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_VSA11 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	NumSaturatedCarbocycles 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_HOCCN int64	fr_Imine int64	fr_NH0 int64	fr_NH1 int64	fr_NH2 int64	fr_Ndealkylation1 int64	fr_Nhpyrrole int64	fr_SH int64	fr_aldehyde int64	fr_allylic_oxid int64	fr_amide int64	fr_aniline int64	fr_aryl_methyl int64	fr_benzene int64	fr_bicyclic int64	fr_diazo int64	fr_epoxide int64	fr_ester int64	fr_ether int64	fr_furan int64	fr_guanido int64	fr_halogen int64	fr_imidazole int64	fr_ketone int64	fr_ketone_Topliss int64	fr_lactone int64	fr_methoxy int64	fr_para_hydroxylation int64	fr_phenol int64	fr_phenol_noOrthoHbond int64	fr_phos_acid int64	fr_phos_ester int64	fr_piperdine int64	fr_priamide int64	fr_quatN int64	fr_sulfide int64	fr_unbrch_alkane int64	fr_urea int64	SMILE string
800	10.496466	10.496466	0.073426	-0.801155	0.730678	175.187	166.115	175.063329	66	0.307396	-0.480985	0.480985	0.307396	1.384615	2.153846	2.923077	16.365172	10.121615	2.052667	-1.922102	2.171578	-1.980721	5.862394	-0.135705	2.484923	2.513962	444.876401	9.259149	6.94932	6.94932	6.270857	4.039538	4.039538	2.930013	2.930013	2.016596	2.016596	1.440794	1.440794	-1.77	1,441.255259	7.857386	2.935678	1.402156	75.007868	10.090506	0	0	0	0	5.969305	4.794537	0	0	0	18.199101	11.629819	17.099769	6.420822	9.901065	16.87223	0	4.983979	0	6.420822	0	36.025763	0	0	0	0	0	16.059811	11.215359	0	5.563451	30.462312	0	10.902925	53.09	5.969305	4.794537	0	6.420822	0	16.466376	0	6.196844	24.265468	4.983979	5.106527	0	0	13.526651	9.621506	1.821157	-0.801155	7.676284	1.822222	0	0	0.1	13	2	3	0	0	0	1	1	2	1	2	3	2	0	0	0	2	1.795	49.6385	1	0	0	0	0	1	1	0	1	1	1	0	0	0	0	1	0	0	1	0	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	C1=CC=C2C(=C1)C(=CN2)CC(=O)O
801	11.040447	11.040447	0.070093	-1.388629	0.739798	203.197	194.125	203.058243	76	0.372015	-0.475492	0.475492	0.372015	1.266667	2	2.733333	16.375516	10.08511	2.138285	-1.94215	2.175376	-2.142056	6.329763	-0.148279	2.617486	2.365888	527.367485	10.836499	7.857568	7.857568	7.181541	4.493662	4.493662	3.264603	3.264603	2.264463	2.264463	1.52646	1.52646	-2.1	3,732.535612	9.454837	3.57021	1.738673	85.534332	10.090506	0	0	5.783245	0	5.969305	4.794537	4.794537	0	0	18.199101	11.629819	23.52059	0	14.695602	22.655475	0	4.983979	0	6.420822	0	36.025763	0	0	0	0	0	21.843056	16.009896	0	5.563451	30.462312	0	10.902925	70.16	11.75255	9.589074	0	6.420822	0	16.466376	0	6.196844	24.265468	4.983979	5.106527	0	0	24.429595	9.388611	1.628416	-2.180524	7.465199	1.602037	0	0	0.090909	15	2	4	0	0	0	1	1	2	2	2	4	3	0	0	0	2	1.3641	54.6455	1	0	0	0	0	1	1	0	1	1	2	1	0	0	0	1	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
802	11.473641	11.473641	0.111332	-1.230354	0.482295	268.229	256.133	268.080769	102	0.300316	-0.393567	0.393567	0.300316	1.368421	2.157895	2.842105	16.562554	10.128573	2.43384	-2.1596	2.299717	-2.326569	5.683991	-0.051069	2.943194	2.060049	652.652585	13.56855	9.670987	9.670987	9.130229	5.658694	5.658694	4.285599	4.285599	3.170701	3.170701	2.17646	2.17646	-1.81	35,227.092268	12.235441	4.384239	1.747613	105.667792	25.040424	23.959076	11.744602	0	0	5.559267	9.361637	4.983979	4.983979	0	0	0	0	19.261522	20.056445	11.163878	0	19.519035	0	24.5398	6.606882	23.008444	0	5.559267	0	0	0	59.757399	4.736863	0	6.227901	17.449177	0	11.163878	133.49	36.705949	15.007592	0	5.516701	5.647177	0	17.22174	0	0	14.951936	9.84339	6.748822	0	21.640436	28.655637	-0.060813	0	0	-1.733517	-0.41723	0	0.5	19	4	9	0	1	1	0	2	2	8	4	9	2	0	1	1	3	-2.2689	61.1581	0	3	3	0	0	4	1	0	0	0	0	0	0	0	3	1	0	0	1	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O
803	10.645217	10.645217	2.08569	-5.159243	0.232938	340.114	326.002	339.996049	120	0.469538	-0.387468	0.469538	0.387468	0.6	0.8	0.95	31.205998	9.849263	2.531108	-2.423165	2.445173	-2.640912	7.461203	-0.215472	2.252025	2.959755	371.663484	15.878315	9.569231	11.358085	8.833004	5.034497	8.09509	4.083574	6.467518	2.564293	3.600413	1.747918	2.880968	0.06	9,740.006594	18.10985	6.048273	4.530921	111.238312	39.999756	36.623798	0	0	0	15.645394	9.047494	9.130097	0	0	0	0	0	0	58.177347	15.645394	0	0	0	36.623798	0	0	0	0	0	0	15.645394	76.623554	18.177591	0	0	0	0	0	214.44	52.269193	29.556206	0	0	0	0	0	0	0	9.047494	19.573646	29.329417	0	34.311866	38.135343	0	0	0	-12.847029	0	-10.318486	1	20	8	12	1	0	1	0	0	0	8	8	14	4	1	0	1	1	-3.6006	57.8614	0	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O
804	10.909292	10.909292	2.324996	-5.433636	0.188901	420.093	404.973	419.96238	144	0.469539	-0.387468	0.469539	0.387468	0.5	0.75	1.083333	31.207542	9.849055	2.557905	-2.43877	2.486114	-2.645927	7.4647	-0.211961	2.324179	3.231136	573.758463	19.085422	11.280155	13.963436	10.517456	5.777149	10.368039	4.653583	8.2295	2.797214	4.351395	2.011364	3.701454	0.21	46,785.723388	22.251305	7.446952	6.498845	132.695702	44.680052	36.623798	0	0	0	23.468091	13.571241	13.695145	0	0	0	0	0	0	71.946438	23.468091	0	0	0	36.623798	0	0	0	0	0	0	23.468091	81.30385	27.266386	0	0	0	0	0	260.97	60.09189	29.014727	0	0	0	0	0	0	0	13.571241	29.36047	44.724776	0	52.400082	29.321467	0	0	0	-14.349432	0	-16.180227	1	24	9	15	1	0	1	0	0	0	9	9	18	6	1	0	1	1	-3.4836	68.7717	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	0	C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
805	2.12	2.12	2.12	2.12	0.577607	253.808	253.808	253.808946	14	0	0	0	0	1	1	1	127.904	125.904	1	-1	1.8857	-0.1143	15.02	13.02	1	1	0	2	0.755929	5.070926	1	0.142857	6.428571	0	0	0	0	0	0	1.46	2	3.46	2.46	0.144932	36.934541	0	0	0	0	0	0	0	0	0	0	0	0	37.231759	0	0	37.231759	0	0	0	0	0	0	0	0	0	0	37.231759	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	37.231759	0	0	4.24	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	1.7714	28.04	0	0	0	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	II
806	12.639802	12.639802	0.017425	-5.561815	0.058898	837.632	795.296	837.157074	300	0.480708	-0.385538	0.480708	0.385538	1.056604	1.716981	2.358491	32.166581	9.868617	2.500199	-2.295617	2.608957	-2.461782	8.132096	-0.136586	3.603741	1.524228	1,760.61252	39.940582	28.651549	32.151327	24.427777	15.483905	20.99069	12.391515	17.726598	7.217507	11.48139	4.448474	8.016133	-2.44	85,419,691,153.88959	44.953028	18.462865	13.372217	305.513407	50.890809	36.259886	22.808218	11.814359	0	23.468091	32.521953	28.64708	4.310631	0	39.456834	0	36.596085	19.541084	80.484193	69.141353	0	30.152612	11.332897	64.759537	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	122.707369	50.697492	11.332897	40.343672	12.65464	0	11.163878	363.63	84.554972	57.865458	0	47.525258	5.752854	28.983625	13.847474	13.847474	0	34.419891	19.518025	61.945239	1.078311	86.909879	26.259323	4.262478	-1.224751	0	-6.888494	4.026434	-16.368419	0.68	53	10	24	0	1	1	0	2	2	19	9	28	20	0	1	1	3	-0.6793	181.9361	0	2	2	1	0	4	0	0	0	0	3	3	0	0	4	2	1	0	0	0	0	0	2	1	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	3	3	0	0	0	1	1	0	CC(C)C(=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
807	10.673504	10.673504	0.258622	-1.417963	0.456894	226.184	216.104	226.047738	86	0.370042	-0.477801	0.477801	0.370042	1.375	2	2.5	16.525792	9.990496	2.294009	-2.232599	2.18336	-2.338146	5.885284	-0.137831	2.198705	2.762293	392.113435	12.292529	8.160244	8.160244	7.430428	4.317724	4.317724	3.067694	3.067694	1.970236	1.970236	1.165747	1.165747	-2.08	2,825.336336	11.991839	4.626327	2.484272	90.76838	20.056445	12.207933	5.759165	0	0	11.938611	0	9.589074	0	0	6.07602	18.730976	0	5.573105	29.64552	11.938611	0	0	0	12.207933	0	36.139265	0	0	0	0	0	39.466126	14.325937	0	0	36.139265	0	0	104.06	29.905708	14.695602	0	5.573105	0	0	18.22806	0	0	6.578936	14.949918	4.810417	0	21.107351	26.796436	-0.258622	-3.209487	0	1.468253	3.118985	0	0.2	16	3	6	1	0	1	0	0	0	4	3	6	4	0	0	0	1	-0.0884	52.5144	2	1	1	0	0	0	0	0	2	2	2	0	0	0	0	0	0	0	0	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	0	0	0	0	0	0	C=C(C(=O)O)OC1C=CC=C(C1O)C(=O)O
808	12.651183	12.651183	0.010352	-5.563147	0.05753	851.659	807.307	851.172724	306	0.480708	-0.385538	0.480708	0.385538	1.055556	1.722222	2.37037	32.16658	9.868617	2.500231	-2.295616	2.608989	-2.461775	8.131724	-0.136587	3.603303	1.506849	1,778.510102	40.647689	29.358656	32.858434	24.91094	15.957031	21.463817	12.887758	18.275814	7.339746	11.336349	4.687309	8.399306	-2.44	129,987,117,283.29327	45.945809	19.1351	13.940459	311.878349	50.890809	36.259886	22.808218	11.814359	0	23.468091	32.521953	28.64708	4.310631	0	39.456834	5.917906	37.099	19.541084	80.484193	69.141353	0	30.152612	11.332897	71.180359	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	122.707369	50.697492	11.332897	46.764493	12.65464	0	11.163878	363.63	84.554972	57.865458	0	47.525258	12.173675	28.983625	13.847474	0	13.847474	34.419891	19.518025	62.000318	1.098542	87.126149	26.331926	4.265273	-0.844486	0	-6.468814	4.363271	-16.37218	0.692308	54	10	24	0	1	1	0	2	2	19	9	28	21	0	1	1	3	-0.2892	186.5531	0	2	2	1	0	4	0	0	0	0	3	3	0	0	4	2	1	0	0	0	0	0	2	1	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	3	3	0	0	0	1	1	0	CC(C)CC(=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
809	9.871898	9.871898	0.303241	-1.266296	0.53115	130.099	124.051	130.026609	50	0.33105	-0.480983	0.480983	0.33105	1.333333	1.777778	1.888889	16.37297	10.213638	2.066832	-1.905537	1.951913	-2.042747	5.907893	-0.13919	1.634374	3.788428	158.34093	7.439158	4.625137	4.625137	4.036581	2.166122	2.166122	1.479221	1.479221	0.667066	0.667066	0.258158	0.258158	-1.32	60.471844	7.68	2.860446	3.278802	51.420928	10.213055	0	0	0	0	11.938611	4.794537	4.794537	0	0	6.578936	0	5.573105	6.420822	19.802129	11.938611	0	0	0	6.420822	0	12.15204	0	0	0	0	0	22.151665	9.589074	0	6.420822	12.15204	0	0	74.6	18.359432	9.589074	0	5.573105	0	0	0	0	0	6.578936	10.213055	0	0	19.661898	16.07662	-0.303241	-2.44463	0	-0.50463	3.013981	0	0.2	9	2	4	0	0	0	0	0	0	2	2	4	3	0	0	0	0	0.1019	29.0286	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=C(CC(=O)O)C(=O)O
810	11.767117	11.767117	0.087765	-5.71401	0.191447	508.166	493.046	507.979761	174	0.489543	-0.387419	0.489543	0.387419	1.064516	1.741935	2.387097	31.29809	10.128474	2.464608	-2.187401	2.659075	-2.332594	7.661521	-0.050284	3.133568	1.696297	1,158.657927	23.18987	14.803758	17.487039	14.190889	7.891734	12.412921	5.989779	10.409749	3.80861	7.61123	2.634235	5.664117	-1.36	3,947,352.346056	24.285736	8.532213	5.714341	170.03996	39.507543	23.959076	11.744602	0	0	29.027358	13.885384	18.679123	13.605241	0	0	0	0	19.261522	61.363719	34.631969	0	19.519035	0	24.5398	6.606882	23.008444	0	5.559267	0	0	23.468091	74.224518	31.577018	0	6.227901	17.449177	0	11.163878	273.08	60.174041	33.596148	0	11.163878	0	17.22174	0	0	0	28.096945	19.417098	51.688573	0	57.097798	20.349807	-0.68145	0	0	-4.001325	-0.983016	-16.720386	0.5	31	7	18	0	1	1	0	2	2	13	7	21	8	0	1	1	3	-1.9179	93.889	0	2	2	0	0	4	1	0	0	0	0	0	0	0	3	1	0	0	1	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	3	1	0	0	0	0	0	0	C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
811	0	0	0	0	0.252288	39.098	39.098	38.963158	0	1	1	1	1	1	1	1	null	null	null	null	null	null	null	null	0	0	0	0	1	4.123106	0	0	0	0	0	0	0	0	0	1.636364	0	2.636364	0.247475	0.080808	50.291042	0	0	0	0	0	51.384535	0	0	0	0	0	0	0	0	51.384535	0	0	0	0	0	0	0	0	51.384535	0	0	0	0	0	0	0	0	0	0	0	0	0	0	51.384535	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	-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	[K+]
812	0	0	0	0	0.314982	40.106	39.098	39.971532	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	1.636364	0	2.636364	0.247475	0.080808	50.291042	0	0	0	0	0	51.384535	0	0	0	0	0	0	0	0	0	51.384535	0	0	0	0	0	0	0	0	0	0	0	51.384535	0	0	0	0	0	0	0	0	0	0	51.384535	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	-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	[KH]
813	10.934371	10.934371	0.084947	-1.661605	0.166854	484.503	448.215	484.238058	194	0.186623	-0.393567	0.393567	0.186623	0.666667	1.181818	1.69697	16.723934	9.838721	2.510729	-2.477289	2.307442	-2.682078	5.009909	-0.331601	2.785014	1.722064	584.198339	24.610002	17.854464	17.854464	15.509345	10.792281	10.792281	8.78984	8.78984	6.482176	6.482176	4.400522	4.400522	-0.6	13,654,838.446766	26.995254	10.983748	5.323875	189.299153	77.627813	61.039664	12.580053	0	0	0	0	0	0	0	0	6.420822	18.628438	12.648723	54.693144	0	0	0	22.93467	98.166061	13.151638	0	0	22.93467	0	0	0	140.64257	18.947452	0	6.420822	0	0	0	282.61	98.352122	35.745692	0	12.965578	0	0	0	0	0	0	41.882122	22.188646	0	0	70.891263	23.505098	0	-2.861855	-16.459713	-0.763439	0	1	33	15	15	1	2	3	0	0	0	15	11	15	6	1	2	3	3	-7.2914	107.7922	0	7	7	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N
814	10.975187	10.975187	0.115349	-1.477578	0.167134	483.519	446.223	483.254042	194	0.185648	-0.393567	0.393567	0.185648	0.666667	1.212121	1.757576	16.719816	9.838363	2.507676	-2.479392	2.304308	-2.688746	5.013271	-0.318388	2.785014	1.722064	585.423165	24.610002	17.9846	17.9846	15.509345	10.867415	10.867415	8.876598	8.876598	6.562039	6.562039	4.446631	4.446631	-0.6	13,654,838.446766	26.995254	10.983748	5.323875	189.84481	78.254954	54.935697	12.580053	0	0	0	0	0	0	0	0	6.420822	18.628438	18.690564	49.586616	0	0	0	28.668337	98.103936	13.151638	0	0	28.668337	0	0	0	135.473917	18.947452	0	6.420822	0	0	0	288.4	98.289996	30.639164	0	12.965578	0	0	0	0	0	0	47.615789	22.489896	0	0	60.922475	29.558115	0	-3.920125	-13.856366	-0.693995	0	1	33	16	15	1	2	3	0	0	0	15	11	15	6	1	2	3	3	-7.325	109.7608	0	6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)N)N
815	10.655518	10.655518	0.849381	-1.925509	0.249047	238.192	224.08	238.068867	94	0.371757	-0.4755	0.4755	0.371757	0.9375	1.375	1.75	16.39206	9.994776	2.317591	-2.243216	2.079325	-2.463132	6.322702	-0.152647	2.248826	4.323413	252.422865	12.878315	8.223393	8.223393	7.306637	4.400928	4.400928	3.230907	3.230907	1.958489	1.958489	0.961216	0.961216	-1.06	2,030.690228	14.94	6.506859	4.207165	90.382293	30.639164	18.311899	0	5.783245	0	5.969305	4.794537	4.794537	0	0	0	0	6.420822	12.710848	40.228239	11.75255	0	0	0	30.836687	6.606882	0	0	0	0	0	0	73.414462	9.589074	0	6.420822	0	0	0	155.52	49.196119	14.695602	0	0	0	0	0	0	0	0	25.532637	0	0	20.778625	53.067769	0	-3.110477	0	-8.219869	-0.849381	0	0.75	16	6	8	0	0	0	0	0	0	7	6	8	7	0	0	0	0	-3.5339	48.3728	1	5	5	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	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(C(C(CO)O)O)O)O)C(=O)C(=O)O
816	10.764856	10.764856	1.014256	-4.895979	0.164649	318.171	303.051	318.035198	118	0.469171	-0.4755	0.4755	0.469171	1	1.45	1.85	31.204462	9.994731	2.333494	-2.254076	2.354182	-2.465641	7.458295	-0.152593	2.321961	4.441929	389.884363	16.085422	9.934317	10.828744	8.953083	5.138524	6.668821	3.834676	5.074029	2.184901	2.670321	1.125268	1.472193	-0.91	9,615.240206	19.09	7.762016	7.028341	111.839682	35.31946	18.311899	0	5.783245	0	13.792002	9.318284	9.359585	0	0	0	0	6.420822	12.710848	53.99733	19.575247	0	0	0	30.836687	6.606882	0	0	0	0	0	7.822697	78.094758	18.67787	0	6.420822	0	0	0	202.05	57.018816	34.580232	0	0	0	0	0	0	0	4.523747	14.893351	14.204494	0	37.678988	45.526374	0	-3.277011	0	-9.211174	-1.053471	-4.895979	0.75	20	7	11	0	0	0	0	0	0	8	7	12	9	0	0	0	0	-3.4169	59.2831	1	4	4	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	0	0	0	0	1	1	0	0	0	0	0	1	1	0	0	0	0	0	0	C(C(C(C(C(COP(=O)(O)O)O)O)O)O)C(=O)C(=O)O
817	14.48306	14.48306	0.072127	-5.913875	0.015392	1,625.904	1,482.768	1,624.912264	646	0.471503	-0.477256	0.477256	0.471503	0.445455	0.790909	1.154545	31.206015	9.919814	2.58386	-2.478926	2.448797	-2.683259	7.461195	-0.340471	0.773907	2.206208	2,577.397609	81.498356	66.020821	67.809675	52.405492	41.396403	44.456997	30.525628	32.909572	20.553538	21.554008	14.266741	15.291068	-2.99	3,056,788,903,755,324,700,000,000,000,000	101.201128	57.157778	42.231859	651.240152	114.430538	54.811446	24.787986	11.814359	5.787111	33.55331	28.225643	13.924634	0	0	258.844527	25.683286	6.420822	76.023764	145.947238	45.36767	0	10.633577	0	432.538298	19.820646	0	0	10.633577	0	0	15.645394	236.088217	75.308317	0	316.631922	0	0	0	509.84	213.198799	103.741703	0	25.683286	38.52493	192.624649	0	0	0	38.328526	42.205535	78.431146	0	112.361952	115.395615	0	-9.653749	-4.125622	-0.922702	4.87459	-11.666784	0.934211	110	16	32	0	3	3	0	0	0	25	16	34	65	0	3	3	3	8.5431	403.7346	1	9	9	0	0	0	0	0	1	1	5	4	0	0	0	2	0	0	0	0	0	0	2	0	0	0	0	0	0	2	7	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	28	0	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)COC3(CC(C(C(O3)C(CO)O)O)O)C(=O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)O)NC(=O)CC(CCCCCCCCCCC)O)O)OC(=O)CC(CCCCCCCCCCC)O)O
818	15.484381	15.484381	0.017514	-6.152791	0.011637	2,028.388	1,850.98	2,027.137632	808	0.471503	-0.477256	0.477256	0.471503	0.391304	0.753623	1.166667	31.206021	9.895311	2.627794	-2.499963	2.465945	-2.690509	7.461253	-0.377625	0.744357	2.021302	3,406.7466	102.06906	82.698385	84.48724	65.83618	51.902874	54.963468	38.303569	40.687514	26.064673	27.065144	18.141742	19.166069	-4.21	11,981,833,947,540,466,000,000,000,000,000,000,000,000,000	126.079854	70.563722	49.788508	815.579544	143.960709	79.227312	24.787986	11.814359	11.574222	45.491921	33.02018	18.719171	0	0	310.714016	38.52493	19.262465	82.630646	185.066483	57.30628	0	10.633577	0	540.294049	26.427528	0	0	10.633577	0	0	15.645394	300.156269	99.107981	0	394.184697	0	0	0	632.36	268.36809	123.855822	4.794537	32.104108	64.208216	224.728757	0	0	0	45.252263	56.416124	98.385547	0	144.243639	150.716582	0	-16.741211	-4.399273	-8.179452	5.116426	-12.031146	0.927083	138	19	40	0	4	4	0	0	0	32	19	42	81	0	4	4	4	10.684	503.281	2	11	11	0	0	0	0	0	2	2	7	5	0	0	0	2	0	0	0	0	0	0	2	0	0	0	0	0	0	3	10	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	35	0	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)COC3(CC(C(C(O3)C(CO)O)O)OC4(CC(C(C(O4)C(CO)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O
819	15.861378	15.861378	0.004468	-6.32263	0.011635	2,318.728	2,114.104	2,317.302328	920	0.483035	-0.477256	0.483035	0.477256	0.356688	0.700637	1.095541	31.270347	9.89531	2.631314	-2.500003	2.590405	-2.690543	7.602809	-0.377625	0.745587	2.162155	3,974.273491	116.045905	94.763873	97.447155	74.975138	59.597009	64.153047	43.597353	47.571607	29.533475	32.202088	20.555864	22.801351	-4.55	8,413,452,421,286,159,000,000,000,000,000,000,000,000,000,000,000,000	144.705331	82.820581	61.018809	930.626957	148.484456	85.331278	24.787986	11.814359	11.574222	59.283923	37.814717	23.284219	4.310631	0	375.425148	51.366573	25.683286	76.52668	203.260447	71.098283	0	10.633577	0	624.267646	26.427528	0	0	10.633577	0	0	23.468091	305.912458	117.515061	0	478.158294	0	0	0	684.96	282.160093	128.207755	9.589074	38.52493	77.049859	282.516151	0	0	0	56.486632	61.152987	123.944723	0	171.755584	140.920259	0	-17.957598	-4.719057	-1.595595	6.956952	-18.721936	0.927273	157	19	44	0	4	4	0	0	0	35	19	47	96	0	4	4	4	16.053	579.1425	2	10	10	0	0	0	0	0	2	2	8	6	0	0	0	2	0	0	0	0	0	0	2	0	0	0	0	0	0	4	11	0	0	0	0	0	0	0	0	0	0	0	3	2	0	0	0	0	44	0	CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(O2)C(CO)O)O)OC3(CC(C(C(O3)C(CO)O)O)O)C(=O)O)C(=O)O)OCC4C(C(C(C(O4)OP(=O)(O)OP(=O)(O)O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
820	14.681378	14.681378	0.002636	-6.073986	0.018264	1,846.081	1,690.849	1,844.970567	732	0.471503	-0.477256	0.477256	0.471503	0.4	0.744	1.128	31.206018	9.894791	2.6277	-2.502674	2.462592	-2.693085	7.461226	-0.382451	0.749186	1.908709	3,092.107014	92.713535	73.758034	75.546889	59.404328	45.956462	49.017056	34.270017	36.653961	23.279484	24.279955	16.242996	17.267323	-3.72	86,976,473,322,950,820,000,000,000,000,000,000,000	113.598746	61.156221	42.801425	734.719405	144.330374	73.123346	24.787986	11.814359	11.574222	39.522615	28.225643	18.719171	0	0	258.844527	25.683286	12.841643	88.734613	180.641611	51.336975	0	10.633577	0	469.162096	26.427528	0	0	10.633577	0	0	15.645394	299.293491	89.576581	0	323.052743	0	0	0	626.29	262.398785	128.96235	0	25.683286	44.945751	186.203827	0	0	0	38.328526	51.679261	90.679289	0	127.370897	160.420927	0	-15.832293	-4.316532	-15.524296	3.055845	-11.909391	0.928571	125	20	39	0	4	4	0	0	0	31	20	41	70	0	4	4	4	6.2122	447.5638	2	12	12	0	0	0	0	0	2	2	6	4	0	0	0	2	0	0	0	0	0	0	2	0	0	0	0	0	0	2	9	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	28	0	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)COC3(CC(C(C(O3)C(CO)O)OC4(CC(C(C(O4)C(CO)O)O)O)C(=O)O)O)C(=O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)O)NC(=O)CC(CCCCCCCCCCC)O)O)OC(=O)CC(CCCCCCCCCCC)O)O
821	11.231531	11.231531	0.075891	-4.126759	0.38865	258.231	237.063	258.1101	98	0.471985	-0.393593	0.471985	0.393593	1.3125	1.875	2.3125	31.204693	10.418002	2.231156	-2.236424	2.424861	-2.369888	7.469314	-0.869966	2.115118	3.832657	241.173259	12.819991	9.86659	10.761017	7.161614	4.873865	6.36931	4.447874	5.901383	1.657355	2.641577	0.700248	1.447613	-0.01	1,501.733616	15.99	6.659049	9.23292	95.423053	19.589497	19.255605	0	0	0	7.822697	9.047494	4.565048	0	0	0	0	0	34.35678	33.20204	7.822697	0	0	0	6.103966	47.508418	0	0	0	0	0	7.822697	73.201882	13.612543	0	0	0	0	0	96.22	27.140427	4.565048	0	6.606882	11.027787	0	0	0	21.143016	9.047494	15.106466	20.977775	0	9.16712	17.379778	0	0	0	-1.178266	-0.336811	1.629293	1	16	3	7	0	0	0	0	0	0	5	3	8	8	0	0	0	0	-0.8206	57.7213	0	2	2	0	0	0	0	0	0	0	0	0	0	0	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	1	1	0	0	1	0	0	0	C[N+](C)(C)CCOP(=O)(O)OCC(CO)O
822	9.964213	9.964213	0.564815	-0.910324	0.554595	117.148	106.06	117.078979	48	0.319967	-0.480086	0.480086	0.319967	1.875	2.375	2.5	16.367533	10.175795	2.072026	-2.000174	1.905797	-2.288962	5.724082	-0.138192	1.670925	3.318087	82.497855	6.568914	4.924376	4.924376	3.680739	2.665094	2.665094	1.733406	1.733406	0.916877	0.916877	0.43448	0.43448	-0.57	45.114987	7.43	3.434259	2.577421	48.494666	10.840195	6.041841	0	0	0	5.969305	4.794537	0	0	0	13.344559	6.420822	0	0	9.901065	5.969305	0	0	5.733667	25.807221	0	0	0	5.733667	0	0	0	17.117674	4.794537	0	19.76538	0	0	0	63.32	12.011146	4.794537	0	0	6.420822	6.420822	0	0	6.923737	0	10.840195	0	0	9.964213	8.188102	5.127454	-0.910324	-0.666667	1.391667	1.905556	0	0.8	8	3	3	0	0	0	0	0	0	2	2	3	3	0	0	0	0	0.1984	30.5192	1	0	0	0	0	0	0	0	1	1	1	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	CCCC(C(=O)O)N
823	10.173519	10.173519	0.328704	-0.882824	0.417545	131.131	122.059	131.058243	52	0.320297	-0.48008	0.48008	0.320297	1.666667	2.333333	2.555556	16.368784	10.193628	2.265729	-1.9925	2.045458	-2.294845	5.734002	-0.138708	2.139278	2.388567	125.371515	6.853371	4.87159	4.87159	4.198377	2.841578	2.841578	2.188598	2.188598	1.405749	1.405749	0.905167	0.905167	-0.61	130.49593	6.50919	2.325941	1.398554	52.49304	15.529843	6.041841	0	0	0	5.969305	4.794537	0	0	0	0	0	12.965578	6.103966	15.007592	5.969305	0	5.316789	0	18.566629	6.544756	0	0	5.316789	0	0	0	34.872924	4.794537	0	6.420822	0	0	0	69.56	18.115113	4.794537	0	0	12.965578	0	0	0	0	5.316789	10.213055	0	0	10.173519	19.836296	0	-0.882824	-0.541667	-0.151759	0.399769	0	0.8	9	3	4	0	1	1	0	0	0	3	3	4	1	0	1	1	1	-1.2062	30.0503	1	1	1	0	0	0	0	0	1	1	1	0	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	0	0	0	C1C(CNC1C(=O)O)O
824	11.886291	11.886291	0.035876	-1.352553	0.18016	390.393	364.185	390.175064	154	0.325711	-0.480086	0.480086	0.325711	0.814815	1.333333	1.777778	16.374736	10.051235	2.245378	-2.175788	2.057481	-2.477495	5.872477	-0.143279	2.558355	4.544034	566.020168	21.1459	14.882518	14.882518	12.450173	8.245807	8.245807	6.060734	6.060734	3.646663	3.646663	2.025225	2.025225	-2.73	304,362.343744	24.27	11.802691	10.109587	154.818258	37.420494	18.125522	0	11.814359	0	17.907916	14.383612	9.589074	0	0	0	32.607024	6.420822	6.041841	39.292268	29.722275	0	10.633577	11.467335	63.195209	0	0	0	22.100912	0	0	0	69.209221	23.972686	0	39.027845	0	0	0	222.14	53.889639	23.972686	0	32.104108	0	0	6.923737	0	0	10.633577	26.786917	0	0	56.263126	31.250205	10.647719	-5.284056	-4.652054	-0.42798	1.369706	0	0.666667	27	9	12	0	0	0	0	0	0	7	7	12	13	0	0	0	0	-2.1652	91.4786	3	0	0	0	0	0	0	0	3	3	5	2	0	0	0	2	2	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	CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)N
825	8.766204	8.766204	0.640648	-1.490741	0.29639	152.146	140.05	152.068473	62	0.110198	-0.393579	0.393579	0.110198	0.8	1.1	1.3	16.384318	10.110195	2.22186	-2.185681	1.974761	-2.407519	4.726995	-0.090012	1.997119	3.685407	76.107496	8.146264	5.382332	5.382332	4.629428	2.890215	2.890215	1.990436	1.990436	1.162568	1.162568	0.472428	0.472428	-0.2	139.798352	9.8	4.590123	2.59029	58.170188	25.532637	18.311899	0	0	0	0	0	0	0	0	0	0	0	13.213764	25.532637	0	0	0	0	18.311899	13.213764	0	0	0	0	0	0	57.0583	0	0	0	0	0	0	101.15	31.525663	0	0	0	0	0	0	0	0	0	25.532637	0	0	0	42.573611	0	0	0	-4.292315	-1.281296	0	1	10	5	5	0	0	0	0	0	0	5	5	5	4	0	0	0	0	-2.9463	32.192	0	5	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(C(CO)O)O)O)O
826	10.746528	10.746528	0.152008	-1.37729	0.158487	290.276	272.132	290.122634	114	0.326318	-0.481161	0.481161	0.326318	1.15	1.75	2.2	16.376897	10.156328	2.207112	-2.123869	1.958246	-2.454322	5.870166	-0.14503	2.321356	4.193007	397.209055	15.706742	10.651427	10.651427	9.234959	5.731111	5.731111	3.986944	3.986944	2.271541	2.271541	1.233037	1.233037	-2.36	12,430.862754	17.64	8.691852	7.868637	114.015964	32.103706	12.083682	5.959555	0	0	17.907916	14.581479	4.794537	0	0	0	12.841643	6.544756	6.420822	29.703194	23.86747	0	5.316789	16.45974	31.346147	6.544756	0	0	16.784124	0	0	0	57.815491	14.383612	0	19.262465	4.992405	0	0	188.33	36.412419	14.383612	0	18.925133	6.420822	0	0	0	0	10.309193	26.786917	0	0	35.383081	28.071838	10.670625	-3.987404	-2.365103	-0.091711	0.152008	0	0.6	20	8	10	0	0	0	0	0	0	5	6	10	9	0	0	0	0	-1.9893	68.1469	3	0	0	0	0	0	0	0	3	3	3	0	0	1	1	1	2	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	1	0	C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O
827	9.805324	9.805324	0.115741	-1.141574	0.463812	117.104	110.048	117.042593	46	0.320418	-0.480076	0.480076	0.320418	1.875	2.375	2.5	16.367631	10.238529	2.079036	-1.959639	1.802255	-2.295618	5.759778	-0.138909	1.670925	3.463891	101.456545	6.568914	4.202868	4.202868	3.680739	2.101938	2.101938	1.3471	1.3471	0.667356	0.667356	0.204485	0.204485	-0.9	45.114987	7.1	3.147411	2.303977	46.291246	15.634732	12.328001	0	0	0	5.969305	4.794537	0	0	0	0	0	6.420822	0	14.695602	12.255466	0	0	5.733667	12.462662	0	0	0	5.733667	0	0	0	23.403834	9.589074	0	6.420822	0	0	0	80.39	12.011146	9.589074	0	6.420822	6.286161	0	0	0	0	0	10.840195	0	0	19.381713	8.029213	4.896204	-1.141574	-1.034722	0.369167	0	0	0.5	8	3	4	0	0	0	0	0	0	3	2	4	3	0	0	0	0	-1.0127	26.2922	1	0	0	0	0	0	0	0	1	1	2	1	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	0	0	0	0	0	C(C=O)C(C(=O)O)N
828	10.390084	10.390084	0.458148	-1.274317	0.225216	173.128	166.072	173.043656	66	0.413194	-0.47999	0.47999	0.413194	1.75	2.333333	2.75	16.534995	10.340294	2.137948	-2.029599	1.811069	-2.354436	6.201403	-0.144488	2.002461	3.754635	232.847832	9.560478	6.005543	6.005543	5.574586	2.901785	2.901785	1.81934	1.81934	0.885492	0.885492	0.327609	0.327609	-1.72	332.408555	10.28	5.000235	4.152473	67.352	21.108187	12.648723	0	0	0	18.153211	4.794537	4.794537	4.789866	0	0	0	0	0	24.222331	18.153211	0	0	5.733667	6.041841	6.606882	5.531129	0	5.733667	0	0	0	40.698328	14.325937	0	0	0	0	5.531129	126.02	24.587333	9.589074	0	0	6.214601	0	0	0	0	9.526729	16.371324	4.251435	0	22.831065	8.225461	12.809296	-2.224132	-1.262923	0.494614	-0.458148	0	0.4	12	3	7	0	0	0	0	0	0	4	2	7	4	0	0	0	0	-1.7579	36.2536	1	0	0	0	0	0	0	0	1	1	2	1	0	0	2	0	1	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	0	0	C(C(C(=O)O)N)OC(=O)C=[N+]=[N-]
829	10.090767	10.090767	0.395648	-1.24654	0.394382	174.136	166.072	174.050932	66	0.429108	-0.47999	0.47999	0.429108	1.75	2.333333	2.75	16.593515	10.342276	2.128977	-2.044595	1.92653	-2.342495	5.726925	-0.139445	2.002461	3.775688	231.338057	9.560478	6.044509	6.044509	5.574586	2.921268	2.921268	1.838542	1.838542	0.896147	0.896147	0.333106	0.333106	-1.81	332.408555	10.19	4.922924	4.077494	67.673093	20.683585	12.648723	4.975972	5.392851	0	18.114485	4.794537	0	0	0	0	0	0	0	19.744455	5.969305	5.392851	0	5.733667	6.041841	6.606882	17.121153	0	5.733667	0	0	0	28.831083	9.5314	5.392851	0	12.14518	0	4.975972	120.93	24.563253	4.794537	0	0	6.199955	0	0	0	0	9.712835	21.339574	4.362546	0	12.523889	24.734487	5.004945	-1.946354	-1.222923	0.605725	-0.395648	0	0.4	12	4	7	0	0	0	0	0	0	5	3	7	4	0	0	0	0	-0.37512	37.359	1	1	1	0	0	0	0	0	1	1	1	0	0	0	2	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(=O)O)N)OC(=C[N+]#N)O
830	10.515764	10.515764	0.791227	-4.906315	0.408887	213.082	205.018	213.003838	76	0.52649	-0.480075	0.52649	0.480075	1.461538	1.923077	2.230769	31.204462	10.218936	2.239111	-2.064271	2.35693	-2.324048	7.464424	-0.143922	1.812353	4.031557	257.218157	10.646264	6.283655	7.178082	5.721033	2.984938	4.515234	2.102727	3.266455	0.924512	1.365982	0.436772	0.776578	-0.95	317.161749	12.05	4.332557	6.232831	72.542869	15.363942	6.041841	0	0	0	19.761308	19.375898	4.565048	0	0	0	0	0	6.420822	33.57122	19.761308	0	0	5.733667	12.462662	0	0	0	5.733667	0	0	7.822697	32.873802	18.67787	0	6.420822	0	0	0	147.15	32.22397	14.154123	0	0	0	0	0	0	0	4.523747	20.627018	13.599073	0	36.828046	8.202375	4.882914	-2.813986	-1.528657	-0.791227	0	-4.906315	0.5	13	5	8	0	0	0	0	0	0	5	4	9	4	0	0	0	0	-1.5757	38.3643	1	0	0	0	0	0	0	0	1	1	2	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	1	1	0	0	0	0	0	0	C(C(C(=O)O)N)C(=O)OP(=O)(O)O
831	10.190309	10.190309	0.328981	-1.033264	0.394159	175.188	162.084	175.095691	70	0.319969	-0.480086	0.480086	0.319969	1.5	2.083333	2.5	16.367574	10.155482	2.09265	-2.048479	1.919669	-2.332544	5.727363	-0.1382	1.966328	3.311835	171.421246	9.560478	6.617081	6.617081	5.536581	3.55434	3.55434	2.377987	2.377987	1.308333	1.308333	0.657039	0.657039	-1.3	312.646102	10.7	5.363379	5.48223	69.910883	21.890651	6.041841	0	0	0	12.00042	4.794537	4.794537	0	0	0	12.841643	6.544756	0	14.695602	12.00042	0	5.316789	11.467335	18.883484	6.544756	0	0	16.784124	4.794537	0	0	29.693544	4.794537	0	12.841643	0	0	0	118.44	18.042261	9.589074	0	0	19.3864	0	0	0	0	5.316789	16.573862	0	0	20.331704	10.683634	9.961377	-1.033264	-1.473544	0.839306	0.357454	0	0.666667	12	6	6	0	0	0	0	0	0	3	4	6	5	0	0	0	0	-1.1532	42.4313	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	1	2	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	1	0	0	1	1	C(CC(C(=O)O)N)CNC(=O)N
832	10.28251	10.28251	0.265548	-1.055525	0.403938	222.266	208.154	222.067428	82	0.320832	-0.480086	0.480086	0.320832	1.142857	1.642857	2.071429	32.166491	10.242174	2.130739	-2.072079	2.051224	-2.332089	7.988619	-0.138823	2.105692	3.468179	189.866476	11.137828	7.549893	8.36639	6.447265	3.993326	5.148026	2.753052	3.902881	1.504997	2.624194	0.615364	1.599142	-0.79	819.113997	13.21	6.632366	5.787206	85.643307	21.68039	12.083682	0	0	0	11.938611	9.589074	0	11.761885	0	0	12.173675	5.752854	0	19.802129	23.700496	0	0	11.467335	18.504503	11.505707	0	0	11.467335	0	0	11.761885	45.741054	9.589074	0	6.420822	0	0	0	126.64	24.022292	9.589074	0	5.752854	12.173675	0	11.761885	0	0	0	21.68039	0	1.28625	20.560946	16.847274	10.457933	-1.343511	-1.787403	0.311844	0	0	0.714286	14	6	6	0	0	0	0	0	0	5	4	7	7	0	0	0	0	-1.0665	53.1644	2	0	0	0	0	0	0	0	2	2	2	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	1	1	0	C(CSCC(C(=O)O)N)C(C(=O)O)N
833	10.749583	10.749583	0.73912	-1.532407	0.351454	174.108	168.06	174.016438	66	0.383376	-0.444814	0.444814	0.383376	1.416667	2	2.333333	16.570432	10.108658	2.451931	-2.103659	2.099531	-2.351029	6.65262	-0.151579	2.31518	2.776074	244.422865	9.300965	5.889228	5.889228	5.574586	3.156882	3.156882	2.269206	2.269206	1.438134	1.438134	0.801168	0.801168	-1.27	518.600378	8.823197	2.99698	1.213877	66.744709	14.949918	6.103966	6.103966	0	5.783245	11.75255	9.589074	4.794537	0	0	0	0	0	6.606882	29.333529	17.535795	0	0	0	12.207933	6.606882	0	0	0	0	0	0	46.563665	19.120475	0	0	0	0	0	100.9	36.35061	14.383612	0	0	0	0	0	0	0	4.736863	10.213055	4.190509	0	31.698594	17.244045	0	-3.674491	0	-3.05287	-0.73912	0	0.5	12	2	6	0	1	1	0	0	0	6	2	6	2	0	1	1	1	-2.5968	32.9866	0	2	2	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	1	1	0	0	0	0	2	2	1	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C1C(=O)C(=O)C(=O)O1)O)O
834	10.418624	10.418624	0.114259	-1.099477	0.512507	197.19	186.102	197.068808	76	0.320316	-0.50426	0.50426	0.320316	1.357143	2	2.5	16.367726	10.064057	2.122779	-2.064818	2.246489	-2.316547	5.731199	-0.138	2.109223	2.777268	350.665233	10.715178	7.343747	7.343747	6.502908	3.996789	3.996789	2.971922	2.971922	1.812638	1.812638	1.037227	1.037227	-1.75	1,115.779106	10.331633	3.972117	2.366714	80.410344	21.05325	6.041841	11.499024	0	0	5.969305	4.794537	0	0	0	6.066367	24.117007	0	0	20.114119	5.969305	0	0	5.733667	12.462662	0	23.762553	11.499024	5.733667	0	11.499024	0	27.330728	11.215359	0	5.563451	18.199101	0	0	103.78	12.011146	4.794537	0	17.919845	5.563451	0	18.199101	0	0	0	21.05325	0	0	10.418624	26.633115	5.85796	-1.615463	3.091505	0.114259	0	0	0.222222	14	5	5	0	0	0	1	0	1	4	4	5	3	0	0	0	1	0.0522	49.0868	1	0	0	0	0	0	0	2	1	1	1	0	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	0	2	2	0	0	0	0	0	0	0	0	C1=CC(=C(C=C1CC(C(=O)O)N)O)O
835	11.00308	11.00308	0.001435	-1.02065	0.542848	193.158	186.102	193.037508	72	0.329714	-0.479475	0.479475	0.329714	1.5	2.214286	2.857143	16.368006	9.977685	2.309434	-2.100372	2.237948	-2.306114	6.429707	-0.137375	2.483189	2.331148	405.035017	10.292529	7.111116	7.111116	6.575387	4.069795	4.069795	3.174368	3.174368	2.192123	2.192123	1.486079	1.486079	-1.91	1,872.324705	8.677809	2.797396	1.224816	79.096582	10.423316	6.041841	0	11.56649	0	5.969305	9.589074	4.794537	0	0	0	11.649125	18.193881	0	19.490139	17.535795	0	5.316789	0	12.462662	0	23.422184	0	5.316789	0	0	0	28.684163	14.383612	0	6.420822	23.422184	0	0	83.47	23.577636	14.383612	0	6.420822	11.270144	6.07602	6.07602	0	0	5.316789	5.106527	0	0	32.579587	11.327102	1.059259	-2.086828	-0.82412	2.611667	0	0	0.222222	14	2	5	1	1	2	0	0	0	4	2	5	1	0	0	0	2	-0.605	45.3565	1	0	0	0	0	0	0	0	1	1	3	2	0	0	0	1	0	0	0	0	0	2	0	0	0	0	1	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	C1C2=CC(NC2=CC(=O)C1=O)C(=O)O
836	9.480602	9.480602	0.180178	-0.669907	0.510157	183.207	170.103	183.089543	72	0.157261	-0.50426	0.50426	0.157261	1.307692	2	2.538462	16.303583	10.095203	2.078539	-2.100482	2.26852	-2.159561	5.407156	0.177011	2.099372	2.835168	288.188345	9.844935	7.358149	7.358149	6.147066	3.993923	3.993923	2.821627	2.821627	1.781717	1.781717	1.058931	1.058931	-1.26	795.661871	9.825179	4.112565	2.336081	76.458793	20.636371	0	11.499024	0	0	0	0	0	0	0	6.066367	24.743858	6.544756	6.103966	15.319582	0	0	5.316789	0	6.103966	13.592428	23.762553	11.499024	5.316789	0	11.499024	0	28.912011	0	0	11.667418	18.199101	0	0	72.72	6.103966	5.106527	0	11.499024	12.108208	0	12.132734	13.114039	0	5.316789	10.213055	0	0	0	30.43031	0.57375	-0.395314	4.261852	-0.669907	0.40696	1.725684	0.333333	13	4	4	0	0	0	1	0	1	4	4	4	3	0	0	0	1	0.3506	48.6581	0	1	1	0	0	0	0	2	0	0	0	0	0	0	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	2	2	0	0	0	0	0	0	0	0	CNCC(C1=CC(=C(C=C1)O)O)O
837	10.028325	10.028325	0.481481	-1.707315	0.389023	163.129	154.057	163.048072	64	0.332097	-0.480085	0.480085	0.332097	1.272727	1.727273	2	16.400565	10.12432	2.208351	-2.074391	1.952781	-2.362082	5.762057	-0.147978	1.866518	3.844227	150.255712	9.016508	5.597295	5.597295	4.947265	2.840841	2.840841	2.034468	2.034468	1.079452	1.079452	0.442164	0.442164	-1.14	169.853181	9.86	3.891432	3.535268	62.244656	21.05325	6.041841	6.103966	0	0	11.938611	4.794537	4.794537	0	0	0	0	6.420822	0	24.908657	11.938611	0	0	5.733667	18.566629	0	0	0	5.733667	0	0	0	39.404	9.589074	0	6.420822	0	0	0	120.85	30.505239	9.589074	0	0	0	0	0	0	0	0	21.05325	0	0	19.987205	24.900665	4.932315	-2.799074	-1.332315	-2.188796	0	0	0.6	11	5	6	0	0	0	0	0	0	4	4	6	4	0	0	0	0	-1.7661	33.8708	2	1	1	0	0	0	0	0	2	2	2	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	C(C(C(=O)O)N)C(C(=O)O)O
838	9.088287	9.088287	0.663519	-1.429444	0.326216	164.157	152.061	164.068473	66	0.183435	-0.387606	0.387606	0.183435	0.909091	1.454545	2	16.634963	10.002521	2.401234	-2.360841	2.181807	-2.559496	4.855886	-0.277151	1.971898	2.625358	124.934332	8.593858	6.083854	6.083854	5.036581	3.414884	3.414884	2.703542	2.703542	1.827002	1.827002	1.029291	1.029291	-0.2	256.346785	8.892593	3.040026	1.520845	63.848611	25.162973	18.311899	6.290027	0	0	0	0	0	0	0	0	6.923737	0	6.103966	25.162973	0	0	0	0	37.629629	0	0	0	0	0	0	0	51.132002	4.736863	0	6.923737	0	0	0	90.15	30.705892	0	0	0	0	0	6.923737	0	0	4.736863	20.42611	4.67662	0	0	35.977685	0	0	0	-5.990602	1.502963	0	1	11	4	5	0	1	1	0	0	0	5	4	5	0	0	1	1	1	-2.1938	34.5742	0	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1C(C(C(C(O1)O)O)O)O
839	10.486574	10.486574	0.842315	-1.708333	0.37273	164.157	152.061	164.068473	66	0.188768	-0.390603	0.390603	0.188768	1.363636	1.818182	2.090909	16.366557	10.064339	2.261402	-2.172588	1.995021	-2.415768	5.838994	-0.139996	1.996624	4.010664	132.934332	9.016508	6.13626	6.13626	5.002106	3.181194	3.181194	2.30046	2.30046	1.303469	1.303469	0.547803	0.547803	-0.49	197.665779	10.51	4.400733	2.938662	63.902419	20.42611	18.814815	5.783245	0	0	0	4.794537	0	0	0	0	6.923737	0	6.103966	25.220647	5.783245	0	0	0	25.235636	6.606882	0	0	0	0	0	0	51.128136	4.794537	0	6.923737	0	0	0	97.99	30.702026	4.794537	0	0	0	0	6.923737	0	0	0	20.42611	0	0	10.486574	34.627049	0	-0.904259	0	-4.435046	0.392349	0	0.833333	11	4	5	0	0	0	0	0	0	5	4	5	4	0	0	0	0	-2.3496	35.7872	0	4	4	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	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C(C(C(=O)CO)O)O)O
840	11.186967	11.186967	0.035657	-1.197426	0.356169	250.276	236.164	250.062343	92	0.326557	-0.480086	0.480086	0.326557	1.25	1.8125	2.1875	32.116867	10.138598	2.190296	-2.119072	1.965056	-2.424421	7.798537	-0.141439	2.211429	3.988136	283.602235	12.715178	8.419757	9.314184	7.379117	4.495223	5.127678	3.124317	3.489466	1.81549	2.180638	0.862044	1.109516	-1.28	2,067.686371	14.72	7.069699	5.564356	97.411699	21.263511	12.083682	0	5.90718	0	11.938611	9.589074	4.794537	12.628789	0	0	6.420822	12.173675	0	24.596666	30.474579	0	5.316789	5.733667	24.925325	5.752854	0	0	11.050456	0	0	12.628789	45.89538	14.383612	0	12.841643	0	0	0	129.72	29.929472	14.383612	0	18.594497	0	0	0	0	0	17.945578	15.946722	0	3.756625	32.052304	19.250538	5.176937	-2.979349	-2.192671	-0.175494	0	0	0.625	16	5	7	0	0	0	0	0	0	5	5	8	7	0	0	0	0	-1.3223	58.2647	2	0	0	0	0	0	0	0	2	2	3	1	0	0	0	1	1	0	0	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	C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N
841	10.622792	10.622792	0.241898	-4.84328	0.428492	227.109	217.029	227.019488	82	0.526489	-0.480086	0.526489	0.480086	1.428571	1.928571	2.285714	31.204462	10.159768	2.213495	-2.063386	2.357889	-2.301697	7.46441	-0.138984	1.960541	3.867762	271.25372	11.353371	6.990762	7.885189	6.221033	3.484938	5.015234	2.437278	3.601006	1.197398	1.638868	0.575107	0.931665	-0.95	564.63582	13.05	5.061309	6.553501	78.907812	15.363942	6.041841	0	0	0	19.761308	19.375898	4.565048	0	0	0	6.420822	6.420822	0	33.57122	19.761308	0	0	5.733667	18.883484	0	0	0	5.733667	0	0	7.822697	32.873802	18.67787	0	12.841643	0	0	0	147.15	32.22397	14.154123	0	6.420822	0	0	0	0	0	4.523747	20.627018	13.771122	0	37.155096	8.296791	5.02716	-2.482395	-1.250629	-0.701644	0	-4.84328	0.6	14	5	8	0	0	0	0	0	0	5	4	9	5	0	0	0	0	-1.1856	42.9813	1	0	0	0	0	0	0	0	1	1	2	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	1	1	0	0	0	0	0	0	C(CC(=O)OP(=O)(O)O)C(C(=O)O)N
842	9.964213	9.964213	0.215741	-1.058472	0.497955	131.131	122.059	131.058243	52	0.319981	-0.480086	0.480086	0.319981	1.777778	2.333333	2.666667	16.367567	10.171113	2.084664	-1.996139	1.895441	-2.2928	5.729745	-0.138194	1.822759	3.3723	112.770735	7.276021	4.909975	4.909975	4.180739	2.601938	2.601938	1.688748	1.688748	0.912719	0.912719	0.371075	0.371075	-0.9	80.2014	8.1	4.026688	3.66338	52.656188	15.634732	12.328001	0	0	0	5.969305	4.794537	0	0	0	0	6.420822	6.420822	0	14.695602	12.255466	0	0	5.733667	18.883484	0	0	0	5.733667	0	0	0	23.403834	9.589074	0	12.841643	0	0	0	80.39	12.011146	9.589074	0	12.841643	6.286161	0	0	0	0	0	10.840195	0	0	19.64763	8.167694	5.04412	-1.058472	-0.893333	1.092361	0	0	0.6	9	3	4	0	0	0	0	0	0	3	2	4	4	0	0	0	0	-0.6226	30.9092	1	0	0	0	0	0	0	0	1	1	2	1	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	0	0	0	0	0	C(CC(C(=O)O)N)C=O
843	10.334642	10.334642	0.191173	-4.415419	0.491825	221.153	209.057	221.056542	80	0.469132	-0.348448	0.469132	0.348448	1.714286	2.428571	2.928571	31.204461	10.179738	2.158817	-2.106028	2.35055	-2.278195	7.458289	0.185299	2.519046	2.297933	308.886335	10.604448	7.328966	8.223393	6.472145	3.900955	5.431252	2.827393	4.066746	1.493741	1.979162	0.930545	1.316212	-0.72	1,337.613417	11.355301	4.675889	4.497659	80.546552	20.504469	0	0	0	0	7.822697	4.523747	9.549027	0	0	0	0	24.353434	12.934202	18.875619	7.822697	0	9.967957	5.733667	12.462662	6.606882	18.218092	0	5.733667	0	0	7.822697	32.403503	15.509617	0	5.693928	12.524164	0	0	121.46	13.864538	4.565048	0	6.606882	6.420822	5.693928	6.32732	6.196844	0	14.491704	15.520491	14.581894	0	23.414698	0	6.353946	0	-0.469375	3.530984	-0.191173	-4.415419	0.5	14	5	7	0	0	0	0	1	1	4	4	8	5	0	0	0	1	-0.6112	48.2632	0	0	0	0	0	2	1	0	0	0	0	0	0	0	1	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C1=C(NC=N1)CC(COP(=O)(O)O)N
844	11.557037	11.557037	0.246481	-1.196433	0.485505	208.217	196.121	208.084792	80	0.320444	-0.480076	0.480076	0.320444	1.333333	1.933333	2.466667	16.367674	10.027194	2.17969	-2.065576	2.129313	-2.322213	6.021067	-0.137987	2.175045	2.781702	390.00882	11.422285	8.012269	8.012269	7.019745	4.381691	4.381691	3.159282	3.159282	1.983704	1.983704	1.147945	1.147945	-1.88	1,927.089849	11.19622	4.564527	2.78276	86.688231	16.573862	6.041841	5.783245	0	0	5.969305	9.589074	0	0	0	12.132734	12.132734	17.671659	0	14.695602	17.439937	0	0	5.733667	12.462662	5.733667	29.82892	0	11.467335	5.687386	0	0	22.900918	4.794537	0	16.77881	24.265468	0	0	106.41	12.011146	9.589074	0	12.204067	11.250838	0	0	24.265468	0	0	16.573862	0	0	21.99958	8.538617	11.455329	-1.554766	5.307721	-0.246481	0	0	0.2	15	5	5	0	0	0	1	0	1	4	3	5	4	0	0	0	1	0.2535	55.4131	1	0	0	1	0	0	0	0	1	1	2	1	0	0	0	0	2	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	1	1	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)N
845	10.433417	10.433417	0.276235	-1.03662	0.569286	165.214	154.126	165.045964	60	0.320001	-0.480086	0.480086	0.320001	1.8	2.3	2.6	32.197088	10.242417	2.101443	-2.019721	1.891579	-2.308709	7.837364	-0.13805	1.820357	3.49073	147.82849	8.146264	5.740873	6.557369	4.536581	2.821578	4.548758	2.010723	3.565357	1.03351	1.844127	0.416406	1.002267	-0.42	111.041752	9.58	4.404072	4.458065	61.86892	10.840195	6.041841	0	0	0	5.969305	9.003436	0	0	0	0	6.420822	22.808192	0	14.109963	16.768874	0	0	5.733667	12.462662	12.008623	0	0	5.733667	0	0	0	33.335195	15.594106	0	6.420822	0	0	0	80.39	22.810715	9.003436	0	6.420822	5.752854	0	6.255769	0	0	0	10.840195	10.433417	0	10.087859	8.270931	5.130787	-0.681991	-0.871389	1.798626	0	-0.946019	0.8	10	3	4	0	0	0	0	0	0	3	2	5	4	0	0	0	0	-0.8331	39.1616	1	0	0	0	0	0	0	0	1	1	1	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	CS(=O)CCC(C(=O)O)N
846	10.143727	10.143727	0.346759	-1.502315	0.501522	148.158	136.062	148.073559	60	0.332675	-0.479311	0.479311	0.332675	1.6	2	2.1	16.401242	9.876458	2.319931	-2.237781	2.18572	-2.384031	5.724581	-0.154404	1.860816	4.172476	129.709506	8.361807	6.034346	6.034346	4.414719	2.933061	2.933061	2.887469	2.887469	1.381653	1.381653	0.420729	0.420729	-0.61	102.344884	9.39	2.984752	1.965638	59.108185	15.319582	0	6.103966	0	0	5.969305	0	4.794537	0	0	13.847474	0	5.41499	6.606882	20.114119	5.969305	0	0	5.41499	19.951441	6.606882	0	0	0	0	0	0	33.999736	4.794537	5.41499	13.847474	0	0	0	77.76	17.488262	4.794537	0	6.606882	0	0	13.847474	0	0	0	15.319582	0	0	10.143727	25.772292	-0.966435	-1.306435	0	-1.502315	2.609167	0	0.833333	10	3	4	0	0	0	0	0	0	3	3	4	3	0	0	0	0	-0.5496	34.5094	1	2	2	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	0	0	CC(C)(CO)C(C(=O)O)O
847	10.291852	10.291852	0.278935	-0.713241	0.531882	129.159	118.071	129.078979	52	0.320191	-0.480081	0.480081	0.320191	1.555556	2.333333	2.666667	16.367913	10.059247	2.178729	-2.181364	2.05411	-2.395974	5.729508	-0.139552	1.900373	2.312192	107.625488	6.690234	5.261239	5.261239	4.30453	3.266883	3.266883	2.34073	2.34073	1.608409	1.608409	1.062602	1.062602	-0.57	129.225339	6.548624	2.823853	1.676857	54.063748	10.423316	6.041841	0	0	0	5.969305	4.794537	0	0	0	6.420822	19.3864	0	0	9.901065	5.969305	0	5.316789	0	25.304306	6.544756	0	0	5.316789	0	0	0	23.66243	4.794537	0	19.262465	0	0	0	49.33	5.969305	4.794537	0	6.041841	0	25.807221	0	0	0	5.316789	5.106527	0	0	10.291852	11.394722	0	-0.713241	-0.278935	2.9475	0.858102	0	0.833333	9	2	3	0	1	1	0	0	0	2	2	3	1	0	1	1	1	0.2131	33.2775	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	0	0	1	0	0	0	0	0	C1CCNC(C1)C(=O)O
848	10.56813	10.56813	0.905571	-4.742887	0.31166	230.109	219.021	230.019154	84	0.469171	-0.388476	0.469171	0.388476	1.357143	1.857143	2.214286	31.204461	10.129874	2.259505	-2.153064	2.352482	-2.379666	7.458291	-0.136699	2.099672	4.022783	233.886138	11.353371	6.976941	7.871368	6.275874	3.474383	5.00468	2.422955	3.662308	1.263655	1.749075	0.572717	0.919641	-0.34	673.994828	13.66	5.51886	5.402931	78.994866	25.106405	18.814815	5.783245	0	0	7.822697	9.318284	4.565048	0	0	0	0	0	6.606882	38.989738	13.605942	0	0	0	12.207933	13.213764	0	0	0	0	0	7.822697	56.311347	13.883333	0	0	0	0	0	144.52	39.027639	9.359585	0	0	0	0	0	0	0	4.523747	25.106405	13.972579	0	26.980024	26.08997	0	-1.063137	0	-3.714051	-1.883609	-4.742887	0.8	14	5	8	0	0	0	0	0	0	6	5	9	6	0	0	0	0	-2.6211	42.1025	0	3	3	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	1	1	0	0	0	0	0	1	1	0	0	0	0	0	0	C(C(C(C(=O)CO)O)O)OP(=O)(O)O
849	9.795324	9.795324	0.43287	-0.943866	0.504411	168.054	160.998	168.9642	42	null	null	null	null	2	2.428571	2.428571	null	null	null	null	null	null	null	null	1.645711	3.343417	75.335159	5.861807	3.664483	5.541059	3.180739	1.774215	3.101155	1.127305	1.893414	0.513894	1.339262	0.078093	0.405781	-0.050519	27.977093	6.949481	3.017822	2.621808	49.699957	0	0	0	0	0	48.977848	0	0	0	0	0	0	0	0	9.901065	21.982034	0	0	5.733667	11.361083	0	0	0	5.733667	0	0	0	33.130402	4.794537	0	0	0	5.319242	0	63.32	12.011146	4.794537	0	0	5.319242	0	0	0	0	16.012728	10.840195	0	2.126435	9.795324	8.479861	5.000579	-0.943866	-0.708333	0	0	0	0.666667	7	3	3	0	0	0	0	0	0	2	2	4	2	0	0	0	0	-1.2826	27.5672	1	0	0	0	0	0	0	0	1	1	1	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	C(C(C(=O)O)N)[SeH]
850	10.101852	10.101852	1.043981	-1.321759	0.480827	147.13	138.058	147.053158	58	0.320861	-0.480979	0.480979	0.320861	1.3	1.7	1.8	16.375439	10.042079	2.249049	-2.089391	1.989837	-2.397863	5.81534	-0.148706	1.840619	4.069512	137.726941	8.309401	5.442975	5.442975	4.464102	2.676829	2.676829	1.990934	1.990934	1.213357	1.213357	0.367471	0.367471	-1.1	106.755911	8.9	3.165718	2.021623	57.450422	15.946722	6.041841	0	0	0	11.938611	9.589074	0	0	0	0	6.923737	0	5.917906	19.802129	11.938611	0	0	11.651574	12.965578	0	0	0	5.733667	0	0	0	28.193506	9.589074	5.917906	6.923737	0	0	0	100.62	23.898357	9.589074	0	0	0	0	6.923737	0	0	0	15.946722	0	0	20.158704	16.470926	4.980556	-3.539537	-1.321759	0	1.251111	0	0.6	10	4	5	0	0	0	0	0	0	3	3	5	3	0	0	0	0	-0.881	32.411	2	0	0	0	0	0	0	0	2	2	2	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	CC(C(C(=O)O)N)C(=O)O
851	10.897629	10.897629	0.24162	-1.019827	0.388157	776.872	765.784	776.6867	128	0.320316	-0.505725	0.505725	0.320316	1.041667	1.541667	2	126.915758	10.069682	2.163038	-2.140009	2.364249	-2.317926	14.116158	-0.137999	2.478853	2.302632	751.028899	18.016143	11.89399	20.523983	11.184448	6.508726	10.823723	4.875033	9.523795	3.041203	6.288413	1.888014	5.716284	0.39	143,674.311049	20.69888	8.854709	5.198827	192.834102	20.683585	17.540864	5.749512	0	0	5.969305	4.794537	0	0	0	0	126.613224	0	14.280729	19.744455	96.332788	0	0	5.733667	12.462662	0	44.109649	17.248535	10.47053	0	17.248535	90.363483	22.224201	11.215359	14.280729	5.563451	24.265468	0	0	92.78	12.011146	9.901065	0	12.170333	18.639388	12.703816	0	12.132734	12.132734	90.363483	15.577058	9.135818	8.415213	10.897629	18.76823	6.444759	0.549159	6.341986	0.260539	0	0	0.133333	24	4	5	0	0	0	2	0	2	4	3	9	5	0	0	0	2	4.5573	124.806	1	0	0	0	0	0	0	1	1	1	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	2	0	0	0	0	1	0	0	4	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
852	9.763927	9.763927	0.086852	-1.636898	0.325838	150.13	140.05	150.052823	60	0.150755	-0.393579	0.393579	0.150755	1.3	1.8	2.1	16.376443	10.116712	2.223345	-2.158965	1.957924	-2.396749	5.561651	-0.127415	1.997119	3.795854	104.211433	8.146264	5.213611	5.213611	4.629428	2.734775	2.734775	1.86719	1.86719	1.07062	1.07062	0.416102	0.416102	-0.49	139.798352	9.51	4.345142	2.402433	57.537477	25.220647	18.311899	6.286161	0	0	0	0	0	0	0	0	0	0	6.606882	25.220647	6.286161	0	0	0	18.311899	6.606882	0	0	0	0	0	0	51.631051	4.794537	0	0	0	0	0	97.99	24.918781	4.794537	0	6.286161	0	0	0	0	0	0	20.42611	0	0	9.763927	34.055379	0	0	0	-4.63088	-0.688426	0	0.8	10	4	5	0	0	0	0	0	0	5	4	5	4	0	0	0	0	-2.7397	31.1702	0	4	4	0	0	0	0	0	0	0	1	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	0	0	0	C(C(C(C(C=O)O)O)O)O
853	9.25463	9.25463	0.472222	-0.796296	0.42822	74.079	68.031	74.036779	30	0.147678	-0.385934	0.385934	0.147678	2	2.2	2.2	16.276076	10.481957	1.80954	-1.792883	1.619184	-1.97326	5.539121	-0.113572	1.378783	2.825749	31.874303	4.284457	3.010162	3.010162	2.270056	1.404585	1.404585	0.876686	0.876686	0.196941	0.196941	0	0	-0.37	9.651484	4.63	1.905482	3.63	30.424891	9.901065	12.390127	0	0	0	0	0	0	0	0	0	6.923737	0	0	9.901065	6.286161	0	0	0	13.027704	0	0	0	0	0	0	0	17.496654	4.794537	0	6.923737	0	0	0	37.3	6.103966	4.794537	0	0	6.286161	0	6.923737	0	0	0	5.106527	0	0	9.25463	7.993056	0	0	0	-0.324074	1.409722	0	0.666667	5	1	2	0	0	0	0	0	0	2	1	2	1	0	0	0	0	-0.4339	17.7448	0	1	1	0	0	0	0	0	0	0	1	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	0	0	0	CC(C=O)O
854	10.809033	10.809033	0.046465	-0.129921	0.446775	426.729	376.329	426.386166	176	0.059398	-0.392562	0.392562	0.059398	0.967742	1.677419	2.354839	16.268362	9.430276	2.627021	-2.618164	2.720206	-2.54617	5.38354	-0.096193	2.963965	1.647726	767.281183	22.819626	21.905033	21.905033	14.376517	13.421267	13.421267	13.572525	13.572525	11.65593	11.65593	9.465086	9.465086	-0.56	5,955,498.309192	23.593247	7.747303	3.342185	192.714275	5.106527	0	0	0	0	0	0	0	0	0	64.337757	117.469371	0	6.103966	5.106527	0	0	0	39.41368	125.70208	0	22.795334	0	0	0	0	0	11.210494	0	39.41368	119.598114	22.795334	0	0	20.23	0	5.106527	0	11.518957	22.162877	18.256634	63.360499	0	11.146209	61.465918	0	0	0	0	10.809033	6.409065	2.322382	0	15.162476	19.630377	0	0.866667	31	1	1	4	0	4	0	0	0	1	1	1	4	2	0	2	4	8.4791	132.8798	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	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	CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
855	10.109769	10.109769	0.3575	-0.913241	0.583947	131.175	118.071	131.094629	54	0.319978	-0.480086	0.480086	0.319978	1.666667	2.111111	2.222222	16.367545	10.053224	2.113727	-2.069447	2.010839	-2.307587	5.724698	-0.138417	1.634374	3.501688	101.230983	7.439158	5.794619	5.794619	4.036581	3.020937	3.020937	2.57428	2.57428	1.042536	1.042536	0.608685	0.608685	-0.57	60.471844	8.43	3.454517	3.968358	54.859608	10.840195	6.041841	0	0	0	5.969305	4.794537	0	0	0	13.847474	12.338728	0	0	9.901065	5.969305	0	0	11.651574	26.310137	0	0	0	5.733667	0	0	0	17.117674	4.794537	5.917906	20.268296	0	0	0	63.32	12.011146	4.794537	0	0	12.338728	0	0	0	13.847474	0	10.840195	0	0	10.109769	8.30588	5.21787	-0.555741	-0.689815	0.550926	3.894444	0	0.833333	9	3	3	0	0	0	0	0	0	2	2	3	3	0	0	0	0	0.4444	35.0662	1	0	0	0	0	0	0	0	1	1	1	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	CC(C)CC(C(=O)O)N
856	10.188934	10.188934	0.262779	0.262779	0.309548	244.334	224.174	244.14633	96	0.119492	-0.36515	0.36515	0.119492	1.333333	2.277778	3.166667	16.595186	10.117495	2.34625	-1.919647	2.276756	-1.903833	5.48511	-0.107471	3.142164	1.705817	387.901141	12.631546	10.625533	10.625533	8.898178	6.679252	6.679252	4.676802	4.676802	3.167771	3.167771	2.054364	2.054364	-1.41	26,032.829829	13.031876	7.119531	4.456328	108.718376	9.5314	12.390127	0	0	0	0	0	0	0	0	42.532141	31.256391	6.420822	6.103966	9.5314	6.286161	0	0	0	44.312041	0	48.105245	0	0	0	0	0	18.494093	9.5314	0	32.104108	48.105245	0	0	29.6	0	4.794537	0	6.103966	12.524788	31.969447	5.573105	0	0	42.532141	4.736863	5.51365	0	10.188934	0	1.331625	0	0	21.299125	0	0	0.4375	18	0	2	1	1	2	0	0	0	2	0	2	6	0	1	1	2	3.5118	73.313	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	7	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	1	0	C1C=CCC(=CC=CC2C(O2)CCCC=O)C=C1
857	12.752361	12.752361	0.027448	-1.245552	0.049873	623.813	574.421	623.324037	242	0.319983	-0.48123	0.48123	0.319983	0.906977	1.627907	2.27907	32.166622	10.088197	2.252476	-2.231589	2.215727	-2.494257	7.997174	-0.138963	2.94934	5.378168	980.079539	32.459608	25.281965	26.098462	20.471341	14.687246	15.736001	10.07543	11.286428	6.071363	7.453347	3.587104	4.796549	-3.22	775,499,792.709827	39.78	25.293637	22.979415	258.682139	31.686827	17.866927	0	11.814359	0	11.938611	23.972686	0	0	11.761885	68.373541	45.448667	23.844435	12.648723	39.292268	41.2981	0	10.633577	5.733667	101.493277	12.29761	48.608161	0	16.367245	0	0	11.761885	80.590993	23.972686	0	78.055691	48.608161	0	0	196.12	47.190556	29.079213	0	50.184963	0	12.841643	37.948087	18.22806	18.22806	29.709355	15.946722	0	1.188749	58.412947	33.149991	5.460001	-3.655108	-2.301833	19.995065	3.250188	0	0.580645	43	7	11	0	0	0	0	0	0	8	6	12	25	0	0	0	0	3.2813	169.5252	2	1	1	0	0	0	0	0	2	2	5	3	0	0	0	2	1	0	0	0	0	7	2	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	1	2	0	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)C)NC(=O)CCC(C(=O)O)N
858	10.314882	10.314882	0.319129	-0.67484	0.34841	278.436	248.196	278.22458	114	0.30284	-0.48123	0.48123	0.30284	0.8	1.35	2	16.365132	10.091594	1.951544	-1.975235	2.073494	-1.928405	5.660182	-0.136653	2.42555	3.232913	300.540083	14.891059	12.890631	12.890631	9.770056	7.937881	7.937881	4.994047	4.994047	3.041466	3.041466	1.895297	1.895297	-1.31	22,676.463752	18.69	15.746529	16.69	123.830214	5.106527	0	0	0	0	5.969305	4.794537	0	0	0	62.642323	38.52493	6.420822	0	9.901065	5.969305	0	0	0	71.131953	0	36.456121	0	0	0	0	0	11.075833	4.794537	0	71.131953	36.456121	0	0	37.3	5.969305	4.794537	0	0	6.420822	44.945751	12.841643	0	0	43.379858	5.106527	0	0	10.314882	8.498997	0	-0.67484	0	23.379698	2.14793	0	0.611111	20	1	2	0	0	0	0	0	0	1	1	2	13	0	0	0	0	5.6605	86.8998	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	CCC=CCC=CCC=CCCCCCCCC(=O)O
859	10.866439	10.866439	0.208657	-1.019434	0.42671	650.976	638.88	650.790052	122	0.320316	-0.506845	0.506845	0.320316	1.130435	1.73913	2.26087	126.91474	10.069685	2.157253	-2.134741	2.344423	-2.317924	14.114773	-0.137999	2.4612	2.259938	728.492115	17.1459	11.593376	18.065871	10.773765	6.403077	9.639325	4.752724	8.239296	2.969941	5.436561	1.837941	4.441958	-0.34	98,209.278051	18.990978	8.160013	5.063965	173.572264	20.683585	17.540864	5.749512	0	0	5.969305	4.794537	0	0	0	0	110.08872	0	10.710547	19.744455	73.741917	0	0	5.733667	12.462662	0	46.605834	17.248535	10.47053	0	17.248535	67.772612	22.224201	11.215359	10.710547	5.563451	30.331835	0	0	92.78	12.011146	9.901065	0	12.170333	15.069206	12.703816	0	18.199101	34.723605	45.181741	15.577058	8.339429	6.328568	10.866439	18.46342	6.429337	0.507145	7.829706	0.262623	0	0	0.133333	23	4	5	0	0	0	2	0	2	4	3	8	5	0	0	0	2	3.9527	112.089	1	0	0	0	0	0	0	1	1	1	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	2	0	0	0	0	1	0	0	3	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O
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867	12.629941	12.629941	0.018522	-5.58657	0.037375	853.587	815.283	853.115603	304	0.480708	-0.480883	0.480883	0.480708	1.055556	1.722222	2.37037	32.16658	9.868617	2.500239	-2.295614	2.608949	-2.461776	8.132318	-0.138744	3.603303	1.508584	1,828.080772	40.647689	28.136768	31.636546	24.91094	15.175367	20.682152	11.860302	17.248358	7.060395	11.034668	4.469556	7.955906	-2.97	129,987,117,283.29327	45.419602	18.777971	13.649539	308.10422	55.997336	42.680708	22.808218	11.814359	0	29.437397	37.31649	28.64708	4.310631	0	25.609359	0	30.678179	19.541084	90.385258	75.110659	0	30.152612	5.41499	57.332884	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	133.783201	55.492029	5.41499	32.917019	12.65464	0	11.163878	400.93	102.060376	62.659995	0	42.244929	0	28.983625	13.847474	0	0	34.419891	24.624552	61.815553	0.717709	96.978754	34.016712	4.1884	-2.795284	0	-7.782033	0.131904	-16.438381	0.625	54	11	26	0	1	1	0	2	2	20	10	30	21	0	1	1	3	-1.8606	179.3509	1	2	2	1	0	4	0	0	1	1	4	3	0	0	4	2	1	0	0	0	0	0	2	1	0	0	1	0	0	0	1	0	0	0	1	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)CC(=O)O)O
868	10.858559	10.858559	0.783569	-2.020271	0.102836	666.579	624.243	666.221858	264	0.186733	-0.393567	0.393567	0.186733	0.333333	0.644444	1.022222	16.764016	9.953412	2.54577	-2.485138	2.336211	-2.671205	4.972951	-0.387255	3.031356	1.431491	910.119714	33.32518	23.494161	23.494161	21.283732	14.113058	14.113058	11.141597	11.141597	8.202799	8.202799	5.545615	5.545615	-0.84	4,930,926,231.852399	36.986594	15.584881	7.436338	254.023684	104.649424	97.663462	25.160107	0	0	0	0	0	0	0	0	0	0	26.427528	104.649424	0	0	0	0	122.823569	26.427528	0	0	0	0	0	0	220.742481	33.158041	0	0	0	0	0	347.83	149.251097	71.491384	0	0	0	0	0	0	0	0	33.158041	37.698594	0	0	142.135609	0	0	0	-35.28139	-3.386147	0	1	45	14	21	0	4	4	0	0	0	21	14	21	10	0	4	4	4	-9.7488	133.8862	0	14	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O
869	10.602744	10.602744	0.741218	-1.909054	0.153589	504.438	472.182	504.169035	200	0.186733	-0.393567	0.393567	0.186733	0.441176	0.852941	1.352941	16.750854	9.958299	2.527251	-2.473695	2.315864	-2.66153	4.957128	-0.377323	2.828517	1.716386	635.074655	25.317108	17.742165	17.742165	16.04735	10.596042	10.596042	8.334214	8.334214	6.090886	6.090886	4.057654	4.057654	-0.64	23,576,284.268255	27.939495	11.608105	5.371072	192.230071	79.856116	73.247597	18.87008	0	0	0	0	0	0	0	0	0	0	19.820646	79.856116	0	0	0	0	92.117677	19.820646	0	0	0	0	0	0	168.110124	23.684315	0	0	0	0	0	268.68	111.938323	56.171801	0	0	0	0	0	0	0	0	23.684315	26.402343	0	0	109.063173	0	0	0	-25.144304	-2.321212	0	1	34	11	16	0	3	3	0	0	0	16	11	16	7	0	3	3	3	-7.573	101.2528	0	11	11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
870	9.778872	9.778872	0.467562	-1.739074	0.243258	342.297	320.121	342.116212	136	0.186264	-0.393567	0.393567	0.186264	0.652174	1.217391	1.826087	16.716128	9.983069	2.462771	-2.414465	2.242792	-2.610234	4.907068	-0.325473	2.539989	1.93981	380.018438	17.309037	11.99017	11.99017	10.772963	7.07397	7.07397	5.567485	5.567485	3.960322	3.960322	2.463365	2.463365	-0.44	105,996.299907	18.892352	7.630404	3.805051	130.436458	55.062808	48.831731	12.580053	0	0	0	0	0	0	0	0	0	0	13.213764	55.062808	0	0	0	0	61.411785	13.213764	0	0	0	0	0	0	115.477768	14.210589	0	0	0	0	0	189.53	74.625548	35.745692	0	0	0	0	0	0	0	0	19.317116	15.113127	0	0	76.109435	0	0	0	-15.293671	-1.095558	0	1	23	8	11	0	2	2	0	0	0	11	8	11	4	0	2	2	2	-5.3972	68.6194	0	8	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
871	10.202291	10.202291	0.053148	-0.84884	0.713285	166.176	156.096	166.062994	64	0.30318	-0.507676	0.507676	0.30318	1.333333	2	2.583333	16.365212	10.098517	2.015773	-1.999429	2.162793	-1.967496	5.667753	-0.136469	2.027629	2.628507	280.857066	8.974691	6.52629	6.52629	5.698377	3.685795	3.685795	2.522451	2.522451	1.59982	1.59982	0.963834	0.963834	-1.51	502.852029	8.585329	3.758873	2.268478	70.276219	10.213055	5.749512	0	0	0	5.969305	4.794537	0	0	0	18.199101	18.05064	6.420822	0	15.007592	5.969305	0	0	0	12.841643	0	29.82892	5.749512	0	0	5.749512	0	16.18236	11.215359	0	11.984273	24.265468	0	0	57.53	5.969305	9.901065	0	12.170333	11.984273	0	0	24.265468	0	0	5.106527	0	0	10.202291	17.614524	0.680463	-0.68333	6.755914	0.430139	0	0	0.222222	12	2	3	0	0	0	1	0	1	2	2	3	3	0	0	0	1	1.4094	44.0636	1	0	0	0	0	0	0	1	1	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	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	C1=CC=C(C(=C1)CCC(=O)O)O
872	9.903148	9.903148	0.178241	-1.240833	0.519695	130.099	124.051	130.026609	50	0.331033	-0.478064	0.478064	0.331033	1.333333	1.777778	1.888889	16.371316	10.27954	2.00036	-1.858026	1.89231	-1.991558	5.934809	-0.134574	1.634374	4.169215	167.796808	7.439158	4.788274	4.788274	4.036581	2.182812	2.182812	1.470741	1.470741	0.677322	0.677322	0.246951	0.246951	-1.32	60.471844	7.68	2.860446	3.278802	51.420928	10.213055	0	0	0	0	11.938611	0	9.589074	0	0	0	6.923737	11.649125	0	19.802129	11.938611	0	0	0	6.923737	0	11.649125	0	0	0	0	0	22.151665	9.589074	0	6.923737	11.649125	0	0	74.6	11.938611	9.589074	0	5.573105	6.07602	0	6.923737	0	0	0	10.213055	0	0	19.677593	16.092315	-0.178241	-2.451574	0	0.641204	1.218704	0	0.2	9	2	4	0	0	0	0	0	0	2	2	4	2	0	0	0	0	0.1019	29.0286	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	CC(=CC(=O)O)C(=O)O
873	9.771852	9.771852	1.768611	-2.266204	0.365229	150.086	144.038	150.016438	58	0.335427	-0.47924	0.47924	0.335427	0.9	1.1	1.2	16.434891	10.197112	2.287816	-2.068339	1.92031	-2.388403	5.824982	-0.165274	1.840619	4.069512	133.826806	8.309401	4.760052	4.760052	4.464102	2.282543	2.282543	1.56615	1.56615	0.805104	0.805104	0.270102	0.270102	-1.14	106.755911	8.86	3.136253	1.997375	55.334057	20.42611	0	12.207933	0	0	11.938611	0	9.589074	0	0	0	0	0	0	30.015184	11.938611	0	0	0	12.207933	0	0	0	0	0	0	0	44.572653	9.589074	0	0	0	0	0	115.06	24.146543	9.589074	0	0	0	0	0	0	0	0	20.42611	0	0	19.543704	32.525926	0	-3.537222	0	-4.532407	0	0	0.5	10	4	6	0	0	0	0	0	0	4	4	6	3	0	0	0	0	-2.1226	27.2852	2	2	2	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(C(C(=O)O)O)(C(=O)O)O
874	10.070883	10.070883	0.552083	-0.912917	0.596996	149.215	138.127	149.05105	54	0.319999	-0.480086	0.480086	0.319999	1.888889	2.444444	2.777778	32.166363	10.242435	2.084149	-2.01736	1.972374	-2.298889	7.980973	-0.138049	1.822759	3.265907	96.958785	7.276021	5.332624	6.149121	4.180739	2.654911	4.048758	1.726205	2.711804	0.950177	1.594127	0.368293	0.85793	-0.22	80.2014	8.78	4.639273	4.294139	58.617776	10.840195	6.041841	0	0	0	5.969305	4.794537	0	11.761885	0	0	18.429444	0	0	9.901065	17.73119	0	0	5.733667	12.462662	12.008623	0	0	5.733667	0	0	11.761885	29.126296	4.794537	0	6.420822	0	0	0	63.32	12.011146	4.794537	0	0	6.420822	5.752854	0	11.761885	6.255769	0	10.840195	0	1.604028	10.070883	8.274364	5.189676	-0.099954	-0.682917	2.477252	0	0	0.8	9	3	3	0	0	0	0	0	0	3	2	4	4	0	0	0	0	0.1514	38.6102	1	0	0	0	0	0	0	0	1	1	1	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	1	0	0	CSCCC(C(=O)O)N
875	12.636379	12.636379	0.029051	-5.565614	0.044947	835.616	795.296	835.141424	298	0.480708	-0.385538	0.480708	0.385538	1.09434	1.754717	2.396226	32.166581	9.868617	2.500156	-2.295615	2.608946	-2.461774	8.13672	-0.136582	3.603741	1.526074	1,809.166448	39.940582	28.281306	31.781084	24.427777	15.144082	20.650868	11.985566	17.289071	7.0834	11.202011	4.397112	7.862049	-2.7	85,419,691,153.88959	44.694949	18.289204	13.232066	304.823804	50.890809	36.259886	17.692941	16.929636	0	23.468091	32.521953	28.64708	4.310631	0	32.188295	12.496842	30.678179	19.541084	80.484193	69.141353	0	30.152612	5.41499	57.8358	37.789798	24.80668	0	16.367245	5.817863	0	35.229976	122.707369	50.697492	5.41499	33.419934	24.80668	0	11.163878	363.63	84.554972	57.865458	0	41.607352	11.325958	28.983625	13.847474	6.923737	0	40.998827	19.518025	61.915389	0.978774	86.767524	26.01436	4.618756	-1.173809	0	-6.928159	5.519658	-16.379158	0.6	53	10	24	0	1	1	0	2	2	19	9	28	20	0	1	1	3	-0.7592	181.9121	0	2	2	1	0	4	0	0	0	0	3	3	0	0	4	2	1	0	0	0	0	0	2	1	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	3	3	0	0	0	1	1	0	CC(=C)C(=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
876	3.527778	3.527778	1.694444	1.694444	0.379477	48.11	44.078	48.003371	14	-0.021451	-0.182804	0.182804	0.021451	1.5	1.5	1.5	32.116737	11.961263	0.901122	-1.105376	1.309248	-0.864548	7.789549	2.554451	1	1	2	2	1.447214	2.341641	1	0.447214	1.341641	0	0	0	0	0	0	0.35	2	2.35	1.35	1.207143	19.894318	0	0	0	0	0	0	0	0	12.628789	0	0	6.255769	0	0	0	12.628789	0	0	0	0	6.255769	0	0	0	0	0	12.628789	6.255769	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.255769	0	12.628789	0	0	3.527778	0	0	0	0	0	1.694444	0	0	1	2	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0.546	14.91	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	0	0	0	0	0	0	0	0	0	CS
877	12.472365	12.472365	0.241969	-1.635465	0.063985	748.739	704.387	748.280317	290	0.32571	-0.488794	0.488794	0.32571	0.660377	1.169811	1.641509	16.478399	9.846465	2.344039	-2.202797	2.238292	-2.44096	5.867873	-0.154975	3.565731	1.763135	1,590.201797	39.50106	28.654685	28.654685	25.085534	16.556098	16.556098	12.012546	12.012546	8.032427	8.032427	5.120309	5.120309	-5.98	139,123,393,470.065	43.184863	22.062954	16.276032	302.407805	56.370684	30.200323	0	17.721539	0	29.846526	28.767223	9.589074	0	0	12.132734	55.866661	37.791494	24.643731	73.042948	47.568066	0	15.950366	17.56948	83.022715	6.544756	53.482149	5.749512	26.420896	0	5.749512	0	91.729141	57.928757	11.835812	68.253723	41.012149	0	0	322.19	110.012489	58.782407	0	25.931156	24.537463	11.126903	0	24.462264	12.132734	15.950366	19.994209	10.975687	0	94.658788	53.657799	7.27042	-11.723453	5.906313	-1.755531	0.843311	0	0.470588	53	10	19	0	0	0	1	1	2	11	9	19	26	0	0	0	2	0.7218	180.0435	5	0	0	0	0	0	0	0	5	5	8	3	0	0	0	3	1	0	0	0	0	0	3	0	0	1	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC(=CC=C1CCNC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(CCC(=O)O)C(=O)O)C(=O)O)OCC2=COC(=C2)CN
878	9.444444	9.444444	0.277778	-0.425926	0.316606	72.063	68.031	72.021129	28	0.191613	-0.294624	0.294624	0.191613	1.8	2	2	16.165759	10.528036	1.758929	-1.568807	1.475173	-1.852545	6.230893	-0.127928	1.378783	3.204805	55.913403	4.284457	2.893847	2.893847	2.270056	1.228502	1.228502	0.728502	0.728502	0.165964	0.165964	0	0	-0.66	9.651484	4.34	1.639401	3.34	29.792179	0	0	12.069405	0	0	0	9.589074	0	0	0	0	0	6.923737	0	9.589074	12.069405	0	0	0	6.923737	0	0	0	0	0	0	0	12.069405	9.589074	0	6.923737	0	0	0	34.14	5.783245	4.794537	0	6.286161	0	0	6.923737	0	0	0	4.794537	0	0	18.599537	0	0	-0.425926	0	0.277778	1.215278	0	0.333333	5	0	2	0	0	0	0	0	0	2	0	2	1	0	0	0	0	-0.2257	16.745	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	1	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	CC(=O)C=O
879	0	0	0	0	0.33268	15.035	12.011	15.024024	8	-0.358145	-0.358145	0.358145	0.358145	1	1	1	12.011	12.011	-0.358145	-0.358145	0.08129	0.08129	3.243	3.243	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.739251	7.426653	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.426653	0	0	0	0	0	0	0	7.426653	0	0	0	0	0	0	0	0	7.426653	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	0.45029	6.414	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[CH3-]
880	12.546146	12.546146	0.008739	-5.359122	0.06489	789.709	743.341	789.27134	302	0.33287	-0.756103	0.756103	0.33287	1.148148	1.814815	2.444444	31.204698	9.968861	2.44614	-2.430553	2.415527	-2.567073	7.454694	-0.235666	3.353943	1.234123	1,702.395841	40.067821	29.419509	30.313936	25.271473	16.781471	18.242064	13.109787	14.473232	8.991434	9.969412	6.294916	7.192529	-3.93	233,378,750,715.45587	42.806679	18.135972	10.851211	307.621592	85.411457	42.025081	12.393993	5.948339	13.381964	11.938611	14.154123	4.794537	4.983979	0	12.132734	37.964482	37.660383	25.359571	73.314446	42.902282	0	9.967957	0	100.253253	41.52859	40.182724	0	31.719833	23.140975	0	7.822697	145.057009	39.096165	0	32.252569	29.060005	0	0	351.87	100.393773	49.374708	0	30.494683	17.068701	5.687386	0	31.31314	18.747384	29.649029	25.420448	31.642798	0	55.108034	76.690679	6.934381	-2.647858	6.515879	-15.140634	2.26611	-3.563832	0.612903	54	12	22	0	2	2	1	1	2	19	11	23	19	0	1	1	4	-2.6204	185.3606	2	5	5	1	0	2	1	0	2	2	2	0	0	0	2	3	1	1	1	0	0	0	0	4	0	1	1	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CC1C(N(C2=C(N1)NC(=NC2=O)N)C)C(C)NC3=CC=C(C=C3)CC(C(C(COC4C(C(C(O4)COP(=O)([O-])OC(CCC(=O)O)C(=O)O)O)O)O)O)O
881	12.547882	12.547882	0.010339	-5.109122	0.068537	790.717	743.341	790.278616	302	0.47261	-0.481229	0.481229	0.47261	1.12963	1.796296	2.425926	31.204698	9.968861	2.45375	-2.430553	2.457116	-2.567073	7.469997	-0.192423	3.353943	1.234123	1,702.395841	40.067821	29.458474	30.352901	25.271473	16.798897	18.294342	13.131129	14.537258	9.000572	9.996825	6.302779	7.216116	-3.93	233,378,750,715.45587	42.806679	18.135972	10.851211	307.621592	76.363962	42.025081	12.393993	5.948339	5.559267	19.761308	18.636569	9.359585	4.983979	0	12.132734	37.964482	37.660383	25.359571	73.314446	42.902282	0	9.967957	0	100.253253	41.52859	40.182724	0	26.826421	23.140975	0	7.822697	149.950421	39.096165	0	32.252569	29.060005	0	0	349.04	100.393773	49.374708	0	30.494683	17.068701	5.687386	0	31.31314	18.747384	29.649029	25.420448	32.019534	0	52.921972	76.796393	6.948379	-2.58396	6.540118	-14.870636	2.345522	-3.311766	0.612903	54	13	22	0	2	2	1	1	2	18	12	23	19	0	1	1	4	-1.9884	187.5794	2	5	5	1	0	2	1	0	2	2	2	0	0	0	2	3	1	1	1	0	0	0	0	4	0	1	1	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CC1C(N(C2=C(N1)NC(=NC2=O)N)C)C(C)NC3=CC=C(C=C3)CC(C(C(COC4C(C(C(O4)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O
882	12.436771	12.436771	0.039407	-1.296235	0.313026	457.447	434.263	457.170981	174	0.325721	-0.481229	0.481229	0.325721	1.242424	1.969697	2.636364	16.371471	10.103816	2.368238	-2.311107	2.319534	-2.439903	5.965645	-0.140088	3.197315	1.445229	1,148.582771	23.697942	17.446047	17.446047	15.723254	10.234264	10.234264	7.862718	7.862718	5.656044	5.656044	4.014313	4.014313	-4.29	26,336,219.17902	21.923695	8.684913	4.512586	186.75939	41.364097	17.54709	0	5.948339	11.466447	11.938611	14.383612	4.794537	4.983979	0	0	30.68629	30.761172	12.710532	24.596666	40.986765	0	15.284746	0	24.925325	40.60848	40.182724	0	31.726331	23.140975	0	0	69.868688	9.589074	0	23.199632	29.060005	0	0	193.98	29.446898	24.284676	0	30.395275	31.263453	5.687386	0	24.265468	9.799819	20.601534	10.840195	0	0	57.469213	23.485017	6.715959	-2.459609	5.354295	-0.582954	1.684745	0	0.35	33	7	13	0	2	2	1	1	2	9	6	13	7	0	1	1	4	-0.5219	118.4416	2	0	0	1	0	2	1	0	2	2	3	1	0	0	3	3	1	0	1	0	0	0	1	4	0	1	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1C2CN(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O
883	12.747745	12.747745	0.01375	-5.360036	0.071956	787.693	743.341	787.25569	300	0.33287	-0.756103	0.756103	0.33287	1.111111	1.796296	2.444444	31.204698	9.983497	2.464468	-2.377067	2.419245	-2.517565	7.454695	-0.235666	3.584441	1.098262	1,752.776978	39.645171	29.073829	29.968256	25.360789	16.909843	18.370437	13.356993	14.720437	9.536641	10.514619	6.775694	7.673307	-3.93	366,151,089,841.2903	41.237941	16.834314	9.29024	306.825732	84.994578	42.025081	12.393993	5.948339	13.381964	11.938611	14.154123	4.794537	4.983979	0	12.132734	37.964482	24.57087	38.070103	73.314446	42.902282	0	9.967957	0	100.253253	40.732731	40.182724	0	31.302954	23.140975	0	7.822697	144.678028	39.096165	0	32.252569	29.060005	0	0	343.08	100.393773	49.374708	0	30.494683	23.737392	5.687386	0	12.132734	30.880118	29.23215	25.420448	31.693877	0	57.696804	73.534194	7.157163	-2.622764	7.049974	-15.135581	2.791926	-5.360036	0.612903	54	11	22	0	3	3	1	1	2	19	10	23	17	0	2	2	5	-2.8846	183.1599	2	5	5	1	0	2	1	0	2	2	2	0	0	0	3	2	1	0	1	0	0	0	0	4	0	1	3	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CC1C2C(N(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)CC(C(C(COC5C(C(C(O5)COP(=O)([O-])OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C
884	12.749635	12.749635	0.015486	-5.110036	0.0754	788.701	743.341	788.262966	300	0.47261	-0.481229	0.481229	0.47261	1.092593	1.777778	2.425926	31.204698	9.983497	2.468327	-2.377067	2.458423	-2.517565	7.469998	-0.192423	3.584441	1.098262	1,752.776978	39.645171	29.112794	30.007222	25.360789	16.927269	18.422714	13.378335	14.784464	9.545779	10.542033	6.783556	7.696894	-3.93	366,151,089,841.2903	41.237941	16.834314	9.29024	306.825732	75.947083	42.025081	12.393993	5.948339	5.559267	19.761308	18.636569	9.359585	4.983979	0	12.132734	37.964482	24.57087	38.070103	73.314446	42.902282	0	9.967957	0	100.253253	40.732731	40.182724	0	26.409542	23.140975	0	7.822697	149.57144	39.096165	0	32.252569	29.060005	0	0	340.25	100.393773	49.374708	0	30.494683	23.737392	5.687386	0	12.132734	30.880118	29.23215	25.420448	32.070613	0	55.512314	73.636822	7.171659	-2.558554	7.074214	-14.865583	2.874108	-5.110036	0.612903	54	12	22	0	3	3	1	1	2	18	11	23	17	0	2	2	5	-2.2526	185.3787	2	5	5	1	0	2	1	0	2	2	2	0	0	0	3	2	1	0	1	0	0	0	0	4	0	1	3	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CC1C2C(N(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)CC(C(C(COC5C(C(C(O5)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C
885	7	7	1	1	0.385284	32.042	28.01	32.026215	14	0.031941	-0.39963	0.39963	0.031941	1.5	1.5	1.5	16.235703	11.774297	0.839172	-1.206862	0.75452	-1.24732	3.177807	0.398993	1	1	2	2	1.447214	1.447214	1	0.447214	0.447214	0	0	0	0	0	0	-0.04	2	1.96	0.96	-27.04	13.533485	5.106527	0	0	0	0	0	0	0	0	0	0	0	7.109798	0	5.106527	0	0	0	0	0	7.109798	0	0	0	0	0	0	12.216325	0	0	0	0	0	0	20.23	0	0	0	0	0	7.109798	0	0	0	0	5.106527	0	0	0	7	0	0	0	0	0	1	1	2	1	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	-0.3915	8.1428	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	0	0	CO
886	0	0	0	0	0.31589	24.305	24.305	23.983945	0	2	2	2	2	1	1	1	null	null	null	null	null	null	null	null	0	0	0	0	0.707107	2.12132	0	0	0	0	0	0	0	0	0	0.766234	0	1.766234	0.071319	1.986573	23.638374	0	0	0	0	0	23.052792	0	0	0	0	0	0	0	0	0	23.052792	0	0	0	0	0	0	0	0	0	0	0	23.052792	0	0	0	0	0	0	0	0	0	0	23.052792	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	-0.3808	5.754	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[Mg+2]
887	0	0	0	0	0.300642	26.321	24.305	26.000692	4	0.316166	0.316166	0.316166	0.316166	1	1	1	24.305	24.305	0.316166	0.316166	-0.3808	-0.3808	5.754	5.754	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.766234	0	1.766234	0.071319	1.986573	23.638374	0	0	0	0	0	23.052792	0	0	0	0	0	0	0	0	0	23.052792	0	0	0	0	0	0	0	0	0	0	0	23.052792	0	0	0	0	0	0	0	0	0	0	23.052792	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	-0.9162	8.544	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[MgH2]
888	11.444441	11.444441	3.142774	-6.015454	0.092019	660.03	641.886	659.861371	216	0.469539	-0.30262	0.469539	0.30262	0.277778	0.361111	0.416667	31.212168	9.848431	2.622649	-2.477216	2.567205	-2.660105	7.474185	-0.201541	2.50607	4.041378	817.831127	28.706742	16.412926	21.779489	15.57081	8.005104	17.186884	6.363611	13.515445	3.49699	6.605352	2.7928	6.135039	0.66	5,096,634.681962	34.687278	11.642162	13.143697	197.067871	58.720939	36.623798	0	0	0	46.936183	27.142483	27.39029	0	0	0	0	0	0	113.253712	46.936183	0	0	0	36.623798	0	0	0	0	0	0	46.936183	95.344738	54.532773	0	0	0	0	0	400.56	83.559981	27.39029	0	0	0	0	0	0	0	27.142483	58.720939	93.135105	0	109.647593	0	0	0	0	-18.856642	0	-36.092723	1	36	12	24	1	0	1	0	0	0	12	12	30	12	1	0	1	1	-3.1326	101.5026	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6	6	0	0	0	0	0	0	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
889	10.765787	10.765787	0.400463	-1.387361	0.461335	188.135	180.071	188.032088	72	0.334086	-0.480983	0.480983	0.334086	1.307692	1.846154	2.153846	16.523943	10.157875	2.143316	-1.994004	2.029384	-2.107507	5.984565	-0.141058	1.998065	4.645771	264.156333	10.430721	6.811877	6.811877	5.968433	3.206416	3.206416	2.069911	2.069911	1.086966	1.086966	0.625191	0.625191	-1.85	463.551098	11.15	4.914244	4.566976	73.42588	14.949918	0	0	0	0	17.907916	4.794537	9.589074	0	0	0	0	6.07602	19.103724	29.333529	17.907916	0	0	0	6.420822	7.109798	11.649125	0	0	0	0	0	35.230768	19.120475	0	6.420822	11.649125	0	0	100.9	29.901842	14.383612	0	0	6.07602	7.109798	0	0	0	4.736863	10.213055	4.180231	0	31.070315	16.563745	-0.400463	-3.634861	0	-0.153843	0	1.041542	0.285714	13	2	6	0	0	0	0	0	0	4	2	6	4	0	0	0	0	-0.3549	39.9876	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	1	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	COC(=O)C(=CC(=O)O)CC(=O)O
890	8.973704	8.973704	1.64037	-1.64037	0.226957	180.156	168.06	180.063388	72	0.110987	-0.387498	0.387498	0.110987	0.333333	0.416667	0.5	16.423231	9.849679	2.468285	-2.38731	2.203836	-2.630551	4.977458	-0.222631	2.081572	2.760252	103.587975	9.464102	6.147383	6.147383	5.464102	3.549193	3.549193	2.943555	2.943555	2.099462	2.099462	1.212125	1.212125	-0.24	416.314365	9.845034	3.249571	1.326677	68.323533	30.639164	36.623798	0	0	0	0	0	0	0	0	0	0	0	0	30.639164	0	0	0	0	36.623798	0	0	0	0	0	0	0	67.262963	0	0	0	0	0	0	121.38	36.623798	0	0	0	0	0	0	0	0	0	30.639164	0	0	0	53.842222	0	0	0	-9.842222	0	0	1	12	6	6	1	0	1	0	0	0	6	6	6	0	1	0	1	1	-3.8346	36.0408	0	6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1(C(C(C(C(C1O)O)O)O)O)O
891	9.932361	9.932361	0.144676	-3.707106	0.594515	156.228	148.164	155.991486	50	0.265169	-0.285519	0.285519	0.265169	1.625	2.125	2.25	32.239928	10.96214	2.000504	-1.895822	1.922588	-2.046477	7.990905	0.484857	1.592	3.420929	136.607525	6.62132	4.49442	6.127413	3.56066	2.001506	5.004518	1.278838	3.836513	0.545411	2.136234	0.188643	1.697783	0.26	36.616003	8.26	3.3179	6.26	53.220881	0	0	0	0	10.118127	0	4.55275	0	20.179682	0	0	6.255769	5.752854	5.752854	12.970547	21.880012	0	0	0	0	17.761476	0	0	0	0	0	11.761885	30.732023	10.118127	0	0	0	0	0	54.37	10.118127	8.417797	0	5.752854	5.752854	0	11.761885	6.255769	0	0	4.55275	27.972361	1.389329	0	0	0	0.3125	0	1.782917	0	-3.707106	1	8	1	3	0	0	0	0	0	0	3	1	5	3	0	0	0	0	0.2372	34.7976	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	CSCCS(=O)(=O)O
892	11.119279	11.119279	0.062308	-4.742452	0.363394	349.232	333.104	349.056268	128	0.469171	-0.477583	0.477583	0.469171	1.26087	1.913043	2.521739	31.204462	10.109076	2.434483	-2.185791	2.368778	-2.365184	7.458302	-0.015099	2.727255	2.069624	618.303853	17.198306	11.642184	12.536611	10.687359	6.49363	8.023927	4.857737	6.09709	3.224626	3.710047	2.124886	2.466002	-1.52	102,441.135327	17.827957	6.933252	4.487243	130.074479	35.160057	18.311899	6.227901	0	0	13.792002	4.523747	9.359585	0	0	12.132734	12.132734	0	17.85772	43.726601	19.479389	0	0	0	24.5398	11.923671	29.82892	0	5.316789	5.687386	0	7.822697	62.222393	13.825658	0	10.357989	24.265468	0	0	165.78	44.938685	19.57264	0	11.250838	0	0	18.199101	6.066367	0	9.840536	19.630214	20.148786	0	28.39333	31.449884	0.097698	-1.192113	5.884126	-5.262733	-0.637637	-4.742452	0.416667	23	6	10	0	1	1	1	0	1	7	6	11	6	0	1	1	2	-0.6473	75.6947	0	2	2	0	1	0	0	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	C1=CC=C(C(=C1)C(=O)O)NC2C(C(C(O2)COP(=O)(O)O)O)O
893	11.310646	11.310646	0.08357	-0.755612	0.47709	244.335	220.143	244.178693	100	0.30284	-0.48123	0.48123	0.30284	0.941176	1.588235	2.235294	16.365156	10.149274	2.002758	-2.041217	2.000914	-2.23567	5.752268	-0.136737	2.28595	3.187352	219.796281	12.932875	10.412128	10.412128	8.163902	6.350764	6.350764	4.153687	4.153687	2.497551	2.497551	1.50087	1.50087	-1.1	4,514.752224	15.9	11.387322	12.833233	102.760645	16.156983	0	0	5.90718	0	5.969305	9.589074	0	0	0	12.841643	32.228043	19.3864	0	14.695602	11.876485	0	5.316789	5.733667	51.366573	13.089513	0	0	11.050456	0	0	0	30.072525	9.589074	0	51.366573	0	0	0	92.42	5.969305	9.589074	0	12.328001	25.931156	32.104108	0	0	0	5.316789	10.840195	0	0	21.543718	11.250498	5.351016	-0.672041	0	6.026276	1.333867	0	0.833333	17	4	5	0	0	0	0	0	0	3	3	5	11	0	0	0	0	1.2667	66.6359	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	1	1	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	5	0	C(CCC(=O)NCCCCCC(=O)O)CCN
894	10.797337	10.797337	0.002242	0.002242	0.844935	232.283	216.155	232.121178	90	0.216383	-0.496743	0.496743	0.216383	1.470588	2.294118	3	16.465295	10.109296	2.045353	-2.025091	2.231373	-2.217306	5.843037	-0.118426	2.710754	2.186876	531.199026	12.250712	10.040111	10.040111	8.202709	5.588988	5.588988	3.958391	3.958391	2.742873	2.742873	1.864528	1.864528	-1.97	10,013.526503	11.513498	4.908146	2.584299	99.971868	15.03763	5.749512	0	5.90718	0	0	4.794537	0	0	0	0	30.183374	30.568262	7.109798	9.5314	16.810105	0	10.300767	0	13.344559	13.654554	29.959396	5.749512	10.053652	0	5.749512	0	24.545712	11.215359	0	12.487189	24.395945	0	10.902925	54.12	0	4.794537	0	5.90718	6.544756	23.073258	12.487189	7.109798	24.395945	10.300767	4.736863	5.205742	0	14.006677	3.940897	2.274329	0.847499	5.931979	2.790348	2.178323	1.65754	0.307692	17	2	4	0	0	0	1	1	2	2	2	4	4	0	0	0	2	1.8551	67.2384	0	0	0	0	0	1	1	0	0	0	1	1	0	0	0	2	0	0	1	0	0	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
895	10.796467	10.796467	0.381714	-1.27162	0.335272	220.225	204.097	220.105922	88	0.21682	-0.393567	0.393567	0.21682	1.466667	2.066667	2.533333	16.53854	9.961619	2.424997	-2.403865	2.177622	-2.65933	5.729235	-0.193124	2.176226	2.697922	237.071918	11.585422	8.329346	8.329346	6.968433	4.621744	4.621744	3.529216	3.529216	2.334513	2.334513	1.546918	1.546918	-0.73	1,738.804386	12.340077	4.862421	2.639419	86.835536	31.106901	24.5398	0	5.90718	0	0	4.794537	0	0	0	0	0	6.923737	12.648723	24.850982	5.90718	0	5.316789	5.733667	37.505378	6.606882	0	0	11.050456	0	0	0	58.415285	9.5314	0	6.923737	0	0	0	125.04	37.188523	15.007592	0	5.90718	0	0	6.923737	0	0	5.316789	15.577058	5.034676	0	10.796467	30.321016	5.526713	-0.381714	-0.874722	-4.411196	0.822094	0	0.875	15	6	7	0	1	1	0	0	0	6	5	7	2	0	1	1	1	-3.1112	49.5525	0	3	3	0	0	0	0	0	0	0	1	1	0	0	0	1	1	0	0	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	CC(=O)NC1C(C(C(OC1N)CO)O)O
896	10.850249	10.850249	0.552021	-4.76032	0.297287	301.188	285.06	301.056268	112	0.469171	-0.387958	0.469171	0.387958	1.315789	1.894737	2.368421	31.204462	9.969403	2.444034	-2.400966	2.363587	-2.635459	7.458295	-0.252381	2.258265	2.65978	371.231109	14.792529	9.910133	10.80456	8.61488	5.284206	6.814502	4.058933	5.298286	2.497101	2.982522	1.645065	1.986181	-0.58	8,287.830722	16.474289	6.246828	4.785547	107.747269	35.160057	24.35374	6.290027	5.90718	0	7.822697	9.318284	4.565048	0	0	0	0	6.923737	6.606882	43.726601	13.729877	0	5.316789	0	37.567504	6.606882	0	0	5.316789	0	0	7.822697	68.264234	18.620196	0	6.923737	0	0	0	165.78	50.980526	24.679168	0	0	0	6.923737	0	0	0	9.840536	14.523686	19.471159	0	27.864245	31.101772	0	-0.552021	-1.251104	-6.152662	0.417819	-4.76032	0.875	19	6	10	0	1	1	0	0	0	7	6	11	4	0	1	1	1	-2.9606	58.4942	0	3	3	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
897	10.740912	10.740912	0.461714	-1.454213	0.337239	221.209	206.089	221.089937	88	0.216856	-0.393567	0.393567	0.216856	1.333333	1.933333	2.4	16.628138	9.969459	2.433311	-2.396211	2.189329	-2.634514	5.728952	-0.25332	2.176226	2.697922	235.171784	11.585422	8.199209	8.199209	6.968433	4.54661	4.54661	3.455164	3.455164	2.270069	2.270069	1.487666	1.487666	-0.73	1,738.804386	12.340077	4.862421	2.639419	86.289879	30.479761	24.35374	6.290027	5.90718	0	0	4.794537	0	0	0	0	0	6.923737	6.606882	29.95751	5.90718	0	5.316789	0	37.567504	6.606882	0	0	5.316789	0	0	0	63.583938	9.5314	0	6.923737	0	0	0	119.25	43.157828	20.114119	0	0	0	0	6.923737	0	0	5.316789	9.84339	4.812454	0	10.740912	39.393285	0	-0.461714	-1.096944	-5.241196	0.686538	0	0.875	15	5	7	0	1	1	0	0	0	6	5	7	2	0	1	1	1	-3.0776	47.5839	0	4	4	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	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	CC(=O)NC1C(C(C(OC1O)CO)O)O
898	10.968023	10.968023	0.623509	-4.948892	0.297287	301.188	285.06	301.056268	112	0.471502	-0.393567	0.471502	0.393567	1.368421	1.947368	2.368421	31.204463	9.969337	2.468645	-2.41329	2.400809	-2.638981	7.458509	-0.24758	2.259776	2.923489	371.231109	14.792529	9.910133	10.80456	8.652884	5.289262	6.819558	4.028978	5.22095	2.491979	2.974389	1.695672	2.147167	-0.58	8,460.601049	16.474289	6.246828	4.476087	107.747269	35.160057	24.35374	6.290027	5.90718	0	7.822697	9.318284	4.565048	0	0	0	0	6.923737	6.606882	43.726601	13.729877	0	5.316789	0	37.567504	6.606882	0	0	5.316789	0	0	7.822697	68.264234	18.620196	0	6.923737	0	0	0	165.78	50.980526	19.57264	0	0	0	6.923737	0	0	0	9.840536	19.630214	19.995985	0	28.412979	30.453027	0	-0.623509	-1.386181	-6.165127	0.400606	-4.948892	0.875	19	6	10	0	1	1	0	0	0	7	6	11	4	0	1	1	1	-2.9606	58.4942	0	3	3	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
899	10.851428	10.851428	0.325648	-4.917343	0.447718	269.146	257.05	269.030053	98	0.526489	-0.479717	0.526489	0.479717	1.352941	1.882353	2.235294	31.204462	10.138776	2.236163	-2.120784	2.358322	-2.394077	7.464415	-0.142099	2.076254	4.223613	360.885195	13.637828	8.82166	9.716087	7.61488	4.394404	5.9247	3.083895	4.247623	1.533462	1.974931	0.943209	1.299767	-1.44	2,186.295874	15.56	6.333365	8.375678	96.009189	14.947063	6.041841	0	5.90718	0	19.761308	19.375898	9.359585	0	0	0	6.420822	13.344559	0	38.365758	25.668487	0	5.316789	0	25.807221	0	0	0	5.316789	0	0	7.822697	38.780982	23.472407	0	19.76538	0	0	0	150.23	38.13115	18.94866	0	6.420822	0	6.923737	0	0	0	9.840536	14.893351	13.958234	0	48.660525	10.704415	0	-3.194564	-1.308499	-0.864977	1.101098	-4.917343	0.571429	17	4	9	0	0	0	0	0	0	5	4	10	6	0	0	0	0	-1.0082	52.6106	1	0	0	0	0	0	0	0	1	1	3	2	0	0	0	1	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	1	1	0	0	0	0	0	0	CC(=O)NC(CCC(=O)OP(=O)(O)O)C(=O)O

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