36.082764	7.0991998	34.862103	31.059357	3.1243138	22.972897	2.7567475	70.572739	46.314907	99.120392	53.330002	0.6996907	289.63486	349.14569	2.1530001	6.4972987	-132.95311	-797.77161	-7.85568	-8.3904696	8.3904696	-0.72141999	54.740044	12.173916	-1.1431239	34.417202	0.02276318	-2.8333564	1.1846462	2.7080202	0.24058148	4.2334933	35.560326	6.1218638	-133.27516	-793.38116	-3.86113	-8.6227198	8.6227198	-0.74401999	0.58680493	3618.9548	3.8488872	5.2933731	-122.09382	-780.49628	-5.3594499	-8.6090002	8.6090002	-0.93243003	520.66125	317.48187	203.1794	480.23288	40.428394	425.74319	273.07312	114.30249	152.6701	0.60976666	0.39023334	0.92235184	0.07764817	0.81769705	0.52447361	292.04156	0.95713598	0.044155605	4.12321	1.438997	0.86641979	255.23438
0	Clc1ccc(cc1)C=NNc1ccccc1	311	11	0.45454547	0.83333331	6	3.2172325	7.6378632	526	18	12	27	40.2225	1.4897221	11	3	0.10714286	12	28	1	4	0.14285715	15	0	9.3546095	7.2735028	5.3194785	4.0207257	0	230.698	16	0	13	1	0	0	2	0	0	0	17	11.217332	8.8031187	7.8433366	5.857738	0	0.56510133	5.0874629	76	1.5451483	0.93013692	-0.93013692	0.16646524	0.21850926	27.965214	42.653858	0	8.6190128	0	0	0	51.228157	90.856468	0	3.8753545	9.4210396	0	0	0.95984536	0.66226923	0.040154614	0.040154614	0.33773077	0	225.19806	155.38101	9.4210396	9.4210396	79.238083	0	0.92900002	-0.93099999	0.92900002	-0.93099999	0.16684607	0.21804512	0.95984536	0.66226923	0.040154614	0.040154614	0.33773077	0	225.19806	155.38101	9.4210396	9.4210396	79.238083	0	0.16684607	0.21804512	12.456747	6.6666665	4.4236112	9.3357086	4.8913193	3.1940265	2.8539958	34.594723	13.105277	6.7621918	1	0	0	1	13	9.4210396	0	0	9.4210396	198.88618	6.6995511	0	3.8123	0	17.888229	17.214357	0	3.185575	16.663008	0	162.28926	0	41.905392	6.9450698	0	16.663008	0	3.185575	24.145582	158.78867	0	56.363003	24.389999	0.74621892	234.61909	309.15591	4.5229998	2.3538849	-112.80901	-607.59857	87.183121	-8.3569603	8.3569603	-0.43731001	46.913406	6.1107616	0.38071817	34.373421	0.000209178	-2.049964	0.21524321	2.4386711	0.14329544	3.7750988	33.992702	2.3756881	-112.07742	-605.08563	78.37236	-8.60567	8.60567	-0.68554002	0.42798102	3846.26	4.0831695	1.9763947	-101.85542	-590.99255	83.36869	-8.5080004	8.5080004	-0.60566998	466.9549	219.58525	247.36966	462.98868	3.9662242	203.99469	230.30115	27.784409	26.306456	0.47024935	0.52975065	0.99150622	0.008493805	0.43686166	0.49319783	252.62486	0.98886019	0.0000237	3.7510784	1.4902596	0.018263759	233.29688
0	S=C(N)C(C#N)=Cc1ccc([N+](=O)[O-])cc1	311	9	0.44444445	0.80000001	5	3.0391102	7.671484	484	21	6	23	44.416271	1.9311422	7	5	0.2173913	6	23	3	6	0.26086956	13	1	8.8997698	5.3867512	4.6121268	2.8987174	0	233.25099	16	0	10	0	0	0	3	2	0	1	16	12.129392	6.5520415	7.5409126	4.1910715	0	0.54356444	5	74	2.3290448	1.2061892	-1.2061892	0.22480759	0.25782296	24.509808	47.86301	48.622536	0	0	6.6995511	0	47.648865	0	0	17.742489	0	33.931049	6.6511192	0.79765463	0.45352092	0.17367415	0.20234534	0.54647905	0.028671186	186.3867	105.97352	40.582169	47.281719	127.69491	6.6995511	1.2079999	-1.205	1.2079999	-1.205	0.22433774	0.2580913	0.79765463	0.45352092	0.17367415	0.20234534	0.54647905	0.028671186	186.3867	105.97352	40.582169	47.281719	127.69491	6.6995511	0.22433774	0.2580913	14.0625	6.6666665	4.4236112	10.012151	4.6281219	3.0129559	2.896091	30.07155	10.048449	6.1867118	2	0	0	1	9	49.126999	0	0	17.742489	107.78709	49.306213	0	1.559884	32.897186	7.798965	0	98.596107	3.185575	3.185575	0	70.572739	17.643185	47.948776	6.34728	7.0856161	31.059357	50.935009	22.972897	35.653934	70.572739	18.356533	45.192028	127.72	0.84876341	233.66843	274.81274	1.0599999	3.6147623	-122.6138	-646.82819	96.925926	-9.08078	9.08078	-1.77792	47.521919	6.9495726	-0.63338387	27.047649	0.036940239	-4.746191	0.83383787	1.8968039	0.35158843	10.757117	27.681032	3.7945626	-124.26998	-642.20532	108.87413	-9.6541405	9.6541405	-1.59638	0.78370118	2626.2534	3.3554947	3.8600187	-110.44842	-625.61316	102.58853	-9.3839703	9.3839703	-2.0067899	422.05865	259.14642	162.91223	329.93271	92.125923	313.04886	196.30925	96.234177	116.73962	0.61400568	0.38599432	0.78172243	0.21827754	0.74171889	0.46512315	238.75562	1.1518568	0.14349505	2.6295872	1.31321	0.9961071	202.5
0	O=C(C)c1[nH0][nH0](c2cc3[nH0]([nH0]c(c3cc21)C(=O)C)c1ccccc1)c1ccccc1	311	12	0.5	1	6	3.3411484	9.5634737	2235	53	24	48	72.980453	1.520426	18	6	0.11538462	26	52	2	6	0.11538462	24	0	16.533554	13.928204	9.6259565	7.4760675	0	394.43399	30	0	24	0	0	0	4	2	0	0	34	20.827698	16.258783	14.541714	10.420687	0	0.38632196	6.0874629	168	1.4059869	1.9243293	-1.9243293	0.093807608	0.15104319	67.504753	77.982834	13.399102	16.917038	0	0	0	73.529427	73.529427	0	18.842079	0	27.133842	0	0.92643434	0.52335852	0.073565647	0.073565647	0.47664148	0	341.70465	193.03477	27.133842	27.133842	175.80373	0	1.927	-1.924	1.927	-1.924	0.093928389	0.1512474	0.92643434	0.52335852	0.073565647	0.073565647	0.47664148	0	341.70465	193.03477	27.133842	27.133842	175.80373	0	0.093928389	0.1512474	21.82526	9.0944004	4.0833335	14.257869	5.8456693	2.5946419	2.7782261	60.246273	25.553726	11.535915	4	0	0	0	16	45.975922	0	0	0	252.93591	57.114346	0	4.7695999	0	48.254379	0	0	53.237926	0	0	226.66591	0	66.652031	11.5707	47.724434	36.879158	0	5.513495	14.947698	211.71822	11.375222	66.652031	69.779999	0.7399655	368.8385	533.04376	3.734	3.4958453	-207.40858	-1641.3207	158.19791	-8.6079597	8.6079597	-1.14984	91.287178	10.834512	1.8636608	62.196468	0.097121082	-3.0891707	1.5082976	7.9403954	0.51257294	8.7103815	60.332809	4.7347836	-207.80539	-1630.906	80.571404	-8.7183704	8.7183704	-0.94475001	0.10554719	7054.3975	4.2290497	3.6614943	-188.77925	-1607.855	89.845863	-8.4746399	8.4746399	-1.3224699	638.40076	338.24463	262.95319	569.2301	69.17067	651.79736	505.92191	75.291451	145.87549	0.52983117	0.41189355	0.89165008	0.10834991	1.0209846	0.79248321	402.16409	1.0296857	0.019564828	3.3161688	3.1939249	0.46384689	383.0625
0	O=C1CC(C)(C)CC=2Nc3c4ccccc4ccc3C(c3ccc(O)cc3)C1=2	312.5	11	0.45454547	0.83333331	6	3.1669381	9.3725243	1764	53	16	51	67.155365	1.3167719	23	4	0.07272727	17	55	2	4	0.07272727	36	0	16.120529	14.765066	9.7673712	8.8396397	0	369.46399	28	0	25	0	0	0	1	2	0	0	32	19.465891	16.758783	13.427453	11.456256	0	0.40790597	6	162	1.4662187	1.6458753	-1.6458753	0.13203508	0.21862674	73.436745	51.112381	8.6190128	8.458519	10.324173	0	0	39.836739	135.53459	0	0	0	13.703812	7.7675405	0.90884143	0.56435305	0.061558921	0.091158591	0.43564695	0.02959967	316.99799	196.84268	21.471352	31.795525	151.95082	10.324173	1.649	-1.646	1.649	-1.646	0.13159491	0.21871203	0.90884143	0.56435305	0.061558921	0.091158591	0.43564695	0.02959967	316.99799	196.84268	21.471352	31.795525	151.95082	10.324173	0.13159491	0.21871203	19.933594	7.6018324	3.6548443	14.696159	5.5364428	2.6387584	2.9058731	62.040237	26.761761	11.053926	2	0	0	2	21	13.566921	0	0	5.6825762	261.77008	30.316141	13.566921	5.7459998	25.385227	23.698362	23.862217	0	6.37115	5.9423227	4.4107962	181.57777	37.736813	74.652206	11.25685	23.862217	25.385227	0	21.967697	25.913427	214.16866	5.6876111	66.652031	49.330002	0.69971865	348.79352	528.01794	5.3379998	5.9103193	-189.27	-1575.8062	-6.2779598	-8.0518303	8.0518303	-0.52920997	85.99649	8.4415073	-0.72368836	66.416992	0.039391059	-3.8166425	0.09784817	9.5854025	0.27485669	1.4153479	67.140678	5.3153706	-189.5858	-1562.3822	-0.25867	-8.1409597	8.1409597	-0.59192002	0.79665744	5589.9395	3.8897123	4.9278879	-176.31219	-1553.3145	-19.47138	-8.1934299	8.1934299	-0.62998998	619.90149	387.10938	232.79211	547.32758	72.573921	638.34338	383.17581	154.31726	255.16754	0.62446916	0.37553081	0.8829267	0.11707331	1.0297496	0.61812371	387.34384	1.0020212	0.16530177	3.0986683	2.7027261	1.2598356	368.71875
0	ClC=1C=CC(=NN=C2C3=NC(=O)C=C(N3N=C2N)c2ccccc2)=CC=1	312.5	14	0.5	1	7	3.4921665	9.1008482	1711	41	6	38	65.833267	1.7324545	12	3	0.073170729	6	41	9	5	0.12195122	26	0	14.129063	9.7735023	8.0843945	5.059401	0	363.78799	26	0	18	1	0	0	6	1	0	0	29	18.095648	11.68987	12.614194	7.2659864	0	0.42228913	5.8579812	140	1.3799261	1.9325762	-1.9325762	0.14188854	0.19683675	18.983191	49.353413	0	46.318703	0	12.949531	0	55.719166	90.856468	28.263119	5.6825762	0	13.566921	6.6511192	0.89898539	0.61136872	0.061575748	0.10101464	0.38863131	0.039438888	295.17664	200.73936	20.21804	33.167572	127.60484	12.949531	1.932	-1.9349999	1.932	-1.9349999	0.14182195	0.19638243	0.89898539	0.61136872	0.061575748	0.10101464	0.38863131	0.039438888	295.17664	200.73936	20.21804	33.167572	127.60484	12.949531	0.14182195	0.19638243	19.322235	8.56633	4.3795042	13.407915	5.8497729	2.9564946	3.016664	49.263515	18.456484	9.693553	5	0	0	1	13	47.512615	0	0	17.742489	194.39517	55.42931	0	2.3216	32.897186	17.204689	23.862217	0	3.185575	70.275162	0	179.18858	0	39.148643	10.28384	23.862217	69.776344	0	6.6861815	35.653934	176.43184	14.202898	39.148643	95.769997	0.81645823	328.34421	445.56839	5.5300002	7.1420307	-190.76164	-1279.056	203.99638	-8.7012796	8.7465897	-5.8228598	92.150597	34.608475	-1.7981869	45.41938	0.006509737	-4.8805194	-0.090284139	4.5185456	0.56787342	7.687973	47.217567	5.8521061	-190.19208	-1278.2102	139.84431	-9.1627703	8.9106703	-6.06809	0.46085763	8400.585	4.8054113	5.6982603	-168.95479	-1245.4381	156.29097	-8.7764301	8.7083502	-5.8762202	603.31055	295.42813	307.88239	536.71887	66.591644	570.76715	595.75244	12.45425	24.985258	0.48967841	0.51032162	0.88962293	0.11037707	0.94605869	0.9874723	353.27756	1.119886	0.021543942	4.4972377	1.741063	0.66009802	324.84375
0	O=C(N(c1cc(ccc1C=CC(=O)O)C=CC(=O)O)C(=O)C)C	312.5	11	0.45454547	0.83333331	6	3.2537167	8.7795057	1220	32	6	38	61.308113	1.6133714	15	11	0.28947368	6	38	6	13	0.34210527	26	0	12.516086	9.5414515	6.4939318	4.559401	0	317.297	23	0	16	0	0	0	1	6	0	0	23	17.56855	10.991199	10.718122	6.2540202	0	0.42622864	5.523562	108	2.7891707	2.2274253	-2.2274253	0.12751332	0.14722337	87.597481	36.557255	0	0	46.547409	29.416998	0	41.181789	24.509808	0	0	0	54.267685	15.535081	0.56566954	0.40372142	0.20798557	0.43433046	0.59627855	0.2263449	189.84633	135.49437	69.802765	145.76717	200.11914	75.964409	2.224	-2.2290001	2.224	-2.2290001	0.12769784	0.14715119	0.56566954	0.40372142	0.20798557	0.43433046	0.59627855	0.2263449	189.84633	135.49437	69.802765	145.76717	200.11914	75.964409	0.12769784	0.14715119	21.043478	10.095734	7.1836734	14.735586	6.9447188	4.875	4.4493265	44.073895	22.210106	8.2462435	6	0	0	4	11	27.133842	0	0	0	173.89345	62.015614	54.267685	1.7816	3.1243138	26.008495	95.448868	50.770454	6.37115	0	0	88.215919	35.286369	69.408775	8.3622599	95.448868	0	53.894768	6.37115	2.7567475	88.215919	61.294865	66.652031	111.98	0.79122305	335.61349	401.02094	2.0480001	2.5299766	-190.07979	-1247.5586	-172.92799	-10.02233	10.02233	-1.32133	88.867104	16.202801	-8.7474928	31.304464	0.34181321	-6.9593053	0.45744693	4.6562829	1.2673267	35.904297	40.051956	1.7480632	-190.6824	-1225.692	-184.00967	-9.8727903	9.8727903	-1.03918	0.47485107	4472.1763	3.7542784	1.9190823	-175.65872	-1224.5176	-195.98717	-9.9207697	9.9207697	-1.33096	522.92755	310.81354	212.11403	286.18326	236.74431	691.24933	472.80219	98.699509	218.44713	0.59437203	0.40562794	0.54727131	0.45272866	1.3218834	0.90414464	323.99396	1.1060462	0.13916849	3.0659134	1.8485717	1.1437479	286.875
0	O=C1CC(C)(C)CC=2Nc3ccc4ccccc4c3C(c3ccc(O)cc3)C1=2	314	10	0.5	1	5	3.1306245	9.3777466	1740	53	16	51	67.155365	1.3167719	23	4	0.07272727	17	55	2	4	0.07272727	36	0	16.120529	14.765066	9.7673712	8.8396397	0	369.46399	28	0	25	0	0	0	1	2	0	0	32	19.465891	16.758783	13.427453	11.456256	0	0.40790597	6	162	1.4886447	1.6399659	-1.6399659	0.13251084	0.21941453	71.228203	51.112381	8.6190128	8.458519	10.324173	0	0	54.300182	123.27969	0	0	0	13.703812	7.7675405	0.90884143	0.57068497	0.061558921	0.091158591	0.429315	0.02959967	316.99799	199.05122	21.471352	31.795525	149.74228	10.324173	1.642	-1.6390001	1.642	-1.6390001	0.13215591	0.21964613	0.90884143	0.57068497	0.061558921	0.091158591	0.429315	0.02959967	316.99799	199.05122	21.471352	31.795525	149.74228	10.324173	0.13215591	0.21964613	19.933594	7.6018324	3.6548443	14.696159	5.5364428	2.6387584	2.9058731	62.040237	26.761761	11.053926	2	0	0	2	21	13.566921	0	0	5.6825762	261.77008	30.316141	13.566921	5.7459998	25.385227	23.698362	23.862217	0	6.37115	5.9423227	4.4107962	181.57777	37.736813	74.652206	11.25685	23.862217	25.385227	0	21.967697	25.913427	214.16866	5.6876111	66.652031	49.330002	0.69971865	348.79352	528.01794	5.3379998	4.1715159	-189.26921	-1595.6702	-5.8511801	-8.0950499	8.0950499	-0.38001999	86.235924	8.5126982	-1.421186	65.858307	0.063466914	-2.7137055	0.052860253	9.8625259	0.2789039	1.8860686	67.279488	3.436291	-189.58281	-1578.4146	1.32513	-8.1821203	8.1821203	-0.49200001	0.52385628	5209.7661	3.7551134	3.2254744	-176.31107	-1570.4954	-18.865219	-8.2666302	8.2666302	-0.51716	614.19519	382.64084	231.55437	543.2713	70.923912	628.29626	379.51761	151.08647	248.77864	0.6229955	0.37700453	0.88452548	0.11547454	1.0229586	0.61791039	387.65231	0.99859351	0.16759783	3.2980731	2.2743208	1.3501886	369.98438
0	O=C1Oc2ccccc2C=2N=C(=O)C(=CC1=2)C(=O)OCC	314	11	0.45454547	0.83333331	6	3.0926573	8.5008116	874	37	6	31	50.147804	1.6176711	10	4	0.12121212	6	33	6	4	0.12121212	21	0	11.082314	8.5938578	6.3224411	4.3618073	1	284.24698	21	0	15	0	0	0	1	5	0	0	23	14.982763	9.8614426	10.113392	5.8400998	0	0.48250595	5.523562	112	1.7388091	1.7630603	-1.7630603	0.17328209	0.17648476	15.004698	62.175606	2.2085397	12.949531	0	0	29.416998	43.257484	36.764713	0	5.6825762	13.566921	29.637598	2.503756	0.70325971	0.51907361	0.18054493	0.29674029	0.48092639	0.11619537	178.04315	131.41306	45.708275	75.125275	121.75537	29.416998	1.763	-1.762	1.763	-1.762	0.17356779	0.17650397	0.70325971	0.51907361	0.18054493	0.29674029	0.48092639	0.11619537	178.04315	131.41306	45.708275	75.125275	121.75537	29.416998	0.17356779	0.17650397	15.879017	6.6299357	3.0623817	10.638111	4.3438621	1.9721845	2.2004993	38.177929	18.958071	7.3253336	4	0	0	0	10	46.383339	0	0	0	137.13501	62.532112	0	1.6488	10.999887	19.52449	82.58654	20.926258	3.185575	23.156679	0	90.972672	0	38.569443	7.1834502	82.58654	27.785418	0	14.800153	2.7567475	88.215919	40.450748	33.326015	82.029999	0.82057685	253.16843	346.39899	2.8570001	2.4947321	-167.57129	-1016.8878	-83.623016	-9.94312	10.16707	-6.9416699	96.965851	44.532043	-1.8885204	43.248043	0.038607489	-6.0946245	-1.2850416	5.2845154	0.39330569	5.1476836	45.136562	2.2488916	-168.03117	-1009.5764	-112.01744	-9.6642799	10.12279	-6.7827401	0.30951369	3568.7244	3.5433052	2.0303149	-154.36661	-995.60931	-108.80755	-9.8603096	10.02462	-6.8572998	483.28418	274.4646	208.8196	357.24805	126.03615	483.88107	367.94012	65.644989	115.94094	0.5679155	0.43208447	0.73920906	0.26079094	1.001235	0.76133287	272.68994	1.1381261	0.015560563	3.8930202	1.4768358	0.48562306	249.75
0	O=C1N(N=C(C)C1=NNc1ccc(cc1)C(=O)O)c1ccccc1	314	14	0.5	1	7	3.558603	8.8414268	1497	36	12	38	63.876522	1.6809611	14	6	0.15000001	12	40	4	7	0.175	24	0	12.801503	9.6961527	7.1819401	4.9820509	0	322.32401	24	0	17	0	0	0	4	3	0	0	26	17.104084	11.405413	11.558551	7.0268402	0	0.43739632	5.7004399	124	1.4546694	2.0304804	-2.0304804	0.14793406	0.1612867	21.704248	51.787575	0	15.318564	10.324173	14.708499	12.949531	92.2771	36.764713	0	22.717434	0	27.133842	7.7675405	0.7674818	0.59549755	0.11134478	0.23251823	0.40450245	0.12117343	240.56964	186.66063	34.901382	72.883583	126.79259	37.982204	2.03	-2.0280001	2.03	-2.0280001	0.14778325	0.1612426	0.7674818	0.59549755	0.11134478	0.23251823	0.40450245	0.12117343	240.56964	186.66063	34.901382	72.883583	126.79259	37.982204	0.14778325	0.1612426	18.781065	8.5895061	4.6011772	12.87149	5.7811685	3.0566046	3.1005106	46.061104	19.860897	8.8046541	5	0	0	3	11	32.409	0	0	9.4210396	173.89345	54.456234	27.133842	2.5754001	3.0017917	36.405972	23.862217	25.385227	27.047791	33.326015	0	158.78867	0	38.839512	9.1496	47.724434	33.326015	28.387018	3.185575	23.401724	158.78867	18.517742	33.326015	94.360001	0.77772778	313.45322	414.44321	2.872	6.4527287	-180.14793	-1159.5332	45.729568	-8.75457	8.75457	-1.29925	94.836189	35.321541	3.1415172	46.320774	0.034763988	-8.0892143	-0.41365221	4.0701089	0.66224885	9.502655	43.179256	5.7138443	-180.56023	-1157.2866	4.5190902	-8.8147497	8.8147497	-1.30119	0.96979249	7360.7695	4.7787609	5.8606687	-162.91451	-1132.0852	10.72379	-8.7521896	8.7521896	-1.45356	572.39441	303.70364	268.6908	435.38214	137.01228	616.51837	544.90491	35.012852	71.613472	0.53058457	0.46941546	0.76063311	0.23936692	1.0770867	0.95197451	331.54874	1.0685695	0.005918486	4.6797719	1.7179002	0.36002278	301.64062
0	O=[N+]([O-])c1cccc(c1)c1ccc(cc1)C(=O)O	314.20001	10	0.5	1	5	3.1352224	8.0172539	644	26	12	27	43.746922	1.6202563	9	4	0.14285715	12	28	2	4	0.14285715	14	0	9.2379742	7.1188021	5.1592207	4.1427345	0	243.21799	18	0	13	0	0	0	1	4	0	0	19	13.120955	8.5436058	8.575387	5.932653	0	0.52150291	5.2479277	90	1.8319464	1.444272	-1.444272	0.20164911	0.22675057	26.718348	38.151123	0	0	10.324173	21.408051	0	28.926888	49.019615	0	0	0	47.497971	7.7675405	0.62144238	0.57965219	0.2404796	0.37855762	0.42034784	0.13807803	142.81598	133.21201	55.265511	86.997734	96.601692	31.732224	1.4450001	-1.442	1.4450001	-1.442	0.20138408	0.22676837	0.62144238	0.57965219	0.2404796	0.37855762	0.42034784	0.13807803	142.81598	133.21201	55.265511	86.997734	96.601692	31.732224	0.20138408	0.22676837	14.409972	6.43787	3.75	9.586792	4.1693964	2.3805001	2.2206187	33.189137	12.052863	6.4738841	2	0	0	2	12	0	0	0	0	137.12161	55.3391	27.133842	2.96	0	14.83108	0	76.320236	27.047791	0	0	147.51663	0	2.7567475	6.54917	30.947832	0	76.320236	3.185575	9.1278973	141.14548	7.7454643	0	83.120003	0.8056882	229.81371	301.87607	3.5150001	6.641675	-141.94133	-771.94543	-31.6903	-10.14341	10.14341	-1.3609999	58.525028	6.5099535	-2.0512502	38.197247	0.037725918	-9.7748861	0.49648869	4.3280015	0.26439941	8.9556093	40.248497	6.6737995	-142.25716	-766.52106	-21.48814	-10.0539	10.0539	-1.41916	1.3108323	3413.8176	3.7464705	6.6324506	-130.63806	-753.60327	-47.544701	-10.19591	10.19591	-1.39805	444.55505	217.30493	227.25012	259.57733	184.97772	314.00562	327.69467	9.9451895	13.689048	0.48881444	0.51118553	0.58390367	0.41609633	0.70633686	0.73712957	245.25322	1.1348754	0.040432878	3.2640994	1.4574313	0.65634274	214.3125
0	O=C1CC(C)(C)CC=2Nc3ccc4ccccc4c3C(c3ccccc3)C1=2	314.5	10	0.5	1	5	3.0628707	9.2761621	1558	51	16	50	62.054482	1.2410896	23	3	0.055555556	17	54	2	3	0.055555556	35	0	15.750665	14.842417	9.6330805	8.928956	0	353.465	27	0	25	0	0	0	1	1	0	0	31	18.595648	16.88854	13.033607	11.63976	0	0.41972107	5.9541965	156	1.4997967	1.4065288	-1.4065288	0.1150597	0.20781791	71.228203	46.919247	8.6190128	8.458519	0	0	0	29.790377	160.04439	0	0	0	13.703812	0	0.95954758	0.60082787	0.040452439	0.040452439	0.39917216	0	325.05975	203.53859	13.703812	13.703812	135.22498	0	1.41	-1.405	1.41	-1.405	0.11489362	0.20782918	0.95954758	0.60082787	0.040452439	0.040452439	0.39917216	0	325.05975	203.53859	13.703812	13.703812	135.22498	0	0.11489362	0.20782918	18.992716	7.3562698	3.4380164	13.832465	5.2871389	2.446738	2.7086728	61.238239	26.761761	10.898741	1	0	0	1	22	13.566921	0	0	5.6825762	277.57855	21.857622	0	6.0404	0	23.698362	23.862217	0	6.37115	5.9423227	4.4107962	199.22096	37.736813	69.408775	11.09037	23.862217	0	0	16.724268	25.913427	231.81184	5.6876111	66.652031	29.1	0.68040019	338.76355	519.49573	5.6459999	4.7292709	-175.36629	-1491.5109	38.598862	-8.0794401	8.0794401	-0.36616999	85.149857	7.8627305	-0.57362759	65.265427	0.066188857	-1.4966767	0.07055483	9.9968824	0.27319217	1.8880756	65.839058	4.2091861	-175.59561	-1476.399	49.802589	-8.1756496	8.1756496	-0.48152	0.49232331	4693.1704	3.6438456	3.8488634	-163.56709	-1467.8151	26.3055	-8.2786798	8.2786798	-0.51089001	605.0957	370.55035	234.54536	582.11536	22.980362	522.47601	329.53625	136.00499	192.93976	0.61238301	0.38761696	0.96202195	0.037978061	0.86346006	0.54460186	381.0744	0.96748608	0.16506821	3.3012269	2.1621118	1.3412418	365.34375
0	Clc1ccccc1NC1=NC(=S)N=NC1=C1=CC=CC=C1	314.5	10	0.5	1	5	3.0830398	8.511548	914	31	6	31	53.757446	1.7341112	10	2	0.060606062	6	33	7	3	0.090909094	20	0	12.396432	8.1961527	7.0117803	4.2380338	0	313.79199	21	0	15	1	0	0	4	0	0	1	23	14.656489	9.828063	10.237184	6.1329932	0	0.48250595	5.523562	108	1.6345837	1.4566067	-1.4566067	0.11497643	0.23109631	0	49.607773	44.551136	26.509127	0	0	0	49.019615	90.856468	21.050619	0	5.6825762	0	0.13689101	0.97975236	0.58015978	0.020247666	0.020247666	0.41984019	0	281.59473	166.74617	5.8194671	5.8194671	120.66804	0	1.456	-1.456	1.456	-1.456	0.1146978	0.23145604	0.97975236	0.58015978	0.020247666	0.020247666	0.41984019	0	281.59473	166.74617	5.8194671	5.8194671	120.66804	0	0.1146978	0.23145604	15.879017	7.5130072	4.0500002	12.30864	5.7439151	3.0636232	3.3666563	42.547932	15.79207	8.6220264	4	0	0	1	12	55.909168	0	0	5.6825762	178.58669	37.75629	0	4.3576002	0	20.623192	0	0	0	54.828648	0	162.28926	0	87.09742	9.0180702	0	50.111546	0	4.7171016	24.268105	158.78867	2.6124415	84.340675	81.199997	0.82462627	287.41422	380.52634	4.454	5.6499467	-149.58881	-958.37421	176.17928	-8.76476	9.3439798	-6.3768702	105.93866	36.528519	2.2041748	52.814754	0.13659324	-5.3561306	-3.4232965	9.7178259	0.27538413	10.164268	50.610577	4.1225872	-150.35735	-954.33496	141.15758	-9.1961203	9.7306805	-6.2441502	0.46967843	4027.8638	3.5827496	6.3765922	-133.49614	-929.42401	167.64586	-9.1363497	9.9801798	-6.7079	523.49847	276.02994	247.46855	519.64417	3.8542972	401.8996	360.31421	28.561399	41.585396	0.52727938	0.47272065	0.9926374	0.007362575	0.76771873	0.68828124	302.46375	1.1286848	0.040761773	3.2806282	1.9381915	0.66234386	278.01562
0	Clc1ccc(NC2=NC(=S)N=NC2=C2=CC=CC=C2)cc1	314.5	11	0.45454547	0.83333331	6	3.1812451	8.4974298	942	30	6	31	53.757446	1.7341112	10	2	0.060606062	6	33	7	3	0.090909094	20	0	12.396432	8.1961527	7.0057969	4.2320509	0	313.79199	21	0	15	1	0	0	4	0	0	1	23	14.656489	9.828063	10.220346	6.1161566	0	0.48250595	5.523562	108	1.5875956	1.4183944	-1.4183944	0.11805136	0.23812088	11.219297	38.388474	44.551136	26.509127	0	0	0	73.529427	66.346657	21.050619	0	5.6825762	0	0.13689101	0.97975236	0.58015978	0.020247666	0.020247666	0.41984019	0	281.59473	166.74617	5.8194671	5.8194671	120.66804	0	1.418	-1.418	1.418	-1.418	0.11777151	0.23836389	0.97975236	0.58015978	0.020247666	0.020247666	0.41984019	0	281.59473	166.74617	5.8194671	5.8194671	120.66804	0	0.11777151	0.23836389	15.879017	7.5130072	4.260355	12.30864	5.7439151	3.2227464	3.3666563	42.547932	15.79207	8.618288	4	0	0	1	12	55.909168	0	0	5.6825762	178.58669	37.75629	0	4.3576002	0	20.623192	0	0	0	54.828648	0	162.28926	0	87.09742	9.0180702	0	50.111546	0	4.7171016	24.268105	158.78867	2.6124415	84.340675	81.199997	0.82462627	287.41422	380.52634	4.4559999	6.5010448	-149.58849	-941.88904	176.35628	-8.7907801	9.3738699	-6.4091601	103.94773	36.337605	1.1322148	50.91008	0.11349806	-4.8582239	-3.5899334	9.4169445	0.21425328	10.759538	49.777866	4.7905116	-150.35597	-938.15222	141.88869	-9.03228	9.8248701	-6.3274698	0.26590952	4945.6943	3.9700201	6.8734584	-133.49731	-913.63269	167.0275	-9.0598898	10.00129	-6.7247701	533.81628	272.61594	261.20035	528.67725	5.1390018	386.56937	370.38208	11.415585	16.187298	0.51069242	0.48930758	0.99037308	0.009626912	0.72416186	0.69383812	305.20242	1.1460758	0.04558352	3.2974994	1.9128772	0.70402592	273.79688
0	Fc1ccccc1C=CC(=O)c1ccccc1	314.5	10	0.5	1	5	3.1113698	7.8485055	574	22	12	28	37.94883	1.3553154	11	3	0.10344828	12	29	2	4	0.13793103	15	0	9.1370659	8.350853	5.2918239	4.8987174	1	226.25	17	0	15	0	1	0	0	1	0	0	18	12.087576	10.087576	8.2708569	7.1161566	0	0.54234898	5.1699252	82	1.7002732	1.0376055	-1.0376055	0.17933492	0.27686903	4.4170794	46.919247	9.0208454	8.458519	0	0	0	36.764713	98.03923	0	0	11.908636	13.566921	0	0.88879925	0.69961965	0.11120075	0.11120075	0.30038035	0	203.61963	160.2795	25.475557	25.475557	68.815689	0	1.039	-1.038	1.039	-1.038	0.17901829	0.27649325	0.88879925	0.69961965	0.11120075	0.11120075	0.30038035	0	203.61963	160.2795	25.475557	25.475557	68.815689	0	0.17901829	0.27649325	13.432098	6.8052931	4	8.7383146	4.2948213	2.4634874	2.2076178	35.093723	14.186277	6.7469721	1	0	0	0	15	13.566921	0	0	0	199.24001	8.458519	0	3.9930999	0	5.6876111	0	0	30.233366	0	0	185.55286	17.643185	14.960114	6.6853499	23.862217	14.960114	0	6.37115	9.1210184	176.43184	23.330795	0	17.07	0.71700042	229.09518	315.55072	4.2160001	4.0759277	-124.70868	-675.92072	-10.63197	-9.4094105	9.4094105	-0.80194002	50.037399	3.760638	0.71312737	37.853939	0.037675157	-3.9242859	0.87658936	2.6540422	0.059575532	4.8545151	37.140812	4.3385696	-124.58083	-670.25269	-10.81553	-9.3550501	9.3550501	-0.84398001	0.89221632	3061.3169	3.6784077	3.9440305	-116.17103	-659.79871	-10.36649	-9.5884199	9.5884199	-0.88103998	456.8765	224.34674	232.52977	401.23514	55.641365	233.09627	241.36591	8.1830292	8.2696371	0.49104458	0.50895542	0.87821352	0.12178645	0.51019531	0.5282957	252.52336	1.0234662	0.011555802	3.7292023	1.4676771	0.40088147	221.0625
0	S=C1SC(=Cc2cccc(c2)C=C2SC(=S)NC2=O)C(=O)N1	316	12	0.5	1	6	3.3714092	8.6046953	1145	29	6	30	57.903748	1.930125	8	2	0.0625	6	32	6	4	0.125	20	0	14.179578	7.4641018	8.5585508	3.4760678	0	364.49399	22	0	14	0	0	0	2	2	0	4	24	15.68987	8.8614426	10.50804	4.932653	0	0.46637034	5.5849624	116	1.4772249	1.6781149	-1.6781149	0.15652943	0.19432305	21.303349	33.961517	62.769024	17.238026	0	25.899061	0	41.181789	76.28595	0	0	0	27.133842	0.27378201	0.82582152	0.4733772	0.089553833	0.17417848	0.52662277	0.084624641	252.73965	144.87537	27.407623	53.306686	161.17097	25.899061	1.681	-1.6799999	1.681	-1.6799999	0.15645449	0.19404761	0.82582152	0.4733772	0.089553833	0.17417848	0.52662277	0.084624641	252.73965	144.87537	27.407623	53.306686	161.17097	25.899061	0.15645449	0.19404761	16.84375	7.2664361	4.3083901	15.776988	6.7840919	4.0129175	4.8651152	45.378345	18.821655	9.455513	4	0	0	2	12	89.902863	0	0	11.365152	147.15848	47.202412	0	1.7522	36.0215	10.517568	47.724434	0	6.37115	3.1014678	0	70.572739	35.286369	154.82314	9.9063396	47.724434	0	36.0215	9.4726181	0	70.572739	45.803936	154.82314	122.38	0.92625791	306.04633	393.51242	2.869	2.2169271	-161.84955	-1015.7261	57.433578	-9.1501503	9.1501503	-1.50685	47.340824	13.167804	-0.82736504	18.841219	0.02041305	-3.3160794	-0.57887733	1.9818827	0.5383448	13.908383	19.668583	2.5661774	-168.00652	-1021.207	26.497589	-9.5771103	9.5771103	-1.29124	0.33157507	7838.2549	4.6372924	3.2091305	-148.94209	-985.94128	72.429428	-9.4863396	9.4863396	-2.00244	559.91895	365.30246	194.61649	481.9679	77.951042	614.07343	326.95569	170.68596	287.11771	0.65242022	0.34757975	0.86078155	0.13921845	1.0967184	0.58393401	328.95944	1.230749	0.10248254	3.5952144	1.5322902	1.1509322	296.15625
0	BrC=1C=C(Br)C(=NN=C2C3=NC(=O)C=C(N3N=C2N)c2ccccc2)=C(Br)C=1	317	14	0.5	1	7	3.5150361	9.325387	2051	47	6	38	70.878654	1.8652277	10	3	0.073170729	6	41	9	5	0.12195122	26	0	18.732351	9.6188021	10.296722	4.8927345	0	566.03101	28	3	18	0	0	0	6	1	0	0	31	19.836134	11.430357	13.435561	6.932653	0	0.39893496	5.9541965	152	1.4114686	1.9182017	-1.9182017	0.14295182	0.19831181	16.715651	45.327053	0	46.318703	0	12.949531	0	118.45906	104.89937	28.263119	5.6825762	0	13.566921	6.6511192	0.91683847	0.69583535	0.050692983	0.083161533	0.30416468	0.032468546	365.66553	277.52216	20.21804	33.167572	121.31094	12.949531	1.9170001	-1.9170001	1.9170001	-1.9170001	0.14293167	0.19822639	0.91683847	0.69583535	0.050692983	0.083161533	0.30416468	0.032468546	365.66553	277.52216	20.21804	33.167572	121.31094	12.949531	0.14293167	0.19822639	21.240376	9.0133333	4.54179	18.945648	8.0040197	4.0205092	5.4157615	54.899929	19.72007	11.358665	5	0	0	1	15	47.512615	0	0	17.742489	266.30768	55.42931	0	3.9229	32.897186	17.204689	23.862217	0	3.185575	75.939865	0	143.90222	0	137.86227	12.16524	23.862217	69.776344	0	12.350888	35.653934	141.14548	14.202898	137.86227	95.769997	1.0957381	398.8331	516.57513	7.4899998	7.1552148	-219.31717	-1482.183	230.42958	-8.8253403	8.87391	-5.8942299	105.72427	39.107246	-1.1464279	51.313084	0.046268862	-3.5988057	-0.098765515	6.5189056	0.55175978	8.837533	52.459511	5.378509	-218.80264	-1480.9497	163.81822	-9.2775898	8.9965496	-6.1291599	0.37518689	13133.593	4.8169451	5.6453657	-199.8528	-1456.166	189.84	-8.8167801	8.7768097	-5.9355898	661.35095	247.58055	413.77042	598.46222	62.888744	474.61191	793.19788	166.18987	318.58597	0.37435576	0.62564421	0.90490866	0.095091335	0.71764004	1.19936	406.03842	1.4599599	0.023032309	4.5066299	1.7909511	0.68394411	387.70312
0	O=C1N(N=C(c2ccc(NC(=O)C)cc2)C1=CC1C(=O)N(N=C1c1ccc(NC(=O)C)cc1)c1ccccc1)c1ccccc1	317	18	0.5	1	9	3.8899379	10.73754	7236	74	24	73	114.21658	1.5646106	28	11	0.14102565	24	78	7	12	0.15384616	47	0	24.468853	20.047005	14.221598	10.663461	0	596.64697	45	0	35	0	0	0	6	4	0	0	50	31.50106	23.517933	21.778898	14.870176	0	0.28376898	6.643856	242	1.2065822	3.3711281	-3.3711281	0.083315231	0.096811801	78.695312	107.61491	6.6995511	17.238026	25.899061	25.899061	0	100.24777	134.80394	0	18.842079	0	54.267685	0.27378201	0.81359667	0.54065806	0.095606074	0.18640332	0.45934191	0.090797253	464.1416	308.43527	54.541466	106.33959	262.04593	51.798122	3.3710001	-3.375	3.3710001	-3.375	0.083358057	0.09659259	0.81359667	0.54065806	0.095606074	0.18640332	0.45934191	0.090797253	464.1416	308.43527	54.541466	106.33959	262.04593	51.798122	0.083358057	0.09659259	34.848	16.138861	8.421875	24.003374	11.014934	5.7105856	5.8754573	90.078201	39.721794	16.966887	6	0	0	2	25	73.109764	0	0	11.365152	368.01245	91.99543	0	5.348	6.0035834	62.570129	95.448868	0	10.781946	36.511589	0	335.22049	0	77.679024	17.399441	95.448868	33.326015	10.41438	9.5567245	47.048492	335.22049	26.54863	66.652031	123.54	0.74656117	570.4812	799.19366	5.2069998	6.1714478	-320.17218	-3082.4851	126.57086	-8.4933796	8.4933796	-1.16969	159.59346	57.615692	-6.7360983	80.920708	0.071077041	-8.3217926	1.3650165	8.449605	1.3229085	11.17136	87.656807	6.0545306	-320.76926	-3052.5059	68.981873	-8.5442495	8.5442495	-1.1712199	0.92797559	16797.555	5.305964	6.0425072	-291.48447	-3029.1978	62.244942	-8.5592203	8.5592203	-1.3662699	934.42249	559.91852	374.50397	798.18683	136.23563	1887.4854	1263.9508	185.41458	623.53448	0.59921348	0.40078655	0.8542034	0.14579661	2.0199485	1.3526546	604.36469	1.0515051	0.38144389	4.1434817	3.0548837	2.5590615	567.42188
0	O=C(Nc1ccc(N=Nc2ccc([N+]([O-])=Nc3ccc(NC(=O)C)cc3)cc2)cc1)C	317	21	0.47619048	0.90909094	11	4.1445203	9.546217	3584	42	18	51	84.482971	1.6565288	20	10	0.18867925	18	53	4	12	0.2264151	31	0	16.941803	12.928204	9.3493509	6.4641018	0	416.44098	31	0	22	0	0	0	6	3	0	0	33	22.216969	15.104083	14.885051	9.0536804	0	0.36097246	6.044394	154	1.2620097	2.3210616	-2.3210616	0.10204682	0.14061034	107.69613	64.583733	0	17.238026	32.598614	0	0	98.03923	27.07362	18.842079	26.386564	0	27.133842	0.27378201	0.85708231	0.47098193	0.065277129	0.14291772	0.5290181	0.077640586	359.85938	197.74911	27.407623	60.006237	222.1165	32.598614	2.3180001	-2.3199999	2.3180001	-2.3199999	0.10224331	0.14051723	0.85708231	0.47098193	0.065277129	0.14291772	0.5290181	0.077640586	359.85938	197.74911	27.407623	60.006237	222.1165	32.598614	0.10224331	0.14051723	25.619835	13.032024	9.042676	17.49666	8.777133	6.0283971	4.9538875	61.061859	28.038139	11.627417	6	0	0	2	14	72.362488	0	0	11.365152	248.51883	68.660179	0	5.9445	0	50.463135	47.724434	26.836138	0	49.989021	0	211.71822	0	83.192513	11.74848	51.648499	49.989021	26.836138	0	52.561985	211.71822	10.517568	66.652031	124.03	0.75999409	419.86563	547.95294	3.865	7.0492921	-229.34956	-1603.8375	116.34349	-8.6311398	8.6311398	-1.08391	85.649864	10.251326	-10.258292	57.577007	0.040056411	-6.2318993	1.3002671	5.5891933	0.92088574	10.892016	67.835297	6.6898398	-229.81105	-1599.6622	90.46965	-8.5273705	8.5273705	-1.25936	1.3215413	19316.039	6.8105516	7.2765794	-206.60609	-1569.0897	72.336113	-8.46031	8.46031	-1.26071	758.21832	501.87558	256.34277	664.04364	94.174721	1163.3477	594.71521	245.53281	568.63239	0.66191429	0.33808568	0.87579471	0.12420528	1.5343174	0.7843588	445.58423	1.0637063	0.012904752	7.256321	1.1693748	0.82431144	391.5
0	SC1=NC(=O)=CC(=N1)C	317.5	4	0.25	0.33333334	3	1.9591479	6.0257225	84	9	0	14	28.083689	2.0059776	5	2	0.14285715	0	14	4	2	0.14285715	10	0	5.7216663	3.0773504	2.8467219	1.0773503	1	141.174	9	0	5	0	0	0	2	1	0	1	9	6.8533711	3.4391575	4.1815405	1.3938469	0	0.7642045	4.1699252	42	2.4192407	0.72382611	-0.72382611	0.27121207	0.31233913	12.796158	23.219841	20.730629	13.166624	0	0	0	18.747677	0	26.362989	5.6825762	19.249496	0	0	0.86246037	0.50046259	0.13753964	0.13753964	0.49953741	0	120.7065	70.04274	19.249496	19.249496	69.913254	0	0.722	-0.72399998	0.722	-0.72399998	0.27146813	0.31215471	0.86246037	0.50046259	0.13753964	0.13753964	0.49953741	0	120.7065	70.04274	19.249496	19.249496	69.913254	0	0.27146813	0.31215471	7.1111112	2.7222223	2	5.5037723	2.0304053	1.4387053	1.2416543	18.035965	11.344035	3.6769869	3	0	0	0	3	24.932074	0	0	0	76.601456	32.815708	0	0.3572	0	7.4833894	23.862217	0	0	79.678169	0	17.643185	0	33.326015	3.97945	23.862217	33.57106	0	0	0	17.643185	7.4833894	79.433128	80.589996	0.87904769	139.95599	160.59879	0.70200002	5.3270321	-70.913101	-289.7785	46.581589	-9.5686703	10.16552	-6.56673	82.63533	27.947382	-3.4222748	11.465919	0	-2.1402287	-8.8504353	50.397663	69.517281	1.674799	14.888194	5.0292287	-72.580734	-292.18524	20.821211	-10.09142	10.38554	-6.5880299	0.59309423	659.01508	2.1605799	5.0944934	-63.827362	-278.02762	28.89155	-9.6501503	10.1715	-6.6937199	300.50534	157.86618	142.63916	257.21069	43.294647	113.97938	103.27075	15.227012	10.708624	0.52533567	0.47466433	0.85592717	0.14407282	0.37929237	0.34365696	146.66925	1.1866478	0.035065562	1.7964903	1.4976368	0.33640718	118.96875
0	O=[N+]([O-])C=1C=CC=C(=NN=C2C3=NC(=O)C=C(N3N=C2N)C)C=1	319	11	0.45454547	0.83333331	6	3.333334	8.7430506	1242	36	0	33	60.733635	1.8404132	10	4	0.11428571	0	35	10	6	0.17142858	25	0	11.872128	7.3867512	6.4455194	3.3987174	0	312.26898	23	0	13	0	0	0	7	3	0	0	25	16.560114	8.5769854	10.952397	4.6935067	0	0.45137304	5.643856	122	1.5545282	2.0696335	-2.0696335	0.13506563	0.1838017	44.005516	37.609867	0	46.318703	0	19.649082	0	49.957035	0	28.263119	5.6825762	0	47.497971	6.6511192	0.74163473	0.4833155	0.18957442	0.2583653	0.51668447	0.068790883	211.83682	138.05182	54.14909	73.798172	147.58318	19.649082	2.0699999	-2.0680001	2.0699999	-2.0680001	0.13526569	0.18375242	0.74163473	0.4833155	0.18957442	0.2583653	0.51668447	0.068790883	211.83682	138.05182	54.14909	73.798172	147.58318	19.649082	0.13526569	0.18375242	17.811199	7.4861112	3.9837031	11.696083	4.8124943	2.5197554	2.4472752	39.653931	17.10607	7.6487269	5	0	0	1	7	47.512615	0	0	17.742489	112.47896	96.059906	0	0.22220001	32.897186	24.290306	23.862217	50.935009	0	72.288048	0	88.215919	0	33.326015	8.3317804	30.947832	69.776344	50.935009	5.513495	32.897186	88.215919	14.202898	33.326015	141.59	0.86031675	285.63498	362.96979	3.211	5.4127822	-182.25575	-1123.4233	179.21713	-9.0238895	9.0102396	-6.0511398	78.602936	37.305534	-4.5928478	35.289822	0.000823526	-6.5662212	0.3568683	3.4064016	2.5355368	2.2434847	39.882671	3.6789029	-182.6682	-1122.9546	130.92314	-9.4956398	9.1983299	-6.3122902	0.91189086	5577.4502	4.226233	5.0530992	-160.61546	-1089.2607	118.35659	-9.0804796	8.9552698	-6.10537	520.42169	292.3728	228.04889	366.57196	153.84973	605.21173	471.6051	64.323929	133.60663	0.56179982	0.43820018	0.70437491	0.29562512	1.1629256	0.90619797	296.17944	1.1674972	0.002918127	4.0789022	1.727142	0.22034101	267.46875
0	O=C1c2ccccc2C(=O)c2c(O)c3ccccc3cc12	321	9	0.44444445	0.80000001	5	2.8809576	8.5271921	796	42	16	31	40.547268	1.3079764	10	1	0.029411765	17	34	2	1	0.029411765	15	0	10.959863	9.6961527	6.6139059	5.9820509	0	274.27499	21	0	18	0	0	0	0	3	0	0	24	14.560114	11.560114	10.18154	8.4494896	0	0.49641782	5.5849624	120	1.6352911	1.4389739	-1.4389739	0.15105523	0.24913222	8.8341589	49.055534	0	16.917038	10.324173	0	0	14.463444	98.03923	0	0	0	27.133842	7.7675405	0.80551076	0.63390064	0.1500909	0.19448927	0.36609939	0.044398367	187.3094	147.40405	34.901382	45.225555	85.130905	10.324173	1.438	-1.439	1.438	-1.439	0.15090403	0.24878387	0.80551076	0.63390064	0.1500909	0.19448927	0.36609939	0.044398367	187.3094	147.40405	34.901382	45.225555	85.130905	10.324173	0.15090403	0.24878387	14.583333	5.5709877	2.2222223	9.5411072	3.5594525	1.3940486	1.617196	40.753929	12.84807	7.8535781	3	0	0	1	15	27.133842	0	0	0	155.52769	25.375559	13.566921	3.3208001	25.385227	11.375222	0	0	60.466732	0	0	163.93459	0	5.2434282	7.8919802	47.724434	25.385227	0	17.985727	5.1459289	158.78867	11.375222	0	54.369999	0.75828749	232.53496	361.70319	3.911	2.2728848	-147.51596	-943.29535	-26.108879	-8.9230404	8.9230404	-1.24789	73.984146	6.1785254	1.1598572	57.881618	0.019733805	-3.5156808	1.5731903	4.9660735	0.53919029	3.3650057	56.721764	1.4742761	-147.743	-937.3316	-37.715172	-8.9404202	8.9404202	-1.126	0.30867955	3115.6995	3.370425	2.3729961	-137.29951	-925.11523	-36.516521	-8.9538898	8.9538898	-1.22052	465.55661	244.08278	221.47385	386.38983	79.166809	350.99103	318.70087	22.608934	32.290173	0.52428162	0.47571838	0.82995236	0.17004764	0.75391698	0.68455875	262.24487	1.0571274	0.001557998	3.5300784	1.6904049	0.13933742	259.45312
0	O=C(N)C(C#N)=Cc1ccc(OC)cc1	321	9	0.44444445	0.80000001	5	2.9825573	7.4852839	404	19	6	25	40.823376	1.632935	10	6	0.23999999	6	25	2	7	0.28	16	1	8.2278118	6.3867512	4.2274961	2.8987174	0	202.213	15	0	11	0	0	0	2	2	0	0	15	11.259149	7.5520415	7.1682339	4.1910715	0	0.56650949	4.9068904	68	2.2991593	1.3928875	-1.3928875	0.18653131	0.26225179	24.997658	42.581608	22.508045	17.238026	0	12.949531	0	38.973251	24.509808	0	17.742489	0	13.566921	9.1548758	0.84091085	0.46359077	0.10133606	0.15908918	0.53640926	0.057753112	188.55089	103.94734	22.721796	35.671326	120.27486	12.949531	1.393	-1.392	1.393	-1.392	0.18664752	0.26221263	0.84091085	0.46359077	0.10133606	0.15908918	0.53640926	0.057753112	188.55089	103.94734	22.721796	35.671326	120.27486	12.949531	0.18664752	0.26221263	13.066667	6.5540166	4.1652894	8.6901541	4.217195	2.6079392	2.4432049	29.83193	13.80607	5.7421894	2	0	0	1	9	31.30941	0	0	17.742489	139.41748	23.911806	0	1.087484	43.897076	5.2587838	23.862217	47.661102	3.185575	38.569443	0	70.572739	17.643185	5.2434282	5.5778399	23.862217	42.059242	0	28.216324	32.897186	70.572739	22.901968	35.383869	76.110001	0.74172139	224.22221	272.62662	0.85500002	3.0701575	-112.70924	-595.17706	-2.7133901	-9.0802298	9.0802298	-0.67414999	46.405144	11.359442	-2.1084461	23.934597	0.01993751	-5.865406	0.65588278	1.7717813	0.44796276	8.6635017	26.043043	3.2896285	-112.95028	-590.63483	-4.3520098	-9.0539799	9.0539799	-0.73666	0.46451622	2041.8209	3.1776371	2.9352496	-102.64888	-580.06586	2.4026599	-9.18715	9.18715	-0.83609003	419.52493	263.52496	155.99997	366.44766	53.077274	367.09027	217.15196	107.52499	149.93831	0.62815088	0.37184912	0.87348247	0.12651756	0.87501419	0.51761395	230.53745	1.0176638	0.064709894	3.0707016	1.4113625	0.78112936	198.70312
0	O=C1N2c3ccccc3N(C)C2=C(C#N)c2cc([nH0]c(C)c12)C	321	9	0.44444445	0.80000001	5	2.8732927	8.8100262	986	47	12	37	56.388157	1.5240042	14	4	0.1	12	40	2	4	0.1	25	1	13.083854	10.886751	7.3448925	4.9047008	0	302.33701	23	0	18	0	0	0	4	1	0	0	26	16.3006	12.438793	11.040913	6.6959419	0	0.46357921	5.7004399	132	1.7192074	1.4818457	-1.4818457	0.17983295	0.17988317	53.996117	39.143112	31.490068	0	0	12.949531	0	97.498756	24.509808	0	17.742489	0	19.249496	0	0.89143199	0.53611463	0.06490504	0.10856799	0.46388534	0.04366295	264.38034	159.00055	19.249496	32.199028	137.57883	12.949531	1.479	-1.482	1.479	-1.482	0.17985125	0.18016194	0.89143199	0.53611463	0.06490504	0.10856799	0.46388534	0.04366295	264.38034	159.00055	19.249496	32.199028	137.57883	12.949531	0.17985125	0.18016194	16.467455	6.0637498	2.3649557	10.713674	3.8601139	1.4807098	1.7980869	46.217102	22.202898	8.6428051	3	0	0	0	12	36.991985	0	0	0	198.68396	50.938297	0	3.000824	6.2486277	22.044313	0	47.661102	35.746861	35.225109	0	91.401497	0	72.165527	8.7898502	23.862217	47.844887	6.2486277	30.814312	8.69907	88.215919	5.2587838	99.549217	60.23	0.73729193	296.57938	410.06418	2.3329999	4.2171259	-157.96104	-1127.3203	103.49345	-8.4015198	8.4015198	-0.79619002	94.620285	39.185776	-2.1625979	48.958347	0.000586674	-2.049288	-1.167806	6.1509871	0.5883674	1.4923942	51.120945	4.3393307	-158.19473	-1121.0735	68.40258	-8.47684	8.47684	-0.92434001	0.30686119	3603.0308	3.4521396	4.2857561	-142.6472	-1098.3313	60.691631	-8.3481598	8.3481598	-1.02738	521.04803	316.53351	204.51453	489.27084	31.777212	468.15308	303.09055	112.01898	165.06253	0.60749394	0.39250609	0.93901289	0.060987104	0.89848351	0.58169401	307.60629	1.0051202	0.010973186	3.4339991	2.1461792	0.3597216	300.79688
0	Clc1ccc(cc1)c1[nH0][nH0]c(S)[nH0]1N	321.5	8	0.5	1	4	2.7125902	7.3001781	299	19	11	21	40.587181	1.9327229	7	3	0.13636364	11	22	0	3	0.13636364	11	0	8.7039261	4.309401	4.6617603	2.0713673	1	226.69099	14	0	8	1	0	0	4	0	0	1	15	10.129392	5.1378284	6.6815405	2.9663265	0	0.61744827	4.9068904	72	1.9138303	1.092461	-1.092461	0.18599622	0.21876718	6.7282863	17.061544	25.019123	11.190562	13.166624	0	0	49.019615	29.581947	45.205067	0	10.389583	0	0	0.88640076	0.64715803	0.050103515	0.11359925	0.35284197	0.063495733	183.80615	134.19621	10.389583	23.556208	73.166138	13.166624	1.092	-1.094	1.092	-1.094	0.18589744	0.21846434	0.88640076	0.64715803	0.050103515	0.11359925	0.35284197	0.063495733	183.80615	134.19621	10.389583	23.556208	73.166138	13.166624	0.18589744	0.21846434	10.515555	4.2448978	2.1728394	9.1699762	3.6597114	1.8569882	2.3971047	28.227551	11.672449	5.7742314	2	0	0	1	8	18.842079	0	0	21.480953	130.92873	24.357187	0	1.3993	32.774666	35.102585	0	0	0	46.80019	0	79.586838	0	39.148643	5.8211398	0	35.102585	0.69307917	0	9.014102	103.3474	0	85.255753	95.529999	0.90328372	207.36235	250.96323	1.798	5.5666146	-108.98508	-554.50317	125.3636	-8.71768	8.71768	-0.77506	28.037567	2.2794521	2.1656234	19.813446	0.032774441	-3.880898	0.018422777	1.932784	0.10034615	3.9606879	17.647823	5.2101889	-109.80202	-553.07513	80.198532	-9.3232002	9.3232002	-0.99448001	0.45839784	2564.6716	3.3635566	6.3016453	-95.606071	-532.50977	105.10088	-9.0532598	9.0532598	-0.92193002	403.66879	158.8483	244.82051	381.70297	21.965815	173.46234	267.83362	85.972214	94.3713	0.39351144	0.60648853	0.94558454	0.054415438	0.4297145	0.66349846	224.19597	1.2075093	0.055171013	2.6665304	1.3457642	0.62632829	187.73438
0	Clc1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O	322	12	0.5	1	6	3.2741508	8.4757586	961	31	12	32	53.946251	1.6858203	11	2	0.05882353	12	34	3	3	0.088235296	19	0	11.671106	8.7735023	6.7054167	4.809401	1	298.729	21	0	16	1	0	0	2	2	0	0	23	14.819627	10.53517	10.147867	6.932653	0	0.48250595	5.523562	110	1.5601584	1.592492	-1.592492	0.17752866	0.16681293	4.5197463	49.353413	2.2085397	8.6190128	0	25.899061	0	63.483059	90.856468	0	0	0	31.009195	0	0.79377216	0.67167866	0.11237313	0.20622782	0.32832131	0.093854696	219.04024	185.34872	31.009195	56.908257	90.59977	25.899061	1.592	-1.5930001	1.592	-1.5930001	0.17776382	0.16698053	0.79377216	0.67167866	0.11237313	0.20622782	0.32832131	0.093854696	219.04024	185.34872	31.009195	56.908257	90.59977	25.899061	0.17776382	0.16698053	15.879017	7.0507812	3.6734693	11.705558	5.1117158	2.6292055	2.849309	41.478722	15.681277	8.1575851	2	0	0	1	14	27.133842	0	0	9.4210396	196.60371	32.598614	0	2.8276999	20.89002	10.517568	47.724434	0	3.185575	3.185575	0	162.28926	17.643185	41.905392	8.1839705	47.724434	0	20.89002	6.37115	6.2573543	158.78867	28.160751	39.148643	49.41	0.7999078	275.94849	373.45428	3.3829999	1.0241333	-157.18898	-956.14264	56.80442	-8.7962503	8.7962503	-1.08803	66.606071	18.577644	0.049204711	37.833344	0.00739918	-4.7008805	0.32358637	3.5654685	0.27427745	6.2986307	37.784138	1.2188466	-156.62006	-949.12256	22.365101	-8.9902201	8.9902201	-1.05336	0.44377849	5472.3916	4.2800603	1.0109327	-142.71622	-933.93964	25.78853	-8.7281504	8.7281504	-1.03269	518.27264	239.1608	279.11185	437.03537	81.237251	380.74399	444.62515	39.951031	63.881153	0.46145752	0.53854251	0.84325385	0.15674618	0.73464036	0.85789818	296.77502	1.097827	0.033633661	4.0878248	1.3234651	0.74968594	272.10938
0	O=C(Nc1ccc(cc1)C=Cc1ccc(NC(=O)C)cc1)C	322	15	0.46666667	0.875	8	3.6841271	8.5550995	1333	27	12	40	58.759823	1.4689956	18	8	0.19512194	12	41	3	9	0.21951219	26	0	12.589999	10.773502	6.9616661	5.5534182	0	294.354	22	0	18	0	0	0	2	2	0	0	23	15.949383	12.53517	10.524878	7.7371836	0	0.4530769	5.523562	106	1.5678154	1.7185562	-1.7185562	0.12925655	0.18990649	76.486771	42.653858	0	17.238026	25.899061	0	0	53.436695	73.529427	0	0	0	27.133842	0.27378201	0.83165503	0.48751944	0.08655455	0.16834499	0.51248056	0.08179044	263.34479	154.37375	27.407623	53.306686	162.27773	25.899061	1.716	-1.72	1.716	-1.72	0.12937063	0.18953489	0.83165503	0.48751944	0.08655455	0.16834499	0.51248056	0.08179044	263.34479	154.37375	27.407623	53.306686	162.27773	25.899061	0.12937063	0.18953489	18.340265	9.333333	6.9788799	12.777575	6.3802977	4.7053766	3.7056696	47.486275	22.913727	8.7921801	2	0	0	2	14	27.133842	0	0	11.365152	221.31892	39.298164	0	3.7737999	0	46.53907	47.724434	0	6.37115	0	0	141.14548	35.286369	72.165527	9.0419397	47.724434	0	0	6.37115	41.534996	141.14548	45.803936	66.652031	58.200001	0.70176339	316.65146	419.44907	3.092	0.30863896	-156.39032	-985.42432	-13.85704	-8.1841898	8.1841898	-0.25848001	61.082672	8.1503935	-6.4581842	40.473366	0.027392771	-3.5738254	0.90554255	3.5134375	0.24182029	8.0125418	46.931549	1.2163988	-156.70294	-977.94617	-10.34625	-8.6366901	8.6366901	0.00647	0.045658603	8222.8945	5.2853942	0.34470421	-144.02901	-964.93506	-23.1978	-8.2956495	8.2956495	-0.36634001	594.98145	384.37387	210.60759	510.42178	84.559708	659.58557	362.24506	173.76628	297.34052	0.64602661	0.35397336	0.85787845	0.14212158	1.1085817	0.60883421	340.36255	0.96638227	0.004926205	5.4898458	1.2804958	0.38531542	304.59375
0	Oc1[nH0]oc2[nH0]c3ccccc3[nH0]c21	322.5	7	0.42857143	0.75	4	2.5263374	7.3219037	274	21	13	19	33.816769	1.77983	5	1	0.047619049	15	21	0	1	0.047619049	6	0	7.0065036	4.809401	4.0556893	2.3273504	0	187.15799	14	0	9	0	0	0	3	2	0	0	16	9.5436058	5.7151785	6.8433366	3.3164966	0	0.64206427	5	78	1.7469094	1.350093	-1.350093	0.20735271	0.25209934	0	30.460646	0	6.6995511	23.273705	12.949531	0	35.395069	24.509808	0	0	11.365152	0	13.6699	0.61308122	0.53649652	0.15812607	0.38691881	0.46350351	0.22879273	97.065079	84.939926	25.035051	61.258286	73.38343	36.223236	1.35	-1.35	1.35	-1.35	0.2074074	0.25185186	0.61308122	0.53649652	0.15812607	0.38691881	0.46350351	0.22879273	97.065079	84.939926	25.035051	61.258286	73.38343	36.223236	0.2074074	0.25185186	9.2421875	3.5387523	1.546875	5.9004626	2.1714573	0.92056239	0.91518587	24.077965	10.022035	4.9102387	4	0	0	1	4	22.250414	0	0	0	63.233978	51.900074	13.566921	1.4766001	25.385227	53.167656	0	0	0	9.7341213	0	81.412529	0	4.8146005	4.8769798	9.7341213	78.552879	0	4.8146005	10.839794	70.572739	0	0	72.040001	0.84773362	158.32336	220.77454	1.9565901	5.5247202	-107.46997	-533.92401	75.634613	-9.7779102	9.7779102	-1.62091	38.433861	4.4439769	4.7076116	30.584173	0.0000249	-4.529758	0.71731794	2.6881342	0.17264837	0.000234031	25.876562	5.4642391	-107.73487	-535.40533	20.682341	-9.6022501	9.6022501	-1.67059	0.94037002	1294.8156	2.6302664	5.4431353	-95.999855	-516.18457	46.177898	-9.7577295	9.7577295	-1.7690901	347.9949	169.67299	178.32191	216.19832	131.79659	229.05853	240.73459	8.6489344	11.676062	0.48757318	0.51242679	0.62126863	0.37873137	0.65822381	0.69177622	176.72009	1.1522955	0.000000334	2.5833497	1.4050312	0.001492457	162.42188
0	O=C1N(N)C(N)=C(C#N)C(c2cccc(O)c2)=C1C#N	324	8	0.5	1	4	2.7923338	8.4022017	722	36	6	29	50.636768	1.7460954	9	6	0.2	6	30	3	6	0.2	19	2	10.161204	6.809401	5.4403992	3.5713673	1	267.24799	20	0	13	0	0	0	5	2	0	0	21	14.861443	8.2840929	9.5064373	5.1161566	0	0.48464775	5.3923173	102	2.2532568	1.9428782	-1.9428782	0.14655279	0.18519625	2.2085397	27.728603	88.474167	0	10.324173	12.949531	0	26.718348	24.509808	0	35.484978	10.389583	20.21804	7.7675405	0.76890916	0.46889359	0.14384933	0.23109083	0.53110641	0.087241501	205.12445	125.08829	38.375164	61.648869	141.68501	23.273705	1.9400001	-1.9450001	1.9400001	-1.9450001	0.14690721	0.18508998	0.76890916	0.46889359	0.14384933	0.23109083	0.53110641	0.087241501	205.12445	125.08829	38.375164	61.648869	141.68501	23.273705	0.14690721	0.18508998	16.371881	6.8400002	3.1224489	10.366422	4.2152481	1.8862683	2.1848516	35.985138	11.456863	7.0224085	5	0	0	3	10	49.051899	0	0	17.742489	112.66715	32.598614	35.047874	0.079167999	91.057076	8.2605753	23.862217	95.322205	3.185575	8.69907	0	73.758316	0	5.2434282	6.8499599	23.862217	90.50573	0	50.331566	68.85743	70.572739	5.2587838	0	140.16	0.80421025	266.77332	332.31113	-0.17200001	5.0746036	-150.07152	-919.14105	69.311691	-9.0176897	9.0176897	-0.92572999	59.910606	9.8720074	-0.39169231	38.170509	0.005049473	-8.0677204	-0.13135047	4.0962958	1.0855523	7.8980927	38.562202	3.8670475	-150.3109	-915.49591	53.197472	-9.13556	9.13556	-1.12839	0.39452922	2717.6079	3.1888652	4.4327483	-133.29645	-891.72913	65.494209	-9.1101303	9.1101303	-1.34093	464.81735	258.95139	205.86597	358.77655	106.04079	502.36569	400.4093	53.085426	101.9564	0.55710351	0.44289646	0.77186567	0.22813432	1.0807809	0.86143363	269.2883	1.0773413	0.11893554	3.0162494	1.5347165	1.0402149	248.0625
0	Clc1cccc(Cl)c1C1Nc2[nH0]c([nH0][nH0]2C(N)=C1C#N)C(F)(F)F	324	10	0.5	1	5	3.1177094	8.9090919	1218	43	11	31	63.558224	2.0502653	7	4	0.12121212	11	33	1	4	0.12121212	20	1	13.077286	6.809401	7.1411982	3.0713673	0	375.14099	24	0	13	2	3	0	6	0	0	0	26	17.645901	7.9472294	11.2354	4.1800866	0	0.43739632	5.7004399	132	1.8213105	2.0433745	-2.0433745	0.22221595	0.1398769	11.248033	42.715549	37.0476	0	15.681574	11.190562	9.0455017	24.509808	71.4188	9.4210396	59.150974	0.13689101	6.6511192	0	0.85679692	0.57437491	0.022761948	0.14320305	0.42562506	0.1204411	255.5118	171.28864	6.7880106	42.70565	126.92883	35.917641	2.0420001	-2.0420001	2.0420001	-2.0420001	0.22233105	0.14005877	0.85679692	0.57437491	0.022761948	0.14320305	0.42562506	0.1204411	255.5118	171.28864	6.7880106	42.70565	126.92883	35.917641	0.22233105	0.14005877	18.781065	6.9575	3.4855967	15.270125	5.6027179	2.7874925	3.5647585	40.178551	16.061449	8.0611372	3	0	0	2	15	32.846104	0	0	23.425066	191.81642	38.062698	0	3.8809841	32.897186	53.235859	0	47.661102	5.513495	3.185575	7.7595162	62.258686	3.9819686	125.07672	8.1774101	0	111.1648	7.7595162	29.282785	62.136166	52.929554	0	78.297287	92.550003	0.99911582	298.21744	375.47296	2.21276	4.0300903	-225.58194	-1364.1743	12.96152	-9.1627598	9.1627598	-1.01179	49.718513	13.344069	0.40177137	32.157246	0.017057657	-2.4442296	-0.53995013	5.7648673	0.91477358	-1.0247749	31.755472	4.6376147	-223.30049	-1357.4752	-31.96229	-9.7144804	9.7144804	-1.2787499	0.56759655	5189.0283	3.7191677	4.6457396	-198.33694	-1315.1991	-25.852831	-9.4088802	9.4088802	-1.5304199	524.20294	181.48787	342.71506	489.3667	34.836246	370.59824	699.82416	161.22719	329.22592	0.34621683	0.6537832	0.93354434	0.066455655	0.70697474	1.3350252	311.3992	1.355523	0.13243128	3.1730852	1.6481415	1.1547209	276.75
0	S1C2=NC(=O)c3ccccc3N2N=C1C(=O)c1occc1	326	10	0.5	1	5	3.1040807	8.4916801	886	34	11	28	52.141708	1.862204	7	2	0.064516127	11	31	4	2	0.064516127	16	0	11.332582	7.5414519	6.9235458	3.532692	0	297.29401	21	0	14	0	0	0	3	3	0	1	24	14.396976	8.9911995	10.237184	5.0580783	0	0.49641782	5.5849624	118	1.4646966	1.8115751	-1.8115751	0.15552494	0.25369886	0	53.005291	4.2653861	30.300756	0	21.408051	0	68.780235	24.509808	0	15.103616	0	27.133842	2.503756	0.79334646	0.55880672	0.11998506	0.20665357	0.44119331	0.086668499	195.96509	138.03125	29.637598	51.045647	108.97948	21.408051	1.814	-1.812	1.814	-1.812	0.15545756	0.25386313	0.79334646	0.55880672	0.11998506	0.20665357	0.44119331	0.086668499	195.96509	138.03125	29.637598	51.045647	108.97948	21.408051	0.15545756	0.25386313	14.583333	5.8938775	2.592	9.8527222	3.8962266	1.6848829	1.8280208	37.913551	17.064449	7.6895747	4	0	0	0	9	42.237457	0	0	0	138.8786	60.912113	0	2.3110001	3.0017917	12.76138	0	0	56.358829	42.955883	0	125.76553	0	34.976288	7.8751998	57.231777	33.448536	3.0017917	8.6343956	2.7567475	125.76553	12.76138	32.21954	75.239998	0.86875159	247.01074	342.20831	3.342	5.8896265	-158.72096	-958.21838	72.34362	-9.2047796	9.2047796	-1.26335	52.926468	20.132353	2.4443624	28.122074	0.015929906	-3.1899929	-0.17938617	2.4755261	0.1285772	2.359971	25.677711	5.4983387	-160.5406	-960.09967	9.0838804	-9.3290796	9.3290796	-1.0850199	1.0357164	3741.3896	3.5475082	5.0656056	-143.80389	-929.51312	40.059959	-9.2875099	9.2875099	-1.37149	481.46698	229.29382	252.17314	368.89975	112.56722	415.939	456.93774	22.87933	40.998756	0.47623998	0.52376002	0.76619947	0.2338005	0.86389935	0.94905317	270.09653	1.2046101	0.06563773	3.5934722	1.4761764	0.92064267	246.79688
0	O=C1CC(C)(C)CC=2Nc3ccc4ccccc4c3C(c3ccc(N(C)C)cc3)C1=2	328	11	0.45454547	0.83333331	6	3.28546	9.5670738	2162	57	16	58	74.774994	1.2892241	28	6	0.096774191	17	62	2	6	0.096774191	43	0	18.120529	16.765066	10.661798	8.8396397	0	396.534	30	0	27	0	0	0	2	1	0	0	34	21.043242	18.758783	14.338137	11.456256	0	0.38632196	6.0874629	172	1.455358	1.6023961	-1.6023961	0.10099549	0.18241549	103.52007	42.653858	8.6190128	8.458519	0	0	0	100.77757	123.27969	0	0	0	13.703812	0	0.96582699	0.59290183	0.034173027	0.034173027	0.40709817	0	387.30872	237.76106	13.703812	13.703812	163.25146	0	1.602	-1.599	1.602	-1.599	0.10112359	0.18261413	0.96582699	0.59290183	0.034173027	0.034173027	0.40709817	0	387.30872	237.76106	13.703812	13.703812	163.25146	0	0.10112359	0.18261413	21.82526	8.4082842	4.0833335	16.445576	6.2695622	3.0221136	3.4368854	69.192207	34.207794	12.115488	1	0	0	1	23	13.566921	0	0	5.6825762	329.569	28.557173	0	6.1064	3.1243138	23.698362	23.862217	0	6.37115	71.736694	4.4107962	181.57777	37.736813	72.165527	12.52307	23.862217	0	3.1243138	16.724268	28.670174	214.16866	5.6876111	132.44641	32.34	0.67638254	401.01251	586.25696	5.5609999	4.0731063	-198.41882	-1796.543	48.596741	-7.7585201	7.7585201	-0.27559999	105.99189	15.653235	-0.83646876	75.493423	0.16800807	-2.2285671	0.55487108	10.318786	0.39257038	3.8035641	76.329895	3.8010836	-198.73346	-1776.9296	62.338951	-8.0559702	8.0559702	-0.41093001	0.48937708	6172.8218	3.9454963	3.48367	-184.22971	-1768.1151	25.499969	-8.1827002	8.1827002	-0.47993001	660.06207	431.13821	228.92387	636.89948	23.16259	690.68341	366.04926	202.21434	324.63412	0.65317827	0.34682173	0.96490848	0.035091534	1.0463916	0.55456793	431.32501	0.9801172	0.19836931	3.2353563	2.7884076	1.4409847	404.57812
0	O=C(Nc1ccc(N=Nc2ccc([N+]([O-])=Nc3ccc(NC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1	328	27	0.48148149	0.9285714	14	4.5110984	10.350602	8078	60	30	65	101.15015	1.556156	24	10	0.14492753	30	69	4	12	0.17391305	35	0	21.715305	17.701706	12.670718	9.7854691	0	540.58301	41	0	32	0	0	0	6	3	0	0	45	28.442736	21.329851	20.03001	14.198639	0	0.30124658	6.4918532	210	0.90314573	2.8659606	-2.8659606	0.08943601	0.11240336	49.025539	107.23759	0	17.238026	6.6995511	25.899061	0	147.05885	100.60304	18.842079	26.386564	0	27.133842	0.27378201	0.88600594	0.60847151	0.05206636	0.11399406	0.39152846	0.061927699	466.39169	320.29816	27.407623	60.006237	206.09978	32.598614	2.8659999	-2.8640001	2.8659999	-2.8640001	0.089323096	0.11243017	0.88600594	0.60847151	0.05206636	0.11399406	0.39152846	0.061927699	466.39169	320.29816	27.407623	60.006237	206.09978	32.598614	0.089323096	0.11243017	32.395061	16.9	10.268444	21.446583	11.063014	6.6678128	5.7869229	81.329033	32.410969	15.717514	6	0	0	2	24	72.362488	0	0	11.365152	352.20395	68.660179	0	8.5323	0	50.463135	0	26.836138	54.095581	49.989021	0	388.15005	0	16.540485	15.76678	51.648499	49.989021	26.836138	6.37115	52.561985	388.15005	10.517568	0	124.03	0.7414974	526.39795	729.0423	7.1890001	3.8407965	-287.18301	-2260.8926	190.41418	-8.5977802	8.5977802	-0.99417001	129.72214	11.116877	-6.3709645	90.183128	0.11308718	-6.2350183	2.2429368	8.0155649	0.60325974	18.050543	96.554092	0							0.94949752	40535.375	8.6593618	4.4591899	-260.5802	-2214.1267	142.91927	-8.4600897	8.4600897	-1.15418	933.34674	510.0632	423.28351	861.41895	71.927788	1461.8412	1212.2839	86.779686	249.55714	0.54648846	0.45351154	0.92293561	0.077064388	1.5662359	1.2988571	565.62482	1.0468806	0.01087722	9.0130501	1.1914485	0.94000626	516.375
0	Brc1ccc(cc1)c1oc(cc1)c1cc2[nH0+](c3ccccc3C2(C)C)c(c1)c1ccccc1.[Cl+3]([O-])([O-])([O-])[O-]	328.5	14	0.9285714	13	1	3.572571	9.8331928	3036	60	29	61	98.916695	1.6215851	23	5	0.07692308	29	65	0	5	0.07692308	36	0	22.901264	17.314955	13.787475	9.8747854	0	592.87299	38	1	30	1	0	0	1	5	0	0	42	27.078775	20.294317	18.020006	13.62616	0	0.32014427	6.3923173	210	0.0000000252	2.4251282	-2.4251282	0.091377541	0.18755107	73.443398	72.511559	16.917038	0	20.098654	0	0	111.02478	141.66408	14.74075	0	64.77565	0	2.503756	0.8312121	0.64655626	0.1299634	0.1687879	0.35344377	0.038824499	430.30161	334.70901	67.279411	87.378059	182.97064	20.098654	2.425	-2.424	2.425	-2.424	0.091546394	0.18770628	0.8312121	0.64655626	0.1299634	0.1687879	0.35344377	0.038824499	430.30161	334.70901	67.279411	87.378059	182.97064	20.098654	0.091546394	0.18770628	29.490931	12.081633	6.7459846	23.717545	9.6561069	5.3682232	6.0268192	78.476242	35.841763	15.002418	4	0	2	0	27	64.77565	0	14.74075	0	397.01328	39.519447	0	7.5572	1.8990928	0	100.00406	0	5.9423227	9.5073462	0	328.95709	0	112.60612	13.9846	111.4105	0	0	5.9423227	29.022966	299.93414	0	112.60612	85.300003	0.84723377	517.67969	699.77496	11.464	65.38102	-289.25534	-2286.6362	417.69864	-8.4564695	8.4564695	-3.7604101	116.38068	24.846294	3.7702579	72.85537	0.029552912	-94.37677	-0.13237344	8.0541916	19.071095	10.72765	69.085114	64.947792	-288.58383	-2277.7693	464.88007	-8.0440102	8.0440102	-3.85607	15.635977	27598.217	6.8227534	65.959579	-268.86035	-2272.1401	93.786301	-9.4454603	9.4454603	-3.9885001	883.53937	407.60886	475.93048	727.83087	155.70845	988.45148	1153.6555	68.321625	165.20401	0.4613364	0.53866363	0.82376736	0.17623262	1.1187408	1.3057206	551.40271	1.183933	0.025459033	5.600791	2.461514	0.8936559	500.76562
0	O=C1N(N)C(N)=C(C#N)C(c2ccc(N(C)C)cc2)=C1C#N	329	10	0.5	1	5	3.0950074	8.6475353	995	40	6	36	58.701199	1.6305888	14	8	0.21621622	6	37	3	8	0.21621622	26	2	12.161204	8.8094015	6.3348265	3.5713673	1	294.31799	22	0	15	0	0	0	6	1	0	0	23	16.438793	10.284093	10.417121	5.1161566	0	0.4530769	5.523562	112	2.156651	1.9047782	-1.9047782	0.14948419	0.15014246	34.500408	19.270084	88.474167	0	0	12.949531	0	73.195724	24.509808	0	35.484978	10.389583	20.21804	0	0.86345392	0.51348615	0.095950969	0.13654609	0.48651385	0.040595118	275.43518	163.79814	30.607624	43.557156	155.19418	12.949531	1.899	-1.904	1.899	-1.904	0.15007898	0.15021008	0.86345392	0.51348615	0.095950969	0.13654609	0.48651385	0.040595118	275.43518	163.79814	30.607624	43.557156	155.19418	12.949531	0.15007898	0.15021008	18.340265	7.7134986	3.5916824	12.159148	5.003747	2.2932773	2.7655137	43.1371	18.902899	8.09091	4	0	0	2	12	49.051899	0	0	17.742489	180.46606	30.839645	21.480953	0.43956801	68.796165	8.2605753	23.862217	95.322205	3.185575	74.493446	0	73.758316	0	2.7567475	8.1161804	23.862217	65.120506	3.1243138	45.088139	71.614174	70.572739	5.2587838	65.794373	123.17	0.75359845	318.99231	390.55014	0.014	4.5051188	-159.22551	-1069.6176	121.43282	-8.2357502	8.2357502	-0.75509	79.734047	16.758707	-0.15398268	46.449314	0.006911288	-6.5815878	0.66201371	5.7090893	1.0891017	10.148013	46.603294	3.5303547	-159.46571	-1063.3672	111.98796	-8.5251503	8.5251503	-1.00814	0.24987809	3951.7627	3.6642663	3.5747836	-141.2179	-1040.1908	108.36679	-8.55441	8.55441	-1.26504	527.79926	312.48688	215.31238	466.48322	61.316059	593.4126	409.95477	97.174515	183.45784	0.59205633	0.4079437	0.88382691	0.11617307	1.1243149	0.77672476	316.15253	1.0320158	0.085847966	3.7916713	1.4152774	1.110953	285.1875
0	O=C(Nc1cc(NC(=O)C)c(C=Cc2ccccc2)c(NC(=O)C)c1C=Cc1ccccc1)C	330	14	0.5	1	7	3.5139432	9.9426012	3348	49	18	61	89.277306	1.4635624	27	13	0.20634921	18	63	5	15	0.23809524	40	0	19.384998	16.660254	10.832458	8.7200851	0	453.54199	34	0	28	0	0	0	3	3	0	0	36	24.501425	19.380104	16.329407	12.147867	0	0.33644459	6.1699252	168	1.7949685	2.6545277	-2.6545277	0.083692133	0.12270597	99.048584	84.079445	0	25.857038	38.848595	0	0	16.671984	171.56865	0	0	0	40.700764	0.41067299	0.83243418	0.48063481	0.086153947	0.16756584	0.51936519	0.081411891	397.22571	229.35208	41.111435	79.96003	247.83366	38.848595	2.6500001	-2.6559999	2.6500001	-2.6559999	0.083773583	0.12274096	0.83243418	0.48063481	0.086153947	0.16756584	0.51936519	0.081411891	397.22571	229.35208	41.111435	79.96003	247.83366	38.848595	0.083773583	0.12274096	28.569445	14.666667	9.4363852	19.949478	10.12102	6.4577394	5.9385018	72.98941	34.37059	13.50141	3	0	0	3	22	40.700764	0	0	17.047728	334.18692	58.947247	0	5.9025998	0	69.808601	71.586647	0	12.7423	0	0	194.07503	70.572739	108.24829	14.00931	71.586647	0	0	12.7423	62.302494	194.07503	86.349091	99.978043	87.300003	0.70458174	477.18573	643.70392	5.0159998	5.7447848	-240.10815	-2074.3315	-0.58115	-8.4501801	8.4501801	-0.30524999	120.27725	11.946644	-7.6156197	68.770699	0.38423228	-4.593329	2.0950911	8.3373337	0.59721208	28.743254	76.386314	2.9156518	-240.57814	-2057.0093	-3.2511599	-8.9977102	8.9977102	-0.20935	0.964607	10143.735	4.7292275	5.2154288	-221.15355	-2039.8264	-16.160971	-8.3893003	8.3893003	-0.42173001	784.18378	529.91754	254.26624	682.46936	101.71438	1404.2815	675.33112	275.65131	728.95032	0.67575681	0.32424319	0.87029266	0.12970732	1.7907556	0.8611899	502.05197	0.98268968	0.081598528	4.1219096	2.8530092	1.1774423	461.53125
0	S=C1NC(=O)C(=NNc2ccccc2[N+](=O)[O-])C(=O)N1	330	10	0.5	1	5	3.1472359	8.3469038	844	30	6	27	55.901558	2.0704281	7	3	0.10714286	6	28	5	4	0.14285715	17	0	10.561566	5.309401	5.6339397	2.3273504	0	293.263	20	0	10	0	0	0	5	4	0	1	21	14.698306	6.2925286	9.4860706	3.3164966	0	0.48464775	5.3923173	100	1.8741418	2.1907551	-2.1907551	0.1325305	0.14452282	12.254904	34.256203	38.084061	25.857038	6.6995511	32.598614	0	12.254904	24.509808	0	13.296394	0	61.064888	0.27378201	0.61463994	0.42657366	0.23487894	0.38536006	0.57342631	0.1504811	160.51332	111.39978	61.338673	100.63683	149.75037	39.298164	2.191	-2.191	2.191	-2.191	0.13235965	0.14468279	0.61463994	0.42657366	0.23487894	0.38536006	0.57342631	0.1504811	160.51332	111.39978	61.338673	100.63683	149.75037	39.298164	0.13235965	0.14468279	16.371881	7.3198571	4.25	12.20927	5.3673816	3.0780001	3.2765906	33.875549	13.944449	6.8890481	4	0	0	3	5	67.939392	0	0	20.786192	67.262009	93.09539	0	-0.3344	36.0215	38.532681	47.724434	50.935009	0	16.663008	0	70.572739	0	50.705524	7.3038502	54.810047	16.663008	86.956512	0	23.401724	70.572739	13.558836	45.192028	160.5	0.94295281	261.15015	311.00494	-0.021	5.8151789	-168.34743	-979.28491	35.496891	-9.3582096	9.3582096	-1.87819	61.945354	14.926169	-0.76289988	35.616936	0.040981367	-11.007455	1.2180705	2.4195004	2.3406999	7.7236958	36.379837	5.3415751	-170.20032	-975.0351	31.94239	-9.7109499	9.7109499	-1.66072	0.85147446	4009.9819	3.6977928	7.4642315	-150.01984	-952.32111	18.167561	-9.2718201	9.2718201	-2.11852	463.39609	281.52371	181.87236	293.24054	170.15553	616.81848	398.48233	99.65136	218.33612	0.60752285	0.39247712	0.63280755	0.36719245	1.3310826	0.8599174	262.077	1.2570379	0.006147956	3.3625851	1.6349599	0.26365662	233.29688
0	S=C1NC(=O)C(=NNc2cccc([N+](=O)[O-])c2)C(=O)N1	330	11	0.45454547	0.83333331	6	3.2505693	8.3300781	877	29	6	27	55.901558	2.0704281	7	3	0.10714286	6	28	5	4	0.14285715	17	0	10.561566	5.309401	5.6279569	2.3213673	0	293.263	20	0	10	0	0	0	5	4	0	1	21	14.698306	6.2925286	9.4692345	3.2996597	0	0.48464775	5.3923173	100	1.7999835	2.1421552	-2.1421552	0.13147146	0.14780167	31.209358	34.256203	31.384512	25.857038	6.6995511	32.598614	0	12.254904	12.254904	0	13.296394	0	61.064888	0.27378201	0.61463994	0.37964702	0.23487894	0.38536006	0.62035298	0.1504811	160.51332	99.144875	61.338673	100.63683	162.00528	39.298164	2.142	-2.142	2.142	-2.142	0.13165267	0.14799254	0.61463994	0.37964702	0.23487894	0.38536006	0.62035298	0.1504811	160.51332	99.144875	61.338673	100.63683	162.00528	39.298164	0.13165267	0.14799254	16.371881	7.3198571	4.4963264	12.20927	5.3673816	3.2563984	3.2765906	33.875549	13.944449	6.8853097	4	0	0	3	5	67.939392	0	0	20.786192	67.262009	93.09539	0	-0.3344	36.0215	38.532681	47.724434	50.935009	0	16.663008	0	70.572739	0	50.705524	7.3038502	54.810047	16.663008	86.956512	0	23.401724	70.572739	13.558836	45.192028	160.5	0.94295281	261.15015	311.00494	0.017999999	2.9886723	-168.35037	-948.41534	33.909969	-9.4263201	9.4263201	-1.86997	55.913078	14.498497	-3.8532143	33.023991	0.000576062	-6.0054984	1.0042593	1.9618462	1.5213667	5.4239087	36.877205	3.1443329	-170.19778	-948.62109	33.113739	-9.6462097	9.6462097	-1.83634	1.4083135	4983.5688	4.1223192	3.7538207	-150.02855	-918.4726	13.81955	-9.3894997	9.3894997	-2.1464801	476.27728	294.90997	181.36731	285.616	190.6613	631.6972	388.48877	113.54268	243.20842	0.61919808	0.38080192	0.59968424	0.40031576	1.3263223	0.8156777	266.40536	1.259315	0.00000713	3.6167028	1.5472621	0.009657319	232.875
0	O=C(Nc1ccc(C#Cc2ccc(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1	332	21	0.47619048	0.90909094	11	4.1572266	9.6379004	3900	45	24	52	71.378365	1.3726609	20	8	0.14545454	24	55	2	9	0.16363636	28	1	17.208801	15.392304	10.12235	8.7141018	0	416.47998	32	0	28	0	0	0	2	2	0	0	35	22.175152	18.760939	15.669836	12.882143	0	0.3597711	6.129283	162	1.0594187	2.1921988	-2.1921988	0.11692373	0.14694966	22.233261	76.776947	0	17.238026	0	25.899061	0	147.05885	105.14642	0	0	0	27.133842	0.27378201	0.87360901	0.66296655	0.064983904	0.12639099	0.33703348	0.061407082	368.45349	279.61288	27.407623	53.306686	142.14729	25.899061	2.194	-2.188	2.194	-2.188	0.11668186	0.14716636	0.87360901	0.66296655	0.064983904	0.12639099	0.33703348	0.061407082	368.45349	279.61288	27.407623	53.306686	142.14729	25.899061	0.11668186	0.14716636	25.103674	13.185255	8.0332413	16.371866	8.4693851	5.1048961	4.3331132	66.419861	25.10014	12.759771	2	0	0	2	24	27.133842	0	0	11.365152	325.00406	39.298164	0	5.5910082	0	46.53907	0	34.061146	60.466732	0	0	317.57733	0	5.513495	12.76544	47.724434	0	0	46.803448	41.534996	317.57733	10.517568	0	58.200001	0.70039397	421.76019	594.63678	6.5180001	5.7848511	-212.97853	-1527.8618	92.609283	-8.12813	8.12813	-0.53523999	92.581825	8.2104549	-2.7767954	69.242462	0.066239923	-4.3826995	1.7015268	5.6198659	0.27864107	7.7412753	72.019257	5.3488836	-213.22156	-1515.4978	84.184776	-8.2097101	8.2097101	-0.47321999	0.91278124	21834.816	7.2406526	5.561903	-196.60703	-1499.1643	82.682983	-8.2212296	8.2212296	-0.59628999	780.19727	402.09442	378.10287	713.68103	66.516251	882.19519	827.28906	23.991568	54.906116	0.51537532	0.48462468	0.91474432	0.085255675	1.1307335	1.0603588	456.16165	0.9716652	0.006622763	7.4967518	1.327635	0.61008835	428.625
0	O=[N+]([O-])c1ccc(cc1)C(=C(C#N)C#N)C(=O)Cc1ccccc1	333	12	0.5	1	6	3.3312838	8.8948689	1371	36	12	35	56.902733	1.6257924	11	7	0.19444445	12	36	3	8	0.22222222	19	2	12.469645	9.9032593	6.9292507	5.6891575	0	317.30399	24	0	18	0	0	0	3	3	0	0	25	17.526733	11.949383	11.56208	8.0824833	0	0.42571631	5.643856	116	1.9909657	1.6366291	-1.6366291	0.16568258	0.17818841	41.741894	44.62505	42.807552	8.458519	0	6.6995511	0	28.926888	61.274521	0	35.484978	0	47.497971	0	0.82930827	0.54543346	0.14959194	0.17069176	0.45456654	0.021099824	263.3194	173.18436	47.497971	54.197521	144.33257	6.6995511	1.6390001	-1.6339999	1.6390001	-1.6339999	0.16534472	0.17870256	0.82930827	0.54543346	0.14959194	0.17069176	0.45456654	0.021099824	263.3194	173.18436	47.497971	54.197521	144.33257	6.6995511	0.16534472	0.17870256	20.313601	10.222222	5.7619047	12.623818	6.2069211	3.4404221	3.2647934	44.720722	15.559277	8.9094687	3	0	0	0	17	49.051899	0	0	0	211.54616	49.089119	0	3.2073381	0	12.773228	23.862217	146.25722	6.37115	22.05398	0	161.97423	0	2.7567475	8.6395397	30.947832	62.118713	50.935009	42.760216	5.9423227	177.65706	5.6876111	0	110.47	0.770904	317.51691	411.59988	3.03	3.7996135	-174.8233	-1135.5101	108.92873	-9.8645601	9.8645601	-1.8508199	66.177078	6.1947637	-2.1114309	43.388432	0.035712138	-4.4830966	0.99402803	4.2879643	0.6052525	11.276181	45.499863	4.0610499	-175.05579	-1127.703	117.13471	-9.73207	9.73207	-1.8861901	0.71958488	5083.1631	4.0024805	3.858444	-158.84834	-1108.5457	100.58399	-9.9643602	9.9643602	-1.96016	561.20068	276.00937	285.19131	455.4903	105.71039	452.37936	466.00259	9.1819382	13.62324	0.49181938	0.50818062	0.81163532	0.18836468	0.80609196	0.83036715	330.9617	1.0884631	0.11107595	3.4324963	1.8199365	1.1439844	291.51562
0	S=C1N(N=C(N1N=Cc1ccccc1)C(F)(F)F)CN1CCN(CC1)CN1N=C(N(N=Cc2ccccc2)C1=S)C(F)(F)F	333	23	0.47826087	0.91666669	12	4.2620015	10.60345	8184	69	12	68	130.96788	1.9259983	24	10	0.1388889	12	72	6	12	0.16666667	54	0	24.360256	15.170844	13.89243	5.8987174	0	654.66797	44	0	26	0	6	0	10	0	0	2	48	31.484552	17.192024	20.897017	8.0268402	0	0.284639	6.5849624	236	1.0965946	3.5268323	-3.5268323	0.12859979	0.080910027	86.892387	163.43793	62.769024	0	22.381124	0	18.091003	4.4170794	122.54904	0	109.13597	0	0	0	0.93136519	0.40039456	0	0.068634808	0.59960544	0.068634808	549.20142	236.1021	0	40.47213	353.57147	40.47213	3.53	-3.5239999	3.53	-3.5239999	0.12861189	0.080874003	0.93136519	0.40039456	0	0.068634808	0.59960544	0.068634808	549.20142	236.1021	0	40.47213	353.57147	40.47213	0.12861189	0.080874003	35.310764	15.48	9.3393593	27.731195	12.085032	7.2610359	7.6166449	81.905029	47.614967	15.436683	8	0	0	0	28	100.45318	0	0	0	423.42291	48.714375	0	3.6877999	0	38.99971	34.428715	109.77982	6.37115	66.652031	0	176.43184	0	180.14474	16.048599	0	174.6685	15.519032	6.37115	0	176.43184	115.0047	124.81277	133.06	0.89179522	589.67358	734.10126	7.7955198	0.85110456	-391.12408	-3230.1375	69.651642	-8.8618698	8.8618698	-0.97115999	151.46632	48.632683	15.249586	78.925385	0.07815367	-6.2291145	-0.101992	6.5803528	1.9881014	17.351748	63.6758	2.5835459	-393.07855	-3222.824	-34.709419	-9.0141897	9.0141897	-0.90003002	1.1115659	29738.24	6.7398009	1.8317196	-350.42075	-3130.9678	-10.61054	-8.8796301	8.8796301	-1.24888	944.70068	551.40118	393.2995	921.32227	23.378389	1946.4462	1385.9874	158.10167	560.45874	0.58367819	0.41632181	0.97525311	0.024746876	2.060384	1.467118	601.42657	1.2296399	0.05250508	6.629199	1.6272331	1.5190138	532.40625
0	Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc21	334	15	0.46666667	0.875	8	3.7401123	10.213993	4577	75	24	62	94.404579	1.5226545	24	2	0.029411765	24	68	2	2	0.029411765	42	0	21.967972	16.911331	13.371214	8.6307678	0	539.46997	38	0	30	2	0	0	6	0	0	0	44	25.639254	19.656126	18.619326	11.898979	0	0.33117235	6.4594316	216	1.057731	2.4639561	-2.4639561	0.056444753	0.14285655	93.024078	107.23759	39.619152	0	0	0	0	122.54904	108.18351	0	0	11.365152	0.27378201	0	0.97586548	0.50258231	0.024134533	0.024134533	0.49741769	0	470.61337	242.37149	11.638934	11.638934	239.88083	0	2.47	-2.4619999	2.47	-2.4619999	0.056275304	0.1429732	0.97586548	0.50258231	0.024134533	0.024134533	0.49741769	0	470.61337	242.37149	11.638934	11.638934	239.88083	0	0.056275304	0.1429732	26.870869	11.707031	5.5999999	21.250969	9.1964931	4.3784504	5.1430101	79.763031	34.996967	15.016644	2	0	0	2	24	11.365152	0	0	11.365152	375.13742	62.578434	0	7.6343999	0	46.925968	0	73.758316	6.37115	33.57106	0	254.0058	0	94.837776	15.85734	0	39.819687	0	6.37115	59.563198	247.00458	78.414154	78.297287	55.259998	0.77301908	482.25232	697.87408	6.296	1.8803859	-266.97504	-2369.05	200.05292	-8.3658895	8.3658895	-0.62518001	193.2942	40.255417	1.1641753	88.303314	1.6150217	-1.4312657	2.5081553	8.8881941	0.88423651	51.724094	87.139145	2.825155	-265.5434	-2356.114	167.41116	-8.5856705	8.5856705	-0.74616998	0.20101237	17240.488	5.6531582	1.5929059	-239.74911	-2323.0198	148.04105	-8.4183397	8.4183397	-0.73967999	804.10992	438.07062	366.03931	796.05542	8.0545225	1082.0344	901.18878	72.031319	180.84567	0.54478949	0.45521054	0.98998332	0.010016693	1.34563	1.1207284	514.10492	1.0901481	0.066056117	4.7628274	2.309567	1.2241126	494.85938
0	O=C1Nc2cc(NC(=O)C)ccc2C1	335	8	0.5	1	4	2.7702973	7.2889504	307	17	6	24	39.600536	1.6500224	10	3	0.12	6	25	2	3	0.12	17	0	7.7556543	5.9391575	4.3533888	2.9451406	0	190.202	14	0	10	0	0	0	2	2	0	0	15	10.129392	6.7151785	6.6478672	3.8601735	0	0.61744827	4.9068904	72	1.8669651	1.3192254	-1.3192254	0.17406669	0.24734218	53.473709	21.497471	0	17.238026	25.899061	0	0	26.718348	12.254904	0	0	0	27.133842	0.27378201	0.7110579	0.3598091	0.14855954	0.28894213	0.6401909	0.14038257	131.18246	66.380875	27.407623	53.306686	118.10827	25.899061	1.319	-1.3200001	1.319	-1.3200001	0.17437452	0.2469697	0.7110579	0.3598091	0.14855954	0.28894213	0.6401909	0.14038257	131.18246	66.380875	27.407623	53.306686	118.10827	25.899061	0.17437452	0.2469697	10.515555	4.2448978	2.5344	7.5733685	2.9717793	1.7359775	1.6075987	28.07193	14.16807	5.1928759	2	0	0	2	6	27.133842	0	0	11.365152	94.850967	39.298164	0	1.13957	0	46.53907	47.724434	0	3.185575	18.868406	0	52.929554	0	38.839512	5.30794	47.724434	0	0	3.185575	41.534996	71.797958	10.517568	33.326015	58.200001	0.76811284	184.48915	247.62247	0.30500001	4.067049	-107.22026	-554.45325	-40.695541	-8.6673403	8.6673403	-0.022329999	34.314285	15.283636	-5.393909	14.473055	0.000062	-4.9238067	-0.30984673	2.2537248	0.16662908	2.6136549	19.866964	3.6973941	-107.49016	-552.15326	-50.4398	-8.6718502	8.6718502	-0.17694999	0.50080323	1828.3527	3.1004338	3.7962997	-97.618164	-538.91272	-58.27541	-8.6172199	8.6172199	-0.11848	388.65784	262.07767	126.58015	286.76239	101.89545	345.68045	167.0858	135.49751	178.59465	0.67431468	0.32568532	0.73782736	0.26217264	0.88942105	0.42990464	208.00719	1.0108726	0.014315175	3.070164	1.3580152	0.36733294	188.15625
0	O=C(Nc1ccc(N=Nc2ccc(N=Nc3ccc(NC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1	336	27	0.48148149	0.9285714	14	4.5195804	10.273845	7738	57	30	64	96.451126	1.5070488	24	10	0.14705883	30	68	4	12	0.17647059	34	0	21.307056	17.701706	12.488144	9.7854691	0	524.58398	40	0	32	0	0	0	6	2	0	0	44	27.572493	21.329851	19.619326	14.198639	0	0.30726835	6.4594316	204	0.87712646	2.7465897	-2.7465897	0.093323037	0.11728805	17.816181	120.6367	0	17.238026	0	25.899061	0	196.07846	73.529427	37.684158	0	0	27.133842	0.27378201	0.89675045	0.64827889	0.053085752	0.10324957	0.35172111	0.050163824	462.98294	334.69968	27.407623	53.306686	181.58997	25.899061	2.7479999	-2.7420001	2.7479999	-2.7420001	0.093158662	0.11743253	0.89675045	0.64827889	0.053085752	0.10324957	0.35172111	0.050163824	462.98294	334.69968	27.407623	53.306686	181.58997	25.899061	0.093158662	0.11743253	31.425619	16.740786	10.306327	20.57172	10.82916	6.6116877	5.5693612	80.527031	32.112968	15.564553	6	0	0	2	24	64.818001	0	0	11.365152	352.20395	66.096367	0	9.0220003	0	46.53907	0	0	54.095581	66.652031	0	388.15005	0	16.540485	15.64684	47.724434	66.652031	0	6.37115	52.561985	388.15005	10.517568	0	107.64	0.72804022	516.28961	720.5426	7.8239999	6.3082776	-273.3858	-2160.99	178.90355	-8.6415997	8.6415997	-1.14024	133.69942	15.246281	-5.0269203	81.899513	0.24883151	-5.5513635	1.2898157	7.29918	0.56046063	27.715797	86.926437	5.7172174	-273.75177	-2152.3687	137.66908	-8.9557505	8.9557505	-0.71022999	0.84748584	35615.734	8.2397385	6.0723939	-247.90926	-2124.3323	149.64218	-8.6858101	8.6858101	-0.52043998	910.75391	473.48645	437.26743	833.79919	76.954666	1301.1407	1198.9873	36.219021	102.15347	0.51988411	0.48011592	0.91550446	0.084495567	1.4286414	1.3164778	556.5968	1.0344912	0.010603359	8.3180933	1.7203823	0.85653579	507.09375
0	O=C1C=CC(=O)C2CC=3CC=4CC5C(=O)C=CC(=O)C5CC=4CC=3CC12	337.5	11	0.45454547	0.83333331	6	3.3173323	9.1081457	1571	51	0	46	61.537792	1.3377781	20	0	0	0	50	8	0	0	42	0	14.494436	12.861443	9.4206514	8.6041546	1	348.39798	26	0	22	0	0	0	0	4	0	0	30	17.999271	13.999271	12.50804	10.198639	0	0.43230852	5.9068904	152	1.3211185	1.5955499	-1.5955499	0.10042465	0.1832291	68.246178	17.061544	0	33.834076	0	0	0	101.22749	8.8341589	0	0	0	54.267685	0	0.80856013	0.57970393	0.1914399	0.1914399	0.42029604	0	229.20345	164.32933	54.267685	54.267685	119.1418	0	1.596	-1.596	1.596	-1.596	0.10025062	0.1829574	0.80856013	0.57970393	0.1914399	0.1914399	0.42029604	0	229.20345	164.32933	54.267685	54.267685	119.1418	0	0.10025062	0.1829574	18.055555	6.8052931	3.0413222	13.675665	5.093008	2.256614	2.6788566	55.263859	25.69614	9.5730257	4	0	0	0	18	54.267685	0	0	0	175.75327	33.834076	0	2.8418	0	22.750444	95.448868	0	17.643185	12.7423	0	70.572739	113.21043	0	9.4021997	95.448868	0	17.643185	12.7423	0	183.78317	22.750444	0	68.279999	0.75253463	283.47113	462.96606	-0.43399999	0.056524333	-189.62608	-1404.3718	-93.922394	-9.1358099	9.1358099	-1.01578	33.24625	11.517192	-4.6287875	39.549175	0.45920354	-14.275786	-0.034928061	4.1007714	0.16043323	-22.345163	44.177963	0.1812043	-190.05627	-1387.2125	-84.268089	-9.6902704	9.6902704	-0.95995998	0.000567616	7077.4302	4.5071287	0.025317978	-177.30174	-1377.7635	-97.930946	-9.2254496	9.2254496	-1.0628901	560.55389	336.1087	224.44518	438.2597	122.29417	536.4295	358.21451	111.66352	178.21498	0.59960103	0.40039894	0.78183335	0.21816665	0.9569633	0.63903672	342.98721	1.0335823	0.023802249	4.1044421	1.5918688	0.63323241	337.07812
0	O=C1NC(=O)C(=Cc2cccc(c2)C=C2C(=O)NC(=O)NC2=O)C(=O)N1	340	14	0.5	1	7	3.5311239	9.0957222	1779	41	6	36	65.388245	1.8163401	10	2	0.052631579	6	38	8	4	0.10526316	24	0	12.913591	8.4641018	7.2008128	3.9760678	0	354.27798	26	0	16	0	0	0	4	6	0	0	28	18.84457	10.016144	12.329408	5.5993195	0	0.41210872	5.8073549	136	1.5302088	2.9969275	-2.9969275	0.10993733	0.091569744	0	25.592316	4.4170794	34.476051	0	51.798122	34.881084	41.181789	36.764713	0	0	27.133842	54.815247	0	0.45789185	0.51403415	0.26345086	0.54210818	0.48596585	0.27865729	142.43195	159.8956	81.949089	168.6283	151.16466	86.679207	2.993	-2.9979999	2.993	-2.9979999	0.10992315	0.091394261	0.45789185	0.51403415	0.26345086	0.54210818	0.48596585	0.27865729	142.43195	159.8956	81.949089	168.6283	151.16466	86.679207	0.10992315	0.091394261	20.727041	9	5.2992001	14.009017	5.978837	3.4770076	3.2214472	44.039928	19.32007	8.5883102	6	0	0	4	10	81.401527	0	0	22.730305	103.68513	86.679207	0	-0.81459999	72.042999	30.695047	95.448868	0	6.37115	6.37115	0	70.572739	35.286369	47.724434	8.5758801	143.17329	0	72.042999	12.7423	0	70.572739	65.981415	0	150.53999	0.87306267	311.06024	405.78757	-0.094999999	2.7569418	-214.00893	-1368.0281	-130.84073	-10.08714	10.08714	-1.47228	56.518963	20.679852	-26.269453	15.51018	0.10088566	-13.317235	0.96404737	2.1118121	2.6560574	17.152187	41.779633	3.6387608	-214.55904	-1357.2792	-162.65784	-10.1282	10.1282	-1.44376	0.19828336	7380.2261	4.5641799	2.770448	-193.42876	-1334.3286	-170.83041	-10.12031	10.12031	-1.53686	551.57068	296.42667	255.14404	258.07718	293.49353	887.20496	764.92181	41.282619	122.28316	0.53742278	0.46257722	0.467895	0.53210497	1.6085064	1.3868065	320.65588	1.2135406	0.099027626	4.0911837	1.389502	1.2874404	291.9375
0	S=C1NC(=O)C(=NNc2ccc(cc2)C(=O)O)C(=O)N1	340	12	0.5	1	6	3.3480155	8.3094358	910	29	6	28	56.552189	2.019721	8	4	0.13793103	6	29	5	5	0.1724138	18	0	10.653318	5.809401	5.7169323	2.5713673	0	292.27499	20	0	11	0	0	0	4	4	0	1	21	14.698306	6.8698792	9.4692345	3.6329932	0	0.48464775	5.3923173	100	1.7364049	2.2946782	-2.2946782	0.12691845	0.14271697	8.9080906	30.228168	31.384512	25.857038	17.023724	40.607563	0	49.019615	0	0	13.296394	0	40.700764	8.0413227	0.59869283	0.41898093	0.18388577	0.4013072	0.5810191	0.21742143	158.69382	111.0581	48.742085	106.37337	154.00909	57.631287	2.2939999	-2.2920001	2.2939999	-2.2920001	0.12685266	0.14267015	0.59869283	0.41898093	0.18388577	0.4013072	0.5810191	0.21742143	158.69382	111.0581	48.742085	106.37337	154.00909	57.631287	0.12685266	0.14267015	16.371881	7.3198571	4.4963264	12.293081	5.4064641	3.281111	3.3231051	35.202343	14.739656	7.0875177	6	0	0	5	5	67.939392	0	0	20.786192	65.44252	67.173286	27.133842	-0.54439998	36.0215	39.192528	47.724434	25.385227	27.047791	16.663008	0	70.572739	0	47.948776	7.3343401	71.586647	16.663008	61.406727	3.185575	20.644976	70.572739	21.3043	45.192028	151.98	0.90985322	265.0672	321.23312	-0.27700001	1.8166937	-165.68158	-932.62457	-55.61393	-9.47645	9.47645	-1.86043	59.058712	15.368526	-1.2425718	31.929243	0.045082048	-10.686747	0.58758849	1.7651157	1.4537785	9.3631573	33.171814	2.0450377	-167.5605	-931.37799	-72.168472	-9.67239	9.67239	-1.6574	1.1442447	5375.958	4.2887635	2.4261289	-148.94246	-907.2934	-67.121246	-9.4056902	9.4056902	-2.1189499	483.95157	293.24213	190.70944	280.03122	203.92035	672.69745	437.10602	102.5327	235.59143	0.60593283	0.3940672	0.5786348	0.42136517	1.3900099	0.903202	270.12653	1.2218695	0.006885325	3.8216937	1.4216223	0.31711596	239.20312
0	Clc1ccc(cc1)c1oc(cc1)c1cc2[nH0+](c3ccccc3C2(C)C)c(c1)c1ccccc1.[Cl+3]([O-])([O-])([O-])[O-]	341.5	14	0.9285714	13	1	3.572571	9.8331928	3036	60	29	61	96.916695	1.5887983	23	5	0.07692308	29	65	0	5	0.07692308	36	0	22.071196	17.314955	13.37244	9.8747854	0	548.422	38	0	30	2	0	0	1	5	0	0	42	27.078775	20.294317	18.020006	13.62616	0	0.32014427	6.3923173	210	0.0000000252	2.4489696	-2.4489696	0.09048795	0.1857252	75.71093	72.511559	16.917038	0	20.098654	0	0	135.53459	103.11137	14.74075	0	64.77565	0	2.503756	0.82728344	0.63384736	0.13298841	0.17271659	0.36615261	0.039728172	418.52625	320.66611	67.279411	87.378059	185.23819	20.098654	2.45	-2.45	2.45	-2.45	0.090612248	0.18571429	0.82728344	0.63384736	0.13298841	0.17271659	0.36615261	0.039728172	418.52625	320.66611	67.279411	87.378059	185.23819	20.098654	0.090612248	0.18571429	29.490931	12.081633	6.7459846	23.060541	9.3807621	5.2120886	5.6927748	77.606239	34.97176	14.721482	4	0	2	0	27	64.77565	0	14.74075	0	385.23792	39.519447	0	7.4011002	1.8990928	0	100.00406	0	5.9423227	9.5073462	0	329.40259	0	105.80067	13.6772	111.4105	0	0	5.9423227	29.468468	299.93414	0	105.80067	85.300003	0.79858363	505.9043	686.74335	11.258	63.161148	-290.14893	-2297.5627	403.28619	-8.5398397	8.5398397	-3.7021501	116.29185	24.780033	3.8115811	72.867935	0.029130984	-97.052345	-0.11190809	7.9960041	19.254354	10.730649	69.056358	63.309566	-288.88654	-2287.8616	454.58069	-8.0932999	8.0932999	-3.82953	15.415295	25136.945	6.7701583	63.628338	-267.27664	-2278.5518	77.054329	-9.0349503	9.0349503	-3.9107101	878.85437	408.63925	470.21512	720.414	158.44038	1001.1661	1152.0271	61.57589	150.86093	0.46496809	0.53503191	0.81971943	0.18028058	1.1391718	1.3108282	541.62756	1.1148913	0.025440434	5.5437365	2.4735975	0.88422918	491.90625
0	O=C(OCC)C1=C2C=C3C(=NC(C)=C3C(=O)OCC)C=C2N=C1C	342	12	0.5	1	6	3.2412388	8.8938341	1275	41	0	42	66.360031	1.5800008	18	10	0.22727273	0	44	8	10	0.22727273	36	0	14.096334	11.568914	7.8571882	5.5689139	0	326.35199	24	0	18	0	0	0	2	4	0	0	26	17.430357	12.60193	11.472764	6.8685741	0	0.43739632	5.7004399	128	1.7593837	1.8200732	-1.8200732	0.16272655	0.17122902	55.601711	86.71019	0	0	0	29.416998	0	99.500519	0	0	0	0	38.498993	5.0075121	0.76830256	0.45437148	0.13823178	0.23169743	0.54562855	0.093465656	241.81241	143.00702	43.506508	72.923508	171.7289	29.416998	1.817	-1.822	1.817	-1.822	0.16290589	0.17124039	0.76830256	0.45437148	0.13823178	0.23169743	0.54562855	0.093465656	241.81241	143.00702	43.506508	72.923508	171.7289	29.416998	0.16290589	0.17124039	18.781065	7.7091413	3.4855967	13.872889	5.6135039	2.5119975	3.2448132	49.090275	28.065725	8.8539219	4	0	0	0	12	38.498993	0	0	0	202.20189	61.222717	0	2.4361999	0	21.004423	69.724205	41.852516	0	51.826855	0	35.286369	0	133.30406	8.9701996	69.724205	33.57106	0	18.255795	0	35.286369	62.856941	133.30406	77.32	0.75735456	314.73593	430.91046	1.595	1.0365491	-184.0717	-1267.9504	-36.56913	-9.2560501	9.2560501	-2.71084	67.960014	43.730579	-3.2919281	24.351339	0.00503065	-6.749753	-3.0942795	2.818382	1.1064146	0.14896156	27.643267	1.0276974	-184.6138	-1256.635	-73.566208	-9.3702803	9.3702803	-2.6396401	0.33625269	5424.2217	4.076858	0.7030071	-169.42271	-1243.6178	-63.424591	-9.3980598	9.3980598	-2.7597699	584.56934	394.88113	189.6882	485.59729	98.972046	717.49902	345.61191	205.19295	371.88715	0.67550778	0.32449222	0.83069235	0.16930762	1.2273977	0.59122479	348.4697	1.0192031	0.011915396	4.4165606	2.0797539	0.48210144	320.20312
0	[Cl+3]([O-])([O-])([O-])[O-].O=[N+]([O-])c1ccc(cc1)c1oc(cc1)c1cc2[nH0+](c3ccccc3C2(C)C)c(c1)c1ccccc1	347	15	0.93333334	14	1	3.7112257	9.987237	3686	64	29	63	103.66851	1.6455319	23	6	0.089552239	29	67	1	6	0.089552239	37	0	22.201014	17.314955	13.394249	9.8747854	0	558.974	40	0	30	1	0	0	2	7	0	0	44	28.656126	20.294317	18.930691	13.62616	0	0.30726835	6.4594316	220	0.0000000277	2.7865956	-2.7865956	0.097309917	0.16322258	95.700996	76.539597	16.917038	0	20.098654	6.6995511	0	111.02478	73.529427	14.74075	0	64.77565	33.931049	2.503756	0.75214273	0.5818547	0.19596912	0.24785724	0.4181453	0.051888123	388.45258	300.5054	101.21046	128.00867	215.95584	26.798204	2.789	-2.786	2.789	-2.786	0.097167447	0.16331658	0.75214273	0.5818547	0.19596912	0.24785724	0.4181453	0.051888123	388.45258	300.5054	101.21046	128.00867	215.95584	26.798204	0.097167447	0.16331658	31.425619	12.928374	7.2239046	23.297129	9.5058451	5.2811193	5.5364723	78.130241	35.807762	14.776585	4	0	2	0	26	64.77565	0	14.74075	0	355.16425	80.150047	0	6.6296	1.8990928	7.0856161	100.00406	50.935009	5.9423227	9.5073462	0	325.90201	0	69.408775	13.80764	118.49612	0	50.935009	5.9423227	28.724609	299.93414	0	66.652031	131.12	0.80463868	516.46124	694.68945	10.601	70.117447	-310.54395	-2500.9829	423.9227	-8.3053598	8.3053598	-3.9744999	127.31101	27.400499	3.9266579	77.956352	0.063125372	-108.53901	0.42277408	8.5334177	21.360342	12.934847	74.029694	69.592171	-310.25378	-2488.0439	483.45605	-7.9205098	7.9205098	-4.08741	16.348911	26073.367	6.8297176	71.015274	-285.9053	-2478.9221	86.75351	-10.24398	10.24398	-4.21033	886.2442	445.33389	440.91031	650.30896	235.93523	1242.0363	1228.3761	4.4235935	13.660132	0.50249571	0.49750429	0.7337808	0.2662192	1.4014605	1.386047	546.06934	1.1343967	0.026734889	5.6723723	2.4502935	0.92747867	492.75
0	Clc1ccc(c(Cl)c1)C1C=2C(=O)CC(C)(C)CC=2Nc2ccc3ccccc3c21	349	10	0.5	1	5	3.1229312	9.4860191	1884	56	16	50	71.857742	1.4371548	21	3	0.055555556	17	54	2	3	0.055555556	35	0	17.86375	14.687716	10.594324	8.7563066	0	422.35498	29	0	25	2	0	0	1	1	0	0	33	20.336134	16.629028	13.838137	11.28959	0	0.39679351	6.044394	168	1.5154896	1.377417	-1.377417	0.11749192	0.21221015	80.267693	38.388474	8.6190128	8.458519	0	0	0	54.300182	170.18867	0	0	0	13.703812	0	0.96335155	0.6370042	0.036648422	0.036648422	0.3629958	0	360.22256	238.19267	13.703812	13.703812	135.7337	0	1.3789999	-1.376	1.3789999	-1.376	0.11747643	0.2122093	0.96335155	0.6370042	0.036648422	0.036648422	0.3629958	0	360.22256	238.19267	13.703812	13.703812	135.7337	0	0.11747643	0.2122093	20.877869	7.8477507	3.7548106	17.284781	6.4508958	3.0702608	3.8449075	64.264656	25.415346	11.885131	1	0	0	1	24	13.566921	0	0	5.6825762	314.16498	21.857622	0	7.3997998	0	23.698362	23.862217	0	6.37115	5.9423227	4.4107962	170.93581	37.736813	147.70607	12.16037	23.862217	0	0	16.724268	32.914639	196.52547	5.6876111	144.94931	29.1	0.76595789	373.92636	551.40759	6.8649998	5.9878478	-206.58992	-1712.8595	28.543341	-8.2071505	8.2071505	-0.47714999	89.316704	9.1355095	-1.1521527	67.022568	0.080266103	-2.7204168	0.22138384	11.066085	0.1117367	1.7908902	68.174721	6.1228676	-205.11952	-1691.382	40.102188	-8.3327303	8.3327303	-0.63802999	0.75214374	6312.8164	3.8660972	4.7941527	-189.70374	-1685.6388	15.05525	-8.3559198	8.3559198	-0.59354001	633.76501	326.17014	307.59491	614.40125	19.363768	449.7886	423.25058	18.575232	26.538029	0.5146547	0.48534533	0.96944648	0.030553544	0.70970881	0.66783518	409.82919	1.0594051	0.17915806	3.3077409	2.1684654	1.4000697	398.67188
0	O=[N+]([O-])c1cc(C#N)ccc1C=Cc1ccc(cc1)C=Cc1ccc(C#N)cc1[N+](=O)[O-]	350	19	0.47368422	0.89999998	10	3.9975975	9.6622343	3608	49	18	46	74.741783	1.6248213	14	8	0.16666667	18	48	4	10	0.20833333	24	2	16.504751	13.082904	9.2435265	7.6188021	0	422.39999	32	0	24	0	0	0	4	4	0	0	34	23.087212	15.93251	15.405417	11.015136	0	0.35236704	6.0874629	160	1.3640367	2.0644035	-2.0644035	0.13534094	0.12512748	24.509808	117.20464	0	0	0	13.399102	0	77.946503	73.529427	0	35.484978	0	67.862099	0	0.80177128	0.62161571	0.16554293	0.19822872	0.37838429	0.032685794	328.67535	254.823	67.862099	81.2612	155.11356	13.399102	2.062	-2.0639999	2.062	-2.0639999	0.13530552	0.125	0.80177128	0.62161571	0.16554293	0.19822872	0.37838429	0.032685794	328.67535	254.823	67.862099	81.2612	155.11356	13.399102	0.13530552	0.125	26.602076	13.185255	7.7586207	16.705774	8.1434898	4.7357683	4.2513533	59.183102	19.136898	11.776526	2	0	0	0	24	35.484978	0	0	0	283.22525	81.2612	0	5.5871682	0	14.171232	0	197.19221	19.113449	0	0	176.43184	70.572739	5.513495	11.99208	14.171232	62.118713	101.87002	52.316944	5.513495	176.43184	70.572739	0	139.22	0.77733469	409.93655	543.39526	6.3740001	0.13303383	-232.63556	-1626.1716	181.07567	-9.1475697	9.1475697	-1.7545	97.886589	7.1986098	-3.2453048	59.343552	0.067091011	-10.08426	1.5953211	5.381216	0.4621284	24.3008	62.588856	0.382229	-232.92128	-1613.1691	197.08929	-9.6690197	9.6690197	-1.46693	0.031859092	16455.859	6.2416344	0.17070735	-211.29565	-1587.7179	165.42526	-9.5961103	9.5961103	-1.64157	717.82013	324.59021	393.22992	567.00702	150.81308	669.30499	811.62653	68.639702	142.32152	0.45218879	0.54781121	0.78990126	0.21009871	0.93241328	1.1306823	433.08319	1.0835979	0.006768618	5.7225294	1.6061755	0.47080171	389.8125
0	O=C(Nc1ccc(cc1)C=Cc1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1	352	21	0.47619048	0.90909094	11	4.1572266	9.6379004	3900	45	24	54	74.050491	1.3713053	22	8	0.14035088	24	57	3	9	0.15789473	30	0	17.363503	15.547006	10.283033	8.8747854	0	418.496	32	0	28	0	0	0	2	2	0	0	35	22.175152	18.760939	15.669836	12.882143	0	0.3597711	6.129283	162	1.0593494	2.2634549	-2.2634549	0.11324284	0.14232372	17.816181	85.307716	0	17.238026	0	25.899061	0	102.45631	147.05885	0	0	0	27.133842	0.27378201	0.87403417	0.65437949	0.064765297	0.1259658	0.34562051	0.061200507	369.87708	276.92279	27.407623	53.306686	146.26099	25.899061	2.2639999	-2.2639999	2.2639999	-2.2639999	0.11307421	0.14222614	0.87403417	0.65437949	0.064765297	0.1259658	0.34562051	0.061200507	369.87708	276.92279	27.407623	53.306686	146.26099	25.899061	0.11307421	0.14222614	25.103674	13.185255	8.0332413	16.699472	8.6453838	5.2137737	4.5116668	67.753448	27.286554	12.860804	2	0	0	2	24	27.133842	0	0	11.365152	325.00406	39.298164	0	6.3615999	0	46.53907	0	0	60.466732	0	0	317.57733	35.286369	5.513495	13.06024	47.724434	0	0	12.7423	41.534996	317.57733	45.803936	0	58.200001	0.69686794	423.18378	600.53845	6.4159999	0.10898624	-214.23158	-1575.415	56.055031	-8.1750698	8.1750698	-0.39833999	105.75759	9.720891	-2.4566514	75.416779	0.10003608	-5.1411586	1.9306794	6.0415592	0.35067734	12.547647	77.873428	2.6143529	-214.51114	-1562.337	51.535549	-8.6832705	8.6832705	-0.28261	0.003877145	21035.893	7.0898137	0.096234091	-198.0041	-1546.0073	46.83651	-8.2728205	8.2728205	-0.49123001	776.63135	407.50931	369.12204	712.83832	63.793045	922.60107	835.69226	38.38728	86.908806	0.52471399	0.47528604	0.91785932	0.082140699	1.1879524	1.0760475	464.61697	0.9999904	0.005649854	7.2222157	1.378745	0.54286152	418.5
0	Clc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1	353	11	0.45454547	0.83333331	6	3.1710756	8.0134706	660	25	6	25	50.470753	2.0188301	7	2	0.07692308	6	26	4	3	0.11538462	16	0	9.6152525	5.309401	5.1978998	2.3213673	0	266.64398	18	0	10	1	0	0	4	3	0	0	19	13.120955	6.2925286	8.5585508	3.2996597	0	0.52150291	5.2479277	90	1.7611339	1.9384302	-1.9384302	0.17000835	0.1408996	11.219297	17.061544	0	25.857038	6.6995511	25.899061	17.440542	49.019615	29.581947	0	13.296394	13.566921	27.407623	0	0.6160562	0.56052631	0.17285225	0.3839438	0.43947369	0.21109156	146.03584	132.8725	40.974545	91.013702	104.17703	50.039154	1.938	-1.939	1.938	-1.939	0.17027864	0.14079422	0.6160562	0.56052631	0.17285225	0.3839438	0.43947369	0.21109156	146.03584	132.8725	40.974545	91.013702	104.17703	50.039154	0.17027864	0.14079422	14.409972	6.43787	3.9958377	10.930809	4.7973213	2.938488	2.9132559	31.253551	12.926449	6.3005576	4	0	0	3	6	50.121803	0	0	20.786192	97.33567	56.738708	0	0.50019997	36.0215	35.9925	47.724434	0	0	16.663008	0	74.073341	0	65.767609	6.4531102	71.586647	16.663008	36.0215	0	24.145582	70.572739	18.104271	39.148643	99.660004	0.9204644	237.04953	289.6842	0.78200001	3.0996046	-153.42621	-811.04828	-34.94648	-9.3072004	9.3072004	-1.35736	42.790947	13.280229	-9.4319801	20.350721	0.00024052	-7.0509458	0.45339549	1.6312438	1.4771367	7.0751166	29.782701	2.2337782	-152.90952	-808.08472	-53.528271	-9.4590502	9.4590502	-1.42775	0.3421666	4141.521	3.9410689	3.7009904	-136.10022	-787.39667	-58.56945	-9.1391096	9.1391096	-1.4366601	446.42712	201.39153	245.03558	282.86447	163.56264	390.29675	475.12402	43.644073	84.827248	0.45111847	0.54888153	0.63361853	0.3663815	0.87426764	1.0642812	244.04774	1.2272719	0.00000634	3.4543447	1.4434144	0.008696888	217.26562
0	O=C1OC(=O)C2C3C(C12)C1C=CC3C2C(=O)OC(=O)C21	356	8	0.375	0.60000002	5	2.7549613	8.386939	672	39	0	30	45.174694	1.5058231	10	0	0	0	34	5	0	0	29	0	10.222993	7.7735028	6.7876935	5.1547008	1	274.228	20	0	14	0	0	0	0	6	0	0	24	13.75663	8.3424168	9.5922241	5.6498299	0	0.52936089	5.5849624	128	1.5490438	1.7587494	-1.7587494	0.15565957	0.15019776	34.123089	8.5307722	0	0	0	58.833996	0	0	24.509808	0	0	5.0075121	54.267685	0	0.36251217	0.45222491	0.31993458	0.63748783	0.54777509	0.31755325	67.163666	83.785004	59.275196	118.10919	101.48785	58.833996	1.758	-1.756	1.758	-1.756	0.15585893	0.15034169	0.36251217	0.45222491	0.31993458	0.63748783	0.54777509	0.31755325	67.163666	83.785004	59.275196	118.10919	101.48785	58.833996	0.15585893	0.15034169	12.534722	3.8475001	1.3036686	9.9025354	2.9990287	1.0062255	1.4848994	36.11993	18.596069	6.2714653	4	0	0	0	10	54.267685	0	0	0	49.285305	63.841511	0	-0.3202	0	30.981857	117.44864	0	35.286369	0	0	35.286369	0	0	5.9257998	117.44864	0	35.286369	0	0	35.286369	30.981857	0	86.739998	0.89453131	185.27286	306.56052	-1.342	7.8525186	-166.83264	-1042.7321	-79.428627	-11.104	11.104	-0.25174001	137.94612	95.770958	-5.2985396	32.5812	0.46768108	-11.448082	-4.3799214	10.117841	0.1371713	3.3883646	37.879738	7.1292715	-167.33661	-1039.2638	-86.626137	-10.98321	10.98321	-0.32997999	1.1393769	2334.0823	2.9174418	7.1252093	-154.83344	-1025.1077	-108.67807	-11.12383	11.12383	-0.31604001	416.93408	212.55104	204.38304	174.20149	242.73259	373.66473	358.89664	8.1679964	14.768104	0.50979531	0.49020469	0.41781545	0.58218455	0.89622015	0.86079943	235.88287	1.2334381	0.40173173	2.0480232	1.4411962	1.2980845	222.32812
0	Brc1ccc(NC2=NC(=S)N=NC2=C2=CC=CC=C2)cc1	359	11	0.45454547	0.83333331	6	3.1812451	8.4974298	942	30	6	31	53.757446	1.7341112	10	2	0.060606062	6	33	7	3	0.090909094	20	0	13.2265	8.1961527	7.4208307	4.2320509	0	358.24301	21	1	15	0	0	0	4	0	0	1	23	14.656489	9.828063	10.220346	6.1161566	0	0.48250595	5.523562	108	1.5875956	1.3945528	-1.3945528	0.1200696	0.24219204	8.9517593	38.388474	44.551136	26.509127	0	0	0	73.529427	80.389565	21.050619	0	5.6825762	0	0.13689101	0.98054922	0.60426259	0.019450769	0.019450769	0.39573738	0	293.37009	180.78908	5.8194671	5.8194671	118.4005	0	1.395	-1.3940001	1.395	-1.3940001	0.11971326	0.24246772	0.98054922	0.60426259	0.019450769	0.019450769	0.39573738	0	293.37009	180.78908	5.8194671	5.8194671	118.4005	0	0.11971326	0.24246772	15.879017	7.5130072	4.260355	12.959761	6.0652881	3.4106879	3.7430799	43.417931	16.662069	8.8680239	4	0	0	1	12	55.909168	0	0	5.6825762	190.36205	37.75629	0	4.5137	0	20.623192	0	0	0	54.828648	0	161.84377	0	93.90287	9.32547	0	50.111546	0	4.7171016	23.822603	158.78867	2.6124415	91.146126	81.199997	0.91026747	299.18958	393.55795	4.6620002	7.4518018	-148.69032	-936.81982	193.19933	-8.63801	8.8121405	-6.1270599	104.27601	36.28603	1.2910737	51.174927	0.11706338	-5.0415015	-3.542582	9.2867317	0.19523226	10.953841	49.883854	4.6760187	-150.05449	-936.64374	151.53815	-9.0371304	9.7993002	-6.3051701	0.26848429	6556.5039	4.2780643	6.8985224	-135.08574	-913.43152	181.26147	-9.2203197	10.00868	-6.7298198	545.43158	265.49435	279.93726	540.52789	4.9037061	370.36462	390.23254	14.442914	19.867928	0.48676011	0.51323992	0.99100947	0.008990506	0.67903036	0.71545643	314.67664	1.2396622	0.047295954	3.3074615	1.9063839	0.71929461	288.98438
0	O=[N+]([O-])c1cccc2c1C(=O)C(=C1Nc3ccccc3C=C1)C2=O	360	11	0.45454547	0.83333331	6	3.2090383	8.8902311	1247	44	12	34	54.695805	1.6087002	10	1	0.027027028	12	37	5	2	0.054054055	20	0	12.27636	9.6961527	7.2290545	5.7320509	0	318.28799	24	0	18	0	0	0	2	4	0	0	27	16.84457	11.560114	11.575387	8.1161566	0	0.44886449	5.7548876	134	1.5152296	1.7692065	-1.7692065	0.15971695	0.16190699	27.862545	44.62505	10.827553	8.458519	8.458519	6.6995511	0	38.973251	61.274521	0	0	0	61.201782	0	0.71547997	0.60156786	0.22804041	0.28452003	0.39843217	0.056479611	192.02144	161.44955	61.201782	76.359848	106.93174	15.158071	1.77	-1.768	1.77	-1.768	0.159887	0.16176471	0.71547997	0.60156786	0.22804041	0.28452003	0.39843217	0.056479611	192.02144	161.44955	61.201782	76.359848	106.93174	15.158071	0.159887	0.16176471	17.415638	6.9575	3.0214031	11.488648	4.4985018	1.9254228	2.1534045	43.755932	14.76407	8.5205679	2	0	0	1	14	27.133842	0	0	5.6825762	155.13864	70.946739	0	3.3668001	0	36.471588	0	50.935009	57.281158	5.9423227	0	141.14548	17.643185	5.513495	8.7882099	54.810047	0	50.935009	15.499047	23.524246	141.14548	29.018406	0	91.989998	0.80913109	268.38129	393.37012	3.408	7.3040829	-179.20229	-1172.9633	33.670849	-8.7959099	8.7959099	-1.3461601	83.708839	26.995527	-4.6198392	42.540264	0.044366535	-8.6040983	-0.14881358	3.5963254	0.6919089	10.681171	47.160103	7.0353251	-179.4977	-1164.162	33.80238	-8.7348404	8.7348404	-1.30916	1.1413225	4879.5879	3.915448	7.3715091	-163.97533	-1148.7462	4.8134899	-8.7102098	8.7102098	-1.44112	519.77203	252.43919	267.33286	385.74454	134.0275	446.81735	472.64447	14.893657	25.827106	0.48567289	0.51432711	0.74214178	0.25785822	0.85964102	0.90933031	298.13803	1.1095006	0.004643737	3.9307239	1.7363715	0.26785907	286.875
0	O=[N+]([O-])C=1C=CC=2C(=NC(=C3C=CC(C=C3)=C3N=C4C=C([N+](=O)[O-])C=CC4=C3O)C=2O)C=1	360	17	0.47058824	0.8888889	9	3.8429086	9.6710863	3214	57	0	44	75.578171	1.7176857	12	4	0.083333336	0	48	14	6	0.125	34	0	16.089777	11.773502	9.3165865	6.7974348	0	428.35999	32	0	22	0	0	0	4	6	0	0	36	22.568186	13.999271	15.329408	9.5656462	0	0.36708876	6.1699252	180	1.1518893	2.529788	-2.529788	0.10798755	0.14115916	57.853775	64.109032	30.316141	0	20.648346	13.399102	0	24.509808	49.019615	0	0	11.365152	67.862099	15.535081	0.63676482	0.47457173	0.26722357	0.36323515	0.52542824	0.096011579	225.80836	168.29175	94.762329	128.80978	186.3264	34.047447	2.53	-2.53	2.53	-2.53	0.10790514	0.14110672	0.63676482	0.47457173	0.26722357	0.36323515	0.52542824	0.096011579	225.80836	168.29175	94.762329	128.80978	186.3264	34.047447	0.10790514	0.14110672	23.728395	9.5679016	4.5186982	15.958412	6.3452468	2.9671452	3.164377	55.933517	18.270485	10.771069	4	0	0	2	16	11.365152	0	0	0	174.97517	124.97644	27.133842	3.6148	0	19.684727	0	152.64047	0	67.827202	0	176.43184	0	0	11.49464	14.171232	33.57106	152.64047	34.256145	0	176.43184	5.513495	0	156.82001	0.84557056	354.61813	506.59286	3.918	0.19309065	-248.01822	-1712.8717	154.95715	-8.8834496	8.8834496	-3.4907801	108.22438	41.173195	-3.361428	59.760445	0.000195402	-22.732727	-1.7799832	7.8546128	0.37859601	1.2159187	63.121872	0.46219692	-248.52785	-1699.4119	124.50063	-8.8749599	8.8749599	-3.27033	0.010817824	15119.608	5.9410858	0.099211894	-225.11818	-1675.9895	99.6633	-9.0143404	9.0143404	-3.53811	659.81946	364.81268	295.00681	405.13083	254.68866	922.97607	746.36719	69.80587	176.60886	0.55289769	0.44710231	0.61400253	0.38599747	1.3988312	1.1311688	384.93948	1.1486107	0.00000388	5.5202384	1.7093977	0.010869198	372.9375
0	O=C1c2ccc(C#N)cc2[N+]([O-])=C1c1ccc(cc1)C1=[N+]([O-])c2cc(C#N)ccc2C1=O	360	17	0.47058824	0.8888889	9	3.7481594	9.6846056	3050	61	18	42	67.218948	1.6004512	10	4	0.086956523	18	46	4	4	0.086956523	22	2	16.195351	12.773502	9.4124727	7.2974348	0	418.36798	32	0	24	0	0	0	4	4	0	0	36	22.568186	15.413485	15.439091	10.382143	0	0.36708876	6.1699252	180	1.2139564	2.8203089	-2.8203089	0.094248027	0.19474235	24.509808	92.087029	4.4170794	0	13.399102	30.316141	0	98.03923	0	0	35.484978	0	27.133842	33.931049	0.70839185	0.54155082	0.16994652	0.29160815	0.45844918	0.12166163	254.53813	194.5891	61.064888	104.78014	164.72916	43.715244	2.822	-2.8180001	2.822	-2.8180001	0.094259389	0.19481902	0.70839185	0.54155082	0.16994652	0.29160815	0.45844918	0.12166163	254.53813	194.5891	61.064888	104.78014	164.72916	43.715244	0.094259389	0.19481902	23.728395	9.5679016	4.078125	14.901138	5.9093366	2.4892383	2.751745	56.51593	17.40407	11.276357	6	0	0	0	18	96.549866	0	0	0	211.9352	43.715244	0	3.0847681	0	24.98189	0	148.99448	66.837883	0	0	176.43184	0	5.513495	11.22098	55.817604	62.118713	53.672276	52.316944	5.513495	176.43184	16.888718	0	139.22	0.80787343	359.31827	517.86328	3.5120001	0.094704807	-230.26103	-1638.7195	184.19182	-8.62817	8.62817	-2.1491899	104.61514	46.36824	-6.2304392	48.231476	0.029020777	-18.772715	-0.68753332	4.5317187	0.56379449	6.1422143	54.461914	0.76204133	-230.54266	-1626.9109	155.34943	-8.9530401	8.9530401	-2.0323801	0.02703058	12884.068	5.5494161	0.16892898	-208.69447	-1601.9431	139.80946	-8.7300797	8.7300797	-2.13447	665.04303	333.19208	331.85095	506.41235	158.63068	940.26807	935.15601	1.3411223	5.112051	0.50100827	0.4989917	0.76147306	0.23852694	1.4138454	1.4061586	394.95737	1.1218179	0.005049912	5.4095221	1.5207796	0.38441539	372.9375
0	O=[N+]([O-])CC=NNC(=O)N	360	7	0.42857143	0.75	4	2.7247529	6.2517991	151	7	0	16	30.98045	1.9362781	6	5	0.33333334	0	15	3	6	0.40000001	12	0	4.9809794	1.7844571	2.3142295	0.40824831	0	146.106	10	0	3	0	0	0	4	3	0	0	9	7.9831276	1.9915638	4.6258979	0.5	0	0.68007702	4.1699252	38	2.9456832	1.5294242	-1.5294242	0.21817179	0.22925723	4.0280342	21.011301	8.5307722	25.857038	13.192325	0	17.440542	0	0	0	9.4210396	17.442276	33.931049	6.6511192	0.43711609	0.42821035	0.36839631	0.56288391	0.57178968	0.1944876	68.848183	67.44548	58.024445	88.65731	90.060013	30.632868	1.529	-1.53	1.529	-1.53	0.21844342	0.22941177	0.43711609	0.42821035	0.36839631	0.56288391	0.57178968	0.1944876	68.848183	67.44548	58.024445	88.65731	90.060013	30.632868	0.21844342	0.22941177	10	5.7600002	9.1428576	7.2662988	4.0173941	6.164331	2.9191587	16.086758	8.773242	3.035836	2	0	0	2	3	22.987961	0	0	27.163528	44.627045	51.37159	0	-1.0828	50.785416	11.915572	17.214357	69.374588	0	16.663008	0	0	0	23.862217	3.30725	30.947832	16.663008	68.823235	0	32.897186	0	23.269535	17.214357	113.3	0.96209216	157.50549	151.86279	-0.57200003	6.3543358	-97.642944	-385.33292	4.3594198	-10.19459	10.19459	-0.32864001	7.0219173	4.3324404	-8.3222275	-2.6889179	0.003162106	-13.45195	0.19835439	0.15594906	0.72116923	5.0209293	5.6333098	6.124125	-97.9869	-386.07266	7.1385698	-10.37913	10.37913	-0.45673999	1.1413386	1135.8302	2.788192	5.998383	-85.603012	-368.43192	-6.0573001	-9.9715996	9.9715996	-0.3123	320.79547	175.49394	145.30151	153.05609	167.73938	268.33026	222.31133	30.192429	46.018921	0.5470587	0.4529413	0.47711423	0.52288574	0.83645272	0.6930002	156.30632	1.2548019	0.055992085	2.6573489	0.90132582	0.62879908	116.4375
0	O=C1C(=C2Nc3ccccc3C=C2)C(=O)C(=C1C(=O)OC)C(=O)OC	362.5	11	0.45454547	0.83333331	6	3.2213352	9.0230808	1395	45	6	38	60.747105	1.598608	13	6	0.15000001	6	40	7	7	0.175	27	0	13.413591	10.464102	7.2792754	4.7380338	0	339.30298	25	0	18	0	0	0	1	6	0	0	27	18.137465	12.016144	11.989601	6.6329932	0	0.42433795	5.7548876	132	1.7877285	2.2954178	-2.2954178	0.12990426	0.13707724	63.394417	53.393173	13.036092	0	16.917038	29.416998	0	26.718348	49.019615	0	0	0	54.404575	5.0075121	0.66031647	0.43413645	0.19084679	0.33968353	0.56586355	0.14883675	205.56165	135.15005	59.412086	105.74612	176.15771	46.334038	2.2939999	-2.2950001	2.2939999	-2.2950001	0.12990409	0.13725491	0.66031647	0.43413645	0.19084679	0.33968353	0.56586355	0.14883675	205.56165	135.15005	59.412086	105.74612	176.15771	46.334038	0.12990409	0.13725491	19.753086	8.3471403	3.7040815	13.763101	5.7206621	2.5071979	3.1493621	46.260307	22.53569	8.7780457	4	0	0	1	12	54.267685	0	0	5.6825762	175.00198	64.740654	0	1.1738	0	44.8769	117.44864	0	3.185575	83.081207	0	88.215919	17.643185	2.7567475	8.7196703	117.44864	0	0	15.499047	20.767498	88.215919	44.509335	70.767738	98.769997	0.81008619	311.30777	418.84799	1.665	7.0386105	-199.9519	-1332.4515	-138.70322	-8.8810501	8.8810501	-1.37272	73.385635	23.452545	-7.7382479	33.345119	0.047109425	-7.0765667	-0.76870596	2.7263441	1.0911863	14.583226	41.083366	6.7277575	-200.48273	-1321.0011	-150.56412	-8.81042	8.81042	-1.32212	0.034157395	5425.7837	3.9988711	6.5300221	-184.54137	-1309.0201	-155.03304	-8.7355499	8.7355499	-1.41022	564.76886	355.42688	209.342	429.01566	135.7532	815.34924	480.43988	146.0849	334.90939	0.62933159	0.37066844	0.7596305	0.2403695	1.4436866	0.85068405	332.70416	1.1359799	0.015011279	4.0179472	2.2212672	0.49228096	298.6875
0	Ic1ccc(Nc2[nH0]c(N)[nH0][nH0]c2c2ccccc2)cc1	389	11	0.45454547	0.83333331	6	3.1812451	8.4974298	942	30	18	33	53.232456	1.6131047	12	4	0.11428571	18	35	0	4	0.11428571	17	0	13.150606	8.1961527	7.3828845	4.2320509	0	389.19998	21	0	15	0	0	1	5	0	0	0	23	14.656489	9.828063	10.220346	6.1161566	0	0.48250595	5.523562	108	1.5866593	1.4840486	-1.4840486	0.14870177	0.18138841	11.948185	38.388474	43.747154	0	15.681574	0	0	96.009628	61.274521	18.842079	0	5.8194671	6.6511192	0	0.90564436	0.63210696	0.041796803	0.094355658	0.36789307	0.05255885	270.21005	188.59682	12.470587	28.152161	109.76539	15.681574	1.483	-1.483	1.483	-1.483	0.14902225	0.18138908	0.90564436	0.63210696	0.041796803	0.094355658	0.36789307	0.05255885	270.21005	188.59682	12.470587	28.152161	109.76539	15.681574	0.14902225	0.18138908	15.879017	7.5130072	4.260355	12.815786	5.994174	3.3690765	3.658098	45.251514	19.348484	9.0924788	3	0	0	2	12	24.524654	0	0	23.425066	194.51511	40.27124	0	3.7402999	32.897186	68.122292	0	0	0	0	0	166.39062	0	63.76577	9.2917099	0	50.111546	0	0	32.596478	191.68585	0	56.782009	76.720001	0.98705834	298.36221	394.30292	4.4735298	1.1956006	-150.26926	-959.61951	149.2422	-8.6287603	8.6287603	-0.61598003	78.146095	14.95423	-1.2726721	43.742115	0.063483529	-2.2865484	-1.4760648	6.0271573	0.50984156	14.835172	45.014786	2.0992382	-150.15726	-956.43878	114.63596	-8.8654499	8.8654499	-0.82855999	0.27217108	7355.1221	4.3471889	1.9647583	-132.68524	-932.15533	133.4334	-8.5880899	8.5880899	-0.77130997	547.02716	254.77563	292.25153	513.99359	33.033554	377.83224	433.40903	37.47591	55.576775	0.46574584	0.53425413	0.93961257	0.06038741	0.69070107	0.79229891	320.21283	1.3409129	0.067359686	3.0631003	2.2903626	0.79498923	290.25
0	O=C1C2Cc3ccccc3CC2C(=O)C2Cc3ccccc3CC12	392.5	11	0.45454547	0.83333331	6	3.166868	8.8909397	1206	47	20	36	42.990253	1.1941737	12	0	0	22	40	2	0	0	16	0	12.744699	11.928204	7.8723497	7.4641018	0	308.336	24	0	22	0	0	0	0	2	0	0	28	16.258783	14.258784	11.720346	10.565646	0	0.46012789	5.8073549	140	1.388221	1.2726427	-1.2726427	0.15286228	0.22520919	8.8341589	51.184631	0	16.917038	0	0	0	57.853775	98.03923	0	0	0	27.133842	0	0.8956241	0.70405048	0.10437591	0.10437591	0.29594952	0	232.82884	183.02684	27.133842	27.133842	76.935829	0	1.274	-1.274	1.274	-1.274	0.15306123	0.22527473	0.8956241	0.70405048	0.10437591	0.10437591	0.29594952	0	232.82884	183.02684	27.133842	27.133842	76.935829	0	0.15306123	0.22527473	16.193878	6.3106575	2.6441207	10.401061	3.9671836	1.6366369	1.7192883	48.325516	15.034484	9.3097191	2	0	0	0	20	27.133842	0	0	0	207.37025	16.917038	0	4.7684002	0	11.375222	0	0	60.466732	0	0	222.01007	0	0	9.4761	47.724434	0	0	12.7423	10.291858	211.71822	11.375222	0	34.139999	0.72515827	259.96268	425.19818	5.5560002	0.031638585	-157.01556	-1081.3346	30.789829	-9.0421801	9.0421801	-1.22894	79.245056	4.9484901	-0.84404379	67.162773	0.000069	-1.5369884	1.1617314	5.9717374	0.049931023	0.000258488	68.006813	0.022181073	-157.14662	-1073.1161	23.866631	-8.8861704	8.8861704	-1.1455801	0.000620144	4906.582	3.9891231	0.04935585	-146.44109	-1061.2939	20.93552	-9.1277304	9.1277304	-1.22778	536.74548	253.66458	283.08087	488.57617	48.169277	323.16867	360.64505	29.416292	37.476357	0.47259754	0.52740246	0.91025674	0.089743242	0.60208929	0.67191076	293.9982	0.99709481	0.0000000122	4.2625446	1.627098	0.000471138	309.23438
1	O=C(OC(C)C)c1[nH0]cc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC	150	15	0.46666667	0.875	8	3.6404233	9.5225801	2538	48	19	54	80.685722	1.4941801	24	11	0.19298245	21	57	1	11	0.19298245	35	0	17.267923	14.687716	9.8646793	7.0492001	0	404.466	30	0	24	0	0	0	2	4	0	0	33	21.087212	16.551678	14.562881	9.3289356	0	0.37824166	6.044394	158	1.4017409	2.3658953	-2.3658953	0.13223237	0.15989962	63.915142	139.22307	6.6995511	8.6190128	0	0	14.708499	76.468605	61.274521	0	0	5.6825762	13.566921	7.6481595	0.89541095	0.413872	0.067615002	0.10458905	0.586128	0.036974046	356.19989	164.64078	26.897655	41.606155	233.16527	14.708499	2.3629999	-2.3640001	2.3629999	-2.3640001	0.13245873	0.15989847	0.89541095	0.413872	0.067615002	0.10458905	0.586128	0.036974046	356.19989	164.64078	26.897655	41.606155	233.16527	14.708499	0.13245873	0.15989847	23.168043	10.744802	5.5067639	17.048468	7.816854	3.973834	4.4421792	63.651031	34.92297	11.652103	3	0	0	1	19	21.753254	0	0	5.6825762	302.6524	48.273186	0	5.5395002	10.999887	24.530994	45.253956	0	32.990112	35.383869	0	167.79404	0	113.74798	11.60482	45.861992	27.785418	16.78553	20.839975	9.4342031	200.21234	7.7454643	102.0359	73.440002	0.72706401	397.80606	556.30042	5.2415299	3.075774	-221.02821	-1741.6699	-58.431229	-8.6538601	8.6538601	-0.64103001	88.893738	9.4653063	2.6129746	59.504913	0.053702343	-1.9821963	0.57751888	5.6076965	2.9323959	13.6846	56.891937	3.5397861	-221.57497	-1729.7507	-69.379463	-8.62568	8.62568	-0.77438003	0.28013653	9441.8096	4.8315516	3.3758607	-204.3019	-1713.6995	-74.895187	-8.5572004	8.5572004	-0.72245997	710.24182	491.10788	219.13396	663.474	46.767857	1160.4879	518.03265	271.97391	642.45526	0.69146574	0.30853429	0.93415219	0.065847792	1.6339334	0.72937506	442.13721	1.0342332	0.035977282	4.7477798	2.2795253	0.90054357	391.07812
1	O=C(Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C)CCC	119	15	0.46666667	0.875	8	3.6266034	8.853137	1568	31	6	53	77.639687	1.4648998	29	16	0.3018868	6	53	2	16	0.3018868	45	0	14.964487	12.215178	8.4207191	6.0198913	0	337.44	24	0	18	0	0	0	2	4	0	0	24	18.11252	12.991199	11.328607	6.9635625	1	0.41381684	5.5849624	110	2.4301541	3.1896272	-2.1896272	0.10877047	0.17530787	85.855583	64.944244	18.097254	17.077532	23.273705	0	17.238026	101.70906	18.747677	0	0	0	27.133842	10.408187	0.79699147	0.41093597	0.097642347	0.20300853	0.589064	0.10536619	306.43134	157.99876	37.54203	78.053757	226.48634	40.51173	3.1919999	-2.188	3.1919999	-2.188	0.10870928	0.17550275	0.79699147	0.41093597	0.097642347	0.20300853	0.589064	0.10536619	306.43134	157.99876	37.54203	78.053757	226.48634	40.51173	0.10870928	0.17550275	22.041666	11.583767	8.792388	17.932814	9.3344889	7.0363655	6.9747357	56.424995	36.195004	9.4823809	3	0	1	2	14	27.133842	0	5.6825762	11.365152	256.40085	39.069878	13.566921	1.3393	54.395866	28.957146	34.312836	39.365837	27.047791	0	0	52.929554	37.736813	141.30423	9.3414402	47.724434	54.395866	0	18.879622	20.767498	90.666367	50.312233	133.30406	92.239998	0.7029708	384.48511	480.01993	1.7970001	19.117538	-190.55997	-1386.4469	-22.965	-10.97116	10.97116	-3.5134399	68.971672	9.6274519	2.7954049	44.556618	0.065024815	-46.53363	1.2344009	3.2303054	2.1788695	10.257873	41.761211	20.788078	-191.20987	-1367.1182	12.12093	-10.86549	10.86549	-3.9103701	4.695262	7942.3374	4.8514981	19.220909	-176.64874	-1365.6102	-16.784019	-10.85425	10.85425	-3.92785	666.77631	480.33218	186.44411	562.43665	104.33963	1533.2203	407.93973	293.88806	1125.2806	0.72037983	0.2796202	0.84351629	0.15648371	2.2994523	0.61180896	405.48267	0.97306299	0.058399882	5.1934271	1.5630929	1.2550471	346.78125
1	BrC(CC)(CC)C(=O)NC(=O)NC(=O)C	109	8	0.5	1	4	2.8760331	7.5097857	394	20	0	30	53.319145	1.7773049	15	10	0.34482759	0	29	3	10	0.34482759	26	0	10.60292	6.4142137	5.4656734	2.8713202	1	279.134	15	1	9	0	0	0	2	3	0	0	14	12.060478	6.6462646	6.8523898	2.9873457	0	0.54200274	4.8073549	66	4.1757879	1.6124879	-1.6124879	0.2040237	0.17292461	74.197693	0	0	17.238026	25.899061	0	17.440542	17.402626	81.120201	0	0	13.566921	27.407623	0	0.69259006	0.50860828	0.14939345	0.30740991	0.49139169	0.15801647	189.95856	139.49738	40.974545	84.314148	134.77533	43.339603	1.6109999	-1.613	1.6109999	-1.613	0.20422098	0.17296962	0.69259006	0.50860828	0.14939345	0.30740991	0.49139169	0.15801647	189.95856	139.49738	40.974545	84.314148	134.77533	43.339603	0.20422098	0.17296962	15	6.5540166	5.04	13.59848	5.8972144	4.5072031	5.34621	33.497894	21.882105	6.0608802	3	0	0	2	7	40.700764	0	0	11.365152	163.46719	43.339603	0	1.3124	36.0215	15.347524	47.724434	0	0	0	0	0	37.736813	169.79436	5.9595399	71.586647	0	36.0215	0	0	37.736813	15.347524	145.93214	75.269997	0.93400538	274.27271	298.85693	1.872	7.2484069	-133.90414	-740.61755	-113.04941	-10.79255	10.79255	-0.22169	28.047792	7.4082928	-7.5664911	11.371876	0.0090088816	-7.4116831	0.67642975	2.4772093	1.4937353	6.1049762	18.938368	6.7024117	-134.11845	-737.25464	-116.25676	-10.99071	10.99071	-0.49256	1.2666258	2508.8384	2.9979887	6.5961652	-123.94105	-725.48444	-136.07993	-10.41121	10.41121	-0.97790003	452.51263	269.55795	182.9547	345.30203	107.21059	434.25784	295.10593	86.603249	139.15192	0.5956915	0.40430847	0.76307714	0.23692286	0.95965904	0.65214956	262.87311	1.2344234	0.10600242	3.0141795	1.6081171	0.98135698	226.125
1	Clc1cccc(Cl)c1Nc1ccccc1CC(=O)OCC(=O)O	149	12	0.5	1	6	3.3824484	8.7536917	1278	32	12	35	62.505356	1.7858673	12	7	0.19444445	12	36	2	7	0.19444445	22	0	13.356445	8.9556656	7.3710923	4.6320271	1	353.181	23	0	16	2	0	0	1	4	0	0	24	16.819626	10.405413	10.969234	6.357738	-1	0.43892586	5.5849624	112	1.8766664	1.4719565	-2.4719565	0.18132544	0.22145195	15.230323	92.488625	8.6190128	0	0	14.708499	0	38.973251	108.18351	0	0	0	13.703812	29.637598	0.81946546	0.59244704	0.13479127	0.18053453	0.40755293	0.045743261	263.49472	190.49817	43.341408	58.049908	131.04646	14.708499	1.473	-2.4719999	1.473	-2.4719999	0.18126273	0.22127831	0.81946546	0.59244704	0.13479127	0.18053453	0.40755293	0.045743261	263.49472	190.49817	43.341408	58.049908	131.04646	14.708499	0.18126273	0.22127831	19.326389	9.4746094	6.094183	15.871928	7.7070169	4.9214077	5.3184876	44.829517	19.408484	8.8672771	1	2	0	1	14	40.700764	27.133842	0	5.6825762	218.93835	45.319859	0	2.62517	42.683342	27.220222	58.724319	20.926258	3.185575	18.868406	0	130.50351	0	83.810783	8.6536703	101.40766	0	0	3.185575	30.525459	142.3707	30.135731	78.297287	78.459999	0.86796224	321.54462	406.90823	4.1209998	20.905678	-193.01868	-1232.9548	-154.31879	-4.57446	4.57446	1.91041	76.14344	8.4172935	0.098495506	44.124863	0.23708741	-66.578033	0.95943487	4.9351115	6.556284	17.469646	44.026367	22.23609	-191.6922	-1213.1663	-137.31236	-4.44068	4.44068	1.46983	5.1259217	4609.3999	3.6126304	20.797079	-175.71651	-1211.474	-156.2346	-4.5748601	4.5748601	1.93325	546.59741	256.84076	289.75662	461.89743	84.699959	378.32645	716.27838	32.915852	337.9519	0.46989024	0.53010976	0.84504139	0.15495858	0.69214833	1.3104314	329.72556	1.1891615	0.10419116	2.9462717	2.3718581	0.9510169	297
1	[S+2]([O-])([O-])(c1ccc(NC(=O)C)cc1)c1ccc(NC(=O)C)cc1	289	14	0.5	1	7	3.5307801	8.71206	1336	34	12	39	68.130684	1.7469407	16	8	0.2	12	40	2	8	0.2	26	0	13.476541	9.6188021	8.2757273	4.6427345	0	332.38	23	0	16	0	0	0	2	4	0	1	24	17.03517	11.120955	10.78573	6.4206867	0	0.43892586	5.5849624	116	1.8136241	2.3249261	-2.3249261	0.11182623	0.20058705	125.50639	34.123089	0	17.238026	25.899061	8.3692026	0	49.019615	6.5127993	0	0	0	27.133842	32.290306	0.71268135	0.35252765	0.18223105	0.28731865	0.64747238	0.10508762	232.39992	114.95656	59.424149	93.692413	211.13577	34.268265	2.3239999	-2.3239999	2.3239999	-2.3239999	0.11187608	0.20051636	0.71268135	0.35252765	0.18223105	0.28731865	0.64747238	0.10508762	232.39992	114.95656	59.424149	93.692413	211.13577	34.268265	0.11187608	0.20051636	19.326389	8.3927336	5.5	14.583333	6.2456746	4.0500002	3.9601197	47.136688	27.203312	8.8665953	4	0	0	2	12	59.150364	0	0	11.365152	193.65405	45.810963	0	2.4361999	0	94.710754	54.603699	0	0	3.1014678	0	141.14548	0	72.165527	8.6943197	95.896118	0	3.1014678	0	41.534996	141.14548	10.517568	73.531296	92.339996	0.79979259	326.09232	415.58273	1.34	9.1767483	-180.29807	-1180.3815	-85.682404	-9.2571201	9.2571201	-0.58003002	36.321911	10.077945	-14.709053	29.052691	0.0067790877	-21.24732	0.75071669	2.9532173	0.28413001	-6.5194378	43.761745	10.273287	-181.98808	-1166.6012	48.415001	-9.42173	9.42173	-1.04809	2.3278067	6071.4043	4.2739272	9.0508938	-165.93797	-1144.9321	-92.30336	-9.1458902	9.1458902	-0.53996998	576.79437	396.52591	180.26848	431.77548	145.01891	921.52618	418.94394	216.25742	502.58224	0.68746489	0.31253508	0.74857783	0.2514222	1.5976685	0.72633153	341.96481	1.0988336	0.084823385	4.3283329	1.7588542	1.2606033	302.48438
1	[S+2]([O-])([O-])(c1ccc(N)cc1)c1ccc(NCC(=O)O)cc1	194	13	0.46153846	0.85714287	7	3.4115489	8.4497566	1026	31	12	34	61.565052	1.8107368	13	6	0.17142858	12	35	1	6	0.17142858	22	0	11.760997	7.8259091	7.5215096	3.9962878	0	305.33398	21	0	14	0	0	0	2	4	0	1	22	15.457819	9.2507124	9.8918839	5.6742344	-1	0.46827638	5.4594316	106	1.8053554	1.8304633	-2.8304634	0.14201696	0.19378021	84.141815	48.831589	25.857038	0	0	8.3692026	0	49.019615	6.5127993	0	0	0	0.13689101	65.801483	0.74258679	0.42079401	0.22842096	0.25741318	0.57920599	0.028992239	214.36285	121.47079	65.938377	74.307579	167.19965	8.3692026	1.8329999	-2.829	1.8329999	-2.829	0.14184397	0.19370802	0.74258679	0.42079401	0.22842096	0.25741318	0.57920599	0.028992239	214.36285	121.47079	65.938377	74.307579	167.19965	8.3692026	0.14184397	0.19370802	17.355371	7.5130072	4.7333822	14.098988	6.0355892	3.7700672	4.052176	41.61631	22.603691	7.9244061	2	2	0	2	11	59.150364	27.133842	0	23.425066	155.13667	34.620399	0	0.26339999	75.580528	67.646446	30.741484	18.439579	0	3.1014678	0	141.14548	0	5.513495	7.6244898	114.71725	0	3.1014678	0	23.524246	174.04266	19.903585	6.8792672	112.32	0.82957792	288.67044	368.05945	1.359	23.194065	-167.49391	-1024.7006	-135.21786	-5.3466902	5.3466902	1.83008	44.660709	15.508789	-13.723483	24.887938	0.010467195	-62.754936	-0.095476434	2.7471049	1.5880572	1.6018847	38.61142	24.349726	-169.12003	-1013.7859	12.12501	-5.06146	5.06146	1.2861201	6.069839	5179.4688	4.1186514	23.437262	-153.72432	-993.48499	-129.7623	-5.2985201	5.2985201	1.77766	522.85992	313.46631	209.39365	379.1442	143.71574	574.58374	592.37463	104.07265	17.790897	0.59952247	0.4004775	0.72513527	0.2748647	1.0989248	1.1329509	302.20624	1.1730222	0.11953635	3.7971065	1.4210359	1.3128127	260.29688
1	O=C(NC(CCC(=O)N)C(=O)O)C	197	7	0.42857143	0.75	4	2.7220681	7.0928388	274	13	0	24	42.333866	1.7639111	11	8	0.34782609	0	23	3	8	0.34782609	20	0	7.2019072	4.4915638	3.6943238	2.0504768	0	187.175	13	0	7	0	0	0	2	4	0	0	12	10.430721	4.7236147	5.930428	2.2271802	-1	0.5894835	4.5849624	54	3.8288329	1.3794312	-2.3794312	0.15839685	0.23017672	57.306694	22.119846	0	25.857038	25.899061	0	0	8.701313	0	0	0	0	27.133842	33.921852	0.56725931	0.34715402	0.30385092	0.43274066	0.65284598	0.12888975	113.98489	69.757004	61.055695	86.954758	131.18263	25.899061	1.376	-2.3800001	1.376	-2.3800001	0.15843023	0.2302521	0.56725931	0.34715402	0.30385092	0.43274066	0.65284598	0.12888975	113.98489	69.757004	61.055695	86.954758	131.18263	25.899061	0.15843023	0.2302521	13	6.4533334	7.1005917	9.4551706	4.5554299	4.8857784	3.3132591	25.062723	15.857277	4.4499536	2	2	0	2	4	54.267685	27.133842	0	23.425066	67.724991	40.607563	0	-2.4935	93.591278	11.981575	75.568619	0	0	0	0	0	37.736813	33.326015	4.1040101	114.26999	0	18.01075	3.9819686	32.897186	37.736813	11.981575	33.326015	112.32	0.83737862	200.93965	223.52493	-1.409	6.0152001	-119.0963	-579.72028	-214.24313	-4.8726602	4.8726602	4.4046998	10.648424	4.309258	-10.235817	1.8261671	0.037396695	-59.419178	0.020762749	1.7882756	1.4515157	2.6665645	12.061984	7.178421	-119.52186	-573.13684	-191.61153	-4.7491798	4.7491798	4.06143	2.1075275	1565.8807	2.8923805	6.540894	-108.46198	-564.34161	-215.14162	-4.8945198	4.8945198	4.0760102	383.86887	249.29805	134.57083	226.10983	157.75905	343.03412	320.27856	114.72722	22.755543	0.6494354	0.35056457	0.58902884	0.41097116	0.89362317	0.83434367	208.52138	1.0847777	0.073277801	2.7584014	1.290146	0.74669576	172.54688
1	Clc1ccc(cc1)C(=O)[nH0]1c2ccc(OC)cc2c(CC(=O)OCC(=O)O)c1C	150	14	0.5	1	7	3.5113735	9.444067	2238	47	15	46	76.848541	1.6706204	17	10	0.20833333	16	48	3	10	0.20833333	29	0	16.486261	12.455666	9.0294962	5.8700614	1	414.82098	29	0	21	1	0	0	1	6	0	0	31	21.129028	14.137464	13.811769	7.9014149	-1	0.3796615	5.9541965	150	1.7197542	1.947428	-2.947428	0.13706736	0.18572789	61.960964	104.70381	0	0	0	27.65803	0	106.74055	29.581947	0	0	0	27.133842	32.141354	0.77704883	0.50163478	0.15201867	0.22295116	0.49836519	0.070932485	302.98727	195.59769	59.275196	86.933228	194.3228	27.65803	1.949	-2.9489999	1.949	-2.9489999	0.13699333	0.1854866	0.77704883	0.50163478	0.15201867	0.22295116	0.49836519	0.070932485	302.98727	195.59769	59.275196	86.933228	194.3228	27.65803	0.13699333	0.1854866	23.658689	10.543388	5.6266351	18.068514	7.9692998	4.2205806	4.9652896	56.387482	28.64852	10.780256	2	2	0	0	16	54.267685	27.133842	0	0	254.32062	69.231667	0	2.1620901	53.683231	16.367348	58.724319	20.926258	32.990112	54.252274	0	131.72	0	77.718086	10.44175	125.26988	12.898981	0	14.371325	8.2177076	142.3707	35.394516	107.85853	97.660004	0.81858069	389.9205	506.75638	4.263	23.270052	-235.28986	-1706.027	-188.45847	-4.6009202	4.6009202	1.08373	75.45108	12.820617	-2.7013929	46.85849	0.17303537	-61.358212	0.7002486	5.7723622	1.246954	9.1263294	49.559883	24.977293	-235.0341	-1687.1924	-196.8121	-4.51369	4.51369	0.74331999	5.5685239	8523.4805	4.5329208	23.998436	-216.46803	-1672.6947	-213.71255	-4.5563698	4.5563698	0.99181002	652.16925	353.22745	298.9418	522.67157	129.49773	688.44031	881.57941	54.285648	193.13908	0.5416193	0.4583807	0.80143541	0.1985646	1.055616	1.3517647	405.64871	1.1289086	0.095492423	3.3441594	2.8943069	1.033407	367.45312
1	O=C(Nc1ccc(O)cc1)C	169	7	0.42857143	0.75	4	2.5872664	6.5690522	166	11	6	20	31.909237	1.5954618	9	4	0.2	6	20	1	4	0.2	13	0	6.1648631	4.809401	3.2490981	2.3213673	0	151.16499	11	0	8	0	0	0	1	2	0	0	11	8.2675848	5.5604777	5.1815405	3.2103434	0	0.68403846	4.4594316	50	2.2054572	1.091136	-1.091136	0.20358108	0.32977641	38.243385	25.520063	0	8.6190128	23.273705	0	0	49.019615	0	0	0	0	13.566921	7.9044313	0.73069018	0.42426834	0.12923095	0.26930982	0.57573169	0.14007887	121.40208	70.490967	21.471352	44.745056	95.656166	23.273705	1.09	-1.091	1.09	-1.091	0.20366973	0.32997251	0.73069018	0.42426834	0.12923095	0.26930982	0.57573169	0.14007887	121.40208	70.490967	21.471352	44.745056	95.656166	23.273705	0.20366973	0.32997251	9.090909	4.1326532	3.2653062	6.1692924	2.6813617	2.0340402	1.5038276	22.785137	11.456863	4.2307181	2	0	0	2	5	13.566921	0	0	5.6825762	92.642426	28.107601	13.566921	1.3506	25.385227	23.269535	23.862217	0	0	0	0	70.572739	0	41.326191	4.2410498	23.862217	25.385227	0	5.2434282	20.767498	70.572739	5.2587838	33.326015	49.330002	0.74203622	166.14714	203.71646	0.889	2.6166017	-86.551743	-398.3653	-58.855968	-8.4630499	8.4630499	0.25066	24.279854	3.9950871	-3.849879	16.791529	0.00039550063	-3.7683835	0.3521834	1.4396782	0.093488127	1.7009809	20.641407	2.110038	-86.805504	-396.23889	-60.892078	-8.3782196	8.3782196	0.10515	0.46479875	1062.3247	2.650959	2.2721612	-79.627228	-388.06213	-63.93169	-8.4389296	8.4389296	0.15125	343.35291	224.13673	119.21618	252.41054	90.942375	244.30905	130.06485	104.92056	114.24419	0.65278822	0.34721178	0.73513442	0.26486561	0.71153915	0.37880805	174.12163	0.99532509	0.010716599	2.7289007	1.2736226	0.28249857	151.875
1	O=C(Nc1ccc(OC(=O)c2ccccc2O)cc1)C	187	12	0.5	1	6	3.3765979	8.3080158	920	27	12	32	50.37709	1.5742841	12	6	0.18181819	12	33	2	6	0.18181819	19	0	10.751796	8.6188021	5.9193382	4.3987174	0	270.26401	20	0	15	0	0	0	1	4	0	0	21	14.53517	10.120955	9.5585508	6.1935067	-1	0.48464775	5.3923173	98	1.7227411	1.466285	-2.466285	0.20309547	0.33595666	40.451927	42.581608	0	8.6190128	12.949531	14.708499	0	61.274521	36.764713	8.458519	0	0	29.637598	13.703812	0.73620838	0.55671299	0.16103084	0.26379159	0.44328699	0.10276075	198.1503	149.83916	43.341408	70.999443	119.31058	27.65803	1.466	-2.467	1.466	-2.467	0.20327422	0.33603567	0.73620838	0.55671299	0.16103084	0.26379159	0.44328699	0.10276075	198.1503	149.83916	43.341408	70.999443	119.31058	27.65803	0.20327422	0.33603567	16.371881	7.8520408	5.0578513	11.13446	5.221046	3.3078074	2.9066765	38.709515	18.568483	7.3985543	2	1	0	1	10	40.700764	13.566921	0	5.6825762	158.08495	53.778378	0	3.0079999	10.999887	31.014997	66.545563	0	27.047791	0	0	141.14548	0	41.326191	7.22787	90.407776	10.999887	0	8.4290028	20.767498	141.14548	13.004248	33.326015	78.459999	0.77093351	269.14975	350.5672	2.6029999	14.659553	-155.0237	-916.00812	-130.09544	-3.6612501	3.6612501	2.6396999	72.65683	13.310829	-0.45195895	41.20187	0.27250236	-63.689842	-0.2032509	4.322309	0.7349624	13.752566	41.653828	15.367685	-155.41039	-909.76807	-136.8127	-3.40768	3.40768	2.4347899	3.7733271	4347.4541	4.0107298	15.032431	-143.1028	-895.42853	-143.56242	-3.5523	3.5523	2.49596	509.10526	275.93088	233.17439	403.69003	105.41525	404.51465	575.24121	42.756474	170.72658	0.54199177	0.45800823	0.7929402	0.20705982	0.79455996	1.1299063	286.49783	1.0694921	0.0155618	4.3491516	1.3227826	0.54254335	252.70312
1	S(CC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1)C(=O)C	89	15	0.46666667	0.875	8	3.7207479	9.2071981	2202	33	12	50	77.912216	1.5582443	23	13	0.25490198	12	51	3	13	0.25490198	36	0	16.037018	12.67928	9.6743221	6.4871993	1	385.48398	27	0	21	0	0	0	1	4	0	1	28	19.484917	14.363597	13.041714	8.584918	0	0.39086518	5.8073549	126	1.7049856	2.2474098	-2.2474098	0.1254178	0.15415563	63.548141	74.666695	13.192325	19.053595	12.949531	14.708499	0	13.118393	142.30966	0	0	0	40.700764	2.6406472	0.82110977	0.50081974	0.10920306	0.17889026	0.49918029	0.069687203	325.88879	198.76945	43.341408	70.999443	198.11879	27.65803	2.2490001	-2.2490001	2.2490001	-2.2490001	0.12538905	0.15384616	0.82110977	0.50081974	0.10920306	0.17889026	0.49918029	0.069687203	325.88879	198.76945	43.341408	70.999443	198.11879	27.65803	0.12538905	0.15384616	23.280613	13.265306	9.8461542	18.074429	10.191748	7.5062108	6.8225927	59.504238	32.87376	10.984765	3	0	0	1	19	40.700764	0	0	5.6825762	289.83066	40.596367	0	3.02297	18.01075	17.057018	82.58654	35.673141	10.781946	18.868406	0	176.43184	0	86.471817	10.62287	82.58654	0	22.421547	6.37115	0	216.2265	52.73016	65.545555	72.470001	0.7462315	396.88824	516.57428	3.326	2.9023235	-203.30704	-1455.8237	-113.06754	-9.3666697	9.3666697	0.049490001	55.981243	3.6930771	-3.1125755	42.696709	0.056115989	-1.6782784	0.18894903	4.3338451	0.47943494	5.0125484	45.809284	2.6048036	-205.31517	-1446.2336	-105.83283	-9.5228596	9.5228596	-0.03559	0.485479	10315.429	5.172976	2.2899671	-189.29472	-1429.2352	-106.23162	-9.5571003	9.5571003	-0.25694999	720.88715	434.30249	286.58463	625.79163	95.095512	976.74634	644.52881	147.71788	332.2175	0.60245562	0.39754438	0.86808544	0.13191457	1.3549227	0.8940773	428.50845	1.0175277	0.045913041	4.9368081	2.3536575	1.0578262	378.84375
1	O=C(NC(=O)C)NC(=O)C(CC)c1ccccc1	100	10	0.5	1	5	3.1186457	8.040061	655	23	6	34	54.113132	1.5915627	16	9	0.2647059	6	34	3	9	0.2647059	25	0	10.395953	8.1712084	5.7157612	4.1033888	0	248.282	18	0	13	0	0	0	2	3	0	0	18	13.543606	9.1293917	8.5409126	5.1758685	0	0.50325835	5.1699252	82	2.4344118	1.7892315	-1.7892315	0.18385907	0.15584292	57.13615	21.326929	0	17.238026	25.899061	0	17.440542	10.909853	80.022194	0	0	13.566921	27.407623	0	0.68881714	0.48683485	0.15122698	0.31118283	0.51316512	0.15995584	186.63316	131.9066	40.974545	84.314148	139.04071	43.339603	1.788	-1.788	1.788	-1.788	0.18400447	0.15604027	0.68881714	0.48683485	0.15122698	0.31118283	0.51316512	0.15995584	186.63316	131.9066	40.974545	84.314148	139.04071	43.339603	0.18400447	0.15604027	16.055555	8.2268429	5.6804733	11.067649	5.534399	3.752687	3.4029329	38.15469	21.685312	6.9171619	3	0	0	2	10	40.700764	0	0	11.365152	158.08495	43.339603	0	1.5525	36.0215	15.347524	47.724434	0	3.185575	0	4.4107962	88.215919	18.868406	90.514244	6.68294	71.586647	0	36.0215	7.5963712	0	107.08433	15.347524	66.652031	75.269997	0.73896772	270.9473	335.98489	1.7029999	8.5063591	-141.36183	-863.71149	-87.085823	-9.8654203	9.8654203	-0.03087	33.318424	3.723048	-7.6988182	18.277351	0.13112481	-9.2522717	-0.24854803	3.4243	1.3199325	8.0111485	25.97617	8.0385723	-141.7903	-855.43646	-91.561577	-9.7299404	9.7299404	-0.21878999	1.4154671	2845.7493	3.3855226	8.0430298	-129.78542	-842.53278	-102.90094	-9.9698496	9.9698496	-0.16364001	501.99826	323.02985	178.96841	390.76358	111.23466	577.57733	319.99551	144.06143	257.58185	0.64348799	0.35651201	0.77841622	0.22158377	1.1505564	0.63744348	287.15536	1.0060176	0.14619227	2.9940166	2.0201983	1.1447651	246.79688
1	O=C(Oc1ccccc1C(=O)O)C	142.39999	6	0.5	1	3	2.5192552	7.1098199	246	16	6	20	30.257753	1.5128876	7	4	0.2	6	20	2	4	0.2	12	0	6.9423943	5.309401	3.597971	2.5773504	1	179.151	13	0	9	0	0	0	0	4	0	0	13	9.8449354	6.1378284	6.1090608	3.5605135	-1	0.6193822	4.7004399	60	2.49418	0.83235449	-1.8323545	0.31718862	0.29718471	33.752377	40.228561	0	0	0	14.708499	0	12.254904	36.764713	0	0	0	16.070677	27.133842	0.67988575	0.50976902	0.23881303	0.32011428	0.49023098	0.08130125	123.00056	92.224136	43.204517	57.913017	88.689438	14.708499	0.83200002	-1.832	0.83200002	-1.832	0.31730768	0.29748908	0.67988575	0.50976902	0.23881303	0.32011428	0.49023098	0.08130125	123.00056	92.224136	43.204517	57.913017	88.689438	14.708499	0.31730768	0.29748908	11.076923	5.0242214	3.3240998	7.7547617	3.4007666	2.1859078	2.0286257	23.715551	12.442449	4.5561743	1	2	0	0	6	40.700764	27.133842	0	0	94.850967	40.379272	0	-0.024599999	53.683231	9.2094727	23.862217	0	27.047791	0	0	70.572739	0	38.569443	4.2081499	90.407776	10.999887	0	8.4290028	0	70.572739	9.2094727	33.326015	66.43	0.81689894	180.91357	219.3062	1.635	8.9219217	-109.7726	-528.34076	-162.99106	-4.87819	4.87819	3.6993301	36.332901	5.6272006	-0.17029712	22.637915	0.14787652	-65.30217	-0.046380151	2.8690796	0.61010462	5.0972095	22.808212	9.1120024	-110.11346	-522.57446	-163.93571	-4.54561	4.54561	3.44801	2.4906666	1062.47	2.4352789	9.2540016	-101.91341	-515.59241	-170.51759	-4.651	4.651	3.6013401	349.66525	195.08504	154.58022	257.31488	92.350365	162.31075	283.19095	40.504826	120.8802	0.55791944	0.44208056	0.7358892	0.2641108	0.46418896	0.80989158	188.37738	1.1415436	0.04770894	2.4062049	1.5145638	0.52557236	156.9375
1	O=C1NC(N)=Nc2[nH0](c[nH0]c21)COCCO	255	9	0.44444445	0.80000001	5	2.9565868	7.6789293	453	22	5	28	51.221859	1.8293521	12	6	0.20689656	5	29	2	6	0.20689656	22	0	8.4341583	4.6986704	4.6662164	1	0	226.216	16	0	8	0	0	0	5	3	0	0	17	11.543606	5.1378284	7.7195454	1.1666666	1	0.56510133	5.0874629	80	1.8808812	3.1605799	-2.1605799	0.11357478	0.18145359	0	55.494904	4.2653861	57.917259	45.452312	15.681574	12.949531	0	0	0	19.249496	0.13689101	0.13689101	16.922417	0.60001338	0.15970479	0.075353622	0.39998665	0.8402952	0.32463303	136.92705	36.445694	17.196198	91.279617	191.76097	74.08342	3.1630001	-2.1600001	3.1630001	-2.1600001	0.11349984	0.18148148	0.60001338	0.15970479	0.075353622	0.39998665	0.8402952	0.32463303	136.92705	36.445694	17.196198	91.279617	191.76097	74.08342	0.11349984	0.18148148	12.456747	5.5576558	2.8311112	8.8106642	3.8308983	1.913875	2.1095474	29.987516	19.952484	5.4023471	4	0	3	1	4	21.753254	0	29.107641	29.107641	95.456955	46.521217	13.566921	-3.1138999	93.078697	25.842499	10.999887	41.852516	26.618963	0	0	16.78553	0	22.825352	5.27531	51.647633	44.069847	18.01075	2.7567475	35.225109	37.282959	49.010395	0	116.37	0.84520096	228.20667	267.64758	-1.122	12.064277	-137.77539	-756.92377	117.16073	-13.11346	13.11346	-4.99505	23.291338	7.2451854	0.41391045	12.053145	0.00099436671	-45.503464	0.10542151	0.83436829	2.3403656	3.052223	11.639235	11.657514	-138.25786	-756.02472	84.181023	-13.1396	13.1396	-4.9518199	1.3287803	2527.7471	3.3427596	12.029431	-122.19179	-734.44391	83.976082	-13.22279	13.22279	-5.26477	434.68188	334.91934	99.762558	225.77412	208.90778	1059.3499	215.48714	235.15677	843.86273	0.77049297	0.22950706	0.51940078	0.48059922	2.4370692	0.49573523	238.07646	1.16064	0.06482061	3.1258779	1.5838262	0.79584509	194.90625
1	O=C1C=C(OC1(C)c1ccccc1)C(=O)O	176	8	0.5	1	4	2.7423565	7.7154288	412	25	6	25	36.547531	1.4619012	9	3	0.11538462	6	26	3	3	0.11538462	17	0	8.5970945	6.9641018	4.7586546	3.7380338	0	217.2	16	0	12	0	0	0	0	4	0	0	17	11.759149	8.052042	7.5375295	5.0436769	-1	0.56510133	5.0874629	84	2.0687943	1.0256319	-2.0256319	0.18997052	0.26785809	25.051062	40.300816	8.458519	8.458519	0	0	0	20.956217	61.274521	0	0	0	13.566921	29.637598	0.7919901	0.60391301	0.20800987	0.20800987	0.39608696	0	164.49965	125.43526	43.204517	43.204517	82.268913	0	1.029	-2.0250001	1.029	-2.0250001	0.18950437	0.26814815	0.7919901	0.60391301	0.20800987	0.20800987	0.39608696	0	164.49965	125.43526	43.204517	43.204517	82.268913	0	0.18950437	0.26814815	12.456747	4.704	2.3397613	8.8688946	3.2656031	1.5936296	1.8101431	30.329138	14.628863	5.6730037	1	2	0	0	9	40.700764	27.133842	0	0	126.46796	34.129295	0	0.44639999	42.683342	7.151619	58.724319	0	3.185575	5.2434282	0	105.85911	0	33.326015	5.3092999	101.40766	0	0	8.4290028	0	105.85911	7.151619	33.326015	66.43	0.7961995	207.70418	272.79593	2.1140001	13.240384	-127.58508	-695.86182	-134.77448	-5.58143	5.58143	2.74492	40.51527	7.5333524	2.7728713	24.485069	0.0029983439	-64.84024	0.32727557	3.2817955	0.24105793	4.8847818	21.712198	13.982247	-127.92854	-691.20599	-135.6604	-5.0135798	5.0135798	2.4412999	3.6831436	1780.5092	2.8631375	13.949718	-118.63533	-680.74194	-148.17896	-5.16079	5.16079	2.55638	408.94925	209.43935	199.5099	307.91147	101.03778	215.51308	404.00757	9.9294329	188.49448	0.51214015	0.48785982	0.7529332	0.2470668	0.52699226	0.98791611	226.05469	1.1071923	0.19475515	2.4228499	1.531497	1.0692296	196.17188
1	O=C(O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C	228	15	0.46666667	0.875	8	3.6800525	8.8330154	1626	34	6	49	62.030823	1.2659352	25	12	0.24489796	6	49	5	16	0.32653061	38	0	15.266197	14.041451	7.8300219	6.809401	0	325.42798	24	0	21	0	0	0	0	3	0	0	24	18.275656	15.568549	11.256126	8.9860706	-1	0.41381684	5.5849624	112	2.2999709	1.2009969	-2.2009969	0.065978207	0.24771908	88.978447	65.820877	0	0	0	0	0	129.29089	63.483059	0	0	0	0	29.637598	0.92142963	0.58962125	0.078570366	0.078570366	0.41037875	0	347.57327	222.41154	29.637598	29.637598	154.79933	0	1.205	-2.2019999	1.205	-2.2019999	0.06556017	0.24750227	0.92142963	0.58962125	0.078570366	0.078570366	0.41037875	0	347.57327	222.41154	29.637598	29.637598	154.79933	0	0.06556017	0.24750227	22.041666	10.871094	7.4243975	16.560972	8.0586691	5.4504366	5.5608077	56.035824	31.162174	9.8359661	0	2	0	0	19	27.133842	27.133842	0	0	306.61139	25.670774	0	3.83236	53.683231	1.4640081	23.862217	0	12.7423	41.755016	0	105.85911	17.643185	171.8735	9.79	66.545563	10.999887	0	24.356878	0	105.85911	19.107193	202.01395	49.360001	0.66731095	377.21088	487.67068	5.2470002	28.773554	-173.20593	-1274.983	-93.25106	-4.8639202	4.8639202	2.1516099	85.680054	19.646868	-3.0909743	47.382805	0.09672083	-68.35675	1.1733288	5.709085	1.5787057	11.671244	50.473778	29.06823	-173.67891	-1256.4005	-81.092873	-4.6152902	4.6152902	1.6795599	7.1778812	6325.1792	4.4086838	28.209515	-162.83188	-1262.0659	-102.96537	-4.7752099	4.7752099	2.07003	606.40033	375.22955	231.17078	537.12701	69.273323	452.15161	509.03806	144.05878	56.88644	0.61878192	0.38121811	0.88576305	0.11423695	0.74563217	0.83944225	394.50995	0.92050701	0.11665482	3.7109301	1.8995534	1.2674596	353.53125
1	[S+]([O-])(CC(=O)NO)C(c1ccccc1)c1ccccc1	159	9	0.44444445	0.80000001	5	2.9850442	8.3831463	797	28	12	34	56.312523	1.6562506	14	6	0.17142858	12	35	1	6	0.17142858	22	0	11.507449	8.5579596	7.4836512	4.7522707	0	288.34698	20	0	15	0	0	0	1	3	0	1	21	14.372033	10.087576	9.7195454	6.7079082	-1	0.48464775	5.3923173	96	2.015867	1.6850362	-2.6850362	0.15458065	0.28321674	4.4170794	55.45002	8.6190128	11.308386	0	12.949531	0	13.136708	122.54904	0	0	0	13.566921	38.313362	0.76872104	0.66913772	0.18508178	0.23127894	0.33086228	0.046197169	215.48024	187.56602	51.880283	64.829811	92.744026	12.949531	1.684	-2.6860001	1.684	-2.6860001	0.1543943	0.28294861	0.76872104	0.66913772	0.18508178	0.23127894	0.33086228	0.046197169	215.48024	187.56602	51.880283	64.829811	92.744026	12.949531	0.1543943	0.28294861	16.371881	8.4444447	4.7647057	12.782451	6.500587	3.6301091	4.1546717	42.141102	20.938898	8.0396786	2	1	0	1	14	46.540707	16.965525	0	10.885262	184.47118	26.086239	0	2.2342	14.472698	29.344627	43.411621	60.039234	6.37115	0	0	176.43184	2.7759552	0	7.93571	47.948059	0	57.278366	9.1471052	0	176.43184	22.492348	19.549404	88.440002	0.78284222	280.31006	368.33347	1.854	20.195459	-150.63394	-961.6803	-26.88578	-2.5537701	2.5537701	2.3551099	53.887066	4.2678518	4.1151524	40.811062	0.060192801	-74.910515	0.55379689	4.4078884	0.61747396	3.7862735	36.695908	22.109392	-152.36269	-955.13831	25.86648	-2.2214301	2.2214301	1.90781	5.9962153	3400.7029	3.4342084	21.137703	-139.62312	-934.94617	-20.93845	-2.42015	2.42015	2.0664699	509.39127	245.31276	264.07849	382.10779	127.28346	413.10669	709.31488	18.765738	296.20816	0.48158023	0.51841974	0.75012636	0.24987367	0.81098109	1.3924755	306.31915	1.0712997	0.21781822	2.7862084	2.025192	1.3003513	269.15625
1	S1c2ccccc2N(c2ccccc12)C(=O)CN(C)C	144	8	0.5	1	4	2.8479123	8.3907309	733	33	12	37	57.262905	1.5476462	17	5	0.12820514	12	39	1	5	0.12820514	26	0	12.406116	9.8259087	7.4614968	4.0082541	0	285.39099	20	0	16	0	0	0	2	1	0	1	22	14.112519	11.250712	9.6647034	5.7079082	1	0.49991596	5.4594316	106	1.8018178	2.3657832	-1.3657832	0.14724535	0.24482182	8.3692026	119.59189	8.5307722	13.192325	0	12.949531	8.6190128	49.019615	68.780235	0	0	0	13.566921	0	0.88389558	0.43409884	0.044831615	0.11610443	0.56590116	0.07127282	267.48404	131.36678	13.566921	35.135464	171.25273	21.568544	2.369	-1.367	2.369	-1.367	0.14689742	0.24433064	0.88389558	0.43409884	0.044831615	0.11610443	0.56590116	0.07127282	267.48404	131.36678	13.566921	35.135464	171.25273	21.568544	0.14689742	0.24433064	14.917356	6.405827	3.1224489	11.646819	4.9312463	2.3789151	2.8716669	45.39748	25.122519	8.3814039	1	0	1	0	14	13.566921	0	0	0	242.69621	26.348633	0	1.7323999	6.2486277	5.2587838	23.862217	18.439579	0	68.895844	0	141.14548	0	37.733036	8.1831703	26.98653	0	6.2257819	0	5.513495	141.14548	23.698362	98.013916	24.75	0.73005646	302.61951	390.91632	2.8540001	13.855053	-138.89575	-982.25323	199.61324	-10.6083	10.6083	-4.0504198	104.86372	7.3084221	16.386656	66.373238	0.42268962	-48.538715	1.9598258	6.8138666	0.51791525	21.985682	49.98658	14.523325	-140.61699	-978.14429	206.479	-11.22011	11.22011	-4.3399	3.6686208	2911.3306	3.1939318	14.045553	-128.09395	-957.47601	190.51562	-11.11433	11.11433	-4.4223199	509.12659	330.02158	179.10503	480.76813	28.358469	781.82111	244.83658	150.91653	536.9845	0.64821118	0.35178879	0.94429976	0.055700231	1.5356123	0.48089528	300.72119	0.98469049	0.1554828	2.7723618	2.2494981	1.0931785	289.82812
1	S(CCC)c1ccc2[nH]c([nH0]c2c1)NC(=O)OC	208	12	0.5	1	6	3.2552075	8.0022039	676	23	9	33	58.087208	1.7602185	15	8	0.23529412	10	34	1	8	0.23529412	23	0	11.13472	7.6462646	6.6872487	2.9451406	0	265.33701	18	0	12	0	0	0	3	2	0	1	19	12.957819	8.4222851	8.723877	3.6734333	0	0.52150291	5.2479277	88	1.7705112	1.6878005	-1.6878005	0.21742967	0.19186671	59.039959	38.991417	0	17.238026	15.681574	0	19.199511	56.143398	18.747677	19.760618	0	19.249496	0.13689101	2.6406472	0.78672457	0.43727869	0.082551062	0.21327545	0.56272131	0.13072439	209.9211	116.67873	22.027035	56.908119	150.1505	34.881084	1.689	-1.688	1.689	-1.688	0.21728833	0.19194312	0.78672457	0.43727869	0.082551062	0.21327545	0.56272131	0.13072439	209.9211	116.67873	22.027035	56.908119	150.1505	34.881084	0.21728833	0.19194312	14.409972	6.9632001	3.9958377	11.574407	5.5153852	3.1323819	3.5465174	38.925896	24.192104	7.2945175	3	0	0	3	9	13.566921	0	0	5.6825762	170.03064	50.783943	11.365152	3.0153	0	42.112919	27.785418	17.233564	0	36.934601	0	57.217827	18.868406	91.306862	7.3137398	34.862103	16.78553	18.336264	0	24.198118	71.797958	24.550201	100.92942	67.010002	0.78548968	266.82922	337.79819	2.816	3.3254962	-138.69356	-819.08746	-20.92667	-8.0962496	8.0962496	-0.19148	20.439455	5.1799059	-10.293262	14.595397	0.0040657581	-2.2441766	-0.28852725	1.7754942	0.55715358	-0.82687986	24.888659	3.7049475	-140.57507	-818.30878	-49.26606	-8.7125597	8.7125597	-0.24342	0.19311942	4480.8667	4.1094346	3.9126096	-126.3334	-797.61633	-44.43882	-8.4910603	8.4910603	-0.37053001	514.97754	353.4476	161.52992	432.53546	82.442062	596.97302	272.66251	191.91769	324.31052	0.68633598	0.31366402	0.83991134	0.16008866	1.1592215	0.52946484	286.82974	1.0714599	0.022628816	4.5176539	1.4305917	0.6795851	247.64062
1	S=C1NC(CC(C)C)C(=O)N1CC=C	210	8	0.5	1	4	2.7336998	7.3105321	308	18	0	30	47.987438	1.5995812	16	6	0.2	0	30	3	7	0.23333333	27	0	9.4335775	6.8533711	5.1949821	3.0763688	0	212.317	14	0	10	0	0	0	2	1	0	1	14	10.715178	7.4307213	6.5577493	3.5116372	0	0.59167278	4.8073549	66	2.5116725	1.2199481	-1.2199481	0.20119411	0.25243407	64.747421	28.738277	40.003525	0	12.949531	0	0	8.701313	49.750259	22.301268	0	0	13.703812	0	0.88935721	0.3921065	0.056886978	0.1106428	0.60789353	0.053755824	214.24207	94.45665	13.703812	26.653343	146.43875	12.949531	1.219	-1.221	1.219	-1.221	0.20098442	0.25225225	0.88935721	0.3921065	0.056886978	0.1106428	0.60789353	0.053755824	214.24207	94.45665	13.703812	26.653343	146.43875	12.949531	0.20098442	0.25225225	12.071428	5.1855955	2.994329	10.315008	4.3731699	2.4998667	3.2220917	34.170689	22.229313	6.0063443	2	0	0	1	8	44.951431	0	0	5.6825762	149.04994	26.116156	0	1.0757999	18.01075	8.6676188	27.844185	18.439579	4.4107962	0	0	17.643185	18.868406	143.94485	6.0887699	23.862217	3.1243138	22.421547	3.9819686	0	36.511589	23.982883	143.94485	64.43	0.73641306	240.8954	288.31238	1.61	3.0041661	-105.31676	-626.909	-0.12232	-8.9167299	8.9167299	-0.56853002	18.507502	9.7391024	0.56377703	12.55066	0.0042311242	-0.36136481	0.097815067	1.626865	0.25309175	-5.5111732	11.986883	2.7704737	-107.12917	-624.83099	-9.8854103	-9.1309099	9.1309099	-0.23992001	0.5436461	1830.7784	2.9364696	3.6608114	-96.942345	-610.58868	-12.41324	-9.0219297	9.0219297	-1.07119	439.00037	331.68594	107.31443	409.32867	29.671688	404.32516	131.03091	224.37151	273.29425	0.75554818	0.24445179	0.93241078	0.067589208	0.92101324	0.29847565	254.35626	0.9641186	0.13209619	2.8954134	1.343183	1.0523391	220.21875
1	Clc1cc(ccc1OCC=C)CC(=O)O	92	10	0.5	1	5	3.0374632	7.4748583	410	18	6	25	40.068489	1.6027396	10	5	0.2	6	25	2	6	0.23999999	17	0	8.78936	6.4307213	4.7296314	3.2616372	0	225.651	15	0	11	1	0	0	0	3	0	0	15	11.259149	7.5520415	7.130229	4.4899297	-1	0.56650949	4.9068904	68	2.2915549	0.84823084	-1.8482308	0.11182204	0.2973024	31.940584	62.052647	0	0	0	0	0	26.718348	54.091755	22.301268	0	0	0	29.637598	0.86928946	0.58546209	0.13071056	0.13071056	0.41453788	0	197.1046	132.74896	29.637598	29.637598	93.993233	0	0.847	-1.846	0.847	-1.846	0.11216056	0.29739979	0.86928946	0.58546209	0.13071056	0.13071056	0.41453788	0	197.1046	132.74896	29.637598	29.637598	93.993233	0	0.11216056	0.29739979	13.066667	6.5540166	4.5714288	10.792462	5.333354	3.6749108	3.8373346	30.61393	15.18407	5.8799996	0	2	0	0	10	27.133842	27.133842	0	0	166.81963	25.670774	0	1.22347	53.683231	1.4640081	23.862217	20.926258	3.185575	18.868406	0	74.073341	0	76.492867	5.6195002	66.545563	10.999887	0	8.4290028	3.5006065	89.441139	22.390266	71.249435	49.360001	0.81450707	226.7422	277.03995	3.0369999	17.98448	-124.95746	-630.87683	-116.38801	-4.48452	4.48452	2.78233	34.350063	3.2875423	-1.4250039	20.870169	0.074317433	-64.50666	0.49670291	1.9488205	1.7385964	7.6725111	22.295172	18.613226	-124.42448	-626.28949	-112.96484	-4.4416699	4.4416699	2.5896599	4.4240317	2450.4658	3.2953815	18.413475	-115.16276	-618.14032	-118.21793	-4.4479699	4.4479699	2.65798	434.08292	207.93008	226.15283	359.63431	74.448608	176.11679	417.47815	18.222752	241.36136	0.47901005	0.52098995	0.82849216	0.17150781	0.40572152	0.96174741	242.72765	1.0849421	0.046029806	3.3091753	1.2004572	0.70996898	207.98438
1	O=C(NCCO)c1cc(cc(OC)c1O)CC=C	95	10	0.5	1	5	3.0202179	8.0562334	623	26	6	34	52.868019	1.5549418	16	9	0.2647059	6	34	2	10	0.29411766	26	0	10.232436	8.0604782	5.5151525	3.5747504	0	250.27399	18	0	13	0	0	0	1	4	0	0	18	13.543606	9.1293917	8.6337585	4.7483482	-1	0.50325835	5.1699252	82	2.624613	1.5991153	-2.5991151	0.15710784	0.31810871	48.929295	74.594444	0	8.6190128	10.324173	12.949531	0	35.419662	20.713423	22.301268	0	0	13.566921	23.975109	0.77591252	0.42733768	0.13833095	0.22408746	0.57266235	0.08575651	210.5771	115.97638	37.54203	60.815731	155.41646	23.273705	1.601	-2.5999999	1.601	-2.5999999	0.15677701	0.31807691	0.77591252	0.42733768	0.13833095	0.22408746	0.57266235	0.08575651	210.5771	115.97638	37.54203	60.815731	155.41646	23.273705	0.15677701	0.31807691	16.055555	8.2268429	4.5659928	12.211766	6.1479812	3.3678498	4.1709838	37.856689	21.983313	6.8027978	2	1	0	2	10	27.133842	13.566921	0	5.6825762	175.07591	32.370327	13.566921	1.28957	54.395866	5.2587838	42.683342	39.365837	30.233366	54.252274	0	52.929554	0	37.344223	6.64465	66.545563	36.385113	18.01075	11.614578	0	71.797958	44.624619	67.484665	81.620003	0.74764067	271.39282	334.75171	1.272	1.2111354	-146.35178	-869.55255	-172.7514	-3.7878201	3.7878201	4.0312099	60.637787	12.295078	-3.5685494	39.384342	0.025727075	-45.31665	0.16276106	6.186614	1.8285835	2.5832646	42.952892	4.3373032	-146.83876	-865.98584	-171.077	-3.6242499	3.6242499	3.7992201	1.7577666	3169.7188	3.5587912	0.95679098	-135.52475	-854.30292	-170.09724	-3.78725	3.78725	3.8508	503.82169	337.98901	165.83267	386.69299	117.12867	541.12042	431.16495	172.15633	109.95545	0.67085046	0.32914954	0.76751959	0.23248041	1.0740316	0.85578883	286.14209	1.0245976	0.053023793	3.3764892	2.0627074	0.77750063	244.26562
1	O=C(NCC1N(CCC1)CC=C)c1cc2[nH0][nH0][nH]c2cc1OC	139	12	0.5	1	6	3.3817077	8.7439032	1269	33	9	45	71.416252	1.5870279	22	8	0.17021276	10	47	2	9	0.19148937	35	0	13.262965	10.052042	7.850739	4.5376935	0	316.38498	23	0	16	0	0	0	5	2	0	0	25	16.233841	11.120955	11.223877	5.6565967	1	0.45137304	5.643856	118	1.5124726	2.9004903	-1.9004902	0.12029921	0.18262799	59.461826	120.92438	9.8455114	17.238026	0	12.949531	8.6190128	36.764713	35.46077	9.4210396	0	0	17.442276	2.6406472	0.87407637	0.30755553	0.060716089	0.1259236	0.69244444	0.065207519	289.11627	101.72945	20.082922	41.651466	229.03828	21.568544	2.902	-1.901	2.902	-1.901	0.12026189	0.18253551	0.87407637	0.30755553	0.060716089	0.1259236	0.69244444	0.065207519	289.11627	101.72945	20.082922	41.651466	229.03828	21.568544	0.12026189	0.18253551	17.811199	8.3927336	4.1587901	13.400359	6.2263002	3.0525248	3.627594	49.933445	29.564554	8.7929211	3	0	1	2	12	36.147465	0	0	15.103616	213.91595	37.310909	0	-0.0704	32.134953	38.462276	20.644976	55.318733	27.047791	35.383869	0	57.217827	37.736813	37.344223	8.6689596	26.98653	44.203381	34.673759	12.410972	4.2882738	90.666367	60.577518	67.484665	84.339996	0.73775041	330.76773	428.85098	2.0109999	11.972446	-174.22253	-1300.022	190.93854	-12.09592	12.09592	-3.3637099	69.174614	11.19096	6.373045	44.236706	0.085219093	-52.212681	0.84420222	4.0747375	4.7235441	8.7427902	37.863659	13.44595	-174.71237	-1278.1133	173.03264	-11.91721	11.91721	-3.7049999	3.2477057	4376.6616	3.7193201	10.925475	-157.18201	-1274.4955	168.4689	-11.9819	11.9819	-3.63117	535.41101	403.58408	131.82695	517.52435	17.886707	1171.201	250.60304	271.75714	920.59796	0.75378364	0.24621636	0.96659255	0.033407431	2.1874802	0.46805727	347.20673	1.0148168	0.079860106	3.2818966	1.9683551	0.92744857	311.76562
1	ClC1=C[nH0]2c([nH0]c(c3ccc(Cl)cc3)c2CC(=O)N(CCC)CCC)C=C1	140	12	0.5	1	6	3.3431497	9.2520666	1809	42	11	50	79.157333	1.5831466	23	10	0.1923077	11	52	3	10	0.1923077	38	0	17.094662	13.076985	9.9887524	6.6420465	0	404.341	27	0	21	2	0	0	3	1	0	0	29	19.38854	14.526733	13.028407	8.2551146	0	0.40063059	5.8579812	138	1.7181669	1.7560507	-1.7560507	0.13059868	0.19472033	118.10503	56.477863	11.190562	0	12.949531	0	0	66.422241	121.16906	0	0	5.6825762	13.566921	0	0.92060673	0.51000804	0.047463551	0.079393253	0.48999193	0.031929702	373.36475	206.84079	19.249496	32.199028	198.72299	12.949531	1.7539999	-1.758	1.7539999	-1.758	0.13055873	0.19453925	0.92060673	0.51000804	0.047463551	0.079393253	0.48999193	0.031929702	373.36475	206.84079	19.249496	32.199028	198.72299	12.949531	0.13055873	0.19453925	21.702734	10.15625	5.3314347	18.006826	8.3627186	4.3651538	5.57726	60.75824	32.22176	11.196208	2	0	0	0	19	19.249496	0	0	0	332.40381	37.539196	0	5.48487	0	27.06772	23.862217	36.879158	5.0846677	22.369013	0	97.658852	72.594353	144.94931	11.3039	23.862217	21.808937	0	8.5852747	9.4429293	144.82114	76.995483	144.94931	38.130001	0.76556718	405.56378	528.15875	5.3909998	5.3975	-203.49364	-1561.6697	38.328781	-8.6943302	8.6943302	-0.60215998	49.485588	6.3464117	-0.77571708	41.831619	0.022922629	-0.70322353	0.042695973	5.1077538	0.30464154	-3.8658161	42.607338	4.5877109	-202.20293	-1544.374	14.22963	-8.9785805	8.9785805	-0.76516998	0.64564103	7523.1836	4.3134718	5.4760237	-184.57425	-1532.4154	1.6980799	-8.8541698	8.8541698	-0.79324001	680.43237	363.82941	316.60297	651.54028	28.892088	638.1568	556.58801	47.22644	81.568764	0.53470325	0.46529675	0.9575386	0.042461369	0.93786949	0.81799167	431.35153	1.0417804	0.27854165	3.0982449	2.5352073	1.6351622	388.125
1	[S+2]([O-])([O-])(Nc1cccc(c1)C(O)CNC)C	159	9	0.44444445	0.80000001	5	2.9749532	7.6902642	467	19	6	33	57.003967	1.727393	17	8	0.24242425	6	33	0	8	0.24242425	27	0	10.159663	6.5938582	6.8492055	2.5182905	0	245.323	16	0	10	0	0	0	2	3	0	1	16	12.181798	7.2675848	7.4208336	3.3745749	1	0.54356444	5	76	2.4185655	2.6335738	-1.6335739	0.13157761	0.23355435	10.105608	74.511559	30.893412	20.72374	10.324173	0	17.238026	8.9080906	49.019615	0	2.5295215	32.016521	0	7.7675405	0.74493706	0.37964749	0.15067562	0.25506294	0.62035251	0.10438731	196.69154	100.24129	39.784065	67.34626	163.79652	27.562199	2.632	-1.635	2.632	-1.635	0.1318389	0.23363915	0.74493706	0.37964749	0.15067562	0.25506294	0.62035251	0.10438731	196.69154	100.24129	39.784065	67.34626	163.79652	27.562199	0.1318389	0.23363915	14.0625	6.0743804	5.2644629	13.305408	5.7249365	4.9470916	4.7607884	36.441483	25.720518	6.3442831	3	0	1	2	9	32.016521	0	5.6825762	13.757783	159.48451	16.805161	13.566921	-0.61979997	43.395977	64.576683	6.6407428	18.439579	3.185575	64.588364	0	70.572739	6.4686494	2.7567475	6.2695699	48.171688	43.395977	0	9.6542244	19.161745	70.572739	18.439579	71.229103	83.010002	0.7908051	264.03781	310.2193	0.24600001	19.799536	-133.43497	-788.69354	59.782021	-12.59094	12.59094	-3.96173	48.927094	4.9090166	2.5733922	25.880228	0.020165859	-63.802193	0.24322851	2.615916	4.9994092	15.258539	23.306835	20.210232	-135.12198	-782.7135	210.0488	-12.25989	12.25989	-4.1121502	4.7319479	2932.1616	3.4572024	19.325495	-122.79177	-765.60608	58.594501	-12.14343	12.14343	-4.3665299	472.47174	338.33701	134.13474	343.99103	128.48073	890.50299	219.31029	204.20229	671.19275	0.71609998	0.28389999	0.72806686	0.27193314	1.8847752	0.46417651	274.42352	1.0828797	0.076501511	3.3512208	1.5751314	0.92691106	226.54688
1	O1C(N)=NCC1c1ccccc1	136	7	0.42857143	0.75	4	2.5456429	6.8434668	197	13	6	23	35.458851	1.5416893	11	2	0.083333336	6	24	1	2	0.083333336	17	0	6.6568069	5.1712084	3.939662	2.6076071	0	163.2	12	0	9	0	0	0	2	1	0	0	13	8.3889055	5.9746914	5.8601732	3.5580783	1	0.68129086	4.7004399	60	1.8450356	2.0265062	-1.0265062	0.202889	0.27405417	2.2085397	34.123089	13.192325	4.9049287	0	25.857038	17.440542	0	61.274521	0	2.503756	0	6.7880106	0	0.70239007	0.41930676	0.040334538	0.29760993	0.58069324	0.25727537	118.20715	70.566284	6.7880106	50.08559	97.726463	43.297581	2.026	-1.025	2.026	-1.025	0.20286278	0.27414635	0.70239007	0.41930676	0.040334538	0.29760993	0.58069324	0.25727537	118.20715	70.566284	6.7880106	50.08559	97.726463	43.297581	0.20286278	0.27414635	8.5917158	3.8062284	2.0408163	6.046875	2.5829909	1.3454862	1.3015853	26.176723	13.941277	4.7087364	0	0	2	0	8	0	0	23.425066	23.425066	110.00904	19.944298	0	-0.75129998	49.682716	4.3857732	10.999887	18.439579	3.185575	0	0	88.215919	6.4686494	0	4.5403099	27.785418	0	0	9.6542244	32.897186	88.215919	22.825352	0	49.220001	0.71916318	168.29276	226.9304	1.928	9.8561239	-88.0625	-458.53009	156.1702	-12.7292	12.7292	-4.5943699	33.264812	6.2880559	1.7343458	17.936176	0.014545055	-52.083691	-0.072304241	2.1472366	0.41373941	6.9511023	16.20183	9.9366798	-88.283234	-457.05304	150.80394	-12.43835	12.43835	-4.81602	2.3934231	1123.6487	2.6239479	10.492568	-80.080032	-446.41364	154.05563	-12.75166	12.75166	-5.0989599	366.992	262.09396	104.89806	254.7202	112.27181	531.00238	107.52051	157.19591	423.48184	0.71416801	0.28583199	0.69407558	0.30592442	1.4469044	0.29297778	191.74602	1.0126817	0.076043874	2.6483994	1.2863089	0.73032403	161.15625
1	O=C1N(C)C(=O)C=C(N)N1CC(=C)C	175	7	0.42857143	0.75	4	2.5726709	7.3340254	289	21	0	27	44.992035	1.6663716	13	5	0.18518518	0	27	4	6	0.22222222	23	0	8.2798376	5.9915638	4.1392488	1.7844571	0	195.222	14	0	9	0	0	0	3	2	0	0	14	10.878315	6.7236147	6.430428	2.3794453	0	0.59167278	4.8073549	68	2.65855	1.5463195	-1.5463195	0.21542126	0.18622068	74.278236	32.517494	17.238026	0	0	12.949531	17.440542	18.747677	24.509808	0	0	13.566921	20.21804	0	0.72274566	0.33284524	0.14596063	0.27725437	0.66715479	0.13129374	167.29124	77.04245	33.784962	64.175034	154.42383	30.390074	1.545	-1.545	1.545	-1.545	0.21553399	0.18640776	0.72274566	0.33284524	0.14596063	0.27725437	0.66715479	0.13129374	167.29124	77.04245	33.784962	64.175034	154.42383	30.390074	0.21553399	0.18640776	12.071428	4.6799998	2.75	8.5202646	3.2049928	1.8399546	1.9505275	29.41231	19.427691	5.1690459	2	0	0	1	6	27.133842	0	0	17.742489	131.0329	41.580635	0	0.25659999	32.897186	16.337368	23.862217	18.439579	0	38.410683	0	17.643185	0	89.289024	5.1956401	47.724434	6.2486277	0	5.513495	32.897186	17.643185	28.528318	98.323997	66.639999	0.748281	231.46628	260.89398	0.035999998	5.2918997	-112.4022	-635.15552	-28.00589	-9.1764803	9.1764803	0.031169999	23.653587	11.00469	-7.7057748	18.682358	0.023625694	-2.6227727	0.085563317	2.2199821	0.65020359	-8.3626337	26.388134	4.452291	-112.756	-630.80981	-36.1717	-9.4567299	9.4567299	-0.19405	0.39679831	1314.4301	2.5948029	4.7383537	-101.51182	-615.91772	-56.396511	-9.1823797	9.1823797	-0.28953001	388.9635	278.23001	110.73351	311.03046	77.933067	429.86536	171.08327	167.49651	258.7821	0.71531135	0.28468868	0.79963911	0.20036088	1.1051559	0.43984401	221.48578	1.0352314	0.12888218	2.4126668	1.5894129	0.86615133	188.57812
1	O=C1N(CCCCCOc2ccc(N)cc2)C(=O)c2ccccc21	113	15	0.46666667	0.875	8	3.7045565	8.8106833	1664	35	12	44	66.310921	1.5070664	20	8	0.17391305	12	46	2	8	0.17391305	32	0	13.403645	11.154336	8.101882	6.1487174	0	324.38	24	0	19	0	0	0	2	3	0	0	26	16.940947	12.656489	11.664703	7.9494896	0	0.43739632	5.7004399	122	1.2809461	1.9317222	-1.9317222	0.13558908	0.17843759	54.014965	70.480751	17.238026	0	0	25.899061	0	99.633362	24.509808	0	0	0	27.133842	9.1548758	0.81044048	0.48902515	0.11061452	0.1895595	0.51097482	0.078944981	265.87692	160.43188	36.288715	62.187778	167.6328	25.899061	1.931	-1.933	1.931	-1.933	0.13568099	0.17847905	0.81044048	0.48902515	0.11061452	0.1895595	0.51097482	0.078944981	265.87692	160.43188	36.288715	62.187778	167.6328	25.899061	0.13568099	0.17847905	18.781065	9.087347	4.8034024	13.695982	6.5284953	3.4137945	3.7255898	51.381859	27.01614	9.2848396	2	0	0	1	15	27.133842	0	0	17.742489	220.6685	43.56089	0	3.1141	43.897076	13.641881	0	39.365837	54.095581	0	0	141.14548	56.605217	8.0001755	9.2009401	47.724434	14.124202	0	11.614578	2.7567475	230.64787	49.883404	0	72.629997	0.7264213	328.0647	446.54526	3.2969999	1.2515486	-177.02325	-1170.0238	-50.476318	-7.8668599	7.8668599	-1.05204	62.083218	25.138487	-3.0802436	35.799046	0.0035030299	-3.0344758	-0.21851374	3.1573637	0.11135641	-1.7966685	38.879288	1.4522624	-177.46881	-1165.2396	-60.681801	-7.8601098	7.8601098	-1.09465	0.34299931	10037.621	5.5627351	1.0360879	-163.24066	-1147.4812	-64.750557	-7.8001699	7.8001699	-1.12866	621.00665	395.86218	225.14449	527.68774	93.318901	764.40985	435.20428	170.7177	329.2056	0.63745236	0.36254761	0.84972966	0.15027037	1.2309206	0.70080453	358.35043	0.9972772	0.032059629	5.5048242	1.1061395	0.98564994	325.26562
1	O=C(OCC)C1(CCN(CC1)CCc1ccc(N)cc1)c1ccccc1	83	14	0.5	1	7	3.5859535	9.0862322	1822	41	12	55	74.98584	1.3633789	29	9	0.15789473	12	57	1	9	0.15789473	44	0	15.539746	13.6459	9.5460768	7.4998178	1	353.48599	26	0	22	0	0	0	2	2	0	0	28	18.407566	15.12311	12.636995	9.3493023	1	0.41210872	5.8073549	132	1.5084159	2.8332644	-1.8332644	0.12297317	0.1836538	71.191963	127.03983	17.238026	0	0	14.708499	8.6190128	47.674564	85.784325	0	0	0	13.566921	9.1548758	0.88341296	0.39541614	0.057526737	0.11658701	0.60458386	0.059060279	348.92871	156.18069	22.721796	46.049309	238.79733	23.327513	2.832	-1.834	2.832	-1.834	0.12288135	0.18375136	0.88341296	0.39541614	0.057526737	0.11658701	0.60458386	0.059060279	348.92871	156.18069	22.721796	46.049309	238.79733	23.327513	0.12288135	0.18375136	20.727041	9.9722996	5.2992001	16.487238	7.855094	4.1449585	4.9811082	61.860996	35.237003	10.600761	1	0	1	1	20	13.566921	0	0	17.742489	306.48447	23.911806	0	1.99107	36.0215	7.7454643	34.862103	76.244995	6.37115	18.868406	0	158.78867	37.736813	36.082764	10.41091	37.98642	0	0	6.37115	2.7567475	248.29106	83.990456	33.326015	56.759998	0.67647856	394.97803	522.53833	4.2389998	5.1300697	-184.94212	-1487.5837	94.44062	-10.71866	10.71866	-3.4781699	93.11618	10.84958	15.09705	69.64045	0.014230015	-43.988663	0.37010142	8.110342	0.5258289	4.1314802	54.543396	5.64573	-185.36197	-1467.9388	141.12148	-11.17466	11.17466	-3.82863	0.87613034	7824.2051	4.7047224	5.3861775	-171.67647	-1462.1423	107.16933	-10.50943	10.50943	-3.9658301	658.58362	465.47708	193.10651	616.89783	41.685787	1318.2311	354.15732	272.37061	964.07379	0.70678514	0.29321486	0.93670386	0.063296124	2.0016155	0.53775609	416.92758	0.96198934	0.060615744	4.3263817	1.9694871	1.0651666	367.45312
1	N=1CCNC=1CN(Cc1ccccc1)c1ccccc1	120	9	0.44444445	0.80000001	5	3.0351255	8.3702307	829	24	12	40	52.196808	1.3049202	20	5	0.11904762	12	42	1	5	0.11904762	29	0	11.549144	10.10193	7.0916433	5.0284739	0	266.36798	20	0	17	0	0	0	3	0	0	0	22	13.62311	11.631546	9.9158163	6.9494896	1	0.49991596	5.4594316	100	1.556776	2.4062867	-1.4062867	0.12625583	0.19411625	28.422647	68.246178	39.576973	0	0	11.190562	17.238026	26.718348	98.03923	0	0	0	0.27378201	0	0.90092576	0.43158054	0.00094503479	0.099074222	0.56841946	0.098129183	261.00339	125.03136	0.27378201	28.702372	164.67439	28.428589	2.404	-1.405	2.404	-1.405	0.1264559	0.19430605	0.90092576	0.43158054	0.00094503479	0.099074222	0.56841946	0.098129183	261.00339	125.03136	0.27378201	28.702372	164.67439	28.428589	0.1264559	0.19430605	14.917356	7.8520408	4.4963264	10.692183	5.5204644	3.116704	2.9512908	46.555859	25.164141	8.2601566	0	0	2	0	15	0	0	11.365152	11.365152	241.49152	17.890114	0	1.0419	37.920593	2.3279202	0	55.318733	3.185575	0	0	176.43184	0	21.196325	8.2978401	16.78553	0	21.135065	3.185575	2.7567475	194.87141	57.646656	0	29.24	0.66655338	289.70575	399.6199	3.2449999	11.033926	-132.90631	-961.55249	230.22774	-11.65517	11.65517	-4.3057599	79.061646	19.038036	8.0610113	46.48233	0.15943414	-48.020061	0.77999932	4.6186113	2.1906693	7.9832335	38.421318	11.65813	-133.14468	-947.70935	226.0058	-11.72886	11.72886	-4.6703401	3.1422975	3077.8564	3.3992505	11.211076	-121.49902	-941.5166	213.0659	-11.887	11.887	-4.7353902	527.11176	373.26089	153.85088	486.85651	40.255257	897.31921	216.16048	219.41002	681.15875	0.70812476	0.29187524	0.92363054	0.076369494	1.7023319	0.41008472	313.41113	0.92039478	0.169631	2.8718202	2.1295915	1.1827961	289.40625
1	Clc1cccc(F)c1C[nH0]1c[nH0]c2c1[nH0]c[nH0]c2N	245	9	0.44444445	0.80000001	5	2.9870746	8.2049875	685	30	15	28	51.447422	1.8374079	9	3	0.1	16	30	0	3	0.1	14	0	10.471921	6.5938582	5.8856249	2.5975704	0	277.69	19	0	12	1	1	0	5	0	0	0	21	13.405413	7.7067423	9.1647034	3.5580783	0	0.51875818	5.3923173	102	1.6404221	1.6790769	-1.6790769	0.098450162	0.1848442	6.7282863	55.756184	73.916687	11.190562	0	0	0	24.509808	41.836849	0	0	28.956364	6.6511192	0	0.85731089	0.40855876	0.14268914	0.14268914	0.59144127	0	213.93837	101.95414	35.607483	35.607483	147.59172	0	1.679	-1.679	1.679	-1.679	0.098272778	0.18463372	0.85731089	0.40855876	0.14268914	0.14268914	0.59144127	0	213.93837	101.95414	35.607483	35.607483	147.59172	0	0.098272778	0.18463372	13.959184	5.7800002	2.7412255	10.398432	4.2291007	1.9777009	2.314527	35.358135	16.741863	7.0312157	3	0	0	1	11	17.047728	0	0	17.742489	174.54575	29.080677	0	2.8132999	32.897186	52.25568	0	0	3.185575	0	0	102.98168	0	74.876259	7.14394	0	67.215797	0	3.185575	18.80899	137.83737	0	39.148643	69.620003	0.86298281	249.54585	321.7793	2.16506	2.4286139	-154.01382	-909.9068	70.760689	-8.6523304	8.6523304	-0.38949001	40.70948	7.2557383	-0.12586474	30.328461	0.0089320559	-2.9416015	0.37615147	2.3829167	0.35600778	0.3572807	30.454325	2.3895321	-153.07976	-904.76868	35.041119	-8.7693996	8.7693996	-0.73132998	0.41940072	2624.6726	3.0743794	2.6502717	-135.61627	-878.99725	37.860062	-8.4704504	8.4704504	-0.52964002	449.64767	277.99957	171.6481	381.79251	67.855141	466.76126	288.19714	106.35146	178.56412	0.61826092	0.38173911	0.84909266	0.15090735	1.0380601	0.64093995	264.08289	1.1902859	0.16118221	2.8155267	1.5827316	1.1303638	233.29688
1	O=C(N)Cc1ccc(OCC(O)CNC(C)C)cc1	146	13	0.46153846	0.85714287	7	3.5080242	8.1378775	890	21	6	42	62.377552	1.4851798	23	12	0.2857143	6	42	1	12	0.2857143	35	0	11.503833	9.0854216	6.4850502	4.499671	0	267.349	19	0	14	0	0	0	2	3	0	0	19	14.250712	9.8364992	8.9692345	5.4206867	1	0.48546076	5.2479277	86	2.0923667	2.9503438	-1.950344	0.11759215	0.196816	34.123089	77.91095	18.097254	17.238026	23.273705	0	17.238026	64.213699	24.509808	0	0	0	13.566921	16.922417	0.76879686	0.38819674	0.099283434	0.23120312	0.61180323	0.13191968	236.09282	119.21284	30.489336	71.001068	187.88104	40.51173	2.951	-1.95	2.951	-1.95	0.11758726	0.19692308	0.76879686	0.38819674	0.099283434	0.23120312	0.61180323	0.13191968	236.09282	119.21284	30.489336	71.001068	187.88104	40.51173	0.11758726	0.19692308	17.052631	9.03125	8	13.794971	7.213623	6.3266873	5.2374587	44.582237	27.357761	7.5134592	2	0	1	2	12	13.566921	0	5.6825762	23.425066	197.58397	23.911806	13.566921	-0.57413	87.293053	5.2587838	34.312836	39.365837	3.185575	18.868406	0	70.572739	0	71.895454	7.27706	23.862217	54.395866	0	18.879622	32.897186	89.441139	44.624619	66.652031	89.160004	0.70446092	307.0939	379.50864	0.73199999	17.539488	-150.85986	-960.14178	22.85767	-11.2961	11.2961	-3.7465999	54.446484	9.9073324	3.8838599	37.430244	0.025948642	-50.182014	0.52666295	2.9649749	2.7680521	3.5913174	33.546387	18.713808	-151.35864	-949.84882	55.96508	-11.20208	11.20208	-4.0592799	4.2886515	5460.4863	4.5193543	17.350819	-139.3223	-942.63599	36.00811	-11.27864	11.27864	-4.1663499	554.18695	403.23969	150.94728	449.51437	104.67257	1189.9603	294.3472	252.2924	895.6131	0.72762394	0.27237609	0.81112409	0.18887593	2.1472182	0.53113335	326.01715	0.96017599	0.058305889	4.6814113	1.1681491	1.1304022	278.4375
1	O=C(OC1CC2N(C)C(C1)CC2)C(CO)c1ccccc1	114	11	0.45454547	0.83333331	6	3.2278235	8.482296	959	32	6	45	62.852535	1.3967229	24	7	0.14893617	6	47	1	7	0.14893617	40	0	12.495397	10.731687	7.8833003	5.8457718	1	290.383	21	0	17	0	0	0	1	3	0	0	23	14.819627	11.53517	10.185872	6.8409014	1	0.48250595	5.523562	110	1.5370346	2.6363208	-1.6363208	0.1322412	0.24072635	73.193726	104.83685	0	0	10.324173	14.708499	8.6190128	2.2085397	61.274521	0	0	0	13.566921	10.271297	0.80772835	0.29204094	0.079725534	0.19227165	0.70795906	0.11254611	241.51364	87.321274	23.838217	57.489902	211.68227	33.651684	2.635	-1.636	2.635	-1.636	0.13244782	0.2408313	0.80772835	0.29204094	0.079725534	0.19227165	0.70795906	0.11254611	241.51364	87.321274	23.838217	57.489902	211.68227	33.651684	0.13244782	0.2408313	15.879017	7.0507812	3.5045972	13.479567	5.9333119	2.9294422	3.8084989	49.429031	30.430967	8.2222605	2	0	1	1	16	13.566921	0	0	0	224.50909	17.212255	13.566921	0.51380002	28.509541	7.7454643	49.294689	20.926258	3.185575	32.897186	4.4107962	88.215919	75.473625	0	7.9079499	37.98642	25.385227	0	22.028957	0	163.68954	28.671722	32.897186	50.970001	0.70490134	299.00354	411.94843	2.402	17.622236	-159.12138	-1158.0299	34.63768	-11.58454	11.58454	-3.7639401	71.659737	9.2255459	16.050817	54.481724	0.038312063	-49.446827	0.2447433	4.9707594	0.42322543	2.6986551	38.430908	18.484316	-159.58813	-1143.9983	71.073189	-11.26506	11.26506	-4.0486398	4.2632051	4286.999	3.8422985	18.191441	-148.35661	-1140.0242	45.282761	-11.63887	11.63887	-4.2418299	541.99646	417.67807	124.31842	477.99939	63.997078	1100.5817	203.38493	293.35965	897.19678	0.77062875	0.22937126	0.88192344	0.11807656	2.0306067	0.37525138	328.19873	0.9721967	0.099558182	3.8164737	1.3781962	1.2042059	298.6875
1	OC(c1ccccc1)(c1ccccc1)C1CCNCC1	160	8	0.5	1	4	2.8197358	8.3965721	730	33	12	42	53.311188	1.2693139	22	4	0.090909094	12	44	0	4	0.090909094	32	0	11.703844	10.67928	7.4666424	6.4265389	0	268.38	20	0	18	0	0	0	1	1	0	0	22	13.838653	12.131546	9.8155155	8.3155155	1	0.49991596	5.4594316	104	1.7983508	2.3420086	-1.3420085	0.14802116	0.2824164	38.729557	86.100052	0	0	10.324173	0	17.238026	4.4170794	122.54904	0	0	0	0	7.7675405	0.87695366	0.46925011	0.027052773	0.12304635	0.53074986	0.095993571	251.79573	134.73366	7.7675405	35.329739	152.39182	27.562199	2.342	-1.342	2.342	-1.342	0.14816396	0.28241432	0.87695366	0.46925011	0.027052773	0.12304635	0.53074986	0.095993571	251.79573	134.73366	7.7675405	35.329739	152.39182	27.562199	0.14816396	0.28241432	14.917356	6.8400002	3.1224489	11.588001	5.2373018	2.3656602	3.0344927	48.251446	24.050554	8.3186026	1	0	1	1	18	0	0	5.6825762	5.6825762	236.92656	0	13.566921	2.2074001	43.395977	0	0	36.879158	10.781946	0	0	176.43184	37.736813	0	8.0383196	0	43.395977	4.4107962	6.37115	0	214.16866	36.879158	0	36.84	0.66231257	287.12546	405.21649	3.7869999	16.017735	-135.65239	-1025.8851	144.38908	-11.76059	11.76059	-3.7874801	73.131004	4.6058488	14.145244	60.777985	0.021241771	-55.332245	0.16435552	8.4564686	0.37266737	-0.89489186	46.63274	16.639565	-135.90154	-1010.6543	184.18201	-11.56582	11.56582	-4.0715499	4.0800419	2722.8953	3.1852272	16.405083	-126.64756	-1007.7183	154.80058	-11.89138	11.89138	-4.3536601	505.17957	365.27554	139.90401	446.30466	58.874901	855.47534	187.75117	225.37155	667.72418	0.72306085	0.27693915	0.88345748	0.11654253	1.6934085	0.37165236	312.12506	0.91930634	0.23278202	2.5348904	2.1945994	1.2230209	291.9375
1	N1(C)CCC(N(Cc2ccccc2)c2ccccc2)CC1	114	10	0.5	1	5	3.0832348	8.5148182	924	29	12	46	55.276821	1.2016701	25	5	0.10416666	12	48	0	5	0.10416666	36	0	12.8336	11.886387	7.9965572	5.9914174	0	281.423	21	0	19	0	0	0	2	0	0	0	23	14.493353	13.338653	10.3265	7.857738	1	0.48250595	5.523562	106	1.6137034	2.2075891	-1.2075893	0.15772331	0.28101909	70.298164	122.1349	0	0	0	0	8.6190128	26.718348	98.03923	0	0	0	0	0	0.97354585	0.38291553	0	0.026454136	0.61708444	0.026454136	317.19064	124.75758	0	8.6190128	201.05208	8.6190128	2.2119999	-1.206	2.2119999	-1.206	0.15732369	0.28109452	0.97354585	0.38291553	0	0.026454136	0.61708444	0.026454136	317.19064	124.75758	0	8.6190128	201.05208	8.6190128	0.15732369	0.28109452	15.879017	8.0222225	4.4875345	12.495752	6.2317691	3.4514163	3.7081261	52.309826	30.630175	8.9055605	0	0	1	0	18	0	0	0	0	293.40802	6.6995511	0	2.6366999	6.2486277	0	3.9819686	36.879158	3.185575	32.897186	0	176.43184	37.736813	21.196325	8.89147	3.1243138	0	3.1243138	7.1675434	2.7567475	232.60823	36.879158	32.897186	7.6799998	0.63866562	325.80966	440.64215	4.1389999	16.210812	-138.03954	-1083.0942	208.26718	-11.09766	11.09766	-3.809	87.934166	10.433133	17.944462	64.759705	0.033180449	-47.457008	1.2511955	4.5648746	2.1284823	6.8920765	46.815243	16.463549	-138.29562	-1071.6688	235.228	-11.24124	11.24124	-4.0699301	3.9895895	3370.0684	3.4605057	16.336603	-128.08533	-1063.2286	203.70523	-11.12248	11.12248	-4.28545	544.37592	400.9881	143.38785	532.41034	11.965614	886.98566	172.92574	257.60025	714.05994	0.73660141	0.26339856	0.9780196	0.021980425	1.6293623	0.31765869	341.08041	0.8930077	0.18941154	2.819788	2.2551656	1.2272123	315.14062
1	O=C(OCCN(CC)CC)C(O)(c1ccccc1)c1ccccc1	51	11	0.45454547	0.83333331	6	3.3132536	8.8925018	1364	38	12	50	68.787926	1.3757585	26	12	0.23529412	12	51	1	12	0.23529412	38	0	14.36564	12.60193	8.4667711	6.4855809	1	328.43201	24	0	20	0	0	0	1	3	0	0	25	17.416002	14.131546	11.623575	8.4132318	1	0.42571631	5.643856	116	2.0050409	2.8966339	-1.896634	0.120295	0.19539101	25.592316	103.1616	28.143618	0	10.324173	0	23.327513	41.912434	122.54904	0	0	0	13.566921	10.271297	0.8482511	0.49703109	0.062922753	0.1517489	0.50296891	0.088826135	321.35901	188.2997	23.838217	57.489902	190.54921	33.651684	2.8940001	-1.897	2.8940001	-1.897	0.12024879	0.19557196	0.8482511	0.49703109	0.062922753	0.1517489	0.50296891	0.088826135	321.35901	188.2997	23.838217	57.489902	190.54921	33.651684	0.12024879	0.19557196	20.313601	10.222222	5.25	15.830972	7.8740115	4.0101027	5.1938853	56.042618	32.617382	9.7486687	2	0	1	1	19	13.566921	0	0	0	304.27591	17.212255	13.566921	1.7019	28.509541	7.7454643	34.862103	76.244995	6.37115	0	0	176.43184	0	66.652031	9.3870497	37.98642	25.385227	0	6.37115	0	176.43184	83.990456	66.652031	50.970001	0.68220526	378.84891	481.42694	3.687	20.231508	-176.91951	-1351.8518	70.48616	-11.40065	11.40065	-3.97736	84.220711	5.0287709	21.832346	71.660378	0.09090139	-46.677906	1.1175404	8.3368235	0.96231711	-2.0137064	49.828033	20.619558	-177.38525	-1335.7264	109.16361	-11.08834	11.08834	-4.2305999	4.7586288	5477.1021	4.0836892	20.629021	-165.05911	-1329.4784	77.94487	-11.44843	11.44843	-4.4399199	638.32794	417.98404	220.34393	587.84906	50.478909	1209.6458	417.99243	197.64011	791.65338	0.65481079	0.34518921	0.92092013	0.079079896	1.8950224	0.65482396	390.31949	0.94708693	0.091260985	3.9366345	2.1063111	1.189235	346.78125
1	Fc1ccc(cc1)C(=O)CCCN1CCC(N2c3ccccc3NC2=O)CC1	170	17	0.47058824	0.8888889	9	3.8398168	9.2645092	2452	43	12	53	82.620995	1.5588868	25	6	0.10714286	12	56	2	6	0.10714286	42	0	15.787575	13.1459	9.9320707	7.0687675	0	382.45898	28	0	22	0	1	0	3	2	0	0	31	19.509861	14.648053	13.614194	8.8409014	1	0.39893496	5.9541965	148	1.1573385	3.0159817	-2.0159817	0.11552081	0.16710922	74.282845	116.95686	9.0208454	17.077532	0	0	26.059555	73.529427	24.509808	0	0	25.475557	13.566921	0.13689101	0.82859659	0.36051694	0.10293667	0.17140342	0.63948309	0.068466745	315.37732	137.2186	39.179367	65.238922	243.39764	26.059555	3.0179999	-2.0179999	3.0179999	-2.0179999	0.11530815	0.16699703	0.82859659	0.36051694	0.10293667	0.17140342	0.63948309	0.068466745	315.37732	137.2186	39.179367	65.238922	243.39764	26.059555	0.11530815	0.16699703	21.240376	9.8712816	5.2016006	15.814592	7.2634678	3.7953751	4.1024566	60.850826	34.409176	10.739556	2	0	1	1	19	27.133842	0	0	5.6825762	280.43802	39.298164	0	3.1593001	6.2486277	28.528318	3.9819686	55.318733	27.047791	0	0	150.26649	75.473625	44.335823	10.71369	50.848747	14.960114	3.1243138	7.1675434	32.645264	216.61909	65.836304	0	53.849998	0.73293197	380.61624	521.82062	3.2780001	4.6358218	-212.49179	-1561.9269	105.72956	-11.11431	11.11431	-3.83406	89.562935	29.438576	14.18888	63.342361	0.00065556302	-54.011616	-0.3494913	5.7386365	0.32262233	-8.6078014	49.153481	5.1150489	-212.64992	-1552.0306	118.76754	-11.08588	11.08588	-4.1227398	1.2124406	12656.049	5.7525001	4.8894887	-195.12003	-1529.7795	81.736618	-11.11978	11.11978	-4.3234401	669.15192	437.40448	231.74742	552.10364	117.04827	1320.0867	467.66629	205.65704	852.42041	0.65366995	0.34633008	0.82507968	0.17492034	1.9727758	0.69889408	409.52103	1.0337166	0.03317681	5.0910063	1.5619155	0.92730147	369.98438
1	O=C(c1ccc(O)cc1)c1c2ccccc2oc1CC	124.3	10	0.5	1	5	3.0292227	8.3640461	774	32	15	33	44.117535	1.336895	13	4	0.11428571	16	35	1	4	0.11428571	18	0	11.050653	9.8259087	6.5258741	5.7093778	0	265.28799	20	0	17	0	0	0	0	3	0	0	22	14.112519	11.405413	9.7027082	7.7315116	-1	0.49991596	5.4594316	106	1.6995852	1.2139548	-2.2139547	0.16229202	0.37448537	34.445324	36.331627	16.917038	8.458519	0	0	0	12.254904	104.53201	8.458519	0	0	13.566921	16.070677	0.88193864	0.6169765	0.11806136	0.11806136	0.3830235	0	221.39793	154.88303	29.637598	29.637598	96.152512	0	1.211	-2.214	1.211	-2.214	0.16267547	0.37443542	0.88193864	0.6169765	0.11806136	0.11806136	0.3830235	0	221.39793	154.88303	29.637598	29.637598	96.152512	0	0.16267547	0.37443542	14.917356	6.405827	2.9789076	10.526089	4.4294524	2.029397	2.3312407	40.994308	18.043692	7.7228818	1	1	0	0	13	27.133842	13.566921	0	0	178.31052	36.337833	0	4.3699698	0	5.6876111	42.683342	0	35.682186	28.375751	0	148.55466	0	33.326015	7.5598998	76.052902	0	0	11.819971	7.4091749	160.01389	5.6876111	33.326015	53.27	0.73251235	251.03554	362.1618	4.152	13.086853	-143.81749	-919.56555	-71.461143	-3.6958699	3.6958699	2.3703001	43.979412	8.0179472	-5.1668797	28.9258	0.014237084	-58.138748	-0.72610283	3.7283864	0.10770127	4.0191426	34.092678	13.368316	-144.14149	-911.77911	-92.176247	-3.47159	3.47159	2.1898	4.6860271	2917.7046	3.3163614	13.79456	-134.24603	-901.46088	-87.879707	-3.57917	3.57917	2.2459199	483.20996	265.50253	217.70743	419.74115	63.4688	321.52356	482.00424	47.795094	160.4807	0.54945582	0.45054418	0.86865169	0.13134828	0.66539103	0.99750483	283.11584	1.0515565	0.11322916	2.7832463	2.1741147	0.93654954	252.28125
1	O=C(O)c1ccccc1	122.4	5	0.40000001	0.66666669	3	2.1498685	6.0047355	88	9	6	14	20.041843	1.4315603	5	1	0.071428575	6	14	1	1	0.071428575	7	0	4.703248	3.8867514	2.5689318	2.1606836	0	121.115	9	0	7	0	0	0	0	2	0	0	9	6.6902347	4.6902347	4.3045306	3.1498299	-1	0.7642045	4.1699252	40	2.2906082	0.38177052	-1.3817705	0.1877175	0.3941555	0	36.035431	0	0	0	0	0	2.2085397	61.274521	0	0	0	0	27.133842	0.78576124	0.71547759	0.21423879	0.21423879	0.28452244	0	99.518486	90.616898	27.133842	27.133842	36.035431	0	0.382	-1.383	0.382	-1.383	0.18848167	0.39407086	0.78576124	0.71547759	0.21423879	0.21423879	0.28452244	0	99.518486	90.616898	27.133842	27.133842	36.035431	0	0.18848167	0.39407086	7.1111112	3.2396693	2	4.6822257	2.0043066	1.163252	1.0427351	17.257965	7.3820348	3.4016404	0	2	0	0	6	27.133842	27.133842	0	0	81.251015	14.708499	0	0.050099999	42.683342	1.4640081	0	0	27.047791	0	0	88.215919	0	0	3.07725	66.545563	0	0	3.185575	0	88.215919	1.4640081	0	40.130001	0.76361394	126.65233	158.60762	1.704	9.1918688	-69.685631	-275.43988	-86.85643	-4.66923	4.66923	4.0640502	19.552591	0.90012109	-0.69391942	16.674896	0	-66.425682	-0.14076476	2.1183388	0.053518668	-2.39808140E-14	17.368816	9.5749931	-69.838463	-274.28571	-78.63472	-4.3006101	4.3006101	3.8318601	2.4722886	535.3974	2.1025152	9.5855274	-64.823944	-268.0986	-89.575531	-4.4602299	4.4602299	3.8977599	288.43454	120.71458	167.71996	220.46547	67.969063	46.112968	231.9567	47.005367	185.84372	0.4185164	0.5814836	0.76435184	0.23564816	0.15987326	0.80419183	137.31142	0.98655462	0	1.8391236	1.3859124	0	122.76562
1	O(CCCN(C)C)c1[nH0][nH0](Cc2ccccc2)c2ccccc21	160	13	0.46153846	0.85714287	7	3.4567494	8.7376728	1307	31	15	47	65.561066	1.3949163	24	9	0.18367347	16	49	0	9	0.18367347	33	0	13.827255	12.02458	8.1513815	5.3415871	0	310.42099	23	0	19	0	0	0	3	1	0	0	25	16.070704	13.501789	11.237184	7.2079082	1	0.45137304	5.643856	116	1.5002095	2.5993202	-1.5993203	0.1338689	0.21372181	17.232086	186.29453	0	12.949531	0	0	8.6190128	26.718348	85.784325	9.4210396	0	0	0	2.503756	0.96817726	0.35599262	0.0071633593	0.031822745	0.64400738	0.024659386	338.39984	124.42747	2.503756	11.122769	225.09515	8.6190128	2.6029999	-1.599	2.6029999	-1.599	0.13369189	0.21388368	0.96817726	0.35599262	0.0071633593	0.031822745	0.64400738	0.024659386	338.39984	124.42747	2.503756	11.122769	225.09515	8.6190128	0.13369189	0.21388368	17.811199	8.909091	4.9886622	13.380568	6.599102	3.6557429	3.8391187	53.545033	31.452969	9.4583588	1	0	1	0	17	9.4210396	0	0	0	292.95844	22.152838	0	2.2644	14.124202	18.439579	0	39.365837	3.185575	65.794373	0	163.50577	18.868406	23.254179	9.3271704	3.1243138	29.439466	0	8.0001755	4.7171016	196.09665	39.365837	65.794373	31.49	0.67491132	349.52261	459.94339	3.783	25.436352	-160.21492	-1176.8203	230.33061	-10.36716	10.36716	-4.0822001	73.90062	7.7936196	20.61521	63.346184	0.0041622785	-48.815739	0.44403714	4.1897993	0.3201291	-1.8771781	42.730972	25.652714	-160.61166	-1171.6674	215.17476	-10.36486	10.36486	-4.2502699	5.8530822	5615.8662	4.2533665	25.453102	-147.11975	-1154.3702	206.27751	-10.32939	10.32939	-4.5508399	625.46368	461.98846	163.4752	608.07245	17.391224	1202.556	261.39685	298.51328	941.15912	0.73863357	0.26136643	0.97219467	0.027805328	1.9226632	0.41792491	374.94183	0.92788488	0.064491346	4.1439662	2.2081046	1.0523663	334.54688
1	Clc1ccc(cc1)C(=O)NCCc1ccc(OC(C)(C)C(=O)O)cc1	186	16	0.5	1	8	3.7946057	8.932725	1882	35	12	44	70.793747	1.6089487	19	10	0.22222222	12	45	2	10	0.22222222	31	0	14.799902	11.533015	8.1874084	5.9962878	0	360.81699	25	0	19	1	0	0	1	4	0	0	26	18.449383	13.03517	11.775694	7.7962432	-1	0.41335541	5.7004399	124	1.5950783	1.6021632	-2.6021631	0.15732335	0.21015276	62.574471	57.290108	0	8.6190128	0	12.949531	0	121.93463	54.091755	0	0	0	13.566921	29.774488	0.84398335	0.60800231	0.12012555	0.15601662	0.39199767	0.035891071	304.50998	219.3678	43.341408	56.290939	141.43312	12.949531	1.6	-2.6029999	1.6	-2.6029999	0.1575	0.21014215	0.84398335	0.60800231	0.12012555	0.15601662	0.39199767	0.035891071	304.50998	219.3678	43.341408	56.290939	141.43312	12.949531	0.1575	0.21014215	21.301775	9.7962961	6.9101725	16.747608	7.6194797	5.331418	5.1043224	52.597069	26.640932	9.7528505	1	2	0	1	17	40.700764	27.133842	0	5.6825762	259.91162	38.620304	0	2.2460699	71.693985	6.7227917	23.862217	18.439579	30.233366	18.868406	0	144.64609	0	111.04411	9.3985205	90.407776	10.999887	18.01075	11.614578	3.5006065	160.01389	25.162371	105.80067	78.459999	0.77722108	360.8009	464.23984	4.1240001	35.419609	-197.63693	-1295.1438	-147.07539	-4.5995002	4.5995002	0.75139999	79.658279	9.084693	1.8027368	49.687687	0.10068186	-64.990036	1.2475047	5.4471364	1.3125533	14.090577	47.884949	35.366802	-197.26079	-1283.3286	-134.88263	-4.5287099	4.5287099	0.51586998	8.4154062	11773.335	5.7122378	36.603695	-182.08038	-1270.8455	-154.84077	-4.48669	4.48669	0.65959001	636.45325	321.9556	314.49768	526.2677	110.18559	515.12897	818.63745	7.4579291	303.50848	0.50585896	0.49414101	0.82687563	0.17312439	0.80937433	1.286249	379.24188	1.0812515	0.048149232	4.8712883	1.3444641	1.0689036	333.70312
1	O=C(NO)Cc1ccc(OCCCC)cc1	153	12	0.5	1	6	3.2935269	7.6353159	538	18	6	32	48.225563	1.5070488	16	8	0.25	6	32	1	8	0.25	25	0	9.3625727	7.6378284	5.3866282	4.2355809	0	222.26399	16	0	12	0	0	0	1	3	0	0	16	11.803119	8.3889055	7.7575502	5.1565967	-1	0.54356444	5	70	2.096333	1.1699264	-2.1699264	0.18378131	0.35049406	38.388474	57.703442	8.6190128	0	12.949531	0	0	35.419662	51.958797	0	0	0	13.566921	24.808857	0.78914458	0.51662546	0.15765595	0.21085542	0.48337451	0.053199463	192.08939	125.75423	38.375778	51.32531	117.66046	12.949531	1.1670001	-2.1700001	1.1670001	-2.1700001	0.18423307	0.35069126	0.78914458	0.51662546	0.15765595	0.21085542	0.48337451	0.053199463	192.08939	125.75423	38.375778	51.32531	117.66046	12.949531	0.18423307	0.35069126	14.0625	8.1440439	5.7777777	10.89325	6.1917849	4.3313136	4.2155414	35.294689	20.663313	6.2604241	1	1	0	1	10	30.532444	16.965525	0	10.885262	164.33493	23.911806	0	2.02197	25.472586	5.2587838	23.862217	63.731926	3.185575	18.868406	0	70.572739	37.736813	38.569443	6.2058702	23.862217	10.999887	57.278366	8.4290028	0	127.17796	26.185041	33.326015	61.389999	0.72499788	243.4147	306.57193	2.819	22.209639	-126.81329	-701.93109	-87.04908	-2.42434	2.42434	3.1647	37.925194	8.8513088	3.0660439	29.939117	0.0025421309	-62.945965	0.47851399	2.390914	0.20083289	-3.7371998	26.873072	23.184471	-127.22606	-697.68958	-78.428612	-2.2339301	2.2339301	2.7667799	5.3381286	3491.572	3.9634733	22.476183	-117.55802	-688.20105	-84.374283	-2.1968601	2.1968601	3.0348699	478.88892	297.03323	181.8557	377.01199	101.87694	346.63779	394.62686	115.17752	47.989098	0.62025493	0.37974507	0.78726393	0.21273606	0.72383749	0.82404679	266.11136	0.98660672	0.030631129	4.0077896	1.2977395	0.70143336	225.28125
1	O=C(Nc1c(C)cccc1C)C1N(CCCC1)CCCC	107	11	0.45454547	0.83333331	6	3.2073617	8.4986582	958	31	6	50	64.252708	1.2850542	29	9	0.17647059	6	51	1	9	0.17647059	44	0	13.667397	12.259149	8.3479528	6.648047	0	289.44299	21	0	18	0	0	0	2	1	0	0	22	15.242276	12.957819	10.130229	7.5865521	1	0.46827638	5.4594316	102	1.9147912	2.3819046	-1.3819045	0.14652701	0.23669638	96.443199	56.242352	4.2653861	11.764974	0	12.949531	8.6190128	68.016373	64.213699	0	0	0	13.566921	0.13689101	0.89509094	0.43404499	0.040758669	0.10490908	0.56595498	0.064150408	300.94598	145.93388	13.703812	35.272354	190.28445	21.568544	2.385	-1.383	2.385	-1.383	0.14633124	0.23644252	0.89509094	0.43404499	0.040758669	0.10490908	0.56595498	0.064150408	300.94598	145.93388	13.703812	35.272354	190.28445	21.568544	0.14633124	0.23644252	17.355371	8.5850182	4.7333822	14.345784	7.0242829	3.8426201	4.7985163	54.018997	34.641003	8.8432302	1	0	1	1	16	13.566921	0	0	5.6825762	266.40894	19.649082	0	2.47944	3.1243138	23.269535	27.844185	36.879158	6.37115	0	0	52.929554	94.342026	102.73479	8.7789402	26.98653	0	0	10.353119	20.767498	147.27158	42.137939	99.978043	33.540001	0.64697754	336.21835	447.3772	4.0320001	9.8169203	-148.87369	-1162.0408	98.444839	-11.61177	11.61177	-3.7151699	68.278893	8.9763556	14.656144	54.497372	0.1711795	-46.327774	1.2448559	6.2104349	0.33707348	-2.8213079	39.841228	10.079635	-149.28697	-1148.46	136.90369	-11.65705	11.65705	-4.1044302	2.5376649	4052.7603	3.7419152	9.7644224	-138.45496	-1141.6433	98.51873	-11.80806	11.80806	-4.0771899	585.34528	429.28873	156.05656	571.69843	13.646854	1023.8536	215.82622	273.23218	808.0274	0.73339403	0.26660597	0.97668582	0.023314195	1.7491447	0.36871609	358.91937	0.88641745	0.19070861	3.2876136	2.1250622	1.4357073	326.53125
1	Oc1ccc2CC3N(CCC45c2c1OC4C1(OC)CCC35CC1C(O)(C)C(C)(C)C)CC1CC1	209	10	0.5	1	5	3.1431215	9.9545603	2624	86	6	76	99.483711	1.3089962	42	12	0.14634146	6	82	0	12	0.14634146	76	0	21.538986	19.328062	13.658262	11.163068	0	468.65799	34	0	29	0	0	0	1	4	0	0	40	23.88854	19.896976	16.016588	11.912251	1	0.36294666	6.321928	220	1.4184848	3.3059435	-2.3059435	0.10546359	0.16824074	161.83109	73.303894	24.967928	0	20.648346	0	8.6190128	78.926224	68.49794	0	0	0	0	20.542593	0.891087	0.36727127	0.044917844	0.108913	0.6327287	0.063995168	407.52707	167.96675	20.542593	49.809952	289.37027	29.267359	3.309	-2.306	3.309	-2.306	0.10546993	0.16825671	0.891087	0.36727127	0.044917844	0.108913	0.6327287	0.063995168	407.52707	167.96675	20.542593	49.809952	289.37027	29.267359	0.10546993	0.16825671	23.141251	6.8963265	2.4860208	21.55414	6.4090734	2.3067651	4.0630021	83.35331	51.066692	12.970335	3	0	1	2	27	2.503756	0	0	0	360.15991	19.420795	27.133842	2.99667	64.894653	0	21.450506	36.879158	15.192742	54.252274	0	35.286369	113.21043	143.79091	12.93233	14.124202	61.77034	8.8215923	27.308624	0	167.3652	36.879158	168.68793	63.360001	0.70208937	457.33704	667.51904	4.8249998	13.924605	-250.31967	-2691.3933	37.215279	-11.39999	11.39999	-3.48999	195.67815	28.753098	17.414385	98.006088	0.51258475	-50.5471	2.3770745	21.246836	2.0840588	44.782463	80.591705	13.832088	-251.02147	-2647.3501	113.86918	-11.37811	11.37811	-3.7557499	4.0512123	7117.5762	3.8970687	13.813553	-234.75409	-2658.1389	27.242701	-11.55204	11.55204	-3.94855	686.48718	523.82874	162.65843	624.68982	61.797348	1733.3494	375.09033	361.17032	1358.2589	0.76305687	0.23694314	0.90998036	0.090019673	2.524955	0.54639089	480.38077	0.97618014	0.19215909	3.0225532	2.6923966	1.324965	480.09375
1	O=C(OCCO)NCc1ccccc1	40	10	0.5	1	5	3.0873685	7.2574291	367	14	6	27	42.302078	1.5667436	13	7	0.25925925	6	27	1	7	0.25925925	20	0	7.7717819	6.0080719	4.3809414	2.7642369	0	195.218	14	0	10	0	0	0	1	3	0	0	14	10.225768	6.8115549	6.8256984	3.7247448	0	0.59167278	4.8073549	60	2.0129414	1.5817783	-1.5817783	0.22822648	0.2482814	13.192325	76.821831	0	8.6190128	10.324173	0	19.199511	2.2085397	61.274521	0	0	13.566921	2.503756	7.9044313	0.7518782	0.40562186	0.11119405	0.24812183	0.59437811	0.13692777	162.11623	87.458168	23.975109	53.498791	128.15686	29.523684	1.5829999	-1.582	1.5829999	-1.582	0.22804801	0.24841972	0.7518782	0.40562186	0.11119405	0.24812183	0.59437811	0.13692777	162.11623	87.458168	23.975109	53.498791	128.15686	29.523684	0.22804801	0.24841972	12.071428	7.3125	5.480969	8.9811068	5.3041382	3.8987348	3.4026451	29.774309	17.745691	5.3875427	2	0	0	2	9	13.566921	0	0	5.6825762	145.66747	21.703266	13.566921	1.1715	43.395977	7.3166366	10.999887	41.852516	3.185575	0	0	88.215919	0	42.301796	5.19205	34.862103	25.385227	18.01075	3.185575	0	106.6555	49.169155	0	58.560001	0.74160767	215.61502	263.23621	0.92299998	4.31566	-113.95635	-581.67474	-109.80262	-9.9381199	9.9381199	-0.01151	19.206497	1.8994948	-3.5421393	16.56933	0.0079753119	-1.7463043	0.032204572	1.5927601	0.26813474	-0.89526796	20.111469	4.1666775	-114.34032	-578.27802	-107.79426	-9.6750097	9.6750097	-0.14902	0.39896899	2506.0129	3.5828755	4.0795078	-105.31219	-569.00305	-104.45179	-9.6399498	9.6399498	-0.12551001	433.86209	293.17865	140.68347	331.55536	102.30676	464.10178	222.56125	152.49516	241.54054	0.67574149	0.32425848	0.7641952	0.23580478	1.0696988	0.51297694	232.31932	1.010347	0.082762778	3.6021516	1.0935117	1.0362858	193.21875
1	O=C1NC(=O)C(CC=C)(CC(C)C)C(=O)N1	138	7	0.42857143	0.75	4	2.593709	7.746243	402	26	0	32	51.191364	1.5997301	16	6	0.1875	0	32	4	7	0.21875	28	0	9.5007658	7.276021	5.1989245	3.5865521	0	224.25999	16	0	11	0	0	0	2	3	0	0	16	12.344935	7.9307213	7.4195566	4.0545125	0	0.54356444	5	78	2.8831143	1.7477752	-1.7477752	0.18824245	0.15890686	46.919247	12.796158	0	17.238026	25.899061	0	17.440542	17.402626	49.750259	22.301268	0	13.566921	27.407623	0	0.66371423	0.52021295	0.16342638	0.33628577	0.47978702	0.17285939	166.40758	130.4287	40.974545	84.314148	120.29304	43.339603	1.745	-1.751	1.745	-1.751	0.18853869	0.15876642	0.66371423	0.52021295	0.16342638	0.33628577	0.47978702	0.17285939	166.40758	130.4287	40.974545	84.314148	120.29304	43.339603	0.18853869	0.15876642	14.0625	5.5576558	3.0297265	10.322754	3.9874763	2.1365933	2.5726085	34.634689	21.685312	5.9697442	3	0	0	2	8	40.700764	0	0	11.365152	137.85938	43.339603	0	0.96100003	36.0215	15.347524	47.724434	0	4.4107962	0	0	17.643185	37.736813	122.61504	5.8383398	71.586647	0	40.432297	0	0	55.379993	15.347524	98.752823	75.269997	0.75020915	250.72173	298.92996	1.48	1.4275301	-130.27928	-813.45093	-107.82961	-10.64858	10.64858	-0.13232	29.100067	10.220809	-11.710886	7.0936399	0.074740559	-5.1303639	0.34974712	3.1505082	0.60447967	8.2106237	18.804525	1.6182815	-130.71068	-804.59906	-99.384361	-10.56357	10.56357	-0.086220004	0.20610209	1563.6637	2.6405582	1.5238274	-119.53001	-794.18188	-121.42372	-10.6418	10.6418	-0.26508999	424.25485	252.66223	171.59262	323.50449	100.75039	440.8956	300.45868	81.069618	140.43692	0.5955435	0.40445647	0.76252389	0.2374761	1.0392234	0.70820326	252.78276	1.0362169	0.23249261	2.3903525	1.4787484	1.1525679	216.42188
1	O=C(O)CCCCCNC(=O)c1cc(OC)c(OC)c(OC)c1	121	14	0.5	1	7	3.6081007	8.7124567	1426	32	6	45	69.516121	1.5448027	22	14	0.31111112	6	45	2	14	0.31111112	37	0	13.639724	10.690234	7.3112969	4.2582541	0	324.353	23	0	16	0	0	0	1	6	0	0	23	17.242277	11.413849	11.027606	5.0412416	-1	0.42622864	5.523562	104	2.3370676	1.9337144	-2.9337144	0.13042839	0.18741453	147.7562	46.919247	25.375559	8.6190128	0	12.949531	0	50.613747	8.701313	0	0	0	13.566921	34.782001	0.82450229	0.30824238	0.13842314	0.1754977	0.69175762	0.037074555	287.98508	107.66399	48.348923	61.298454	241.61954	12.949531	1.9349999	-2.934	1.9349999	-2.934	0.13023256	0.1874574	0.82450229	0.30824238	0.13842314	0.1754977	0.69175762	0.037074555	287.98508	107.66399	48.348923	61.298454	241.61954	12.949531	0.13023256	0.1874574	21.043478	11.536266	7.1836734	16.957361	9.1989136	5.6826377	6.7821431	48.741447	33.332554	8.5461578	1	2	0	1	11	40.700764	27.133842	0	5.6825762	224.3343	60.544857	0	0.7525	93.693756	6.7227917	23.862217	18.439579	27.047791	106.1516	0	35.286369	75.473625	15.730285	8.1906204	90.407776	32.999664	18.01075	18.915859	0	110.75999	25.162371	106.1516	96.919998	0.75797516	349.28354	427.92035	1.68648	36.170876	-194.37749	-1253.0027	-254.0181	-4.2635698	4.2635698	1.0762	70.123917	18.01568	1.9630209	43.567642	0.10752063	-68.809082	1.596082	3.2424724	0.6196034	3.5945184	41.604622	37.878941	-195.09441	-1240.4897	-244.49579	-4.1367302	4.1367302	0.89934999	7.8071966	8446.7715	5.1031275	37.047684	-180.42125	-1231.2118	-253.58234	-4.22439	4.22439	0.99646002	618.87927	471.77823	147.10106	491.7572	127.12209	912.89087	431.59451	324.67715	481.29633	0.76231056	0.23768944	0.7945931	0.20540693	1.475071	0.69738078	368.85626	1.0403744	0.026580323	4.6087108	1.9158974	0.75137991	311.76562
1	O=C(N)N1c2ccccc2C=Cc2ccccc12	190	7	0.42857143	0.75	4	2.6019619	8.0982037	521	33	12	30	43.583809	1.4527936	12	2	0.0625	12	32	2	2	0.0625	18	0	9.706315	8.2735023	5.7290039	4.5653839	0	236.274	18	0	15	0	0	0	2	1	0	0	20	12.53517	9.957819	8.7708569	6.6161566	0	0.53921634	5.321928	96	1.8639469	1.3874395	-1.3874395	0.23431435	0.25320071	0	56.052963	0	17.238026	0	0	17.440542	28.926888	98.03923	0	0	13.566921	0	6.6511192	0.84171456	0.61864001	0.084979855	0.15828541	0.38136002	0.073305562	200.25711	147.18416	20.21804	37.658585	90.731529	17.440542	1.387	-1.388	1.387	-1.388	0.23431867	0.25288185	0.84171456	0.61864001	0.084979855	0.15828541	0.38136002	0.073305562	200.25711	147.18416	20.21804	37.658585	90.731529	17.440542	0.23431867	0.25288185	13.005	5.5510206	2.5246549	8.2133408	3.4000528	1.5114913	1.551433	37.403515	15.396484	7.0657024	1	0	0	1	12	13.566921	0	0	17.742489	162.50203	30.839645	0	3.3872001	36.0215	4.8299561	0	0	6.37115	0	0	141.14548	35.286369	29.375711	7.3534398	23.862217	0	3.1243138	6.37115	38.410683	141.14548	40.116325	0	46.330002	0.71363193	237.9157	331.08664	2.9679999	3.5648005	-122.21201	-786.30139	52.514969	-8.51472	8.51472	-0.44514999	92.429001	7.9069657	-5.4710755	41.260597	0.39443406	-2.7115748	1.4632531	5.1278796	0.35354605	36.275871	46.731674	3.489881	-122.37874	-783.89319	44.161152	-8.6498404	8.6498404	-0.55129999	0.46858943	1901.9395	2.8372028	3.5723033	-111.83054	-766.23108	38.508911	-8.6334295	8.6334295	-0.60295999	434.04242	245.44551	188.59692	388.91324	45.1292	340.43292	261.77252	56.848591	78.6604	0.56548738	0.43451265	0.89602584	0.10397417	0.78433096	0.60310352	251.02408	1.0220016	0.18259504	2.5477822	1.8083487	1.0886965	231.1875
1	O=C(Oc1cccc2ccccc12)NC	142	8	0.5	1	4	2.7514255	7.5171309	362	21	10	26	39.138134	1.5053129	11	4	0.14814815	11	27	1	4	0.14814815	15	0	8.3579483	7.0414519	4.6837397	3.3213673	0	201.22499	15	0	12	0	0	0	1	2	0	0	16	10.673362	8.2591486	7.3088617	4.7996597	0	0.59002918	5	74	1.9302522	1.219066	-1.219066	0.29980525	0.27458984	38.243385	38.316223	0	8.6190128	0	0	19.199511	14.463444	73.529427	0	0	13.566921	2.503756	0.13689101	0.83024585	0.49957404	0.077704862	0.16975416	0.50042599	0.092049301	173.17149	104.20043	16.207567	35.407078	104.37814	19.199511	1.2180001	-1.219	1.2180001	-1.219	0.29967159	0.27481541	0.83024585	0.49957404	0.077704862	0.16975416	0.50042599	0.092049301	173.17149	104.20043	16.207567	35.407078	104.37814	19.199511	0.29967159	0.27481541	11.484375	5.3650794	2.7654321	7.7298808	3.4974167	1.7556995	1.8023076	31.158724	15.559277	5.9041262	1	0	0	1	10	13.566921	0	0	5.6825762	148.976	30.161787	0	2.5580001	29.010639	7.3166366	0	0	0	32.897186	0	128.64822	0	29.105644	5.9031701	23.862217	10.999887	18.01075	5.2434282	5.1459289	123.50229	7.3166366	32.897186	38.330002	0.7241621	208.57857	277.87286	2.7030001	2.0222507	-109.91441	-613.8761	-25.19298	-8.6686602	8.6686602	-0.42511001	39.558331	5.8539348	-3.125742	28.551237	0.035112102	-1.9443232	-0.32965612	3.8350425	0.1317071	1.6126595	31.676979	1.8539271	-110.17081	-610.75452	-34.206558	-8.6135302	8.6135302	-0.5284	0.091032095	1636.4656	2.8517568	2.0252876	-101.47882	-599.84656	-32.853909	-8.8090801	8.8090801	-0.53452998	416.39688	264.19745	152.19945	376.77454	39.62236	321.79248	185.53113	111.99799	136.26135	0.63448465	0.36551532	0.9048447	0.095155276	0.77280235	0.4455632	229.39616	1.0105461	0.042622916	2.9168568	1.7442776	0.60219431	199.125
1	[S+2]([O-])([O-])(NC(=O)NCCCC)c1ccc(N)cc1	144	12	0.5	1	6	3.2596884	8.0108662	685	23	6	34	61.410213	1.8061827	16	9	0.2647059	6	34	1	9	0.2647059	27	0	10.904775	6.9307213	7.0085282	3.5284741	0	270.33301	18	0	11	0	0	0	3	3	0	1	18	13.596012	7.6817985	8.4535255	4.3400998	-1	0.50325835	5.1699252	84	2.3395255	1.218459	-2.2184589	0.23712528	0.28019539	69.597832	27.167152	17.238026	0	0	4.1846013	0	50.569363	57.417835	0	32.016521	0	0	20.354931	0.91190141	0.57569844	0.073075585	0.088098586	0.42430156	0.015023002	254.00673	160.35866	20.354931	24.539532	118.18761	4.1846013	1.22	-2.2179999	1.22	-2.2179999	0.23688525	0.28043282	0.91190141	0.57569844	0.073075585	0.088098586	0.42430156	0.015023002	254.00673	160.35866	20.354931	24.539532	118.18761	4.1846013	0.23688525	0.28043282	16.055555	7.5555553	5.6804733	13.630599	6.3484287	4.7365122	4.8073826	38.634689	26.245312	6.9929562	1	3	0	2	9	53.658649	40.091728	0	23.425066	148.74353	34.245701	0	1.8408999	50.90794	53.001644	6.6407428	18.439579	0	1.5507339	0	86.977737	37.736813	59.944977	6.9705901	72.033905	0	35.96648	0	2.7567475	141.20674	23.269535	39.966759	89.260002	0.80887723	278.54626	334.2077	1.124	9.4395313	-147.75684	-881.45758	-133.32516	-5.7783799	5.7783799	3.4201701	26.747772	15.399545	-9.6135588	14.595658	0.021125844	-67.043205	-0.021200497	2.208698	1.6898612	-5.4560537	24.209217	8.6734314	-149.46245	-876.9975	-8.0666304	-5.93401	5.93401	2.7864101	2.9256361	3736.3621	3.7177052	7.7086325	-134.70676	-852.22137	-146.53809	-5.1693401	5.1693401	3.06182	512.51471	309.45059	203.06413	481.77261	30.742113	377.52972	450.39624	106.38647	72.866516	0.60378867	0.3962113	0.9400171	0.059982888	0.73662221	0.8787967	294.12326	1.1105534	0.074314021	4.0509839	1.4755708	1.1043224	243.42188
1	O=C(OCC(C)(COC(=O)NC(C)C)CCC)N	92	10	0.5	1	5	3.1839283	8.0393486	692	20	0	42	63.418682	1.5099686	24	15	0.36585367	0	41	2	15	0.36585367	39	0	11.616121	8.905777	6.1436648	3.9224675	0	260.33398	18	0	12	0	0	0	2	4	0	0	17	14.181798	9.0604782	8.2875118	3.9224675	0	0.48445687	5.0874629	78	4.1604595	2.0574675	-2.0574675	0.17540559	0.16806903	71.392136	51.229515	0	25.857038	0	0	38.399021	46.196667	46.196667	0	0	27.133842	5.0075121	6.7880106	0.75698215	0.41270438	0.12234228	0.24301787	0.58729565	0.12067559	240.87202	131.32271	38.929363	77.328384	186.87772	38.399021	2.0569999	-2.0580001	2.0569999	-2.0580001	0.17549829	0.16812439	0.75698215	0.41270438	0.12234228	0.24301787	0.58729565	0.12067559	240.87202	131.32271	38.929363	77.328384	186.87772	38.399021	0.17549829	0.16812439	18	8.9917355	9.6000004	15.225525	7.5257559	7.9721465	6.3657546	42.531033	31.984968	6.9094276	2	0	0	2	10	27.133842	0	0	23.425066	200.06729	43.406532	0	2.0227001	50.90794	14.633273	25.981745	41.852516	0	0	0	0	37.736813	181.02849	6.8170099	69.724205	0	18.01075	3.9819686	32.897186	37.736813	56.48579	133.30406	90.650002	0.7197808	318.20041	361.68509	1.898	4.0059915	-154.57635	-1017.6384	-203.548	-10.16893	10.16893	1.31392	19.150839	6.0341177	-9.8959265	11.678236	0.010794357	-1.3585353	0.18332607	3.1578193	0.5587163	-1.9134545	21.574163	3.7041361	-155.21207	-1006.2733	-176.16803	-10.44998	10.44998	1.5412101	0.17477584	3206.1106	3.5093267	4.0319409	-142.80022	-997.10223	-199.71629	-9.7055597	9.7055597	0.94080001	534.23944	391.01602	143.2234	442.06516	92.174255	804.31995	294.75375	247.79262	509.56619	0.7319116	0.26808843	0.82746637	0.1725336	1.5055422	0.55172598	323.55392	0.96722257	0.082322344	3.3677371	1.9775126	0.96626675	269.15625
1	O=C1Oc2ccccc2CN1CC(=O)N	203	8	0.5	1	4	2.764287	7.5120664	360	21	6	25	42.902954	1.7161182	10	3	0.11538462	6	26	2	3	0.11538462	18	0	7.9729233	5.7236147	4.4956913	2.534457	0	206.20099	15	0	10	0	0	0	2	3	0	0	16	10.836499	6.5520415	7.1647038	3.4663265	0	0.59002918	5	76	1.9357467	1.64844	-1.64844	0.22385284	0.22346862	2.2085397	55.773933	13.192325	17.238026	12.949531	0	19.199511	12.254904	36.764713	0	0	13.566921	16.070677	6.6511192	0.66756839	0.41437924	0.17626989	0.33243158	0.58562076	0.15616171	137.43243	85.308334	36.288715	68.437759	120.56187	32.14904	1.65	-1.648	1.65	-1.648	0.22363636	0.22330096	0.66756839	0.41437924	0.17626989	0.33243158	0.58562076	0.15616171	137.43243	85.308334	36.288715	68.437759	120.56187	32.14904	0.22363636	0.22330096	11.484375	4.8884296	2.7654321	7.8226671	3.2282801	1.780152	1.683584	28.87393	16.08407	5.3575211	2	0	0	1	7	27.133842	0	0	17.742489	106.04153	43.111317	0	0.75269997	43.897076	15.699734	23.862217	18.439579	3.185575	0	0	70.572739	0	47.545223	5.22754	47.724434	14.124202	0	8.4290028	32.897186	89.012314	31.014997	0	72.629997	0.79835027	205.87019	258.28384	0.26899999	3.2758555	-121.10956	-658.99377	-77.894974	-9.6326199	9.6326199	-0.24812999	45.826958	12.917034	-4.5203676	21.823521	0.074335687	-3.8041241	-0.0030767459	2.2780347	3.4289269	8.7371073	26.343889	3.1299231	-121.44596	-655.02362	-82.027191	-9.5534	9.5534	-0.47383001	0.59651172	1679.155	2.8536456	2.6588514	-110.33637	-642.56323	-89.721832	-9.6784801	9.6784801	-0.32574999	387.88702	241.00807	146.87894	282.45984	105.42716	397.66333	242.05649	94.129143	155.60684	0.6213358	0.37866423	0.72820133	0.27179864	1.0252041	0.62403864	212.59616	1.1008395	0.068568587	2.7873902	1.356563	0.72989494	187.3125
1	O=C(Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C)N(CC)CC	110	15	0.46666667	0.875	8	3.7279716	9.1963043	2154	37	6	61	89.607788	1.4689802	34	19	0.3114754	6	61	2	19	0.3114754	53	0	17.334351	14.137828	9.4309759	6.2187438	0	380.509	27	0	20	0	0	0	3	4	0	0	27	20.61252	14.913849	12.567899	7.1077204	1	0.38094658	5.7548876	128	2.5030448	3.4549382	-2.4549382	0.10047963	0.15636189	129.13123	57.532902	18.097254	17.077532	10.324173	0	34.67857	149.25078	0	0	0	13.566921	13.566921	10.408187	0.81803679	0.41176942	0.082758322	0.18196318	0.58823055	0.099204853	371.08969	186.7928	37.54203	82.544769	266.84167	45.002743	3.4560001	-2.4549999	3.4560001	-2.4549999	0.10040509	0.15641548	0.81803679	0.41176942	0.082758322	0.18196318	0.58823055	0.099204853	371.08969	186.7928	37.54203	82.544769	266.84167	45.002743	0.10040509	0.15641548	25.037037	11.869978	9.3599997	20.443108	9.6119432	7.5328455	7.2777028	64.37896	43.641037	10.666418	3	0	1	2	16	27.133842	0	5.6825762	11.365152	317.50024	43.56089	13.566921	1.8645	54.395866	31.652632	6.4686494	76.244995	27.047791	0	0	52.929554	0	231.81848	10.64334	47.724434	57.52018	0	14.897653	20.767498	52.929554	86.762558	199.95609	95.480003	0.69590724	453.63446	546.78119	1.8099999	19.267786	-213.60506	-1685.3633	-8.9160099	-10.78295	10.78295	-3.3884499	79.602119	12.704449	-1.149137	49.879128	0.092936397	-45.622116	1.4067818	4.6947298	2.3823707	10.824095	51.028263	21.037268	-214.33838	-1663.1107	29.693211	-10.80345	10.80345	-3.8499501	4.8707604	10218.243	5.1820984	19.615393	-197.31975	-1656.7019	-21.983311	-10.68137	10.68137	-3.8115101	718.35516	522.61584	195.73932	626.03241	92.322784	1806.1604	480.54001	326.87656	1325.6205	0.72751737	0.27248263	0.87148029	0.12851968	2.5143001	0.6689449	457.97626	0.95545256	0.045236498	5.5296054	1.6820077	1.1760848	398.25
1	Clc1ccccc1C(O)(CCN(C)C)c1ccccc1	120	8	0.5	1	4	2.8801014	8.392066	760	31	12	41	57.934097	1.4130268	21	8	0.19047619	12	42	0	8	0.19047619	30	0	12.691473	10.610366	7.2356939	5.0915871	0	290.814	20	0	17	1	0	0	1	1	0	0	21	14.587576	12.010225	9.537529	6.8972301	1	0.48464775	5.3923173	100	2.1294084	2.3298657	-1.3298656	0.14935133	0.28502092	23.960371	132.18126	0	0	10.324173	0	8.6190128	14.463444	127.62118	0	0	0	0	7.7675405	0.91779721	0.461173	0.023904759	0.082202785	0.538827	0.058298029	298.22626	149.85216	7.7675405	26.710726	175.08482	18.943186	2.3299999	-1.329	2.3299999	-1.329	0.14935622	0.28517681	0.91779721	0.461173	0.023904759	0.082202785	0.538827	0.058298029	298.22626	149.85216	7.7675405	26.710726	175.08482	18.943186	0.14935622	0.28517681	16.371881	7.3198571	4.0233746	13.722549	6.0746164	3.3146901	4.1679616	48.004654	24.697348	8.5474205	1	0	1	1	18	0	0	0	0	284.70215	0	13.566921	2.4482999	28.509541	0	0	18.439579	6.37115	65.794373	0	162.28926	18.868406	39.148643	8.3644505	3.1243138	25.385227	0	6.37115	3.5006065	177.65706	18.439579	104.94302	24.67	0.7054224	324.93698	412.25513	4.2680001	13.831882	-145.68045	-1044.1886	151.78452	-12.05795	12.05795	-3.7684901	85.626175	7.1189313	18.881258	67.098007	0.0074646831	-49.281044	0.62646824	8.0543747	0.54143476	2.7209303	48.216751	15.027828	-145.10043	-1028.2687	188.01112	-11.91635	11.91635	-4.0233898	3.7290928	3144.1313	3.2880824	14.104534	-134.56459	-1025.6401	152.66975	-12.00287	12.00287	-4.2807999	532.9812	350.03528	182.94591	498.69058	34.290627	815.58221	243.13512	167.08939	572.44714	0.65674978	0.34325022	0.93566263	0.064337403	1.5302271	0.45617953	331.43146	0.96953148	0.1719202	2.8112328	2.1353824	1.1656288	299.95312
1	Clc1ccc(Nc2[nH0]c[nH0]c(N)[nH0]2)cc1	233	9	0.44444445	0.80000001	5	2.9573281	7.4783926	396	18	12	23	39.902958	1.7349113	8	3	0.125	12	24	0	3	0.125	12	0	8.4396362	4.8867512	4.5878139	1.8213673	0	221.651	15	0	9	1	0	0	5	0	0	0	16	10.673362	5.8449349	7.2371836	2.6329932	0	0.59002918	5	74	1.7295995	1.3471688	-1.3471688	0.15588719	0.20074692	11.219297	17.061544	51.359352	0	31.363148	0	0	49.019615	29.581947	0	5.6825762	11.502043	6.6511192	0	0.76800901	0.47993344	0.085050166	0.23199101	0.52006656	0.14694084	163.92433	102.4373	18.153162	49.516312	111.00334	31.363148	1.347	-1.347	1.347	-1.347	0.155902	0.20044543	0.76800901	0.47993344	0.085050166	0.23199101	0.52006656	0.14694084	163.92433	102.4373	18.153162	49.516312	111.00334	31.363148	0.155902	0.20044543	11.484375	5.3650794	3.5	8.1166992	3.687885	2.3513241	1.9955635	28.854343	13.125656	5.7356901	3	0	0	2	7	17.047728	0	0	23.425066	122.12619	38.062698	0	1.8771	32.897186	68.36734	0	0	0	0	0	90.858871	0	45.703579	5.9314098	0	50.35659	0	0	28.06629	120.25546	0	39.148643	76.720001	0.84107965	213.44064	263.53152	0.50999999	1.3597709	-115.75075	-596.474	92.105377	-8.7057695	8.7057695	-0.36826	39.440628	14.875208	-8.7778206	19.265118	0.000045763245	-2.7841702	-0.085946441	1.6138415	1.3869989	3.7723625	28.042936	1.6955867	-115.07673	-596.01233	57.448139	-8.89147	8.89147	-0.48469001	0.25540936	2652.6821	3.4594557	1.492136	-100.47195	-575.07355	57.678329	-8.5365696	8.5365696	-0.52240002	418.06894	232.52309	185.54585	342.01193	76.057014	313.20859	249.93027	46.977222	63.27832	0.55618358	0.44381642	0.81807542	0.18192458	0.7491793	0.5978207	224.48199	1.0968579	0.00001857767	3.0048459	1.6069672	0.012951433	202.07812
1	Clc1ccc2c([nH0]ccc2NC(C)CCCN(CC)CC)c1	87	13	0.46153846	0.85714287	7	3.4880383	8.5913696	1212	31	10	49	66.925285	1.3658221	27	11	0.22	11	50	0	11	0.22	39	0	14.580743	11.999636	8.6579418	6.0098543	0	320.888	22	0	18	1	0	0	3	0	0	0	23	15.949383	12.957819	10.634561	7.1077204	1	0.4530769	5.523562	106	1.7247424	2.2082131	-1.208213	0.15777178	0.27929142	93.035118	93.19577	8.6190128	0	0	0	8.6190128	122.66528	29.581947	0	0	0	5.8194671	0	0.96006346	0.43720919	0.016096525	0.039936539	0.56279081	0.023840012	347.09714	158.0667	5.8194671	14.43848	203.46892	8.6190128	2.204	-1.2079999	2.204	-1.2079999	0.15789473	0.27897352	0.96006346	0.43720919	0.016096525	0.039936539	0.56279081	0.023840012	347.09714	158.0667	5.8194671	14.43848	203.46892	8.6190128	0.15789473	0.27897352	18.340265	9.333333	5.5514975	16.152203	8.1674271	4.8355374	5.9964514	55.16341	33.236588	9.4980154	1	0	1	1	17	5.6825762	0	0	5.6825762	307.28412	13.399102	0	3.4198	3.1243138	34.79628	3.9819686	55.318733	0	0	0	96.004799	37.736813	141.88344	9.6323404	3.1243138	16.78553	0	3.9819686	28.985207	125.5239	55.318733	139.12669	29.360001	0.68903774	361.53561	465.70453	4.2870002	29.317154	-158.91113	-1143.7238	174.53313	-10.52427	10.52427	-3.9741299	79.707481	14.336826	17.168652	62.665665	0.032349855	-49.28447	1.1489762	6.1666675	0.50389308	-4.6429996	45.497013	29.51021	-158.39667	-1133.8884	205.687	-10.69053	10.69053	-4.2782202	6.1490202	7829.2993	4.9395194	28.612055	-145.10536	-1121.4518	167.94331	-10.57141	10.57141	-4.4382601	617.67963	414.65524	203.02437	596.42786	21.25178	913.90021	245.25345	211.63087	668.64673	0.6713112	0.3286888	0.96559417	0.034405831	1.4795699	0.39705607	380.82892	0.94487375	0.082288742	4.3789525	1.5146689	1.2561469	339.60938
1	S(CCNC(=NC#N)NC)Cc1[nH0]c[nH]c1C	141	11	0.45454547	0.83333331	6	3.3448591	7.8187537	664	18	5	34	54.757812	1.6105239	17	10	0.29411766	5	34	1	11	0.32352942	27	1	10.817842	6.6986704	6.4332452	1.6035534	0	253.354	17	0	10	0	0	0	6	0	0	1	17	12.510225	7.2675848	8.2743874	1.8189319	1	0.52255934	5.0874629	74	1.96752	2.5538168	-1.5538169	0.12666003	0.2240667	81.150696	62.455734	4.2653861	8.6190128	17.238026	8.6190128	40.472092	36.490166	0	0	19.897509	5.6825762	0.27378201	0.13689101	0.74615437	0.21900012	0.021357274	0.25384563	0.7809999	0.23248835	212.87849	62.480927	6.0932493	72.422379	222.81996	66.329132	2.552	-1.5549999	2.552	-1.5549999	0.12656739	0.22379421	0.74615437	0.21900012	0.021357274	0.25384563	0.7809999	0.23248835	212.87849	62.480927	6.0932493	72.422379	222.81996	66.329132	0.12656739	0.22379421	15.058824	9	5.9281664	11.622291	6.8240614	4.4316249	4.6653662	38.435482	25.484518	6.9653311	3	0	3	2	8	17.742489	0	17.047728	17.047728	188.51819	29.080677	11.365152	-1.283596	52.80703	18.684622	16.78553	82.905418	5.513495	32.897186	0	16.78553	0	82.779121	6.8337798	16.78553	47.844887	52.80703	21.686415	0	34.019093	37.572235	98.442741	90.5	0.75985664	285.30087	333.4234	0.36399999	14.163831	-127.57825	-749.88367	249.89769	-10.81292	10.81292	-4.6907601	15.281151	3.3381326	3.8070555	13.418729	0.0031860997	-49.837521	-0.035481341	0.7575826	1.5881664	-2.2009978	9.6116734	14.566038	-129.37575	-751.28271	233.63828	-10.94903	10.94903	-4.89675	4.3089266	4707.5078	4.3105397	14.29258	-112.67416	-724.35297	233.83141	-11.12223	11.12223	-5.13239	528.02466	403.68777	124.33685	424.20999	103.81464	1030.2112	193.34381	279.35092	836.86743	0.76452452	0.23547548	0.80339056	0.19660945	1.9510666	0.36616436	299.55551	1.0178691	0.058167197	4.2813458	1.3376912	1.0325696	248.90625
1	Fc1cc2c(N(C=C(C2=O)C(=O)O)C2CC2)cc1N1CCNCC1	266	11	0.45454547	0.83333331	6	3.1700883	8.9040213	1234	43	6	42	72.422035	1.7243342	18	3	0.06666667	6	45	3	3	0.06666667	36	0	13.126529	10.052042	8.2237902	5.0098724	0	331.34698	24	0	17	0	1	0	3	3	0	0	27	16.84457	10.982763	11.558551	6.0244045	0	0.44886449	5.7548876	134	1.5368611	2.5399098	-2.5399098	0.13651286	0.21436851	50.442524	106.24359	9.0208454	8.458519	0	0	17.238026	58.658348	0	0	0	11.908636	13.566921	27.133842	0.76923007	0.36761916	0.17381696	0.23076993	0.63238084	0.056952968	232.82384	111.26775	52.609398	69.847427	191.4035	17.238026	2.5420001	-2.54	2.5420001	-2.54	0.13650669	0.21417323	0.76923007	0.36761916	0.17381696	0.23076993	0.63238084	0.056952968	232.82384	111.26775	52.609398	69.847427	191.4035	17.238026	0.13650669	0.21417323	17.415638	6.9575	3.1283472	13.555774	5.3523192	2.3863287	3.023118	48.185272	27.714725	8.5326405	1	2	1	0	14	40.700764	27.133842	5.6825762	5.6825762	196.77762	36.56612	0	-0.72070003	66.942719	7.151619	27.844185	73.758316	27.047791	3.185575	0	61.621742	37.736813	20.473608	8.3840904	90.407776	32.970863	6.2486277	10.353119	14.634513	90.237534	80.909935	0	80.290001	0.79725885	302.67126	415.60779	1.158	46.499172	-194.50247	-1353.5697	31.91078	-6.6957302	6.6957302	-2.43238	106.30637	19.031693	17.452597	63.682091	0.43621877	-128.99066	2.8896933	5.2380166	0.9165476	15.028651	46.229496	46.268837	-194.65355	-1342.6907	43.68745	-6.40763	6.40763	-2.6399801	11.284712	4879.0986	3.8373222	47.212624	-177.54333	-1322.4496	6.1887102	-6.3424201	6.3424201	-2.98879	536.25018	343.98904	192.26112	377.84082	158.40935	874.42017	488.34326	151.72792	386.0769	0.64147121	0.35852879	0.70459807	0.29540193	1.6306198	0.91066313	328.95169	1.0893413	0.058296401	3.3870091	1.9667934	0.81778145	304.17188
1	Clc1cc(c(OC)cc1N)C(=O)NC1CCN(CC1)Cc1ccccc1	194	15	0.46666667	0.875	8	3.6783457	9.0689726	1915	39	12	51	80.003838	1.5687027	25	8	0.1509434	12	53	1	8	0.1509434	40	0	15.682076	12.154336	9.2568874	5.9854341	0	374.892	26	0	20	1	0	0	3	2	0	0	28	18.518297	13.526733	12.562881	7.6742344	1	0.41210872	5.8073549	132	1.4168875	3.0093558	-2.0093558	0.11586431	0.17359804	71.515877	114.08302	30.430351	8.6190128	0	12.949531	8.6190128	24.509808	90.856468	0	0	0	13.566921	9.2917662	0.88443702	0.3595472	0.059459429	0.11556297	0.6404528	0.056103539	340.01453	138.22496	22.858686	44.427231	246.2168	21.568544	3.013	-2.0090001	3.013	-2.0090001	0.1158314	0.17371827	0.88443702	0.3595472	0.059459429	0.11556297	0.6404528	0.056103539	340.01453	138.22496	22.858686	44.427231	246.2168	21.568544	0.1158314	0.17371827	20.727041	9.9722996	5.75	17.097244	8.1588297	4.6768703	5.3651342	58.953827	31.944176	10.501711	1	0	1	2	18	13.566921	0	0	23.425066	284.05173	30.611359	0	2.2007999	65.032143	5.2587838	3.9819686	36.879158	30.233366	35.383869	0	127.0029	37.736813	65.588394	10.42923	26.98653	10.999887	18.01075	15.596547	6.2573543	212.57587	42.137939	74.532509	68.790001	0.74100596	384.44177	505.92303	3.4690001	13.274214	-196.60677	-1462.1539	110.45941	-10.43361	10.43361	-3.7083299	98.97551	13.887559	17.581804	68.496483	0.02057942	-50.925533	0.99003267	4.7633901	0.63899833	10.817466	50.91468	14.483063	-196.18484	-1446.7704	135.93991	-10.90011	10.90011	-3.9719801	3.4689558	9272.5986	4.9733343	14.132486	-179.49255	-1433.467	109.76373	-10.49947	10.49947	-4.0799098	662.05859	456.83853	205.22005	617.35815	44.700439	1376.4545	412.28708	251.61848	964.16742	0.69002736	0.30997264	0.93248266	0.067517348	2.0790524	0.62273502	406.7764	1.0273212	0.053997699	4.6990905	1.6921924	1.0919466	364.92188
1	Clc1ccc(cc1)C(=O)c1c2ccc(OC)cc2[nH0](CC(=O)O)c1C	242	12	0.5	1	6	3.2664471	9.0199146	1424	42	15	40	65.563141	1.6390785	15	7	0.16666667	16	42	2	7	0.16666667	24	0	14.462659	11.248559	7.9680872	5.4129543	0	356.785	25	0	19	1	0	0	1	4	0	0	27	18.137465	12.853006	11.917923	7.4182515	-1	0.42433795	5.7548876	132	1.7643075	1.4477339	-2.4477339	0.1349801	0.22386868	53.430191	96.452065	0	8.458519	0	0	0	104.53201	29.581947	0	0	0	13.566921	29.637598	0.8712846	0.52826929	0.12871541	0.12871541	0.47173071	0	292.45474	177.31847	43.204517	43.204517	158.34077	0	1.446	-2.451	1.446	-2.451	0.13485478	0.22358221	0.8712846	0.52826929	0.12871541	0.12871541	0.47173071	0	292.45474	177.31847	43.204517	43.204517	158.34077	0	0.13485478	0.22358221	19.753086	8.3471403	4.1352797	14.996656	6.2590914	3.0720692	3.7546179	49.929893	23.588104	9.5857992	1	2	0	0	15	40.700764	27.133842	0	0	236.75316	47.528397	0	2.8853199	53.683231	9.0507116	23.862217	0	32.990112	35.383869	0	131.72	0	96.157661	9.3663502	90.407776	12.898981	0	14.371325	8.2177076	141.94186	7.151619	107.85853	71.360001	0.79986268	335.65924	446.05783	4.6459999	12.470923	-195.20497	-1342.2061	-113.43744	-4.8908	4.8908	1.7947201	69.30455	10.930225	0.58618248	44.535927	0.10388108	-64.21286	0.96934354	4.1305866	0.22365737	8.6345892	43.949741	13.351213	-194.77737	-1332.0378	-120.96617	-4.87567	4.87567	1.52969	4.015471	5947.7563	4.082943	12.79425	-179.39177	-1316.5211	-139.79861	-4.8902202	4.8902202	1.74719	571.09723	303.42664	267.67059	480.79346	90.303764	438.75491	656.06061	35.756039	217.30571	0.53130466	0.46869531	0.84187675	0.15812327	0.76826656	1.1487722	354.78821	1.1201491	0.098567978	3.4652891	1.9792023	1.0879462	318.51562
1	Clc1cccc(Cl)c1N=C1NCCN1	130	7	0.42857143	0.75	4	2.6489291	7.3128252	301	17	6	24	41.535606	1.7306503	10	1	0.039999999	6	25	1	2	0.079999998	18	0	8.9140511	5.1462646	5.0850172	2.2440169	0	231.106	14	0	9	2	0	0	3	0	0	0	15	9.9662552	5.8449349	6.7708569	2.9831634	1	0.61744827	4.9068904	70	1.8804293	2.0896876	-1.0896876	0.16862553	0.25171867	0	65.281845	6.6995511	0	0	25.857038	15.681574	24.509808	71.4188	0	0	0.13689101	0.27378201	0	0.80010754	0.45906606	0.0019568971	0.19989245	0.54093391	0.19793555	167.91	96.339279	0.41067299	41.949287	113.52001	41.538612	2.0910001	-1.09	2.0910001	-1.09	0.1683405	0.25137615	0.80010754	0.45906606	0.0019568971	0.19989245	0.54093391	0.19793555	167.91	96.339279	0.41067299	41.949287	113.52001	41.538612	0.1683405	0.25137615	10.515555	4.6799998	2.5344	9.3569393	4.1241765	2.2168789	2.7564051	30.167931	13.75207	5.7836137	0	0	3	0	9	0	0	17.047728	17.047728	156.22789	22.381124	0	0.30689999	52.80703	1.8990928	0	36.879158	0	0	0	59.930767	0	81.054039	5.8777099	16.78553	0	36.0215	0	9.7579603	52.929554	38.778248	78.297287	38.029999	0.86854595	209.85928	266.08377	2.8629999	6.4179525	-114.96679	-604.31525	189.65363	-13.03744	13.03744	-4.3438101	43.686901	14.064209	3.2526734	21.851639	0.36506546	-47.461735	0.33754256	2.2408724	0.90252507	4.8275733	18.598967	6.1126728	-113.44948	-598.55286	179.63966	-13.21127	13.21127	-4.4707298	1.7732583	1796.4021	2.7880218	6.692976	-101.20926	-585.29004	174.98683	-12.78262	12.78262	-4.82335	402.01102	234.71066	167.30035	341.81967	60.191357	490.78	182.35739	67.410309	308.42261	0.58384138	0.41615865	0.85027438	0.14972565	1.2208123	0.45361292	223.34312	1.1755511	0.057663817	2.8307829	1.381592	0.67976415	196.59375
1	Clc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1	82	10	0.5	1	5	3.2320347	8.0092621	704	21	6	38	60.876968	1.6020255	20	10	0.2631579	6	38	0	10	0.2631579	32	0	12.424213	8.7236147	6.6363454	4.0545306	0	293.21399	18	0	13	2	0	0	1	2	0	0	18	13.759149	9.3449354	8.2766752	4.7828231	1	0.50325835	5.1699252	86	2.2296612	2.3535445	-1.3535446	0.1475013	0.28359523	42.908222	62.052647	18.097254	0	10.324173	0	17.238026	93.007744	59.163895	0	0	0	0	10.271297	0.87915063	0.51888216	0.032809012	0.12084936	0.48111784	0.088040352	275.22977	162.44293	10.271297	37.833496	150.62032	27.562199	2.352	-1.355	2.352	-1.355	0.14753401	0.28339484	0.87915063	0.51888216	0.032809012	0.12084936	0.48111784	0.088040352	275.22977	162.44293	10.271297	37.833496	150.62032	27.562199	0.14753401	0.28339484	16.055555	6.9632001	6.6666665	16.424768	7.1332235	6.8364534	6.508975	43.279861	24.62014	7.612113	1	0	1	1	14	0	0	5.6825762	5.6825762	254.67072	10.962276	13.566921	2.1475999	54.395866	0	6.4686494	39.365837	0	0	0	59.930767	0	183.51877	7.5189199	0	54.395866	0	11.712077	7.0012131	52.929554	39.365837	178.27533	46.07	0.79003364	313.06326	371.14114	3.3269999	17.910086	-153.04408	-927.92566	54.185268	-11.44466	11.44466	-3.82271	57.683659	10.542603	6.8739314	39.783016	0.000043982669	-49.530331	0.85433143	3.4087038	1.465102	3.0949638	32.909084	18.59053	-151.75201	-916.71265	87.167809	-11.62144	11.62144	-4.14575	3.871989	5135.6865	4.1851101	17.585196	-139.87328	-911.09143	61.85503	-11.151	11.151	-4.2222199	542.52789	304.35648	238.17139	498.84381	43.684078	715.84644	322.72223	66.185097	393.12424	0.56099695	0.43900305	0.9194805	0.080519505	1.3194648	0.59484911	322.85654	1.061108	0.0504071	3.9627612	1.3032788	0.88970035	276.32812
1	Clc1ccccc1C([nH0]1c[nH0]cc1)(c1ccccc1)c1ccccc1	147	8	0.5	1	4	2.7795963	9.0805082	1225	44	23	42	56.882969	1.3543564	17	4	0.088888891	23	45	0	4	0.088888891	22	0	14.343275	12.314955	8.5553999	6.7320509	0	344.845	25	0	22	1	0	0	2	0	0	0	28	17.114674	14.830216	12.33137	9.6488485	0	0.43513325	5.8073549	134	1.7440134	1.4819903	-1.4819903	0.083224058	0.21496901	40.220116	89.483101	4.2653861	0	0	0	0	16.671984	188.89569	0	0	5.6825762	0	0	0.98353922	0.61193138	0.016460793	0.016460793	0.38806862	0	339.53629	211.25026	5.6825762	5.6825762	133.96861	0	1.483	-1.482	1.483	-1.482	0.08293999	0.21524966	0.98353922	0.61193138	0.016460793	0.016460793	0.38806862	0	339.53629	211.25026	5.6825762	5.6825762	133.96861	0	0.08293999	0.21524966	18.367348	8.3471403	3.453032	13.059077	5.8432837	2.3891439	3.052316	54.435482	22.30452	10.436326	1	0	0	0	23	5.6825762	0	0	0	327.43576	0	0	5.7145	0	18.684622	0	0	9.5567245	0	0	301.71942	0	39.148643	10.23	0	18.684622	0	9.5567245	3.5006065	298.21881	0	39.148643	17.82	0.71835619	345.21887	480.04736	6.1729999	4.8229876	-166.27393	-1324.213	189.62781	-8.8475399	8.8475399	-0.25025001	93.257515	8.6512232	1.5792503	64.926323	0.4634808	0.3162412	0.77881104	15.893346	0.1696156	2.5443296	63.347073	5.1555347	-165.55098	-1307.9004	148.93237	-8.8001699	8.8001699	-0.51008999	0.46158746	3605.4402	3.2334578	4.8992453	-152.0677	-1296.5605	125.63054	-9.2354603	9.2354603	-0.39892	553.48004	320.91748	232.56255	532.21912	21.26092	475.92062	344.65768	88.354935	131.26292	0.57981765	0.42018238	0.96158683	0.038413167	0.85986954	0.62271029	349.93726	1.010396	0.64504701	2.2699723	2.183264	1.8231242	341.29688
1	[nH0]1[nH0]c([nH0]2CCCCc12)CCN1CCN(CC1)c1ccccc1C	158	14	0.5	1	7	3.5850852	8.8261032	1535	36	11	52	69.496666	1.3364743	28	5	0.090909094	11	55	0	5	0.090909094	44	0	14.669323	12.380469	9.3618345	6.0344572	0	326.46799	24	0	19	0	0	0	5	0	0	0	27	16.35516	13.208896	11.809663	7.0436769	1	0.44886449	5.7548876	128	1.1956524	2.5530689	-1.553069	0.13649443	0.21546704	101.10475	117.3168	22.381124	0	0	0	8.6190128	50.613747	36.764713	18.842079	0	0	0	0	0.97576493	0.29867247	0	0.024235066	0.70132756	0.024235066	347.02322	106.22054	0	8.6190128	249.42169	8.6190128	2.5550001	-1.551	2.5550001	-1.551	0.13620353	0.21598968	0.97576493	0.29867247	0	0.024235066	0.70132756	0.024235066	347.02322	106.22054	0	8.6190128	249.42169	8.6190128	0.13620353	0.21598968	17.415638	8.1314831	4.0655999	14.169137	6.5525517	3.2536154	3.8685005	57.610203	37.209797	9.6351061	2	0	1	0	16	18.842079	0	0	0	279.88199	29.080677	0	1.13676	6.2486277	35.225109	0	92.197891	7.8414154	37.736813	0	70.572739	37.736813	54.522339	9.5824699	3.1243138	35.225109	3.1243138	7.8414154	2.7567475	164.48593	92.197891	33.326015	38.389999	0.67951053	355.64221	480.44583	2.4389999	5.2560916	-166.72034	-1300.8387	242.72423	-11.68406	11.68406	-3.6989	78.789383	12.449089	17.352903	55.814365	0.37618488	-47.811535	1.0596679	5.3513808	0.52132827	3.738698	38.461464	5.6240072	-167.15239	-1292.0225	222.3437	-11.79936	11.79936	-3.92519	0.76844376	7804.0674	4.8892269	6.0505748	-151.2085	-1273.7965	209.61028	-11.9548	11.9548	-4.0998602	613.26923	467.88614	145.38309	604.98645	8.2827711	1195.4491	225.48917	322.50305	969.9599	0.76293761	0.23706241	0.98649406	0.013505929	1.9493055	0.3676838	381.48703	0.94142342	0.038225528	4.776669	1.4448893	0.93390328	346.78125
1	[S+2]([O-])([O-])(Nc1ccc2[nH]c(cc2c1)C(=O)N1CCN(CC1)c1[nH0]cccc1NC(C)C)C	226	17	0.47058824	0.8888889	9	3.9000969	9.6714134	3349	49	15	60	101.43534	1.690589	28	10	0.15873016	16	63	1	10	0.15873016	46	0	19.238359	13.947229	12.449273	5.9254265	0	456.57098	32	0	22	0	0	0	6	3	0	1	35	22.880104	15.396976	15.192492	7.5124388	0	0.3597711	6.129283	172	1.2566175	2.7381828	-2.7381828	0.098952837	0.12796688	138.59412	62.237812	39.305286	29.342752	0	12.949531	0	93.214523	24.509808	0	2.5295215	37.6991	13.703812	0.13689101	0.85802281	0.37821421	0.11346802	0.14197721	0.62178576	0.028509183	389.73383	171.79366	51.539803	64.489334	282.4295	12.949531	2.734	-2.74	2.734	-2.74	0.099122167	0.12773722	0.85802281	0.37821421	0.11346802	0.14197721	0.62178576	0.028509183	389.73383	171.79366	51.539803	64.489334	282.4295	12.949531	0.099122167	0.12773722	25.103674	10.726644	6.5759635	20.239811	8.5848103	5.2355943	5.4298415	69.296204	45.303795	12.334322	4	0	0	3	16	51.266022	0	0	19.440359	295.45801	61.043907	0	2.7170999	3.1243138	107.75607	27.408241	73.758316	26.618963	31.691174	0	127.79057	0	74.493446	12.78774	72.033905	19.909843	19.909843	6.7387161	46.974266	123.07346	79.017097	104.98395	110.43	0.76825893	454.22314	594.29315	1.701	4.0813789	-242.71268	-2016.5492	17.08292	-8.1608496	8.1608496	-0.64283001	104.35509	24.228456	-3.3266306	48.632591	1.2245013	-15.371271	0.57678521	5.2007442	2.4115036	24.492016	51.959221	6.3232493	-244.58591	-1994.4403	125.04322	-8.9022598	8.9022598	-1.7405699	2.0824447	12379.727	5.2071652	3.8857536	-220.21492	-1966.6117	-39.16069	-8.4461899	8.4461899	-0.59105003	746.37885	510.54587	231.35844	633.88922	112.48962	1395.8324	633.92212	279.18744	761.91028	0.68403047	0.30997455	0.8492862	0.15071383	1.8701392	0.84933025	477.15726	1.0631064	0.052263625	4.5587115	2.4171133	1.0421779	429.46875
1	[nH0]1c[nH]cc1Cc1cccc(C)c1C	114	7	0.42857143	0.75	4	2.6959996	7.3036218	306	17	11	28	36.283421	1.2958364	14	4	0.13793103	11	29	0	4	0.13793103	18	0	8.5410719	7.5938582	4.798955	3.7397988	0	186.258	14	0	12	0	0	0	2	0	0	0	15	9.9662552	8.552042	6.7708569	4.8626084	0	0.61744827	4.9068904	70	1.8458796	0.97716343	-0.97716343	0.17012265	0.35875449	59.570316	44.998024	4.2653861	8.6190128	0	0	0	44.120975	36.764713	0	0	5.6825762	0	0.13689101	0.97149527	0.42469656	0.028504737	0.028504737	0.57530344	0	198.33842	86.705154	5.8194671	5.8194671	117.45274	0	0.98100001	-0.977	0.98100001	-0.977	0.16921508	0.35926306	0.97149527	0.42469656	0.028504737	0.028504737	0.57530344	0	198.33842	86.705154	5.8194671	5.8194671	117.45274	0	0.16921508	0.35926306	10.515555	4.6799998	2.5344	7.3285823	3.1609018	1.6708488	1.6546378	32.655102	17.284899	5.8704658	2	0	0	2	11	0	0	0	0	173.76653	6.6995511	11.365152	2.61731	0	16.78553	16.78553	0	12.313473	18.868406	0	86.929436	0	66.652031	5.7309699	0	16.78553	16.78553	12.313473	0	105.79784	0	66.652031	28.68	0.66192997	204.1579	281.38626	2.2420001	3.1372554	-92.885025	-550.24036	58.233139	-8.9102402	8.9102402	0.60983998	29.076321	2.2877512	0.081753246	22.656412	0.041182112	-1.60247	0.38997573	3.3953652	0.20215076	0.30563435	22.574659	3.4864826	-93.070251	-548.60913	44.423191	-8.9741001	8.9741001	0.30746999	0.20096764	1424.1129	2.7651248	3.4106119	-85.07296	-537.81366	35.38023	-9.11304	9.11304	0.49726999	402.42459	298.07144	104.35314	388.99545	13.429131	292.40808	101.95303	193.71831	190.45506	0.74068892	0.25931105	0.96662945	0.033370551	0.72661585	0.25334689	228.51825	0.92557746	0.16440213	2.5269771	1.599514	1.0246016	201.23438
1	O=C(N1CCCC1)C(c1ccccc1)(c1ccccc1)C(C)CN1CCOCC1	180	10	0.5	1	5	3.1193717	9.4965849	1939	49	12	62	82.598763	1.3322381	33	8	0.12307692	12	65	1	8	0.12307692	52	0	17.478523	15.714814	11.043838	8.3456411	0	393.55099	29	0	25	0	0	0	2	2	0	0	32	20.106237	17.244431	14.225217	10.273293	1	0.38828552	6	152	1.6608766	3.0908842	-2.0908842	0.11275994	0.17628805	77.569283	128.40263	26.384649	0	12.949531	0	8.6190128	21.819706	141.29672	0	0	0	13.566921	2.503756	0.91309589	0.4137198	0.037105113	0.086904086	0.58628017	0.049798977	395.47299	179.1871	16.070677	37.639221	253.92511	21.568544	3.0910001	-2.089	3.0910001	-2.089	0.11290845	0.17663954	0.91309589	0.4137198	0.037105113	0.086904086	0.58628017	0.049798977	395.47299	179.1871	16.070677	37.639221	253.92511	21.568544	0.11290845	0.17663954	22.203125	10.543388	4.7689595	17.763351	8.363801	3.7594726	5.1230731	69.808167	42.249832	11.816616	2	0	1	0	24	16.070677	0	0	0	371.35049	12.949531	0	2.1463001	3.1243138	8.3830976	34.862103	134.05042	10.781946	0	0	176.43184	37.736813	33.326015	11.50247	37.98642	3.1243138	4.4107962	6.37115	0	214.16866	139.30919	33.326015	33.98	0.67255127	433.11221	585.16132	4.4029999	10.153952	-203.92569	-1913.7225	129.70026	-11.76063	11.76063	-3.61443	124.48982	22.685272	20.565628	84.87719	0.42043045	-44.382721	0.74504977	17.000118	0.86084318	-1.238239	64.311562	10.866829	-204.37454	-1876.3192	186.1869	-11.6365	11.6365	-4.0412998	2.8793342	5808.2812	3.8416989	10.714965	-189.7338	-1879.6198	126.5095	-11.78874	11.78874	-4.11237	656.0799	484.3559	171.72397	628.42249	27.657356	1497.144	358.73138	312.63193	1138.4127	0.73825753	0.26174247	0.95784456	0.042155471	2.2819541	0.54678005	436.66995	0.94996089	0.28412309	3.1103687	2.2195776	1.657926	414.28125
1	O(C)c1ccc(cc1OC)Cc1c[nH0]c(N)[nH0]c1N	233	11	0.45454547	0.83333331	6	3.1827164	8.1836948	746	28	12	35	57.419189	1.6405482	16	8	0.22222222	12	36	0	8	0.22222222	24	0	10.882133	8.0165081	5.7149301	2.9838157	0	260.297	19	0	13	0	0	0	4	2	0	0	20	13.828063	8.9996357	9.1345606	4.0244045	0	0.5023343	5.321928	94	1.8384527	1.8298959	-1.8298959	0.10940623	0.18872188	86.181854	42.653858	62.583652	0	15.681574	0	0	26.718348	12.254904	0	0	11.365152	13.302238	5.0075121	0.83551538	0.24895151	0.1076156	0.16448459	0.75104851	0.056868996	230.39262	68.648155	29.674904	45.356476	207.10094	15.681574	1.8279999	-1.83	1.8279999	-1.83	0.10940919	0.18852459	0.89238441	0.24895151	0.1076156	0.1076156	0.75104851	0	246.07419	68.648155	29.674904	29.674904	207.10094	0	0.10940919	0.18852459	15.39	7.1358023	3.9861591	10.920049	4.9576383	2.7239599	2.8493502	39.552689	22.643312	7.2228994	2	0	0	2	9	11.365152	0	0	35.484978	159.26743	48.796688	0	1.24897	87.794151	33.57106	0	0	6.37115	89.636139	0	70.143913	0	14.713869	7.3208799	0	55.570835	0	16.858006	4.2270131	154.80669	0	70.767738	96.279999	0.74445933	275.74908	349.64569	0.70174003	2.3189068	-145.36443	-910.88678	-3.7728	-8.4609699	8.4609699	0.38756001	75.283745	26.237122	-1.6846343	40.471832	0.0018802038	-7.2112217	1.0148019	3.4596686	2.748167	4.0984368	42.156467	1.2497495	-145.76096	-907.51575	-24.811211	-8.56814	8.56814	-0.098800004	0.49359989	3485.7314	3.659421	1.7518804	-131.07098	-889.37994	-23.632151	-8.7033396	8.7033396	-0.02863	504.64505	411.22864	93.41642	426.86292	77.78215	751.72595	170.95204	317.81223	580.77393	0.81488687	0.18511312	0.84586763	0.1541324	1.4896132	0.33875701	290.79456	1.0266228	0.16495864	3.3889916	1.6346526	1.3764424	253.54688
1	O=C1N(CCN(C)C)c2ccccc2N(C)c2ccccc21	116	9	0.44444445	0.80000001	5	2.9329231	8.6725864	931	41	12	44	62.293957	1.4157717	22	6	0.13043478	12	46	1	6	0.13043478	33	0	13.335691	11.533015	7.6202464	4.4047008	0	296.39398	22	0	18	0	0	0	3	1	0	0	24	15.68987	12.957819	10.592224	6.1329932	1	0.46637034	5.5849624	116	1.8584167	2.5660756	-1.5660754	0.13562018	0.21740206	26.195261	158.54707	0	0	0	12.949531	8.6190128	72.258308	49.019615	0	0	0	13.566921	0	0.89701045	0.39525893	0.039767534	0.10298952	0.6047411	0.063221991	306.02023	134.84485	13.566921	35.135464	206.31087	21.568544	2.5669999	-1.566	2.5669999	-1.566	0.13556682	0.21711366	0.89701045	0.39525893	0.039767534	0.10298952	0.6047411	0.063221991	306.02023	134.84485	13.566921	35.135464	206.31087	21.568544	0.13556682	0.21711366	16.84375	7.2664361	3.4404707	12.1495	5.1527615	2.4096477	2.8456123	50.451447	30.288553	8.8572311	1	0	1	0	14	13.566921	0	0	0	270.97388	33.048183	0	1.5592	9.372942	5.2587838	0	36.879158	27.047791	98.691559	0	141.14548	0	8.2702427	9.0301199	26.98653	0	6.2486277	3.185575	8.2702427	141.14548	42.137939	98.691559	27.99	0.68090427	341.1557	435.29468	2.6760001	14.488166	-153.5244	-1169.6826	201.50098	-10.97359	10.97359	-3.7283101	131.08072	17.547249	18.466806	75.941673	0.6349507	-45.025116	2.2194443	6.698802	1.0569469	28.038603	57.474869	15.193304	-153.8389	-1165.8616	213.83534	-11.25114	11.25114	-3.9511199	4.108654	3540.8462	3.4563589	15.089256	-140.6989	-1142.8112	177.75111	-11.00879	11.00879	-4.23627	543.19537	384.40698	158.78839	510.94754	32.247845	986.77277	248.66261	225.61861	738.11011	0.70767719	0.29232278	0.94063306	0.05936693	1.8166074	0.4577775	337.12259	0.95327485	0.093102984	3.2563508	2.1624029	0.99360323	310.92188
1	O=C(Nc1[nH0]cccc1)Cc1ccc(cc1)c1ccccc1	122	14	0.5	1	7	3.5651031	8.5719509	1248	29	18	38	52.710621	1.3871217	16	5	0.125	18	40	1	5	0.125	21	0	12.068122	10.71266	7.1637626	5.9778328	0	288.35001	22	0	19	0	0	0	2	1	0	0	24	15.200459	12.786246	10.809663	8.5075684	0	0.46637034	5.5849624	110	1.3434501	1.5297047	-1.5297047	0.15077055	0.20313424	25.276688	64.151329	11.190562	8.6190128	12.949531	0	0	31.135427	122.54904	0	0	5.6825762	13.566921	0.13689101	0.89048249	0.58616823	0.06565915	0.10951751	0.41383174	0.04385836	262.92206	173.07085	19.386389	32.335918	122.18713	12.949531	1.529	-1.531	1.529	-1.531	0.15107913	0.20313521	0.89048249	0.58616823	0.06565915	0.10951751	0.41383174	0.04385836	262.92206	173.07085	19.386389	32.335918	122.18713	12.949531	0.15107913	0.20313521	16.84375	8.7408953	5.2631578	10.952154	5.5549669	3.2895279	2.7654026	47.110687	20.429312	8.9248543	2	0	0	1	17	19.249496	0	0	5.6825762	232.43556	24.140093	0	3.92977	0	40.055065	23.862217	0	3.185575	18.868406	0	235.30373	0	2.3279202	8.8448696	23.862217	16.78553	0	3.185575	26.70982	247.80098	5.2587838	0	41.990002	0.69303834	295.25797	416.06644	4.0799999	1.7308694	-146.82498	-979.00342	51.07148	-9.0531301	9.0531301	-0.23637	63.820572	6.2342863	-4.1741114	44.366196	0.010103756	-2.034601	-0.20801641	4.8145442	0.80096716	8.6034584	48.540306	1.6496887	-147.02275	-971.63116	44.314629	-8.9866199	8.9866199	-0.34338999	0.24221891	5230.916	4.2592087	1.5464427	-135.07039	-958.16199	37.731701	-8.9692097	8.9692097	-0.33493	559.04419	330.17383	228.87038	515.11804	43.926155	504.83575	350.40054	101.30344	154.43523	0.59060413	0.40939584	0.9214263	0.078573674	0.90303373	0.62678504	327.00793	0.97087538	0.07509394	4.0819335	1.7694323	1.1185834	297
1	OCCN1CCCCC1C(c1ccccc1)c1ccccc1	106	9	0.44444445	0.80000001	5	2.9571693	8.6761961	979	33	12	48	59.428204	1.2380877	26	6	0.12	12	50	0	6	0.12	38	0	13.118057	12.170844	8.4523087	7.1402993	0	296.43399	22	0	20	0	0	0	1	1	0	0	24	15.200459	13.62311	10.898178	9.0412416	1	0.46637034	5.5849624	110	1.7550511	2.4358382	-1.4358382	0.14315678	0.27121285	38.559017	100.65518	16.338285	0	10.324173	0	8.6190128	21.819706	122.54904	0	0	0	0	7.7675405	0.9182238	0.46577281	0.023780711	0.081776217	0.53422719	0.057995506	299.92123	152.13629	7.7675405	26.710726	174.49567	18.943186	2.438	-1.434	2.438	-1.434	0.14315012	0.27126917	0.9182238	0.46577281	0.023780711	0.081776217	0.53422719	0.057995506	299.92123	152.13629	7.7675405	26.710726	174.49567	18.943186	0.14315012	0.27126917	16.84375	8.7408953	4.3083901	13.410684	6.8785152	3.3617835	4.1929817	54.438618	29.743382	9.2736607	1	0	1	1	20	0	0	0	0	281.49307	0	13.566921	2.2481999	28.509541	0	3.9819686	57.805416	6.37115	0	4.4107962	176.43184	56.605217	0	9.0148497	3.1243138	25.385227	0	14.763915	0	233.03706	57.805416	0	24.67	0.65051585	326.63196	455.69064	4.0890002	8.4556923	-149.15636	-1199.5146	136.67725	-12.07338	12.07338	-3.64189	82.145592	9.249732	18.981379	67.274818	0.029740781	-47.474083	1.2359321	10.523992	0.26136005	-6.1686258	48.293442	8.7059278	-149.45505	-1183.5221	182.61491	-11.91191	11.91191	-3.9333401	2.3274477	3477.7412	3.4251897	8.5364361	-139.61549	-1181.0011	144.71626	-12.21904	12.21904	-4.0377498	550.71118	382.30417	168.407	495.34454	55.366623	932.05756	241.49564	213.89716	690.56189	0.69420087	0.30579916	0.89946342	0.10053659	1.6924617	0.43851599	347.74649	0.91135973	0.36625743	2.6572433	2.0284348	1.6081426	325.26562
1	Clc1ccc(cc1)COC(C[nH0]1c[nH0]cc1)c1ccc(Cl)cc1Cl	86.800003	12	0.5	1	6	3.3448329	8.8911858	1406	32	17	39	65.713791	1.6849689	15	6	0.14634146	17	41	0	6	0.14634146	24	0	14.969422	10.265066	8.5174522	4.9432111	0	381.69	24	0	18	3	0	0	2	1	0	0	26	16.940947	11.949383	11.614194	6.7491498	0	0.43739632	5.7004399	122	1.5457608	1.5327213	-1.5327213	0.067343995	0.23851357	49.259609	109.09595	9.1703148	0	0	0	0	51.228157	125.51055	0	0	5.6825762	0	2.503756	0.97677314	0.52468312	0.023226872	0.023226872	0.47531688	0	344.26459	184.92503	8.1863317	8.1863317	167.52588	0	1.53	-1.533	1.53	-1.533	0.067320265	0.23874755	0.97677314	0.52468312	0.023226872	0.023226872	0.47531688	0	344.26459	184.92503	8.1863317	8.1863317	167.52588	0	0.067320265	0.23874755	18.781065	9.087347	5.4970255	16.639889	8.0068359	4.8241429	5.5513692	51.223896	22.874105	10.052691	2	0	0	0	21	8.1863317	0	0	0	333.58765	0	0	6.5086002	0	18.684622	10.999887	0	6.37115	0	0	185.21835	6.4686494	156.81177	9.9211998	10.999887	18.684622	0	12.839799	10.50182	214.08237	0	117.44593	27.049999	0.83611333	352.45093	456.5051	5.4580002	2.8998551	-189.25804	-1264.5586	49.973652	-9.1090097	9.1090097	-0.51910001	51.383728	3.5971711	1.5631341	39.563793	0.0072465064	-1.285951	0.49896625	4.134172	0.084380023	3.5823827	38.000656	2.5134735	-186.97955	-1254.401	35.244209	-9.1445799	9.1445799	-0.93339998	0.13678181	7259.7515	4.3611951	3.3403726	-170.4408	-1237.449	31.271351	-9.3975401	9.3975401	-0.59354001	599.46973	295.94617	303.52356	576.30408	23.165697	452.79764	465.30164	7.5773993	12.503991	0.49367991	0.50632006	0.96135634	0.038643647	0.75533026	0.77618867	378.79578	1.1183518	0.10033797	3.3624668	1.9725628	1.0651007	341.29688
1	S1CCC(NC(=O)CSCC(=O)O)C1=O	156	9	0.44444445	0.80000001	5	3.0746188	7.4664297	434	15	0	25	48.877125	1.9550849	10	6	0.23999999	0	25	3	6	0.23999999	22	0	9.4882603	4.9057775	6.4696507	1.9040302	1	248.30299	15	0	8	0	0	0	1	4	0	2	15	11.259149	5.1378284	7.0922241	2.0580783	-1	0.56650949	4.9068904	68	2.1010964	1.2448623	-2.2448623	0.18587077	0.24454644	55.477837	32.797222	0	8.6190128	23.384111	0	0	8.701313	19.760618	19.760618	0	0	27.133842	27.270733	0.65102363	0.46040681	0.24407034	0.34897637	0.53959316	0.10490604	145.11662	102.62712	54.404575	77.788689	120.27818	23.384111	1.2460001	-2.244	1.2460001	-2.244	0.18539326	0.24465241	0.65102363	0.46040681	0.24407034	0.34897637	0.53959316	0.10490604	145.11662	102.62712	54.404575	77.788689	120.27818	23.384111	0.18539326	0.24465241	13.066667	6.5540166	5.04	12.875957	6.4512067	4.9564648	5.5376973	30.85593	19.98407	5.8764787	2	2	0	1	7	54.267685	27.133842	0	5.6825762	115.38295	38.092613	0	-1.8382	60.694096	10.775561	75.568619	51.700695	0	0	0	0	18.868406	64.439079	5.6346698	114.26999	0	18.01075	3.9819686	0	18.868406	62.476254	64.439079	86.300003	0.93999881	222.9053	264.15247	0.213	21.845911	-131.89342	-669.0816	-182.451	-4.8318701	4.8318701	1.86933	21.114716	4.7184796	-1.4156371	8.5312338	0.3358908	-67.947182	0.18734749	1.1512434	2.6477566	6.1905212	9.9468708	22.38974	-135.29874	-669.02222	-186.06966	-4.53865	4.53865	2.06036	5.3278389	3216.9539	3.599411	21.498922	-121.99053	-647.61871	-180.12044	-4.8389602	4.8389602	1.48571	435.85199	218.70746	217.14453	282.60574	153.24626	272.50949	487.27234	1.5629306	214.76283	0.50179297	0.49820703	0.6483984	0.3516016	0.62523401	1.1179765	241.71614	1.2261877	0.052983761	3.2910404	1.2259656	0.75753832	202.5
1	O=C1OC(CC)C(O)(C)C(O)C(C)C(=O)C(C)CC(O)(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C1C	135	14	0.42857143	0.75	8	3.6785717	11.136739	8842	101	0	119	165.68034	1.3922719	68	25	0.20661157	0	121	2	25	0.20661157	119	0	32.990734	26.988682	18.630167	12.773616	1	734.94501	51	0	37	0	0	0	1	13	0	0	53	38.963371	27.143381	23.425518	12.907591	1	0.24573661	6.7279205	270	2.173291	6.3777337	-5.3777337	0.054604746	0.07218311	221.54649	161.21468	16.509409	27.214746	51.620865	14.708499	8.6190128	111.14101	93.738388	0	0	0	27.133842	53.860237	0.80192935	0.36310285	0.10287482	0.19807066	0.63689715	0.095195852	631.36475	285.87347	80.99408	155.94246	501.43369	74.948372	6.3790002	-5.3790002	6.3790002	-5.3790002	0.054554004	0.072132364	0.80192935	0.36310285	0.10287482	0.19807066	0.63689715	0.095195852	631.36475	285.87347	80.99408	155.94246	501.43369	74.948372	0.054554004	0.072132364	45.38982	17.853956	10.062015	43.78574	17.21036	9.6942911	14.77585	121.98792	89.070076	18.790607	12	0	1	5	35	39.652622	0	0	0	573.39471	25.670774	67.834602	0.36849999	130.05045	13.433075	186.50793	0	17.643185	101.17825	0	0	75.473625	333.26016	18.53817	116.84808	126.92613	17.643185	72.784164	0	75.473625	13.433075	434.43839	195.11	0.7299726	787.30719	1006.8117	2.7609999	22.408522	-435.56317	-5787.269	-489.22339	-11.90389	11.90389	-3.60811	195.50999	28.0632	9.6065979	96.243896	0.039367739	102.61267	2.313436	18.531445	6.1573567	50.318645	86.637299	23.999359	-437.23041	-5599.0054	-311.29092	-12.05096	12.05096	-3.96299	5.6219587	15255.397	4.5560064	0							906.93066	687.1698	219.76086	804.22302	102.70769	4383.4561	1182.0936	467.40897	3201.3625	0.75768727	0.24231274	0.88675243	0.11324756	4.8332872	1.3034003	794.43195	1.0087388	0.32925606	3.6756773	2.7109239	2.1091344	728.57812
1	Oc1ccc2c(c1)CCC1C3CCC(O)(C#C)C3(C)CCC21	141	11	0.45454547	0.83333331	6	3.0712955	8.6308546	941	46	6	46	55.60619	1.2088301	24	4	0.081632651	6	49	0	5	0.10204082	42	1	13.17852	12.284093	8.5033445	8.0561314	0	296.41	22	0	20	0	0	0	0	2	0	0	25	15.53517	13.53517	10.483112	9.4057617	0	0.47938794	5.643856	130	1.5814986	1.4663695	-1.4663695	0.14819826	0.25640723	76.776947	21.254677	4.2653861	0	20.648346	0	0	81.134766	46.811077	25.854858	0	0	0	15.535081	0.87620336	0.57935923	0.053151157	0.12379665	0.42064074	0.070645496	256.09772	169.33578	15.535081	36.183426	122.94536	20.648346	1.465	-1.465	1.465	-1.465	0.14812286	0.25665528	0.87620336	0.57935923	0.053151157	0.12379665	0.42064074	0.070645496	256.09772	169.33578	15.535081	36.183426	122.94536	20.648346	0.14812286	0.25665528	15.5232	5.25	2.1111112	13.008226	4.3601103	1.7418888	2.5780592	52.807034	26.236967	8.6531601	2	0	0	2	19	0	0	0	0	227.94455	8.458519	27.133842	3.6125779	50.770454	0	0	17.030573	46.680923	18.868406	4.4107962	52.929554	94.342026	38.569443	8.6506596	0	50.770454	8.8215923	33.055946	0	166.13998	31.488184	33.326015	40.459999	0.68229443	292.28113	434.43121	4.223	1.3187726	-153.1377	-1192.7692	-42.022911	-8.8119001	8.8119001	0.42120001	73.765587	13.862417	-1.3394573	44.190716	0.046833575	-3.440038	0.31532964	7.566752	0.11709281	7.7835393	45.530174	1.2557312	-153.49673	-1176.9492	-14.5607	-8.7955503	8.7955503	0.16343001	0.3619031	4038.6929	3.6912546	1.1353427	-144.246	-1175.6257	-40.615501	-8.8998203	8.8998203	0.31527999	519.22046	334.43921	184.78125	439.09149	80.12896	489.95343	270.70453	149.65796	219.24892	0.64411795	0.35588208	0.84567451	0.1543255	0.94363278	0.52136725	323.63965	0.96115112	0.092797101	3.2388899	1.6510267	0.98665065	308.39062
1	s1[nH0]c(NCC)c2ccccc12	78	7	0.42857143	0.75	4	2.4911463	6.8540678	191	15	9	22	34.358891	1.5617677	10	3	0.13043478	10	23	0	3	0.13043478	13	0	7.6884665	5.5165076	4.7717123	2.784457	0	178.259	12	0	9	0	0	0	2	0	0	1	13	8.3889055	6.2675848	5.9150147	3.6902699	0	0.68129086	4.7004399	60	1.9434494	0.89920998	-0.89920998	0.28086889	0.32082963	23.535469	17.061544	19.809576	0	0	23.353428	0	17.376926	67.767296	0	0	0	8.2120972	0	0.82178086	0.52709037	0.046365555	0.17821917	0.4729096	0.13185361	145.55081	93.356316	8.2120972	31.565525	83.760017	23.353428	0.89999998	-0.898	0.89999998	-0.898	0.28111112	0.32071269	0.82178086	0.52709037	0.046365555	0.17821917	0.4729096	0.13185361	145.55081	93.356316	8.2120972	31.565525	83.760017	23.353428	0.28111112	0.32071269	8.5917158	3.8062284	1.7013233	6.9938054	3.034656	1.3343868	1.7686495	27.607929	15.19207	5.2947612	1	0	0	1	9	8.0752068	0	0	5.6825762	142.68851	11.190562	0	2.7281001	0	32.986774	0	18.439579	0	0	0	73.891495	0	66.705894	5.3783698	0	14.976022	0	0	23.657427	70.572739	18.439579	64.377975	24.92	0.7555114	177.11633	235.94481	2.875	2.9736645	-82.287338	-431.59735	51.77404	-7.89709	7.89709	-0.2123	19.362494	5.5632243	-0.82827497	15.70136	0.000034252251	-0.37583429	-0.8036198	2.1108589	0.076926775	-3.2093635	16.529634	3.4423647	-83.905945	-432.45746	40.522511	-8.4511499	8.4511499	-0.45868	0.263412	1232.9789	2.6299779	3.5850074	-75.063423	-416.5726	33.249538	-8.4525995	8.4525995	-0.69304001	373.54883	251.81386	121.73497	305.57907	67.969749	226.63248	109.318	130.07889	117.31448	0.67411232	0.32588771	0.81804317	0.18195681	0.60670108	0.29264715	198.54047	1.0305851	0.016903166	2.9058347	1.3330543	0.37779391	172.96875
1	s1cc([nH0]c1N=C(N)N)CSCCC(N)=N[S+2]([O-])([O-])N	163	13	0.46153846	0.85714287	7	3.5654135	8.285758	1046	20	5	37	72.856537	1.9690955	17	11	0.2972973	5	37	2	13	0.35135135	30	0	12.946016	4.6986704	8.9300299	1.4957819	0	339.46899	20	0	8	0	0	0	7	2	0	3	20	15.173362	5.1378284	9.2598391	1.7247449	2	0.4689956	5.321928	94	2.0540595	3.7993019	-1.7993017	0.10262243	0.23570067	44.971004	22.1555	49.254551	30.40465	71.474693	0	29.379992	19.721125	16.760487	5.6825762	19.760618	0.13689101	0	19.953358	0.63311714	0.24879023	0.060943175	0.36688286	0.7512098	0.3059397	208.71051	82.015053	20.09025	120.94494	247.6404	100.85469	3.7980001	-1.799	3.7980001	-1.799	0.10268562	0.2356865	0.63311714	0.21640073	0.060943175	0.36688286	0.78359926	0.3059397	208.71051	71.337677	20.09025	120.94494	258.31778	100.85469	0.10268562	0.2356865	18.049999	8.4444447	8.8128004	17.577753	8.2115564	8.5606508	7.2170353	43.419479	29.62052	8.0030003	3	0	5	1	6	37.6991	0	66.985252	87.120369	108.6834	60.436729	0	-4.5683999	161.9483	69.184227	6.4022179	17.233564	2.7567475	0	0	15.81601	18.868406	81.231537	8.0367804	80.136993	16.78553	0	2.7567475	130.48375	51.91798	21.460577	69.899445	179.05	0.92417628	329.65546	367.32062	-0.391	12.336367	-169.83553	-1036.7961	318.26724	-13.92638	13.92638	-6.5552502	30.499378	7.9317379	-0.91563487	14.524096	0.0081325043	-126.77264	0.1203261	2.0586751	10.904198	5.8564115	15.43973	11.364152	-174.46373	-1034.3788	477.48715	-14.88324	14.88324	-8.0378103	2.65291	8084.9663	4.8802161	9.7488194	-150.73384	-999.62885	327.68814	-14.27216	14.27216	-6.6996698	572.05231	471.76813	97.209755	354.30927	217.74303	1791.7753	174.88034	374.55838	1616.895	0.82469404	0.16993159	0.61936516	0.38063484	3.1321881	0.30570692	331.79013	1.230378	0.032433446	4.5154061	1.7668147	0.81319249	275.90625
1	S(c1ccccc1)c1ccc(N=C(NC(=O)OC)NC(=O)OC)c(NC(=O)COC)c1	129	14	0.5	1	7	3.6236281	9.6489544	2872	42	12	54	96.773666	1.7921048	23	16	0.29090908	12	55	4	17	0.30909091	39	0	18.000143	12.325909	9.7610569	4.0022707	0	447.492	31	0	20	0	0	0	4	6	0	1	32	22.639618	13.982763	14.943422	5.6910715	1	0.35309514	6	146	2.0088832	3.9473014	-2.9473014	0.11955793	0.12675023	33.366859	144.43675	14.951293	8.6190128	25.857038	28.631105	38.399021	61.274521	56.52533	27.133842	0	5.2812943	13.703812	2.6406472	0.75150216	0.36144102	0.046928797	0.24849787	0.63855898	0.20156907	346.30762	166.55945	21.625753	114.51292	294.26108	92.887169	3.9489999	-2.948	3.9489999	-2.948	0.11952393	0.12686567	0.75150216	0.36144102	0.046928797	0.24849787	0.63855898	0.20156907	346.30762	166.55945	21.625753	114.51292	294.26108	92.887169	0.11952393	0.12686567	27.246094	15.008924	10.208333	20.441191	11.144909	7.523149	7.3488774	62.648239	38.68576	11.790583	4	0	3	1	15	43.204517	0	17.047728	22.730305	283.63153	85.436745	0	0.97479999	52.80703	39.801899	56.861881	20.926258	0	109.25307	0	141.14548	0	85.457466	11.42248	121.37184	0	39.122971	0	23.524246	141.14548	42.717407	138.37114	128.96001	0.79998082	460.82053	559.37842	3.2590001	4.914443	-252.13817	-1964.2886	1.94644	-11.07193	11.07193	-4.5071702	88.221581	15.572806	-11.764266	49.005177	0.18333855	-32.365868	0.77681381	5.1320405	8.5164185	17.551399	60.769444	6.510263	-254.35817	-1959.5931	-3.2537601	-11.55525	11.55525	-4.6644001	2.7122276	9620.2432	4.6366081	5.4011402	-230.43028	-1930.2588	-10.73539	-11.52902	11.52902	-4.6895599	761.04779	535.26459	225.78323	655.95264	105.09514	2113.7598	665.60895	309.48135	1448.1509	0.70332581	0.29667416	0.8619073	0.1380927	2.7774336	0.87459546	461.71289	1.1224569	0.19377911	3.792484	3.0654151	1.6694647	398.67188
1	O=C(OCC(COC(=O)N)c1ccccc1)N	151	8	0.5	1	4	2.9554999	7.8871717	564	19	6	31	52.22337	1.6846248	14	9	0.29032257	6	31	2	9	0.29032257	23	0	9.1660089	6.378315	4.9870524	3.0158553	0	238.243	17	0	11	0	0	0	2	4	0	0	17	12.673362	7.2591486	8.0922241	3.9663265	0	0.52255934	5.0874629	76	2.3925843	2.1053524	-2.1053524	0.17009667	0.16424641	4.2653861	68.291061	0	34.476051	0	0	38.399021	2.2085397	61.274521	0	0	27.133842	5.0075121	13.302238	0.67037576	0.42824122	0.17865986	0.32962424	0.57175881	0.15096436	170.51556	108.92665	45.443592	83.842613	145.43152	38.399021	2.105	-2.1059999	2.105	-2.1059999	0.17007126	0.1642925	0.67037576	0.42824122	0.17865986	0.32962424	0.57175881	0.15096436	170.51556	108.92665	45.443592	83.842613	145.43152	38.399021	0.17007126	0.1642925	15.058824	8.1632652	6.4793386	10.781568	5.7106528	4.4491758	3.6217525	34.103104	19.732899	6.1990976	2	0	0	2	9	27.133842	0	0	35.484978	127.5765	43.406532	0	0.96079999	65.794373	14.633273	21.999775	41.852516	3.185575	0	4.4107962	88.215919	0	47.724434	6.0253801	69.724205	0	0	7.5963712	65.794373	88.215919	56.48579	0	104.64	0.78359365	254.35817	304.03897	0.389	3.8255479	-142.99371	-822.66412	-150.09058	-9.7015696	9.7015696	0.22295	26.279356	4.0132065	-11.549495	13.843831	0.00054870796	-5.9639153	0.15446323	2.7228022	0.6991787	5.5445042	25.393326	3.2802124	-143.44171	-813.56281	-133.15878	-9.5805101	9.5805101	-0.03407	0.18996756	2622.4937	3.3177767	3.9086473	-130.89357	-803.20898	-139.67993	-9.8016396	9.8016396	0.096649997	467.83566	300.26852	167.56714	343.1535	124.68214	632.06525	352.89639	132.70139	279.16885	0.64182478	0.35817522	0.7334916	0.2665084	1.3510412	0.75431699	264.58847	1.0342933	0.13202013	2.905762	1.7747351	1.0557963	230.34375
1	Clc1cccc(c1Cl)C1C(=C(NC(C)=C1C(=O)OCC)C)C(=O)OC	145	9	0.44444445	0.80000001	5	2.9470043	9.067709	1300	45	6	44	74.445717	1.6919482	19	10	0.22222222	6	45	4	10	0.22222222	35	0	15.917288	11.516508	8.4644623	5.3171492	0	384.259	25	0	18	2	0	0	1	4	0	0	26	18.723249	12.60193	11.827805	6.6783037	0	0.41335541	5.7004399	126	2.4087369	1.8470144	-1.8470144	0.15803389	0.17051382	85.467697	58.113873	8.6190128	0	0	29.416998	0	70.706474	83.673698	0	0	0	27.270733	5.0075121	0.83247554	0.50684381	0.087646887	0.16752447	0.49315616	0.079877585	306.58075	186.65842	32.278244	61.695244	181.61758	29.416998	1.848	-1.848	1.848	-1.848	0.15800866	0.17045455	0.83247554	0.50684381	0.087646887	0.16752447	0.49315616	0.079877585	306.58075	186.65842	32.278244	61.695244	181.61758	29.416998	0.15800866	0.17045455	21.301775	9.2739229	4.4659748	18.401405	7.9597907	3.8146815	5.8588538	53.017067	28.018932	9.8643751	2	0	0	1	16	27.133842	0	0	5.6825762	270.40527	47.823612	0	4.0169001	18.01075	15.490929	69.724205	20.926258	3.185575	47.268513	4.4107962	59.930767	0	178.27533	9.7067699	69.724205	0	18.01075	19.481016	7.0012131	52.929554	36.417187	213.65919	64.629997	0.82071549	368.276	468.20001	4.1599998	7.3949933	-208.24342	-1532.1619	-132.3949	-8.6990004	8.6990004	-0.21399	61.448627	11.708784	-1.6330154	42.284824	0.21491079	-2.4196951	0.2150411	5.3601284	0.28601742	1.6649423	43.917839	7.8774419	-207.06549	-1513.7992	-126.62031	-9.0118504	9.0118504	-0.41832	0.74512184	4644.0869	3.4764674	5.855237	-190.62329	-1506.4612	-136.64372	-8.7155895	8.7155895	-0.24511001	599.81927	362.0842	237.73505	549.94647	49.872818	669.13165	439.33438	124.34916	229.79724	0.60365552	0.39634448	0.91685361	0.083146408	1.1155554	0.73244458	387.4498	1.0987167	0.15676324	2.9733193	2.2574844	1.1772364	349.73438
1	N1(CCCCC1)CCC(c1ccccc1)c1ccccc1	41	10	0.5	1	5	3.1527426	8.5054789	958	28	12	47	52.41568	1.1152272	26	5	0.10204082	12	49	0	5	0.10204082	37	0	12.8006	12.3006	8.3676262	7.3069658	0	280.435	21	0	20	0	0	0	1	0	0	0	23	14.330216	13.752866	10.432653	9.2079077	1	0.48250595	5.523562	104	1.5451105	2.0661745	-1.0661744	0.16862445	0.31607085	47.089787	107.82315	0	0	0	0	8.6190128	30.521019	122.54904	0	0	0	0	0	0.97277653	0.48347786	0	0.027223494	0.51652217	0.027223494	307.983	153.07005	0	8.6190128	163.53195	8.6190128	2.0699999	-1.066	2.0699999	-1.066	0.16811594	0.31613508	0.97277653	0.48347786	0	0.027223494	0.51652217	0.027223494	307.983	153.07005	0	8.6190128	163.53195	8.6190128	0.16811594	0.31613508	15.879017	8.5850182	4.7333822	12.495752	6.6689563	3.6405005	3.9682682	53.63662	29.743382	9.0721254	0	0	1	0	20	0	0	0	0	288.84305	0	0	3.2774	3.1243138	0	0	55.318733	6.37115	0	4.4107962	176.43184	75.473625	0	8.8758698	3.1243138	0	0	10.781946	0	251.90547	55.318733	0	4.4400001	0.62713504	316.60202	447.16843	5.1040001	12.680788	-135.26794	-1046.7394	173.41792	-11.70117	11.70117	-3.66924	65.419136	4.8892231	17.913506	62.549625	0.0034934026	-46.160667	0.38216102	6.0804758	0.2285933	-8.4858446	44.63612	12.785196	-135.51181	-1035.9523	207.70529	-11.54379	11.54379	-3.97809	2.9705896	4057.8496	3.8039243	12.775331	-126.8884	-1028.9816	180.90779	-11.84706	11.84706	-4.1686401	569.18561	401.71048	167.47516	562.1579	7.0277243	831.54071	178.52852	234.23532	653.01215	0.70576358	0.29423645	0.98765302	0.012346981	1.4609306	0.31365606	350.64801	0.87811732	0.15487996	3.3488243	1.9689434	1.3179228	319.35938
1	ClC(Cl)C(=O)NC(CF)C(O)c1ccc([S+2]([O-])([O-])C)cc1	153	11	0.45454547	0.83333331	6	3.3105509	8.4768152	1002	31	6	35	73.202385	2.0914967	14	9	0.25714287	6	35	1	9	0.25714287	28	0	13.291014	7.2485585	8.5549831	3.1402991	1	358.21698	21	0	12	2	1	0	1	4	0	1	21	16.206743	7.9996357	9.662921	4.0412416	0	0.45371634	5.3923173	102	2.5332069	2.6147561	-2.6147561	0.097175159	0.18079287	24.509808	41.534435	33.214706	32.620113	10.324173	17.134132	0	26.718348	59.163895	6.5127993	0	11.908636	13.566921	39.920956	0.70720166	0.4975628	0.20621428	0.29279831	0.50243723	0.086584046	224.27411	157.79155	65.396507	92.854813	159.33737	27.458305	2.615	-2.615	2.615	-2.615	0.09713193	0.18087955	0.70720166	0.4975628	0.20621428	0.29279831	0.50243723	0.086584046	224.27411	157.79155	65.396507	92.854813	159.33737	27.458305	0.09713193	0.18087955	19.047619	8.0222225	5.6055365	19.338535	8.151125	5.699018	7.5062299	42.580101	25.441898	8.0833607	4	0	0	2	14	45.583443	0	0	5.6825762	216.69398	19.46233	13.566921	1.477	43.395977	53.430473	39.764313	24.803848	3.185575	33.241909	0	70.572739	6.4686494	93.257401	7.8022299	72.033905	40.345341	19.561485	18.677052	0	70.572739	30.062632	116.86773	83.470001	0.95377624	317.12891	375.57761	1.16836	5.7119441	-201.40451	-1186.6531	-183.18388	-10.47487	10.47487	-1.1533099	31.561783	5.1496391	-5.7138886	20.783682	0.023996087	-34.780987	0.42092925	4.0336065	1.4623721	1.1499302	26.497572	6.710453	-201.19646	-1172.2546	-47.001671	-10.63959	10.63959	-1.7898	1.8728167	7224.1299	4.4907584	5.0044341	-183.60123	-1153.8721	-180.14149	-10.1534	10.1534	-1.0460401	552.95905	267.27219	285.68683	397.12314	155.83588	698.91675	747.07104	18.414652	48.154316	0.483349	0.51665103	0.71817827	0.28182173	1.2639576	1.3510424	333.44739	1.263552	0.082809903	3.6884785	1.3169553	1.0614228	283.5
1	Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccc1OC	67.5	16	0.5	1	8	3.7954457	9.0506487	2048	38	12	52	77.972763	1.4994763	26	8	0.14814815	12	54	1	8	0.14814815	41	0	15.210224	13.068549	9.1744719	6.2522707	0	357.44901	26	0	21	0	1	0	2	2	0	0	28	18.35516	14.493353	12.669035	8.0244045	1	0.41210872	5.8073549	130	1.3152639	2.7794762	-1.7794762	0.12537302	0.19463508	85.431465	146.9317	9.0208454	8.458519	0	0	8.6190128	73.529427	24.509808	0	0	11.908636	13.566921	2.503756	0.90481085	0.3277635	0.07277181	0.095189132	0.6722365	0.02241732	347.88177	126.01855	27.979313	36.598324	258.46155	8.6190128	2.7839999	-1.779	2.7839999	-1.779	0.125	0.19449128	0.90481085	0.3277635	0.07277181	0.095189132	0.6722365	0.02241732	347.88177	126.01855	27.979313	36.598324	258.46155	8.6190128	0.125	0.19449128	20.727041	10.518627	5.9972839	16.36355	8.2205124	4.6531124	5.1737218	58.657619	35.800381	10.27795	1	0	1	0	19	13.566921	0	0	0	318.37894	26.120346	0	2.4735999	17.248516	5.6876111	0	92.197891	27.047791	35.383869	0	150.26649	37.736813	22.960289	10.13822	26.98653	25.960001	3.1243138	8.4290028	11.877766	178.88228	97.885498	35.383869	33.98	0.70854527	384.4801	504.48294	3.326	7.548244	-198.56607	-1436.2634	88.441238	-11.33517	11.33517	-3.60168	104.73621	18.436382	17.565826	73.522896	0.021475652	-50.4688	2.0767617	6.6428609	0.49771631	4.0358319	55.957069	8.2174721	-198.72409	-1424.2817	117.06565	-11.34746	11.34746	-3.82934	2.0069494	10739.29	5.4812646	7.6536803	-183.58005	-1407.9852	88.593063	-11.53333	11.53333	-4.1318002	645.19739	458.44403	186.75339	578.3786	66.818802	1276.3081	332.23425	271.69064	944.07391	0.71054846	0.28945154	0.89643663	0.10356334	1.9781669	0.5149343	401.05688	0.99446774	0.047836103	4.9224834	1.5228931	1.0766193	359.4375
1	Fc1cc2CCC(N3C=C(C(=O)c(c1)c32)C(=O)O)C	253	7	0.42857143	0.75	4	2.677011	8.2509127	600	36	6	30	51.095112	1.7031704	11	2	0.0625	6	32	3	2	0.0625	23	0	10.273538	8.2236147	6.0738869	4.5325274	0	260.24399	19	0	14	0	1	0	1	3	0	0	21	13.731687	9.154336	8.9860706	5.6017551	-1	0.51875818	5.3923173	106	1.9060259	0.99661672	-1.9966167	0.19805305	0.27269968	46.177139	29.713198	9.0208454	8.458519	0	0	0	79.614571	0	0	0	11.908636	13.566921	27.133842	0.76679575	0.5861156	0.23320423	0.23320423	0.4138844	0	172.98427	132.22397	52.609398	52.609398	93.369698	0	0.99400002	-1.997	0.99400002	-1.997	0.19818914	0.2724086	0.76679575	0.5861156	0.23320423	0.23320423	0.4138844	0	172.98427	132.22397	52.609398	52.609398	93.369698	0	0.19818914	0.2724086	13.959184	5.0800781	2.2755556	10.108359	3.6067121	1.5907344	1.9188391	36.037724	18.082277	6.6427455	1	2	0	0	12	40.700764	27.133842	0	0	147.19658	29.86657	0	1.06817	45.807655	7.151619	27.844185	0	30.233366	22.05398	0	61.621742	18.868406	51.042877	6.47295	90.407776	14.960114	3.1243138	13.538693	11.877766	90.237534	7.151619	33.326015	60.439999	0.81801218	225.59367	318.14197	2.145	18.710272	-156.03307	-924.117	-146.96362	-4.8450499	4.8450499	2.3827801	52.494438	6.9499464	0.32475638	39.419762	0.25339964	-67.160866	1.41912	3.2569022	0.46882597	1.195309	39.095005	18.028048	-156.08101	-919.35211	-148.14822	-4.5966902	4.5966902	2.0945101	4.3255525	2504.0322	3.101913	18.80994	-143.6785	-901.40833	-162.92268	-4.61092	4.61092	2.2258999	433.86276	228.23936	205.62338	301.03043	132.83232	226.86992	410.62991	22.615974	183.75998	0.5260635	0.4739365	0.69383794	0.30616209	0.52290714	0.94645119	248.18857	1.1466072	0.070048995	2.2506731	2.2102399	0.59568048	226.96875
1	FC(F)(F)c1ccc(cc1)C1OCC(=O)NC1	115.5	10	0.5	1	5	3.0923457	7.8375254	552	24	6	27	50.354046	1.8649647	10	2	0.071428575	6	28	1	2	0.071428575	21	0	8.7513552	6.3009648	5.0208459	3.1218441	0	245.2	17	0	11	0	3	0	1	2	0	0	18	12.466255	7.0520415	7.9653449	4.0714984	0	0.54234898	5.1699252	88	1.7988786	1.7083045	-1.7083045	0.2443482	0.21122041	13.192325	40.597015	19.856222	8.6190128	12.949531	0	9.0455017	26.718348	24.509808	0	35.725906	0	13.566921	2.6406472	0.81582117	0.49735326	0.078138418	0.18417883	0.50264674	0.10604041	169.21864	103.16163	16.207567	38.202602	104.25961	21.995033	1.707	-1.71	1.707	-1.71	0.24428822	0.21111111	0.81582117	0.49735326	0.078138418	0.18417883	0.50264674	0.10604041	169.21864	103.16163	16.207567	38.202602	104.25961	21.995033	0.24428822	0.21111111	13.432098	5.3254437	3.4844444	10.208725	3.9719486	2.5599804	2.3852077	30.402929	18.075069	5.5660539	2	0	0	1	13	16.070677	0	0	5.6825762	163.23897	12.949531	0	2.2999001	18.01075	5.2587838	34.862103	39.365837	6.37115	0	7.7595162	70.572739	6.4686494	44.880341	5.3374701	34.862103	44.880341	25.770267	12.839799	0	70.572739	44.624619	0	38.330002	0.89269513	207.42123	274.67383	1.8267601	1.6304042	-166.95006	-841.61072	-205.73032	-10.27077	10.27077	-0.65864998	41.474293	4.5290217	4.7801485	28.045351	0.10935164	-7.4922729	0.24765483	3.2289026	0.45728949	5.3140125	23.265203	1.7080323	-166.43611	-838.58777	-197.43848	-10.26574	10.26574	-0.96908998	0.32716382	3279.8298	3.6573408	1.375457	-153.01857	-814.47137	-206.34271	-9.8449602	9.8449602	-0.77731001	421.41672	219.07748	202.33922	356.85068	64.566017	373.96527	346.00006	16.738256	27.965187	0.51985949	0.48014048	0.84678817	0.1532118	0.88740015	0.82104021	232.98967	1.239264	0.087627769	3.1047635	1.1461139	0.91907173	197.85938
1	Fc1ccc(cc1)CNc1[nH0]c(N)c(NC(=O)OCC)cc1	114	15	0.46666667	0.875	8	3.6066084	8.5725813	1269	29	12	39	68.040459	1.7446271	17	9	0.22499999	12	40	1	9	0.22499999	27	0	12.09734	8.878315	6.7680588	4.0427108	0	304.32498	22	0	15	0	1	0	4	2	0	0	23	15.949383	10.120955	10.579719	5.3981781	0	0.4530769	5.523562	106	1.6503807	2.1075685	-2.1075685	0.17324138	0.1419632	34.519257	55.773933	57.25901	8.6190128	0	0	19.199511	69.97583	24.509808	0	0	31.158133	9.4286575	0	0.80741626	0.43509555	0.13073824	0.19258374	0.56490445	0.061845496	250.65685	135.07243	40.586792	59.786301	175.37073	19.199511	2.105	-2.1059999	2.105	-2.1059999	0.17339668	0.14197531	0.80741626	0.43509555	0.13073824	0.19258374	0.56490445	0.061845496	250.65685	135.07243	40.586792	59.786301	175.37073	19.199511	0.17339668	0.14197531	18.340265	9.333333	6.2040815	13.024899	6.510745	4.2718425	3.8546269	44.296482	24.64152	8.1893997	2	0	0	3	12	19.249496	0	0	29.107641	189.75542	50.783943	0	3.5211	32.897186	60.123669	10.999887	20.926258	3.185575	0	0	114.98013	0	98.000511	8.3872805	34.862103	31.745644	0	3.185575	52.555107	157.19588	28.242895	33.326015	89.269997	0.77100319	310.44315	394.71301	2.316	1.9207803	-178.12407	-1094.246	-55.414589	-7.7165399	7.7165399	-0.14664	65.015144	20.40811	-9.2828512	35.046844	0.0064273281	-3.8288867	0.34509531	3.22417	2.4907219	5.984498	44.329697	2.8845119	-178.24861	-1089.9789	-63.834511	-8.4081898	8.4081898	-0.34783	0.65251338	7382.9048	4.9254379	2.165499	-161.12482	-1067.2435	-72.293518	-7.5647702	7.5647702	-0.26833999	575.39166	373.8284	201.56328	486.74594	88.645752	786.90881	424.49228	172.26512	362.41653	0.64969379	0.35030621	0.84593844	0.15406159	1.3676054	0.73774487	327.70792	1.0639571	0.029923137	4.9927764	1.1853999	0.86366564	286.03125
1	Clc1ccc2N(CC3CC3)C(=O)CN=C(c2c1)c1ccccc1F	118	10	0.5	1	5	3.0580928	8.9236822	1197	43	12	40	66.166504	1.6541625	16	3	0.069767445	12	43	2	3	0.069767445	29	0	13.761763	10.947229	8.407011	6.1436825	0	342.80099	24	0	19	1	1	0	2	1	0	0	27	16.681435	12.396976	11.63103	7.9158163	0	0.44886449	5.7548876	132	1.5770897	1.5665103	-1.5665103	0.15910949	0.1977271	51.986851	51.787575	22.213171	0	12.949531	0	0	78.677147	54.091755	0	0	11.908636	19.249496	0	0.85436487	0.54125595	0.10287824	0.14563514	0.45874405	0.042756893	258.7565	163.92703	31.158133	44.107662	138.93713	12.949531	1.5700001	-1.567	1.5700001	-1.567	0.15859872	0.19783024	0.85436487	0.54125595	0.10287824	0.14563514	0.45874405	0.042756893	258.7565	163.92703	31.158133	44.107662	138.93713	12.949531	0.15859872	0.19783024	17.415638	7.3188691	3.4855967	13.4346	5.5775328	2.6330774	3.1221635	49.847687	23.372313	9.3238096	2	0	0	0	18	19.249496	0	0	0	244.53226	26.348633	0	4.3706999	3.1243138	8.0155315	23.862217	36.879158	10.781946	16.78553	0	136.12392	37.736813	56.865505	9.4421997	23.862217	31.745644	7.53511	6.37115	15.378372	161.23911	44.894688	39.148643	32.669998	0.78861439	302.86417	434.68771	4.079	4.0232782	-184.01224	-1303.9673	28.112209	-9.2193604	9.2193604	-0.63920999	94.512444	9.9184437	1.6764224	51.732265	0.067424387	-3.0528367	2.6082458	5.015573	0.29643089	25.17049	50.055843	3.7908328	-183.15207	-1290.1359	14.3461	-9.4972401	9.4972401	-0.89504999	0.64069325	4143.1675	3.4765239	4.1614146	-167.85211	-1274.2913	10.55066	-9.06042	9.06042	-0.76820999	542.48804	284.04681	258.44122	475.14374	67.344299	445.95349	404.97742	25.60557	40.976067	0.5236001	0.47639987	0.87586033	0.12413969	0.82205218	0.74651861	342.90817	1.0776728	0.32272327	2.7635677	1.8734685	1.569948	318.09375
1	O=C(NN=C(C)c1occc1)c1cc[nH0]cc1	199	10	0.5	1	5	3.1516581	7.8429875	585	20	11	28	46.777752	1.670634	11	5	0.1724138	11	29	2	6	0.20689656	16	0	9.2523756	7.0414519	5.0569205	3.1993587	0	229.239	17	0	12	0	0	0	3	2	0	0	18	12.087576	8.2591486	8.2708569	4.4687619	0	0.54234898	5.1699252	82	1.6637452	1.5230274	-1.5230274	0.17853999	0.30313477	48.496529	44.097198	10.964937	17.077532	0	12.949531	0	67.767296	0	0	9.4210396	3.8753545	19.249496	2.503756	0.83681172	0.43492293	0.10841082	0.16318825	0.56507707	0.054777432	197.82452	102.81694	25.628607	38.57814	133.58572	12.949531	1.522	-1.523	1.522	-1.523	0.17871222	0.30334866	0.83681172	0.43492293	0.10841082	0.16318825	0.56507707	0.054777432	197.82452	102.81694	25.628607	38.57814	133.58572	12.949531	0.17871222	0.30334866	13.432098	6.8052931	4	8.86654	4.3626704	2.5046663	2.2753994	33.358723	16.879276	6.4512243	3	0	0	1	9	28.670536	0	0	9.4210396	157.50845	30.611359	0	1.8286	17.888229	24.801062	0	0	32.496613	26.170353	0	124.90788	0	33.326015	6.2622199	33.369564	33.448536	17.888229	8.6343956	0	124.90788	8.0155315	33.326015	67.489998	0.75940567	236.40266	301.86633	1.102	4.2238693	-127.76087	-727.42322	45.493771	-8.8813295	8.8813295	-0.64618999	40.404018	6.5494466	-1.5310551	25.796759	0.019433623	-3.7608998	1.1900027	1.6478292	0.26447982	5.2005467	27.327814	4.2722316	-128.06227	-725.46429	20.158091	-8.9953499	8.9953499	-0.51867002	1.0499753	2432.752	3.2576518	4.317975	-115.45396	-711.08057	29.94347	-8.8463202	8.8463202	-0.80549002	451.89825	300.25018	151.64807	385.60538	66.29287	456.98077	230.96001	148.60213	226.02078	0.66441989	0.33558011	0.85330135	0.14669865	1.011247	0.51108849	252.06114	1.0592228	0.028619638	3.1590524	1.7648046	0.53442758	216.42188
1	O=C(O)C(C)(C)CCCOc1cc(C)ccc1C	61	10	0.5	1	5	3.2100329	8.005497	705	24	6	39	50.533775	1.2957377	21	10	0.25641027	6	39	1	10	0.25641027	32	0	11.578116	10.353372	6.2426348	5.3415871	0	249.32999	18	0	15	0	0	0	0	3	0	0	18	13.759149	11.052042	8.3262043	6.2632556	-1	0.50325835	5.1699252	86	2.216861	0.90956962	-1.9095696	0.087200969	0.2876378	82.954674	44.736744	0	0	0	0	0	71.569962	62.005161	0	0	0	0	29.637598	0.89811903	0.56105328	0.10188098	0.10188098	0.43894672	0	261.26654	163.21272	29.637598	29.637598	127.69142	0	0.91000003	-1.909	0.91000003	-1.909	0.086813189	0.28758511	0.89811903	0.56105328	0.10188098	0.10188098	0.43894672	0	261.26654	163.21272	29.637598	29.637598	127.69142	0	0.086813189	0.28758511	16.055555	6.9632001	5.2674899	13.235535	5.6702304	4.2505913	4.1693625	42.808655	26.789347	7.2180266	0	2	0	0	13	27.133842	27.133842	0	0	223.15182	25.670774	0	2.2385399	53.683231	1.4640081	23.862217	20.926258	6.37115	0	0	52.929554	37.736813	138.54749	6.9432998	66.545563	10.999887	0	11.614578	0	90.666367	22.390266	133.30406	49.360001	0.68365324	290.90414	364.70242	3.8169999	22.246023	-137.60542	-865.82129	-162.67943	-4.2751498	4.2751498	2.1743	49.861008	10.010337	-2.9104922	32.576176	0.029687047	-61.464104	0.86804897	4.3060083	0.036057498	2.0707507	35.486668	22.879433	-138.05159	-858.65002	-139.68587	-4.31815	4.31815	1.77238	5.384295	4153.4097	4.0814562	22.970741	-129.41887	-850.72809	-164.02727	-4.2653298	4.2653298	2.0181999	521.2005	331.633	189.56749	460.9917	60.208801	301.78604	361.88434	142.06551	60.098305	0.6362868	0.36371318	0.88448054	0.11551946	0.57902098	0.69432849	307.18222	0.91486752	0.054270361	3.7435322	1.7018409	0.8720932	272.53125
1	[S+2]([O-])([O-])(NC(=O)NN1CCCCCC1)c1ccc(cc1)CCNC(=O)c1[nH0]oc(C)c1	189	19	0.47368422	0.89999998	10	4.0356736	9.5626945	3397	45	11	57	100.60545	1.765008	26	11	0.18644068	11	59	2	11	0.18644068	46	0	18.151232	12.543606	11.614141	6.5022707	1	448.52399	31	0	20	0	0	0	5	5	0	1	33	22.269375	13.656489	14.831337	7.7684216	-1	0.36097246	6.044394	156	1.3189862	2.2318664	-3.2318664	0.1294193	0.19203159	139.61838	31.432539	8.458519	15.318564	0	17.134132	0	115.39516	36.363094	0	32.016521	0	13.566921	23.481525	0.87480497	0.51023728	0.085604668	0.12519504	0.48976272	0.03959037	378.60278	220.82323	37.048447	54.182579	211.96214	17.134132	2.2390001	-3.2320001	2.2390001	-3.2320001	0.12907548	0.19214109	0.87480497	0.51023728	0.085604668	0.12519504	0.48976272	0.03959037	378.60278	220.82323	37.048447	54.182579	211.96214	17.134132	0.12907548	0.19214109	25.619835	12.459259	8.3730869	20.988625	10.135434	6.7763619	6.8622203	64.946617	42.031384	11.655484	4	3	0	2	16	78.110832	40.091728	0	15.103616	254.78505	61.55611	0	2.5184901	35.898979	80.858818	6.6407428	55.318733	35.253361	30.153261	0	104.62092	75.473625	57.188232	11.28367	105.63024	22.598389	53.85471	11.391144	0	182.55795	65.407471	39.966759	121.61	0.80201691	432.78537	559.24506	1.0420001	17.33304	-249.25685	-1865.0024	-88.703453	-6.11517	6.11517	1.04065	37.909641	21.116993	-8.2678576	30.195135	0.011128933	-68.685722	0.65044206	4.2498136	2.1653256	-18.313875	38.462994	19.85549	-251.29947	-1859.0128	-1.0518	-6.0623002	6.0623002	0.75645	5.895319	16526.859	6.0701904	19.130573	-227.02838	-1817.7161	-123.77121	-5.3726902	5.3726902	0.68225998	765.95081	503.47421	262.47659	686.42316	79.527588	1127.2787	848.32428	240.99762	278.95444	0.65731925	0.34268075	0.89617139	0.10382859	1.4717379	1.1075442	469.2702	1.0949206	0.026545977	6.2461734	1.9227632	1.0176851	409.64062
1	Clc1ccc(OC)c(c1)C(=O)NCCc1ccc([S+2]([O-])([O-])NC(=O)NC2CCCCC2)cc1	169	19	0.47368422	0.89999998	10	4.0739555	9.7481441	3998	49	12	60	105.62502	1.760417	27	12	0.19354838	12	62	2	12	0.19354838	48	0	19.915644	14.068549	12.592949	7.4794512	0	493.004	33	0	23	1	0	0	3	5	0	1	35	23.846724	15.518297	15.780025	9.1573982	-1	0.3442024	6.129283	166	1.3389518	2.2220881	-3.2220881	0.12998863	0.19291697	131.20033	63.426529	0	8.6190128	0	17.134132	0	98.243927	84.309677	0	32.016521	0	13.566921	16.34446	0.89879674	0.52592331	0.064344712	0.10120329	0.47407669	0.036858574	417.81601	244.48151	29.911381	47.045513	220.38	17.134132	2.223	-3.2219999	2.223	-3.2219999	0.1300045	0.19304779	0.89879674	0.52592331	0.064344712	0.10120329	0.47407669	0.036858574	417.81601	244.48151	29.911381	47.045513	220.38	17.134132	0.1300045	0.19304779	27.585306	13.347222	8.5612364	23.425711	11.273905	7.2031708	8.0030079	70.873413	42.88459	12.932415	2	3	0	2	21	67.225571	40.091728	0	11.365152	310.87128	51.457958	0	4.4520702	47.021389	58.260429	10.622711	18.439579	30.233366	55.803009	0	143.4079	94.342026	68.254288	12.67727	95.896118	10.999887	53.977234	15.596547	3.5006065	236.71272	28.528318	81.173256	101.57	0.80652082	464.86151	611.27246	4.1360002	23.050287	-264.94107	-2049.8218	-192.96986	-6.2140002	6.2140002	0.91592002	61.568916	21.958305	-11.548671	49.051521	0.026554402	-65.278641	1.5205089	5.8550811	2.4813087	-16.843056	60.600193	25.678776	-266.02872	-2030.7568	-55.597172	-5.9970498	5.9970498	0.56424999	7.1802297	18718.361	6.1618156	25.095837	-242.90778	-2003.8784	-204.47052	-5.26372	5.26372	0.77726001	808.02405	495.41299	312.61102	760.36066	47.663364	1101.3031	1007.2327	182.80199	94.070396	0.61311668	0.38688332	0.94101244	0.058987558	1.3629583	1.246538	499.00507	1.1182795	0.044153649	5.8923726	2.1136808	1.2381507	440.85938
1	[S+2]([O-])([O-])(Nc1[nH0]cc(OCCOC)c[nH0]1)c1ccccc1	152	14	0.5	1	7	3.5067382	8.4392977	1082	28	12	35	65.361336	1.8674667	14	8	0.22222222	12	36	0	8	0.22222222	24	0	12.155045	7.9556656	7.5250697	2.9880338	0	308.33798	21	0	13	0	0	0	3	4	0	1	22	15.131546	9.0960121	10.115321	4.1329932	-1	0.46827638	5.4594316	102	1.6978515	1.5424653	-2.5424652	0.18723685	0.19376095	49.507465	108.18212	0	0	0	4.1846013	0	0	94.013321	0	32.016521	0	0	16.372663	0.93243891	0.46800333	0.053808473	0.06756109	0.53199667	0.013752619	283.71942	142.40251	16.372663	20.557266	161.87419	4.1846013	1.541	-2.5409999	1.541	-2.5409999	0.18754056	0.1940181	0.93243891	0.46800333	0.053808473	0.06756109	0.53199667	0.013752619	283.71942	142.40251	16.372663	20.557266	161.87419	4.1846013	0.18754056	0.1940181	17.355371	8.5850182	5.6055365	14.210814	6.9545488	4.5036449	4.706181	41.6231	29.572899	7.9279861	3	3	0	0	11	53.960636	40.091728	0	0	203.60147	36.749458	0	1.8959	10.999887	81.742744	17.640631	41.852516	0	36.934601	0	139.04964	0	7.1425209	7.60498	59.171577	44.570946	17.955732	5.2434282	1.8990928	122.64464	41.852516	42.024612	78.379997	0.8302995	304.2767	371.35757	0.26973999	12.947021	-171.45746	-1056.9487	-104.41909	-5.1033702	5.1033702	3.2021599	55.812683	15.669092	-3.1318524	32.719475	0.047984477	-66.15892	0.43515235	2.8475649	3.4248805	4.0934148	35.851326	14.201128	-173.20657	-1045.989	0.1886	-5.2775602	5.2775602	2.61973	2.4599483	5007.457	4.0299077	14.05344	-156.26106	-1031.0582	-113.45288	-4.8151999	4.8151999	2.9820299	539.28534	329.90295	209.3824	499.81253	39.472836	508.38046	532.04071	120.52056	23.660215	0.61174101	0.38825902	0.92680532	0.073194712	0.94269288	0.98656613	313.57855	1.1348995	0.048994124	4.2148924	1.571923	0.9329502	271.6875
1	Clc1c2OC3(C(OC)=CC(=O)CC3C)C(=O)c2c(OC)cc1OC	219	10	0.5	1	5	2.9795046	8.9289761	1137	50	6	41	65.176117	1.5896615	17	7	0.1627907	6	43	3	7	0.1627907	34	0	14.522541	10.939157	7.753088	4.5325274	0	352.76999	24	0	17	1	0	0	0	6	0	0	26	17.645901	11.817472	11.399449	5.5595322	0	0.43739632	5.7004399	132	1.9785857	2.080759	-2.080759	0.099441275	0.16757442	133.7964	74.503342	12.978266	8.458519	8.458519	0	0	0	48.329624	0	0	0	27.133842	10.015024	0.8590945	0.2640886	0.11477263	0.14090551	0.73591143	0.026132872	278.06616	85.478493	37.148865	45.607388	238.19505	8.458519	2.0829999	-2.0810001	2.0829999	-2.0810001	0.099375904	0.16770783	0.8590945	0.2640886	0.11477263	0.14090551	0.73591143	0.026132872	278.06616	85.478493	37.148865	45.607388	238.19505	8.458519	0.099375904	0.16770783	18.781065	6.9575	2.7315238	16.063351	5.9080267	2.3075089	3.9542794	48.247482	28.584518	8.7191467	2	0	0	0	12	27.133842	0	0	0	222.32799	60.76614	0	2.8366001	32.999664	11.375222	34.862103	0	31.458588	111.39503	0	38.786976	18.868406	88.204941	8.6465502	58.724319	32.999664	4.4107962	24.159286	3.5006065	54.154774	11.375222	178.62627	71.059998	0.83032805	323.67355	424.85617	2.727	6.7993827	-204.01501	-1438.7821	-165.29958	-9.2086601	9.2086601	-0.68423003	78.474091	31.273085	4.391747	46.354721	0.054042324	-4.3883486	1.199212	4.7467284	0.083232015	-5.1536984	41.962975	6.393785	-203.8201	-1424.187	-180.58438	-9.3034496	9.3034496	-0.84307998	0.80432314	4294.3921	3.4890327	6.1062436	-188.77724	-1416.0491	-179.31866	-9.0026503	9.0026503	-0.68371999	567.27094	416.52161	150.74931	495.20776	72.063141	867.6145	313.70932	265.77228	553.90515	0.73425519	0.26574484	0.87296522	0.12703478	1.5294535	0.55301499	346.32553	1.131523	0.22599752	3.2283924	1.7558143	1.5347518	311.76562
1	O1CC(Oc2ccccc12)CNC(=N)N	164	9	0.44444445	0.80000001	5	2.9517479	7.4772978	392	19	6	29	47.604313	1.641528	14	4	0.13333334	6	30	1	5	0.16666667	23	0	8.2721624	5.8009648	4.7573762	2.6438468	0	208.241	15	0	10	0	0	0	3	2	0	0	16	10.673362	6.5520415	7.2540202	3.4663265	1	0.59002918	5	74	1.7620233	2.7069488	-1.7069488	0.1266389	0.19885893	0	66.532089	21.821968	0	0	43.095066	15.681574	24.509808	24.509808	0	0	0	13.43913	5.0075121	0.64014739	0.31438589	0.085959479	0.35985264	0.68561411	0.27389318	137.37367	67.466255	18.446642	77.223282	147.13069	58.776638	2.7079999	-1.705	2.7079999	-1.705	0.12666175	0.19882698	0.64014739	0.31438589	0.085959479	0.35985264	0.68561411	0.27389318	137.37367	67.466255	18.446642	77.223282	147.13069	58.776638	0.12666175	0.19882698	11.484375	5.3650794	3.2256	8.3950071	3.8252442	2.2530558	2.1408637	31.839102	18.476898	5.6221199	0	0	3	0	7	0	0	41.167557	41.167557	114.05048	37.606125	0	-1.5102	104.57968	1.8990928	6.4686494	39.365837	0	0	0	70.572739	0	10.486856	5.5475502	0	53.671741	18.01075	16.955505	32.897186	70.572739	41.264931	0	82.099998	0.75260854	214.59695	276.69232	0.69	16.621058	-118.2902	-672.90179	112.68968	-11.48537	11.48537	-4.3554902	40.551159	6.6090679	2.9322038	29.240587	0.0067438432	-55.868073	0.37484625	2.9641578	1.6537249	1.3557575	26.308384	17.052418	-118.62865	-669.16364	117.17427	-11.27467	11.27467	-4.5241899	3.887722	2183.4963	3.2381213	16.806484	-106.99172	-655.58307	118.93354	-11.54198	11.54198	-5.0145202	432.00394	318.82635	113.17758	268.1499	163.85403	863.38171	192.96777	205.64876	670.41394	0.73801726	0.26198277	0.62071168	0.37928829	1.9985507	0.44668061	236.28349	1.0304974	0.030529572	3.2508693	1.5016078	0.5680151	202.07812
1	Clc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(F)cc1	148	17	0.47058824	0.8888889	9	3.8023999	9.0479355	2035	39	12	50	77.915047	1.5583009	24	7	0.13461539	12	52	1	7	0.13461539	39	0	15.435869	12.568549	9.4477148	7.2033944	0	376.879	26	0	21	1	1	0	1	2	0	0	28	18.570704	13.993353	12.460146	9.0033503	1	0.41210872	5.8073549	134	1.3265237	2.6608386	-1.6608387	0.13093968	0.23093978	75.656624	99.292381	9.0208454	8.458519	10.324173	0	8.6190128	75.737961	54.091755	0	0	11.908636	13.566921	7.7675405	0.8606301	0.43550611	0.0887798	0.13936992	0.56449389	0.05059012	322.25809	163.07281	33.243095	52.186283	211.37155	18.943186	2.6630001	-1.6619999	2.6630001	-1.6619999	0.13067968	0.23104693	0.8606301	0.43550611	0.0887798	0.13936992	0.56449389	0.05059012	322.25809	163.07281	33.243095	52.186283	211.37155	18.943186	0.13067968	0.23104693	20.727041	9.4674559	5.75	17.338472	7.8599076	4.7478652	5.2414923	58.404034	30.137968	10.408354	2	0	1	1	22	13.566921	0	0	0	310.04871	8.458519	13.566921	3.6176	28.509541	5.6876111	0	55.318733	30.233366	0	0	153.76711	75.473625	54.108757	10.1215	26.98653	40.345341	0	6.37115	12.621625	216.61909	61.006344	39.148643	41.740002	0.75316024	374.44437	500.39682	4.598	4.7882247	-204.65588	-1416.4097	51.575958	-11.81326	11.81326	-3.6703899	82.125374	6.9001226	15.764245	70.112411	0.0003061773	-54.336735	1.3179791	6.272841	0.31788719	-2.4782848	54.348167	4.7651339	-203.90707	-1404.2968	95.267662	-11.73322	11.73322	-3.9470899	1.1042272	13668.452	6.0222492	5.0953035	-188.97839	-1389.3201	60.544949	-11.76665	11.76665	-4.1185899	647.19806	388.37448	258.82358	552.11499	95.083092	1034.2412	430.16479	129.5509	604.07648	0.60008597	0.39991403	0.85308504	0.14691499	1.598029	0.66465712	397.73157	1.0303838	0.023928046	5.0750833	1.3635279	0.78504908	365.76562
1	Brc1ccc2NC(=O)CN3CCOC3(c2c1)c1ccccc1F	185	8	0.5	1	4	2.7778742	8.8237152	970	46	12	38	67.331017	1.7718689	15	1	0.024390243	12	41	1	1	0.024390243	28	0	13.821195	9.6627722	8.2439308	4.9189377	0	378.22098	23	1	17	0	1	0	2	2	0	0	26	16.026733	11.03517	11.109028	6.6017551	1	0.46357921	5.7004399	130	1.7427512	2.6253014	-1.6253014	0.11547655	0.19865519	2.2522078	79.758972	22.213171	23.570307	8.6190128	12.949531	0	61.274521	68.134659	0	0	14.412392	13.566921	0.13689101	0.83810169	0.51329827	0.091616973	0.16189833	0.48670173	0.070281349	257.20383	157.52538	28.116203	49.684746	149.3632	21.568544	2.6270001	-1.626	2.6270001	-1.626	0.11534069	0.19864699	0.83810169	0.51329827	0.091616973	0.16189833	0.48670173	0.070281349	257.20383	157.52538	28.116203	49.684746	149.3632	21.568544	0.11534069	0.19864699	16.467455	6.3786983	2.7085257	13.736318	5.2742534	2.2246878	3.1499486	47.332893	23.745106	8.9133892	2	0	1	1	17	16.070677	0	0	5.6825762	244.54057	19.649082	0	2.3125999	3.1243138	23.269535	34.862103	57.805416	6.37115	0	0	135.67841	0	63.670956	8.8088398	37.98642	14.960114	0	6.37115	32.943623	123.50229	63.064198	45.954094	42.77	0.90000772	306.88858	420.24194	3.9070001	5.7228999	-185.05788	-1325.1147	131.45538	-12.55435	12.55435	-4.2325301	89.474487	12.782898	6.0636697	53.350735	0.23398808	-47.022182	0.36605161	6.7874036	0.72616333	15.95341	47.287067	5.6017165	-184.82172	-1310.9755	139.68936	-12.68141	12.68141	-4.4423599	1.9838301	4446.9131	3.4289134	5.6490135	-170.9653	-1295.5117	120.78294	-12.6736	12.6736	-4.5521102	517.75494	277.17288	240.58205	457.21265	60.542294	728.13318	391.1864	36.590847	336.94678	0.53533608	0.46466392	0.88306767	0.11693233	1.4063278	0.75554353	319.65845	1.2486404	0.4853088	2.2293596	1.9341463	1.5530634	302.90625
1	Clc1cc2NCN[S+2]([O-])([O-])c2cc1[S+2]([O-])([O-])N	267	7	0.42857143	0.75	4	2.633986	7.9134102	460	29	6	25	57.690033	2.3076012	8	2	0.07692308	6	26	0	2	0.07692308	20	0	10.655534	3.8618073	7.7229781	1.6547005	0	297.74301	17	0	7	1	0	0	3	4	0	2	18	12.844935	4.4307213	7.7161622	2.2996597	0	0.54234898	5.1699252	94	2.1891959	1.526812	-1.526812	0.20287257	0.25282782	42.573959	17.149784	26.880259	0	0	0	8.3692026	38.557255	29.581947	34.546043	9.0437498	32.016521	0	0.13689101	0.83034682	0.60238236	0.13461444	0.16965319	0.39761764	0.035038751	198.33299	143.88242	32.153416	40.522617	94.973206	8.3692026	1.526	-1.527	1.526	-1.527	0.20314547	0.25278324	0.83034682	0.60238236	0.13461444	0.16965319	0.39761764	0.035038751	198.33299	143.88242	32.153416	40.522617	94.973206	8.3692026	0.20314547	0.25278324	13.432098	4.2806182	2.5599999	15.170983	4.8725557	2.9319811	4.3483214	32.142345	22.777657	6.2059088	4	0	0	3	7	64.033043	0	0	33.892902	98.878403	26.910769	0	-0.32499999	47.69643	114.35413	13.281486	18.01075	0	3.1014678	0	38.786976	0	41.905392	6.1976399	96.343376	0	19.506466	0	55.55954	35.286369	18.01075	52.43013	118.36	1.0637167	238.85561	279.90817	-0.50400001	9.29918	-159.15872	-892.97736	-95.377831	-9.8415003	9.8415003	-1.09227	13.63329	12.688347	-10.993504	12.741953	0.043369398	-8.4509201	-0.093750939	2.1431534	3.4777567	-13.889782	23.735456	9.9534063	-161.2088	-877.07349	172.75723	-10.39142	10.39142	-2.09986	0.53485435	2798.0286	3.0655279	7.8297677	-143.18515	-850.49896	-102.23515	-9.8132696	9.8132696	-1.25667	422.41327	172.64178	249.7715	351.75659	70.656677	263.45135	381.40109	77.129723	117.94972	0.40870348	0.59129649	0.83273095	0.16726907	0.62368155	0.90290976	244.34439	1.446232	0.072802834	2.8180575	1.483169	0.76036829	205.875
1	O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1	223	12	0.5	1	6	3.1649306	9.1329422	1425	59	0	56	74.156853	1.3242295	30	7	0.11864407	0	59	3	7	0.11864407	56	0	15.701743	13.543606	9.9570475	8.7507658	0	362.466	26	0	21	0	0	0	0	5	0	0	29	18.905413	13.905413	12.170505	9.2313471	0	0.42228913	5.8579812	154	1.6778669	2.1964543	-2.1964543	0.095956005	0.17822158	106.80519	21.966473	14.951293	16.917038	30.972517	0	0	64.462784	39.703896	0	0	0	27.133842	23.30262	0.76486051	0.44655156	0.14567932	0.23513952	0.55344844	0.089460187	264.80667	154.60313	50.436462	81.408981	191.61252	30.972517	2.2019999	-2.1949999	2.2019999	-2.1949999	0.095821977	0.17813212	0.76486051	0.44655156	0.14567932	0.23513952	0.55344844	0.089460187	264.80667	154.60313	50.436462	81.408981	191.61252	30.972517	0.095821977	0.17813212	19.322235	6.25	2.4860198	17.419827	5.6102409	2.2246342	3.7588236	60.973789	34.712212	9.6206436	5	0	0	3	19	27.133842	0	0	0	224.636	16.917038	40.700764	1.7816	76.155678	11.375222	54.193081	20.926258	13.232388	3.185575	0	17.643185	132.07884	66.652031	9.5142403	47.724434	76.155678	13.232388	9.6542244	0	149.72202	32.301479	66.652031	94.830002	0.73470789	346.21567	493.34708	1.0140001	5.8495789	-204.0636	-1729.9471	-230.53767	-9.9977102	9.9977102	0.031169999	87.906586	18.278046	1.1808913	49.202709	0.13010406	-5.8153911	0.45575806	11.172195	2.047415	8.6677694	48.02182	4.7965231	-204.70654	-1698.0763	-168.3958	-10.16277	10.16277	-0.20569	1.1184801	5514.2686	3.9004107	6.0041323	-191.68932	-1701.8451	-217.27602	-10.11172	10.11172	-0.056129999	550.99365	391.56699	159.42667	402.12314	148.8705	862.23047	349.94153	232.1403	512.28894	0.71065605	0.28934392	0.72981447	0.27018553	1.5648646	0.63510996	367.47705	1.0264978	0.12149316	3.4133759	1.5941523	1.1897619	353.10938
1	[S+2]1([O-])([O-])NCNc2cc(c([S+2]([O-])([O-])N)cc12)C(F)(F)F	272	7	0.42857143	0.75	4	2.7331748	8.4014025	703	35	6	28	67.096161	2.3962915	8	3	0.10344828	6	29	0	3	0.10344828	23	0	11.155534	4.3618073	7.9729781	1.9047005	0	331.29498	20	0	8	0	3	0	3	4	0	2	21	15.344935	4.9307213	8.9274874	2.588335	0	0.48464775	5.3923173	112	2.3059595	1.9570975	-1.9570975	0.21800162	0.19725502	42.573959	17.149784	22.360512	2.2085397	0	0	17.414705	38.557255	0	34.546043	44.769657	32.016521	0	0.13689101	0.80309319	0.59597212	0.12772781	0.19690683	0.40402788	0.069179028	202.16576	150.02637	32.153416	49.568119	101.7075	17.414705	1.956	-1.959	1.956	-1.959	0.21830265	0.19703931	0.80309319	0.59597212	0.12772781	0.19690683	0.40402788	0.069179028	202.16576	150.02637	32.153416	49.568119	101.7075	17.414705	0.21830265	0.19703931	16.371881	5.0253062	3.2766211	16.48278	5.0612097	3.3009183	4.1711402	33.393345	25.966656	6.2808309	4	0	0	3	10	64.033043	0	0	33.892902	111.75666	26.910769	0	0.3256	47.69643	114.35413	13.281486	18.01075	3.185575	3.1014678	7.7595162	35.286369	0	47.637089	6.17454	96.343376	44.880341	27.265982	3.185575	52.058933	35.286369	18.01075	13.281486	118.36	1.1124443	251.73387	297.80817	-0.16124	7.8629627	-211.64108	-1219.1796	-237.78275	-9.9704199	9.9704199	-1.40356	13.161684	12.088862	-14.561771	11.245313	0.052775357	-8.9374094	0.24607334	2.9082322	3.5346351	-13.379572	25.807083	8.7970543	-213.75337	-1200.4636	42.127041	-10.55426	10.55426	-2.3475499	0.67883897	3360.1624	3.1847305	6.5802379	-191.89868	-1160.7667	-244.43532	-10.00757	10.00757	-1.63047	433.16553	167.77327	265.39227	365.29425	67.871277	328.16452	519.90344	97.619003	191.73895	0.38731906	0.61268097	0.84331328	0.15668669	0.75759608	1.2002419	252.1795	1.4901173	0.080635369	2.8007579	1.6526071	0.79531348	222.32812
1	Fc1cc2C(=O)C(=CN3c2c(CCC3C)c1C)C(=O)O	269	8	0.5	1	4	2.7400255	8.4013138	685	40	6	33	55.001041	1.6666983	13	3	0.085714288	6	35	3	3	0.085714288	26	0	11.196187	9.1462641	6.4965367	4.9551773	0	274.271	20	0	15	0	1	0	1	3	0	0	22	14.60193	10.02458	9.4135914	6.0292754	-1	0.49991596	5.4594316	112	1.9356253	1.0184106	-2.0184104	0.19381496	0.26975518	58.973297	25.447811	9.0208454	8.458519	0	0	0	88.31588	0	0	0	11.908636	13.566921	27.133842	0.78334504	0.58035558	0.21665494	0.21665494	0.41964442	0	190.21635	140.92528	52.609398	52.609398	101.90047	0	1.016	-2.0190001	1.016	-2.0190001	0.19389763	0.26944032	0.78334504	0.58035558	0.21665494	0.21665494	0.41964442	0	190.21635	140.92528	52.609398	52.609398	101.90047	0	0.19389763	0.26944032	14.917356	5.3252597	2.2940443	10.993981	3.8562167	1.6398821	2.1197588	39.13131	20.26869	7.1034479	1	2	0	0	13	40.700764	27.133842	0	0	163.00508	29.86657	0	1.37659	45.807655	7.151619	27.844185	0	33.418941	22.05398	0	43.978558	18.868406	84.368889	6.94665	90.407776	14.960114	3.1243138	16.724268	11.877766	72.594353	7.151619	66.652031	60.439999	0.80062491	242.82574	342.57114	2.402	19.947903	-162.78802	-1012.3141	-152.4063	-4.8312702	4.8312702	2.3378899	57.404312	7.3518333	0.76916927	43.190041	0.26658008	-68.707413	1.4246953	4.0376067	0.49378639	1.1335533	42.420872	19.032272	-162.86037	-1006.2176	-150.3149	-4.60253	4.60253	1.98086	4.577816	2805.5833	3.198318	20.001453	-150.16669	-988.95807	-170.21582	-4.6149001	4.6149001	2.18928	458.44571	251.82381	206.62189	332.18155	126.26414	255.853	417.16959	45.201927	161.31659	0.54929912	0.45070091	0.72458214	0.27541789	0.55808789	0.9099651	266.1467	1.1151352	0.057023298	2.5604808	2.1216807	0.61143136	245.95312
1	O=C(O)C(C)c1ccc(cc1)CC(C)C	75	9	0.44444445	0.80000001	5	2.9862158	7.4744163	404	19	6	32	40.407413	1.2627317	17	7	0.21875	6	32	1	7	0.21875	25	0	9.4877052	8.6712084	5.3008184	4.89257	0	205.27699	15	0	13	0	0	0	0	2	0	0	15	11.422285	9.4222851	7.0029078	5.848207	-1	0.56650949	4.9068904	70	2.3077445	0.66262025	-1.6626202	0.093652509	0.33032438	70.158516	17.061544	0	0	0	0	0	13.118393	105.26265	0	0	0	0	27.133842	0.88341314	0.62523866	0.11658689	0.11658689	0.37476134	0	205.6011	145.51488	27.133842	27.133842	87.220062	0	0.66299999	-1.661	0.66299999	-1.661	0.093514331	0.33052379	0.88341314	0.62523866	0.11658689	0.11658689	0.37476134	0	205.6011	145.51488	27.133842	27.133842	87.220062	0	0.093514331	0.33052379	13.066667	5.915	4.1652894	10.32718	4.5893908	3.1831889	3.1596975	35.819481	20.500519	6.1413102	0	2	0	0	12	27.133842	27.133842	0	0	176.10197	14.708499	0	1.73847	42.683342	1.4640081	23.862217	0	10.781946	18.868406	4.4107962	70.572739	0	99.978043	5.8406	66.545563	0	4.4107962	10.781946	0	89.441139	1.4640081	99.978043	40.130001	0.67263645	232.73494	305.18268	3.7349999	16.842379	-110.21702	-646.56555	-120.34958	-4.3159099	4.3159099	3.5776899	31.823467	3.7622583	-0.79370469	25.832661	0.014752591	-62.164246	0.47782359	3.287046	0.21234021	-1.5510746	26.626366	17.044361	-110.53772	-641.4071	-103.9209	-4.3108702	4.3108702	3.20697	4.1427407	2258.4033	3.3168864	17.192253	-103.73351	-635.36694	-122.89584	-4.3161402	4.3161402	3.4339001	444.79083	273.58328	171.20758	380.91769	63.87315	181.38571	284.37579	102.37569	102.99007	0.61508298	0.38491705	0.85639733	0.14360267	0.40780002	0.6393472	257.37332	0.93393958	0.10381892	3.2284563	1.1984876	1.040239	219.79688
1	Oc1ccc(cc1)C(O)C(N1CCC(CC1)Cc1ccccc1)C	114	15	0.46666667	0.875	8	3.6234267	8.8313322	1542	35	12	52	67.578262	1.299582	28	8	0.14814815	12	54	0	8	0.14814815	42	0	14.358165	12.963737	8.9872952	7.5097079	0	326.45999	24	0	21	0	0	0	1	2	0	0	26	16.940947	14.363597	11.63103	9.3264999	1	0.43739632	5.7004399	122	1.4009056	2.6663909	-1.6663908	0.13077362	0.22877446	60.056488	98.823959	8.050889	0	20.648346	0	8.6190128	56.375877	85.784325	0	0	0	0	15.535081	0.87340152	0.44560036	0.043897554	0.12659848	0.55439961	0.082700923	309.09155	157.69528	15.535081	44.802441	196.1987	29.267359	2.668	-1.6670001	2.668	-1.6670001	0.13080959	0.22855429	0.87340152	0.44560036	0.043897554	0.12659848	0.55439961	0.082700923	309.09155	157.69528	15.535081	44.802441	196.1987	29.267359	0.13080959	0.22855429	18.781065	9.087347	5.25	15.258987	7.3122406	4.1952	4.6490579	58.334206	31.929796	9.8521032	2	0	1	2	20	0	0	0	0	281.49307	8.458519	27.133842	2.44717	53.894768	0	3.9819686	36.879158	10.781946	18.868406	0	158.78867	44.20546	38.569443	9.6206303	3.1243138	50.770454	4.4107962	22.065195	0	215.39388	36.879158	33.326015	44.900002	0.66809642	353.89398	488.64203	4.2309999	4.0692153	-169.83342	-1308.5913	76.595001	-11.65068	11.65068	-3.37079	74.675842	7.831749	11.05475	61.625736	0.0029269245	-47.18198	0.49791849	6.4310203	1.2386684	-1.7135065	50.570984	3.6834652	-170.25249	-1292.34	115.54526	-11.51773	11.51773	-3.6609001	0.62868446	7511.8477	4.796875	3.9438114	-158.86345	-1288.2073	83.858009	-11.7841	11.7841	-3.7435601	603.39899	413.77881	181.04694	523.3443	80.054665	1103.9619	301.80524	232.73187	802.15662	0.68574661	0.30004516	0.86732715	0.13267286	1.829572	0.50017524	384.5376	0.94140035	0.071773298	4.3897228	1.3601598	1.1760304	346.78125
1	O=C(NC1CCN(CC1)CCc1c[nH]c2ccccc21)c1ccccc1	208	16	0.5	1	8	3.7698245	9.0501995	2016	37	15	52	71.349052	1.3720971	26	6	0.10909091	16	55	1	6	0.10909091	38	0	15.001742	13.093493	9.5388937	7.1967587	0	348.47	26	0	22	0	0	0	3	1	0	0	29	17.769375	14.77781	12.792827	9.2659864	1	0.42228913	5.8579812	136	1.1383163	2.8241408	-1.8241407	0.12337065	0.19755313	82.704765	112.08854	0	17.238026	0	12.949531	8.6190128	38.973251	73.529427	0	0	0	13.566921	0.27378201	0.90162545	0.35100916	0.038452458	0.098374531	0.64899081	0.059922069	324.534	126.34338	13.840703	35.409248	233.59987	21.568544	2.8269999	-1.824	2.8269999	-1.824	0.12309869	0.19736843	0.90162545	0.35100916	0.038452458	0.098374531	0.64899081	0.059922069	324.534	126.34338	13.840703	35.409248	233.59987	21.568544	0.12309869	0.19736843	19.322235	9.4674559	5.0934258	14.220612	6.8756871	3.6639664	3.7606337	60.158619	32.021381	10.574932	1	0	1	2	20	13.566921	0	0	11.365152	284.22513	19.649082	0	2.18767	21.135065	5.2587838	20.767498	55.318733	30.233366	18.868406	0	180.72012	37.736813	0	10.44966	26.98653	0	34.79628	10.353119	4.7171016	232.60823	60.577518	0	49.330002	0.68329853	359.94324	509.98206	3.977	4.5035486	-178.17084	-1351.7815	182.27834	-11.01054	11.01054	-3.57479	70.776817	6.2936158	18.064817	62.956947	0.012761478	-48.846146	0.36493388	5.1297021	0.25684229	-3.9811466	44.892132	4.6309962	-178.50786	-1344.1664	200.61394	-10.98221	10.98221	-3.81675	0.73832178	10417.073	5.4675174	4.9490099	-163.9518	-1327.0808	170.34113	-10.97822	10.97822	-4.0226898	660.49524	473.68619	186.80908	617.10803	43.387199	1339.1108	340.73975	286.87711	998.37109	0.71716815	0.28283182	0.93431109	0.065688886	2.0274343	0.51588523	400.39499	0.96158665	0.034180705	5.172637	1.4118129	0.95631844	362.39062
1	O=C1N(Cc2ccc(cc2)c2ccccc2c2[nH0][nH0][nH0][nH]2)C(=NC21CCCC2)CCCC	180	15	0.46666667	0.875	8	3.7259567	9.6982937	3125	51	17	59	87.087799	1.4760643	27	8	0.12698413	17	63	2	8	0.12698413	44	0	18.367186	15.275657	11.482031	9.0200377	0	427.53198	32	0	25	0	0	0	6	1	0	0	36	21.968044	16.85516	15.699438	10.968875	-1	0.36708876	6.1699252	174	1.1742132	1.7111672	-2.7111673	0.14996758	0.10848207	83.421417	67.036751	11.190562	0	0	12.949531	0	32.729557	142.89085	0	0	0	64.410583	0	0.8134234	0.57890511	0.15534501	0.18657659	0.42109489	0.031231591	337.26913	240.03099	64.410583	77.360115	174.59825	12.949531	1.71	-2.711	1.71	-2.711	0.1502924	0.10844707	0.8134234	0.57890511	0.15534501	0.18657659	0.42109489	0.031231591	337.26913	240.03099	64.410583	77.360115	174.59825	12.949531	0.1502924	0.10844707	23.728395	10.726644	5.0347223	17.28437	7.7277451	3.5989478	4.1740375	69.405411	35.094589	12.419415	2	4	0	0	22	64.410583	45.161087	0	0	295.66953	35.330658	0	4.6729002	16.663008	60.454994	23.862217	0	3.185575	16.78553	0	153.03012	132.07884	51.765594	12.2933	23.862217	86.316826	0	3.185575	11.884645	291.66388	7.5867038	33.326015	71.339996	0.72158206	414.62924	592.49255	5	21.503635	-222.59402	-1915.5582	86.150993	-4.9881802	4.9881802	2.2506199	74.240776	14.12041	0.3745937	44.719929	0.053727236	-50.644215	-0.28374422	6.1069007	0.56212515	9.523551	44.345333	21.790768	-223.13367	-1899.7568	-2.3747499	-5.0872698	5.0872698	2.1076901	5.4526792	9436.6309	4.6981206	21.653646	-201.45387	-1877.7028	31.09236	-5.21348	5.21348	1.93046	724.96216	434.45792	290.50424	597.99225	126.96988	742.92303	787.55701	143.95367	44.633949	0.59928358	0.40071642	0.82485998	0.17514001	1.0247749	1.0863422	465.21542	1.002383	0.087600678	4.0626731	2.6737733	1.2024461	426.51562
1	O=C(NN)c1cc[nH0]cc1	171.39999	6	0.5	1	3	2.3375406	6.3134742	121	11	6	17	29.570721	1.7394542	7	3	0.17647059	6	17	1	3	0.17647059	10	0	5.2422132	3.309401	2.7532139	1.4940169	1	137.142	10	0	6	0	0	0	3	1	0	0	10	7.3973413	3.9831276	4.842535	2.1498299	0	0.72192812	4.321928	44	2.2869501	1.1285032	-1.1285032	0.23562644	0.25661445	35.700371	17.061544	17.238026	8.6190128	0	12.949531	0	24.509808	0	0	0	10.389583	23.124851	0	0.68939692	0.38788143	0.22403786	0.31060311	0.61211854	0.086565241	103.12876	58.024242	33.514435	46.463966	91.568481	12.949531	1.128	-1.128	1.128	-1.128	0.2358156	0.25709221	0.68939692	0.38788143	0.22403786	0.31060311	0.61211854	0.086565241	103.12876	58.024242	33.514435	46.463966	91.568481	12.949531	0.2358156	0.25709221	8.1000004	4	2.2857144	5.1775813	2.4106653	1.3116715	1.2481415	19.329552	8.6104488	3.7315934	3	0	0	2	5	19.249496	0	0	9.4210396	74.424538	12.949531	21.480953	-0.31490001	50.662895	22.044313	0	0	27.047791	0	0	69.71508	0	0	3.5890601	23.862217	16.78553	17.888229	3.185575	32.774666	69.71508	5.2587838	0	68.010002	0.78121865	149.59273	175.5488	-0.79699999	1.5532141	-78.253372	-343.46234	22.969931	-10.31656	10.31656	-0.60385001	28.304241	2.68539	1.9430073	21.216099	0.034015078	-3.5955875	0.80402195	1.189254	0.37832502	2.3754625	19.27309	1.5938083	-78.433968	-341.82275	17.25305	-10.08151	10.08151	-0.54086	0.24167195	748.40375	2.3360534	1.5333649	-69.286766	-329.47137	20.152269	-9.9484196	9.9484196	-0.75840998	311.14252	210.86942	100.27309	228.28008	82.862434	237.8607	113.10805	110.59633	124.75266	0.67772615	0.32227382	0.73368335	0.26631665	0.76447511	0.36352488	157.85312	1.0554459	0.022919886	2.2854826	1.295239	0.34600642	129.9375
1	Oc1ccc(cc1)C(O)C(NC(C)COc1ccccc1)C	102.5	14	0.5	1	7	3.5505486	8.5859385	1247	29	12	46	64.231209	1.3963307	24	11	0.23404256	12	47	0	11	0.23404256	35	0	13.015336	11.13531	7.5582795	5.9170079	0	302.39398	22	0	18	0	0	0	1	3	0	0	23	15.949383	12.53517	10.558551	7.6791053	1	0.4530769	5.523562	106	1.6505151	2.8662941	-1.8662943	0.12113953	0.20427032	25.592316	76.632446	26.148144	0	20.648346	0	17.238026	88.723511	61.274521	0	0	0	0	18.038837	0.83270758	0.50265872	0.053960647	0.16729242	0.49734128	0.11333176	278.37094	168.03687	18.038837	55.925209	166.25928	37.886372	2.8640001	-1.8660001	2.8640001	-1.8660001	0.12115922	0.20418006	0.83270758	0.50265872	0.053960647	0.16729242	0.49734128	0.11333176	278.37094	168.03687	18.038837	55.925209	166.25928	37.886372	0.12115922	0.20418006	18.340265	9.333333	6.2040815	14.602181	7.3447256	4.8409681	4.8749552	51.189034	28.152967	8.8479309	2	0	1	2	16	0	0	5.6825762	5.6825762	247.21799	19.420795	27.133842	1.9405	79.78109	0	7.9639373	20.926258	3.185575	0	0	158.78867	6.4686494	77.138885	8.5964003	0	79.78109	0	28.105019	0	158.78867	20.926258	66.652031	66.300003	0.68993068	334.29614	438.2962	3.302	5.0531788	-164.64392	-1150.9109	54.770489	-11.64031	11.64031	-3.6115401	75.607925	11.213991	3.7473392	52.651791	0.0043329787	-51.834694	0.61360133	5.2000351	3.1001251	5.9241714	48.904449	5.0012789	-165.10843	-1140.1404	85.132568	-11.42711	11.42711	-3.8341501	1.6696899	6172.8813	4.518116	4.9687257	-153.46996	-1133.1985	61.97192	-11.7171	11.7171	-3.98789	596.23602	381.37766	214.8584	501.60004	94.636009	1092.2656	400.92578	166.51926	691.33984	0.63964206	0.36035794	0.8412776	0.15872239	1.8319348	0.67242795	358.98752	0.96083879	0.084186614	4.043467	1.7817622	1.1732091	314.71875
1	O=C(CC)C1(CCN(C)CC1)c1cccc(O)c1	156	8	0.5	1	4	2.7746511	8.0802059	558	30	6	40	54.166267	1.3541567	22	6	0.14634146	6	41	1	6	0.14634146	34	0	11.200397	9.8449354	6.7239718	5.0891342	0	248.34599	18	0	15	0	0	0	1	2	0	0	19	13.173362	10.596012	8.5813522	6.0328054	1	0.52150291	5.2479277	92	2.1422665	2.2617302	-1.2617302	0.15394764	0.28518263	64.492416	105.00111	8.458519	0	10.324173	0	8.6190128	26.718348	43.257484	0	0	0	13.566921	7.7675405	0.86024678	0.31682354	0.074025169	0.13975321	0.68317646	0.065728046	247.92787	91.310295	21.334461	40.277645	196.89522	18.943186	2.263	-1.261	2.263	-1.261	0.15377817	0.28548771	0.86024678	0.31682354	0.074025169	0.13975321	0.68317646	0.065728046	247.92787	91.310295	21.334461	40.277645	196.89522	18.943186	0.15377817	0.28548771	14.409972	5.9698215	2.9629629	11.878983	4.8613086	2.3909576	3.208189	43.773445	26.328554	7.2991776	2	0	1	1	13	13.566921	0	0	0	216.77492	16.917038	13.566921	0.91759998	28.509541	5.6876111	23.862217	36.879158	3.185575	32.897186	0	70.572739	56.605217	38.569443	7.09375	26.98653	25.385227	0	8.4290028	0	127.17796	42.566769	66.223206	41.740002	0.67793941	288.20551	366.32477	2.8099999	10.504329	-132.90894	-936.6803	81.423813	-11.79793	11.79793	-3.7262299	62.746094	6.6480393	15.882199	53.234825	0.023703193	-48.349903	0.35908252	6.4069824	0.6696521	-3.9265375	37.352623	11.404919	-133.28577	-923.60901	115.90833	-11.52281	11.52281	-4.0290899	2.9642146	2423.0415	3.1235743	10.906976	-124.00965	-919.39575	81.831177	-11.87152	11.87152	-4.2139902	479.72961	372.18964	107.53999	404.37271	75.356903	842.26514	135.60793	264.64966	706.65723	0.77583212	0.2241679	0.84291798	0.15708204	1.755708	0.28267571	289.543	0.93144304	0.22235724	2.7031748	1.7900541	1.274676	266.625
1	O=C(c1ccccc1)c1cccc(c1)C(C)C(=O)O	94	10	0.5	1	5	3.1098776	8.1981049	724	28	12	32	43.139397	1.3481061	13	5	0.15151516	12	33	2	5	0.15151516	19	0	10.498247	9.2735023	5.9991236	5.3867512	0	253.27699	19	0	16	0	0	0	0	3	0	0	20	13.828063	10.828063	9.0922241	7.3601732	-1	0.5023343	5.321928	94	1.8972659	0.97921324	-1.9792132	0.19724651	0.27748603	36.187122	38.388474	0	8.458519	0	0	0	14.463444	116.78691	0	0	0	13.566921	27.133842	0.84037989	0.67435718	0.15962008	0.15962008	0.32564285	0	214.28447	171.95111	40.700764	40.700764	83.034119	0	0.98000002	-1.979	0.98000002	-1.979	0.19693878	0.27741283	0.84037989	0.67435718	0.15962008	0.15962008	0.32564285	0	214.28447	171.95111	40.700764	40.700764	83.034119	0	0.19693878	0.27741283	15.39	7.1358023	3.9861591	10.563126	4.7851486	2.6246386	2.6603227	39.23431	17.085691	7.3594999	1	2	0	0	14	40.700764	27.133842	0	0	180.51906	23.167019	0	1.771	42.683342	7.151619	23.862217	0	33.418941	0	4.4107962	158.78867	0	33.326015	6.9738498	90.407776	0	0	13.967521	0	158.78867	7.151619	33.326015	57.200001	0.72770739	254.98523	348.04785	3.714	16.929802	-138.31252	-838.41028	-101.00881	-4.4976501	4.4976501	1.78765	58.402267	5.2085395	-0.16359459	39.111515	0.017270744	-63.575005	1.2428318	3.5685129	0.36031964	9.2535992	39.275108	17.784435	-138.59387	-830.80786	-91.702026	-4.4442601	4.4442601	1.67777	4.303741	3205.6528	3.5576267	17.496569	-129.13802	-821.41321	-107.39553	-4.4818001	4.4818001	1.68872	485.20245	246.47128	238.73117	393.86703	91.335419	241.54185	472.44897	7.7401123	230.90712	0.50797617	0.49202383	0.8117581	0.18824187	0.49781665	0.97371519	277.97855	1.0006005	0.10669404	3.4826765	1.2558098	1.1375834	253.125
1	S1CC(NC1CCSCC(=O)OCC)C(=O)O	142	12	0.5	1	6	3.3849857	7.8108001	659	18	0	34	60.267586	1.7725761	17	9	0.2647059	0	34	2	9	0.2647059	32	0	11.350068	6.6902347	7.7428532	2.6658318	1	279.38101	17	0	10	0	0	0	1	4	0	2	17	12.673362	6.8449349	8.130229	2.7651849	0	0.52255934	5.0874629	76	2.0078437	2.2804744	-2.2804744	0.15264396	0.23849829	66.297935	44.836815	31.507254	0	0	14.708499	17.238026	18.747677	19.760618	0	19.760618	0	13.566921	29.637598	0.72777474	0.36757484	0.15650298	0.27222529	0.63242513	0.1157223	200.91092	101.47343	43.204517	75.151047	174.58853	31.946526	2.2780001	-2.28	2.2780001	-2.28	0.15276559	0.23859648	0.72777474	0.36757484	0.15650298	0.27222529	0.63242513	0.1157223	200.91092	101.47343	43.204517	75.151047	174.58853	31.946526	0.15276559	0.23859648	15.058824	8.1632652	5.9281664	16.193439	8.8195553	6.4285517	8.4011135	39.04348	27.934519	6.9544988	1	2	1	0	10	40.700764	27.133842	5.6825762	5.6825762	175.52548	31.920755	0	-2.0283999	60.694096	9.2094727	65.053413	72.626953	0	0	0	0	18.868406	97.765099	6.5543399	101.40766	18.01075	0	6.3290963	0	18.868406	81.836426	97.765099	83.040001	0.85600501	276.06195	326.37775	1.152	10.164174	-147.07541	-826.16943	-137.87512	-9.4130001	9.4130001	-0.93519998	10.220494	7.1795082	-21.039642	-4.435029	0.020509627	-27.299181	0.10237689	1.9684879	1.7418777	5.3846397	16.604614	10.947206	-150.56654	-826.94135	-119.36072	-9.1964102	9.1964102	-0.60847998	2.7656736	5541.3643	4.4535871	9.5113459	-136.83167	-807.72705	-126.44959	-9.7128897	9.7128897	-1.38933	521.29437	325.28302	193.49136	395.07458	126.21978	740.99475	441.16031	131.79167	299.83444	0.62399107	0.37117487	0.75787234	0.24212766	1.4214517	0.84627867	294.74878	1.1320281	0.030111048	4.5276966	1.1700847	0.78567016	246.79688
1	N#Cc1ccc(cc1)C([nH0]1[nH0]c[nH0]c1)c1ccc(C#N)cc1	181	12	0.5	1	6	3.2277224	8.6350002	1058	32	17	33	47.314751	1.4337803	11	5	0.14285715	17	35	0	5	0.14285715	16	2	11.586921	9.350853	6.6582928	4.7200847	0	285.31	22	0	17	0	0	0	5	0	0	0	24	15.363597	11.372033	10.813193	6.7491498	0	0.46637034	5.5849624	112	1.6330545	1.4356453	-1.4356453	0.096108988	0.16733541	0	83.404564	54.150585	0	0	0	0	53.436695	49.019615	0	44.906017	5.6825762	0	0	0.98044538	0.52665132	0.019554628	0.019554628	0.47334868	0	284.91748	153.04491	5.6825762	5.6825762	137.55515	0	1.4349999	-1.437	1.4349999	-1.437	0.096167244	0.16701461	0.98044538	0.52665132	0.019554628	0.019554628	0.47334868	0	284.91748	153.04491	5.6825762	5.6825762	137.55515	0	0.096167244	0.16701461	16.84375	8.203125	4.1103301	10.187988	4.8291588	2.3724232	2.2363369	42.754723	16.645277	8.4363003	4	0	0	0	17	50.588596	0	0	0	232.18172	0	0	2.754668	0	35.225109	0	95.322205	12.7423	0	0	174.71654	3.9819686	0	7.9688001	0	97.343819	0	49.927761	0	174.71654	0	0	78.290001	0.73139507	290.60007	390.09012	1.789	2.6625919	-145.59956	-960.25366	207.16151	-10.14709	10.14709	-0.94492	48.863766	3.8340449	1.846364	38.348293	0.013789124	-3.172857	0.85557991	4.661355	0.30380809	1.1507068	36.501926	2.6619484	-145.71954	-957.50562	167.3936	-10.0179	10.0179	-1.0556999	0.51042998	4017.4836	3.7524817	2.8789389	-129.66791	-933.36389	182.01897	-10.30237	10.30237	-1.15043	533.12164	299.47931	233.64232	510.6319	22.489752	429.75281	335.74402	65.83699	94.008804	0.56174672	0.43825331	0.95781499	0.042185031	0.80610651	0.62976998	309.99551	1.0277969	0.20940879	2.8242602	1.9830201	1.2924155	277.59375
1	Clc1cccc(Cl)c1OC(C)C1=NCCN1	126	8	0.5	1	4	2.8406262	7.7016621	443	21	6	29	50.721985	1.7490339	13	4	0.13333334	6	30	1	4	0.13333334	23	0	10.39965	6.7236147	5.8908691	3.1100423	0	260.14398	16	0	11	2	0	0	2	1	0	0	17	11.543606	7.4222851	7.6815405	3.8938468	1	0.56510133	5.0874629	80	1.8687662	2.199317	-1.1993169	0.13815665	0.2724106	12.796158	43.162582	34.84317	4.9049287	0	11.190562	17.238026	43.257484	71.4188	0	0	0	0.27378201	2.503756	0.87082982	0.48617157	0.011496944	0.12917018	0.51382846	0.11767324	210.38312	117.45382	2.7775381	31.206127	124.13542	28.428589	2.197	-1.201	2.197	-1.201	0.1383705	0.27227309	0.87082982	0.48617157	0.011496944	0.12917018	0.51382846	0.11767324	210.38312	117.45382	2.7775381	31.206127	124.13542	28.428589	0.1383705	0.27227309	12.456747	5.5576558	3.0297265	11.649716	5.1730204	2.8100357	3.7665136	35.390308	18.287691	6.6333361	0	0	2	0	11	0	0	11.365152	11.365152	194.09485	22.152838	0	0.89560002	45.796169	2.3279202	6.4686494	36.879158	0	0	0	59.930767	0	116.86673	6.6071401	16.78553	10.999887	18.01075	11.712077	7.0012131	52.929554	39.207077	111.62331	35.23	0.84102875	241.58925	309.31641	3.1400001	10.096678	-132.77788	-764.56366	144.90533	-12.47836	12.47836	-4.48524	55.327267	13.578268	8.9560871	28.883463	0.066656187	-46.835224	0.34700191	2.6926987	0.14855178	9.7591801	19.927376	10.166279	-131.36511	-755.34198	137.17123	-12.6374	12.6374	-4.83318	2.8182056	2316.7388	2.9842255	10.849322	-119.17438	-746.26068	138.16228	-12.113	12.113	-4.9267001	447.33911	271.35223	175.98691	405.43176	41.907364	596.16083	211.36028	95.365318	384.80057	0.60659176	0.39340824	0.9063186	0.093681417	1.3326821	0.47248331	265.55634	1.1356126	0.10285971	2.9291434	1.48119	0.93942761	229.07812
1	Clc1ccc2NC(=O)C(O)N=C(c2c1)c1ccccc1Cl	166	8	0.5	1	4	2.8308551	8.5414305	819	38	12	31	55.757446	1.7986273	10	2	0.060606062	12	33	2	2	0.060606062	19	0	12.189264	8.1188021	6.9320812	4.3540592	0	321.16299	21	0	15	2	0	0	2	2	0	0	23	14.982763	9.5685492	10.058551	6.1161566	0	0.48250595	5.523562	112	1.8378657	1.6873144	-1.6873144	0.16391782	0.21541974	8.9368258	52.041935	0	8.6190128	19.720114	12.949531	0	49.019615	95.928604	0	0	5.6825762	13.566921	7.9044313	0.78195989	0.62726396	0.098968439	0.21804011	0.37273601	0.11907168	214.54599	172.10214	27.153929	59.82357	102.26742	32.669643	1.688	-1.687	1.688	-1.687	0.16409953	0.21517487	0.78195989	0.62726396	0.098968439	0.21804011	0.37273601	0.11907168	214.54599	172.10214	27.153929	59.82357	102.26742	32.669643	0.16409953	0.21517487	15.879017	6.6299357	3.3471074	12.781154	5.2745328	2.6390226	3.2102199	41.23193	14.71007	8.199316	3	0	0	2	14	19.249496	0	0	5.6825762	196.22946	26.348633	13.566921	3.1538999	25.385227	26.026281	29.902039	0	6.37115	16.78553	0	130.50351	0	81.054039	8.3859501	23.862217	42.170757	0	12.410972	27.768711	123.50229	8.0155315	78.297287	61.689999	0.8666327	274.36957	370.58722	3.006	4.8002315	-167.34709	-1045.2542	-6.4668398	-9.38799	9.38799	-0.76713002	78.605133	13.205583	1.8320738	42.810242	0.22329776	-4.3780904	1.6880026	3.7257841	0.82348347	16.952221	40.978168	4.4674592	-165.90097	-1034.8982	-19.92432	-9.5299597	9.5299597	-0.99035001	0.67868263	3540.0466	3.3200281	4.485414	-150.71141	-1020.5731	-17.96586	-9.1905203	9.1905203	-0.89928001	497.92899	206.87024	291.05872	394.24304	103.68594	349.19696	491.01608	84.188484	141.81911	0.41546136	0.58453864	0.79176557	0.2082344	0.70129877	0.98611671	295.21481	1.2160946	0.20451124	2.598654	1.9526161	1.1751872	264.09375
1	Clc1ccc(cc1)c1[nH0][nH0]2C=Cc3ccccc3c2[nH0]1	238	11	0.45454547	0.83333331	6	3.1431231	8.33251	799	32	17	30	45.232548	1.5077517	10	1	0.030303031	17	33	1	1	0.030303031	15	0	11.249037	8.7735023	6.6902986	4.7707257	0	279.72998	20	0	16	1	0	0	3	0	0	0	23	13.526733	10.53517	9.8096628	6.857738	0	0.51481563	5.523562	112	1.4185488	1.1135689	-1.1135689	0.16367565	0.19683732	25.682741	42.653858	0	22.381124	0	0	0	63.483059	78.601562	9.4210396	0	5.6825762	0	0	0.97707772	0.63406396	0.022922305	0.022922305	0.36593604	0	242.22339	157.18823	5.6825762	5.6825762	90.717728	0	1.113	-1.115	1.113	-1.115	0.16352202	0.19641256	0.97707772	0.63406396	0.022922305	0.022922305	0.36593604	0	242.22339	157.18823	5.6825762	5.6825762	90.717728	0	0.16352202	0.19641256	13.648394	5.6528926	2.6030245	9.6069813	3.8986087	1.7684935	1.8726929	40.30793	14.65207	7.954639	2	0	0	0	15	15.103616	0	0	0	203.30327	22.381124	0	4.2330999	0	35.225109	0	0	3.185575	0	0	155.67307	34.85754	39.148643	8.1468	0	35.225109	0	3.185575	14.527596	141.14548	34.85754	39.148643	30.709999	0.77742237	247.90596	359.81726	3.3940001	4.0720978	-137.7802	-842.52863	144.37752	-8.8145304	8.8145304	-0.83924001	48.888088	3.2578135	0.7525878	41.541962	0.00008796496	-1.5683618	-0.52878493	4.5383534	0.082092851	0.078657009	40.789371	4.7319117	-137.07323	-838.18378	92.558357	-8.8868504	8.8868504	-0.87523001	0.45542818	4616.5923	4.06248	4.1311975	-123.62624	-818.85828	107.67124	-8.8457804	8.8457804	-1.06371	494.59213	247.8914	246.70073	488.10959	6.4825554	275.90314	275.07132	1.1906856	0.83183157	0.50120372	0.49879628	0.98689312	0.013106871	0.55783975	0.55615789	281.41745	1.0441948	0.0000016542051	3.7484522	1.7218808	0.0048211059	267.89062
1	[nH]1c2ccc(N(C)C)cc2c(CC)c1C	100	7	0.42857143	0.75	4	2.6505182	7.5264759	345	23	9	33	41.30064	1.2515346	18	6	0.17647059	10	34	0	6	0.17647059	24	0	9.8863716	8.9391575	5.416728	3.7986941	0	202.30099	15	0	13	0	0	0	2	0	0	0	16	10.999636	9.7151785	7.130229	4.8256984	0	0.59002918	5	78	2.0496781	0.90021223	-0.90021223	0.18394595	0.39757487	82.022598	12.796158	0	8.6190128	0	0	0	112.89962	18.747677	0	0	0	0	0.13689101	0.99941802	0.56025463	0.00058196526	0.00058196526	0.43974537	0	235.08507	131.78419	0.13689101	0.13689101	103.43777	0	0.89600003	-0.89899999	0.89600003	-0.89899999	0.18526785	0.39822024	0.99941802	0.56025463	0.00058196526	0.00058196526	0.43974537	0	235.08507	131.78419	0.13689101	0.13689101	103.43777	0	0.18526785	0.39822024	11.484375	4.47259	2.0978148	8.8118153	3.3607986	1.5494945	1.9743158	37.082275	22.317726	6.3591089	0	0	0	1	10	0	0	0	5.6825762	194.26688	20.098654	0	3.1046901	3.1243138	0	16.78553	0	5.9423227	84.662781	0	57.646656	0	69.408775	6.6740699	0	0	19.909843	5.9423227	7.4738488	71.797958	0	132.44641	19.030001	0.6437245	235.22195	314.26642	3.2550001	0.773947	-100.83793	-643.07886	47.681389	-7.49472	7.49472	0.44525	36.045738	9.581233	-0.99827689	24.664661	0.00047107271	0.35262537	0.14691678	2.6815388	0.039984819	-1.0290847	25.662939	1.0503932	-101.09275	-640.42877	34.498718	-7.7701702	7.7701702	0.17851	0.10832393	1810.0781	2.9912288	1.8277402	-92.912621	-630.0144	16.54912	-7.8456802	7.8456802	0.21119	446.02255	305.3147	140.70787	442.90945	3.1130872	273.56195	126.49638	164.60681	147.06558	0.68452746	0.31547254	0.99302036	0.0069796629	0.61333662	0.28360981	259.16248	0.88148582	0.044105165	3.0451286	1.8003775	0.63951445	229.5
1	O=C1C=C2C(C)=CC3C4CC(=C)C(OC(=O)C)(C(=O)C)C4(C)CCC3C2(C)CC1	224	12	0.5	1	6	3.2433858	9.4580212	1900	66	0	61	77.678574	1.2734193	32	8	0.125	0	64	6	9	0.140625	58	0	18.262384	16.629393	10.79826	9.7776394	1	396.52698	29	0	25	0	0	0	0	4	0	0	32	21.353006	17.645901	13.469723	10.97587	0	0.38828552	6	170	1.7140712	1.8308192	-1.8308192	0.14215697	0.16171789	146.87981	17.061544	0	16.917038	0	14.708499	0	88.972588	74.260063	0	0	0	43.204517	0	0.85593921	0.51352012	0.10747284	0.14406078	0.48647988	0.036587939	344.09103	206.43718	43.204517	57.913017	195.56688	14.708499	1.835	-1.83	1.835	-1.83	0.14168938	0.16174863	0.85593921	0.51352012	0.10747284	0.14406078	0.48647988	0.036587939	344.09103	206.43718	43.204517	57.913017	195.56688	14.708499	0.14168938	0.16174863	22.203125	7.266643	2.9575	18.482151	6.0070543	2.432389	3.8283889	68.54538	39.772625	11.161358	3	0	0	0	22	40.700764	0	0	0	300.36139	34.129295	0	4.7413998	0	19.120686	82.58654	0	13.232388	9.5567245	0	35.286369	94.342026	198.73087	11.0934	82.58654	0	13.232388	9.5567245	0	129.6284	19.120686	198.73087	60.439999	0.70115507	402.00406	565.53394	3.0380001	6.3579044	-213.47188	-1937.785	-123.13471	-9.1645803	9.1645803	-0.39610001	91.479927	25.587269	-2.5410566	54.098919	0.091554098	-6.344914	0.62148559	12.631918	0.24587125	-1.551223	56.639977	5.2750583	-214.05965	-1908.0205	-79.942863	-9.3618698	9.3618698	-0.56151003	0.97273791	6525.0195	4.0565286	5.8245373	-200.78238	-1910.0575	-134.02556	-9.3061504	9.3061504	-0.51328999	618.42102	421.92398	196.49701	538.98993	79.431053	774.23053	359.58954	225.42699	414.64099	0.68226016	0.31773987	0.87155831	0.12844172	1.2519473	0.58146399	419.1394	0.97501642	0.14170134	3.5777102	1.8093801	1.346766	406.6875
1	Clc1cccc(N2CCN(CC2)CCc2[nH0][nH]c(C)c2)c1	106	13	0.46153846	0.85714287	7	3.4974825	8.4317255	1091	27	11	43	63.221889	1.4702765	22	5	0.11111111	11	45	0	5	0.11111111	34	0	13.157713	10.129392	7.9331536	4.7522707	0	305.83301	21	0	16	1	0	0	4	0	0	0	23	14.656489	11.087576	10.20351	5.9350882	1	0.48250595	5.523562	108	1.3497301	2.3536842	-1.3536842	0.14805691	0.24723434	65.008636	119.58042	0	8.6190128	0	0	8.6190128	67.767296	41.836849	0	9.4210396	0	3.8753545	0	0.96152353	0.37847269	0.01193417	0.038476456	0.62152731	0.026542285	312.23325	122.90054	3.8753545	12.494368	201.82709	8.6190128	2.3529999	-1.353	2.3529999	-1.353	0.1478963	0.24759793	0.96152353	0.37847269	0.01193417	0.038476456	0.62152731	0.026542285	312.23325	122.90054	3.8753545	12.494368	201.82709	8.6190128	0.1478963	0.24759793	15.879017	7.5130072	4.4875345	13.534034	6.3492303	3.7676973	4.091938	49.409447	28.430553	8.6704082	1	0	1	1	14	9.4210396	0	0	9.4210396	259.85864	20.098654	0	1.34539	6.2486277	16.663008	16.663008	92.197891	5.513495	18.868406	0	91.71653	0	75.231407	8.6597404	3.1243138	16.663008	19.787321	5.513495	6.2573543	107.08433	92.197891	72.474655	36.360001	0.72810286	324.72763	420.04092	2.704	8.228982	-153.70595	-1045.2133	234.75624	-11.52058	11.52058	-3.64448	69.768135	11.551424	16.981098	49.730103	0.079874642	-51.217083	1.0598401	4.4762125	0.80569279	2.8706837	32.749008	7.8563709	-153.1839	-1034.9437	229.34715	-11.87959	11.87959	-3.87816	1.3117182	7319.0566	4.8919878	7.775198	-138.46172	-1020.8363	208.91612	-11.55075	11.55075	-3.9921899	580.62665	387.74158	192.88507	566.27484	14.351847	912.35596	260.97351	194.85652	651.38245	0.66779846	0.33220154	0.97528213	0.024717856	1.5713298	0.44946867	345.05646	1.008258	0.047297817	4.4467854	1.2856238	0.96708959	303.32812
1	Oc1cc(O)cc(c1)C(O)CNC(C)C	100	8	0.5	1	4	2.8943014	7.4969978	394	18	6	33	48.597721	1.4726582	18	9	0.27272728	6	33	0	9	0.27272728	27	0	9.0128489	7.0938582	5.0306687	3.5836747	0	212.269	15	0	11	0	0	0	1	3	0	0	15	11.422285	7.7151785	6.9860711	4.3457718	1	0.56650949	4.9068904	70	2.3529406	2.5331936	-1.5331936	0.13695936	0.24884379	25.592316	49.9207	18.097254	0	30.972517	0	17.238026	76.468605	0	0	0	0	0	23.30262	0.70399207	0.41297397	0.096454419	0.29600796	0.587026	0.19955352	170.07887	99.771225	23.30262	71.513168	141.82082	48.210545	2.5350001	-1.534	2.5350001	-1.534	0.13688363	0.24902217	0.70399207	0.41297397	0.096454419	0.29600796	0.587026	0.19955352	170.07887	99.771225	23.30262	71.513168	141.82082	48.210545	0.13688363	0.24902217	13.066667	5.915	4.5714288	11.045362	4.9353037	3.7737973	3.6341479	34.868275	19.677727	5.8337636	3	0	1	3	9	0	0	5.6825762	5.6825762	143.90849	16.917038	40.700764	0.19850001	94.166428	0	3.9819686	18.439579	3.185575	0	0	52.929554	6.4686494	77.138885	5.6770802	0	94.166428	0	24.123049	0	52.929554	18.439579	66.652031	77.300003	0.715303	241.59204	296.75397	1.4119999	10.668553	-122.24268	-706.25287	15.11897	-11.97128	11.97128	-3.7189701	42.859436	4.5429525	7.5605559	34.45834	0.0026529643	-57.466114	0.33369875	2.6552391	1.2804937	0.86655462	26.897783	10.772702	-122.6889	-700.23743	35.543041	-11.64109	11.64109	-3.9761701	2.8930993	2421.9783	3.3778615	10.396852	-113.54345	-694.45178	21.646601	-11.94186	11.94186	-4.1300001	451.53925	315.07819	136.46109	303.80319	147.73605	798.72314	209.3313	178.6171	589.39185	0.69778687	0.3022131	0.67281681	0.32718319	1.7688898	0.46359491	257.00766	0.98851895	0.10120004	3.2578971	1.3152307	1.0364007	214.73438
1	S=C1NC(=O)C(CC)(CC(=C)C)C(=O)N1	160	7	0.42857143	0.75	4	2.5223203	7.5551138	334	25	0	29	50.3592	1.7365241	14	5	0.1724138	0	29	4	6	0.20689656	25	0	9.6625614	6.6213202	5.1419411	3.1213202	0	226.3	15	0	10	0	0	0	2	2	0	1	15	11.637828	7.2236147	6.9195566	3.5545127	0	0.56650949	4.9068904	74	2.857198	1.513739	-1.513739	0.15930937	0.2121909	42.653858	21.697397	31.384512	17.238026	25.899061	0	0	36.150303	43.257484	0	0	0	27.133842	0.27378201	0.78303123	0.43475991	0.11155447	0.21696879	0.56524009	0.10541432	192.38158	106.81541	27.407623	53.306686	138.87285	25.899061	1.511	-1.5140001	1.511	-1.5140001	0.15949702	0.21202114	0.78303123	0.43475991	0.11155447	0.21696879	0.56524009	0.10541432	192.38158	106.81541	27.407623	53.306686	138.87285	25.899061	0.15949702	0.21202114	13.066667	4.8884296	2.5714285	10.563004	3.8866422	2.016778	2.7369745	33.639103	19.680899	6.0925746	3	0	0	2	7	58.518353	0	0	11.365152	122.05088	39.065685	0	0.65189999	36.0215	10.802089	47.724434	0	0	3.185575	0	0	37.736813	143.94485	6.10394	47.724434	0	36.0215	3.185575	0	37.736813	10.802089	143.94485	90.290001	0.7861039	245.68826	287.87543	0.57999998	2.3612735	-118.03875	-715.00305	-46.20401	-9.3831501	9.3831501	-1.18963	30.62727	7.8587923	-4.5681715	13.369405	0.34297717	-3.9334111	0.22371022	2.9295132	0.51649719	5.9028721	17.937576	2.2690663	-119.8539	-709.49512	-40.124619	-9.6006603	9.6006603	-0.92874002	0.46407703	1702.7164	2.7430196	3.1778133	-108.33675	-696.26099	-46.784481	-9.4508696	9.4508696	-1.66722	413.58051	287.7027	125.87781	357.01932	56.561192	434.71875	190.57899	161.82487	244.13976	0.6956389	0.30436108	0.86324018	0.13675982	1.0511104	0.46080267	245.14635	1.066431	0.30110583	2.1040621	1.6302799	1.1545644	212.20312
1	s1c2ccccc2c(CC2=NCCN2)c1C	156	8	0.5	1	4	2.7939346	7.7025609	424	21	9	31	44.87101	1.4474519	15	3	0.090909094	10	33	1	3	0.090909094	22	0	10.155466	7.9307213	6.4663086	4.0344572	0	231.343	16	0	13	0	0	0	2	0	0	1	18	10.957819	8.8364992	7.8433366	5.2103434	1	0.58587331	5.1699252	86	1.6417663	2.0661614	-1.0661614	0.14702393	0.2568053	21.326929	42.824402	26.384649	19.760618	0	11.190562	17.238026	23.164757	57.388817	0	0	0	0.27378201	0	0.86926877	0.36814585	0.0012469999	0.13073121	0.63185418	0.12948422	190.85017	80.827354	0.27378201	28.702372	138.72519	28.428589	2.0639999	-1.067	2.0639999	-1.067	0.14728682	0.25679475	0.86926877	0.36814585	0.0012469999	0.13073121	0.63185418	0.12948422	190.85017	80.827354	0.27378201	28.702372	138.72519	28.428589	0.14728682	0.25679475	11.111111	4.704	2.2041523	9.0550747	3.7770784	1.7501676	2.1376081	37.981895	19.998104	6.9343543	0	0	2	0	13	0	0	11.365152	11.365152	181.59683	11.190562	0	0.83449	34.79628	2.3279202	0	36.879158	4.5439763	18.868406	0	73.891495	0	64.603706	6.9105401	16.78553	0	18.01075	4.5439763	3.3187551	89.441139	39.207077	64.603706	26	0.72706705	219.55255	318.18661	3.0599999	10.157443	-107.21704	-688.20685	196.33286	-11.39108	11.39108	-4.3778	43.902393	15.43954	8.1473055	24.392689	0.007987611	-48.970467	-1.7289112	3.5414827	0.44150645	2.2496066	16.245382	10.838026	-108.89108	-686.60767	185.80127	-11.69754	11.69754	-4.8411198	2.9131911	2039.8887	2.9694433	11.381544	-98.664101	-669.91559	196.83168	-11.67315	11.67315	-4.9211998	442.42447	338.40396	104.02051	403.34854	39.075928	698.46576	110.98988	234.38344	587.47589	0.76488525	0.23511474	0.91167772	0.088322259	1.5787232	0.25086743	258.84958	1.0006726	0.132892	2.7543347	1.7252545	1.0040749	231.1875
1	Clc1cc(c(OC)cc1N)C(=O)NCCN(CC)CC	146.5	11	0.45454547	0.83333331	6	3.288985	8.3326426	902	29	6	43	69.229607	1.6099907	23	12	0.27906978	6	43	1	12	0.27906978	36	0	13.010868	9.4831276	7.1552463	3.8189142	0	300.81	20	0	14	1	0	0	3	2	0	0	20	15.120955	10.129392	9.527606	4.5472069	1	0.4689956	5.321928	92	2.4265146	2.7487793	-1.7487792	0.1267609	0.19848128	57.289524	123.40612	17.238026	8.6190128	0	12.949531	8.6190128	62.005161	29.581947	0	0	0	13.566921	9.2917662	0.87031084	0.33408293	0.066727631	0.12968916	0.66591704	0.062961526	298.1398	114.4458	22.858686	44.427231	228.12123	21.568544	2.744	-1.75	2.744	-1.75	0.12682216	0.19828571	0.87031084	0.33408293	0.066727631	0.12968916	0.66591704	0.062961526	298.1398	114.4458	22.858686	44.427231	228.12123	21.568544	0.12682216	0.19828571	18.049999	9.1065092	5.3789062	15.914674	7.9729481	4.6851835	6.3443432	47.060238	29.757761	8.1987667	1	0	1	2	12	13.566921	0	0	23.425066	243.60057	30.611359	0	0.61159998	65.032143	5.2587838	0	73.758316	27.047791	35.383869	0	38.786976	0	113.80085	8.2001305	26.98653	10.999887	18.01075	8.4290028	6.2573543	68.183556	79.017097	141.18454	68.790001	0.74302465	342.56702	404.84525	1.71	15.962106	-162.12326	-1080.1985	76.863899	-10.68785	10.68785	-3.5451901	78.813377	18.505325	13.717864	55.16563	0.011217115	-43.875771	2.0538015	4.7323828	0.79990935	-1.6549808	41.447765	17.647524	-161.71426	-1066.3215	115.77718	-11.09839	11.09839	-3.9509699	4.2382908	5257.1616	4.1805124	16.484612	-147.3532	-1059.4816	78.711807	-10.70189	10.70189	-4.0416198	566.81012	404.86441	161.94571	513.9682	52.841915	1110.948	283.405	242.9187	827.54297	0.71428579	0.28571421	0.90677315	0.093226835	1.9600002	0.49999988	342.05185	1.0333784	0.03756411	4.0641718	1.7318503	0.78769594	291.09375
1	S1c2ccccc2N(CCCN2CCC(CC2)C(=O)N)c2cc([S+2]([O-])([O-])C)ccc12	170	14	0.5	1	7	3.6515944	9.5177021	2591	50	12	58	95.539688	1.647236	28	8	0.13114753	12	61	1	8	0.13114753	48	0	18.767347	13.568549	13.049319	6.6705561	0	446.616	30	0	22	0	0	0	3	3	0	2	33	21.302753	14.940947	14.325519	8.2659864	1	0.37824166	6.044394	162	1.3576376	3.6230397	-2.6230397	0.096164562	0.18022175	111.70795	107.2819	12.796158	37.961765	12.949531	4.1846013	8.6190128	36.764713	44.270424	6.5127993	0	0	13.566921	38.667645	0.82083464	0.32112986	0.12000127	0.17916536	0.67887014	0.059164084	357.29572	139.7825	52.234562	77.987709	295.50092	25.753145	3.6270001	-2.6229999	3.6270001	-2.6229999	0.095947064	0.18032786	0.82083464	0.32112986	0.12000127	0.17916536	0.67887014	0.059164084	357.29572	139.7825	52.234562	77.987709	295.50092	25.753145	0.095947064	0.18032786	23.168043	9.8680553	5.5067639	20.438744	8.6662636	4.8206534	5.9042516	68.896202	42.963795	12.193667	3	0	1	1	20	45.583443	0	0	17.742489	305.19043	32.861431	0	1.6351	39.145817	53.430473	30.741484	73.758316	4.4107962	36.343376	0	123.50229	56.605217	37.733036	11.92229	75.158218	0	12.187312	0	38.410683	180.10751	79.017097	70.789986	84.910004	0.7735526	435.28342	577.35699	2.4779999	19.379074	-224.00969	-1857.1029	109.10846	-10.17979	10.17979	-3.92219	90.7435	13.149027	6.3493237	65.994141	0.251504	-82.004166	1.2841481	7.0796485	4.8414335	2.9850364	59.644814	20.496078	-227.25679	-1835.4431	266.03104	-10.78546	10.78546	-4.30545	4.4581957	10702.257	4.8952012	18.967365	-206.87866	-1810.6045	106.93775	-10.45982	10.45982	-4.4218402	721.62421	496.05063	225.57362	595.5097	126.11455	1799.1755	591.67963	270.47699	1207.496	0.68740851	0.31259152	0.82523513	0.17476486	2.4932306	0.81992757	455.29816	1.0661081	0.10867199	4.0426774	2.5355937	1.3326862	418.92188
1	[S+]([O-])(CC(=O)N)C(c1ccccc1)c1ccccc1	164	8	0.5	1	4	2.8855424	8.2364893	684	26	12	34	53.767017	1.5813829	15	6	0.17142858	12	35	1	6	0.17142858	22	0	11.176552	8.5579596	7.3182025	4.7522707	0	273.35599	19	0	15	0	0	0	1	2	0	1	20	13.664926	10.087576	9.1815405	6.7079082	0	0.5023343	5.321928	92	2.0242569	1.8632745	-1.8632745	0.14393617	0.3310813	4.4170794	55.45002	0	28.546412	0	12.949531	0	13.136708	122.54904	0	0	0	13.566921	22.659382	0.82005006	0.62908059	0.1325635	0.17994992	0.37091944	0.04738643	224.09926	171.91205	36.226303	49.175835	101.36304	12.949531	1.863	-1.864	1.863	-1.864	0.14385399	0.33100858	0.82005006	0.62908059	0.1325635	0.17994992	0.37091944	0.04738643	224.09926	171.91205	36.226303	49.175835	101.36304	12.949531	0.14385399	0.33100858	15.39	7.6952662	4.5	11.84732	5.8307915	3.3676791	3.6357503	42.005894	21.074104	7.9034677	2	0	0	1	14	29.575182	0	0	17.742489	184.47118	26.086239	0	2.1055	32.897186	29.344627	43.411621	17.233564	6.37115	0	0	176.43184	2.7759552	0	7.7041798	47.948059	0	0	9.1471052	32.897186	176.43184	22.492348	19.549404	79.370003	0.75155997	273.27509	363.71814	1.325	3.3979838	-137.39302	-888.51855	-19.670799	-9.5654202	9.5654202	-0.24563	43.980343	3.2621799	-5.0856857	30.821074	0.13157828	-11.160288	0.51670831	4.2023916	1.0070955	5.0464134	35.906757	3.9828193	-139.06104	-880.32184	40.022701	-9.4881897	9.4881897	-0.58897001	1.4800612	2926.9421	3.272222	4.2156525	-127.60014	-865.68762	-5.6594801	-9.55264	9.55264	-0.67061001	499.5773	272.30728	227.27	414.64935	84.927948	507.30847	423.63129	45.037273	83.67717	0.54507536	0.45492461	0.8300004	0.16999961	1.0154754	0.84797949	295.65335	1.0285	0.23455967	2.5857866	2.2234249	1.2523316	265.78125
1	O=C1c2c([nH]c(C)c2CC)CCC1CN1CCOCC1	180	10	0.5	1	5	3.1031795	8.3475962	799	32	5	45	63.036983	1.4008219	25	5	0.10638298	5	47	1	5	0.10638298	41	0	12.550701	10.734204	7.8615198	5.5193853	0	277.388	20	0	16	0	0	0	2	2	0	0	22	14.112519	11.120955	9.7027082	6.0841169	1	0.49991596	5.4594316	106	1.6328447	2.5277328	-1.5277328	0.13788487	0.24127117	71.057663	85.748772	26.384649	17.077532	0	0	8.6190128	47.060158	18.747677	0	0	0	13.566921	2.6406472	0.91465688	0.28193381	0.055714674	0.085343152	0.71806616	0.029628474	266.07645	82.015404	16.207567	24.82658	208.88762	8.6190128	2.5280001	-1.528	2.5280001	-1.528	0.1380538	0.24149215	0.91465688	0.28193381	0.055714674	0.085343152	0.71806616	0.029628474	266.07645	82.015404	16.207567	24.82658	208.88762	8.6190128	0.1380538	0.24149215	14.917356	6.405827	2.9789076	12.739846	5.4224925	2.5053191	3.4540858	48.633823	32.184174	7.9694886	2	0	1	1	13	16.070677	0	0	5.6825762	217.88347	21.857622	0	0.54566002	3.1243138	5.6876111	27.785418	97.171249	40.157658	37.736813	0	0	18.868406	66.652031	7.7431898	37.98642	0	21.196325	11.884645	0	56.605217	102.85886	66.652031	46.529999	0.6914202	290.90302	401.18585	1.293	10.809782	-149.23096	-1080.427	83.855568	-10.99277	10.99277	-3.90188	47.291931	6.9703126	19.767981	43.776772	0.039888434	-48.743977	0.13919963	4.7895813	0.4536258	-8.4238243	24.008791	11.251437	-149.69313	-1070.4816	104.61232	-11.22166	11.22166	-4.2111602	2.8180437	4055.7434	3.8237669	11.06894	-138.20705	-1061.0986	76.09861	-11.23457	11.23457	-4.3432798	528.7915	430.14905	98.642448	491.6044	37.187092	1087.4169	150.72566	331.50659	936.69116	0.81345683	0.18654318	0.92967534	0.070324682	2.0564189	0.28503799	326.00974	0.95707756	0.060363058	3.756911	1.611007	0.92303151	289.82812
1	Fc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(C)cc1	118	17	0.47058824	0.8888889	9	3.8023999	9.0479355	2035	39	12	53	75.090324	1.4167986	27	8	0.14545454	12	55	1	8	0.14545454	42	0	15.301976	13.568549	9.3807678	7.7033944	0	356.461	26	0	22	0	1	0	1	2	0	0	28	18.570704	14.993353	12.460146	9.5806999	1	0.41210872	5.8073549	134	1.3265237	2.700659	-1.700659	0.12900901	0.2255324	83.933037	99.292381	9.0208454	8.458519	10.324173	0	8.6190128	69.97583	51.228157	0	0	11.908636	13.566921	7.7675405	0.86049992	0.41285518	0.088862702	0.13950007	0.58714479	0.050637361	321.90878	154.44708	33.243095	52.186283	219.64796	18.943186	2.704	-1.702	2.704	-1.702	0.12869823	0.22561692	0.86049992	0.41285518	0.088862702	0.13950007	0.58714479	0.050637361	321.90878	154.44708	33.243095	52.186283	219.64796	18.943186	0.12869823	0.22561692	20.727041	9.4674559	5.75	16.36355	7.3990021	4.4612522	4.6566896	59.984409	32.997589	10.341721	2	0	1	1	22	13.566921	0	0	0	307.564	8.458519	13.566921	3.24632	28.509541	5.6876111	0	55.318733	33.418941	0	0	150.26649	75.473625	48.286129	10.0602	26.98653	40.345341	0	9.5567245	9.1210184	216.61909	61.006344	33.326015	41.740002	0.70049512	374.09506	508.87006	4.3039999	7.9937201	-195.80254	-1411.9343	49.302662	-11.77811	11.77811	-3.5875199	83.307098	6.9500628	15.198715	71.480896	0.014984116	-51.626507	1.2937082	6.2913361	0.35643247	-2.7238884	56.282177	8.2097921	-195.9368	-1402.3513	91.391953	-11.69481	11.69481	-3.8512399	1.7143499	11804.78	5.7547035	8.1620407	-182.40279	-1387.0647	56.47612	-11.98865	11.98865	-4.0539598	654.03424	439.58466	214.44957	559.56616	94.468071	1188.637	364.99316	225.1351	823.64374	0.67211264	0.32788739	0.85556096	0.14443903	1.8173926	0.55806428	402.04419	0.99405241	0.032957982	5.3569746	1.2936624	0.97252297	358.59375
1	O=C1N(N(C)C(C)=C1CN1CCOC(c2ccccc2)C1C)c1ccccc1	149	14	0.5	1	7	3.5141256	9.3255424	2045	48	12	56	79.809128	1.4251629	28	7	0.11864407	12	59	2	7	0.11864407	45	0	16.760447	14.549523	9.9165964	6.8742795	1	378.496	28	0	23	0	0	0	3	2	0	0	31	19.672998	16.233841	13.575387	9.0292749	1	0.39893496	5.9541965	150	1.4064413	2.9758692	-1.9758692	0.11728369	0.18242167	68.326714	100.63633	34.435539	0	0	12.949531	8.6190128	64.213699	98.03923	0	0	0	13.566921	2.503756	0.90666974	0.44217134	0.03984886	0.093330242	0.55782866	0.053481378	365.65152	178.32361	16.070677	37.639221	224.96713	21.568544	2.977	-1.976	2.977	-1.976	0.11723211	0.18218623	0.90666974	0.44217134	0.03984886	0.093330242	0.55782866	0.053481378	365.65152	178.32361	16.070677	37.639221	224.96713	21.568544	0.11723211	0.18218623	21.240376	9.4276857	4.396462	16.33519	7.1751418	3.321214	4.1859751	64.054207	37.443794	11.120788	2	0	1	0	20	16.070677	0	0	0	333.03394	26.348633	0	2.2944	6.1261058	8.2605753	38.844074	57.805416	3.185575	38.839512	0	176.43184	6.4686494	69.408775	10.97957	37.98642	3.0017917	3.0017917	19.578516	2.7567475	176.43184	63.064198	99.549217	37.220001	0.69132686	403.29074	547.49213	3.148	6.7850199	-198.70947	-1686.351	195.78542	-11.43796	11.43796	-3.5083399	115.51089	29.403652	13.578664	71.058899	0.57786626	-42.043839	1.0004528	7.4646273	2.6273372	6.0053887	57.480236	6.2376928	-199.18964	-1660.6003	195.02332	-11.49746	11.49746	-3.8434899	1.8325188	6863.0684	4.258224	6.8386717	-183.11017	-1657.3938	156.83057	-11.76657	11.76657	-3.7997899	655.94202	454.88922	201.05281	634.02496	21.917078	1354.2052	397.28033	253.83643	956.92487	0.69348997	0.30651003	0.96658689	0.033413135	2.0645196	0.60566378	419.16238	0.98159266	0.18079005	3.7479043	2.0494428	1.5935869	385.59375
1	O(C)c1cc2cc([nH0]c(Cc3ccccc3)c2cc1OC)CC	78	11	0.45454547	0.83333331	6	3.1872303	8.7775793	1158	37	16	44	59.537762	1.3531309	21	8	0.17391305	17	46	0	8	0.17391305	29	0	13.796726	12.533015	7.8324599	6.1605015	0	307.39301	23	0	20	0	0	0	1	2	0	0	25	16.233841	14.112519	11.245045	8.1978378	0	0.45137304	5.643856	118	1.6908762	1.4474576	-1.4474576	0.073439009	0.2385717	97.462418	66.414955	16.917038	0	0	0	0	49.883102	80.022194	0	0	0	5.6825762	5.0075121	0.96673793	0.43746063	0.033262063	0.033262063	0.56253934	0	310.69971	140.59538	10.690088	10.690088	180.79442	0	1.448	-1.447	1.448	-1.447	0.073204421	0.23842433	0.96673793	0.43746063	0.033262063	0.033262063	0.56253934	0	310.69971	140.59538	10.690088	10.690088	180.79442	0	0.073204421	0.23842433	17.811199	8.3927336	4.1587901	13.203322	6.1300287	3.003556	3.5189891	51.906654	28.109346	9.3967457	1	0	0	0	16	5.6825762	0	0	0	265.43588	35.323654	0	4.4051399	21.999775	16.78553	0	0	8.69907	108.50455	0	146.2914	0	43.81287	9.3472996	0	38.785305	0	19.185926	5.1459289	178.88228	0	104.09375	31.35	0.68270999	321.3898	450.25415	4.40974	1.1819785	-160.2933	-1184.7173	-11.39621	-8.5924797	8.5924797	-0.48225999	79.627602	14.468926	3.0127785	59.359402	0.01550084	-3.1635468	0.74078214	6.3898969	0.19947687	-1.3469101	56.346622	1.5237604	-160.66016	-1174.5935	-19.70999	-8.6011801	8.6011801	-0.63590997	0.36819232	4035.4136	3.6232395	1.3337834	-149.25531	-1163.8741	-17.59104	-8.77495	8.77495	-0.61751997	582.56018	426.27228	156.28789	563.52185	19.038309	617.24225	226.14857	269.98438	391.09369	0.7317223	0.26827767	0.96731961	0.032680415	1.059534	0.38819781	351.8093	0.95246434	0.17798103	2.9086373	2.6840343	1.22709	322.73438
1	Oc1ccc2c(c1)CCC1C3CCC(O)(C#C)C3(C)CC(OC)C21	280	11	0.45454547	0.83333331	6	3.0603828	8.9089365	1148	51	6	50	62.987823	1.2597564	26	6	0.11320755	6	53	0	7	0.13207547	46	1	14.457011	13.154336	8.980628	7.8894644	0	326.436	24	0	21	0	0	0	0	3	0	0	27	17.11252	14.405413	11.431801	9.2390947	0	0.44886449	5.7548876	140	1.6604971	1.7559626	-1.7559626	0.12375743	0.21591514	93.243835	43.221149	4.2653861	0	20.648346	0	0	72.433456	46.811077	25.854858	0	0	0	18.038837	0.88078535	0.50271094	0.055586733	0.11921468	0.49728903	0.063627943	285.82977	163.13823	18.038837	38.687183	161.37871	20.648346	1.755	-1.755	1.755	-1.755	0.12364672	0.21595442	0.88078535	0.50271094	0.055586733	0.11921468	0.49728903	0.063627943	285.82977	163.13823	18.038837	38.687183	161.37871	20.648346	0.12364672	0.21595442	17.415638	6.0205517	2.4056804	14.823199	5.0864182	2.0215788	3.1415412	56.702618	30.339382	9.2976952	3	0	0	2	20	2.503756	0	0	0	256.25299	8.458519	27.133842	3.237478	50.770454	0	17.468536	17.030573	46.680923	54.252274	4.4107962	52.929554	75.473625	38.569443	9.2686596	10.999887	50.770454	8.8215923	39.524597	0	147.27158	31.488184	68.709885	49.689999	0.69525206	324.51694	469.52179	3.8199999	2.4276626	-173.76866	-1411.9845	-77.599876	-8.7450895	8.7450895	0.50760001	87.608078	15.538409	-1.1848563	48.824165	0.045181964	-4.5329528	0.57776403	8.9411354	0.19617018	13.681426	50.009022	2.2083156	-174.21648	-1391.8981	-40.30492	-8.7627802	8.7627802	0.19519	0.65934396	4412.6929	3.6766546	2.1378825	-163.43402	-1388.7963	-69.599228	-8.8286896	8.8286896	0.41003999	551.18152	370.37784	180.80367	465.62994	85.551582	650.01312	317.31042	189.57419	332.7027	0.67197073	0.32802925	0.84478509	0.15521489	1.1793087	0.57569134	352.67828	0.97330087	0.10232686	3.1032805	2.0071583	0.99269509	335.39062
1	OC1Cc2cccc(OCC(O)CNC(C)(C)C)c2CC1O	124	12	0.5	1	6	3.4130127	8.599021	1168	31	6	50	70.100006	1.4020001	28	12	0.23529412	6	51	0	12	0.23529412	45	0	13.619768	11.292529	7.8817697	5.9174504	0	310.414	22	0	17	0	0	0	1	4	0	0	23	16.328062	11.913849	10.259839	6.7659864	1	0.4530769	5.523562	112	1.7927685	3.07428	-2.07428	0.11292104	0.18748908	72.852646	75.873528	18.097254	0	30.972517	0	17.238026	72.915016	24.509808	0	0	0	0	25.806377	0.7811867	0.36430353	0.076290376	0.2188133	0.63569647	0.14252293	264.24826	123.2312	25.806377	74.016922	215.03397	48.210545	3.0710001	-2.076	3.0710001	-2.076	0.11299251	0.18737957	0.7811867	0.36430353	0.076290376	0.2188133	0.63569647	0.14252293	264.24826	123.2312	25.806377	74.016922	215.03397	48.210545	0.11299251	0.18737957	18.340265	7.7134986	5.5514975	16.400309	6.8589878	4.9164505	5.1131597	52.898205	32.525795	8.5441933	3	0	1	3	16	0	0	5.6825762	5.6825762	239.41844	10.962276	40.700764	-0.39146	105.16632	0	19.405949	39.365837	6.37115	37.736813	0	52.929554	0	105.22147	8.3910799	0	105.16632	0	31.020525	0	90.666367	39.365837	99.978043	86.529999	0.70533514	338.26517	440.09433	1.126	20.662331	-175.45358	-1258.1116	-42.043259	-11.31523	11.31523	-3.76914	73.97757	11.530681	7.7430239	49.659824	0.036022041	-52.310257	0.88346595	5.1252346	1.9876113	6.7423429	41.916801	20.564281	-176.07648	-1246.4979	-0.81766999	-11.19085	11.19085	-4.0827398	4.7495995	6358.0317	4.5257516	20.830679	-163.80058	-1239.4915	-21.40802	-11.45587	11.45587	-4.2060299	593.34515	438.80957	154.53558	458.02521	135.31992	1347.5841	320.81589	284.27396	1026.7683	0.73955196	0.26044804	0.77193725	0.22806275	2.2711639	0.54069012	361.34537	0.96308392	0.037908897	4.5350518	1.6642044	0.88298398	322.3125
1	O=C(O)C(C)c1ccc2cc(OC)ccc2c1	152	10	0.5	1	5	3.0254464	7.8550062	530	26	10	30	41.043144	1.3681048	13	5	0.16129032	11	31	1	5	0.16129032	19	0	9.7661972	8.5414515	5.4013891	4.3807683	0	229.25499	17	0	14	0	0	0	0	3	0	0	18	12.413849	9.7067423	8.1133919	5.8433366	-1	0.54234898	5.1699252	86	1.9000838	0.83885425	-1.8388543	0.091084599	0.29866642	56.7677	46.846992	0	0	0	0	0	31.135427	67.767296	0	0	0	0	29.637598	0.87233704	0.55368316	0.12766297	0.12766297	0.44631684	0	202.51741	128.54031	29.637598	29.637598	103.61469	0	0.83899999	-1.837	0.83899999	-1.837	0.090584032	0.29885682	0.87233704	0.55368316	0.12766297	0.12766297	0.44631684	0	202.51741	128.54031	29.637598	29.637598	103.61469	0	0.090584032	0.29885682	13.432098	5.7600002	3.0625	9.8559999	4.1370625	2.16225	2.3985229	35.71431	18.043692	6.5659165	0	2	0	0	12	27.133842	27.133842	0	0	168.752	25.670774	0	1.7018	53.683231	1.4640081	23.862217	0	3.185575	35.383869	4.4107962	111.00504	0	38.569443	6.3922	66.545563	10.999887	0	12.839799	5.1459289	105.85911	1.4640081	68.709885	49.360001	0.72877973	232.15501	314.57376	3.414	17.755911	-127.2204	-732.81073	-116.26366	-4.4456401	4.4456401	2.35132	52.445843	8.8560085	-1.838217	36.994194	0.026327565	-62.629356	0.66380715	4.303369	0.2905618	1.6021361	38.832409	18.029058	-127.53021	-728.97424	-107.54847	-4.3972502	4.3972502	2.1993301	4.4777231	2774.7588	3.4789903	18.17952	-118.87229	-719.05707	-120.00496	-4.4345002	4.4345002	2.2178199	452.02606	262.07697	189.9491	376.96701	75.059052	219.88258	348.93649	72.127884	129.05389	0.5797829	0.42021713	0.83394974	0.16605027	0.48643783	0.77193886	255.82932	0.99709952	0.054160472	3.4784784	1.3070443	0.80952549	229.92188
1	O=C(N)C(CC)(CC)CC=C	75	5	0.40000001	0.66666669	3	2.2114589	6.6392646	152	16	0	28	36.589745	1.3067766	17	8	0.2962963	0	27	2	9	0.33333334	25	0	7.391376	6.4057775	4.0341697	3.5413704	0	155.241	11	0	9	0	0	0	1	1	0	0	10	8.905777	6.9057775	5.1253562	3.9706557	0	0.64681429	4.321928	46	4.2240748	1.0673335	-1.0673335	0.21068749	0.34606755	51.184631	12.796158	0	17.238026	12.949531	0	0	26.103939	49.750259	22.301268	0	0	13.566921	6.6511192	0.84394807	0.55694211	0.095124982	0.15605195	0.44305789	0.06092697	179.37428	118.3735	20.21804	33.167572	94.16835	12.949531	1.068	-1.066	1.068	-1.066	0.21067415	0.34615386	0.84394807	0.55694211	0.095124982	0.15605195	0.44305789	0.06092697	179.37428	118.3735	20.21804	33.167572	94.16835	12.949531	0.21067415	0.34615386	11	4.7928996	2.5	8.8253088	3.7514923	1.913853	3.0098252	29.07748	18.882519	4.7365246	1	0	0	1	8	13.566921	0	0	17.742489	151.45932	12.949531	0	1.8542	32.897186	5.2587838	23.862217	0	0	0	0	17.643185	56.605217	98.752823	4.7023401	23.862217	0	0	0	32.897186	74.248398	5.2587838	98.752823	43.09	0.63699812	212.54185	243.70714	1.5089999	3.4275825	-83.01767	-473.9599	-52.216431	-10.23013	10.23013	1.0394	23.994719	6.6244588	-1.2742974	14.463104	0.075190961	-1.2903371	0.33276904	4.043232	0.26222271	-1.5440357	15.737401	3.3648338	-83.303741	-467.66058	-25.411449	-10.21294	10.21294	0.80286998	0.48274451	840.03088	2.3261859	3.3657265	-77.399948	-464.63	-46.889721	-9.6661797	9.6661797	0.81607997	363.32022	245.79175	117.52849	328.19424	35.125996	262.50558	125.28537	128.26326	137.22021	0.67651546	0.32348457	0.90331948	0.096680537	0.7225185	0.34483454	212.82335	0.86379969	0.33024281	1.933737	1.4863625	1.1112559	179.71875
1	S=C(NC)NCO	88	5	0.40000001	0.66666669	3	2.1359327	5.2161746	50	5	0	15	27.848471	1.8565648	8	5	0.35714287	0	14	1	5	0.35714287	13	0	4.879065	2.2071068	2.2821536	0	0	120.176	7	0	3	0	0	0	2	1	0	1	6	5.6986704	2.284457	3.3080604	0	0	0.80309099	3.5849626	24	2.8816717	0.95022076	-0.95022076	0.22222163	0.39968824	12.796158	27.973076	48.622536	0	10.324173	0	0	36.405312	0	0	0	0	0.27378201	7.7675405	0.87260568	0.30830911	0.055779539	0.12739433	0.69169092	0.071614787	125.79709	44.446636	8.0413227	18.365496	99.715942	10.324173	0.94999999	-0.95099998	0.94999999	-0.95099998	0.22210526	0.39957938	0.87260568	0.30830911	0.055779539	0.12739433	0.69169092	0.071614787	125.79709	44.446636	8.0413227	18.365496	99.715942	10.324173	0.22210526	0.39957938	7	4.1666665	3.8399999	6.6075521	3.8896852	3.5407948	3.6716139	16.516344	11.205656	3.0775883	2	0	0	3	2	31.384512	0	0	11.365152	60.448948	13.166624	13.566921	-1.1979001	61.406727	0.28452146	0	20.497431	0	32.897186	0	0	0	45.192028	3.18802	0	25.385227	36.0215	0	0	0	20.781952	78.089218	76.379997	0.841371	144.16258	142.83354	-0.875	3.8217111	-61.702007	-239.37727	-24.25268	-8.3915701	8.3915701	0.35907999	10.020577	3.8163557	-1.1436183	6.7620893	0.000031595424	-1.5011058	0.04896171	0.22451197	0.70373458	-0.83137232	7.9057074	3.2341411	-63.421989	-240.06163	-28.04571	-8.7978401	8.7978401	0.32596999	0.48150751	551.98285	2.1431565	4.0708904	-55.619308	-229.20682	-17.231569	-8.6357498	8.6357498	-0.55813003	294.9465	228.21312	66.733376	237.65706	57.289436	216.80246	63.46344	161.47975	153.33902	0.77374411	0.22625586	0.8057633	0.1942367	0.73505694	0.21516933	146.18875	1.0749495	0.038585603	2.3642495	0.91382706	0.46441469	111.79688
1	[S+]([O-])(Cc1[nH0]cc(C)c(OC)c1C)c1[nH0]c2cc(OC)ccc2[nH]1	156	13	0.46153846	0.85714287	7	3.4547644	8.8573732	1419	39	15	43	73.622116	1.7121422	19	9	0.2	16	45	0	9	0.2	29	0	14.860425	11.016508	8.7624245	4.1302624	0	345.423	24	0	17	0	0	0	3	3	0	1	26	17.26722	12.154336	11.528407	5.4375238	0	0.43739632	5.7004399	126	1.5352314	2.1819289	-2.1819289	0.14885092	0.27986419	107.67879	88.200325	0	19.296389	0	0	13.166624	76.468605	0	0	5.6825762	0	5.8194671	21.015774	0.88141572	0.32308686	0.079552233	0.11858428	0.67691314	0.039032049	297.32669	108.98643	26.835241	40.001865	228.34213	13.166624	2.1830001	-2.1819999	2.1830001	-2.1819999	0.1488777	0.28001833	0.88141572	0.32308686	0.079552233	0.11858428	0.67691314	0.039032049	297.32669	108.98643	26.835241	40.001865	228.34213	13.166624	0.1488777	0.28001833	18.781065	8.1314831	4.0655999	15.237963	6.5336437	3.2439153	4.1483092	51.195068	32.280933	9.5173721	4	0	0	2	11	21.690838	0	0	0	220.06038	68.326538	11.365152	3.1661401	21.999775	57.656902	36.334934	0	9.1278973	71.460815	0	74.432182	0	94.372452	9.3226099	24.085844	55.570835	17.478609	19.614754	4.2882738	87.377472	0	156.96918	96.309998	0.77580321	337.32855	445.24567	1.3150001	2.973851	-182.66763	-1266.8684	-12.46297	-8.7093	8.7093	-0.58535999	72.87606	12.755781	-1.0258086	40.211899	0.070140228	-18.068312	0.38840035	3.6735973	0.20185454	15.776247	41.237705	3.0236776	-184.55278	-1255.6912	8.7264996	-8.8275003	8.8275003	-0.82442999	1.1860014	7110.5225	4.5370665	3.466162	-167.34575	-1234.9274	-28.585199	-8.8006096	8.8006096	-0.80953997	598.64874	439.32336	159.32539	536.12128	62.527477	959.04291	347.64801	279.99796	611.39484	0.73385829	0.26614171	0.89555234	0.10444769	1.6020126	0.5807212	363.74634	1.0787621	0.025405319	4.8402257	1.6515936	0.77148587	320.20312
1	O=C1NC(=O)C=C(N1)C(=O)O	345	5	0.40000001	0.66666669	3	2.2633255	6.6190095	150	13	0	14	26.93844	1.9241743	3	1	0.071428575	0	14	4	1	0.071428575	10	0	5.2103434	2.5773504	2.6438468	0.82735026	0	155.08899	11	0	5	0	0	0	2	4	0	0	11	8.4307213	3.0165079	5.0922241	1.1498299	-1	0.68403846	4.4594316	52	2.4669399	1.1818246	-2.1818244	0.27686146	0.24893071	12.254904	25.673437	0	17.238026	0	12.949531	17.440542	0	0	0	0	13.566921	13.703812	27.270733	0.3937701	0.38930964	0.38930964	0.6062299	0.61069036	0.21692026	55.166367	54.541466	54.541466	84.931541	85.556442	30.390074	1.181	-2.1819999	1.181	-2.1819999	0.27688399	0.24885426	0.3937701	0.38930964	0.38930964	0.6062299	0.61069036	0.21692026	55.166367	54.541466	54.541466	84.931541	85.556442	30.390074	0.27688399	0.24885426	9.090909	3.5999999	2.5	5.6725206	2.125	1.402832	1.0958278	16.20838	8.4316206	3.2235508	2	2	0	2	1	54.267685	27.133842	0	11.365152	15.808495	51.798122	0	-2.5404	78.704842	11.552748	47.724434	0	0	2.7567475	0	17.643185	0	23.862217	2.97644	114.26999	0	36.0215	2.7567475	0	17.643185	11.552748	0	98.330002	0.99108177	140.0979	156.48456	-0.92699999	6.5159645	-103.17507	-416.88214	-180.72514	-5.8568902	5.8568902	3.3664601	7.2094674	4.7699466	-14.024433	-1.1033955	0.000079257443	-62.241413	-0.12844802	0.81322485	0.44372973	2.8580604	12.921038	7.3005452	-103.49654	-416.50037	-182.26472	-5.35393	5.35393	3.2950301	2.4059179	847.14294	2.3371568	7.2459812	-92.821106	-402.79031	-197.95747	-5.4905701	5.4905701	3.0618899	294.36774	149.43039	144.93733	108.54504	185.82268	176.47729	316.25327	4.4930563	139.77597	0.50763172	0.49236828	0.36873963	0.6312604	0.59951305	1.0743476	141.92052	1.3036112	0.000000033948201	1.8263063	1.3982308	0.00033649764	118.96875
1	Clc1ccc2NC(=O)C(O)N=C(c2c1)c1ccccc1	205	8	0.5	1	4	2.8263168	8.3929863	727	35	12	31	52.922977	1.7071929	11	2	0.060606062	12	33	2	2	0.060606062	19	0	11.132721	8.1961527	6.4484682	4.4373927	0	286.71799	20	0	15	1	0	0	2	2	0	0	22	14.112519	9.6983061	9.6478672	6.2828231	0	0.49991596	5.4594316	106	1.801231	1.6783104	-1.6783104	0.16479722	0.21657544	8.9368258	51.787575	0	8.6190128	19.720114	12.949531	0	36.764713	90.856468	0	0	5.6825762	13.566921	7.9044313	0.76703143	0.60273457	0.10574447	0.23296857	0.39726543	0.1272241	196.9646	154.7751	27.153929	59.82357	102.01306	32.669643	1.679	-1.679	1.679	-1.679	0.16497916	0.21620011	0.76703143	0.60273457	0.10574447	0.23296857	0.39726543	0.1272241	196.9646	154.7751	27.153929	59.82357	102.01306	32.669643	0.16497916	0.21620011	14.917356	6.405827	3.2766211	10.983979	4.6342187	2.3399146	2.5451083	39.718723	15.383277	7.7364993	3	0	0	2	13	19.249496	0	0	5.6825762	177.93626	26.348633	13.566921	2.4742	25.385227	26.026281	29.902039	0	6.37115	16.78553	0	144.64609	0	41.905392	7.8509498	23.862217	42.170757	0	12.410972	24.268105	141.14548	8.0155315	39.148643	61.689999	0.80849606	256.78818	354.63129	2.4159999	4.2742124	-151.73569	-947.31586	-1.68536	-9.3930197	9.3930197	-0.79048997	75.802811	12.423935	1.6497796	44.157093	0.17648321	-3.9928076	1.7619404	3.8535988	0.78910804	13.429764	42.507313	3.4807847	-151.13707	-939.53021	-13.95286	-9.51085	9.51085	-0.94836003	0.55344439	3128.6694	3.303333	4.1929111	-137.64424	-924.995	-12.96086	-9.19699	9.19699	-0.92185003	480.35794	228.07321	252.28473	377.48099	102.87696	382.93491	423.58606	24.211521	40.651146	0.47479847	0.52520156	0.7858327	0.2141673	0.79718661	0.88181341	278.94534	1.1233518	0.14696001	2.6206722	2.0144482	1.0046442	255.23438
1	O=C(OC)Nc1[nH0]c2cc(OCCC)ccc2[nH]1	230	12	0.5	1	6	3.2552075	8.0022039	676	23	9	33	55.332321	1.6767371	15	8	0.23529412	10	34	1	8	0.23529412	23	0	10.318223	7.6462646	5.7016501	2.9451406	0	249.26999	18	0	12	0	0	0	3	3	0	0	19	12.957819	8.4222851	8.723877	3.6734333	0	0.52150291	5.2479277	88	1.7705112	1.8545959	-1.8545959	0.19787486	0.18582658	46.324589	70.931999	0	17.238026	15.681574	0	19.199511	45.466026	18.747677	0	0	19.249496	0.13689101	5.1444035	0.76982862	0.34381074	0.095036313	0.23017135	0.65618926	0.13513505	198.70831	88.744492	24.53079	59.411877	169.3757	34.881084	1.853	-1.855	1.853	-1.855	0.1980572	0.18598382	0.76982862	0.34381074	0.095036313	0.23017135	0.65618926	0.13513505	198.70831	88.744492	24.53079	59.411877	169.3757	34.881084	0.1980572	0.18598382	14.409972	6.9632001	3.9958377	10.529164	4.9853969	2.8179359	2.9162259	36.827896	23.828106	6.7356877	3	0	0	3	7	13.566921	0	0	5.6825762	150.35933	61.74622	11.365152	2.53	10.999887	42.112919	27.785418	20.926258	0	35.383869	0	57.217827	18.868406	64.33075	6.79074	34.862103	27.785418	16.78553	5.2434282	24.198118	71.797958	28.242895	68.709885	76.239998	0.76445204	258.12021	326.07669	2.1800001	2.2169502	-144.14462	-837.20435	-58.615929	-8.4406605	8.4406605	-0.11067	24.745398	10.509521	-11.031481	16.335478	0.00081963348	-2.6286163	0.06657438	1.7151049	0.59049481	-3.8821013	27.366959	2.3143315	-144.60658	-833.04358	-70.935257	-8.4225702	8.4225702	-0.12461	0.20212883	4081.052	4.0462346	2.0681906	-130.98763	-817.45129	-84.503349	-8.5538502	8.5538502	-0.22008	500.71039	364.43259	136.27779	412.09399	88.616379	675.29358	252.7953	228.1548	422.49829	0.72783113	0.2721689	0.82301867	0.17698132	1.3486711	0.50487334	273.79248	1.0311731	0.0093665607	4.5308475	1.3654647	0.43849993	241.73438
1	S1c2ccccc2N(CCCN2CCC(O)CC2)c2cc(C#N)ccc12	82	13	0.46153846	0.85714287	7	3.4546354	9.1090279	1719	42	12	50	75.160156	1.5032032	24	6	0.11320755	12	53	0	6	0.11320755	40	1	15.634935	12.568549	10.162533	6.6318808	0	366.509	26	0	21	0	0	0	3	1	0	1	29	17.93251	14.070704	12.741515	8.3409014	1	0.42228913	5.8579812	138	1.3653133	2.5704641	-1.5704641	0.13554333	0.24921916	95.18766	126.70535	0	0	10.324173	0	8.6190128	61.274521	44.270424	0	17.742489	0	0	7.7675405	0.92817599	0.35240141	0.020886594	0.071824037	0.64759856	0.050937444	345.18045	131.05498	7.7675405	26.710726	240.8362	18.943186	2.575	-1.569	2.575	-1.569	0.13514563	0.24920331	0.92817599	0.35240141	0.020886594	0.071824037	0.64759856	0.050937444	345.18045	131.05498	7.7675405	26.710726	240.8362	18.943186	0.13514563	0.24920331	19.322235	9	4.54321	15.666447	7.2321868	3.6275072	4.3577948	59.965031	32.476967	10.711948	2	0	1	1	20	17.742489	0	0	0	298.37936	13.399102	13.566921	2.362684	31.633854	0	6.4686494	121.41941	3.185575	3.1014678	0	123.50229	56.605217	37.733036	10.41505	3.1243138	56.444584	6.2257819	26.25597	5.513495	180.10751	73.758316	32.21954	51.700001	0.72217035	371.89117	507.51044	3.651	16.052608	-179.84258	-1416.3068	194.31544	-10.00801	10.00801	-3.97209	96.195908	9.8173866	19.903315	74.166565	0.18250413	-52.192432	1.2457286	6.9525714	0.29862341	3.8311501	54.263252	16.204941	-181.63045	-1407.9447	215.36151	-10.56616	10.56616	-4.2564101	3.442687	6838.9272	4.3196812	16.307781	-165.49931	-1385.3456	200.97028	-10.41164	10.41164	-4.45189	644.79633	430.70084	214.09549	589.88104	54.915264	1109.0547	335.91583	216.60533	773.13879	0.66796416	0.33203584	0.91483319	0.085166842	1.7200077	0.52096426	391.97934	0.99173748	0.14317958	3.6271455	2.2164083	1.3724785	369.5625
1	Clc1ccc2Sc3ccccc3N(CCCN3CCN(CC3)CCO)c2c1	94	14	0.5	1	7	3.6134136	9.197422	2000	43	12	55	86.37529	1.5704598	28	7	0.12068965	12	58	0	7	0.12068965	46	0	17.158478	12.905413	11.058065	6.0653839	0	405.99399	27	0	21	1	0	0	3	1	0	1	30	18.639618	14.200459	13.241515	7.6161566	2	0.41024774	5.9068904	142	1.3003089	3.7765269	-1.7765269	0.092349239	0.21920177	65.243233	117.71672	65.961624	0	10.324173	0	17.238026	61.274521	73.852371	0	0	0	0	7.7675405	0.91575688	0.34072927	0.018521564	0.084243141	0.6592707	0.065721579	384.04846	142.89444	7.7675405	35.329739	276.4838	27.562199	3.7750001	-1.774	3.7750001	-1.774	0.092450328	0.21927847	0.91575688	0.34072927	0.018521564	0.084243141	0.6592707	0.065721579	384.04846	142.89444	7.7675405	35.329739	276.4838	27.562199	0.092450328	0.21927847	20.280001	9.6668653	4.9507437	18.543015	8.8072004	4.498476	6.048594	64.812202	37.929794	11.455856	1	0	2	1	21	0	0	0	0	352.85449	13.399102	13.566921	0.90679997	34.758167	0	0	150.00331	0	3.1014678	0	127.0029	18.868406	76.881683	11.21942	6.2486277	25.385227	6.2257819	0	9.014102	142.3707	150.00331	71.368187	32.349998	0.74596596	419.3782	544.25269	3.4549999	37.553352	-198.00655	-1576.4674	406.62552	-11.57479	11.57479	-7.9908199	141.87193	12.922025	57.858681	114.05902	0.272688	-178.75348	1.9792027	9.6680746	0.83497989	2.9709222	56.20034	38.222843	-199.01817	-1565.7971	447.48505	-12.13129	12.13129	-8.3149595	8.2378721	9317.6729	4.7906442	38.194405	-181.48378	-1542.9413	412.46912	-11.93531	11.93531	-8.5447903	694.61816	454.93939	239.67876	624.19916	70.418968	1717.3961	425.19012	215.26062	1292.2061	0.65494889	0.34505111	0.89862204	0.10137796	2.4724321	0.61212069	430.10638	1.0172898	0.1243683	4.1534057	2.0525455	1.4647354	399.09375
1	O=C1NC(=O)C(CC=C)(C(=O)N1)c1ccccc1	156	8	0.5	1	4	2.6897602	8.0925179	538	32	6	30	49.326565	1.6442188	12	3	0.096774191	6	31	4	4	0.12903225	21	0	9.6030598	7.378315	5.4431062	3.8307335	0	244.25	18	0	13	0	0	0	2	3	0	0	19	13.173362	8.7591486	8.6082258	5.2431822	0	0.52150291	5.2479277	92	2.2368259	1.8657416	-1.8657416	0.17634875	0.14871049	8.5307722	34.123089	0	17.238026	25.899061	0	17.440542	10.909853	73.529427	22.301268	0	13.566921	27.407623	0	0.66401553	0.58863163	0.16327995	0.33598444	0.4113684	0.1727045	166.63243	147.71509	40.974545	84.314148	103.23149	43.339603	1.868	-1.864	1.868	-1.864	0.1761242	0.14860515	0.66401553	0.58863163	0.16327995	0.33598444	0.4113684	0.1727045	166.63243	147.71509	40.974545	84.314148	103.23149	43.339603	0.1761242	0.14860515	14.409972	5.9698215	2.6592798	9.4354143	3.8009181	1.6581665	1.992402	35.487514	17.312485	6.6375842	3	0	0	2	10	40.700764	0	0	11.365152	142.27646	43.339603	0	0.86650002	36.0215	15.347524	47.724434	0	3.185575	0	0	105.85911	18.868406	55.963009	6.4615402	71.586647	0	36.0215	3.185575	0	124.72751	15.347524	32.100792	75.269997	0.77248561	250.94658	316.1871	1.513	1.8429384	-138.92827	-865.62225	-52.71291	-9.95438	9.95438	-0.2757	45.763081	8.9102259	-10.762102	19.750883	0.29491213	-5.6392393	0.058438133	5.8368931	2.6746249	10.911729	30.512985	2.4734631	-139.26042	-858.05402	-52.68924	-9.8641996	9.8641996	-0.38505	0.24529156	1915.5283	2.8004448	1.9113145	-127.06129	-843.83441	-68.535011	-10.08861	10.08861	-0.40617001	438.76144	237.53352	201.22792	324.75925	114.00219	443.71262	375.08884	36.305595	68.623764	0.54137284	0.45862719	0.74017274	0.25982729	1.0112845	0.85488105	255.36232	1.0662301	0.41648805	2.0783606	1.8964745	1.3412883	229.07812
1	S(CCN(CC)CC)C(=O)N(c1ccccc1)c1ccccc1	48	11	0.45454547	0.83333331	6	3.3318155	8.7636662	1268	32	12	48	69.271172	1.4431494	25	11	0.22448979	12	49	1	11	0.22448979	36	0	14.682137	12.10193	9.1495829	5.7355809	0	329.48801	23	0	19	0	0	0	2	1	0	1	24	16.493353	13.631546	11.25755	7.5472069	1	0.43892586	5.5849624	108	1.8908514	2.4700739	-1.4700738	0.14105384	0.22909676	34.123089	131.89963	0	0	0	14.925592	8.6190128	86.514969	93.290039	0	0	0	13.566921	0	0.90308768	0.50496763	0.03542839	0.09691231	0.49503237	0.061483916	345.82773	193.37193	13.566921	37.111526	189.56732	23.544605	2.4660001	-1.473	2.4660001	-1.473	0.14111923	0.2287848	0.90308768	0.50496763	0.03542839	0.09691231	0.49503237	0.061483916	345.82773	193.37193	13.566921	37.111526	189.56732	23.544605	0.14111923	0.2287848	19.326389	10.78	6.094183	15.618713	8.6219845	4.8359795	5.8549695	56.011826	33.868176	10.019277	1	0	1	0	17	13.566921	0	0	0	315.34555	28.324696	0	3.3745999	6.2486277	3.6239426	0	72.552299	0	0	0	176.43184	0	128.24728	9.9789696	26.98653	0	3.1243138	0	5.513495	176.43184	76.176239	98.871574	24.75	0.68916136	382.93924	478.09995	4.5289998	19.045994	-160.35197	-1207.7562	179.56738	-10.82469	10.82469	-3.98856	104.42408	6.1294012	15.121395	70.085724	0.12175811	-44.079212	1.9894819	6.884531	0.61671048	19.213184	54.964329	20.272047	-162.19467	-1197.6124	194.09494	-10.8958	10.8958	-4.2767501	4.6491733	5574.9336	4.1133914	19.215731	-148.87444	-1179.83	176.01273	-10.90413	10.90413	-4.4084902	632.08942	404.02359	228.06586	605.70654	26.382917	996.32214	335.94101	175.95772	660.38116	0.63918734	0.36081263	0.95826077	0.041739218	1.576236	0.53147703	385.36322	0.93758535	0.10280199	4.0288491	2.1213274	1.2917598	351.42188
1	N1(C)CCC=2c3ccccc3C(C=2C1)c1ccccc1	91	8	0.5	1	4	2.8198359	8.3887949	715	34	12	40	45.72794	1.1431985	20	2	0.046511628	12	43	1	2	0.046511628	30	0	11.894823	11.394823	7.5182729	6.3111663	0	262.37601	20	0	19	0	0	0	1	0	0	0	23	13.526733	12.949383	9.8433371	8.4494896	1	0.51481563	5.523562	112	1.6021496	1.9801618	-0.98016185	0.17597349	0.34251219	23.706011	104.67719	13.192325	0	0	0	8.6190128	8.8341589	110.29414	0	0	0	0	0	0.96799749	0.44232526	0	0.032002535	0.55767471	0.032002535	260.70383	119.1283	0	8.6190128	150.19453	8.6190128	1.982	-0.97899997	1.982	-0.97899997	0.17558022	0.34320736	0.96799749	0.44232526	0	0.032002535	0.55767471	0.032002535	260.70383	119.1283	0	8.6190128	150.19453	8.6190128	0.17558022	0.34320736	13.648394	5.6528926	2.390625	10.143423	4.1300216	1.7248302	2.0946276	47.875858	23.184139	8.3244619	0	0	1	0	19	0	0	0	0	245.83466	0	0	2.5041001	3.1243138	0	0	36.879158	9.5567245	36.082764	4.4107962	161.97423	18.868406	0	8.2884703	3.1243138	0	0	17.153095	3.185575	177.65706	36.879158	32.897186	4.4400001	0.65115166	269.32285	402.94147	3.852	12.620043	-126.05816	-939.72803	224.67284	-11.79664	11.79664	-3.8359499	70.94693	17.637287	17.63183	56.633976	0.0092409765	-49.46825	-0.84763378	5.1036825	0.26035163	-7.5896187	39.002144	12.469089	-126.23518	-933.07739	231.23917	-11.75513	11.75513	-3.98086	3.2883811	2707.8811	3.2125711	12.834963	-117.68526	-923.33691	217.66432	-11.97337	11.97337	-4.3137999	507.52942	364.19043	141.2933	496.52637	11.003046	721.82544	138.32614	222.89714	583.49933	0.71757501	0.27839431	0.97832036	0.021679623	1.4222337	0.27254802	307.82187	0.92963868	0.16476262	2.5989966	2.3548367	1.0549577	282.23438
1	O=C(Nc1ccc(OCC)cc1)CN	100.5	10	0.5	1	5	3.0246594	7.2596412	349	16	6	29	45.058807	1.5537521	15	7	0.24137931	6	29	1	7	0.24137931	22	0	8.2472181	6.2236147	4.5789509	2.8820274	0	195.24199	14	0	10	0	0	0	2	2	0	0	14	10.388906	6.9746914	6.7575502	3.7483482	1	0.59167278	4.8073549	62	2.1692789	2.4587502	-1.4587501	0.14044315	0.24227449	19.495708	49.002129	8.5307722	21.811338	0	12.949531	25.857038	67.767296	0	0	0	0	13.566921	3.7460814	0.74803406	0.38199395	0.077732004	0.25196594	0.61800605	0.17423394	166.60724	85.080299	17.313002	56.119572	137.64651	38.806568	2.4560001	-1.459	2.4560001	-1.459	0.14047231	0.24194653	0.74803406	0.38199395	0.077732004	0.25196594	0.61800605	0.17423394	166.60724	85.080299	17.313002	56.119572	137.64651	38.806568	0.14047231	0.24194653	12.071428	6.4775085	4.3878117	8.9811068	4.6984754	3.1211479	3.0141077	31.405895	18.612104	5.5484705	1	0	1	1	7	13.566921	0	17.742489	23.425066	135.00041	30.611359	0	0.26570001	43.897076	23.269535	23.862217	39.365837	0	0	0	70.572739	0	41.326191	5.39958	23.862217	10.999887	32.897186	5.2434282	20.767498	70.572739	44.624619	33.326015	65.970001	0.71446633	222.72681	273.26971	0.45199999	21.086222	-109.91444	-593.19012	101.11296	-11.16349	11.16349	-4.3035698	41.182362	10.487759	2.5420134	29.196218	0.00045965865	-72.9263	0.73207301	2.122854	0.70647967	-1.3570013	26.654205	21.971903	-110.24166	-589.99402	119.67283	-11.02672	11.02672	-4.55335	5.4043064	2399.2983	3.5055447	21.168772	-100.64178	-579.57294	101.69547	-11.31221	11.31221	-4.7237	438.49664	323.56314	114.93349	324.45972	114.03692	794.67108	167.68796	208.62967	626.98315	0.73789197	0.26210803	0.73993659	0.26006338	1.8122627	0.38241559	237.25958	0.97022188	0.013996177	3.9622066	1.1622338	0.4687506	201.23438
1	O=C1NN(c2ccccc2)C(=O)C1c1ccccc1	233	10	0.5	1	5	3.0204067	8.2053576	683	29	12	31	47.957176	1.5470057	12	2	0.060606062	12	33	2	2	0.060606062	19	0	10.114563	8.350853	6.0164614	4.6873927	1	252.27299	19	0	15	0	0	0	2	2	0	0	21	13.242276	9.957819	9.2708569	6.6329932	0	0.51875818	5.3923173	100	1.6600195	1.5978961	-1.5978961	0.16453232	0.16914892	0	53.618797	0	8.6190128	0	25.899061	0	26.718348	98.03923	0	0	0	31.009195	0	0.76667732	0.63864064	0.12713708	0.23332271	0.36135939	0.10618563	186.99539	155.76677	31.009195	56.908257	88.136871	25.899061	1.598	-1.597	1.598	-1.597	0.16458073	0.169067	0.76667732	0.63864064	0.12713708	0.23332271	0.36135939	0.10618563	186.99539	155.76677	31.009195	56.908257	88.136871	25.899061	0.16458073	0.169067	13.959184	6.1854935	2.8800001	8.988946	3.875	1.7655469	1.8332717	38.205517	16.354485	7.2483754	2	0	0	1	12	27.133842	0	0	9.4210396	162.50203	32.598614	0	1.8482	20.89002	10.517568	47.724434	0	3.185575	0	4.4107962	176.43184	0	2.7567475	7.12537	47.724434	0	20.89002	7.5963712	2.7567475	176.43184	10.517568	0	49.41	0.74423206	243.90364	338.97089	2.174	0.74985534	-136.05591	-847.58215	40.89077	-8.9682302	8.9682302	-0.065580003	54.323429	10.300878	0.40365958	35.72039	0.0023512098	-4.1850262	0.52828902	3.8519652	0.28823566	3.919553	35.31673	1.2543098	-136.3371	-847.4743	13.31302	-9.3528204	9.3528204	-0.19542	0.15874526	2843.8955	3.357542	1.230747	-124.54352	-826.92145	11.53981	-9.0872002	9.0872002	-0.15401	470.69785	240.42122	230.27661	390.09061	80.607216	384.19312	367.75174	10.144607	16.441359	0.51077616	0.48922387	0.82874954	0.17125045	0.81622028	0.78129053	267.51584	1.0659188	0.1035241	3.4165504	1.3360018	1.0992806	236.67188
1	OC(COc1cccc2[nH]ccc21)CNC(C)C	170	10	0.5	1	5	3.2162623	8.0063391	687	22	9	39	56.58905	1.4510013	21	9	0.22499999	10	40	0	9	0.22499999	30	0	10.888477	8.9556656	6.3684773	4.3372226	0	249.334	18	0	14	0	0	0	2	2	0	0	19	12.957819	9.8364992	8.6647034	5.3626084	1	0.52150291	5.2479277	88	1.6920015	2.6152906	-1.6152908	0.13265724	0.23764075	51.246323	73.475021	18.097254	8.6190128	10.324173	0	17.238026	74.260063	12.254904	0	0	0	0	10.408187	0.86238772	0.35126892	0.037721351	0.13761227	0.64873111	0.099890918	237.95258	96.923157	10.408187	37.970387	178.9998	27.562199	2.6159999	-1.615	2.6159999	-1.615	0.13264526	0.2377709	0.86238772	0.35126892	0.037721351	0.13761227	0.64873111	0.099890918	237.95258	96.923157	10.408187	37.970387	178.9998	27.562199	0.13264526	0.2377709	14.409972	6.9632001	4.2666669	11.595988	5.526351	3.3516457	3.5601945	42.446651	25.533346	7.2681398	1	0	1	2	12	0	0	5.6825762	11.365152	202.07498	17.661827	13.566921	0.87940001	54.395866	0	27.236147	39.365837	0	0	0	92.504196	0	71.895454	7.1728902	0	54.395866	16.78553	15.694046	4.7171016	87.787094	39.365837	66.652031	61.860001	0.69231021	275.92297	360.1478	2.0680001	15.4542	-135.71201	-870.04822	99.53244	-10.32416	10.32416	-3.7509999	49.226654	10.17694	8.4494066	36.381653	0.00039457667	-50.648159	0.17104267	2.9443507	1.3839456	-0.44772467	27.932245	16.231339	-136.11986	-863.1543	117.8526	-10.19832	10.19832	-4.03056	4.0430884	4164.6416	4.0869384	15.045796	-125.21686	-853.97961	98.008018	-10.29319	10.29319	-4.1735702	518.50555	394.73804	123.76752	466.32227	52.183296	1032.6348	199.88454	270.97052	832.75018	0.76129955	0.23870046	0.89935827	0.10064173	1.9915596	0.38550124	302.7482	0.98997307	0.02944283	4.1927686	1.4673846	0.71943349	251.85938
1	O=C1NCCC(=O)C1(CC)CC	102	5	0.40000001	0.66666669	3	2.1042721	6.9136572	175	21	0	27	39.249279	1.4536769	15	4	0.14814815	0	27	2	4	0.14814815	25	0	7.6449237	6.3284273	4.4866753	3.4748738	0	169.224	12	0	9	0	0	0	1	2	0	0	12	9.1902342	6.4831276	5.6698675	3.6069188	0	0.65002245	4.5849624	58	2.7912984	1.1207801	-1.1207801	0.20907184	0.31650716	81.609039	0	0	17.077532	12.949531	0	0	17.402626	37.495354	0	0	0	27.133842	0.13689101	0.79247028	0.42397663	0.14071235	0.20752974	0.5760234	0.06681738	153.58455	82.168716	27.270733	40.220264	111.63611	12.949531	1.1210001	-1.1210001	1.1210001	-1.1210001	0.2087422	0.31668153	0.79247028	0.42397663	0.14071235	0.20752974	0.5760234	0.06681738	153.58455	82.168716	27.270733	40.220264	111.63611	12.949531	0.2087422	0.31668153	10.083333	3.8062284	1.5625	8.1614723	3.0156517	1.2172527	2.0510132	28.545895	18.974106	4.7223043	2	0	0	1	7	27.133842	0	0	5.6825762	126.54189	21.408051	0	0.8818	18.01075	10.946395	47.724434	18.439579	0	0	0	0	56.605217	66.652031	4.5648699	47.724434	0	18.01075	0	0	56.605217	29.385973	66.652031	46.169998	0.70951265	193.80482	238.50735	1.056	2.8050816	-95.73008	-544.70032	-93.377739	-10.17798	10.17798	0.57233	21.815929	5.3024111	-0.64229459	13.549439	0.13306786	-1.7712144	0.28550261	2.4539626	0.25494742	0.091545142	14.191734	2.3509097	-96.07637	-538.04803	-81.339928	-10.50542	10.50542	0.36028999	0.36154437	805.40289	2.1816025	2.6140807	-88.822281	-532.78229	-96.368393	-9.6855402	9.6855402	0.48019001	348.3909	248.96194	99.428955	292.34802	56.042889	279.08633	111.45985	149.53299	167.62648	0.71460521	0.28539482	0.83913791	0.16086209	0.80107242	0.31992757	201.30272	0.97124344	0.40433085	1.7451488	1.5765158	1.109688	174.23438
1	BrCCC(=O)N1CCN(CC1)C(=O)CCBr	106	11	0.45454547	0.83333331	6	3.1387215	7.6593847	496	21	0	32	56.78072	1.7743975	16	6	0.1875	0	32	2	6	0.1875	30	0	12.2957	6.6568542	7.6049399	2.7071068	1	356.05798	16	2	10	0	0	0	2	2	0	0	16	11.966255	6.8115549	7.6850705	2.8164966	0	0.54356444	5	72	2.2782962	1.4062433	-1.4062433	0.15956625	0.24095421	121.78497	34.123089	0	0	25.899061	0	0	0	87.249695	0	0	0	27.133842	0	0.82095009	0.38618213	0.091609374	0.17904988	0.61381787	0.087440506	243.15776	114.38354	27.133842	53.032902	181.80713	25.899061	1.4119999	-1.406	1.4119999	-1.406	0.15864022	0.24110954	0.82095009	0.38618213	0.091609374	0.17904988	0.61381787	0.087440506	243.15776	114.38354	27.133842	53.032902	181.80713	25.899061	0.15864022	0.24110954	14.0625	7.3499999	4.4236112	15.836418	8.3447475	5.0529146	8.2594318	38.172688	25.947311	7.0076666	2	0	0	0	10	27.133842	0	0	0	231.76904	25.899061	0	1.2272	0	16.766195	47.724434	111.23418	0	0	0	0	37.736813	91.908188	6.9981999	47.724434	6.2486277	0	0	0	37.736813	121.75175	91.908188	40.619999	1.0459057	296.19067	340.43033	0.28200001	2.8512197	-141.4886	-790.37177	-72.21418	-9.61975	9.61975	0.43801999	25.01586	6.5591435	-1.3359827	23.710485	0.0023990457	-2.670953	0.3456701	2.8713486	0.21930717	-8.4731874	25.046467	2.0824687	-141.38074	-782.20734	-70.322578	-10.19318	10.19318	0.17574	0.54510885	8078.8828	4.7633805	2.1722746	-132.3289	-778.66986	-82.628838	-9.6394396	9.6394396	-0.51778001	509.40509	275.84647	233.55862	442.85495	66.550125	389.49521	328.38342	42.287846	61.11179	0.54150707	0.4584929	0.86935717	0.13064283	0.76460803	0.64464104	297.02496	1.3525469	0.050466951	3.2969043	1.3527598	0.74064463	263.25
1	[S+2]([O-])([O-])(OCCC(=O)N1CCN(CC1)C(=O)CCO[S+2]([O-])([O-])C)C	175	15	0.46666667	0.875	8	3.7380319	8.8208742	1690	29	0	46	84.956802	1.846887	22	12	0.26086956	0	46	2	12	0.26086956	44	0	15.266758	8.6568546	10.85432	2.7071068	1	386.44598	24	0	12	0	0	0	2	8	0	2	24	18.380468	8.8115549	10.977963	2.8164966	0	0.41381684	5.5849624	116	2.2269161	2.7117932	-2.7117932	0.082397468	0.1249619	134.1976	57.148655	25.592316	41.447479	25.899061	0	0	0	0	0	0	64.033043	37.024036	0	0.67053664	0.26225284	0.26225284	0.32946339	0.73774719	0.067210555	258.38605	101.05708	101.05708	126.95615	284.28513	25.899061	2.7160001	-2.7119999	2.7160001	-2.7119999	0.082106039	0.125	0.67053664	0.26225284	0.26225284	0.32946339	0.73774719	0.067210555	258.38605	101.05708	101.05708	126.95615	284.28513	25.899061	0.082106039	0.125	22.041666	9.6297579	9.9257812	22.212208	9.7076139	10.00851	8.9844809	50.205444	46.710552	8.5916634	8	0	0	0	10	101.05708	0	0	0	219.70099	48.924629	0	-1.6102	0	113.10957	81.98156	115.61083	0	63.382347	0	0	37.736813	0	8.3985596	161.15863	6.2486277	0	0	0	37.736813	126.1284	80.548645	127.36	0.89974123	385.34219	429.50793	-2.6340001	9.4005938	-225.7319	-1467.8894	-301.5722	-9.5093203	9.5093203	-0.93142998	15.362174	7.2316475	-18.164808	9.0201941	0.015643753	-19.977999	0.3214649	2.7231188	0.6989615	-3.9498956	27.185003	11.524118	-229.07988	-1450.0669	4.1545501	-10.02138	10.02138	-2.10183	3.6483414	12321.93	5.6467032	10.100456	-208.48645	-1426.9008	-316.59656	-9.4605103	9.4605103	-0.25466001	642.84808	450.83557	192.0125	429.46078	213.38727	1224.4694	520.73792	258.82306	703.73151	0.70130968	0.29869032	0.66805959	0.33194044	1.904757	0.81004816	379.41254	1.1958487	0.026372546	4.9055605	1.8490704	0.79664475	323.15625
1	S1C(N(CC)C(=O)C1N1CCCCC1)=CC(=O)OCC	86	11	0.45454547	0.83333331	6	3.1548331	8.3545265	828	29	0	43	69.229607	1.6099907	23	7	0.15909091	0	44	3	8	0.18181819	41	0	13.001151	9.6044483	8.2599888	4.2802391	0	299.41501	20	0	14	0	0	0	2	3	0	1	21	14.53517	9.9662552	9.6682339	4.5640435	1	0.48464775	5.3923173	98	1.9552875	2.6267116	-1.6267115	0.1331363	0.19560742	85.162636	79.869255	4.2653861	0	5.1220222	27.65803	8.6190128	83.359909	0	0	0	0	27.133842	2.503756	0.78054368	0.3490876	0.09156058	0.21945633	0.6509124	0.12789574	252.6572	112.99751	29.637598	71.036667	210.69633	41.399067	2.6289999	-1.628	2.6289999	-1.628	0.13313046	0.19533169	0.78054368	0.3490876	0.09156058	0.21945633	0.6509124	0.12789574	252.6572	112.99751	29.637598	71.036667	210.69633	41.399067	0.13313046	0.19533169	16.371881	7.8520408	4.0233746	15.061255	7.1901283	3.6717741	5.4146175	47.482239	34.555759	8.092535	2	0	1	0	12	27.133842	0	0	0	233.44411	38.837399	0	0.1531	3.1243138	16.128561	61.071449	76.244995	0	1.1219065	0	17.643185	56.605217	98.871574	7.8030701	61.848633	3.1243138	0	3.4690342	0	74.248398	89.249237	98.871574	51.049999	0.75361919	323.69385	397.30276	2.276	8.5910654	-159.24542	-1105.522	51.348572	-12.58597	12.58597	-4.51404	44.530521	12.762332	12.130569	38.157692	0.013367124	-43.962898	0.49651673	2.9970675	0.85834962	-9.8964577	26.027124	8.9359646	-161.26282	-1099.3911	67.392639	-12.8647	12.8647	-4.5584202	2.3405514	4097.4219	3.6992915	8.4466486	-147.36676	-1081.0577	54.967049	-12.79336	12.79336	-4.98774	554.62286	419.72812	134.89474	484.89368	69.729179	1103.4652	219.60864	284.83337	883.85657	0.75678116	0.24321887	0.8742764	0.1257236	1.9895777	0.3959603	334.1814	1.0315762	0.068065904	3.8357711	1.9079611	1.0007313	290.25
1	[S+2]1([O-])([O-])N(C)C(=C(O)c2ccccc12)C(=O)Nc1[nH0]cccc1	198	11	0.45454547	0.83333331	6	3.159646	8.7710705	1116	42	12	36	66.653336	1.8514816	13	5	0.13157895	12	38	2	5	0.13157895	24	0	12.909933	8.6188021	8.1064777	3.8660254	0	331.35199	23	0	15	0	0	0	3	4	0	1	25	16.61252	10.120955	10.925557	5.5580783	0	0.45137304	5.643856	124	1.7427109	2.0756178	-2.0756178	0.14072503	0.17297255	51.902584	49.281158	13.399102	8.6190128	10.324173	17.134132	0	60.003403	36.764713	0	0	37.6991	13.566921	7.9044313	0.71745235	0.50860798	0.19298989	0.28254768	0.49139202	0.089557789	219.96997	155.93857	59.170452	86.628754	150.66017	27.458305	2.076	-2.0739999	2.076	-2.0739999	0.1406551	0.17309546	0.71745235	0.50860798	0.19298989	0.28254768	0.49139202	0.089557789	219.96997	155.93857	59.170452	86.628754	150.66017	27.458305	0.1406551	0.17309546	17.811199	7.0869246	3.3833141	13.780108	5.4143543	2.5602088	3.2439299	44.476311	25.605692	8.495553	5	0	0	2	11	51.266022	0	0	5.6825762	171.25157	49.403774	13.566921	1.581	0	89.745316	30.502958	25.385227	3.185575	37.20467	0	145.96008	0	2.3279202	8.3806295	72.033905	18.30409	26.935961	5.9423227	25.582098	140.71664	5.2587838	39.53793	99.599998	0.83837754	306.59872	395.23004	0.95599997	7.8076372	-181.85751	-1265.7092	-36.034538	-8.7568302	8.7568302	-0.96697003	83.283012	17.810486	-6.1752038	43.466419	0.24566002	-9.3886309	0.93683904	3.0038292	12.844191	17.819777	49.641624	9.1363668	-183.53275	-1252.256	81.817619	-9.2196703	9.2196703	-1.87788	1.7592643	3663.8281	3.3252382	8.3115826	-165.78163	-1226.6456	-58.109509	-8.8072004	8.8072004	-1.0186501	506.62729	274.81018	231.81712	391.62363	115.00368	570.50592	480.7887	42.993069	89.717239	0.54243064	0.45756933	0.77300143	0.2269986	1.1260861	0.94899881	306.1442	1.1918466	0.089951433	3.0040505	2.0875804	0.90097195	278.01562
1	O=C(OCc1[nH0]c(ccc1)COC(=O)c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1	119	20	0.5	1	10	4.1286912	10.173308	5635	63	18	67	103.94528	1.5514221	29	20	0.28985506	18	69	2	20	0.28985506	49	0	21.985361	17.455666	11.27582	5.7605247	0	527.526	38	0	27	0	0	0	1	10	0	0	40	27.656126	19.292164	18.378803	7.8989797	0	0.30891407	6.321928	188	1.4313376	3.6462893	-3.6462893	0.080718361	0.094680674	149.98595	171.41496	50.751118	0	0	29.416998	0	73.529427	12.254904	0	0	0	32.816418	20.030048	0.84771657	0.25662872	0.097827628	0.1522834	0.74337125	0.054455772	457.93634	138.6308	52.846466	82.263466	401.56903	29.416998	3.648	-3.6440001	3.648	-3.6440001	0.080592103	0.094676182	0.84771657	0.25662872	0.097827628	0.1522834	0.74337125	0.054455772	457.93634	138.6308	52.846466	82.263466	401.56903	29.416998	0.080592103	0.094676182	32.513748	16.444445	8.75	25.331726	12.720405	6.7345791	8.4797316	75.976997	50.267002	13.818135	3	0	0	0	17	32.816418	0	0	0	373.14407	113.59727	0	4.3800001	65.999329	32.276459	21.999775	0	59.609077	212.30321	0	123.50229	0	73.313087	13.5082	69.724205	82.784859	0	43.345215	0	165.35481	15.490929	212.30321	120.87	0.77385861	540.19983	681.68268	2.93696	3.6317832	-315.02338	-2553.053	-282.59824	-9.3204298	9.3204298	-0.57958001	160.92633	34.428402	8.7365656	96.209412	0.08147683	-5.6600471	3.1155457	6.3915215	0.68176961	20.699976	87.472847	3.6880841	-316.09705	-2535.0242	-300.0567	-9.14884	9.14884	-0.67844999	0.63675475	21071.912	6.3201885	3.4904356	-292.36423	-2516.5754	-285.9249	-9.3618202	9.3618202	-0.58822	916.88043	725.00232	191.87817	792.66632	124.21415	2644.8083	699.20404	533.12415	1945.6044	0.7907272	0.20927283	0.86452526	0.13547474	2.8845727	0.76259017	560.28857	1.0854445	0.072334707	6.1307268	2.1006973	1.6488658	486
1	O=C1N2CCc3ccccc3C2CN(C1)C(=O)C1CCCCC1	136	11	0.45454547	0.83333331	6	3.1904345	8.7655334	1134	40	6	47	66.315956	1.4109777	24	2	0.039999999	6	50	2	2	0.039999999	42	0	13.538986	11.828063	8.8988962	6.8365521	0	312.41299	23	0	19	0	0	0	2	2	0	0	26	15.811191	12.656489	11.237184	7.857738	0	0.46357921	5.7004399	126	1.4628022	1.7551283	-1.7551283	0.13874426	0.18906112	90.36544	54.726761	0	0	25.899061	0	0	30.521019	75.123558	0	0	0	27.133842	0	0.8254174	0.43710226	0.089323737	0.17458262	0.56289774	0.085258879	250.73677	132.77841	27.133842	53.032902	170.99126	25.899061	1.758	-1.755	1.758	-1.755	0.13879408	0.18917379	0.8254174	0.43710226	0.089323737	0.17458262	0.56289774	0.085258879	250.73677	132.77841	27.133842	53.032902	170.99126	25.899061	0.13879408	0.18917379	16.467455	7.0869246	3.2544379	12.946752	5.506537	2.5061879	3.099642	53.247032	32.112968	8.9931612	2	0	0	0	17	27.133842	0	0	0	232.30864	25.899061	0	2.6303699	0	16.766195	47.724434	55.318733	10.781946	18.868406	0	70.572739	98.323997	0	8.7866001	47.724434	6.2486277	4.4107962	10.353119	0	183.78317	65.836304	0	40.619999	0.70534152	303.76968	442.92444	2.204	6.1859598	-165.59048	-1282.3856	-59.99094	-9.4990997	9.4990997	-0.01952	59.570049	10.417465	2.2498345	46.951157	0.11964712	-2.9861	0.59907162	6.424767	0.26381955	-4.94206	44.701321	5.8478718	-166.00764	-1271.6001	-48.85894	-9.6291599	9.6291599	-0.23757	0.88229799	4185.4526	3.6602156	5.9358883	-153.25211	-1257.7592	-70.566238	-9.3703699	9.3703699	-0.12042	540.40063	384.53699	155.86363	470.36996	70.030655	676.01605	273.54065	228.67336	402.47537	0.71157765	0.28842238	0.87040973	0.12959026	1.2509534	0.50618124	338.12204	0.97824901	0.067822114	3.339247	2.011189	0.86962938	319.35938
1	O=C(N1CCN(CC1)c1[nH0]c(N)c2cc(OC)c(OC)cc2[nH0]1)c1occc1	285	15	0.46666667	0.875	8	3.6639705	9.2930641	2195	47	15	49	82.561852	1.6849358	21	8	0.15384616	16	52	1	8	0.15384616	35	0	15.714376	11.715178	8.8739643	4.1100426	0	383.40799	28	0	19	0	0	0	5	4	0	0	31	19.672998	12.982763	13.600886	5.3745747	0	0.39893496	5.9541965	150	1.3135042	2.7480106	-2.7480106	0.105506	0.16670178	122.0347	84.919838	49.611015	8.458519	15.681574	12.949531	0	49.019615	0	0	0	11.365152	20.21804	7.5112681	0.82260078	0.23080453	0.10240338	0.17739922	0.76919544	0.074995838	314.04367	88.114075	39.09446	67.725563	293.65518	28.631105	2.7479999	-2.7460001	2.7479999	-2.7460001	0.1055313	0.16678806	0.82260078	0.23080453	0.10240338	0.17739922	0.76919544	0.074995838	314.04367	88.114075	39.09446	67.725563	293.65518	28.631105	0.1055313	0.16678806	21.240376	9.4276857	4.54179	15.85068	6.9535584	3.3220494	3.9363799	56.150654	35.603348	10.237929	3	0	0	1	12	24.932074	0	0	17.742489	240.01587	79.408043	0	1.7846	58.021278	41.954155	0	73.758316	29.311037	80.275085	0	95.196266	0	14.713869	10.38789	33.369564	58.695148	3.1243138	15.935678	8.9441147	123.37636	79.017097	70.767738	106.95	0.7737776	381.76926	495.50156	0.18774	2.2839215	-218.31332	-1625.0342	-2.3378799	-8.03617	8.03617	-0.26609999	105.90417	35.64563	3.8228385	60.579765	0.16273063	-5.063817	1.2573493	4.8791122	0.91969723	3.3795881	56.756927	2.7543104	-218.94669	-1616.179	-48.901421	-8.2827997	8.2827997	-0.54369003	0.46331128	8864.3154	4.8083048	2.8059969	-197.68504	-1590.1239	-53.429321	-8.1265402	8.1265402	-0.62506002	652.38751	523.35199	129.03555	568.33313	84.054375	1438.1711	354.3316	394.31641	1083.8396	0.80221027	0.19778973	0.87115884	0.12884118	2.2044737	0.54313058	394.88498	1.0691987	0.021438459	4.5989528	2.1300266	0.67337304	358.59375
1	OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1	120	10	0.5	1	5	3.1341922	8.6489353	1039	33	12	48	59.428204	1.2380877	26	6	0.12	12	50	0	6	0.12	38	0	13.170464	12.22325	8.4591875	7.1749206	0	296.43399	22	0	20	0	0	0	1	1	0	0	24	15.252866	13.675516	10.788642	9.0638971	1	0.46637034	5.5849624	112	1.638068	2.3785052	-1.3785052	0.14648207	0.27499804	42.824402	107.82315	0	0	10.324173	0	8.6190128	30.521019	122.54904	0	0	0	0	7.7675405	0.91916335	0.48675486	0.023507489	0.080836669	0.51324517	0.057329182	303.71762	160.8376	7.7675405	26.710726	169.59074	18.943186	2.381	-1.381	2.381	-1.381	0.14615707	0.2744388	0.91916335	0.48675486	0.023507489	0.080836669	0.51324517	0.057329182	303.71762	160.8376	7.7675405	26.710726	169.59074	18.943186	0.14615707	0.2744388	16.84375	8.203125	4.3083901	13.410684	6.4553256	3.3617835	3.935015	54.438618	29.743382	9.2442636	1	0	1	1	20	0	0	0	0	286.63452	0	13.566921	2.6928999	28.509541	0	0	55.318733	6.37115	0	0	176.43184	75.473625	0	9.00315	3.1243138	25.385227	0	6.37115	0	251.90547	55.318733	0	24.67	0.65051585	330.42834	455.69064	4.652	11.640517	-149.16049	-1169.6187	134.48332	-11.9131	11.9131	-3.54368	73.804169	5.000658	16.368057	66.868393	0.0020158943	-45.383171	0.4859125	7.4857821	0.52141702	-6.0385947	50.500336	11.940459	-149.46954	-1154.3636	174.90811	-11.73028	11.73028	-3.8583	2.8961866	4128.9072	3.7321026	11.826396	-139.61823	-1149.5631	143.26503	-12.06147	12.06147	-4.0308099	573.90472	408.03073	165.87402	541.19434	32.710423	971.52118	229.07204	242.15669	742.4491	0.71097291	0.28902709	0.94300377	0.056996256	1.6928265	0.39914644	355.60056	0.91730857	0.14585601	3.336997	1.9736483	1.2744359	323.15625
1	S1c2ccccc2N(CC(N(C)C)C)c2ccccc12	60	8	0.5	1	4	2.8639245	8.3869162	744	33	12	41	55.934097	1.3642462	21	6	0.13953489	12	43	0	6	0.13953489	31	0	13.075217	10.903259	7.9171605	4.6402993	0	285.435	20	0	17	0	0	0	2	0	0	1	22	14.112519	12.250712	9.6647034	6.2852583	1	0.49991596	5.4594316	106	1.7679567	2.0914228	-1.0914228	0.16649586	0.31027147	43.095234	123.65049	3.1459606	0	0	0	8.6190128	67.767296	68.780235	0	0	0	0	0	0.97264314	0.43340409	0	0.027356889	0.56659591	0.027356889	306.43921	136.54753	0	8.6190128	178.5107	8.6190128	2.092	-1.091	2.092	-1.091	0.166348	0.31072411	0.97264314	0.43340409	0	0.027356889	0.56659591	0.027356889	306.43921	136.54753	0	8.6190128	178.5107	8.6190128	0.166348	0.31072411	14.917356	6.405827	3.1224489	12.245986	5.2003212	2.5141966	3.1841531	49.022652	28.537348	8.6884098	0	0	1	0	16	0	0	0	0	278.8042	13.399102	0	2.5943	6.2486277	0	3.9819686	18.439579	0	68.895844	0	141.14548	0	71.059052	8.6286697	3.1243138	0	6.2257819	3.9819686	5.513495	141.14548	18.439579	131.33994	7.6799998	0.68917906	315.05823	414.16669	4.0149999	16.049486	-132.9554	-1003.7718	226.24896	-10.09007	10.09007	-3.95105	97.574081	10.030017	19.19874	68.982338	0.077960841	-47.577068	1.6028997	8.1640368	0.27061996	8.7168303	49.783596	16.545078	-134.65407	-997.53772	244.08247	-10.66422	10.66422	-4.2477798	3.9903569	3021.219	3.2534001	16.451738	-123.19083	-981.54028	216.9901	-10.59243	10.59243	-4.4443998	518.54156	342.59558	175.94598	507.15192	11.389656	716.70996	191.95708	166.6496	524.75287	0.66069067	0.33930933	0.97803521	0.02196479	1.382165	0.37018648	320.76083	0.9397037	0.1901266	2.7265275	2.1797354	1.1888616	303.75
1	BrC(=C)CC1(C(=O)NC(=O)NC1=O)C(C)C	177	7	0.42857143	0.75	4	2.5206616	7.7543907	389	28	0	29	52.801563	1.8207436	13	5	0.1724138	0	29	4	6	0.20689656	25	0	10.680269	6.4915638	5.5983887	3.0040359	0	289.129	16	1	10	0	0	0	2	3	0	0	16	12.508072	7.0938582	7.3022723	3.3598778	0	0.54356444	5	80	2.9843156	1.6455965	-1.6455965	0.19993095	0.16876884	47.089787	8.5307722	0	17.238026	25.899061	0	17.440542	2.2522078	103.42147	0	0	13.566921	27.407623	0	0.67922658	0.55792361	0.15588778	0.32077345	0.44207639	0.16488566	178.53227	146.64822	40.974545	84.314148	116.19819	43.339603	1.641	-1.648	1.641	-1.648	0.20048751	0.16868933	0.67922658	0.55792361	0.15588778	0.32077345	0.44207639	0.16488566	178.53227	146.64822	40.974545	84.314148	116.19819	43.339603	0.20048751	0.16868933	14.0625	5.1041665	2.6514049	12.169909	4.3716512	2.2532628	3.3251622	33.924309	19.69569	6.2401128	3	0	0	2	8	40.700764	0	0	11.365152	152.11945	43.339603	0	1.2934999	36.0215	15.347524	47.724434	0	4.4107962	3.0551045	0	0	18.868406	168.56914	6.16364	71.586647	0	40.432297	3.0551045	0	18.868406	15.347524	144.70692	75.269997	0.95268571	262.84641	303.48834	1.915	2.100698	-138.24582	-825.15436	-94.757118	-10.32384	10.32384	-0.16312	31.87398	10.26995	-12.370666	7.3585548	0.021393772	-4.9831314	0.46257439	4.0988302	0.52722198	9.6626768	19.729221	2.3372464	-138.38428	-815.08777	-88.437073	-10.53898	10.53898	-0.14132001	0.33904302	2031.943	2.6510012	2.119446	-127.7021	-805.03577	-107.4166	-10.61781	10.61781	-0.46970999	416.53275	204.21284	212.3199	325.66867	90.864082	335.11328	349.9032	8.1070585	14.789923	0.49026841	0.50973159	0.78185612	0.21814391	0.80453044	0.8400377	252.36537	1.2930996	0.35909355	1.9875923	1.6488671	1.191053	223.59375
1	O=C(OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C)CC	75	9	0.44444445	0.80000001	5	3.0032611	9.064311	1364	38	12	55	70.660568	1.2847377	30	13	0.23214285	12	56	1	13	0.23214285	43	0	15.78867	14.472174	9.0793333	7.1134081	1	340.487	25	0	22	0	0	0	1	2	0	0	26	18.286245	16.001789	11.9752	9.0730991	1	0.41335541	5.7004399	122	2.2744987	2.676702	-1.676702	0.13000146	0.20371772	64.321869	136.44666	0	0	0	14.708499	8.6190128	4.4170794	160.04439	0	0	0	13.566921	2.503756	0.9026311	0.44616801	0.039717145	0.097368866	0.55383199	0.057651725	365.23001	180.53215	16.070677	39.39819	224.09604	23.327513	2.677	-1.677	2.677	-1.677	0.12999627	0.20393559	0.9026311	0.44616801	0.039717145	0.097368866	0.55383199	0.057651725	365.23001	180.53215	16.070677	39.39819	224.09604	23.327513	0.12999627	0.20393559	21.301775	10.364081	6	16.779224	8.0770264	4.6386456	5.4210496	61.427792	36.990211	10.477169	1	0	1	0	21	13.566921	0	0	0	343.24289	17.212255	0	3.1698699	3.1243138	7.7454643	34.862103	18.439579	10.781946	84.662781	0	176.43184	18.868406	66.652031	10.16077	37.98642	0	4.4107962	6.37115	0	214.16866	26.185041	132.44641	30.74	0.65257013	404.62817	521.76306	5.1880002	12.308605	-176.51147	-1536.2684	112.05346	-11.8774	11.8774	-3.72616	98.525795	14.282382	18.363661	72.017685	0.016196741	-45.770523	0.89899415	11.161466	0.50654578	0.14906898	53.654026	13.545769	-176.93158	-1508.4219	166.70738	-11.69776	11.69776	-4.06426	3.4667685	4197.6929	3.5111959	12.362412	-165.2869	-1513.8156	111.00463	-12.0472	12.0472	-4.16925	608.65491	434.73581	173.91908	592.89368	15.761179	1163.7877	291.66232	260.81671	872.12543	0.71425664	0.28574336	0.97410488	0.0258951	1.912065	0.4791916	406.61743	0.9068318	0.36649734	2.6911669	2.3525593	1.6292062	375.46875
1	OC(COc1cccc2ccccc12)CNC(C)C	162	11	0.45454547	0.83333331	6	3.2804704	8.1682978	792	25	10	41	55.552135	1.3549302	22	9	0.21428572	11	42	0	9	0.21428572	31	0	11.543179	10.110366	6.7851443	5.2925644	0	260.35699	19	0	16	0	0	0	1	2	0	0	20	13.664926	11.250712	9.1647034	6.7708569	1	0.5023343	5.321928	92	1.7214029	2.4814792	-1.481479	0.13981068	0.25910518	27.800856	82.005791	18.097254	0	10.324173	0	17.238026	51.958797	73.529427	0	0	0	0	10.271297	0.8700887	0.46616614	0.035269205	0.12991129	0.53383386	0.09464208	253.39212	135.75952	10.271297	37.833496	155.46609	27.562199	2.4809999	-1.4809999	2.4809999	-1.4809999	0.13986295	0.25928426	0.8700887	0.46616614	0.035269205	0.12991129	0.53383386	0.09464208	253.39212	135.75952	10.271297	37.833496	155.46609	27.562199	0.13986295	0.25928426	15.39	7.6952662	4.7950053	12.340882	6.089324	3.7551539	3.9551384	45.533447	25.966555	7.8329082	1	0	1	1	15	0	0	5.6825762	5.6825762	231.40948	10.962276	13.566921	1.5513	54.395866	0	10.450618	39.365837	0	0	0	128.64822	0	71.895454	7.7378201	0	54.395866	0	15.694046	5.1459289	123.50229	39.365837	66.652031	46.07	0.67307478	291.22562	386.81732	2.921	18.197357	-138.45842	-921.63342	87.227562	-10.59559	10.59559	-3.8371999	65.190491	9.2554388	7.6975513	50.892651	0.00019051025	-49.781834	0.39954075	4.779706	1.8469023	-0.13704038	43.195099	18.727255	-138.83211	-913.88678	116.11601	-10.41681	10.41681	-4.09654	4.1352434	4449.8237	4.1341553	17.808804	-129.1214	-906.89496	99.365822	-10.7189	10.7189	-4.2360702	537.09174	359.97418	177.11754	490.75171	46.34	893.09595	262.3111	182.85663	630.78485	0.67022848	0.32977152	0.91372049	0.086279489	1.6628369	0.48839161	314.65652	0.93083334	0.027638655	4.2528925	1.5822754	0.70703816	279.70312
1	O=C(N)c1[nH0]cc[nH0]c1	189	5	0.40000001	0.66666669	3	2.1498685	6.0047355	88	9	6	14	25.3288	1.8092	5	2	0.14285715	6	14	1	2	0.14285715	7	0	4.6120768	2.7320509	2.3630111	0.87200844	0	123.115	9	0	5	0	0	0	3	1	0	0	9	6.6902347	3.2760208	4.3045306	1.2415817	0	0.7642045	4.1699252	40	2.2906082	1.1372639	-1.1372639	0.23681289	0.32056201	33.491833	29.542074	6.6995511	17.238026	0	12.949531	0	0	0	0	0	5.6825762	19.249496	6.6511192	0.66135895	0.24016869	0.24016869	0.33864105	0.75983131	0.098472372	86.971481	31.583193	31.583193	44.532722	99.921013	12.949531	1.137	-1.137	1.137	-1.137	0.23658751	0.32102022	0.66135895	0.24016869	0.24016869	0.33864105	0.75983131	0.098472372	86.971481	31.583193	31.583193	44.532722	99.921013	12.949531	0.23658751	0.32102022	7.1111112	3.2396693	2	4.2127142	1.772175	1.0101762	0.8295185	16.235966	8.4040346	3.2390683	3	0	0	1	3	24.932074	0	0	17.742489	60.898518	19.649082	0	-0.42449999	32.897186	38.829842	0	0	26.618963	0	0	51.64307	0	0	3.0549901	23.862217	33.57106	0	2.7567475	32.897186	51.64307	5.2587838	0	68.870003	0.81534106	131.50421	150.99817	-1.45947	3.6359169	-71.537872	-289.1474	7.1194501	-10.46801	10.46801	-0.87861001	24.165201	2.5955546	1.485338	18.684317	0.000048078968	-3.1547058	0.80834484	1.2508066	0.34033918	0.82613146	17.198978	3.6061988	-71.68528	-289.3541	2.93136	-10.33623	10.33623	-0.99646002	0.47660917	517.89276	2.0509942	3.6824646	-62.845318	-276.86505	1.84694	-9.79004	9.79004	-1.03702	280.35043	213.91055	66.439888	195.79048	84.559967	243.21629	75.542152	147.47066	167.67415	0.76301128	0.23698871	0.69837761	0.30162239	0.86754382	0.26945615	136.70241	1.080845	0.00000087226971	2.0387323	1.2615268	0.0019040818	113.90625
1	S(CCNC(NC)=C[N+](=O)[O-])Cc1oc(cc1)CN(C)C	69	14	0.5	1	7	3.6647925	8.4293232	1227	22	5	44	75.312462	1.7116469	23	13	0.29545453	5	44	2	14	0.31818181	37	0	13.457181	9.0604782	7.8772187	2.4064655	0	315.418	21	0	13	0	0	0	4	3	0	1	21	15.664926	9.681798	10.007239	3.0412414	1	0.45371634	5.3923173	94	2.0208743	3.0574083	-2.0574083	0.11392334	0.22262977	62.258175	95.305878	62.875591	8.458519	0	16.745916	8.6190128	47.748497	0	0	19.760618	0	34.20483	2.503756	0.82684284	0.29072046	0.10240043	0.17315716	0.70927954	0.070756733	296.40729	104.2177	36.708588	62.073513	254.26309	25.364929	3.0599999	-2.0580001	3.0599999	-2.0580001	0.11372549	0.22254616	0.82684284	0.29072046	0.10240043	0.17315716	0.70927954	0.070756733	296.40729	104.2177	36.708588	62.073513	254.26309	25.364929	0.11372549	0.22254616	19.047619	10.680473	8.8888893	17.356939	9.6849661	8.0301895	8.0048265	47.922237	33.23576	8.427928	0	0	1	2	12	0	0	0	11.365152	253.57166	64.542404	0	0.34670001	39.145817	7.0856161	0	86.608147	10.897642	110.52683	0	52.500725	0	67.892685	8.3935499	19.717276	0	86.956512	13.225562	0	88.173866	35.673141	130.9111	87.459999	0.76710069	358.48077	411.18201	0.93000001	32.804974	-171.42532	-1099.2511	178.49863	-10.37747	10.37747	-4.2939401	62.962379	18.265247	16.807541	41.36924	0.0077068554	-60.09597	0.56930667	1.6565912	1.1754357	1.0942856	24.561699	32.279678	-173.47054	-1094.6259	194.32521	-10.74061	10.74061	-4.3944702	6.7482481	8040.4126	5.0488901	31.923426	-156.12354	-1073.3948	157.60962	-10.71702	10.71702	-4.6196799	616.18988	438.88745	177.30244	501.67218	114.51771	1342.9956	364.88843	261.58499	978.10712	0.71226007	0.28773993	0.81415188	0.18584809	2.1795158	0.59216881	359.83771	1.042758	0.050074443	5.0907965	1.4451548	1.1391838	302.48438
1	O=C(O)c1ccccc1O	157	5	0.40000001	0.66666669	3	2.1508632	6.3392239	114	12	6	14	20.896597	1.492614	4	1	0.071428575	6	14	1	1	0.071428575	7	0	5.0341458	3.809401	2.6897228	2.0773504	0	136.106	10	0	7	0	0	0	0	3	0	0	10	7.5604777	4.5604777	4.7152143	2.9831634	-2	0.72192812	4.321928	46	2.4522195	0.31736174	-2.3173618	0.22279847	0.35758513	0	31.770042	0	0	0	0	0	2.2085397	49.019615	8.458519	0	0	0	40.700764	0.69202828	0.75960463	0.30797169	0.30797169	0.24039535	0	91.456718	100.38744	40.700764	40.700764	31.770042	0	0.31799999	-2.319	0.31799999	-2.319	0.22327045	0.35748166	0.69202828	0.75960463	0.30797169	0.30797169	0.24039535	0	91.456718	100.38744	40.700764	40.700764	31.770042	0	0.22327045	0.35748166	8.1000004	3.4082839	1.9911112	5.5951948	2.2441437	1.2599444	1.2556422	17.393171	7.2468281	3.4638507	0	3	0	0	5	40.700764	40.700764	0	0	65.44252	23.167019	0	0.1939	42.683342	1.4640081	42.683342	0	27.047791	0	0	70.572739	0	0	3.0905001	109.2289	0	0	3.185575	0	70.572739	1.4640081	0	63.189999	0.83635402	132.15749	162.7373	1.515	7.2841353	-82.876663	-330.9061	-67.638222	0.67681998	-0.67681998	9.0043001	55.337334	6.1894193	23.072203	39.01762	0.50848258	-204.00174	-1.5450871	3.9945362	0.26158857	7.1723619	15.945418	7.0044332	-83.098892	-329.85123	-67.285568	0.79828	-0.79828	8.8740301	2.9424608	617.14221	2.129384	7.5418983	-76.794746	-322.11099	-77.161232	0.67534	-0.67534	8.9301901	295.33783	96.622559	198.71529	183.02469	112.31316	30.725973	460.82074	102.09273	430.09476	0.32715943	0.6728406	0.61971295	0.38028705	0.1040367	1.5603173	142.17126	1.1124884	0.054531563	1.8346307	1.35337	0.42842284	122.34375
1	O=C1C(C)=C(C)C(=O)C(=C1C)C(CCCCCC(=O)O)c1ccccc1	128	12	0.5	1	6	3.3921709	9.1278257	1686	42	6	51	67.08979	1.3154861	25	11	0.21153846	6	52	5	11	0.21153846	41	0	15.632628	13.999636	9.0663319	8.249836	0	353.43799	26	0	22	0	0	0	0	4	0	0	27	19.26722	15.26722	12.341112	10.031711	-1	0.40176207	5.7548876	128	2.0618081	1.329985	-2.3299851	0.14008304	0.23597607	108.85038	21.326929	0	16.917038	0	0	0	84.555511	78.677147	0	0	0	27.133842	27.133842	0.85115612	0.5965538	0.14884387	0.14884387	0.40344623	0	310.327	217.50034	54.267685	54.267685	147.09435	0	1.331	-2.3299999	1.331	-2.3299999	0.13974455	0.2360515	0.85115612	0.5965538	0.14884387	0.14884387	0.40344623	0	310.327	217.50034	54.267685	54.267685	147.09435	0	0.13974455	0.2360515	22.29081	10.518627	5.75	16.971457	7.9148808	4.2903609	5.1664252	58.597824	31.162174	10.224579	2	2	0	0	19	54.267685	27.133842	0	0	259.56152	31.625538	0	3.2753	42.683342	12.839231	71.586647	0	3.185575	12.7423	4.4107962	88.215919	94.342026	99.978043	9.8362999	114.26999	0	0	20.338671	0	182.55795	12.839231	99.978043	74.269997	0.70447594	364.5947	501.70346	3.8610001	0							51.122154	14.329483	-2.6648505	45.87495	0.020454984	-67.132057	0.9446066	5.7140636	0.44980007	-15.761404	48.539803	36.543652	-193.20799	-1431.52	-126.99448	-4.0531402	4.0531402	-0.032060001	7.9132671	7274.6055	4.5367842	36.136471	-180.75085	-1428.2678	-164.24208	-4.1188102	4.1188102	-0.093089998	648.68903	407.99872	240.69028	546.92963	101.75938	543.04633	560.80835	167.30844	17.762045	0.62895888	0.37104109	0.84313071	0.15686928	0.83714432	0.86452574	400.88651	0.9798584	0.18268161	3.7119172	2.0312808	1.5865204	360.70312
1	Clc1ccc(c(Cl)c1)C(OCc1csc2c1cccc2Cl)C[nH0]1c[nH0]cc1	146	12	0.5	1	6	3.4078732	9.2369375	1886	40	20	42	74.680527	1.7781076	15	6	0.13333334	21	45	0	6	0.13333334	24	0	17.194166	11.265066	10.298256	5.4045362	0	437.77798	27	0	20	3	0	0	2	1	0	1	30	18.802753	13.104083	13.114194	7.3409014	0	0.41024774	5.9068904	144	1.3691187	1.6775582	-1.6775582	0.096565716	0.21792713	53.524998	104.83057	9.1703148	19.760618	0	0	0	45.366394	125.51055	14.230966	0	5.6825762	0	2.503756	0.97848988	0.50789285	0.021510107	0.021510107	0.49210712	0	372.39441	193.29424	8.1863317	8.1863317	187.2865	0	1.675	-1.679	1.675	-1.679	0.096716419	0.2179869	0.97848988	0.50789285	0.021510107	0.021510107	0.49210712	0	372.39441	193.29424	8.1863317	8.1863317	187.2865	0	0.096716419	0.2179869	20.280001	9.212018	4.7755103	18.743523	8.4872665	4.3895168	5.8918996	57.643894	25.154104	11.539686	2	0	0	0	24	8.1863317	0	0	0	361.71747	0	0	7.7233	0	18.684622	10.999887	0	6.37115	0	0	186.70993	6.4686494	188.08946	11.4595	10.999887	18.684622	0	12.839799	13.820575	212.2552	0	148.72362	27.049999	0.86185497	380.58075	507.94855	6.5380001	3.6482654	-208.78197	-1474.3716	69.123627	-8.5826502	8.5826502	-0.60556	56.509254	8.2127008	1.3495518	40.890522	0.01386422	-1.391187	-0.81476223	5.5222549	1.4524732	2.6846747	39.540974	3.641263	-207.97209	-1465.481	49.380348	-9.0712605	9.0712605	-1.01139	0.2152086	9263.2734	4.5999732	4.4502544	-188.76727	-1442.4661	54.190979	-8.8430405	8.8430405	-0.74308002	656.2973	331.4234	324.8739	634.48944	21.807842	555.13422	545.46326	6.5495119	9.6709366	0.50498974	0.49501026	0.96677142	0.033228602	0.8458578	0.83112222	413.94363	1.164642	0.14654754	3.3240602	2.392148	1.272501	375.89062
1	Fc1ccc(cc1)C(=O)CCCN1CCC2(N(CNC2=O)c2ccccc2)CC1	190	17	0.47058824	0.8888889	9	3.8194578	9.3775444	2602	47	12	56	86.033104	1.5363053	27	6	0.10169491	12	59	2	6	0.10169491	45	0	16.49468	13.853006	10.317596	7.2927108	0	396.48599	29	0	23	0	1	0	3	2	0	0	32	20.269375	15.407567	14.082154	9.1868534	1	0.38828552	6	154	1.2133156	3.1060233	-2.1060233	0.11217196	0.16210662	77.836433	129.77187	9.0208454	17.077532	12.949531	0	8.6190128	73.529427	36.764713	0	0	11.908636	27.133842	0.13689101	0.84991205	0.3692995	0.09679924	0.15008797	0.63070053	0.053288724	344.00082	149.47351	39.179367	60.747913	255.27522	21.568544	3.109	-2.1070001	3.109	-2.1070001	0.1119331	0.16184148	0.84991205	0.3692995	0.09679924	0.15008797	0.63070053	0.053288724	344.00082	149.47351	39.179367	60.747913	255.27522	21.568544	0.1119331	0.16184148	22.203125	10.08	5.0868044	17.046026	7.6607141	3.8371177	4.5029221	63.944412	36.595589	11.201841	2	0	1	1	21	27.133842	0	0	5.6825762	314.33749	28.107601	0	2.0713	24.259378	10.946395	23.862217	73.329483	27.047791	0	0	167.90968	75.473625	17.716862	11.00709	50.848747	14.960114	21.135065	3.185575	11.877766	234.26228	84.275879	0	53.849998	0.72583276	404.74872	546.24976	3.3280001	7.1288056	-219.22729	-1713.2838	110.47949	-11.79477	11.79477	-3.6225901	108.07237	19.778	15.241212	65.203888	0.021404985	-53.599678	0.99515712	5.4832458	0.39573291	16.590675	49.962677	6.808567	-219.40636	-1701.2898	128.78896	-11.7258	11.7258	-4.0076599	1.5199981	11020.952	5.2722454	7.252686	-201.57568	-1679.5946	91.747948	-11.91717	11.91717	-4.1152501	668.52856	446.06451	222.46407	560.62653	107.90206	1386.8146	468.73178	223.60043	918.08276	0.66723329	0.33276674	0.83859766	0.16140231	2.0744283	0.70113951	420.66498	1.013828	0.068058327	4.5251336	1.8266563	1.1805164	391.07812
1	[S+2]([O-])([O-])(c1ccc(N)cc1)c1ccc(NC(=O)CCC(=O)O)cc1	157	15	0.46666667	0.875	8	3.6344965	8.8303623	1551	35	12	39	69.917686	1.7927612	15	8	0.2	12	40	2	8	0.2	26	0	13.376352	9.0330153	8.4756336	4.8498411	0	347.371	24	0	16	0	0	0	2	5	0	1	25	17.742277	10.53517	11.28573	6.5824828	-1	0.42571631	5.643856	120	1.7534604	2.1430664	-3.1430664	0.12131575	0.17492744	102.89008	34.123089	17.238026	8.6190128	12.949531	8.3692026	0	57.720928	6.5127993	0	0	0	13.566921	65.938377	0.69254214	0.43832502	0.24244745	0.30745786	0.56167501	0.065010421	227.10393	143.73903	79.505295	100.82403	184.18893	21.318733	2.1440001	-3.1440001	2.1440001	-3.1440001	0.12126866	0.17493638	0.69254214	0.43832502	0.24244745	0.30745786	0.56167501	0.065010421	227.10393	143.73903	79.505295	100.82403	184.18893	21.318733	0.12126866	0.17493638	20.313601	9.087347	6.046401	15.897448	7.0306678	4.6394467	4.6570692	47.271896	25.748104	8.9479275	3	2	0	2	12	72.717285	27.133842	0	23.425066	166.45415	47.569931	0	0.57020003	75.580528	72.905228	54.603699	0	0	3.1014678	0	141.14548	37.736813	5.513495	8.5618896	138.57947	0	3.1014678	0	23.524246	211.77948	6.7227917	6.8792672	129.39	0.83083898	327.92795	418.09665	1.053	32.265511	-193.68666	-1236.6083	-171.53365	-4.72014	4.72014	1.23581	39.508476	13.206374	-16.813757	25.756989	0.010175456	-77.714302	0.31861475	3.0563281	0.256181	-2.8400042	42.570747	32.907246	-195.40514	-1221.4548	-23.526939	-4.5912499	4.5912499	0.65034997	7.3012838	8100.0903	4.8288994	33.255272	-178.0751	-1200.562	-168.34224	-4.60361	4.60361	1.2132	576.20203	348.43961	227.76242	400.64984	175.55217	747.0545	716.08502	120.67718	30.969446	0.60471779	0.39528224	0.69532877	0.30467123	1.2965149	1.2427673	346.12085	1.1613511	0.076231122	4.5207114	1.5340842	1.2481678	299.10938
1	[S+2]([O-])([O-])(Nc1[nH0]ccc([nH0]1)C)c1ccc(N)cc1	234	10	0.5	1	5	3.0770042	8.031167	627	25	12	29	54.773952	1.888757	11	5	0.16666667	12	30	0	5	0.16666667	18	0	10.424335	6.4641018	6.5447717	2.9433756	0	263.30099	18	0	11	0	0	0	4	2	0	1	19	13.173362	7.5520415	8.4711637	4.1185918	-1	0.52150291	5.2479277	92	1.8651451	1.1954314	-2.1954312	0.24167389	0.22528812	44.005516	35.697926	17.238026	0	0	4.1846013	0	43.257484	59.45715	0	32.016521	0	0	18.016272	0.91255146	0.60166746	0.070965543	0.08744856	0.39833251	0.016483018	231.67262	152.74744	18.016272	22.200872	101.12607	4.1846013	1.198	-2.1949999	1.198	-2.1949999	0.24123539	0.22551253	0.91255146	0.60166746	0.070965543	0.08744856	0.39833251	0.016483018	231.67262	152.74744	18.016272	22.200872	101.12607	4.1846013	0.24123539	0.22551253	14.409972	5.9698215	3.9958377	11.381383	4.6445003	3.0741401	2.936713	35.598724	21.801277	6.8518162	2	3	0	1	8	51.456882	40.091728	0	17.742489	132.93503	39.186287	0	1.76132	32.897186	81.742744	6.6407428	0	2.7567475	1.5507339	0	121.83527	0	37.981853	6.7828202	48.171688	33.57106	17.955732	2.7567475	4.6558404	138.32747	0	39.966759	85.940002	0.83363259	253.8735	315.84778	0.233	9.4900665	-139.769	-844.04041	-28.80769	-5.0601702	5.0601702	3.1938701	42.874901	14.795651	-8.914876	23.115709	0.0048336089	-62.214108	0.1608261	2.4347544	0.85584217	2.3631253	32.030586	10.617992	-141.3425	-840.61584	70.526917	-5.1282501	5.1282501	2.6161799	3.5495303	2374.6924	3.0031528	10.19379	-125.6023	-812.60474	-58.217941	-4.6222701	4.6222701	2.84129	455.53397	239.76598	215.76799	424.70364	30.830311	287.23962	473.61075	23.997976	186.37111	0.52634048	0.47365952	0.93232048	0.067679495	0.63055593	1.0396826	266.13455	1.1327058	0.18826392	2.7582126	1.7221785	1.1967716	232.45312
1	[S+2]([O-])([O-])(N)c1ccc(OC)c(c1)C(=O)NCC1N(CCC1)CC	178	11	0.45454547	0.83333331	6	3.3203685	8.7563362	1251	34	6	47	79.668327	1.6950709	24	10	0.20833333	6	48	1	10	0.20833333	41	0	14.280024	9.8449354	9.2469482	4.5116372	0	342.44	23	0	15	0	0	0	3	4	0	1	24	17.03517	10.543606	10.862721	5.3232632	1	0.43892586	5.5849624	116	1.9076602	2.9951875	-1.9951875	0.11640853	0.17399012	111.85652	117.94895	3.1459606	8.6190128	0	17.134132	8.6190128	31.002581	0	0	9.0437498	32.016521	13.566921	2.6406472	0.79196155	0.24823371	0.13561559	0.20803846	0.75176626	0.072422884	281.61679	88.270424	48.224091	73.977234	267.32361	25.753145	2.997	-1.995	2.997	-1.995	0.11644978	0.17393483	0.79196155	0.24823371	0.13561559	0.20803846	0.75176626	0.072422884	281.61679	88.270424	48.224091	73.977234	267.32361	25.753145	0.11644978	0.17393483	19.326389	8.3927336	4.9886622	17.443169	7.5379133	4.4639754	5.7167435	51.811031	36.906967	8.9073448	3	0	1	2	13	45.583443	0	0	25.817696	218.10056	34.017414	0	-0.86040002	63.426388	53.430473	10.622711	55.318733	27.047791	36.934601	0	52.929554	37.736813	38.569443	8.6093102	75.158218	10.999887	19.561485	12.410972	31.291433	90.666367	60.577518	75.350624	102.93	0.78169405	355.59402	438.07422	0.495	14.735094	-188.27972	-1382.8159	12.8542	-12.22211	12.22211	-3.1865301	58.430653	17.052967	4.0054326	44.426392	0.15627792	-57.399483	1.3075585	4.5866013	5.5879073	-9.0991449	40.420959	16.365093	-190.10968	-1360.9132	177.80602	-12.37368	12.37368	-3.7726901	4.0362949	5141.7446	3.8749223	15.273987	-172.95558	-1352.1479	17.308229	-12.40047	12.40047	-3.60079	586.21387	460.19876	126.01512	503.52719	82.686691	1379.2157	251.40018	334.18362	1127.8154	0.78503561	0.21496442	0.85894793	0.14105208	2.3527517	0.42885402	363.29239	1.070857	0.17348112	3.4246404	1.8757019	1.4263991	319.78125
1	O(CCN(C)C)c1ccc(cc1)C(c1ccccc1)=C(CC)c1ccccc1	96	14	0.5	1	7	3.568749	9.3255863	2141	41	18	58	70.344749	1.2128404	30	11	0.18333334	18	60	1	12	0.2	41	0	17.112473	16.204224	10.049747	8.2033949	0	372.53198	28	0	26	0	0	0	1	1	0	0	30	19.769375	18.484917	13.685872	11.214675	1	0.38983503	5.9068904	138	1.6070825	2.6143503	-1.6143503	0.13312073	0.21064152	21.326929	157.30516	28.143618	0	0	0	8.6190128	44.253819	165.80652	0	0	0	0	2.503756	0.97400969	0.49669287	0.0058504604	0.025990279	0.5033071	0.020139819	416.83606	212.5641	2.503756	11.122769	215.39473	8.6190128	2.612	-1.613	2.612	-1.613	0.13323124	0.21078736	0.97400969	0.49669287	0.0058504604	0.025990279	0.5033071	0.020139819	416.83606	212.5641	2.503756	11.122769	215.39473	8.6190128	0.13323124	0.21078736	22.68	12	6.7600002	16.802382	8.7840004	4.9061375	5.2711473	67.665787	36.032211	11.91381	0	0	1	0	25	0	0	0	0	387.73547	10.962276	0	4.3962898	14.124202	0	0	42.551411	9.5567245	65.794373	0	250.19016	18.868406	38.569443	11.76437	3.1243138	10.999887	3.185575	14.800153	3.185575	265.87299	39.365837	99.120392	13.67	0.64141399	427.95883	580.79803	6.698	29.783537	-184.76131	-1559.7316	230.55991	-10.73379	10.73379	-4.1596799	118.38638	11.28455	19.78199	80.95015	0.015678439	-51.02861	0.62108183	7.6082325	0.30090222	17.906693	61.168159	30.53261	-185.11848	-1548.6267	221.99326	-10.67834	10.67834	-4.3436098	6.8798966	7664.5991	4.5358944	30.328314	-173.03516	-1535.3539	202.24696	-10.89023	10.89023	-4.6626	703.96729	514.36414	189.60313	685.68024	18.287064	1343.5192	305.82986	324.76102	1037.6893	0.73066485	0.26933515	0.97402287	0.02597715	1.9084966	0.4344376	452.89902	0.90105999	0.094649337	4.3725519	2.297148	1.3452214	413.4375
1	[S+2]1([O-])([O-])NCN(CC1)CN1CN[S+2]([O-])([O-])CC1	154	10	0.5	1	5	3.1262681	7.8291979	568	22	0	35	66.814774	1.9089935	18	2	0.055555556	0	36	0	2	0.055555556	36	0	11.03223	4.9497476	8.785223	1	0	286.37701	17	0	7	0	0	0	4	4	0	2	18	12.518661	4.9497476	7.8637033	1	2	0.54234898	5.1699252	90	1.7238531	2.8476303	-0.84763038	0.092941053	0.41762045	106.6869	78.989349	17.061544	17.238026	21.35475	20.211216	0	17.683336	5.0590429	0	0	0	0	0	0.85378724	0.079998754	0	0.14621274	0.92000127	0.14621274	242.7182	22.742378	0	41.565968	261.54178	41.565968	2.848	-0.84799999	2.848	-0.84799999	0.093047753	0.41745284	0.85378724	0.079998754	0	0.14621274	0.92000127	0.14621274	242.7182	22.742378	0	41.565968	261.54178	41.565968	0.093047753	0.41745284	13.432098	4.9382715	4	16.055555	5.9698215	4.8788266	5.6381645	37.730274	36.589725	6.2268596	4	0	2	2	7	64.033043	0	0	16.150414	150.53967	20.211216	0	-5.5053	39.058624	96.343376	13.281486	125.37854	0	0	0	0	0	0	6.01054	102.592	0	32.809994	0	0	0	125.37854	13.281486	101.22	0.92212939	284.28418	310.56052	-2.2160001	4.7220216	-157.08685	-982.52057	324.06091	-18.77351	18.77351	-8.8531103	50.014877	11.785037	8.0656204	29.93453	0	-157.52283	0.35919258	2.349643	15.406216	5.5864744	21.86891	7.909214	-160.11655	-968.64471	632.49158	-18.13353	18.13353	-9.0495901	0.3570224	3621.5635	3.5561411	6.9574466	-142.37769	-945.80005	313.0585	-17.84	17.84	-9.0625401	445.33099	432.36771	12.963264	419.77771	25.553267	1231.3833	10.992848	419.40445	1220.3904	0.9708907	0.029109281	0.94261962	0.057380393	2.7650967	0.024684669	262.61667	1.24783	0.16996136	2.8012555	1.2094115	1.154856	229.5
1	O=C1N(C)c2[nH0]c[nH]c2C(=O)N1C	270	5	0.2	0.25	4	2.1923411	7.1445317	211	22	5	21	38.587181	1.8374848	8	2	0.090909094	5	22	2	2	0.090909094	15	0	7.2354875	4.5773501	3.7175834	0.5	0	180.16699	13	0	7	0	0	0	4	2	0	0	14	9.5854216	5.0165076	6.1258979	0.66666669	0	0.64772749	4.8073549	70	2.2100117	1.6099945	-1.6099945	0.20687523	0.21050169	72.069695	21.236927	10.964937	19.809576	0	12.949531	17.440542	0	0	0	0	19.249496	13.566921	0.13689101	0.66203254	0.17582177	0.17582177	0.33796743	0.82417822	0.16214567	124.08113	32.953308	32.953308	63.343384	154.47121	30.390074	1.612	-1.61	1.612	-1.61	0.20657568	0.21055901	0.66203254	0.17582177	0.17582177	0.33796743	0.82417822	0.16214567	124.08113	32.953308	32.953308	63.343384	154.47121	30.390074	0.20657568	0.21055901	9.5510206	3.2925169	1.3333334	6.1684279	2.0390365	0.79643035	0.96751153	23.658344	16.601656	4.4038234	4	0	0	2	3	27.133842	0	0	0	92.589439	48.280186	11.365152	0.0515	3.1243138	29.998583	16.78553	0	26.618963	65.794373	0	16.78553	0	26.190136	4.44802	47.724434	19.909843	19.909843	2.7567475	2.3279202	16.78553	10.088739	65.794373	69.300003	0.83756173	187.42451	215.10892	-0.99400002	3.3417401	-107.2478	-548.74408	5.20894	-9.0703897	9.0703897	-0.38161999	18.957653	6.2084537	-2.5424101	15.423796	0.0001420269	-3.2167313	-0.055511974	2.026257	1.1939566	-4.645483	17.966206	3.5760586	-107.57883	-548.24243	-31.450729	-9.21278	9.21278	-0.39803001	0.25224289	990.50751	2.3447216	3.4149005	-94.92852	-528.61658	-47.52137	-9.0061903	9.0061903	-0.53061998	344.5311	277.07907	67.452042	250.87462	93.656479	446.65146	108.59779	209.62701	338.05365	0.80422074	0.19577925	0.72816247	0.2718375	1.2964039	0.31520459	182.75365	1.1511118	0.033693854	2.1083846	1.8087821	0.38701266	156.51562
1	S=C1NC(=O)C(CC=C)(C(=O)N1)C1C=CCCC1	148	8	0.5	1	4	2.6897602	8.0925179	538	32	0	34	56.868019	1.6725888	16	3	0.085714288	0	35	5	4	0.11428571	30	0	10.886176	7.8449349	6.4625092	4.4418883	0	264.349	18	0	13	0	0	0	2	2	0	1	19	13.173362	8.7591486	8.6082258	5.2431822	0	0.52150291	5.2479277	92	2.2321949	1.6894078	-1.6894078	0.14308564	0.19011697	38.388474	34.493553	31.384512	17.238026	25.899061	0	0	34.805252	36.764713	22.301268	0	0	27.133842	0.27378201	0.80159968	0.45138356	0.10200748	0.1984003	0.54861641	0.096392818	215.37579	121.27885	27.407623	53.306686	147.40363	25.899061	1.6900001	-1.691	1.6900001	-1.691	0.14319527	0.1898285	0.80159968	0.45138356	0.10200748	0.1984003	0.54861641	0.096392818	215.37579	121.27885	27.407623	53.306686	147.40363	25.899061	0.14319527	0.1898285	14.409972	5.9698215	2.6592798	11.531325	4.7097883	2.0759838	3.0172279	40.252689	21.867311	7.2796741	3	0	0	2	10	58.518353	0	0	11.365152	142.27646	39.065685	0	1.2081	36.0215	10.802089	47.724434	0	4.4107962	0	0	52.929554	75.473625	77.292824	7.26124	47.724434	0	40.432297	0	0	128.40317	10.802089	77.292824	90.290001	0.77438772	268.6825	341.36517	0.79000002	2.3203251	-135.87099	-918.7981	-28.64356	-9.3267498	9.3267498	-1.11472	34.26936	9.4368486	-3.8048348	20.360918	0.039628129	-5.7161727	0.32813668	4.5437679	0.62605125	-0.43993881	24.165752	2.5974917	-137.68198	-910.94379	-18.676661	-9.5110798	9.5110798	-0.84583998	0.43026757	2270.5522	2.9307375	3.4950321	-125.05692	-896.43011	-23.7647	-9.3615303	9.3615303	-1.57445	461.01556	330.1272	130.88838	411.73703	49.278549	557.91498	221.33226	199.23882	336.5827	0.71608686	0.28391314	0.89310873	0.10689129	1.2101868	0.48009714	278.20248	1.0674702	0.21720371	2.4800632	1.6261655	1.1558365	247.64062
1	O=C1N=C(OC1c1ccccc1)N(C)C	133	8	0.5	1	4	2.7763896	7.5107732	363	20	6	27	43.308666	1.6040246	12	4	0.14285715	6	28	2	4	0.14285715	20	0	8.675025	6.9641018	4.6972318	2.4880338	0	204.22899	15	0	11	0	0	0	2	2	0	0	16	10.836499	7.8449349	7.1815405	3.4831634	0	0.59002918	5	76	1.9291441	1.3812897	-1.3812897	0.20538183	0.24766469	72.069695	25.592316	0	4.9049287	17.440542	12.949531	0	2.2085397	61.274521	0	5.6825762	0	16.070677	0	0.7870661	0.39064583	0.073653385	0.21293388	0.6093542	0.1392805	171.73257	85.236313	16.070677	46.460751	132.95702	30.390074	1.38	-1.382	1.38	-1.382	0.20579711	0.24746744	0.7870661	0.39064583	0.073653385	0.21293388	0.6093542	0.1392805	171.73257	85.236313	16.070677	46.460751	132.95702	30.390074	0.20579711	0.24746744	11.484375	4.8884296	2.5714285	8.1436863	3.3723681	1.7341468	1.8309004	31.165516	19.292484	5.7000847	2	0	0	0	9	19.249496	0	0	0	157.50845	32.893829	0	1.2976	0	12.76887	34.862103	0	3.185575	82.579903	0	88.215919	6.4686494	0	5.6508002	34.862103	19.909843	0	9.6542244	0	88.215919	9.644557	65.794373	41.900002	0.73911721	218.19333	276.31476	2.1429999	5.4306335	-113.88628	-642.62854	1.16061	-9.4614296	9.4614296	0.062940001	29.30875	4.1136165	-1.3621674	19.798458	0.019514246	-1.2848123	0.10344423	1.8425999	0.37416351	3.4311192	21.160625	4.9204044	-114.2191	-640.57935	-25.79562	-9.4802704	9.4802704	-0.076180004	0.3418535	1706.3293	2.8904984	4.9190998	-104.03295	-626.55298	-26.52936	-9.43116	9.43116	-0.098779999	415.02841	281.41293	133.61549	355.73267	59.295765	388.34985	184.65662	147.79744	203.69324	0.67805701	0.32194299	0.85712844	0.14287157	0.93571866	0.44492522	231.19119	1.0278097	0.080960467	3.0208209	1.3819984	0.85953087	198.70312
1	S=C(N(C)CC(=O)O)c1cccc2c1ccc(OC)c2C(F)(F)F	164	11	0.45454547	0.83333331	6	3.2063468	8.9009676	1266	41	10	37	71.134285	1.9225482	13	8	0.21052632	11	38	2	8	0.21052632	25	0	13.624454	9.5938578	7.1952419	4.0082541	0	356.34399	24	0	16	0	3	0	1	3	0	1	25	18.06855	10.784093	11.162921	5.4965835	-1	0.42571631	5.643856	124	2.1857901	1.539283	-2.539283	0.27308339	0.2159979	59.516911	59.498646	31.384512	0	0	0	9.0455017	50.794827	49.019615	0	35.725906	0	0	29.637598	0.88083702	0.50882924	0.091298372	0.11916296	0.49117073	0.027864592	285.94043	165.17795	29.637598	38.683102	159.44557	9.0455017	1.536	-2.5369999	1.536	-2.5369999	0.2734375	0.21600315	0.88083702	0.50882924	0.091298372	0.11916296	0.49117073	0.027864592	285.94043	165.17795	29.637598	38.683102	159.44557	9.0455017	0.2734375	0.21600315	20.313601	8.1314831	4.6011772	16.128283	6.3869691	3.5861154	4.2921181	44.905308	24.772692	8.6516075	1	2	0	0	16	58.518353	27.133842	0	0	222.50543	34.346386	0	2.3079	53.683231	5.301671	23.862217	18.439579	6.37115	68.281059	7.7595162	93.361847	0	95.315796	8.4956999	66.545563	59.004543	7.7595162	11.614578	5.1459289	88.215919	20.616936	113.47308	84.690002	0.87917739	324.6235	405.31525	3.3947599	21.162106	-218.84273	-1394.4198	-228.91959	-4.8723102	4.8723102	1.23288	86.13427	11.692016	2.0461664	54.357426	0.36378509	-61.18631	1.582252	8.2052813	1.9825532	9.9335089	52.31126	22.281561	-219.86324	-1383.3351	-212.85254	-4.70785	4.70785	0.95450997	5.5192871	5477.8096	3.9207463	21.691065	-201.5365	-1354.3074	-238.76364	-5.0476799	5.0476799	1.0427001	527.03174	301.71118	225.32056	462.13324	64.898476	463.42838	571.63824	76.390625	108.20988	0.57247251	0.42752749	0.87686038	0.1231396	0.87931776	1.0846373	330.82916	1.1981095	0.069191352	3.3834424	1.8609987	0.88998914	297.42188
1	ClCCC(c1ccccc1)=C(c1ccccc1)c1ccc(OCCN(C)C)cc1	108	14	0.5	1	7	3.5718083	9.4347687	2330	42	18	58	76.670013	1.3218968	29	11	0.18333334	18	60	1	12	0.2	41	0	17.953472	15.911331	10.644424	7.9962878	1	406.97699	29	0	26	1	0	0	1	1	0	0	31	20.47648	18.192024	14.185872	11.007568	1	0.3796615	5.9541965	142	1.6359218	2.6604276	-1.6604277	0.13081515	0.20479615	28.074064	157.30516	28.143618	0	0	0	8.6190128	44.253819	147.05885	29.581947	0	0	0	2.503756	0.97503531	0.50141013	0.0056195962	0.024964679	0.4985899	0.019345084	434.41745	223.39838	2.503756	11.122769	222.14186	8.6190128	2.658	-1.66	2.658	-1.66	0.13092551	0.20481928	0.97503531	0.50141013	0.0056195962	0.024964679	0.4985899	0.019345084	434.41745	223.39838	2.503756	11.122769	222.14186	8.6190128	0.13092551	0.20481928	23.658689	12.7575	7.2772012	18.682489	9.9838428	5.65731	6.4318295	69.178993	35.359001	12.449633	0	0	1	0	26	0	0	0	0	406.02866	10.962276	0	4.61519	14.124202	0	0	61.734848	9.5567245	65.794373	0	250.19016	18.868406	44.392071	12.26897	3.1243138	10.999887	3.185575	14.800153	3.185575	265.87299	58.549274	104.94302	13.67	0.68198454	445.54022	596.75397	6.7389998	34.686317	-200.37706	-1657.9606	196.62323	-10.90105	10.90105	-4.2311802	120.32936	11.486255	19.436829	80.785217	0.012770412	-51.499268	0.61329502	7.6617951	0.39325145	19.770033	61.348385	35.655762	-199.88556	-1645.9399	214.42294	-10.84623	10.84623	-4.3744102	7.7576852	9265.1338	4.7713461	34.867264	-186.09856	-1632.3386	199.24107	-11.03681	11.03681	-4.71453	732.95789	490.11075	242.84714	715.02441	17.933495	1302.7144	403.12625	247.26363	899.58813	0.66867518	0.33132482	0.97553271	0.024467289	1.7773386	0.54999918	475.28928	0.9457708	0.085811459	4.4293427	2.303987	1.2975137	430.3125
1	O=C(N(CC)Cc1cc[nH0]cc1)C(CO)c1ccccc1	96	11	0.45454547	0.83333331	6	3.1984248	8.5032272	956	30	12	41	59.734203	1.4569317	20	9	0.21428572	12	42	1	9	0.21428572	29	0	12.144712	10.394823	7.0937715	5.2009592	0	284.35901	21	0	17	0	0	0	2	2	0	0	22	15.07914	11.794683	10.25755	6.8232632	0	0.46827638	5.4594316	100	1.9074993	1.7505748	-1.7505748	0.13333215	0.22502559	85.468796	70.401314	0	0	23.273705	0	0	47.674564	61.274521	0	0	0	19.249496	7.7675405	0.84040254	0.43148789	0.08573845	0.15959744	0.56851208	0.073858999	264.81918	135.96613	27.017036	50.290741	179.14381	23.273705	1.755	-1.75	1.755	-1.75	0.13276353	0.22514285	0.84040254	0.43148789	0.08573845	0.15959744	0.56851208	0.073858999	264.81918	135.96613	27.017036	50.290741	179.14381	23.273705	0.13276353	0.22514285	17.355371	9.2091837	5	12.573779	6.5550823	3.5108061	3.9248645	47.05986	26.122141	8.475008	3	0	0	1	16	19.249496	0	0	0	249.95003	12.949531	13.566921	2.4726	25.385227	25.168627	23.862217	39.365837	6.37115	0	4.4107962	157.931	0	51.765594	8.1801796	23.862217	45.295071	0	10.781946	0	176.37057	44.624619	33.326015	53.43	0.69534391	315.10992	408.94727	1.55	4.5290127	-152.04683	-1076.0668	-31.18115	-9.7774096	9.7774096	0.03176	55.006035	4.6657519	0.92228532	43.347496	0.036463793	-1.9745893	0.76129848	5.274919	0.26112488	0.92010468	42.425209	4.4101071	-152.39719	-1067.4911	-17.009911	-9.6766195	9.6766195	-0.18974	0.64251357	3762.2166	3.6373777	4.4759769	-140.23865	-1054.5736	-36.267811	-9.5845404	9.5845404	-0.16893999	525.08899	361.54938	163.5396	453.89053	71.198425	634.51917	286.19431	198.00977	348.32483	0.6885488	0.31145123	0.86440694	0.13559307	1.2084031	0.54503965	332.12817	0.95202845	0.16526176	3.2504592	1.5018311	1.3213897	298.6875
1	Oc1ccc(cc1)CCN	164	7	0.42857143	0.75	4	2.4925668	6.2827125	127	10	6	22	31.087946	1.4130884	12	4	0.18181819	6	22	0	4	0.18181819	16	0	5.8779349	4.7236147	3.3985274	2.6749206	0	138.19	10	0	8	0	0	0	1	1	0	0	10	7.3973413	5.3973413	4.8256984	3.5412414	1	0.72192812	4.321928	44	2.1695135	1.9376036	-0.93760359	0.17802502	0.38464674	17.232086	47.24316	0	0	10.324173	0	25.857038	26.718348	24.509808	0	0	0	0	8.8729744	0.71973836	0.37386185	0.055194747	0.28026164	0.62613815	0.2250669	115.7034	60.101131	8.8729744	45.054188	100.65646	36.181213	1.938	-0.93900001	1.938	-0.93900001	0.17801857	0.38445154	0.71973836	0.37386185	0.055194747	0.28026164	0.62613815	0.2250669	115.7034	60.101131	8.8729744	45.054188	100.65646	36.181213	0.17801857	0.38445154	8.1000004	4	2.6508875	6.2298064	2.9756629	1.9185718	1.8537804	23.983517	11.798484	4.1826725	1	0	1	1	7	0	0	17.742489	17.742489	101.55052	8.458519	13.566921	0.17657	58.282413	0	0	18.439579	3.185575	18.868406	0	70.572739	0	5.2434282	3.9565899	0	25.385227	32.897186	8.4290028	0	89.441139	18.439579	0	47.869999	0.67473531	160.75758	204.80623	0.94199997	16.629116	-74.173637	-356.88983	119.4422	-11.90586	11.90586	-4.2021298	29.363302	1.560806	9.0098457	26.219208	0.0034823762	-70.433655	0.089470334	1.6660002	0.11534117	-0.17566484	17.209362	16.3841	-74.389351	-355.99527	132.11642	-11.74838	11.74838	-4.3213501	4.225513	955.23993	2.6291654	16.630785	-68.606934	-349.02551	125.34312	-11.93744	11.93744	-4.79318	344.10065	253.80547	90.295181	219.83768	124.26297	491.875	84.787178	163.51028	407.08783	0.73759079	0.26240921	0.63887608	0.36112392	1.429451	0.24640226	181.01115	0.91497618	0.063181706	2.6409316	1.1574798	0.66382384	151.03125
1	O=C1N(C)C(=O)C=C(NCCCN2CCN(CC2)c2ccccc2OC)N1C	156	16	0.5	1	8	3.8330743	9.266345	2502	45	6	58	89.75309	1.5474671	30	10	0.16666667	6	60	3	10	0.16666667	51	0	16.902884	13.336499	9.7344513	4.4047008	0	388.492	28	0	20	0	0	0	5	3	0	0	30	20.095648	14.372033	13.507239	5.4663267	1	0.38983503	5.9068904	142	1.3262068	3.4718032	-2.4718032	0.10037194	0.14011976	172.03853	145.32611	8.6190128	0	0	12.949531	26.059555	24.509808	24.509808	0	0	13.566921	13.703812	2.503756	0.84500766	0.17754944	0.067091867	0.15499237	0.82245058	0.087900504	375.00327	78.794106	29.774488	68.783577	364.99274	39.009087	3.477	-2.47	3.477	-2.47	0.10008628	0.14008097	0.84500766	0.17754944	0.067091867	0.15499237	0.82245058	0.087900504	375.00327	78.794106	29.774488	68.783577	364.99274	39.009087	0.10008628	0.14008097	22.68	10.857822	5.7956104	18.098368	8.5874777	4.5547423	5.5506897	63.109791	44.54821	10.74303	2	0	1	1	15	27.133842	0	0	5.6825762	320.10535	59.242462	0	-0.255	35.259266	16.337368	23.862217	110.63747	0	103.50616	0	88.215919	18.868406	31.862392	10.74024	50.848747	17.248516	21.135065	7.5713482	2.7567475	107.08433	120.72621	101.17825	69.559998	0.71679252	443.78683	541.98669	1.101	15.266758	-215.15091	-1667.1007	121.56395	-11.05754	11.05754	-3.9323001	105.70033	25.267479	12.549278	72.726395	0.021534443	-55.765194	1.3914231	7.1076555	0.81306356	-0.81415659	60.177116	15.296488	-215.77612	-1657.853	137.08965	-11.15096	11.15096	-4.1061902	2.6696026	12884.26	5.7588887	13.962252	-195.89198	-1632.3892	86.280746	-11.24683	11.24683	-4.3667898	694.10333	578.46814	115.63519	607.30762	86.795708	2011.3336	285.61893	462.83292	1725.7147	0.83340347	0.16659652	0.87495273	0.12504724	2.8977439	0.41149339	433.00333	0.99338716	0.05379479	5.3567619	1.4477874	1.2424315	391.07812
1	O=C(N(Cc1ccc(cc1)c1ccccc1c1[nH0][nH0][nH0][nH]1)C(C(=O)O)C(C)C)CCCC	116	15	0.46666667	0.875	8	3.6993654	9.7124567	3122	49	17	59	92.290352	1.5642432	27	14	0.22950819	17	61	2	14	0.22950819	42	0	18.562742	15.10193	10.797259	8.3396397	0	433.51199	32	0	24	0	0	0	5	3	0	0	34	23.087212	16.681435	15.417923	10.29446	-2	0.35236704	6.0874629	160	1.5884227	1.5926188	-3.5926189	0.1408364	0.15244415	92.348351	75.964272	0	0	12.949531	0	0	15.326932	162.98358	0	0	0	58.728004	27.133842	0.77816856	0.59306663	0.19275975	0.22183144	0.40693334	0.029071683	346.62314	264.17236	85.861847	98.811378	181.26215	12.949531	1.589	-3.592	1.589	-3.592	0.14096916	0.15256125	0.77816856	0.59306663	0.19275975	0.22183144	0.40693334	0.029071683	346.62314	264.17236	85.861847	98.811378	181.26215	12.949531	0.14096916	0.15256125	26.602076	13.185255	7.25	19.377632	9.498991	5.1824846	5.7521234	68.149414	35.69059	12.351348	1	6	0	0	21	85.861847	72.29493	0	0	300.16055	38.848595	0	2.7225001	59.346352	59.591084	51.706402	0	7.5963712	0	0	153.03012	56.605217	118.41763	11.7932	90.407776	69.531296	4.4107962	7.1675434	11.884645	216.19026	6.7227917	99.978043	99.110001	0.73264003	445.43451	591.7121	4.9070001	17.107975	-235.90186	-1999.5516	-30.447439	-3.04971	3.04971	5.0152001	80.229034	8.7429857	0.90188003	55.684715	0.13015546	-124.80259	0.64227968	10.473879	1.3061854	4.555017	54.782833	17.076208	-236.50034	-1984.0682	-65.055992	-3.14394	3.14394	4.77738	4.4436846	9534.7773	4.6898041	17.75115	-214.77083	-1960.5171	-70.40786	-3.20421	3.20421	4.82586	708.82593	384.88962	323.93631	532.73651	176.08942	611.5896	1163.5792	60.953297	551.98969	0.54299593	0.45700404	0.75157595	0.24842405	0.86282057	1.6415585	472.98447	1.0174099	0.14437209	4.1821089	2.0180912	1.5890478	426.09375
1	OC1CCCc2[nH0]c3ccccc3c(N)c21	245	7	0.42857143	0.75	4	2.5904255	7.7323394	385	28	10	30	43.798031	1.4599345	14	2	0.0625	11	32	0	2	0.0625	21	0	8.9798489	7.5080719	5.6219149	4.6278272	0	214.26799	16	0	13	0	0	0	2	1	0	0	18	11.120955	8.4138489	7.7708569	5.7996597	0	0.58587331	5.1699252	88	1.8098277	1.2241979	-1.2241979	0.17173082	0.31618419	43.408497	32.931412	17.238026	0	10.324173	0	0	38.358845	36.764713	0	0	0	5.6825762	14.418659	0.84720594	0.47821158	0.10094687	0.15279406	0.52178842	0.051847205	168.70149	95.224792	20.101236	30.425409	103.90211	10.324173	1.223	-1.224	1.223	-1.224	0.17170891	0.31617647	0.84720594	0.47821158	0.10094687	0.15279406	0.52178842	0.051847205	168.70149	95.224792	20.101236	30.425409	103.90211	10.324173	0.17170891	0.31617647	11.111111	4.3491125	1.8612126	8.4428749	3.2387052	1.3650938	1.7089989	35.217102	15.964898	6.2873564	2	0	0	2	10	5.6825762	0	0	17.742489	123.53506	20.098654	13.566921	2.2821701	58.282413	16.78553	0	0	5.9423227	18.868406	0	75.289841	44.20546	2.7567475	6.41642	0	42.170757	0	12.410972	7.4738488	160.07513	0	0	59.139999	0.71703315	199.12689	298.82581	1.7819999	3.3087823	-112.39016	-697.70117	-8.45329	-8.2219601	8.2219601	-0.13856	58.08913	8.7058287	0.13062713	39.636917	0.084889054	-0.53930277	0.23095341	4.6464939	2.1318431	4.7840466	39.50629	3.2168658	-112.59957	-693.56989	-1.60063	-8.3447399	8.3447399	-0.29611	0.29087734	1726.9131	2.8389425	3.6068027	-102.95184	-683.02472	-4.5406199	-8.0169897	8.0169897	-0.29363999	412.71906	293.11041	119.60865	359.43631	53.282757	358.47403	146.40099	173.50177	212.07304	0.71019351	0.28980646	0.87089825	0.12910177	0.86856669	0.3547231	229.18576	1.0037441	0.033167027	2.8167753	1.7281349	0.51298594	213.46875
1	O=C1NC(=O)C(C=C)(C(=O)N1)C(C)CCC	90	8	0.5	1	4	2.6073875	7.7428861	398	29	0	32	51.191364	1.5997301	16	6	0.1875	0	32	4	7	0.21875	28	0	9.5007658	7.276021	5.2906761	3.678304	0	224.25999	16	0	11	0	0	0	2	3	0	0	16	12.344935	7.9307213	7.4844351	4.119391	0	0.54356444	5	78	2.9178839	1.7602986	-1.7602986	0.18691193	0.15762809	46.919247	12.796158	0	17.238026	25.899061	0	17.440542	8.701313	58.451572	22.301268	0	13.566921	27.407623	0	0.66371423	0.52021295	0.16342638	0.33628577	0.47978702	0.17285939	166.40758	130.4287	40.974545	84.314148	120.29304	43.339603	1.7589999	-1.76	1.7589999	-1.76	0.18703809	0.15738636	0.66371423	0.52021295	0.16342638	0.33628577	0.47978702	0.17285939	166.40758	130.4287	40.974545	84.314148	120.29304	43.339603	0.18703809	0.15738636	14.0625	5.5576558	2.4882812	10.322754	3.9874763	1.7547607	2.5726085	34.634689	21.685312	5.9800558	3	0	0	2	8	40.700764	0	0	11.365152	137.85938	43.339603	0	0.96100003	36.0215	15.347524	47.724434	0	4.4107962	0	0	17.643185	37.736813	122.61504	5.8383398	71.586647	0	40.432297	0	0	55.379993	15.347524	98.752823	75.269997	0.75020915	250.72173	298.92996	1.834	1.6311239	-130.27179	-801.94733	-103.61423	-10.66221	10.66221	-0.2111	30.154678	11.134713	-10.126654	11.824556	0.25161138	-5.3654027	0.34216776	5.5970931	1.4723434	1.0045371	21.95121	1.9626089	-130.70087	-792.95691	-93.574654	-10.6064	10.6064	-0.12879001	0.25372714	1747.2272	2.7912502	1.7512295	-119.52364	-783.10052	-117.6751	-10.68467	10.68467	-0.33434999	429.14609	263.35361	165.79247	313.2749	115.87118	463.23901	291.79474	97.561157	171.44427	0.61366892	0.38633105	0.72999597	0.27000403	1.0794437	0.67994267	250.50522	1.0183511	0.32810223	2.3730938	1.4650153	1.3593131	220.21875
1	O=C1Oc2ccccc2C(O)=C1C(CC(=O)C)c1ccccc1	161	10	0.5	1	5	3.0480061	8.7969408	1092	38	12	39	53.420063	1.3697453	16	6	0.14634146	12	41	3	6	0.14634146	26	0	12.652568	10.98061	7.3672891	6.3271856	1	308.33298	23	0	19	0	0	0	0	4	0	0	25	16.396976	12.68987	11.075387	8.5268402	0	0.45137304	5.643856	120	1.7864406	1.7350788	-1.7350788	0.1716744	0.20672153	36.502171	57.514053	8.458519	0	10.324173	14.708499	0	45.466026	85.784325	0	0	0	29.637598	7.7675405	0.78917748	0.56946868	0.1262992	0.21082252	0.43053135	0.08452332	233.7251	168.65549	37.40514	62.437809	127.50742	25.032671	1.737	-1.734	1.737	-1.734	0.17156017	0.20703575	0.78917748	0.56946868	0.1262992	0.21082252	0.43053135	0.08452332	233.7251	168.65549	37.40514	62.437809	127.50742	25.032671	0.17156017	0.20703575	17.811199	7.9200001	3.9837031	12.623818	5.5178261	2.7393954	3.0285232	47.316689	21.323313	8.7128038	3	0	0	1	15	27.133842	0	0	0	196.32756	42.587814	13.566921	3.6375999	10.999887	13.433075	47.724434	25.385227	6.37115	3.185575	4.4107962	164.03209	18.868406	38.569443	8.6106796	47.724434	10.999887	25.385227	19.210949	5.2434282	177.65706	13.433075	33.326015	63.599998	0.74013263	296.1629	416.59152	3.431	6.1059523	-170.5648	-1205.6029	-87.850418	-9.2452297	9.2452297	-0.92111999	68.883125	17.030556	-2.5345101	45.515125	0.046449635	-4.5433521	0.42433584	5.4506273	0.19219384	0.41603339	48.049637	5.8096795	-170.96756	-1193.3115	-88.836212	-9.1750097	9.1750097	-0.99331999	0.93838793	3558.092	3.3970237	6.0279613	-159.21004	-1184.7908	-98.989021	-9.2680502	9.2680502	-0.94651997	532.03436	300.92856	231.1058	443.49374	88.540604	522.71289	400.73746	69.822754	121.97544	0.56561863	0.43438134	0.83358103	0.16641895	0.98247957	0.75321728	327.45996	1.041116	0.21068196	2.9381311	2.1354957	1.3486053	296.15625
1	OC(COc1cccc(C)c1C)CNC(C)(C)C	57	10	0.5	1	5	3.2300932	8.0079422	702	22	6	44	57.4002	1.3045499	26	12	0.27272728	6	44	0	12	0.27272728	38	0	12.156426	10.723615	6.5084352	5.0605135	0	252.37799	18	0	15	0	0	0	1	2	0	0	18	13.759149	11.344935	8.2935123	5.9543605	1	0.50325835	5.1699252	86	2.2355106	2.3851526	-1.3851527	0.14554662	0.27712381	63.980789	57.532902	18.097254	0	10.324173	0	17.238026	110.41037	24.509808	0	0	0	0	10.271297	0.87888032	0.4648141	0.032882392	0.12111966	0.53518593	0.088237263	274.53113	145.19148	10.271297	37.833496	167.17314	27.562199	2.3829999	-1.386	2.3829999	-1.386	0.14561477	0.27705628	0.87888032	0.4648141	0.032882392	0.12111966	0.53518593	0.088237263	274.53113	145.19148	10.271297	37.833496	167.17314	27.562199	0.14561477	0.27705628	16.055555	6.9632001	6.1440001	13.982661	6.0117393	5.2704644	4.6700063	46.440617	30.339382	7.5164795	1	0	1	1	14	0	0	5.6825762	5.6825762	249.70131	10.962276	13.566921	1.40504	54.395866	0	6.4686494	39.365837	6.37115	0	0	52.929554	0	171.8735	7.3963199	0	54.395866	0	18.083227	0	52.929554	39.365837	166.63008	46.07	0.65031189	312.36462	388.08765	2.7	15.147864	-135.33556	-920.0744	50.60239	-11.21321	11.21321	-3.7606001	61.476318	10.134326	5.7013917	43.119747	0.021521164	-46.685356	0.77387673	4.371676	1.3721813	3.0551734	37.418354	15.701577	-135.79472	-911.81909	88.328857	-11.13145	11.13145	-4.08674	3.3866503	4304.5938	4.1299076	14.816949	-126.71514	-907.16974	57.393311	-11.32083	11.32083	-4.1500902	536.41852	382.00049	154.41806	493.63785	42.780708	910.30713	214.02344	227.58241	696.28369	0.71213138	0.28786862	0.9202475	0.079752482	1.6970091	0.39898592	326.73273	0.88626564	0.041425381	4.2776904	1.4317615	0.87064797	284.76562
1	[S+2]([O-])([O-])(NC(=O)c1ccc(Cc2c[nH0](C)c3ccc(NC(=O)OC4CCCC4)cc32)c(OC)c1)c1ccccc1C	138	21	0.47619048	0.90909094	11	4.1517677	10.403102	6548	66	21	73	118.01244	1.6166089	32	14	0.18181819	22	77	2	14	0.18181819	53	0	24.032398	18.963737	14.888865	9.6156969	0	574.67798	41	0	31	0	0	0	3	6	0	1	45	29.14769	21.241911	19.6402	12.367742	-1	0.30124658	6.4918532	220	1.1279956	2.6780624	-3.6780624	0.13640581	0.1938533	169.7923	79.55278	0	8.6190128	0	4.1846013	19.199511	127.10558	66.422241	8.0752068	0	13.566921	34.520279	16.207567	0.83978158	0.4858835	0.11748787	0.1602184	0.51411653	0.042730533	459.56711	265.8978	64.294769	87.678879	281.34821	23.384111	2.6789999	-3.678	2.6789999	-3.678	0.13624486	0.19385536	0.83978158	0.4858835	0.11748787	0.1602184	0.51411653	0.042730533	459.56711	265.8978	64.294769	87.678879	281.34821	23.384111	0.13624486	0.19385536	32.395061	14.4	7.9944634	25.258726	11.153893	6.1631222	6.8715396	86.909378	51.166622	15.798223	2	3	0	1	26	67.225571	40.091728	0	5.6825762	380.07907	69.119781	0	6.83919	10.999887	80.656952	24.10928	0	36.604515	55.803009	0	214.7683	75.473625	98.085594	15.7414	106.89601	12.898981	17.955732	24.454376	25.4846	287.98822	12.57542	108.24781	103.7	0.76457751	547.24597	751.62811	6.6589999	26.598936	-309.94647	-2727.1641	-159.77135	-6.3270502	6.3270502	1.76256	108.14914	29.246351	-8.0778704	72.962814	0.047646537	-68.915939	1.5389476	7.8414721	3.972877	-3.4880891	81.04068	26.89131	-311.97699	-2706.7563	-42.421181	-6.1394701	6.1394701	1.6078	4.7558031	24798.326	6.5689945	25.812099	-286.29907	-2676.8359	-191.67097	-5.55369	5.55369	1.67704	932.80225	627.82178	304.98044	821.37238	111.42986	1681.9346	1121.718	322.84137	560.21655	0.67304921	0.32695079	0.88054287	0.11945711	1.8030988	1.202525	590.09698	1.0683919	0.053080734	6.4681916	2.4864702	1.4902233	537.89062
1	OC(CN1CCN(CC1)CC(OC)c1ccccc1)C(OC)c1ccccc1	83	16	0.5	1	8	3.7711813	9.2879696	2385	41	12	62	85.389626	1.377252	34	12	0.1875	12	64	0	12	0.1875	52	0	17.011904	14.748194	10.215968	6.5485473	0	386.53598	28	0	23	0	0	0	2	3	0	0	30	19.769375	16.20046	13.70704	8.4494896	2	0.38983503	5.9068904	138	1.3999847	4.3997183	-2.399718	0.079272091	0.15969895	49.995316	132.22696	93.868736	0	10.324173	0	17.238026	4.4170794	122.54904	0	0	0	0	12.775052	0.90902627	0.31516224	0.028811941	0.09097375	0.68483776	0.062161811	403.05713	139.74117	12.775052	40.33725	303.65323	27.562199	4.3930001	-2.398	4.3930001	-2.398	0.079444572	0.15971643	0.90902627	0.31516224	0.028811941	0.09097375	0.68483776	0.062161811	403.05713	139.74117	12.775052	40.33725	303.65323	27.562199	0.079444572	0.15971643	22.68	12	6.7600002	19.013109	9.990571	5.6004124	6.7839932	67.756966	43.641037	11.392202	3	0	2	1	23	5.0075121	0	0	0	380.99149	0	13.566921	0.097099997	31.633854	0	28.468426	110.63747	6.37115	70.767738	0	176.43184	12.937299	0	10.97402	28.248404	25.385227	0	25.777098	0	176.43184	110.63747	70.767738	47.57	0.67565805	443.39438	572.0882	2.773	4.5352259	-206.91417	-1743.9349	290.41959	-14.2592	14.2592	-7.26615	133.50058	12.767459	37.160587	99.936119	0.0059119957	-154.14099	1.1386632	9.5164003	5.8443151	10.136025	62.775536	5.970458	-207.46524	-1718.3224	359.64023	-13.95769	13.95769	-7.6159101	1.3869557	9796.3936	5.0342889	4.6862288	-192.42365	-1719.4166	309.77945	-14.38262	14.38262	-7.6940498	711.71631	562.09943	149.61691	683.02875	28.687578	2469.3027	358.78134	412.48251	2110.5215	0.78978014	0.21021986	0.95969242	0.040307604	3.4695041	0.50410724	458.74985	0.947501	0.076932669	4.7243013	1.6569309	1.3103671	407.95312
1	Clc1ccc(cc1)C(=O)c1[nH0](C)c(cc1C)CC(=O)O	178	11	0.45454547	0.83333331	6	3.1624115	8.3463764	820	30	11	33	55.001041	1.6666983	13	6	0.17647059	11	34	2	6	0.17647059	21	0	11.89971	9.0938578	6.4295707	4.3558245	0	290.72598	20	0	15	1	0	0	1	3	0	0	21	14.861443	10.284093	9.3967543	5.8433366	-1	0.48464775	5.3923173	102	1.9737755	1.0918183	-2.0918183	0.19196819	0.26265836	94.199425	28.026482	0	0	8.458519	0	0	82.230736	29.581947	0	0	0	13.566921	27.133842	0.82641369	0.53854024	0.14371847	0.17358634	0.46145979	0.029867878	234.03859	152.51344	40.700764	49.159283	130.68443	8.458519	1.095	-2.092	1.095	-2.092	0.19178082	0.26242828	0.82641369	0.53854024	0.14371847	0.17358634	0.46145979	0.029867878	234.03859	152.51344	40.700764	49.159283	130.68443	8.458519	0.19178082	0.26242828	16.371881	6.8400002	3.8144045	12.601996	5.1867328	2.8608487	3.2681596	40.754311	19.485691	7.78297	1	2	0	0	12	40.700764	27.133842	0	0	196.67766	36.56612	0	1.89579	42.683342	9.0507116	23.862217	0	35.746861	18.868406	0	91.71653	0	105.37185	7.4366498	90.407776	1.8990928	0	11.884645	3.5006065	107.08433	7.151619	105.37185	62.130001	0.80006224	283.19788	363.37921	3.4790001	14.592593	-157.92139	-978.10126	-93.057259	-4.5964198	4.5964198	1.75375	45.117287	3.9702716	1.3950958	28.209852	0.089977279	-61.216766	0.79087669	3.1111023	0.93963689	8.9452047	26.814756	16.075182	-157.42879	-964.73016	-101.25593	-4.5166702	4.5166702	1.42641	3.9243274	3736.0125	3.5847776	15.361164	-144.78799	-956.87463	-120.59225	-4.5959501	4.5959501	1.66746	492.58075	248.41293	244.16782	406.74591	85.834846	272.01215	510.79907	4.2451067	238.78693	0.50430906	0.49569094	0.82574463	0.17425539	0.55221838	1.0369855	298.66223	1.0973381	0.16339763	2.743814	1.858693	1.1091174	264.9375
1	s1c2ccc(cc2[nH0]c1CN1N=C(CC(=O)O)c2ccccc2C1=O)C(F)(F)F	197	13	0.46153846	0.85714287	7	3.5710678	9.4201412	2301	48	15	40	79.848091	1.9962022	11	5	0.11627907	16	43	3	5	0.11627907	24	0	15.38069	10.455666	9.1907635	5.3760443	0	418.375	29	0	19	0	3	0	3	3	0	1	32	20.758783	12.060114	13.719365	7.2962432	-1	0.38828552	6	160	1.3869077	1.9288018	-2.9288018	0.2164479	0.18759607	45.033276	67.188438	0	19.760618	0	12.949531	9.0455017	28.694408	61.274521	0	45.146946	0	19.249496	27.133842	0.79617542	0.54101902	0.13826104	0.20382458	0.45898098	0.065563545	267.09821	181.49921	46.383339	68.378372	153.97737	21.995033	1.9299999	-2.9289999	1.9299999	-2.9289999	0.21606217	0.18743598	0.79617542	0.54101902	0.13826104	0.20382458	0.45898098	0.065563545	267.09821	181.49921	46.383339	68.378372	153.97737	21.995033	0.21606217	0.18743598	22.203125	8.859375	4.9240375	16.620483	6.5582786	3.6151905	3.7586813	51.051723	24.088278	10.105167	3	2	0	0	18	55.804379	27.133842	0	0	222.10971	49.732746	0	3.3931	42.683342	29.266861	23.862217	0	34.348515	16.663008	7.7595162	126.39222	18.868406	94.597603	9.7420502	90.407776	81.330666	7.7595162	10.486299	2.8899276	160.81027	9.4795389	31.277687	85.690002	0.90685433	335.47659	461.3475	4.4877601	20.516327	-252.21355	-1665.3894	-179.30927	-4.9528499	4.9528499	0.88423997	63.533905	13.041266	-1.8881366	43.818035	0.049893513	-61.103935	0.67869604	4.0697141	0.62398982	1.8763007	45.706173	21.140568	-253.23732	-1660.6545	-196.18498	-4.7401099	4.7401099	0.54790998	5.5283594	9207.2598	4.6911826	21.994804	-229.65782	-1617.3536	-197.5174	-4.8797102	4.8797102	0.58056998	609.02142	289.76434	319.25708	496.06943	112.95197	559.24518	935.10394	29.492725	375.85876	0.47578678	0.52421319	0.81453532	0.18546468	0.9182685	1.5354205	364.27014	1.2537341	0.092870899	4.1564078	1.8359301	1.2666539	333.70312
1	Clc1ccc2oc(N)[nH0]c2c1	184	6	0.5	1	3	2.279321	6.6090889	143	13	9	16	30.738874	1.9211797	5	1	0.05882353	10	17	0	1	0.05882353	7	0	6.2987566	3.7320509	3.4491177	1.7380339	0	168.58299	11	0	7	1	0	0	2	1	0	0	12	7.8449349	4.4307213	5.2540202	2.4663265	0	0.71860999	4.5849624	58	2.0075824	1.0342299	-1.0342299	0.2620995	0.41295445	4.5197463	12.796158	23.937576	8.458519	0	17.440542	0	36.764713	29.581947	0	5.6825762	0	6.6511192	2.503756	0.82070905	0.54729635	0.061716881	0.17929094	0.45270365	0.11757406	121.74123	81.184113	9.1548758	26.595419	67.152542	17.440542	1.033	-1.034	1.033	-1.034	0.26234269	0.41295937	0.82070905	0.54729635	0.061716881	0.17929094	0.45270365	0.11757406	121.74123	81.184113	9.1548758	26.595419	67.152542	17.440542	0.26234269	0.41295937	7.6388888	2.8027682	1.4512472	6.0064645	2.1449549	1.0839298	1.1712359	20.835964	8.4620352	4.2645683	1	0	0	1	5	5.6825762	0	0	17.742489	81.527176	35.102367	0	2.0897	32.897186	16.78553	0	0	0	9.5073462	0	63.410507	0	43.739811	4.37714	9.5073462	16.78553	0	0	15.07212	85.826744	0	39.148643	52.049999	0.88660872	148.33665	190.14363	1.675	3.4497278	-89.826431	-388.60657	26.834181	-8.7999096	8.7999096	-0.19864	11.136779	2.896606	-5.8639631	7.221427	0	-3.7105763	-0.25514057	1.2738867	0.17189179	-3.46389990E-14	13.08539	3.9102135	-89.15741	-388.01266	-1.38932	-8.87111	8.87111	-0.38113001	0.15037569	1122.1959	2.5800462	3.4834106	-79.793541	-375.24612	10.66913	-8.6547298	8.6547298	-0.21457	337.6048	168.51172	169.09308	294.4519	43.152882	174.0726	174.84225	0.58136845	0.7696467	0.49913898	0.50086105	0.87217933	0.1278207	0.51561058	0.51789027	164.45081	1.135239	0	2.3866394	1.287968	0	148.5
1	O=C1N(C)c2[nH0]c[nH0](CC(=O)O)c2C(=O)N1C	271	8	0.5	1	4	2.7426751	7.902792	473	29	5	26	49.152782	1.8904916	9	4	0.14814815	5	27	3	4	0.14814815	19	0	9.2063046	5.7844572	4.7387433	0.85355341	0	237.19499	17	0	9	0	0	0	4	4	0	0	18	12.740123	6.3009648	7.930428	1.0749149	-1	0.54234898	5.1699252	90	2.1603711	1.6858391	-2.6858389	0.19756815	0.20402208	72.069695	57.668522	4.2653861	17.890114	0	12.949531	17.440542	0	0	0	0	19.249496	13.566921	27.133842	0.62705356	0.24748899	0.24748899	0.37294647	0.75251102	0.12545748	151.89372	59.95026	59.95026	90.340332	182.2838	30.390074	1.686	-2.6860001	1.686	-2.6860001	0.1975089	0.20402084	0.62705356	0.24748899	0.24748899	0.37294647	0.75251102	0.12545748	151.89372	59.95026	59.95026	90.340332	182.2838	30.390074	0.1975089	0.20402084	13.432098	4.9382715	2.2907231	9.1312304	3.2675254	1.4831513	1.7550899	29.449137	20.930862	5.5157557	3	2	0	0	4	59.95026	27.133842	0	0	112.88895	62.988686	0	-1.4588	45.807655	33.361683	23.862217	0	26.618963	65.794373	0	16.78553	0	44.629715	5.3331499	114.26999	21.808937	3.1243138	2.7567475	2.3279202	35.225109	11.552748	65.794373	98.57	0.87560874	242.23405	270.89154	-0.97799999	13.385013	-146.82083	-820.07123	-112.53261	-5.1860299	5.1860299	2.6582301	25.767443	8.3309336	-3.5910997	20.104322	0.025102386	-63.108101	0.062045936	2.0847206	0.53975862	-4.8396826	23.695423	13.767236	-147.2877	-816.53113	-142.6133	-5.0506301	5.0506301	2.57708	4.0147457	2084.772	2.9646711	13.454107	-131.43704	-794.27533	-173.10101	-5.2764401	5.2764401	2.5019701	407.08081	281.14755	125.93326	255.87001	151.2108	474.01477	338.25671	155.21429	135.75804	0.69064307	0.3093569	0.62854844	0.37145156	1.1644243	0.83093262	227.72255	1.2091182	0.052989431	2.573312	1.8311186	0.59236181	196.17188
1	[S+2]([O-])([O-])(NC(=O)NC1CCCCC1)c1ccc(cc1)C(=O)C	188	13	0.46153846	0.85714287	7	3.4538388	8.5953512	1176	31	6	41	70.34565	1.7157476	19	7	0.16666667	6	42	2	7	0.16666667	34	0	13.227237	9.4222851	8.7184887	5.3878636	0	323.39301	22	0	15	0	0	0	2	4	0	1	23	16.164927	10.250712	10.381847	6.3601732	-1	0.4530769	5.523562	110	1.7744197	1.2973245	-2.2973247	0.22266446	0.27057365	86.433754	27.167152	0	8.458519	0	4.1846013	0	69.317039	54.727734	0	32.016521	0	13.566921	13.703812	0.8983922	0.5922035	0.088090576	0.10160778	0.40779647	0.013517199	278.12073	183.33203	27.270733	31.455334	126.24403	4.1846013	1.299	-2.2950001	1.299	-2.2950001	0.22247884	0.27102396	0.8983922	0.5922035	0.088090576	0.10160778	0.40779647	0.013517199	278.12073	183.33203	27.270733	31.455334	126.24403	4.1846013	0.22247884	0.27102396	18.340265	8.203125	5.5514975	15.368888	6.8126721	4.5805697	4.7592363	47.377068	31.142933	8.4657907	2	3	0	1	13	67.225571	40.091728	0	5.6825762	184.77759	36.004669	0	2.9939001	18.01075	58.689255	10.622711	0	27.047791	1.5507339	0	86.977737	94.342026	57.188232	8.2396002	95.896118	0	35.96648	7.1675434	0	164.91476	10.517568	39.966759	80.309998	0.7994175	309.57605	404.5358	2.2309999	8.8983974	-176.6837	-1184.3862	-175.48006	-6.3741298	6.3741298	2.3058801	27.485447	14.09306	-10.14766	23.592638	0.01557722	-63.533691	0.68123871	3.0136716	1.7709409	-13.910738	33.740295	9.9479418	-178.46541	-1173.4261	-39.029129	-6.1831899	6.1831899	1.99007	3.0944908	5106.2832	3.9736276	9.1767702	-162.9745	-1152.1522	-190.47495	-5.4437699	5.4437699	2.0941899	563.44592	340.11401	223.33189	517.79065	45.65522	441.80811	512.54669	116.78211	70.738609	0.60363203	0.39636794	0.91897142	0.081028581	0.78411806	0.90966445	334.91403	1.1029657	0.092877723	4.0188069	1.6774919	1.2247654	293.20312
1	O=C1NC(=O)C(CC)(CCC(C)C)C(=O)N1	156	8	0.5	1	4	2.7250171	7.7256527	418	26	0	34	53.106453	1.5619545	18	7	0.20588236	0	34	3	7	0.20588236	31	0	9.9234152	7.6986704	5.5895348	3.9771624	0	226.276	16	0	11	0	0	0	2	3	0	0	16	12.344935	7.9307213	7.4195566	4.0545125	0	0.54356444	5	78	2.7542472	1.6934904	-1.6934904	0.19427644	0.16400579	68.246178	0	0	17.238026	25.899061	0	17.440542	26.103939	56.243034	0	0	13.566921	27.407623	0	0.66561288	0.48908904	0.16250369	0.33438712	0.51091093	0.17188343	167.83118	123.32152	40.974545	84.314148	128.82381	43.339603	1.693	-1.696	1.693	-1.696	0.19432959	0.1639151	0.66561288	0.48908904	0.16250369	0.33438712	0.51091093	0.17188343	167.83118	123.32152	40.974545	84.314148	128.82381	43.339603	0.19432959	0.1639151	14.0625	5.5576558	3.0297265	10.916496	4.2351041	2.276736	2.8895311	35.968273	23.871725	6.0206399	3	0	0	2	8	40.700764	0	0	11.365152	137.85938	43.339603	0	1.1849999	36.0215	15.347524	47.724434	0	4.4107962	0	0	0	56.605217	123.84026	5.8477402	71.586647	0	40.432297	0	0	56.605217	15.347524	99.978043	75.269997	0.74229819	252.14532	304.83167	2.1270001	1.4227853	-131.52631	-824.43109	-141.18851	-11.34904	11.34904	-0.14859	24.158701	9.1617718	-11.615521	6.9713888	0.00002362819	-4.3034039	0.36778376	2.9661758	0.53264838	4.691556	18.58691	1.689939	-131.99875	-815.16382	-131.04962	-11.43171	11.43171	-0.11651	0.18958065	1823.3237	2.8386552	1.496998	-120.92146	-805.96564	-154.24649	-10.67829	10.67829	-0.28525001	439.28625	282.61243	156.67381	328.26996	111.01629	478.46286	265.71878	125.93864	212.74409	0.64334464	0.35665539	0.7472803	0.2527197	1.0891824	0.60488755	258.04141	1.0235838	0.16783406	2.6347847	1.5151744	1.079407	221.0625
1	O=C1N(C=CC=C1)c1cccc(N)c1	182.5	7	0.42857143	0.75	4	2.624548	7.3185849	294	19	6	24	36.766071	1.5319196	10	2	0.079999998	6	25	3	2	0.079999998	16	0	7.5516143	6.1188021	4.3082542	3.1100423	0	186.21399	14	0	11	0	0	0	2	1	0	0	15	9.9662552	7.388905	6.7708569	4.5412416	0	0.61744827	4.9068904	70	1.9319167	1.1139616	-1.1139616	0.22954656	0.27128521	35.700371	40.822639	17.238026	0	0	12.949531	0	49.019615	24.509808	0	0	0	13.566921	6.6511192	0.83454108	0.4676663	0.10085922	0.16545893	0.53233373	0.064599715	167.29047	93.747467	20.21804	33.167572	106.71056	12.949531	1.113	-1.113	1.113	-1.113	0.23000899	0.27133873	0.83454108	0.4676663	0.10085922	0.16545893	0.53233373	0.064599715	167.29047	93.747467	20.21804	33.167572	106.71056	12.949531	0.23000899	0.27133873	10.515555	4.6799998	2.5344	6.8549366	2.9381301	1.545514	1.4386212	29.02993	13.21007	5.4648237	1	0	0	1	8	13.566921	0	0	17.742489	130.95897	26.348633	0	1.6853	36.0215	5.2587838	23.862217	0	0	0	0	140.71664	0	5.513495	5.6620402	23.862217	0	3.1243138	0	5.513495	173.61383	5.2587838	0	46.330002	0.71878034	200.45802	259.06943	1.149	4.5780158	-98.827042	-536.45758	30.71452	-8.3426399	8.3426399	-0.30693999	59.960484	7.8148894	-1.5475	32.771896	0.042989861	-2.9494376	0.84665722	4.2353721	0.11011492	14.248678	34.319397	4.1727905	-98.998436	-535.83087	25.289419	-8.4821701	8.4821701	-0.11379	0.47621524	1452.599	2.7929728	4.5212984	-89.954414	-521.60596	21.19338	-8.2433395	8.2433395	-0.46329001	391.27966	252.12172	139.15793	343.23987	48.039783	280.61148	154.88277	112.9638	125.72871	0.64435172	0.35564825	0.87722391	0.12277608	0.7171635	0.3958365	209.31281	1.0217503	0.020631198	2.8184752	1.5680566	0.4048335	182.25
1	N#CC(NC(C)Cc1ccccc1)c1ccccc1	85	11	0.45454547	0.83333331	6	3.2327912	8.184535	778	24	12	38	47.223755	1.2427304	19	7	0.17948718	12	39	0	7	0.17948718	26	1	11.159874	10.13531	6.6281428	5.7378693	0	251.353	19	0	17	0	0	0	2	0	0	0	20	13.501789	11.794683	9.2920246	7.7684216	1	0.5023343	5.321928	90	1.7337191	2.1615436	-1.1615435	0.16108976	0.2829721	32.236782	50.065208	24.564892	0	3.1459606	0	17.238026	20.956217	122.54904	0	17.742489	0	0	0	0.92934459	0.55892032	0	0.070655406	0.44107965	0.070655406	268.11462	161.24774	0	20.383986	127.25087	20.383986	2.1630001	-1.161	2.1630001	-1.161	0.16088766	0.2833764	0.92934459	0.55892032	0	0.070655406	0.44107965	0.070655406	268.11462	161.24774	0	20.383986	127.25087	20.383986	0.16088766	0.2833764	15.39	8.3232002	5.1199999	10.800196	5.7149978	3.4559004	3.2485838	44.789066	21.430933	8.0309782	1	0	1	0	17	17.742489	0	5.6825762	5.6825762	241.41757	0	0	2.5413539	18.01075	0	3.9819686	47.661102	6.37115	18.868406	0	176.43184	3.9819686	33.326015	7.6440401	0	49.070107	0	30.936834	0	195.30025	0	33.326015	40.400002	0.64921898	288.49863	387.16211	3.6340001	2.7345586	-123.33123	-833.46588	226.61497	-12.411	12.411	-4.3301101	59.051117	3.2481263	12.607962	49.268013	0.010269012	-56.060986	0.2083814	4.9615936	0.38948372	1.3547333	36.660049	2.8851304	-123.4883	-828.56598	250.22684	-12.17306	12.17306	-4.4804001	0.53579587	3857.9319	3.9177368	2.88941	-113.74799	-816.22552	233.72884	-12.50682	12.50682	-4.7583799	524.42004	305.37665	219.0434	508.44095	15.979079	660.52966	254.30937	86.333244	406.22028	0.58231306	0.41768694	0.96952999	0.030470002	1.2595432	0.48493451	312.27765	0.90409666	0.080852218	3.6287727	1.4980345	1.0318242	278.01562
1	O=C1N2N(c3cc(C)ccc3N=C2N(C)C)C(=O)C1CCC	228	9	0.44444445	0.80000001	5	2.9092741	8.6741362	916	41	6	42	66.038773	1.5723517	20	7	0.15909091	6	44	3	7	0.15909091	35	0	13.328965	10.723615	7.4986625	4.4307394	1	300.362	22	0	16	0	0	0	4	2	0	0	24	16.016144	11.576985	10.451596	5.3256984	0	0.46637034	5.5849624	120	1.9166899	1.8473104	-1.8473104	0.14153336	0.18747541	118.98894	26.195261	0	0	15.681574	25.899061	0	54.167339	39.703896	0	0	5.6825762	27.133842	0	0.76265287	0.40416861	0.10469344	0.23734714	0.59583139	0.13265371	239.05544	126.68765	32.816418	74.397057	186.76483	41.580635	1.847	-1.847	1.847	-1.847	0.14131023	0.18733081	0.76265287	0.40416861	0.10469344	0.23734714	0.59583139	0.13265371	239.05544	126.68765	32.816418	74.397057	186.76483	41.580635	0.14131023	0.18733081	16.84375	6.4814816	2.8106508	12.168571	4.6037488	1.9719181	2.5464113	47.499859	29.72014	8.3008194	3	0	0	0	11	32.816418	0	0	0	210.07538	54.97974	0	2.06422	3.0017917	18.542765	47.724434	0	7.5963712	82.579903	0	52.929554	37.736813	72.165527	8.4691	47.724434	22.911634	7.4125876	3.185575	5.513495	90.666367	12.41666	132.44641	56.220001	0.7324549	313.45248	410.07574	2.2720001	0.88805234	-164.33701	-1194.8147	37.330971	-8.2991104	8.2991104	-0.47185001	64.967873	16.811903	-1.3854069	37.159065	0.25354442	-1.0875411	-0.17074244	3.9332004	0.33894792	6.9808989	38.544472	0.99625552	-164.82603	-1188.4988	-7.6747999	-8.5714502	8.5714502	-0.61018997	0.1525562	3594.8767	3.4595492	0.29048407	-149.162	-1164.3909	-22.219231	-8.5555696	8.5555696	-0.63393003	548.0423	402.99146	145.05084	486.00189	62.040398	744.3252	267.90891	257.94061	476.41629	0.73532909	0.26467091	0.88679636	0.11320367	1.3581529	0.48884714	327.64609	1.0214766	0.063211903	3.2403901	2.5298593	0.8146981	294.04688
1	Fc1ccc(cc1)C[nH0]1c2ccccc2[nH0]c1NC1CCN(CC1)CCc1ccc(OC)cc1	149.10001	20	0.5	1	10	4.0226603	9.847908	4090	51	21	66	96.324074	1.4594556	32	9	0.12857144	22	70	0	9	0.12857144	48	0	19.635941	16.955301	12.105033	8.4936876	0	459.58899	34	0	28	0	1	0	4	1	0	0	38	23.329851	19.053831	16.674168	11.048809	1	0.34983629	6.2479277	180	1.0681174	3.2661936	-2.2661936	0.10667333	0.15352271	84.105263	172.7308	17.639858	15.681574	0	0	8.6190128	77.946503	73.529427	0	0	17.591211	0.13689101	2.503756	0.93867832	0.36495966	0.043002199	0.061321646	0.63504034	0.018319448	441.63342	171.70778	20.231859	28.850872	298.77649	8.6190128	3.27	-2.2639999	3.27	-2.2639999	0.10642202	0.15371025	0.93867832	0.36495966	0.043002199	0.061321646	0.63504034	0.018319448	441.63342	171.70778	20.231859	28.850872	298.77649	8.6190128	0.10642202	0.15371025	25.641273	12.497042	6.8650517	19.247219	9.2936125	5.0718923	5.2610645	76.376373	43.381622	13.529165	1	0	1	1	25	5.6825762	0	0	5.6825762	386.03	40.042953	0	4.4718699	14.124202	36.695374	3.9819686	55.318733	6.37115	54.252274	0	225.1275	37.736813	40.542213	13.49934	3.1243138	44.644623	0	15.596547	33.319134	286.763	55.318733	35.383869	43.52	0.70214486	470.48428	654.55011	5.9949999	9.5851908	-245.02242	-2074.438	183.90329	-10.60043	10.60043	-3.62708	96.884468	14.216515	14.140322	80.023872	0.052235633	-48.834675	0.85622436	6.6898437	0.78088492	-4.9542227	65.883545	9.4784994	-245.20457	-2062.77	185.87112	-10.61909	10.61909	-3.8882699	1.6954993	15721.576	5.8487525	9.024456	-224.88983	-2037.1759	156.66589	-10.80187	10.80187	-4.0676298	794.33246	558.92584	235.40657	732.80823	61.524235	1827.6876	532.96045	323.51929	1294.7271	0.70364225	0.29635775	0.92254597	0.077454016	2.3009102	0.67095393	508.60971	0.99397457	0.055732295	5.4032865	2.0523729	1.275591	462.375
1	Oc1ccc(cc1)C(O)CNCCCC	123.5	11	0.45454547	0.83333331	6	3.1710322	7.455318	440	17	6	35	48.066795	1.3733369	20	9	0.25714287	6	35	0	9	0.25714287	29	0	9.1869564	7.7151785	5.5236998	4.2253976	0	210.297	15	0	12	0	0	0	1	2	0	0	15	11.096012	8.3889055	7.236382	5.0816817	1	0.56650949	4.9068904	66	2.0906198	2.390907	-1.3909069	0.14502379	0.27430156	29.857702	60.039318	18.097254	0	20.648346	0	17.238026	35.419662	51.958797	0	0	0	0	15.535081	0.78527856	0.41364929	0.062441494	0.21472147	0.58635068	0.15227997	195.37273	102.91354	15.535081	53.421452	145.88065	37.886372	2.391	-1.3940001	2.391	-1.3940001	0.14512756	0.27403155	0.78527856	0.41364929	0.062441494	0.21472147	0.58635068	0.15227997	195.37273	102.91354	15.535081	53.421452	145.88065	37.886372	0.14512756	0.27403155	13.066667	7.3024693	5.04	11.045362	6.0929675	4.1606116	4.4866023	37.159859	21.86414	6.2008829	2	0	1	2	11	0	0	5.6825762	5.6825762	175.52548	8.458519	27.133842	0.88459998	68.781204	0	0	36.879158	3.185575	0	0	70.572739	44.20546	38.569443	5.9745002	0	68.781204	0	14.897653	0	108.30955	36.879158	33.326015	57.07	0.67260402	248.79419	312.66092	2.2030001	6.9397836	-115.10285	-674.65808	49.808868	-12.05779	12.05779	-3.69574	38.242058	3.3090677	9.7620611	35.228291	0.0048772437	-55.288727	0.16773611	2.54739	1.1205996	-3.0153034	25.466228	7.3477755	-115.49431	-670.15985	74.804329	-11.78683	11.78683	-3.8911099	2.1130009	3233.835	3.9214113	6.7260666	-107.28132	-663.5293	62.908249	-12.07835	12.07835	-4.1619902	480.37018	353.77121	126.59897	376.26291	104.10727	845.86694	176.47896	227.17224	669.388	0.73645538	0.26354459	0.78327698	0.21672301	1.7608649	0.36738119	271.58542	0.94409424	0.05118097	3.9555862	1.0717109	0.89488065	222.75
1	O=C1NC(=O)C(CC1)(c1ccccc1)C1CCN(CC1)Cc1ccccc1	156	13	0.46153846	0.85714287	7	3.4744637	9.2126312	1862	46	12	54	74.340034	1.3766674	27	4	0.070175439	12	57	2	4	0.070175439	43	0	15.617097	13.8006	9.9561071	7.9871993	0	363.48099	27	0	23	0	0	0	2	2	0	0	30	18.692024	15.407567	13.181507	9.9855652	1	0.41024774	5.9068904	144	1.4056678	2.8355093	-1.8355093	0.1229676	0.18159156	66.700951	94.630829	13.192325	8.6190128	25.899061	0	8.6190128	10.909853	122.54904	0	0	0	27.270733	0	0.8367064	0.42477149	0.072070278	0.16329363	0.57522851	0.091223344	316.60202	160.72963	27.270733	61.788807	217.66119	34.518074	2.835	-1.835	2.835	-1.835	0.12310406	0.18147139	0.8367064	0.42477149	0.072070278	0.16329363	0.57522851	0.091223344	316.60202	160.72963	27.270733	61.788807	217.66119	34.518074	0.12310406	0.18147139	20.280001	9.212018	4.4518433	15.357594	6.8960867	3.3041525	3.9224925	62.287411	33.41259	10.803803	2	0	1	1	21	27.133842	0	0	5.6825762	288.84305	25.899061	0	2.1224999	21.135065	10.517568	47.724434	36.879158	10.781946	0	0	176.43184	75.473625	18.439579	10.42754	50.848747	0	22.421547	6.37115	0	270.34503	47.396725	0	50.610001	0.69207501	378.39081	525.20465	4.1560001	11.824424	-189.27219	-1585.8068	119.06293	-12.12512	12.12512	-3.8450999	98.739349	13.55127	13.845453	71.872902	0.40992057	-53.490562	1.2795367	10.702699	1.6363205	0.92302442	58.027447	12.480947	-189.63058	-1568.2675	167.71344	-11.92283	11.92283	-4.0803399	2.6935596	6311.6699	4.1670747	12.074026	-175.47554	-1559.996	125.79151	-12.2227	12.2227	-4.2251301	618.36536	409.09573	209.26964	537.50006	80.865311	1159.7864	384.00977	199.82611	775.77667	0.66157609	0.33842391	0.86922729	0.13077271	1.8755682	0.62100786	392.64041	0.97464317	0.15961668	3.4861941	2.0136039	1.3928062	372.9375
1	O=C(Nc1ccc(OCC)cc1)CC(O)C	160	11	0.45454547	0.83333331	6	3.2106643	7.6496177	517	18	6	33	49.203701	1.4910213	17	9	0.27272728	6	33	1	9	0.27272728	26	0	9.5646753	7.8009648	5.3227482	3.867626	0	223.27199	16	0	12	0	0	0	1	3	0	0	16	11.966255	8.552042	7.6133924	4.7339468	0	0.54356444	5	72	2.1722569	1.5461705	-1.5461705	0.14725818	0.25325617	40.822639	66.873756	0	8.6190128	23.273705	0	0	86.514969	0	0	0	0	13.566921	10.408187	0.8110646	0.44182035	0.095870063	0.1889354	0.55817962	0.093065336	202.83038	110.49008	23.975109	47.248814	139.58911	23.273705	1.545	-1.5470001	1.545	-1.5470001	0.14757282	0.25339368	0.8110646	0.44182035	0.095870063	0.1889354	0.55817962	0.093065336	202.83038	110.49008	23.975109	47.248814	139.58911	23.273705	0.14757282	0.25339368	14.0625	7.3499999	5.7777777	10.89325	5.5880861	4.3313136	3.8045259	35.961479	22.118519	6.2687578	2	0	0	2	9	13.566921	0	0	5.6825762	168.37637	30.611359	13.566921	1.7947	36.385113	23.269535	30.330866	20.926258	0	0	0	70.572739	18.868406	74.652206	6.25385	23.862217	36.385113	0	11.712077	20.767498	89.441139	26.185041	66.652031	58.560001	0.71539855	250.07919	312.09457	1.224	4.9647551	-127.45651	-723.76978	-115.48764	-8.47155	8.47155	0.22463	36.711456	10.004578	-4.2811036	26.560226	0.034733236	-0.5024693	0.62369853	2.2071738	1.3076253	-2.7189517	30.84133	3.69135	-127.88767	-717.07928	-106.08374	-8.3492098	8.3492098	0.14799	1.0050019	3424.1746	3.9161637	5.1416435	-118.27354	-710.20471	-111.43578	-8.59443	8.59443	0.01515	478.06104	326.71768	151.34335	409.65286	68.408165	504.77881	234.12817	175.37433	270.65067	0.68342251	0.31657746	0.85690498	0.14309505	1.0558878	0.48974535	265.55289	0.97465438	0.014717581	4.34589	1.1763479	0.52722615	229.07812
1	ON=C(N)CN(Cc1ccccc1)c1ccccc1	107	9	0.44444445	0.80000001	5	3.0078273	8.2213392	728	24	12	37	54.332878	1.4684561	18	7	0.18421052	12	38	1	8	0.21052632	25	0	10.659493	8.6877165	6.1468182	4.5284739	0	256.32898	19	0	15	0	0	0	3	1	0	0	20	13.501789	10.217332	9.2920246	6.4494896	1	0.5023343	5.321928	90	1.8819557	2.4930437	-1.4930437	0.13951898	0.19275565	28.422647	51.184631	13.192325	0	0	21.514736	25.857038	26.718348	98.03923	5.3395767	0	11.166143	6.6511192	0	0.77371657	0.51343876	0.061847072	0.22628342	0.48656124	0.16443634	222.89676	147.91441	17.817263	65.189034	140.17139	47.371773	2.494	-1.492	2.494	-1.492	0.13953489	0.19302949	0.77371657	0.51343876	0.061847072	0.22628342	0.48656124	0.16443634	222.89676	147.91441	17.817263	65.189034	140.17139	47.371773	0.13953489	0.19302949	15.39	8.3232002	5.1199999	10.82011	5.7262263	3.4630218	3.2609684	42.504272	20.337727	7.7081952	1	0	2	1	13	0	0	28.627752	28.627752	200.8925	17.890114	16.965525	0.78659999	55.421364	2.3279202	25.604103	18.439579	3.185575	0	0	176.43184	0	21.196325	7.6924901	19.399862	0	28.728416	3.185575	35.653934	194.87141	20.767498	0	63.459999	0.69196945	288.08578	370.43399	2.977	10.610848	-134.45569	-909.99329	211.51881	-11.75167	11.75167	-4.9257202	72.465668	12.413161	7.6102834	49.589169	0.15895867	-57.364624	1.145666	4.8198981	2.2836881	4.3388152	41.978886	11.101512	-134.72293	-901.44739	223.76852	-11.87044	11.87044	-5.2157998	2.8137631	2802.6904	3.3066537	11.258249	-122.54572	-887.7262	209.38737	-11.9476	11.9476	-5.2743802	499.53812	314.33661	185.20152	375.5242	124.01393	783.95544	276.32068	129.13507	507.6348	0.62925446	0.37074554	0.75174278	0.24825719	1.5693606	0.55315232	298.97235	0.95234275	0.17434807	2.7098703	2.0825496	1.1315066	269.15625
1	O=C(O)C=C(C)c1ccc(OC)cc1OC	149	9	0.44444445	0.80000001	5	2.906801	7.7036839	451	22	6	29	41.756184	1.4398683	13	7	0.24137931	6	29	2	8	0.27586207	21	0	9.4423943	7.809401	4.6983771	3.0653841	0	221.23199	16	0	12	0	0	0	0	4	0	0	16	12.129392	8.7151785	7.5789175	4.1935067	-1	0.54356444	5	74	2.5374229	0.98100197	-1.981002	0.087282702	0.27522874	65.000015	74.279396	0	0	0	0	0	69.97583	0	0	0	0	0	32.141354	0.86685252	0.42302662	0.13314751	0.13314751	0.57697338	0	209.25525	102.11719	32.141354	32.141354	139.2794	0	0.98299998	-1.98	0.98299998	-1.98	0.08748728	0.27525252	0.86685252	0.42302662	0.13314751	0.13314751	0.57697338	0	209.25525	102.11719	32.141354	32.141354	139.2794	0	0.08748728	0.27525252	14.0625	6.6666665	4.0767999	10.685513	4.9645457	2.9901016	3.3155451	32.996307	19.95969	6.0093021	0	2	0	0	9	27.133842	27.133842	0	0	168.37637	36.633049	0	0.85699999	64.683121	1.4640081	23.862217	0	3.185575	70.767738	0	73.758316	0	43.81287	5.8204002	66.545563	21.999775	0	13.672431	3.185575	70.572739	1.4640081	104.09375	58.59	0.74696481	241.39659	296.17459	2.339	12.381206	-129.98195	-740.58289	-149.77715	-4.7175598	4.7175598	3.3448601	59.713478	11.631018	-3.3974628	25.685743	0.079571277	-62.644375	0.84171569	2.4351425	0.32943639	19.040287	29.083206	13.038325	-130.41055	-733.22406	-148.9025	-4.4398799	4.4398799	3.0649099	3.1012921	1848.7181	2.8907557	12.946055	-121.30683	-727.54822	-154.54163	-4.5162301	4.5162301	3.26057	424.70291	288.25778	136.44513	350.05984	74.643089	283.35742	270.16135	151.81267	13.196058	0.67872804	0.32127193	0.82424635	0.17575365	0.66718972	0.63611841	249.24701	1.0222256	0.20670821	2.6179068	1.5158206	1.190236	216.42188
1	O=C1N(C)c2[nH0]c[nH0](CC3OCCO3)c2C(=O)N1C	144	9	0.44444445	0.80000001	5	2.9479744	8.2107353	662	31	5	33	59.108288	1.7911602	14	4	0.11428571	5	35	2	4	0.11428571	28	0	10.697868	7.276021	5.9339447	1.4082483	0	266.25699	19	0	11	0	0	0	4	4	0	0	21	13.568549	7.7151785	9.0922241	1.5749149	0	0.51875818	5.3923173	104	1.7168634	2.2850635	-2.2850635	0.14575879	0.1519587	72.069695	94.189537	4.2653861	29.045023	0	12.949531	17.440542	0	0	0	0	19.249496	13.566921	5.0075121	0.74526447	0.14124809	0.14124809	0.2547355	0.85875189	0.11348742	199.56964	37.823929	37.823929	68.214005	229.95972	30.390074	2.2850001	-2.2850001	2.2850001	-2.2850001	0.14573304	0.15185995	0.74526447	0.14124809	0.14124809	0.2547355	0.85875189	0.11348742	199.56964	37.823929	37.823929	68.214005	229.95972	30.390074	0.14573304	0.15185995	13.959184	5.4131112	2.3801653	10.479301	3.9934394	1.732101	2.2025504	36.303101	28.312899	6.4384437	5	0	0	0	7	37.823929	0	0	0	171.7144	48.280186	0	0.16419999	3.1243138	31.897676	30.526278	41.852516	26.618963	65.794373	0	16.78553	0	44.629715	6.40165	69.724205	21.808937	3.1243138	11.28325	2.3279202	35.225109	51.941257	65.794373	76.900002	0.82722396	267.78366	321.8681	-0.92199999	4.7650599	-160.83336	-1006.2576	-75.779579	-8.9068899	8.9068899	-0.30849001	33.890072	9.2876625	-0.71373487	22.205696	0.0053301794	-3.8383372	-0.012541155	2.4091156	0.50775844	-0.0051890844	22.91943	4.8907285	-161.39389	-1004.353	-111.42076	-9.0966797	9.0966797	-0.34549001	0.46793309	2784.2385	3.2337222	4.8912477	-144.95674	-980.41571	-123.03022	-8.8764896	8.8764896	-0.45728999	457.67688	384.94424	72.732628	361.16794	96.508949	879.5976	166.19406	312.21161	713.40356	0.84108299	0.15891698	0.78913301	0.210867	1.9218746	0.36312529	269.6312	1.1580324	0.064723954	3.1865997	1.7412558	0.8106997	229.92188
1	O=Cc1cccc2C(=O)OCCc12	140	6	0.5	1	3	2.374434	7.1243439	224	20	6	21	30.264498	1.4411665	8	1	0.045454547	6	22	2	1	0.045454547	14	0	6.9483595	5.7236147	4.068871	3.1362455	1	176.17099	13	0	10	0	0	0	0	3	0	0	14	9.2591486	6.5520415	6.3256984	4.1329932	0	0.64772749	4.8073549	66	2.0725365	1.0504615	-1.0504615	0.27997485	0.29615507	10.739311	38.486763	4.2653861	18.504883	0	14.708499	0	23.164757	24.509808	0	0	0	27.133842	2.503756	0.72962499	0.47136673	0.18069832	0.27037498	0.52863324	0.089676671	119.67091	77.312164	29.637598	44.346096	86.704842	14.708499	1.05	-1.05	1.05	-1.05	0.28	0.29619047	0.72962499	0.47136673	0.18069832	0.27037498	0.52863324	0.089676671	119.67091	77.312164	29.637598	44.346096	86.704842	14.708499	0.28	0.29619047	9.5510206	4.0221605	1.7751479	6.6865039	2.7224972	1.1673266	1.4003068	25.340343	12.577656	4.7621169	2	0	0	0	9	27.133842	0	0	0	113.97655	17.212255	0	1.21197	0	7.7454643	31.145109	20.926258	57.281158	18.868406	0	52.929554	0	0	4.5816002	58.724319	0	0	9.5567245	0	71.797958	28.671722	20.14522	43.369999	0.78052056	164.017	225.70961	1.678	2.3382685	-101.96365	-506.66092	-87.380539	-10.30294	10.30294	-0.92759001	40.370075	8.8455963	1.3634694	29.140865	0.029493829	-4.1775436	1.1308327	1.9616511	0.068201862	-0.73836428	27.777395	2.5738776	-102.23689	-504.21381	-88.931633	-10.16914	10.16914	-0.94036001	0.45318979	1118.8312	2.5200844	2.3719785	-94.918037	-496.51685	-92.903671	-10.32059	10.32059	-0.95560002	341.46988	205.73349	135.7364	246.51552	94.954376	216.02017	142.52322	69.997086	73.496941	0.60249382	0.39750621	0.7219246	0.2780754	0.63261849	0.41738153	181.17638	1.0518652	0.059359021	1.9939104	1.7363892	0.48579049	167.48438
1	S1c2ccccc2N(CC(N(CC)CC)C)c2ccccc12	53	9	0.44444445	0.80000001	5	3.0276949	8.6600313	988	37	12	47	62.258648	1.3246521	25	8	0.1632653	12	49	0	8	0.1632653	37	0	14.489431	12.317472	9.0384808	6.0545125	0	313.48898	22	0	19	0	0	0	2	0	0	1	24	15.526733	13.664926	10.740713	7.699472	1	0.46637034	5.5849624	114	1.7411435	2.1166751	-1.1166751	0.16471106	0.29929084	68.687553	95.026993	3.1459606	0	0	0	8.6190128	105.26265	68.780235	0	0	0	0	0	0.9753406	0.49794486	0	0.024659401	0.50205517	0.024659401	340.90338	174.04288	0	8.6190128	175.47952	8.6190128	2.1140001	-1.1160001	2.1140001	-1.1160001	0.16508988	0.29928315	0.9753406	0.49794486	0	0.024659401	0.50205517	0.024659401	340.90338	174.04288	0	8.6190128	175.47952	8.6190128	0.16508988	0.29928315	16.84375	7.7134986	3.5916824	14.093776	6.3959832	2.9586957	4.0974345	55.209824	32.910175	9.6307974	0	0	1	0	18	0	0	0	0	310.4212	13.399102	0	3.3745	6.2486277	0	3.9819686	55.318733	0	3.1014678	0	141.14548	0	137.71107	9.5520697	3.1243138	0	6.2257819	3.9819686	5.513495	141.14548	55.318733	132.19759	7.6799998	0.67704546	349.5224	463.02502	4.697	13.923145	-146.46884	-1184.2443	213.49657	-10.2604	10.2604	-3.70785	113.15808	14.309011	17.568281	70.01059	1.6802024	-42.209602	2.2546644	10.039089	0.21559195	14.864522	52.44231	13.859598	-148.21977	-1176.0786	236.03429	-11.013	11.013	-4.0578098	3.6137464	3958.5088	3.5534863	13.986494	-136.16968	-1160.4814	200.33138	-10.83299	10.83299	-4.1353002	551.90851	345.75079	206.15771	543.66455	8.2439184	730.91718	230.07201	139.59308	500.84515	0.62646395	0.37353602	0.9850629	0.01493711	1.3243449	0.41686621	354.08481	0.93469816	0.099968724	3.0383813	2.2600522	0.96067029	335.39062
1	N#Cc1ccc(cc1)C1[nH0]2c[nH0]cc2CCC1	117	9	0.44444445	0.80000001	5	2.9511294	7.8633537	513	25	11	30	41.043144	1.3681048	13	2	0.0625	11	32	0	2	0.0625	20	1	9.5044127	8.1627722	5.8905282	4.4105191	0	223.27899	17	0	14	0	0	0	3	0	0	0	19	11.664926	9.3804693	8.381341	5.5993195	0	0.56150466	5.2479277	90	1.6068254	1.0684474	-1.0684474	0.096287243	0.30567589	49.037785	72.483246	4.2653861	0	0	0	0	52.822289	24.509808	0	17.742489	5.6825762	0	0	0.97491622	0.44475842	0.02508381	0.02508381	0.55524158	0	220.86101	100.75716	5.6825762	5.6825762	125.78642	0	1.071	-1.069	1.071	-1.069	0.096171804	0.30589336	0.97491622	0.44475842	0.02508381	0.02508381	0.55524158	0	220.86101	100.75716	5.6825762	5.6825762	125.78642	0	0.096171804	0.30589336	12.055402	5.3254437	2.4197531	8.1611204	3.5078905	1.5592622	1.6840186	36.608311	18.171692	6.7382889	2	0	0	0	13	23.425066	0	0	0	187.16562	6.6995511	0	2.775954	0	18.684622	0	47.661102	9.1278973	18.868406	0	104.57262	41.718781	0	6.4572001	0	49.743977	0	29.711613	0	161.17784	0	0	41.610001	0.70001048	226.54358	318.96524	2.3529999	4.6089048	-112.31927	-701.5946	102.94728	-8.9243002	8.9243002	-0.76946002	29.032722	2.5474169	0.37920272	26.015291	0.070451647	-1.6639397	0.38837805	3.1424167	0.15211195	-3.1312332	25.636089	4.0429068	-112.47959	-699.02112	79.740311	-9.0331602	9.0331602	-0.93643999	0.61916989	2340.282	3.2375028	4.7899528	-101.65602	-683.35767	82.573067	-9.2303495	9.2303495	-1.0015	440.50824	300.19559	140.31265	418.54132	21.966921	321.50949	149.99422	159.88295	171.51526	0.68147552	0.31852445	0.95013279	0.049867216	0.72986031	0.34050265	252.94666	0.97468495	0.14940831	2.7961812	1.4004974	1.0808183	229.07812
1	O=C(N(c1ccccc1)C1CCN(CC1)CCc1ccccc1)CC	83	14	0.5	1	7	3.5759881	8.9668493	1680	36	12	54	69.774979	1.2921293	29	8	0.14285715	12	56	1	8	0.14285715	43	0	15.156062	13.8006	9.522274	7.5520773	0	337.487	25	0	22	0	0	0	2	1	0	0	27	17.484917	15.330216	12.275188	9.473093	1	0.42433795	5.7548876	124	1.4503106	2.5757837	-1.5757837	0.13526604	0.21363395	91.570007	112.08854	0	0	12.949531	0	8.6190128	26.718348	116.78691	0	0	0	13.566921	0	0.90809435	0.41086182	0.035487697	0.091905653	0.58913815	0.056417957	347.16382	157.07217	13.566921	35.135464	225.2271	21.568544	2.579	-1.576	2.579	-1.576	0.13493602	0.21383248	0.90809435	0.41086182	0.035487697	0.091905653	0.58913815	0.056417957	347.16382	157.07217	13.566921	35.135464	225.2271	21.568544	0.13493602	0.21383248	19.753086	10.364081	5.7362962	15.208752	7.8866186	4.3267436	4.7978249	61.058998	35.961002	10.450258	1	0	1	0	20	13.566921	0	0	0	320.534	19.649082	0	2.7195699	6.2486277	5.2587838	27.844185	55.318733	3.185575	18.868406	0	176.43184	56.605217	36.082764	10.29507	26.98653	0	3.1243138	7.1675434	2.7567475	251.90547	60.577518	33.326015	24.75	0.65517652	382.29926	515.10852	4.2750001	5.5051975	-171.01334	-1368.3542	152.64696	-11.79625	11.79625	-3.6394899	94.438087	8.0487976	15.250914	68.966583	0.038386565	-44.736462	1.199766	6.6256862	0.31670359	9.5588684	53.715668	6.0878944	-171.38493	-1354.7953	184.19279	-11.84855	11.84855	-3.8823099	1.2213221	7527.5923	4.7227998	5.6109366	-158.9429	-1346.0391	158.36719	-11.87097	11.87097	-4.1136398	644.32245	455.78137	188.54108	611.21625	33.106182	1175.4602	297.14072	267.2403	878.31946	0.70738089	0.29261914	0.94861859	0.051381387	1.8243352	0.46116775	403.66986	0.91529655	0.065886602	4.440515	1.7280561	1.1398085	368.71875
1	O=C(O)C(C)(C)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1	142	19	0.47368422	0.89999998	10	4.0947576	10.08168	5214	64	18	76	100.71181	1.3251554	39	14	0.17721519	18	79	1	14	0.17721519	60	0	21.898275	19.687351	13.395544	11.44483	0	501.66699	37	0	32	0	0	0	1	4	0	0	40	26.468044	21.890694	17.724236	14.26744	0	0.32120815	6.321928	194	1.2017764	3.2159665	-3.2159665	0.10833677	0.17068689	81.383415	148.7635	0	0	20.648346	0	8.6190128	26.236786	209.06401	0	0	0	0	42.668922	0.86613619	0.5172646	0.07940118	0.13386384	0.4827354	0.054462653	465.44772	277.96973	42.668922	71.936279	259.41428	29.267359	3.2149999	-3.2160001	3.2149999	-3.2160001	0.10824262	0.17070895	0.86613619	0.50107259	0.07940118	0.13386384	0.49892738	0.054462653	465.44772	269.2684	42.668922	71.936279	268.1156	29.267359	0.10824262	0.17070895	29.969999	13.573407	7.2049861	23.899303	10.752102	5.6800342	6.9450741	86.632927	45.871075	14.818382	2	2	1	2	31	27.133842	27.133842	0	0	423.76953	14.708499	27.133842	3.1657	96.57811	1.4640081	23.862217	55.318733	17.153095	0	0	247.00458	81.942268	66.652031	14.30673	69.669876	50.770454	4.4107962	19.210949	0	322.47821	56.782742	66.652031	85.029999	0.68620896	537.38397	731.07031	7.4159999	52.228619	-265.37665	-2383.3584	-43.764832	-5.93817	5.93817	-2.0844901	129.84419	10.33007	15.390673	100.88168	0.022139709	-103.84729	1.3392315	14.39389	0.87623137	2.8771853	85.491005	52.812775	-265.97678	-2359.5974	65.148819	-5.9299102	5.9299102	-2.3855	11.80711	23676.008	6.8698378	52.912289	-248.31111	-2350.9343	-26.41304	-5.9120202	5.9120202	-2.57408	854.6496	561.47546	290.69702	730.56342	124.08622	1805.1437	934.88165	270.77847	870.26208	0.65696573	0.3401359	0.85481042	0.14518958	2.1121447	1.0938771	564.1792	0.96442544	0.03743859	6.369544	1.8254933	1.2324464	520.17188
1	Fc1cc(ccc1c1ccccc1)C(C)C(=O)O	110	10	0.5	1	5	3.0826774	8.026329	626	27	12	30	43.583809	1.4527936	12	4	0.12903225	12	31	1	4	0.12903225	18	0	9.8906136	8.6961527	5.6506486	5.0534182	0	243.25699	18	0	15	0	1	0	0	2	0	0	19	13.120955	10.120955	8.5922241	6.8601732	-1	0.52150291	5.2479277	90	1.8861228	0.83023441	-1.8302344	0.15819885	0.30007303	33.978584	34.123089	9.0208454	0	0	0	0	16.671984	104.53201	0	0	11.908636	0	27.133842	0.83551991	0.67509437	0.16448012	0.16448012	0.32490563	0	198.32651	160.24646	39.042477	39.042477	77.122513	0	0.82999998	-1.829	0.82999998	-1.829	0.15783133	0.30016401	0.83551991	0.67509437	0.16448012	0.16448012	0.32490563	0	198.32651	160.24646	39.042477	39.042477	77.122513	0	0.15783133	0.30016401	14.409972	6.43787	3.5261707	10.131671	4.4235039	2.3817534	2.4898601	36.562515	16.237484	6.8728237	0	2	0	0	15	27.133842	27.133842	0	0	185.64005	14.708499	0	2.6173999	42.683342	1.4640081	23.862217	0	3.185575	0	4.4107962	156.63765	0	48.286129	6.5904999	66.545563	14.960114	0	7.5963712	15.492168	141.14548	1.4640081	33.326015	40.130001	0.74714488	237.36899	325.58209	4.3099999	17.235392	-139.31908	-794.56134	-116.37766	-4.5418401	4.5418401	2.27337	48.550743	3.1524444	-1.7405716	34.438072	0.01231702	-63.206596	0.15024503	4.5561452	0.26840901	6.2415204	36.178646	17.843851	-139.27373	-788.99438	-107.90816	-4.51513	4.51513	2.0648899	4.4169621	2952.8293	3.4840672	17.678364	-129.69882	-776.44391	-118.7879	-4.53052	4.53052	2.11376	458.69189	231.87648	226.8154	368.9874	89.704491	192.45747	414.84537	5.06107	222.38791	0.50551683	0.49448314	0.80443412	0.19556589	0.419579	0.90440971	262.99304	1.0560608	0.070042193	3.4622278	1.2834598	0.91629541	230.34375
1	[P+]([O-])(O)(O)Oc1ccccc1C(=O)O	168	6	0.5	1	3	2.5457335	7.3323121	297	17	6	18	31.89739	1.7720772	4	3	0.16666667	6	18	1	3	0.16666667	11	0	7.6005316	3.809401	4.8806129	2.0773504	0	215.077	14	0	7	0	0	0	0	6	1	0	14	10.767585	4.5604777	6.3996654	2.9831634	-3	0.59167278	4.8073549	68	2.566998	0.38321853	-3.3832185	0.18653086	0.16098304	0	50.483112	0	0	0	0	0	10.667059	49.019615	0	0	0	0	78.987221	0.58242506	0.73311532	0.41757491	0.41757491	0.26688471	0	110.16978	138.6739	78.987221	78.987221	50.483112	0	0.38299999	-3.385	0.38299999	-3.385	0.1853786	0.16100442	0.58242506	0.73311532	0.41757491	0.41757491	0.26688471	0	110.16978	138.6739	78.987221	78.987221	50.483112	0	0.1853786	0.16100442	12.071428	4.6799998	3.96	10.671977	4.0952725	3.4381425	3.1217611	23.429173	18.558828	4.6718278	0	5	0	0	5	74.321251	74.321251	0	0	65.44252	46.546059	0	-2.8125999	116.90627	1.4640081	0	0	27.047791	0	0	70.572739	0	20.919956	3.8320501	133.84685	6.9216304	0	8.4290028	0	70.572739	1.4640081	15.676527	100.57	1.0098729	189.15701	212.97432	0.059	9.8386669	-130.05717	-594.15234	-165.66324	2.08406	-2.08406	10.69148	69.719574	13.583313	30.006287	47.674297	0.33549365	-420.99533	-1.3897921	2.9853153	0.34556472	6.5309496	17.668011	9.516943	-131.60695	-592.35541	-91.141769	2.34092	-2.34092	10.56009	3.3108976	1502.355	2.6429522	8.5634117	-120.17671	-569.80579	-155.64594	2.59761	-2.59761	10.9306	365.30081	97.10173	268.1991	174.35231	190.94852	37.189964	907.85394	171.09737	870.66394	0.26581305	0.73418695	0.47728419	0.52271581	0.1018064	2.4852228	188.46793	1.3139489	0.069494918	2.1257126	1.664716	0.56037796	163.6875
1	[S+2]([O-])([O-])(NC(=O)NC1C(O)C2(C)CCC1C2(C)C)c1ccc(C)cc1	192	12	0.5	1	6	3.398118	8.9825821	1519	45	6	50	81.037758	1.6207551	25	10	0.1923077	6	52	1	10	0.1923077	45	0	15.799582	11.955666	9.9618855	6.5771856	0	365.474	25	0	18	0	0	0	2	4	0	1	27	18.620956	12.706742	11.487836	7.4661622	-1	0.42433795	5.7548876	142	1.6057715	1.5266335	-2.5266335	0.1892045	0.24601696	101.28676	36.337467	0	0	10.324173	4.1846013	0	92.074165	64.318237	0	32.016521	0	0	21.471352	0.90061104	0.57975852	0.05931095	0.099388964	0.42024148	0.040078014	326.03314	209.88028	21.471352	35.980125	152.133	14.508774	1.5319999	-2.526	1.5319999	-2.526	0.18864229	0.24623911	0.90061104	0.57975852	0.05931095	0.099388964	0.42024148	0.040078014	326.03314	209.88028	21.471352	35.980125	152.133	14.508774	0.18864229	0.24623911	19.753086	6.5578513	3.2266667	17.595457	5.8120399	2.8488824	4.09062	56.657825	36.744175	9.5976915	2	3	0	2	17	53.658649	40.091728	0	5.6825762	236.24452	27.54615	13.566921	2.95262	43.395977	53.001644	17.09136	0	7.5963712	1.5507339	0	86.977737	37.736813	157.16628	9.4662304	72.033905	25.385227	40.377277	13.636193	0	108.30955	4.8299561	139.94481	83.470001	0.77550769	362.01328	471.27063	2.5969999	11.156663	-196.914	-1538.1415	-173.32465	-6.1820998	6.1820998	3.27738	80.218269	34.481239	-14.131373	32.748905	0.099762976	-53.397343	-0.32804054	7.5289726	3.0256271	5.687428	46.88028	12.101171	-198.74992	-1520.8021	-25.72312	-6.0946498	6.0946498	2.70297	1.9849367	5784.9033	3.9785039	10.875701	-182.40076	-1502.6899	-192.1376	-5.43927	5.43927	2.9103	596.87769	366.59341	230.28424	568.28461	28.593077	561.62109	581.698	136.30917	20.076887	0.61418521	0.38581482	0.95209557	0.047904417	0.94093168	0.97456825	374.05469	1.0774984	0.10802516	4.0341268	1.5684035	1.3259038	339.1875
1	Clc1ccc2N(CC(F)(F)F)C(=O)CN=C(c2c1)c1ccccc1	164	10	0.5	1	5	3.0767491	8.9215994	1207	41	12	36	66.855995	1.857111	12	3	0.078947365	12	38	2	3	0.078947365	24	0	13.103478	9.5330153	7.4971175	4.8558245	0	352.74298	24	0	17	1	3	0	2	1	0	0	26	17.319626	11.03517	11.349155	6.7112913	0	0.43739632	5.7004399	128	1.8338256	1.8336753	-1.8336753	0.22218847	0.16437133	8.9368258	64.583733	26.384649	0	12.949531	0	9.0455017	36.764713	90.856468	0	35.725906	0	19.249496	0	0.86454856	0.5996666	0.063217402	0.13545142	0.40033337	0.072234027	263.25229	182.59659	19.249496	41.24453	121.90025	21.995033	1.8329999	-1.835	1.8329999	-1.835	0.22204037	0.1640327	0.86454856	0.5996666	0.063217402	0.13545142	0.40033337	0.072234027	263.25229	182.59659	19.249496	41.24453	121.90025	21.995033	0.22204037	0.1640327	18.781065	7.7091413	4.6011772	14.250164	5.7738409	3.4139738	3.4282575	44.774517	21.405483	8.6434155	2	0	0	0	18	19.249496	0	0	0	250.35715	26.348633	0	4.1125998	3.1243138	15.775047	23.862217	36.879158	6.37115	16.78553	0	144.64609	0	86.785728	8.7147999	23.862217	61.665871	10.88383	6.37115	6.2573543	141.14548	44.894688	39.148643	32.669998	0.86880386	304.49683	406.00992	3.8717599	4.1280417	-212.67918	-1376.3584	-108.70861	-9.4940996	9.4940996	-0.83530998	90.610062	11.598701	1.805308	52.019535	0.077539951	-2.4686308	2.8610847	5.5670428	0.5348506	18.48616	50.214226	4.2642026	-211.24129	-1363.6344	-106.32376	-9.5941095	9.5941095	-1.13896	0.7157501	4271.0146	3.4796562	4.5554209	-193.17387	-1337.5441	-124.89806	-9.3598204	9.3598204	-0.92537999	521.62408	227.92441	293.69968	474.68744	46.936649	417.78543	538.9389	65.775269	121.15347	0.43695146	0.56304854	0.91001827	0.08998175	0.80093205	1.0331941	317.35715	1.2135435	0.27104801	2.7967985	1.7601906	1.4560767	290.67188
1	O=C1NC(=O)C(CC)(C2=CCCCCC2)C(=O)N1	174	8	0.5	1	4	2.7040138	8.088376	537	35	0	36	56.198048	1.5610569	18	3	0.081081077	0	37	4	3	0.081081077	33	0	10.544736	8.3199911	6.4735093	4.8611369	0	250.29799	18	0	13	0	0	0	2	3	0	0	19	13.173362	8.7591486	8.6082258	5.2431822	0	0.52150291	5.2479277	92	2.2177048	1.785804	-1.785804	0.1842424	0.15537699	63.980789	4.2653861	0	17.238026	25.899061	0	17.440542	45.715107	39.703896	0	0	13.566921	27.407623	0	0.66963786	0.49523884	0.16054764	0.33036214	0.50476116	0.1698145	170.9032	126.39355	40.974545	84.314148	128.82381	43.339603	1.7869999	-1.783	1.7869999	-1.783	0.18410744	0.15535614	0.66963786	0.49523884	0.16054764	0.33036214	0.50476116	0.1698145	170.9032	126.39355	40.974545	84.314148	128.82381	43.339603	0.18410744	0.15535614	14.409972	5.9698215	2.6592798	10.980956	4.470336	1.9656336	2.7271423	39.488274	23.871725	6.7421379	3	0	0	2	10	40.700764	0	0	11.365152	142.27646	43.339603	0	1.6393	36.0215	15.347524	47.724434	0	0	3.185575	0	17.643185	113.21043	57.188232	6.5573401	71.586647	0	36.0215	3.185575	0	130.85362	15.347524	33.326015	75.269997	0.74963707	255.21735	333.89224	1.642	1.9272221	-142.59746	-960.91895	-114.55943	-9.9884901	9.9884901	-0.17761999	31.935429	13.388558	-10.612782	14.460967	0.22856474	-6.4867387	0.39943904	5.7674727	0.65732765	-2.3095725	25.07375	2.1928813	-143.04303	-949.36865	-104.39195	-10.34367	10.34367	-0.15288	0.27250707	1976.2899	2.8099375	1.9845536	-131.15602	-939.87732	-124.64426	-10.21374	10.21374	-0.31503999	437.47702	294.12341	143.35358	325.65057	111.82642	525.59857	255.59943	150.76985	269.99911	0.67231745	0.32768255	0.74438328	0.25561669	1.2014313	0.58425796	265.87469	1.037236	0.36723167	2.2468224	1.6765215	1.3615663	241.3125
1	S1c2ccccc2C(=O)c2c(NCCN(CC)CC)ccc(CO)c12	100.6	12	0.5	1	6	3.3721454	9.0005608	1502	43	12	50	75.657845	1.5131569	25	10	0.1923077	12	52	1	10	0.1923077	39	0	15.579843	12.499636	9.6651115	6.2558007	0	357.49799	25	0	20	0	0	0	2	2	0	1	27	17.81119	13.819627	12.189402	7.9554548	1	0.42433795	5.7548876	128	1.6616901	2.7359035	-1.7359035	0.12735303	0.22488631	51.400383	129.64453	8.6190128	8.458519	10.324173	0	8.6190128	76.468605	56.52533	0	0	0	13.703812	7.7675405	0.89122158	0.41575351	0.057791561	0.10877839	0.58424646	0.050986834	331.11639	154.46529	21.471352	40.414539	217.06563	18.943186	2.7320001	-1.737	2.7320001	-1.737	0.12737921	0.22452505	0.89122158	0.41575351	0.057791561	0.10877839	0.58424646	0.050986834	331.11639	154.46529	21.471352	40.414539	217.06563	18.943186	0.12737921	0.22452505	19.753086	9.2739229	4.2958579	16.621599	7.7443948	3.566885	5.1489687	58.573826	32.548176	10.434796	2	0	1	2	19	13.566921	0	0	5.6825762	291.67981	15.158071	13.566921	2.2495	28.509541	23.698362	0	73.758316	33.418941	3.1014678	0	105.85911	0	122.55458	10.19697	26.98653	25.385227	3.1014678	9.5567245	20.767498	126.78536	79.445923	98.871574	53.77	0.72143191	371.53091	495.53946	3.1559999	22.320772	-179.84065	-1380.4458	121.63233	-10.26154	10.26154	-3.94507	104.89559	17.098774	18.043413	77.071938	0.071908474	-47.381691	2.1682849	6.9606118	2.5631714	1.5240731	59.028522	22.725988	-181.72554	-1366.2767	159.94955	-10.73634	10.73634	-4.1953502	5.1053824	6779.0376	4.3545895	22.377312	-166.77109	-1352.2637	126.61414	-10.69002	10.69002	-4.3576698	626.65918	422.80331	203.85585	559.6413	67.017868	1155.0986	354.09763	218.94745	801.00104	0.67469424	0.32530579	0.89305532	0.10694469	1.8432646	0.56505615	385.94415	1.0004754	0.053025402	4.2289529	2.2326174	0.97381139	357.32812
1	Fc1cc2C(=O)C(=CN3c2c(CCC3C)c1C)C(=O)O	194	8	0.5	1	4	2.7400255	8.4013138	685	40	6	33	55.001041	1.6666983	13	3	0.085714288	6	35	3	3	0.085714288	26	0	11.196187	9.1462641	6.4965367	4.9551773	0	274.271	20	0	15	0	1	0	1	3	0	0	22	14.60193	10.02458	9.4135914	6.0292754	-1	0.49991596	5.4594316	112	1.9356253	1.0184106	-2.0184104	0.19381496	0.26975518	58.973297	25.447811	9.0208454	8.458519	0	0	0	88.31588	0	0	0	11.908636	13.566921	27.133842	0.78334504	0.58035558	0.21665494	0.21665494	0.41964442	0	190.21635	140.92528	52.609398	52.609398	101.90047	0	1.016	-2.0190001	1.016	-2.0190001	0.19389763	0.26944032	0.78334504	0.58035558	0.21665494	0.21665494	0.41964442	0	190.21635	140.92528	52.609398	52.609398	101.90047	0	0.19389763	0.26944032	14.917356	5.3252597	2.2940443	10.993981	3.8562167	1.6398821	2.1197588	39.13131	20.26869	7.1034479	1	2	0	0	13	40.700764	27.133842	0	0	163.00508	29.86657	0	1.37659	45.807655	7.151619	27.844185	0	33.418941	22.05398	0	43.978558	18.868406	84.368889	6.94665	90.407776	14.960114	3.1243138	16.724268	11.877766	72.594353	7.151619	66.652031	60.439999	0.80062491	242.82574	342.57114	2.402	19.906578	-162.78792	-1012.2034	-152.34811	-4.8253102	4.8253102	2.3482599	57.401592	7.3206205	0.76897025	43.240498	0.28409776	-68.70787	1.4315665	4.0418477	0.49106947	1.0829649	42.471527	19.046873	-162.86031	-1006.3022	-150.28381	-4.6054602	4.6054602	1.9810801	4.5789461	2806.2073	3.1986737	20.076441	-150.16574	-988.10645	-169.71204	-4.60711	4.60711	2.19121	459.40778	251.59233	207.81546	333.37256	126.03522	255.6178	419.57941	43.776867	163.96161	0.54764491	0.45235512	0.72565717	0.27434281	0.55640721	0.91330498	265.82166	1.1132257	0.05650473	2.5609884	2.1224284	0.60876548	246.375
1	O=C1c2ccc(OC(C)C)cc2OC=C1c1ccccc1	115	12	0.5	1	6	3.2865391	8.4650211	956	33	12	37	48.936237	1.322601	16	5	0.12820514	12	39	2	5	0.12820514	25	0	11.998247	10.773502	6.9258699	5.842093	0	280.323	21	0	18	0	0	0	0	3	0	0	23	14.819627	12.405413	10.147867	7.8457718	0	0.48250595	5.523562	110	1.581068	1.4020189	-1.4020189	0.14129019	0.24389245	25.592316	87.397789	0	8.458519	0	0	0	76.468605	61.274521	0	0	0	13.566921	5.0075121	0.93312925	0.56276667	0.066870749	0.066870749	0.4372333	0	259.19174	156.31757	18.574432	18.574432	121.44862	0	1.401	-1.4	1.401	-1.4	0.14132762	0.24428572	0.93312925	0.51864719	0.066870749	0.066870749	0.48135281	0	259.19174	144.06265	18.574432	18.574432	133.70354	0	0.14132762	0.24428572	15.879017	7.0507812	3.6734693	11.409887	4.9752216	2.5560534	2.703177	44.754688	22.281313	8.1756248	1	0	0	0	15	13.566921	0	0	0	222.42747	30.38307	0	4.0900002	21.999775	5.6876111	6.4686494	0	30.233366	0	0	164.03209	0	77.138885	8.15835	23.862217	21.999775	0	23.326654	3.185575	160.84651	5.6876111	66.652031	35.529999	0.71306741	277.76617	393.12271	3.563	4.2198806	-151.09813	-984.6355	-41.61792	-9.05797	9.05797	-0.44521001	66.441444	13.191382	-1.8145568	45.681084	0.0054061869	-0.054045953	1.2017097	3.173913	0.079560414	3.1879535	47.49564	3.9644954	-151.45685	-978.77057	-52.713211	-8.9456396	8.9456396	-0.47387001	0.45305678	4534.9106	4.02212	4.0648403	-141.31519	-967.58179	-50.541031	-9.1239901	9.1239901	-0.51435	535.71918	328.85486	196.88573	501.24811	34.471035	460.72565	275.64001	131.96913	185.08563	0.61385685	0.3675167	0.93565464	0.064345345	0.86001343	0.51452339	307.91998	1.0082995	0.040349875	4.3991504	1.3485796	0.88366961	278.01562
1	[S+2]1([O-])([O-])N(CCCCN2CCN(CC2)c2[nH0]ccc[nH0]2)C(=O)c2ccccc12	137	16	0.5	1	8	3.8020611	9.2656536	2426	46	12	52	89.308617	1.7174734	24	6	0.10909091	12	55	1	6	0.10909091	42	0	16.436649	11.698306	11.028404	5.2440171	0	402.49899	28	0	19	0	0	0	5	3	0	1	31	19.562267	12.916003	13.570517	6.4831634	1	0.39893496	5.9541965	150	1.1619576	3.1939664	-2.1939664	0.10910297	0.25051612	101.59292	123.62018	12.949531	10.105608	15.681574	0	12.803615	41.912434	24.509808	32.016521	0	11.365152	0	13.566921	0.86649829	0.30833131	0.062310826	0.13350168	0.69166869	0.071190856	346.707	123.37084	24.932074	53.417263	276.75342	28.485189	3.1960001	-2.1960001	3.1960001	-2.1960001	0.10888611	0.25045538	0.86649829	0.30833131	0.062310826	0.13350168	0.69166869	0.071190856	346.707	123.37084	24.932074	53.417263	276.75342	28.485189	0.10888611	0.25045538	21.240376	9.4276857	4.6944447	17.353994	7.641665	3.7836242	4.7361937	60.249031	41.590969	10.752342	5	0	1	0	17	56.948597	0	0	0	279.44864	38.736713	0	-0.1936	6.2486277	88.520088	6.6407428	110.63747	27.047791	1.5507339	0	122.64464	37.736813	1.8990928	10.3707	75.158218	35.089619	4.6750479	3.185575	1.8990928	160.38144	115.89626	6.6407428	87.910004	0.78126806	400.12427	515.18683	0.57499999	10.801552	-214.42159	-1601.7035	150.84117	-11.93189	11.93189	-3.73206	75.326836	24.888252	7.4134789	51.117203	0.13782151	-43.275043	0.29415095	4.8954315	1.7115135	-6.0060267	43.703724	10.210629	-216.21092	-1593.7446	274.53979	-12.13451	12.13451	-3.89715	2.2249391	13277.257	5.7434359	10.925755	-194.78925	-1560.2637	112.26202	-12.17661	12.17661	-4.0890002	672.22705	490.46362	181.7634	610.71161	61.515423	1567.5217	399.15244	308.70023	1168.3694	0.72961009	0.27038988	0.90849012	0.091509894	2.3318338	0.59377623	415.21402	1.0744051	0.035271388	5.4988627	1.2467897	1.0327238	374.625
1	O=C(O)CCCCC=C(c1c[nH0]ccc1)c1ccccc1	114	11	0.45454547	0.83333331	6	3.3369365	8.4822617	1038	26	12	39	54.013386	1.3849586	18	7	0.175	12	40	2	8	0.2	26	0	11.86564	10.60193	7.1298232	6.2051773	0	280.34698	21	0	18	0	0	0	1	2	0	0	22	14.916003	12.208896	10.270857	8.1161566	-1	0.46827638	5.4594316	98	1.7715517	0.99906421	-1.9990642	0.083632596	0.27503905	84.53196	42.653858	0	0	0	0	0	51.477238	85.784325	0	0	0	5.6825762	27.133842	0.88960505	0.57214493	0.11039493	0.11039493	0.42785504	0	264.44739	170.07799	32.816418	32.816418	127.18582	0	0.99900001	-2	0.99900001	-2	0.084084086	0.27500001	0.88960505	0.57214493	0.11039493	0.11039493	0.42785504	0	264.44739	170.07799	32.816418	32.816418	127.18582	0	0.084084086	0.27500001	17.355371	9.9039783	6.328125	12.388686	6.9398727	4.3712459	4.0940905	46.386272	22.913727	8.5342884	1	2	0	0	17	32.816418	27.133842	0	0	236.92656	14.708499	0	2.6408899	42.683342	18.249538	23.862217	3.185575	6.37115	0	0	175.57419	75.473625	0	8.0171003	66.545563	16.78553	3.185575	6.37115	0	251.04781	1.4640081	0	53.02	0.69190848	297.26379	405.17929	3.881	29.221462	-147.48366	-960.58154	-58.013981	-4.18782	4.18782	1.73454	51.362423	4.5903287	-2.269743	37.651134	0.0090756612	-63.308743	0.2581777	4.0246568	0.088306785	4.8290515	39.920876	30.072498	-147.77574	-953.80548	-47.292648	-4.1052198	4.1052198	1.58585	6.6148462	4915.46	4.1873007	29.802488	-137.05023	-943.88885	-59.606831	-4.1746898	4.1746898	1.55721	559.77277	346.26425	213.50851	471.31107	88.461708	345.91797	427.01703	132.75572	81.09906	0.61858004	0.38141999	0.84196854	0.15803145	0.61796141	0.76283997	330.84909	0.98448324	0.089935057	3.386708	2.1040919	1.0156457	284.76562
1	OC1COC2C(O)COC12	61	5	0.40000001	0.66666669	3	2.01001	6.3478599	104	12	0	20	29.709505	1.4854753	10	2	0.095238097	0	21	0	2	0.095238097	21	0	5.4345384	3.7236147	3.3816493	1.8164966	0	146.142	10	0	6	0	0	0	0	4	0	0	11	7.1378284	3.7236147	4.7876935	1.8164966	0	0.76016748	4.4594316	54	2.0917706	1.5109807	-1.5109807	0.13897562	0.25602731	0	64.025673	19.619715	0	20.648346	0	0	0	0	0	0	0	0	20.542593	0.67004043	0.16455621	0.16455621	0.32995954	0.83544379	0.16540334	83.645386	20.542593	20.542593	41.190937	104.29373	20.648346	1.512	-1.512	1.512	-1.512	0.1388889	0.25595239	0.67004043	0.16455621	0.16455621	0.32995954	0.83544379	0.16540334	83.645386	20.542593	20.542593	41.190937	104.29373	20.648346	0.1388889	0.25595239	6.6942148	2.25	0.92561984	6.6942148	2.25	0.92561984	1.5061984	20.43593	14.76407	3.215126	4	0	0	2	6	5.0075121	0	0	0	77.951027	0	27.133842	-1.4942	50.770454	0	47.874374	41.852516	0	0	0	0	0	0	3.1493599	21.999775	50.770454	0	25.874598	0	0	41.852516	0	58.919998	0.85440075	124.83633	171.04619	-1.482	2.3075998	-94.899399	-438.44	-179.73781	-10.60043	10.60043	2.1396101	32.061245	5.7650642	5.9733043	10.041686	0	-4.4686518	0.097597182	0.60941195	0.20116492	15.547486	4.0683818	2.0481915	-95.338715	-437.09341	-176.2233	-10.8679	10.8679	2.2785001	0.3349492	637.66461	2.0888567	2.2465196	-88.46154	-430.28998	-163.93556	-10.69423	10.69423	2.3071001	307.17035	238.97469	68.195648	184.44142	122.72892	361.32974	103.11182	170.77904	258.21793	0.77798754	0.22201248	0.6004532	0.39954677	1.1763171	0.33568287	155.33957	1.1470551	0.18852699	1.8718607	1.1840889	0.81275624	127.40625
1	Clc1ccc(c(Cl)c1)C1(OCC(O1)COc1ccc(N2CCN(CC2)C(=O)C)cc1)C[nH0]1c[nH0]cc1	146	19	0.47368422	0.89999998	10	4.0425887	10.01379	4692	56	17	64	109.18263	1.7059786	28	9	0.13235295	17	68	1	9	0.13235295	50	0	21.490234	15.8006	12.637375	6.8127842	0	531.44	36	0	26	2	0	0	4	4	0	0	40	25.122746	17.562267	17.415453	8.6353951	0	0.33426812	6.321928	194	1.0890385	2.905144	-2.905144	0.075891376	0.1177429	148.29434	162.61783	9.1703148	0	14.058075	0	0	73.529427	71.4188	0	0	5.6825762	13.566921	7.5112681	0.91930634	0.33944675	0.052902617	0.08069364	0.66055322	0.027791021	465.0307	171.70898	26.760765	40.81884	334.14056	14.058075	2.8989999	-2.904	2.8989999	-2.904	0.075888239	0.11776859	0.91930634	0.33944675	0.052902617	0.08069364	0.66055322	0.027791021	465.0307	171.70898	26.760765	40.81884	334.14056	14.058075	0.075888239	0.11776859	27.5625	12.453062	6.7818666	23.458838	10.547914	5.7249246	6.873383	76.398201	45.415794	13.972563	4	0	0	0	25	24.25701	0	0	0	431.0509	30.611359	0	4.8362999	14.124202	27.06772	52.330643	115.61083	3.185575	0	0	181.71774	0	138.06305	13.8598	45.861992	32.808823	3.1243138	14.897653	9.7579603	193.15611	120.86961	111.62331	69.059998	0.79736197	505.84955	666.4978	4.0300002	6.0487165	-284.82962	-2349.7678	-28.371519	-8.3203802	8.3203802	-0.38874	106.57261	23.506161	0.48502061	61.309914	0.050497994	-3.0174973	1.5971447	7.7269688	0.48428461	12.381923	60.82489	5.6035056	-283.8056	-2331.9827	-45.817478	-8.6816397	8.6816397	-0.79510999	0.70704341	20907.758	6.2722969	6.0204268	-258.77603	-2310.6135	-67.139511	-8.5077105	8.5077105	-0.49842	820.24609	555.80988	264.43619	751.43024	68.815887	1611.2928	767.92273	291.37372	843.37018	0.67761362	0.32238641	0.91610336	0.083896637	1.9644018	0.93621016	531.28723	1.1030732	0.053307246	5.9636269	1.668817	1.3769037	481.78125
1	Fc1ccc(cc1)C(CCCN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)c1ccc(F)cc1	159	19	0.47368422	0.89999998	10	4.0879111	10.014017	4961	54	18	73	105.14581	1.4403536	37	12	0.15789473	18	76	1	12	0.15789473	57	0	21.249235	18.585058	12.929313	9.7259035	0	493.642	36	0	30	0	2	0	3	1	0	0	39	25.492989	20.631182	17.38505	12.387013	2	0.3281796	6.2854023	184	1.1636966	4.3958812	-2.3958809	0.079412192	0.13693881	53.618797	102.76543	79.341759	21.811338	0	12.949531	17.238026	112.75175	85.784325	0	0	23.817272	13.566921	0.13689101	0.87073129	0.45067823	0.071634918	0.12926874	0.54932177	0.057633813	456.07343	236.05716	37.521084	67.708641	287.72488	30.187557	4.3959999	-2.395	4.3959999	-2.395	0.079390354	0.13695198	0.87073129	0.45067823	0.071634918	0.12926874	0.54932177	0.057633813	456.07343	236.05716	37.521084	67.708641	287.72488	30.187557	0.079390354	0.13695198	28.994083	14.403703	8.757576	22.366474	11.0237	6.6654243	6.8489246	82.68734	47.112659	14.335509	1	0	2	1	30	13.566921	0	0	5.6825762	439.02603	19.649082	0	3.4584401	6.2486277	23.269535	23.862217	110.63747	12.7423	0	4.4107962	212.31706	37.736813	99.329002	14.08441	30.110844	29.920227	0	17.153095	39.009533	231.81184	115.89626	66.652031	37.98	0.69980764	523.78204	705.39667	5.776	18.99115	-270.80365	-2300.5837	322.34894	-12.73731	12.73731	-7.6975698	155.74496	13.938079	50.464451	124.64394	0.18794824	-182.6572	1.6051115	12.047419	1.8485667	3.3224699	74.179489	19.083315	-270.71423	-2274.7493	380.02527	-12.7397	12.7397	-8.0994301	3.6676798	21854.617	6.6537356	21.140976	-250.14619	-2260.415	325.95377	-12.97557	12.97557	-8.0205603	856.28796	562.63611	293.65189	755.58728	100.70072	2473.3481	703.29626	268.98419	1770.052	0.65706408	0.34293592	0.88239855	0.11760146	2.8884537	0.8213315	549.63	0.98411638	0.04676269	6.0308862	1.795503	1.30416	501.60938
1	O=C1CC(O)C(C=CC(O)CC(C)CCCC)C1CCCCC=CC(=O)O	97	18	0.5	1	9	3.8793292	9.1846333	2332	33	0	62	79.918129	1.2890021	35	17	0.27419356	0	62	4	19	0.30645162	58	0	16.679285	14.560114	10.293621	9.1648502	0	379.517	27	0	22	0	0	0	0	5	0	0	27	20.233841	15.23384	12.845443	9.9586916	-1	0.38094658	5.7548876	122	2.3128283	1.9582866	-2.9582868	0.10734203	0.18431188	123.86674	50.110672	8.458519	0	20.648346	0	0	47.060158	109.06532	0	0	0	13.566921	42.668922	0.81493562	0.5111652	0.13536271	0.18506439	0.48883483	0.049701683	338.5614	212.36131	56.235844	76.884186	203.08427	20.648346	1.96	-2.9560001	1.96	-2.9560001	0.10714286	0.18437077	0.81493562	0.5111652	0.13536271	0.18506439	0.48883483	0.049701683	338.5614	212.36131	56.235844	76.884186	203.08427	20.648346	0.10714286	0.18437077	25.037037	14.057094	10.371191	21.975435	12.273295	9.0197649	9.9892969	66.067757	41.136246	10.712866	3	2	0	2	20	40.700764	27.133842	0	0	287.87	23.167019	27.133842	2.5525	93.453796	7.151619	60.661732	0	13.232388	0	0	70.572739	169.81564	66.652031	10.36786	90.407776	50.770454	13.232388	12.937299	0	240.38838	7.151619	66.652031	97.660004	0.69107348	415.44559	549.17023	3.734	40.229805	-212.68715	-1640.3234	-284.95172	-4.4084201	4.4084201	2.2323501	34.629993	16.655924	-2.0170546	25.681217	0.022962097	-66.27729	-0.030560911	4.4303513	3.0847919	-12.1299	27.698271	41.093575	-213.4603	-1616.942	-240.52612	-4.20052	4.20052	2.03368	8.9956942	11748.451	5.5638409	40.318554	-200.2522	-1619.5208	-266.00769	-4.31141	4.31141	2.06041	728.13007	512.97491	215.15515	572.57202	155.55806	1005.4308	635.9986	297.81979	369.43225	0.70451003	0.29549	0.78635955	0.21364048	1.3808396	0.8734684	465.74454	0.93415976	0.044603389	5.1858459	1.6703235	1.0952255	406.26562
1	Clc1ccc(C[nH0]2[nH0]c(c3ccccc23)C(=O)O)c(Cl)c1	207	10	0.5	1	5	3.1271107	8.4978924	911	33	15	30	54.074036	1.8024678	9	3	0.09375	16	32	1	3	0.09375	15	0	12.227269	8.248559	6.9245205	4.4189377	0	320.155	21	0	15	2	0	0	2	2	0	0	23	14.982763	9.6983061	10.058551	6.1910715	-1	0.48250595	5.523562	112	1.6512237	1.0164901	-2.0164902	0.11368977	0.26926827	11.248033	72.988846	6.6995511	0	0	0	0	38.973251	108.18351	0	9.4210396	0	0	27.133842	0.90120506	0.66889834	0.098794945	0.098794945	0.33110166	0	247.51424	183.71164	27.133842	27.133842	90.936432	0	1.017	-2.017	1.017	-2.017	0.11406096	0.26921171	0.90120506	0.66889834	0.098794945	0.098794945	0.33110166	0	247.51424	183.71164	27.133842	27.133842	90.936432	0	0.11406096	0.26921171	15.879017	6.6299357	3.3471074	12.781154	5.2745328	2.6390226	3.2102199	40.565136	14.574863	8.2252998	1	2	0	0	14	36.554882	27.133842	0	0	203.57944	28.107601	0	3.0739	42.683342	19.903585	0	0	29.804539	0	0	135.22061	0	96.73687	8.0512505	66.545563	18.439579	0	5.9423227	11.718314	141.94186	1.4640081	78.297287	57.950001	0.87236077	274.64807	366.99838	4.0809999	18.670389	-166.75421	-1002.0707	-6.1670399	-5.11134	5.11134	1.84936	50.583237	5.391911	5.1943955	39.906334	0.0096732657	-65.732986	0.31211147	4.28933	0.72710061	0.6738745	34.711941	19.307121	-165.30692	-993.59406	-30.8493	-4.5236802	4.5236802	1.43425	4.5964012	4281.8813	3.6571028	19.155758	-150.07462	-977.35797	-33.01627	-4.7290502	4.7290502	1.8055201	502.90787	196.66502	306.24286	438.2226	64.685272	200.00832	617.69183	109.57784	417.68353	0.39105576	0.60894424	0.87137747	0.1286225	0.39770371	1.2282406	300.12375	1.1693157	0.13737783	2.9162314	1.7842652	1.0808871	273.79688
1	[S+2]([O-])([O-])(N)c1ccc(cc1)CN	151	7	0.42857143	0.75	4	2.5793397	6.8382902	201	15	6	23	42.336693	1.8407258	11	4	0.17391305	6	23	0	4	0.17391305	17	0	7.3422065	4.0165076	4.9944	2.1749206	0	187.243	12	0	7	0	0	0	2	2	0	1	12	9.1902342	4.6902347	5.5370235	3.0412414	1	0.65002245	4.5849624	58	2.3861647	2.1092639	-1.1092639	0.1636592	0.32203168	54.061981	25.592316	13.192325	0	0	4.1846013	25.857038	24.509808	0	0	9.0437498	32.016521	0	1.1054343	0.66679502	0.3517313	0.17472725	0.33320498	0.6482687	0.15847774	126.40018	66.675514	33.121956	63.163597	122.88826	30.041639	2.108	-1.11	2.108	-1.11	0.16366224	0.32162163	0.66679502	0.3517313	0.17472725	0.33320498	0.6482687	0.15847774	126.40018	66.675514	33.121956	63.163597	122.88826	30.041639	0.16366224	0.32162163	10.083333	3.8062284	2.7777777	9.3530807	3.5045276	2.542752	2.7315106	26.358723	16.521276	4.782712	2	0	1	1	7	32.016521	0	17.742489	37.877609	89.926628	10.105608	0	-0.6577	64.188622	48.171688	6.6407428	0	3.185575	1.5507339	0	70.572739	0	18.439579	4.4612298	48.171688	0	34.447922	3.185575	31.291433	89.012314	0	6.6407428	87.800003	0.83153331	189.56378	225.17799	-0.41	19.358273	-99.296448	-501.75391	104.97348	-13.55072	13.55072	-4.6238899	20.179068	3.0100055	9.2691107	26.908909	0.023716701	-85.48941	0.042319827	1.6333622	1.2949204	-11.439246	17.639799	22.484571	-100.79034	-496.22702	268.40646	-13.8113	13.8113	-5.1605701	5.7815919	1407.9119	2.7421105	21.113737	-90.601471	-481.70398	115.92676	-12.92438	12.92438	-5.0903602	368.43817	261.80505	106.63312	231.09464	137.34354	551.88507	118.36276	155.17194	433.52228	0.71058071	0.28941929	0.62722772	0.37277228	1.4979041	0.32125542	199.6158	1.1409646	0.090411142	2.7384908	1.1665164	0.82342166	164.10938
1	N(C)CCCC12CCC(c3ccccc31)c1ccccc12	92	9	0.44444445	0.80000001	5	2.9066706	8.5255194	810	40	12	45	50.655727	1.1256828	24	5	0.10416666	12	48	0	5	0.10416666	36	0	12.809036	12.231687	8.333004	7.3474059	0	278.41901	21	0	20	0	0	0	1	0	0	0	24	14.286246	13.57914	10.366138	9.1590319	1	0.49641782	5.5849624	118	1.641534	2.0812485	-1.0812485	0.16646147	0.32498661	38.388474	91.881035	0	0	0	0	17.238026	43.639412	98.03923	0	0	0	0	0	0.94039124	0.4899219	0	0.05960875	0.51007807	0.05960875	271.94815	141.67865	0	17.238026	147.50754	17.238026	2.082	-1.0779999	2.082	-1.0779999	0.16618636	0.32560298	0.94039124	0.4899219	0	0.05960875	0.51007807	0.05960875	271.94815	141.67865	0	17.238026	147.50754	17.238026	0.16618636	0.32560298	14.583333	5.8938775	2.2222223	11.476134	4.5784426	1.7091376	2.5020392	52.303032	26.236967	8.8265762	0	0	1	0	20	0	0	5.6825762	5.6825762	254.9436	0	0	3.1852	18.01075	0	0	18.439579	12.7423	32.897186	4.4107962	141.14548	75.473625	0	8.6691399	0	18.01075	0	17.153095	0	216.61909	18.439579	32.897186	16.610001	0.64500117	289.18619	431.65656	5.2620001	21.623323	-134.04887	-1057.5959	191.88808	-11.23604	11.23604	-4.1422901	92.81324	11.560323	16.546688	71.723206	0.023445392	-55.991821	-1.1633728	10.186015	0.14111094	0.48362517	55.176517	21.660748	-134.25499	-1050.5975	222.73956	-11.16601	11.16601	-4.2455702	5.1313677	3299.6482	3.4425826	21.865604	-125.53045	-1041.5988	195.89992	-11.3935	11.3935	-4.7164998	543.13934	395.44897	147.69038	508.5257	34.613647	823.32477	159.21024	247.75859	664.1145	0.72808015	0.27191988	0.93627113	0.063728854	1.5158628	0.29312962	326.00165	0.91533446	0.15818977	3.1595945	1.9151407	1.256668	304.17188
1	O=C(OCC(C)(COC(=O)N)C(C)CC)N	77	8	0.5	1	4	2.8770485	7.7166805	465	20	0	36	56.459457	1.5683182	20	13	0.37142858	0	35	2	13	0.37142858	33	0	9.9863644	7.1986704	5.1596842	3.1884873	0	232.28	16	0	10	0	0	0	2	4	0	0	15	12.767585	7.3533711	7.3143849	3.1884873	0	0.521222	4.9068904	70	4.3610258	2.0335634	-2.0335634	0.17610101	0.17004466	51.184631	46.96413	0	34.476051	0	0	38.399021	0	64.944344	0	0	27.133842	5.0075121	13.302238	0.70206428	0.39226481	0.16148433	0.29793569	0.60773516	0.13645136	197.56915	110.38794	45.443592	83.842613	171.02383	38.399021	2.0339999	-2.0350001	2.0339999	-2.0350001	0.17600787	0.17002457	0.70206428	0.39226481	0.16148433	0.29793569	0.60773516	0.13645136	197.56915	110.38794	45.443592	83.842613	171.02383	38.399021	0.17600787	0.17002457	16	7.3499999	6.3699999	13.231623	5.9953103	5.1424928	4.9579802	36.343861	26.292139	5.9581022	2	0	0	2	8	27.133842	0	0	35.484978	150.35933	43.406532	0	1.2294	65.794373	14.633273	21.999775	41.852516	4.4107962	0	0	0	18.868406	147.70248	5.8632798	69.724205	0	4.4107962	0	65.794373	18.868406	56.48579	99.978043	104.64	0.74637473	281.41177	311.21097	1.097	3.7097678	-141.07608	-875.34717	-197.81274	-10.82993	10.82993	1.42708	27.461161	6.4128184	-11.194206	11.131464	0.00086579332	-4.0749297	0.34941131	5.1992831	0.66533524	4.3673186	22.32567	3.5662827	-141.63174	-861.27417	-160.37212	-10.87856	10.87856	1.54746	0.21113999	2218.1658	3.0902321	3.7896788	-129.83061	-855.13843	-188.78635	-9.9824104	9.9824104	0.94802999	458.35083	321.11093	137.23993	338.4584	119.89244	653.13959	279.28323	183.871	373.85635	0.70057887	0.29942113	0.73842651	0.26157352	1.4249774	0.60932195	277.27066	1.021502	0.13144156	2.6851151	1.7787025	0.97348505	227.39062
1	Clc1ccccc1N1C(=Nc2ccccc2C1=O)C	126	9	0.44444445	0.80000001	5	2.8678968	8.2276268	640	33	12	30	48.54961	1.6183203	11	2	0.0625	12	32	2	2	0.0625	18	0	11.055371	8.6188021	6.2938056	4.4047008	0	270.71899	19	0	15	1	0	0	2	1	0	0	21	13.405413	10.120955	9.1815405	6.2103434	0	0.51875818	5.3923173	102	1.7691672	1.2515082	-1.2515082	0.21278614	0.21299449	12.796158	54.250477	11.190562	0	0	12.949531	0	67.767296	78.601562	0	0	5.6825762	13.566921	0	0.87461686	0.6449185	0.074957617	0.12538314	0.35508147	0.050425526	224.60605	165.61835	19.249496	32.199028	91.186729	12.949531	1.252	-1.251	1.252	-1.251	0.21246007	0.21342926	0.87461686	0.6449185	0.074957617	0.12538314	0.35508147	0.050425526	224.60605	165.61835	19.249496	32.199028	91.186729	12.949531	0.21246007	0.21342926	13.959184	5.7800002	2.6122448	10.098604	4.0994201	1.8241313	2.1788642	38.916721	16.703278	7.5784731	2	0	0	0	12	19.249496	0	0	0	192.18665	37.539196	0	4.0766001	3.1243138	7.5867038	0	0	27.047791	16.78553	0	144.64609	0	77.988152	7.78125	23.862217	16.78553	3.1243138	3.185575	9.014102	141.14548	7.5867038	72.474655	32.669998	0.77854377	256.80508	347.72482	3.358	2.1395319	-137.82892	-862.63	44.764961	-8.9424496	8.9424496	-0.53491002	75.362946	5.5843768	-2.7283916	41.700825	0.051177677	-0.78713113	1.0232061	3.7223582	0.10738149	23.280998	44.429218	2.2756047	-137.17039	-857.26379	23.348261	-8.9279299	8.9279299	-0.62193	0.23686467	2625.8374	3.1144011	1.738625	-124.91908	-841.25555	22.10667	-8.9424801	8.9424801	-0.65263999	468.08945	229.72073	238.36873	429.95612	38.133331	287.61035	298.19928	8.6479912	10.588916	0.49076247	0.50923753	0.9185341	0.0814659	0.6144346	0.63705617	269.51627	1.0730841	0.08217176	3.15116	1.5698644	0.90329945	252.28125
1	O=C1NC(CC)(c2ccccc2)C(=O)N1C	136	7	0.42857143	0.75	4	2.5759072	7.7409663	390	28	6	30	46.884197	1.5628066	14	4	0.12903225	6	31	2	4	0.12903225	23	0	9.3575687	7.5938582	5.2740192	3.4713438	0	218.256	16	0	12	0	0	0	2	2	0	0	17	11.759149	8.4746914	7.615026	4.4545069	0	0.56510133	5.0874629	84	2.1926184	1.4930232	-1.4930232	0.21837716	0.21421523	57.361778	21.326929	0	8.6190128	0	12.949531	17.440542	10.909853	80.022194	0	0	13.566921	13.566921	0.13689101	0.7555716	0.50107032	0.11560266	0.24442843	0.49892965	0.12882577	178.23978	118.20278	27.270733	57.660805	117.69779	30.390074	1.492	-1.493	1.492	-1.493	0.21849866	0.21433356	0.7555716	0.50107032	0.11560266	0.24442843	0.49892965	0.12882577	178.23978	118.20278	27.270733	57.660805	117.69779	30.390074	0.21849866	0.21433356	12.456747	4.704	1.9660494	8.71418	3.2041645	1.3125046	1.7451041	34.259102	19.860897	6.1240087	2	0	0	1	10	27.133842	0	0	5.6825762	160.36742	30.390074	0	1.785	18.01075	13.213054	23.862217	0	3.185575	32.897186	0	88.215919	18.868406	57.188232	5.9829702	47.724434	3.1243138	18.01075	3.185575	0	107.08433	10.088739	66.223206	49.41	0.73216534	235.90057	298.09659	1.813	2.5606673	-120.68487	-740.40332	-27.4676	-9.8189602	9.8189602	0.01184	33.112759	8.0891399	-3.1615694	20.15786	0.0091652144	-2.2752151	0.48313078	3.851203	0.2745544	0.52225935	23.319429	2.7198167	-121.03033	-735.20007	-44.906509	-9.7068396	9.7068396	-0.19842	0.31589115	1636.0909	2.7379193	2.5299776	-110.56377	-721.01031	-46.41547	-9.8872995	9.8872995	-0.14106999	425.43399	269.96283	155.47116	358.81244	66.621559	402.78455	232.11844	114.49167	170.66609	0.63455868	0.36544132	0.84340328	0.15659671	0.94676155	0.54560387	245.26602	1.0305728	0.26141188	2.4466622	1.5823816	1.2509406	211.78125
1	O=C1NC(=O)C(CC)(C(=O)N1C)c1ccccc1	176	8	0.5	1	4	2.6562865	8.0948954	526	35	6	32	51.836426	1.6198883	14	4	0.12121212	6	33	3	4	0.12121212	24	0	10.265817	8.0938578	5.7281432	3.7213438	0	246.26599	18	0	13	0	0	0	2	3	0	0	19	13.336499	9.052042	8.5357466	4.7431822	0	0.52150291	5.2479277	94	2.282238	1.7470716	-1.7470716	0.18967833	0.15872474	57.361778	21.326929	0	8.6190128	12.949531	12.949531	17.440542	10.909853	80.022194	0	0	13.566921	27.270733	0	0.67922336	0.50213856	0.1556212	0.32077667	0.49786144	0.16515546	178.23978	131.7697	40.837654	84.177261	130.64732	43.339603	1.747	-1.7460001	1.747	-1.7460001	0.18946765	0.15864834	0.67922336	0.50213856	0.1556212	0.32077667	0.49786144	0.16515546	178.23978	131.7697	40.837654	84.177261	130.64732	43.339603	0.18946765	0.15864834	14.409972	5.5510206	2.2843544	9.9332924	3.7343075	1.5091115	2.060776	36.821102	20.818897	6.6847854	3	0	0	1	10	40.700764	0	0	5.6825762	160.36742	43.339603	0	1.0426	18.01075	18.471838	47.724434	0	3.185575	32.897186	0	88.215919	18.868406	57.188232	6.4719701	71.586647	3.1243138	18.01075	3.185575	0	107.08433	15.347524	66.223206	66.480003	0.76077384	262.41702	323.70459	1.915	1.4943634	-140.14328	-896.92883	-69.292664	-9.8463402	9.8463402	-0.11325	44.722206	10.356667	-7.5670915	26.276443	0.20582937	-3.0301256	0.21827827	5.5494947	0.80553192	2.1154943	33.843536	1.9230233	-140.52422	-889.99255	-72.046082	-9.71068	9.71068	-0.22002	0.19441682	1983.4366	2.8379643	1.5144279	-128.43646	-875.80591	-93.132507	-9.9166002	9.9166002	-0.25016999	436.79498	268.9473	167.84772	341.78473	95.010269	469.85089	293.0621	101.09957	176.7888	0.61572886	0.38427114	0.78248316	0.21751684	1.0756783	0.67093742	258.96454	1.0632817	0.25763452	2.4863169	1.6093959	1.2619975	231.60938
1	O=C(OCC(C)(COC(=O)N)CCC)N	104	8	0.5	1	4	2.8906834	7.5154071	406	16	0	33	52.877029	1.6023343	18	12	0.375	0	32	2	12	0.375	30	0	9.1161213	6.3284273	4.7389641	2.767767	0	218.25299	15	0	9	0	0	0	2	4	0	0	14	11.897341	6.4831276	6.8936648	2.767767	0	0.54200274	4.8073549	64	4.0607486	1.984036	-1.984036	0.18049696	0.17428946	42.653858	46.96413	0	34.476051	0	0	38.399021	8.701313	46.196667	0	0	27.133842	5.0075121	13.302238	0.68100619	0.38176695	0.17289804	0.31899378	0.61823308	0.14609574	178.99202	100.34158	45.443592	83.842613	162.49306	38.399021	1.983	-1.985	1.983	-1.985	0.18053454	0.1743073	0.68100619	0.38176695	0.17289804	0.31899378	0.61823308	0.14609574	178.99202	100.34158	45.443592	83.842613	162.49306	38.399021	0.18053454	0.1743073	15	7.3024693	7.875	12.235328	5.8626342	6.2404151	4.782083	33.250275	24.105726	5.5078449	2	0	0	2	7	27.133842	0	0	35.484978	134.55084	43.406532	0	0.98339999	65.794373	14.633273	21.999775	41.852516	0	0	0	0	37.736813	114.37646	5.4085798	69.724205	0	0	0	65.794373	37.736813	56.48579	66.652031	104.64	0.761042	262.83463	286.7818	0.73900002	3.8731549	-134.32877	-782.22424	-196.30548	-10.83758	10.83758	1.44354	17.671909	5.4867597	-11.185001	6.3288155	0.00049612304	-4.3941641	0.22094665	2.9991159	0.65696698	2.6357746	17.513817	3.6608641	-134.87112	-772.82074	-168.17625	-10.88435	10.88435	1.54843	0.2037688	2039.792	3.0571225	3.9046483	-123.34972	-763.81348	-185.44389	-9.9796	9.9796	0.94938999	445.2713	320.39157	124.87974	325.67575	119.59554	635.33649	247.88628	195.51184	387.45023	0.71954238	0.28045762	0.73140973	0.26859027	1.4268525	0.5567084	262.36603	1.0388362	0.13256294	2.6849298	1.7353277	0.9775613	210.09375
1	S1c2ccccc2N(CC2CN(C)CC2)c2ccccc12	87	9	0.44444445	0.80000001	5	2.9739356	8.5188513	859	33	12	42	57.180016	1.361429	21	3	0.06666667	12	45	0	3	0.06666667	33	0	13.196538	11.02458	8.5747385	5.3794456	0	297.44598	21	0	18	0	0	0	2	0	0	1	24	14.23384	12.372033	10.309663	7.0244045	1	0.49641782	5.5849624	116	1.5091345	2.0865216	-1.0865215	0.16687803	0.31216666	64.988876	113.60413	0	0	0	0	8.6190128	49.019615	68.780235	0	0	0	0	0	0.97174203	0.38621399	0	0.02825796	0.61378598	0.02825796	296.39285	117.79985	0	8.6190128	187.21202	8.6190128	2.0880001	-1.085	2.0880001	-1.085	0.16666667	0.31244239	0.97174203	0.38621399	0	0.02825796	0.61378598	0.02825796	296.39285	117.79985	0	8.6190128	187.21202	8.6190128	0.16666667	0.31244239	14.583333	6.2456746	2.933454	12.092406	5.127212	2.389652	2.9523969	50.782654	28.537348	8.9663687	0	0	1	0	17	0	0	0	0	267.41278	13.399102	0	2.5959001	6.2486277	0	0	55.318733	4.4107962	35.998657	0	141.14548	18.868406	37.733036	8.8741703	3.1243138	0	10.636578	0	5.513495	160.01389	55.318733	65.11673	7.6799998	0.70036769	305.01187	424.69977	3.9300001	18.849794	-138.52063	-1058.9045	224.23793	-9.9324999	9.9324999	-3.89871	96.264221	12.002352	18.639578	65.280426	0.18265092	-49.391388	0.91753131	5.8231683	0.22228873	12.058094	46.640846	19.148039	-140.22894	-1054.3417	229.11835	-10.46322	10.46322	-4.1335802	4.3132219	3355.5959	3.3587739	19.297392	-128.33516	-1035.1831	216.42902	-10.32428	10.32428	-4.4479299	529.27234	370.01169	159.26065	514.98889	14.283449	772.58441	172.79781	210.75105	599.78662	0.69909507	0.3009049	0.97301304	0.026986955	1.4597106	0.32648182	325.14246	0.98060805	0.18771584	2.8118961	2.2441571	1.2182873	303.32812
1	O=C1NC(CC)(c2ccccc2)C(=O)N1C	210	7	0.42857143	0.75	4	2.5759072	7.7409663	390	28	6	30	46.884197	1.5628066	14	4	0.12903225	6	31	2	4	0.12903225	23	0	9.3575687	7.5938582	5.2740192	3.4713438	0	218.256	16	0	12	0	0	0	2	2	0	0	17	11.759149	8.4746914	7.615026	4.4545069	0	0.56510133	5.0874629	84	2.1926184	1.4930232	-1.4930232	0.21837716	0.21421523	57.361778	21.326929	0	8.6190128	0	12.949531	17.440542	10.909853	80.022194	0	0	13.566921	13.566921	0.13689101	0.7555716	0.50107032	0.11560266	0.24442843	0.49892965	0.12882577	178.23978	118.20278	27.270733	57.660805	117.69779	30.390074	1.492	-1.493	1.492	-1.493	0.21849866	0.21433356	0.7555716	0.50107032	0.11560266	0.24442843	0.49892965	0.12882577	178.23978	118.20278	27.270733	57.660805	117.69779	30.390074	0.21849866	0.21433356	12.456747	4.704	1.9660494	8.71418	3.2041645	1.3125046	1.7451041	34.259102	19.860897	6.1240087	2	0	0	1	10	27.133842	0	0	5.6825762	160.36742	30.390074	0	1.785	18.01075	13.213054	23.862217	0	3.185575	32.897186	0	88.215919	18.868406	57.188232	5.9829702	47.724434	3.1243138	18.01075	3.185575	0	107.08433	10.088739	66.223206	49.41	0.73216534	235.90057	298.09659	1.813	2.5606673	-120.68487	-740.40332	-27.4676	-9.8189602	9.8189602	0.01184	33.112759	8.0891399	-3.1615694	20.15786	0.0091652144	-2.2752151	0.48313078	3.851203	0.2745544	0.52225935	23.319429	2.7198167	-121.03033	-735.20007	-44.906509	-9.7068396	9.7068396	-0.19842	0.31589115	1636.0909	2.7379193	2.5299776	-110.56377	-721.01031	-46.41547	-9.8872995	9.8872995	-0.14106999	425.43399	269.96283	155.47116	358.81244	66.621559	402.78455	232.11844	114.49167	170.66609	0.63455868	0.36544132	0.84340328	0.15659671	0.94676155	0.54560387	245.26602	1.0305728	0.26141188	2.4466622	1.5823816	1.2509406	211.78125
1	Clc1cc2NC(N(C(=O)c2cc1[S+2]([O-])([O-])N)c1ccccc1C)C	252	10	0.5	1	5	3.1432741	8.9023447	1228	44	12	40	75.367348	1.8841838	16	5	0.11904762	12	42	1	5	0.11904762	29	0	14.649399	9.5414515	9.1440392	4.809401	0	365.841	24	0	16	1	0	0	3	3	0	1	26	17.645901	10.861443	11.197396	6.4375238	0	0.43739632	5.7004399	132	1.7961094	1.8889004	-1.8889004	0.15927832	0.1545568	66.335052	51.958118	13.13876	0	0	12.949531	4.1846013	64.213699	66.346657	0	9.0437498	32.016521	13.703812	0	0.81175125	0.55504555	0.13693212	0.18824874	0.44495443	0.051316619	271.03604	185.32445	45.720337	62.854465	148.56606	17.134132	1.8890001	-1.89	1.8890001	-1.89	0.15934357	0.15449736	0.81175125	0.55504555	0.13693212	0.18824874	0.44495443	0.051316619	271.03604	185.32445	45.720337	62.854465	148.56606	17.134132	0.15934357	0.15449736	18.781065	6.9575	3.6183696	16.303976	6.0007377	3.1062284	4.0764952	49.614689	27.325312	9.3198977	3	0	0	2	14	45.583443	0	0	25.817696	207.5618	36.454243	0	2.7404201	34.415749	71.441223	10.193884	0	30.233366	1.5507339	0	109.35971	0	111.31417	9.4238396	72.033905	0	4.6750479	9.9242916	58.316288	105.85911	5.2587838	112.44141	92.5	0.84624225	333.8905	432.31238	2.276	7.4506135	-191.57715	-1351.1362	-40.053589	-9.2208204	9.2208204	-0.95328999	73.617737	12.750412	-7.6639252	42.573662	0.25486138	-6.5706677	1.0074596	4.5950441	1.1625797	12.436297	50.237587	9.9561081	-192.36819	-1334.0863	94.95166	-9.5261002	9.5261002	-1.68171	1.8309374	5702.4414	3.9480646	7.7376232	-173.98537	-1311.3036	-58.559738	-9.2781897	9.2781897	-1.12412	551.90088	293.88443	258.01648	464.61316	87.287727	555.14764	487.65115	35.867947	67.496536	0.5324949	0.4675051	0.84184164	0.15815833	1.0058829	0.88358462	343.17059	1.1531631	0.11667593	3.5050116	1.6956499	1.1972369	317.25
1	O(C)c1ccc2[nH0]3CCN(C)C4=NCCc(c2c1)c34	164	9	0.44444445	0.80000001	5	2.8115346	8.2264423	611	36	9	36	53.272186	1.4797829	17	3	0.07692308	10	39	1	3	0.07692308	28	0	11.310367	9.5604782	6.7442837	3.8415873	0	255.321	19	0	15	0	0	0	3	1	0	0	22	12.982763	10.413849	9.2920246	4.8745747	0	0.53475124	5.4594316	110	1.6315162	1.4063302	-1.4063302	0.10587334	0.25304857	111.34879	73.042252	11.190562	0	0	0	0	47.674564	0	0	0	0	5.6825762	2.503756	0.96744251	0.22216171	0.032557473	0.032557473	0.77783829	0	243.25616	55.860897	8.1863317	8.1863317	195.5816	0	1.408	-1.406	1.408	-1.406	0.10582387	0.25320056	0.96744251	0.22216171	0.032557473	0.032557473	0.77783829	0	243.25616	55.860897	8.1863317	8.1863317	195.5816	0	0.10582387	0.25320056	12.719008	4.7768593	1.8432	9.5310955	3.5173032	1.3386474	1.7644081	41.837482	25.780519	7.3710661	1	0	0	0	11	5.6825762	0	0	0	198.10747	35.551941	0	2.1643701	10.999887	7.3513269	0	36.879158	5.9423227	103.93499	0	57.646656	0	23.683006	7.6433001	0	32.808823	0	11.185751	4.7171016	90.237534	39.207077	68.281059	29.76	0.71506131	251.4425	357.06168	2.122	3.6624002	-134.1479	-909.00519	60.284222	-8.1749296	8.1749296	-0.23005	63.852684	20.217457	3.0722225	38.262474	0.51146811	-5.5333581	0.94803578	3.4843898	0.18251854	0.4288567	35.190254	3.8295438	-134.47752	-906.94037	27.60091	-8.37323	8.37323	-0.43452001	0.42768976	2802.5564	3.3130951	3.4752057	-122.23199	-887.99561	22.647369	-8.2229004	8.2229004	-0.44824001	483.51523	406.87555	76.639664	464.69214	18.823088	572.8808	107.75536	330.2359	465.12543	0.84149486	0.15850517	0.96107036	0.038929671	1.1848247	0.22285827	278.69513	0.99868864	0.027832668	3.360486	1.8707914	0.56063408	255.65625
1	S1c2ccccc2N(c2cc(NC(=O)OCC)ccc12)C(=O)CCN1CCOCC1	156	15	0.46666667	0.875	8	3.5819921	9.5374193	2500	48	12	56	92.138062	1.6453224	26	9	0.15254237	12	59	2	9	0.15254237	45	0	17.79615	13.491199	11.060668	6.1260443	0	428.53299	30	0	22	0	0	0	3	4	0	1	33	20.924074	14.940947	14.652199	7.7315116	1	0.37824166	6.044394	156	1.4211439	3.5140922	-2.5140922	0.10387838	0.14661272	36.395683	161.18895	26.384649	8.6190128	12.949531	0	27.818523	80.022194	44.270424	0	0	13.566921	16.070677	2.6406472	0.83009613	0.36417994	0.075078391	0.16990387	0.63582009	0.094825476	356.88092	156.57086	32.278244	73.046303	273.35635	40.768055	3.5150001	-2.5150001	3.5150001	-2.5150001	0.10384069	0.14671968	0.83009613	0.36417994	0.075078391	0.16990387	0.63582009	0.094825476	356.88092	156.57086	32.278244	73.046303	273.35635	40.768055	0.10384069	0.14671968	23.168043	11.227654	5.8800001	18.743801	9.0133333	4.6944447	5.6314712	65.464615	40.411381	11.784257	3	0	1	1	18	29.637598	0	0	5.6825762	311.08017	54.75145	0	2.4614999	6.2486277	30.58617	45.861992	118.09751	0	3.1014678	0	123.50229	18.868406	97.678017	11.57984	72.848526	0	6.2257819	0	26.280993	142.3707	130.67293	65.545555	72.309998	0.76199353	429.92722	562.38403	2.4630001	15.346269	-228.27713	-1866.1543	71.051613	-9.7090502	9.7090502	-4.03161	120.04135	13.428522	13.193178	76.456169	0.13746706	-48.07719	2.1719592	7.4389396	1.2102017	20.408295	63.262989	16.070835	-230.33421	-1856.7313	88.013512	-10.18367	10.18367	-4.3395	3.6814904	8497.79	4.453084	15.704865	-210.20757	-1829.0204	64.511147	-10.10387	10.10387	-4.4927001	714.78552	492.13477	222.65073	633.42267	81.362839	1729.8538	559.96661	269.48404	1169.8872	0.68850696	0.31149307	0.8861717	0.11382832	2.4201019	0.78340507	442.09586	1.0669978	0.12536076	3.5295107	3.1328595	1.2496699	401.625
1	O=C(NCN1CCOCC1)c1[nH0]cc[nH0]c1	118.5	10	0.5	1	5	3.0992393	7.6620827	496	19	6	31	51.757446	1.669595	15	4	0.125	6	32	1	4	0.125	25	0	8.9785089	6.2675848	5.3158998	1.8720084	0	223.256	16	0	10	0	0	0	4	2	0	0	17	11.217332	6.8115549	7.8601732	2.2415817	1	0.56510133	5.0874629	76	1.6404616	2.5120728	-1.5120728	0.1729122	0.24781926	59.87648	102.09852	17.683336	15.318564	0	8.6190128	12.949531	0	13.566921	0	0	5.6825762	5.8194671	2.503756	0.85427409	0.11294825	0.057373032	0.14572592	0.88705176	0.088352881	208.54382	27.57272	14.005799	35.574345	216.54544	21.568544	2.5139999	-1.512	2.5139999	-1.512	0.17263326	0.24801587	0.85427409	0.11294825	0.057373032	0.14572592	0.88705176	0.088352881	208.54382	27.57272	14.005799	35.574345	216.54544	21.568544	0.17263326	0.24801587	12.456747	6.6666665	4.0767999	9.4856977	4.9760318	2.9973955	2.9500711	33.605896	23.892105	5.9541345	4	0	1	1	8	27.435829	0	0	5.6825762	170.405	19.649082	0	-1.921	21.135065	38.829842	10.999887	96.742424	26.618963	0	0	51.64307	0	0	5.5880899	37.98642	33.57106	18.01075	2.7567475	0	51.64307	102.00121	0	68.550003	0.76115435	244.11816	293.31238	-1.55047	8.1557379	-127.84156	-746.90265	128.95705	-13.23967	13.23967	-4.1582599	51.133747	5.8009806	16.416624	45.594429	0.039461911	-55.737133	1.1195267	2.8399785	1.935999	-4.2606287	29.177805	7.9415245	-128.19402	-744.77448	141.51047	-13.02072	13.02072	-4.2112598	0.85812038	2545.0964	3.376374	8.2339125	-114.69052	-729.15247	126.69592	-13.0436	13.0436	-4.4535398	437.30844	376.12677	61.181683	376.43481	60.873646	945.5827	92.506699	314.94507	853.07599	0.8600949	0.1399051	0.86079931	0.1392007	2.1622787	0.21153651	246.92546	1.0647875	0.11048781	3.1831419	1.2088978	1.0580671	209.67188
1	O=C(C)CCc1ccc2cc(OC)ccc2c1	80	11	0.45454547	0.83333331	6	3.159863	7.8337398	566	23	10	33	41.861649	1.2685348	16	6	0.17647059	11	34	1	6	0.17647059	22	0	10.194812	9.378315	5.749671	4.9331746	1	228.291	17	0	15	0	0	0	0	2	0	0	18	12.250712	10.543606	8.1858721	6.4931664	0	0.54234898	5.1699252	84	1.7782995	1.0210576	-1.0210576	0.12793639	0.34071866	63.556671	46.846992	8.458519	0	0	0	0	58.584419	49.019615	0	0	0	13.566921	2.503756	0.93373924	0.50992119	0.066260755	0.066260755	0.49007878	0	226.46622	123.67471	16.070677	16.070677	118.86218	0	1.022	-1.021	1.022	-1.021	0.12818004	0.34084231	0.93373924	0.50992119	0.066260755	0.066260755	0.49007878	0	226.46622	123.67471	16.070677	16.070677	118.86218	0	0.12818004	0.34084231	13.432098	6.25	3.7288942	9.8559999	4.4889998	2.6327515	2.6025639	38.672688	20.365313	6.9476504	1	0	0	0	13	13.566921	0	0	0	198.16046	19.420795	0	3.3699701	10.999887	5.6876111	23.862217	0	3.185575	54.252274	0	111.00504	18.868406	38.569443	6.9502001	23.862217	10.999887	0	8.4290028	5.1459289	143.59592	5.6876111	68.709885	26.299999	0.68172354	242.5369	334.87326	3.187	3.1876338	-120.60904	-716.55914	-47.700161	-8.4727201	8.4727201	-0.35102001	46.384567	7.6047459	-1.7759411	35.711716	0.0035200692	-1.8771863	0.15764104	3.929055	0.022518812	-1.0221109	37.487659	2.8848114	-120.90625	-712.62372	-45.073639	-8.45963	8.45963	-0.46540001	0.55926353	3379.3601	3.8474488	3.0452437	-113.22076	-704.26752	-48.599529	-8.6085596	8.6085596	-0.48616999	479.72678	311.92648	167.80029	439.62836	40.098408	318.78885	171.3241	144.12617	147.46475	0.65021694	0.34978306	0.91641408	0.083585933	0.66452169	0.3571285	271.58356	0.96287227	0.045782972	3.9456856	1.3068693	0.84425664	237.09375
1	Nc1cccc2c1CN(C)CC2c1ccccc1	179	8	0.5	1	4	2.7856462	8.0732965	555	29	12	37	46.03915	1.2443014	19	3	0.07692308	12	39	0	3	0.07692308	27	0	10.687716	9.6103659	6.4896345	4.9938526	0	239.342	18	0	16	0	0	0	2	0	0	0	20	12.53517	10.957819	8.7540197	6.7828231	1	0.53921634	5.321928	96	1.7492088	2.1571834	-1.1571835	0.16154309	0.28947106	13.173477	100.4118	30.430351	0	0	0	8.6190128	16.671984	85.784325	0	0	0	0	6.6511192	0.94165963	0.41685095	0.025410967	0.058340382	0.58314908	0.032929413	246.47194	109.10743	6.6511192	15.270132	152.63464	8.6190128	2.158	-1.158	2.158	-1.158	0.16126043	0.28929189	0.94165963	0.41685095	0.025410967	0.058340382	0.58314908	0.032929413	246.47194	109.10743	6.6511192	15.270132	152.63464	8.6190128	0.16126043	0.28929189	13.005	5.5510206	2.6592798	9.7979765	4.1064415	1.9407361	2.2352676	43.029068	21.430933	7.4744062	0	0	1	1	15	0	0	0	17.742489	209.80058	6.6995511	0	1.6954	36.0215	0	0	18.439579	9.5567245	32.897186	4.4107962	141.14548	0	21.196325	7.4802098	3.1243138	0	0	13.967521	2.7567475	192.48224	18.439579	32.897186	30.459999	0.65731072	261.74207	364.12305	2.832	9.8368349	-117.821	-829.52124	199.93808	-11.49237	11.49237	-3.6666701	83.255882	7.7608533	18.362471	60.992977	0.033083599	-51.245468	0.36174899	5.5577297	0.34349221	8.5494871	42.630505	8.276557	-117.99633	-822.18787	221.10487	-12.05804	12.05804	-3.7769499	2.57408	2347.1326	3.1315501	10.240446	-108.65983	-812.12061	204.2074	-11.36889	11.36889	-4.1221399	474.96997	345.94592	129.02405	451.51526	23.454716	746.55133	149.40984	216.92189	597.14148	0.72835326	0.27164674	0.95061851	0.049381472	1.5717863	0.31456691	283.80191	0.92700845	0.14093944	2.7245617	1.9930507	1.0228523	258.1875
1	O=C1c2c([nH0](C)c3ccccc32)CCC1C[nH0]1cc[nH0]c1C	231	10	0.5	1	5	3.1311238	8.6304626	997	38	14	41	59.135471	1.4423286	19	4	0.090909094	15	44	1	4	0.090909094	28	0	12.912662	11.162772	7.7477994	5.3694086	0	293.37	22	0	18	0	0	0	3	1	0	0	25	15.26722	12.405413	10.664703	6.7852583	0	0.47938794	5.643856	124	1.4814013	1.4761744	-1.4761744	0.11529333	0.23449168	143.18904	25.592316	11.190562	8.458519	0	0	0	48.405209	36.764713	0	0	5.6825762	13.566921	0	0.93426836	0.35656297	0.065731622	0.065731622	0.64343703	0	273.60037	104.41942	19.249496	19.249496	188.43044	0	1.479	-1.477	1.479	-1.477	0.11494253	0.23425864	0.93426836	0.35656297	0.065731622	0.065731622	0.64343703	0	273.60037	104.41942	19.249496	19.249496	188.43044	0	0.11494253	0.23425864	15.5232	6.1358657	2.6063101	11.126859	4.3223038	1.812894	2.1860759	48.451069	27.008932	8.6899014	2	0	0	0	14	19.249496	0	0	0	225.68301	33.048183	0	3.7540901	0	26.271326	0	0	36.543255	18.868406	0	109.71855	18.868406	84.662781	8.6510496	23.862217	20.583715	4.4107962	8.2702427	4.7171016	161.17784	5.6876111	66.223206	39.82	0.70697534	292.84985	414.96494	2.7179999	5.9793248	-151.9993	-1098.0535	67.79174	-8.6585999	8.6585999	-0.38019001	35.31683	5.8643432	-0.97302634	29.200447	0.060159627	-3.5022542	-0.33969781	4.0487709	0.12764435	-3.5171945	30.173473	5.4325728	-152.33026	-1091.5513	36.11462	-8.6927099	8.6927099	-0.45852	0.53697014	4234.4453	3.7991848	6.0947156	-138.99742	-1074.4459	21.84663	-8.67169	8.67169	-0.4876	529.74121	388.41486	141.32637	490.14206	39.599174	574.46558	208.73906	247.08849	365.72653	0.73321623	0.2667838	0.92524809	0.074751921	1.0844268	0.39403966	323.65512	0.99769807	0.0769061	3.5889602	1.7101971	0.99528861	294.04688
1	O=C(O)CCc1oc(c2ccccc2)c([nH0]1)c1ccccc1	160.5	10	0.40000001	0.66666669	6	3.1838772	8.6423912	1063	30	17	36	53.000793	1.4722443	14	5	0.13157895	17	38	1	5	0.13157895	20	0	11.859674	10.187716	7.0421844	5.7784739	0	292.314	22	0	18	0	0	0	1	3	0	0	24	15.363597	11.949383	10.737184	7.9494896	-1	0.46637034	5.5849624	112	1.6310551	1.3310213	-2.3310213	0.14810178	0.23586595	44.888435	42.653858	6.6995511	21.408051	0	0	0	8.701313	122.54904	0	0	5.6825762	0	29.637598	0.87484896	0.59021431	0.12515102	0.12515102	0.40978572	0	246.90025	166.57053	35.320175	35.320175	115.64989	0	1.329	-2.3310001	1.329	-2.3310001	0.14823176	0.23595023	0.87484896	0.59021431	0.12515102	0.12515102	0.40978572	0	246.90025	166.57053	35.320175	35.320175	115.64989	0	0.14823176	0.23595023	16.84375	8.203125	4.5211182	11.734961	5.6076837	3.0482779	2.9911792	44.521103	20.456898	8.4882832	1	2	0	0	14	32.816418	27.133842	0	0	194.11902	45.319859	0	2.6910701	42.683342	18.249538	23.862217	0	5.0199933	28.375751	0	191.00856	18.868406	0	8.0703001	76.052902	16.78553	0	5.0199933	14.576718	214.16866	1.4640081	0	66.160004	0.7380867	282.22043	396.04291	3.471	25.770178	-158.93282	-1029.0068	-57.212509	-4.4952502	4.4952502	1.56142	43.773659	4.2360458	-3.3987191	31.626549	0.011957489	-67.979477	0.36203963	3.0242662	0.18299854	4.5128002	35.025269	26.837963	-159.27187	-1021.5561	-77.70639	-4.2773399	4.2773399	1.47059	6.2971396	4346.9897	3.8562882	26.320202	-147.07762	-1009.6337	-74.444603	-4.4503298	4.4503298	1.43293	542.13477	302.04764	240.08711	460.07068	82.064079	401.4213	559.64307	61.960518	158.22177	0.55714494	0.44285506	0.84862792	0.1513721	0.74044561	1.0322951	314.22455	1.0372641	0.093946733	3.1088414	2.4060383	0.95288265	281.8125
1	Clc1ccc2NC(=O)CN3CC(OC3(c2c1)c1ccccc1)C	186	8	0.5	1	4	2.7826164	8.8231592	975	45	12	41	65.542336	1.5985935	18	2	0.045454547	12	44	1	2	0.045454547	31	0	13.560756	10.610366	8.1558733	5.4878693	0	329.80701	23	0	18	1	0	0	2	2	0	0	26	16.026733	12.03517	11.092191	7.2540202	1	0.46357921	5.7004399	130	1.7374251	2.5420051	-1.5420051	0.11836016	0.20938601	17.315905	79.758972	13.192325	13.523942	8.6190128	12.949531	0	80.022194	66.346657	0	0	2.503756	13.566921	0.13689101	0.87732482	0.52795506	0.052632891	0.12267516	0.47204494	0.070042267	270.16	162.57643	16.207567	37.776112	145.3597	21.568544	2.5409999	-1.54	2.5409999	-1.54	0.1184573	0.20974027	0.88545561	0.52795506	0.044502128	0.1145444	0.47204494	0.070042267	272.66376	162.57643	13.703812	35.272354	145.3597	21.568544	0.1184573	0.20974027	16.467455	6.3786983	2.8061225	13.223721	5.0677261	2.2113698	2.9136605	49.666275	24.951727	9.0354042	2	0	1	1	17	16.070677	0	0	5.6825762	243.45271	19.649082	0	2.1345999	3.1243138	23.269535	41.330753	36.879158	6.37115	0	0	144.64609	0	75.231407	8.9004402	37.98642	0	0	12.839799	24.268105	141.14548	42.137939	72.474655	42.77	0.76968288	307.93613	428.49725	4.0120001	5.9294319	-172.26692	-1295.4402	155.30096	-12.35263	12.35263	-4.1869702	94.752365	14.454924	10.18587	56.582371	0.21106555	-47.42881	0.12741387	7.7275863	0.80761069	15.649007	46.396503	6.5597911	-171.73453	-1278.3191	174.16815	-12.55516	12.55516	-4.3871298	2.0730388	3495.9167	3.2557466	5.6872954	-157.44057	-1267.4137	142.66373	-12.17348	12.17348	-4.5053301	534.47095	302.3494	232.12157	488.39536	46.075596	768.26978	357.46722	70.227821	410.80258	0.56569844	0.43430156	0.91379213	0.086207859	1.4374398	0.66882437	326.86746	1.0933772	0.65902275	2.1447797	2.0865674	1.7411368	301.64062
1	Fc1cc2C(=O)C(=CN3c2c(OCC3C)c1C1(N)CC1)C(=O)O	269	9	0.44444445	0.80000001	5	2.9192085	8.8024168	1005	46	6	38	66.817886	1.7583654	15	4	0.097560972	6	41	3	4	0.097560972	32	0	12.518649	9.3533716	7.4464426	5.0587306	0	318.30399	23	0	16	0	1	0	2	4	0	0	26	16.516144	10.231687	10.832023	6.0394588	0	0.46357921	5.7004399	136	1.6873773	2.5773697	-2.5773697	0.13410695	0.21125287	56.880215	57.837967	17.479364	8.458519	0	0	25.857038	47.748497	0	0	0	11.908636	13.566921	30.743032	0.69655585	0.38437966	0.20784734	0.30344415	0.61562032	0.09559679	188.40456	103.96709	56.21859	82.07563	166.51311	25.857038	2.5769999	-2.576	2.5769999	-2.576	0.13426465	0.21118012	0.69655585	0.38437966	0.20784734	0.30344415	0.61562032	0.09559679	188.40456	103.96709	56.21859	82.07563	166.51311	25.857038	0.13426465	0.21118012	16.467455	5.5	2.2892821	12.668211	4.1768985	1.7216218	2.3006015	44.126896	23.051105	7.8510394	1	2	1	0	13	40.700764	27.133842	17.742489	17.742489	153.44656	40.828846	0	0.056899998	89.704735	7.151619	27.844185	20.926258	30.233366	3.185575	0	43.978558	37.736813	56.286304	7.5820599	90.407776	25.960001	36.0215	18.782122	11.877766	72.594353	28.077877	33.326015	97.309998	0.83255619	270.48019	382.32135	1.3329999	35.44828	-192.127	-1296.576	-38.17905	-7.1237102	7.1237102	-1.89996	71.461319	10.534152	2.1578381	45.6003	0.2763789	-113.68922	0.56978637	3.627136	0.79333925	10.853568	43.442463	36.236839	-192.30785	-1286.6063	-33.091881	-6.7005401	6.7005401	-2.1586001	9.039422	3818.7576	3.4636979	36.591473	-176.13423	-1266.6852	-56.818199	-6.7653298	6.7653298	-2.36887	503.84027	337.63242	166.20786	327.55527	176.28502	870.07874	428.15143	171.42458	441.92734	0.67011797	0.32988203	0.65011728	0.34988275	1.726894	0.84977609	303.9371	1.1501499	0.080285788	3.02036	1.9712787	0.85581136	276.75
1	OC(COc1ccccc1C1CCCC1)CNC(C)(C)C	68	11	0.45454547	0.83333331	6	3.3556952	8.4694977	1043	25	6	51	65.028328	1.2750652	30	11	0.21153846	6	52	0	11	0.21153846	46	0	13.639554	12.206742	8.1969404	6.7490187	0	292.44299	21	0	18	0	0	0	1	2	0	0	22	15.294683	12.880469	9.955308	7.6161566	1	0.46827638	5.4594316	104	1.7421476	2.5300474	-1.5300475	0.13721122	0.2508803	76.776947	61.798286	18.097254	0	10.324173	0	17.238026	88.1091	54.167339	0	0	0	0	10.271297	0.88766193	0.45295635	0.030498315	0.11233809	0.54704362	0.081839778	298.94894	152.54774	10.271297	37.833496	184.23468	27.562199	2.529	-1.529	2.529	-1.529	0.13720839	0.25114453	0.88766193	0.45295635	0.030498315	0.11233809	0.54704362	0.081839778	298.94894	152.54774	10.271297	37.833496	184.23468	27.562199	0.13720839	0.25114453	17.355371	8.0222225	5.9504132	15.432723	7.0893698	5.2334948	5.209918	54.387791	34.712212	8.7248611	1	0	1	1	17	0	0	5.6825762	5.6825762	269.92688	10.962276	13.566921	2.4458001	54.395866	0	6.4686494	39.365837	3.185575	0	4.4107962	70.572739	75.473625	105.22147	8.5698204	0	54.395866	0	19.308449	0	146.04636	39.365837	99.978043	46.07	0.65353441	336.78241	447.4791	3.6389999	15.95005	-154.39618	-1188.444	44.88887	-11.25334	11.25334	-3.73104	68.358124	15.035542	6.3990731	44.310711	0.0013140425	-45.650673	0.68098235	4.6896024	1.4440534	3.6399763	37.911636	16.109671	-154.89799	-1174.1532	85.156868	-11.13474	11.13474	-4.0260801	3.5608926	4621.7832	3.9754307	15.587162	-144.8085	-1171.4008	57.565739	-11.39135	11.39135	-4.1454201	580.14557	420.29813	159.84747	546.79663	33.348949	1062.934	244.40678	260.45065	818.52716	0.72447008	0.27552992	0.94251621	0.057483763	1.8321848	0.42128527	369.1102	0.90614146	0.070056163	3.8120296	1.9015424	1.0089728	322.73438
1	CN(C)CCN2C(=O)c1ccccc1N(C)c3ccccc23	116	13	0.46153846	0.85714287	7	3.4546354	9.1090279	1719	42	12	50	75.160156	1.5032032	24	6	0.11320755	12	53	0	6	0.11320755	40	1	15.634935	12.568549	10.162533	6.6318808	0	366.509	26	0	21	0	0	0	3	1	0	1	29	17.93251	14.070704	12.741515	8.3409014	1	0.42228913	5.8579812	138	1.3653133	2.5704641	-1.5704641	0.13554333	0.24921916	95.18766	126.70535	0	0	10.324173	0	8.6190128	61.274521	44.270424	0	17.742489	0	0	7.7675405	0.92817599	0.35240141	0.020886594	0.071824037	0.64759856	0.050937444	345.18045	131.05498	7.7675405	26.710726	240.8362	18.943186	2.575	-1.569	2.575	-1.569	0.13514563	0.24920331	0.92817599	0.35240141	0.020886594	0.071824037	0.64759856	0.050937444	345.18045	131.05498	7.7675405	26.710726	240.8362	18.943186	0.13514563	0.24920331	19.322235	9	4.54321	15.666447	7.2321868	3.6275072	4.3577948	59.965031	32.476967	10.711948	2	0	1	1	20	17.742489	0	0	0	298.37936	13.399102	13.566921	2.362684	31.633854	0	6.4686494	121.41941	3.185575	3.1014678	0	123.50229	56.605217	37.733036	10.41505	3.1243138	56.444584	6.2257819	26.25597	5.513495	180.10751	73.758316	32.21954	51.700001	0.72217035	371.89117	507.51044	3.651	17.997837	-179.8412	-1412.4098	195.04745	-10.00539	10.00539	-3.9518299	96.459885	9.4838009	19.83304	73.370033	0.25757346	-53.072678	1.1850948	6.980319	0.43994108	5.1830635	53.536995	18.460426	-181.63222	-1401.4814	214.4218	-10.55119	10.55119	-4.2146502	3.7861962	7082.4272	4.3959093	18.037966	-165.49803	-1382.0688	201.64809	-10.41012	10.41012	-4.4583502	637.66284	426.40869	211.25412	583.4809	54.181934	1098.0024	331.45773	215.15459	766.54468	0.66870558	0.33129439	0.91503042	0.084969565	1.7219169	0.5198009	394.32059	1.0113645	0.1090036	3.7208436	2.2272043	1.2284623	362.39062
1	O=C(CC)C(CC(N1CCOCC1)C)(c1ccccc1)c1ccccc1	75	10	0.5	1	5	3.0850382	9.1704235	1489	44	12	56	71.963234	1.2850578	30	9	0.15517241	12	58	1	9	0.15517241	45	0	15.90999	14.593493	9.748436	7.9711795	0	352.49799	26	0	23	0	0	0	1	2	0	0	28	18.407566	16.12311	12.680706	9.9535255	1	0.41210872	5.8073549	132	1.8607258	2.7239947	-1.7239947	0.12802343	0.21380441	60.056488	114.09088	34.84317	0	0	0	8.6190128	23.164757	141.29672	0	0	0	13.566921	2.503756	0.93798769	0.45343694	0.040364213	0.062012319	0.54656309	0.021648103	373.452	180.53215	16.070677	24.68969	217.60954	8.6190128	2.727	-1.723	2.727	-1.723	0.12797946	0.21416135	0.93798769	0.45343694	0.040364213	0.062012319	0.54656309	0.021648103	373.452	180.53215	16.070677	24.68969	217.60954	8.6190128	0.12797946	0.21416135	20.727041	9.9722996	4.716269	16.487238	7.855094	3.6889985	4.9811082	63.18779	36.990211	10.770052	2	0	1	0	22	16.070677	0	0	0	344.35144	8.458519	0	2.6454999	3.1243138	5.6876111	38.844074	78.731674	6.37115	0	0	176.43184	37.736813	66.652031	10.45567	37.98642	0	0	10.353119	0	214.16866	84.419281	66.652031	30.74	0.66222155	398.14169	532.29614	4.8070002	9.9935713	-182.05493	-1586.5363	121.06002	-11.80841	11.80841	-3.8436899	105.17052	11.493199	19.421396	80.166565	0.34886324	-44.244709	0.88113254	14.816075	0.78445518	-2.5353084	60.745171	10.582032	-182.45447	-1559.9764	179.38498	-11.65504	11.65504	-4.2329702	2.7313182	4988.3379	3.7618337	10.365882	-170.40497	-1561.868	125.17131	-11.98988	11.98988	-4.3124199	614.76025	435.59946	179.16078	582.48914	32.271088	1187.8796	308.69403	256.43866	879.18567	0.70856804	0.29143196	0.94750625	0.052493781	1.932265	0.5021373	406.03064	0.94093555	0.28726962	3.0080864	2.1302376	1.6122602	374.625
1	Nc1[nH0]c(N)c(N=Nc2ccccc2)cc1	139	10	0.5	1	5	3.0658798	7.6640801	485	20	12	27	40.664825	1.5061047	11	4	0.14285715	12	28	1	5	0.17857143	15	0	8.5377932	6.0414519	4.7431445	3.0713673	0	213.244	16	0	11	0	0	0	5	0	0	0	17	11.380469	7.2591486	7.7540202	4.4663267	0	0.56510133	5.0874629	78	1.695751	1.3912907	-1.3912907	0.095639333	0.20610604	0	36.557255	63.556728	0	0	0	0	49.019615	36.764713	18.842079	0	5.6825762	13.302238	0	0.91514224	0.5525136	0.08485774	0.08485774	0.44748637	0	204.74039	123.61122	18.984816	18.984816	100.11398	0	1.39	-1.393	1.39	-1.393	0.095683455	0.20603015	0.91514224	0.5525136	0.08485774	0.08485774	0.44748637	0	204.74039	123.61122	18.984816	18.984816	100.11398	0	0.095683455	0.20603015	12.456747	6.0743804	3.7692308	7.9856496	3.7650545	2.2774293	1.8791503	32.194721	13.345277	6.11373	3	0	0	2	7	24.524654	0	0	35.484978	110.65946	35.780228	0	2.6614001	65.794373	16.78553	0	0	0	33.326015	0	123.50229	0	10.169335	6.36798	0	50.111546	0	0	10.169335	189.29666	0	0	89.650002	0.74016219	223.7252	288.1044	2.1440001	3.8693881	-112.42004	-664.74457	109.91294	-8.382	8.382	0.22041	69.213531	20.36986	-2.3035893	30.83769	0.068453163	-2.5480204	0.3475883	2.6718662	0.75526029	14.918073	33.141281	3.9009273	-112.5865	-663.61597	89.036263	-8.5586395	8.5586395	0.01561	0.531443	1613.2545	2.7505088	3.8229055	-98.960144	-643.86481	96.643089	-8.26441	8.26441	0.073339999	413.23972	256.2471	156.9926	385.34454	27.895168	356.18347	218.69069	99.254509	137.4928	0.62009317	0.37990686	0.93249643	0.067503601	0.86192948	0.52921027	238.11887	1.0336753	0.31449091	2.3541236	1.6088928	1.3201805	206.29688
1	O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1	295	8	0.5	1	4	2.7179372	8.2504387	617	32	12	31	47.957176	1.5470057	12	2	0.060606062	12	33	2	2	0.060606062	19	0	10.089999	8.2735023	5.9796157	4.5713673	0	252.27299	19	0	15	0	0	0	2	2	0	0	21	13.294683	9.8804693	9.2320175	6.4990187	0	0.51875818	5.3923173	102	1.8609511	1.7174132	-1.7174132	0.18861255	0.18423699	0	42.653858	0	17.238026	0	12.949531	17.440542	4.4170794	122.54904	0	0	13.566921	13.703812	0.13689101	0.76375902	0.63098365	0.11202528	0.23624095	0.36901638	0.12421568	186.858	154.37375	27.407623	57.797699	90.28196	30.390074	1.7180001	-1.716	1.7180001	-1.716	0.18859139	0.18414919	0.76375902	0.63098365	0.11202528	0.23624095	0.36901638	0.12421568	186.858	154.37375	27.407623	57.797699	90.28196	30.390074	0.18859139	0.18414919	13.959184	5.7800002	2.4921579	8.988946	3.6209722	1.5277853	1.7130907	38.205517	16.354485	7.2331095	2	0	0	2	13	27.133842	0	0	11.365152	162.50203	30.390074	0	2.0811	36.0215	10.088739	23.862217	0	6.37115	0	0	176.43184	0	23.862217	7.0455399	47.724434	0	36.0215	6.37115	0	176.43184	10.088739	0	58.200001	0.74600089	244.6557	338.16718	2.4489999	3.0405533	-136.11058	-876.40692	10.44578	-9.7632103	9.7632103	-0.048489999	50.025269	7.2762289	-5.3392892	28.332325	0.0087662311	-5.1676979	0.84621894	5.9806018	0.40143511	7.5811286	33.671616	3.3976257	-136.37045	-870.2019	-6.8290401	-9.6500196	9.6500196	-0.24424	0.41781211	2201.2744	2.9539402	3.0657759	-124.59151	-856.07031	-15.70159	-9.9158897	9.9158897	-0.22134	454.96591	241.19012	213.77579	366.76428	88.201645	414.36465	366.83926	27.414339	47.525387	0.53012788	0.46987209	0.80613571	0.19386429	0.91075975	0.80630052	264.69534	1.0363612	0.27052799	2.4464762	1.8259318	1.2724686	243.42188
1	Clc1ccc(OC(C)(C)C(=O)NC(=O)NCN2CCOCC2)cc1	100	15	0.46666667	0.875	8	3.6364563	8.8422804	1572	32	6	47	80.26886	1.7078482	23	10	0.20833333	6	48	2	10	0.20833333	40	0	14.611821	10.344935	8.1963739	4.0713673	0	356.82999	24	0	16	1	0	0	3	4	0	0	25	17.57914	11.173362	11.36501	4.9216685	1	0.42571631	5.643856	118	1.6931586	3.0455627	-2.0455627	0.15034187	0.1837144	56.496712	98.076508	17.683336	8.6190128	17.238026	0	30.390074	86.514969	29.581947	13.566921	13.566921	0.13689101	0.13689101	5.0075121	0.85966265	0.39391476	0.014008154	0.14033736	0.60608524	0.12632921	324.10632	148.51205	5.2812943	52.909393	228.50368	47.628101	3.046	-2.046	3.046	-2.046	0.15036114	0.18377322	0.85966265	0.39391476	0.014008154	0.14033736	0.60608524	0.12632921	324.10632	148.51205	5.2812943	52.909393	228.50368	47.628101	0.15036114	0.18377322	20.313601	9.6297579	7.0387812	17.186457	8.0847111	5.8767118	5.7894802	52.184238	33.951759	9.1990967	3	0	1	2	14	29.637598	0	0	11.365152	265.65906	41.352348	0	0.2221	50.145702	10.088739	34.862103	96.742424	0	0	0	74.073341	0	134.90631	8.9556103	61.848633	10.999887	36.0215	5.2434282	3.5006065	70.572739	106.83116	105.80067	81.099998	0.78724623	377.01572	453.26349	1.624	26.089798	-200.93073	-1369.5945	51.421619	-11.11891	11.11891	-4.46842	76.401154	10.973018	8.1438589	47.011364	0.1358421	-63.459003	0.83014405	5.6706195	2.292268	11.780165	38.867504	26.095371	-200.69362	-1355.1381	67.120506	-11.16	11.16	-4.5202899	2.3787887	10092.682	5.3182974	25.418104	-183.04118	-1336.9347	37.664379	-10.87239	10.87239	-4.72508	621.5683	400.14835	221.41997	569.48303	52.085308	1218.8518	453.02527	178.72838	765.8266	0.64377213	0.3562279	0.91620338	0.083796591	1.9609299	0.72884226	377.93976	1.0693038	0.04307783	4.8769484	1.2745171	1.0122204	333.70312
1	O=C1NCNC(=O)C1(CC)c1ccccc1	281	7	0.42857143	0.75	4	2.5213044	7.750102	385	29	6	30	46.884197	1.5628066	14	3	0.096774191	6	31	2	3	0.096774191	23	0	9.1174612	7.3009648	5.336699	3.7213438	0	218.256	16	0	12	0	0	0	2	2	0	0	17	11.596012	8.181798	7.7143793	4.7431822	0	0.56510133	5.0874629	82	2.2089972	1.6331298	-1.6331298	0.14812925	0.20670059	21.326929	47.541039	0	17.238026	25.899061	0	0	10.909853	80.022194	0	0	0	27.133842	0.27378201	0.76857865	0.51375031	0.11898524	0.23142134	0.48624972	0.11243609	177.03804	118.33968	27.407623	53.306686	112.00506	25.899061	1.633	-1.6339999	1.633	-1.6339999	0.14819351	0.20685434	0.76857865	0.51375031	0.11898524	0.23142134	0.48624972	0.11243609	177.03804	118.33968	27.407623	53.306686	112.00506	25.899061	0.14819351	0.20685434	12.456747	5.1041665	2.0799999	8.71418	3.4767408	1.3885763	1.8935591	34.259102	18.540897	6.1460733	2	0	0	2	10	27.133842	0	0	11.365152	151.25847	25.899061	0	0.53789997	36.0215	10.517568	47.724434	18.01075	3.185575	0	0	88.215919	18.868406	33.326015	5.9563398	47.724434	0	36.0215	3.185575	0	107.08433	28.528318	33.326015	58.200001	0.73615551	230.34473	296.48083	1.483	3.7058454	-120.70316	-751.04071	-37.144539	-9.45679	9.45679	0.41187	46.973854	7.6099439	-2.2361431	26.81883	0.20080906	-3.4526451	-0.021664003	6.0290532	1.001171	6.3368793	29.054974	2.7512362	-121.01183	-743.88062	-35.035671	-9.4124002	9.4124002	0.10631	0.44958869	1519.1545	2.6382618	3.6478603	-110.54747	-732.79413	-47.50861	-9.5508299	9.5508299	0.25415	413.64734	264.26636	149.38097	349.22299	64.424339	431.54697	244.0885	114.88539	187.45847	0.63886875	0.36113122	0.844253	0.15574703	1.0432727	0.59008843	235.38457	1.0388505	0.20973089	2.3980608	1.5758444	1.0982251	210.09375
1	[S+2]([O-])([O-])(N(CCC)CCC)c1ccc(cc1)C(=O)O	198	10	0.5	1	5	3.1189888	8.1992311	728	29	6	37	61.585407	1.6644704	18	9	0.24324325	6	37	1	9	0.24324325	30	0	11.94278	8.6378279	7.6863794	4.4855809	0	284.35599	19	0	13	0	0	0	1	4	0	1	19	14.466255	9.3889055	8.9290876	5.3805399	-1	0.48546076	5.2479277	90	2.618134	1.0881455	-2.0881455	0.2594271	0.2608211	94.330818	31.770042	0	0	0	4.1846013	0	53.102997	54.89798	0	0	32.016521	0	27.133842	0.78706414	0.56197262	0.19886699	0.21293586	0.43802738	0.014068875	234.10184	167.15134	59.150364	63.334965	130.28546	4.1846013	1.089	-2.0869999	1.089	-2.0869999	0.25895315	0.26114041	0.78706414	0.56197262	0.19886699	0.21293586	0.43802738	0.014068875	234.10184	167.15134	59.150364	63.334965	130.28546	4.1846013	0.25895315	0.26114041	17.052631	7.6952662	4.5	15.483842	6.9478073	4.0449853	5.6620393	42.090275	30.049726	7.4891977	2	2	0	0	12	59.150364	27.133842	0	0	200.66002	24.814108	0	0.86080003	42.683342	51.154255	6.6407428	36.879158	27.047791	1.5507339	0	70.572739	37.736813	66.652031	7.0113301	114.71725	1.5185606	1.5507339	3.185575	0	108.30955	38.343163	73.29277	77.510002	0.78608406	297.4368	361.7374	2.3599999	18.786802	-155.98389	-1002.084	-177.35608	-5.3457699	5.3457699	2.0787699	19.24033	5.6916409	-8.5322618	19.946985	0.0036681856	-59.147614	0.010405753	2.4794171	0.45873818	-8.8917866	28.479246	17.64187	-157.73102	-987.97467	-31.970221	-5.0926499	5.0926499	0.91058999	4.0415659	3406.3291	3.4610837	18.771143	-144.95978	-973.77301	-184.54247	-5.02981	5.02981	2.1013701	504.57611	296.10284	208.4733	388.90671	115.66941	322.45599	435.08377	87.629539	112.62778	0.58683479	0.41316521	0.77075922	0.22924075	0.63906312	0.86227578	309.8045	1.0871435	0.13052209	2.9780934	1.939191	1.0759208	261.5625
1	O=C(O)CCC(NC(=O)c1ccccc1)C(=O)N(CCC)CCC	142	11	0.45454547	0.83333331	6	3.2849662	8.9121704	1404	32	6	49	73.965729	1.5095047	25	14	0.2857143	6	49	3	14	0.2857143	40	0	14.286949	11.706742	8.3366079	6.1253738	0	333.40799	24	0	18	0	0	0	2	4	0	0	24	17.949383	12.664926	11.489601	7.2138734	-1	0.41381684	5.5849624	108	2.6908305	1.8350139	-2.8350139	0.13767421	0.19393897	120.07864	25.592316	3.1459606	8.6190128	12.949531	12.949531	0	59.31506	74.260063	0	0	0	27.133842	27.270733	0.78373158	0.50625443	0.14651878	0.21626841	0.4937456	0.069749631	291.01105	187.97971	54.404575	80.303635	183.33499	25.899061	1.8380001	-2.8369999	1.8380001	-2.8369999	0.13764963	0.19386676	0.78373158	0.50625443	0.14651878	0.21626841	0.4937456	0.069749631	291.01105	187.97971	54.404575	80.303635	183.33499	25.899061	0.13764963	0.19386676	22.041666	12.368889	8.297143	16.796398	9.3058052	6.1851621	6.5126672	53.757824	33.802174	9.3679571	2	2	0	1	15	54.267685	27.133842	0	5.6825762	250.60045	40.607563	0	0.9637	60.694096	15.105889	51.706402	36.879158	27.047791	0	0	88.215919	75.473625	66.652031	8.9099197	114.26999	3.1243138	18.01075	7.1675434	0	163.68954	48.860733	66.652031	89.540001	0.71874344	371.3147	463.87625	2.7160001	19.145958	-188.49585	-1381.2181	-184.90569	-4.41606	4.41606	1.86759	44.487644	8.2252893	-3.1396286	34.944069	0.12306605	-65.538239	0.87635356	4.6178336	0.97550333	-4.2989664	38.083694	19.793066	-189.07916	-1361.6066	-161.27943	-4.3334899	4.3334899	1.68582	4.6091304	5415.707	4.0303202	19.531393	-174.32924	-1356.9994	-197.21388	-4.4342399	4.4342399	1.75238	622.52582	372.4859	250.03993	504.87729	117.64854	684.62909	709.36328	122.44596	24.734224	0.59834611	0.40165392	0.81101418	0.18898579	1.0997601	1.1394922	389.06949	0.98296076	0.097771756	3.5155835	2.3490324	1.0992694	339.1875
1	O=C1N(CC(N(C)C)C)c2ccccc2Nc2[nH0]cccc21	122	9	0.44444445	0.80000001	5	2.9409165	8.6720209	942	40	12	43	63.603851	1.4791594	21	6	0.13333334	12	45	1	6	0.13333334	32	0	13.128585	10.825909	7.5063372	4.2682905	0	297.38199	22	0	17	0	0	0	4	1	0	0	24	15.68987	12.120955	10.575387	5.7103434	1	0.46637034	5.5849624	116	1.8269314	2.6852579	-1.6852578	0.12968044	0.20071757	36.241623	136.82397	22.955536	0	0	12.949531	8.6190128	67.767296	24.509808	0	0	5.8194671	13.566921	0	0.87561262	0.33914173	0.058879882	0.12438736	0.66085827	0.065507479	288.29822	111.66349	19.386389	40.954933	217.58968	21.568544	2.6849999	-1.687	2.6849999	-1.687	0.12960894	0.20035566	0.87561262	0.33914173	0.058879882	0.12438736	0.66085827	0.065507479	288.29822	111.66349	19.386389	40.954933	217.58968	21.568544	0.12960894	0.20035566	16.84375	7.2664361	3.5916824	12.073415	5.1187148	2.4982982	2.8091075	49.124653	29.195347	8.6745024	2	0	1	1	13	19.249496	0	0	5.6825762	241.56544	37.539196	0	1.3184	6.2486277	40.055065	3.9819686	18.439579	27.047791	65.794373	0	123.07346	0	41.167431	8.79109	26.98653	16.78553	3.1243138	7.1675434	25.852165	123.07346	23.698362	99.120392	49.669998	0.70037603	329.25317	424.60333	1.978	12.460068	-156.36037	-1192.3802	202.11404	-11.56705	11.56705	-3.4405401	125.69235	36.406181	6.4416099	71.602554	0.040402491	-41.814789	2.1024263	10.10398	4.1611876	5.4368029	65.160942	13.236714	-156.66783	-1181.0081	217.36205	-11.64138	11.64138	-3.7704699	3.4870276	3305.9541	3.3341956	11.606096	-141.93654	-1160.199	177.75777	-11.0244	11.0244	-3.8182499	518.36005	393.51321	124.84683	495.40887	22.951159	1056.5829	210.61661	268.66638	845.96637	0.75915033	0.24084964	0.95572352	0.04427648	2.0383186	0.40631336	320.17795	0.99562919	0.1098929	2.8056612	2.3694201	0.93007946	298.6875
1	OC(c1[nH0]cccc1)(c1[nH0]cccc1)C=1C=CC(C=1)=C(c1[nH0]cccc1)c1[nH0]cccc1	146.5	12	0.5	1	6	3.4327202	9.7496452	2739	54	24	52	73.602341	1.4154296	20	6	0.10714286	24	56	3	7	0.125	29	0	17.205723	14.969655	10.293564	8.1427345	0	416.48398	32	0	27	0	0	0	4	1	0	0	36	21.804909	17.97648	15.765005	11.632011	0	0.36708876	6.1699252	172	1.3504215	2.1196344	-2.1196344	0.099814191	0.1756178	69.1922	107.84054	0	0	10.324173	0	0	114.71121	73.529427	0	0	0	22.730305	7.7675405	0.89947677	0.53863817	0.075100198	0.10052322	0.46136183	0.025423024	365.27338	218.73848	30.497845	40.822018	187.35692	10.324173	2.1210001	-2.122	2.1210001	-2.122	0.099952854	0.17530632	0.89947677	0.53863817	0.075100198	0.10052322	0.46136183	0.025423024	365.27338	218.73848	30.497845	40.822018	187.35692	10.324173	0.099952854	0.17530632	23.728395	11.16	5.1775441	15.646478	7.2509937	3.3290453	3.5453908	66.057861	27.14414	12.609984	5	0	0	1	23	22.730305	0	0	0	324.95105	26.798204	13.566921	4.62959	25.385227	67.14212	0	3.185575	11.02699	6.37115	0	333.50519	0	0	12.22468	0	92.527344	3.185575	17.39814	0	333.50519	0	0	71.790001	0.7114343	406.0954	585.41455	3.3150001	2.8067498	-211.41048	-1778.39	181.75545	-8.8611698	8.8611698	-0.78505999	126.73009	28.539785	1.3961374	73.53833	0.069529377	-6.2105432	-1.9540868	10.306157	2.4186845	16.230381	72.142197	2.857831	-211.64175	-1765.6378	153.07751	-8.9246502	8.9246502	-0.64640999	0.34747925	7810.9941	4.3306589	2.2640293	-192.76315	-1741.651	154.18678	-8.8985796	8.8985796	-0.84814	721.26703	452.8201	268.44693	678.62561	42.641449	960.43146	569.64435	184.37318	390.78705	0.62781203	0.372188	0.94087982	0.059120197	1.3315892	0.78978294	444.69284	0.99820155	0.24144027	3.7458425	2.2868514	1.8405786	417.23438
1	O=C(NC(=O)c1ccccc1O)C	148	7	0.42857143	0.75	4	2.6305771	7.0945959	252	16	6	21	34.954453	1.6644977	8	4	0.19047619	6	21	2	4	0.19047619	13	0	7.0341458	5.309401	3.6897228	2.5773504	0	178.16699	13	0	9	0	0	0	1	3	0	0	13	9.8449354	6.1378284	6.1090608	3.5605135	-1	0.6193822	4.7004399	60	2.4162898	1.0387288	-2.0387287	0.24777551	0.40641826	33.752377	17.061544	0	8.6190128	12.949531	12.949531	0	0	49.019615	8.458519	0	0	27.270733	13.566921	0.63660485	0.53534973	0.22236943	0.36339515	0.46465027	0.14102572	116.91106	98.315788	40.837654	66.736717	85.331993	25.899061	1.0369999	-2.0380001	1.0369999	-2.0380001	0.24783029	0.40677133	0.63660485	0.53534973	0.22236943	0.36339515	0.46465027	0.14102572	116.91106	98.315788	40.837654	66.736717	85.331993	25.899061	0.24783029	0.40677133	11.076923	5.0242214	3.3240998	7.3986311	3.2291043	2.0669146	1.8377655	24.680344	12.279656	4.7325702	2	1	0	1	6	40.700764	13.566921	0	5.6825762	94.850967	34.357582	0	1.1066999	18.01075	10.517568	66.545563	0	27.047791	0	0	70.572739	0	33.326015	4.4721699	90.407776	0	18.01075	3.185575	0	70.572739	10.517568	33.326015	69.230003	0.79209298	183.64778	224.93193	0.99299997	2.4479883	-105.47725	-508.92282	-132.20889	-3.88658	3.88658	4.01263	35.340187	7.8614011	-14.204965	20.838116	0.00075415598	-45.412304	-0.37500736	4.17835	2.2840097	2.8365736	35.043079	2.7162476	-105.76331	-506.04144	-129.65587	-3.65259	3.65259	4.0654898	0.94160134	1288.8102	2.6895576	2.2231562	-96.918671	-497.52762	-145.07127	-3.93156	3.93156	3.93645	366.92334	200.79036	166.13298	254.26715	112.65619	208.2196	338.57901	34.657375	130.35942	0.54722703	0.452773	0.69297075	0.30702922	0.56747442	0.92275137	191.10207	1.0746101	0.0095482199	2.8226902	1.3551102	0.27581915	165.79688
1	O=C(N1CCN(CC1)C(=O)COc1ccc(cc1OC)CCC)COc1ccc(cc1OC)CCC	128	23	0.47826087	0.91666669	12	4.2209134	9.9983673	5174	55	12	74	107.96259	1.458954	38	18	0.23684211	12	76	2	18	0.23684211	62	0	21.879086	18.53517	12.635211	8.3044949	0	498.62	36	0	28	0	0	0	2	6	0	0	38	25.915638	19.93251	17.481426	9.9798594	0	0.32203031	6.2479277	176	1.339977	3.1715949	-3.1715949	0.078792587	0.10888291	162.48001	102.36926	63.736664	0	25.899061	0	0	70.839325	79.407791	0	0	0	27.133842	10.015024	0.88364989	0.34582499	0.0685554	0.11635014	0.65417504	0.047794741	478.83307	187.39598	37.148865	63.047928	354.48502	25.899061	3.1760001	-3.1719999	3.1760001	-3.1719999	0.078715362	0.10876419	0.88364989	0.34582499	0.0685554	0.11635014	0.65417504	0.047794741	478.83307	187.39598	37.148865	63.047928	354.48502	25.899061	0.078715362	0.10876419	30.540167	16.184	9.3134766	24.504416	12.89925	7.3885803	8.7802382	81.630135	55.081867	14.036233	2	0	0	0	22	27.133842	0	0	0	417.95074	69.748161	0	3.73734	43.99955	16.766195	47.724434	115.61083	6.37115	108.50455	0	105.85911	37.736813	87.62574	13.8128	47.724434	50.24818	0	27.344862	0	181.33273	126.1284	137.41977	77.540001	0.71066594	541.88098	701.6236	3.6454799	8.6597786	-279.4238	-2389.5718	-178.07211	-8.9722795	8.9722795	-0.0026700001	117.74568	23.592762	7.5655437	79.777153	0.099482641	5.5632539	1.6558274	8.3835793	1.8194981	4.2368751	72.211609	7.318789	-280.35266	-2372.2383	-176.70049	-8.9257698	8.9257698	-0.27963001	1.7091564	19777.898	6.2980371	8.0024652	-259.71768	-2352.6567	-186.81883	-9.0973597	9.0973597	-0.11121	910.18011	689.32391	220.85622	814.73535	95.444748	2189.2927	700.55591	468.46768	1488.7368	0.7573489	0.2426511	0.89513642	0.10486358	2.4053402	0.76968932	571.06494	0.99655485	0.061810628	6.1412883	2.6577024	1.5268313	500.34375
1	O=CC(O)=CC1=CCC2CCC11CC3CCC(C(=O)NC(C)(C)C)C3(C)CCC21	257	13	0.46153846	0.85714287	7	3.4027772	9.4401331	2061	57	0	66	85.328941	1.2928628	37	10	0.14492753	0	69	4	11	0.1594203	65	0	18.462017	16.698307	11.474566	10.311132	1	399.57498	29	0	25	0	0	0	1	3	0	0	32	21.026733	17.319626	13.58812	10.96451	0	0.38828552	6	166	1.5831908	2.0702481	-2.0702481	0.10866507	0.17233315	136.49236	8.5307722	12.723906	27.123898	23.273705	0	0	140.31699	31.002581	0	0	0	27.133842	7.9044313	0.85932058	0.49784467	0.084530912	0.14067945	0.50215536	0.056148529	356.19049	206.35783	35.038273	58.311977	208.14462	23.273705	2.0699999	-2.0699999	2.0699999	-2.0699999	0.10869565	0.17246377	0.85932058	0.49784467	0.084530912	0.14067945	0.50215536	0.056148529	356.19049	206.35783	35.038273	58.311977	208.14462	23.273705	0.10869565	0.17246377	22.203125	7.8477507	3.8628571	19.305647	6.7879353	3.3283064	4.5188093	72.177338	43.024658	11.450716	3	0	0	2	23	27.133842	0	0	5.6825762	308.81992	21.408051	13.566921	5.1009998	18.01075	5.2587838	67.869652	25.385227	17.643185	8.4290028	0	35.286369	150.94725	133.30406	11.41905	47.724434	0	61.039162	8.4290028	0	186.23361	5.2587838	153.44928	66.400002	0.68372989	414.50247	584.40479	4.4130001	2.8697095	-211.59964	-1962.5793	-123.23533	-9.0929604	9.0929604	-0.42030001	105.92899	22.760418	-1.4962188	53.273136	0.01164607	-6.6490908	0.16736242	10.596048	0.53809726	19.120382	54.769356	2.2550056	-212.22607	-1933.9945	-76.93615	-9.4801302	9.4801302	-0.34584001	0.35693198	7329.3008	4.2828426	2.5334969	-198.48428	-1934.8885	-111.57377	-9.2069397	9.2069397	-0.40979999	651.6712	475.57971	176.09151	570.28601	81.385185	984.45001	364.5094	299.48822	619.94061	0.72978473	0.27021524	0.87511313	0.12488689	1.5106544	0.5593456	445.64777	0.96647012	0.11058997	3.7878995	1.923547	1.2596686	413.4375
1	[S+2]1([O-])([O-])N(CCCC1)c1ccc([S+2]([O-])([O-])N)cc1	180	9	0.44444445	0.80000001	5	2.9880543	8.0293207	607	28	6	32	61.477749	1.9211797	14	3	0.090909094	6	33	0	3	0.090909094	27	0	11.244875	6.1378284	8.594429	3.3213673	0	290.36401	18	0	10	0	0	0	2	4	0	2	19	13.388906	6.8115549	8.3054781	4.1329932	0	0.52150291	5.2479277	96	1.9363408	1.4588318	-1.4588318	0.19316846	0.16671957	96.252678	17.061544	8.5307722	10.677375	0	4.1846013	0	28.593189	24.509808	0	9.0437498	64.033043	0	0	0.74050558	0.47997773	0.24357653	0.25949442	0.52002227	0.015917884	194.66911	126.17979	64.033043	68.217651	136.70697	4.1846013	1.4579999	-1.459	1.4579999	-1.459	0.19341564	0.16655244	0.74050558	0.47997773	0.24357653	0.25949442	0.52002227	0.015917884	194.66911	126.17979	64.033043	68.217651	136.70697	4.1846013	0.19341564	0.16655244	14.409972	5.1747918	3.3217993	14.966059	5.386899	3.4638455	4.4789252	38.143101	29.576899	6.8653731	4	0	0	1	9	64.033043	0	0	20.13512	137.11963	26.910769	0	0.264	32.809994	96.343376	13.281486	35.673141	0	1.5507339	0	70.572739	37.736813	2.7567475	6.8182001	96.343376	0	3.0692947	0	34.048183	108.30955	35.673141	13.281486	97.540001	0.90016246	262.88678	322.56845	-0.38800001	4.1958861	-154.22017	-946.18085	-101.47634	-10.39702	10.39702	-1.11614	19.580055	4.8244247	-9.2006617	13.969905	0.015799036	-20.236456	0.39962649	1.8286147	1.9486587	-1.4583139	23.170567	7.5383554	-157.19862	-934.24921	158.0551	-10.31414	10.31414	-2.2254801	2.790704	3530.8018	3.487107	5.6695442	-141.85686	-908.31512	-111.87677	-10.14691	10.14691	-0.88349003	463.39536	303.83899	159.55635	340.91699	122.47835	442.99725	232.79271	144.28264	210.20453	0.65567988	0.34432015	0.73569363	0.26430637	0.95598125	0.50236309	275.96344	1.2582637	0.10557123	3.38234	1.178125	1.0989807	230.76562
1	[S+2]([O-])([O-])(NC)Cc1ccc2[nH]cc(CCN(C)C)c2c1	169	11	0.45454547	0.83333331	6	3.2307994	8.3359737	859	27	9	42	68.311981	1.6264757	22	9	0.20930232	10	43	0	9	0.20930232	33	0	12.971963	9.4307213	8.3544426	3.4838157	0	296.41501	20	0	14	0	0	0	3	2	0	1	21	14.750712	10.259149	9.4098158	4.5244045	1	0.48464775	5.3923173	102	1.881192	2.5444338	-1.5444338	0.13675927	0.23333114	76.61541	110.85433	8.5307722	8.6190128	10.677375	0	8.6190128	62.211941	0	0	2.5295215	32.016521	0	0.13689101	0.83962572	0.30203122	0.10022548	0.16037428	0.69796878	0.060148813	269.36099	96.894875	32.153416	51.449802	223.91592	19.296389	2.5450001	-1.543	2.5450001	-1.543	0.1367387	0.23331173	0.83962572	0.30203122	0.10022548	0.16037428	0.69796878	0.060148813	269.36099	96.894875	32.153416	51.449802	223.91592	19.296389	0.1367387	0.23331173	16.371881	6.8400002	4.4963264	14.632585	6.0752082	3.9753463	4.4447999	47.113445	33.166553	8.1985931	2	0	1	2	13	32.016521	0	0	13.757783	229.94154	16.805161	0	0.17047	19.529312	48.171688	23.426271	18.439579	6.37115	117.55997	0	74.861008	0	17.233564	8.1568899	51.296001	0	33.190529	6.37115	4.7171016	106.24588	18.439579	105.33231	66.400002	0.74566269	320.81079	397.51889	1.675	21.369129	-153.66858	-1053.0728	133.79547	-11.03393	11.03393	-3.8009701	52.045502	6.4765515	15.925687	39.814003	0.005386848	-66.993591	-0.0010752706	3.6032507	1.7881081	2.1473825	23.888317	23.324875	-155.36365	-1043.3673	272.35037	-11.30129	11.30129	-4.12182	5.8807058	4462	3.8798478	21.758272	-140.97157	-1024.6249	120.08958	-11.01131	11.01131	-4.3088002	559.87061	435.89279	123.9778	484.50247	75.368126	1109.3472	191.29774	311.91501	918.04944	0.77855992	0.22144009	0.86538297	0.13461705	1.9814349	0.34168208	340.51971	1.0197581	0.06097227	3.7266917	2.1329112	0.92021573	290.67188
1	Oc1cc(O)cc(c1)C(O)CNC(C)(C)C	119	8	0.5	1	4	2.9289589	7.6875272	468	19	6	36	51.904301	1.4417862	20	10	0.27777779	6	36	0	10	0.27777779	30	0	9.9354992	8.0165081	5.3313103	3.9289742	0	226.29599	16	0	12	0	0	0	1	3	0	0	16	12.344935	8.6378279	7.2766757	4.6910715	1	0.54356444	5	78	2.3900514	2.535418	-1.5354182	0.13692345	0.24848318	38.388474	42.509354	18.097254	0	30.972517	0	17.238026	95.216286	0	0	0	0	0	23.30262	0.73087484	0.44602171	0.087694652	0.26912519	0.55397832	0.18143053	194.21136	118.51891	23.30262	71.513168	147.20563	48.210545	2.5339999	-1.5369999	2.5339999	-1.5369999	0.13693765	0.24853611	0.73087484	0.44602171	0.087694652	0.26912519	0.55397832	0.18143053	194.21136	118.51891	23.30262	71.513168	147.20563	48.210545	0.13693765	0.24853611	14.0625	5.5576558	5.2644629	12.021921	4.6979332	4.4125409	3.5298865	37.961861	21.86414	6.2528811	3	0	1	3	10	0	0	5.6825762	5.6825762	166.6174	16.917038	40.700764	0.58859998	94.166428	0	0	18.439579	3.185575	0	0	52.929554	6.4686494	110.4649	6.1387801	0	94.166428	0	20.141081	0	52.929554	18.439579	99.978043	77.300003	0.70456994	265.72452	321.18314	1.819	9.882947	-128.99385	-788.23242	11.6965	-11.92435	11.92435	-3.64781	49.682285	5.6025515	5.7445054	35.840664	0.002339636	-54.60508	0.50667024	3.345288	1.2526319	4.3847718	30.096159	9.9056692	-129.45848	-782.67096	38.578468	-11.61851	11.61851	-3.9328101	2.6806355	2689.2217	3.4472666	9.4391174	-120.03186	-776.03094	14.24215	-11.93958	11.93958	-4.0521798	463.67554	321.28482	142.39072	319.26053	144.41502	814.13574	218.85454	178.8941	595.28119	0.6929087	0.3070913	0.68854296	0.31145707	1.7558306	0.47199932	273.03738	0.96999156	0.10609379	3.2468984	1.3871822	1.0575811	233.29688
1	O=C1C=C2CCC3C4CCC(O)C4(C)CCC3C2(C)CC1	153	10	0.5	1	5	2.9431849	8.50912	802	44	0	49	57.804222	1.179678	28	3	0.057692308	0	52	2	3	0.057692308	50	0	13.399068	12.543606	8.8695717	8.4072495	0	288.431	21	0	19	0	0	0	0	2	0	0	24	14.828063	12.828063	9.9491606	8.7944603	0	0.49641782	5.5849624	126	1.6248019	1.2582747	-1.2582747	0.16673627	0.31093264	115.33596	13.4357	0	8.458519	10.324173	0	0	73.164093	39.703896	0	0	0	13.566921	7.7675405	0.88763845	0.47630599	0.075719416	0.11236156	0.52369404	0.036642142	250.09818	134.20245	21.334461	31.658634	147.55435	10.324173	1.262	-1.26	1.262	-1.26	0.16640253	0.31031746	0.88763845	0.47630599	0.075719416	0.11236156	0.52369404	0.036642142	250.09818	134.20245	21.334461	31.658634	147.55435	10.324173	0.16640253	0.31031746	14.583333	4.7468772	1.9262782	13.410684	4.3459916	1.7576534	2.7753675	53.714203	31.567797	8.313427	2	0	0	1	18	13.566921	0	0	0	218.38603	8.458519	13.566921	3.8792	25.385227	5.6876111	30.330866	0	13.232388	3.185575	0	17.643185	150.94725	66.652031	8.2716799	23.862217	25.385227	13.232388	9.6542244	0	168.59042	5.6876111	66.652031	37.299999	0.67664641	281.75681	426.26547	3.102	3.5589712	-150.08731	-1212.3035	-117.19076	-10.05222	10.05222	-0.03751	67.138596	15.62656	-0.88572276	37.345097	0.10606954	-5.8395638	0.23133174	7.895205	0.040466998	5.9343352	38.23082	3.2377107	-150.51802	-1195.5956	-73.54113	-10.1931	10.1931	-0.23628999	0.45553923	3479.936	3.4734788	3.5204501	-141.89375	-1195.104	-111.30244	-10.19202	10.19202	-0.13338	485.68311	356.56683	129.11627	412.75436	72.928757	449.98737	162.68651	227.45056	287.30084	0.7341553	0.26584467	0.84984291	0.15015706	0.92650402	0.33496431	318.5293	0.96294123	0.13912055	2.9650154	1.5957718	1.1059172	299.53125
1	s1cccc1CN(c1ccccc1)C1CCN(C)CC1	95	9	0.44444445	0.80000001	5	3.0078609	8.3733578	803	26	11	43	57.800591	1.3441998	23	5	0.11111111	11	45	0	5	0.11111111	34	0	12.903645	10.731687	8.3606949	5.0360756	0	287.45099	20	0	17	0	0	0	2	0	0	1	22	13.786246	11.924439	9.8264999	6.4494896	1	0.49991596	5.4594316	102	1.6180035	2.2148833	-1.2148833	0.15720388	0.27933189	74.563553	109.33875	0	19.760618	0	0	8.6190128	24.509808	65.459122	14.230966	0	0	0	0	0.97276616	0.32924449	0	0.027233833	0.67075551	0.027233833	307.86279	104.1999	0	8.6190128	212.28192	8.6190128	2.2179999	-1.215	2.2179999	-1.215	0.15689811	0.27901235	0.97276616	0.32924449	0	0.027233833	0.67075551	0.027233833	307.86279	104.1999	0	8.6190128	212.28192	8.6190128	0.15689811	0.27901235	14.917356	7.3198571	4.0233746	13.1401	6.402245	3.5008094	4.2063065	50.356239	30.723761	8.7834501	0	0	1	0	17	0	0	0	0	285.50375	6.6995511	0	2.6982	6.2486277	0	3.9819686	36.879158	1.3584013	32.897186	0	139.3183	37.736813	52.474014	8.6791697	3.1243138	0	3.1243138	5.3403697	2.7567475	195.49469	36.879158	64.174873	7.6799998	0.68429571	316.48181	420.06839	3.6689999	16.685349	-134.16281	-1018.9452	213.97501	-11.14081	11.14081	-3.8125601	73.534111	12.686603	17.654091	50.002335	0.012643609	-48.015152	0.65810275	3.5440371	1.6709278	6.6303902	32.348244	17.526165	-135.8969	-1013.0476	236.48886	-11.24305	11.24305	-4.1037202	4.0761738	3348.3228	3.4129643	17.350733	-124.52731	-997.73419	212.65385	-11.24477	11.24477	-4.3281102	530.94806	406.47668	124.47136	519.30682	11.64122	901.56531	151.2327	282.00531	750.33258	0.76556772	0.23443228	0.97807467	0.021925347	1.6980292	0.28483522	333.91647	0.94502819	0.18055364	2.8627048	2.1246984	1.2164091	304.17188
1	[S+2]([O-])([O-])(NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)CCCC	223	20	0.5	1	10	4.0639825	9.4657249	3235	38	6	66	101.09557	1.5317512	36	15	0.2238806	6	67	1	15	0.2238806	60	0	18.792719	14.449383	12.788313	8.3036957	0	440.60498	30	0	22	0	0	0	2	5	0	1	31	21.821779	15.200459	14.392979	9.2146749	0	0.36176345	5.9541965	142	1.588869	2.975311	-2.975311	0.11651448	0.184907	152.25613	92.448318	8.5307722	10.677375	0	0	17.238026	61.523602	51.958797	0	2.5295215	32.016521	0	29.637598	0.828053	0.38722664	0.13437638	0.171947	0.61277336	0.037570618	379.92453	177.66605	61.654121	78.892143	281.15063	17.238026	2.9749999	-2.9749999	2.9749999	-2.9749999	0.11663865	0.18487395	0.828053	0.38722664	0.13437638	0.171947	0.61277336	0.037570618	379.92453	177.66605	61.654121	78.892143	281.15063	17.238026	0.11663865	0.18487395	26.253902	14.21	10.933885	24.726772	13.354849	10.260354	11.00741	71.834549	50.323452	12.016671	2	2	1	1	20	59.150364	27.133842	5.6825762	13.757783	310.66907	35.776382	0	0.58956999	88.098976	49.635696	34.484928	75.038979	7.5963712	18.868406	0	70.572739	132.07884	38.569443	11.45009	114.71725	29.010639	20.815794	12.410972	0	221.51997	76.502991	39.966759	112.14	0.7381295	458.81665	596.92102	4.0770001	72.693405	-239.41048	-1880.5101	-132.13112	-6.0547099	6.0547099	-3.03157	54.631119	14.198101	3.4073739	45.376427	0.0065771178	-128.32544	1.1224205	4.6494303	8.3611765	-10.721839	41.969055	72.502708	-241.44765	-1863.2506	65.188629	-6.0524402	6.0524402	-3.29708	15.559095	17261.514	6.259141	72.887459	-222.80806	-1844.188	-116.26927	-5.9361401	5.9361401	-3.5873499	801.34387	568.79834	223.21059	636.18585	165.15804	1692.175	664.05151	345.58777	1028.1235	0.70980555	0.27854532	0.79389864	0.20610133	2.1116714	0.82867229	497.45853	1.0279498	0.029578578	6.4117928	2.181164	1.1027273	428.625
1	[S+2]([O-])([O-])(NC(=O)NN1CCCCCC1)c1ccc(C)cc1	170	12	0.5	1	6	3.3506057	8.4687557	1014	31	6	41	70.408325	1.7172762	20	6	0.14285715	6	42	1	6	0.14285715	35	0	12.895959	9.052042	8.5152559	4.8213673	1	310.39801	21	0	14	0	0	0	3	3	0	1	22	15.294683	9.8031187	9.9711637	5.7103434	-1	0.46827638	5.4594316	104	1.7820674	1.2145854	-2.2145855	0.23781474	0.28024226	97.109612	27.167152	0	0	0	4.1846013	0	106.69384	25.477833	0	32.016521	0	0	17.442276	0.93025655	0.58573121	0.056248739	0.069743454	0.41426876	0.013494716	288.46497	181.63048	17.442276	21.626877	128.46136	4.1846013	1.221	-2.2149999	1.221	-2.2149999	0.23669124	0.28036118	0.93025655	0.58573121	0.056248739	0.069743454	0.41426876	0.013494716	288.46497	181.63048	17.442276	21.626877	128.46136	4.1846013	0.23669124	0.28036118	17.355371	8.0222225	5.6055365	15.103413	6.9299917	4.8149996	4.9841199	46.58186	31.938141	8.2165785	2	3	0	1	13	53.658649	40.091728	0	9.4210396	202.86856	27.54615	0	2.5580201	17.888229	56.003437	6.6407428	36.879158	3.185575	1.5507339	0	86.977737	75.473625	57.188232	8.0296497	72.033905	3.0017917	35.84396	3.185575	0	146.04636	41.709114	39.966759	66.480003	0.78379643	310.09183	396.01865	1.661	10.644193	-166.73534	-1130.8604	-94.91188	-6.0405302	6.0405302	3.25439	30.460709	19.10317	-7.82587	24.261459	0.016245065	-63.992134	0.6048494	3.1332617	1.7477636	-16.658279	32.08733	11.32346	-168.5118	-1124.9622	18.180771	-5.9907498	5.9907498	2.6930799	2.4827454	4534.606	3.8221726	10.909285	-152.74464	-1099.0441	-117.99981	-5.2259898	5.2259898	3.0525701	551.46014	361.52255	189.93758	533.48773	17.972399	441.41904	420.71173	171.58499	20.707327	0.65557337	0.34442666	0.96740943	0.032590568	0.80045503	0.76290506	330.38092	1.0772449	0.085064508	3.9300418	1.6823984	1.1462289	288.14062
1	S=C(Oc1ccc2CCCc2c1)N(C)c1cccc(C)c1	94	11	0.45454547	0.83333331	6	3.304868	8.4679337	993	30	12	40	57.107849	1.4276962	19	6	0.14285715	12	42	1	6	0.14285715	29	0	13.242979	11.162772	7.6815557	5.7665076	0	297.422	21	0	18	0	0	0	1	1	0	1	23	14.819627	12.53517	10.13103	7.4931664	0	0.48250595	5.523562	110	1.4790338	1.1393341	-1.1393341	0.11687323	0.27154556	57.884182	53.241814	31.384512	0	0	0	0	123.73554	36.764713	0	0	0	0	2.503756	0.99180478	0.5335393	0.0081952112	0.0081952112	0.46646068	0	303.01077	163.00401	2.503756	2.503756	142.51051	0	1.138	-1.1390001	1.138	-1.1390001	0.11687171	0.2712906	0.99180478	0.5335393	0.0081952112	0.0081952112	0.46646068	0	303.01077	163.00401	2.503756	2.503756	142.51051	0	0.11687171	0.2712906	15.879017	7.0507812	3.8548484	12.595922	5.5235281	2.9909594	3.3130445	49.151066	25.806932	8.9751062	1	0	0	0	15	31.384512	0	0	0	228.01848	32.587418	0	4.0557599	14.124202	2.7712021	0	0	9.5567245	70.633995	0	123.50229	18.868406	86.518219	9.1275997	0	10.999887	3.1243138	14.800153	2.7567475	180.10751	2.7712021	111.41523	44.560001	0.70875412	305.51453	419.64056	4.7199998	2.6820004	-142.50014	-993.56128	45.948551	-8.4752197	8.4752197	-0.22087	89.618843	21.019297	-2.2501478	47.72134	0.22732115	-1.0273249	0.67442954	5.787837	0.13256574	14.188622	49.971489	2.5991654	-144.28481	-989.20587	24.40799	-8.9632196	8.9632196	-0.16998	0.38129368	4850.311	4.0382972	3.6985316	-132.95128	-972.16602	38.7514	-8.6143198	8.6143198	-0.65925002	573.99518	395.7724	178.22281	573.99518	0	450.38898	202.99577	217.54959	247.3932	0.68950468	0.31049529	1	0	0.78465635	0.35365415	338.37573	0.9578808	0.049677968	4.3001027	1.7244838	0.95843083	310.5
1	[S+2]([O-])([O-])(NC(=O)NC(C)C)c1c[nH0]ccc1Nc1cccc(C)c1	163	12	0.5	1	6	3.3711903	8.885169	1387	34	12	43	75.863876	1.7642761	19	10	0.22727273	12	44	1	10	0.22727273	31	0	14.462719	10.118802	8.7796497	4.6367512	0	347.41901	24	0	16	0	0	0	4	3	0	1	25	17.742277	11.413849	11.275694	6.014874	-1	0.42571631	5.643856	120	1.9639999	1.6022534	-2.6022534	0.20266636	0.23886815	66.099327	39.96331	32.06448	0	0	0	4.1846013	83.780487	73.226334	0	32.016521	0	5.8194671	13.703812	0.9324289	0.5943898	0.055644337	0.067571089	0.4056102	0.011926754	327.15045	208.54662	19.523279	23.70788	142.31172	4.1846013	1.605	-2.6040001	1.605	-2.6040001	0.20249221	0.23886329	0.9324289	0.5943898	0.055644337	0.067571089	0.4056102	0.011926754	327.15045	208.54662	19.523279	23.70788	142.31172	4.1846013	0.20249221	0.23886329	20.313601	9.087347	6.3525	15.720591	6.9486489	4.8155489	4.5515361	50.535069	32.164932	9.3169842	2	3	0	2	13	59.341228	40.091728	0	11.365152	220.95953	40.945251	0	3.3140199	18.01075	87.797928	10.622711	0	3.185575	1.5507339	0	139.04964	0	129.35376	9.2911196	72.033905	16.78553	35.96648	7.1675434	23.524246	122.64464	4.8299561	106.61879	88.160004	0.78651094	350.85834	441.72177	1.684	7.8313684	-186.24817	-1330.7935	-92.65126	-5.6630402	5.6630402	2.55955	62.626293	17.249039	-9.6156158	38.232338	0.06498602	-62.781357	0.39197618	3.7309244	4.8900189	2.9570267	47.847954	10.426271	-187.95613	-1320.9899	33.768829	-6.0120201	6.0120201	2.1824	4.2494998	5201.1694	3.8692226	8.2999315	-169.42027	-1294.967	-118.99818	-5.3956399	5.3956399	2.4075301	603.64111	344.40167	259.23944	571.52771	32.113396	552.76471	675.05951	85.162247	122.29478	0.57054049	0.42945954	0.94680053	0.053199481	0.91571742	1.1183126	361.44711	1.1009514	0.083362058	4.1252594	1.7871456	1.1910651	315.5625
1	N1(CC(C)CN(C)C)c2ccccc2CCc2ccccc12	45	9	0.44444445	0.80000001	5	3.0194578	8.6617937	979	37	12	49	58.300259	1.1898012	27	7	0.13725491	12	51	0	7	0.13725491	39	0	13.971793	13.02458	8.3726492	6.2556543	0	295.44998	22	0	20	0	0	0	2	0	0	0	24	15.526733	14.372033	10.647867	8.0100031	1	0.46637034	5.5849624	114	1.7567483	2.18644	-1.18644	0.15915121	0.28794229	69.245285	127.91588	0	0	0	0	8.6190128	46.329514	92.2771	0	0	0	0	0	0.97497284	0.40247366	0	0.02502713	0.59752631	0.02502713	335.76779	138.60661	0	8.6190128	205.78018	8.6190128	2.188	-1.1849999	2.188	-1.1849999	0.15904936	0.2886076	0.97497284	0.40247366	0	0.02502713	0.59752631	0.02502713	335.76779	138.60661	0	8.6190128	205.78018	8.6190128	0.15904936	0.2886076	16.84375	7.7134986	4.1103301	13.067566	5.9065099	3.117687	3.5083501	55.403412	32.816589	9.3260078	0	0	1	0	18	0	0	0	0	302.51694	13.399102	0	2.70384	6.2486277	0	0	36.879158	10.781946	103.53119	0	141.14548	0	38.839512	9.41397	3.1243138	0	7.53511	6.37115	5.513495	178.88228	36.879158	99.120392	7.6799998	0.63527888	344.38678	465.07132	4.4619999	18.620028	-144.78995	-1184.1508	205.25352	-10.57382	10.57382	-3.92291	108.11473	12.559628	18.814268	74.132744	0.029492587	-47.296043	1.5401528	7.5938573	0.28436381	12.258856	55.318474	19.264923	-145.06769	-1170.6663	236.94196	-10.82453	10.82453	-4.1926699	4.4539542	3613.6953	3.4973071	18.66094	-134.57433	-1163.6929	194.85294	-10.64418	10.64418	-4.3998499	560.92419	412.11212	148.81206	553.63611	7.2880855	901.70135	176.34229	263.30008	725.35907	0.73470199	0.26529798	0.98700702	0.012992996	1.607528	0.31437811	356.62656	0.89441371	0.18328047	3.012048	2.115294	1.2894959	330.32812
1	Clc1ccccc1C(O)CNC(C)(C)C	89	8	0.5	1	4	2.8685007	7.4993153	390	18	6	34	49.243565	1.4483401	19	8	0.23529412	6	34	0	8	0.23529412	28	0	10.252316	8.0938578	5.5463428	4.0242739	0	228.743	15	0	12	1	0	0	1	1	0	0	15	11.474691	8.7675848	6.8996654	4.8914113	1	0.56650949	4.9068904	72	2.3587229	2.0553758	-1.0553758	0.16890255	0.36146447	45.11676	29.857702	18.097254	0	10.324173	0	17.238026	68.49794	66.346657	0	0	0	0	7.7675405	0.86579198	0.54174465	0.029506769	0.13420805	0.45825535	0.10470128	227.91631	142.61214	7.7675405	35.329739	120.63391	27.562199	2.056	-1.0549999	2.056	-1.0549999	0.16877432	0.36113745	0.86579198	0.54174465	0.029506769	0.13420805	0.45825535	0.10470128	227.91631	142.61214	7.7675405	35.329739	120.63391	27.562199	0.16877432	0.36113745	13.066667	5.3650794	4.5714288	12.19923	4.9827967	4.2276225	4.0524187	37.871067	21.190933	6.4787502	1	0	1	1	13	0	0	5.6825762	5.6825762	216.52759	0	13.566921	1.8571	43.395977	0	0	18.439579	3.185575	0	0	74.073341	6.4686494	139.12669	6.3408198	0	43.395977	0	9.6542244	3.5006065	70.572739	18.439579	139.12669	36.84	0.71461052	263.24606	320.09464	2.914	8.2564096	-116.80301	-711.17206	93.874557	-12.48838	12.48838	-3.64307	49.019676	4.6649475	5.4103613	35.394955	0.011329385	-48.314648	0.53565711	3.6527042	1.553331	4.7600861	29.984592	8.6037941	-116.25007	-701.90173	128.52866	-12.46816	12.46816	-3.9926	2.009402	2327.4104	3.1897936	8.0157814	-107.61165	-699.20148	99.2733	-12.34972	12.34972	-4.0510998	458.48218	282.34998	176.13222	412.05426	46.427917	580.51154	185.81949	106.21775	394.69205	0.61583632	0.38416371	0.89873564	0.10126439	1.2661594	0.40529272	271.4949	0.97694707	0.12719071	3.0725064	1.2772269	1.0957727	234.14062
1	O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C	233	12	0.5	1	6	3.3960223	8.6185846	1172	29	6	46	70.044746	1.522712	24	13	0.28260869	6	46	2	13	0.28260869	38	0	12.989431	10.110366	7.371861	5.5543661	0	308.37799	22	0	16	0	0	0	2	4	0	0	22	16.698307	10.991199	10.307438	6.6041903	0	0.43949699	5.4594316	102	2.4540193	2.9820802	-2.9820802	0.11576953	0.18366027	55.62056	51.977547	3.1459606	13.523942	10.324173	12.949531	25.857038	10.909853	98.769875	0	0	0	13.566921	36.143707	0.70299095	0.47895303	0.14937577	0.29700902	0.52104694	0.14763327	233.94774	159.39035	49.710629	98.84137	173.39876	49.130741	2.98	-2.983	2.98	-2.983	0.11577182	0.18370768	0.70299095	0.47895303	0.14937577	0.29700902	0.52104694	0.14763327	233.94774	159.39035	49.710629	98.84137	173.39876	49.130741	0.11577182	0.18370768	20.045454	9.9881096	7.421875	15.984062	7.8725667	5.8008041	5.7198	49.571033	28.450968	8.4591246	2	2	1	2	14	40.700764	27.133842	17.742489	23.425066	195.75107	27.65803	13.566921	-1.51873	118.97651	6.7227917	62.157021	0	7.5963712	18.868406	0	88.215919	18.868406	66.652031	7.9221601	90.407776	25.385227	55.318733	17.618162	0	125.95274	6.7227917	66.652031	117.1	0.7290017	332.78909	423.0141	1.427	26.520906	-176.65567	-1231.2562	-117.27024	-7.4713702	7.4713702	-1.29023	47.58234	7.3067417	-8.5468407	33.522972	0.15698297	-69.933586	0.13213259	5.5850506	6.7383661	0.87846053	42.069813	28.867308	-177.1752	-1213.645	-57.153271	-7.1349702	7.1349702	-1.71724	6.7928333	5644.3423	4.2782383	24.034081	-163.22435	-1212.766	-117.53739	-7.8924599	7.8924599	-1.31047	576.61536	372.98828	203.62706	430.85037	145.76498	1111.5051	607.41949	169.36124	504.0856	0.6468581	0.35314193	0.74720585	0.25279415	1.927637	1.0534223	356.12244	1.0054609	0.065422125	4.0584655	1.6458209	1.0380641	306.70312
1	S=C1SCN(CN1Cc1ccccc1)CC(=O)O	152	10	0.5	1	5	3.1103284	8.0330906	646	23	6	32	57.677483	1.8024213	14	4	0.12121212	6	33	2	4	0.12121212	25	0	11.428378	7.2151785	7.0335317	2.6177905	0	282.388	18	0	12	0	0	0	2	2	0	2	19	12.957819	8.0960121	8.6478672	3.6329932	0	0.52150291	5.2479277	88	1.8109069	1.9213526	-1.9213526	0.11855292	0.28440103	0	113.83246	39.915283	17.683336	8.6190128	0	0	2.2085397	81.035141	0	0	0	0	27.133842	0.87689579	0.38005173	0.093427211	0.12310418	0.61994827	0.029676976	254.67476	110.37752	27.133842	35.752853	180.05009	8.6190128	1.921	-1.92	1.921	-1.92	0.11868818	0.28437501	0.87689579	0.38005173	0.093427211	0.12310418	0.61994827	0.029676976	254.67476	110.37752	27.133842	35.752853	180.05009	8.6190128	0.11868818	0.28437501	14.409972	6.9632001	4.5659928	13.127224	6.3065844	4.1176853	4.5993304	40.059101	23.940899	7.6054864	1	2	1	0	11	58.518353	27.133842	0	0	188.67673	25.360174	0	-1.1195	45.807655	4.5883222	23.862217	53.255066	3.185575	0	0	88.215919	0	95.851151	7.2951698	69.669876	3.1243138	0	3.185575	0	106.6555	54.719074	77.411568	79.900002	0.82212865	290.42761	343.48395	2.0810001	7.9448972	-137.45471	-892.33197	30.188181	-9.3424597	9.3424597	-1.86525	50.562626	9.7465668	-13.841798	28.433607	0.044415161	-31.088934	-0.43840852	4.5376825	9.239377	8.2387629	42.275406	1.3400433	-140.82202	-888.97992	-13.19918	-9.4093103	9.4093103	-0.80949998	3.9654047	2687.6682	3.0850677	6.1248465	-126.55548	-869.41846	33.168209	-9.6582899	9.6582899	-2.3961101	452.33298	296.11426	156.21872	402.40506	49.927906	568.83551	299.93994	139.89555	268.89557	0.65463781	0.34536222	0.88962132	0.11037866	1.2575592	0.66309541	286.55423	1.1027416	0.26220474	2.2853892	1.7389789	1.1702548	256.07812
1	O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC21C	203	14	0.5	1	7	3.4350963	9.3212967	1910	56	0	67	82.258186	1.2277342	39	9	0.12857144	0	70	1	9	0.12857144	69	0	17.900793	16.189871	11.724925	10.800279	0	391.57199	28	0	24	0	0	0	0	4	0	0	31	20.26722	16.26722	13.164375	10.854974	-1	0.39893496	5.9541965	160	1.5474879	1.6562659	-2.656266	0.12666354	0.20699005	163.99701	18.34063	0	0	20.648346	0	0	87.01313	56.243034	0	0	0	0	42.668922	0.83719343	0.47806582	0.10971383	0.16280654	0.52193421	0.053092718	325.59381	185.92509	42.668922	63.317268	202.98598	20.648346	1.658	-2.6559999	1.658	-2.6559999	0.12665862	0.20707831	0.83719343	0.47806582	0.10971383	0.16280654	0.52193421	0.053092718	325.59381	185.92509	42.668922	63.317268	202.98598	20.648346	0.12665862	0.20707831	21.240376	7.6018324	3.4489796	20.548443	7.3448911	3.3294089	5.3902168	71.452927	44.551071	10.886266	2	2	0	2	23	27.133842	27.133842	0	0	276.47858	14.708499	27.133842	3.1431999	93.453796	1.4640081	36.799515	0	26.464777	0	0	0	188.68405	99.978043	10.60186	66.545563	50.770454	26.464777	12.937299	0	188.68405	1.4640081	99.978043	80.589996	0.69064587	388.91107	566.96497	5.0349998	33.830421	-212.35426	-1916.2832	-283.34552	-4.1848998	4.1848998	4.3870702	94.213951	22.86828	-2.8721006	46.154144	0.0010876447	-67.936256	0.44904831	10.958039	0.02649121	13.783353	49.026241	35.060066	-213.03572	-1882.9595	-196.32341	-4.1195102	4.1195102	4.0822001	7.6477299	8572.5361	4.6789546	34.861225	-200.54012	-1890.512	-266.05356	-4.1677499	4.1677499	4.1585798	632.73596	454.47473	178.26123	484.00153	148.73444	753.5191	473.46182	276.2135	280.05731	0.71826917	0.28173083	0.76493442	0.23506558	1.1908903	0.74827707	426.22278	0.97088981	0.092095785	4.0199304	1.6543448	1.2199397	403.3125
1	O=C(N)C(CC)C(C)CC	113.5	5	0.40000001	0.66666669	3	2.2123687	6.341495	122	12	0	27	34.895096	1.2924109	17	8	0.30769232	0	26	1	8	0.30769232	25	0	7.0545125	6.0689139	3.9228683	3.430069	0	143.23	10	0	8	0	0	0	1	1	0	0	9	8.1462641	6.1462646	4.6294274	3.4747272	0	0.68007702	4.1699252	40	3.817493	0.96385896	-0.96385896	0.23007391	0.38345724	63.980789	0	0	17.238026	12.949531	0	0	8.701313	64.944344	0	0	0	13.566921	6.6511192	0.82360679	0.49918991	0.10752444	0.17639318	0.50081009	0.068868741	154.86447	93.863701	20.21804	33.167572	94.16835	12.949531	0.96600002	-0.96499997	0.96600002	-0.96499997	0.22981367	0.38341969	0.82360679	0.49918991	0.10752444	0.17639318	0.50081009	0.068868741	154.86447	93.863701	20.21804	33.167572	94.16835	12.949531	0.22981367	0.38341969	10	4.7603307	3.1111112	8.5606346	3.997179	2.5712283	3.421839	27.31748	18.882519	4.318325	1	0	0	1	7	13.566921	0	0	17.742489	124.25941	12.949531	0	1.544	32.897186	5.2587838	23.862217	0	8.8215923	0	0	0	37.736813	99.978043	4.2430401	23.862217	0	8.8215923	0	32.897186	37.736813	5.2587838	99.978043	43.09	0.63606983	188.03204	225.17967	1.716	3.3788054	-77.512421	-419.98938	-81.550003	-10.45254	10.45254	1.65547	14.712065	3.6792967	-1.629688	11.155813	0.0045056459	-0.93877566	0.17181799	2.5492144	0.21958587	-2.8485825	12.785501	3.1517045	-77.821693	-414.93323	-59.839691	-10.56972	10.56972	1.42698	0.49852371	820.95087	2.3940961	3.2811136	-72.311188	-411.36969	-76.644386	-9.6897001	9.6897001	1.36841	360.5993	265.07715	95.522156	325.95117	34.648144	256.06451	92.178879	169.55499	163.88564	0.73510164	0.26489833	0.90391511	0.096084893	0.71010822	0.25562689	200.08705	0.85734379	0.1325333	2.2076533	1.4833089	0.80369884	167.0625
1	O=C(N)C(CC(N(C)C)C)(c1[nH0]cccc1)c1ccccc1	156	8	0.5	1	4	2.8367395	8.691143	934	37	12	46	64.231209	1.3963307	24	10	0.21276596	12	47	1	10	0.21276596	34	0	13.413422	11.48061	7.5517907	5.2885108	0	298.41	22	0	18	0	0	0	3	1	0	0	23	16.164927	12.880469	10.480905	6.9299221	1	0.4530769	5.523562	110	2.2954969	2.7174041	-1.7174041	0.12813021	0.21473421	46.774158	124.56907	0	17.238026	12.949531	0	8.6190128	45.466026	73.529427	0	0	0	19.249496	6.6511192	0.8663013	0.40810522	0.072950058	0.13369867	0.59189481	0.060748614	307.57669	144.89607	25.900616	47.469162	210.1498	21.568544	2.72	-1.717	2.72	-1.717	0.12794118	0.21490973	0.8663013	0.40810522	0.072950058	0.13369867	0.59189481	0.060748614	307.57669	144.89607	25.900616	47.469162	210.1498	21.568544	0.12794118	0.21490973	18.340265	8.203125	4.1103301	13.500593	5.9430752	2.9436123	3.6470475	51.78503	29.174969	9.0237303	2	0	1	1	16	19.249496	0	0	17.742489	268.69141	19.649082	0	0.77609998	36.0215	22.044313	27.844185	0	5.9423227	65.794373	0	158.35983	18.868406	33.326015	8.7543097	26.98653	16.78553	0	9.9242916	32.897186	177.22824	5.2587838	99.120392	60.419998	0.67298901	355.04587	443.40991	2.585	10.307035	-154.7757	-1233.1566	165.89397	-12.16189	12.16189	-3.3468299	99.493629	8.4267702	14.083184	69.777351	0.07248605	-44.226196	0.35213184	12.601524	1.634797	8.2633705	55.694164	11.746497	-155.05927	-1212.2305	218.24606	-11.95065	11.95065	-3.84515	3.4196601	3168.8936	3.2587206	10.851247	-142.04955	-1205.7606	166.66466	-12.27764	12.27764	-3.88922	539.9848	402.31818	137.66666	503.53189	36.452923	1094.3054	236.37364	264.65152	857.93176	0.7450546	0.2549454	0.93249267	0.067507312	2.0265484	0.43774128	340.40399	0.93811965	0.25796473	2.7198391	2.0571408	1.3814125	318.09375
1	O=C(NN=Cc1ccc(OC)c(OC)c1)c1cc[nH0]cc1	189	13	0.46153846	0.85714287	7	3.476305	8.4481783	1096	29	12	36	59.400806	1.6500224	15	8	0.21621622	12	37	2	9	0.24324325	23	0	11.737974	9.1188021	6.1977983	3.520726	0	285.30301	21	0	15	0	0	0	3	3	0	0	22	15.07914	10.543606	10.240713	5.0244045	0	0.46827638	5.4594316	100	1.6445687	1.8058283	-1.8058283	0.15057516	0.19123696	85.695686	76.461319	16.917038	8.6190128	0	12.949531	0	51.228157	12.254904	0	9.4210396	3.8753545	19.249496	5.0075121	0.86382252	0.33491376	0.093252629	0.13617748	0.66508627	0.042924859	260.59717	101.03646	28.132364	41.081894	200.64259	12.949531	1.8049999	-1.8049999	1.8049999	-1.8049999	0.15069252	0.19113573	0.86382252	0.33491376	0.093252629	0.13617748	0.66508627	0.042924859	260.59717	101.03646	28.132364	41.081894	200.64259	12.949531	0.15069252	0.19113573	17.355371	9.2091837	5.2897959	11.963881	6.2190027	3.5158811	3.5430198	42.107895	23.168104	7.9929361	3	0	0	1	12	28.670536	0	0	9.4210396	215.67493	34.874081	0	1.8627	39.888004	22.044313	17.214357	0	30.233366	87.43074	0	122.64464	0	10.486856	7.8843198	23.862217	55.448311	17.888229	16.858006	0	122.64464	5.2587838	87.982094	72.809998	0.75096822	301.67905	379.91354	2.15974	4.584538	-160.72699	-1004.1065	-6.0488801	-9.03829	9.03829	-0.46786001	91.659309	23.692818	0.70069271	48.528336	0.070421547	-5.9579482	1.7718601	2.7818196	0.68820828	14.814055	47.827644	4.3448863	-161.13214	-995.9082	-20.44294	-9.1080303	9.1080303	-0.47975999	0.57893676	5081.4131	4.2202587	4.6895876	-146.28145	-980.68616	-9.8754196	-9.0951204	9.0951204	-0.625	539.71985	407.06552	132.65436	464.42719	75.292694	734.75323	239.44112	274.41116	495.31213	0.75421625	0.24578373	0.8604967	0.13950329	1.3613604	0.44363964	310.53876	1.0277717	0.022343131	4.2215824	1.6510084	0.63102603	277.59375
1	O=C(O)CCC(N)C=C	209	6	0.5	1	3	2.4643669	5.9662862	104	7	0	20	30.875038	1.543752	11	5	0.2631579	0	19	2	6	0.31578946	17	0	5.2996244	3.7760208	2.8198798	2.0033834	0	129.159	9	0	6	0	0	0	1	2	0	0	8	7.276021	4.276021	4.1639023	2.4318516	0	0.71696228	4	34	3.087137	1.5932413	-1.5932413	0.21679498	0.34509388	40.471355	17.061544	3.1459606	0	0	0	25.857038	20.956217	22.301268	0	0	0	0	28.239277	0.65768903	0.45241761	0.17869265	0.34231097	0.54758239	0.16361833	103.93635	71.496765	28.239277	54.096313	86.535896	25.857038	1.5930001	-1.5930001	1.5930001	-1.5930001	0.21657251	0.3452605	0.65768903	0.45241761	0.17869265	0.34231097	0.54758239	0.16361833	103.93635	71.496765	28.239277	54.096313	86.535896	25.857038	0.21657251	0.3452605	9	4.8395061	5.8775511	7.2997561	3.809427	4.4933958	3.0897653	20.598722	12.621277	3.5202377	0	2	1	0	5	27.133842	27.133842	17.742489	17.742489	83.533485	14.708499	0	-1.687	75.580528	1.4640081	27.844185	0	0	0	0	17.643185	37.736813	32.100792	3.1114099	66.545563	0	32.897186	3.9819686	0	55.379993	1.4640081	32.100792	67.769997	0.72384888	158.03267	178.43364	0.31299999	21.178404	-76.547836	-333.01947	-22.989241	-7.4424901	7.4424901	-1.34197	1.2105682	2.9088342	-7.9167752	1.2803136	0.008910168	-68.067696	0.051944625	0.72122383	0.4052771	-3.7606583	9.1970892	22.364201	-76.809692	-329.38351	8.7199297	-7.15661	7.15661	-1.619	4.9919872	858.80164	2.5786006	21.731981	-70.581398	-324.61887	-18.10693	-7.3383002	7.3383002	-1.83488	327.15213	209.78694	117.36519	198.24908	128.90303	334.19058	186.96274	92.421745	147.22784	0.64125192	0.35874805	0.60598445	0.39401558	1.0215143	0.57148564	168.79506	0.94784725	0.1408989	2.1489434	1.1227462	0.80663818	136.26562
1	O=C(OC)C=1[nH0]2c3ccccc3c3CCN(CC)C(CC=1)c23	120	9	0.44444445	0.80000001	5	2.8792639	8.6736765	897	43	9	43	62.03207	1.4426062	21	5	0.10869565	10	46	2	5	0.10869565	34	0	13.056239	11.292529	8.0149565	5.5318575	0	297.37799	22	0	18	0	0	0	2	2	0	0	25	15.26722	12.405413	10.75755	6.9150147	1	0.47938794	5.643856	124	1.6821223	2.4839602	-1.4839603	0.14047818	0.22200297	74.466522	90.968384	14.110898	0	0	0	23.327513	45.466026	36.764713	0	0	0	13.566921	2.503756	0.86918497	0.32639331	0.053359978	0.13081506	0.67360669	0.077455074	261.77655	98.301414	16.070677	39.39819	202.87332	23.327513	2.483	-1.483	2.483	-1.483	0.14055578	0.22184761	0.86918497	0.32639331	0.053359978	0.13081506	0.67360669	0.077455074	261.77655	98.301414	16.070677	39.39819	202.87332	23.327513	0.14055578	0.22184761	15.5232	6.1358657	2.3391812	11.969457	4.6681972	1.7624179	2.5398083	49.486652	29.131348	8.6284904	1	0	1	0	14	13.566921	0	0	0	227.44199	37.310909	0	1.65637	3.1243138	9.644557	34.862103	36.879158	5.9423227	54.252274	0	95.689774	22.850374	33.326015	8.5770702	37.98642	1.8990928	0	9.9242916	7.4738488	125.95274	44.624619	68.709885	35.669998	0.70794374	301.17474	420.05881	3.3069999	12.632089	-157.85837	-1182.1116	150.18166	-11.41247	11.41247	-3.98105	78.285324	11.578763	18.826496	57.538715	0.12238094	-46.579288	-0.30163983	7.2069702	0.36142728	2.1401381	38.712219	12.297553	-158.23926	-1175.3499	152.59494	-11.51441	11.51441	-4.1290398	3.2804968	3402.9717	3.3827877	12.609684	-145.74426	-1160.1812	125.39159	-11.3865	11.3865	-4.2836099	528.88678	389.85001	139.03679	485.92319	42.963604	967.99756	206.19157	250.8132	761.80597	0.73711425	0.26288575	0.91876596	0.081234023	1.8302547	0.38985956	322.70428	0.98863393	0.056690484	3.2051709	2.1543112	0.7631436	300.79688
1	O=C(O)C(C)c1ccc(cc1)C1CCCC(=NO)C1	178	11	0.45454547	0.83333331	6	3.2389381	8.1679239	764	28	6	37	54.332878	1.4684561	18	5	0.13157895	6	38	2	6	0.15789473	30	0	11.003452	9.2925291	6.6202011	5.7883463	1	260.31299	19	0	15	0	0	0	1	3	0	0	20	13.828063	10.120955	9.1133919	6.8433366	-1	0.5023343	5.321928	94	1.7999589	0.99783307	-1.9978331	0.24714693	0.27489984	76.85807	17.061544	0	0	10.324173	0	0	39.222332	67.767296	10.885262	0	0	11.166143	27.133842	0.81328464	0.59970695	0.14707083	0.18671533	0.40029308	0.039644521	211.79449	156.17487	38.299984	48.624157	104.24378	10.324173	0.99900001	-1.998	0.99900001	-1.998	0.24724725	0.27477476	0.81328464	0.59970695	0.14707083	0.18671533	0.40029308	0.039644521	211.79449	156.17487	38.299984	48.624157	104.24378	10.324173	0.24724725	0.27477476	15.39	7.1358023	3.9861591	12.167685	5.5624428	3.0730381	3.5622132	41.908276	21.593725	7.3382678	2	2	0	1	13	38.019104	27.133842	0	0	164.71057	21.408051	16.965525	2.0278001	42.683342	4.2207556	49.46632	0	6.37115	19.399862	8.8215923	70.572739	75.473625	33.326015	7.1136799	66.545563	19.399862	25.604103	15.192742	0	146.04636	4.2207556	33.326015	72.720001	0.72919053	260.41867	356.98898	2.7880001	20.850666	-144.7355	-915.13116	-118.48165	-4.3604298	4.3604298	2.7883699	43.994537	6.0616512	-1.5565753	32.758408	0.0054263431	-61.026134	0.59215683	3.9209356	0.17566545	0.65595829	34.314983	21.47905	-145.14772	-907.48029	-109.04855	-4.3594298	4.3594298	2.461	5.1404829	3861.7192	3.8516111	21.092865	-134.3743	-897.46771	-112.35303	-4.38201	4.38201	2.42188	497.69101	305.92764	191.76337	381.51413	116.17687	305.62173	383.14319	114.16429	77.521477	0.61469394	0.38530606	0.76656824	0.23343173	0.61407924	0.76984149	293.80347	1.0266858	0.089190871	3.5146198	1.4133403	1.0496355	253.54688
1	N=1CCNC=1Cc1c(C)cc(cc1C)C(C)(C)C	131	9	0.44444445	0.80000001	5	2.9962046	8.0377846	608	25	6	43	51.232979	1.1914647	25	8	0.18181819	6	44	1	8	0.18181819	37	0	12.276021	11.276021	6.8189139	5.6118073	0	245.39	18	0	16	0	0	0	2	0	0	0	19	13.336499	11.922285	8.376029	6.5595322	1	0.52150291	5.2479277	94	1.9413071	2.0808163	-1.0808161	0.14598848	0.25332308	72.511559	34.293629	26.384649	0	0	11.190562	17.238026	46.329514	80.752838	0	0	0	0.27378201	0	0.90067512	0.44071746	0.00094742596	0.099324904	0.55928254	0.098377474	260.27219	127.35613	0.27378201	28.702372	161.61842	28.428589	2.082	-1.08	2.082	-1.08	0.14601345	0.25370371	0.90067512	0.44071746	0.00094742596	0.099324904	0.55928254	0.098377474	260.27219	127.35613	0.27378201	28.702372	161.61842	28.428589	0.14601345	0.25370371	14.409972	5.5510206	3.5261707	11.509825	4.3706751	2.7470012	2.7947614	47.029823	28.650175	7.652	0	0	2	0	15	0	0	11.365152	11.365152	243.90091	11.190562	0	1.22571	34.79628	2.3279202	0	36.879158	12.7423	18.868406	0	35.286369	0	166.63008	7.71594	16.78553	0	18.01075	12.7423	0	54.154774	39.207077	166.63008	26	0.6310026	288.97458	388.88904	3.967	12.436378	-121.46494	-897.00348	151.58083	-12.27996	12.27996	-4.3742199	64.650871	12.852118	6.8905678	41.461269	0.021915948	-46.920853	0.13644753	6.19911	0.40996835	3.9800112	34.570702	12.840291	-121.78384	-889.06238	166.94064	-12.35227	12.35227	-4.7953501	3.5139828	2788.7981	3.3711658	13.028417	-112.76913	-879.77014	139.84023	-12.37746	12.37746	-4.79496	516.9917	403.97324	113.01843	477.77722	39.214458	841.07227	122.05991	290.9548	719.01239	0.78139216	0.21860784	0.92414874	0.075851239	1.6268585	0.23609647	314.13821	0.87206173	0.14939168	3.2815163	1.5680151	1.2683461	281.39062
1	O=C(OC)C1C(O)CCC2CN3CCc4c5ccccc5[nH]c4C3CC21	234	11	0.45454547	0.83333331	6	3.2401755	9.1282873	1517	50	9	53	76.204269	1.4378164	27	4	0.070175439	10	57	1	4	0.070175439	46	0	15.202503	12.938793	9.8699732	7.2994952	1	355.45798	26	0	21	0	0	0	2	3	0	0	30	17.836134	13.84457	12.669035	8.4326534	1	0.43230852	5.9068904	150	1.3763883	2.956145	-1.956145	0.1180417	0.19988342	98.227623	89.173759	7.4113464	8.6190128	10.324173	14.708499	8.6190128	31.86607	36.764713	0	0	0	13.566921	10.408187	0.82520878	0.28088835	0.072720304	0.1747912	0.71911162	0.1020709	272.06253	92.605888	23.975109	57.626793	237.08342	33.651684	2.957	-1.956	2.957	-1.956	0.11802503	0.19989775	0.82520878	0.28088835	0.072720304	0.1747912	0.71911162	0.1020709	272.06253	92.605888	23.975109	57.626793	237.08342	33.651684	0.11802503	0.19989775	18.055555	7.1111112	2.9512141	15.014549	5.867281	2.4213955	3.3882532	59.569412	34.37059	9.9930372	2	0	1	2	18	13.566921	0	0	5.6825762	228.92616	30.611359	13.566921	1.32547	28.509541	7.7454643	58.116283	36.879158	19.174711	54.252274	0	75.289841	60.587185	0	9.7895203	37.98642	25.385227	30.017918	16.392941	4.7171016	146.04636	44.624619	35.383869	66.760002	0.72209638	329.68933	492.25839	2.6470001	8.4151974	-192.09843	-1571.2712	50.983688	-11.39533	11.39533	-3.72949	71.798958	8.3114023	17.017889	59.400074	0.05458637	-51.7971	-0.24661644	6.1438375	0.39380521	-1.8643224	42.382183	8.2266312	-192.59554	-1554.3165	81.138092	-11.46414	11.46414	-3.9351599	2.5233936	5837.2153	4.0523663	8.2269154	-177.97116	-1544.7887	48.592369	-11.39041	11.39041	-4.0506802	606.25677	469.75037	136.50641	522.99213	83.264648	1389.0519	267.00653	333.24396	1122.0453	0.77483732	0.2251627	0.86265779	0.13734221	2.291194	0.44041824	377.04456	1.0188236	0.047207531	3.5930312	2.2479105	0.78066844	348.89062
1	O=C1NC(=O)C(C)=CN1C1OC(CO)C(N=[N+]=[N-])C1	106	10	0.5	1	5	3.0486372	8.2065697	701	29	0	32	59.065361	1.8457925	13	5	0.15151516	0	33	5	6	0.18181819	28	0	10.184427	6.2236147	5.6908374	2.5967534	1	267.245	19	0	10	0	0	0	5	4	0	0	20	13.991199	6.585422	9.0620804	2.8770101	0	0.5023343	5.321928	96	1.9870836	1.9310861	-1.9310861	0.17157865	0.20322761	66.407585	44.329113	9.3959408	8.6190128	10.324173	12.949531	17.440542	40.22863	9.4210396	0	0	13.566921	13.703812	10.271297	0.69509465	0.33971992	0.14627281	0.30490535	0.66028005	0.15863253	178.40132	87.191696	37.54203	78.256279	169.4659	40.714245	1.929	-1.9299999	1.929	-1.9299999	0.17159151	0.2031088	0.69509465	0.33971992	0.14627281	0.30490535	0.66028005	0.15863253	178.40132	87.191696	37.54203	78.256279	169.4659	40.714245	0.17159151	0.2031088	15.39	6.6352043	3.3659606	11.28492	4.7740407	2.3860979	2.8355088	34.976311	21.343691	6.2991672	6	0	0	2	8	60.539589	0	0	5.6825762	117.89107	43.549576	13.566921	0.2282	43.395977	13.213054	51.352543	20.926258	0	19.848583	0	64.079063	18.868406	57.188232	6.2432499	58.724319	45.172546	64.875458	19.676014	0	36.082764	31.014997	33.326015	103.59	0.86122137	256.65759	310.3093	-2.075	4.8660302	-163.62994	-988.94952	-54.210659	-9.4316101	9.4316101	-0.17398	28.914612	7.8258357	-8.9236784	13.834277	0.0094905188	-4.3297982	0.60161722	1.5439799	0.88871831	5.0994105	22.757956	5.3116598	-164.15706	-983.96033	-72.918411	-9.6158304	9.6158304	-0.32573	0.46060351	3189.873	3.4548714	4.7288399	-146.10785	-961.10364	-77.005432	-9.3418598	9.3418598	-0.36669001	465.00937	282.40204	182.60735	322.96817	142.0412	544.75354	352.43219	99.794678	192.32132	0.60730392	0.39269605	0.69454122	0.30545878	1.1714894	0.7579034	271.34589	1.1644663	0.054237355	2.9845564	1.6806808	0.6950708	229.5
1	s1c2ccccc2cc1C(N(O)C(=O)N)C	157	8	0.5	1	4	2.8489819	7.6965637	436	23	9	28	49.532639	1.7690228	12	6	0.20689656	10	29	1	6	0.20689656	18	0	9.5688725	6.4641018	5.6700759	3.270726	1	236.295	16	0	11	0	0	0	2	2	0	1	17	11.706742	7.4222851	7.5922241	4.3770099	0	0.56510133	5.0874629	82	1.9266025	1.5885669	-1.5885669	0.2140976	0.22043742	12.796158	28.738277	0	36.998642	10.324173	0	17.440542	20.956217	69.643723	0	0	13.566921	11.166143	6.6511192	0.74089539	0.53435737	0.13747993	0.25910461	0.46564263	0.12162468	169.13301	121.98412	31.384184	59.148899	106.29779	27.764715	1.587	-1.587	1.587	-1.587	0.2142407	0.22054191	0.74089539	0.53435737	0.13747993	0.25910461	0.46564263	0.12162468	169.13301	121.98412	31.384184	59.148899	106.29779	27.764715	0.2142407	0.22054191	12.456747	5.1041665	2.6514049	9.7941427	3.9433162	2.0214832	2.4138377	34.065517	16.356483	6.4577174	2	0	0	2	11	13.566921	0	0	17.742489	145.48883	17.440542	16.965525	2.8276999	32.897186	10.568603	25.604103	0	1.3584013	0	0	91.534676	3.9819686	88.465919	6.4402199	23.862217	5.7386465	25.604103	5.3403697	36.215942	88.215919	4.8299561	64.603706	66.559998	0.80168992	228.28192	294.74612	1.978	2.6748476	-122.32587	-714.03998	0.93093002	-8.35497	8.35497	-0.25244001	29.946644	10.836863	-3.3475587	17.632463	0.1563316	-2.2277105	-0.5713374	2.8108745	0.78756046	-0.91855007	20.980022	1.9262264	-124.11333	-711.40796	-9.0531397	-8.7312298	8.7312298	-0.49298	0.4479993	2186.0869	3.0416305	1.8210582	-112.06733	-690.08722	-2.0950999	-8.76754	8.76754	-0.55436999	437.5275	271.3945	166.13301	353.00079	84.526718	430.70303	263.65308	105.26147	167.04996	0.62029129	0.37970874	0.80680823	0.19319178	0.98440224	0.60259777	250.76385	1.0833784	0.14123221	3.0156069	1.4717898	1.1332914	218.10938
1	[S+2]([O-])([O-])(C)c1ccc(cc1)c1[nH0]c2[nH0](C=CC=C2)c1	242	10	0.5	1	5	3.1654105	8.164854	735	28	11	31	53.257568	1.717986	12	3	0.090909094	11	33	2	3	0.090909094	20	0	11.131821	8.1961527	7.6730528	3.6487174	0	272.328	19	0	14	0	0	0	2	2	0	1	21	13.457819	9.6733618	9.0378246	5.2828231	0	0.51875818	5.3923173	104	1.5295323	1.809341	-1.809341	0.14018087	0.26127154	60.210178	45.088024	23.986721	20.72374	0	4.1846013	0	49.019615	12.254904	6.5127993	0	5.6825762	0	32.016521	0.83871013	0.40621746	0.1451754	0.16128987	0.59378254	0.016114473	217.79599	105.48642	37.6991	41.883701	154.19327	4.1846013	1.808	-1.8099999	1.808	-1.8099999	0.14048673	0.26132596	0.83871013	0.40621746	0.1451754	0.16128987	0.59378254	0.016114473	217.79599	105.48642	37.6991	41.883701	154.19327	4.1846013	0.14048673	0.26132596	13.959184	5.4131112	3.0295858	10.745869	4.1015768	2.2672606	2.319737	39.345516	22.894484	7.4740734	3	0	0	0	12	37.6991	0	0	0	189.03613	24.402912	0	2.4511001	0	66.856308	6.8792672	0	2.3279202	33.241909	0	129.01579	34.85754	0	7.51368	48.171688	18.684622	1.5507339	2.3279202	5.9423227	123.07346	34.85754	38.570442	51.959999	0.78878212	259.67969	345.25122	1.872	8.1567507	-138.91772	-838.48486	48.436069	-8.9573698	8.9573698	-1.04907	27.893887	5.291585	-10.341084	22.70779	0.011394835	-24.110628	-0.37169933	2.8515902	0.21713883	-2.5967762	33.048878	10.090827	-140.46452	-832.49493	144.60951	-9.0251102	9.0251102	-1.26965	2.1672053	4365.3472	4.0037155	8.4108133	-127.46894	-812.43958	15.11648	-9.1203003	9.1203003	-1.07315	491.22598	322.80719	168.41879	413.55255	77.673431	583.63544	304.83801	154.38841	278.79739	0.65714604	0.34285399	0.84187841	0.15812159	1.18812	0.62056571	274.64322	1.0959562	0.023965023	4.0069547	1.3707805	0.62030226	248.48438
1	Clc1ccc2Sc3ccccc3C=C(OCCN(C)C)c2c1	90	10	0.5	1	5	3.1302435	8.6449223	1021	36	12	41	63.890358	1.5583014	19	6	0.13953489	12	43	1	6	0.13953489	30	0	14.299902	11.033015	8.5307789	4.8927345	0	332.875	22	0	18	1	0	0	1	1	0	1	24	15.526733	12.53517	10.63103	6.7659864	1	0.46637034	5.5849624	114	1.6894506	2.2255163	-1.2255163	0.15637909	0.27747422	15.097488	131.71284	28.143618	0	0	0	8.6190128	63.483059	86.107277	0	0	0	0	2.503756	0.96686369	0.45310998	0.0074590463	0.033136316	0.54689002	0.025677267	324.54428	152.09409	2.503756	11.122769	183.57297	8.6190128	2.2260001	-1.225	2.2260001	-1.225	0.15633424	0.27755103	0.96686369	0.45310998	0.0074590463	0.033136316	0.54689002	0.025677267	324.54428	152.09409	2.503756	11.122769	183.57297	8.6190128	0.15633424	0.27755103	16.84375	7.7134986	4.3083901	14.877817	6.7707968	3.7647581	4.5788488	51.331066	26.706932	9.5475607	0	0	1	0	19	0	0	0	0	303.27344	10.962276	0	3.2621	3.1243138	0	10.999887	39.365837	6.37115	68.895844	0	132.24632	17.643185	71.368187	9.38587	14.124202	0	3.1014678	6.37115	8.7440348	123.50229	57.009022	137.16257	13.67	0.75411993	335.66705	441.40857	5.3249998	23.297823	-158.41772	-1106.9777	193.22102	-10.30819	10.30819	-4.2649598	93.608131	11.101028	19.898775	68.283333	0.038585935	-52.764782	0.88103461	5.2800527	0.22994004	8.0240965	48.384556	23.447941	-159.31967	-1102.1945	201.09026	-10.9594	10.9594	-4.3839202	5.4399934	5069.9932	3.9026816	23.597216	-146.37224	-1083.0297	199.17529	-10.71242	10.71242	-4.7417202	595.68591	367.5228	228.16312	581.21484	14.471087	818.10571	279.49982	139.35966	538.6059	0.61697412	0.38302588	0.97570688	0.024293149	1.3733844	0.46920669	351.10757	1.032771	0.075946711	3.6489604	2.1644044	1.0055963	322.3125