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	NumRadicalElectrons 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_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_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_amidine int64	fr_aniline int64	fr_aryl_methyl int64	fr_benzene int64	fr_bicyclic int64	fr_ether int64	fr_guanido int64	fr_imidazole int64	fr_imide int64	fr_ketone int64	fr_ketone_Topliss int64	fr_methoxy int64	fr_nitro int64	fr_nitro_arom int64	fr_nitro_arom_nonortho 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_pyridine int64	fr_quatN int64	fr_sulfide int64	fr_unbrch_alkane int64	fr_urea int64	SMILE string
1,000	11.190698	11.190698	0.295185	-0.533611	0.614305	176.175	168.111	176.058577	66	0	0.321925	-0.32191	0.321925	0.32191	1.076923	1.769231	2.307692	16.186436	10.085178	2.297106	-2.051084	2.146347	-2.217197	6.040212	-0.119791	2.468784	2.278589	347.892151	9.259149	6.780598	6.780598	6.270857	3.934957	3.934957	2.806409	2.806409	1.907257	1.907257	1.296988	1.296988	-1.84	1,451.644964	7.790843	2.89501	1.377636	74.943167	5.316789	6.041841	0	0	5.90718	6.031115	10.111326	4.794537	0	0	30.331835	5.563451	0	0	9.589074	11.938294	10.633577	0	6.041841	0	35.895287	0	10.633577	4.794537	0	0	11.938294	4.794537	0	11.605292	30.331835	0	58.2	12.072955	9.589074	5.90718	0	5.563451	0	12.132734	18.199101	10.633577	0	0	0	21.984849	4.696686	0.797083	-0.295185	8.1499	0	0	0	0.111111	13	2	4	0	1	1	1	0	1	2	2	4	1	0	1	1	2	0.5671	45.8574	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	2	0	0	0	0	0	0	3	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	C1=CC=C(C=C1)C2C(=O)NC(=O)N2
1,001	8.770833	8.770833	4.888889	-4.888889	0.357961	96.986	94.97	96.969619	32	0	0.26212	-0.75639	0.75639	0.26212	1.6	1.6	1.6	31.204228	15.771697	1.819488	-2.011343	2.184611	-1.942909	7.431581	-0.213652	0.721928	3.472066	49.78354	4.5	2.158137	3.052565	2	0.765148	2.295445	0.490577	1.471731	0	0	0	0	0.11	3.60964	5.11	1.06483	1,512.242231	28.306621	14.680235	0	0	0	7.822697	0	4.565048	0	0	0	0	0	0	0	19.245283	7.822697	0	0	0	0	0	0	4.893412	0	0	7.822697	9.786823	4.565048	0	0	0	0	80.59	7.822697	0	0	0	0	0	0	0	0	19.245283	8.770833	0	22.923611	0	0	0	0	0	0	-4.888889	0	5	2	4	0	0	0	0	0	0	2	2	5	0	0	0	0	0	-1.5606	12.0441	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	OP(=O)(O)[O-]
1,002	8.881944	8.881944	4.638889	-4.638889	0.341891	97.994	94.97	97.976895	32	0	0.466474	-0.302763	0.466474	0.302763	1.2	1.2	1.2	31.204228	15.771697	1.997351	-1.820252	2.253436	-1.655258	7.447133	0.275141	0.721928	3.472066	49.78354	4.5	2.197103	3.09153	2	0.782574	2.347723	0.513277	1.539831	0	0	0	0	0.11	3.60964	5.11	1.06483	1,512.242231	28.306621	14.680235	0	0	0	0	7.822697	0	4.565048	0	0	0	0	0	0	19.245283	7.822697	0	0	0	0	0	0	0	0	0	7.822697	14.680235	4.565048	0	0	0	0	77.76	7.822697	0	0	0	0	0	0	0	0	19.245283	8.881944	0	21.5625	0	0	0	0	0	0	-4.638889	0	5	3	4	0	0	0	0	0	0	1	3	5	0	0	0	0	0	-0.9286	14.2629	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	OP(=O)(O)O
1,003	9.894167	9.894167	0.978395	-4.756096	0.303137	168.041	163.001	167.982375	58	0	0.524531	-0.475395	0.524531	0.475395	1.5	1.9	2	31.204461	10.594669	2.19422	-2.033688	2.37713	-2.009066	7.46019	-0.134847	1.599818	4.067302	201.038468	8.361807	4.720706	5.615133	4.327186	2.000557	3.530854	1.310193	2.473921	0.467647	0.925868	0.182592	0.547777	-0.84	75.191457	9.16	2.829105	4.080319	55.986911	9.630275	0	0	5.759165	0	13.792002	9.786823	9.359585	0	0	0	6.578936	0	0	28.776683	13.792002	0	0	0	0	12.338101	0	0	0	0	7.822697	20.862656	13.883333	0	0	12.338101	0	104.06	19.551167	9.359585	0	0	0	0	0	0	11.102683	14.893351	13.465926	0	25.812454	7.977454	0	-2.586427	0	0	2.725579	-4.756096	0	10	3	6	0	0	0	0	0	0	3	3	7	3	0	0	0	0	-0.306	29.9049	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	C=C(C(=O)O)OP(=O)(O)O
1,004	10.085392	10.085392	0.875571	-4.718413	0.34406	214.09	205.018	214.012212	78	0	0.46917	-0.548344	0.548344	0.46917	1.615385	2.076923	2.384615	31.204461	10.176229	2.210538	-2.187428	2.351535	-2.505022	7.45829	-0.309256	1.967414	3.947662	224.532432	10.646264	6.361005	7.255432	5.737869	3.083861	4.614158	2.19851	3.437863	1.100172	1.585593	0.434213	0.781138	-0.5	369.873892	12.5	4.657025	5.694787	73.175581	30.528083	0	0	0	0	7.822697	4.523747	4.565048	0	0	0	0	0	24.721994	33.883211	13.792002	0	5.733667	12.145807	6.606882	0	0	10.840195	0	0	7.822697	39.615345	13.883333	0	0	0	0	153.14	32.544692	14.466113	0	0	0	0	0	0	4.523747	20.627018	13.893355	0	26.341171	18.856788	4.84435	-1.734433	-1.743935	-1.724421	-0.875571	-4.718413	0.75	13	5	8	0	0	0	0	0	0	6	4	9	5	0	0	0	0	-3.4662	36.9853	1	1	1	0	0	0	0	0	1	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	1	1	0	0	0	0	0	0	0	C(C(C(C(=O)[O-])N)O)OP(=O)(O)O
1,005	10.13063	10.13063	0.835571	-4.698005	0.326008	215.098	205.018	215.019488	78	0	0.46917	-0.480012	0.480012	0.46917	1.538462	2	2.307692	31.204461	10.176229	2.249063	-2.142615	2.351711	-2.435409	7.45829	-0.141408	1.967414	3.947662	224.532432	10.646264	6.39997	7.294398	5.737869	3.103343	4.63364	2.217712	3.457065	1.113161	1.598581	0.44171	0.788634	-0.5	369.873892	12.5	4.657025	5.694787	73.175581	25.733545	12.145807	0	0	0	13.792002	9.318284	4.565048	0	0	0	0	0	6.606882	33.883211	13.792002	0	5.733667	12.145807	6.606882	0	0	5.733667	0	0	7.822697	44.721872	13.883333	0	0	0	0	150.31	32.544692	9.359585	0	0	0	0	0	0	4.523747	25.733545	13.936758	0	26.483532	17.124504	4.90685	-1.484433	-1.632824	-1.661921	-0.835571	-4.698005	0.75	13	6	8	0	0	0	0	0	0	5	5	9	5	0	0	0	0	-2.1315	39.6141	1	1	1	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	1	1	0	0	0	0	0	0	0	C(C(C(C(=O)O)N)O)OP(=O)(O)O
1,006	10.929354	10.929354	0.025847	-4.858998	0.109057	560.326	536.134	560.07895	202	0	0.469171	-0.387419	0.469171	0.387419	0.916667	1.472222	2.055556	31.205999	10.12505	2.481803	-2.168282	2.395017	-2.481436	7.460749	-0.754501	3.411021	1.559319	1,202.758153	26.576621	17.975547	19.764401	16.676341	10.132044	13.192637	8.026385	10.50509	5.629512	6.600354	3.887978	4.570209	-1.67	66,021,121.291284	27.367079	9.896874	5.446732	200.286037	55.207149	42.951118	11.744602	18.202398	5.817863	15.645394	13.614594	18.681175	0	0	4.983979	0	0	13.213764	72.218172	32.627135	14.535057	0	49.079601	18.947431	12.65464	0	10.300767	5.817863	0	15.645394	104.372375	27.651317	0	12.455802	12.65464	11.163878	293.51	77.938759	29.556206	16.981741	0	10.89442	10.89442	0	0	19.015451	34.78104	43.803416	0	43.631957	41.157374	6.224319	-0.124098	0	-9.261775	-1.441235	-9.71218	0.666667	36	10	19	0	2	2	0	2	2	14	9	21	8	0	2	2	4	-4.242	109.9748	0	4	4	1	0	4	0	0	0	0	0	0	0	0	4	0	1	0	0	0	0	0	0	0	1	0	0	1	2	0	1	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C[N+](=C2N)C4C(C(C(O4)COP(=O)(O)O)O)O
1,007	11.987169	11.987169	0.085228	-5.806052	0.073451	720.284	694.076	720.011611	250	0	0.489543	-0.387419	0.489543	0.387419	0.795455	1.386364	2	31.298166	10.12505	2.490283	-2.187147	2.659659	-2.481436	7.66162	-0.754502	3.495862	1.476688	1,563.283775	32.990835	21.397394	24.975103	20.090555	11.627489	17.678973	9.126795	14.786119	6.04039	10.32843	4.188355	7.559353	-1.37	1,550,274,893.9847	35.483563	12.67624	8.123318	243.200816	64.993973	42.951118	11.744602	18.202398	5.817863	31.290788	13.614594	27.811271	8.621263	0	4.983979	0	0	13.213764	99.756355	48.272529	14.535057	0	49.079601	18.947431	12.65464	0	10.300767	5.817863	0	31.290788	114.159198	45.402676	0	12.455802	12.65464	11.163878	386.57	93.584153	48.473126	16.981741	0	21.788839	0	0	0	27.636714	34.78104	74.151076	0	61.937837	41.600045	5.977973	-0.223333	0	-10.768791	-1.862126	-21.923792	0.666667	44	12	25	0	2	2	0	2	2	18	11	29	12	0	2	2	4	-4.008	131.7954	0	4	4	1	0	4	0	0	0	0	0	0	0	0	4	0	1	0	0	0	0	0	0	0	1	0	0	1	2	0	1	0	0	0	0	0	0	0	0	0	0	4	2	0	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)N=C[N+](=C2N)C4C(C(C(O4)COP(=O)(O)O)O)O
1,008	10.85789	10.85789	0.305272	-4.768934	0.320879	339.197	325.085	339.046766	124	0	0.469171	-0.476408	0.476408	0.469171	1.454545	2.090909	2.590909	31.204462	10.127749	2.449479	-2.169793	2.383844	-2.333012	7.4583	-0.051054	2.895821	2.162564	613.473482	16.654336	10.88191	11.776338	10.11488	5.88809	7.418387	4.523465	5.762818	3.052949	3.538369	2.005349	2.346465	-1.53	62,943.559382	16.833935	5.929094	3.277816	122.503287	35.576936	24.129762	11.921829	0	0	13.792002	9.090847	14.343564	0	0	0	0	0	12.934202	43.726601	19.609865	9.551078	0	24.5398	12.340549	12.021248	0	5.733667	5.817863	0	7.822697	65.54557	13.825658	0	16.716366	6.32732	0	197.59	50.632613	19.57264	5.817863	0	10.89442	0	0	0	9.507726	25.363881	21.060209	0	31.618045	28.551223	5.113387	-1.688913	0	-4.564972	-0.681157	-4.768934	0.555556	22	7	12	0	1	1	0	1	1	9	6	13	5	0	1	1	2	-2.108	67.5184	0	2	2	1	1	2	0	0	1	1	1	0	0	0	2	0	1	0	0	0	0	0	0	0	1	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O
1,009	11.279002	11.279002	0.175642	-4.797024	0.216916	366.223	351.103	366.057665	134	0	0.469171	-0.387419	0.469171	0.387419	1.5	2.166667	2.708333	31.204462	10.127331	2.45125	-2.182466	2.385909	-2.333409	7.458303	-0.105097	3.000592	2.245374	673.286124	18.06855	11.920295	12.814722	11.152884	6.438861	7.969158	4.808118	6.047471	3.241121	3.726542	2.200295	2.541411	-1.86	175,393.630325	18.478251	6.944171	3.786855	133.78538	35.787197	24.129762	11.921829	6.410095	5.90718	7.822697	18.679921	9.549027	0	0	0	0	0	12.934202	43.414611	25.957835	9.551078	5.733667	24.5398	11.923671	12.021248	0	11.050456	5.817863	0	7.822697	66.787012	18.620196	0	16.716366	6.32732	0	206.46	44.876559	24.367177	17.921886	0	10.89442	0	0	0	14.824514	20.257354	21.275097	0	42.970359	22.125321	4.80825	-1.127014	0	-4.414533	-0.701567	-4.797024	0.5	24	7	13	0	1	1	0	1	1	9	6	14	7	0	1	1	2	-2.7212	74.3513	0	2	2	0	0	2	0	0	0	0	2	2	0	0	2	1	1	0	0	0	0	0	2	0	1	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	1	0	0	0	0	0	C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=O)C(=O)N
1,010	11.81056	11.81056	0.223635	-4.906467	0.067521	577.333	552.133	577.082238	210	0	0.469171	-0.387419	0.469171	0.387419	1.027027	1.567568	2.108108	31.205999	10.12721	2.4587	-2.189234	2.392757	-2.337123	7.460755	-0.051057	3.406926	1.735704	1,090.028641	27.706378	18.436581	20.225436	17.087025	10.169431	13.230024	7.801064	10.279769	5.212386	6.183227	3.476781	4.159013	-1.87	74,245,419.460978	29.682524	11.47759	7.372667	206.291696	60.523938	42.441661	18.14973	0	5.90718	15.645394	18.409131	19.10648	0	0	0	0	0	25.879619	72.44561	33.708972	9.551078	10.726072	49.079601	18.530553	12.021248	0	11.050456	5.817863	0	15.645394	117.862013	27.651317	0	16.716366	11.319725	0	318.2	83.845939	34.350743	11.511791	0	17.232955	0	0	0	24.340666	34.78104	41.971234	0	54.635875	43.131886	4.916245	-1.259477	0	-10.299186	-1.542252	-9.776547	0.666667	37	11	20	0	2	2	0	1	1	14	10	22	11	0	2	2	3	-4.2933	115.45	0	4	4	0	0	2	0	0	0	0	1	1	0	1	3	1	1	0	0	0	0	0	1	0	1	0	0	0	2	0	1	0	0	0	0	0	0	0	0	0	0	2	2	0	1	0	0	0	0	0	C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=NC3C(C(C(O3)COP(=O)(O)O)O)O)C(=O)N
1,011	11.927783	11.927783	0.243396	-4.947749	0.056586	577.333	552.133	577.082238	210	0	0.469171	-0.387502	0.469171	0.387502	1.189189	1.810811	2.378378	31.205999	10.120717	2.452107	-2.187942	2.388987	-2.378528	7.460758	-0.132357	3.325827	2.086325	1,086.028641	28.129028	18.488988	20.277842	17.014545	9.935741	12.996334	7.424896	9.903601	4.692974	5.663815	2.959599	3.647639	-2.16	52,789,267.353054	31.0601	12.590024	8.970931	206.345504	55.787075	42.882451	17.705074	0	5.90718	15.645394	28.196073	14.114075	0	0	0	0	0	25.879619	72.503284	39.492217	9.551078	10.726072	36.747733	25.075309	12.021248	0	11.050456	5.817863	0	15.645394	117.858146	27.708991	0	16.716366	11.319725	0	326.04	89.536	39.145281	5.817863	0	17.232955	0	0	0	24.340666	30.044177	36.176239	0	65.82522	42.21109	4.854989	-2.370426	0	-8.458903	-2.600805	-9.859627	0.6	37	11	20	0	1	1	0	1	1	14	10	22	14	0	1	1	2	-4.4491	116.663	0	4	4	0	0	2	0	0	0	0	2	2	0	1	3	1	1	0	0	0	0	0	1	0	1	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	2	2	0	1	0	0	0	0	0	C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=NCC(=O)C(C(COP(=O)(O)O)O)O)C(=O)N
1,012	10.182372	10.182372	0.07716	-4.261767	0.468803	184.152	169.032	184.073321	68	0	0.469289	-0.328991	0.469289	0.328991	1.363636	1.818182	2.090909	31.204461	10.538757	2.154245	-2.228531	2.347626	-2.36881	7.458263	-0.869964	1.553674	3.519311	158.355578	9.12132	7.019565	7.913992	4.707107	3.211692	4.741989	3.337731	4.577084	1.021569	1.540493	0.433604	0.753088	0.07	100.988809	11.07	3.647687	10.07	66.420448	14.269854	13.151638	0	0	0	7.822697	4.523747	4.565048	0	0	0	0	0	21.143016	23.35865	7.822697	0	0	0	34.294654	0	0	0	0	0	7.822697	48.564508	9.088795	0	0	0	0	66.76	7.822697	4.565048	6.606882	11.027787	0	0	0	21.143016	4.523747	9.786823	15.063761	0	16.592851	0	0	0	0	0	0.651674	1.497268	1	11	2	5	0	0	0	0	0	0	2	2	6	4	0	0	0	0	-0.1981	40.8955	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	C[N+](C)(C)CCOP(=O)(O)O
1,013	9.806806	9.806806	0.106867	-4.26223	0.440588	141.063	132.999	141.019094	50	0	0.469122	-0.328234	0.469122	0.328234	1.625	2.125	2.25	31.20446	10.759462	2.107394	-2.001209	2.343757	-2.060674	7.458263	0.201859	1.592	3.259668	98.211433	6.62132	4.149701	5.044128	3.56066	1.962072	3.492369	1.112476	2.351828	0.377313	0.896236	0.171622	0.514866	0.07	36.616003	8.07	3.16652	6.07	46.695707	15.520491	0	0	0	0	7.822697	4.523747	4.565048	0	0	0	0	6.544756	6.606882	18.875619	7.822697	0	5.733667	0	13.151638	0	0	5.733667	0	0	7.822697	22.938462	9.088795	0	0	0	0	92.78	7.822697	4.565048	13.151638	0	0	0	0	0	4.523747	15.520491	13.726944	0	15.964167	0	4.867361	0	0	0	0.009313	-4.26223	1	8	4	5	0	0	0	0	0	0	3	3	6	3	0	0	0	0	-0.9456	27.0505	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	1	1	0	0	0	0	0	0	0	C(COP(=O)(O)O)N
1,014	10.192445	10.192445	1.16456	-4.65875	0.422255	199.099	189.019	199.024574	72	0	0.469409	-0.480013	0.480013	0.469409	1.583333	2	2.25	31.204462	10.19424	2.270513	-2.159946	2.373192	-2.406176	7.458572	-0.140147	1.815174	4.134572	211.593625	9.939158	6.24565	7.140077	5.237869	2.961274	4.49157	2.165126	3.357098	1.094461	1.701624	0.482942	1.047257	-0.46	205.114619	11.54	3.972239	4.424549	68.381347	20.627018	6.041841	0	0	0	13.792002	9.318284	4.565048	0	0	0	6.923737	0	6.103966	28.776683	13.792002	0	5.733667	19.069544	0	0	0	5.733667	0	0	7.822697	33.008463	13.883333	0	6.923737	0	0	130.08	25.93781	9.359585	0	0	6.923737	0	0	0	4.523747	20.627018	14.214019	0	26.686883	8.291289	4.999306	-1.37875	-1.446644	-1.233025	1.16456	-4.65875	0.75	12	5	7	0	0	0	0	0	0	4	4	8	4	0	0	0	0	-1.1039	38.2023	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	1	1	0	0	0	0	0	0	0	CC(C(C(=O)O)N)OP(=O)(O)O
1,015	10.46287	10.46287	0.189815	-1.228704	0.688909	166.132	160.084	166.026609	62	0	0.336067	-0.47762	0.47762	0.336067	0.916667	1.25	1.5	16.372442	10.090553	2.130402	-1.978155	2.073064	-2.06477	6.010139	0.065129	2.040124	3.267076	296.584675	9.137828	6.020325	6.020325	5.625898	3.182812	3.182812	2.155889	2.155889	1.387881	1.387881	0.856105	0.856105	-1.84	475.348829	8.258425	3.04193	1.420632	68.072799	10.213055	0	0	0	0	11.938611	0	9.589074	0	0	12.132734	12.132734	0	11.126903	19.802129	11.938611	0	0	0	0	35.392371	0	0	0	0	0	22.151665	0	0	20.715977	24.265468	0	74.6	11.938611	9.589074	11.126903	0	0	24.265468	0	0	0	10.213055	0	0	20.925741	17.102407	-0.37963	-2.457407	5.475556	0	0	0	0	12	2	4	0	0	0	1	0	1	2	2	4	2	0	0	0	1	1.083	40.3606	0	0	0	0	2	0	0	0	2	2	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	0	0	0	0	0	0	0	0	C1=CC=C(C(=C1)C(=O)O)C(=O)O
1,016	10.138426	10.138426	0.081019	-0.990185	0.599869	123.111	118.071	123.032028	46	0	0.353975	-0.476509	0.476509	0.353975	1.555556	2.333333	2.666667	16.366343	10.356969	1.983701	-1.867726	1.900227	-1.971315	5.845054	0.069028	1.900373	2.981455	207.557662	6.690234	4.612077	4.612077	4.30453	2.448212	2.448212	1.52013	1.52013	0.884011	0.884011	0.489267	0.489267	-1.38	129.225339	5.751234	2.259334	1.252832	51.971749	5.106527	5.693928	0	0	0	5.969305	0	9.778516	0	0	6.066367	12.132734	6.196844	0	9.901065	5.969305	4.983979	0	0	0	30.089873	0	0	0	0	0	16.059811	0	0	10.488465	24.395945	0	50.19	5.969305	4.794537	5.693928	0	0	12.263211	12.132734	0	4.983979	5.106527	0	0	13.71713	8.322315	0.081019	-0.990185	4.755185	1.44787	0	0	0	9	1	3	0	0	0	0	1	1	2	1	3	1	0	0	0	1	0.7798	31.1963	0	0	0	0	1	1	0	0	1	1	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	0	1	0	0	0	0	C1=CC=NC(=C1)C(=O)O
1,017	10.425285	10.425285	0.447917	-4.847233	0.400248	235.088	229.04	234.988188	82	0	0.524433	-0.504238	0.524433	0.504238	1.4	2	2.466667	31.204462	10.266881	2.202992	-2.07007	2.421695	-1.927098	7.462984	-0.384483	2.055888	3.113754	439.106592	11.637828	7.101112	7.995539	6.793512	3.519668	5.049965	2.491001	3.65473	1.371477	1.806008	0.817612	1.220078	-1.63	1,348.662291	11.444794	3.853972	3.205864	83.130236	9.630275	0	11.499024	0	5.687386	7.822697	19.901141	4.565048	0	0	0	6.066367	6.066367	10.989678	28.905457	13.510083	0	0	0	0	28.313419	11.499024	4.523747	5.687386	11.499024	7.822697	19.816662	4.565048	10.114318	0	18.199101	0	130.13	29.932418	14.679367	0	6.066367	12.132734	0	0	0	4.523747	14.893351	14.460795	0	26.384516	19.393509	-0.447917	-1.234761	2.596646	0	0	-4.847233	0	15	3	8	0	0	0	1	0	1	5	3	9	3	0	0	0	1	0.7719	47.4333	0	0	0	0	0	0	0	1	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	1	1	1	0	1	1	1	1	0	0	0	0	0	0	0	C1=CC(=C(C=C1[N+](=O)[O-])OP(=O)(O)O)O
1,018	10.98318	10.98318	0.26131	-5.034505	0.358312	300.184	282.04	300.052776	106	0	0.480916	-0.302318	0.480916	0.302318	1.111111	1.722222	2.222222	31.270248	10.198929	2.311873	-2.101361	2.568951	-1.932564	7.602398	0.190817	2.111674	3.899495	391.720332	14.234205	10.222432	12.011287	8.123609	5.148299	8.174041	3.666778	6.496439	1.596035	3.747751	0.949333	2.48764	-0.26	3,545.500592	17.74	8.020178	12.203623	105.988595	14.680235	0	0	0	0	15.645394	4.523747	9.130097	4.310631	0	23.801165	26.689118	0	6.606882	32.64471	15.645394	0	0	26.689118	6.606882	23.801165	0	0	0	0	15.645394	21.287117	17.964475	0	26.689118	23.801165	0	113.29	15.645394	9.130097	6.606882	0	12.841643	11.649125	6.07602	19.923495	8.834379	14.680235	29.227535	0	25.561263	0	1.20329	0	0	6.832255	3.699523	-9.746089	0.555556	18	3	7	0	0	0	0	0	0	4	3	9	8	0	0	0	0	2.5153	66.7114	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	2	1	0	0	0	0	0	1	0	CC(=CCCC=CCOP(=O)(O)OP(=O)(O)O)C
1,019	10.654148	10.654148	0.019361	-0.952894	0.549271	226.232	212.12	226.095357	88	0	0.307396	-0.481222	0.481222	0.307396	1.3125	2	2.5	16.368168	10.032682	2.135911	-2.021686	2.16302	-2.078715	5.714894	-0.137027	2.563	2.856138	397.523335	12.129392	8.694051	8.694051	7.540913	4.858827	4.858827	3.439398	3.439398	2.312856	2.312856	1.560506	1.560506	-1.82	3,662.526427	12.250522	5.315116	3.094623	92.081619	20.930701	0	0	0	0	11.938611	9.589074	0	0	0	0	17.547725	24.85635	6.420822	19.802129	11.938611	4.983979	5.733667	25.807221	0	23.017675	0	5.733667	0	0	0	27.135644	28.975474	0	23.241653	6.196844	0	116.41	11.938611	9.589074	19.3864	23.241653	0	0	6.196844	0	4.983979	15.946722	0	0	23.957277	17.296426	7.431338	-1.858659	0	1.789011	0.217941	0	0.4	16	5	6	0	0	0	0	1	1	3	4	6	6	0	0	0	1	0.1177	55.9807	2	0	0	0	0	1	1	0	2	2	2	0	0	0	0	1	1	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	0	0	0	0	0	C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O
1,020	4.718039	4.718039	0.890938	0.890938	0.728737	312.376	296.248	312.137497	116	0	0.065776	-0.358759	0.358759	0.065776	0.75	1.541667	2.416667	14.925286	10.164475	2.14673	-2.015237	2.235761	-2.056591	6.094681	1.03252	3.316693	1.596891	940.123284	15.932511	13.159114	13.159114	11.797959	8.229993	8.229993	6.275393	6.275393	4.391874	4.391874	3.248205	3.248205	-3.01	851,477.927299	13.430912	5.268586	2.560781	140.052604	5.316789	0	0	0	0	0	4.992405	9.984809	0	0	6.07602	61.449804	29.223625	22.817449	0	17.135055	5.316789	14.977214	19.262465	0	83.169378	0	5.316789	0	0	0	17.135055	0	0	19.262465	98.146592	0	49.11	0	0	0	0	64.882716	0	0	12.15204	57.833739	4.992405	0	0	14.048869	3.437654	8.314137	0	0	21.532674	0	0	0.15	24	1	4	0	5	5	0	0	0	4	1	4	0	0	0	0	5	3.6692	97.9867	0	0	0	0	0	0	0	0	0	0	0	0	0	3	3	1	0	0	0	0	0	10	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1CC2=NC1=CC3=NC(=CC4=CCC(=CC5=NC(=C2)C=C5)N4)C=C3
1,021	9.626875	9.626875	2.958333	-5.050347	0.407078	177.973	173.941	177.943226	56	0	0.478008	-0.302318	0.478008	0.302318	0.888889	1.111111	1.111111	31.270127	15.708965	2.274137	-2.03242	2.533156	-1.840668	7.597058	0.224905	1.143156	4.074479	147.355172	7.707107	3.908026	5.696881	3.707107	1.530297	4.59089	1.062804	3.678309	0.212726	1.914534	0.138556	1.247008	0.26	27.435741	9.26	2.476089	8.26	49.764011	19.573646	0	0	0	0	15.645394	0	9.130097	4.310631	0	0	0	0	0	33.014374	15.645394	0	0	0	0	0	0	0	0	0	15.645394	19.573646	13.440728	0	0	0	0	124.29	15.645394	9.130097	0	0	0	0	0	0	4.310631	19.573646	22.212083	0	30.999722	0	0	0	0	0	0	-10.100694	0	9	4	7	0	0	0	0	0	0	3	4	9	2	0	0	0	0	-0.8116	25.1732	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	OP(=O)(O)OP(=O)(O)O
1,022	12.148803	12.148803	0.200149	-1.579577	0.585316	330.208	324.16	330.012415	120	0	0.354034	-0.477621	0.477621	0.354034	0.916667	1.583333	2.125	16.373124	9.882449	2.376565	-2.159525	2.353569	-2.248341	6.524718	0.067656	2.963062	2.434522	984.900926	17.75663	11.484796	11.484796	11.218122	6.293355	6.293355	4.824057	4.824057	3.432999	3.432999	2.416575	2.416575	-3.82	246,935.63591	15.09021	4.84283	1.970752	130.926497	20.303561	17.081784	0	5.783245	5.783245	17.907916	9.589074	19.36759	0	0	0	12.132734	5.563451	16.820831	39.292268	29.474406	9.967957	0	0	0	40.341421	11.257379	0	0	0	0	54.761945	0	0	52.181373	12.132734	11.257379	174.72	52.119641	29.079213	16.820831	0	12.132734	0	0	0	9.967957	10.213055	0	0	63.664256	27.265823	-3.207402	-6.870707	1.64803	0	0	0	0	24	4	10	1	0	1	0	2	2	6	4	10	3	0	0	0	3	0.5503	73.5626	0	0	0	0	3	2	1	0	3	3	5	2	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	3	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O
1,023	11.872348	11.872348	0.043123	-4.59746	0.266454	348.232	333.112	348.071458	128	0	0.267932	-0.756111	0.756111	0.267932	1.565217	2.304348	3.043478	31.204696	10.023283	2.419271	-2.407196	2.447586	-2.640908	7.454906	-0.251839	2.484457	1.767575	624.721087	16.775656	11.578654	12.473082	10.765657	6.635976	8.096569	5.161972	6.525417	3.522705	4.489635	2.406419	3.356517	-1.69	126,570.665922	16.177773	5.7441	3.174951	129.522358	40.521205	24.35374	12.12533	0	13.729877	0	14.676374	4.992405	0	0	0	0	6.199955	12.303921	33.513546	19.689431	15.950366	10.726072	30.519516	6.606882	11.896994	0	26.577445	0	0	7.822697	59.206187	18.40708	0	0	16.889399	0	190.59	50.856274	24.466052	11.656594	0	0	6.199955	0	0	29.990265	5.733667	20.247282	0	27.158625	27.82624	5.497374	-0.519289	-0.867602	-3.741775	-0.531171	-4.59746	0.6	23	7	12	0	3	3	0	0	0	11	6	13	2	0	1	1	3	-4.2346	72.1406	0	2	2	0	0	0	0	0	0	0	1	1	0	1	1	3	1	0	0	0	0	0	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	C1C(C(OP(=O)(O1)[O-])C(C2=CNC3C(N2)C(=O)NC(=N3)N)O)O
1,024	11.882348	11.882348	0.034859	-4.34746	0.245325	349.24	333.112	349.078734	128	0	0.472246	-0.387842	0.472246	0.387842	1.521739	2.26087	3	31.204696	10.023283	2.445457	-2.382695	2.486292	-2.640467	7.470206	-0.122971	2.484457	1.767575	624.721087	16.775656	11.61762	12.512047	10.765657	6.653402	8.148847	5.183314	6.589443	3.531843	4.517048	2.414066	3.379458	-1.69	126,570.665922	16.177773	5.7441	3.174951	129.522358	31.473711	24.35374	12.12533	0	5.90718	7.822697	19.15882	9.557453	0	0	0	0	6.199955	12.303921	33.513546	19.689431	15.950366	10.726072	30.519516	6.606882	11.896994	0	21.684033	0	0	7.822697	64.099598	18.40708	0	0	16.889399	0	187.76	50.856274	24.466052	11.656594	0	0	6.199955	0	0	25.466518	10.257415	20.580615	0	25.164992	27.927829	5.532096	-0.498679	-0.851977	-3.566522	-0.468671	-4.34746	0.6	23	8	12	0	3	3	0	0	0	10	7	13	2	0	1	1	3	-3.6026	74.3594	0	2	2	0	0	0	0	0	0	0	1	1	0	1	1	3	1	0	0	0	0	0	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	C1C(C(OP(=O)(O1)O)C(C2=CNC3C(N2)C(=O)NC(=N3)N)O)O
1,025	12.153605	12.153605	0.11731	-0.11731	0.722421	316.485	284.229	316.24023	128	0	0.13296	-0.392797	0.392797	0.13296	1.130435	1.913043	2.652174	16.265966	9.470154	2.587358	-2.574683	2.657437	-2.504424	5.79198	-0.127041	2.851291	1.661963	550.044824	16.405413	14.976418	14.976418	10.859844	9.740764	9.740764	9.441076	9.441076	8.568636	8.568636	7.309493	7.309493	-0.63	209,150.76906	15.872089	5.181023	2.128882	140.280922	5.106527	5.783245	0	0	0	0	4.794537	0	0	0	25.496599	86.874009	5.917906	6.103966	9.901065	5.783245	0	34.501605	78.241751	0	11.649125	0	0	0	0	0	16.993739	4.794537	34.501605	72.137785	11.649125	0	37.3	0	9.901065	11.518957	17.116141	43.437005	25.683286	5.573105	6.923737	19.923495	0	0	0	12.153605	10.067305	2.11383	3.004447	0	11.458581	6.702232	0	0.857143	23	1	2	4	0	4	0	0	0	2	1	2	1	3	0	3	4	4.5153	91.8808	0	1	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	5	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
1,026	11.011789	11.011789	0.669259	-1.672642	0.443383	226.184	216.104	226.047738	86	0	0.371714	-0.480347	0.480347	0.371714	1.125	1.625	2	16.378364	9.790033	2.384604	-2.23547	2.298983	-2.336291	6.329126	-0.152086	2.207898	2.964158	378.113435	12.344935	8.160244	8.160244	7.371515	4.435575	4.435575	3.459451	3.459451	2.271406	2.271406	1.33763	1.33763	-1.95	2,675.972427	12.121174	4.276421	2.344748	90.50596	15.319582	5.41499	0	5.783245	0	11.938611	9.589074	4.794537	0	0	24.30408	0	6.420822	6.103966	29.703194	17.721856	0	5.41499	12.524788	0	24.30408	0	0	0	0	0	39.145404	14.383612	5.41499	6.420822	24.30408	0	111.9	35.661634	14.383612	0	0	12.15204	12.15204	0	0	0	15.319582	0	0	32.382951	26.495908	-1.671921	-4.19154	0	3.067936	0	0	0.3	16	3	6	1	0	1	0	0	0	4	3	6	4	0	0	0	1	-0.4119	51.6154	2	1	1	0	0	0	0	0	2	2	3	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
1,027	10.16226	10.16226	0.145178	-1.047017	0.392979	162.189	148.077	162.100442	66	0	0.319969	-0.480086	0.480086	0.319969	1.454545	2	2.363636	16.36766	10.098794	2.121148	-2.087228	1.979959	-2.317936	5.724383	-0.138303	1.986602	3.450705	128.995803	8.853371	6.233397	6.233397	5.074586	3.440931	3.440931	2.411607	2.411607	1.400168	1.400168	0.613272	0.613272	-0.65	208.59321	10.35	5.060493	4.715259	64.993733	21.68039	6.041841	0	0	0	5.969305	4.794537	0	0	0	0	12.841643	6.544756	6.103966	15.007592	5.969305	0	11.467335	24.98745	6.544756	0	0	11.467335	0	0	0	34.872924	4.794537	0	12.841643	0	0	109.57	18.115113	4.794537	12.965578	6.420822	0	0	0	0	0	21.68039	0	0	10.16226	17.244808	10.264124	-1.047017	-0.892407	-0.043611	0.145178	0	0.833333	11	6	5	0	0	0	0	0	0	4	4	5	5	0	0	0	0	-1.5019	39.9064	1	1	1	0	0	0	0	0	1	1	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	0	0	0	0	0	0	C(CC(C(=O)O)N)C(CN)O
1,028	8.111111	8.111111	0.138889	-0.560185	0.435835	76.095	68.031	76.052429	32	0	0.074239	-0.3937	0.3937	0.074239	1.8	2	2	16.315138	10.458756	1.828188	-1.895784	1.681969	-2.03256	4.334974	0.10986	1.378783	2.539539	18.854753	4.284457	3.178884	3.178884	2.270056	1.560025	1.560025	1.031596	1.031596	0.264224	0.264224	0	0	-0.08	9.651484	4.92	2.175102	3.92	31.057603	10.213055	0	0	0	0	0	0	0	0	0	0	6.923737	0	12.710848	10.213055	0	0	0	13.027704	6.606882	0	0	0	0	0	0	22.923903	0	0	6.923737	0	0	40.46	6.103966	0	6.606882	0	0	6.923737	0	0	0	10.213055	0	0	0	16.00463	0	0	0	-0.560185	1.388889	0	1	5	2	2	0	0	0	0	0	0	2	2	2	1	0	0	0	0	-0.6405	18.7666	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	0	0	0	0	0	0	0	0	0	CC(CO)O
1,029	7.875	7.875	0.319444	0.319444	0.463784	60.096	52.032	60.057515	26	0	0.042789	-0.396387	0.396387	0.042789	1.75	2	2	16.24985	10.547573	1.567712	-1.689185	1.608093	-1.690853	4.096361	0.294769	1.370951	1.974745	5.245112	3.414214	2.861427	2.861427	1.914214	1.523335	1.523335	0.723607	0.723607	0.223607	0.223607	0	0	-0.04	6.854753	3.96	2.96	1.96	26.263369	5.106527	0	0	0	0	0	0	0	0	0	6.923737	6.420822	6.606882	0	5.106527	0	0	0	13.344559	6.606882	0	0	0	0	0	0	11.713409	0	0	13.344559	0	0	20.23	0	0	0	6.606882	6.420822	0	0	6.923737	0	5.106527	0	0	0	7.875	0	0	0	0.875	2.25	0	1	4	1	1	0	0	0	0	0	0	1	1	1	1	0	0	0	0	0.3887	17.3768	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	CCCO
1,030	9.368056	9.368056	0.222222	-0.74537	0.490845	74.079	68.031	74.036779	30	0	0.302558	-0.481238	0.481238	0.302558	2	2.2	2.2	16.365027	10.520033	1.803878	-1.714255	1.667124	-1.86486	5.655632	-0.136112	1.378783	2.847379	40.157722	4.284457	3.062569	3.062569	2.270056	1.488391	1.488391	0.747292	0.747292	0.302451	0.302451	0	0	-0.53	9.651484	4.47	1.758184	3.47	30.424891	5.106527	0	0	0	0	5.969305	4.794537	0	0	0	6.923737	0	6.420822	0	9.901065	5.969305	0	0	13.344559	0	0	0	0	0	0	0	11.075833	4.794537	0	13.344559	0	0	37.3	5.969305	4.794537	6.420822	0	0	0	6.923737	0	0	5.106527	0	0	9.368056	7.722222	0	-0.74537	0	0.222222	1.599537	0	0.666667	5	1	2	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0.481	17.9268	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CCC(=O)O
1,031	12.626841	12.626841	0.022055	-5.559021	0.057531	823.605	783.285	823.141424	294	0	0.480708	-0.385538	0.480708	0.385538	1.076923	1.75	2.403846	32.16658	9.868617	2.500099	-2.295614	2.608913	-2.461771	8.131675	-0.136585	3.603999	1.537011	1,727.925403	39.070339	27.781306	31.281084	24.055098	15.101189	20.607975	11.643341	17.031396	7.053507	11.172117	4.397112	7.862049	-2.44	60,172,761,622.50897	43.960522	18.259411	12.854039	299.148465	50.890809	36.259886	22.808218	11.814359	0	23.468091	32.521953	28.64708	4.310631	0	32.533097	0	37.099	19.541084	80.484193	69.141353	30.152612	5.41499	64.256622	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	122.707369	50.697492	5.41499	39.840756	12.65464	11.163878	363.63	84.554972	57.865458	41.607352	12.173675	28.983625	13.847474	6.923737	0	34.419891	19.518025	61.886199	1.070209	86.443395	26.205977	4.263165	-1.066592	0	-6.517429	2.242263	-16.360521	0.666667	52	10	24	0	1	1	0	2	2	19	9	28	20	0	1	1	3	-0.9253	177.3891	0	2	2	1	0	4	0	0	0	0	3	3	0	0	4	2	1	0	0	0	0	0	2	0	1	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	1	1	0	CCC(=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
1,032	10.112986	10.112986	0.036597	-4.587901	0.547948	154.058	147.002	154.00311	54	0	0.526489	-0.370741	0.526489	0.370741	1.666667	2.111111	2.222222	31.204461	10.51951	2.176393	-2.006931	2.354577	-1.983992	7.464397	-0.134798	1.615959	3.751502	146.282097	7.491564	4.773492	5.66792	3.954507	2.234057	3.764354	1.307426	2.471154	0.50941	0.95088	0.197185	0.591555	-0.38	53.326653	8.62	2.960888	5.491761	51.882281	4.523747	0	0	0	0	13.792002	14.58136	4.565048	0	0	6.923737	0	6.420822	0	23.670156	13.792002	0	0	13.344559	0	0	0	0	0	0	7.822697	15.756128	13.883333	0	13.344559	0	0	83.83	13.792002	9.359585	6.420822	0	0	6.923737	0	0	4.523747	9.786823	13.466528	0	26.087431	0	0	-0.899691	0	-0.036597	1.442454	-4.587901	0.666667	9	2	5	0	0	0	0	0	0	3	2	6	2	0	0	0	0	0.0323	28.4271	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	CCC(=O)OP(=O)(O)O
1,033	10.498113	10.498113	0.092132	-0.740975	0.315104	352.471	320.215	352.224974	142	0	0.302851	-0.48123	0.48123	0.302851	1.2	2	2.76	17.218626	9.887387	2.486156	-2.269517	2.444467	-2.284358	5.660616	-0.335765	3.173458	1.777082	459.002866	18.070703	15.179286	15.179286	12.113392	9.667484	9.667484	7.187364	7.187364	5.163869	5.163869	3.715419	3.715419	-1.17	523,515.854194	20.145703	10.738413	6.569763	150.188658	10.213055	6.103966	0	0	0	5.969305	4.794537	9.775142	0	0	50.490282	25.683286	24.677455	12.207933	24.782734	5.969305	0	11.835812	83.023031	0	24.30408	0	0	0	0	0	34.494259	14.569679	11.835812	64.711132	24.30408	0	75.99	5.969305	9.901065	30.650627	12.338728	44.945751	0	0	6.07602	25.151798	14.881669	0	0	21.255341	18.727934	0	-0.091151	0	15.779891	2.161318	0	0.75	25	2	5	1	1	2	0	0	0	4	2	5	12	1	1	2	2	4.0201	95.8756	1	1	1	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	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	2	0	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)O
1,034	11.557253	11.557253	0	-0.851687	0.20919	626.579	584.243	626.257738	234	0	0.303165	-0.681585	0.681585	0.303165	0.813953	1.465116	2.116279	null	null	null	null	null	null	null	null	3.591101	0.000004	1,312.968259	30.2918	25.333577	26.437761	20.014478	15.146317	15.146317	12.444739	12.444739	10.004795	10.004795	7.298121	7.298121	-3.000519	2,111,073,571.547004	32.903764	13.328902	6.447216	265.632545	31.480209	0	0	0	0	11.938611	9.589074	0	22.788157	49.166653	63.455861	48.34908	29.910321	0	36.870807	11.938611	0	41.425342	71.503758	0	104.939448	0	0	0	0	0	40.277188	26.657753	41.425342	53.378235	83.672293	21.267154	131	11.938611	19.802129	89.461186	12.841643	34.058301	0	0	18.22806	59.08088	21.267154	0	0	23.104115	39.472344	5.317495	-1.160938	-0.240284	13.341809	16.832127	0	0.529412	43	2	8	0	5	5	0	0	0	2	2	9	8	0	3	3	5	7.9368	165.4176	2	0	0	0	0	0	0	0	2	2	2	0	0	0	4	0	0	0	0	0	0	5	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1C2C=C3C(C(=C([N-]3)C=C4C(C(C(=CC5C(C(C(=CC(C1C=C)[N-]2)[N-]5)C)C=C)[N-]4)C)CCC(=O)O)CCC(=O)O)C.[Fe]
1,035	11.581589	11.581589	0.003208	-0.820341	0.228668	574.766	528.398	574.351906	226	0	0.303167	-0.48123	0.48123	0.303167	0.809524	1.47619	2.142857	16.368183	9.846834	2.416998	-2.178393	2.42087	-2.313516	5.67305	-0.137714	3.591101	1.640997	1,306.116206	30.2918	25.191169	25.191169	20.014478	15.369711	15.369711	12.759878	12.759878	10.384418	10.384418	7.702542	7.702542	-3.52	2,111,073,571.547004	29.954716	11.996628	5.609406	249.036924	31.480209	0	0	0	0	11.938611	9.589074	0	0	13.157871	39.846989	54.55464	83.000052	6.041841	19.802129	11.938611	21.267154	41.425342	71.503758	0	83.672293	0	21.267154	0	0	0	40.277188	9.589074	41.425342	53.378235	83.672293	0	122.72	11.938611	19.802129	66.474602	18.759549	28.361262	5.697039	0	6.07602	92.500075	0	0	0	23.152786	33.995014	6.302869	-0.428924	0.29357	14.193556	17.157796	0	0.529412	42	6	8	0	5	5	0	0	0	6	6	8	8	0	3	3	5	4.8029	164.5244	2	0	0	0	0	0	0	0	2	2	2	0	0	0	0	4	0	0	0	0	0	5	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1C2C=C3C(C(=C(N3)C=C4C(C(C(=CC5C(C(C(=CC(C1C=C)N2)N5)C)C=C)N4)C)CCC(=O)O)CCC(=O)O)C
1,036	0	0	0	0	0.342643	1.008	0	1.007276	0	0	1	1	1	1	0	0	0	1.008	1.008	1	1	0.1125	0.1125	1.112	1.112	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.853276	0	0	0	0	0	1.426638	0	0	0	0	0	0	0	0	1.426638	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	0.1125	1.112	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[H+]
1,037	11.627781	11.627781	0.136052	-0.749388	0.26184	580.814	528.398	580.398856	232	0	0.302851	-0.48123	0.48123	0.302851	0.785714	1.309524	1.880952	16.368193	9.772271	2.4855	-2.280211	2.436752	-2.428627	5.941035	-0.13794	3.591101	1.500654	1,132.575763	30.2918	25.889459	25.889459	20.014478	16.25749	16.25749	14.047771	14.047771	11.952821	11.952821	9.414421	9.414421	-2.29	2,111,073,571.547004	31.144733	12.748917	6.042156	251.140797	26.163421	0	0	0	0	11.938611	14.581479	0	0	13.157871	32.923252	73.687564	79.260962	0	19.802129	17.650296	15.950366	46.417747	115.312567	0	36.580055	0	15.950366	0	0	0	64.114395	9.589074	41.425342	79.061522	41.57246	0	123.05	11.938611	19.802129	54.762725	48.596949	31.394971	11.270144	0	6.07602	62.879206	4.992405	0	0	28.519368	31.075573	3.631107	0.599859	1.469994	9.357103	17.513662	0	0.735294	42	5	8	0	5	5	0	0	0	6	5	8	8	0	3	3	5	4.7849	166.3237	2	0	0	0	0	0	0	0	2	2	2	0	0	1	1	3	0	0	0	0	0	2	0	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1C2CC3C(C(C(N3)CC4=C(C(C(=N4)CC5C(C(C(N5)CC(C1CCC(=O)O)N2)CCC(=O)O)C)C=C)C)C=C)C
1,038	11.5363	11.5363	0.004081	-0.878	0.295263	564.686	528.398	564.273656	216	0	0.303179	-0.481222	0.481222	0.303179	0.904762	1.595238	2.261905	16.368169	9.88965	2.328842	-2.119703	2.395491	-2.122927	6.157055	-0.13751	3.591101	1.747398	1,633.868499	30.2918	24.491358	24.491358	20.014478	14.251957	14.251957	11.228387	11.228387	8.708729	8.708729	6.141796	6.141796	-4.59	2,111,073,571.547004	28.921353	11.354213	5.244729	245.694099	15.529843	0	0	0	0	11.938611	14.581479	9.984809	0	6.578936	32.57845	73.285616	53.259584	28.529134	19.802129	29.073666	5.316789	32.730932	53.378235	0	105.964711	0	5.316789	0	0	0	39.28672	9.589074	17.753718	53.378235	120.941925	0	123.71	11.938611	19.802129	30.595361	18.538683	67.788735	0	0	50.303595	32.322134	14.977214	0	0	38.040593	22.444619	11.124132	-1.759233	0	12.359168	16.290721	0	0.323529	42	3	8	0	5	5	0	0	0	6	3	8	8	0	0	0	5	6.3797	166.1503	2	0	0	0	0	0	0	0	2	2	2	0	0	3	3	1	0	0	0	0	0	12	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1C(C2=NC1=CC3=NC(=CC4=C(C(C(=CC5=NC(=C2)C(=C5C=C)C)N4)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C
1,039	11.251894	11.251894	0.905313	-5.394597	0.228154	390.067	376.963	389.951815	132	0	0.483054	-0.387396	0.483054	0.387396	0.909091	1.454545	1.909091	31.27032	10.142988	2.480709	-2.184887	2.584181	-2.342695	7.602566	-0.124653	2.494061	2.67896	520.571351	17.344935	10.346382	13.029663	9.701907	5.198447	9.754486	3.956645	7.978279	2.172213	4.808186	1.394761	3.402106	0.25	23,900.587977	20.294944	7.012789	6.787396	121.855838	39.416976	18.311899	6.290027	0	0	23.468091	9.047494	13.695145	4.310631	0	0	0	0	6.606882	66.470246	23.468091	0	0	24.601926	6.606882	0	0	0	0	0	23.468091	65.888921	31.790134	0	0	0	0	229.74	54.676899	23.9082	0	0	0	0	0	0	18.094989	24.467058	48.466022	0	42.780556	18.988	0	0	0	-7.427535	-0.905313	-15.65173	1	22	7	14	0	1	1	0	0	0	9	7	17	7	0	1	1	1	-2.2313	62.7101	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	1	0	0	0	0	0	0	0	0	0	0	0	0	3	2	0	0	0	0	0	0	0	C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O
1,040	11.599	11.599	0.139047	-4.760354	0.321645	324.182	311.078	324.035867	118	0	0.469171	-0.387488	0.469171	0.387488	1.285714	1.952381	2.52381	31.204462	10.040349	2.447641	-2.142283	2.383931	-2.338773	7.458297	-0.022785	2.635591	2.176581	663.672439	15.784093	10.371168	11.265595	9.687359	5.724148	7.254445	4.389928	5.629281	2.923933	3.409354	1.945573	2.286688	-1.33	36,879.826536	16.047672	5.811942	3.656152	115.966259	29.720719	24.415866	0	0	5.559267	13.512441	14.302263	9.359585	0	0	0	0	6.196844	12.170333	33.825536	7.822697	9.967957	0	24.415866	6.606882	32.59838	0	11.24901	0	0	7.822697	54.886616	13.825658	0	11.667418	15.785918	0	182.17	50.094455	24.367177	5.563451	0	6.196844	0	0	4.983979	9.507726	14.523686	19.967177	0	43.784842	19.574471	-1.704117	0	0	-4.542836	-0.680295	-4.760354	0.555556	21	6	11	0	1	1	0	1	1	7	6	12	4	0	1	1	2	-2.6658	65.3071	0	2	2	0	0	2	2	0	0	0	0	0	0	0	0	2	0	0	2	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O
1,041	3.993704	3.993704	0.636574	0.636574	0.52088	132.126	128.094	132.043596	48	0	0.180756	-0.24966	0.24966	0.180756	1	1.9	2.8	14.931813	10.519786	1.903664	-1.885648	1.976972	-1.852397	5.661275	1.146062	2.050414	2.888052	280.724688	6.811555	5.098255	5.098255	4.966326	2.833823	2.833823	1.787929	1.787929	1.149714	1.149714	0.723931	0.723931	-1.58	348.570462	5.22418	1.98258	0.699499	56.99166	0	11.844021	5.647177	0	0	0	0	19.935914	0	0	0	0	12.393687	6.196844	0	11.163878	19.935914	0	0	0	24.917851	0	0	0	0	0	19.935914	0	0	0	24.917851	11.163878	51.56	0	0	0	5.647177	5.516701	6.32732	18.590531	0	19.935914	0	0	0	15.657037	0	1.363426	0	0	6.31287	0	0	0	10	0	4	0	0	0	0	2	2	4	0	4	0	0	0	0	2	0.4198	35.128	0	0	0	0	0	4	0	0	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	0	0	C1=CN=C2C(=N1)C=NC=N2
1,042	3.912037	3.912037	0.712963	0.712963	0.545467	120.115	116.083	120.043596	44	0	0.179985	-0.341951	0.341951	0.179985	1.333333	2.333333	3.222222	14.979414	10.571148	1.906136	-1.796665	1.985756	-1.760255	5.66912	1.199668	2.332743	2.95466	282.935781	6.104448	4.573692	4.573692	4.466326	2.557359	2.557359	1.662559	1.662559	1.098111	1.098111	0.690821	0.690821	-1.45	254.26899	4.430955	1.512388	0.560794	50.981172	4.983979	11.844021	5.647177	0	0	0	0	14.951936	0	0	0	0	0	12.524164	0	11.163878	19.935914	0	0	0	18.851484	0	0	0	0	0	19.935914	0	0	0	18.851484	11.163878	54.46	0	0	0	5.647177	5.516701	6.32732	12.524164	0	19.935914	0	0	0	14.485926	0	1.585648	0	0	4.761759	0	0	0	9	1	4	0	0	0	0	2	2	3	1	4	0	0	0	0	2	0.3529	31.6837	0	0	0	0	0	4	1	0	0	0	0	0	0	0	3	1	0	0	1	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	C1=C2C(=NC=N1)N=CN2
1,043	5.159028	5.159028	0.775	0.775	0.464599	88.154	76.058	88.100048	38	0	-0.00768	-0.330473	0.330473	0.00768	0.833333	1.166667	1.333333	14.543172	10.312025	1.748758	-1.866287	1.767325	-2.034688	4.376847	0.755028	1.614331	2.339092	17.509775	4.828427	3.983128	3.983128	2.914214	2.316497	2.316497	1.284457	1.284457	0.658248	0.658248	0.288675	0.288675	-0.08	20.986301	5.92	4.92	3.92	38.513859	11.467335	0	0	0	0	0	0	0	0	0	0	25.931156	0	0	0	0	0	11.467335	12.841643	13.089513	0	0	11.467335	0	0	0	13.089513	0	0	12.841643	0	0	52.04	0	0	0	0	25.931156	0	0	0	0	11.467335	0	0	0	0	10.318056	0	0	2.131944	1.55	0	1	6	4	2	0	0	0	0	0	0	2	2	2	3	0	0	0	0	-0.316	27.3428	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	C(CCN)CN
1,044	10.320648	10.320648	0.19213	-0.552685	0.550757	123.115	118.075	123.043262	46	0	0.268401	-0.364209	0.364209	0.268401	1.555556	2.333333	2.666667	16.146854	10.436376	1.966178	-1.873544	1.84394	-2.121616	5.897149	0.099496	1.900373	2.981455	208.702909	6.690234	4.612077	4.612077	4.30453	2.363011	2.363011	1.454904	1.454904	0.815626	0.815626	0.426332	0.426332	-1.45	129.225339	5.68245	2.21218	1.218314	51.737054	5.733667	5.693928	0	0	5.90718	0	9.778516	4.983979	0	0	0	0	12.393687	6.196844	4.794537	5.90718	9.967957	5.733667	0	0	24.284459	0	5.733667	0	0	0	15.875137	0	0	10.488465	18.590531	0	68.87	5.90718	4.794537	5.693928	0	0	18.590531	0	0	9.967957	5.733667	0	0	17.604444	0	5.064444	-0.552685	0	4.21713	0	0	0	9	2	4	0	0	0	0	1	1	3	1	4	1	0	0	0	1	-0.4245	30.5499	0	0	0	0	0	2	0	0	0	0	1	1	0	0	2	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	C1=CN=C(C=N1)C(=O)N
1,045	10.098426	10.098426	0.030093	-1.052685	0.579387	124.099	120.067	124.027277	46	0	0.3556	-0.476467	0.476467	0.3556	1.555556	2.333333	2.666667	16.366394	10.463997	1.995403	-1.8614	1.863261	-1.985245	5.841425	0.068972	1.900373	2.981455	209.457797	6.690234	4.48194	4.48194	4.30453	2.297943	2.297943	1.395805	1.395805	0.782293	0.782293	0.409532	0.409532	-1.45	129.225339	5.68245	2.21218	1.218314	51.191397	5.106527	0	5.693928	0	0	5.969305	4.983979	9.778516	0	0	0	0	12.393687	6.196844	9.901065	5.969305	9.967957	0	0	0	24.284459	0	0	0	0	0	21.04379	0	0	10.488465	18.590531	0	63.08	5.969305	4.794537	5.693928	0	0	18.590531	0	0	9.967957	5.106527	0	0	17.177222	8.282315	-0.030093	-1.052685	0	3.956574	0	0	0	9	1	4	0	0	0	0	1	1	3	1	4	1	0	0	0	1	0.1748	28.9913	0	0	0	0	1	2	0	0	1	1	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	0	0	0	0	0	0	0	0	C1=CN=C(C=N1)C(=O)O
1,046	3.597222	3.597222	1.694444	1.694444	0.468343	68.079	64.047	68.037448	26	0	0.048663	-0.285756	0.285756	0.048663	1.6	2.6	2.8	15.077831	10.771708	1.561623	-1.491247	1.641353	-1.533718	4.71905	1.090982	1.760495	3.125	61.369931	3.535534	2.679264	2.679264	2.5	1.437147	1.437147	0.766387	0.766387	0.405898	0.405898	0.215166	0.215166	-0.79	22.886435	2.44753	0.884556	0.265162	29.828665	0	0	0	0	0	0	5.098682	0	5.098682	0	0	6.066367	12.393687	0	0	0	10.197364	0	0	0	18.460054	0	0	0	0	0	10.197364	0	0	0	18.460054	0	28.68	0	0	0	0	0	0	12.393687	6.066367	10.197364	0	0	0	0	6.208333	0	0	1.833333	3.458333	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	0	2	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CNN=C1
1,047	3.784722	3.784722	1.75	1.75	0.453148	79.102	74.062	79.042199	30	0	0.026729	-0.264737	0.264737	0.026729	0.833333	1.5	1.666667	14.597243	10.518815	1.580294	-1.696567	1.732473	-1.582529	4.877322	1.330989	1.719973	3	75.86114	4.242641	3.333965	3.333965	3	1.849731	1.849731	1.024564	1.024564	0.566487	0.566487	0.312602	0.312602	-0.85	34.399462	3.344175	1.552583	0.549001	36.651051	0	0	0	0	0	0	4.983979	0	0	0	6.066367	12.132734	12.393687	0	0	0	4.983979	0	0	0	30.592788	0	0	0	0	0	4.983979	0	0	0	30.592788	0	12.89	0	0	0	0	0	0	12.393687	18.199101	4.983979	0	0	0	3.784722	0	0	0	5.715278	3.5	0	0	0	6	0	1	0	0	0	0	1	1	1	0	1	0	0	0	0	1	1.0816	24.237	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	C1=CC=NC=C1
1,048	10.46037	10.46037	0.115741	-0.296713	0.625301	167.164	158.092	167.058243	64	0	0.153767	-0.505283	0.505283	0.153767	1.666667	2.333333	2.833333	16.259838	10.109535	2.087261	-2.039935	2.207509	-1.964497	5.811588	0.111286	2.091717	3.347557	309.416437	9.137828	6.611696	6.611696	5.701907	3.438246	3.438246	2.407094	2.407094	1.646009	1.646009	0.909904	0.909904	-1.42	518.745747	8.674518	3.317608	1.28588	69.495867	10.213055	5.749512	6.286161	0	0	0	9.778516	0	0	0	0	6.923737	11.760295	17.864261	15.007592	6.286161	4.983979	0	13.530619	0	23.017675	5.749512	0	0	5.749512	0	21.483194	6.606882	6.923737	21.615368	6.196844	0	70.42	0	9.901065	17.919845	17.54354	0	6.196844	6.923737	0	4.983979	5.106527	0	0	14.249583	18.059503	0.840185	-0.155972	0	1.883287	1.29008	0	0.25	12	2	4	0	0	0	0	1	1	4	2	4	2	0	0	0	1	0.40042	41.9491	0	1	1	0	0	1	0	1	0	0	1	1	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	CC1=NC=C(C(=C1O)C=O)CO
1,049	10.687482	10.687482	0.082454	-4.61381	0.5239	247.143	237.063	247.024574	88	0	0.469405	-0.505283	0.505283	0.469405	1.5625	2.1875	2.6875	31.204461	10.109428	2.170459	-2.087211	2.372412	-1.994211	7.458048	0.11112	2.183571	3.012376	454.086912	12.344935	8.32262	9.217047	7.348354	4.175842	5.706139	3.012995	4.252347	1.863891	2.32934	1.052556	1.359816	-1.27	2,487.087247	12.797889	4.712028	3.110491	90.953257	14.893351	5.749512	6.286161	0	0	7.822697	14.302263	4.565048	0	0	0	6.923737	11.760295	17.864261	28.776683	14.108858	4.983979	0	13.530619	0	23.017675	5.749512	0	0	5.749512	7.822697	26.16349	15.695677	6.923737	21.615368	6.196844	0	116.95	14.429579	14.466113	22.570343	6.286161	0	13.120581	0	0	9.507726	9.786823	14.666455	0	31.401772	9.464458	0.281856	-0.317767	0	1.594077	0.995181	-4.61381	0.25	16	3	7	0	0	0	0	1	1	5	3	8	4	0	0	0	1	0.51742	52.8594	0	0	0	0	0	1	0	1	0	0	1	1	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O
1,050	9.45588	9.45588	0.087083	-0.145463	0.582471	168.196	156.1	168.089878	66	0	0.141112	-0.505699	0.505699	0.141112	1.583333	2.25	2.75	16.259047	10.094065	2.080287	-2.077534	2.221562	-2.03786	5.396933	0.278689	2.091717	3.253293	286.631504	9.137828	6.910555	6.910555	5.701907	3.67567	3.67567	2.558246	2.558246	1.804675	1.804675	1.048277	1.048277	-1.13	518.745747	8.961996	3.511903	1.391481	70.674236	15.946722	5.749512	0	0	0	0	4.983979	0	0	0	0	6.923737	23.868503	12.30081	10.213055	0	4.983979	5.733667	20.075376	0	23.017675	5.749512	5.733667	0	5.749512	0	15.197033	13.151638	6.923737	16.820831	6.196844	0	79.37	0	5.106527	18.90115	16.820831	0	6.196844	6.923737	0	4.983979	10.840195	0	0	3.892546	18.314086	7.089861	0.087083	0	1.525046	1.758043	0	0.375	12	4	4	0	0	0	0	1	1	4	3	4	2	0	0	0	1	0.04662	44.453	0	1	1	0	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	CC1=NC=C(C(=C1O)CN)CO
1,051	10.514125	10.514125	0.036751	-4.538696	0.558968	248.175	235.071	248.056208	90	0	0.469405	-0.505699	0.505699	0.469405	1.5625	2.1875	2.6875	31.204461	10.093965	2.166889	-2.112714	2.374055	-2.051952	7.458044	0.187873	2.183571	2.966682	430.682001	12.344935	8.621479	9.515906	7.348354	4.413266	5.943563	3.164146	4.403499	2.022558	2.488006	1.190036	1.497296	-0.98	2,487.087247	13.086578	4.901572	3.260423	92.131625	20.627018	5.749512	0	0	0	7.822697	9.507726	4.565048	0	0	0	6.923737	23.868503	12.30081	23.982146	7.822697	4.983979	5.733667	20.075376	0	23.017675	5.749512	5.733667	0	5.749512	7.822697	19.877329	22.240434	6.923737	16.820831	6.196844	0	125.9	7.822697	9.671576	18.90115	16.820831	0	6.196844	6.923737	0	9.507726	15.520491	14.826867	0	20.931782	9.615708	6.556794	-0.074711	0	1.367963	1.286515	-4.538696	0.375	16	5	7	0	0	0	0	1	1	5	4	8	4	0	0	0	1	0.16362	55.3633	0	0	0	0	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	CC1=NC=C(C(=C1O)CN)COP(=O)(O)O
1,052	9.37588	9.37588	0.037917	-0.28662	0.585831	169.18	158.092	169.073893	66	0	0.142142	-0.505659	0.505659	0.142142	1.333333	2	2.5	16.269631	10.102251	2.086529	-2.072651	2.226874	-1.976665	5.393081	0.253754	2.091717	3.253293	285.876616	9.137828	6.780418	6.780418	5.701907	3.58365	3.58365	2.512235	2.512235	1.758665	1.758665	0.996937	0.996937	-1.13	518.745747	8.961996	3.511903	1.391481	70.128579	15.319582	5.749512	0	0	0	0	4.983979	0	0	0	0	6.923737	17.323747	18.907692	15.319582	0	4.983979	0	20.137501	0	23.017675	5.749512	0	0	5.749512	0	20.303561	13.213764	6.923737	16.820831	6.196844	0	73.58	0	5.106527	18.963276	16.820831	0	6.196844	6.923737	0	4.983979	10.213055	0	0	3.836991	27.034457	1.265602	-0.037917	0	1.445046	1.122488	0	0.375	12	3	4	0	0	0	0	1	1	4	3	4	2	0	0	0	1	0.08022	42.4844	0	2	2	0	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	CC1=NC=C(C(=C1O)CO)CO
1,053	10.482875	10.482875	0.153657	-4.579513	0.562167	249.159	237.063	249.040224	90	0	0.469405	-0.505659	0.505659	0.469405	1.5	2.125	2.625	31.204461	10.102147	2.169464	-2.109103	2.374679	-2.003172	7.458043	0.185567	2.183571	2.966682	428.781866	12.344935	8.491342	9.385769	7.348354	4.321246	5.851542	3.118136	4.357488	1.976547	2.441996	1.138696	1.445956	-0.98	2,487.087247	13.086578	4.901572	3.260423	91.585968	19.999878	5.749512	0	0	0	7.822697	9.507726	4.565048	0	0	0	6.923737	17.323747	18.907692	29.088673	7.822697	4.983979	0	20.137501	0	23.017675	5.749512	0	0	5.749512	7.822697	24.983857	22.302559	6.923737	16.820831	6.196844	0	120.11	21.036461	9.671576	16.876415	5.693928	0	6.196844	6.923737	0	9.507726	14.893351	14.740062	0	20.813726	18.551463	0.707273	-0.199711	0	1.287963	0.65096	-4.579513	0.375	16	4	7	0	0	0	0	1	1	5	4	8	4	0	0	0	1	0.19722	53.3947	0	1	1	0	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	CC1=NC=C(C(=C1O)CO)COP(=O)(O)O
1,054	3.854167	3.854167	0.732639	0.732639	0.441092	82.106	76.058	82.053098	32	0	0.106823	-0.372232	0.372232	0.106823	1.666667	2.666667	2.833333	14.988585	10.601159	1.734328	-1.939239	1.711187	-2.063471	5.709078	0.879328	1.719973	2.462498	71.548875	4.242641	3.386371	3.386371	3	1.883322	1.883322	1.053	1.053	0.588126	0.588126	0.330046	0.330046	-0.79	34.399462	3.401939	1.598147	0.577583	36.583828	5.316789	6.668691	0	0	0	0	4.992405	0	0	0	0	12.275975	6.214601	0	0	6.214601	5.316789	4.992405	0	6.668691	12.275975	0	5.316789	0	0	0	12.883292	0	0	0	17.26838	0	24.39	0	0	0	0	6.668691	0	6.214601	12.275975	10.309193	0	0	0	3.854167	2.90625	0	0	0	5.506944	0.732639	0	0.25	6	1	2	0	1	1	0	0	0	2	1	2	0	0	0	0	1	0.1316	25.6347	0	0	0	0	0	0	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	C1NC=CC=N1
1,055	8.706296	8.706296	0.310185	-0.474537	0.450466	126.111	120.063	126.031694	48	0	0.19975	-0.504161	0.504161	0.19975	0.888889	1.333333	1.666667	16.32774	10.283206	2.004409	-1.960935	2.322273	-1.672684	5.471937	0.367699	1.828959	3.247835	199.293	6.853371	4.573692	4.573692	4.215214	2.414837	2.414837	1.644871	1.644871	0.993428	0.993428	0.519489	0.519489	-1.38	109.737515	5.751234	1.85388	0.887203	51.814104	15.319582	0	17.248535	0	0	0	0	0	0	0	6.066367	12.132734	0	0	15.319582	0	0	0	0	0	18.199101	17.248535	0	0	17.248535	0	15.319582	0	0	0	18.199101	0	60.69	5.749512	0	11.499024	0	0	18.199101	0	0	0	15.319582	0	0	0	26.086481	0	-1.094907	4.008426	0	0	0	0	9	3	3	0	0	0	1	0	1	3	3	3	0	0	0	0	1	0.8034	31.4364	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	1	0	0	0	0	0	0	0	0	0	0	0	1	3	3	0	0	0	0	0	0	0	0	0	C1=CC(=C(C(=C1)O)O)O
1,056	9.586875	9.586875	2.847222	-5.300347	0.440089	176.965	173.941	176.935949	56	0	0.475593	-0.755947	0.755947	0.475593	1.222222	1.555556	1.555556	31.270127	15.708965	2.200165	-2.141744	2.50771	-2.006164	7.589936	-0.211876	1.143156	4.074479	147.355172	7.707107	3.869061	5.657916	3.707107	1.512871	4.538613	1.040782	3.612245	0.209545	1.885901	0.134412	1.209708	0.26	27.435741	9.26	2.476089	8.26	49.764011	19.573646	0	0	0	7.822697	7.822697	4.565048	8.87568	0	0	0	0	0	0	33.014374	15.645394	0	0	0	0	0	0	4.893412	0	0	15.645394	14.680235	13.440728	0	0	0	0	127.12	15.645394	14.023508	0	0	0	0	0	0	4.310631	14.680235	21.949861	0	32.574444	0	0	0	0	0	0	-10.413194	0	9	3	7	0	0	0	0	0	0	4	3	9	2	0	0	0	0	-1.4436	22.9544	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	OP(=O)(O)OP(=O)(O)[O-]
1,057	10.122269	10.122269	0.217593	-0.96963	0.490259	129.115	122.059	129.042593	50	0	0.328016	-0.479655	0.479655	0.328016	1.777778	2.444444	2.666667	16.368431	10.181888	2.232312	-1.976025	2.075149	-2.169907	5.798847	-0.138178	2.139278	2.503951	154.282097	6.853371	4.689047	4.689047	4.198377	2.640833	2.640833	1.955228	1.955228	1.1879	1.1879	0.718279	0.718279	-0.9	130.49593	6.223457	2.144233	1.261328	51.8385	10.213055	6.041841	0	0	0	5.969305	4.992405	4.794537	0	0	0	0	12.635422	6.103966	15.007592	12.183906	0	4.992405	18.566629	0	0	0	0	0	0	0	34.542768	4.794537	0	6.420822	4.992405	0	69.89	18.115113	4.794537	6.420822	0	0	6.214601	0	0	4.992405	10.213055	0	0	13.663935	17.041991	0	-0.96963	-0.722222	0.819259	0	0	0.6	9	2	4	0	1	1	0	0	0	3	2	4	1	0	0	0	1	-0.725	30.5396	1	1	1	0	0	0	0	0	1	1	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1C(C=NC1C(=O)O)O
1,058	9.543981	9.543981	0.824074	-1.37963	0.445928	88.062	84.03	88.016044	34	0	0.371343	-0.475509	0.475509	0.371343	1.5	1.666667	1.666667	16.375309	10.477445	1.98467	-1.726051	1.614051	-2.05276	6.31033	-0.147548	1.360964	3.567703	72.0391	5.154701	3.26371	3.26371	2.642734	1.381855	1.381855	0.861339	0.861339	0.301176	0.301176	0	0	-0.86	13.60964	5.14	1.545017	1.458471	34.586413	5.106527	0	0	5.783245	0	5.969305	4.794537	4.794537	0	0	0	0	6.923737	0	14.695602	11.75255	0	0	6.923737	0	0	0	0	0	0	0	16.859078	9.589074	0	6.923737	0	0	54.37	11.75255	9.589074	0	0	6.923737	0	0	0	0	5.106527	0	0	18.893519	7.641204	0	-2.203704	0	0	1.002315	0	0.333333	6	1	3	0	0	0	0	0	0	2	1	3	1	0	0	0	0	-0.34	18.3168	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	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	CC(=O)C(=O)O
1,059	8.548611	8.548611	5.388889	-5.388889	0.303344	94.97	94.97	94.955066	32	0	-0.158702	-0.822417	0.822417	0.158702	1.2	1.2	1.2	31.204228	15.771697	1.442961	-2.359024	2.02789	-2.235198	7.400072	-0.431929	0.721928	3.472066	49.78354	4.5	2.080207	2.974634	2	0.730297	2.19089	0.447214	1.341641	0	0	0	0	0.11	3.60964	5.11	1.06483	1,512.242231	28.306621	19.245283	0	0	0	0	0	0	0	7.822697	0	0	0	0	0	19.245283	7.822697	0	0	0	0	0	0	14.680235	0	0	7.822697	0	4.565048	0	0	0	0	86.25	7.822697	0	0	0	0	0	0	0	0	19.245283	8.548611	0	25.645833	0	0	0	0	0	0	-5.388889	0	5	0	4	0	0	0	0	0	0	4	0	5	0	0	0	0	0	-2.8246	7.6065	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	[O-]P(=O)([O-])[O-]
1,060	10.412891	10.412891	0.007171	0.007171	0.566525	320.429	292.205	320.198759	128	0	0.206823	-0.503963	0.503963	0.206823	0.956522	1.521739	2.043478	16.518412	9.992048	2.21889	-2.167482	2.479272	-1.980616	5.655986	0.313707	2.496076	3.05027	608.531007	17.56855	14.986945	14.986945	10.827805	7.772912	7.772912	5.942014	5.942014	3.884256	3.884256	2.438325	2.438325	-2.1	80,655.710626	18.947847	8.511008	4.682809	138.612003	19.686781	0	11.499024	11.499024	0	0	0	0	0	0	23.298249	46.957414	11.126903	14.219595	19.686781	0	0	0	46.957414	14.219595	34.425152	22.998047	9.473726	0	22.998047	0	24.43265	6.420822	6.923737	44.739758	23.298249	0	58.92	0	10.213055	22.998047	17.547725	12.841643	25.365804	6.923737	0	32.923252	9.473726	10.305997	0	0	20.650832	3.821194	0.358747	0	6.803427	8.018092	2.875046	0.473684	23	2	4	0	0	0	1	0	1	4	2	4	7	0	0	0	1	4.65862	93.7386	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	1	0	2	0	0	0	0	0	2	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)CCC=C(C)C
1,061	11.791716	11.791716	0.099648	-0.900183	0.436661	275.268	262.164	275.101839	104	0	0.283977	-0.388108	0.388108	0.283977	1.3	2.1	2.8	16.329385	10.083996	2.305357	-2.178903	2.185812	-2.410533	6.337256	-0.113497	2.931567	1.732672	616.582334	14.275656	10.392875	10.392875	9.558551	6.086554	6.086554	4.641772	4.641772	3.299492	3.299492	2.247258	2.247258	-2.16	51,073.758389	12.852739	4.745203	2.091469	113.682625	21.263511	6.103966	5.83562	5.959555	5.90718	0	4.794537	4.992405	9.984809	0	12.15204	0	18.332462	17.718912	15.007592	23.916955	5.316789	20.710882	18.249774	6.544756	23.298249	0	11.050456	0	0	0	58.924539	4.794537	0	0	38.275463	0	132.66	18.115113	15.007592	17.837015	17.690965	0	12.290621	6.07602	0	20.294003	5.733667	0	0	23.279939	22.131102	6.347478	-0.302246	-0.37523	2.948912	0.303378	0	0.333333	20	5	8	1	2	3	0	0	0	7	4	8	3	0	0	0	3	-2.1294	72.5267	0	2	2	0	0	0	0	0	0	0	1	1	0	3	3	1	1	0	0	0	0	0	1	1	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	C1=CC(C(C1NCC2=C3C(=NC(=NC3=O)N)N=C2)O)O
1,062	10.520038	10.520038	0.471667	-2.14081	0.318031	192.167	180.071	192.063388	76	0	0.335386	-0.479111	0.479111	0.335386	1.153846	1.538462	1.846154	16.414637	9.796227	2.478476	-2.368293	2.287045	-2.555077	5.769894	-0.186538	1.99566	2.786601	203.028307	10.223615	6.790581	6.790581	5.865697	3.866204	3.866204	3.370273	3.370273	2.280195	2.280195	1.44784	1.44784	-0.69	550.802038	10.391235	3.224151	1.80417	74.055763	25.532637	6.103966	5.601051	0	0	5.969305	0	4.794537	0	0	0	0	12.841643	12.207933	30.327174	5.969305	0	0	36.754593	0	0	0	0	0	0	0	55.414892	4.794537	0	12.841643	0	0	118.22	42.723899	9.901065	0	0	0	0	0	0	0	20.42611	0	0	10.520038	45.196675	-2.14081	-1.502315	0	-5.156921	0	0	0.857143	13	5	6	1	0	1	0	0	0	5	5	6	1	1	0	1	1	-2.3214	39.84	1	4	3	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	C1C(C(C(CC1(C(=O)O)O)O)O)O
1,063	11.151855	11.151855	0.177547	-0.503545	0.877602	324.424	300.232	324.183778	126	0	0.119124	-0.496743	0.496743	0.119124	1.416667	2.291667	3	16.465327	9.733492	2.417618	-2.5027	2.417007	-2.544133	5.834889	-0.044441	2.661658	1.687085	760.387301	16.681434	14.058926	14.058926	11.70704	8.68299	8.68299	6.974394	6.974394	5.819484	5.819484	4.444306	4.444306	-1.91	512,499.659037	15.608011	6.187608	2.502406	142.313426	9.84339	5.749512	0	0	0	0	9.883888	0	0	6.578936	6.07602	61.051132	24.169665	18.730465	9.84339	10.902925	9.883888	11.835812	24.98745	20.19931	48.680719	5.749512	4.736863	0	5.749512	0	41.231567	0	11.835812	24.509061	43.117268	10.902925	45.59	6.103966	5.106527	6.041841	11.835812	41.726223	6.420822	13.306641	24.265468	22.538844	4.736863	5.349572	0	6.858527	12.130807	1.846194	2.006859	7.957657	5.620375	6.068442	1.661567	0.45	24	1	4	0	3	3	1	1	2	4	1	4	4	0	3	3	5	3.1732	95.0268	0	1	1	0	0	1	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	1	4	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	3	0	1	0	0	0	0	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
1,064	10.42287	10.42287	0.300926	-1.339815	0.66825	167.12	162.08	167.021858	62	0	0.35489	-0.477579	0.477579	0.35489	1.25	1.916667	2.333333	16.373081	10.17747	2.150889	-1.96696	2.037749	-2.090899	5.994918	0.064606	2.040124	3.267076	300.93319	9.137828	5.890188	5.890188	5.625898	3.042609	3.042609	2.009874	2.009874	1.240698	1.240698	0.748305	0.748305	-1.91	475.348829	8.189108	2.99667	1.392377	67.292447	10.213055	0	5.693928	0	0	11.938611	0	14.573053	0	0	0	12.132734	6.196844	5.563451	19.802129	11.938611	4.983979	0	0	0	29.586957	0	0	0	0	0	27.135644	0	0	20.846454	18.329578	0	87.49	17.632539	9.589074	5.563451	0	0	18.329578	0	0	4.983979	10.213055	0	0	24.242315	16.999907	-0.740741	-2.631019	2.564167	1.232037	0	0	0	12	2	5	0	0	0	0	1	1	3	2	5	2	0	0	0	1	0.478	38.1556	0	0	0	0	2	1	0	0	2	2	2	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	0	0	C1=CC(=C(N=C1)C(=O)O)C(=O)O
1,065	12.564049	12.564049	0.069281	-5.218486	0.056725	781.662	737.31	781.241896	298	0	0.472536	-0.481229	0.481229	0.472536	0.943396	1.566038	2.188679	31.204698	9.759534	2.420966	-2.469157	2.446377	-2.561572	7.469993	-0.144416	3.061932	1.542036	1,668.370269	39.783364	28.321839	29.216266	24.682157	16.458239	17.953684	12.852283	14.258412	8.897234	9.955235	6.12407	7.021402	-4.22	90,713,031,425.11974	43.186568	18.698022	12.423344	299.103374	56.17259	42.31741	0	11.814359	5.559267	31.420356	38.1936	18.94866	0	0	0	51.366573	25.42824	18.2743	78.224332	43.362835	20.601534	5.917906	106.935665	18.051548	26.401536	0	26.782497	5.817863	0	7.822697	142.126329	44.00605	5.917906	57.43294	9.589074	0	375.74	136.274262	68.552857	30.140864	12.841643	6.923737	4.89991	0	10.633577	14.491704	14.736802	21.932656	0	99.194112	73.589305	-1.252818	-6.777569	-3.804308	-9.203147	-0.654191	-5.218486	0.689655	53	12	23	1	1	2	0	1	1	15	12	24	20	1	0	1	3	-3.6561	175.4507	3	4	4	0	0	2	2	0	3	3	5	2	1	0	1	4	0	0	2	0	0	0	2	0	1	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1C2CC(CCC2CC3=C1NC(=O)NC3=O)O)O)O)O
1,066	2.041667	2.041667	1.75	1.75	0.402817	62.137	56.089	62.019021	20	0	-0.018678	-0.168862	0.168862	0.018678	1.333333	1.333333	1.333333	32.166235	11.912765	1.322962	-1.509502	1.699645	-1.253945	7.974132	2.370868	0.918296	1.632993	2.754888	2.707107	2.408248	3.224745	1.414214	0.816497	2.44949	0.408248	1.224745	0	0	0	0	0.35	2.754888	3.35	2.35	2.35	25.227303	0	0	0	0	0	0	0	0	11.761885	0	0	12.511538	0	0	0	11.761885	0	0	0	12.511538	0	0	0	0	0	11.761885	12.511538	0	0	0	0	0	0	0	0	0	0	0	0	11.761885	12.511538	0	0	0	1.75	0	0	0	0	0	4.083333	0	0	1	3	0	0	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0.9792	19.439	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	CSC
1,067	10.970711	10.970711	0.631674	-0.641246	0.110522	721.167	644.559	720.584532	292	0	0.101085	-0.383995	0.383995	0.101085	0.433962	0.716981	1.037736	16.275119	9.809051	2.28712	-2.29503	2.412999	-2.172722	5.453381	0.166785	3.101563	1.619061	1,556.308019	39.174787	35.583933	35.583933	25.276672	20.652263	20.652263	16.251903	16.251903	10.782463	10.782463	6.95834	6.95834	-3.2	139,033,178,754.60046	45.95593	25.752763	19.103297	326.230007	10.213055	12.207933	0	0	0	0	0	0	0	0	117.458465	187.822808	0	0	10.213055	0	0	0	177.757629	0	139.731577	0	0	0	0	0	10.213055	0	0	188.884532	128.604674	0	40.46	12.207933	10.213055	0	6.420822	92.90215	63.847301	0	31.189205	110.921796	0	0	0	0	21.734437	15.218387	0	7.683436	34.379882	22.150525	0	0.529412	53	2	2	1	0	1	1	0	1	2	2	2	23	0	0	0	2	15.5253	234.0466	0	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16	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	CC1=C(C(C2=CC=CC=C2C1O)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
1,068	10.339561	10.339561	0.28992	0.28992	0.358458	284.443	256.219	284.214016	114	0	0.1426	-0.298553	0.298553	0.1426	1.095238	1.761905	2.380952	16.128466	9.724055	2.257587	-2.324858	2.402587	-2.185144	5.664843	-0.103647	2.37265	2.797306	522.041669	15.880469	14.071021	14.071021	9.864209	7.719518	7.719518	6.581342	6.581342	4.104525	4.104525	2.795238	2.795238	-1.63	29,802.856268	17.421626	7.970554	5.706878	129.380827	0	6.286161	0	0	0	0	4.794537	0	0	0	55.373784	62.670896	0	0	4.794537	6.286161	0	5.41499	53.881151	0	58.748539	0	0	0	0	0	6.286161	4.794537	5.41499	53.881151	58.748539	0	17.07	0	4.794537	5.41499	0	11.859265	35.981778	6.07602	19.075777	45.923009	0	0	0	10.339561	0	5.479676	0	0	16.648218	10.949212	0	0.45	21	0	1	1	0	1	0	0	0	1	0	1	5	0	0	0	1	5.7169	92.19	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
1,069	8.805606	8.805606	0.098499	0.098499	0.660593	286.459	256.219	286.229666	116	0	0.06175	-0.392286	0.392286	0.06175	1.190476	1.904762	2.52381	16.249499	9.724055	2.257593	-2.324858	2.402597	-2.185144	5.365892	0.341823	2.37265	2.775853	495.931456	15.880469	14.239742	14.239742	9.864209	7.874959	7.874959	6.665291	6.665291	4.186855	4.186855	2.84439	2.84439	-1.34	29,802.856268	17.710865	8.187904	5.887343	130.013539	5.106527	0	0	0	0	0	0	0	0	0	67.022909	51.021771	0	6.606882	5.106527	0	0	5.41499	53.881151	6.606882	58.748539	0	0	0	0	0	11.713409	0	5.41499	53.881151	58.748539	0	20.23	0	0	6.606882	5.41499	5.573105	35.981778	6.07602	19.075777	45.923009	5.106527	0	0	0	8.805606	5.658978	0	0	16.284795	11.167287	0	0.5	21	1	1	1	0	1	0	0	0	1	1	1	5	0	0	0	1	5.5103	93.2118	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
1,070	12.165194	12.165194	0.051628	-1.637936	0.328412	376.369	356.209	376.138284	144	0	0.349448	-0.393579	0.393579	0.349448	1.074074	1.740741	2.407407	16.374547	10.063613	2.27104	-2.246588	2.240798	-2.419515	5.80553	-0.080231	2.620682	2.275289	1,075.453995	19.877951	14.747957	14.747957	12.722453	8.294805	8.294805	6.498746	6.498746	4.569543	4.569543	2.894217	2.894217	-2.66	876,018.005336	19.111322	7.158061	3.470654	152.292324	24.993209	18.311899	11.518332	0	5.559267	5.689743	9.778516	9.778516	4.983979	0	0	37.107112	0	24.18504	20.42611	11.033401	19.519035	0	38.70413	6.606882	44.097722	11.518332	11.24901	0	0	0	64.863926	6.544756	13.847474	11.126903	21.721809	22.551734	161.56	36.167791	24.908657	18.063089	11.033401	11.126903	4.5671	12.132734	13.847474	14.951936	5.106527	1.401515	0	33.997489	38.794759	1.112541	-0.051628	3.530317	-4.680411	2.728752	0	0.411765	27	5	10	0	2	2	1	0	1	9	5	10	5	0	0	0	3	-1.72356	95.6209	0	4	4	0	0	4	1	0	0	0	0	0	0	0	3	1	0	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	0	0	0	0	0	0	0	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
1,071	10.506963	10.506963	0.788171	-4.947221	0.298734	310.088	297.992	309.985484	108	0	0.471522	-0.387396	0.471522	0.387396	1	1.555556	2	31.205997	10.142988	2.462299	-2.150206	2.418704	-2.34216	7.460891	-0.125048	2.395868	2.587719	371.629862	14.137828	8.635458	10.424312	7.9948	4.450725	7.511318	3.406439	5.837764	1.966776	2.934607	1.245152	2.031338	0.1	4,796.526949	16.155249	5.613519	4.998517	100.398448	34.523564	18.311899	6.290027	0	0	15.645394	9.047494	9.130097	0	0	0	0	0	6.606882	52.701155	15.645394	0	0	24.601926	6.606882	0	0	0	0	0	15.645394	60.995509	22.914454	0	0	0	0	183.21	46.854202	19.343151	0	0	0	0	0	0	13.784357	19.573646	33.644549	0	33.807669	18.708333	0	0	0	-6.688449	-0.788171	-9.739487	1	18	6	11	0	1	1	0	0	0	7	6	13	5	0	1	1	1	-2.3483	51.7998	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	1	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	C(C1C(C(C(O1)OP(=O)(O)O)O)O)OP(=O)(O)O
1,072	10.371426	10.371426	0.584082	-4.793509	0.336373	230.109	219.021	230.019154	84	0	0.471522	-0.393566	0.471522	0.393566	1.285714	1.857143	2.214286	31.204463	10.143102	2.451467	-2.147133	2.404509	-2.33818	7.458498	-0.125578	2.297603	2.611176	237.886138	10.930721	6.924534	7.818961	6.348354	3.713129	5.243426	2.80267	3.994643	1.739744	2.222155	1.087754	1.532823	-0.05	1,001.754864	12.021685	4.213447	2.720387	78.941058	29.843268	18.311899	6.290027	0	0	7.822697	4.523747	4.565048	0	0	0	0	0	6.606882	38.932064	7.822697	0	0	24.601926	6.606882	0	0	0	0	0	7.822697	56.315213	13.825658	0	0	0	0	136.68	39.031505	4.565048	0	0	0	0	0	0	9.26061	25.106405	19.054829	0	16.789414	26.94922	0	0	0	-5.776983	-0.584082	-4.793509	1	14	5	8	0	1	1	0	0	0	6	5	9	3	0	1	1	1	-2.4653	40.8895	0	3	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	C(C1C(C(C(O1)OP(=O)(O)O)O)O)O
1,073	12.28913	12.28913	0.061373	-1.338116	0.137738	475.436	454.268	475.099816	174	0	0.33652	-0.480086	0.480086	0.33652	1.09375	1.75	2.28125	32.166537	10.136027	2.280894	-2.177177	2.319861	-2.491489	7.991115	-0.735909	2.720239	2.959528	924.470507	24.421921	16.333548	17.150045	14.916499	8.783421	9.769019	6.223954	7.285789	3.840142	4.996367	2.214801	3.244901	-3.79	4,540,097.507902	26.245448	12.158189	8.522592	183.184057	26.580299	24.694805	0	11.814359	9.846622	23.313383	19.178149	10.414506	0	11.761885	0	12.487189	18.240042	14.709614	49.652332	46.889628	10.633577	5.733667	29.820808	12.29761	28.013232	0	16.367245	11.374773	0	11.761885	78.608445	19.178149	9.81413	12.841643	23.094585	0	239.44	57.915416	34.199532	29.177367	0	23.894619	6.066367	0	0	10.633577	21.153975	0	0.792108	67.077518	40.001035	4.51795	-4.509602	0.571373	-0.548118	-0.735597	0	0.375	32	8	15	0	0	0	1	0	1	8	7	16	13	0	0	0	1	-0.7444	104.7352	2	0	0	0	0	0	0	0	2	2	4	2	0	0	2	2	1	0	0	0	0	0	2	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	C1=CC(=C(C=C1[N+](=O)O)[N+](=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
1,074	10.933809	10.933809	0.149708	-0.250031	0.510767	249.401	230.249	249.085721	88	0	0.216913	-0.36968	0.36968	0.216913	1.333333	2	2.466667	32.166732	10.112063	2.105192	-2.122788	2.216229	-2.106486	8.136315	-0.117733	2.110189	3.649983	209.599069	11.681798	9.0693	10.780223	7.057749	5.123028	6.635136	3.455818	5.380315	1.982981	3.377845	1.312128	2.788124	-0.16	1,380.063282	14.84	9.094017	10.129017	100.964842	5.733667	0	5.115277	5.90718	0	0	9.589074	0	12.628789	0	18.182707	25.015318	18.594497	0	9.589074	35.413131	0	5.733667	44.277783	5.752854	0	0	5.733667	0	0	24.390674	22.025248	9.589074	0	39.027845	0	0	60.16	0	9.589074	11.022457	11.67076	31.43614	11.761885	6.923737	0	12.628789	5.733667	0	5.54024	21.43195	0.490334	5.038259	0.542395	0	4.096114	1.582929	0	0.8	15	2	3	0	0	0	0	0	0	4	2	5	8	0	0	0	0	2.0003	68.1924	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	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	1	0	0	1	1	0	CC(=O)SC(CCCCC(=O)N)CCS
1,075	11.212054	11.212054	0.077285	-1.451031	0.311376	398.421	378.261	398.112881	146	0	0.371847	-0.475499	0.475499	0.371847	1.296296	2.037037	2.740741	32.215752	10.136203	2.462204	-2.158654	2.322079	-2.356339	7.957532	-0.148398	3.168129	1.690154	860.33512	19.714814	14.426261	15.242757	12.790601	8.091154	10.062352	6.259839	8.56437	4.363344	6.16196	2.890547	4.427656	-2.28	1,252,386.909919	19.480717	7.760914	3.877594	156.085068	25.790113	41.661627	17.692941	5.783245	0	5.969305	9.361637	19.746473	0	0	0	10.894981	0	19.003911	29.64552	39.629272	19.519035	0	30.960622	23.495144	12.65464	0	5.733667	5.817863	0	0	82.664543	25.220918	0	12.648723	12.65464	11.163878	173.68	36.292351	19.802129	23.133665	22.669585	0	17.22174	0	6.255769	14.951936	15.577058	7.319758	0	33.874338	29.380519	6.500448	-1.348644	0	0.538382	0	-0.375912	0.533333	27	5	11	0	1	1	0	2	2	10	4	12	7	0	1	1	3	-1.6804	95.9418	1	2	2	1	0	4	0	0	1	1	2	1	0	0	4	0	1	0	0	0	0	0	0	0	1	0	0	1	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C[S+](CCC(=O)C(=O)O)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
1,076	10.402237	10.402237	0.065492	-1.060094	0.464134	355.444	332.26	355.154686	132	0	0.167139	-0.387315	0.387315	0.167139	1.291667	2.083333	2.833333	32.215752	10.136229	2.460536	-2.158728	2.321621	-2.354516	7.957214	-0.028962	3.103866	1.778302	698.199658	17.26722	13.447007	14.263504	11.524076	7.763994	9.735191	5.923739	8.228269	4.144146	6.027313	2.846418	4.509136	-1.46	362,174.605992	17.365856	7.194684	3.195491	141.942739	26.417253	41.661627	17.692941	0	0	0	4.5671	14.951936	0	0	0	17.439737	6.420822	12.583089	14.949918	27.876721	19.519035	5.733667	30.960622	30.0399	12.65464	0	11.467335	5.817863	0	0	72.350222	15.631844	0	12.648723	12.65464	11.163878	145.33	24.5398	10.213055	16.712844	23.461488	12.173675	12.65464	4.5671	0	21.207705	16.204198	7.518567	0	12.226944	20.743473	12.236898	1.930848	0	2.681726	0.651607	0.065492	0.642857	24	6	9	0	1	1	0	2	2	9	4	10	6	0	1	1	3	-1.3754	92.3534	0	2	2	1	0	4	0	0	0	0	0	0	0	0	4	0	2	0	0	0	0	0	0	0	1	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C[S+](CCCN)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
1,077	10.809221	10.809221	0.215933	-1.164939	0.32886	399.453	376.269	399.144515	148	0	0.320158	-0.480084	0.480084	0.320158	1.37037	2.111111	2.814815	32.215752	10.136167	2.462009	-2.159461	2.322281	-2.369789	7.957249	-0.138056	3.168129	1.681685	819.091449	19.714814	14.672713	15.489209	12.790601	8.313734	10.284931	6.514916	8.819447	4.541737	6.371931	2.968312	4.627867	-1.99	1,252,386.909919	19.762817	7.94124	3.987346	157.263437	31.52378	47.703468	17.692941	0	0	5.969305	9.361637	14.951936	0	0	0	10.894981	6.420822	12.583089	24.850982	33.846027	19.519035	5.733667	37.002463	23.495144	12.65464	0	11.467335	5.817863	0	0	82.923139	20.426381	0	12.648723	12.65464	11.163878	182.63	36.550946	15.007592	16.712844	29.090407	0	17.22174	0	6.255769	14.951936	21.310725	7.407551	0	22.951276	29.681417	12.094708	0.254378	-0.907255	1.308561	0	-0.235079	0.6	27	7	11	0	1	1	0	2	2	10	5	12	7	0	1	1	3	-1.9222	98.9102	1	2	2	1	0	4	0	0	1	1	1	0	0	0	4	0	2	0	0	0	0	0	0	0	1	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
1,078	10.089237	10.089237	0.110139	-1.108436	0.511326	179.197	170.125	179.025229	64	0	0.320832	-0.480623	0.480623	0.320832	1.454545	2	2.363636	32.166492	10.376069	2.107968	-2.023031	2.001516	-2.32297	7.995063	-0.13781	1.860992	3.387645	160.561407	8.853371	5.688086	6.504583	5.036581	2.816622	3.971323	1.853598	2.883854	0.840144	1.886038	0.344491	1.033474	-0.75	182.377185	10.25	4.974444	5.682432	67.573532	15.946722	6.041841	0	0	0	11.938611	9.589074	0	0	11.761885	0	0	5.752854	5.752854	19.802129	23.700496	0	5.733667	6.041841	11.505707	0	0	5.733667	0	0	11.761885	39.699213	9.589074	0	0	0	0	100.62	17.980451	9.589074	11.505707	0	11.761885	0	0	0	0	15.946722	0	0.992407	20.03081	16.417363	5.089394	-2.05715	-0.972824	0	0	0	0.6	11	4	5	0	0	0	0	0	0	4	3	6	5	0	0	0	0	-0.7839	40.572	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	1	0	0	C(C(C(=O)O)N)SCC(=O)O
1,079	10.043194	10.043194	0.789352	-2.16088	0.491369	148.114	140.05	148.037173	58	0	0.335499	-0.481139	0.481139	0.335499	1.4	1.8	1.9	16.411844	10.038803	2.319614	-2.131836	2.07573	-2.366016	5.825228	-0.162695	1.603052	4.127512	159.421246	8.361807	5.365244	5.365244	4.359878	2.536175	2.536175	2.149522	2.149522	0.956182	0.956182	0.370082	0.370082	-1.1	78.549532	8.9	2.65602	2.450658	56.904765	15.319582	0	5.601051	0	0	11.938611	4.794537	4.794537	0	0	0	6.923737	0	6.420822	24.908657	11.938611	0	0	18.94561	0	0	0	0	0	0	0	32.859244	9.589074	0	13.344559	0	0	94.83	23.960483	9.589074	0	0	6.923737	0	0	0	0	15.319582	0	0	19.939236	25.033218	-2.16088	-2.87287	0	-0.789352	0.933981	0	0.6	10	3	5	0	0	0	0	0	0	3	3	5	3	0	0	0	0	-0.7033	30.5124	2	1	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)O
1,080	11.732455	11.732455	0.040354	-1.236678	0.223016	337.354	318.202	337.094371	126	0	0.322471	-0.480086	0.480086	0.322471	1.181818	1.818182	2.318182	32.166523	10.136057	2.217276	-2.172779	2.026958	-2.492021	7.986805	-0.13863	2.455976	4.430992	418.489867	17.120956	11.650467	12.466964	10.272963	6.233804	7.388504	4.214939	5.214719	2.440959	3.192569	1.315955	1.891774	-1.85	36,542.471145	20.15	10.816525	9.153151	129.980187	31.686827	18.628438	0	11.814359	0	11.938611	19.178149	0	0	11.761885	0	6.420822	12.173675	5.938914	34.497731	35.514855	10.633577	5.733667	24.925325	18.236524	0	0	16.367245	0	0	11.761885	69.392758	19.178149	0	12.841643	0	0	179.05	42.381408	19.178149	24.533411	0	11.761885	0	0	0	10.633577	21.05325	0	0.963834	44.3032	30.265116	5.255326	-4.008118	-2.220457	-0.293905	-0.59833	0	0.636364	22	7	10	0	0	0	0	0	0	7	6	11	11	0	0	0	0	-2.4529	76.9652	2	1	1	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	1	0	0	C(CC(=O)NC(CSCO)C(=O)NCC(=O)O)C(C(=O)O)N
1,081	11.916813	11.916813	0.162322	-1.292992	0.223172	379.391	358.223	379.104936	142	0	0.322471	-0.480086	0.480086	0.322471	1.16	1.76	2.24	32.166574	10.136042	2.239609	-2.177494	2.084535	-2.494229	8.133505	-0.138642	2.526863	4.719514	525.403501	19.56855	13.428959	14.245455	11.539489	7.161373	8.146972	5.021062	6.045439	2.798525	3.924154	1.431467	2.23831	-2.18	127,275.578926	22.82	11.387496	10.319867	146.871593	31.686827	24.732404	0	16.929636	0	11.938611	23.972686	0	0	0	11.761885	13.344559	12.173675	0	39.292268	40.630132	10.633577	5.733667	37.953028	12.29761	0	0	16.367245	0	0	11.761885	74.673087	23.972686	0	19.76538	0	0	196.12	53.600651	23.972686	18.594497	11.761885	0	6.923737	0	0	10.633577	21.05325	0	0.595779	56.196261	30.035684	5.267433	-4.312052	-2.475157	-1.701617	0.560335	0	0.615385	25	7	11	0	0	0	0	0	0	8	6	12	11	0	0	0	0	-2.4953	86.5672	2	1	1	0	0	0	0	0	2	2	5	3	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	1	0	0	CC(C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
1,082	8.891204	8.891204	3.243056	-4.333333	0.402659	112.131	112.131	111.929983	32	0	-0.048398	-0.780447	0.780447	0.048398	1.6	1.6	1.6	32.852325	15.846525	1.43081	-2.115304	1.602621	-1.881071	8.259058	0.415888	0.721928	4.062942	88.061471	4.5	2.041241	3.674235	2	0.666667	3	0.408248	2.44949	0	0	0	0	0.29	3.60964	5.29	1.173675	267.50522	34.332692	9.1055	0	0	0	0	0	4.208898	0	0	9.053716	0	11.188093	0	0	13.314398	20.241809	0	0	0	0	0	0	0	0	0	0	13.314398	20.241809	0	0	0	0	63.19	9.053716	0	0	0	0	0	0	0	11.188093	13.314398	26.673611	3.243056	0	0	0	0	0	0	0	-4.333333	0	5	0	3	0	0	0	0	0	0	4	0	5	0	0	0	0	0	-1.0065	17.0622	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[O-]S(=O)(=S)[O-]
1,083	9.051698	9.051698	2.650463	-3.972222	0.258521	114.147	112.131	113.944536	32	0	0.316309	-0.277438	0.316309	0.277438	1.6	1.6	1.6	33.127234	15.876925	1.829452	-1.673775	1.807229	-1.776864	8.606564	0.503287	0.721928	4.062942	88.061471	4.5	2.119172	3.830096	2	0.698482	3.19089	0.447833	2.727825	0	0	0	0	0.26	3.60964	5.26	1.155304	321.869467	34.557974	0	0	0	0	0	9.15014	4.55275	0	8.417797	0	0	11.660802	0	0	12.970547	20.810942	0	0	0	0	0	0	0	0	0	11.660802	12.970547	9.15014	0	0	0	0	54.37	9.15014	0	0	0	0	0	0	0	11.660802	12.970547	25.460648	2.650463	0	0	0	0	0	0	0	-3.972222	0	5	1	3	0	0	0	0	0	0	2	2	5	0	0	0	0	0	-0.281	20.5346	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	OS(=O)(=O)S
1,084	9.08642	9.08642	2.950617	-2.950617	0.323073	128.13	128.13	127.924898	38	0	0.024175	-0.76253	0.76253	0.024175	1	1.166667	1.166667	33.154649	15.89933	1.690419	-2.038979	1.727825	-1.93671	8.558291	0.520339	1.360964	3.567703	71.548875	5.154701	2.44949	4.082483	2.642734	0.833333	3.5	0.408248	2.857738	0.111111	1	0	0	0.22	13.60964	6.22	2.402783	2.456967	38.529255	9.1055	0	0	0	0	0	8.417797	0	0	0	0	0	20.224912	0	17.523297	20.224912	0	0	0	0	0	0	0	0	0	0	17.523297	20.224912	0	0	0	0	80.26	20.224912	0	0	0	0	0	0	0	0	17.523297	36.345679	0	0	0	0	0	0	0	0	-5.901235	0	6	0	4	0	0	0	0	0	0	4	0	6	1	0	0	0	0	-1.3404	17.8396	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[O-]S(=O)S(=O)[O-]
1,085	10.820147	10.820147	0.013201	-1.093993	0.316106	276.289	256.129	276.132136	110	0	0.320208	-0.481229	0.481229	0.320208	1	1.631579	2.105263	16.373918	10.099441	2.172876	-2.131166	2.012353	-2.374678	5.746483	-0.140839	2.306322	3.784332	320.307271	14.836499	10.541077	10.541077	8.841112	6.006155	6.006155	4.217874	4.217874	2.594814	2.594814	1.469679	1.469679	-1.67	8,680.994763	17.33	9.285296	8.974595	110.145693	26.370038	12.083682	0	0	0	17.907916	14.383612	0	0	0	6.420822	25.807221	6.420822	0	29.703194	17.907916	5.316789	5.733667	44.18779	6.544756	0	0	11.050456	0	0	0	51.855936	14.383612	0	32.104108	0	0	149.95	29.991598	14.383612	12.841643	25.807221	0	0	0	0	5.316789	21.05325	0	0	31.607003	28.601151	5.308409	-3.192779	-1.799511	1.264491	0.377902	0	0.727273	19	6	8	0	0	0	0	0	0	5	5	8	11	0	0	0	0	-0.5238	65.7585	3	0	0	0	0	0	0	0	3	3	3	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	2	0	C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N
1,086	9.536806	9.536806	0.041667	-0.821759	0.469563	89.094	82.038	89.047678	36	0	0.316969	-0.480292	0.480292	0.316969	2	2.5	2.5	16.366346	10.675802	1.856643	-1.835858	1.503394	-2.164394	5.683852	-0.135353	1.348588	2.831257	52.754888	4.991564	3.562569	3.562569	2.770056	1.634838	1.634838	0.924069	0.924069	0.328002	0.328002	0.151226	0.151226	-0.57	14.834467	5.43	2.655734	3.43	35.974753	10.423316	0	0	0	0	5.969305	4.794537	0	0	0	0	7.047672	0	6.544756	9.901065	5.969305	5.316789	0	0	13.592428	0	0	5.316789	0	0	0	24.668261	4.794537	0	0	0	0	49.33	5.969305	4.794537	6.544756	0	0	0	7.047672	0	5.316789	5.106527	0	0	9.536806	10.318565	0	-0.821759	0	0	0.041667	1.591389	0.666667	6	2	3	0	0	0	0	0	0	2	2	3	2	0	0	0	0	-0.7096	21.5625	1	0	0	0	0	0	0	0	1	1	1	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	0	CNCC(=O)O
1,087	8.815972	8.815972	5.25	-5.25	0.39682	144.972	142.956	145.91183	32	0	null	null	null	null	1.2	1.2	1.2	null	null	null	null	null	null	null	null	0.721928	4.062942	86.816358	4.5	2.119172	3.832244	2	0.698482	3.629417	0.447833	2.327011	0	0	0	0	0.039481	3.60964	5.039481	1.023116	10,779.507625	30.329197	0	0	0	0	0	29.41553	0	0	0	0	0	0	0	0	16.047152	13.368379	0	0	0	0	0	0	0	0	0	0	21.746087	7.669444	0	0	0	0	74.6	13.368379	0	0	0	0	0	0	0	0	16.047152	31.875	-5.25	0	0	0	0	0	0	0	0	0	5	2	4	0	0	0	0	0	0	2	2	5	0	0	0	0	0	-1.7324	11.5646	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	O[Se](=O)(=O)O
1,088	8.541667	8.541667	3.791667	-3.791667	0.328167	126.957	126.957	127.902362	26	0	null	null	null	null	1.5	1.5	1.5	null	null	null	null	null	null	null	null	0.811278	2.803039	26.264663	3.57735	1.632993	3.346065	1.732051	0.5	2.598076	0.204124	1.06066	0	0	0	0	0.239481	3.245112	4.239481	1.548172	59.99103	27.613872	0	0	0	0	0	26.704768	0	0	0	0	0	0	0	0	12.21243	14.492338	0	0	0	0	0	0	8.377708	0	0	0	14.492338	3.834722	0	0	0	0	63.19	14.492338	0	0	0	0	0	0	0	0	12.21243	25.625	-3.791667	0	0	0	0	0	0	0	0	0	4	0	3	0	0	0	0	0	0	3	0	4	0	0	0	0	0	-2.8776	6.4405	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[O-][Se](=O)[O-]
1,089	8.763889	8.763889	3.291667	-3.291667	0.386484	128.973	126.957	129.916915	26	0	null	null	null	null	1.5	1.5	1.5	null	null	null	null	null	null	null	null	0.811278	2.803039	26.264663	3.57735	1.710924	3.423996	1.732051	0.531815	2.763392	0.230721	1.198861	0	0	0	0	0.239481	3.245112	4.239481	1.548172	59.99103	27.613872	0	0	0	0	0	26.704768	0	0	0	0	0	0	0	0	12.21243	14.492338	0	0	0	0	0	0	0	0	0	0	22.870046	3.834722	0	0	0	0	57.53	14.492338	0	0	0	0	0	0	0	0	12.21243	23.125	-3.291667	0	0	0	0	0	0	0	0	0	4	2	3	0	0	0	0	0	0	1	2	4	0	0	0	0	0	-1.6136	10.8781	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	O[Se](=O)O
1,090	7.6875	7.6875	1.756944	-3.513889	0.30889	160.955	157.931	161.898502	32	0	null	null	null	null	1.2	1.2	1.2	null	null	null	null	null	null	null	null	0.721928	3.472066	53.028652	4.5	2.197103	4.804602	2	0.782574	4.64605	0.513277	4.623361	0	0	0	0	0.829481	3.60964	5.829481	1.518465	56.195489	36.728611	0	0	0	0	0	35.967589	0	0	0	0	0	0	0	0	14.680235	21.287355	0	0	0	0	0	0	0	0	0	6.189318	29.778271	0	0	0	0	0	60.69	6.189318	0	0	0	0	0	15.098036	0	0	14.680235	0	1.756944	23.0625	0	0	0	0	-3.513889	0	0	0	5	3	3	0	0	0	0	0	0	3	3	5	0	0	0	0	0	-1.1906	19.3304	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	OP(=[Se])(O)O
1,091	11.819432	11.819432	0.102584	-4.909609	0.238224	434.302	415.15	434.095113	160	0	0.529259	-0.394135	0.529259	0.394135	1.344828	2.068966	2.758621	31.204695	10.128388	2.453766	-2.177676	2.44442	-2.355494	7.475518	-0.138329	3.218621	1.687061	940.635745	21.344571	14.67653	15.570957	13.641866	8.161278	9.656723	6.092957	7.470842	4.105163	4.991189	2.602869	3.353673	-2.23	2,815,752.521045	21.47818	8.253028	4.362828	162.013334	36.047527	36.197761	17.692941	0	0	13.792002	13.984258	24.311521	0	0	0	0	0	19.541084	43.356937	30.773743	19.519035	5.733667	30.581641	18.947431	12.65464	0	11.467335	5.817863	0	7.822697	83.268838	23.143943	0	6.227901	12.65464	11.163878	238.39	57.587408	24.466052	16.981741	0	0	17.22174	0	0	23.99943	21.310725	27.467309	0	32.777069	29.210368	11.357879	-1.252702	-1.52542	-2.97012	-1.515885	-4.909609	0.538462	29	8	15	0	1	1	0	2	2	14	6	16	7	0	1	1	3	-2.9925	92.5895	0	3	3	1	0	4	0	0	0	0	1	1	0	0	4	0	2	0	0	0	0	0	0	0	1	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OC(=O)C(CO)N)O)O)N
1,092	10.379991	10.379991	0.069167	-1.291806	0.386923	174.152	164.072	174.052823	68	0	0.33093	-0.47788	0.47788	0.33093	1.416667	2	2.416667	16.372038	9.923235	2.306642	-2.254192	2.186929	-2.403019	5.865538	-0.1338	1.986727	2.80945	221.836625	9.300965	6.213611	6.213611	5.519745	3.502804	3.502804	2.749714	2.749714	1.819833	1.819833	1.105022	1.105022	-0.91	405.292308	9.180171	3.220378	1.632485	68.571927	20.42611	12.207933	0	0	0	5.969305	0	4.794537	0	0	0	6.07602	11.993926	6.103966	25.220647	5.969305	0	0	24.732721	0	11.649125	0	0	0	0	0	44.707314	4.794537	0	6.420822	11.649125	0	97.99	24.281204	4.794537	11.993926	0	6.07602	0	0	0	0	20.42611	0	0	10.379991	35.567092	-0.069167	-1.180556	0	-2.864028	0	0	0.571429	12	4	5	1	0	1	0	0	0	4	4	5	1	0	0	0	1	-1.5162	38.3562	1	3	3	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	C1C(C(C(C=C1C(=O)O)O)O)O
1,093	10.607103	10.607103	0.267361	-4.863429	0.38654	254.131	243.043	254.019154	92	0	0.469753	-0.47788	0.47788	0.469753	1.4375	2	2.4375	31.204462	9.923037	2.363901	-2.288786	2.399439	-2.414893	7.458653	-0.133776	2.09503	2.917782	357.398327	12.508072	7.924534	8.818961	7.204196	4.245456	5.775753	3.319724	4.511696	2.059061	2.577122	1.339865	1.842543	-0.76	2,002.848551	13.305617	4.621827	3.375869	90.029316	25.106405	12.207933	0	0	0	13.792002	4.523747	9.359585	0	0	0	6.07602	11.993926	6.103966	38.989738	13.792002	0	0	24.732721	0	11.649125	0	0	0	0	7.822697	49.38761	13.883333	0	6.420822	11.649125	0	144.52	32.103902	19.57264	11.993926	0	6.07602	0	0	0	4.523747	14.893351	14.689668	0	27.64362	27.269367	-0.267361	-1.34235	0	-3.990625	0	-4.863429	0.571429	16	5	8	1	0	1	0	0	0	5	5	9	3	0	0	0	1	-1.3992	49.2665	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	1	1	0	0	0	0	0	0	0	C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O
1,094	12.601887	12.601887	0	-1.468332	0.068955	921.711	872.319	921.249294	341	1	3	-0.681554	3	0.681554	0.587302	1.126984	1.68254	null	null	null	null	null	null	null	null	3.770658	0.000009	2,124.794973	45.843842	34.322237	35.426422	29.013527	20.090983	20.090983	16.885237	16.885237	12.689242	12.689242	9.792045	9.792045	-5.950519	9,649,395,707,483.246	49.702286	20.046352	11.361458	371.011283	56.802585	0	0	0	0	64.82312	43.348702	0	17.091118	11.773059	49.732321	54.769901	48.424907	25.683286	96.277195	53.466127	0	45.411916	102.981016	0	74.312747	0	0	0	0	0	106.402028	55.424976	40.419511	90.897334	63.354786	15.950366	353.06	151.624208	79.208517	82.521951	0	0	24.30408	13.847474	0	0	20.942771	0	0	102.776176	94.393833	-1.923388	-14.634158	-2.145188	1.233604	3.132454	0	0.547619	63	8	20	0	5	5	0	0	0	9	8	21	20	0	2	2	5	5.5925	214.6004	8	0	0	0	0	0	0	0	8	8	8	0	0	1	4	0	0	0	0	0	0	6	0	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1(C(C2=CC3=NC(=CC4C(C(=C([N-]4)C=C5C(C(C([N-]5)C=C1[N-]2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O.[Fe+3]
1,095	12.627061	12.627061	0.049818	-1.42827	0.083613	868.89	816.474	868.337832	336	0	0.303821	-0.48123	0.48123	0.303821	0.580645	1.129032	1.693548	16.386541	9.685171	2.519525	-2.32341	2.532999	-2.342855	6.015441	-0.14052	3.770658	1.887504	2,117.386509	45.843842	34.127043	34.127043	29.013527	20.257508	20.257508	17.117114	17.117114	12.966056	12.966056	10.099465	10.099465	-6.47	9,649,395,707,483.246	46.593668	18.65104	10.338516	354.415663	56.802585	0	0	0	0	47.754442	43.348702	0	0	0	13.847474	61.478377	100.423614	31.725127	79.208517	53.466127	15.950366	45.411916	102.981016	0	58.362382	0	15.950366	0	0	0	106.402028	38.356297	40.419511	90.897334	63.354786	0	346.85	145.203386	79.208517	60.60395	11.270144	0	0	38.151555	0	15.950366	4.992405	0	0	102.989395	89.856423	-0.969002	-14.043487	-1.828348	2.116666	3.211686	0	0.547619	62	11	20	0	5	5	0	0	0	12	11	20	20	0	2	2	5	3.2427	213.9305	8	0	0	0	0	0	0	0	8	8	8	0	0	1	1	3	0	0	0	0	0	6	0	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1(C(C2=CC3=NC(=CC4C(C(=C(N4)C=C5C(C(C(N5)C=C1N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O
1,096	12.603583	12.603583	0.046021	-1.469298	0.082964	864.858	816.474	864.306531	332	0	0.307397	-0.48123	0.48123	0.307397	0.629032	1.193548	1.758065	16.386471	9.68173	2.512342	-2.319199	2.529241	-2.345753	6.144067	-0.140424	3.770421	1.910841	2,259.728332	45.843842	33.919176	33.919176	29.013527	19.883598	19.883598	16.566344	16.566344	12.325293	12.325293	9.47165	9.47165	-6.73	9,648,386,887,347.229	46.33821	18.487114	10.231169	353.106583	46.169008	0	0	0	0	47.754442	53.333512	0	0	0	13.847474	60.63066	89.202295	43.133852	79.208517	64.889497	5.316789	43.560913	103.359996	0	57.735531	0	5.316789	0	0	0	111.783557	38.356297	28.583699	97.318155	72.712745	0	347.51	133.746555	79.208517	83.173529	5.573105	0	18.22806	13.847474	0	5.316789	14.977214	0	0	112.44451	82.993811	-1.331608	-12.766734	-1.005444	-0.639593	3.138392	0	0.5	62	9	20	0	5	5	0	0	0	12	9	20	20	0	1	1	5	4.1473	215.3211	8	0	0	0	0	0	0	0	8	8	8	0	0	3	3	1	0	0	0	0	0	6	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1(C(C2=CC3=NC(=CC4=NC(CC5=NC(=C(C5CCC(=O)O)CC(=O)O)C=C1N2)C(=C4CC(=O)O)CCC(=O)O)C(C3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O
1,097	8.444444	8.444444	3.111111	-3.111111	0.350269	80.064	80.064	79.957912	26	0	-0.141829	-0.784062	0.784062	0.141829	1.5	1.5	1.5	32.221129	15.846801	1.201863	-2.030744	1.422518	-1.756887	7.72494	0.419391	0.811278	2.803039	26.264663	3.57735	1.632993	2.44949	1.732051	0.5	1.5	0.204124	0.612372	0	0	0	0	0.07	3.245112	4.07	1.395733	483.661837	25.755038	9.1055	0	0	0	0	0	4.208898	0	0	11.361316	0	0	0	0	13.314398	11.361316	0	0	0	0	0	0	0	0	0	0	13.314398	11.361316	0	0	0	0	63.19	11.361316	0	0	0	0	0	0	0	0	13.314398	25.333333	-3.111111	0	0	0	0	0	0	0	0	0	4	0	3	0	0	0	0	0	0	3	0	4	0	0	0	0	0	-1.0041	9.6972	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[O-]S(=O)[O-]
1,098	8.666667	8.666667	2.611111	-2.611111	0.393634	82.08	80.064	81.972465	26	0	0.298686	-0.284077	0.298686	0.284077	1.5	1.5	1.5	32.221129	15.846801	1.623238	-1.589661	1.438686	-1.737414	7.72678	0.453735	0.811278	2.803039	26.264663	3.57735	1.710924	2.52742	1.732051	0.531815	1.595445	0.230721	0.692163	0	0	0	0	0.07	3.245112	4.07	1.395733	483.661837	25.755038	0	0	0	0	11.361316	0	9.1055	0	4.208898	0	0	0	0	0	13.314398	11.361316	0	0	0	0	0	0	0	0	0	0	13.314398	11.361316	0	0	0	0	57.53	11.361316	0	0	0	0	0	0	0	0	13.314398	22.833333	-2.611111	0	0	0	0	0	0	0	0	0	4	2	3	0	0	0	0	0	0	1	2	4	0	0	0	0	0	-0.3189	13.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	OS(=O)O
1,099	10.520871	10.520871	0.766929	-1.86375	0.301092	180.156	168.06	180.063388	72	0	0.18877	-0.393579	0.393579	0.18877	1.166667	1.666667	2	16.379474	10.055771	2.283549	-2.188845	2.000519	-2.44287	5.839159	-0.142355	2.1228	4.079583	146.973737	9.723615	6.290581	6.290581	5.540111	3.32832	3.32832	2.309778	2.309778	1.390499	1.390499	0.602409	0.602409	-0.53	358.75323	11.47	5.175013	2.838809	68.696652	25.532637	24.918781	5.783245	0	0	0	4.794537	0	0	0	0	0	0	6.606882	30.327174	5.783245	0	0	18.311899	13.213764	0	0	0	0	0	0	62.841545	4.794537	0	0	0	0	118.22	37.308908	4.794537	0	0	0	0	0	0	0	25.532637	0	0	10.520871	43.05771	0	-1.00463	0	-5.220093	-1.687192	0	0.833333	12	5	6	0	0	0	0	0	0	6	5	6	5	0	0	0	0	-3.3772	37.199	0	5	5	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	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(C(C(=O)CO)O)O)O)O

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