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_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_HOCCN int64	fr_Imine int64	fr_NH0 int64	fr_NH1 int64	fr_NH2 int64	fr_N_O int64	fr_Ndealkylation1 int64	fr_Ndealkylation2 int64	fr_Nhpyrrole int64	fr_SH int64	fr_aldehyde int64	fr_allylic_oxid int64	fr_amide int64	fr_amidine 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_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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409	11.721841	11.721841	0.040593	-1.730445	0.477975	353.351	332.183	353.134327	136	0.335457	-0.479241	0.479241	0.335457	1.28	2	2.6	16.565109	9.973963	2.50725	-2.352101	2.309516	-2.630606	5.782394	-0.777088	2.918516	1.891107	682.202006	18.3006	13.595743	13.595743	11.807438	7.997974	7.997974	6.400879	6.400879	4.847776	4.847776	3.373317	3.373317	-2.07	446,241.052249	17.743397	6.677462	3.109206	143.237082	30.062882	12.207933	24.60162	5.90718	6.227901	5.969305	4.794537	4.794537	4.5671	0	0	12.487189	25.098312	6.041841	39.319147	11.876485	4.89991	0	49.527251	7.047672	30.089873	0	4.5671	0	0	0	68.666042	14.325937	0	30.674837	24.526421	0	0	131.41	36.613072	24.908657	11.949021	12.841643	5.563451	4.5671	30.407636	6.066367	0	9.84339	6.763446	0	24.575129	39.045291	0.804756	-1.388734	3.395539	-3.407597	0	1.712169	0.5625	25	4	9	0	2	2	0	1	1	6	4	9	3	0	2	2	3	-1.6679	80.9482	1	3	3	0	0	1	0	0	1	1	2	1	0	0	2	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	CN1C(CCC1=O)C2=C[N+](=CC=C2)C3C(C(C(C(O3)C(=O)O)O)O)O
410	4.089259	4.089259	0.558981	0.558981	0.652566	148.209	136.113	148.100048	58	0.033547	-0.309883	0.309883	0.033547	1.545455	2.545455	3.181818	14.934292	10.09072	2.145402	-2.076962	2.206751	-2.121019	5.140937	0.644832	2.579382	2.15649	214.264159	7.518662	6.455285	6.455285	5.466326	4.099567	4.099567	2.935297	2.935297	2.147097	2.147097	1.551153	1.551153	-0.89	773.814584	6.797666	3.009581	1.404173	66.654851	5.316789	0	0	0	0	0	4.983979	0	0	0	6.066367	31.016218	18.435528	0	0	0	10.300767	0	18.883484	6.544756	30.089873	0	5.316789	0	0	0	11.528735	0	0	24.446936	24.526421	0	0	24.92	0	0	0	6.041841	6.544756	18.405095	0	18.460054	16.367134	0	0	0	4.089259	3.43287	1.324074	0	4.689259	6.312195	1.152342	0	0.444444	11	1	2	0	1	1	0	1	1	2	1	2	1	0	1	1	2	1.5061	44.2147	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	C1CC(NC1)C2=CN=CC=C2
411	10.895271	10.895271	0.142457	0.142457	0.669795	162.192	152.112	162.079313	62	0.220067	-0.349229	0.349229	0.220067	1.583333	2.5	3.083333	16.149851	10.090311	2.211765	-2.075882	2.21597	-2.176549	5.782064	-0.118901	2.535597	2.163151	283.839826	8.388905	6.656427	6.656427	5.860173	4.053691	4.053691	2.945133	2.945133	2.082077	2.082077	1.446192	1.446192	-1.38	1,054.808398	7.278844	2.92973	1.300227	70.816373	5.316789	0	0	5.90718	0	0	9.778516	0	0	0	6.066367	18.05064	18.814509	6.041841	4.794537	5.90718	10.300767	0	18.883484	0	30.089873	0	5.316789	0	0	0	10.891158	4.794537	0	24.446936	24.526421	0	0	41.99	0	4.794537	11.949021	6.420822	11.984273	0	12.393687	12.132734	10.300767	0	0	0	14.898268	2.891204	1.100324	0.142457	4.064348	5.070067	0	0	0.333333	12	1	3	0	1	1	0	1	1	2	1	3	1	0	1	1	2	1.0327	44.3547	0	0	0	0	0	1	0	0	0	0	1	1	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	C1CC(=O)NC1C2=CN=CC=C2
412	11.344345	11.344345	0.035926	-0.856291	0.697965	192.218	180.122	192.089878	74	0.251262	-0.383171	0.383171	0.251262	1.642857	2.428571	2.928571	16.287905	10.069603	2.360379	-2.183792	2.301432	-2.262759	5.82791	-0.133637	2.474779	2.255783	339.235052	10.129392	7.921097	7.921097	6.698377	4.545604	4.545604	3.502799	3.502799	2.615906	2.615906	1.791828	1.791828	-1.42	2,217.401738	9.147412	3.381073	1.37438	82.18552	10.006437	6.103966	0	0	5.90718	0	9.778516	0	0	0	6.066367	11.629819	25.862181	6.041841	9.901065	5.90718	9.883888	0	18.566629	7.047672	30.089873	0	0	0	0	0	34.049234	4.794537	0	18.026114	24.526421	0	0	53.43	6.103966	9.901065	11.949021	6.420822	5.563451	0	24.341269	12.132734	4.983979	0	0	0	16.909636	9.388228	0.97213	-0.209395	3.711928	3.022891	0	1.704583	0.4	14	1	4	0	1	1	0	1	1	3	1	4	1	0	1	1	2	0.3457	50.3718	0	1	1	0	0	1	0	0	0	0	1	1	0	0	2	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	CN1C(CC(C1=O)O)C2=CN=CC=C2
413	11.308535	11.308535	0.031155	-1.161366	0.703696	192.218	180.122	192.089878	74	0.224511	-0.366565	0.366565	0.224511	1.642857	2.428571	2.928571	16.31559	10.026815	2.423353	-2.299477	2.344949	-2.398037	5.788223	-0.142416	2.490562	2.385692	352.399448	10.181798	7.973504	7.973504	6.643682	4.53968	4.53968	3.511067	3.511067	2.74031	2.74031	1.760526	1.760526	-1.42	2,131.921328	9.147412	3.060477	1.188755	82.18552	10.006437	0	5.724986	5.90718	0	0	9.778516	0	0	0	6.066367	6.066367	37.846454	0	9.901065	5.90718	9.883888	0	18.566629	7.047672	30.089873	0	0	0	0	0	27.945267	10.519523	0	18.405095	24.526421	0	0	53.43	5.724986	9.901065	5.90718	18.405095	0	4.89991	31.574093	0	4.983979	0	0	0	16.623499	10.26662	-0.486968	-0.031155	3.533769	4.064141	0	1.613426	0.4	14	1	4	0	1	1	0	1	1	3	1	4	1	0	1	1	2	0.4789	50.1378	0	1	0	0	0	1	0	0	0	0	1	1	0	0	2	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	CN1C(=O)CCC1(C2=CN=CC=C2)O
414	12.445783	12.445783	0.240073	-1.812551	0.485642	368.342	348.182	368.121966	142	0.335291	-0.479243	0.479243	0.335291	1.307692	2.038462	2.653846	16.713264	9.98607	2.496959	-2.386373	2.342837	-2.605996	5.832571	-0.300678	2.906798	1.734764	671.473406	19.007707	13.874234	13.874234	12.307438	8.05455	8.05455	6.346815	6.346815	4.708472	4.708472	3.215309	3.215309	-2.11	721,606.8961	18.67427	7.252061	3.289321	148.140655	34.799745	24.415866	12.393993	0	5.90718	5.969305	9.778516	4.794537	0	0	6.066367	11.629819	25.862181	6.041841	39.48891	11.876485	9.883888	0	49.272521	7.047672	30.089873	0	0	0	0	0	86.044013	19.0628	0	18.026114	24.526421	0	0	149.65	42.779164	24.908657	18.369842	0	5.563451	4.89991	25.507726	6.066367	4.983979	14.580253	10.544218	0	29.072214	38.594732	0.804102	-1.886766	3.258525	-6.151083	0	1.597391	0.5625	26	4	10	0	2	2	0	1	1	8	4	10	4	0	2	2	3	-1.7378	83.5552	1	3	3	0	0	1	0	0	1	1	2	1	0	0	2	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	CN1C(CC(C1=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C3=CN=CC=C3
415	9.912246	9.912246	0.138981	-1.217557	0.493577	176.555	171.515	175.987636	60	0.329312	-0.478073	0.478073	0.329312	1.090909	1.636364	2	35.495704	10.407554	1.920689	-1.829426	2.012531	-1.886131	6.321275	-0.132083	1.81836	4.16543	228.736782	8.853371	5.320939	6.076868	5.019745	2.532478	2.910442	1.539031	1.975467	0.646493	0.88159	0.316968	0.473301	-1.29	169.107515	9.71	4.513859	6.597121	67.399533	10.213055	0	0	0	0	11.938611	0	9.589074	0	0	11.60094	6.07602	17.184327	0	19.802129	23.53955	0	0	0	0	23.260347	0	0	0	0	11.60094	22.151665	9.589074	0	0	23.260347	0	0	74.6	11.938611	9.589074	5.032286	6.07602	12.15204	0	0	0	0	21.813995	0	5.250031	19.781684	16.044386	0	-2.396317	0	2.431327	0	0	0	11	2	4	0	0	0	0	0	0	2	2	5	3	0	0	0	0	0.8345	38.3476	2	0	0	0	0	0	0	0	2	2	2	0	0	0	0	0	0	0	0	0	0	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	0	0	0	0	C(=CC(=O)O)C(=CC(=O)O)Cl
416	8.78963	8.78963	0.708333	-0.708333	0.456622	112.128	104.064	112.052429	44	0.10186	-0.385974	0.385974	0.10186	0.875	1.25	1.5	16.326301	10.10497	2.09393	-2.109661	2.01743	-2.219002	5.150159	0.079373	1.768177	2.59317	110.490225	5.983128	4.358529	4.358529	3.80453	2.516398	2.516398	1.750985	1.750985	1.077599	1.077599	0.583662	0.583662	-0.6	72.495266	5.535135	2.112087	0.966568	47.767392	10.213055	12.207933	0	0	0	0	0	0	0	0	24.30408	0	0	0	10.213055	0	0	0	12.207933	0	24.30408	0	0	0	0	0	22.420988	0	0	0	24.30408	0	0	40.46	12.207933	0	0	0	0	0	24.30408	0	0	10.213055	0	0	0	17.579259	0	0	0	5.087407	0	0	0.333333	8	2	2	1	0	1	0	0	0	2	2	2	0	0	0	0	1	-0.1658	30.2936	0	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC(C(C=C1)O)O
417	10.426944	10.426944	0.602454	-1.274316	0.431414	158.109	152.061	158.021523	60	0.327928	-0.480898	0.480898	0.327928	1.090909	1.636364	2	16.368656	10.248858	2.027543	-1.847314	1.847232	-2.034465	6.030968	-0.13925	1.81836	3.877959	215.012532	8.853371	5.480979	5.480979	5.019745	2.677376	2.677376	1.708399	1.708399	0.737259	0.737259	0.372208	0.372208	-1.65	169.107515	9.35	4.210954	6.232456	61.947392	10.213055	6.420822	5.783245	0	0	11.938611	9.589074	4.794537	0	0	0	6.07602	6.07602	0	24.596666	17.721856	0	0	6.420822	0	12.15204	0	0	0	0	0	27.93491	14.383612	0	6.420822	12.15204	0	0	91.67	24.142677	14.383612	0	6.07602	6.07602	0	0	0	0	10.213055	0	0	30.08227	16.05701	0	-3.283632	0	0.644352	0	0	0.166667	11	2	5	0	0	0	0	0	0	3	2	5	4	0	0	0	0	-0.329	34.0356	2	0	0	0	0	0	0	0	2	2	3	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(=O)C=CC(=O)O)C(=O)O
418	10.229973	10.229973	0.037564	-0.037564	0.488312	386.664	340.296	386.354866	160	0.054301	-0.39312	0.39312	0.054301	0.964286	1.678571	2.428571	16.265993	9.473556	2.575241	-2.574445	2.66468	-2.494526	5.273226	-0.042728	2.989782	1.499729	591.069706	20.104084	19.34419	19.34419	13.253691	12.633899	12.633899	12.206313	12.206313	10.253273	10.253273	8.514521	8.514521	-0.3	2,160,246.041455	20.952003	7.750697	3.420973	174.309052	5.106527	0	0	0	0	0	0	0	0	0	65.530276	97.70399	0	6.103966	5.106527	0	0	46.337417	111.35169	0	11.649125	0	0	0	0	0	11.210494	0	46.337417	105.247724	11.649125	0	0	20.23	0	5.106527	6.103966	10.829981	48.34908	57.787395	0	5.573105	40.694706	0	0	0	0	10.229973	2.89215	5.068778	0	17.245522	12.563577	0	0.925926	28	1	1	4	0	4	0	0	0	1	1	1	5	3	0	3	4	7.3887	119.0528	0	1	1	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	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
419	10.138374	10.138374	0.27914	-0.708417	0.443254	208.348	192.22	208.059172	72	0.30284	-0.48123	0.48123	0.30284	1.333333	2	2.5	32.118164	10.11581	2.019318	-2.064708	2.118821	-2.003513	7.811225	-0.136651	1.98366	3.131636	128.226268	9.397341	7.06988	8.858734	5.663902	4.172208	5.321061	2.805626	3.983136	1.640313	2.41491	0.949548	1.776576	0.17	351.10784	12.17	7.800347	8.268328	84.559735	5.106527	0	0	0	0	5.969305	4.794537	0	25.257578	0	6.420822	25.015318	11.67076	0	9.901065	31.226884	0	0	37.354046	5.752854	0	0	0	0	0	25.257578	22.078624	4.794537	0	32.104108	0	0	0	37.3	5.969305	4.794537	6.420822	5.249938	31.43614	0	0	0	25.257578	5.106527	0	8.433108	10.138374	8.736217	0	0.145846	0	3.9909	0	0	0.875	12	1	2	0	0	0	0	0	0	3	3	4	7	0	0	0	0	2.2497	57.3478	1	0	0	0	0	0	0	0	1	1	1	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	1	0	C(CCC(=O)O)CC(CCS)S
420	10.243734	10.243734	1.046782	-4.863877	0.231227	276.134	263.03	276.024633	102	0.469171	-0.479251	0.479251	0.469171	1.117647	1.588235	1.941176	31.204461	10.037574	2.347587	-2.238979	2.353846	-2.483131	7.45829	-0.16363	2.209123	4.342362	299.171248	13.800965	8.318961	9.213389	7.559237	4.211273	5.74157	3.117951	4.357303	1.734117	2.219537	0.832505	1.179429	-0.58	2,421.199227	16.42	6.378869	6.052718	94.948276	35.31946	18.311899	6.103966	0	0	13.792002	4.523747	9.359585	0	0	0	0	0	6.606882	49.202793	13.792002	0	0	24.415866	6.606882	0	0	0	0	0	7.822697	72.311513	13.883333	0	0	0	0	0	184.98	44.81475	9.359585	0	0	0	0	0	0	4.523747	35.31946	14.062861	0	26.775361	44.422891	0	-1.833651	0	-8.711247	-1.046782	-4.863877	0.833333	17	7	10	0	0	0	0	0	0	7	7	11	7	0	0	0	0	-3.3761	49.6591	1	4	4	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	1	1	0	0	0	0	0	0	C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O
421	10.215278	10.215278	0.087963	-1.134074	0.534383	131.131	122.059	131.058243	52	0.32043	-0.480076	0.480076	0.32043	1.666667	2.111111	2.222222	16.367657	10.160171	2.118947	-1.995901	1.87356	-2.313026	5.833613	-0.139588	1.634374	3.632432	132.164797	7.439158	5.125517	5.125517	4.036581	2.515665	2.515665	1.85087	1.85087	0.824568	0.824568	0.397003	0.397003	-0.9	60.471844	8.1	3.190327	3.66338	52.656188	10.840195	11.825086	0	0	0	5.969305	9.589074	0	0	0	0	6.923737	6.420822	0	14.695602	11.75255	0	5.733667	19.3864	0	0	0	5.733667	0	0	0	22.900918	9.589074	0	13.344559	0	0	0	80.39	12.011146	9.589074	12.204067	0	0	6.923737	0	0	0	10.840195	0	0	20.172824	8.153657	4.997037	-1.33787	-1.039352	-0.087963	1.308333	0	0.6	9	3	4	0	0	0	0	0	0	3	2	4	3	0	0	0	0	-0.6226	30.9092	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	0	1	0	0	0	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	CC(=O)CC(C(=O)O)N
422	9.846435	9.846435	0.532407	-1.294074	0.452021	133.103	126.047	133.037508	52	0.320578	-0.481175	0.481175	0.320578	1.444444	1.888889	2	16.37446	10.219121	2.138971	-1.98536	1.855319	-2.318388	5.796664	-0.144488	1.634374	3.632432	132.529325	7.439158	4.572731	4.572731	4.036581	2.239272	2.239272	1.542593	1.542593	0.711731	0.711731	0.275438	0.275438	-1.1	60.471844	7.9	3.032307	3.47971	51.08548	15.946722	6.041841	0	0	0	11.938611	9.589074	0	0	0	0	0	0	6.420822	19.802129	11.938611	0	5.733667	12.462662	0	0	0	5.733667	0	0	0	28.193506	9.589074	0	6.420822	0	0	0	100.62	24.401273	9.589074	0	0	0	0	0	0	0	15.946722	0	0	19.617269	16.031991	4.837037	-2.49787	-1.289352	-0.532407	0	0	0.5	9	4	5	0	0	0	0	0	0	3	3	5	3	0	0	0	0	-1.127	27.864	2	0	0	0	0	0	0	0	2	2	2	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(=O)O)N)C(=O)O
423	11.839243	11.839243	0.100404	-0.369838	0.582503	256.257	244.161	256.073559	96	0.189075	-0.507966	0.507966	0.189075	0.894737	1.526316	2.157895	16.267863	10.07824	2.079198	-2.005466	2.230296	-1.938402	6.08174	0.104051	2.374984	2.184654	627.093876	13.828063	9.946041	9.946041	9.058551	5.595029	5.595029	3.990568	3.990568	2.567021	2.567021	1.575518	1.575518	-2.75	19,370.371386	12.700326	5.265942	3.129319	109.437944	15.319582	17.248535	5.783245	0	0	0	4.794537	0	0	0	18.208754	35.90494	6.066367	5.563451	20.114119	11.859265	0	0	0	0	59.667493	17.248535	0	0	17.248535	0	21.102827	0	0	15.92144	48.54059	0	6.07602	77.76	0	9.901065	28.595232	0	11.629819	30.341488	18.208754	0	0	10.213055	0	0	11.839243	27.814463	0.87245	-0.581342	10.159796	2.895389	0	0	0	19	3	4	0	0	0	2	0	2	4	3	4	3	0	0	0	2	2.6995	71.2429	0	0	0	0	0	0	0	3	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	2	0	0	0	0	0	0	0	1	0	0	0	3	3	0	0	0	0	0	0	0	0	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O
424	11.066817	11.066817	0.111384	-1.29933	0.148216	304.303	284.143	304.138284	120	0.320229	-0.481229	0.481229	0.320229	1	1.52381	1.952381	16.376169	10.072968	2.254956	-2.191739	2.045323	-2.470065	5.779198	-0.14262	2.34772	4.487739	407.517634	16.413849	11.358534	11.358534	9.734959	6.225128	6.225128	4.329542	4.329542	2.590729	2.590729	1.570426	1.570426	-2.36	20,108.221075	18.64	9.529111	9.214199	120.380906	26.786917	12.083682	5.959555	0	0	17.907916	24.692805	0	0	0	0	19.262465	12.965578	0	29.703194	23.86747	5.316789	16.45974	37.766968	6.544756	0	0	16.784124	0	0	0	57.815491	14.383612	0	25.683286	4.992405	0	0	188.33	29.991598	14.383612	31.766776	6.420822	0	0	0	0	10.309193	26.786917	0	0	36.185352	28.951235	10.23988	-3.78205	-2.361692	-0.122267	0.222874	0	0.636364	21	8	10	0	0	0	0	0	0	5	6	10	11	0	0	0	0	-1.5992	72.7639	3	0	0	0	0	0	0	0	3	3	3	0	0	1	1	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN=C(N)N
425	10.845004	10.845004	0.052094	-1.096784	0.199583	246.267	228.123	246.132805	98	0.320213	-0.480088	0.480088	0.320213	1.294118	1.882353	2.294118	16.373548	10.115829	2.214939	-2.162845	1.99943	-2.451884	5.768809	-0.141876	2.207099	4.124117	301.370979	13.422285	9.588859	9.588859	7.841112	5.112946	5.112946	3.56623	3.56623	2.064997	2.064997	1.15473	1.15473	-1.83	3,151.736702	15.17	7.444432	7.118859	98.695266	21.68039	12.083682	5.959555	0	0	11.938611	19.898268	0	0	0	0	19.76538	6.544756	0	19.802129	17.898165	5.316789	16.45974	31.849062	6.544756	0	0	16.784124	0	0	0	46.739658	9.589074	0	19.76538	4.992405	0	0	151.03	24.022292	9.589074	12.380376	12.965578	0	6.923737	0	0	10.309193	21.68039	0	0	25.116629	20.012421	10.215322	-2.243508	-1.838446	0.706289	1.697959	0	0.666667	17	7	8	0	0	0	0	0	0	4	5	8	8	0	0	0	0	-1.4441	61.5681	2	0	0	0	0	0	0	0	2	2	2	0	0	1	1	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	CC(C(=O)O)NC(CCCN=C(N)N)C(=O)O
426	5.059028	5.059028	0.71875	0.71875	0.454512	74.127	64.047	74.084398	32	-0.006525	-0.330425	0.330425	0.006525	1	1.4	1.4	14.572071	10.449932	1.672216	-1.806849	1.578637	-2.064198	4.332461	0.84401	1.405639	2.19061	12.364528	4.12132	3.276021	3.276021	2.414214	1.816497	1.816497	0.930904	0.930904	0.408248	0.408248	0.117851	0.117851	-0.08	11.245112	4.92	3.92	3.92	32.148917	11.467335	0	0	0	0	0	0	0	0	0	0	19.510334	0	0	0	0	0	11.467335	6.420822	13.089513	0	0	11.467335	0	0	0	13.089513	0	0	6.420822	0	0	0	52.04	0	0	0	0	19.510334	0	0	0	0	11.467335	0	0	0	0	10.118056	0	0	0.944444	1.4375	0	1	5	4	2	0	0	0	0	0	0	2	2	2	2	0	0	0	0	-0.7061	22.7258	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	0	0	C(CN)CN
427	12.233481	12.233481	0.08726	-1.618473	0.366569	378.385	356.209	378.153934	146	0.348924	-0.393579	0.393579	0.348924	1.148148	1.814815	2.481481	16.374714	9.997427	2.407397	-2.402581	2.352038	-2.604215	6.262809	-0.119196	2.620682	2.035022	810.858523	19.877951	14.878093	14.878093	12.722453	8.463617	8.463617	6.713839	6.713839	4.790971	4.790971	3.107794	3.107794	-2.53	876,018.005336	19.237661	7.235238	3.516097	154.688964	30.642808	24.147519	6.041841	0	5.90718	6.031115	10.111326	4.794537	4.992405	0	0	37.107112	0	24.526411	30.015184	29.148687	5.316789	4.992405	38.201214	23.368337	23.259637	0	15.533487	16.16931	0	0	75.705402	4.794537	13.847474	11.126903	17.125139	0	0	154.72	42.898916	24.908657	12.380376	11.374773	11.126903	4.89991	0	25.980209	15.625982	5.106527	0	0	29.294694	44.00258	3.095436	-0.492083	1.887566	-4.619111	2.830917	0	0.470588	27	6	10	0	2	2	1	0	1	8	6	10	5	0	0	0	3	-1.37276	96.7526	0	4	4	0	0	0	0	0	0	0	2	2	1	1	2	2	0	0	0	0	0	0	0	0	3	1	2	2	1	2	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3N2)CC(C(C(CO)O)O)O
428	2.439815	2.439815	0.645741	0.645741	0.586069	177.271	160.135	177.138625	70	0.172813	-0.29913	0.29913	0.172813	1.538462	2.384615	3	15.145235	10.078108	2.231747	-2.17475	2.284391	-2.285579	5.121407	-0.671596	2.512122	2.241572	295.896682	9.259149	8.402499	8.402499	6.270857	4.926192	4.926192	3.94139	3.94139	2.8678	2.8678	2.139625	2.139625	-0.89	1,487.176142	8.696948	3.462418	1.726438	79.804678	0	7.047672	12.393687	0	0	0	4.89991	4.5671	0	0	0	32.500439	17.671659	0	4.5671	0	4.89991	7.047672	18.883484	13.592428	30.089873	0	4.5671	0	0	0	18.492338	7.047672	0	24.446936	24.526421	0	0	7.12	0	0	0	6.041841	0	24.949851	0	0	48.088775	0	2.126481	0	2.439815	0	1.449074	0	5.00088	6.94963	1.23936	4.29476	0.545455	13	0	2	0	1	1	0	1	1	1	0	2	1	0	1	1	2	1.2778	52.223	0	0	0	0	0	1	0	0	0	0	0	0	0	0	2	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	CN1CCCC1C2=C[N+](=CC=C2)C
429	4.123148	4.123148	0.554352	0.554352	0.571597	161.228	148.124	161.107325	62	0.178921	-0.264184	0.264184	0.178921	1.583333	2.5	3.083333	15.016338	10.075934	2.235292	-2.05074	2.231458	-2.082736	5.527264	-0.531695	2.530427	2.265493	289.966706	8.388905	7.272742	7.272742	5.87701	4.329198	4.329198	3.22755	3.22755	2.417993	2.417993	1.741799	1.741799	-1.18	1,072.900983	7.468189	3.05236	1.244287	72.575224	0	13.262273	6.041841	0	0	0	4.983979	4.575526	0	0	0	12.132734	30.798782	0	4.575526	6.214601	4.983979	0	18.883484	7.047672	30.089873	0	0	0	0	0	22.821777	0	0	24.446936	24.526421	0	0	15.9	0	0	0	6.041841	0	18.405095	0	18.460054	28.888144	0	2.274815	0	4.123148	0	1.327546	0	4.701991	8.44287	0	2.12963	0.4	12	0	2	0	1	1	0	1	1	1	0	2	1	0	0	0	2	1.6296	48.4604	0	0	0	0	0	1	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	1	0	0	0	0	C[N+]1=CCCC1C2=CN=CC=C2
430	10.317037	10.317037	0.783472	-0.783472	0.695297	178.235	164.123	178.110613	70	0.145377	-0.371281	0.371281	0.145377	1.615385	2.461538	3	16.309316	10.026897	2.375069	-2.299508	2.335793	-2.376476	5.179213	-0.073806	2.501582	2.341733	288.236037	9.311555	7.772362	7.772362	6.232999	4.574623	4.574623	3.58342	3.58342	2.774256	2.774256	1.902872	1.902872	-0.93	1,460.923993	8.658673	3.086776	1.339924	78.023998	5.106527	5.724986	0	0	0	0	9.883888	0	0	0	6.066367	25.955682	24.501895	0	5.106527	0	9.883888	0	18.566629	13.592428	30.089873	0	0	0	0	0	28.582844	5.724986	0	18.405095	24.526421	0	0	36.36	5.724986	5.106527	0	0	24.949851	0	12.393687	24.080316	4.983979	0	0	0	5.998449	10.317037	0.114676	0	3.785995	5.306269	0.949796	1.944444	0.5	13	1	3	0	1	1	0	1	1	3	1	3	1	0	1	1	2	0.9523	49.9978	0	1	0	0	0	1	0	0	0	0	0	0	0	0	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	CN1CCCC1(C2=CN=CC=C2)O
431	11.334576	11.334576	0.001111	-0.209926	0.749833	192.218	180.122	192.089878	74	0.22449	-0.376259	0.376259	0.22449	1.642857	2.5	3.142857	16.277096	10.079979	2.306939	-2.214826	2.307568	-2.279698	5.784123	-0.132131	2.605882	2.232332	326.1537	9.966255	7.757961	7.757961	6.825699	4.629277	4.629277	3.345779	3.345779	2.549757	2.549757	1.830569	1.830569	-1.42	2,689.270048	9.147412	3.754814	1.483937	82.18552	10.006437	6.730817	0	5.90718	0	0	9.778516	0	0	0	6.066367	18.05064	18.814509	6.041841	9.901065	5.90718	9.883888	0	18.883484	6.730817	30.089873	0	0	0	0	0	27.628412	4.794537	0	24.446936	24.526421	0	0	53.43	0	4.794537	18.679837	6.420822	11.984273	4.89991	12.393687	12.132734	4.983979	5.106527	0	0	16.821164	9.052857	0.992963	0.015142	3.771558	4.72291	-0.209926	0	0.4	14	1	4	0	1	1	0	1	1	3	1	4	2	0	1	1	2	0.6949	50.1438	0	1	1	0	0	1	0	0	0	0	1	1	0	0	2	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	C1CC(=O)N(C1C2=CN=CC=C2)CO
432	11.451717	11.451717	0.169769	0.169769	0.544963	178.235	164.123	178.110613	70	0.16397	-0.319738	0.319738	0.16397	1.615385	2.461538	3.076923	16.138081	10.09924	2.030946	-1.989261	2.018874	-2.095868	5.951319	0.097963	2.193662	2.404797	258.887073	9.518662	7.786183	7.786183	6.342535	4.421646	4.421646	2.871984	2.871984	1.814128	1.814128	1.097761	1.097761	-1.22	1,061.732325	9.86489	5.429978	3.337289	78.187146	5.316789	0	5.783245	0	0	0	9.778516	0	0	0	0	32.145984	24.37796	0	4.794537	5.783245	10.300767	0	12.841643	13.592428	30.089873	0	5.316789	0	0	0	24.359652	0	0	23.199632	24.526421	0	0	41.99	0	4.794537	5.783245	11.984273	12.965578	0	24.526421	7.047672	10.300767	0	0	0	15.349246	3.006674	0.70704	0.169769	3.583345	4.752824	0.880955	1.883481	0.4	13	1	3	0	0	0	0	1	1	3	1	3	5	0	0	0	1	1.2639	51.7282	0	0	0	0	0	1	0	0	0	0	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	1	1	0	0	0	0	0	0	0	1	0	0	1	0	CNCCCC(=O)C1=CN=CC=C1
433	11.301343	11.301343	0.091	-0.460889	0.683247	178.191	168.111	178.074228	68	0.217371	-0.369668	0.369668	0.217371	1.384615	2.153846	2.692308	16.147788	10.097184	2.058818	-1.9653	2.020306	-2.122716	5.969615	-0.1175	2.153613	2.544573	308.650557	9.681798	7.064675	7.064675	6.198377	3.914445	3.914445	2.63119	2.63119	1.581974	1.581974	0.908769	0.908769	-1.71	895.903098	9.378574	4.348929	3.024889	75.773754	5.733667	0	5.783245	5.90718	0	0	14.573053	0	0	0	0	12.132734	30.798782	0	9.589074	11.690425	4.983979	5.733667	12.841643	0	30.089873	0	5.733667	0	0	0	16.674403	4.794537	0	23.199632	24.526421	0	0	73.05	5.90718	9.589074	18.624888	5.563451	0	6.196844	18.329578	0	4.983979	5.733667	0	0	25.486632	0	5.429403	-0.565611	3.341098	3.308478	0	0	0.222222	13	2	4	0	0	0	0	1	1	3	1	4	4	0	0	0	1	0.5298	46.9959	0	0	0	0	0	1	0	0	0	0	2	2	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	C1=CC(=CN=C1)C(=O)CCC(=O)N
434	11.44505	11.44505	0.053981	-0.122926	0.717346	192.218	180.122	192.089878	74	0.219694	-0.359167	0.359167	0.219694	1.428571	2.214286	2.785714	16.150067	10.095239	2.070201	-1.989642	2.024576	-2.180916	5.970899	-0.12008	2.261785	2.477089	322.1537	10.388905	7.987325	7.987325	6.736382	4.37577	4.37577	2.838053	2.838053	1.841475	1.841475	1.024101	1.024101	-1.71	1,619.437816	10.371367	5.113399	2.970686	82.348668	5.316789	0	5.783245	5.90718	0	0	14.573053	0	0	0	0	12.132734	37.846454	0	9.589074	11.690425	10.300767	0	12.841643	7.047672	30.089873	0	5.316789	0	0	0	23.722075	4.794537	0	23.199632	24.526421	0	0	59.06	0	9.589074	24.532068	5.563451	0	6.196844	25.37725	0	10.300767	0	0	0	26.145289	2.465007	0.552225	-0.176907	3.395148	3.566775	0	1.552463	0.3	14	1	4	0	0	0	0	1	1	3	1	4	4	0	0	0	1	0.7905	51.8682	0	0	0	0	0	1	0	0	0	0	2	2	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	1	0	0	0	0	CNC(=O)CCC(=O)C1=CN=CC=C1
435	11.245787	11.245787	0.028796	-0.960889	0.703266	179.175	170.103	179.058243	68	0.303302	-0.48122	0.48122	0.303302	1.384615	2.153846	2.692308	16.365236	10.100992	2.068419	-1.960591	2.024106	-2.03234	5.965599	-0.136468	2.153613	2.544573	307.89567	9.681798	6.934538	6.934538	6.198377	3.849377	3.849377	2.558615	2.558615	1.54944	1.54944	0.892502	0.892502	-1.71	895.903098	9.378574	4.348929	3.024889	75.228098	5.106527	0	5.783245	0	0	5.969305	14.573053	0	0	0	0	12.132734	24.37796	6.420822	14.695602	11.75255	4.983979	0	12.841643	0	30.089873	0	0	0	0	0	21.843056	4.794537	0	23.199632	24.526421	0	0	67.26	5.969305	9.589074	18.624888	5.563451	0	6.196844	18.329578	0	4.983979	5.106527	0	0	25.177604	8.341421	0.461806	-1.145611	3.269032	2.895748	0	0	0.222222	13	1	4	0	0	0	0	1	1	3	1	4	4	0	0	0	1	1.1291	45.4373	1	0	0	0	0	1	0	0	1	1	2	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	1	0	0	0	0	0	0	0	1	0	0	0	0	C1=CC(=CN=C1)C(=O)CCC(=O)O
436	10.208333	10.208333	0.031686	-0.900055	0.725922	181.191	170.103	181.073893	70	0.302953	-0.481229	0.481229	0.302953	1.615385	2.384615	2.923077	16.365524	10.07898	2.083905	-2.071764	2.156866	-2.01969	5.661826	-0.137187	2.153613	2.488689	273.44812	9.681798	7.050854	7.050854	6.198377	3.996821	3.996821	2.73457	2.73457	1.700828	1.700828	0.99994	0.99994	-1.42	895.903098	9.666356	4.567743	3.208672	75.860809	10.213055	0	0	0	0	5.969305	9.778516	0	0	0	6.066367	18.05064	18.814509	6.103966	15.007592	5.969305	4.983979	0	18.94561	0	30.089873	0	0	0	0	0	21.166339	4.794537	0	24.509061	24.526421	0	0	70.42	12.073272	9.901065	12.841643	5.563451	0	6.196844	18.329578	0	4.983979	5.106527	0	0	14.033762	17.848597	0.65625	-0.900055	3.429402	2.598711	0	0	0.333333	13	2	4	0	0	0	0	1	1	3	2	4	4	0	0	0	1	0.9798	46.0666	1	1	1	0	0	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(=CN=C1)C(CCC(=O)O)O
437	10.122639	10.122639	0.05049	-0.823944	0.73531	163.176	154.104	163.063329	62	0.306699	-0.481002	0.481002	0.306699	1.666667	2.5	3.083333	16.365083	10.227432	1.888471	-1.882697	1.986262	-1.889805	5.698089	-0.135486	2.054765	2.52269	279.839826	8.811555	6.473884	6.473884	5.787694	3.571956	3.571956	2.28659	2.28659	1.287187	1.287187	0.770381	0.770381	-1.64	567.115053	8.456525	4.282047	2.964319	70.376972	5.106527	0	0	0	0	5.969305	9.778516	0	0	0	18.218407	11.629819	12.393687	6.420822	9.901065	12.045325	4.983979	0	6.420822	0	36.165893	0	0	0	0	0	16.059811	4.794537	0	11.984273	30.602441	0	6.07602	50.19	5.969305	4.794537	6.420822	0	5.563451	0	30.612094	6.066367	4.983979	5.106527	0	0	14.006401	8.324616	0.915509	-0.823944	3.672412	6.73834	0	0	0.111111	12	1	3	0	0	0	0	1	1	2	1	3	3	0	0	0	1	1.5695	45.5238	1	0	0	0	0	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(=CN=C1)C=CCC(=O)O
438	12.023685	12.023685	0.332464	0.332464	0.476746	384.648	340.296	384.339216	158	0.155197	-0.294866	0.294866	0.155197	0.964286	1.75	2.5	16.137639	9.461456	2.58835	-2.582163	2.672021	-2.50494	5.912389	-0.117268	2.989782	1.492177	630.173544	20.104084	19.227875	19.227875	13.253691	12.493254	12.493254	11.999243	11.999243	10.163193	10.163193	8.583857	8.583857	-0.59	2,160,246.041455	20.673452	7.586436	3.331897	173.67634	0	0	5.783245	0	0	0	4.794537	0	0	0	59.454255	97.359189	6.420822	0	4.794537	5.783245	0	46.337417	105.247724	0	11.649125	0	0	0	0	0	5.783245	4.794537	46.337417	105.247724	11.649125	0	0	17.07	0	4.794537	0	16.613226	48.34908	63.360499	0	0	40.694706	0	0	0	12.023685	0	2.434978	5.787827	0	16.58397	12.502873	0	0.888889	28	0	1	4	0	4	0	0	0	1	0	1	5	3	0	3	4	7.5969	118.053	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	5	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
439	9.649722	9.649722	0.166667	-0.962963	0.511508	104.105	96.041	104.047344	42	0.305459	-0.48116	0.48116	0.305459	1.857143	2.285714	2.285714	16.368352	10.290406	1.996197	-1.935553	1.853265	-2.067039	5.66647	-0.138396	1.272906	3.126007	67.335159	5.861807	4.087133	4.087133	3.125898	2.025082	2.025082	1.446884	1.446884	0.470032	0.470032	0.252713	0.252713	-0.57	19.093584	6.43	2.577421	5.43	41.584067	10.213055	0	0	0	0	5.969305	4.794537	0	0	0	0	6.923737	0	12.524788	15.007592	5.969305	0	0	19.448525	0	0	0	0	0	0	0	22.286326	4.794537	0	13.344559	0	0	0	57.53	12.073272	4.794537	6.420822	0	0	6.923737	0	0	0	10.213055	0	0	9.649722	16.265833	0	-0.962963	0	-0.891204	1.438611	0	0.75	7	2	3	0	0	0	0	0	0	2	2	3	2	0	0	0	0	-0.1581	23.9336	1	1	1	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(CC(=O)O)O
440	10.674853	10.674853	1.087893	-4.886304	0.204386	274.118	263.03	274.008983	100	0.469171	-0.475423	0.475423	0.469171	1.176471	1.647059	2	31.204461	10.051467	2.344575	-2.202635	2.353477	-2.459035	7.458294	-0.158972	2.209123	4.395436	333.687824	13.800965	8.202646	9.097073	7.559237	4.073865	5.604162	2.958524	4.197877	1.610604	2.096025	0.764075	1.110999	-0.87	2,421.199227	16.13	6.168228	5.842105	94.315564	30.212933	12.207933	6.103966	0	5.783245	13.792002	9.318284	9.359585	0	0	0	0	0	6.606882	48.890803	19.575247	0	0	18.311899	6.606882	0	0	0	0	0	7.822697	66.884264	18.67787	0	0	0	0	0	181.82	44.494028	14.154123	0	0	0	0	0	0	4.523747	30.212933	14.015639	0	37.315569	35.294534	0	-3.798717	0	-6.713939	-1.087893	-4.886304	0.666667	17	6	10	0	0	0	0	0	0	7	6	11	7	0	0	0	0	-3.1679	48.6593	1	3	3	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	1	1	0	0	0	0	0	0	C(C(C(C(C(=O)C(=O)O)O)O)O)OP(=O)(O)O
441	12.365684	12.365684	0.00511	-0.00511	0.670234	288.431	260.207	288.20893	116	0.138555	-0.299706	0.299706	0.138555	0.904762	1.714286	2.52381	16.141009	9.450895	2.595665	-2.588261	2.646077	-2.531433	5.867779	-0.143683	2.756936	1.651697	495.794822	14.828063	13.489859	13.489859	9.949161	8.999949	8.999949	8.817726	8.817726	8.190832	8.190832	6.816369	6.816369	-0.66	85,969.521814	13.965683	4.425384	1.768639	127.607929	0	11.56649	0	0	0	0	9.589074	0	0	0	13.847474	67.611544	24.677455	0	9.589074	11.56649	0	34.501605	71.634869	0	0	0	0	0	0	0	11.56649	9.589074	34.501605	71.634869	0	0	0	34.14	0	9.589074	5.41499	28.817292	50.360742	19.262465	0	0	13.847474	0	0	0	24.217822	0	0.373655	3.822459	0	9.528123	4.724607	0	0.894737	21	0	2	4	0	4	0	0	0	2	0	2	0	4	0	4	4	4.1673	81.741	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	0	0	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C
442	12.053441	12.053441	0.06706	-0.209753	0.820494	239.746	221.602	239.107692	88	0.179008	-0.302645	0.302645	0.179008	1.375	2	2.5	35.495691	10.014413	2.200085	-2.248008	2.130846	-2.455588	6.305475	0.093551	2.135988	2.784739	381.764138	12.344935	10.172964	10.928893	7.293512	5.369174	5.747139	4.990624	5.427059	2.151937	2.387035	1.606813	1.797101	-0.86	2,302.595332	13.20605	4.980637	3.950731	102.000648	5.316789	0	5.783245	0	0	0	4.794537	0	0	0	23.733674	39.827683	16.12501	6.041841	4.794537	17.384185	5.316789	0	39.275715	0	34.851553	0	5.316789	0	0	11.60094	17.364011	0	0	38.052937	24.265468	5.022633	0	29.1	0	4.794537	17.364011	10.586085	0	0	24.265468	27.694949	5.316789	11.60094	0	5.854074	12.053441	3.835666	0.574026	0.06706	6.831265	0	7.978912	0	0.461538	16	1	2	0	0	0	1	0	1	2	1	3	3	0	0	0	1	3.2993	68.1332	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	1	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
443	10.155664	10.155664	0.014909	-0.543588	0.852289	241.762	221.602	241.123342	90	0.094044	-0.386792	0.386792	0.094044	1.3125	1.9375	2.4375	35.495691	9.999376	2.207573	-2.290633	2.210357	-2.444745	6.301535	0.121188	2.135988	2.739393	346.030985	12.344935	10.28928	11.045209	7.293512	5.506582	5.884547	5.182856	5.619291	2.324485	2.559583	1.741184	1.939912	-0.57	2,302.595332	13.494809	5.173206	4.12439	102.63336	10.423316	0	0	0	0	0	0	0	0	0	23.733674	45.391134	16.603399	6.103966	5.106527	11.60094	5.316789	0	45.379681	0	34.851553	0	5.316789	0	0	11.60094	16.687293	0	0	39.362367	24.265468	5.022633	0	32.26	6.103966	5.106527	11.580766	5.022633	5.563451	0	12.132734	19.056471	26.088	11.60094	0	5.895185	0	14.1517	0.829304	0	7.326728	-0.543588	8.201782	0	0.538462	16	2	2	0	0	0	1	0	1	2	2	3	3	0	0	0	1	3.15	68.7625	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	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C(C1=CC(=CC=C1)Cl)O)NC(C)(C)C
444	12.087738	12.087738	0.027613	-0.47852	0.793948	255.745	237.601	255.102606	94	0.17901	-0.394479	0.394479	0.17901	1.529412	2.176471	2.705882	35.495691	10.005631	2.231536	-2.270733	2.13203	-2.498845	6.305479	0.091146	2.271947	2.768863	404.160865	13.052042	10.327284	11.083213	7.854172	5.538955	5.91692	4.782621	5.219057	2.504947	2.740044	1.589044	1.779331	-0.9	4,378.041231	14.162112	5.62589	4.113127	106.794882	10.423316	0	5.783245	0	0	0	4.794537	0	0	0	23.733674	32.903946	16.12501	12.648723	9.901065	17.384185	5.316789	0	32.351978	6.606882	34.851553	0	5.316789	0	0	11.60094	29.07742	0	0	31.1292	24.265468	5.022633	0	49.33	5.538925	4.794537	18.431968	10.586085	0	0	31.189205	13.847474	5.316789	16.707467	0	5.841358	12.087738	12.771258	0.096702	-0.03331	6.495859	0	5.434839	0	0.461538	17	2	3	0	0	0	1	0	1	3	2	4	5	0	0	0	1	2.2717	69.545	0	1	1	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	1	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)CO
445	10.294506	10.294506	0.215278	-0.956019	0.67578	156.568	151.528	155.997807	52	0.335232	-0.477639	0.477639	0.335232	1.5	2.2	2.6	35.495691	10.212182	1.996869	-1.915914	2.093074	-1.93781	6.304227	0.069666	1.875714	3.069899	257.537949	7.560478	5.042827	5.798756	4.698377	2.68808	3.066045	1.8155	2.251936	1.071568	1.306665	0.62151	0.811798	-1.02	178.192787	7.091359	2.708944	1.481523	63.055367	5.106527	0	0	0	0	5.969305	0	4.794537	0	0	17.667307	18.199101	5.022633	5.563451	9.901065	17.570245	0	0	0	0	34.851553	0	0	0	0	11.60094	11.075833	0	0	10.357989	24.265468	5.022633	0	37.3	5.969305	4.794537	5.563451	5.022633	0	12.132734	12.132734	0	0	16.707467	0	5.525586	10.294506	8.894969	0.215278	-0.956019	6.13679	0	0	0	0	10	1	2	0	0	0	1	0	1	1	1	3	1	0	0	0	1	2.0382	38.4113	0	0	0	0	1	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC(=CC(=C1)Cl)C(=O)O
446	11.268256	11.268256	0.346065	-1.082983	0.791841	213.62	205.556	213.019271	74	0.322481	-0.47993	0.47993	0.322481	1.428571	2.142857	2.714286	35.495691	10.18882	2.060153	-2.013606	2.095578	-2.286139	6.304907	-0.135327	2.138334	2.65073	364.829629	10.552042	7.158183	7.914111	6.592224	3.849311	4.227276	2.586763	3.023199	1.486977	1.722075	0.887672	1.07796	-1.55	1,242.37231	10.530321	4.620684	3.064708	85.496636	10.423316	6.544756	0	0	5.90718	5.969305	9.589074	0	0	0	17.667307	18.199101	10.586085	0	14.695602	23.477425	5.316789	0	0	6.544756	34.851553	0	5.316789	0	0	11.60094	23.527769	4.794537	0	10.357989	24.265468	5.022633	0	66.4	18.421241	9.589074	0	10.586085	0	6.066367	18.199101	0	5.316789	16.707467	0	5.655306	21.429477	10.989502	0.346065	-1.53215	6.287052	0	-0.397474	0	0.111111	14	2	4	0	0	0	1	0	1	2	2	5	3	0	0	0	1	1.1544	51.421	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	1	0	0	0	0	0	0	0	0	1	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	C1=CC(=CC(=C1)Cl)C(=O)NCC(=O)O
447	10.048116	10.048116	0.096528	-1.277199	0.506343	148.158	136.062	148.073559	60	0.305758	-0.481151	0.481151	0.305758	1.6	2.1	2.4	16.369884	9.990493	2.223036	-2.182868	2.122303	-2.282918	5.674781	-0.141851	1.59058	3.736794	118.916224	8.198671	5.871209	5.871209	4.477162	3.028226	3.028226	2.541063	2.541063	1.182443	1.182443	0.655037	0.655037	-0.61	84.300736	9.39	3.531859	4.286692	59.108185	15.319582	0	0	0	0	5.969305	4.794537	0	0	0	0	13.344559	6.606882	12.021872	20.114119	5.969305	0	0	25.366431	6.606882	0	0	0	0	0	0	33.49682	4.794537	0	19.76538	0	0	0	77.76	11.570356	4.794537	19.448525	0	0	6.923737	0	0	0	15.319582	0	0	10.048116	25.739962	-1.277199	-1.056991	0	-0.229306	1.192083	0	0.833333	10	3	4	0	0	0	0	0	0	3	3	4	4	0	0	0	0	-0.4055	34.5794	1	2	1	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(CCO)(CC(=O)O)O
448	10.372487	10.372487	0.088273	-0.088273	0.75717	272.388	248.196	272.17763	108	0.115371	-0.507956	0.507956	0.115371	1.15	2	2.85	16.269137	9.552114	2.537842	-2.496627	2.603739	-2.434212	5.396716	-0.022575	2.741257	1.7112	538.219802	13.905413	12.17852	12.17852	9.593172	8.092632	8.092632	7.436274	7.436274	6.660104	6.660104	5.541204	5.541204	-1.02	62,569.188964	12.700482	4.236678	1.604792	120.381683	10.213055	5.749512	0	0	0	0	0	0	0	0	12.990104	84.953275	0	6.103966	10.213055	0	0	17.250803	57.470539	0	29.326004	5.749512	0	0	5.749512	0	16.317021	6.420822	17.250803	56.072654	18.199101	0	0	40.46	0	10.213055	11.518957	17.585324	25.180371	30.389368	0	12.132734	12.990104	0	0	0	0	20.049673	2.991817	2.488896	5.955254	6.78034	2.317353	0	0.666667	20	2	2	3	0	3	1	0	1	2	2	2	0	2	0	2	4	3.6092	78.7306	0	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	1	1	5	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
449	12.269044	12.269044	0.005626	-5.502308	0.134261	589.344	564.144	589.082238	214	0.483058	-0.387606	0.483058	0.387606	1.052632	1.736842	2.421053	31.270371	10.0024	2.486589	-2.384776	2.611628	-2.565729	7.607626	-0.270922	3.345601	1.394675	1,321.887391	28.153972	19.190509	20.979364	17.598662	10.734381	13.725271	8.423838	11.420276	5.729951	8.330411	3.815172	5.973106	-1.87	149,044,923.091536	29.120885	10.601029	5.834302	210.921841	55.510832	42.270976	18.034629	5.948339	0	21.204661	18.409131	14.114075	9.29461	0	0	6.923737	0	19.038168	67.281408	32.757611	19.519035	0	62.16943	12.340549	16.681124	0	11.292934	5.948339	0	15.645394	110.463169	31.961948	0	13.151638	11.121857	0	11.163878	311.49	83.057236	49.244094	17.112217	0	10.89442	6.923737	0	0	28.310061	15.207393	49.316347	0	41.534787	50.024556	4.587408	-0.266223	0	-13.786053	0.295475	-10.92852	0.6875	38	10	20	0	2	2	0	2	2	17	9	22	8	0	2	2	4	-3.6009	118.6127	0	5	5	1	0	4	1	0	0	0	0	0	0	0	3	1	1	0	0	0	1	0	0	0	0	0	1	0	0	1	0	2	0	0	1	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O)O
450	10.76037	10.76037	1.083056	-1.834815	0.261086	178.14	168.06	178.047738	70	0.19463	-0.38747	0.38747	0.19463	0.75	1.083333	1.416667	16.404836	9.862387	2.467232	-2.337787	2.170217	-2.610404	5.88815	-0.185126	2.081572	2.832973	174.477332	9.464102	6.031068	6.031068	5.464102	3.405802	3.405802	2.763821	2.763821	1.929821	1.929821	1.087117	1.087117	-0.53	416.314365	9.557184	3.076528	1.233362	67.690821	25.532637	30.519832	5.783245	0	0	0	4.794537	0	0	0	0	0	0	0	30.327174	5.783245	0	0	30.519832	0	0	0	0	0	0	0	61.835714	4.794537	0	0	0	0	0	118.22	36.303077	4.794537	0	0	0	0	0	0	0	25.532637	0	0	10.76037	44.506667	0	-1.083056	0	-8.850648	0	0	0.833333	12	5	6	1	0	1	0	0	0	6	5	6	0	1	0	1	1	-3.6264	35.041	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	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	C1(C(C(C(=O)C(C1O)O)O)O)O
451	8.95662	8.95662	0.725818	-1.669306	0.261263	182.172	168.06	182.079038	74	0.110579	-0.393579	0.393579	0.110579	0.666667	0.916667	1.083333	16.394755	10.042294	2.287073	-2.236796	2.034704	-2.464982	4.792562	-0.122994	2.1228	3.985164	104.605938	9.723615	6.406896	6.406896	5.540111	3.481748	3.481748	2.481029	2.481029	1.512478	1.512478	0.671209	0.671209	-0.24	358.75323	11.76	5.413461	3.015405	69.329364	30.639164	24.415866	0	0	0	0	0	0	0	0	0	0	0	13.213764	30.639164	0	0	0	24.415866	13.213764	0	0	0	0	0	0	68.268794	0	0	0	0	0	0	121.38	37.629629	0	0	0	0	0	0	0	0	30.639164	0	0	0	52.176914	0	0	0	-6.391944	-1.451636	0	1	12	6	6	0	0	0	0	0	0	6	6	6	5	0	0	0	0	-3.5854	38.1988	0	6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(C(C(CO)O)O)O)O)O
452	9.83755	9.83755	0.753685	0.753685	0.39661	128.215	112.087	128.120115	54	0.11949	-0.303403	0.303403	0.11949	1.111111	1.777778	2.333333	16.128721	10.130129	1.854171	-1.929877	2.023572	-1.775683	5.484131	-0.107467	1.885235	2.663884	59.587975	6.949747	6.228239	6.228239	4.414214	3.851057	3.851057	2.369555	2.369555	1.425529	1.425529	0.831224	0.831224	-0.33	103.687916	8.67	7.67	7.67	57.455368	4.794537	6.286161	0	0	0	0	0	0	0	0	32.607024	6.420822	6.420822	0	4.794537	6.286161	0	0	45.448667	0	0	0	0	0	0	0	6.286161	4.794537	0	45.448667	0	0	0	17.07	0	4.794537	0	0	19.127804	25.683286	0	0	6.923737	0	0	0	9.83755	0	0	0	0	7.96828	2.19417	0	0.875	9	0	1	0	0	0	0	0	0	1	0	1	6	0	0	0	0	2.5458	39.44	0	0	0	0	0	0	0	0	0	0	1	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	0	0	0	0	0	0	4	0	CCCCCCCC=O
453	11.584118	11.584118	0.031716	-1.132109	0.411101	239.235	226.131	239.101839	92	0.254606	-0.385178	0.385178	0.254606	1.588235	2.294118	2.941176	16.279657	10.063992	2.36438	-2.298413	2.106955	-2.594583	6.421237	-0.121614	2.269984	2.247199	428.347263	12.576986	9.174645	9.174645	7.986071	5.152549	5.152549	3.890184	3.890184	2.534576	2.534576	1.68941	1.68941	-1.8	6,417.244855	11.678586	4.224793	2.171195	96.994664	10.840195	12.269742	12.001395	5.783245	5.90718	0	25.215056	4.992405	0	0	0	6.923737	6.544756	5.711685	14.695602	23.361664	10.633577	15.718477	25.23532	6.544756	0	0	16.367245	0	0	0	53.324531	9.589074	0	6.923737	9.984809	0	0	129.17	30.002008	14.695602	18.215996	0	0	6.923737	0	0	20.618387	5.733667	0	0	31.088626	14.382651	5.542899	-0.873962	-0.811343	-1.679054	1.51685	0	0.555556	17	5	8	0	2	2	0	0	0	7	4	8	2	0	0	0	2	-2.8803	59.4666	0	1	1	0	0	0	0	0	0	0	2	2	0	2	2	2	1	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	1	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	CC(C(=O)C1=NC2C(NC1)N=C(NC2=O)N)O
454	9.941759	9.941759	1.178333	-1.741852	0.3398	132.075	128.043	132.017107	50	0.394385	-0.47408	0.47408	0.394385	1.333333	1.777778	1.888889	16.378955	10.611948	2.110053	-1.904254	1.627864	-2.387309	6.338647	-0.149141	1.634374	3.788428	163.195683	7.439158	4.249309	4.249309	4.036581	1.874654	1.874654	1.123527	1.123527	0.430974	0.430974	0.165362	0.165362	-1.59	60.471844	7.41	2.652532	3.034025	49.637688	10.840195	0	0	0	0	17.9076	10.111326	9.589074	0	0	0	0	0	0	19.490139	17.9076	5.316789	5.733667	0	0	0	0	11.050456	4.794537	0	0	23.014127	9.589074	0	0	0	0	0	109.49	17.9076	14.383612	0	0	0	5.316789	0	0	5.733667	5.106527	0	0	29.297824	9.153657	4.396944	-3.170093	-1.178333	0	0	0	0	9	4	6	0	0	0	0	0	0	3	3	6	0	0	0	0	0	-1.7341	25.3619	1	0	0	0	0	0	0	0	1	1	3	2	0	0	0	1	1	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	1	C(=O)(C(=O)O)NC(=O)N
455	10.562037	10.562037	0.392407	-0.392407	0.526349	137.162	128.09	137.070939	52	0.25426	-0.365403	0.365403	0.25426	1.7	2.4	2.8	16.146307	10.262854	2.015234	-1.894267	1.894858	-2.284831	5.915313	-0.671181	1.875714	3.069899	257.537949	7.560478	5.742213	5.742213	4.698377	2.950428	2.950428	2.122349	2.122349	1.224225	1.224225	0.733664	0.733664	-1.38	178.192787	6.736009	2.473197	1.31284	59.09232	5.733667	12.611123	12.393687	0	5.90718	0	4.794537	4.5671	0	0	0	6.066367	6.066367	0	9.361637	5.90718	0	12.781339	0	0	30.089873	0	10.300767	0	0	0	5.90718	7.047672	0	10.357989	24.526421	0	0	46.97	5.90718	4.794537	0	5.563451	0	0	22.896677	13.244516	0	5.733667	1.77787	0	10.562037	0	5.562778	-0.392407	3.460741	3.522593	0	1.839722	0.142857	10	2	3	0	0	0	0	1	1	1	1	3	1	0	0	0	1	-0.39	36.1359	0	0	0	0	0	1	0	0	0	0	1	1	0	0	1	0	1	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	1	1	0	0	0	0	C[N+]1=CC=CC(=C1)C(=O)N
456	10.1899	10.1899	0.303981	-0.897731	0.559015	164.25	150.138	164.073976	60	0.320158	-0.480084	0.480084	0.320158	1.7	2.2	2.5	32.215624	10.242311	2.136993	-2.021091	1.930255	-2.314217	7.949984	-0.13805	1.820357	3.395217	116.315444	8.146264	6.332624	7.149121	4.536581	3.063159	5.273503	2.423129	4.802574	1.154301	2.2065	0.486144	1.211483	-0.22	111.041752	9.78	4.573158	4.639273	63.950762	10.840195	11.794694	0	0	0	5.969305	4.794537	0	0	0	0	10.894981	6.420822	12.511538	9.901065	16.864286	0	5.733667	12.462662	18.264392	0	0	5.733667	0	0	0	35.382065	15.689518	0	6.420822	0	0	0	63.32	12.011146	4.794537	0	17.315802	5.752854	0	0	0	12.511538	10.840195	0	0	10.1899	8.372972	5.269676	0.012454	-0.671389	4.744628	0	0.303981	0.833333	10	3	3	0	0	0	0	0	0	2	2	4	4	0	0	0	0	-0.3337	44.3082	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C[S+](C)CCC(C(=O)O)N
457	11.903432	11.903432	0.069245	-4.651072	0.245456	395.359	381.247	395.012312	132	0.469181	-0.369249	0.469181	0.369249	1.333333	2.041667	2.708333	32.119797	10.080283	2.400914	-2.409957	2.400848	-2.521151	7.882842	-0.015334	2.469559	1.882284	809.41872	17.6459	11.832783	14.516064	11.153686	6.558737	8.983461	5.045692	7.248656	3.395078	5.104852	2.362725	3.310724	-1.21	173,879.19429	17.607826	6.259313	3.420459	145.635526	35.874909	23.651056	6.227901	5.948339	5.559267	7.822697	9.318284	4.565048	4.983979	25.257578	0	0	9.810273	6.606882	23.612482	50.533864	9.967957	0	18.373708	22.974127	20.164077	0	21.926512	17.453588	0	33.080275	44.735371	13.825658	0	0	14.60481	0	0	171.82	38.362554	9.359585	17.453588	9.810273	0	0	0	0	50.38286	20.257354	21.011792	8.629103	36.5719	5.872442	5.122642	0.215157	-0.549847	-1.555384	-0.416734	-4.651072	0.4	24	7	11	0	2	2	0	1	1	10	8	14	3	0	0	0	3	-0.5365	91.9586	0	0	0	1	0	2	1	0	0	0	0	0	0	0	1	3	1	0	0	0	1	2	0	0	0	0	3	0	0	2	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)S)S)OP(=O)(O)O
458	8.985509	8.985509	0.180556	0.180556	0.612773	124.139	116.075	124.052429	48	0.159974	-0.504255	0.504255	0.159974	1.333333	2	2.444444	16.473959	10.308953	1.935714	-1.987298	2.224674	-1.80311	5.370721	0.373271	1.893493	3.006524	195.862569	6.690234	5.164863	5.164863	4.342535	2.66333	2.66333	1.671849	1.671849	1.08517	1.08517	0.629777	0.629777	-1.18	130.651025	5.947877	2.395562	1.134079	53.704124	9.84339	0	11.499024	0	0	0	0	0	0	0	12.132734	12.132734	0	7.109798	9.84339	0	0	0	0	7.109798	24.265468	11.499024	4.736863	0	11.499024	0	12.216325	0	0	0	24.265468	0	0	29.46	0	0	5.749512	5.749512	0	7.109798	24.265468	0	0	9.84339	4.794954	0	0	8.985509	0	0.69213	6.83787	0	0	1.52287	0.142857	9	1	2	0	0	0	1	0	1	2	1	2	1	0	0	0	1	1.4008	34.6588	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	1	2	1	1	0	0	0	0	0	0	0	0	COC1=CC=CC=C1O
459	11.979644	11.979644	0.236246	-1.17388	0.185193	399.616	354.256	399.334859	166	0.305785	-0.550018	0.550018	0.305785	0.785714	1.214286	1.607143	16.54515	10.044273	2.21693	-2.288043	2.13447	-2.447018	5.704187	-0.872906	2.564521	3.629407	403.896729	21.252866	18.971266	18.971266	13.242201	11.440778	11.440778	9.15354	9.15354	4.928262	4.928262	3.472204	3.472204	-1.1	599,587.564173	26.9	16.818277	19.655794	172.968606	19.120958	6.544756	6.103966	0	0	5.969305	4.794537	0	0	0	83.973597	6.420822	18.810949	21.143016	23.915496	11.938611	0	0	109.340028	27.687772	0	0	5.106527	0	0	0	50.21338	14.325937	0	103.236062	0	0	0	66.43	12.073272	14.695602	12.390127	17.448609	19.262465	64.208216	0	21.143016	6.923737	4.736863	5.914624	0	22.832901	10.853256	0	-1.462979	0	15.964023	2.723826	5.841016	0.913043	28	0	5	0	0	0	0	0	0	4	0	5	19	0	0	0	0	4.2257	112.7154	1	0	0	0	0	0	0	0	1	1	2	2	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	11	0	CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
460	12.000052	12.000052	0.125135	-0.92388	0.175076	400.624	354.256	400.342135	166	0.306858	-0.481125	0.481125	0.306858	0.785714	1.214286	1.607143	16.54515	10.044273	2.240165	-2.279038	2.135285	-2.433739	5.710303	-0.87288	2.564521	3.629407	403.896729	21.252866	19.010231	19.010231	13.242201	11.46026	11.46026	9.17527	9.17527	4.936216	4.936216	3.481076	3.481076	-1.1	599,587.564173	26.9	16.818277	19.655794	172.968606	14.326421	6.544756	6.103966	0	0	11.938611	9.589074	0	0	0	83.973597	6.420822	6.420822	27.563838	23.915496	11.938611	0	0	109.340028	27.687772	0	0	0	0	0	0	55.319908	14.325937	0	103.236062	0	0	0	63.6	12.073272	9.589074	12.390127	17.448609	12.841643	70.629038	0	21.143016	6.923737	9.84339	5.982402	0	22.96442	8.994304	0	-1.185201	0	16.242408	2.766093	5.902241	0.913043	28	1	5	0	0	0	0	0	0	3	1	5	19	0	0	0	0	5.5604	115.3442	1	0	0	0	0	0	0	0	1	1	2	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	11	0	CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
461	11.29795	11.29795	0.08577	-1.18669	0.192905	274.277	256.133	274.12772	108	0.325696	-0.48122	0.48122	0.325696	1.157895	1.789474	2.263158	16.370455	10.124872	2.190191	-2.13051	1.998686	-2.405247	5.849581	-0.142025	2.293162	4.114811	364.931513	14.836499	10.33397	10.33397	8.824275	5.619476	5.619476	3.800891	3.800891	2.144532	2.144532	1.247911	1.247911	-2.32	8,248.503926	16.68	8.724649	9.387582	109.22173	26.997178	6.041841	5.959555	5.90718	0	11.938611	14.581479	4.794537	0	0	0	12.841643	12.965578	6.420822	24.596666	23.805345	5.316789	16.45974	31.725127	6.544756	0	0	16.784124	0	0	0	46.604997	14.383612	0	25.683286	4.992405	0	0	168.1	23.887631	14.383612	31.766776	6.420822	0	0	0	0	10.309193	21.68039	0	0	36.12969	19.535253	10.207627	-3.002623	-1.073617	-0.057352	0.261022	0	0.6	19	7	9	0	0	0	0	0	0	4	5	9	9	0	0	0	0	-1.5258	66.3471	2	0	0	0	0	0	0	0	2	2	3	1	0	1	1	1	2	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	C(CC(C(=O)O)NC(=O)CCC(=O)O)CN=C(N)N
462	11.174676	11.174676	0.353445	-1.051592	0.709629	179.175	170.103	179.058243	68	0.322481	-0.47993	0.47993	0.322481	1.230769	1.846154	2.384615	16.366687	10.192015	2.043375	-2.001246	1.96375	-2.285605	5.951458	-0.135327	2.153613	2.544573	307.89567	9.681798	6.857568	6.857568	6.198377	3.749645	3.749645	2.442441	2.442441	1.436149	1.436149	0.847481	0.847481	-1.84	895.903098	9.249606	4.251656	2.943579	75.19337	10.423316	6.544756	0	0	5.90718	5.969305	9.589074	0	0	0	18.199101	12.132734	5.563451	0	14.695602	11.876485	5.316789	0	0	6.544756	35.895287	0	5.316789	0	0	0	23.527769	4.794537	0	10.357989	30.331835	0	0	66.4	5.969305	9.589074	12.451936	5.563451	0	0	30.331835	0	5.316789	5.106527	0	0	21.295023	10.554454	0.461806	-1.423814	8.465976	0	-0.353445	0	0.111111	13	2	4	0	0	0	1	0	1	2	2	4	3	0	0	0	1	0.501	46.411	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C=C1)C(=O)NCC(=O)O
463	10.498259	10.498259	0.402029	-4.727138	0.470853	260.204	247.1	260.01196	90	0.471522	-0.387459	0.471522	0.387459	1.4	2	2.466667	32.166366	10.152201	2.451275	-2.147871	2.40785	-2.334259	7.981538	-0.115968	2.32113	2.58669	255.864965	11.637828	7.885569	9.596493	6.848354	4.093825	7.017968	3.075438	5.178094	1.890733	3.035009	1.238861	2.288208	0.34	1,610.864182	13.405189	5.11322	3.685856	90.634877	24.736741	12.207933	6.290027	0	0	7.822697	4.523747	4.565048	11.761885	0	0	6.255769	5.752854	6.103966	33.825536	19.584582	0	0	24.601926	12.008623	0	0	0	0	0	19.584582	56.610427	13.825658	0	0	0	0	0	116.45	32.424623	14.778103	0	5.752854	0	11.761885	6.255769	0	4.523747	14.523686	19.648431	1.378973	17.018388	18.799774	0	0.402029	0	-3.048234	0	-4.727138	1	15	4	7	0	1	1	0	0	0	6	4	9	4	0	1	1	1	-1.0946	52.1857	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	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	CSCC1C(C(C(O1)OP(=O)(O)O)O)O
464	10.502697	10.502697	0.702415	-4.914179	0.288909	260.135	247.031	260.029719	96	0.471522	-0.393567	0.471522	0.393567	1.125	1.6875	2.125	31.204463	9.995068	2.456304	-2.387597	2.399918	-2.584338	7.458496	-0.280272	2.170172	2.747846	275.172776	12.508072	7.949098	8.843525	7.259037	4.304661	5.834958	3.293263	4.485235	2.089655	2.572065	1.289775	1.734844	-0.09	2,224.426041	13.972854	5.046296	3.201491	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	30.705892	6.606882	0	0	0	0	0	7.822697	67.525707	13.825658	0	0	0	0	0	156.91	45.135471	19.88463	0	0	0	0	0	0	9.26061	14.893351	19.238739	0	16.97989	36.624048	0	0	0	-8.253862	-0.702415	-4.914179	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	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
465	12.203643	12.203643	0.062566	-5.167808	0.067108	722.925	654.381	722.444028	280	0.480619	-0.302318	0.480619	0.302318	0.591837	0.959184	1.346939	31.270253	9.953059	2.591323	-2.138003	2.649901	-2.042462	7.602437	0.165634	3.499338	2.803589	1,350.011283	37.252502	32.257602	34.046456	22.736526	18.045347	21.071089	14.98457	17.814231	9.476533	11.628249	6.227877	7.840719	-1.56	9,541,455,464.471151	45.461079	22.391453	21.416758	298.847954	14.680235	0	0	0	0	15.645394	4.523747	9.130097	4.310631	0	88.46761	156.614297	0	6.606882	32.64471	15.645394	0	17.250803	146.287231	6.606882	81.543872	0	0	0	0	15.645394	21.287117	17.964475	17.250803	146.287231	81.543872	0	0	113.29	15.645394	14.023508	23.857685	0	77.049859	39.011732	0	0	116.080144	14.31057	32.503729	0	27.923873	0	9.428708	0.069086	0	28.319233	21.510577	-10.060761	0.65	49	3	7	1	0	1	0	0	0	4	3	9	24	1	0	1	1	12.8101	207.0444	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	CC(=CCCC(=CCCC(=CCCC(=CC1C(C1(C)CCC=C(C)CCC=C(C)CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)C)C)C)C
466	12.049909	12.049909	0.047199	-5.145059	0.108287	586.687	534.271	586.318827	224	0.480619	-0.302318	0.480619	0.302318	0.74359	1.205128	1.692308	31.270251	9.953625	2.591153	-2.137902	2.64959	-2.042447	7.602419	0.16564	3.307299	2.851169	1,039.52903	29.85516	25.274474	27.063328	17.948832	13.944394	16.970136	11.806266	14.635928	7.413584	9.5653	4.931274	6.544117	-1.04	92,028,101.422388	35.986344	16.414492	15.514255	236.577739	14.680235	0	0	0	0	15.645394	4.523747	9.130097	4.310631	0	65.16936	117.083536	0	6.606882	32.64471	15.645394	0	17.250803	106.756471	6.606882	58.245623	0	0	0	0	15.645394	21.287117	17.964475	17.250803	106.756471	58.245623	0	0	113.29	15.645394	14.023508	23.857685	0	51.366573	27.865523	0	0	90.08063	14.31057	32.105831	0	27.596115	0	6.504741	0.100654	0	19.148058	16.915677	-10.009964	0.666667	39	3	7	1	0	1	0	0	0	4	3	9	18	1	0	1	1	9.3571	161.0624	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	CC(=CCCC(=CCCC(=CC1C(C1(C)CCC=C(C)CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)C)C)C
467	10.10257	10.10257	0.026806	-1.087603	0.511406	161.157	150.069	161.068808	64	0.319968	-0.48123	0.48123	0.319968	1.363636	1.909091	2.272727	16.369837	10.123952	2.103606	-2.023971	1.979855	-2.293964	5.727718	-0.139874	1.860992	3.387645	156.661273	8.853371	5.986945	5.986945	5.036581	3.239272	3.239272	2.230698	2.230698	1.222968	1.222968	0.596676	0.596676	-1.1	182.377185	9.9	4.675103	5.349438	63.815364	15.946722	6.041841	0	0	0	11.938611	9.589074	0	0	0	0	12.841643	6.420822	0	19.802129	11.938611	0	5.733667	25.304306	0	0	0	5.733667	0	0	0	28.193506	9.589074	0	19.262465	0	0	0	100.62	17.980451	9.589074	12.841643	6.420822	0	0	0	0	0	15.946722	0	0	20.064976	16.45153	5.110228	-2.015762	-0.935787	0.491481	0	0	0.666667	11	4	5	0	0	0	0	0	0	3	3	5	5	0	0	0	0	-0.3468	37.098	2	0	0	0	0	0	0	0	2	2	2	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(CC(C(=O)O)N)CC(=O)O
468	9.908657	9.908657	0.326852	-0.990324	0.431517	118.136	108.056	118.074228	48	0.320018	-0.480086	0.480086	0.320018	1.75	2.25	2.375	16.367543	10.218549	2.074295	-2.000572	1.81826	-2.316571	5.724606	-0.138127	1.670925	3.318087	84.107496	6.568914	4.501726	4.501726	3.680739	2.366236	2.366236	1.522081	1.522081	0.794868	0.794868	0.303034	0.303034	-0.61	45.114987	7.39	3.3993	2.543994	47.469615	16.573862	6.041841	0	0	0	5.969305	4.794537	0	0	0	0	12.965578	0	0	9.901065	5.969305	0	11.467335	12.462662	6.544756	0	0	11.467335	0	0	0	23.66243	4.794537	0	6.420822	0	0	0	89.34	12.011146	4.794537	0	12.965578	0	0	0	0	0	16.573862	0	0	9.908657	8.132546	10.071343	-0.990324	-0.791667	0.342593	0.326852	0	0.75	8	5	4	0	0	0	0	0	0	3	3	4	3	0	0	0	0	-1.2529	29.2826	1	0	0	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(CN)C(C(=O)O)N
469	12.200745	12.200745	0.078366	-1.604735	0.500531	304.254	292.158	304.058303	114	0.202444	-0.507679	0.507679	0.202444	0.909091	1.636364	2.318182	16.508148	9.924548	2.388317	-2.298069	2.421798	-2.357538	6.051966	0.020969	2.44773	2.082393	768.726547	16.016143	11.094016	11.094016	10.379918	6.349995	6.349995	4.933723	4.933723	3.449854	3.449854	2.381594	2.381594	-2.93	86,490.523066	14.026132	4.814562	2.076963	123.823729	30.2695	22.811987	23.706956	5.783245	0	0	4.794537	0	0	0	6.066367	17.696186	12.132734	0	35.064037	5.783245	0	0	12.207933	0	41.458738	28.747559	4.736863	0	28.747559	0	37.419848	0	0	22.025407	30.331835	0	0	127.45	29.490201	30.327174	28.375438	0	18.199101	12.132734	0	0	0	4.736863	5.473609	0	12.200745	48.107171	0.03628	-2.41496	5.847538	-2.750384	0	0	0.133333	22	5	7	0	1	1	2	0	2	7	5	7	1	0	0	0	3	1.1863	73.2495	0	1	1	0	0	0	0	4	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	1	0	0	0	0	1	1	0	0	4	4	0	0	0	0	0	0	0	0	C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
470	11.416204	11.416204	0.173241	-1.613099	0.323938	207.185	198.113	207.053158	78	0.372148	-0.47549	0.47549	0.372148	1.2	1.8	2.333333	16.375692	10.04462	2.182469	-2.013496	2.123593	-2.173323	6.3711	-0.148207	2.175045	2.828945	425.185494	11.422285	7.765817	7.765817	7.019745	4.159111	4.159111	2.915532	2.915532	1.820848	1.820848	1.067606	1.067606	-2.17	1,927.089849	10.907942	4.364545	2.634591	85.509862	10.840195	0	5.783245	5.783245	0	5.969305	9.589074	4.794537	0	0	12.132734	12.132734	11.250838	6.420822	19.490139	23.223181	0	0	6.420822	5.733667	29.82892	0	5.733667	5.687386	0	0	22.642323	9.589074	0	16.77881	24.265468	0	0	97.46	23.956617	14.383612	11.250838	0	0	12.132734	12.132734	0	0	10.840195	0	0	32.410882	8.31408	5.903722	-3.331847	6.199644	-0.663148	0	0	0.1	15	3	5	0	0	0	1	0	1	4	2	5	4	0	0	0	1	0.4953	52.4447	1	0	0	1	0	0	0	0	1	1	3	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	2	2	0	1	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N
471	10.288843	10.288843	0.135417	-1.329583	0.585928	148.183	140.119	148.019415	52	0.371681	-0.475501	0.475501	0.371681	1.555556	2.111111	2.444444	32.166363	10.312767	2.082666	-1.892297	1.950033	-2.120194	7.981251	-0.148393	1.822759	3.394049	121.371515	7.276021	5.086172	5.902669	4.180739	2.432332	3.826179	1.471128	2.456727	0.771784	1.384157	0.301693	0.691212	-0.51	80.2014	8.49	4.376791	4.024045	57.439407	5.106527	0	0	5.783245	0	5.969305	4.794537	4.794537	11.761885	0	0	6.255769	12.173675	0	14.695602	23.514435	0	0	6.420822	12.008623	0	0	0	0	0	11.761885	28.8677	9.589074	0	6.420822	0	0	0	54.37	11.75255	9.589074	6.420822	5.752854	0	11.761885	0	6.255769	0	5.106527	0	1.463194	20.135189	8.049827	0	-1.445463	0	1.963919	0	0	0.6	9	1	3	0	0	0	0	0	0	3	1	4	4	0	0	0	0	0.3932	35.6418	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	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	CSCCC(=O)C(=O)O
472	11.715413	11.715413	0.156224	-4.375967	0.336588	390.293	371.141	390.105284	144	0.488583	-0.387419	0.488583	0.387419	1.346154	2.076923	2.769231	31.204723	10.128388	2.450625	-2.188253	2.443867	-2.333765	7.4686	-0.070845	3.083332	1.75106	831.501879	19.060113	13.906474	14.800901	12.193178	7.483546	8.978992	5.787579	7.146188	3.666865	4.675187	2.550518	3.345692	-1.7	641,194.303132	19.072456	7.134369	3.698799	147.066618	25.576997	30.15592	17.692941	0	0	7.822697	9.090847	19.516984	9.687691	0	0	0	14.095344	12.934202	33.556598	24.804438	24.582253	0	24.5398	26.435893	12.65464	0	5.733667	5.817863	0	7.822697	78.702844	18.450131	0	6.227901	12.65464	0	11.163878	178.31	38.969379	19.671515	5.817863	11.163878	5.063218	31.317084	0	0	19.576408	14.994278	28.076321	0	21.468995	21.447849	6.337517	0.156224	0	-2.300805	-0.486015	-1.561198	0.583333	26	5	13	0	1	1	0	2	2	12	4	14	6	0	1	1	3	-1.3621	86.2083	0	2	2	1	0	4	0	0	0	0	0	0	0	0	5	0	1	2	0	0	0	0	0	0	0	0	1	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CN(C)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
473	10.476868	10.476868	0.902824	-4.822058	0.349026	244.136	231.032	244.034804	90	0.471522	-0.387606	0.471522	0.387606	1.133333	1.666667	2.133333	31.204463	10.0024	2.442075	-2.380791	2.399639	-2.565444	7.458495	-0.271094	2.083815	2.7069	263.857509	11.800965	7.794778	8.689205	6.721033	4.157535	5.687832	3.277355	4.469328	2.049597	2.532007	1.235779	1.680848	-0.05	1,269.043552	13.01689	4.441691	3.20014	85.306	29.843268	18.311899	6.290027	0	0	7.822697	4.523747	4.565048	0	0	0	6.923737	0	6.103966	38.932064	7.822697	0	0	37.629629	0	0	0	0	0	0	7.822697	55.812298	13.825658	0	6.923737	0	0	0	136.68	38.528589	19.88463	0	0	0	6.923737	0	0	4.523747	14.523686	19.363049	0	16.959482	27.804683	0	0	0	-7.203769	1.370836	-4.822058	1	15	5	8	0	1	1	0	0	0	6	5	9	2	0	1	1	1	-2.0768	45.4845	0	3	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	CC1C(C(C(C(O1)OP(=O)(O)O)O)O)O
474	10.220616	10.220616	0.162292	-4.544514	0.460188	228.137	215.033	228.039889	84	0.469077	-0.481151	0.481151	0.469077	1.5	2	2.357143	31.204461	9.99042	2.251155	-2.20054	2.358635	-2.287435	7.458261	-0.141804	1.779249	3.879266	242.564575	11.405777	7.582133	8.47656	6.123609	3.765821	5.296118	3.141257	4.38061	1.432163	1.951087	0.798612	1.127734	-0.46	437.695154	13.54	4.85836	8.152522	80.565575	19.999878	0	0	0	0	13.792002	9.318284	4.565048	0	0	0	6.923737	6.420822	18.628754	33.883211	13.792002	0	0	25.366431	6.606882	0	0	0	0	0	7.822697	38.177116	13.883333	0	19.76538	0	0	0	124.29	32.420757	14.466113	6.420822	0	0	6.923737	0	0	4.523747	14.893351	14.274058	0	26.795225	17.721845	-1.526782	-1.188723	0	-0.664753	0.855867	-4.544514	0.833333	14	4	7	0	0	0	0	0	0	4	4	8	6	0	0	0	0	-0.2885	45.4897	1	1	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	1	1	0	0	0	0	0	0	CC(CCOP(=O)(O)O)(CC(=O)O)O
475	11.044829	11.044829	2.614232	-5.587348	0.14541	500.072	483.944	499.92871	168	0.469539	-0.387437	0.469539	0.387437	0.428571	0.571429	0.678571	31.209082	9.848847	2.58062	-2.452339	2.514522	-2.650744	7.467702	-0.208437	2.38973	3.466236	604.357855	22.292529	12.991078	16.568787	12.201907	6.5198	12.640987	5.223592	9.991482	3.030135	5.102377	2.27481	4.521939	0.36	223,927.280501	26.395261	8.845452	8.61511	154.153092	49.360348	36.623798	0	0	0	31.290788	18.094989	18.260193	0	0	0	0	0	0	85.715529	31.290788	0	0	36.623798	0	0	0	0	0	0	31.290788	85.984146	36.355182	0	0	0	0	0	307.5	67.914587	28.473248	0	0	0	0	0	0	18.094989	39.147293	60.374451	0	70.861064	20.187935	0	0	0	-15.851835	0	-22.349393	1	28	10	18	1	0	1	0	0	0	10	10	22	8	1	0	1	1	-3.3666	79.682	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	4	4	0	0	0	0	0	0	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
476	11.099441	11.099441	2.564301	-5.636114	0.14541	500.072	483.944	499.92871	168	0.469539	-0.387438	0.469539	0.387438	0.428571	0.642857	0.892857	31.209082	9.848847	2.581232	-2.45259	2.516498	-2.650771	7.467827	-0.20843	2.389588	3.497279	688.357855	22.292529	12.991078	16.568787	12.201907	6.5198	12.640987	5.223592	9.991482	3.030135	5.102377	2.275102	4.522231	0.36	223,854.205846	26.395261	8.845452	8.61511	154.153092	49.360348	36.623798	0	0	0	31.290788	18.094989	18.260193	0	0	0	0	0	0	85.715529	31.290788	0	0	36.623798	0	0	0	0	0	0	31.290788	85.984146	36.355182	0	0	0	0	0	307.5	67.914587	28.473248	0	0	0	0	0	0	18.094989	39.147293	60.467889	0	70.96765	20.059828	0	0	0	-15.851835	0	-22.421309	1	28	10	18	1	0	1	0	0	0	10	10	22	8	1	0	1	1	-3.3666	79.682	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	4	4	0	0	0	0	0	0	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
477	11.527967	11.527967	0.144634	-1.302775	0.364693	278.374	256.198	278.130028	106	0.249007	-0.395701	0.395701	0.249007	1.277778	1.888889	2.388889	32.116867	9.868755	2.321665	-2.265486	2.188332	-2.458344	7.797789	-0.136667	2.345729	3.936653	284.216778	14.181798	10.771022	11.665449	8.346571	5.790467	6.422922	4.663819	5.111032	2.481352	2.704959	1.12097	1.232773	-0.79	5,646.169217	17.21	8.336046	6.22616	112.554975	20.846632	6.103966	0	11.814359	0	0	9.589074	0	12.628789	0	13.847474	0	30.678179	6.606882	19.802129	24.443149	10.633577	5.41499	26.372262	25.449248	0	0	10.633577	0	0	12.628789	53.580629	9.589074	5.41499	20.268296	0	0	0	98.66	17.426137	14.695602	25.47964	12.29761	0	0	13.847474	0	23.262366	5.106527	0	3.946987	22.735471	23.739966	-0.904394	-0.210265	0	-1.158141	3.489264	0	0.818182	18	4	6	0	0	0	0	0	0	5	5	7	8	0	0	0	0	-1.0819	71.363	0	2	2	0	0	0	0	0	0	0	2	2	0	0	0	2	0	0	0	0	0	1	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O
478	11.409881	11.409881	0.136236	-0.674501	0.433898	302.238	292.158	302.042653	112	0.202268	-0.506891	0.506891	0.202268	0.772727	1.5	2.181818	16.371344	10.04408	2.241322	-2.135232	2.484609	-1.991892	5.817913	0.380205	2.44773	2.357752	910.606797	16.016143	10.939316	10.939316	10.379918	6.123141	6.123141	4.647429	4.647429	3.180676	3.180676	2.139241	2.139241	-3.35	86,490.523066	13.624737	4.589938	1.956867	122.462124	29.949788	17.073211	28.437573	5.749512	0	0	4.794537	0	0	0	0	18.199101	17.696186	0	29.949788	0	0	0	0	0	40.555163	51.394957	5.42879	0	28.747559	0	25.532637	0	0	0	39.543523	0	22.647398	131.36	28.426838	30.327174	28.39691	0	18.199101	12.132734	0	0	0	4.417151	5.353239	0	11.409881	48.522524	-0.594458	-3.055536	5.531018	0	0	0	0	22	5	7	1	1	2	1	0	1	7	5	7	1	0	0	0	3	1.9396	75.36	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	0	0	0	C1=CC(=C(C=C1C2=C(C(=C3C(=CC(=O)C=C3O2)O)O)O)O)O
479	10.980454	10.980454	0.884071	-4.845631	0.257501	260.135	247.031	260.029719	96	0.469508	-0.393579	0.469508	0.393579	1.25	1.75	2.125	31.204461	10.055705	2.306004	-2.197852	2.3495	-2.445076	7.458635	-0.142103	2.209757	4.233369	273.172776	12.930721	8.001504	8.895932	7.186558	4.065916	5.596212	2.915678	4.155031	1.609645	2.075094	0.741968	1.037383	-0.38	1,712.561588	15.62	6.378584	5.63505	90.154042	30.212933	24.918781	5.783245	0	0	7.822697	9.318284	4.565048	0	0	0	0	0	6.606882	44.096265	13.605942	0	0	18.311899	13.213764	0	0	0	0	0	7.822697	67.521841	13.883333	0	0	0	0	0	164.75	45.131605	9.359585	0	0	0	0	0	0	4.523747	30.212933	13.982359	0	27.471301	35.410668	0	-1.233032	0	-5.80502	-2.008423	-4.845631	0.833333	16	6	9	0	0	0	0	0	0	7	6	10	7	0	0	0	0	-3.2602	48.1093	0	4	4	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	1	1	0	0	0	0	0	0	C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O
480	11.308903	11.308903	2.853538	-5.861742	0.112979	580.051	562.915	579.895041	192	0.469539	-0.387437	0.469539	0.387437	0.375	0.53125	0.71875	31.210626	9.848639	2.603011	-2.465504	2.543965	-2.655514	7.471091	-0.204993	2.450191	3.767847	824.356304	25.499636	14.702002	19.174138	13.886359	7.262452	14.913936	5.793602	11.753464	3.263563	5.853864	2.533805	5.328489	0.51	1,069,528.077245	30.54076	10.243843	10.839139	175.610481	54.040643	36.623798	0	0	0	39.113486	22.618736	22.825241	0	0	0	0	0	0	99.484621	39.113486	0	0	36.623798	0	0	0	0	0	0	39.113486	90.664442	45.443977	0	0	0	0	0	354.03	75.737284	27.931769	0	0	0	0	0	0	22.618736	48.934116	76.62762	0	90.067946	10.253796	0	0	0	-17.354239	0	-29.067346	1	32	11	21	1	0	1	0	0	0	11	11	26	10	1	0	1	1	-3.2496	90.5923	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	5	5	0	0	0	0	0	0	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
481	10.759949	10.759949	0.907963	-5.189142	0.241886	340.114	326.002	339.996049	120	0.471823	-0.390636	0.471823	0.390636	1.1	1.65	2.05	31.205998	10.066073	2.57765	-2.290983	2.469961	-2.474623	7.461101	-0.236902	2.490655	2.854366	427.663484	15.767585	9.712428	11.501283	8.901413	5.012691	8.073285	3.929888	6.332969	2.406706	3.439006	1.598789	2.551256	0.06	11,628.870436	18.10985	6.048273	4.530921	111.557624	39.630092	24.918781	0	5.787111	0	15.645394	4.523747	13.653844	0	0	0	0	0	6.606882	57.807682	15.645394	0	0	24.09901	13.213764	0	0	0	0	0	15.645394	72.206003	22.914454	0	0	0	0	0	203.44	52.958168	19.343151	0	0	0	0	0	0	9.047494	29.417037	34.178998	0	34.322112	28.239166	0	-2.637529	0	-5.52586	-2.141349	-10.074429	1	20	7	12	0	1	1	0	0	0	8	7	14	6	0	1	1	1	-2.9858	57.8286	0	3	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	C(C1C(C(C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O
482	5.159722	5.159722	0.606481	0.606481	0.463226	83.094	78.054	83.048347	32	0.120066	-0.383953	0.383953	0.120066	1.833333	2.666667	2.833333	14.930595	10.813937	1.735433	-1.697034	1.844854	-1.791146	5.202538	1.315834	1.863826	3.049648	109.598731	4.405777	3.179264	3.179264	2.893847	1.632423	1.632423	1.006949	1.006949	0.519373	0.519373	0.26664	0.26664	-0.99	33.548875	3.209601	1.005839	0.336674	35.200102	10.717646	5.817863	0	0	0	0	0	4.983979	0	0	0	0	0	12.524164	0	5.817863	9.967957	0	0	5.733667	12.524164	0	5.733667	5.817863	0	0	9.967957	0	0	0	12.524164	0	0	54.7	0	0	0	5.817863	0	6.32732	6.196844	0	9.967957	5.733667	0	0	6.30787	0	5.159722	0.606481	0	3.092593	0	0	0	6	3	3	0	0	0	0	1	1	2	2	3	0	0	0	0	1	-0.0081	23.0001	0	0	0	1	0	2	1	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=C(NC=N1)N
483	9.932372	9.932372	0.060185	-4.506551	0.323948	183.229	170.125	183.056529	68	0.217347	-0.725517	0.725517	0.217347	1.363636	1.818182	2.090909	32.251812	10.538778	2.064725	-2.230747	1.914515	-2.374673	7.803507	-0.869928	1.553674	3.605724	203.012532	9.12132	6.902669	7.719165	4.707107	3.11321	4.446544	3.244154	4.296353	0.989778	1.44512	0.413191	0.691851	-0.17	100.988809	10.83	3.484918	9.83	67.12001	9.035781	13.151638	0	10.399001	0	0	4.183085	8.417797	0	0	0	0	0	21.143016	21.636663	10.399001	0	0	0	34.294654	0	0	0	0	0	0	51.748232	14.582086	0	0	0	0	0	66.43	10.399001	12.970547	6.606882	11.027787	0	0	0	21.143016	4.183085	0	34.368506	0	0	0	0	0	0	0	0.427384	1.120776	1	11	0	5	0	0	0	0	0	0	4	0	6	4	0	0	0	0	-0.8306	38.5486	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	C[N+](C)(C)CCOS(=O)(=O)[O-]
484	10.043484	10.043484	0.002315	-4.256551	0.472887	184.237	170.125	184.063805	68	0.397063	-0.328961	0.397063	0.328961	1.363636	1.818182	2.090909	32.251812	10.538778	2.097644	-2.222647	1.915716	-2.374516	7.804396	-0.869927	1.553674	3.605724	203.012532	9.12132	6.941634	7.75813	4.707107	3.129118	4.494266	3.263637	4.354801	0.99437	1.458897	0.416438	0.701592	-0.17	100.988809	10.83	3.484918	9.83	67.12001	4.483031	13.151638	0	0	0	10.399001	4.55275	4.183085	8.417797	0	0	0	0	21.143016	21.636663	10.399001	0	0	0	34.294654	0	0	0	0	0	0	51.748232	14.582086	0	0	0	0	0	63.6	10.399001	8.417797	6.606882	11.027787	0	0	0	21.143016	4.183085	4.55275	32.954782	0	0	0	0	0	0	0	0.529884	1.432001	1	11	1	5	0	0	0	0	0	0	3	1	6	4	0	0	0	0	-0.488	40.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	C[N+](C)(C)CCOS(=O)(=O)O
485	9.759907	9.759907	1.115741	-1.30787	0.491821	118.088	112.04	118.026609	46	0.317084	-0.480608	0.480608	0.317084	1.25	1.5	1.5	16.388474	10.187336	2.176342	-1.939805	1.912215	-2.18662	5.917196	-0.152966	1.640336	3.827496	103.206718	6.732051	4.288274	4.288274	3.553418	2.010162	2.010162	1.398163	1.398163	0.740852	0.740852	0.105628	0.105628	-1.06	39.368066	6.94	2.29932	1.59221	45.745589	10.213055	0	5.917906	0	0	11.938611	9.589074	0	0	0	0	6.923737	0	0	19.802129	11.938611	0	5.917906	6.923737	0	0	0	0	0	0	0	22.151665	9.589074	5.917906	6.923737	0	0	0	74.6	17.856517	9.589074	0	0	6.923737	0	0	0	0	10.213055	0	0	19.519815	15.943148	0	-3.912037	0	0	1.115741	0	0.5	8	2	4	0	0	0	0	0	0	2	2	4	2	0	0	0	0	-0.2083	24.4356	2	0	0	0	0	0	0	0	2	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C(=O)O)C(=O)O
486	11.698158	11.698158	0.077702	-1.255649	0.261846	335.338	318.202	335.078721	124	0.322471	-0.480086	0.480086	0.322471	1.227273	1.863636	2.363636	32.166445	10.136057	2.218021	-2.16636	2.010854	-2.491603	8.114333	-0.13863	2.455976	4.460267	443.401623	17.120956	11.481745	12.298242	10.272963	6.100305	7.14906	4.144607	5.003723	2.396088	3.057954	1.280908	1.786633	-2.14	36,542.471145	19.86	10.567292	8.917759	129.347475	26.580299	18.628438	5.618193	11.814359	0	11.938611	23.972686	0	0	0	11.761885	6.420822	12.173675	0	34.185741	41.133047	10.633577	5.733667	24.925325	12.29761	0	0	16.367245	0	0	11.761885	63.965509	23.972686	0	12.841643	0	0	0	175.89	42.381408	23.972686	18.594497	5.618193	11.761885	0	0	0	10.633577	15.946722	0	0.727723	54.532245	21.426746	5.718226	-3.966343	-2.30788	-0.339893	-0.624159	0	0.545455	22	6	10	0	0	0	0	0	0	7	5	11	11	0	0	0	0	-2.2125	76.6299	2	0	0	0	0	0	0	0	2	2	5	3	0	0	0	2	1	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	C(CC(=O)NC(CSC=O)C(=O)NCC(=O)O)C(C(=O)O)N
487	10.483967	10.483967	0.658848	-4.660823	0.281425	259.236	246.132	259.036187	96	0.333378	-0.393567	0.393567	0.333378	1.1875	1.75	2.1875	32.245125	9.979074	2.44469	-2.391047	2.194356	-2.635242	7.833366	-0.251097	2.166193	2.795061	331.420237	12.508072	7.962919	8.779416	7.259037	4.312517	5.752581	3.347558	4.533393	2.185152	2.755177	1.396178	1.995956	-0.33	2,205.184294	13.733816	4.892948	3.085146	91.162486	25.162973	24.35374	6.290027	0	0	10.304165	4.55275	0	13.139892	0	0	0	0	6.606882	38.133519	10.304165	4.722095	0	30.643767	6.606882	0	0	4.722095	0	0	0	70.647305	15.041028	0	0	0	0	0	156.55	47.554814	23.737379	0	0	0	4.722095	0	0	4.736863	9.659277	35.562982	0	0	36.793542	0	0	-1.617778	-6.335744	-0.658848	-4.660823	1	16	6	9	0	1	1	0	0	0	7	6	10	3	0	1	1	1	-3.8213	48.4515	0	4	4	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)O
488	9.694444	9.694444	0.195216	-4.033758	0.379033	124.032	118.992	123.992545	42	0.332128	-0.324124	0.332128	0.324124	1.571429	2	2	31.190888	10.935944	2.08808	-1.915114	2.314161	-1.852642	7.521683	-0.105519	1.295836	3.570666	102.257422	5.914214	3.442594	4.337022	3.06066	1.542753	3.340356	1.013925	2.708442	0.312371	0.937112	0.097096	0.291287	-0.18	18.141709	6.82	2.211075	5.82	40.317123	14.58136	12.448071	0	0	0	7.595762	4.565048	0	0	0	0	0	0	0	19.146409	13.881923	0	0	0	6.16191	0	0	0	0	0	7.595762	22.234894	9.359585	0	0	0	0	0	74.6	13.757672	9.359585	6.286161	0	0	0	0	0	0	9.786823	9.694444	0	25.123264	0	0	0	0	-0.478395	0	-4.033758	0.5	7	2	4	0	0	0	0	0	0	2	2	5	2	0	0	0	0	-0.637	22.9751	0	0	0	0	0	0	0	0	0	0	1	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	0	0	0	0	0	0	0	0	C(C=O)P(=O)(O)O
489	9.475116	9.475116	1.152778	-5.015625	0.391623	192.195	192.195	191.886798	56	0.162424	-0.738541	0.738541	0.162424	0.888889	1.111111	1.111111	33.540245	15.874774	2.01096	-2.066056	2.146231	-1.977292	9.01492	0.478937	1.143156	4.458227	233.424834	7.707107	3.674235	6.123724	3.707107	1.333333	6	0.884538	6.736097	0.166667	4.5	0.102062	2.755676	0.17	27.435741	9.17	2.421524	8.17	54.554615	9.1055	0	18.30028	0	0	0	0	16.835594	0	0	0	0	0	9.825911	25.941094	28.126191	0	0	0	0	0	0	0	0	0	9.825911	25.941094	18.30028	0	0	0	0	0	114.4	28.126191	25.941094	0	0	0	0	0	0	0	0	56.850694	0	0	0	0	0	0	0	0	-11.184028	0	9	0	6	0	0	0	0	0	0	7	0	9	2	0	0	0	0	-1.36	26.9854	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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)SS(=O)(=O)[O-]
490	9.626227	9.626227	0.930556	-4.703125	0.442632	194.211	192.195	193.901351	56	0.336249	-0.276444	0.336249	0.276444	0.888889	1.111111	1.111111	33.540245	15.874774	2.169705	-1.868921	2.149576	-1.969331	9.015263	0.499508	1.143156	4.458227	233.424834	7.707107	3.752165	6.201655	3.707107	1.365148	6.095445	0.923503	6.930923	0.171969	4.643168	0.10866	2.933809	0.17	27.435741	9.17	2.421524	8.17	54.554615	0	0	9.825911	0	0	18.30028	9.1055	0	16.835594	0	0	0	0	0	25.941094	28.126191	0	0	0	0	0	0	0	0	0	9.825911	25.941094	18.30028	0	0	0	0	0	108.74	28.126191	16.835594	0	0	0	0	0	0	0	9.1055	54.003472	0	0	0	0	0	0	0	0	-10.336806	0	9	2	6	0	0	0	0	0	0	5	2	9	2	0	0	0	0	-0.6748	30.6882	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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)SS(=O)(=O)O
491	12.420777	12.420777	0.042671	-5.389091	0.036029	715.507	680.227	715.172785	264	0.480708	-0.480086	0.480708	0.480086	1.021277	1.638298	2.276596	31.270372	10.128388	2.473697	-2.203358	2.603888	-2.465188	7.607547	-0.138215	3.629184	1.247411	1,533.630958	34.681069	24.145414	25.934269	21.992509	13.664166	16.655056	10.314117	13.357935	6.933838	9.535462	4.496941	6.587811	-2.93	11,644,554,310.435286	36.898133	15.092016	9.157172	263.871518	67.310977	54.50966	29.880397	0	0	21.6147	23.401536	24.082032	4.310631	0	0	12.841643	6.544756	19.541084	72.075946	44.555995	24.835824	16.45974	67.963085	25.492188	12.65464	0	22.517791	5.817863	0	15.645394	135.419416	36.756485	0	19.069544	17.647045	0	11.163878	385.02	89.949905	44.137567	42.327695	0	6.32732	10.89442	0	0	34.095507	36.305003	50.524826	0	46.491341	52.638048	17.183424	-1.371914	-1.073122	-9.403866	-1.766929	-10.777365	0.666667	47	14	24	0	2	2	0	2	2	19	11	26	15	0	2	2	4	-4.1786	153.4435	1	4	4	1	0	4	0	0	1	1	1	0	0	1	5	1	3	0	0	0	0	0	0	0	0	0	1	0	0	1	0	2	1	0	1	0	0	0	0	0	0	0	2	2	0	0	0	0	1	0	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)NC(=NCCCC(C(=O)O)N)N)O)O)O)O)N
492	9.210648	9.210648	0.449074	-1.23412	0.497158	180.225	168.129	180.04563	66	0.18349	-0.38746	0.38746	0.18349	1.272727	1.909091	2.272727	32.166364	10.152319	2.405661	-2.111119	2.210243	-2.326792	7.981526	-0.122988	2.194	2.452818	131.750691	8.430721	6.174645	6.991142	5.163902	3.351173	4.74502	2.501624	3.412308	1.668137	2.330004	1.03082	1.635098	0.19	324.712047	9.279366	3.729835	1.85606	69.177487	20.056445	12.207933	6.290027	0	0	0	0	0	11.761885	0	0	6.255769	5.752854	6.103966	20.056445	11.761885	0	0	24.601926	12.008623	0	0	0	0	0	11.761885	51.930131	4.736863	0	0	0	0	0	69.92	24.601926	5.106527	0	5.752854	0	11.761885	0	6.255769	0	14.949918	4.860926	1.499491	0	27.163312	0	0.578657	0	-1.935719	0	0	1	11	3	4	0	1	1	0	0	0	5	3	5	2	0	1	1	1	-1.2116	41.2754	0	3	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	CSCC1C(C(C(O1)O)O)O
493	10.42266	10.42266	0.313415	-1.364003	0.347582	267.303	250.167	267.077658	100	0.319999	-0.480086	0.480086	0.319999	1.352941	2	2.470588	32.166492	10.152169	2.408345	-2.135018	2.225226	-2.332932	7.988316	-0.138058	2.516357	2.174032	265.870634	12.999636	9.099021	9.915518	7.930428	5.189587	6.344288	3.854603	5.004433	2.509712	3.598325	1.399817	2.495136	-0.38	5,362.355881	14.680168	6.525151	4.089019	102.56796	30.89664	18.249774	6.290027	0	0	5.969305	4.794537	0	11.761885	0	0	12.173675	5.752854	6.103966	29.95751	17.73119	0	5.733667	37.064588	11.505707	0	0	5.733667	0	0	11.761885	68.544889	9.5314	0	6.420822	0	0	0	133.24	36.613072	15.007592	0	17.926529	0	11.761885	0	0	0	20.683585	4.927458	1.353519	10.42266	36.335836	5.308618	-0.178685	-0.895277	-4.107462	0	0	0.888889	17	6	7	0	1	1	0	0	0	7	5	8	6	0	1	1	1	-2.0394	60.4466	1	3	3	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	C(CSCC1C(C(C(O1)O)O)O)C(C(=O)O)N
494	10.47238	10.47238	0.044566	0.044566	0.462587	187.287	166.119	187.168462	78	0.216373	-0.356298	0.356298	0.216373	1.153846	1.846154	2.461538	16.148069	10.284035	1.901865	-2.037406	1.820975	-2.252277	5.721808	-0.118453	2.090792	2.872919	128.028222	9.941311	8.435346	8.435346	6.270056	4.923033	4.923033	3.082298	3.082298	1.711953	1.711953	0.997145	0.997145	-0.61	673.234929	12.39	9.477796	11.39	80.259925	16.367245	0	0	5.90718	0	0	4.794537	0	0	0	0	38.896734	13.468494	0	4.794537	5.90718	10.633577	5.733667	26.186202	26.179026	0	0	16.367245	0	0	0	32.086205	4.794537	0	26.186202	0	0	0	67.15	0	4.794537	5.90718	0	45.44149	6.923737	0	0	10.633577	5.733667	0	0	10.47238	6.035728	5.348981	0.044566	0	3.205891	5.059121	0	0.888889	13	4	4	0	0	0	0	0	0	3	3	4	8	0	0	0	0	-0.1589	54.4588	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	2	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6	0	CC(=O)NCCCNCCCCN
495	11.12884	11.12884	0.044041	-0.228901	0.476106	243.332	226.196	243.104148	90	0.314936	-0.36968	0.36968	0.314936	1.4375	2.25	3	32.166633	10.028877	2.419028	-2.156091	2.325639	-2.363052	7.998435	-0.117643	2.721549	1.703041	297.788729	11.543606	9.06968	9.886176	7.664704	5.635368	6.684123	4.333956	5.606121	3.099964	4.608603	2.287762	3.831351	-0.91	5,794.178597	11.571753	4.947649	2.607199	98.897837	16.367245	0	0	5.90718	0	6.031115	4.794537	4.794537	11.761885	0	6.420822	12.841643	17.423613	12.083682	9.589074	23.700179	10.633577	5.733667	43.016906	5.752854	0	0	16.367245	4.794537	0	11.761885	35.024768	4.794537	0	25.683286	0	0	0	84.22	0	9.589074	17.980135	17.7126	25.015318	0	0	11.761885	10.633577	5.733667	0	1.901874	21.699812	6.345654	5.079259	0.761072	0.515884	3.363112	0	0	0.8	16	4	5	0	2	2	0	0	0	3	3	6	5	0	2	2	2	0.1975	63.1518	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	2	1	0	0	0	0	0	0	0	3	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	1	1	1	C1C2C(C(S1)CCCCC(=O)N)NC(=O)N2
496	12.600618	12.600618	0.008188	-5.37475	0.082838	740.567	714.359	740.059746	256	0.480718	-0.387419	0.480718	0.387419	0.93617	1.595745	2.319149	32.119804	10.080283	2.466897	-2.410555	2.605339	-2.52121	7.882917	-0.050603	3.517738	1.061463	1,974.76951	33.998907	23.228514	26.806223	22.031315	13.135582	17.0209	10.192174	14.199604	7.074509	10.900486	4.947588	7.645341	-3.03	18,100,723,679.07331	33.855323	12.450541	6.672386	271.251366	61.542473	47.610133	17.972503	11.896679	5.559267	21.204661	23.203668	14.114075	14.278588	25.257578	0	0	9.810273	19.541084	51.961826	75.468778	29.486992	0	42.913509	35.314676	36.845201	0	33.219446	23.401928	0	40.902973	99.386242	31.961948	0	6.227901	25.726667	0	11.163878	346.63	82.891201	38.719049	44.376079	0	10.89442	0	0	0	65.121679	29.988555	51.671701	8.747762	61.18196	26.815913	9.670083	-0.263713	-0.735602	-7.17539	-1.651086	-10.706072	0.45	47	12	23	0	3	3	0	3	3	21	12	27	9	0	1	1	6	-2.0606	165.0868	0	2	2	2	0	6	2	0	0	0	0	0	0	0	4	4	2	0	0	0	2	2	0	0	0	0	4	0	0	3	0	2	0	0	1	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)N=C(N6)N)S)S)O)O)NC(=NC2=O)N
497	10.383472	10.383472	0.164444	-0.943657	0.494026	129.115	122.059	129.042593	50	0.32571	-0.479717	0.479717	0.32571	1.777778	2.444444	2.666667	16.368375	10.22288	2.255721	-1.992626	2.047429	-2.320596	5.865878	-0.139545	2.139278	2.480897	154.282097	6.853371	4.755274	4.755274	4.198377	2.721007	2.721007	1.997013	1.997013	1.293389	1.293389	0.799312	0.799312	-1.06	130.49593	6.065945	2.045963	1.187968	51.860328	10.423316	6.041841	0	5.90718	0	5.969305	4.794537	4.794537	0	0	0	6.420822	6.420822	0	14.695602	11.876485	5.316789	0	18.883484	0	0	0	5.316789	0	0	0	23.024853	9.589074	0	12.841643	0	0	0	66.4	12.011146	9.589074	5.90718	12.841643	0	0	0	0	5.316789	5.106527	0	0	20.51588	10.631111	0	-1.108102	-0.641204	0.768981	0	0	0.6	9	2	4	0	1	1	0	0	0	2	2	4	1	0	1	1	1	-0.6504	28.8005	1	0	0	0	0	0	0	0	1	1	2	1	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	C1CC(=O)NC1C(=O)O
498	9.93301	9.93301	0.00499	-0.82797	0.271484	145.162	134.074	145.085127	58	0.30291	-0.48123	0.48123	0.30291	1.5	2.1	2.5	16.365134	10.307289	1.932937	-1.911638	1.873267	-2.225341	5.752069	-0.136575	1.794104	3.214618	139.82849	7.983128	5.578696	5.578696	4.625898	2.898469	2.898469	1.803878	1.803878	0.843134	0.843134	0.438439	0.438439	-1.26	116.616745	8.74	4.602967	6.74	58.729879	16.573862	0	5.959555	0	0	5.969305	9.786942	0	0	0	0	6.420822	12.965578	0	9.901065	11.92886	0	16.45974	12.841643	6.544756	0	0	11.467335	0	0	0	23.580144	4.794537	0	12.841643	4.992405	0	0	101.7	5.969305	4.794537	12.380376	12.965578	0	0	0	0	4.992405	16.573862	0	0	13.538427	8.167741	9.979266	-0.82298	0	0.587315	0.383565	0	0.6	10	5	5	0	0	0	0	0	0	2	3	5	4	0	0	0	0	-0.8754	37.5466	1	0	0	0	0	0	0	0	1	1	1	0	0	1	1	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	C(CC(=O)O)CN=C(N)N
499	10.341833	10.341833	0.416212	-0.977258	0.302832	202.258	184.114	202.142976	82	0.319969	-0.480086	0.480086	0.319969	1.571429	2.142857	2.571429	16.367552	10.157333	2.091774	-2.100857	1.947385	-2.312219	5.769465	-0.138196	2.105692	3.6554	215.386819	11.137828	8.60326	8.60326	6.447265	4.404531	4.404531	3.221306	3.221306	1.72244	1.72244	0.769704	0.769704	-1.3	819.113997	12.7	6.198959	5.363967	83.584539	21.473772	6.041841	5.959555	0	0	5.969305	9.786942	0	0	0	0	12.841643	20.6401	0	9.901065	11.92886	4.89991	16.45974	18.883484	20.6401	0	0	11.467335	0	0	0	48.617238	4.794537	0	12.841643	4.992405	0	0	104.94	12.011146	4.794537	0	25.345954	0	0	18.995254	0	4.992405	16.573862	0	0	16.060244	8.484998	10.824996	-0.538465	-0.800203	1.043203	0.504954	3.586941	0.75	14	5	6	0	0	0	0	0	0	3	3	6	5	0	0	0	0	-0.9452	55.0216	1	0	0	0	0	0	0	0	1	1	1	0	0	1	2	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	CN(C)C(=NCCCC(C(=O)O)N)N

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