Split (1)

train · 4k rows

Unnamed: 0 int64	MaxAbsEStateIndex float64	MaxEStateIndex float64	MinAbsEStateIndex float64	MinEStateIndex float64	qed float64	MolWt float64	HeavyAtomMolWt float64	ExactMolWt float64	NumValenceElectrons int64	MaxPartialCharge float64	MinPartialCharge float64	MaxAbsPartialCharge float64	MinAbsPartialCharge float64	FpDensityMorgan1 float64	FpDensityMorgan2 float64	FpDensityMorgan3 float64	BCUT2D_MWHI float64	BCUT2D_MWLOW float64	BCUT2D_CHGHI float64	BCUT2D_CHGLO float64	BCUT2D_LOGPHI float64	BCUT2D_LOGPLOW float64	BCUT2D_MRHI float64	BCUT2D_MRLOW float64	AvgIpc float64	BalabanJ float64	BertzCT float64	Chi0 float64	Chi0n float64	Chi0v float64	Chi1 float64	Chi1n float64	Chi1v float64	Chi2n float64	Chi2v float64	Chi3n float64	Chi3v float64	Chi4n float64	Chi4v float64	HallKierAlpha float64	Ipc float64	Kappa1 float64	Kappa2 float64	Kappa3 float64	LabuteASA float64	PEOE_VSA1 float64	PEOE_VSA10 float64	PEOE_VSA11 float64	PEOE_VSA12 float64	PEOE_VSA13 float64	PEOE_VSA14 float64	PEOE_VSA2 float64	PEOE_VSA3 float64	PEOE_VSA4 float64	PEOE_VSA5 float64	PEOE_VSA6 float64	PEOE_VSA7 float64	PEOE_VSA8 float64	PEOE_VSA9 float64	SMR_VSA1 float64	SMR_VSA10 float64	SMR_VSA2 float64	SMR_VSA3 float64	SMR_VSA4 float64	SMR_VSA5 float64	SMR_VSA6 float64	SMR_VSA7 float64	SMR_VSA9 float64	SlogP_VSA1 float64	SlogP_VSA10 float64	SlogP_VSA11 float64	SlogP_VSA12 float64	SlogP_VSA2 float64	SlogP_VSA3 float64	SlogP_VSA4 float64	SlogP_VSA5 float64	SlogP_VSA6 float64	SlogP_VSA7 float64	SlogP_VSA8 float64	TPSA float64	EState_VSA1 float64	EState_VSA10 float64	EState_VSA2 float64	EState_VSA3 float64	EState_VSA4 float64	EState_VSA5 float64	EState_VSA6 float64	EState_VSA7 float64	EState_VSA8 float64	EState_VSA9 float64	VSA_EState1 float64	VSA_EState10 float64	VSA_EState2 float64	VSA_EState3 float64	VSA_EState4 float64	VSA_EState5 float64	VSA_EState6 float64	VSA_EState7 float64	VSA_EState8 float64	VSA_EState9 float64	FractionCSP3 float64	HeavyAtomCount int64	NHOHCount int64	NOCount int64	NumAliphaticCarbocycles int64	NumAliphaticHeterocycles int64	NumAliphaticRings int64	NumAromaticCarbocycles int64	NumAromaticHeterocycles int64	NumAromaticRings int64	NumHAcceptors int64	NumHDonors int64	NumHeteroatoms int64	NumRotatableBonds int64	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_Imine int64	fr_NH0 int64	fr_NH1 int64	fr_NH2 int64	fr_Ndealkylation1 int64	fr_Nhpyrrole int64	fr_aldehyde int64	fr_alkyl_halide int64	fr_allylic_oxid int64	fr_amide int64	fr_aniline int64	fr_aryl_methyl int64	fr_benzene int64	fr_bicyclic int64	fr_ester int64	fr_ether int64	fr_guanido int64	fr_halogen 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_oxime int64	fr_para_hydroxylation int64	fr_phenol int64	fr_phenol_noOrthoHbond int64	fr_phos_acid int64	fr_phos_ester int64	fr_priamide int64	fr_pyridine int64	fr_quatN int64	fr_sulfide int64	fr_unbrch_alkane int64	fr_urea int64	SMILE string
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206	10.368607	10.368607	0.729877	-4.730488	0.288909	260.135	247.031	260.029719	96	0.469171	-0.387497	0.469171	0.387497	1.0625	1.625	2.125	31.204461	9.995118	2.431287	-2.375055	2.363236	-2.580644	7.458291	-0.285331	2.169468	2.572326	277.172776	12.508072	7.949098	8.843525	7.221033	4.299605	5.829902	3.323218	4.562571	2.094091	2.579512	1.239132	1.580248	-0.09	2,182.485057	13.972854	5.046296	3.453383	90.100234	34.949796	24.415866	6.290027	0	0	7.822697	4.523747	4.565048	0	0	0	0	0	6.606882	44.038591	7.822697	0	0	0	30.705892	6.606882	0	0	0	0	0	7.822697	67.525707	13.825658	0	0	0	0	0	156.91	45.135471	14.778103	0	0	0	0	0	0	9.26061	19.999878	19.021382	0	16.791323	36.726201	0	0	0	-8.10632	-0.729877	-4.730488	1	16	6	9	0	1	1	0	0	0	7	6	10	3	0	1	1	1	-3.1044	46.8963	0	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
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208	12.419812	12.419812	0.676815	-2.840511	0.091339	674.606	632.27	674.238177	266	0.364055	-0.477256	0.477256	0.364055	0.869565	1.478261	2.021739	16.752429	9.881437	2.570206	-2.478799	2.351286	-2.68545	5.763693	-0.357942	2.99197	1.829478	1,054.785318	34.670479	24.674017	24.674017	21.470177	14.194762	14.194762	11.269799	11.269799	7.869258	7.869258	5.45583	5.45583	-2.19	4,137,129,371.566445	38.259838	15.805289	8.261014	260.368956	90.489693	67.081505	12.580053	11.814359	5.787111	5.969305	9.589074	4.794537	0	0	0	0	20.268296	31.966453	94.239728	17.783665	0	10.633577	0	117.862773	19.820646	0	0	10.633577	0	0	0	191.370589	38.067926	0	20.268296	0	0	0	343.95	141.619609	70.555413	0	0	13.847474	0	0	0	10.633577	23.684315	27.224422	0	35.683516	117.489185	0	-6.117091	-2.958854	-24.876357	-0.694822	0	0.88	46	13	21	0	3	3	0	0	0	18	13	21	12	0	3	3	3	-8.0796	141.6512	1	10	10	0	0	0	0	0	1	1	3	2	0	0	2	0	0	0	0	0	0	2	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	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)NC(=O)C)O)CO)O)O)O)O
209	10.079428	10.079428	0.333837	-1.102782	0.733431	278.308	260.164	278.126657	108	0.164084	-0.393567	0.393567	0.164084	1.2	1.9	2.55	16.562433	10.092694	2.431655	-2.169822	2.318016	-2.325929	5.770206	-0.05084	2.935269	2.047108	639.380766	14.438793	11.392875	11.392875	9.524076	6.588789	6.588789	5.305878	5.305878	3.981597	3.981597	2.595136	2.595136	-1.47	49,802.710076	13.510187	4.818143	1.923182	115.796858	24.623545	18.311899	6.227901	0	0	0	0	4.983979	0	0	0	37.107112	0	23.967603	20.056445	11.033401	0	9.551078	0	38.387275	6.606882	29.586957	0	0	0	0	0	49.789441	4.736863	13.847474	17.354804	18.460054	0	11.033401	87.74	24.5398	10.213055	6.606882	0	22.160304	0	10.89442	25.980209	4.983979	9.84339	7.2304	0	4.303253	29.050464	3.906185	0	3.953228	-2.127229	3.683699	0	0.5	20	3	6	0	1	1	1	1	2	6	3	6	2	0	1	1	3	0.26464	72.2164	0	3	3	0	0	2	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	2	1	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)O)O
210	10.787869	10.787869	0.537927	-4.687347	0.576502	358.287	339.135	358.092988	132	0.469171	-0.387419	0.469171	0.387419	1.25	1.916667	2.583333	31.204462	10.092678	2.444408	-2.171879	2.38524	-2.331528	7.458303	-0.050126	2.997005	1.871836	801.76202	17.6459	13.103799	13.998226	11.170522	7.326385	8.856682	5.909647	7.148999	4.208629	4.69405	2.752534	3.09365	-1.32	233,577.549564	17.50134	6.197084	3.245171	137.254247	29.303841	18.311899	6.227901	0	0	7.822697	4.523747	9.549027	0	0	0	37.107112	0	23.967603	33.825536	18.856099	0	9.551078	0	38.387275	6.606882	29.586957	0	0	0	0	7.822697	54.469737	13.825658	13.847474	17.354804	18.460054	0	11.033401	134.27	38.969379	14.778103	0	0	22.160304	6.32732	4.5671	25.980209	9.507726	14.523686	22.302566	0	21.773144	20.291871	3.566181	0	3.812407	-3.129505	3.376236	-4.687347	0.5	24	4	9	0	1	1	1	1	2	7	4	10	4	0	1	1	3	0.38164	83.1267	0	2	2	0	0	2	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	2	1	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O
211	10.495253	10.495253	0.012042	-0.744735	0.412455	352.471	320.215	352.224974	142	0.302851	-0.48123	0.48123	0.302851	1.24	2.04	2.76	16.718864	9.838386	2.460913	-2.492777	2.400608	-2.55034	5.660614	-0.336581	2.552255	1.758616	453.002866	18.070703	15.179286	15.179286	12.096555	9.638889	9.638889	7.045452	7.045452	4.922505	4.922505	3.378412	3.378412	-1.17	298,955.889748	20.145703	10.738413	6.921684	150.259363	19.686781	0	6.290027	0	0	5.969305	4.794537	0	0	0	50.490282	25.683286	18.759549	18.311899	24.481318	5.969305	0	0	5.917906	89.313058	0	24.30408	0	0	0	0	0	40.784286	14.268263	5.917906	64.711132	24.30408	0	0	75.99	12.073272	9.901065	30.836687	6.420822	44.945751	0	0	18.22806	12.999757	14.580253	11.602429	0	10.495253	18.687582	0	-0.481017	0	15.372189	2.156898	0	0.75	25	2	5	0	3	3	0	0	0	4	2	5	12	0	3	3	3	3.815	96.1736	1	1	1	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	2	0	0	0	0	2	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=CC1C(C2CC(O2)O1)CC=CCCCC(=O)O)O
212	12.125792	12.125792	0.104777	-0.766862	0.347613	354.487	320.215	354.240624	144	0.30284	-0.48123	0.48123	0.30284	1.2	1.92	2.6	16.365286	9.880911	2.388694	-2.176863	2.340523	-2.189413	5.842108	-0.136699	2.817703	2.389223	431.80245	18.65649	15.400414	15.400414	11.951596	9.742553	9.742553	7.216285	7.216285	5.047496	5.047496	3.542499	3.542499	-1.2	271,685.710636	21.842017	12.201558	8.63432	150.683462	15.319582	5.783245	0	0	0	5.969305	9.589074	0	0	0	57.600707	19.262465	24.677455	12.207933	24.908657	11.75255	0	0	11.835812	89.760708	0	12.15204	0	0	0	0	0	39.280065	9.589074	11.835812	77.552775	12.15204	0	0	94.83	18.177238	19.802129	30.4607	6.420822	51.366573	0	6.07602	6.07602	6.923737	5.106527	0	0	22.598378	28.743532	0	-1.036243	0	10.740972	2.120027	0	0.8	25	3	5	1	0	1	0	0	0	4	3	5	13	1	0	1	1	3.4751	97.2374	1	2	2	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	4	0	CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
213	9.6875	9.6875	0.032407	0.032407	0.455852	73.095	66.039	73.052764	30	0.14283	-0.324073	0.324073	0.14283	2	2.2	2.2	16.137737	10.47396	1.764414	-1.725731	1.512897	-2.073087	5.76719	-0.115213	1.378783	2.847379	42.157722	4.284457	3.192705	3.192705	2.270056	1.465926	1.465926	0.906139	0.906139	0.287457	0.287457	0	0	-0.37	9.651484	4.63	1.905482	3.63	30.970548	5.733667	5.783245	0	0	0	0	4.794537	0	0	0	0	6.923737	0	6.544756	4.794537	5.783245	0	0	5.733667	6.923737	6.544756	0	0	5.733667	0	0	0	12.328001	4.794537	0	6.923737	0	0	0	43.09	0	4.794537	12.328001	0	0	6.923737	0	0	0	5.733667	0	0	9.6875	0	4.821759	0.032407	0	0	1.625	0	0.666667	5	2	2	0	0	0	0	0	0	2	1	2	1	0	0	0	0	-0.4659	19.7354	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	1	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)CN
214	10.373394	10.373394	0.158287	-4.473976	0.610685	219.137	209.057	219.040892	78	0.469407	-0.383287	0.469407	0.383287	1.642857	2.285714	2.785714	31.204461	10.314183	2.145872	-2.061929	2.366811	-2.021889	7.458045	0.188832	2.004618	2.731726	377.339408	10.767585	7.414372	8.308799	6.382829	3.663746	5.194043	2.591709	3.831061	1.406704	1.872153	0.7773	1.08456	-1.01	894.059411	11.066982	4.015731	3.388959	80.192097	15.520491	11.642267	0	0	0	7.822697	4.523747	14.533005	0	0	0	6.923737	11.760295	6.606882	18.875619	13.64056	0	9.967957	0	13.530619	5.733667	17.5847	0	5.733667	5.817863	0	7.822697	19.75478	15.695677	6.923737	11.387856	6.196844	0	0	118.56	7.822697	4.565048	12.424745	11.387856	0	6.196844	6.923737	0	14.491704	15.520491	14.616136	0	24.487889	0	5.812891	0.646648	0	1.36838	1.347588	-4.473976	0.333333	14	4	7	0	0	0	0	1	1	5	3	8	3	0	0	0	1	-0.02348	48.0145	0	0	0	1	0	2	0	0	0	0	0	0	0	2	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CC1=NC=C(C(=N1)N)COP(=O)(O)O
215	11.118325	11.118325	0.026555	-5.12881	0.547153	299.116	288.028	299.007223	102	0.48094	-0.383287	0.48094	0.383287	1.388889	2	2.5	31.270248	10.314183	2.31997	-2.122895	2.573961	-2.02969	7.602272	0.171964	2.118091	2.701179	529.91214	13.974691	9.125296	10.91415	8.089935	4.411469	7.437211	3.141914	5.971576	1.611219	3.742963	0.932767	2.498855	-0.86	4,517.888346	15.198343	5.414322	5.194577	101.649487	20.413902	11.642267	0	0	0	15.645394	4.523747	19.098054	4.310631	0	0	6.923737	11.760295	6.606882	32.64471	21.463257	0	9.967957	0	13.530619	5.733667	17.5847	0	5.733667	5.817863	0	15.645394	24.648192	24.571357	6.923737	11.387856	6.196844	0	0	165.09	22.252276	9.130097	11.381314	5.824404	0	6.196844	6.923737	0	18.802336	20.413902	29.432065	0	33.279786	0	5.665611	0.424609	0	1.259075	1.064209	-10.014244	0.333333	18	5	10	0	0	0	0	1	1	7	4	12	5	0	0	0	1	0.09352	58.9248	0	0	0	1	0	2	0	0	0	0	0	0	0	2	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O
216	11.306334	11.306334	0.045276	-0.505185	0.450804	195.182	186.11	195.075625	74	0.302035	-0.390343	0.390343	0.302035	1.571429	2.357143	3.071429	16.251223	10.282676	2.147516	-2.146383	2.202945	-2.250777	5.946758	0.355992	2.169368	2.584125	449.883643	10.129392	7.241453	7.241453	6.702709	4.014114	4.014114	2.840502	2.840502	1.8361	1.8361	1.195462	1.195462	-1.89	1,796.236539	8.696948	3.109532	1.330744	78.700525	21.140962	5.817863	5.687386	5.948339	0	5.559267	4.794537	4.992405	4.983979	0	0	0	0	18.863323	5.106527	23.165273	0	9.967957	4.992405	0	24.202094	10.353804	0	16.609723	17.453588	0	0	33.937808	0	0	0	9.786942	0	0	116.39	5.559267	4.794537	18.242608	18.074304	0	0	0	0	20.27715	10.840195	0	0	21.426829	11.712885	5.496686	0.489443	0	0	0.20749	0	0.285714	14	5	7	0	1	1	0	1	1	6	4	7	1	0	0	0	2	-1.1576	51.9406	0	1	1	1	0	2	1	0	0	0	0	0	1	2	2	1	0	1	0	0	0	0	2	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	C1C(=NC2=C(N1)NC(=NC2=O)N)CO
217	10.079352	10.079352	0.530093	-1.351852	0.453809	117.104	110.048	117.042593	46	0.327726	-0.47975	0.47975	0.327726	1.625	2	2	16.368522	10.221505	2.147233	-1.96156	1.774636	-2.3612	6.001755	-0.141176	1.640336	3.827496	106.45183	6.732051	4.418411	4.418411	3.553418	2.042539	2.042539	1.426559	1.426559	0.704023	0.704023	0.173884	0.173884	-0.9	39.368066	7.1	2.418244	1.700674	46.291246	10.840195	0	11.825086	0	0	5.969305	9.589074	0	0	0	0	6.923737	0	0	14.695602	11.75255	0	0	5.733667	12.965578	0	0	0	5.733667	0	0	0	22.900918	9.589074	0	6.923737	0	0	0	80.39	17.794391	9.589074	0	0	6.923737	0	0	0	0	10.840195	0	0	19.874259	8.006574	4.810185	-1.810185	-1.351852	0	1.137685	0	0.5	8	3	4	0	0	0	0	0	0	3	2	4	2	0	0	0	0	-1.0127	26.2922	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	1	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(C(=O)O)N
218	5.572754	5.572754	0.464534	-2.663835	0.629952	261.283	245.155	261.058851	90	0.380044	-0.424127	0.424127	0.380044	1.125	1.625	2.0625	32.452992	10.299208	2.202904	-2.204541	2.49134	-2.015467	8.072964	0.217622	2.219651	2.748341	358.831821	12.018662	9.381172	11.092095	7.593465	5.036027	7.592066	2.943085	5.878125	1.671739	4.11108	1.063985	3.146955	-0.61	3,222.933024	13.454977	6.205653	4.100294	100.951626	10.257415	5.749512	0	0	0	6.718607	9.047494	0	0	0	0	38.112943	17.494242	13.213764	13.571241	24.21285	0	0	0	13.847474	18.947431	24.265468	5.749512	10.257415	5.687386	5.749512	6.718607	13.213764	20.85435	0	13.847474	24.265468	0	0	53.71	6.718607	0	0	24.650662	0	0	24.265468	13.847474	0	31.111765	16.27226	5.228201	0	0	6.247265	0.610586	6.974844	0	1.972399	0	0.4	16	2	4	0	0	0	1	0	1	5	1	6	6	0	0	0	1	2.9451	69.0194	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CCOP(=S)(OCC)OC1=CC=C(C=C1)N
219	11.168252	11.168252	0.112511	-1.59033	0.259096	276.249	260.121	276.106984	108	0.326868	-0.393579	0.393579	0.326868	1.157895	1.789474	2.368421	16.374453	10.096103	2.236332	-2.216488	2.071004	-2.428776	5.583668	-0.071488	2.383802	2.722435	526.176498	14.576986	9.828966	9.828966	8.86228	5.374464	5.374464	3.885686	3.885686	2.443042	2.443042	1.327322	1.327322	-1.88	12,219.369144	15.178411	6.334524	3.790109	106.085142	31.476566	23.713182	0	0	5.559267	5.689743	14.762494	4.794537	0	0	0	0	6.544756	12.710848	20.42611	11.505249	0	9.967957	0	18.311899	24.202094	20.838085	0	22.299466	11.505249	0	0	61.857604	0	0	0	9.589074	0	0	184.69	36.167791	19.802129	18.050005	0	0	0	0	4.983979	10.300767	15.946722	0	0	26.275121	39.043561	3.522101	-0.112511	0	-4.537819	-1.023786	0	0.555556	19	9	10	0	0	0	0	1	1	8	8	10	6	0	0	0	1	-3.8677	65.6917	0	4	4	1	0	2	2	0	0	0	0	0	0	0	3	1	0	2	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N
220	0	0	0	0	0.397555	17.031	14.007	17.026549	8	-0.343926	-0.343926	0.343926	0.343926	1	1	1	14.007	14.007	-0.343926	-0.343926	-0.4806	-0.4806	2.134	2.134	0	0	0	0	0.707107	0.707107	0	0	0	0	0	0	0	0	0	-0.04	0	0.96	-27.04	-104.04	7.504228	6.150546	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.150546	0	0	0	0	0	6.150546	0	0	0	0	0	0	0	0	0	0	35	0	0	6.150546	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	3	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0.162	5.0221	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	N
221	0	0	0	0	0.393213	18.039	14.007	18.033826	8	-0.368859	-0.368859	0.368859	0.368859	1	1	1	14.007	14.007	-0.368859	-0.368859	-0.4806	-0.4806	2.134	2.134	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	-0.04	0	0.96	-27.04	-104.04	7.504228	6.150546	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.150546	0	0	0	0	0	6.150546	0	0	0	0	0	0	0	0	0	0	36.5	0	0	6.150546	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	4	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0.3762	5.9848	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	[NH4+]
222	10.725135	10.725135	0.141822	-4.718946	0.390179	347.224	333.112	347.063084	126	0.469171	-0.387419	0.469171	0.387419	1.304348	2.043478	2.73913	31.204462	10.128388	2.44694	-2.160409	2.383547	-2.331837	7.458301	-0.050352	3.007281	1.851148	763.137828	16.775656	11.498226	12.392653	10.776676	6.423971	7.954268	4.915588	6.154941	3.405415	3.890836	2.323489	2.664605	-1.66	165,343.290184	16.206701	5.760949	3.052763	128.30355	30.470408	30.15592	17.692941	0	0	7.822697	9.090847	19.516984	0	0	0	0	0	12.934202	33.825536	24.804438	0	19.519035	0	24.5398	12.340549	12.65464	0	5.733667	5.817863	0	7.822697	64.437694	13.825658	0	6.227901	12.65464	0	11.163878	186.07	38.969379	14.778103	11.46504	5.516701	0	17.22174	0	0	19.475683	20.257354	21.802568	0	29.18848	20.061067	6.248277	0.141822	0	-2.489893	-0.594487	-4.718946	0.5	23	6	12	0	1	1	0	2	2	10	5	13	4	0	1	1	3	-1.863	73.6551	0	2	2	1	0	4	0	0	0	0	0	0	0	4	0	1	0	0	0	0	0	0	1	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
223	12.377281	12.377281	0.012444	-0.05413	0.732973	290.447	260.207	290.22458	118	0.138555	-0.39312	0.39312	0.138555	1	1.809524	2.619048	16.266017	9.449785	2.595301	-2.595844	2.648732	-2.535235	5.866938	-0.141881	2.756936	1.637539	458.482707	14.828063	13.606174	13.606174	9.949161	9.163413	9.163413	9.003128	9.003128	8.347078	8.347078	7.006477	7.006477	-0.37	85,969.521814	14.2368	4.565587	1.837078	128.24064	5.106527	5.783245	0	0	0	0	4.794537	0	0	0	13.847474	80.453188	11.835812	6.103966	9.901065	5.783245	0	0	34.501605	77.738835	0	0	0	0	0	0	0	16.993739	4.794537	34.501605	71.634869	0	0	0	37.3	0	9.901065	11.518957	17.116141	49.857826	25.683286	0	0	13.847474	0	0	0	12.377281	10.039894	0.452042	3.536154	0	10.148127	4.779834	0	0.947368	21	1	2	4	0	4	0	0	0	2	1	2	0	4	0	4	4	3.9591	82.7408	0	1	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
224	7.796296	7.796296	0.75	-0.75	0.291624	79.039	72.991	79.0187	26	0.115387	-0.375529	0.375529	0.115387	2	2	2	31.02695	11.36578	1.675851	-1.81643	1.759061	-2.064535	7.165696	0.271193	0.811278	2.32379	12.754888	3.57735	2.179264	3.333965	1.732051	0.924866	1.591532	0.490592	1.173635	0	0	0	0	0.35	3.245112	4.35	1.648507	34.962245	27.203271	10.840195	5.96899	0	0	0	0	0	0	0	0	9.239806	0	0	0	5.106527	9.239806	0	0	5.733667	5.96899	0	0	0	5.733667	0	0	9.239806	11.075517	0	0	0	0	0	0	46.25	5.96899	0	0	0	0	0	0	9.239806	5.733667	5.106527	0	0	0	7.796296	4.62963	-0.75	0	0	0	1.990741	1	4	3	2	0	0	0	0	0	0	2	2	3	0	0	0	0	0	-0.9039	19.9042	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	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(N)(O)P
225	10.341759	10.341759	0.155093	-0.98787	0.566589	137.138	130.082	137.047678	52	0.33729	-0.477584	0.477584	0.33729	1.4	2	2.4	16.36565	10.170815	2.033061	-1.959013	2.08468	-2.003127	5.928652	0.069783	1.878745	3.152941	257.537949	7.560478	5.242213	5.242213	4.715214	2.793756	2.793756	1.892403	1.892403	1.191199	1.191199	0.691772	0.691772	-1.51	182.238219	6.607786	2.389633	1.074894	58.091992	10.840195	0	0	0	0	5.969305	0	4.794537	0	0	12.132734	12.132734	5.687386	5.563451	9.901065	11.656692	0	0	0	0	5.733667	29.82892	0	5.733667	5.687386	0	0	11.075833	0	0	10.357989	24.265468	0	0	63.32	5.969305	4.794537	5.563451	5.687386	0	6.066367	18.199101	0	0	10.840195	0	0	10.341759	8.485648	5.796667	-0.98787	6.363796	0	0	0	0	10	3	3	0	0	0	1	0	1	2	2	3	1	0	0	0	1	0.967	37.8137	0	0	0	1	1	0	0	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C(=C1)C(=O)O)N
226	11.423121	11.423121	0.078934	-5.255678	0.247077	427.288	413.176	427.019899	150	0.488315	-0.387419	0.488315	0.387419	1.296296	2	2.666667	32.255288	10.128388	2.453524	-2.164952	2.454172	-2.333002	7.850461	-0.050087	3.072773	1.757685	997.418565	19.982763	13.131219	14.842143	12.483782	7.089119	9.949713	5.395834	8.042891	3.588767	5.571189	2.461132	3.920817	-1.75	807,942.564302	19.996402	7.00786	4.233822	150.460501	25.576997	30.15592	17.692941	0	0	18.221698	13.643597	19.516984	8.417797	3.96997	0	0	0	12.934202	45.872641	35.203438	0	19.519035	0	24.5398	12.340549	12.65464	0	5.733667	5.817863	0	7.822697	72.51483	28.194629	0	6.227901	12.65464	0	11.163878	229.44	49.36838	28.089312	16.981741	0	6.32732	10.89442	0	0	23.445652	15.02328	55.321294	0	20.914138	20.248643	6.084495	0.078934	0	-3.285562	-0.845459	-10.460928	0.5	27	6	15	0	1	1	0	2	2	13	5	17	6	0	1	1	3	-2.0359	84.0699	0	2	2	1	0	4	0	0	0	0	0	0	0	4	0	1	0	0	0	0	0	0	1	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O)N
227	8.87662	8.87662	0.15338	-1.413194	0.30425	150.13	140.05	150.052823	60	0.183115	-0.3879	0.3879	0.183115	1	1.6	2.1	16.627203	10.06334	2.355682	-2.314106	2.121204	-2.521912	4.806542	-0.251705	1.93216	2.515836	102.605938	7.723615	5.213611	5.213611	4.625898	2.965421	2.965421	2.272429	2.272429	1.47404	1.47404	0.790638	0.790638	-0.2	171.962255	7.902041	2.811342	1.277891	57.483669	25.162973	18.311899	6.290027	0	0	0	0	0	0	0	0	0	0	6.606882	25.162973	0	0	0	0	24.601926	6.606882	0	0	0	0	0	0	51.634917	4.736863	0	0	0	0	0	90.15	24.601926	0	6.606882	0	0	0	0	0	4.736863	20.42611	4.468287	0	0	35.250556	0	0	0	-5.23213	-0.15338	0	1	10	4	5	0	1	1	0	0	0	5	4	5	0	0	1	1	1	-2.5823	29.9792	0	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	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(O1)O)O)O)O
228	10.145128	10.145128	0.022452	-4.739049	0.246064	230.109	219.021	230.019154	84	0.469171	-0.387871	0.469171	0.387871	1.285714	1.785714	2.142857	31.204461	10.116593	2.265116	-2.186369	2.35297	-2.401707	7.458288	-0.127159	2.099672	4.017286	223.771528	11.353371	6.924534	7.818961	6.275874	3.472371	5.002667	2.470958	3.710311	1.297032	1.782452	0.580154	0.927078	-0.34	673.994828	13.66	5.51886	5.402931	78.994866	29.900943	18.311899	6.286161	0	0	7.822697	4.523747	4.565048	0	0	0	0	0	6.606882	38.989738	14.108858	0	0	0	18.311899	6.606882	0	0	0	0	0	7.822697	56.311347	13.883333	0	0	0	0	0	144.52	32.741478	9.359585	6.286161	0	0	0	0	0	4.523747	25.106405	13.981663	0	26.35286	26.562785	0	0	0	-5.460187	-0.892515	-4.739049	0.8	14	5	8	0	0	0	0	0	0	6	5	9	6	0	0	0	0	-2.6227	42.0805	0	3	3	0	0	0	0	0	0	0	1	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	1	1	0	0	0	0	0	0	C(C(C(C(C=O)O)O)O)OP(=O)(O)O
229	10.313808	10.313808	0.261929	-0.712141	0.305497	304.474	272.218	304.24023	124	0.302851	-0.48123	0.48123	0.302851	0.727273	1.181818	1.636364	16.365133	10.163434	1.921105	-1.904212	2.009247	-1.918348	5.660599	-0.136603	2.498265	3.40147	361.903534	16.305272	14.045332	14.045332	10.770056	8.587711	8.587711	5.374474	5.374474	3.21894	3.21894	1.932082	1.932082	-1.57	61,147.523799	20.43	17.481467	18.43	135.870495	5.106527	0	0	0	0	5.969305	4.794537	0	0	0	68.373541	44.945751	6.420822	0	9.901065	5.969305	0	0	0	71.131953	0	48.608161	0	0	0	0	0	11.075833	4.794537	0	71.131953	48.608161	0	0	37.3	5.969305	4.794537	6.420822	0	32.104108	25.683286	0	0	55.531898	5.106527	0	0	10.313808	8.493155	0	-0.712141	0	27.34046	2.231385	0	0.55	22	1	2	0	0	0	0	0	0	1	1	2	14	0	0	0	0	6.2167	96.0398	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	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	0	0	0	0	0	3	0	CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
230	10.217142	10.217142	0.012867	-1.000278	0.227783	174.204	160.092	174.111676	70	0.319969	-0.480086	0.480086	0.319969	1.5	2.083333	2.5	16.367547	10.157526	2.089071	-2.02764	1.938881	-2.297982	5.75233	-0.138196	1.966328	3.439909	176.386899	9.560478	6.733397	6.733397	5.536581	3.575173	3.575173	2.393546	2.393546	1.284817	1.284817	0.642832	0.642832	-1.3	312.646102	10.7	5.363379	5.48223	70.434712	22.30753	6.041841	5.959555	0	0	5.969305	9.786942	0	0	0	0	12.841643	6.544756	0	9.901065	11.92886	0	0	22.193407	18.883484	6.544756	0	0	17.201002	0	0	0	29.621984	4.794537	0	12.841643	4.992405	0	0	127.72	12.011146	4.794537	5.959555	19.3864	0	0	0	0	4.992405	22.30753	0	0	13.896738	8.380306	15.321432	-0.987411	-0.820186	0.955833	0.419954	0	0.666667	12	7	6	0	0	0	0	0	0	3	4	6	5	0	0	0	0	-1.5481	45.522	1	0	0	0	0	0	0	0	1	1	1	0	1	1	0	3	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	C(CC(C(=O)O)N)CN=C(N)N
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234	9.993056	9.993056	0.310185	-1.214074	0.423939	132.119	124.055	132.053492	52	0.320508	-0.480075	0.480075	0.320508	1.555556	2	2.111111	16.367684	10.207192	2.125815	-1.993742	1.839008	-2.341435	5.824984	-0.139691	1.634374	3.632432	133.774438	7.439158	4.702868	4.702868	4.036581	2.30434	2.30434	1.615168	1.615168	0.738295	0.738295	0.304056	0.304056	-1.1	60.471844	7.9	3.032307	3.47971	51.631137	16.573862	6.041841	0	5.90718	0	5.969305	9.589074	0	0	0	0	0	0	6.420822	14.695602	11.876485	0	0	11.467335	12.462662	0	0	0	11.467335	0	0	0	23.024853	9.589074	0	6.420822	0	0	0	106.41	17.918326	9.589074	6.420822	0	0	0	0	0	5.733667	10.840195	0	0	19.895046	8.098102	9.565926	-1.91787	-1.164352	-0.310185	0	0	0.5	9	5	5	0	0	0	0	0	0	3	3	5	3	0	0	0	0	-1.7263	29.4226	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	2	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	C(C(C(=O)O)N)C(=O)N
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237	9.519306	9.519306	0.069444	-0.835648	0.475392	89.094	82.038	89.047678	36	0.304125	-0.481195	0.481195	0.304125	1.833333	2.333333	2.333333	16.36518	10.452808	1.872247	-1.801778	1.671879	-2.051086	5.662785	-0.13626	1.348588	2.831257	52.754888	4.991564	3.347026	3.347026	2.770056	1.689533	1.689533	0.932414	0.932414	0.358203	0.358203	0.123475	0.123475	-0.57	14.834467	5.43	2.655734	3.43	35.764782	10.840195	0	0	0	0	5.969305	4.794537	0	0	0	0	0	6.544756	6.420822	9.901065	5.969305	0	0	5.733667	6.420822	6.544756	0	0	5.733667	0	0	0	17.620589	4.794537	0	6.420822	0	0	0	63.32	5.969305	4.794537	12.965578	0	0	0	0	0	0	10.840195	0	0	9.519306	7.833472	4.848611	-0.835648	0	0.069444	0.231481	0	0.666667	6	3	3	0	0	0	0	0	0	2	2	3	2	0	0	0	0	-0.5802	21.3072	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(CN)C(=O)O
238	10.006481	10.006481	0.729167	0.729167	0.495636	106.124	100.076	106.041865	40	0.149548	-0.297896	0.297896	0.149548	1.125	1.75	2.125	16.128919	10.236032	1.794731	-1.814861	1.909959	-1.725086	5.737575	0.111835	1.903491	2.991047	167.001517	5.819991	4.37235	4.37235	3.931852	2.435061	2.435061	1.528535	1.528535	0.935655	0.935655	0.531606	0.531606	-1.11	91.367577	5.035138	2.26245	0.936277	47.957867	0	6.286161	0	0	0	0	4.794537	0	0	0	30.331835	0	5.563451	0	4.794537	6.286161	0	0	0	0	0	35.895287	0	0	0	0	0	6.286161	0	0	10.357989	30.331835	0	0	17.07	0	4.794537	0	0	11.849612	0	12.132734	18.199101	0	0	0	0	10.006481	0	0.729167	0	9.097685	0.833333	0	0	0	8	0	1	0	0	0	1	0	1	1	0	1	1	0	0	0	1	1.4991	31.8295	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C=C1)C=O
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240	10.089815	10.089815	0.219907	-1.129074	0.526318	121.115	116.075	121.029503	46	0.071481	-0.544815	0.544815	0.071481	1.222222	1.777778	2.111111	16.365528	10.215858	1.854266	-1.974019	1.93847	-2.212795	5.849678	-0.254554	1.900373	2.981455	203.415953	6.690234	4.703248	4.703248	4.30453	2.568932	2.568932	1.653483	1.653483	1.009491	1.009491	0.574236	0.574236	-1.31	129.225339	5.820039	2.306764	1.287705	52.752101	9.901065	0	0	0	0	0	0	0	0	0	30.331835	5.563451	0	5.969305	9.901065	5.969305	0	0	0	0	0	35.895287	0	5.106527	0	0	0	5.969305	0	0	10.357989	30.331835	0	0	40.13	5.969305	9.901065	5.563451	0	0	12.132734	18.199101	0	0	0	0	0	10.089815	10.089815	0.219907	-1.129074	8.06287	0	0	0	0	9	0	2	0	0	0	1	0	1	2	0	2	1	0	0	0	1	0.0501	30.7725	0	0	0	0	1	0	0	0	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C=C1)C(=O)[O-]
241	10.200926	10.200926	0.331019	-0.879074	0.610604	122.123	116.075	122.036779	46	0.335178	-0.477639	0.477639	0.335178	1.222222	1.777778	2.111111	16.365528	10.215858	1.960774	-1.87656	1.955383	-1.930629	5.868349	0.069667	1.900373	2.981455	203.415953	6.690234	4.742213	4.742213	4.30453	2.588415	2.588415	1.671178	1.671178	1.02074	1.02074	0.58073	0.58073	-1.31	129.225339	5.820039	2.306764	1.287705	52.752101	5.106527	0	0	0	0	5.969305	0	4.794537	0	0	18.199101	12.132734	0	5.563451	9.901065	5.969305	0	0	0	0	0	35.895287	0	0	0	0	0	11.075833	0	0	10.357989	30.331835	0	0	37.3	5.969305	4.794537	0	5.563451	0	0	30.331835	0	0	5.106527	0	0	10.200926	8.384815	0.331019	-0.879074	8.295648	0	0	0	0	9	1	2	0	0	0	1	0	1	1	1	2	1	0	0	0	1	1.3848	33.4013	0	0	0	0	1	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C=C1)C(=O)O
242	8.537593	8.537593	0.139722	0.139722	0.572344	108.14	100.076	108.057515	42	0.068137	-0.39168	0.39168	0.068137	1.125	1.75	2.125	16.250243	10.22648	1.806301	-1.887329	1.9491	-1.772684	5.124431	0.281609	1.903491	2.832086	145.732814	5.819991	4.541072	4.541072	3.931852	2.580465	2.580465	1.643712	1.643712	1.025399	1.025399	0.58342	0.58342	-0.82	91.367577	5.319276	2.478229	1.073982	48.590579	5.106527	0	0	0	0	0	0	0	0	0	30.331835	5.563451	0	6.606882	5.106527	0	0	0	0	6.606882	0	35.895287	0	0	0	0	0	5.106527	6.606882	0	5.563451	30.331835	0	0	20.23	0	0	6.606882	0	5.563451	0	0	30.331835	0	5.106527	0	0	0	8.537593	0.965278	0	9.524074	0	0.139722	0	0.142857	8	1	1	0	0	0	1	0	1	1	1	1	1	0	0	0	1	1.1789	32.3648	0	1	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	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)CO
243	11.231416	11.231416	0.564131	-1.731103	0.225556	383.35	358.15	383.142761	152	0.216856	-0.393567	0.393567	0.216856	0.923077	1.538462	2.076923	16.724538	9.953179	2.501285	-2.458046	2.281044	-2.667533	5.72905	-0.344862	2.599787	2.164486	477.809379	19.593494	13.951205	13.951205	12.204815	8.063626	8.063626	6.262547	6.262547	4.381982	4.381982	2.975231	2.975231	-0.93	405,049.362151	21.370981	8.839049	4.308445	148.083492	55.273069	48.769606	12.580053	5.90718	0	0	4.794537	0	0	0	0	0	6.923737	13.213764	54.750818	5.90718	0	5.316789	0	68.273396	13.213764	0	0	5.316789	0	0	0	116.216294	19.005126	0	6.923737	0	0	0	198.4	80.470603	40.540229	0	0	6.923737	0	0	0	5.316789	14.210589	15.723946	0	11.231416	70.730115	0	-0.564131	-1.286865	-13.639258	-0.195224	0	0.928571	26	8	12	0	2	2	0	0	0	11	8	12	5	0	2	2	2	-5.2534	80.2173	0	7	7	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O
244	12.446105	12.446105	0.087656	-4.368215	0.748154	370.511	340.271	370.181395	142	0.397118	-0.299087	0.397118	0.299087	1.04	1.8	2.52	32.251814	9.449769	2.598434	-2.596844	2.650852	-2.537976	7.8046	-0.141129	2.81862	1.538421	673.301937	18.035169	15.239167	16.055664	11.633612	9.823491	11.188639	9.495268	10.54318	8.584328	9.099695	7.249132	7.767863	-0.46	413,364.652979	17.929146	5.766712	2.792429	150.397592	0	5.783245	0	0	0	10.399001	9.347287	4.183085	8.417797	0	13.847474	80.453188	11.835812	6.103966	21.948169	16.182246	0	0	34.501605	77.738835	0	0	0	0	0	0	0	24.857758	19.376623	34.501605	71.634869	0	0	0	80.67	10.399001	13.212334	16.933947	35.875691	51.366573	0	0	0	13.847474	8.735835	36.002576	0	12.446105	0	0.129569	2.763812	0	8.186784	4.589368	-4.368215	0.947368	25	1	5	4	0	4	0	0	0	4	1	6	2	4	0	4	4	3.7862	93.1556	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	5	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O
245	9.888194	9.888194	0.069444	-1.002315	0.410409	117.148	106.06	117.078979	48	0.118312	-0.544116	0.544116	0.118312	1.5	1.875	1.875	16.367194	10.518265	2.042266	-2.231672	1.844465	-2.445326	5.648497	-0.864211	1.21081	3.551253	93.092017	6.784457	5.470817	5.470817	3.416502	2.41967	2.41967	2.820446	2.820446	0.603441	0.603441	0.387298	0.387298	-0.57	23.00539	7.43	2.132	5.43	49.12458	14.384095	6.544756	0	0	0	0	0	0	0	0	0	0	0	27.112321	14.384095	5.969305	0	0	0	0	27.687772	0	0	5.106527	0	0	0	38.140108	4.794537	0	0	0	0	0	40.13	5.969305	9.901065	6.544756	4.483031	0	0	21.143016	0	0	0	0.418981	0	9.888194	9.888194	0	-1.002315	0	0	0.069444	5.404167	0.8	8	0	3	0	0	0	0	0	0	2	0	3	2	0	0	0	0	-1.5575	27.9064	1	0	0	0	0	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	C[N+](C)(C)CC(=O)[O-]
246	9.999306	9.999306	0.180556	-0.752315	0.508742	118.156	106.06	118.086255	48	0.358826	-0.477077	0.477077	0.358826	1.5	1.875	1.875	16.367194	10.518265	2.106599	-2.199087	1.859088	-2.387678	5.67355	-0.86232	1.21081	3.551253	93.092017	6.784457	5.509782	5.509782	3.416502	2.439153	2.439153	2.842177	2.842177	0.609602	0.609602	0.405781	0.405781	-0.57	23.00539	7.43	2.132	5.43	49.12458	9.589558	0	6.544756	0	0	5.969305	0	4.794537	0	0	0	0	0	21.143016	14.384095	5.969305	0	0	0	0	27.687772	0	0	0	0	0	0	43.246636	4.794537	0	0	0	0	0	37.3	5.969305	4.794537	6.544756	4.483031	0	0	0	21.143016	0	5.106527	0.481481	0	9.999306	8.233472	0	-0.752315	0	0	0.180556	5.524167	0.8	8	1	3	0	0	0	0	0	0	1	1	3	2	0	0	0	0	-0.2228	30.5352	1	0	0	0	0	0	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	C[N+](C)(C)CC(=O)O
247	9.804861	9.804861	0.597222	0.597222	0.351053	102.157	90.061	102.09134	42	0.173652	-0.324975	0.324975	0.173652	1.428571	1.857143	1.857143	16.129996	10.55785	2.01451	-2.191072	1.821762	-2.353508	5.498001	-0.860783	1.295836	3.33681	62.970631	5.914214	5.139919	5.139919	3.06066	2.301819	2.301819	2.639565	2.639565	0.622258	0.622258	0.223607	0.223607	-0.37	18.141709	6.63	2.073105	5.63	44.330347	4.483031	6.544756	6.286161	0	0	0	4.794537	0	0	0	0	0	0	21.143016	9.277568	6.286161	0	0	0	0	27.687772	0	0	0	0	0	0	38.456964	4.794537	0	0	0	0	0	17.07	0	4.794537	0	6.544756	10.769191	0	0	21.143016	0	0	0.725694	0	9.804861	0	0	0	0	0.930556	0.597222	5.941667	0.8	7	0	2	0	0	0	0	0	0	1	0	2	2	0	0	0	0	-0.1085	28.9634	0	0	0	0	0	0	0	0	0	0	1	1	0	1	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	1	0	0	0	C[N+](C)(C)CC=O
248	12.334031	12.334031	0.068779	-0.921558	0.21456	584.673	548.385	584.263485	224	0.303179	-0.481222	0.481222	0.303179	0.697674	1.162791	1.604651	16.368262	9.979252	2.252678	-2.069442	2.312441	-2.151753	6.033516	-0.137509	3.585258	1.804568	1,705.949613	31.584693	24.786569	24.786569	20.352682	13.933578	13.933578	10.71569	10.71569	8.113701	8.113701	5.611343	5.611343	-5.12	2,326,408,735.550129	30.829751	12.399243	6.227778	249.215371	30.814589	0	0	0	11.814359	11.938611	19.178149	0	0	0	25.309912	80.515543	64.45453	5.697039	29.391204	35.90501	0	20.601534	0	59.799057	0	104.025926	0	10.633577	0	0	0	43.933982	38.440614	13.847474	71.718636	58.996408	0	12.15204	164.38	11.938611	29.391204	37.497646	34.534214	50.602622	6.07602	12.999757	32.923252	33.759406	0	0	0	54.512571	24.579225	10.1873	-2.276511	0	7.584796	14.912619	0	0.272727	43	6	10	0	2	2	0	2	2	4	6	10	12	0	0	0	4	4.53124	163.8124	2	0	0	0	0	2	2	0	2	2	4	2	0	0	4	0	0	2	0	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	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C
249	12.275252	12.275252	0.094292	-0.940736	0.273267	582.657	548.385	582.247835	222	0.303179	-0.481222	0.481222	0.303179	0.767442	1.395349	1.976744	16.368256	10.017236	2.233293	-2.023835	2.273764	-2.149945	6.310012	-0.137511	3.585258	1.919948	1,855.789441	31.584693	24.604026	24.604026	20.352682	13.751035	13.751035	10.487891	10.487891	7.870235	7.870235	5.34374	5.34374	-5.25	2,326,408,735.550129	30.702689	12.317867	6.178564	247.871228	25.4978	0	0	0	11.814359	11.938611	19.178149	4.992405	0	0	25.309912	86.591563	51.647066	11.408724	29.391204	47.692715	0	15.284746	4.992405	53.378235	0	97.639284	0	16.015042	0	0	0	49.645667	32.019792	13.847474	60.33078	58.291774	0	18.22806	164.71	11.938611	29.391204	37.497646	55.787251	22.253806	6.07602	32.075535	19.923495	33.435022	0	0	0	58.418244	22.997879	7.970124	-2.457109	0	8.797118	14.773745	0	0.242424	43	5	10	0	2	2	0	2	2	4	5	10	11	0	0	0	4	3.06024	164.6107	2	0	0	0	0	2	2	0	2	2	4	2	1	1	3	0	0	2	0	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	CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O
250	11.52036	11.52036	0.003727	-1.11796	0.429853	239.235	226.131	239.101839	92	0.302035	-0.390306	0.390306	0.302035	1.470588	2.176471	2.823529	16.327207	10.09614	2.233885	-2.21312	2.219058	-2.37713	5.972978	0.073122	2.269984	2.446146	521.852878	12.576986	9.13626	9.13626	7.986071	5.06009	5.06009	3.792938	3.792938	2.41449	2.41449	1.527358	1.527358	-1.93	6,417.244855	11.552333	4.148519	2.123372	96.224643	26.247489	11.921829	5.687386	5.948339	0	5.559267	4.794537	4.992405	4.983979	0	0	6.923737	0	18.360408	10.213055	23.165273	0	9.967957	4.992405	19.13167	17.595212	10.353804	0	16.609723	17.453588	0	0	44.645386	0	0	6.923737	9.786942	0	0	136.62	17.7672	15.007592	23.892167	5.817863	0	6.923737	0	0	20.27715	5.733667	0	0	21.672498	21.751182	5.134057	0.361127	0	-2.078217	1.659353	0	0.444444	17	6	8	0	1	1	0	1	1	7	5	8	2	0	0	0	2	-1.4082	62.5424	0	2	2	1	0	2	1	0	0	0	0	0	1	2	2	1	0	1	0	0	0	0	2	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	CC(C(C1=NC2=C(NC1)NC(=NC2=O)N)O)O
251	11.112311	11.112311	0.064041	-0.728901	0.493478	244.316	228.188	244.088163	90	0.314936	-0.48123	0.48123	0.314936	1.4375	2.25	3	32.166633	10.029885	2.419113	-2.155565	2.325796	-2.362892	7.998435	-0.136653	2.721549	1.703041	297.788729	11.543606	8.939543	9.75604	7.664704	5.570299	6.619054	4.261381	5.533547	3.067429	4.576069	2.264757	3.808346	-0.91	5,794.178597	11.571753	4.947649	2.607199	98.35218	15.740105	0	0	0	0	12.00042	4.794537	4.794537	11.761885	0	6.420822	12.841643	17.423613	12.083682	14.695602	23.762305	0	10.633577	0	43.016906	5.752854	0	0	10.633577	4.794537	0	11.761885	40.19342	4.794537	0	25.683286	0	0	0	78.43	5.969305	9.589074	24.535618	5.249938	25.015318	0	0	11.761885	10.633577	5.106527	0	1.870624	21.46106	14.778325	0	0.236381	0.439942	2.880334	0	0	0.8	16	3	5	0	2	2	0	0	0	3	3	6	5	0	2	2	2	0.7968	61.5932	1	0	0	0	0	0	0	0	1	1	2	1	0	0	2	0	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	0	1	1	1	C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
252	9.600985	9.600985	0.070648	-0.09134	0.672099	186.21	176.13	186.06808	70	0.164917	-0.504244	0.504244	0.164917	0.714286	1.428571	2.142857	16.303356	10.045913	2.059242	-2.04775	2.350159	-1.779435	5.723015	0.40498	2.234115	2.580078	435.329647	9.966255	7.513229	7.513229	6.787694	4.351914	4.351914	3.039331	3.039331	2.099519	2.099519	1.381984	1.381984	-1.96	2,171.559307	8.629973	3.419506	1.419717	82.076965	10.213055	0	11.499024	0	0	0	0	0	0	0	42.464569	11.629819	5.563451	0	10.213055	0	0	0	0	0	0	48.530937	22.625927	0	0	11.499024	0	10.213055	0	0	0	48.530937	0	11.126903	40.46	0	10.213055	11.499024	5.563451	5.563451	6.066367	12.132734	30.331835	0	0	0	0	0	18.912398	1.533796	-0.161988	14.38246	0	0	0	0	14	2	2	0	0	0	2	0	2	2	2	2	1	0	0	0	2	2.7648	55.2076	0	0	0	0	0	0	0	2	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	1	2	2	0	0	0	0	0	0	0	0	C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O
253	11.833659	11.833659	0.108014	-4.553714	0.479995	340.184	331.112	340.009652	120	0.5844	-0.395193	0.5844	0.395193	0.782609	1.086957	1.347826	31.204695	10.294766	2.252906	-2.129744	2.442339	-1.997941	7.478406	-0.384573	2.469741	2.072777	711.152624	17.035169	11.265395	12.159822	10.765657	5.976216	7.471661	4.153152	5.455412	2.536618	3.419697	1.542472	2.355999	-2.97	100,528.357766	16.401365	6.424905	4.497672	128.365384	9.047494	11.499024	0	0	11.374773	7.822697	25.122048	4.565048	0	0	0	24.265468	24.265468	9.846622	28.352576	19.19747	0	0	0	0	0	68.759573	11.499024	9.047494	11.374773	11.499024	7.822697	14.740034	4.565048	20.228637	0	48.530937	0	0	142.04	17.669319	29.687096	22.873796	0	48.530937	0	0	0	0	9.047494	21.334866	0	29.36711	21.004008	-0.414057	-0.216028	8.950038	0	0	-4.553714	0	23	1	10	0	0	0	2	0	2	7	1	11	6	0	0	0	2	3.0612	77.2741	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	2	2	2	0	0	0	0	1	1	0	0	0	0	0	0	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-]
254	13.902403	13.902403	0.245857	-5.544603	0.015307	1,325.748	1,195.716	1,324.887631	536	0.471503	-0.456994	0.471503	0.456994	0.417582	0.692308	1	31.20447	9.947163	2.530394	-2.458796	2.414711	-2.674754	7.458577	-0.297995	0.815459	2.427231	1,887.638909	67.076071	56.572683	57.46711	43.760209	36.098748	37.629045	26.174673	27.366646	17.593698	18.076108	12.139164	12.590659	-2.41	923,558,856,590,798,000,000	84.678797	52.739918	40.680891	546.303509	79.850407	36.499547	24.787986	11.814359	0	19.761308	23.701896	4.565048	0	0	258.844527	25.683286	0	63.312916	97.483774	31.575667	0	10.633577	0	395.914499	13.213764	0	0	10.633577	0	0	7.822697	168.202648	51.951259	0	310.2111	0	0	0	346.86	156.176117	69.275712	12.841643	38.52493	134.837254	70.629038	0	0	38.328526	28.208062	47.519298	0	75.534543	83.424665	0	-3.623451	-3.444948	17.322464	6.950922	-5.544603	0.941176	91	11	22	0	2	2	0	0	0	18	11	23	58	0	2	2	2	10.757	348.9951	0	7	7	0	0	0	0	0	0	0	4	4	0	0	2	0	0	0	0	0	0	2	0	0	0	0	2	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	28	0	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OCC2C(C(C(C(O2)OP(=O)(O)O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O)O
255	12.931193	12.931193	0.35338	-5.213091	0.031329	711.871	645.343	711.432263	284	0.471503	-0.456994	0.471503	0.456994	0.75	1.1875	1.625	31.204466	9.957569	2.501485	-2.431881	2.408055	-2.654195	7.458536	-0.253603	3.012196	2.696136	890.184536	35.788036	29.384893	30.27932	22.910434	18.445725	19.976021	13.30995	14.501923	8.795045	9.277456	6.02272	6.474215	-1.15	9,573,409,885.475197	44.871345	26.630008	21.153383	287.305065	45.003447	18.249774	12.393993	5.90718	0	13.792002	14.112822	4.565048	0	0	129.422264	12.841643	0	31.656458	58.364529	19.699182	0	5.316789	0	197.95725	6.606882	0	0	5.316789	0	0	7.822697	91.547999	28.151596	0	155.10555	0	0	0	212.31	75.578585	44.367055	6.420822	19.262465	44.945751	64.208216	0	0	19.164263	13.997473	27.230723	0	44.703773	43.918378	0	-1.659192	-1.596063	11.037921	3.549773	-5.213091	0.941176	48	7	13	0	1	1	0	0	0	10	7	14	29	0	1	1	1	4.9142	181.629	0	4	4	0	0	0	0	0	0	0	2	2	0	0	1	0	0	0	0	0	0	1	0	0	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	14	0	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O)O
256	12.278371	12.278371	0.029443	-1.422709	0.150577	422.446	396.238	422.202616	164	0.351385	-0.47925	0.47925	0.351385	1.466667	2.166667	2.766667	16.536299	10.058814	2.347196	-2.307109	2.2041	-2.508406	5.798246	-0.15888	2.658115	2.005432	885.14465	22.421921	16.394021	16.394021	14.078295	9.095076	9.095076	6.865607	6.865607	4.486147	4.486147	2.774274	2.774274	-3.45	2,526,158.105017	22.835111	9.844665	6.021882	171.536548	37.261091	5.817863	18.291422	5.90718	0	11.659049	14.77092	9.589074	4.983979	0	6.07602	18.563209	32.251934	6.041841	19.432465	23.653902	5.409284	19.767777	11.467335	37.257192	19.326096	34.899531	0	28.207534	5.817863	0	0	69.173631	14.325937	5.409284	19.069544	29.209788	0	0	215.67	41.981778	19.490139	18.198239	12.965578	4.5671	29.315161	7.047672	0	10.300767	27.347149	6.569682	0	40.924198	19.351597	16.022085	-1.839874	-0.070181	2.172343	0.402808	1.634008	0.470588	30	9	13	0	1	1	0	1	1	9	6	13	8	0	0	0	2	-2.21873	107.2794	1	0	0	1	0	2	0	0	1	1	2	1	0	3	2	3	0	0	0	0	0	1	1	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CN(CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N
257	0	0	0	0	0.290725	79.904	79.904	78.918886	8	-1	-1	1	1	1	1	1	79.904	79.904	-1	-1	-2.996	-2.996	0	0	0	0	0	0	0.377964	1.963961	0	0	0	0	0	0	0	0	0	0.48	0	1.48	0.563333	4.813333	17.88118	16.981451	0	0	0	0	0	0	0	0	0	0	0	0	0	16.981451	0	0	0	0	0	0	0	0	16.981451	0	0	0	0	0	0	0	0	0	0	0	0	0	16.981451	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	-2.996	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[Br-]
258	0	0	0	0	0.399656	80.912	79.904	79.926162	8	-0.113602	-0.113602	0.113602	0.113602	1	1	1	79.904	79.904	-0.113602	-0.113602	0.8456	0.8456	8.927	8.927	0	0	0	0	0.408248	2.12132	0	0	0	0	0	0	0	0	0	0.48	0	1.48	0.563333	4.813333	17.88118	0	0	0	0	0	0	0	0	0	16.981451	0	0	0	0	0	16.981451	0	0	0	0	0	0	0	0	0	0	16.981451	0	0	0	0	0	0	0	0	0	0	16.981451	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0.5779	10.322	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Br
259	9.404861	9.404861	0.708333	0.708333	0.444345	72.107	64.043	72.057515	30	0.11948	-0.303403	0.303403	0.11948	1.8	2.4	2.4	16.128713	10.380676	1.663699	-1.680048	1.743585	-1.641993	5.483093	-0.107379	1.405639	2.401715	24.828921	4.12132	3.399812	3.399812	2.414214	1.851057	1.851057	0.955342	0.955342	0.406526	0.406526	0.117851	0.117851	-0.33	11.245112	4.67	3.67	3.67	31.995599	4.794537	6.286161	0	0	0	0	0	0	0	0	6.923737	6.420822	6.420822	0	4.794537	6.286161	0	0	0	19.76538	0	0	0	0	0	0	0	6.286161	4.794537	0	19.76538	0	0	0	17.07	0	4.794537	0	6.420822	12.706982	0	0	6.923737	0	0	0	0	9.404861	0	0	0	0	2.614583	1.980556	0	0.75	5	0	1	0	0	0	0	0	0	1	0	1	2	0	0	0	0	0.9854	20.972	0	0	0	0	0	0	0	0	0	0	1	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	0	0	0	0	0	0	0	CCCC=O
260	8.37963	8.37963	0.592593	-0.592593	0.465744	90.122	80.042	90.06808	38	0.076784	-0.390738	0.390738	0.076784	1	1.166667	1.166667	16.325405	10.265	1.992383	-2.032005	1.85148	-2.168293	4.50467	0.043829	1.360964	2.993497	26.529325	5.154701	4.049128	4.049128	2.642734	2.004432	2.004432	1.481207	1.481207	0.698142	0.698142	0	0	-0.08	13.60964	5.92	2.157217	2.175102	37.422545	10.213055	0	0	0	0	0	0	0	0	0	0	13.847474	0	12.207933	10.213055	0	0	0	0	26.055407	0	0	0	0	0	0	0	22.420988	0	0	13.847474	0	0	0	40.46	12.207933	0	0	0	0	0	13.847474	0	0	10.213055	0	0	0	16.759259	0	0	0	-1.185185	3.092593	0	1	6	2	2	0	0	0	0	0	0	2	2	2	1	0	0	0	0	-0.252	23.3616	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(C(C)O)O
261	8.06625	8.06625	0.34375	0.34375	0.512822	74.123	64.043	74.073165	32	0.043042	-0.396377	0.396377	0.043042	1.6	2.2	2.2	16.249914	10.366423	1.687587	-1.789701	1.784058	-1.748773	4.227733	0.286784	1.405639	2.19061	11.119415	4.12132	3.568534	3.568534	2.414214	2.023335	2.023335	1.07716	1.07716	0.511667	0.511667	0.158114	0.158114	-0.04	11.245112	4.96	3.96	3.96	32.628311	5.106527	0	0	0	0	0	0	0	0	0	13.344559	6.420822	6.606882	0	5.106527	0	0	0	0	19.76538	6.606882	0	0	0	0	0	0	11.713409	0	0	19.76538	0	0	0	20.23	0	0	0	6.606882	12.841643	0	0	0	6.923737	5.106527	0	0	0	8.06625	0	0	0	2.038194	2.395556	0	1	5	1	1	0	0	0	0	0	0	1	1	1	2	0	0	0	0	0.7788	21.9938	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	CCCCO
262	9.599306	9.599306	0.291667	-0.710648	0.543441	88.106	80.042	88.052429	36	0.302829	-0.481231	0.481231	0.302829	1.833333	2.333333	2.333333	16.365106	10.350739	1.870108	-1.79429	1.815441	-1.898623	5.659493	-0.136529	1.348588	2.831257	49.509775	4.991564	3.769675	3.769675	2.770056	1.988391	1.988391	1.143739	1.143739	0.463865	0.463865	0.213865	0.213865	-0.53	14.834467	5.47	2.693714	3.47	36.789833	5.106527	0	0	0	0	5.969305	4.794537	0	0	0	6.923737	6.420822	6.420822	0	9.901065	5.969305	0	0	0	19.76538	0	0	0	0	0	0	0	11.075833	4.794537	0	19.76538	0	0	0	37.3	5.969305	4.794537	0	6.420822	6.420822	0	0	6.923737	0	5.106527	0	0	9.599306	7.913472	0	-0.710648	0	1.023148	1.841389	0	0.75	6	1	2	0	0	0	0	0	0	1	1	2	2	0	0	0	0	0.8711	22.5438	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	CCCC(=O)O
263	12.639428	12.639428	0.012667	-5.560622	0.056308	837.632	795.296	837.157074	300	0.480708	-0.385538	0.480708	0.385538	1.056604	1.735849	2.396226	32.16658	9.868617	2.500149	-2.295615	2.608946	-2.461772	8.131703	-0.136585	3.608186	1.520149	1,745.807133	39.777446	28.488413	31.988191	24.555098	15.601189	21.107975	12.039787	17.427843	7.218956	11.253015	4.571343	8.180617	-2.44	95,202,964,119.31258	44.953028	18.935889	13.669171	305.513407	50.890809	36.259886	22.808218	11.814359	0	23.468091	32.521953	28.64708	4.310631	0	32.533097	6.420822	37.099	19.541084	80.484193	69.141353	0	30.152612	5.41499	70.677443	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	122.707369	50.697492	5.41499	46.261578	12.65464	0	11.163878	363.63	84.554972	57.865458	41.607352	12.173675	35.404446	13.847474	0	6.923737	34.419891	19.518025	61.94689	1.094792	86.800312	26.293366	4.265743	-1.055042	0	-5.72865	2.414302	-16.365045	0.68	53	10	24	0	1	1	0	2	2	19	9	28	21	0	1	1	3	-0.5352	182.0061	0	2	2	1	0	4	0	0	0	0	3	3	0	4	2	1	0	0	0	0	0	2	1	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	1	1	0	CCCC(=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
264	10.344236	10.344236	0.032847	-4.60108	0.596379	168.085	159.013	168.01876	60	0.526489	-0.370731	0.526489	0.370731	1.6	2.1	2.4	31.204461	10.350447	2.183783	-2.019474	2.356788	-2.00117	7.464402	-0.135206	1.592227	3.6964	159.030886	8.198671	5.480599	6.375026	4.454507	2.734057	4.264354	1.703873	2.867601	0.674859	1.116329	0.382403	0.73896	-0.38	82.79579	9.62	3.706849	5.751234	58.247223	4.523747	0	0	0	0	13.792002	14.58136	4.565048	0	0	6.923737	6.420822	6.420822	0	23.670156	13.792002	0	0	0	19.76538	0	0	0	0	0	0	7.822697	15.756128	13.883333	0	19.76538	0	0	0	83.83	13.792002	9.359585	6.420822	6.420822	0	0	6.923737	0	4.523747	9.786823	13.673707	0	26.509724	0	0	-0.864969	0	0.545579	1.709262	-4.60108	0.75	10	2	5	0	0	0	0	0	0	3	2	6	3	0	0	0	0	0.4224	33.0441	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	0	1	1	0	0	0	0	0	0	CCCC(=O)OP(=O)(O)O
265	13.389445	13.389445	0.054362	-5.969309	0.03072	1,193.954	1,128.434	1,193.341426	452	0.483038	-0.480086	0.483038	0.480086	0.7375	1.3375	1.9	31.27038	9.960882	2.520266	-2.442548	2.613042	-2.657784	7.607718	-0.260605	3.658537	1.662587	2,625.276798	60.722157	43.042683	44.831538	37.07291	23.926699	26.917589	18.131844	21.128281	11.74667	14.347129	7.407907	9.572266	-6.15	14,860,223,018,955,662	68.123734	30.061533	20.43541	450.91627	97.377503	85.020651	12.517928	35.443078	5.559267	39.243054	61.749407	18.719171	4.310631	0	0	53.378235	25.607769	13.213764	125.382161	68.996388	0	41.45181	5.733667	164.261373	13.213764	33.101295	0	48.883409	0	0	15.645394	212.959029	79.849646	0	72.950695	21.852285	0	0	578.28	203.839384	97.189466	19.262465	4.5671	39.958159	6.923737	0	4.983979	40.73511	34.681058	57.014353	0	158.637835	83.297052	3.632286	-10.569931	-10.007278	-18.04893	3.075315	-11.752925	0.682927	80	18	37	0	2	2	0	1	1	25	17	39	31	0	2	2	3	-7.2218	259.3555	3	4	4	0	0	2	1	0	3	3	9	6	0	1	7	1	0	1	0	0	0	6	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
266	13.612866	13.612866	0.061582	-5.961032	0.025148	1,149.945	1,084.425	1,149.351596	436	0.483038	-0.481229	0.483038	0.481229	0.766234	1.337662	1.909091	31.270379	9.960879	2.520082	-2.442558	2.612973	-2.65795	7.607711	-0.260604	3.608311	1.730578	2,483.644859	58.274563	41.816978	43.605832	35.806385	23.376959	26.36785	17.537242	20.533679	11.354937	13.955396	7.244967	9.409327	-5.62	4,297,506,374,337,901	65.662839	29.381303	19.966995	435.595572	92.270976	78.97881	12.517928	35.443078	5.559267	33.273748	61.749407	13.924634	4.310631	0	0	59.922992	25.607769	13.213764	115.481096	63.027083	0	41.45181	5.733667	158.219532	19.75852	33.101295	0	48.883409	0	0	15.645394	202.386111	75.055109	0	72.950695	21.852285	0	0	540.98	191.828238	92.394929	19.3864	10.987921	33.034422	13.847474	0	4.983979	40.73511	29.574531	57.181383	0	148.006217	74.211081	3.687248	-8.82352	-8.326129	-16.84405	3.422172	-11.736624	0.7	77	17	35	0	2	2	0	1	1	24	16	37	30	0	2	2	3	-6.675	252.7987	2	4	4	0	0	2	1	0	2	2	8	6	0	1	7	1	0	1	0	0	0	6	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	1	0	CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
267	13.545641	13.545641	0.033674	-5.761814	0.01986	1,717.075	1,572.931	1,715.971057	674	0.483039	-0.480086	0.483039	0.480086	0.436975	0.806723	1.168067	31.270386	9.960882	2.513734	-2.442496	2.611953	-2.657781	7.607808	-0.260595	0.781739	2.726616	3,736.86134	90.123441	73.505185	75.294039	55.740522	41.462079	44.452969	31.741144	34.737581	19.926207	22.526666	12.314898	14.406869	-7.57	2,954,841,187,758,621,000,000,000,000,000,000	109.438974	59.222165	51.079413	705.852155	82.427585	66.708751	6.290027	35.443078	0	33.55331	47.403792	13.924634	4.310631	0	128.140371	264.879514	13.344559	13.213764	110.432243	68.996388	0	31.900732	5.733667	351.222851	13.213764	128.140371	0	37.634399	0	0	15.645394	174.882996	75.112783	0	278.224073	128.140371	0	0	473.73	168.050574	82.493864	19.262465	12.841643	141.919105	75.65454	6.923737	0	173.132673	29.361415	52.364624	0	134.535582	63.320704	20.466267	-10.216409	-10.618316	34.181232	30.092501	-11.18174	0.643678	119	15	30	0	1	1	0	0	0	19	14	32	60	0	1	1	1	13.84	461.4502	3	2	2	0	0	0	0	0	3	3	9	6	0	0	6	1	0	0	0	0	21	6	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C
268	14.149945	14.149945	0.069244	-5.969924	0.019859	1,920.269	1,763.021	1,919.05043	754	0.483039	-0.480086	0.483039	0.480086	0.398496	0.774436	1.157895	31.270389	9.939158	2.55449	-2.490152	2.613316	-2.69704	7.607835	-0.3308	0.763669	2.105112	4,222.177274	100.41597	81.218215	83.007069	62.370751	45.963695	48.954585	35.284241	38.280679	22.44095	25.04141	14.203172	16.295143	-8.26	17,170,540,113,305,023,000,000,000,000,000,000,000,000	120.80337	63.945766	51.481217	785.292803	107.431154	91.062491	12.580053	41.350258	0	33.55331	52.198329	13.924634	4.310631	0	128.140371	264.879514	20.268296	19.820646	134.913561	74.903568	0	37.21752	5.733667	388.790355	19.820646	128.140371	0	42.951188	0	0	15.645394	228.25388	89.381046	0	285.14781	128.140371	0	0	561.75	211.208402	102.607983	19.262465	18.414748	155.76658	63.157698	6.923737	6.923737	171.525725	33.728614	66.314303	0	150.065218	87.673824	20.312267	-11.528321	-12.88937	25.257578	29.616036	-11.543757	0.663158	133	18	36	0	2	2	0	0	0	24	17	38	64	0	2	2	2	11.808	505.6815	3	4	4	0	0	0	0	0	3	3	10	7	0	0	7	1	0	0	0	0	21	7	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C
269	0	0	0	0	0.323022	40.078	40.078	39.961494	0	2	2	2	2	1	1	1	null	null	null	null	null	null	null	null	0	0	0	0	0.707107	2.915476	0	0	0	0	0	0	0	0	0	1.25974	0	2.25974	0.053555	0.434998	37.484246	0	0	0	0	0	37.738235	0	0	0	0	0	0	0	0	0	37.738235	0	0	0	0	0	0	0	0	0	0	0	37.738235	0	0	0	0	0	0	0	0	0	37.738235	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	-0.3808	5.754	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[Ca+2]
270	0	0	0	0	0.307585	42.094	40.078	41.978241	4	null	null	null	null	1	1	1	null	null	null	null	null	null	null	null	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.25974	0	2.25974	0.053555	0.434998	37.484246	0	0	0	0	0	37.738235	0	0	0	0	0	0	0	0	0	37.738235	0	0	0	0	0	0	0	0	0	0	0	37.738235	0	0	0	0	0	0	0	0	0	37.738235	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	-0.9162	8.544	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[CaH2]
271	5.228472	5.228472	0.805556	0.805556	0.493575	102.181	88.069	102.115698	44	-0.007727	-0.330473	0.330473	0.007727	0.714286	1.142857	1.428571	14.528043	10.230101	1.797542	-1.906911	1.878418	-2.015476	4.405648	0.694791	1.690934	2.447473	25.261125	5.535534	4.690234	4.690234	3.414214	2.816497	2.816497	1.63801	1.63801	0.908248	0.908248	0.465452	0.465452	-0.08	35.50961	6.92	5.92	5.92	44.878801	11.467335	0	0	0	0	0	0	0	0	0	6.420822	25.931156	0	0	0	0	0	0	11.467335	19.262465	13.089513	0	0	11.467335	0	0	0	13.089513	0	0	19.262465	0	0	0	52.04	0	0	0	0	25.931156	6.420822	0	0	0	11.467335	0	0	0	0	10.456944	0	0	3.431944	1.611111	0	1	7	4	2	0	0	0	0	0	0	2	2	2	4	0	0	0	0	0.0741	31.9598	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	0	2	0	C(CCN)CCN
272	11.46045	11.46045	0.156987	-4.163757	0.565067	329.209	317.113	329.05252	118	0.472236	-0.385538	0.472236	0.385538	1.409091	2.227273	3.045455	31.204696	10.127508	2.522069	-2.274452	2.520976	-2.386693	7.470214	-0.06642	3.014835	1.712103	782.252924	15.482763	11.012047	11.906474	10.461127	6.384048	7.879494	4.972999	6.379128	3.627513	4.612719	2.621834	3.586089	-1.62	160,006.323655	14.003052	4.685611	2.023551	122.822796	20.470469	30.15592	17.692941	0	0	7.822697	13.614594	19.516984	0	0	0	0	0	12.934202	28.349345	24.804438	0	19.519035	0	24.5398	12.340549	12.65464	0	5.733667	5.817863	0	7.822697	54.437755	18.349406	0	6.227901	12.65464	0	11.163878	154.84	32.362497	14.564987	12.424745	11.163878	0	17.22174	0	0	19.475683	14.994278	28.166368	0	21.340685	10.355878	6.461837	0.20194	0	-1.067077	-0.156987	-4.163757	0.5	22	4	11	0	2	2	0	2	2	10	3	12	1	0	2	2	4	-0.8174	70.3025	0	1	1	1	0	4	0	0	0	0	0	0	0	4	0	1	0	0	0	0	0	0	1	0	0	2	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
273	10.161586	10.161586	0.074769	-1.080278	0.16523	176.176	164.08	176.09094	70	0.320105	-0.480085	0.480085	0.320105	1.583333	2.166667	2.583333	16.629016	10.228264	2.097927	-2.033525	1.888165	-2.309211	5.745543	-0.138521	1.966328	3.439909	177.532146	9.560478	6.434538	6.434538	5.536581	3.230194	3.230194	2.082782	2.082782	1.007299	1.007299	0.423326	0.423326	-1.5	312.646102	10.5	5.189981	5.297784	69.137354	27.145118	12.648723	0	5.959555	0	5.969305	4.794537	0	0	0	0	5.155713	6.420822	0	14.738653	11.92886	0	0	22.356715	12.462662	6.606882	0	0	17.201002	0	0	0	29.68411	9.632126	0	6.420822	5.155713	0	0	136.95	12.011146	4.794537	18.987258	0	0	0	0	0	9.993301	22.30753	0	0	14.672096	11.504347	14.991432	-1.289633	-0.945186	0.158843	0.074769	0	0.6	12	7	7	0	0	0	0	0	0	4	4	7	5	0	0	0	0	-2.0066	41.99	1	0	0	0	0	0	0	0	1	1	1	0	0	1	0	3	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	C(CON=C(N)N)C(C(=O)O)N
274	8.666667	8.666667	1.583333	-1.583333	0.361382	60.032	58.016	60.009102	24	0.130918	-0.53013	0.53013	0.130918	2	2	2	16.380258	11.318834	1.440826	-1.781401	1.229611	-2.286436	5.583642	-0.245209	0.811278	2.803039	29.01955	3.57735	1.893847	1.893847	1.732051	0.696923	0.696923	0.319036	0.319036	0	0	0	0	-0.73	3.245112	3.27	0.710529	0.173734	23.034898	15.634732	6.09324	0	0	0	0	0	0	0	0	0	0	0	0	9.901065	6.09324	0	0	5.733667	0	0	0	0	10.840195	4.794537	0	0	6.09324	0	0	0	0	0	0	66.15	6.09324	0	0	0	0	0	0	0	5.733667	9.901065	0	0	8.666667	8.666667	3.916667	0	0	-1.583333	0	0	0	4	2	3	0	0	0	0	0	0	2	1	3	0	0	0	0	0	-1.7116	9.5834	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	C(=O)(N)[O-]
275	8.777778	8.777778	1.333333	-1.333333	0.400793	61.04	58.016	61.016378	24	0.401521	-0.465201	0.465201	0.401521	2	2	2	16.380258	11.318834	1.647486	-1.611641	1.342341	-2.033709	5.610564	0.205005	0.811278	2.803039	29.01955	3.57735	1.932812	1.932812	1.732051	0.716406	0.716406	0.338238	0.338238	0	0	0	0	-0.73	3.245112	3.27	0.710529	0.173734	23.034898	10.840195	0	0	0	0	6.09324	0	4.794537	0	0	0	0	0	0	9.901065	6.09324	0	0	5.733667	0	0	0	0	5.733667	4.794537	0	0	11.199767	0	0	0	0	0	0	63.32	6.09324	0	0	0	0	0	0	0	5.733667	9.901065	0	0	8.777778	7.194444	4.027778	0	0	-1.333333	0	0	0	4	3	3	0	0	0	0	0	0	1	2	3	0	0	0	0	0	-0.3769	12.2122	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	C(=O)(N)O
276	9.613056	9.613056	1.487654	-4.696373	0.412694	141.019	136.987	140.982709	48	0.527724	-0.353893	0.527724	0.353893	1.625	2	2	31.204461	11.316842	2.165502	-1.979183	2.345551	-2.101282	7.464304	0.185318	1.21081	3.740353	135.364096	6.784457	3.643736	4.538163	3.416502	1.462072	2.992369	0.9009	2.064628	0.20889	0.62667	0.117205	0.351615	-0.58	23.00539	7.42	2.125357	5.42	44.492287	10.257415	0	0	0	0	13.915937	9.786823	9.359585	0	0	0	0	0	0	23.670156	13.915937	0	0	5.733667	0	0	0	0	5.733667	4.794537	0	7.822697	15.880063	9.088795	0	0	0	0	0	109.85	13.915937	9.359585	0	0	0	0	0	0	10.257415	9.786823	12.856111	0	25.074931	0	4.225208	0	0	-1.487654	0	-4.696373	0	8	4	6	0	0	0	0	0	0	3	3	7	1	0	0	0	0	-0.8256	22.7125	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	C(=O)(N)OP(=O)(O)O
277	10.236852	10.236852	0.696157	-1.472222	0.417394	176.128	168.064	176.043321	68	0.326368	-0.481161	0.481161	0.326368	1.333333	1.833333	2.083333	16.375202	10.197009	2.209862	-2.084639	1.909837	-2.442381	5.849749	-0.145118	1.831372	4.135982	197.884119	9.723615	5.980979	5.980979	5.430428	2.937413	2.937413	1.997275	1.997275	0.99333	0.99333	0.546421	0.546421	-1.79	249.066526	10.21	4.164037	4.094135	67.161806	21.263511	6.041841	0	0	0	17.969725	4.794537	9.589074	0	0	0	0	0	6.420822	24.596666	17.969725	0	5.316789	5.733667	12.462662	0	0	0	11.050456	4.794537	0	0	34.224621	9.589074	0	6.420822	0	0	0	129.72	30.432388	14.383612	0	0	0	0	5.316789	0	5.733667	10.213055	0	0	30.427559	18.296751	4.600552	-2.757083	-2.538287	-0.696157	0	0	0.4	12	5	7	0	0	0	0	0	0	3	4	7	4	0	0	0	0	-1.4174	36.3957	2	0	0	0	0	0	0	0	2	2	3	1	0	0	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	1	0	0	0	0	1	C(C(C(=O)O)NC(=O)N)C(=O)O
278	8.125	8.125	0.25	0.25	0.364167	44.009	44.009	43.989829	16	0.372929	-0.186464	0.372929	0.186464	1.333333	1.333333	1.333333	16.23665	11.77435	1.131976	-0.944512	0.787055	-1.216955	5.199368	-0.191368	0.918296	3.265986	23.774438	2.707107	1.316497	1.316497	1.414214	0.408248	0.408248	0.083333	0.083333	0	0	0	0	-0.62	2.754888	2.38	1.38	1.38	17.062295	0	0	0	0	0	6.151499	0	0	9.589074	0	0	0	0	0	9.589074	6.151499	0	0	0	0	0	0	0	0	0	0	0	6.151499	9.589074	0	0	0	0	0	34.14	0	0	6.151499	0	0	0	0	0	0	9.589074	0	0	16.25	0	0	0	0	0.25	0	0	0	3	0	2	0	0	0	0	0	0	2	0	2	0	0	0	0	0	-0.5835	5.007	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=O)=O
279	7.5	7.5	4.5	4.5	0.262188	28.01	28.01	27.994915	10	null	null	null	null	1.5	1.5	1.5	null	null	null	null	null	null	null	null	1	3	6.754888	2	0.908248	0.908248	1	0.204124	0.204124	0	0	0	0	0	0	-0.26	2	1.74	0.74	-6.106154	12.619698	0	0	0	0	0	11.302538	0	0	0	0	0	0	0	0	4.652175	0	0	0	0	0	0	6.650364	0	0	0	0	0	0	4.652175	6.650364	0	0	0	0	19.9	0	0	0	0	0	0	0	0	6.650364	4.652175	7.5	0	0	0	0	0	0	0	4.5	0	0	2	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	-0.03751	3.9295	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	[C-]#[O+]
280	10.24078	10.24078	0.024352	-0.954306	0.579638	184.191	172.095	184.073559	72	0.303167	-0.481222	0.481222	0.303167	1.461538	2.153846	2.769231	16.365576	9.953718	2.201117	-2.19988	2.177124	-2.275624	5.666787	-0.136539	2.072711	2.532565	254.340316	9.844935	7.050854	7.050854	6.109061	4.061919	4.061919	2.95565	2.95565	1.949523	1.949523	1.198649	1.198649	-1.13	752.394049	9.954246	4.204458	2.678105	75.817974	15.319582	12.207933	0	0	0	5.969305	4.794537	0	0	0	18.22806	11.993926	6.420822	0	20.114119	5.969305	0	0	0	25.049576	0	23.801165	0	0	0	0	0	33.49682	4.794537	0	12.841643	23.801165	0	0	77.76	18.177238	15.007592	12.841643	5.573105	0	6.07602	12.15204	0	0	5.106527	0	0	10.24078	26.983069	0.567037	-0.905423	0	3.114537	0	0	0.444444	13	3	4	1	0	1	0	0	0	3	3	4	3	0	0	0	1	0.0692	46.1064	1	2	2	0	0	0	0	0	1	1	1	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	C1=CC(C(C(=C1)CCC(=O)O)O)O
281	8.25	8.25	0.5	-0.5	0.306547	45.017	44.009	44.998203	18	0.027473	-0.553857	0.553857	0.027473	2	2	2	16.345967	11.664977	0.995934	-1.521376	0.754397	-2.009503	5.290574	-0.282631	0.918296	2.187496	10.264663	2.707107	1.393847	1.393847	1.414214	0.471405	0.471405	0.096225	0.096225	0	0	0	0	-0.53	2.754888	2.47	1.47	1.47	17.695007	9.901065	0	0	0	0	0	0	0	0	0	0	0	6.472221	0	9.901065	6.472221	0	0	0	0	0	0	0	5.106527	0	0	0	6.472221	4.794537	0	0	0	0	0	40.13	6.472221	0	0	0	0	0	0	0	0	9.901065	0	0	8.25	8.25	0	0	0	0	-0.5	0	0	3	0	2	0	0	0	0	0	0	2	0	2	0	0	0	0	0	-1.6339	6.064	0	0	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	C(=O)[O-]
282	8.361111	8.361111	0.25	-0.25	0.380161	46.025	44.009	46.005479	18	0.290129	-0.483467	0.483467	0.290129	2	2	2	16.345967	11.664977	1.217721	-1.339009	0.966156	-1.487025	5.323237	-0.122407	0.918296	2.187496	10.264663	2.707107	1.432812	1.432812	1.414214	0.493901	0.493901	0.105409	0.105409	0	0	0	0	-0.53	2.754888	2.47	1.47	1.47	17.695007	5.106527	0	0	0	6.472221	0	4.794537	0	0	0	0	0	0	0	9.901065	6.472221	0	0	0	0	0	0	0	0	0	0	0	11.578748	4.794537	0	0	0	0	0	37.3	0	0	6.472221	0	0	0	0	0	0	9.901065	0	0	8.361111	6.888889	0	0	0	0	-0.25	0	0	3	1	2	0	0	0	0	0	0	1	1	2	0	0	0	0	0	-0.2992	8.6928	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=O)O
283	9.283194	9.283194	0.541667	-1.30787	0.384244	90.058	86.026	90.019667	36	0.107306	-0.54754	0.54754	0.107306	2	2.5	2.5	16.623176	10.76579	1.744717	-1.931388	1.516659	-2.282352	5.648848	-0.309267	1.348588	2.831257	52.754888	4.991564	3.009202	3.009202	2.770056	1.286179	1.286179	0.683013	0.683013	0.201184	0.201184	0.068041	0.068041	-0.61	14.834467	5.39	2.61779	3.39	34.467423	9.901065	6.606882	0	0	0	0	4.837589	5.896975	0	0	0	0	0	5.969305	14.738653	5.969305	0	0	5.896975	0	6.606882	0	0	11.003503	0	0	0	12.576187	9.632126	0	0	0	0	0	75.38	12.576187	9.901065	0	0	0	0	0	0	10.734564	0	0	0	12.924398	9.283194	0	3.000741	0	0	-0.541667	0	0.5	6	2	4	0	0	0	0	0	0	4	1	4	2	0	0	0	0	-2.3734	15.1464	1	0	0	0	0	0	0	0	1	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	0	0	0	0	C(C(=O)[O-])ON
284	9.394306	9.394306	0.430556	-1.05787	0.425642	91.066	86.026	91.026943	36	0.33128	-0.479476	0.479476	0.33128	2	2.5	2.5	16.623176	10.76579	1.88143	-1.828977	1.573975	-2.097661	5.673924	-0.141846	1.348588	2.831257	52.754888	4.991564	3.048167	3.048167	2.770056	1.305662	1.305662	0.704743	0.704743	0.206809	0.206809	0.071288	0.071288	-0.61	14.834467	5.39	2.61779	3.39	34.467423	5.106527	0	6.606882	0	0	5.969305	4.837589	10.691513	0	0	0	0	0	0	14.738653	5.969305	0	0	5.896975	0	6.606882	0	0	5.896975	0	0	0	17.682715	9.632126	0	0	0	0	0	72.55	12.576187	4.794537	0	0	0	0	0	0	10.734564	5.106527	0	0	13.098009	7.708472	0	3.290741	0	0	-0.430556	0	0.5	6	3	4	0	0	0	0	0	0	3	2	4	2	0	0	0	0	-1.0387	17.7752	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(=O)O)ON
285	11.693926	11.693926	0.083175	-4.83363	0.309584	349.232	333.104	349.056268	128	0.469171	-0.477583	0.477583	0.469171	1.217391	1.826087	2.391304	31.204462	10.101338	2.2682	-2.174838	2.353048	-2.395834	7.458304	-0.132069	2.483947	2.593162	614.303853	17.620956	11.69459	12.589017	10.61488	6.26679	7.797087	4.469131	5.708483	2.718361	3.203781	1.58986	1.936784	-1.81	67,762.068239	19.237192	8.157556	6.447031	130.128287	30.423194	12.207933	5.783245	0	0	13.792002	9.318284	9.359585	0	0	12.132734	12.132734	5.687386	18.71509	43.784275	25.262634	0	0	0	12.207933	18.468427	29.82892	0	5.316789	5.687386	0	7.822697	62.218527	13.883333	0	10.357989	24.265468	0	0	173.62	44.934819	24.367177	11.250838	0	0	18.199101	6.066367	0	9.840536	14.893351	14.448876	0	39.60645	30.457574	0.05711	-2.122056	5.761504	-3.793812	-1.443127	-4.83363	0.333333	23	6	10	0	0	0	1	0	1	7	6	11	9	0	0	0	1	-0.8031	76.9077	0	2	2	0	1	0	0	0	1	1	2	1	0	0	1	0	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	C1=CC=C(C(=C1)C(=O)O)NCC(=O)C(C(COP(=O)(O)O)O)O
286	10.017511	10.017511	0.282222	-1.202824	0.494486	161.201	146.081	161.105193	66	0.108046	-0.550064	0.550064	0.108046	1.545455	2	2.272727	16.368572	10.214394	2.143201	-2.262512	1.972156	-2.428755	5.642884	-0.873101	1.534524	3.694259	139.111337	9.068914	7.202488	7.202488	4.810349	3.494366	3.494366	3.702854	3.702854	1.160763	1.160763	0.889184	0.889184	-0.61	108.95123	10.39	3.68662	7.285017	66.648698	19.490623	12.648723	0	0	0	0	0	0	0	0	0	0	12.390127	21.143016	19.490623	5.969305	0	0	0	12.524788	27.687772	0	0	5.106527	0	0	0	49.350602	4.794537	0	6.420822	0	0	0	60.36	12.073272	9.901065	6.420822	11.027787	0	0	0	21.143016	0	5.106527	0.550046	0	10.017511	19.136261	0	-1.202824	0	-1.087778	0.424583	5.6622	0.857143	11	1	4	0	0	0	0	0	0	3	1	4	4	0	0	0	0	-1.8065	38.5302	1	1	1	0	0	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	C[N+](C)(C)CC(CC(=O)[O-])O
287	8.669259	8.669259	0.076389	-0.076389	0.490728	110.112	104.064	110.036779	42	0.156883	-0.50426	0.50426	0.156883	0.875	1.25	1.5	16.30283	10.313164	1.897896	-1.906363	2.207958	-1.626346	5.356079	0.403543	1.768177	3.134862	162.638339	5.983128	4.203828	4.203828	3.80453	2.274564	2.274564	1.488714	1.488714	0.881732	0.881732	0.464163	0.464163	-1.18	72.495266	4.966628	1.738121	0.729375	47.019871	10.213055	0	11.499024	0	0	0	0	0	0	0	12.132734	12.132734	0	0	10.213055	0	0	0	0	0	0	24.265468	11.499024	0	0	11.499024	0	10.213055	0	0	0	24.265468	0	0	40.46	0	0	11.499024	0	0	12.132734	12.132734	0	0	10.213055	0	0	0	17.338519	0	-0.152778	6.147593	0	0	0	0	8	2	2	0	0	0	1	0	1	2	2	2	0	0	0	0	1	1.0978	29.7716	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	2	0	0	0	0	0	0	0	0	C1=CC=C(C(=C1)O)O
288	11.73649	11.73649	0.078729	-5.303465	0.274468	403.177	388.057	403.018182	142	0.480704	-0.387419	0.480704	0.387419	1.28	1.92	2.48	31.270249	10.128203	2.453265	-2.174111	2.572711	-2.357621	7.602396	-0.054111	2.708669	2.081812	778.305415	18.991199	12.222971	14.011825	11.394466	6.499623	9.525364	4.925082	7.754744	3.07438	5.226096	2.04185	3.641015	-1.18	181,258.683138	20.135828	7.209648	5.151484	138.811989	35.36382	24.129762	6.227901	0	0	21.335138	9.090847	13.924634	9.29461	0	0	6.066367	6.196844	6.606882	47.594628	21.463257	0	9.551078	0	24.5398	12.340549	22.747491	0	11.423411	5.817863	0	15.645394	59.363149	22.701338	0	6.227901	17.057748	0	0	223.89	52.48182	24.137689	5.817863	0	10.763943	6.066367	0	0	13.818357	25.150765	35.811903	0	41.282545	19.837246	4.44861	-0.078729	1.239566	-4.930736	-0.875341	-10.457287	0.555556	25	7	14	0	1	1	0	1	1	11	6	16	6	0	1	1	2	-2.329	77.7394	0	2	2	1	0	2	0	0	0	0	0	0	0	2	0	1	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
289	11.993778	11.993778	0.065154	-5.114801	0.185253	489.335	462.119	489.114607	178	0.480826	-0.387419	0.480826	0.387419	1.193548	1.806452	2.387097	31.270369	10.128203	2.456634	-2.239734	2.601019	-2.369424	7.607498	-0.869963	2.858918	1.955478	920.258135	23.61252	17.045433	18.834287	14.101573	8.92874	11.919631	7.750216	10.794034	4.087737	6.722864	2.491446	4.55938	-1.22	2,478,359.262338	26.035687	9.728883	7.698176	176.925816	34.953439	37.2814	6.227901	0	0	21.335138	13.614594	13.924634	9.29461	0	0	6.066367	6.196844	27.749898	51.707994	21.463257	0	9.551078	0	24.5398	46.635204	22.747491	0	11.423411	5.817863	0	15.645394	93.247422	27.225085	0	6.227901	17.057748	0	0	212.89	52.48182	33.924512	12.424745	11.027787	4.5671	12.263211	21.143016	0	18.342104	10.47053	43.866253	0	34.656292	20.233848	4.528622	-0.065154	1.264659	-4.823201	-0.746274	-4.637268	0.714286	31	6	15	0	1	1	0	1	1	12	5	17	10	0	1	1	2	-1.5985	104.372	0	2	2	1	0	2	0	0	0	0	0	0	0	3	0	1	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	2	2	0	0	1	0	0	0	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
290	12.166308	12.166308	0.123238	-5.578755	0.127379	565.318	540.118	565.071005	206	0.483058	-0.393567	0.483058	0.393567	0.972222	1.611111	2.222222	31.270371	9.995068	2.49221	-2.39124	2.611419	-2.584579	7.607619	-0.280111	3.055525	1.606819	1,071.478116	26.999271	17.974966	19.763821	16.653503	10.02171	13.0126	7.705747	10.702185	5.156746	7.757206	3.342801	5.500735	-1.38	41,785,932.714808	29.180035	11.159016	6.539616	200.605602	55.633381	48.545627	12.517928	0	0	21.335138	13.614594	13.924634	9.29461	0	0	6.066367	6.196844	13.213764	72.387936	21.463257	0	9.551078	0	55.245693	18.947431	22.747491	0	11.423411	5.817863	0	15.645394	112.208621	31.961948	0	6.227901	17.057748	0	0	303.04	89.794594	49.244094	5.817863	0	10.763943	6.066367	0	0	18.342104	20.313921	48.26635	0	34.957593	58.651252	4.440316	-0.123238	1.206019	-15.019775	-1.891059	-11.043013	0.733333	36	10	19	0	2	2	0	1	1	17	9	21	9	0	2	2	3	-4.5048	110.3728	0	6	6	1	0	2	0	0	0	0	0	0	0	2	0	1	0	0	0	0	0	0	1	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
291	11.82779	11.82779	0.071459	-5.109832	0.217835	446.246	426.086	446.060381	160	0.480708	-0.387419	0.480708	0.387419	1.214286	1.857143	2.464286	31.270368	10.128203	2.455839	-2.186837	2.600228	-2.357648	7.607494	-0.054177	2.857092	2.015801	834.999934	21.11252	14.175569	15.964424	12.955126	7.67912	10.67001	5.52496	8.568778	3.443481	6.078608	2.229465	4.321158	-1.22	875,995.788094	23.062794	9.068775	5.888998	157.201075	36.204076	24.129762	6.227901	0	0	21.335138	13.614594	13.924634	9.29461	0	0	6.066367	12.7416	13.213764	47.224963	21.463257	0	9.551078	5.733667	24.5398	25.492188	22.747491	0	17.157078	5.817863	0	15.645394	67.621376	27.225085	0	6.227901	17.057748	0	0	238.91	59.088702	33.924512	12.362619	0	4.5671	12.263211	0	0	18.342104	16.204198	42.204511	0	34.062204	20.069464	9.562901	-0.071459	1.253548	-4.862253	-1.404499	-10.036638	0.636364	28	8	15	0	1	1	0	1	1	13	6	17	9	0	1	1	2	-2.346	90.527	0	2	2	1	0	2	0	0	0	0	0	0	0	2	0	2	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCCN)O)O
292	9.942733	9.942733	0.667367	-1.739074	0.243258	342.297	320.121	342.116212	136	0.186732	-0.393567	0.393567	0.186732	0.652174	1.26087	1.826087	16.7267	9.968734	2.495448	-2.447304	2.279124	-2.639962	4.931277	-0.354768	2.545285	2.114862	378.018438	17.309037	11.99017	11.99017	10.810968	7.079026	7.079026	5.526832	5.526832	3.978973	3.978973	2.569694	2.569694	-0.44	108,711.667779	18.892352	7.630404	3.646723	130.436458	55.062808	48.831731	12.580053	0	0	0	0	0	0	0	0	0	0	13.213764	55.062808	0	0	0	0	61.411785	13.213764	0	0	0	0	0	0	115.477768	14.210589	0	0	0	0	0	189.53	74.625548	35.745692	0	0	0	0	0	0	0	19.317116	15.261926	0	0	76.486605	0	0	0	-15.570181	-1.345016	0	1	23	8	11	0	2	2	0	0	0	11	8	11	4	0	2	2	2	-5.3972	68.6194	0	8	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
293	11.740548	11.740548	0.023028	-4.213773	0.443876	345.208	333.112	345.047434	124	0.472236	-0.385538	0.472236	0.385538	1.521739	2.304348	3.086957	31.204696	10.127561	2.522057	-2.274476	2.520538	-2.386817	7.470214	-0.066418	3.003243	1.74809	880.097254	16.353007	11.395731	12.290159	10.854974	6.571775	8.06722	5.166286	6.572415	3.705227	4.690433	2.711483	3.675739	-1.82	222,417.140239	14.752162	4.836036	2.272118	126.984318	25.454448	23.959076	11.744602	5.948339	0	13.381964	18.409131	9.549027	4.983979	0	0	0	0	12.934202	28.349345	24.934914	0	19.519035	0	24.5398	12.340549	16.681124	0	11.292934	5.948339	0	7.822697	54.437755	18.349406	0	6.227901	11.121857	0	11.163878	174.81	37.921764	19.359524	23.719099	0	0	10.89442	0	0	19.475683	14.994278	27.959224	0	31.211179	10.360945	5.117065	-0.117041	0	-2.802567	-0.209476	-4.213773	0.5	23	5	12	0	2	2	0	2	2	10	4	13	1	0	2	2	4	-1.5241	73.1282	0	1	1	1	0	4	1	0	0	0	0	0	0	3	1	1	0	1	0	0	0	0	1	0	0	2	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O
294	9.699074	9.699074	0.391204	-1.074074	0.391157	102.089	96.041	102.031694	40	0.312943	-0.480718	0.480718	0.312943	1.857143	2.285714	2.285714	16.367051	10.217666	2.057282	-1.87861	1.842814	-2.089924	5.850491	-0.142248	1.645711	3.551714	86.935697	5.861807	3.918411	3.918411	3.180739	1.862792	1.862792	1.262996	1.262996	0.593652	0.593652	0.058207	0.058207	-0.86	27.977093	6.14	2.33683	1.91821	40.951355	9.901065	12.204067	0	0	0	5.969305	4.794537	0	0	0	0	6.923737	0	0	14.695602	12.255466	0	0	5.917906	6.923737	0	0	0	0	0	0	0	17.361993	9.589074	5.917906	6.923737	0	0	0	54.37	11.887211	9.589074	0	6.286161	0	6.923737	0	0	0	5.106527	0	0	19.264537	7.950741	0	-1.935185	0	0.391204	1.328704	0	0.5	7	1	3	0	0	0	0	0	0	2	1	3	2	0	0	0	0	-0.094	22.8638	1	0	0	0	0	0	0	0	1	1	2	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	0	0	0	0	0	0	0	CC(C=O)C(=O)O
295	0	0	0	0	0.359785	16.043	12.011	16.0313	8	-0.077558	-0.077558	0.077558	0.077558	1	1	1	12.011	12.011	-0.077558	-0.077558	0.1441	0.1441	2.503	2.503	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.739251	0	0	0	0	0	0	0	0	0	0	7.426653	0	0	0	0	0	0	0	0	7.426653	0	0	0	0	0	0	0	0	0	0	7.426653	0	0	0	0	0	0	7.426653	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.6361	6.731	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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
296	11.304786	11.304786	0.132301	-1.325823	0.409071	323.132	311.036	322.012327	110	0.268945	-0.394123	0.394123	0.268945	1.35	1.9	2.3	35.539169	10.022918	2.243582	-2.223139	2.203149	-2.435885	6.530355	-0.384453	2.43167	2.821158	480.206758	15.284093	10.070873	11.582731	9.36228	5.482716	6.355588	3.891831	4.988096	2.549104	2.945496	1.495666	1.621654	-1.41	20,854.004046	16.643792	7.392955	4.309031	123.815474	15.529843	6.103966	4.83627	0	11.594566	0	14.908855	0	0	0	23.20188	17.696186	12.132734	17.572034	19.930903	34.796446	0	5.316789	0	16.982077	6.606882	39.943238	0	5.316789	5.687386	0	23.20188	38.528538	4.794537	10.114318	11.667418	24.265468	0	0	112.7	34.41945	20.015383	5.687386	5.563451	0	24.265468	0	0	5.316789	28.308407	0	10.701515	19.911925	31.946182	0.169222	-0.756162	4.053667	-1.252928	-0.551198	0	0.363636	20	3	7	0	0	0	1	0	1	5	3	9	6	0	0	0	1	0.909	72.5667	0	2	2	0	0	0	0	0	0	0	1	1	0	1	1	0	0	0	0	2	0	1	0	0	1	0	0	0	0	2	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
297	12.770074	12.770074	0.690077	-1.936914	0.453223	490.639	490.639	485.683441	116	0.181908	-0.295411	0.295411	0.181908	0.47619	0.714286	0.952381	35.540766	9.412682	3.303739	-2.804032	3.093378	-3.033245	6.829952	-0.122041	2.6435	2.084648	630.626975	16.07735	9.187893	16.747182	9.154701	5.593947	9.373591	6.171304	12.034235	6.238045	15.305886	5.638348	14.042511	2.57	38,700.837201	15.796074	2.959216	0.63567	168.188759	0	29.245034	19.864944	0	0	0	4.794537	0	0	92.807519	23.20188	0	0	0	4.794537	121.792644	0	0	0	43.326732	0	0	0	0	0	0	116.009399	49.109977	4.794537	0	0	0	0	0	17.07	49.109977	4.794537	0	0	0	0	0	0	0	116.009399	-1.936914	65.668259	-2.01349	0	0	-0.690077	0	0	0	0	0.9	21	0	1	6	0	6	0	0	0	1	0	11	0	6	0	6	6	4.6182	88.116	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	10	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
298	9.236111	9.236111	0.305556	-0.979938	0.47506	94.497	91.473	93.982157	30	0.317936	-0.480354	0.480354	0.317936	2	2.2	2.2	35.495663	10.837969	1.830233	-1.694886	1.673561	-1.92113	6.256101	-0.133571	1.378783	2.847379	42.912609	4.284457	2.440533	3.196462	2.270056	1.048546	1.583068	0.527369	0.79463	0.114316	0.342948	0	0	-0.24	9.651484	4.76	2.025957	3.76	34.363215	5.106527	5.880003	0	0	0	5.969305	4.794537	0	0	11.60094	0	0	0	0	9.901065	17.570245	0	0	0	0	5.880003	0	0	0	0	0	11.60094	16.955836	4.794537	0	0	0	0	0	37.3	5.969305	4.794537	5.880003	0	0	0	0	0	0	16.707467	0	4.736883	9.236111	7.590278	0	-1.285494	0	0	0	0	0.5	5	1	2	0	0	0	0	0	0	1	1	3	1	0	0	0	0	0.3098	18.3558	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(=O)O)Cl
299	8.800648	8.800648	0.019012	-0.019012	0.544969	144.557	139.517	143.997807	48	0.133943	-0.507907	0.507907	0.133943	1.222222	1.888889	2.333333	35.495691	10.311211	1.954178	-1.937919	2.255225	-1.660958	6.31624	0.460216	1.796568	3.171678	222.297887	6.853371	4.504442	5.260371	4.198377	2.37423	2.752194	1.635714	2.042915	0.931264	1.233998	0.495814	0.670598	-0.89	104.200919	6.233305	2.150423	1.265969	57.323137	10.213055	11.499024	0	0	0	0	0	0	0	0	11.60094	12.132734	6.066367	5.022633	10.213055	11.60094	0	0	0	0	0	23.221735	11.499024	0	0	11.499024	11.60094	10.213055	0	0	0	18.199101	5.022633	0	40.46	0	0	16.521657	0	0	18.199101	0	0	0	21.813995	0	5.403951	0	17.70463	0	0.034506	3.968025	0	0	0	0	9	2	2	0	0	0	1	0	1	2	2	3	0	0	0	0	1	1.7512	34.7816	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	C1=CC(=C(C=C1O)Cl)O

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