Datasets:

Q-bert
/

test-dataset

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Split (1)

train · 4k rows

Unnamed: 0 int64	MaxAbsEStateIndex float64	MaxEStateIndex float64	MinAbsEStateIndex float64	MinEStateIndex float64	qed float64	MolWt float64	HeavyAtomMolWt float64	ExactMolWt float64	NumValenceElectrons int64	MaxPartialCharge float64	MinPartialCharge float64	MaxAbsPartialCharge float64	MinAbsPartialCharge float64	FpDensityMorgan1 float64	FpDensityMorgan2 float64	FpDensityMorgan3 float64	BCUT2D_MWHI float64	BCUT2D_MWLOW float64	BCUT2D_CHGHI float64	BCUT2D_CHGLO float64	BCUT2D_LOGPHI float64	BCUT2D_LOGPLOW float64	BCUT2D_MRHI float64	BCUT2D_MRLOW float64	AvgIpc float64	BalabanJ float64	BertzCT float64	Chi0 float64	Chi0n float64	Chi0v float64	Chi1 float64	Chi1n float64	Chi1v float64	Chi2n float64	Chi2v float64	Chi3n float64	Chi3v float64	Chi4n float64	Chi4v float64	HallKierAlpha float64	Ipc float64	Kappa1 float64	Kappa2 float64	Kappa3 float64	LabuteASA float64	PEOE_VSA1 float64	PEOE_VSA10 float64	PEOE_VSA11 float64	PEOE_VSA12 float64	PEOE_VSA13 float64	PEOE_VSA14 float64	PEOE_VSA2 float64	PEOE_VSA3 float64	PEOE_VSA4 float64	PEOE_VSA5 float64	PEOE_VSA6 float64	PEOE_VSA7 float64	PEOE_VSA8 float64	PEOE_VSA9 float64	SMR_VSA1 float64	SMR_VSA10 float64	SMR_VSA2 float64	SMR_VSA3 float64	SMR_VSA4 float64	SMR_VSA5 float64	SMR_VSA6 float64	SMR_VSA7 float64	SMR_VSA9 float64	SlogP_VSA1 float64	SlogP_VSA10 float64	SlogP_VSA11 float64	SlogP_VSA12 float64	SlogP_VSA2 float64	SlogP_VSA3 float64	SlogP_VSA4 float64	SlogP_VSA5 float64	SlogP_VSA6 float64	SlogP_VSA7 float64	SlogP_VSA8 float64	TPSA float64	EState_VSA1 float64	EState_VSA10 float64	EState_VSA2 float64	EState_VSA3 float64	EState_VSA4 float64	EState_VSA5 float64	EState_VSA6 float64	EState_VSA7 float64	EState_VSA8 float64	EState_VSA9 float64	VSA_EState1 float64	VSA_EState10 float64	VSA_EState2 float64	VSA_EState3 float64	VSA_EState4 float64	VSA_EState5 float64	VSA_EState6 float64	VSA_EState7 float64	VSA_EState8 float64	VSA_EState9 float64	FractionCSP3 float64	HeavyAtomCount int64	NHOHCount int64	NOCount int64	NumAliphaticCarbocycles int64	NumAliphaticHeterocycles int64	NumAliphaticRings int64	NumAromaticCarbocycles int64	NumAromaticHeterocycles int64	NumAromaticRings int64	NumHAcceptors int64	NumHDonors int64	NumHeteroatoms int64	NumRotatableBonds int64	NumSaturatedHeterocycles int64	NumSaturatedRings int64	RingCount int64	MolLogP float64	MolMR float64	fr_Al_COO int64	fr_Al_OH int64	fr_Al_OH_noTert int64	fr_ArN int64	fr_Ar_COO int64	fr_Ar_N int64	fr_Ar_NH int64	fr_Ar_OH int64	fr_COO int64	fr_COO2 int64	fr_C_O int64	fr_C_O_noCOO int64	fr_Imine int64	fr_NH0 int64	fr_NH1 int64	fr_NH2 int64	fr_N_O int64	fr_Ndealkylation1 int64	fr_Ndealkylation2 int64	fr_Nhpyrrole int64	fr_SH int64	fr_aldehyde int64	fr_allylic_oxid int64	fr_amide int64	fr_aniline int64	fr_benzene int64	fr_bicyclic int64	fr_ester int64	fr_ether int64	fr_halogen int64	fr_imidazole int64	fr_ketone int64	fr_ketone_Topliss int64	fr_lactone int64	fr_methoxy int64	fr_nitro int64	fr_nitro_arom int64	fr_nitro_arom_nonortho int64	fr_nitroso int64	fr_para_hydroxylation int64	fr_phenol int64	fr_phenol_noOrthoHbond int64	fr_phos_acid int64	fr_phos_ester int64	fr_priamide int64	fr_pyridine int64	fr_quatN int64	fr_sulfide int64	fr_unbrch_alkane int64	fr_urea int64	SMILE string
900	10.295739	10.295739	0.178159	-1.04597	0.487637	160.173	148.077	160.084792	64	0.320038	-0.480086	0.480086	0.320038	1.636364	2.181818	2.545455	16.367585	10.208462	2.093782	-2.048139	1.845282	-2.342461	5.738553	-0.13837	1.860992	3.387645	157.906385	8.853371	6.332624	6.332624	5.036581	3.265665	3.265665	2.216369	2.216369	1.146485	1.146485	0.527177	0.527177	-1.1	182.377185	9.9	4.675103	5.349438	64.570992	16.156983	6.041841	0	5.90718	0	5.969305	9.589074	0	0	0	0	6.420822	13.468494	0	14.695602	11.876485	0	5.316789	5.733667	19.3864	6.544756	0	0	11.050456	0	0	0	29.56961	9.589074	0	13.344559	0	0	0	92.42	12.011146	9.589074	12.328001	6.544756	0	6.923737	0	0	5.316789	10.840195	0	0	20.433032	10.758551	5.15186	-1.224129	-0.887176	0.258843	1.675685	0	0.666667	11	4	5	0	0	0	0	0	0	3	3	5	4	0	0	0	-1.0755	38.9119	1	0	0	0	0	0	0	0	1	1	2	1	0	0	1	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)NCCC(C(=O)O)N
901	10.731014	10.731014	0.025288	-0.025288	0.731455	218.256	204.144	218.105528	84	0.216383	-0.507941	0.507941	0.216383	1.5	2.3125	3.0625	16.254707	10.110158	2.038422	-2.007988	2.223948	-2.217256	5.841883	-0.118426	2.604955	2.174277	516.713159	11.543606	9.079077	9.079077	7.664704	5.200222	5.200222	3.776763	3.776763	2.51929	2.51929	1.746432	1.746432	-1.97	5,624.098454	10.544562	4.263803	2.160072	93.287615	15.407295	5.749512	0	5.90718	0	0	4.794537	0	0	0	0	30.183374	30.568262	0	9.901065	16.810105	0	10.300767	0	13.344559	6.544756	29.959396	5.749512	5.316789	0	5.749512	0	22.542442	11.215359	0	12.487189	24.395945	0	10.902925	65.12	0	9.901065	11.656692	6.544756	22.887198	6.923737	12.132734	12.263211	10.300767	0	0	0	13.860706	13.155823	2.092847	0.232005	5.220173	2.661663	2.110116	0	0.25	16	3	4	0	0	0	1	1	2	2	3	4	3	0	0	2	1.5521	62.3512	0	0	0	0	0	1	1	1	0	0	1	1	0	0	2	0	0	0	0	1	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
902	10.502041	10.502041	0.035926	-0.035926	0.622799	135.166	126.094	135.068414	52	0.220747	-0.326339	0.326339	0.220747	1.3	1.9	2.4	16.148139	10.302856	1.895615	-1.977438	2.029573	-2.043247	5.879629	-0.113734	1.881014	2.674242	217.959017	7.397341	5.795	5.795	4.787694	3.114808	3.114808	2.047212	2.047212	1.094158	1.094158	0.724749	0.724749	-1.31	195.625462	6.805075	3.011779	1.895375	59.872672	5.316789	0	0	5.90718	0	0	4.794537	0	0	0	18.199101	12.132734	12.611123	0	4.794537	11.594566	0	0	0	6.923737	5.316789	30.331835	0	5.316789	5.687386	0	0	5.90718	4.794537	0	6.923737	30.331835	0	0	29.1	0	4.794537	5.90718	0	5.687386	6.923737	0	30.331835	5.316789	0	0	0	10.502041	2.665833	0.842593	-0.035926	9.365737	0	1.493056	0	0.125	10	1	2	0	0	0	1	0	1	1	1	2	1	0	0	1	1.645	40.7457	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	CC(=O)NC1=CC=CC=C1
903	10.458985	10.458985	0.136157	-1.118472	0.551612	173.168	162.08	173.068808	68	0.325708	-0.479717	0.479717	0.325708	1.583333	2.166667	2.5	16.368252	10.148661	2.163397	-2.099611	1.94576	-2.389949	5.817192	-0.141311	1.963148	3.943591	189.845397	9.560478	6.740873	6.740873	5.574586	3.511404	3.511404	2.335364	2.335364	1.248783	1.248783	0.73745	0.73745	-1.39	316.066751	10.61	5.285247	4.429367	69.757566	15.217853	12.328001	0	5.90718	0	5.969305	4.794537	4.794537	0	0	0	6.420822	13.344559	0	19.490139	18.162646	0	5.316789	0	25.807221	0	0	0	5.316789	0	0	0	29.311014	14.383612	0	19.76538	0	0	0	83.47	17.918326	14.383612	12.841643	6.286161	0	6.923737	0	0	5.316789	5.106527	0	0	30.781223	10.73487	0	-1.527455	-0.951204	0.896246	1.232986	0	0.571429	12	2	5	0	0	0	0	0	0	3	2	5	5	0	0	0	-0.4452	40.5385	1	0	0	0	0	0	0	0	1	1	3	2	0	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)NC(CCC=O)C(=O)O
904	11.110188	11.110188	0.598053	-2.782532	0.267504	309.271	290.119	309.105981	122	0.363842	-0.477261	0.477261	0.363842	1.428571	2	2.428571	16.661384	9.884364	2.533036	-2.441399	2.29975	-2.668053	5.758372	-0.294604	2.389531	3.072095	403.155142	16.369879	11.208991	11.208991	9.618915	6.178171	6.178171	4.910293	4.910293	3.207344	3.207344	2.135781	2.135781	-1.3	23,732.825099	17.750761	6.641639	3.872063	119.134695	40.692816	18.311899	0	5.90718	5.787111	5.969305	4.794537	4.794537	0	0	0	0	13.344559	18.752689	44.965102	11.876485	0	5.316789	0	49.589376	6.606882	0	0	5.316789	0	0	0	85.367349	14.325937	0	13.344559	0	0	0	176.78	61.149006	30.015184	0	0	6.923737	0	0	0	5.316789	14.949918	4.864213	0	22.101308	58.950328	0	-5.173628	-1.26544	-7.482778	0.255996	0	0.818182	21	7	10	0	1	1	0	0	0	8	7	10	5	1	1	1	-3.8718	64.7865	1	5	4	0	0	0	0	0	1	1	2	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
905	10.516064	10.516064	0.333869	-1.015139	0.514273	174.2	160.088	174.100442	70	0.325695	-0.479717	0.479717	0.325695	1.583333	2.166667	2.5	16.368221	10.138699	2.161492	-2.11128	1.953534	-2.392873	5.814485	-0.141277	1.963148	3.865425	170.034424	9.560478	7.039731	7.039731	5.574586	3.775702	3.775702	2.522251	2.522251	1.372513	1.372513	0.824717	0.824717	-1.1	316.066751	10.9	5.537596	4.675103	70.935935	16.156983	6.041841	0	5.90718	0	5.969305	4.794537	4.794537	0	0	0	19.3864	6.923737	0	14.695602	11.876485	0	5.316789	5.733667	25.807221	6.544756	0	0	11.050456	0	0	0	29.56961	9.589074	0	19.76538	0	0	0	92.42	12.011146	9.589074	5.90718	19.3864	0	6.923737	0	0	5.316789	10.840195	0	0	21.001363	10.913316	5.202129	-1.349008	-0.799954	0.974861	1.723959	0	0.714286	12	4	5	0	0	0	0	0	0	3	3	5	5	0	0	0	-0.6854	43.5289	1	0	0	0	0	0	0	0	1	1	2	1	0	0	1	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)NC(CCCN)C(=O)O
906	9.588889	9.588889	0.239583	-0.970648	0.348649	102.093	96.045	102.042927	40	0.324815	-0.479867	0.479867	0.324815	2	2.571429	2.714286	16.366227	10.692559	1.861616	-1.779386	1.621141	-2.007719	5.706981	-0.134777	1.612197	3.139979	88.935697	5.698671	3.664483	3.664483	3.270056	1.689044	1.689044	0.883498	0.883498	0.331957	0.331957	0.130797	0.130797	-1.06	29.01955	5.94	3.142429	4.94	40.660104	10.840195	6.544756	0	0	0	5.969305	9.786942	0	0	0	0	0	0	6.338535	9.901065	12.307841	0	0	10.726072	0	6.544756	0	0	5.733667	0	0	0	23.959124	4.794537	0	0	4.992405	0	0	75.68	5.969305	4.794537	6.544756	0	6.338535	0	0	0	4.992405	10.840195	0	0	12.813426	7.875278	4.721806	-0.970648	0	0.966389	-0.239583	0	0.333333	7	3	4	0	0	0	0	0	0	2	2	4	2	0	0	0	-0.942	25.1822	1	0	0	0	0	0	0	0	1	1	1	0	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(=O)O)N=CN
907	10.339714	10.339714	0.043287	-1.168565	0.376133	174.156	164.076	174.064057	68	0.327998	-0.481229	0.481229	0.327998	1.5	2.083333	2.416667	16.370868	10.152849	2.155357	-2.026423	2.008902	-2.196564	5.763609	-0.139306	1.964033	3.960526	201.724766	9.560478	6.304402	6.304402	5.574586	3.25567	3.25567	2.084592	2.084592	1.182711	1.182711	0.625858	0.625858	-1.59	318.173364	10.41	5.112229	4.261191	68.710686	15.946722	6.041841	0	0	0	11.938611	9.786942	4.794537	0	0	0	6.420822	6.420822	6.338535	19.802129	18.277146	0	0	10.726072	18.883484	0	0	0	5.733667	0	0	0	34.532042	9.589074	0	12.841643	4.992405	0	0	112.98	17.980451	9.589074	12.841643	0	6.338535	0	0	0	4.992405	15.946722	0	0	23.779778	16.691326	4.871161	-2.216276	-1.049907	0.590586	0	0	0.5	12	4	6	0	0	0	0	0	0	3	3	6	5	0	0	0	-0.7086	40.973	2	0	0	0	0	0	0	0	2	2	2	0	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(CC(=O)O)C(C(=O)O)N=CN
908	11.755926	11.755926	0.246574	-1.243716	0.483813	236.227	224.131	236.079707	90	0.320444	-0.480076	0.480076	0.320444	1.411765	2.058824	2.647059	16.3677	10.023621	2.186921	-2.085899	2.162325	-2.322368	6.037942	-0.138011	2.294459	2.878627	444.852501	12.836499	8.920517	8.920517	8.057749	4.867393	4.867393	3.379804	3.379804	2.164406	2.164406	1.312619	1.312619	-2.21	5,488.345007	12.857613	5.759884	3.386905	97.424667	16.156983	6.041841	5.783245	6.410095	0	5.969305	14.383612	0	0	0	12.132734	12.132734	11.984273	5.687386	19.490139	23.850032	0	0	5.733667	12.462662	5.316789	29.82892	0	11.050456	5.687386	0	0	29.311014	9.589074	0	16.77881	24.265468	0	0	109.49	17.794391	14.383612	11.984273	12.097482	0	6.066367	18.199101	0	5.316789	10.840195	0	0	32.621936	10.971304	5.853068	-1.662937	5.081588	0.135041	0	0	0.181818	17	4	6	0	0	0	1	0	1	4	3	6	6	0	0	1	0.2396	60.6874	1	0	0	0	0	0	0	0	1	1	3	2	0	0	1	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O
909	10.364633	10.364633	0.415787	-0.980417	0.557661	177.225	166.137	177.045964	64	0.325718	-0.479717	0.479717	0.325718	1.818182	2.454545	2.818182	32.166363	10.222642	2.138816	-2.08189	1.992684	-2.355707	7.980977	-0.140109	1.970359	3.68638	139.789085	8.690234	6.240873	7.057369	5.218744	3.13463	4.528477	1.956816	2.942414	1.177972	1.821923	0.595933	1.067337	-0.71	230.532054	10.29	6.029677	4.662727	69.354212	10.423316	6.041841	0	6.410095	0	5.969305	4.794537	4.794537	11.761885	0	0	18.429444	0	0	14.695602	24.141286	0	5.316789	0	12.462662	12.008623	0	0	5.316789	0	0	11.761885	35.536392	9.589074	0	6.420822	0	0	0	66.4	12.011146	9.589074	0	12.830917	5.752854	0	11.761885	6.255769	5.316789	5.106527	0	1.553956	20.266256	10.723762	0	-0.246481	-0.736157	2.771998	0	0	0.666667	11	2	4	0	0	0	0	0	0	3	2	5	6	0	0	0	-0.0613	43.6225	1	0	0	0	0	0	0	0	1	1	2	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	CSCCC(C(=O)O)NC=O
910	3.891751	3.891751	1.002176	1.002176	0.604323	125.175	114.087	125.095297	50	0.092127	-0.348458	0.348458	0.092127	1.777778	2.666667	3.222222	14.868554	10.327828	1.885064	-1.925301	1.88649	-2.096949	4.936039	0.77973	2.343378	2.30019	145.346399	6.527098	5.516128	5.516128	4.431852	3.050855	3.050855	1.930399	1.930399	1.199191	1.199191	0.681074	0.681074	-0.83	187.470268	6.292399	3.246017	1.852927	54.5049	10.300767	0	0	0	0	0	0	4.983979	0	0	0	7.047672	24.85635	6.32732	0	0	0	15.284746	0	6.420822	13.592428	18.218092	0	5.316789	0	0	0	23.560385	6.420822	0	5.693928	12.524164	0	0	40.71	0	0	0	0	12.965578	5.693928	6.32732	13.244516	15.284746	0	0	0	6.912584	3.058194	1.184583	0	0	4.568287	1.002176	1.940842	0.5	9	2	3	0	0	0	0	1	1	2	2	3	3	0	0	1	0.1716	36.2184	0	0	0	0	0	2	1	0	0	0	0	0	0	1	2	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CNCCC1=CN=CN1
911	9.458009	9.458009	0.387778	-0.387778	0.67349	151.209	138.105	151.099714	60	0.091376	-0.387084	0.387084	0.091376	1.363636	2	2.545455	16.267179	10.113291	2.025139	-2.082782	2.091518	-2.158779	5.168185	0.177552	2.066173	2.610675	197.977524	8.104448	6.618422	6.618422	5.342535	3.719359	3.719359	2.484159	2.484159	1.581819	1.581819	0.986388	0.986388	-0.86	380.1758	8.238619	4.109203	2.330472	66.870325	10.423316	0	0	0	0	0	0	0	0	0	30.331835	12.611123	6.544756	6.103966	5.106527	0	0	5.316789	0	6.103966	13.592428	35.895287	0	5.316789	0	0	0	18.698956	0	0	11.667418	30.331835	0	0	32.26	0	5.106527	6.103966	6.544756	5.563451	0	0	37.379507	5.316789	0	0	0	0	12.373954	0.960046	0	9.627018	-0.387778	0.601204	1.825556	0.333333	11	2	2	0	0	0	1	0	1	2	2	2	3	0	0	1	0.9394	45.3285	0	1	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CNCC(C1=CC=CC=C1)O
912	10.920144	10.920144	0.481991	-0.826129	0.726068	218.256	204.144	218.105528	84	0.320531	-0.480072	0.480072	0.320531	1.5	2.25	2.9375	16.36788	10.054597	2.164949	-2.092964	2.184349	-2.351735	5.838586	-0.138796	2.685473	2.300987	504.442999	11.543606	9.02667	9.02667	7.719545	5.171583	5.171583	3.74312	3.74312	2.745515	2.745515	1.833258	1.833258	-1.81	6,394.11045	10.699326	4.365061	1.920763	93.287615	15.407295	6.041841	0	0	0	5.969305	4.794537	0	0	0	18.199101	18.677491	23.52059	0	9.901065	16.87223	0	10.300767	0	12.462662	7.047672	36.025763	0	5.316789	0	0	0	29.149324	11.215359	0	5.563451	30.462312	0	10.902925	65.12	12.011146	4.794537	0	6.420822	16.466376	0	7.047672	30.462312	10.300767	5.106527	0	0	14.055972	12.849517	2.0649	-0.826129	7.340438	2.354954	0	1.660349	0.25	16	3	4	0	0	0	1	1	2	2	3	4	4	0	0	2	1.383	62.4862	1	0	0	0	0	1	1	0	1	1	1	0	0	0	2	0	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	CNC(CC1=CNC2=CC=CC=C21)C(=O)O
913	11.268783	11.268783	0.012589	-1.595029	0.38201	289.24	274.12	289.079766	112	0.371647	-0.48122	0.48122	0.371647	0.9	1.5	1.95	16.378506	10.074812	2.207438	-2.131675	2.033984	-2.404909	6.321089	-0.148759	2.339627	4.20144	416.646187	15.706742	10.495766	10.495766	9.234959	5.7377	5.7377	3.972633	3.972633	2.334416	2.334416	1.31802	1.31802	-2.45	12,711.195445	17.55	8.617162	7.795298	113.128846	20.636371	6.041841	0	11.690425	0	17.907916	14.383612	9.589074	0	0	0	12.841643	12.841643	6.420822	39.292268	29.598341	0	5.316789	0	38.145949	0	0	0	5.316789	0	0	0	50.959764	23.972686	0	32.104108	0	0	0	158.07	42.061003	23.972686	25.683286	0	0	0	0	0	5.316789	15.319582	0	0	53.402737	27.659281	0	-5.880925	-1.279732	-1.234695	0	0	0.545455	20	4	9	0	0	0	0	0	0	5	4	9	10	0	0	0	-0.7554	62.9301	3	0	0	0	0	0	0	0	3	3	5	2	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(CC(C(=O)O)NC(=O)CCC(=O)O)CC(=O)C(=O)O
914	10.579565	10.579565	0.049587	0.049587	0.359171	244.383	216.159	244.226312	102	0.216373	-0.356298	0.356298	0.216373	0.882353	1.411765	1.941176	16.148075	10.266388	1.916648	-2.057739	1.849122	-2.256488	5.721819	-0.118453	2.300533	2.914131	175.888564	12.769738	11.056666	11.056666	8.270056	6.630139	6.630139	4.185852	4.185852	2.41906	2.41906	1.45487	1.45487	-0.65	5,077.276824	16.35	13.415147	15.35	104.904614	21.684033	0	0	5.90718	0	0	4.794537	0	0	0	0	58.407069	13.468494	0	4.794537	5.90718	0	15.950366	5.733667	32.607024	39.268538	0	0	21.684033	0	0	0	45.175718	4.794537	0	32.607024	0	0	0	79.18	0	4.794537	5.90718	0	52.110182	12.841643	6.923737	0	15.950366	5.733667	0	0	10.579565	9.493957	5.391352	0.049587	0	4.439244	7.212962	0	0.916667	17	5	5	0	0	0	0	0	0	4	4	5	12	0	0	0	-0.1792	71.9455	0	0	0	0	0	0	0	0	0	0	1	1	0	0	3	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10	0	CC(=O)NCCCNCCCCNCCCN
915	5.848981	5.848981	0.061343	-0.061343	0.477565	153.189	142.101	153.101445	60	0.150832	-0.355648	0.355648	0.150832	1.818182	2.636364	3.454545	15.325609	10.267866	2.218417	-2.286862	2.221946	-2.389599	5.428879	0.253239	2.446712	2.37899	255.230251	7.844935	6.333585	6.333585	5.287694	3.517683	3.517683	2.701547	2.701547	1.935358	1.935358	1.188914	1.188914	-1.07	570.08401	6.628448	2.212923	0.891745	64.598793	16.034435	6.165776	5.817863	0	0	0	4.89991	4.983979	0	0	0	7.047672	0	18.689939	0	5.817863	0	14.867867	5.733667	6.165776	19.033152	12.021248	0	11.050456	5.817863	0	0	28.58423	0	0	11.859704	6.32732	0	0	69.97	0	0	6.165776	0	18.180482	0	6.32732	11.947582	15.284746	5.733667	0	0	9.066296	3.126343	6.806157	0.870926	0	1.588148	0.749028	1.959769	0.5	11	4	5	0	1	1	0	1	1	4	3	5	0	0	0	2	-0.3182	41.7688	0	0	0	0	0	2	1	0	0	0	0	0	0	2	2	1	0	0	0	1	0	0	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CN1CNC2=C(C1N)NC=N2
916	11.12183	11.12183	0.24655	-1.351921	0.443327	247.203	234.099	247.069202	96	0.325711	-0.481229	0.481229	0.325711	0.882353	1.411765	1.823529	16.373708	10.126504	2.204148	-2.12332	1.993952	-2.406976	5.852772	-0.14281	2.199784	4.150487	325.306059	13.422285	8.880411	8.880411	7.824275	4.783576	4.783576	3.28449	3.28449	1.84612	1.84612	1.012156	1.012156	-2.12	3,031.302926	14.88	7.202548	7.768217	96.23744	20.636371	6.041841	0	5.90718	0	17.907916	14.383612	4.794537	0	0	0	6.420822	12.841643	6.420822	34.497731	23.815096	0	5.316789	0	31.725127	0	0	0	5.316789	0	0	0	45.176519	19.178149	0	25.683286	0	0	0	141	42.69858	19.178149	12.841643	0	0	0	0	0	5.316789	15.319582	0	0	42.191704	27.429353	0	-4.422491	-1.312597	-1.385969	0	0	0.555556	17	4	8	0	0	0	0	0	0	4	4	8	8	0	0	0	-0.7146	53.3061	3	0	0	0	0	0	0	0	3	3	4	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(CC(=O)O)C(C(=O)O)NC(=O)CCC(=O)O
917	11.125231	11.125231	0.115719	-1.197106	0.434515	233.22	218.1	233.089937	92	0.325696	-0.48122	0.48122	0.325696	1.125	1.75	2.1875	16.370567	10.130884	2.188203	-2.127565	1.985954	-2.40487	5.849092	-0.142074	2.20339	4.023423	264.724825	12.552042	8.67927	8.67927	7.468433	4.818519	4.818519	3.217911	3.217911	1.850155	1.850155	1.039755	1.039755	-1.63	2,192.373025	14.37	7.634374	6.769286	92.075918	20.636371	6.041841	0	5.90718	0	11.938611	9.589074	4.794537	0	0	0	12.841643	13.027704	6.420822	29.703194	17.84579	0	5.316789	0	31.725127	6.606882	0	0	5.316789	0	0	0	45.814095	14.383612	0	25.683286	0	0	0	123.93	23.887631	14.383612	32.290168	0	0	0	0	0	5.316789	15.319582	0	0	31.957593	27.748767	0	-2.928474	-1.075514	-0.211079	-0.15796	0	0.666667	16	4	7	0	0	0	0	0	0	4	4	7	8	0	0	0	-0.8069	52.7561	2	1	1	0	0	0	0	0	2	2	3	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(CC(C(=O)O)NC(=O)CCC(=O)O)CO
918	11.156481	11.156481	0.220498	-1.141551	0.431423	232.236	216.108	232.105922	92	0.325695	-0.48122	0.48122	0.325695	1.1875	1.8125	2.25	16.370439	10.126375	2.187083	-2.128977	1.981781	-2.406555	5.849109	-0.142025	2.20339	4.023423	266.62496	12.552042	8.809407	8.809407	7.468433	4.91054	4.91054	3.28298	3.28298	1.896165	1.896165	1.066319	1.066319	-1.63	2,192.373025	14.37	7.634374	6.769286	92.621575	21.263511	6.041841	0	5.90718	0	11.938611	9.589074	4.794537	0	0	0	19.3864	6.420822	6.420822	24.596666	17.84579	0	5.316789	5.733667	31.725127	6.544756	0	0	11.050456	0	0	0	40.645442	14.383612	0	25.683286	0	0	0	129.72	23.887631	14.383612	19.262465	12.965578	0	0	0	0	5.316789	15.946722	0	0	32.046189	19.337819	5.222817	-2.812102	-0.995514	0.192085	0.34204	0	0.666667	16	5	7	0	0	0	0	0	0	4	4	7	8	0	0	0	-0.8405	54.7247	2	0	0	0	0	0	0	0	2	2	3	1	0	0	1	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(CC(C(=O)O)NC(=O)CCC(=O)O)CN
919	10.739306	10.739306	0.075231	-0.09838	0.454837	129.163	118.075	129.090212	52	0.317888	-0.337825	0.337825	0.317888	1.888889	2.555556	3	16.166482	10.263972	2.19221	-2.290836	1.989084	-2.534724	5.743121	0.173185	1.828959	2.512357	125.371515	6.853371	5.424376	5.424376	4.215214	2.978278	2.978278	2.198857	2.198857	1.534142	1.534142	0.795942	0.795942	-0.77	109.737515	6.351507	2.225127	1.129853	54.004297	15.950366	0	0	0	0	6.031115	0	4.794537	0	0	0	6.420822	13.592428	6.165776	4.794537	6.031115	0	10.216698	5.733667	12.586597	13.592428	0	0	11.050456	4.794537	0	0	30.689228	0	0	6.420822	0	0	0	58.36	0	4.794537	12.19689	6.544756	6.420822	4.89991	7.047672	0	5.316789	5.733667	0	0	12.242778	2.669167	5.53375	0	-0.075231	0.737176	0.69875	1.693611	0.8	9	3	4	0	1	1	0	0	0	2	2	4	0	1	1	1	-0.6837	33.7541	0	0	0	0	0	0	0	0	0	0	1	1	0	1	1	1	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	CN1C(CCNC1=O)N
920	10.579251	10.579251	0.156713	-1.07509	0.487637	160.173	148.077	160.084792	64	0.319983	-0.480086	0.480086	0.319983	1.636364	2.181818	2.545455	16.367586	10.149183	2.116045	-2.033848	1.930494	-2.314435	5.775004	-0.138284	1.986602	3.535026	157.906385	8.853371	6.332624	6.332624	5.074586	3.265665	3.265665	2.156582	2.156582	1.27844	1.27844	0.535072	0.535072	-1.1	208.59321	9.9	4.675103	4.323324	64.570992	16.156983	6.041841	0	5.90718	0	5.969305	9.589074	0	0	0	0	6.420822	13.468494	0	14.695602	11.876485	0	5.316789	5.733667	18.883484	7.047672	0	0	11.050456	0	0	0	30.072525	9.589074	0	12.841643	0	0	0	92.42	12.011146	9.589074	18.748823	0	0	7.047672	0	0	5.316789	10.840195	0	0	20.722685	10.682709	5.139937	-1.26796	-0.937685	0.332315	0	1.494667	0.666667	11	4	5	0	0	0	0	0	0	3	3	5	4	0	0	0	-1.0755	38.9119	1	0	0	0	0	0	0	0	1	1	2	1	0	0	1	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CNC(=O)CCC(C(=O)O)N
921	0	0	0	0	0.246672	22.99	22.99	22.989221	0	1	1	1	1	1	1	1	null	null	null	null	null	null	null	null	0	0	0	0	1	3	0	0	0	0	0	0	0	0	0	1	0	2	0	1	29.781877	0	0	0	0	0	29.557286	0	0	0	0	0	0	0	0	29.557286	0	0	0	0	0	0	0	0	29.557286	0	0	0	0	0	0	0	0	0	0	0	0	0	29.557286	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	-2.996	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[Na+]
922	0	0	0	0	0.307892	23.998	22.99	23.997594	2	null	null	null	null	1	1	1	null	null	null	null	null	null	null	null	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	2	0	1	29.781877	0	0	0	0	0	29.557286	0	0	0	0	0	0	0	0	0	29.557286	0	0	0	0	0	0	0	0	0	0	0	29.557286	0	0	0	0	0	0	0	0	0	29.557286	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	-0.6485	7.149	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[NaH]
923	12.384836	12.384836	0.044604	-5.617818	0.076777	663.43	636.214	663.109122	240	0.478293	-0.755811	0.755811	0.478293	1.045455	1.727273	2.454545	31.270372	10.122966	2.492086	-2.26202	2.582163	-2.45998	7.600467	-0.765412	3.606233	1.157628	1,628.620108	31.973963	22.192616	23.98147	20.671142	12.58298	15.539019	9.668573	12.669706	6.738192	9.304302	4.568826	6.621723	-3.01	4,391,373,025.084091	32.385361	12.410403	6.649831	245.954212	55.677741	47.927304	36.190595	0	19.957778	7.822697	18.450432	23.827615	4.5671	0	0	6.066367	6.066367	19.541084	71.536518	38.534315	0	19.519035	5.733667	49.079601	18.947431	42.744513	0	20.927846	5.817863	0	15.645394	100.583298	31.961948	0	22.813791	37.181061	0	11.163878	321.09	83.845939	44.137567	22.545192	0	6.32732	39.987941	0	0	28.310061	20.941061	51.538152	0	45.533575	41.56159	11.380328	-0.728673	2.816635	-7.054673	-1.885914	-11.049908	0.47619	44	9	21	0	2	2	0	3	3	18	7	23	11	2	2	5	-3.6479	137.1583	0	4	4	1	0	5	0	0	0	0	1	1	0	5	0	2	0	0	0	0	0	0	0	1	1	0	1	0	2	0	1	0	0	0	0	0	0	0	0	0	0	0	2	2	1	1	0	0	0	0	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
924	12.424836	12.424836	0.050522	-5.369591	0.074676	664.438	636.214	664.116398	240	0.480708	-0.387419	0.480708	0.387419	0.977273	1.613636	2.272727	31.270372	10.122966	2.49976	-2.200466	2.604278	-2.459972	7.607541	-0.765407	3.606233	1.157628	1,628.620108	31.973963	22.231581	24.020435	20.671142	12.600406	15.591296	9.689915	12.733733	6.746403	9.348027	4.575751	6.666621	-3.01	4,391,373,025.084091	32.385361	12.410403	6.649831	245.954212	51.153994	47.927304	36.190595	0	12.135081	15.645394	18.409131	24.082032	8.877731	0	0	6.066367	6.066367	19.541084	71.536518	38.534315	0	19.519035	5.733667	49.079601	18.947431	42.744513	0	16.034435	5.817863	0	15.645394	105.47671	31.961948	0	22.813791	37.181061	0	11.163878	318.26	83.845939	44.137567	22.545192	0	6.32732	39.987941	0	0	23.786314	25.464808	52.020513	0	43.312164	41.619969	11.417583	-0.714491	2.834899	-6.846482	-1.795636	-10.737408	0.47619	44	10	21	0	2	2	0	3	3	17	8	23	11	2	2	5	-3.0159	139.3771	0	4	4	1	0	5	0	0	0	0	1	1	0	5	0	2	0	0	0	0	0	0	0	1	1	0	1	0	2	0	1	0	0	0	0	0	0	0	0	0	0	0	2	2	1	1	0	0	0	0	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
925	12.141925	12.141925	0.07025	-5.246741	0.159675	543.319	520.135	543.076759	196	0.480708	-0.387904	0.480708	0.387904	1	1.657143	2.285714	31.27037	10.128388	2.462717	-2.202571	2.60333	-2.333318	7.607522	-0.05057	3.428714	1.341754	1,151.642464	25.543241	17.619124	19.407979	16.383448	9.966881	12.957771	7.669264	10.713082	5.264898	7.866522	3.47961	5.57048	-1.63	51,917,420.459399	26.43352	10.024799	5.700529	195.601143	45.420326	48.467819	17.692941	0	0	15.645394	13.614594	24.082032	4.310631	0	0	0	0	26.147966	62.174881	32.627135	0	19.519035	0	42.851699	25.554313	12.65464	0	5.733667	5.817863	0	15.645394	106.176412	31.961948	0	6.227901	12.65464	0	11.163878	271.29	71.710858	39.343029	23.588623	0	6.32732	10.89442	0	0	28.310061	15.207393	49.201489	0	31.295186	39.680388	6.122553	0.07025	0	-7.171331	-1.820132	-10.433959	0.666667	35	8	18	0	2	2	0	2	2	16	7	20	9	2	2	4	-2.6011	110.0522	0	4	4	1	0	4	0	0	0	0	0	0	0	4	0	1	0	0	0	0	0	0	0	0	1	0	1	0	2	0	1	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O)O)O
926	12.427795	12.427795	0.051655	-5.366118	0.11329	665.446	636.214	665.124772	242	0.480708	-0.387419	0.480708	0.387419	0.954545	1.545455	2.159091	31.270372	10.092906	2.48095	-2.281926	2.604271	-2.39904	7.607543	-0.114508	3.606233	1.147195	1,555.958627	31.973963	22.361337	24.150192	20.671142	12.740199	15.73109	9.840521	12.884339	6.876451	9.478074	4.67853	6.7694	-2.88	4,391,373,025.084091	32.511482	12.48748	6.698796	246.667005	56.053903	48.467819	23.920842	5.90718	0	15.645394	18.409131	24.082032	4.310631	0	6.07602	6.420822	17.973014	19.541084	66.969418	38.534315	0	24.418945	5.733667	55.500422	18.947431	36.703675	0	11.467335	5.817863	0	15.645394	116.604521	36.756485	0	12.648723	36.703675	0	11.163878	317.62	83.845939	44.137567	28.975667	0	6.32732	28.194239	6.07602	0	19.262567	29.988555	50.823881	0	44.61966	41.641259	11.577501	-0.657802	0	-4.879179	-1.785273	-10.728936	0.52381	44	10	21	0	3	3	0	2	2	18	8	23	11	2	2	5	-2.6864	141.8466	0	4	4	1	0	4	0	0	0	0	1	1	0	5	0	2	0	0	0	0	0	0	1	1	1	0	1	0	2	0	1	0	0	0	0	0	0	0	0	0	0	0	2	2	1	0	0	0	0	0	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
927	12.560373	12.560373	0.002856	-5.523303	0.062571	744.417	715.185	744.082729	264	0.480708	-0.387389	0.480708	0.387389	0.958333	1.604167	2.229167	31.270443	10.122966	2.513276	-2.216235	2.605975	-2.459972	7.607623	-0.765407	3.641674	1.209321	1,810.073045	35.181069	23.942505	26.625786	22.355593	13.343058	17.864245	10.259924	14.495715	6.981015	10.100699	4.831039	7.467851	-2.86	20,686,981,828.72528	36.421339	13.804902	8.118448	267.411601	55.834289	47.927304	36.190595	0	12.135081	23.468091	22.932878	28.64708	8.877731	0	0	6.066367	6.066367	19.541084	85.305609	46.357012	0	19.519035	5.733667	49.079601	18.947431	42.744513	0	16.034435	5.817863	0	23.468091	110.157006	41.050744	0	22.813791	37.181061	0	11.163878	364.79	91.668636	53.382911	22.545192	0	17.22174	29.093521	0	0	23.786314	29.988555	68.376694	0	62.158815	31.521916	11.104122	-0.847754	2.78975	-8.385718	-2.03258	-16.26858	0.47619	48	11	24	0	2	2	0	3	3	18	9	27	13	2	2	5	-2.8989	150.2874	0	3	3	1	0	5	0	0	0	0	1	1	0	5	0	2	0	0	0	0	0	0	0	1	1	0	1	0	2	0	1	0	0	0	0	0	0	0	0	0	0	0	3	3	1	1	0	0	0	0	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N
928	12.563332	12.563332	0.004241	-5.51983	0.095118	745.425	715.185	745.091102	266	0.480708	-0.387419	0.480708	0.387419	0.9375	1.5625	2.1875	31.270443	10.092906	2.505793	-2.281929	2.605981	-2.399041	7.607625	-0.114512	3.641674	1.199758	1,736.163288	35.181069	24.072261	26.755543	22.355593	13.482851	18.004038	10.41053	14.646321	7.111062	10.230746	4.933818	7.570631	-2.73	20,686,981,828.72528	36.548067	13.882302	8.171345	268.124395	60.734199	48.467819	23.920842	5.90718	0	23.468091	22.932878	28.64708	4.310631	0	6.07602	6.420822	17.973014	19.541084	80.738509	46.357012	0	24.418945	5.733667	55.500422	18.947431	36.703675	0	11.467335	5.817863	0	23.468091	121.284817	45.845281	0	12.648723	36.703675	0	11.163878	364.15	91.668636	53.382911	28.975667	0	17.22174	23.37584	0	0	23.786314	29.988555	67.212061	0	63.439606	31.541663	11.26404	-0.791065	0	-6.4687	-2.022216	-16.258722	0.52381	48	11	24	0	3	3	0	2	2	19	9	27	13	2	2	5	-2.5694	152.7569	0	3	3	1	0	4	0	0	0	0	1	1	0	5	0	2	0	0	0	0	0	0	1	1	1	0	1	0	2	0	1	0	0	0	0	0	0	0	0	0	0	0	3	3	1	0	0	0	0	0	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O
929	2.12037	2.12037	1.310185	1.310185	0.511431	128.174	120.11	128.0626	48	-0.018404	-0.06163	0.06163	0.018404	0.5	0.8	1.1	13.897201	10.132094	1.845798	-1.919799	2.105716	-1.665455	5.814842	1.751104	2.050414	2.888052	271.015182	6.811555	5.618802	5.618802	4.966326	3.404701	3.404701	2.347151	2.347151	1.658689	1.658689	1.132906	1.132906	-1.3	348.570462	5.48223	2.143053	0.780534	60.113068	0	0	0	0	0	0	0	0	0	0	48.530937	10.772448	0	0	0	10.772448	0	0	0	0	0	48.530937	0	0	0	0	0	0	0	0	0	48.530937	0	10.772448	0	0	0	0	0	0	10.772448	0	0	48.530937	0	0	0	0	2.62037	0	0	16.712963	0	0	0	0	10	0	0	0	0	0	2	0	2	0	0	0	0	0	0	2	2.8398	43.948	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C2C=CC=CC2=C1
930	12.097298	12.097298	0.093364	-0.502963	0.742114	272.256	260.16	272.068473	102	0.173909	-0.507967	0.507967	0.173909	1	1.7	2.4	16.493222	9.952599	2.301702	-2.256795	2.411049	-2.199281	6.022723	0.084465	2.375361	1.99891	675.408383	14.275656	10.406696	10.406696	9.541714	6.091316	6.091316	4.663358	4.663358	3.249848	3.249848	2.300065	2.300065	-2.69	38,062.778069	12.349246	4.45013	2.028843	114.235261	20.056445	34.665465	5.783245	0	0	0	4.794537	0	0	0	12.132734	17.696186	12.132734	6.420822	24.850982	5.783245	0	0	0	12.524788	0	47.525105	22.998047	4.736863	0	22.998047	0	21.102827	0	0	28.446228	36.398202	0	0	86.99	6.103966	20.114119	40.765565	0	11.629819	18.199101	12.132734	0	0	4.736863	5.667452	0	12.097298	28.434826	0.835612	-0.402975	8.777385	-0.409599	0	0	0.133333	20	3	5	0	1	1	2	0	2	5	3	5	1	0	0	3	2.5099	70.1949	0	0	0	0	0	0	0	3	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	1	0	0	1	1	0	0	0	0	0	0	0	3	3	0	0	0	0	0	0	0	0	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
931	6.75	6.75	2.25	2.25	0.318396	34.038	30.006	34.02874	14	-0.215681	-0.222294	0.222294	0.215681	1.5	1.5	1.5	16.414388	13.591612	0.781018	-1.218993	0.18015	-2.41945	1.493409	-0.669609	1	1	2	2	1.15432	1.15432	1	0.316228	0.316228	0	0	0	0	0	0	-0.08	2	1.92	0.92	-14.58	12.462472	0	0	0	0	0	0	0	11.104228	0	0	0	0	0	0	11.104228	0	0	0	0	0	0	0	0	5.896975	0	0	0	5.207253	0	0	0	0	0	0	47.87	0	0	0	0	0	0	0	0	5.896975	5.207253	0	0	0	6.75	0	2.25	0	0	0	0	0	2	4	2	0	0	0	0	0	0	1	2	2	0	0	0	0	-1.3825	4.6746	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	[NH3+]O
932	0	0	0	0	0.344145	58.693	58.693	57.934246	8	2	2	2	2	1	1	1	null	null	null	null	null	null	null	null	0	0	0	0	0.316228	1.30384	0	0	0	0	0	0	0	0	0	0.493506	0	1.493506	0.519822	4.59877	17.41523	0	0	0	0	0	16.491424	0	0	0	0	0	0	0	0	16.491424	0	0	0	0	0	0	0	0	0	0	0	0	0	16.491424	0	0	0	0	0	0	0	0	16.491424	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	-0.0025	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[Ni+2]
933	0	0	0	0	0.344145	58.693	58.693	57.935343	10	0	0	0	0	1	1	1	null	null	null	null	null	null	null	null	0	0	0	0	0.316228	1.30384	0	0	0	0	0	0	0	0	0	0.493506	0	1.493506	0.519822	4.59877	17.41523	0	0	0	0	0	0	0	0	0	0	0	0	16.491424	0	16.491424	0	0	0	0	0	0	0	0	0	0	0	0	0	16.491424	0	0	0	0	0	0	0	0	16.491424	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	-0.0025	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[Ni]
934	10.383148	10.383148	0.441574	-0.441574	0.577263	122.127	116.079	122.048013	46	0.249762	-0.365551	0.365551	0.249762	1.666667	2.444444	2.777778	16.146291	10.272057	1.943739	-1.882815	1.907964	-2.099762	5.91746	0.099973	1.900373	2.981455	207.557662	6.690234	4.742213	4.742213	4.30453	2.503214	2.503214	1.605951	1.605951	0.946055	0.946055	0.508512	0.508512	-1.38	129.225339	5.751234	2.259334	1.252832	52.517406	5.733667	0	0	5.90718	0	0	9.778516	0	0	0	0	12.132734	12.393687	5.563451	4.794537	5.90718	0	4.983979	5.733667	0	0	30.089873	0	5.733667	0	0	0	10.891158	0	0	10.357989	24.526421	0	0	55.98	5.90718	4.794537	0	5.563451	0	6.196844	18.329578	0	4.983979	5.733667	0	0	14.088241	0	5.376944	-0.441574	3.28713	3.022593	0	0	0	9	2	3	0	0	0	0	1	1	2	1	3	1	0	0	1	0.1805	32.7549	0	0	0	0	0	1	0	0	0	0	1	1	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	C1=CC(=CN=C1)C(=O)N
935	10.049815	10.049815	0.108796	-1.191574	0.501576	122.103	118.071	122.024752	46	0.073029	-0.544756	0.544756	0.073029	1.666667	2.444444	2.777778	16.365574	10.289207	1.866129	-1.9665	1.903728	-2.215546	5.845489	-0.254581	1.900373	2.981455	207.557662	6.690234	4.573111	4.573111	4.30453	2.418663	2.418663	1.529158	1.529158	0.897239	0.897239	0.483505	0.483505	-1.38	129.225339	5.751234	2.259334	1.252832	51.971749	9.901065	0	0	0	0	0	4.983979	0	0	0	6.066367	6.066367	17.957139	5.969305	9.901065	5.969305	0	4.983979	0	0	0	30.089873	0	5.106527	0	0	0	10.953284	0	0	10.357989	24.526421	0	0	53.02	5.969305	9.901065	5.563451	0	0	18.460054	6.066367	0	4.983979	0	0	0	13.634907	10.049815	0.108796	-1.191574	2.97963	2.751759	0	0	0	9	0	3	0	0	0	0	1	1	3	0	3	1	0	0	1	-0.5549	28.5675	0	0	0	0	1	1	0	0	1	1	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	C1=CC(=CN=C1)C(=O)[O-]
936	10.160926	10.160926	0.219907	-0.941574	0.599869	123.111	118.071	123.032028	46	0.336759	-0.477599	0.477599	0.336759	1.666667	2.444444	2.777778	16.365574	10.289207	1.972084	-1.870017	1.92384	-1.944605	5.864418	0.069621	1.900373	2.981455	207.557662	6.690234	4.612077	4.612077	4.30453	2.438146	2.438146	1.546853	1.546853	0.908488	0.908488	0.489267	0.489267	-1.38	129.225339	5.751234	2.259334	1.252832	51.971749	5.106527	0	0	0	0	5.969305	4.983979	4.794537	0	0	0	12.132734	12.393687	5.563451	9.901065	5.969305	0	4.983979	0	0	0	30.089873	0	0	0	0	0	16.059811	0	0	10.357989	24.526421	0	0	50.19	5.969305	4.794537	5.563451	0	0	18.460054	6.066367	0	4.983979	5.106527	0	0	13.786019	8.344815	0.219907	-0.941574	3.08213	2.842037	0	0	0	9	1	3	0	0	0	0	1	1	2	1	3	1	0	0	1	0.7798	31.1963	0	0	0	0	1	1	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	C1=CC(=CN=C1)C(=O)O
937	11.140668	11.140668	0.169173	-4.717774	0.298831	335.229	319.101	335.063879	122	0.469171	-0.387201	0.469171	0.387201	1.409091	2.090909	2.681818	31.204462	10.122967	2.484424	-2.131871	2.372023	-2.459971	7.458299	-0.765406	2.722606	2.140593	605.509784	16.491199	11.219534	12.113961	10.187359	6.211287	7.741584	4.736719	5.976072	3.144686	3.630107	2.080538	2.421654	-1.39	64,207.209848	16.971634	6.386586	3.871377	124.499893	30.470408	17.771384	18.497654	0	12.135081	7.822697	9.318284	4.565048	4.5671	0	0	6.066367	6.066367	6.606882	43.187173	13.729877	0	0	5.733667	24.5398	6.606882	30.089873	0	10.300767	0	0	7.822697	50.825839	13.825658	0	16.58589	24.526421	0	0	163.42	44.876559	19.57264	5.563451	0	0	29.093521	0	0	4.523747	20.257354	21.598108	0	28.426985	19.83022	5.323734	-0.677067	2.965277	-2.175152	-0.602109	-4.717774	0.454545	22	6	10	0	1	1	0	1	1	6	5	11	5	1	1	2	-2.1985	69.0746	0	2	2	0	0	1	0	0	0	0	1	1	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	1	0	0	0	0	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N
938	11.050586	11.050586	0.25948	-1.184929	0.452507	255.25	240.13	255.097548	98	0.291552	-0.393564	0.393564	0.291552	1.444444	2.166667	2.722222	16.562253	10.123056	2.474353	-2.094326	2.244558	-2.459954	5.915457	-0.765423	2.660369	2.266743	452.814642	13.284093	9.50861	9.50861	8.540913	5.473691	5.473691	4.13295	4.13295	2.917654	2.917654	1.923139	1.923139	-1.54	13,660.996614	12.905069	4.986884	2.206114	103.042503	25.790113	17.771384	18.497654	0	12.135081	0	4.794537	0	4.5671	0	0	6.066367	6.066367	6.606882	29.418082	5.90718	0	0	5.733667	24.5398	6.606882	30.089873	0	10.300767	0	0	0	46.145543	4.736863	0	16.58589	24.526421	0	0	116.89	37.053862	15.007592	5.563451	0	0	16.83031	12.263211	0	0	15.577058	6.750914	0	11.050586	28.428743	5.411251	-0.600839	3.106098	-1.082066	-0.398019	0	0.454545	18	5	7	0	1	1	0	1	1	5	4	7	3	1	1	2	-2.3155	58.1643	0	3	3	0	0	1	0	0	0	0	1	1	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	C1=CC(=C[N+](=C1)C2C(C(C(O2)CO)O)O)C(=O)N
939	10.918446	10.918446	0.053049	-4.734303	0.315297	336.213	321.093	336.047894	122	0.469171	-0.477476	0.477476	0.469171	1.363636	2.045455	2.636364	31.204462	10.123525	2.484721	-2.131848	2.372057	-2.45797	7.458299	-0.765423	2.722606	2.140593	602.980459	16.491199	11.089397	11.983824	10.187359	6.146219	7.676515	4.677621	5.916974	3.107119	3.59254	2.061293	2.402409	-1.39	64,207.209848	16.971634	6.386586	3.871377	123.954236	29.843268	17.771384	18.497654	0	6.227901	13.792002	4.523747	9.359585	4.5671	0	0	6.066367	6.066367	6.606882	48.293701	13.792002	0	0	0	24.5398	6.606882	30.089873	0	4.5671	0	0	7.822697	55.994492	13.825658	0	16.58589	24.526421	0	0	157.63	44.938685	19.57264	5.563451	0	0	29.093521	0	0	4.523747	19.630214	21.443403	0	28.176985	28.697355	-0.053049	-1.177067	2.760277	-2.51458	-0.6268	-4.734303	0.454545	22	5	10	0	1	1	0	1	1	6	5	11	5	1	1	2	-1.5992	67.516	0	2	2	0	1	1	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	1	0	0	0	0	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O
940	4.137037	4.137037	0.609907	0.609907	0.626152	162.236	148.124	162.115698	64	0.03603	-0.299307	0.299307	0.03603	1.583333	2.5	3.083333	15.143578	10.081263	2.214113	-2.18286	2.286229	-2.168352	5.143792	0.316712	2.530427	2.194592	245.275309	8.388905	7.402499	7.402499	5.87701	4.478978	4.478978	3.424993	3.424993	2.589629	2.589629	1.904487	1.904487	-0.89	1,072.900983	7.743336	3.232934	1.344571	73.229764	0	0	0	0	0	0	9.883888	0	0	0	6.066367	38.06389	18.435528	0	0	0	0	9.883888	0	18.883484	13.592428	30.089873	0	0	0	0	0	23.476317	0	0	24.446936	24.526421	0	0	16.13	0	0	0	6.041841	0	24.949851	0	18.460054	22.997927	0	0	0	6.536852	0	1.358796	0	4.791435	6.405945	1.221787	2.185185	0.5	12	0	2	0	1	1	0	1	1	2	0	2	1	1	1	2	1.8483	48.842	0	0	0	0	0	1	0	0	0	0	0	0	0	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	CN1CCCC1C2=CN=CC=C2
941	8.25	8.25	1.75	-1.75	0.287046	62.004	62.004	61.988366	24	0.068882	-0.356294	0.356294	0.068882	1.5	1.5	1.5	16.873174	13.134757	1.452497	-1.737978	1.440135	-1.744304	4.031813	-0.402482	0.811278	2.803039	26.264663	3.57735	1.671958	1.671958	1.732051	0.547723	0.547723	0.223607	0.223607	0	0	0	0	-0.8	3.245112	3.2	0.654545	0.075	21.775557	15.321571	0	0	0	0	0	0	0	0	0	0	0	0	5.086619	5.086619	0	0	0	0	0	0	15.321571	0	0	0	0	0	5.086619	0	15.321571	0	0	0	0	66.2	5.086619	0	0	0	0	0	0	0	0	15.321571	0	0	8.25	14.75	0	0	0	0	0	0	0	4	0	4	0	0	0	0	0	0	3	0	4	0	0	0	0	-0.2391	10.3614	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[N+](=O)([O-])[O-]
942	8.361111	8.361111	1.5	-1.5	0.308506	63.012	62.004	62.995643	24	0.291295	-0.327752	0.327752	0.291295	2	2	2	16.873174	13.134757	1.650618	-1.556408	1.378063	-1.809588	3.831461	-0.742461	0.811278	2.803039	26.264663	3.57735	1.710924	1.710924	1.732051	0.565148	0.565148	0.237835	0.237835	0	0	0	0	-0.8	3.245112	3.2	0.654545	0.075	21.775557	5.207253	0	0	0	5.086619	0	0	0	0	10.114318	0	0	0	0	10.293872	0	0	0	0	0	0	10.114318	0	0	0	0	0	10.293872	0	10.114318	0	0	0	0	63.37	5.086619	0	0	0	0	0	0	0	0	15.321571	0	0	8.361111	13.638889	0	0	0	0	0	0	0	4	1	4	0	0	0	0	0	0	2	1	4	0	0	0	0	-0.3477	8.7809	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[N+](=O)(O)[O-]
943	7.5	7.5	4.5	4.5	0.383433	31.014	30.006	31.005814	12	-0.08502	-0.153958	0.153958	0.08502	1.5	1.5	1.5	16.224481	13.781519	0.588457	-0.827436	0.76624	-0.64887	3.633459	1.490541	1	2	2	2	0.908248	0.908248	1	0.204124	0.204124	0	0	0	0	0	0	-0.4	2	1.6	0.6	-4.9	11.859069	0	0	0	0	0	0	0	0	4.907065	0	5.593761	0	0	0	0	0	5.593761	0	0	0	0	4.907065	0	0	0	0	0	0	0	10.500826	0	0	0	0	40.92	0	0	0	0	0	0	0	0	5.593761	4.907065	0	0	7.5	0	4.5	0	0	0	0	0	0	2	1	2	0	0	0	0	0	0	2	1	2	0	0	0	0	0.33157	6.0867	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	N=O
944	8	8	1	1	0.289782	46.005	46.005	45.993452	18	-0.111736	-0.444132	0.444132	0.111736	2	2	2	16.582381	13.424562	0.958444	-1.513369	1.336035	-1.117992	4.209792	1.586151	0.918296	2.187496	10.264663	2.707107	1.26371	1.26371	1.414214	0.365148	0.365148	0.074536	0.074536	0	0	0	0	-0.6	2.754888	2.4	1.4	1.4	16.817313	10.114318	0	0	0	0	0	0	0	0	5.34019	0	0	0	0	0	0	0	0	5.34019	0	0	10.114318	0	0	0	0	0	0	0	10.114318	0	5.34019	0	0	52.49	0	0	0	0	5.34019	0	0	0	0	10.114318	0	0	8	9	0	0	0	0	0	0	0	3	0	3	0	0	0	0	0	0	3	0	3	0	0	0	0	0.2506	9.162	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	N(=O)[O-]
945	6	6	6	6	0.351583	28.014	28.014	28.006148	10	0	0	0	0	1	1	1	14.58435	13.42965	0.57735	-0.57735	0.59243	-0.56227	2.30235	1.14765	1	3	4.754888	2	0.894427	0.894427	1	0.2	0.2	0	0	0	0	0	0	-0.58	2	1.42	0.42	-4.304138	12.124588	0	0	0	0	0	0	0	0	0	0	0	0	10.785703	0	0	0	10.785703	0	0	0	0	0	0	0	0	0	0	0	0	10.785703	0	0	0	0	47.58	0	0	0	0	0	0	0	0	0	10.785703	0	0	0	12	0	0	0	0	0	0	0	2	0	2	0	0	0	0	0	0	2	0	2	0	0	0	0	0.03016	3.45	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	N#N
946	8.111111	8.111111	1.25	1.25	0.275137	44.013	44.013	44.001063	16	0.150957	-0.294222	0.294222	0.150957	2	2	2	16.247124	13.205027	1.061769	-0.999313	0.90543	-1.213743	3.923	1.57502	0.918296	3.265986	23.774438	2.707107	1.302675	1.302675	1.414214	0.382574	0.382574	0.08165	0.08165	0	0	0	0	-0.69	2.754888	2.31	1.31	1.31	16.755985	0	4.974343	4.907065	0	0	0	5.531129	0	0	0	0	0	0	0	0	0	0	4.974343	0	0	0	10.438194	0	4.974343	0	0	0	0	0	4.907065	0	0	0	5.531129	53.47	0	0	0	0	0	4.974343	0	0	0	10.438194	0	0	9.361111	0	6.638889	0	0	0	0	0	0	3	0	3	0	0	0	0	0	0	1	0	3	0	0	0	0	-0.1584	8.86	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	[N-]=[N+]=O
947	2.083333	2.083333	1.247685	1.247685	0.546827	121.183	110.095	121.089149	48	0.036049	-0.377661	0.377661	0.036049	1	1.555556	1.888889	15.0555	10.295631	1.871597	-2.099361	2.067505	-2.07059	5.432788	1.13195	1.900373	2.848234	167.182326	6.690234	5.833965	5.833965	4.30453	3.028718	3.028718	2.229976	2.229976	1.272591	1.272591	0.726137	0.726137	-0.98	129.225339	6.144688	2.53393	1.456738	55.921121	4.89991	0	0	0	0	0	0	0	0	0	18.199101	12.132734	19.78273	0	0	5.687386	0	0	0	0	18.995254	30.331835	0	4.89991	5.687386	0	0	14.095344	0	0	0	30.331835	0	0	3.24	0	0	0	0	0	5.687386	0	32.294445	17.032644	0	0	0	2.083333	0	1.247685	0	10.261574	0	0	4.074074	0.25	9	0	1	0	0	0	1	0	1	1	0	1	1	0	0	1	1.7526	40.769	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	CN(C)C1=CC=CC=C1
948	11.242593	11.242593	0.360278	-0.360278	0.426895	137.182	126.094	137.084064	54	0.131903	-0.62772	0.62772	0.131903	1.1	1.6	1.9	16.53942	10.288408	2.030885	-2.323113	2.145374	-2.315588	5.40878	0.54294	1.882242	2.966043	200.247618	7.612884	6.242213	6.242213	4.605172	3.211292	3.211292	2.686412	2.686412	1.378001	1.378001	0.786995	0.786995	-0.86	165.637329	7.249409	2.403422	1.558993	60.879365	9.853592	5.687386	0	0	0	0	0	0	0	0	18.199101	12.132734	0	14.095344	0	5.687386	0	4.646339	0	0	14.095344	35.539088	0	4.646339	5.687386	0	0	14.095344	0	5.207253	0	30.331835	0	0	23.06	0	5.207253	4.646339	0	5.687386	0	14.095344	30.331835	0	0	-0.360278	0	0	11.242593	0.780093	0	9.291296	0	0	3.212963	0.25	10	0	2	0	0	0	1	0	1	1	0	2	1	0	0	1	1.7513	43.451	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	2	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	1	0	0	0	C[N+](C)(C1=CC=CC=C1)[O-]
949	9.226852	9.226852	0.087515	-0.794907	0.472427	169.18	158.092	169.073893	66	0.157261	-0.50426	0.50426	0.157261	1.25	1.916667	2.416667	16.303568	10.098342	2.067453	-2.07723	2.266889	-2.105943	5.406922	0.185937	2.082629	2.96254	275.005525	9.137828	6.435499	6.435499	5.647066	3.548618	3.548618	2.499652	2.499652	1.607504	1.607504	0.883813	0.883813	-1.26	497.748409	8.83311	3.424419	1.663743	69.883879	21.05325	0	11.499024	0	0	0	0	0	0	0	6.066367	17.696186	6.544756	6.103966	15.319582	0	0	0	5.733667	6.103966	6.544756	23.762553	11.499024	5.733667	0	11.499024	0	21.864339	0	0	11.667418	18.199101	0	0	86.71	6.103966	5.106527	18.04378	5.563451	0	18.199101	0	0	0	15.946722	0	0	0	27.204736	5.691386	-0.455582	4.100185	-0.794907	0.087515	0	0.25	12	5	4	0	0	0	1	0	1	4	4	4	2	0	0	1	0.0899	43.7858	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	C1=CC(=C(C=C1C(CN)O)O)O
950	8.922454	8.922454	0.117454	-0.921296	0.391516	134.131	124.051	134.057909	54	0.110487	-0.393569	0.393569	0.110487	1.444444	2.111111	2.333333	16.538988	10.154557	2.330219	-2.096697	2.121197	-2.314363	4.814473	-0.005878	2.149739	2.411603	94.958785	6.853371	4.896153	4.896153	4.253219	2.840166	2.840166	2.112299	2.112299	1.436149	1.436149	0.827841	0.827841	-0.16	137.583269	6.953122	2.616525	1.214155	52.689435	20.056445	18.311899	0	0	0	0	0	0	0	0	0	0	0	13.213764	20.056445	0	0	0	0	18.311899	13.213764	0	0	0	0	0	0	46.845245	4.736863	0	0	0	0	0	69.92	18.311899	0	13.213764	0	0	0	0	0	0	20.056445	4.77662	0	0	26.193657	0	0	0	-2.349861	-0.120417	0	1	9	3	4	0	1	1	0	0	0	4	3	4	1	1	1	1	-1.9007	28.8394	0	3	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1C(C(C(O1)CO)O)O
951	10.080214	10.080214	0.138449	-4.500644	0.413004	199.099	189.019	199.024574	72	0.469077	-0.480085	0.480085	0.469077	1.583333	2.083333	2.416667	31.204461	10.22915	2.162423	-2.066482	2.350981	-2.306052	7.45826	-0.138411	1.838191	3.576119	199.724766	9.776021	6.082513	6.976941	5.327186	3.011811	4.542108	2.057206	3.296559	1.005515	1.524438	0.422064	0.765308	-0.46	229.773818	11.54	4.537415	6.263007	68.381347	20.627018	6.041841	0	0	0	13.792002	9.318284	4.565048	0	0	0	6.420822	0	6.606882	28.776683	13.792002	0	0	5.733667	12.462662	6.606882	0	0	5.733667	0	0	7.822697	33.511379	13.883333	0	6.420822	0	0	0	130.08	19.833843	9.359585	13.027704	0	0	0	0	0	4.523747	20.627018	14.040045	0	26.419782	8.236819	5.013331	-1.232119	-1.155972	-0.138449	-0.377238	-4.500644	0.75	12	5	7	0	0	0	0	0	0	4	4	8	5	0	0	0	-1.1023	38.2243	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C(COP(=O)(O)O)C(C(=O)O)N
952	10.825045	10.825045	0.00808	-1.169829	0.477874	219.193	206.089	219.074287	86	0.320104	-0.481219	0.481219	0.320104	1.2	1.8	2.266667	16.532938	10.221261	2.122067	-2.062183	1.954223	-2.311587	5.762538	-0.148308	2.139115	3.548515	251.516449	11.844935	8.010548	8.010548	6.930428	4.289749	4.289749	2.847615	2.847615	1.552092	1.552092	0.704367	0.704367	-1.63	1,294.164288	13.37	6.769286	7.441567	85.820316	20.683585	6.041841	0	0	0	17.907916	14.383612	0	0	0	0	0	6.420822	19.448525	29.333529	17.907916	0	0	5.733667	25.304306	6.606882	0	0	5.733667	0	0	0	40.769693	19.120475	0	19.262465	0	0	0	126.92	23.949757	14.383612	25.869347	0	0	0	0	0	4.736863	15.946722	4.567639	0	31.141471	16.623486	5.139934	-2.929851	-1.071969	-0.518249	-0.119128	0	0.625	15	4	7	0	0	0	0	0	0	5	3	7	7	0	0	0	-0.8036	48.057	2	0	0	0	0	0	0	0	2	2	3	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(COC(=O)CCC(=O)O)C(C(=O)O)N
953	11.547731	11.547731	0.052083	-1.195116	0.735057	222.196	212.116	222.052823	84	0.335925	-0.48122	0.48122	0.335925	0.9375	1.5	2	16.368594	10.006149	2.155983	-2.028403	2.118434	-2.094769	6.058448	-0.136472	2.253578	2.903009	435.755992	12.129392	8.342787	8.342787	7.519745	4.594043	4.594043	3.167651	3.167651	2.023808	2.023808	1.267894	1.267894	-2.17	3,215.855949	11.902307	5.064021	2.911617	91.329147	10.213055	0	5.783245	0	0	11.938611	9.589074	4.794537	0	0	18.199101	6.066367	11.984273	11.984273	24.596666	17.721856	0	0	0	12.841643	0	35.392371	0	0	0	0	0	27.93491	4.794537	0	33.557621	24.265468	0	0	91.67	17.721856	14.383612	23.968546	0	0	18.199101	6.066367	0	0	10.213055	0	0	32.628855	17.242615	-0.047094	-2.74923	5.751826	-0.493638	0	0	0.181818	16	2	5	0	0	0	1	0	1	3	2	5	5	0	0	1	1.4323	54.6016	1	0	0	0	1	0	0	0	2	2	3	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O
954	12.717432	12.717432	0.013232	-5.61121	0.032136	971.722	927.37	971.157468	348	0.480708	-0.48122	0.48122	0.480708	0.952381	1.619048	2.285714	32.166581	9.868617	2.500839	-2.295616	2.609269	-2.461775	8.137055	-0.137357	3.759886	1.208159	2,312.802132	46.915274	33.061524	36.561302	29.304787	18.206841	23.713627	14.067735	19.37124	8.748251	12.738314	5.611063	9.163101	-4.08	12,764,839,764,111.512	51.553476	21.734014	14.990269	360.052721	55.997336	36.259886	23.476186	16.929636	0	29.437397	42.111027	28.64708	4.310631	0	43.808461	6.066367	48.225903	25.961906	95.179795	80.893904	0	30.152612	5.41499	63.753706	37.789798	48.047011	0	16.367245	5.817863	0	35.229976	139.566446	50.697492	5.41499	60.053818	36.920108	0	11.163878	418	107.843621	67.454532	59.792653	0	28.983625	32.046576	6.066367	0	34.419891	24.624552	62.193376	0.810732	111.893684	34.70755	4.344564	-3.211172	5.92397	-7.889319	0.068058	-16.508109	0.5	63	11	27	0	1	1	1	2	3	21	10	31	24	1	1	4	0.026	214.0639	1	2	2	1	0	4	0	0	1	1	5	4	0	4	2	1	0	0	0	0	0	0	0	2	1	1	1	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	3	3	0	0	0	1	1	0	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4C(=O)CCC(=O)O)O
955	8.422782	8.422782	0.367188	0.367188	0.547048	130.231	112.087	130.135765	56	0.043052	-0.396377	0.396377	0.043052	0.888889	1.444444	2	16.249924	10.127402	1.858127	-1.952908	2.030495	-1.821008	4.410192	0.282099	1.885235	2.595083	37.832294	6.949747	6.396961	6.396961	4.414214	4.023335	4.023335	2.491374	2.491374	1.511667	1.511667	0.892133	0.892133	-0.04	103.687916	8.96	7.96	7.96	58.08808	5.106527	0	0	0	0	0	0	0	0	0	39.027845	6.420822	6.606882	0	5.106527	0	0	0	0	45.448667	6.606882	0	0	0	0	0	0	11.713409	0	0	45.448667	0	0	0	20.23	0	0	0	6.606882	6.420822	32.104108	0	0	6.923737	5.106527	0	0	0	8.422782	0	0	0	7.495702	2.581516	0	1	9	1	1	0	0	0	0	0	0	1	1	1	6	0	0	0	2.3392	40.4618	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	CCCCCCCCO
956	12.343901	12.343901	0.127306	-0.194229	0.075158	683.074	612.514	682.532496	276	0.223612	-0.492505	0.492505	0.223612	0.46	0.76	1.06	16.472741	9.970957	2.209698	-2.109317	2.200075	-2.147693	6.188983	-0.117288	3.043512	2.272505	1,403.427946	37.31298	33.604849	33.604849	23.797841	19.079136	19.079136	14.723444	14.723444	9.275744	9.275744	5.799753	5.799753	-3.46	24,403,567,762.31713	44.561487	26.362586	22.295236	307.061316	4.736863	0	11.54241	5.783245	0	0	9.589074	0	0	0	93.192997	164.701979	11.649125	7.109798	14.325937	11.56649	0	0	0	158.625959	7.109798	116.677307	0	0	0	0	0	18.676287	14.325937	0	158.625959	116.677307	0	0	43.37	0	9.589074	17.325655	11.993926	77.049859	76.688317	0	0	110.921796	4.736863	5.039614	0	24.149549	0	12.062014	-0.255405	0	37.565919	20.016822	1.421486	0.531915	50	0	3	1	0	1	0	0	0	3	0	3	24	0	0	1	14.0367	218.174	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	19	0	0	0	0	0	1	0	0	2	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(=O)C=C(C1=O)OC)C)C)C)C)C)C)C)C
957	12.564734	12.564734	0.134806	-0.178026	0.074512	697.101	624.525	696.548146	282	0.223878	-0.492504	0.492504	0.223878	0.490196	0.784314	1.078431	16.472758	9.913158	2.254736	-2.148462	2.238425	-2.185112	6.212707	-0.117771	3.058045	2.303033	1,450.820927	38.183223	34.527499	34.527499	24.225361	19.501786	19.501786	15.119303	15.119303	9.737002	9.737002	6.014686	6.014686	-3.46	37,137,087,732.24068	45.561035	26.334653	21.493836	313.426258	4.736863	0	11.54241	5.783245	0	0	9.589074	0	0	0	93.192997	165.549696	17.222229	7.109798	14.325937	11.56649	0	0	0	165.549696	7.109798	116.174391	0	0	0	0	0	18.676287	14.325937	0	165.549696	116.174391	0	0	43.37	0	9.589074	17.325655	17.567031	77.049859	70.612297	6.923737	0	110.921796	4.736863	5.094614	0	24.719919	0	12.635873	-0.185405	0	36.214249	21.75667	1.430745	0.541667	51	0	3	1	0	1	0	0	0	3	0	3	24	0	0	1	14.4268	222.791	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	19	0	0	0	0	0	1	0	0	2	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1=C(C(=O)C(=CC1=O)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
958	12.219999	12.219999	0.224322	-0.787351	0.06146	713.1	640.524	712.543061	288	0.27102	-0.503946	0.503946	0.27102	0.480769	0.769231	1.057692	16.480356	9.907474	2.329823	-2.174222	2.282104	-2.256019	6.492141	-0.133966	3.070421	2.333341	1,502.243589	39.053467	34.897362	34.897362	24.652881	19.648042	19.648042	15.253319	15.253319	9.845518	9.845518	6.128458	6.128458	-3.66	56,062,555,590.23022	46.360687	26.158131	19.813052	318.220492	9.84339	0	5.759165	11.54241	5.783245	0	9.589074	0	0	0	93.192997	165.549696	11.146209	7.109798	19.432465	11.56649	0	0	0	165.549696	7.109798	115.857536	0	0	0	0	0	23.782815	14.325937	0	165.549696	115.857536	0	0	63.6	11.56649	14.695602	17.091434	11.993926	77.049859	64.536277	6.923737	6.07602	104.845776	4.736863	4.975401	0	24.243537	10.441406	12.205922	-1.886459	0	34.536914	21.525034	1.291579	0.541667	52	1	4	1	0	1	0	0	0	4	1	4	24	0	0	1	14.3125	224.3628	0	1	1	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	19	0	0	0	0	0	1	0	0	2	2	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1=C(C(=C(C(=O)C1=O)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
959	0	0	0	0	0.357116	17.007	15.999	17.003288	8	-0.869681	-0.869681	0.869681	0.869681	1	1	1	15.999	15.999	-0.869681	-0.869681	-0.2893	-0.2893	0.8238	0.8238	0	0	0	0	0.447214	0.447214	0	0	0	0	0	0	0	0	0	-0.04	0	0.96	-27.04	-104.04	6.849231	5.476192	0	0	0	0	0	0	0	0	0	0	0	0	0	5.476192	0	0	0	0	0	0	0	0	0	0	0	0	5.476192	0	0	0	0	0	0	30	0	0	5.476192	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	1	0	1	0	0	0	0	-0.1768	1.9358	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[OH-]
960	0	0	0	0	0.327748	18.015	15.999	18.010565	8	-0.41151	-0.41151	0.41151	0.41151	1	1	1	15.999	15.999	-0.41151	-0.41151	-0.2893	-0.2893	0.8238	0.8238	0	0	0	0	0.5	0.5	0	0	0	0	0	0	0	0	0	-0.04	0	0.96	-27.04	-104.04	6.849231	5.476192	0	0	0	0	0	0	0	0	0	0	0	0	0	5.476192	0	0	0	0	0	0	0	0	0	0	0	0	5.476192	0	0	0	0	0	0	31.5	0	0	5.476192	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	2	1	0	0	0	0	0	0	0	0	1	0	0	0	0	-0.8247	3.6138	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	O
961	13.410067	13.410067	0.244521	-5.891287	0.026498	1,018.038	940.422	1,017.457565	394	0.483039	-0.456994	0.483039	0.456994	0.75	1.279412	1.808824	31.270377	9.957569	2.523417	-2.434125	2.613049	-2.654347	7.60768	-0.253449	3.543451	1.695187	1,838.710419	50.279235	39.294445	41.0833	32.3049	24.131008	27.121899	17.697595	20.694032	11.861769	14.462229	8.083895	10.248254	-2.44	150,263,892,535,269.62	59.866891	31.111413	21.501848	396.632064	59.953365	36.561673	18.621894	5.90718	5.559267	27.304443	32.982184	13.924634	4.310631	0	129.422264	12.841643	12.263211	38.26334	86.713873	27.521879	0	14.867867	0	222.49705	13.213764	33.101295	0	16.565799	0	0	15.645394	136.230913	46.287885	0	161.333451	21.852285	0	0	352.39	132.217797	68.734233	12.841643	12.841643	93.88017	25.683286	0	4.983979	23.474894	23.258083	57.796455	0	73.486307	66.053937	-1.793905	-1.980032	-0.97663	1.757216	2.196885	-11.595789	0.860465	68	10	23	0	2	2	0	1	1	19	10	25	35	2	2	3	3.2249	243.5188	0	6	6	0	0	2	1	0	0	0	2	2	0	1	2	0	0	0	0	1	0	0	0	1	0	0	0	1	3	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	14	0	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O)O
962	9.662037	9.662037	0.921296	-1.594907	0.423772	104.061	100.029	104.010959	40	0.374177	-0.475433	0.475433	0.374177	1.428571	1.857143	1.857143	16.380327	10.437846	2.061977	-1.800492	1.645368	-2.152621	6.326887	-0.149843	1.645711	3.57792	95.10803	5.861807	3.418031	3.418031	3.180739	1.551636	1.551636	0.886443	0.886443	0.382143	0.382143	0.06763	0.06763	-0.9	27.977093	6.1	2.303977	1.884314	39.380647	10.213055	6.606882	0	0	5.783245	5.969305	4.794537	4.794537	0	0	0	0	0	0	19.802129	11.75255	0	0	0	0	6.606882	0	0	0	0	0	0	28.572487	9.589074	0	0	0	0	0	74.6	18.359432	9.589074	0	0	0	0	0	0	0	10.213055	0	0	19.082824	15.447269	0	-2.775463	0	0	-0.921296	0	0.333333	7	2	4	0	0	0	0	0	0	3	2	4	2	0	0	0	-1.3676	19.7286	1	1	1	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(=O)C(=O)O)O
963	10.324075	10.324075	0.331507	-0.664234	0.290517	282.468	248.196	282.25588	118	0.30284	-0.48123	0.48123	0.30284	0.75	1.2	1.7	16.365132	10.078069	1.953654	-1.987595	2.092859	-1.928442	5.66017	-0.136653	2.42555	3.066158	233.572721	14.891059	13.409657	13.409657	9.770056	8.638221	8.638221	5.728027	5.728027	3.652444	3.652444	2.346966	2.346966	-0.79	22,676.463752	19.21	16.264915	17.21	125.20942	5.106527	0	0	0	0	5.969305	4.794537	0	0	0	70.44235	32.104108	6.420822	0	9.901065	5.969305	0	0	0	96.81524	0	12.15204	0	0	0	0	0	11.075833	4.794537	0	96.81524	12.15204	0	0	37.3	5.969305	4.794537	0	6.420822	12.841643	70.629038	0	0	19.075777	5.106527	0	0	10.324075	8.50819	0	-0.664234	0	21.239807	2.258829	0	0.833333	20	1	2	0	0	0	0	0	0	1	1	2	15	0	0	0	6.1085	87.0878	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10	0	CCCCCCCCC=CCCCCCCCC(=O)O
964	12.739577	12.739577	0.033057	-5.575086	0.026038	1,031.994	963.45	1,031.360525	382	0.480708	-0.385538	0.480708	0.385538	0.895522	1.522388	2.179104	32.166581	9.868617	2.500714	-2.295615	2.609379	-2.461773	8.131716	-0.136587	3.813564	1.303699	2,043.33384	49.676941	38.128395	41.628173	31.555098	22.251019	27.757805	16.624076	22.012132	10.407534	14.441594	6.707296	10.256784	-2.7	85,383,606,842,013.19	58.612647	28.838748	21.86533	393.932993	50.890809	36.259886	22.808218	11.814359	0	23.468091	32.521953	28.64708	4.310631	0	96.05171	32.104108	37.099	19.541084	80.484193	69.141353	0	30.152612	5.41499	147.727303	37.789798	24.80668	0	16.367245	5.817863	0	35.229976	122.707369	50.697492	5.41499	123.311437	24.80668	0	11.163878	363.63	84.554972	57.865458	41.607352	12.173675	73.929376	52.372404	0	0	53.495669	19.518025	62.421262	1.147626	88.344768	26.650853	4.285496	-1.032191	0	13.460343	2.794577	-16.406067	0.74359	67	10	24	0	1	1	0	2	2	19	9	28	34	1	1	3	4.7022	246.5501	0	2	2	1	0	4	0	0	0	0	3	3	0	4	2	1	0	0	0	0	0	0	2	2	1	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	1	11	0	CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
965	10.476667	10.476667	0.417824	-1.33963	0.472752	156.097	152.065	156.017107	58	0.352152	-0.476563	0.476563	0.352152	1.363636	2	2.454545	16.366639	10.407961	2.02731	-1.888156	1.813041	-2.241414	5.843777	0.06894	1.846047	3.420649	359.709158	8.430721	5.249309	5.249309	5.092224	2.66333	2.66333	1.80654	1.80654	0.990771	0.990771	0.583926	0.583926	-1.85	243.678177	7.25929	2.409451	1.539554	59.514441	10.090506	5.693928	0	0	5.559267	11.659049	9.778516	9.589074	0	0	0	0	6.066367	0	9.901065	5.969305	0	9.967957	0	0	0	32.59838	0	11.24901	0	0	0	21.04379	0	0	10.488465	15.655441	0	0	103.02	22.912244	14.383612	0	0	6.066367	0	0	9.967957	0	5.106527	0	0	34.872546	8.310787	-1.972407	-1.33963	0.79537	0	0	0	0	11	3	6	0	0	0	0	1	1	3	3	6	1	0	0	1	-1.2386	34.6427	0	0	0	0	1	2	2	0	1	1	1	0	0	0	2	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=C(NC(=O)NC1=O)C(=O)O
966	11.843908	11.843908	0.397918	-4.880295	0.287749	368.191	355.087	368.025696	134	0.469171	-0.476557	0.476557	0.469171	1.333333	1.958333	2.5	31.204462	10.123382	2.456004	-2.187477	2.378261	-2.403428	7.458301	-0.055461	2.713124	2.368065	794.7295	18.231686	11.673843	12.56827	11.008726	6.318616	7.848913	4.831762	6.071115	3.194062	3.679483	2.17295	2.514065	-1.86	129,828.402681	18.478251	6.565195	3.786855	131.496928	29.843268	24.005827	6.227901	0	5.559267	19.481746	18.869363	14.154123	0	0	0	0	6.066367	6.606882	43.726601	13.792002	0	9.551078	0	24.5398	6.606882	32.59838	0	11.24901	0	0	7.822697	65.54557	13.825658	0	16.716366	15.655441	0	0	208.61	61.881623	29.161715	0	10.633467	0	0	4.983979	0	4.523747	19.630214	20.300991	0	53.247818	28.822873	-3.02099	-1.668141	0.575065	-6.737949	-0.833816	-4.880295	0.5	24	6	13	0	1	1	0	1	1	9	6	14	5	1	1	2	-3.0367	72.2017	0	2	2	0	1	2	1	0	1	1	1	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O
967	12.546039	12.546039	0.058461	-5.25237	0.039923	773.598	737.31	773.179296	290	0.472536	-0.481229	0.481229	0.472536	0.886792	1.509434	2.132075	31.204698	10.047087	2.339981	-2.264716	2.444145	-2.463254	7.469996	-0.144417	3.061932	1.590591	2,043.905393	39.783364	27.531797	28.426224	24.682157	15.456828	16.952273	11.612181	13.01831	7.603118	8.661119	4.888104	5.785436	-5.29	90,713,031,425.11974	42.125166	17.963026	11.865172	295.315299	50.733253	42.146724	5.42879	11.814359	5.559267	31.420356	42.988137	18.94866	0	0	0	43.527933	18.90801	24.231791	73.117805	48.578374	0	25.168634	0	75.651327	6.606882	55.326881	11.257379	27.311378	0	0	7.822697	122.896337	44.129985	0	32.607024	38.64908	0	22.290781	374.27	129.557245	68.240867	16.727329	5.563451	17.557204	18.199101	0	15.617556	14.031473	10.213055	22.970205	0	109.306687	62.987355	-1.914202	-6.760615	1.703838	-10.32503	-0.910311	-5.25237	0.448276	53	11	23	1	1	2	0	1	1	15	11	24	20	0	0	3	-3.1285	175.6529	3	3	3	0	0	3	2	0	3	3	5	2	0	1	4	0	0	0	0	2	0	0	0	2	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	1	0	0	0	0	CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O
968	9.97287	9.97287	0.949074	-1.710741	0.383748	132.071	128.039	132.005873	50	0.372288	-0.480895	0.480895	0.372288	1.111111	1.555556	1.666667	16.381602	10.284514	2.140317	-1.848406	1.808832	-2.15766	6.352139	-0.152313	1.634374	3.788428	158.34093	7.439158	4.326279	4.326279	4.036581	2.016693	2.016693	1.298844	1.298844	0.550319	0.550319	0.212963	0.212963	-1.39	60.471844	7.61	2.806215	3.215144	49.907111	10.213055	6.420822	0	0	5.783245	11.938611	9.589074	4.794537	0	0	0	0	0	0	24.596666	17.721856	0	0	0	6.420822	0	0	0	0	0	0	0	27.93491	14.383612	0	6.420822	0	0	0	91.67	24.142677	14.383612	0	0	0	0	0	0	0	10.213055	0	0	29.224769	15.66662	0	-4.442315	0	-0.949074	0	0	0.25	9	2	5	0	0	0	0	0	0	3	2	5	3	0	0	0	-0.8852	24.8956	2	0	0	0	0	0	0	0	2	2	3	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(=O)C(=O)O)C(=O)O
969	9.099537	9.099537	1.824074	-1.824074	0.379949	90.034	88.018	89.995309	34	0.414359	-0.472815	0.472815	0.414359	1	1.166667	1.166667	16.440291	10.727068	2.035172	-1.721737	1.55841	-2.090221	6.271034	-0.159278	1.360964	3.567703	71.548875	5.154701	2.710924	2.710924	2.642734	1.105462	1.105462	0.610305	0.610305	0.182954	0.182954	0	0	-1.06	13.60964	4.94	1.395523	1.280136	33.015705	10.213055	0	0	0	0	11.938611	0	9.589074	0	0	0	0	0	0	19.802129	11.938611	0	0	0	0	0	0	0	0	0	0	0	22.151665	9.589074	0	0	0	0	0	74.6	11.938611	0	0	0	0	0	0	0	0	19.802129	0	0	18.199074	14.782407	0	-3.648148	0	0	0	0	0	6	2	4	0	0	0	0	0	0	2	2	4	0	0	0	0	-0.8444	15.2716	2	0	0	0	0	0	0	0	2	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=O)(C(=O)O)O
970	10.57625	10.57625	1.027315	-2.018519	0.366951	190.107	184.059	190.011353	72	0.372615	-0.481201	0.481201	0.372615	1	1.461538	1.692308	16.386147	10.006536	2.327493	-2.033076	2.048059	-2.312603	6.369009	-0.159127	1.974014	4.611973	266.156333	10.593858	6.259091	6.259091	5.857948	3.076469	3.076469	2.15809	2.15809	1.204116	1.204116	0.615822	0.615822	-1.92	416.516875	11.08	4.192054	3.31954	71.592751	15.319582	5.917906	0	0	5.783245	17.907916	14.383612	4.794537	0	0	0	0	0	6.420822	34.497731	23.691161	0	0	5.917906	6.420822	0	0	0	0	0	0	0	39.010743	19.178149	5.917906	6.420822	0	0	0	128.97	36.029888	19.178149	0	0	0	0	0	0	0	15.319582	0	0	40.863224	24.557286	0	-8.893194	0	-1.027315	0	0	0.333333	13	3	7	0	0	0	0	0	0	4	3	7	5	0	0	0	-1.1844	36.0214	3	0	0	0	0	0	0	0	3	3	4	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(=O)C(=O)O)C(=O)O)C(=O)O
971	12.616379	12.616379	0.015333	-5.587775	0.040557	839.56	803.272	839.099953	298	0.480708	-0.47484	0.480708	0.47484	1.056604	1.716981	2.358491	32.166581	9.868617	2.50022	-2.295612	2.608916	-2.461789	8.148842	-0.144472	3.603741	1.526074	1,809.997174	39.940582	27.429661	30.929439	24.427777	14.71826	20.225045	11.510389	16.813894	6.909559	10.854328	4.33565	7.677662	-2.97	85,419,691,153.88959	44.426964	18.10936	13.08708	301.739278	55.997336	36.259886	17.692941	11.814359	5.115277	29.437397	32.521953	33.441618	4.310631	0	25.609359	0	30.678179	19.541084	90.385258	75.110659	0	30.152612	5.41499	50.912063	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	133.783201	55.492029	5.41499	26.496197	12.65464	0	11.163878	400.93	95.639554	62.659995	42.244929	11.761885	17.22174	13.847474	0	0	34.419891	24.624552	61.74111	0.478774	96.485702	33.3477	4.176775	-3.315725	0	-7.15573	0.016528	-16.441801	0.608696	53	11	26	0	1	1	0	2	2	20	10	30	19	1	1	3	-2.2507	174.7339	1	2	2	1	0	4	0	0	1	1	4	3	0	4	2	1	0	0	0	0	0	0	0	2	1	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	1	1	0	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(=O)O)O
972	9.321759	9.321759	1.324074	-1.601852	0.356333	89.05	86.026	89.011293	34	0.393638	-0.474097	0.474097	0.393638	1.5	1.666667	1.666667	16.37759	10.672426	1.998981	-1.735224	1.505959	-2.211589	6.30267	-0.148086	1.360964	3.567703	74.793988	5.154701	2.84106	2.84106	2.642734	1.17053	1.17053	0.669403	0.669403	0.210786	0.210786	0	0	-1.06	13.60964	4.94	1.395523	1.280136	33.561362	10.840195	0	0	0	0	11.876485	4.794537	4.794537	0	0	0	0	0	0	14.695602	11.876485	0	0	5.733667	0	0	0	0	5.733667	0	0	0	16.983012	9.589074	0	0	0	0	0	80.39	11.876485	9.589074	0	0	0	0	0	0	5.733667	5.106527	0	0	18.546296	7.516204	4.196759	-2.925926	0	0	0	0	0	6	3	4	0	0	0	0	0	0	2	2	4	0	0	0	0	-1.4437	16.8302	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	C(=O)(C(=O)O)N
973	12.375856	12.375856	0.15504	-1.344302	0.043742	612.64	580.384	612.151962	226	0.322471	-0.480086	0.480086	0.322471	0.6	0.925	1.2	33.114605	10.136042	2.251822	-2.197326	2.231288	-2.497403	8.763109	-0.139635	2.874289	5.179729	878.908335	30.827698	20.992293	22.625286	18.631713	11.424468	13.912502	7.999132	10.551417	4.683058	7.105054	2.523106	4.850985	-3.62	127,957,759.275463	36.38	19.440529	17.064298	234.667675	53.160599	37.256876	0	23.628719	0	23.877221	38.356297	0	0	0	21.587796	12.841643	24.34735	0	58.782407	69.093736	0	21.267154	11.467335	49.85065	24.59522	0	0	32.734489	0	0	21.587796	116.694633	38.356297	0	25.683286	0	0	0	317.64	84.762816	38.356297	37.188994	0	21.587796	0	0	0	21.267154	31.893445	0	0	92.268112	44.052953	10.695364	-8.813475	-5.155487	-1.122815	-1.479581	1.888262	0.6	40	12	18	0	0	0	0	0	0	12	10	20	21	0	0	0	-3.8768	139.7588	4	0	0	0	0	0	0	0	4	4	8	4	0	0	4	2	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
974	10.072037	10.072037	0.087963	-1.398241	0.42135	114.1	108.052	114.031694	44	0.371989	-0.475492	0.475492	0.371989	1.625	2.125	2.25	16.375482	10.280501	2.059621	-1.820659	1.808829	-2.096653	6.324894	-0.148187	1.670925	3.650841	125.635472	6.568914	4.255274	4.255274	3.680739	2.051905	2.051905	1.221128	1.221128	0.568269	0.568269	0.218405	0.218405	-1.12	45.114987	6.88	2.958286	2.124852	46.626694	5.106527	0	0	5.783245	0	5.969305	4.794537	4.794537	0	6.578936	6.07602	0	6.420822	0	14.695602	11.75255	0	0	0	6.420822	0	12.654956	0	0	0	0	0	16.859078	9.589074	0	6.420822	12.654956	0	0	54.37	11.75255	9.589074	6.420822	0	0	6.07602	0	0	6.578936	5.106527	0	0	19.763935	7.915787	0	-2.217685	0	1.172407	3.198889	0	0.2	8	1	3	0	0	0	0	0	0	2	1	3	3	0	0	0	0.2162	27.4568	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C=CCC(=O)C(=O)O
975	7	7	7	7	0.378296	31.998	31.998	31.989829	12	0	0	0	0	1	1	1	16.706107	15.291893	0.707107	-0.707107	0.740607	-0.673607	4.074107	2.659893	1	2	0	2	0.816497	0.816497	1	0.166667	0.166667	0	0	0	0	0	0	-0.4	2	1.6	0.6	-4.9	11.307062	0	0	0	0	0	0	0	0	0	0	0	0	9.929461	0	0	0	0	0	0	0	0	9.929461	0	0	0	0	0	0	0	9.929461	0	0	0	0	34.14	0	0	0	0	0	0	0	0	0	9.929461	0	0	14	0	0	0	0	0	0	0	0	2	0	2	0	0	0	0	0	0	2	0	2	0	0	0	0	0.067	6.734	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	O=O
976	10.27141	10.27141	0.258519	-0.930556	0.566589	137.138	130.082	137.047678	52	0.335181	-0.477639	0.477639	0.335181	1.3	1.8	2.2	16.365534	10.191702	1.981981	-1.925163	2.037544	-1.950828	5.873796	0.069671	1.884505	3.003401	240.287949	7.560478	5.242213	5.242213	4.698377	2.787773	2.787773	1.927161	1.927161	1.157634	1.157634	0.625697	0.625697	-1.51	180.912515	6.607786	2.389633	1.253905	58.091992	10.840195	0	0	0	0	5.969305	0	4.794537	0	0	0	24.265468	5.687386	5.563451	9.901065	11.656692	0	0	0	0	5.733667	29.82892	0	5.733667	5.687386	0	0	11.075833	0	0	10.357989	24.265468	0	0	63.32	5.969305	4.794537	5.563451	5.687386	0	12.132734	12.132734	0	0	10.840195	0	0	10.27141	8.43489	6.166478	-0.930556	6.057778	0	0	0	0	10	3	3	0	0	0	1	0	1	2	2	3	1	0	0	1	0.967	37.8137	0	0	0	1	1	0	0	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC(=CC=C1C(=O)O)N
977	10.735117	10.735117	0.089374	-1.436968	0.667291	180.159	172.095	180.042259	68	0.372014	-0.507967	0.507967	0.372014	1.153846	1.692308	2.153846	16.375562	10.099345	2.108397	-1.96656	2.095234	-2.14301	6.32668	-0.14829	2.084518	2.699462	325.972868	9.844935	6.727432	6.727432	6.092224	3.633936	3.633936	2.571553	2.571553	1.539558	1.539558	0.874807	0.874807	-1.84	758.764388	9.249606	3.709251	2.590546	74.437741	10.213055	5.749512	0	5.783245	0	5.969305	4.794537	4.794537	0	0	12.132734	17.696186	6.420822	0	19.802129	11.75255	0	0	0	6.420822	0	29.82892	5.749512	0	0	5.749512	0	21.965605	16.009896	0	5.563451	24.265468	0	0	74.6	11.75255	9.589074	12.170333	5.563451	0	24.265468	0	0	0	10.213055	0	0	20.906775	17.197711	0.574259	-2.203436	5.834598	-0.143241	0	0	0.111111	13	2	4	0	0	0	1	0	1	3	2	4	3	0	0	1	0.5884	44.4536	1	0	0	0	0	0	0	1	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	C1=CC(=CC=C1CC(=O)C(=O)O)O
978	10.036149	10.036149	0.015926	-0.514444	0.470728	139.11	134.07	139.026943	52	0.269195	-0.507958	0.507958	0.269195	1.3	1.8	2.2	16.628234	10.295264	2.010976	-1.889975	2.144289	-1.847536	5.344731	-0.384452	1.884505	3.003401	241.674771	7.560478	5.020325	5.020325	4.698377	2.633729	2.633729	1.773508	1.773508	1.060528	1.060528	0.574349	0.574349	-1.58	180.912515	6.538765	2.344994	1.222617	56.878613	5.106527	5.749512	0	0	5.687386	0	10.114318	0	0	0	0	12.132734	12.132734	4.923311	10.029838	5.687386	0	0	0	0	0	34.379787	5.749512	0	5.687386	5.749512	0	10.029838	0	10.114318	0	24.265468	0	0	63.37	4.923311	10.114318	11.436898	0	0	24.265468	0	0	0	5.106527	0	0	9.521704	18.751999	-0.015926	0.032963	5.042593	0	0	0	0	10	1	4	0	0	0	1	0	1	3	1	4	1	0	0	1	1.3004	34.7612	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	C1=CC(=CC=C1[N+](=O)[O-])O
979	12.230613	12.230613	0.416879	-4.865995	0.17133	454.285	435.133	454.073709	168	0.469171	-0.481161	0.481161	0.469171	1.3	1.933333	2.466667	31.204463	10.127	2.451116	-2.17572	2.384373	-2.421852	7.458309	-0.145174	3.120518	2.155351	868.301267	22.8006	14.930078	15.824505	13.813257	8.109097	9.639394	6.18046	7.419813	4.047614	4.533035	2.61682	2.957936	-2.59	2,274,308.088285	23.686635	9.048949	5.512034	166.630196	46.000252	30.171603	11.921829	0	5.90718	19.761308	18.679921	14.343564	0	0	0	0	0	19.355024	58.422203	31.48635	0	14.867867	0	37.002463	12.340549	12.021248	0	11.050456	5.817863	0	7.822697	88.570423	23.414733	0	23.137188	6.32732	0	0	263.99	80.789623	29.161715	0	0	10.89442	0	0	5.316789	9.507726	30.470408	21.219983	0	55.114709	39.730146	5.273297	-4.606811	-1.760299	-6.032043	-0.767431	-4.865995	0.538462	30	9	16	0	1	1	0	1	1	11	8	17	9	1	1	2	-3.1485	91.7019	2	2	2	1	0	2	0	0	2	2	3	1	0	2	1	1	0	0	0	0	0	0	0	1	1	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)NC(CC(=O)O)C(=O)O
980	12.427569	12.427569	0.015788	-5.938975	0.06709	756.412	729.196	756.081935	268	0.489547	-0.387419	0.489547	0.387419	0.632653	1.020408	1.408163	31.298158	10.128373	2.487603	-2.208374	2.674865	-2.333217	7.664114	-0.051022	3.766644	1.026174	1,864.059915	35.465526	24.221197	26.904478	22.967565	13.560813	18.047148	10.418989	15.053116	7.213495	11.466023	4.964001	8.485588	-3.13	50,046,779,494.95602	35.687605	13.204333	7.220236	271.215258	56.047405	60.31184	35.385882	0	0	23.468091	18.181694	43.599016	8.621263	0	0	0	0	25.868404	75.943972	57.431573	0	39.03807	0	49.079601	24.681099	25.30928	0	11.467335	11.635726	0	23.468091	123.981977	40.837628	0	12.455802	25.30928	0	22.327756	387.44	85.761456	48.801489	33.963481	0	12.65464	21.788839	0	0	47.572628	20.941061	67.944527	0	53.451314	41.831196	12.022133	0.031576	0	-7.967073	-2.046093	-17.184247	0.5	49	11	26	0	2	2	0	4	4	23	9	29	12	2	2	6	-2.5634	154.8679	0	4	4	2	0	8	0	0	0	0	0	0	0	8	0	2	0	0	0	0	0	0	0	0	2	0	2	0	2	0	2	0	0	0	0	0	0	0	0	0	0	0	3	2	0	0	0	0	0	0	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N
981	10.371806	10.371806	3.064514	-5.461806	0.405805	257.952	252.912	257.909556	80	0.489539	-0.302318	0.489539	0.302318	0.692308	0.923077	1.076923	31.298023	15.683998	2.381519	-2.113999	2.640613	-1.913797	7.658836	0.204069	1.434053	4.536465	272.131548	10.914214	5.61895	8.302232	5.414214	2.278019	6.834058	1.613009	5.818823	0.419089	3.771801	0.283731	2.821909	0.41	164.91608	13.41	3.87844	8.732321	71.2214	24.467058	0	0	0	0	23.468091	0	13.695145	8.621263	0	0	0	0	0	46.783466	23.468091	0	0	0	0	0	0	0	0	0	0	23.468091	24.467058	22.316408	0	0	0	0	0	170.82	23.468091	13.695145	0	0	0	0	0	0	8.621263	24.467058	36.380352	0	40.207611	0	0	0	0	0	0	-16.171296	0	13	5	10	0	0	0	0	0	0	5	5	13	4	0	0	0	-0.6946	36.0835	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	OP(=O)(O)OP(=O)(O)OP(=O)(O)O
982	10.106207	10.106207	0.761667	0.761667	0.282397	240.431	208.175	240.245316	102	0.11949	-0.303403	0.303403	0.11949	0.588235	0.941176	1.294118	16.128727	10.04566	1.92829	-2.01781	2.120217	-1.828659	5.484156	-0.107469	2.349851	2.866358	142.460605	12.606602	11.885093	11.885093	8.414214	7.851057	7.851057	5.197982	5.197982	3.425529	3.425529	2.245438	2.245438	-0.33	6,072.014358	16.67	15.67	15.67	108.374905	4.794537	6.286161	0	0	0	0	0	0	0	0	83.973597	6.420822	6.420822	0	4.794537	6.286161	0	0	0	96.81524	0	0	0	0	0	0	0	6.286161	4.794537	0	96.81524	0	0	0	17.07	0	4.794537	0	0	19.127804	77.049859	0	0	6.923737	0	0	0	10.106207	0	0	0	0	19.620874	2.272919	0	0.9375	17	0	1	0	0	0	0	0	0	1	0	1	14	0	0	0	5.6666	76.376	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12	0	CCCCCCCCCCCCCCCC=O
983	10.300651	10.300651	0.345	-0.654562	0.41349	256.43	224.174	256.24023	108	0.30284	-0.48123	0.48123	0.30284	0.666667	1	1.333333	16.36513	10.044732	1.963313	-2.01998	2.122507	-1.929456	5.660158	-0.136653	2.34461	2.922966	177.935774	13.476845	12.254957	12.254957	8.770056	7.988391	7.988391	5.386379	5.386379	3.494196	3.494196	2.293993	2.293993	-0.53	8,372.602988	17.47	14.530716	15.47	113.169139	5.106527	0	0	0	0	5.969305	4.794537	0	0	0	83.973597	6.420822	6.420822	0	9.901065	5.969305	0	0	0	96.81524	0	0	0	0	0	0	0	11.075833	4.794537	0	96.81524	0	0	0	37.3	5.969305	4.794537	0	6.420822	12.841643	70.629038	0	0	6.923737	5.106527	0	0	10.300651	8.490622	0	-0.654562	0	17.269574	2.26038	0	0.9375	18	1	2	0	0	0	0	0	0	1	1	2	14	0	0	0	5.5523	77.9478	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11	0	CCCCCCCCCCCCCCCC(=O)O
984	12.731704	12.731704	0.03377	-5.572363	0.035807	1,005.956	939.428	1,005.344875	372	0.480708	-0.385538	0.480708	0.385538	0.876923	1.476923	2.092308	32.166581	9.868617	2.500664	-2.295615	2.609342	-2.461773	8.131714	-0.136587	3.788131	1.323537	1,960.177095	48.262727	36.973694	40.473472	30.555098	21.601189	27.107975	16.282428	21.670484	10.249286	14.283346	6.654323	10.203811	-2.44	32,396,128,254,649.69	56.88096	27.529449	20.761177	381.892712	50.890809	36.259886	22.808218	11.814359	0	23.468091	32.521953	28.64708	4.310631	0	109.582956	6.420822	37.099	19.541084	80.484193	69.141353	0	30.152612	5.41499	147.727303	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	122.707369	50.697492	5.41499	123.311437	12.65464	0	11.163878	363.63	84.554972	57.865458	41.607352	12.173675	48.24609	78.055691	0	0	41.343629	19.518025	62.389148	1.154461	88.268547	26.647955	4.287912	-1.017986	0	9.526814	2.80815	-16.398333	0.783784	65	10	24	0	1	1	0	2	2	19	9	28	33	1	1	3	4.146	237.4101	0	2	2	1	0	4	0	0	0	0	3	3	0	4	2	1	0	0	0	0	0	0	0	2	1	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	1	12	0	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
985	11.755079	11.755079	0.031476	-4.679196	0.217725	358.353	335.169	358.096359	130	0.469097	-0.382612	0.469097	0.382612	1.272727	1.863636	2.363636	32.116869	9.868618	2.353891	-2.287006	2.383364	-2.461473	7.7978	-0.136543	2.409275	4.237095	426.663636	17.388905	12.481945	14.2708	9.993018	6.528062	8.690815	5.269719	6.956285	2.67857	3.367625	1.36389	1.976603	-0.64	26,465.887582	21.36	9.48803	9.392039	134.012365	25.526928	6.103966	0	11.814359	0	7.822697	14.112822	4.565048	12.628789	0	13.847474	0	30.678179	6.606882	33.57122	32.265846	0	10.633577	5.41499	26.372262	25.449248	0	0	10.633577	0	0	20.451486	58.260925	18.67787	5.41499	20.268296	0	0	0	145.19	31.855716	19.26065	18.872758	12.29761	0	13.847474	0	0	27.786114	9.786823	14.951579	3.932628	40.315743	14.834582	-1.208838	-0.500796	0	-1.49481	2.793552	-4.679196	0.818182	22	5	9	0	0	0	0	0	0	6	6	11	10	0	0	0	-0.9649	82.2733	0	1	1	0	0	0	0	0	0	0	2	2	0	0	2	0	0	0	0	0	1	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
986	11.264922	11.264922	0.034985	-1.350653	0.456096	219.237	202.101	219.110673	88	0.304633	-0.481182	0.481182	0.304633	1.4	1.933333	2.333333	16.365536	9.868788	2.32146	-2.26469	2.188185	-2.454911	5.813279	-0.138231	2.154419	4.05054	238.657203	12.060478	8.856808	8.856808	6.808566	4.594292	4.594292	3.983998	3.983998	2.034183	2.034183	0.830662	0.830662	-1.14	1,165.540621	13.86	5.670841	4.75486	87.914396	20.636371	6.103966	0	5.90718	0	5.969305	9.589074	0	0	0	13.847474	0	11.959747	13.027704	24.908657	11.876485	0	5.316789	5.41499	26.372262	13.151638	0	0	5.316789	0	0	0	46.451672	9.589074	5.41499	20.268296	0	0	0	106.86	23.395442	14.695602	19.57246	0	0	13.847474	0	0	5.316789	10.213055	0	0	21.414849	28.974628	-0.937196	-1.693048	0	-1.547068	2.704501	0	0.777778	15	4	6	0	0	0	0	0	0	4	4	6	6	0	0	0	-1.0433	52.1361	1	2	2	0	0	0	0	0	1	1	2	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C)(CO)C(C(=O)NCCC(=O)O)O
987	10.517477	10.517477	0.326389	-0.93287	0.466769	130.143	120.063	130.062994	52	0.335177	-0.463065	0.463065	0.335177	1.777778	2.333333	2.444444	16.557603	9.900707	2.414328	-2.148826	2.271444	-2.287111	5.769475	-0.144589	1.96506	2.733092	139.238399	7.068914	5.548167	5.548167	4.038511	2.886026	2.886026	2.998828	2.998828	1.54992	1.54992	0.734038	0.734038	-0.57	98.25302	6.548624	1.703173	0.920146	53.627432	9.84339	0	6.103966	0	0	5.969305	0	4.794537	0	0	13.847474	0	5.41499	6.606882	14.637928	5.969305	0	0	5.41499	19.951441	6.606882	0	0	0	0	0	0	23.786681	9.5314	5.41499	13.847474	0	0	0	46.53	17.488262	4.794537	0	6.606882	0	0	13.847474	0	4.736863	5.106527	4.591435	0	10.517477	9.050926	-0.391782	-0.5	0	-0.93287	3.914815	0	0.833333	9	1	3	0	1	1	0	0	0	3	1	3	0	1	1	1	-0.0697	30.7468	0	1	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1(COC(=O)C1O)C
988	11.595621	11.595621	0.011372	-5.39492	0.167662	507.267	492.147	506.98623	174	0.488315	-0.385538	0.488315	0.385538	1.225806	1.903226	2.516129	32.255291	10.127933	2.494125	-2.208457	2.478012	-2.354804	7.850485	-0.049927	3.132631	1.878001	1,166.640382	23.18987	14.842143	17.447494	14.168234	7.831771	12.222661	5.965843	9.804872	3.820003	6.320486	2.736694	4.773955	-1.6	3,841,194.185	24.050533	8.393796	5.80364	171.917891	30.257293	30.15592	17.692941	0	0	26.044395	18.167344	24.082032	8.417797	3.96997	0	0	0	12.934202	59.641733	43.026136	0	19.519035	0	24.5398	12.340549	12.65464	0	5.733667	5.817863	0	15.645394	77.195125	37.283424	0	6.227901	12.65464	0	11.163878	275.97	57.191077	27.547833	16.981741	0	17.22174	0	0	0	27.9694	24.810104	71.45139	0	39.134698	10.528082	5.849356	-0.011372	0	-4.542693	-1.064209	-15.98414	0.5	31	7	18	0	1	1	0	2	2	14	6	21	8	1	1	3	-1.9189	94.9802	0	1	1	1	0	4	0	0	0	0	0	0	0	4	0	1	0	0	0	0	0	0	0	0	1	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
989	10.504174	10.504174	0.010675	-2.816595	0.435981	291.265	277.153	291.03303	100	0.380045	-0.424121	0.424121	0.380045	1.222222	1.722222	2.111111	32.452992	10.295015	2.209254	-2.203019	2.492324	-2.015784	8.072965	-0.384449	2.295382	2.809299	440.08619	13.596012	10.067532	11.778455	8.504149	5.336107	7.892146	3.125061	6.060101	1.839179	4.27852	1.164012	3.246982	-1.01	8,015.473437	15.048858	6.797885	4.343347	110.264711	4.523747	5.749512	0	0	5.687386	6.718607	19.161813	0	0	0	0	25.980209	23.93959	18.137075	18.494553	24.21285	0	0	0	13.847474	13.213764	34.379787	5.749512	4.523747	5.687386	5.749512	6.718607	18.137075	20.85435	10.114318	13.847474	24.265468	0	0	70.83	11.641918	10.114318	5.687386	18.963276	0	24.265468	13.847474	0	0	25.378098	16.074619	5.177146	10.02298	10.504174	-0.010675	0.39429	5.619289	0	1.523732	0	0.4	18	0	6	0	0	0	1	0	1	6	0	8	7	0	0	1	3.2711	71.2614	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
990	9.200988	9.200988	0.009043	-0.36321	0.53464	266.338	265.33	263.847003	66	0.155458	-0.504743	0.504743	0.155458	0.583333	0.833333	1.166667	35.502568	10.31471	2.174959	-2.058272	2.467593	-1.784857	6.552083	0.475733	2.081572	3.603567	230.203225	9.464102	5.337036	9.116681	5.464102	2.668518	4.55834	1.918518	3.80834	1.186632	3.443431	0.593316	1.721715	0.47	416.314365	10.550192	3.685726	1.568118	93.741968	5.106527	10.045267	5.749512	0	0	0	0	0	0	0	58.004699	0	0	15.0679	5.106527	58.004699	0	0	0	0	0	25.113167	5.749512	0	0	5.749512	58.004699	5.106527	0	0	0	0	25.113167	0	20.23	0	5.106527	30.862678	0	0	0	0	0	0	58.004699	0	27.904136	0	9.01463	0	-0.36321	0	0	0	0	0	12	1	1	0	0	0	1	0	1	1	1	6	0	0	0	1	4.6592	53.1568	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	5	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O
991	8.93287	8.93287	0.407454	-1.382269	0.329344	150.13	140.05	150.052823	60	0.18357	-0.393567	0.393567	0.18357	1.1	1.7	1.9	16.6471	10.143212	2.405555	-2.091087	2.178485	-2.33166	4.843663	-0.132473	2.165044	2.526211	116.605938	7.723615	5.213611	5.213611	4.663902	2.970477	2.970477	2.228857	2.228857	1.517149	1.517149	0.879713	0.879713	-0.2	201.349116	7.902041	2.811342	1.138341	57.483669	25.162973	18.311899	6.290027	0	0	0	0	0	0	0	0	0	0	6.606882	25.162973	0	0	0	0	24.601926	6.606882	0	0	0	0	0	0	51.634917	4.736863	0	0	0	0	0	90.15	31.208808	0	0	0	0	0	0	0	4.736863	20.42611	4.540509	0	0	34.955556	0	0	0	-4.755278	-0.407454	0	1	10	4	5	0	1	1	0	0	0	5	4	5	1	1	1	1	-2.5823	29.9792	0	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C1C(C(C(O1)O)O)O)O
992	10.378642	10.378642	0.385093	-0.959395	0.690463	165.192	154.104	165.078979	64	0.320316	-0.480078	0.480078	0.320316	1.416667	2	2.5	16.367545	10.076364	2.103857	-2.04422	2.007607	-2.316395	5.730125	-0.137996	2.057052	2.584604	258.490862	8.974691	6.604021	6.604021	5.698377	3.722225	3.722225	2.634453	2.634453	1.615638	1.615638	0.955337	0.955337	-1.35	526.605419	8.743897	3.875201	2.358651	70.821876	10.840195	6.041841	0	0	0	5.969305	4.794537	0	0	0	30.331835	11.984273	0	0	9.901065	5.969305	0	0	5.733667	12.462662	0	35.895287	0	5.733667	0	0	0	17.117674	11.215359	0	5.563451	30.331835	0	0	63.32	12.011146	4.794537	0	6.420822	5.563451	0	0	30.331835	0	10.840195	0	0	10.378642	8.518312	6.300261	-0.959395	8.543755	0.385093	0	0	0.222222	12	3	3	0	0	0	1	0	1	2	2	3	3	0	0	1	0.641	45.7572	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C=C1)CC(C(=O)O)N
993	2.178241	2.178241	1.311296	1.311296	0.45641	178.234	168.154	178.07825	66	-0.010542	-0.061629	0.061629	0.010542	0.428571	0.857143	1.357143	14.007954	10.024458	1.966214	-2.01784	2.238688	-1.750991	6.067171	1.764619	2.289327	2.610319	539.009099	9.380469	7.773503	7.773503	6.94949	4.815384	4.815384	3.507834	3.507834	2.654202	2.654202	1.954807	1.954807	-1.82	3,408.807763	7.571439	2.845084	1.007541	82.794732	0	0	0	0	0	0	0	0	0	0	60.663671	21.544897	0	0	0	21.544897	0	0	0	0	0	60.663671	0	0	0	0	0	0	0	0	0	60.663671	0	21.544897	0	0	0	0	0	0	21.544897	0	0	60.663671	0	0	0	0	5.29963	0	0	21.367037	0	0	0	0	14	0	0	0	0	0	3	0	3	0	0	0	0	0	0	3	3.993	61.454	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C2C(=C1)C=CC3=CC=CC=C32
994	8.632222	8.632222	0.321759	0.321759	0.51473	94.113	88.065	94.041865	36	0.115075	-0.507967	0.507967	0.115075	1	1.571429	1.857143	16.25462	10.346234	1.743219	-1.819354	2.022574	-1.559499	5.17974	0.475117	1.685616	3.021465	134.10737	5.112884	3.833965	3.833965	3.393847	2.13429	2.13429	1.335549	1.335549	0.756194	0.756194	0.427994	0.427994	-0.98	47.197253	4.186113	1.646196	0.929059	42.225637	5.106527	5.749512	0	0	0	0	0	0	0	0	18.199101	12.132734	0	0	5.106527	0	0	0	0	0	0	30.331835	5.749512	0	0	5.749512	0	5.106527	0	0	0	30.331835	0	0	20.23	0	0	0	5.749512	0	0	24.265468	6.066367	0	5.106527	0	0	0	8.632222	0	0.321759	8.712685	0	0	0	0	7	1	1	0	0	0	1	0	1	1	1	1	0	0	0	1	1.3922	28.1068	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	C1=CC=C(C=C1)O
995	10.712689	10.712689	0.031574	-1.376062	0.674542	164.16	156.096	164.047344	62	0.372014	-0.475492	0.475492	0.372014	1.166667	1.75	2.25	16.375505	10.105587	2.103435	-1.944849	1.991471	-2.142802	6.326637	-0.14829	2.057052	2.650398	289.901774	8.974691	6.357568	6.357568	5.698377	3.499645	3.499645	2.390704	2.390704	1.446042	1.446042	0.85687	0.85687	-1.64	526.605419	8.456525	3.665013	2.196105	69.643507	5.106527	0	0	5.783245	0	5.969305	4.794537	4.794537	0	0	30.331835	5.563451	6.420822	0	14.695602	11.75255	0	0	0	6.420822	0	35.895287	0	0	0	0	0	16.859078	16.009896	0	5.563451	30.331835	0	0	54.37	11.75255	9.589074	6.420822	0	5.563451	0	24.265468	6.066367	0	5.106527	0	0	20.866794	8.293775	0.726759	-2.152729	8.796975	-0.031574	0	0	0.111111	12	1	3	0	0	0	1	0	1	2	1	3	3	0	0	1	0.8828	42.7888	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C=C1)CC(=O)C(=O)O
996	9.974263	9.974263	0.528611	0.528611	0.539395	120.151	112.087	120.057515	46	0.12386	-0.303028	0.303028	0.12386	1.222222	1.888889	2.444444	16.128739	10.165857	1.841782	-1.886453	1.95652	-1.816684	5.540677	-0.106823	1.910086	2.719529	179.01894	6.527098	5.079457	5.079457	4.431852	2.908188	2.908188	1.856389	1.856389	1.16186	1.16186	0.710318	0.710318	-1.11	145.166537	6.016743	3.024449	1.684397	54.322809	4.794537	6.286161	0	0	0	0	0	0	0	0	30.331835	5.563451	6.420822	0	4.794537	6.286161	0	0	0	6.420822	0	35.895287	0	0	0	0	0	6.286161	11.215359	0	5.563451	30.331835	0	0	17.07	0	4.794537	0	6.420822	11.849612	0	0	30.331835	0	0	0	0	9.974263	0	1.076389	0	9.675367	1.440648	0	0	0.125	9	0	1	0	0	0	1	0	1	1	0	1	2	0	0	1	1.428	36.21	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C=C1)CC=O
997	10.168707	10.168707	0.111944	-0.785926	0.66518	136.15	128.086	136.052429	52	0.307315	-0.480986	0.480986	0.307315	1.3	1.9	2.4	16.365153	10.154219	1.960019	-1.921087	1.977071	-1.983413	5.695375	-0.135725	1.881014	2.674242	215.959017	7.397341	5.44932	5.44932	4.787694	3.045521	3.045521	2.056114	2.056114	1.198175	1.198175	0.770482	0.770482	-1.31	195.625462	6.805075	3.011779	1.895375	59.117043	5.106527	0	0	0	0	5.969305	4.794537	0	0	0	30.331835	5.563451	0	6.420822	9.901065	5.969305	0	0	0	6.420822	0	35.895287	0	0	0	0	0	11.075833	11.215359	0	5.563451	30.331835	0	0	37.3	5.969305	4.794537	6.420822	0	5.563451	0	12.132734	18.199101	0	5.106527	0	0	10.168707	8.36691	0.842593	-0.785926	9.129104	0.111944	0	0	0.125	10	1	2	0	0	0	1	0	1	1	1	2	2	0	0	1	1.3137	37.7818	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C=C1)CC(=O)O
998	9.204259	9.204259	0.281759	-0.512778	0.629239	137.182	126.094	137.084064	54	0.091173	-0.387092	0.387092	0.091173	1.3	1.9	2.4	16.266906	10.116957	2.00653	-2.052089	2.083539	-2.104474	5.167016	0.186518	2.048167	2.746978	185.708896	7.397341	5.695772	5.695772	4.842535	3.274054	3.274054	2.162184	2.162184	1.407606	1.407606	0.811271	0.811271	-0.86	237.587417	7.249409	3.343878	1.558993	60.295412	10.840195	0	0	0	0	0	0	0	0	0	30.331835	5.563451	6.544756	6.103966	5.106527	0	0	0	5.733667	6.103966	6.544756	35.895287	0	5.733667	0	0	0	11.651284	0	0	11.667418	30.331835	0	0	46.25	6.103966	5.106527	6.544756	0	5.563451	0	0	30.331835	0	5.733667	0	0	0	9.204259	6.133687	0	9.393073	-0.512778	0.281759	0	0.25	10	3	2	0	0	0	1	0	1	2	2	2	2	0	0	1	0.6787	40.4562	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C=C1)C(CN)O
999	5.360539	5.360539	0.740093	0.740093	0.624507	121.183	110.095	121.089149	48	-0.00367	-0.330143	0.330143	0.00367	1.111111	1.777778	2.333333	14.510639	10.153985	1.841427	-1.934333	1.962974	-2.013364	5.140697	0.968847	1.910086	2.6149	157.478421	6.527098	5.378315	5.378315	4.431852	3.172485	3.172485	2.024274	2.024274	1.275837	1.275837	0.811344	0.811344	-0.82	145.166537	6.302249	3.253989	1.859039	55.501178	5.733667	0	0	0	0	0	0	0	0	0	30.331835	18.52903	0	0	0	0	0	0	5.733667	6.420822	6.544756	35.895287	0	5.733667	0	0	0	6.544756	6.420822	0	5.563451	30.331835	0	0	26.02	0	0	0	0	12.965578	5.563451	0	18.199101	12.132734	5.733667	0	0	0	0	6.679983	0	10.259647	0.986944	0.740093	0	0.25	9	2	1	0	0	0	1	0	1	1	1	1	2	0	0	1	1.1878	39.2004	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C=C1)CCN

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