Datasets:

Q-bert
/

test-dataset

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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_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	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_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_Nhpyrrole int64	fr_SH int64	fr_aldehyde int64	fr_alkyl_halide int64	fr_allylic_oxid int64	fr_amide int64	fr_aniline int64	fr_aryl_methyl int64	fr_benzene int64	fr_bicyclic int64	fr_ester int64	fr_ether int64	fr_furan int64	fr_guanido int64	fr_halogen int64	fr_imidazole int64	fr_imide int64	fr_ketone int64	fr_ketone_Topliss int64	fr_lactone int64	fr_methoxy int64	fr_nitrile int64	fr_para_hydroxylation int64	fr_phenol int64	fr_phenol_noOrthoHbond int64	fr_phos_acid int64	fr_phos_ester int64	fr_priamide int64	fr_quatN int64	fr_sulfide int64	fr_thiocyan int64	fr_unbrch_alkane int64	fr_urea int64	SMILE string
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702	12.114754	12.114754	0.053958	-5.332013	0.112829	560.35	534.142	560.103308	204	0.480708	-0.388999	0.480708	0.388999	1.055556	1.722222	2.388889	31.27037	10.102669	2.460137	-2.229002	2.602405	-2.431013	7.607521	-0.071961	3.362138	1.578987	1,138.546927	26.836134	18.23544	20.024294	16.759657	10.108951	13.099841	7.600529	10.644347	5.04513	7.646754	3.16312	5.259799	-1.67	56,521,143.49688	28.894397	11.379558	6.60213	201.627553	51.523658	42.363853	17.692941	0	0	15.645394	13.614594	24.082032	4.310631	0	0	0	6.544756	25.64505	62.544545	32.627135	0	19.519035	5.733667	42.851699	25.492188	12.65464	0	11.467335	5.817863	0	15.645394	111.220814	27.225085	0	6.227901	12.65464	11.163878	308.31	78.255614	44.449557	16.981741	0	6.32732	10.89442	0	0	28.310061	16.204198	43.794516	0	31.154461	49.186587	11.183625	0.053958	0	-8.854809	-2.414452	-10.659442	0.666667	36	11	19	0	1	1	0	2	2	17	9	21	12	0	1	1	3	-3.6803	115.3734	0	5	5	1	4	0	0	0	0	0	0	0	0	4	0	2	0	0	0	0	0	0	1	0	0	1	0	1	0	0	0	1	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)OP(=O)(O)OCC(C(C(CN)O)O)O)O)O)N
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704	11.238048	11.238048	0.261033	-5.066255	0.352517	382.33	354.106	382.131026	140	0.480916	-0.302318	0.480916	0.302318	0.875	1.375	1.875	31.270249	10.065575	2.312843	-2.107878	2.569456	-1.943293	7.60241	0.19067	2.343653	4.176437	568.371642	18.803119	14.636646	16.4255	10.911303	7.599423	10.625165	5.796327	8.625988	3.001755	5.153471	1.770579	3.297355	-0.52	56,050.800257	23.48	11.164388	15.03389	143.488645	14.680235	0	0	0	0	15.645394	4.523747	9.130097	4.310631	0	34.947374	53.378235	0	6.606882	32.64471	15.645394	0	0	0	53.378235	6.606882	34.947374	0	0	0	0	15.645394	21.287117	17.964475	0	53.378235	34.947374	0	113.29	15.645394	9.130097	6.606882	0	31.256391	11.146209	6.07602	6.923737	41.75763	14.680235	29.897358	0	26.054661	0	3.566168	0	0	9.59342	7.823505	-9.824002	0.6	24	3	7	0	0	0	0	0	0	4	3	9	11	0	0	0	0	4.6319	94.3194	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C
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706	11.472952	11.472952	0.271588	-5.102028	0.060139	722.925	654.381	722.444028	280	0.480916	-0.302318	0.480916	0.302318	0.428571	0.673469	0.918367	31.270253	10.025966	2.313486	-2.107929	2.569967	-1.94332	7.602454	0.19065	2.952792	4.275964	1,315.550894	37.296472	32.094465	33.883319	22.880537	17.851807	20.877549	13.742087	16.571748	8.159127	10.310843	5.012086	6.538862	-1.82	6,712,333,815.033768	47.18	26.915129	31.871954	299.164182	14.680235	0	0	0	0	15.645394	4.523747	9.130097	4.310631	0	93.192997	152.205138	0	6.606882	32.64471	15.645394	0	0	0	152.205138	6.606882	93.192997	0	0	0	0	15.645394	21.287117	17.964475	0	152.205138	93.192997	0	113.29	15.645394	14.023508	6.606882	0	89.043786	45.432553	6.07602	6.923737	106.756417	9.786823	30.507235	0	26.565573	0	11.03557	0	0	32.945459	19.293062	-9.902455	0.6	49	3	7	0	0	0	0	0	0	4	3	9	26	0	0	0	0	13.2644	209.2744	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15	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	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C)C
707	10.22659	10.22659	0.027755	-1.016628	0.71532	194.186	184.106	194.057909	74	0.327821	-0.504254	0.504254	0.327821	1.5	2.214286	2.785714	16.474076	10.161829	1.998304	-2.025952	2.260511	-1.868075	5.849317	-0.130859	2.162301	2.948507	368.38479	10.552042	7.597675	7.597675	6.630229	3.912428	3.912428	2.602857	2.602857	1.622139	1.622139	0.965398	0.965398	-1.97	1,295.218539	10.113126	4.318275	2.515851	81.065103	14.949918	0	11.499024	0	0	5.969305	0	4.794537	0	0	6.066367	23.772206	6.07602	7.109798	19.744455	12.045325	0	0	0	0	7.109798	29.838573	11.499024	4.736863	0	11.499024	0	23.292158	4.794537	0	5.563451	24.275121	6.07602	66.76	5.969305	9.901065	5.749512	11.312963	6.07602	19.252185	12.132734	0	0	9.84339	4.861119	0	10.22659	17.635393	0.654676	-0.671708	4.589706	2.44059	0	1.430301	0.1	14	2	4	0	0	0	1	0	1	3	2	4	3	0	0	0	1	1.4986	51.3286	1	0	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	COC1=C(C=CC(=C1)C=CC(=O)O)O
708	12.240706	12.240706	0.141935	-4.891593	0.17602	456.348	435.18	456.104615	168	0.469171	-0.388448	0.469171	0.388448	1.096774	1.741935	2.387097	31.204463	10.063575	2.294571	-2.254652	2.355378	-2.423174	7.458307	-0.079262	2.66519	2.064923	1,250.741504	23.085057	16.45888	17.353308	14.3689	9.032401	10.562698	7.102515	8.341867	4.795955	5.281376	3.058269	3.405193	-2.51	4,085,280.586844	23.159388	8.553312	5.046921	173.749714	29.673505	18.311899	11.518332	0	5.559267	13.512441	14.302263	14.343564	4.983979	0	0	37.107112	0	24.18504	34.195201	18.856099	0	19.519035	0	38.70413	6.606882	44.097722	11.518332	11.24901	0	0	7.822697	69.544222	15.633552	13.847474	11.126903	21.721809	22.551734	208.09	50.535245	29.473705	11.518332	11.033401	11.126903	4.5671	12.132734	18.831453	14.491704	9.786823	16.224561	0	51.479516	30.548358	0.618265	-0.141935	3.410281	-5.400415	2.291851	-4.891593	0.411765	31	6	13	0	2	2	1	0	1	10	6	14	7	0	0	0	3	-1.60656	106.5312	0	3	3	0	4	1	0	0	0	0	0	0	0	3	1	0	1	0	0	0	0	0	0	2	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
709	12.291956	12.291956	0.016133	-4.882461	0.237605	458.364	435.18	458.120265	170	0.469171	-0.388448	0.469171	0.388448	1.064516	1.709677	2.354839	31.204463	10.028922	2.328724	-2.353903	2.416081	-2.462309	7.458309	-0.071672	2.66519	1.947936	1,141.397735	23.085057	16.564453	17.45888	14.3689	9.137974	10.66827	7.232707	8.47206	4.926827	5.412247	3.185523	3.532448	-2.51	4,085,280.586844	23.159388	8.553312	5.046921	174.743622	35.323104	29.817148	0	0	5.559267	13.512441	19.286241	9.359585	0	0	0	37.107112	0	24.526411	34.195201	30.702719	0	9.967957	0	32.159374	23.368337	44.097722	0	21.465709	22.880022	0	7.822697	66.5379	9.088795	13.847474	11.126903	21.721809	0	208.44	43.990489	29.473705	18.050005	11.374773	11.126903	4.89991	12.132734	13.847474	19.808493	9.786823	14.932633	0	47.551821	33.54495	1.337774	0.038621	3.530975	-5.324417	2.408992	-4.882461	0.411765	31	8	13	0	1	1	1	1	2	9	8	14	7	0	0	0	3	-0.93286	109.9046	0	3	3	0	2	2	0	0	0	0	0	1	0	1	3	0	2	0	0	0	0	0	4	2	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O
710	8	8	2	2	0.360624	30.026	28.01	30.010565	12	0.106382	-0.307097	0.307097	0.106382	1.5	1.5	1.5	16.120664	11.889336	0.636352	-0.837067	0.494444	-0.925344	5.104944	-0.097944	1	2	2	2	1.115355	1.115355	1	0.288675	0.288675	0	0	0	0	0	0	-0.33	2	1.67	0.67	-5.360303	12.900773	4.794537	6.789076	0	0	0	0	0	0	0	0	0	0	0	0	4.794537	6.789076	0	0	0	0	0	0	0	0	0	0	0	6.789076	4.794537	0	0	0	0	17.07	0	0	0	0	0	0	0	6.789076	0	4.794537	0	0	8	0	0	0	0	0	2	0	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	-0.1849	7.121	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C=O
711	8.583333	8.583333	0.25	0.25	0.352326	45.041	42.017	45.021464	18	0.204031	-0.372264	0.372264	0.204031	2	2	2	16.135971	11.500935	1.187005	-1.32392	0.798463	-1.822031	5.416411	-0.106455	0.918296	2.187496	12.264663	2.707107	1.562949	1.562949	1.414214	0.569036	0.569036	0.136083	0.136083	0	0	0	0	-0.53	2.754888	2.47	1.47	1.47	18.240664	5.733667	0	0	6.410095	0	0	4.794537	0	0	0	0	0	0	0	4.794537	6.410095	0	0	5.733667	0	0	0	0	5.733667	0	0	0	6.410095	4.794537	0	0	0	0	43.09	0	0	6.410095	0	0	0	0	0	5.733667	4.794537	0	0	8.583333	0	4.166667	0	0	0.25	0	0	0	3	2	2	0	0	0	0	0	0	1	1	2	0	0	0	0	0	-0.8985	10.2514	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	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	1	0	0	0	0	0	C(=O)N
712	12.598076	12.598076	0.030937	-5.554723	0.041066	795.551	759.263	795.110124	282	0.480708	-0.385538	0.480708	0.385538	1.12	1.8	2.46	32.166452	9.868617	2.499975	-2.29561	2.608846	-2.461749	8.113893	-0.136564	3.568753	1.569237	1,660.735011	37.492989	26.151549	29.651327	23.161251	14.103685	19.673627	11.036333	16.206155	6.687674	10.363296	4.237222	7.382378	-2.44	25,006,081,391.43582	41.9764	17.384756	12.073678	286.41858	50.890809	36.259886	23.311134	11.814359	0	23.468091	32.521953	28.64708	4.310631	0	25.609359	0	30.678179	19.541084	80.484193	69.644269	0	30.152612	5.41499	50.912063	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	123.210284	50.697492	5.41499	26.496197	12.65464	11.163878	363.63	84.554972	57.865458	36.492075	11.371046	28.983625	13.847474	0	0	34.419891	19.518025	61.748979	0.960255	85.119534	26.094276	4.880501	-1.093774	0	-6.876536	0.515134	-16.348371	0.636364	50	10	24	0	1	1	0	2	2	19	9	28	20	0	1	1	3	-1.6717	168.8416	0	2	2	1	4	0	0	0	0	3	3	0	0	4	2	1	0	0	0	0	0	2	1	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	3	3	0	0	1	0	2	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)O
713	12.486097	12.486097	0.235991	-1.642854	0.053163	776.749	732.397	776.275231	300	0.32571	-0.488794	0.488794	0.32571	0.672727	1.2	1.709091	16.478429	9.846465	2.344141	-2.202797	2.238455	-2.44096	5.867994	-0.154975	3.583594	1.757009	1,657.336415	40.915274	29.562934	29.562934	26.085534	17.025781	17.025781	12.307174	12.307174	8.190868	8.190868	5.248227	5.248227	-6.47	360,896,206,408.9883	44.689888	23.248711	17.271265	313.144241	55.953805	30.200323	0	24.131634	0	29.846526	33.56176	9.589074	0	0	12.132734	55.866661	37.791494	24.643731	77.837486	53.978161	0	21.267154	11.835812	83.022715	6.544756	53.482149	5.749512	26.004017	0	5.749512	0	98.139236	62.723295	11.835812	68.253723	41.012149	0	325.27	110.012489	63.576944	32.538038	24.340676	11.126903	6.263163	18.199101	12.132734	21.267154	14.260541	11.043055	0	105.145663	56.172519	1.664769	-11.887588	5.75735	-1.308845	0.746411	0	0.457143	55	9	20	0	0	0	1	1	2	11	9	20	28	0	0	0	2	0.5091	185.0558	5	0	0	0	0	0	0	5	5	9	4	0	0	0	4	0	0	0	0	0	0	4	0	0	1	0	0	1	1	0	0	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)CNC=O
714	9.24713	9.24713	0.527245	-2.159907	0.305587	180.156	168.06	180.063388	72	0.218609	-0.393566	0.393566	0.218609	1.25	1.833333	2.083333	16.675749	10.066421	2.52189	-2.221818	2.277391	-2.455793	4.942323	-0.247576	2.305207	2.724112	162.1173	9.353371	6.290581	6.290581	5.547859	3.52943	3.52943	2.777234	2.777234	1.928512	1.928512	1.147765	1.147765	-0.24	495.619587	9.845034	3.249571	1.326677	68.642844	30.2695	18.311899	0	5.787111	0	0	0	0	0	0	0	0	0	13.213764	30.2695	0	0	0	0	24.09901	13.213764	0	0	0	0	0	0	62.845411	4.736863	0	0	0	0	110.38	37.312774	5.106527	0	0	0	0	0	0	4.736863	20.42611	4.627315	0	0	44.679468	0	-2.159907	0	-4.038009	-1.358866	0	1	12	5	6	0	1	1	0	0	0	6	5	6	2	0	1	1	1	-3.2198	36.008	0	5	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	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)(CO)O)O)O)O
715	10.381488	10.381488	0.670191	-4.83045	0.287816	260.135	247.031	260.029719	96	0.469272	-0.393566	0.469272	0.393566	1.375	1.9375	2.3125	31.204461	10.066328	2.535877	-2.249471	2.39031	-2.461905	7.458307	-0.245229	2.396973	2.674251	289.723798	12.560478	8.001504	8.895932	7.194306	4.267026	5.797322	3.383134	4.622487	2.141498	2.606947	1.312944	1.666094	-0.09	2,353.827239	13.972854	4.649267	2.976185	90.100234	34.949796	24.918781	0	5.787111	0	7.822697	4.523747	4.565048	0	0	0	0	0	6.606882	44.038591	7.822697	0	0	0	24.09901	13.213764	0	0	0	0	0	7.822697	67.525707	13.825658	0	0	0	0	156.91	45.135471	19.88463	0	0	0	0	0	0	9.26061	14.893351	19.003477	0	16.792781	36.920238	0	-2.464352	0	-4.660239	-1.705901	-4.83045	1	16	6	9	0	1	1	0	0	0	7	6	10	4	0	1	1	1	-3.1028	46.9183	0	4	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O
716	10.490826	10.490826	0.874281	-4.95722	0.241886	340.114	326.002	339.996049	120	0.469272	-0.387381	0.469272	0.387381	1.05	1.55	2	31.205996	10.066275	2.542639	-2.25074	2.409354	-2.461929	7.46074	-0.244868	2.477384	2.674029	427.663484	15.767585	9.712428	11.501283	8.840752	5.004621	8.065215	3.986903	6.465608	2.36853	3.319399	1.470845	2.16511	0.06	11,168.048706	18.10985	6.048273	5.113859	111.557624	39.630092	24.918781	0	5.787111	0	15.645394	9.047494	9.130097	0	0	0	0	0	6.606882	57.807682	15.645394	0	0	0	24.09901	13.213764	0	0	0	0	0	15.645394	72.206003	22.914454	0	0	0	0	203.44	52.958168	24.449679	0	0	0	0	0	0	13.784357	19.573646	33.641775	0	33.880474	28.750837	0	-2.663231	0	-5.380242	-2.052936	-9.815566	1	20	7	12	0	1	1	0	0	0	8	7	14	6	0	1	1	1	-2.9858	57.8286	0	3	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	0	0	2	2	0	0	0	0	0	0	C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
717	10.367703	10.367703	0.731335	-4.731574	0.287816	260.135	247.031	260.029719	96	0.469171	-0.390659	0.469171	0.390659	1.375	1.9375	2.3125	31.204461	10.066368	2.529356	-2.22359	2.377186	-2.455828	7.458292	-0.247222	2.398036	2.613201	289.723798	12.560478	8.001504	8.895932	7.194306	4.267026	5.797322	3.381003	4.620356	2.155544	2.640965	1.305666	1.646782	-0.09	2,366.861314	13.972854	4.649267	2.976185	90.100234	34.949796	18.311899	0	5.787111	0	7.822697	4.523747	4.565048	0	0	0	0	0	13.213764	44.038591	7.822697	0	0	0	24.09901	13.213764	0	0	0	0	0	7.822697	67.525707	13.825658	0	0	0	0	156.91	45.135471	19.88463	0	0	0	0	0	0	9.26061	14.893351	19.070572	0	16.789516	36.749743	0	-2.358786	0	-4.758013	-1.705901	-4.731574	1	16	6	9	0	1	1	0	0	0	7	6	10	4	0	1	1	1	-3.1028	46.9183	0	4	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O
718	11.681629	11.681629	0.316555	-1.602933	0.25933	306.315	284.139	306.142701	122	0.319967	-0.480086	0.480086	0.319967	1.380952	2.047619	2.619048	16.544211	9.995908	2.422702	-2.34915	2.158331	-2.59822	5.877438	-0.191647	2.458249	2.307701	365.515105	15.991199	11.513235	11.513235	9.879117	6.760636	6.760636	4.969584	4.969584	3.333986	3.333986	1.994684	1.994684	-1.1	33,577.22763	17.950251	8.368802	4.987046	121.25106	30.89664	24.35374	6.227901	5.783245	0	5.969305	14.905863	0	0	0	6.420822	19.3864	0	6.606882	34.752047	11.75255	0	5.316789	5.733667	49.844106	13.151638	0	0	11.050456	0	0	0	75.911939	14.325937	0	19.262465	0	0	162.34	48.941073	19.802129	0	25.807221	0	0	0	0	5.316789	20.683585	5.156965	0	22.190569	39.393177	5.345883	-1.758254	-0.90898	-3.753547	-0.165812	0	0.833333	21	7	9	0	1	1	0	0	0	8	6	9	8	0	1	1	1	-2.8337	70.2323	1	3	3	0	0	0	0	1	1	2	1	0	0	0	1	1	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	2	0	C(CCNC1C(=O)C(C(C(O1)CO)O)O)CC(C(=O)O)N
719	11.854129	11.854129	0.233761	-4.799364	0.150852	386.294	363.11	386.109032	146	0.469171	-0.480086	0.480086	0.469171	1.36	2	2.56	31.204462	9.995843	2.434704	-2.35637	2.361882	-2.599571	7.458303	-0.190889	2.515716	2.449081	512.124352	19.198306	13.224159	14.118586	11.525563	7.498231	9.028528	5.573353	6.812706	3.561018	4.046439	2.152083	2.493199	-0.95	157,883.809478	22.09158	9.666158	7.440441	142.70845	35.576936	24.35374	6.227901	5.783245	0	13.792002	19.42961	4.565048	0	0	6.420822	19.3864	0	6.606882	48.521138	19.575247	0	5.316789	5.733667	49.844106	13.151638	0	0	11.050456	0	0	7.822697	80.592235	23.414733	0	19.262465	0	0	208.87	56.76377	24.367177	12.965578	12.841643	0	0	0	0	9.840536	25.363881	20.102572	0	39.7329	30.736786	5.346432	-1.938958	-0.973412	-4.914358	-0.487043	-4.799364	0.833333	25	8	12	0	1	1	0	0	0	9	7	13	10	0	1	1	1	-2.7167	81.1426	1	2	2	0	0	0	0	1	1	2	1	0	0	0	1	1	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	1	1	0	0	0	0	2	0	C(CCNC1C(=O)C(C(C(O1)COP(=O)(O)O)O)O)CC(C(=O)O)N
720	10.413047	10.413047	0.68669	-2.840463	0.31423	194.139	184.059	194.042653	76	0.36677	-0.477181	0.477181	0.36677	1.461538	2	2.230769	16.685214	10.060424	2.580183	-2.194217	2.285373	-2.49192	5.763769	-0.239123	2.306209	2.872623	217.028307	10.223615	6.491722	6.491722	5.930575	3.53738	3.53738	2.7759	2.7759	1.922731	1.922731	1.127168	1.127168	-0.73	710.312257	10.3515	3.201116	1.403341	72.804367	30.2695	18.311899	0	0	5.787111	5.969305	0	4.794537	0	0	0	0	0	6.606882	35.064037	5.969305	0	0	0	24.09901	6.606882	0	0	0	0	0	0	62.207835	9.5314	0	0	0	0	127.45	36.675198	4.794537	0	0	0	0	0	0	4.736863	25.532637	4.390046	0	10.413047	44.335772	0	-4.650648	0	-4.884861	-0.68669	0	0.833333	13	5	7	0	1	1	0	0	0	6	5	7	2	0	1	1	1	-3.1275	36.558	1	4	3	0	0	0	0	1	1	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	0	0	0	0	0	0	0	0	C(C1C(C(C(O1)(C(=O)O)O)O)O)O
721	9.553611	9.553611	0.55787	-1.257037	0.485984	116.072	112.04	116.010959	44	0.328066	-0.478071	0.478071	0.328066	1	1.25	1.375	16.370461	10.498585	1.875238	-1.739024	1.69946	-1.912037	5.891318	-0.133714	1.613568	3.668626	118.973737	6.568914	3.865624	3.865624	3.625898	1.766145	1.766145	1.009809	1.009809	0.368487	0.368487	0.142577	0.142577	-1.32	40.339204	6.68	2.787964	4.68	45.055986	10.213055	0	0	0	0	11.938611	0	9.589074	0	0	0	0	12.15204	0	19.802129	11.938611	0	0	0	0	0	12.15204	0	0	0	0	0	22.151665	9.589074	0	0	12.15204	0	74.6	11.938611	9.589074	0	12.15204	0	0	0	0	0	10.213055	0	0	19.107222	15.624444	0	-2.514074	0	1.115741	0	0	0	8	2	4	0	0	0	0	0	0	2	2	4	2	0	0	0	0	-0.2882	24.4116	2	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(=CC(=O)O)C(=O)O
722	9.926473	9.926473	0.930941	-4.682616	0.395191	186.056	179	185.992939	66	0.469185	-0.479261	0.479261	0.469185	1.545455	2	2.272727	31.204461	10.395573	2.19992	-2.060706	2.350211	-2.241457	7.458308	-0.147754	1.80443	3.720985	182.124708	9.068914	5.24527	6.139697	4.827186	2.436677	3.966974	1.640379	2.879731	0.685639	1.17106	0.238985	0.574379	-0.46	140.745514	10.54	3.795131	5.959287	61.470748	19.999878	0	6.103966	0	0	13.792002	4.523747	9.359585	0	0	0	0	0	6.606882	33.883211	13.792002	0	0	0	6.103966	6.606882	0	0	0	0	0	7.822697	38.680032	13.883333	0	0	0	0	124.29	26.502851	9.359585	0	0	0	0	0	0	4.523747	19.999878	13.614714	0	25.899522	16.417771	0	-1.598657	0	-1.914236	-0.930941	-4.682616	0.666667	11	4	7	0	0	0	0	0	0	4	4	8	4	0	0	0	0	-1.4588	31.6387	1	1	1	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	1	1	0	0	0	0	0	0	C(C(C(=O)O)O)OP(=O)(O)O
723	9.967095	9.967095	0.176111	-0.950509	0.486938	145.202	130.082	145.110279	60	0.078358	-0.550168	0.550168	0.078358	1.4	1.9	2.2	16.365145	10.270487	2.042124	-2.23126	1.951172	-2.357657	5.635168	-0.870061	1.59291	3.290618	115.264739	8.198671	6.885031	6.885031	4.416502	3.41967	3.41967	3.489493	3.489493	1.209835	1.209835	0.697736	0.697736	-0.57	81.238399	9.43	3.562154	7.43	61.854465	14.384095	0	0	0	0	0	0	0	0	0	0	6.420822	12.390127	27.687772	14.384095	5.969305	0	0	0	12.841643	27.687772	0	0	5.106527	0	0	0	38.140108	4.794537	0	12.841643	0	0	40.13	5.969305	9.901065	6.420822	6.420822	11.027787	0	0	21.143016	0	0	0.812778	0	9.967095	9.967095	0	-0.950509	0	0.876343	0.882917	6.11095	0.857143	10	0	3	0	0	0	0	0	0	2	0	3	4	0	0	0	0	-0.7773	37.1404	1	0	0	0	0	0	0	1	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	1	0	0	0	0	C[N+](C)(C)CCCC(=O)[O-]
724	12.680281	12.680281	0.022806	-5.568351	0.037258	895.736	845.336	895.222199	324	0.480708	-0.385538	0.480708	0.385538	1.035088	1.701754	2.350877	32.166581	9.868617	2.500427	-2.295616	2.609048	-2.461777	8.131709	-0.870027	3.636961	1.460985	1,860.450398	42.984552	31.642733	35.142511	26.201545	17.051951	22.558736	14.407271	19.795327	7.974667	12.008726	5.064955	8.614443	-2.48	444,571,991,069.8496	48.885915	20.185065	15.900852	330.578038	55.37384	36.259886	22.808218	11.814359	0	23.468091	32.521953	28.64708	4.310631	0	25.609359	0	43.519822	47.228856	84.967224	69.141353	0	30.152612	5.41499	63.753706	65.47757	12.65464	0	16.367245	5.817863	0	35.229976	154.878172	50.697492	5.41499	39.33784	12.65464	11.163878	363.63	84.554972	57.865458	41.607352	12.173675	46.432234	13.847474	0	21.143016	34.419891	19.518025	62.885039	1.113847	87.650328	26.439247	4.267653	-1.065912	0	-5.720071	1.383788	-10.287253	0.714286	57	10	25	0	1	1	0	2	2	19	9	29	23	0	1	1	3	-0.8489	199.2315	0	2	2	1	4	0	0	0	0	3	3	0	0	5	2	1	0	0	0	0	0	2	1	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	3	3	0	1	1	0	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)CCC[N+](C)(C)C)O
725	5.881173	5.881173	0.436728	-0.436728	0.597604	290.832	284.784	287.860066	72	0.069267	-0.119664	0.119664	0.069267	0.333333	0.416667	0.5	35.504998	9.972831	2.463959	-2.372857	2.392672	-2.515578	6.447464	0.543982	2.081572	2.760252	103.587975	9.464102	5.731888	10.267462	5.464102	3.309307	5.927922	2.666558	5.690274	1.825253	5.85671	1.05381	3.381373	1.74	416.314365	11.81278	4.506209	2.0439	101.377728	0	0	0	0	0	0	0	0	0	69.605639	0	0	0	32.262527	0	69.605639	0	0	0	32.262527	0	0	0	0	0	0	69.605639	32.262527	0	0	0	0	0	0	32.262527	0	0	0	0	0	0	0	0	69.605639	0	35.287037	0	-2.62037	0	0	0	0	0	0	1	12	0	0	1	0	1	0	0	0	0	0	6	0	1	0	1	1	3.6444	57.846	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6	0	0	0	0	0	0	0	0	0	0	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl
726	5.833673	5.833673	0.33179	-0.420525	0.579911	254.371	249.331	251.883389	64	0.086735	-0.119357	0.119357	0.086735	1	1.545455	2.090909	35.503216	10.060245	2.351896	-2.273824	2.350114	-2.356995	6.443427	0.751028	1.971898	2.827773	177.811456	8.593858	5.276574	9.056218	5.036581	2.972537	5.096245	2.286594	4.705082	1.469886	4.299991	0.825108	2.407098	1.19	256.346785	10.272034	3.932119	2.104744	90.384859	0	0	0	0	0	0	0	0	0	46.40376	11.60094	6.07602	5.032286	21.508351	0	58.004699	0	0	0	21.508351	0	11.108306	0	0	0	0	58.004699	21.508351	0	0	0	11.108306	0	0	10.754176	0	10.754176	5.032286	0	0	6.07602	0	0	58.004699	0	28.972346	0	-1.039136	0	0	0	1.622346	0	0	0.666667	11	0	0	1	0	1	0	0	0	0	0	5	0	0	0	0	1	3.5523	52.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	2	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	C1=C(C(C(C(C1Cl)Cl)Cl)Cl)Cl
727	9.896806	9.896806	0.120694	-4.551659	0.355817	170.057	163.001	169.998025	60	0.469182	-0.38318	0.469182	0.38318	1.6	2.1	2.4	31.204461	10.438906	2.152264	-2.043436	2.348949	-2.146614	7.458302	-0.115774	1.810779	3.550749	149.071918	8.198671	4.875407	5.769834	4.454507	2.289306	3.819603	1.489773	2.729126	0.570554	1.055975	0.212746	0.55967	-0.26	99.592822	9.74	3.798894	5.869199	56.676515	19.687888	6.103966	6.286161	0	0	7.822697	4.523747	4.565048	0	0	0	0	0	6.606882	28.776683	14.108858	0	0	0	6.103966	6.606882	0	0	0	0	0	7.822697	33.890359	13.883333	0	0	0	0	104.06	20.533545	9.359585	6.286161	0	0	0	0	0	4.523747	14.893351	13.664213	0	25.686559	8.384861	0	0	0	-1.358356	-0.686728	-4.551659	0.666667	10	3	6	0	0	0	0	0	0	4	3	7	4	0	0	0	0	-1.3445	30.0669	0	1	1	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	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C(C(C=O)O)OP(=O)(O)O
728	11.768776	11.768776	0.035168	-5.319139	0.228822	443.202	428.082	443.02433	156	0.480704	-0.387419	0.480704	0.387419	1.285714	1.964286	2.607143	31.27025	10.128441	2.455444	-2.174095	2.573036	-2.332726	7.602404	-0.050284	3.06068	1.790051	1,032.428332	20.853007	13.592834	15.381688	12.877629	7.35942	10.385162	5.659081	8.488742	3.687643	5.839359	2.568217	4.167382	-1.71	1,122,914.608335	21.009821	7.274434	4.309961	153.922462	40.347799	23.959076	11.744602	5.948339	0	21.204661	13.885384	14.114075	9.29461	0	0	0	0	12.934202	47.594628	32.757611	0	19.519035	0	24.5398	12.340549	16.681124	0	11.292934	5.948339	0	15.645394	69.331106	22.701338	0	6.227901	11.121857	11.163878	252.57	52.351343	29.0311	17.112217	0	10.89442	0	0	0	23.786314	20.257354	36.629333	0	47.971627	20.28223	4.646403	-0.233358	0	-4.828168	-0.865726	-10.49123	0.5	28	8	16	0	1	1	0	2	2	12	7	18	6	0	1	1	3	-2.4527	87.3911	0	2	2	1	4	1	0	0	0	0	0	0	0	3	1	1	1	0	0	0	0	0	1	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N
729	12.254929	12.254929	0.011014	-5.531976	0.139551	587.328	564.144	587.066588	212	0.483059	-0.387419	0.483059	0.387419	1.105263	1.789474	2.473684	31.270371	10.021637	2.486249	-2.340997	2.611198	-2.542215	7.607634	-0.226257	3.345601	1.398276	1,366.44955	28.153972	19.074194	20.863048	17.598662	10.59099	13.58188	8.226969	11.223407	5.55433	8.15479	3.708286	5.866221	-2.16	149,044,923.091536	28.838047	10.432776	5.725265	210.289129	50.404305	42.270976	23.817874	5.948339	0	21.204661	23.203668	14.114075	9.29461	0	0	6.923737	0	12.934202	66.969418	38.540856	0	19.519035	0	56.065463	12.340549	16.681124	0	11.292934	5.948339	0	15.645394	105.03592	36.756485	0	13.151638	11.121857	11.163878	308.33	82.736514	48.932104	17.112217	0	17.818157	0	0	0	28.310061	15.207393	49.088236	0	53.072906	40.199392	4.56922	-1.2075	0	-12.819741	0.18434	-10.975741	0.625	38	9	20	0	2	2	0	2	2	17	8	22	8	0	2	2	4	-3.3927	117.6129	0	4	4	1	4	1	0	0	0	1	1	0	0	3	1	1	1	0	0	0	0	0	1	0	0	1	0	2	0	0	0	1	0	1	1	0	0	0	0	0	0	2	2	0	0	0	0	0	0	CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O
730	12.285217	12.285217	0.020331	-5.594428	0.120097	605.343	580.143	605.077153	220	0.483058	-0.393567	0.483058	0.393567	1	1.666667	2.333333	31.270372	9.995068	2.493176	-2.39124	2.611688	-2.584579	7.607628	-0.280111	3.379396	1.394372	1,337.358818	28.861078	19.34483	21.133684	18.136667	10.881507	13.872397	8.439745	11.436183	5.770009	8.370469	3.869168	6.027102	-1.91	253,378,350.281317	30.05789	11.164327	6.223868	215.716075	60.617359	48.374942	18.034629	5.948339	0	21.204661	18.409131	14.114075	9.29461	0	0	0	0	19.541084	72.387936	32.757611	0	19.519035	0	55.245693	18.947431	16.681124	0	11.292934	5.948339	0	15.645394	122.176578	31.961948	0	6.227901	11.121857	11.163878	331.72	89.664118	49.244094	17.112217	0	10.89442	0	0	0	28.310061	20.313921	49.133977	0	41.530125	59.25289	4.544021	-0.277867	0	-14.943666	-1.884745	-11.076957	0.6875	39	11	21	0	2	2	0	2	2	18	10	23	9	0	2	2	4	-4.6285	120.0245	0	6	6	1	4	1	0	0	0	0	0	0	0	3	1	1	1	0	0	0	0	0	1	0	0	1	0	2	0	0	0	1	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N
731	12.123895	12.123895	0.24307	-5.94753	0.107043	683.139	664.995	682.923321	228	0.489543	-0.385538	0.489543	0.385538	0.95	1.525	2.1	31.298568	10.127987	2.514076	-2.232739	2.662704	-2.35625	7.662044	-0.050093	3.230332	1.911784	1,560.529246	30.474327	18.725605	23.197741	17.976294	9.597517	17.144445	7.329501	14.531753	4.330679	10.319501	3.137992	7.965221	-1.26	126,720,708.440718	33.244619	11.436886	8.869551	218.29463	54.814918	23.959076	11.744602	5.948339	0	44.672753	18.409131	27.80922	17.915873	0	0	0	0	12.934202	88.901901	56.225703	0	19.519035	0	24.5398	12.340549	16.681124	0	11.292934	5.948339	0	39.113486	83.798225	49.541493	0	6.227901	11.121857	11.163878	392.16	81.767774	47.406541	11.163878	0	10.89442	0	0	0	36.931324	30.044177	83.359028	0	84.976181	10.765334	3.942145	-0.431806	0	-7.315645	-1.370367	-28.897091	0.5	40	11	25	0	1	1	0	2	2	17	10	30	12	0	1	1	3	-2.1017	120.122	0	1	1	1	4	1	0	0	0	0	0	0	0	3	1	1	1	0	0	0	0	0	1	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	5	2	0	0	0	0	0	0	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N
732	11.09448	11.09448	0.255523	-5.046366	0.466009	314.211	294.051	314.068426	112	0.480916	-0.302318	0.480916	0.302318	1.105263	1.684211	2.157895	31.270248	10.115615	2.312707	-2.107469	2.569353	-1.942926	7.602402	0.190674	2.116666	4.161346	431.159122	15.104448	11.145082	12.933936	8.517456	5.548946	8.574688	4.207175	7.036836	1.97028	4.121996	1.122277	2.649054	-0.26	5,113.866235	18.74	8.12204	12.5148	112.353537	14.680235	0	0	0	0	15.645394	4.523747	9.130097	4.310631	0	23.298249	33.612855	0	6.606882	32.64471	15.645394	0	0	0	33.612855	6.606882	23.298249	0	0	0	0	15.645394	21.287117	17.964475	0	33.612855	23.298249	0	113.29	15.645394	9.130097	6.606882	0	18.414748	5.573105	6.07602	20.771212	14.910399	14.680235	29.526477	0	25.761337	0	2.145956	0	0	5.23693	5.551539	-9.777795	0.6	19	3	7	0	0	0	0	0	0	4	3	9	8	0	0	0	0	2.9054	71.3284	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	0	2	1	0	0	0	0	0	0	CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C
733	11.323218	11.323218	0.264758	-5.078749	0.20843	450.449	414.161	450.193627	168	0.480916	-0.302318	0.480916	0.302318	0.724138	1.137931	1.551724	31.27025	10.04617	2.312966	-2.107921	2.569554	-1.943315	7.602419	0.190666	2.514551	4.19825	710.341358	22.501789	18.12821	19.917064	13.30515	9.6499	12.675642	7.385479	10.21514	4.033229	6.184945	2.41888	3.945656	-0.78	595,304.915885	28.22	14.264502	18.957862	174.623752	14.680235	0	0	0	0	15.645394	4.523747	9.130097	4.310631	0	46.596499	73.143616	0	6.606882	32.64471	15.645394	0	0	0	73.143616	6.606882	46.596499	0	0	0	0	15.645394	21.287117	17.964475	0	73.143616	46.596499	0	113.29	15.645394	14.023508	6.606882	0	44.098034	16.719314	6.07602	6.923737	54.757388	9.786823	30.117658	0	26.235184	0	5.030417	0	0	14.14661	10.099959	-9.85205	0.6	29	3	7	0	0	0	0	0	0	4	3	9	14	0	0	0	0	6.3584	117.3104	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	0	2	1	0	0	0	0	0	0	CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C
734	10.664907	10.664907	0.58662	-1.733519	0.318407	178.14	168.06	178.047738	70	0.337771	-0.455045	0.455045	0.337771	1.25	1.833333	2.333333	16.580614	10.001948	2.426674	-2.324678	2.153611	-2.560878	5.759725	-0.206064	2.075422	2.700156	178.877124	9.300965	6.121859	6.121859	5.574586	3.431698	3.431698	2.583935	2.583935	1.743287	1.743287	0.980004	0.980004	-0.69	454.517504	9.398417	3.35931	1.415744	68.010133	25.162973	12.207933	12.207933	0	0	5.969305	0	4.794537	0	0	0	0	0	6.606882	29.95751	5.969305	0	0	0	24.415866	6.606882	0	0	0	0	0	0	57.418162	9.5314	0	0	0	0	107.22	36.992053	4.794537	0	0	0	0	0	0	4.736863	20.42611	4.381481	0	10.664907	35.501667	0	-1.035324	0	-5.926111	-0.58662	0	0.833333	12	4	6	0	1	1	0	0	0	6	4	6	1	0	1	1	1	-3.0132	34.9862	0	4	4	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	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C1C(C(C(C(=O)O1)O)O)O)O
735	10.638235	10.638235	0.906505	-5.067891	0.250343	340.114	326.002	339.996049	120	0.471522	-0.387497	0.471522	0.387497	0.9	1.45	1.9	31.205997	9.995002	2.465357	-2.39278	2.412813	-2.585861	7.460881	-0.279483	2.253274	2.756391	412.17061	15.715178	9.660022	11.448876	8.905484	5.042257	8.10285	3.897032	6.328357	2.316687	3.284518	1.447173	2.233358	0.06	10,610.666778	18.10985	6.443999	5.448449	111.557624	39.630092	24.415866	6.290027	0	0	15.645394	9.047494	9.130097	0	0	0	0	0	6.606882	57.807682	15.645394	0	0	0	30.705892	6.606882	0	0	0	0	0	15.645394	72.206003	22.914454	0	0	0	0	203.44	52.958168	24.449679	0	0	0	0	0	0	9.047494	24.310509	33.938511	0	34.143979	28.37337	0	0	0	-9.319487	-0.906505	-9.952091	1	20	7	12	0	1	1	0	0	0	8	7	14	5	0	1	1	1	-2.9874	57.8066	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O
736	10.100084	10.100084	0.021296	-1.109954	0.456092	146.146	136.066	146.069142	58	0.319983	-0.480086	0.480086	0.319983	1.5	2	2.3	16.367581	10.152846	2.108175	-2.014369	1.918811	-2.308482	5.764682	-0.138253	1.820357	3.49073	145.82849	8.146264	5.409975	5.409975	4.536581	2.80434	2.80434	1.949719	1.949719	1.018939	1.018939	0.421236	0.421236	-1.1	111.041752	8.9	3.837557	3.848566	57.996079	16.573862	6.041841	0	5.90718	0	5.969305	9.589074	0	0	0	0	6.420822	6.420822	0	14.695602	11.876485	0	0	11.467335	18.883484	0	0	0	11.467335	0	0	0	23.024853	9.589074	0	12.841643	0	0	106.41	17.918326	9.589074	12.841643	0	0	0	0	0	0	16.573862	0	0	20.134781	8.217769	9.810922	-1.640787	-0.979167	0.123148	0	0	0.6	10	5	5	0	0	0	0	0	0	3	3	5	4	0	0	0	0	-1.3362	34.0396	1	0	0	0	0	0	0	1	1	2	1	0	0	0	0	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	1	0	0	0	0	0	C(CC(=O)N)C(C(=O)O)N
737	9.199537	9.199537	0.470231	-1.346713	0.28844	179.172	166.068	179.079373	72	0.172501	-0.393567	0.393567	0.172501	1.166667	1.75	2.25	16.627684	9.979639	2.408906	-2.376559	2.171234	-2.613017	4.899291	-0.248306	2.075422	2.634409	150.118984	9.300965	6.368311	6.368311	5.574586	3.637144	3.637144	2.806207	2.806207	1.948613	1.948613	1.117618	1.117618	-0.24	454.517504	9.845034	3.648916	1.581759	69.188501	30.89664	18.311899	6.290027	0	0	0	0	0	0	0	0	0	0	12.648723	25.162973	0	0	0	5.733667	30.643767	6.606882	0	0	5.733667	0	0	0	57.676758	4.736863	0	0	0	0	116.17	37.250649	10.213055	0	0	0	0	0	0	0	20.683585	4.700926	0	0	36.064752	5.262471	0	-1.039074	-4.852176	-0.470231	0	1	12	6	6	0	1	1	0	0	0	6	5	6	1	0	1	1	1	-3.255	37.9546	0	4	4	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	0	0	0	0	0	0	0	0	0	0	0	0	C(C1C(C(C(C(O1)O)N)O)O)O
738	10.558253	10.558253	0.64686	-4.834179	0.287306	259.151	245.039	259.045703	96	0.471483	-0.393567	0.471483	0.393567	1.3125	1.875	2.3125	31.204463	9.979518	2.446399	-2.395169	2.396622	-2.617944	7.458501	-0.242495	2.170172	2.747846	279.702101	12.508072	8.079235	8.973662	7.259037	4.379796	5.910092	3.380021	4.571993	2.169518	2.651928	1.333579	1.794488	-0.09	2,224.426041	13.972854	5.046296	3.201491	90.645891	35.576936	18.311899	6.290027	0	0	7.822697	4.523747	4.565048	0	0	0	0	0	12.648723	38.932064	7.822697	0	0	5.733667	30.643767	6.606882	0	0	5.733667	0	0	7.822697	62.357054	13.825658	0	0	0	0	162.7	45.073346	14.778103	0	0	0	0	0	0	4.523747	25.363881	19.544295	0	17.091002	27.570328	5.352054	0	-1.32831	-5.776107	-0.64686	-4.834179	1	16	7	9	0	1	1	0	0	0	7	6	10	3	0	1	1	1	-3.138	48.8649	0	3	3	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	0	0	0	0	1	1	0	0	0	0	0	0	C(C1C(C(C(C(O1)OP(=O)(O)O)N)O)O)O
739	12.650837	12.650837	0.019224	-5.587784	0.037294	879.625	839.305	879.131253	314	0.480708	-0.481002	0.481002	0.480708	1.071429	1.75	2.410714	32.16658	9.868617	2.500254	-2.295613	2.608987	-2.461769	8.135748	-0.137044	3.640959	1.481921	1,911.171661	42.061903	29.291468	32.791246	25.91094	15.85207	21.358856	12.237046	17.572129	7.292508	11.221069	4.585887	8.012663	-3.23	348,992,893,478.4764	47.147421	19.957425	14.612594	320.144502	55.997336	36.259886	17.692941	16.929636	0	29.437397	37.31649	28.64708	4.310631	0	31.685379	6.07602	30.678179	25.961906	90.385258	75.110659	0	30.152612	5.41499	57.332884	37.789798	24.80668	0	16.367245	5.817863	0	35.229976	133.783201	55.492029	5.41499	32.917019	24.80668	11.163878	400.93	95.639554	62.659995	48.66575	0	35.059645	19.923495	0	0	34.419891	24.624552	61.92024	0.84214	97.414082	34.307688	4.197487	-2.499096	0	-5.118316	0.210948	-16.441841	0.576923	56	11	26	0	1	1	0	2	2	20	10	30	22	0	1	1	3	-1.3044	188.4909	1	2	2	1	4	0	0	1	1	4	3	0	0	4	2	1	0	0	0	0	0	2	1	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	3	3	0	0	1	0	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=CCC(=O)O)O
740	9.848194	9.848194	0.041759	-0.923796	0.497955	131.131	122.059	131.058243	52	0.302915	-0.48123	0.48123	0.302915	1.777778	2.333333	2.666667	16.365169	10.178308	2.018632	-1.96822	1.895761	-2.216251	5.675424	-0.136712	1.825885	3.264771	112.770735	7.276021	4.909975	4.909975	4.163902	2.591902	2.591902	1.732351	1.732351	0.866329	0.866329	0.358183	0.358183	-0.9	78.513045	8.1	4.026688	4.96294	52.656188	15.634732	6.286161	0	0	0	5.969305	4.794537	0	0	0	0	6.420822	6.420822	6.041841	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	80.39	12.011146	9.589074	12.841643	6.286161	0	0	0	0	0	10.840195	0	0	19.64763	8.086397	5.089861	-0.923796	-0.623981	0.723889	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	1	1	2	1	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	0	0	0	0	0	0	C(CC(=O)O)C(C=O)N
741	9.787862	9.787862	0.063194	-0.947917	0.57742	132.115	124.051	132.042259	52	0.302856	-0.48123	0.48123	0.302856	1	1.333333	1.555556	16.369119	10.231107	1.990167	-1.885173	1.930691	-1.982462	5.694035	-0.138135	1.628674	3.102826	104.126402	7.276021	4.832244	4.832244	4.125898	2.562569	2.562569	1.64103	1.64103	0.781284	0.781284	0.39084	0.39084	-1.06	65.146951	7.94	3.884109	6.94	52.110531	10.213055	0	0	0	0	11.938611	9.589074	0	0	0	0	6.420822	12.841643	0	19.802129	11.938611	0	0	0	19.262465	0	0	0	0	0	0	0	22.151665	9.589074	0	19.262465	0	0	74.6	11.938611	9.589074	19.262465	0	0	0	0	0	0	10.213055	0	0	19.575724	16.066869	0	-1.895833	0	0.086574	0	0	0.6	9	2	4	0	0	0	0	0	0	2	2	4	4	0	0	0	0	0.3259	29.1226	2	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(CC(=O)O)CC(=O)O
742	12.653472	12.653472	0.020764	-5.584856	0.046852	881.641	839.305	881.146903	316	0.480708	-0.48123	0.48123	0.480708	1.017857	1.696429	2.357143	32.16658	9.868617	2.500309	-2.295615	2.609014	-2.461773	8.13171	-0.137516	3.640959	1.473411	1,864.216584	42.061903	29.550981	33.050759	25.91094	16.175367	21.682152	12.537079	17.925135	7.536374	11.570434	4.751171	8.300658	-2.97	348,992,893,478.4764	47.405666	20.135367	14.758443	320.834105	55.997336	36.259886	22.808218	11.814359	0	29.437397	37.31649	28.64708	4.310631	0	25.609359	6.420822	43.519822	19.541084	90.385258	75.110659	0	30.152612	5.41499	70.174528	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	133.783201	55.492029	5.41499	45.758662	12.65464	11.163878	400.93	90.524277	62.659995	66.622671	0	28.983625	13.847474	0	0	34.419891	24.624552	61.943232	0.928946	97.585625	34.579896	4.207194	-2.334096	0	-6.916616	0.272713	-16.433561	0.653846	56	11	26	0	1	1	0	2	2	20	10	30	23	0	1	1	3	-1.0804	188.5849	1	2	2	1	4	0	0	1	1	4	3	0	0	4	2	1	0	0	0	0	0	2	1	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	3	3	0	0	1	0	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)CCCC(=O)O)O
743	11.503714	11.503714	0.025619	-1.219679	0.263437	307.328	290.192	307.083806	114	0.322471	-0.480086	0.480086	0.322471	1.2	1.8	2.25	32.116867	10.136074	2.204004	-2.157158	1.968317	-2.487973	7.798558	-0.138629	2.384622	4.208861	389.189219	15.706742	10.535112	11.429539	9.272963	5.656453	6.288909	3.897623	4.262771	2.247729	2.612877	1.1566	1.41371	-1.81	13,668.655737	18.19	9.150714	7.586611	119.852968	26.580299	18.628438	0	11.814359	0	11.938611	19.178149	0	12.628789	0	0	6.420822	12.173675	0	29.391204	36.381759	0	10.633577	5.733667	24.925325	12.29761	0	0	16.367245	0	0	12.628789	58.347316	19.178149	0	12.841643	0	0	158.82	42.381408	19.178149	18.594497	0	0	0	0	0	23.262366	15.946722	0	3.87378	43.742118	21.366247	5.229708	-3.704066	-2.150672	-0.234962	-0.566597	0	0.6	20	6	9	0	0	0	0	0	0	6	6	10	9	0	0	0	0	-2.2061	71.2744	2	0	0	0	0	0	0	2	2	4	2	0	0	0	2	1	0	1	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	C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
744	11.664207	11.664207	0.070784	-1.218088	0.205874	339.395	322.259	339.055877	120	0.322471	-0.480086	0.480086	0.322471	1.238095	1.857143	2.333333	33.09111	10.136072	2.2148	-2.166377	2.073828	-2.490112	8.682069	-0.138629	2.408429	4.345457	406.254271	16.413849	10.94336	12.654284	9.772963	5.811475	7.849419	4.010814	5.376943	2.306357	3.235975	1.219935	2.050928	-1.46	22,029.903797	19.54	10.293332	9.153092	129.37604	26.580299	18.628438	0	11.814359	0	11.938611	19.178149	0	0	11.660802	10.793898	6.420822	12.173675	0	29.391204	46.20767	0	10.633577	5.733667	24.925325	12.29761	0	0	16.367245	0	0	22.4547	58.347316	19.178149	0	12.841643	0	0	158.82	42.381408	19.178149	18.594497	0	10.793898	0	0	0	22.294379	15.946722	0	3.868701	44.131741	21.552498	5.254633	-3.505642	-2.116025	-0.230094	-0.563164	0.996242	0.6	21	6	9	0	0	0	0	0	0	7	6	11	10	0	0	0	0	-1.5579	78.8654	2	0	0	0	0	0	0	2	2	4	2	0	0	0	2	1	0	1	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	C(CC(=O)NC(CSS)C(=O)NCC(=O)O)C(C(=O)O)N
745	11.728251	11.728251	0.149591	-4.735403	0.178569	386.384	370.256	386.033345	138	0.322471	-0.739256	0.739256	0.322471	1.208333	1.791667	2.25	33.14982	10.136072	2.229355	-2.183133	2.10836	-2.492941	8.694505	-0.138631	2.447114	4.724978	592.381337	18.913849	12.12914	13.762133	10.91941	6.295567	9.206251	4.407814	7.725198	2.4442	4.476565	1.296774	2.74248	-1.9	64,464.317393	22.1	10.066734	10.7642	139.849609	31.133049	27.778578	0	11.814359	0	11.938611	19.178149	8.417797	0	0	0	17.21472	12.173675	0	42.36175	43.697008	0	10.633577	5.733667	24.925325	12.29761	0	0	16.367245	0	0	10.793898	71.317863	28.328289	0	12.841643	0	0	216.02	57.284402	32.148696	23.635541	0	0	0	0	5.316789	5.316789	15.946722	31.761762	0	44.290354	21.054938	5.203308	-5.166111	-2.793464	-0.608534	-0.773925	-4.884994	0.6	24	6	12	0	0	0	0	0	0	9	5	14	11	0	0	0	0	-2.9425	79.5766	2	0	0	0	0	0	0	2	2	4	2	0	0	0	2	1	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	C(CC(=O)NC(CSS(=O)(=O)[O-])C(=O)NCC(=O)O)C(C(=O)O)N
746	11.748659	11.748659	0.03848	-4.485403	0.159569	387.392	370.256	387.040621	138	0.322471	-0.480086	0.480086	0.322471	1.166667	1.75	2.208333	33.14982	10.136072	2.241384	-2.169723	2.109936	-2.492902	8.694841	-0.138631	2.447114	4.724978	592.381337	18.913849	12.168105	13.801098	10.91941	6.311475	9.253974	4.427297	7.822612	2.448792	4.517894	1.299425	2.766341	-1.9	64,464.317393	22.1	10.066734	10.7642	139.849609	26.580299	18.628438	0	11.814359	0	21.08875	23.730899	0	8.417797	0	0	17.21472	12.173675	0	42.36175	43.697008	0	10.633577	5.733667	24.925325	12.29761	0	0	16.367245	0	0	10.793898	71.317863	28.328289	0	12.841643	0	0	213.19	57.284402	27.595946	23.635541	0	0	0	0	5.316789	5.316789	20.499472	30.049387	0	44.343331	21.120068	5.211573	-5.034815	-2.743464	-0.580563	-0.7583	-4.523883	0.6	24	7	12	0	0	0	0	0	0	8	6	14	11	0	0	0	0	-2.5999	81.428	2	0	0	0	0	0	0	2	2	4	2	0	0	0	2	1	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	C(CC(=O)NC(CSS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
747	12.069607	12.069607	0.02778	-1.199373	0.091348	434.563	400.291	434.231139	168	0.319983	-0.480086	0.480086	0.319983	0.965517	1.655172	2.275862	32.116868	10.135964	2.206072	-2.165094	1.969874	-2.498899	7.798563	-0.138481	2.695901	3.963069	522.541944	22.070703	16.614996	17.509423	13.810968	9.651755	10.284211	6.453172	6.818321	3.917236	4.282385	2.184299	2.441409	-1.89	1,228,742.979306	27.11	17.009842	14.720436	176.052944	37.841017	12.083682	0	17.721539	0	5.969305	19.178149	0	12.628789	0	0	45.317556	18.718432	6.544756	24.284676	36.319634	0	21.267154	11.467335	44.18779	38.476636	0	0	32.734489	0	0	12.628789	79.357689	19.178149	0	32.104108	0	0	188.67	29.867346	19.178149	31.046433	13.089513	32.351978	0	0	0	33.895944	16.573862	0	4.016868	46.26606	19.501852	10.733225	-2.569675	-2.077527	2.574784	2.609968	0	0.764706	29	9	11	0	0	0	0	0	0	8	8	12	17	0	0	0	0	-2.4559	112.4234	1	0	0	0	0	0	0	1	1	4	3	0	0	0	4	2	0	1	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6	0	C(CCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CN
748	9.243056	9.243056	0.277778	-0.967593	0.421171	75.067	70.027	75.032028	30	0.316756	-0.480297	0.480297	0.316756	2	2.2	2.2	16.366059	10.7175	1.805032	-1.726115	1.433902	-2.104229	5.680937	-0.134839	1.378783	2.847379	42.912609	4.284457	2.639919	2.639919	2.270056	1.189533	1.189533	0.597863	0.597863	0.17462	0.17462	0	0	-0.57	9.651484	4.43	1.721545	3.43	29.39984	10.840195	0	0	0	0	5.969305	4.794537	0	0	0	0	0	0	6.544756	9.901065	5.969305	0	0	5.733667	0	6.544756	0	0	5.733667	0	0	0	17.620589	4.794537	0	0	0	0	63.32	5.969305	4.794537	6.544756	0	0	0	0	0	5.733667	5.106527	0	0	9.243056	7.597222	4.571759	-0.967593	0	0	-0.277778	0	0.5	5	3	3	0	0	0	0	0	0	2	2	3	1	0	0	0	0	-0.9703	16.6902	1	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(=O)O)N
749	9.32588	9.32588	0.277778	-1.189815	0.407217	90.078	84.03	90.031694	36	0.150343	-0.393214	0.393214	0.150343	1.833333	2.333333	2.333333	16.3227	10.439317	1.922885	-1.885944	1.657912	-2.115374	5.548647	-0.115975	1.650022	2.9649	43.302969	4.991564	3.164483	3.164483	2.80806	1.551711	1.551711	0.886005	0.886005	0.344142	0.344142	0.043033	0.043033	-0.41	19.800269	5.59	2.807865	1.868552	35.219125	15.007592	6.103966	6.286161	0	0	0	0	0	0	0	0	0	0	6.606882	15.007592	6.286161	0	0	0	6.103966	6.606882	0	0	0	0	0	0	29.210064	4.794537	0	0	0	0	57.53	12.710848	4.794537	6.286161	0	0	0	0	0	0	10.213055	0	0	9.32588	15.90213	0	0	0	-0.912037	-0.482639	0	0.666667	6	2	3	0	0	0	0	0	0	3	2	3	2	0	0	0	0	-1.4615	19.1566	0	2	2	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	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
750	9.520324	9.520324	0.726852	-1.625	0.39689	106.077	100.029	106.026609	42	0.334452	-0.479261	0.479261	0.334452	1.714286	2.142857	2.142857	16.40912	10.395938	2.084215	-1.947792	1.753978	-2.22481	5.714028	-0.148023	1.645711	3.343417	69.335159	5.861807	3.534346	3.534346	3.180739	1.699081	1.699081	1.03661	1.03661	0.457997	0.457997	0.078093	0.078093	-0.61	27.977093	6.39	2.543994	2.132115	40.013359	15.319582	0	6.103966	0	0	5.969305	0	4.794537	0	0	0	0	0	6.606882	20.114119	5.969305	0	0	0	6.103966	6.606882	0	0	0	0	0	0	33.999736	4.794537	0	0	0	0	77.76	18.680154	4.794537	0	0	0	0	0	0	0	15.319582	0	0	9.520324	23.731991	0	-1.400463	0	-1.625	-0.726852	0	0.666667	7	3	4	0	0	0	0	0	0	3	3	4	2	0	0	0	0	-1.5758	20.7284	1	2	2	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	C(C(C(=O)O)O)O
751	8.166667	8.166667	0.364583	-0.953704	0.381494	92.094	84.03	92.047344	38	0.100047	-0.393593	0.393593	0.100047	1.166667	1.5	1.5	16.344803	10.418393	1.932811	-1.963309	1.712388	-2.15367	4.434896	0.045021	1.650022	2.754185	25.219281	4.991564	3.333205	3.333205	2.80806	1.707151	1.707151	1.018972	1.018972	0.421498	0.421498	0.057735	0.057735	-0.12	19.800269	5.88	3.084918	2.137732	35.851837	15.319582	6.103966	0	0	0	0	0	0	0	0	0	0	0	13.213764	15.319582	0	0	0	0	6.103966	13.213764	0	0	0	0	0	0	34.637313	0	0	0	0	0	60.69	6.103966	0	13.213764	0	0	0	0	0	0	15.319582	0	0	0	24.016204	0	0	0	-0.953704	-0.729167	0	1	6	3	3	0	0	0	0	0	0	3	3	3	2	0	0	0	0	-1.6681	20.1784	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	0	0	0	0	0	0	0	C(C(CO)O)O
752	9.931103	9.931103	0.568673	-4.503881	0.382184	172.073	163.001	172.013675	62	0.46917	-0.393593	0.46917	0.393593	1.5	2	2.3	31.204461	10.418004	2.152173	-2.07278	2.349686	-2.178632	7.45828	0.041915	1.810779	3.455281	128.954618	8.198671	5.044128	5.938556	4.454507	2.444747	3.975043	1.622741	2.862094	0.645846	1.131267	0.235838	0.602106	0.03	99.592822	10.03	4.023348	6.154533	57.309226	19.999878	6.103966	0	0	0	7.822697	4.523747	4.565048	0	0	0	0	0	13.213764	29.088673	7.822697	0	0	0	6.103966	13.213764	0	0	0	0	0	7.822697	39.317608	9.088795	0	0	0	0	107.22	27.140427	4.565048	0	0	0	0	0	0	4.523747	19.999878	13.76976	0	16.116389	16.651567	0	0	0	-1.24294	-1.152006	-4.503881	1	10	4	6	0	0	0	0	0	0	4	4	7	4	0	0	0	0	-1.5511	31.0887	0	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	1	1	0	0	0	0	0	0	C(C(COP(=O)(O)O)O)O
753	12.042248	12.042248	0.066834	-1.044559	0.41029	465.631	422.287	465.309038	188	0.322469	-0.47993	0.47993	0.322469	1.030303	1.757576	2.454545	16.366929	9.427697	2.652009	-2.632136	2.679276	-2.619643	5.805063	-0.206546	3.107961	1.486866	759.064141	24.129028	20.372571	20.372571	15.478942	13.007207	13.007207	12.212125	12.212125	10.784214	10.784214	8.954231	8.954231	-1.18	18,548,683.820595	24.929175	9.119475	4.227057	196.889321	25.742898	6.544756	0	5.90718	0	5.969305	9.589074	0	0	0	20.771212	97.70399	6.420822	18.311899	30.015184	11.876485	0	5.316789	46.337417	96.870505	6.544756	0	0	5.316789	0	0	0	57.15925	9.589074	46.337417	78.558606	0	0	127.09	12.073272	24.908657	65.07938	25.180371	38.52493	0	0	0	26.088	5.106527	0	0	22.722146	44.354807	-0.214435	0.264663	0	5.85705	6.349102	0	0.923077	33	5	7	4	0	4	0	0	0	5	5	7	6	4	0	4	4	2.5649	123.0469	1	3	3	0	0	0	0	1	1	2	1	0	0	0	1	0	0	0	0	0	0	1	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
754	8.923611	8.923611	0.361111	-0.361111	0.401211	60.052	56.02	60.021129	24	0.144869	-0.388899	0.388899	0.144869	2	2.25	2.25	16.261491	10.864062	1.525907	-1.543563	1.272537	-1.749883	5.49404	-0.109671	1.370951	2.296835	18	3.414214	2.139919	2.139919	1.914214	0.960178	0.960178	0.349241	0.349241	0.074536	0.074536	0	0	-0.37	6.854753	3.63	2.63	1.63	24.059949	9.901065	6.286161	0	0	0	0	0	0	0	0	0	0	0	6.606882	9.901065	6.286161	0	0	0	0	6.606882	0	0	0	0	0	0	17.99957	4.794537	0	0	0	0	37.3	0	0	6.606882	6.286161	0	0	0	0	0	9.901065	0	0	8.923611	7.506944	0	0	0	0.430556	-0.361111	0	0.5	4	1	2	0	0	0	0	0	0	2	1	2	1	0	0	0	0	-0.8224	13.1498	0	1	1	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C=O)O
755	9.118056	9.118056	0.777778	-1.189815	0.423614	76.051	72.019	76.016044	30	0.32885	-0.479541	0.479541	0.32885	1.8	2	2	16.392713	10.771231	1.82184	-1.71818	1.484555	-1.982084	5.670787	-0.139633	1.378783	2.847379	40.157722	4.284457	2.509782	2.509782	2.270056	1.097512	1.097512	0.551852	0.551852	0.13526	0.13526	0	0	-0.57	9.651484	4.43	1.721545	3.43	28.854183	10.213055	6.606882	0	0	0	5.969305	0	4.794537	0	0	0	0	0	0	15.007592	5.969305	0	0	0	0	6.606882	0	0	0	0	0	0	22.789242	4.794537	0	0	0	0	57.53	12.576187	0	0	0	0	0	0	0	0	15.007592	0	0	9.118056	15.016204	0	-1.189815	0	0	-0.777778	0	0.5	5	2	3	0	0	0	0	0	0	2	2	3	1	0	0	0	0	-0.9367	14.7216	1	1	1	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	C(C(=O)O)O
756	13.105967	13.105967	0.707141	-5.428967	0.04225	1,187.015	1,115.447	1,186.390136	460	0.474198	-0.393567	0.474198	0.393567	0.4875	0.9	1.4	31.204701	9.931117	2.565889	-2.499882	2.471116	-2.713391	7.469625	-0.377424	3.3757	1.275183	2,160.360691	59.824451	42.979523	43.87395	37.462981	24.597218	26.092663	19.190329	20.596458	13.157849	14.107405	9.253072	10.092636	-3.91	31,163,247,216,528,920	66.885997	29.063687	16.45538	452.535392	141.490782	127.934792	31.388008	35.443078	0	7.822697	37.814717	4.565048	0	0	0	0	27.694949	39.455231	151.552937	43.265775	0	26.583943	5.733667	193.43857	33.03441	0	0	32.31761	0	0	7.822697	299.078556	80.274669	0	34.11577	0	0	581.18	242.043807	104.610539	0	0	27.694949	0	0	0	26.583943	52.676065	68.612807	0	83.732209	151.516558	5.289022	-5.240107	-6.585698	-43.731634	-1.191969	-5.428967	0.857143	80	21	37	0	5	5	0	0	0	30	20	38	23	0	5	5	5	-12.8722	249.5636	0	13	13	0	0	0	0	0	0	6	6	0	0	0	5	1	0	0	0	0	0	6	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)N)NC(=O)C)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COP(=O)(O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)O)O)O)O)O)NC(=O)C)O
757	12.949912	12.949912	0.691981	-5.118964	0.053442	983.821	925.357	983.310764	380	0.469171	-0.393567	0.469171	0.393567	0.575758	1.015152	1.5	31.204466	9.931117	2.557766	-2.499832	2.379919	-2.71339	7.458342	-0.377393	3.225993	1.519227	1,715.788945	49.531922	35.266493	36.16092	30.810097	20.09053	21.620827	15.673949	16.913302	10.675008	11.160428	7.533923	7.875039	-3.22	40,008,597,025,954.09	55.376994	23.870924	13.950268	373.094744	121.01096	103.581052	25.097981	29.535899	0	7.822697	28.496433	4.565048	0	0	0	0	20.771212	32.848349	127.071619	37.358596	0	21.267154	5.733667	155.871066	26.427528	0	0	27.000822	0	0	7.822697	245.494557	66.219522	0	27.192033	0	0	493.16	198.885979	79.603008	0	0	20.771212	0	0	0	25.790902	48.678531	55.388188	0	79.057375	116.870077	5.271253	-4.323141	-4.774862	-34.818873	-0.912164	-5.118964	0.852941	66	18	31	0	4	4	0	0	0	24	17	32	19	0	4	4	4	-10.8402	205.3323	0	10	10	0	0	0	0	0	0	5	5	0	0	0	4	1	0	0	0	0	0	5	0	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)N)NC(=O)C)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COP(=O)(O)O)O)O)O)O)O)O)NC(=O)C)O
758	9	9	0.166667	-1.425926	0.329268	74.035	72.019	74.000394	28	0.368365	-0.475711	0.475711	0.368365	1.8	2	2	16.372965	10.813947	1.802333	-1.592219	1.38946	-1.91465	6.185886	-0.142955	1.378783	3.204805	55.913403	4.284457	2.34106	2.34106	2.270056	0.952108	0.952108	0.456089	0.456089	0.100817	0.100817	0	0	-0.86	9.651484	4.14	1.458471	3.14	28.221471	5.106527	0	0	6.286161	0	5.969305	4.794537	4.794537	0	0	0	0	0	0	14.695602	12.255466	0	0	0	0	0	0	0	0	0	0	0	17.361993	9.589074	0	0	0	0	54.37	5.969305	0	6.286161	0	0	0	0	0	0	14.695602	0	0	17.905093	7.354167	0	-1.425926	0	-0.166667	0	0	0	5	1	3	0	0	0	0	0	0	2	1	3	1	0	0	0	0	-0.7301	13.6998	1	0	0	0	0	0	0	1	1	2	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	0	0	0	0	C(=O)C(=O)O
759	11.704557	11.704557	0.051475	-4.760633	0.311144	363.223	349.111	363.057999	132	0.469171	-0.387419	0.469171	0.387419	1.416667	2.125	2.791667	31.204462	10.128441	2.446953	-2.164385	2.382019	-2.332232	7.458302	-0.050347	2.995024	1.90169	860.540804	17.6459	11.88191	12.776338	11.170522	6.611697	8.141994	5.108875	6.348228	3.483129	3.96855	2.413139	2.754255	-1.86	229,769.225951	16.979037	5.894711	3.055435	132.465072	35.454387	23.959076	11.744602	5.948339	0	13.381964	13.885384	9.549027	4.983979	0	0	0	0	12.934202	33.825536	24.934914	0	19.519035	0	24.5398	12.340549	16.681124	0	11.292934	5.948339	0	7.822697	64.437694	13.825658	0	6.227901	11.121857	11.163878	206.04	44.528646	19.57264	17.112217	0	0	10.89442	0	0	19.475683	20.257354	21.62147	0	39.022348	20.069201	4.843386	-0.177159	0	-4.166081	-0.646976	-4.760633	0.5	24	7	13	0	1	1	0	2	2	10	6	14	4	0	1	1	3	-2.5697	76.4808	0	2	2	1	4	1	0	0	0	0	0	0	0	3	1	1	1	0	0	0	0	0	1	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=O)N
760	11.816874	11.816874	0.021031	-5.730597	0.168126	523.181	507.053	522.99066	180	0.489543	-0.387419	0.489543	0.387419	1.125	1.78125	2.40625	31.298091	10.128441	2.465093	-2.187674	2.659108	-2.33277	7.661525	-0.050277	3.121629	1.722961	1,207.463295	24.060113	15.303758	17.987039	14.584736	8.107142	12.628329	6.209286	10.629257	3.894006	7.696626	2.713515	5.743398	-1.56	5,486,896.752651	25.070244	8.659077	5.672773	175.379851	45.24121	23.959076	11.744602	5.948339	0	29.027358	13.885384	18.679123	13.605241	0	0	0	0	12.934202	61.363719	40.580309	0	19.519035	0	24.5398	12.340549	16.681124	0	11.292934	5.948339	0	23.468091	74.224518	31.577018	0	6.227901	11.121857	11.163878	299.1	60.174041	33.596148	17.112217	0	10.89442	0	0	0	28.096945	25.150765	51.680347	0	57.160484	20.417759	4.497804	-0.276394	0	-5.282125	-1.008672	-16.772537	0.5	32	9	19	0	1	1	0	2	2	14	8	22	8	0	1	1	3	-2.3357	98.3014	0	2	2	1	4	1	0	0	0	0	0	0	0	3	1	1	1	0	0	0	0	0	1	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	3	1	0	0	0	0	0	0	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N
761	9.685556	9.685556	0.201481	-1.043148	0.297442	117.108	110.052	117.053826	46	0.324899	-0.479866	0.479866	0.324899	1.625	2.125	2.25	16.366261	10.680281	1.895405	-1.854216	1.649519	-2.235276	5.789171	-0.13479	1.613568	3.446715	115.696943	6.568914	4.164483	4.164483	3.625898	1.898469	1.898469	1.134832	1.134832	0.396892	0.396892	0.158917	0.158917	-1.26	40.339204	6.74	2.838891	4.74	45.999995	16.573862	6.544756	5.959555	0	0	5.969305	4.794537	4.992405	0	0	0	0	0	0	9.901065	11.92886	0	0	16.45974	0	6.544756	0	0	11.467335	0	0	0	23.580144	4.794537	0	0	4.992405	0	101.7	5.969305	4.794537	12.504311	0	0	0	0	0	4.992405	16.573862	0	0	12.882315	7.944167	9.610278	-1.24463	0	0	-0.358796	0	0.333333	8	5	5	0	0	0	0	0	0	2	3	5	2	0	0	0	0	-1.6556	28.3126	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	2	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	C(C(=O)O)N=C(N)N
762	10.978287	10.978287	0.078333	-0.394676	0.459751	151.129	146.089	151.04941	56	0.299992	-0.369248	0.369248	0.299992	1.545455	2.363636	3.181818	16.138692	10.540234	2.010251	-1.889963	1.980508	-2.103268	5.686512	1.17106	2.337841	3.024307	441.314658	7.844935	5.457376	5.457376	5.270857	2.960494	2.960494	2.05334	2.05334	1.321674	1.321674	0.866646	0.866646	-1.85	514.325039	5.899351	1.815283	0.759203	60.482585	15.701625	0	11.163878	5.948339	5.559267	0	4.794537	4.983979	4.983979	0	0	0	0	6.32732	0	17.112217	0	19.935914	0	0	5.733667	16.681124	0	11.292934	5.948339	0	0	19.935914	0	0	0	11.121857	11.163878	100.45	5.559267	4.794537	5.948339	11.163878	0	6.32732	0	0	19.935914	5.733667	0	0	23.533889	0	5.648009	0.078333	0	1.406435	0	0	0	11	4	6	0	0	0	0	2	2	4	3	6	0	0	0	0	2	-0.7716	38.9218	0	0	0	1	4	2	0	0	0	0	0	0	0	2	2	1	2	0	0	0	0	0	1	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=NC2=C(N1)C(=O)N=C(N2)N
763	11.614475	11.614475	0.038832	-1.275517	0.398137	283.244	270.14	283.091669	108	0.302124	-0.393567	0.393567	0.302124	1.45	2.2	2.85	16.562566	10.128541	2.434492	-2.162037	2.301903	-2.326798	5.701389	-0.051061	2.93086	2.094265	696.893406	14.438793	10.170987	10.170987	9.524076	5.874101	5.874101	4.505106	4.505106	3.256097	3.256097	2.25574	2.25574	-2.01	48,948.289047	12.99548	4.523214	1.775087	111.007682	30.774091	23.959076	11.744602	5.948339	0	5.559267	9.361637	4.983979	4.983979	0	0	0	0	12.934202	20.056445	17.112217	0	19.519035	0	24.5398	12.340549	16.681124	0	11.292934	5.948339	0	0	59.757399	4.736863	0	6.227901	11.121857	11.163878	159.51	36.705949	15.007592	17.112217	0	0	10.89442	0	0	14.951936	15.577058	6.68871	0	21.655714	28.747704	5.115494	-0.100932	0	-3.163805	-0.442886	0	0.5	20	6	10	0	1	1	0	2	2	9	5	10	2	0	1	1	3	-2.6867	65.5705	0	3	3	1	4	1	0	0	0	0	0	0	0	3	1	1	1	0	0	0	0	0	1	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	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N
764	12.048383	12.048383	0.186871	-5.66158	0.129807	603.16	586.024	602.956991	204	0.481073	-0.385538	0.481073	0.385538	1.055556	1.638889	2.222222	31.273296	10.127987	2.510218	-2.230413	2.601784	-2.356219	7.607186	-0.050101	3.177534	1.946133	1,379.559506	27.26722	17.014682	20.59239	16.269187	8.849794	14.901278	6.779295	12.391238	4.124316	8.462234	2.992693	6.389205	-1.41	26,018,015.675536	29.150483	10.046897	7.334417	196.837241	49.921506	23.959076	11.744602	5.948339	0	36.850055	18.409131	23.244172	13.605241	0	0	0	0	12.934202	75.13281	48.403006	0	19.519035	0	24.5398	12.340549	16.681124	0	11.292934	5.948339	0	31.290788	78.904813	40.665813	0	6.227901	11.121857	11.163878	345.63	67.996738	37.948081	17.112217	0	10.89442	0	0	0	32.620693	30.044177	68.093142	0	75.612833	10.704349	4.090743	-0.38877	0	-6.861688	-1.227422	-22.300964	0.5	36	10	22	0	1	1	0	2	2	15	9	26	10	0	1	1	3	-2.2187	109.2117	0	1	1	1	4	1	0	0	0	0	0	0	0	3	1	1	1	0	0	0	0	0	1	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	4	2	0	0	0	0	0	0	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N
765	8.555556	8.555556	1.833333	-1.833333	0.421726	62.024	60.008	62.000394	24	0.502756	-0.44984	0.502756	0.44984	1.5	1.5	1.5	16.551528	11.460403	1.698001	-1.596713	1.423554	-1.809916	5.529492	0.136562	0.811278	2.803039	26.264663	3.57735	1.802675	1.802675	1.732051	0.651338	0.651338	0.282574	0.282574	0	0	0	0	-0.73	3.245112	3.27	0.710529	0.173734	22.489241	10.213055	0	0	0	0	6.155366	0	4.794537	0	0	0	0	0	0	15.007592	6.155366	0	0	0	0	0	0	0	0	4.794537	0	0	16.36842	0	0	0	0	0	57.53	6.155366	0	0	0	0	0	0	0	0	15.007592	0	0	8.555556	13.944444	0	0	0	-1.833333	0	0	0	4	2	3	0	0	0	0	0	0	1	2	3	0	0	0	0	0	0.2224	10.6536	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=O)(O)O
766	6.5	6.5	3.5	3.5	0.369797	27.026	26.018	27.010899	10	0.046163	-0.201967	0.201967	0.046163	1.5	1.5	1.5	14.161969	11.856031	0.512628	-0.668432	0.585779	-0.568999	4.032459	1.580541	1	3	6.754888	2	1.024564	1.024564	1	0.258199	0.258199	0	0	0	0	0	0	-0.51	2	1.49	0.49	-4.470784	13.131831	0	0	0	0	0	0	0	5.261892	0	0	0	0	6.572137	0	0	0	5.261892	0	0	0	0	0	6.572137	0	0	0	0	0	0	11.834028	0	0	0	23.79	0	0	0	0	0	0	0	0	6.572137	5.261892	0	0	0	6.5	0	0	0	0	3.5	0	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0.13978	6.67	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	C#N
767	8.444444	8.444444	2.083333	-2.083333	0.385918	61.016	60.008	60.993117	24	0.248646	-0.565179	0.565179	0.248646	2	2	2	16.551528	11.460403	1.507918	-1.740378	1.32034	-2.17405	5.500622	-0.275076	0.811278	2.803039	26.264663	3.57735	1.76371	1.76371	1.732051	0.631855	0.631855	0.265908	0.265908	0	0	0	0	-0.73	3.245112	3.27	0.710529	0.173734	22.489241	15.007592	0	0	6.155366	0	0	0	0	0	0	0	0	0	0	15.007592	6.155366	0	0	0	0	0	0	0	5.106527	4.794537	0	0	11.261893	0	0	0	0	0	60.36	6.155366	0	0	0	0	0	0	0	0	15.007592	0	0	8.444444	15.305556	0	0	0	-2.083333	0	0	0	4	1	3	0	0	0	0	0	0	2	1	3	0	0	0	0	0	-1.1123	8.0248	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=O)(O)[O-]
768	11.977594	11.977594	0	-0.847245	0.0983	848.951	780.407	848.456103	326	0.302862	-0.681836	0.681836	0.302862	0.745763	1.355932	2	null	null	null	null	null	null	null	null	3.817212	0.000008	1,797.242149	42.258055	36.548375	37.652559	27.568697	21.712429	21.712429	17.837217	17.837217	13.305746	13.305746	9.621133	9.621133	-3.560519	3,029,841,275,903.543	48.109894	21.80456	12.273884	364.521704	36.586737	0	0	0	0	11.938611	9.589074	0	22.788157	36.008781	98.90615	114.568958	29.910321	6.103966	41.977335	11.938611	0	0	41.425342	143.827603	0	127.231866	0	0	0	0	0	51.487682	26.657753	41.425342	119.598114	105.964711	21.267154	151.23	18.042577	24.908657	89.461186	19.262465	66.162409	16.719314	0	12.15204	98.424954	21.267154	0	0	23.540806	52.236659	9.391269	-2.041131	-0.760534	23.254104	21.378828	0	0.591837	59	3	9	0	5	5	0	0	0	3	3	10	17	0	3	3	5	12.3111	235.8744	2	1	1	0	0	0	0	2	2	2	0	0	0	4	0	0	0	0	0	0	12	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1C2C=C3C(C(C([N-]3)C=C4C(C(C(=CC5=C(C(C(=CC(C1C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)[N-]2)[N-]5)C)C=C)[N-]4)C)CCC(=O)O)CCC(=O)O)C.[Fe]
769	12.019743	12.019743	0.01632	-0.815898	0.071771	797.138	724.562	796.550271	318	0.302864	-0.48123	0.48123	0.302864	0.741379	1.362069	2.017241	16.368351	9.804372	2.450003	-2.266807	2.43022	-2.350534	5.667698	-0.137904	3.817212	1.438512	1,789.929107	42.258055	36.405967	36.405967	27.568697	21.935824	21.935824	18.152357	18.152357	13.685941	13.685941	10.030939	10.030939	-4.08	3,029,841,275,903.543	45.012429	20.256213	11.141869	347.926084	36.586737	0	0	0	0	11.938611	9.589074	0	0	0	75.297278	120.774519	89.041893	6.103966	24.908657	11.938611	0	21.267154	41.425342	143.827603	0	105.964711	0	21.267154	0	0	0	51.487682	9.589074	41.425342	119.598114	105.964711	0	142.95	18.042577	24.908657	72.392508	19.262465	66.162409	16.719314	0	6.07602	125.768128	0	0	0	23.589477	46.569921	10.411842	-1.309117	-0.22668	24.267069	21.697488	0	0.591837	58	7	9	0	5	5	0	0	0	7	7	9	17	0	3	3	5	9.1772	234.9812	2	1	1	0	0	0	0	2	2	2	0	0	0	0	4	0	0	0	0	0	12	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1C2C=C3C(C(C(N3)C=C4C(C(C(=CC5=C(C(C(=CC(C1C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)N2)N5)C)C=C)N4)C)CCC(=O)O)CCC(=O)O)C
770	12.744658	12.744658	0.840345	-6.086967	0.047465	1,134.934	1,092.598	1,134.006995	408	0.3974	-0.479243	0.479243	0.3974	0.514286	0.985714	1.442857	32.25692	9.941385	2.599896	-2.496134	2.372273	-2.707551	7.834621	-0.366202	3.175292	1.825883	2,442.297618	53.385658	34.114196	38.196679	31.807189	18.467281	25.367937	14.604657	20.025392	9.679782	12.080019	7.051388	9.427467	-2.76	80,621,607,744,805.45	59.799747	22.783806	16.118741	391.141211	79.327048	73.123346	49.575972	5.90718	0	63.838778	27.558287	26.321416	46.81108	0	0	0	6.923737	13.213764	169.978947	69.745958	0	10.038883	0	129.623055	13.213764	0	0	10.038883	0	0	0	259.463826	116.174161	0	6.923737	0	0	610.49	205.659039	115.535815	0	0	6.923737	4.722095	0	5.316789	16.732342	37.710791	222.259571	0	36.406056	85.982618	0	-5.488037	-4.959207	-49.072972	-2.2395	-29.138531	0.884615	70	15	39	0	4	4	0	0	0	30	15	44	21	0	4	4	4	-10.7119	200.7088	2	6	6	0	0	0	0	2	2	3	1	0	0	0	2	0	0	0	0	0	0	1	0	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O
771	10.26622	10.26622	0.287037	-1.00037	0.541194	155.157	146.085	155.069477	60	0.320376	-0.480077	0.480077	0.320376	1.909091	2.636364	3.090909	16.367557	10.169528	2.114647	-2.015772	1.948539	-2.318022	5.728837	-0.138014	2.393275	2.498761	231.985251	8.267585	5.819183	5.819183	5.198377	3.155289	3.155289	2.225701	2.225701	1.311877	1.311877	0.720551	0.720551	-1.36	394.890351	7.743734	3.156504	2.047487	63.250684	15.824173	6.041841	0	0	0	5.969305	4.794537	4.983979	0	0	0	0	18.311593	6.32732	9.901065	5.969305	0	9.967957	5.733667	12.462662	0	18.218092	0	5.733667	0	0	0	27.085631	11.215359	0	5.693928	12.524164	0	92	12.011146	4.794537	6.420822	0	5.693928	6.32732	6.196844	0	9.967957	10.840195	0	0	16.765214	8.421515	5.996389	-1.00037	-0.851435	3.335354	0	0	0.333333	11	4	5	0	0	0	0	1	1	3	3	5	3	0	0	0	1	-0.6359	37.9029	1	0	0	0	2	1	0	1	1	1	0	0	0	1	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	C1=C(NC=N1)CC(C(=O)O)N
772	5.271944	5.271944	0.682731	0.682731	0.560082	111.148	102.076	111.079647	44	0.092127	-0.348458	0.348458	0.092127	1.75	2.625	3.125	14.853819	10.337599	1.864928	-1.861383	1.877082	-2.017761	4.933367	0.934888	2.185861	2.500249	133.393828	5.819991	4.593478	4.593478	3.931852	2.60555	2.60555	1.615521	1.615521	0.968528	0.968528	0.576908	0.576908	-0.83	107.107191	5.30947	2.470712	1.069114	47.929986	10.717646	0	0	0	0	0	0	4.983979	0	0	0	6.544756	18.311593	6.32732	0	0	0	9.967957	5.733667	6.420822	6.544756	18.218092	0	5.733667	0	0	0	16.512713	6.420822	0	5.693928	12.524164	0	54.7	0	0	0	6.544756	12.11475	0	12.524164	0	9.967957	5.733667	0	0	6.77662	0	6.376111	0	0	4.331204	0.682731	0	0.4	8	3	3	0	0	0	0	1	1	2	2	3	2	0	0	0	1	-0.0891	31.3461	0	0	0	0	2	1	0	0	0	0	0	0	0	1	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	C1=C(NC=N1)CCN
773	10.071775	10.071775	0.41625	-0.41625	0.553232	139.158	130.086	139.074562	54	0.136576	-0.348438	0.348438	0.136576	1.9	2.7	3.2	16.129992	10.189284	2.00738	-1.976263	1.926092	-2.236257	5.569982	-0.108411	2.39812	2.474244	194.767663	7.397341	5.44932	5.44932	4.825699	3.007919	3.007919	2.080908	2.080908	1.185261	1.185261	0.698364	0.698364	-1.16	278.181876	6.953122	3.121546	1.664096	58.456451	15.512183	6.286161	0	0	0	0	0	4.983979	0	0	0	0	18.311593	12.369161	4.794537	6.286161	0	9.967957	5.733667	12.462662	0	18.218092	0	5.733667	0	0	0	22.295958	11.215359	0	5.693928	12.524164	0	71.77	6.041841	4.794537	0	6.420822	11.980089	0	12.524164	0	9.967957	5.733667	0	0	16.706624	0	6.236852	0	-0.41625	4.472774	0	0	0.333333	10	3	4	0	0	0	0	1	1	3	2	4	3	0	0	0	1	-0.5216	36.3311	0	0	0	0	2	1	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=C(NC=N1)CC(C=O)N
774	8.574292	8.574292	0.012917	-0.180139	0.519274	141.174	130.086	141.090212	56	0.092127	-0.394751	0.394751	0.092127	1.8	2.6	3.1	16.251908	10.179905	2.01055	-2.032918	1.938361	-2.263765	4.961249	0.264475	2.39812	2.401559	173.128426	7.397341	5.618042	5.618042	4.825699	3.163359	3.163359	2.223624	2.223624	1.271464	1.271464	0.743336	0.743336	-0.87	278.181876	7.239529	3.336409	1.820912	59.089162	15.824173	0	0	0	0	0	0	4.983979	0	0	0	0	24.353434	12.934202	5.106527	0	0	9.967957	5.733667	12.462662	6.606882	18.218092	0	5.733667	0	0	0	27.723207	6.420822	0	5.693928	12.524164	0	74.93	0	0	12.648723	6.420822	5.693928	0	12.524164	0	9.967957	10.840195	0	0	6.716924	8.574292	6.426157	0	-0.180139	3.949849	0.012917	0	0.5	10	4	4	0	0	0	0	1	1	3	3	4	3	0	0	0	1	-0.7282	37.3529	0	1	1	0	2	1	0	0	0	0	0	0	0	1	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	C1=C(NC=N1)CC(CO)N
775	8.649318	8.649318	0.105046	-0.105046	0.567636	139.158	130.086	139.074562	54	0.132133	-0.391476	0.391476	0.132133	1.7	2.4	2.9	16.250443	10.314446	1.974609	-1.988227	2.047801	-2.001644	5.360143	0.281373	1.878745	3.069983	236.43458	7.560478	5.703448	5.703448	4.736382	2.926151	2.926151	1.985809	1.985809	1.188822	1.188822	0.634284	0.634284	-1.16	182.238219	6.953122	2.616525	1.217894	58.734708	10.840195	11.642267	0	0	0	0	0	9.967957	0	0	0	6.923737	11.760295	6.606882	5.106527	5.817863	0	9.967957	0	13.530619	5.733667	17.5847	0	5.733667	5.817863	0	0	15.074484	6.606882	6.923737	11.387856	6.196844	0	72.03	0	0	6.606882	17.205719	0	6.196844	6.923737	0	9.967957	10.840195	0	0	7.710741	8.649318	5.995417	0.976574	0	1.525463	1.642488	0	0.333333	10	3	4	0	0	0	0	1	1	4	2	4	1	0	0	0	1	-0.14048	37.1042	0	1	1	1	2	0	0	0	0	0	0	0	0	2	0	1	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	0	CC1=NC=C(C(=N1)N)CO
776	9.930262	9.930262	0.429012	-0.959213	0.466202	135.188	126.116	135.0354	48	0.319999	-0.480086	0.480086	0.319999	1.875	2.375	2.5	32.116866	10.242553	2.075164	-1.996865	1.884177	-2.296634	7.797423	-0.138048	1.670925	3.318087	86.107496	6.568914	4.37159	5.266017	3.680739	2.274215	2.906671	1.457013	1.904226	0.757301	1.0155	0.262561	0.540731	-0.22	45.114987	7.78	3.742193	2.872925	53.284791	10.840195	6.041841	0	0	0	5.969305	4.794537	0	12.628789	0	0	12.173675	0	0	9.901065	18.598094	0	0	5.733667	12.462662	5.752854	0	0	5.733667	0	0	12.628789	22.870527	4.794537	0	6.420822	0	0	63.32	12.011146	4.794537	0	12.173675	0	0	0	0	12.628789	10.840195	0	3.811204	9.930262	8.154151	5.078565	-0.437917	-0.743056	0.429012	0	0	0.75	8	3	3	0	0	0	0	0	0	3	3	4	3	0	0	0	0	-0.2818	34.0812	1	0	0	0	0	0	0	1	1	1	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	0	0	0	0	0	C(CS)C(C(=O)O)N
777	9.853102	9.853102	0.12037	-1.070324	0.434539	119.12	110.048	119.058243	48	0.320059	-0.480085	0.480085	0.320059	1.75	2.25	2.375	16.36787	10.229317	2.078925	-1.995686	1.831765	-2.302422	5.724383	-0.138408	1.670925	3.318087	83.352608	6.568914	4.37159	4.37159	3.680739	2.274215	2.274215	1.457013	1.457013	0.757301	0.757301	0.262561	0.262561	-0.61	45.114987	7.39	3.3993	2.543994	46.923958	15.946722	6.041841	0	0	0	5.969305	4.794537	0	0	0	0	6.420822	6.606882	0	15.007592	5.969305	0	0	5.733667	12.462662	6.606882	0	0	5.733667	0	0	0	28.831083	4.794537	0	6.420822	0	0	83.55	12.011146	4.794537	13.027704	0	0	0	0	0	0	15.946722	0	0	9.853102	16.219213	4.967454	-1.070324	-0.916667	0.12037	-0.173148	0	0.75	8	4	4	0	0	0	0	0	0	3	3	4	3	0	0	0	0	-1.2193	27.314	1	1	1	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(CO)C(C(=O)O)N
778	10.239486	10.239486	0.051806	-1.045463	0.568512	168.148	160.084	168.042259	64	0.307462	-0.507951	0.507951	0.307462	1.333333	2	2.583333	16.365521	10.119687	2.056569	-2.004979	2.216093	-1.993083	5.710724	-0.135764	1.957006	2.969415	305.926212	9.137828	6.189047	6.189047	5.592224	3.320085	3.320085	2.383531	2.383531	1.404755	1.404755	0.876431	0.876431	-1.71	418.799276	8.387182	3.126514	1.884493	68.705511	15.319582	11.499024	0	0	0	5.969305	4.794537	0	0	0	0	18.199101	5.563451	6.420822	20.114119	5.969305	0	0	0	6.420822	0	23.762553	11.499024	0	0	11.499024	0	21.288887	11.215359	0	5.563451	18.199101	0	77.76	5.969305	4.794537	23.483297	0	0	18.199101	0	0	0	15.319582	0	0	10.239486	26.445252	0.210648	-1.212824	3.775539	-0.291435	0	0	0.125	12	3	4	0	0	0	1	0	1	3	3	4	2	0	0	0	1	0.7249	41.1114	1	0	0	0	0	0	2	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	2	2	0	0	0	0	0	0	0	0	C1=CC(=C(C=C1O)CC(=O)O)O
779	7.183642	7.183642	1.444444	1.444444	0.316644	59.093	58.085	58.98297	16	0.129521	-0.185427	0.185427	0.129521	2	2	2	32.116786	11.809942	1.179205	-1.143346	1.461947	-0.960709	7.84715	1.570175	0.918296	2.475534	26.264663	2.707107	1.394427	2.288854	1.414214	0.447214	0.894427	0.1	0.3	0	0	0	0	-0.16	2.754888	2.84	1.84	1.84	24.286897	0	5.401253	0	0	0	0	0	0	5.261892	0	12.628789	0	0	0	0	12.628789	5.261892	0	0	0	0	0	5.401253	0	0	0	12.628789	0	0	10.663145	0	0	0	23.79	0	0	0	0	0	5.401253	0	0	12.628789	5.261892	0	3.094136	0	8.628086	0	0	0	0	0	0	0	3	0	1	0	0	0	0	0	0	2	1	2	0	0	0	0	0	0.39728	14.599	0	0	0	0	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	1	0	0	0	0	0	0	0	0	1	0	0	C(#N)S
780	10.809853	10.809853	0.12662	-0.982455	0.478502	172.14	164.076	172.048407	66	0.321648	-0.481229	0.481229	0.321648	1.5	2.166667	2.583333	16.365257	10.146707	2.286853	-2.021926	2.011861	-2.288207	6.036943	-0.136806	2.255088	2.379687	237.702584	9.137828	6.163522	6.163522	5.592224	3.425131	3.425131	2.447712	2.447712	1.505424	1.505424	0.929964	0.929964	-1.59	493.86431	8.506061	3.205189	1.944586	67.936655	10.423316	6.041841	0	0	5.90718	12.00042	14.905863	4.794537	0	0	0	6.420822	6.420822	0	19.490139	17.9076	0	10.633577	0	18.883484	0	0	0	10.633577	4.794537	0	0	29.055968	9.589074	0	12.841643	0	0	95.5	23.94944	14.383612	12.841643	0	0	0	0	5.316789	5.316789	5.106527	0	0	31.427733	12.586306	0	-1.439631	-1.246307	0.005231	0	0	0.5	12	3	6	0	1	1	0	0	0	3	3	6	3	0	1	1	1	-0.9408	37.3322	1	0	0	0	0	0	0	1	1	3	2	0	0	0	2	0	0	0	0	0	0	3	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	C(CC(=O)O)C1C(=O)NC(=O)N1
781	0	0	0	0	0.346224	2.016	0	2.01565	2	0	0	0	0	0	0	0	1.008	1.008	0	0	0.1125	0.1125	1.112	1.112	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.853276	0	0	0	0	0	0	0	0	0	0	0	0	1.426638	0	1.426638	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.426638	0	0	0	0	0	1.426638	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.246	2.114	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[HH]
782	6	6	6	6	0.292487	34.014	31.998	34.005479	14	-0.254557	-0.254557	0.254557	0.254557	1	1	1	16.999	14.999	0.745443	-1.254557	0.7107	-1.2893	1.8238	-0.1762	1	1	0	2	0.894427	0.894427	1	0.2	0.2	0	0	0	0	0	0	-0.08	2	1.92	0.92	-14.58	11.892072	0	0	0	0	0	0	10.514471	0	0	0	0	0	0	0	10.514471	0	0	0	0	0	0	0	0	0	0	0	0	10.514471	0	0	0	0	0	40.46	0	0	0	0	0	0	0	0	0	10.514471	0	0	0	12	0	0	0	0	0	0	0	2	2	2	0	0	0	0	0	0	2	2	2	0	0	0	0	0	0.0174	5.2576	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	OO
783	8.645556	8.645556	0.169259	0.169259	0.490728	110.112	104.064	110.036779	42	0.115346	-0.507962	0.507962	0.115346	0.75	1	1.25	16.260179	10.317574	1.837352	-1.881458	2.125523	-1.61041	5.281288	0.459967	1.769973	3.032456	145.388339	5.983128	4.203828	4.203828	3.787694	2.268581	2.268581	1.516398	1.516398	0.849709	0.849709	0.452632	0.452632	-1.18	70.798924	4.966628	1.738121	0.904142	47.019871	10.213055	11.499024	0	0	0	0	0	0	0	0	0	24.265468	0	0	10.213055	0	0	0	0	0	0	24.265468	11.499024	0	0	11.499024	0	10.213055	0	0	0	24.265468	0	40.46	0	0	11.499024	0	0	24.265468	0	0	0	10.213055	0	0	0	17.291111	0	0.338519	5.703704	0	0	0	0	8	2	2	0	0	0	1	0	1	2	2	2	0	0	0	0	1	1.0978	29.7716	0	0	0	0	0	0	2	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	2	2	0	0	0	0	0	0	0	0	C1=CC(=CC=C1O)O
784	10.826462	10.826462	0.251547	-5.066271	0.392309	262.091	249.995	262.000741	90	0.480916	-0.392034	0.480916	0.392034	1.333333	1.866667	2.266667	31.270247	10.302304	2.312557	-2.105001	2.569103	-1.951389	7.602394	0.190299	1.984619	4.175961	316.993718	12.112884	7.807839	9.596693	6.661614	3.668251	6.693993	2.545139	5.374801	1.12842	3.280136	0.49625	2.023026	-0.04	835.524787	14.96	5.885378	8.92246	86.012663	19.786762	0	0	0	0	15.645394	4.523747	9.130097	4.310631	0	6.07602	12.496842	0	13.213764	37.751237	15.645394	0	0	0	6.923737	13.213764	11.649125	0	0	0	0	15.645394	33.000526	17.964475	0	6.923737	11.649125	0	133.52	22.252276	9.130097	6.606882	5.573105	0	12.999757	0	0	8.834379	19.786762	28.722674	0	25.221218	8.539501	0.477944	0	0	1.269748	0.883046	-9.836354	0.6	15	4	8	0	0	0	0	0	0	5	4	10	6	0	0	0	0	0.1513	49.7492	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	2	1	0	0	0	0	0	0	CC(=CCOP(=O)(O)OP(=O)(O)O)CO
785	6.5	6.5	3.5	3.5	0.348404	33.03	30.006	33.021464	14	-0.218887	-0.319642	0.319642	0.218887	1.5	1.5	1.5	16.414388	13.591612	0.732004	-1.270532	0.410329	-1.718629	2.774608	0.311192	1	1	2	2	1.024564	1.024564	1	0.258199	0.258199	0	0	0	0	0	0	-0.08	2	1.92	0.92	-14.58	12.462472	5.207253	0	0	0	0	0	0	5.896975	0	0	0	0	0	0	5.207253	0	0	0	5.896975	0	0	0	0	5.896975	0	0	0	5.207253	0	0	0	0	0	46.25	0	0	0	0	0	0	0	0	5.896975	5.207253	0	0	0	6.5	0	3.5	0	0	0	0	0	2	3	2	0	0	0	0	0	0	2	2	2	0	0	0	0	0	-0.6657	5.9739	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	0	0	0	NO
786	12.329819	12.329819	0.00076	-1.306394	0.040674	854.819	808.451	854.285796	328	0.307397	-0.481222	0.481222	0.307397	0.360656	0.655738	1	16.386563	9.938605	2.279845	-2.088416	2.326655	-2.091349	5.753122	-0.137574	3.861918	1.940399	2,340.384914	45.128299	32.681967	32.681967	28.767075	18.947154	18.947154	14.43412	14.43412	10.26193	10.26193	7.742717	7.742717	-7.16	6,942,166,609,442.676	46.528873	20.692483	12.666147	344.638219	65.894661	0	0	0	0	47.754442	38.356297	0	0	0	0	70.190898	91.000091	32.290168	84.315044	47.754442	0	19.935914	0	102.919206	0	90.561951	0	0	0	0	0	113.649103	115.592217	0	110.048394	6.196844	0	381.79	99.307076	84.315044	107.65347	28.07821	0	6.196844	0	0	19.935914	0	0	0	107.119181	87.402812	3.752394	-9.81726	0	-3.485066	-0.638728	0	0.4	61	13	21	0	0	0	0	4	4	9	13	21	27	0	0	0	4	1.8409	206.698	8	1	1	0	4	4	0	8	8	8	0	0	0	0	4	0	4	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	C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
787	9.556343	9.556343	0.106481	-2.225566	0.426694	109.15	102.094	109.019749	38	0.140885	-0.329472	0.329472	0.140885	1.5	2	2	32.178532	10.821785	1.75458	-1.734767	1.537605	-2.043664	7.719483	0.614122	1.348588	3.066358	79.548875	4.991564	3.255274	4.149701	2.770056	1.589624	2.952377	0.845016	1.957699	0.311674	0.935021	0.105409	0.316228	-0.09	14.834467	5.91	3.113666	3.91	38.101439	5.733667	10.704157	0	0	0	0	0	8.417797	0	0	0	0	6.544756	5.752854	8.417797	10.704157	0	0	5.733667	0	12.29761	0	0	5.733667	0	0	0	20.715407	10.704157	0	0	0	0	60.16	10.704157	8.417797	12.29761	0	0	0	0	0	0	5.733667	19.112685	0	0	0	4.845648	0.106481	0	0	0.234825	-2.225566	1	6	2	3	0	0	0	0	0	0	3	2	4	2	0	0	0	0	-1.4435	24.2362	0	0	0	0	0	0	0	0	0	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	0	0	0	0	0	C(CS(=O)=O)N
788	10.837454	10.837454	0.28588	-0.28588	0.519237	136.114	132.082	136.038511	50	0.298185	-0.338674	0.338674	0.298185	1.2	2	2.8	16.138467	10.551983	1.970794	-1.815627	1.935267	-2.04975	5.668238	1.153808	2.357102	3.092912	400.940197	6.974691	4.957376	4.957376	4.87701	2.745086	2.745086	1.833832	1.833832	1.236278	1.236278	0.78334	0.78334	-1.65	372.42214	5.15986	1.662923	0.539771	55.142694	9.967957	0	11.163878	0	5.559267	0	4.794537	4.983979	4.983979	0	0	0	0	12.65464	0	11.163878	0	19.935914	0	0	0	23.008444	0	5.559267	0	0	0	19.935914	0	0	0	17.449177	11.163878	74.43	0	4.794537	5.559267	11.163878	0	12.65464	0	0	19.935914	0	0	0	23.551667	0	0.674769	0	0	2.773565	0	0	0	10	2	5	0	0	0	0	2	2	3	2	5	0	0	0	0	2	-0.3538	34.5094	0	0	0	0	4	2	0	0	0	0	0	0	0	2	2	0	2	0	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	0	0	0	0	0	0	C1=NC2=C(N1)C(=O)N=CN2
789	10.17463	10.17463	0.071759	-0.912639	0.583947	131.175	118.071	131.094629	54	0.320247	-0.480079	0.480079	0.320247	1.777778	2.222222	2.333333	16.367643	10.006555	2.166649	-2.114982	2.036241	-2.356419	5.728782	-0.139247	1.84345	3.716137	103.230983	7.439158	5.794619	5.794619	4.091423	3.075778	3.075778	2.249553	2.249553	1.542155	1.542155	0.497328	0.497328	-0.57	75.581432	8.43	3.454517	2.463571	54.859608	10.840195	6.041841	0	0	0	5.969305	4.794537	0	0	0	20.268296	5.917906	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	63.32	12.011146	4.794537	5.917906	0	6.420822	0	0	13.847474	0	10.840195	0	0	10.17463	8.358519	5.270972	-0.84088	-0.699074	0.812963	3.756204	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	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	CCC(C)C(C(=O)O)N
790	11.040972	11.040972	0.013889	-4.556252	0.583321	220.121	211.049	220.024908	78	0.469506	-0.348132	0.469506	0.348132	1.642857	2.357143	2.857143	31.204461	10.231925	2.159917	-2.025164	2.3482	-2.101206	7.458626	-0.120444	2.519046	2.33932	343.113654	10.604448	7.082513	7.976941	6.472145	3.662356	5.192653	2.556312	3.795665	1.336184	1.801633	0.800896	1.113062	-1.01	1,337.613417	11.066982	4.47458	4.289748	79.368183	14.770802	6.606882	5.783245	0	0	7.822697	9.318284	9.549027	0	0	0	0	11.890772	12.748142	23.670156	13.605942	0	9.967957	0	6.420822	6.606882	18.218092	0	0	0	0	7.822697	32.144907	20.304154	0	5.693928	12.524164	0	112.51	20.212824	9.359585	6.420822	5.693928	0	12.524164	0	0	14.491704	9.786823	14.26069	0	34.024837	0	0.573437	-0.432801	0	2.876818	-0.60784	-4.556252	0.333333	14	3	7	0	0	0	0	1	1	4	3	8	5	0	0	0	1	-0.3694	45.2948	0	0	0	0	2	1	0	0	0	1	1	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C1=C(NC=N1)CC(=O)COP(=O)(O)O
791	10.14122	10.14122	0.064815	-1.351435	0.544912	156.141	148.077	156.053492	60	0.332429	-0.479318	0.479318	0.332429	1.818182	2.545455	3	16.399237	10.197298	2.13155	-2.00481	1.967198	-2.215267	5.716912	-0.146032	2.393275	2.498761	231.985251	8.267585	5.689047	5.689047	5.198377	3.080155	3.080155	2.135006	2.135006	1.253176	1.253176	0.691932	0.691932	-1.36	394.890351	7.743734	3.156504	2.047487	62.705027	15.197033	0	6.103966	0	0	5.969305	0	9.778516	0	0	0	0	18.311593	6.32732	15.007592	5.969305	0	9.967957	0	12.524788	0	18.218092	0	0	0	0	0	32.254284	11.215359	0	5.693928	12.524164	0	86.21	12.073272	4.794537	6.420822	5.693928	0	12.524164	0	0	9.967957	10.213055	0	0	16.504659	17.14744	0.611019	-1.222593	0	1.626141	0	0	0.333333	11	3	5	0	0	0	0	1	1	3	3	5	3	0	0	0	1	-0.6023	35.9343	1	1	1	0	2	1	0	1	1	1	0	0	0	1	1	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	0	0	0	0	C1=C(NC=N1)CC(C(=O)O)O
792	10.56287	10.56287	0.12963	-1.417037	0.580343	154.125	148.077	154.037842	58	0.372077	-0.475491	0.475491	0.372077	1.636364	2.363636	2.818182	16.375523	10.222328	2.114772	-1.890284	1.924448	-2.145577	6.325975	-0.148317	2.393275	2.572737	265.36458	8.267585	5.572731	5.572731	5.198377	2.93271	2.93271	1.981952	1.981952	1.144397	1.144397	0.629951	0.629951	-1.65	394.890351	7.456952	2.957517	1.889172	62.072316	10.090506	0	0	5.783245	0	5.969305	4.794537	9.778516	0	0	0	0	11.890772	12.748142	14.695602	11.75255	0	9.967957	0	6.420822	0	18.218092	0	0	0	0	0	26.827035	16.009896	0	5.693928	12.524164	0	83.05	11.75255	9.589074	6.420822	5.693928	0	12.524164	0	0	9.967957	5.106527	0	0	26.866048	8.196978	0.511481	-2.255694	0	2.681188	0	0	0.166667	11	2	5	0	0	0	0	1	1	3	2	5	3	0	0	0	1	-0.3941	34.9345	1	0	0	0	2	1	0	1	1	2	1	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=C(NC=N1)CC(=O)C(=O)O
793	3.666667	3.666667	1.625	1.625	0.468343	68.079	64.047	68.037448	26	0.09191	-0.351177	0.351177	0.09191	1.6	2.6	2.8	14.818916	10.975086	1.558478	-1.462196	1.622313	-1.435913	4.642589	1.31421	1.760495	3.125	61.369931	3.535534	2.679264	2.679264	2.5	1.427081	1.427081	0.760575	0.760575	0.405898	0.405898	0.215166	0.215166	-0.79	22.886435	2.44753	0.884556	0.265162	29.860212	4.983979	0	0	0	0	0	0	4.983979	0	0	0	0	12.393687	6.32732	0	0	0	9.967957	0	0	0	18.721007	0	0	0	0	0	9.967957	0	0	0	18.721007	0	28.68	0	0	0	0	0	0	18.721007	0	9.967957	0	0	0	6.416667	0	0	0	0	5.083333	0	0	0	5	1	2	0	0	0	0	1	1	1	1	2	0	0	0	0	1	0.4097	18.5877	0	0	0	0	2	1	0	0	0	0	0	0	0	1	1	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	0	0	0	0	C1=CN=CN1
794	9.746898	9.746898	0.726852	-1.488519	0.452122	131.087	126.047	131.021858	50	0.349606	-0.480941	0.480941	0.349606	1.333333	1.777778	1.888889	16.373421	10.268096	2.093425	-1.885919	1.817815	-2.150007	6.366401	-0.13685	1.634374	3.788428	161.950571	7.439158	4.418031	4.418031	4.036581	2.062569	2.062569	1.354221	1.354221	0.586161	0.586161	0.226839	0.226839	-1.39	60.471844	7.61	2.806215	3.215144	50.43094	10.213055	5.711685	0	0	0	11.938611	10.203821	4.794537	0	0	0	0	0	6.420822	19.802129	17.650296	5.409284	0	0	6.420822	0	0	0	0	0	0	0	27.86335	9.589074	5.409284	6.420822	0	0	98.45	24.071117	9.589074	0	0	0	0	0	0	0	15.622338	0	0	19.456898	22.365046	-0.803241	-2.791852	0	-0.726852	0	0	0.25	9	3	5	0	0	0	0	0	0	3	3	5	3	0	0	0	0	-0.43453	27.6153	2	0	0	0	0	0	0	2	2	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	0	0	0	0	0	0	0	0	C(C(=N)C(=O)O)C(=O)O
795	11.563724	11.563724	0.021025	-4.737566	0.382113	348.208	335.104	348.0471	126	0.469171	-0.387419	0.469171	0.387419	1.347826	2.086957	2.782609	31.204462	10.128474	2.44636	-2.162077	2.381549	-2.332051	7.4583	-0.050355	3.007281	1.865614	814.539012	16.775656	11.38191	12.276338	10.776676	6.396289	7.926586	4.889368	6.128721	3.397733	3.883153	2.333858	2.674974	-1.66	165,343.290184	16.206701	5.760949	3.052763	127.125181	29.720719	23.959076	11.744602	0	0	13.381964	13.885384	9.549027	4.983979	0	0	0	0	19.261522	33.825536	18.986575	0	19.519035	0	24.5398	6.606882	23.008444	0	5.559267	0	0	7.822697	64.437694	13.825658	0	6.227901	17.449177	11.163878	180.02	44.528646	19.57264	11.163878	0	6.32732	10.89442	0	0	19.475683	14.523686	21.658879	0	38.973782	20.001248	-0.335711	0	0	-2.800423	-0.62132	-4.737566	0.5	23	5	12	0	1	1	0	2	2	9	5	13	4	0	1	1	3	-2.1519	72.0684	0	2	2	0	4	1	0	0	0	0	0	0	0	3	1	0	1	0	0	0	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O
796	3.119537	3.119537	1.206019	1.206019	0.543916	117.151	110.095	117.057849	44	0.045339	-0.361176	0.361176	0.045339	1	1.888889	2.777778	14.649928	10.253541	1.861644	-1.827281	2.085427	-1.612705	5.782479	1.477683	2.332743	2.95466	278.545421	6.104448	4.964102	4.964102	4.466326	2.988034	2.988034	2.064921	2.064921	1.462518	1.462518	0.995014	0.995014	-1.24	254.26899	4.621116	1.621724	0.616663	53.322228	4.983979	0	0	0	0	0	0	0	0	0	18.199101	17.518958	11.713544	0	0	10.902925	0	4.983979	0	0	0	36.528679	0	0	0	0	0	4.983979	0	0	0	36.528679	10.902925	15.79	0	0	0	0	0	10.902925	0	18.329578	23.18308	0	0	0	3.119537	1.275463	1.206019	0	10.283241	1.949074	0	0	0	9	1	1	0	0	0	1	1	2	0	1	1	0	0	0	0	2	2.1679	38.2987	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	1	0	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
797	10.530484	10.530484	0.442048	-4.663115	0.515016	287.208	273.096	287.055874	104	0.469171	-0.387621	0.469171	0.387621	1.263158	1.947368	2.631579	31.204462	10.041912	2.245395	-2.172034	2.364692	-2.228903	7.458296	-0.014312	2.776255	2.14604	606.006147	14.043606	9.801123	10.69555	8.882829	5.505179	7.035475	4.088129	5.327482	2.71782	3.203241	1.810541	2.157466	-1.21	19,708.636779	14.204429	5.420481	3.415893	108.257145	24.983857	12.207933	0	0	0	7.822697	4.523747	4.565048	0	0	18.199101	6.066367	22.66322	6.606882	29.088673	18.725622	0	4.983979	0	12.207933	6.606882	36.025763	0	0	0	0	7.822697	37.694705	9.088795	0	11.667418	30.462312	10.902925	123.01	26.637512	14.778103	0	5.563451	10.902925	6.196844	12.132734	12.132734	9.507726	9.786823	14.699313	0	20.012038	20.376955	1.233397	0	7.178831	-1.203442	-0.661755	-4.663115	0.272727	19	5	7	0	0	0	1	1	2	4	5	8	5	0	0	0	2	0.6715	67.2614	0	2	2	0	1	1	0	0	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	C1=CC=C2C(=C1)C(=CN2)C(C(COP(=O)(O)O)O)O
798	10.302021	10.302021	0.490093	0.490093	0.666869	159.188	150.116	159.068414	60	0.123941	-0.360876	0.360876	0.123941	1.333333	2.166667	3	16.128752	10.129962	1.995886	-1.897336	2.164723	-1.808831	5.844436	-0.106809	2.501817	2.61745	402.885713	8.388905	6.579457	6.579457	5.915015	3.902204	3.902204	2.730288	2.730288	1.978166	1.978166	1.390276	1.390276	-1.57	1,058.26876	7.099295	2.814719	1.013353	70.213634	9.778516	6.286161	0	0	0	0	0	0	0	0	18.199101	11.629819	23.52059	0	4.794537	17.189085	0	4.983979	0	6.420822	0	36.025763	0	0	0	0	0	11.270139	11.215359	0	5.563451	30.462312	10.902925	32.86	0	4.794537	0	6.420822	22.752537	0	0	30.462312	4.983979	0	0	0	13.416096	1.143148	2.161991	0	7.974506	3.304259	0	0	0.1	12	1	2	0	0	0	1	1	2	1	1	2	2	0	0	0	2	1.9093	48.0667	0	0	0	0	1	1	0	0	0	1	1	0	0	0	1	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	C1=CC=C2C(=C1)C(=CN2)CC=O
799	10.385355	10.385355	0.037685	-1.051155	0.718635	174.179	166.115	174.056052	66	0.045851	-0.549805	0.549805	0.045851	1.384615	2.153846	2.923077	16.365172	10.121615	2.010997	-1.985475	2.169159	-2.236567	5.858629	-0.304214	2.484923	2.513962	444.876401	9.259149	6.910355	6.910355	6.270857	4.020056	4.020056	2.908282	2.908282	2.009708	2.009708	1.433373	1.433373	-1.77	1,441.255259	7.857386	2.935678	1.402156	75.007868	14.885043	0	0	0	0	0	0	0	0	0	18.199101	11.629819	29.489895	0	9.901065	16.87223	0	4.983979	0	6.420822	0	36.025763	0	5.106527	0	0	0	10.953284	11.215359	0	5.563451	30.462312	10.902925	55.92	5.969305	9.901065	6.420822	0	16.466376	0	6.196844	24.265468	4.983979	0	0	0	13.387762	11.336003	1.73088	-1.051155	7.592065	1.671111	0	0	0.1	13	1	3	0	0	0	1	1	2	2	1	3	2	0	0	0	2	0.4603	47.0097	1	0	0	0	1	1	0	1	1	1	1	0	0	0	1	0	1	0	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-]

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