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_N_O int64	fr_Ndealkylation1 int64	fr_Nhpyrrole int64	fr_SH int64	fr_aldehyde int64	fr_alkyl_halide int64	fr_allylic_oxid int64	fr_amide int64	fr_aniline int64	fr_aryl_methyl int64	fr_benzene int64	fr_bicyclic int64	fr_dihydropyridine int64	fr_ester int64	fr_ether int64	fr_guanido int64	fr_halogen int64	fr_imidazole int64	fr_ketone int64	fr_ketone_Topliss int64	fr_lactone int64	fr_methoxy int64	fr_nitrile int64	fr_nitro int64	fr_nitro_arom int64	fr_nitro_arom_nonortho int64	fr_para_hydroxylation int64	fr_phenol int64	fr_phenol_noOrthoHbond int64	fr_phos_acid int64	fr_phos_ester int64	fr_piperdine int64	fr_piperzine int64	fr_priamide int64	fr_pyridine int64	fr_quatN int64	fr_sulfide int64	fr_unbrch_alkane int64	SMILE string
0	10.678993	10.678993	0.254861	-1.203981	0.41406	203.238	186.102	203.115758	82	0.30263	-0.550018	0.550018	0.30263	1.357143	1.857143	2.142857	16.544255	10.204115	2.202568	-2.28441	2.037827	-2.445115	5.680982	-0.872902	1.768213	4.244431	203.342069	11.353371	9.071771	9.071771	6.204196	4.380117	4.380117	4.280472	4.280472	1.478325	1.478325	1.17499	1.17499	-1.1	466.808138	12.9	4.950243	7.544022	83.859416	19.120958	6.544756	6.103966	0	0	5.969305	4.794537	0	0	0	0	0	19.313864	21.143016	23.915496	11.938611	0	0	0	19.448525	27.687772	0	0	5.106527	0	0	0	50.21338	14.325937	0	13.344559	0	0	0	66.43	18.042577	14.695602	6.420822	11.027787	0	6.923737	0	21.143016	0	4.736863	5.394769	0	21.046693	10.3677	0	-1.671852	0	-0.868287	1.713789	5.683855	0.777778	14	0	5	0	0	0	0	0	0	4	0	5	5	0	0	0	0	-1.2357	48.0774	1	0	0	0	0	0	0	0	1	1	2	2	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	0	0	0	0	0	0	1	0	0	CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
1	10.699401	10.699401	0.14375	-0.953981	0.5093	204.246	186.102	204.123034	82	0.306858	-0.481125	0.481125	0.306858	1.357143	1.857143	2.142857	16.544255	10.204115	2.227935	-2.275408	2.044413	-2.43175	5.692846	-0.872876	1.768213	4.244431	203.342069	11.353371	9.110736	9.110736	6.204196	4.3996	4.3996	4.302202	4.302202	1.486279	1.486279	1.183861	1.183861	-1.1	466.808138	12.9	4.950243	7.544022	83.859416	14.326421	6.544756	6.103966	0	0	11.938611	9.589074	0	0	0	0	0	6.923737	27.563838	23.915496	11.938611	0	0	0	19.448525	27.687772	0	0	0	0	0	0	55.319908	14.325937	0	13.344559	0	0	0	63.6	18.042577	9.589074	6.420822	11.027787	0	6.923737	0	21.143016	0	9.84339	5.462546	0	21.178212	8.595382	0	-1.394074	0	-0.694676	1.774197	5.745079	0.777778	14	1	5	0	0	0	0	0	0	3	1	5	5	0	0	0	0	0.099	50.7062	1	0	0	0	0	0	0	0	1	1	2	1	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	0	0	0	0	0	0	1	0	0	CC(=O)OC(CC(=O)O)C[N+](C)(C)C
2	10.337037	10.337037	0.180556	-1.30787	0.468289	156.137	148.073	156.042259	60	0.33383	-0.477802	0.477802	0.33383	1.454545	2.090909	2.545455	16.373084	9.99549	2.24638	-2.17035	2.12714	-2.307429	5.882312	-0.133989	1.93918	2.865533	228.595073	8.430721	5.63664	5.63664	5.125898	3.104812	3.104812	2.247491	2.247491	1.47316	1.47316	0.858665	0.858665	-1.13	275.363604	7.971317	2.85575	1.470981	63.08809	15.319582	12.207933	0	0	0	5.969305	0	4.794537	0	0	12.15204	6.07602	0	5.573105	20.114119	5.969305	0	0	0	12.207933	0	23.801165	0	0	0	0	0	33.49682	4.794537	0	0	23.801165	0	0	77.76	18.177238	4.794537	5.573105	0	0	18.22806	0	0	0	15.319582	0	0	10.337037	26.466667	-0.180556	-1.2075	0	1.584352	0	0	0.285714	11	3	4	1	0	1	0	0	0	3	3	4	1	0	0	0	1	-0.711	36.8724	1	2	2	0	0	0	0	0	1	1	1	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	C1=CC(C(C(=C1)C(=O)O)O)O
3	8.236111	8.236111	0.337963	-0.337963	0.433755	75.111	66.039	75.068414	32	0.063384	-0.392103	0.392103	0.063384	2	2.2	2.2	16.265518	10.431014	1.813369	-1.905576	1.651886	-2.139461	4.395032	0.203211	1.378783	2.539539	20.854753	4.284457	3.309021	3.309021	2.270056	1.652046	1.652046	1.084724	1.084724	0.341112	0.341112	0	0	-0.08	9.651484	4.92	2.175102	3.92	31.60326	10.840195	0	0	0	0	0	0	0	0	0	0	6.923737	6.544756	6.103966	5.106527	0	0	0	5.733667	13.027704	6.544756	0	0	5.733667	0	0	0	17.75525	0	0	6.923737	0	0	0	46.25	0	0	6.103966	6.544756	0	0	6.923737	0	0	10.840195	0	0	0	8.236111	4.921296	0	0	-0.337963	2.013889	0	1	5	3	2	0	0	0	0	0	0	2	2	2	1	0	0	0	0	-0.6741	20.7352	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	0	0	0	0	CC(CN)O
4	10.265139	10.265139	0.277778	-4.509159	0.4473	169.073	161.009	169.014009	60	0.469507	-0.323983	0.469507	0.323983	1.6	2.1	2.4	31.204461	10.43462	2.144504	-2.011168	2.34633	-2.177844	7.458623	-0.11967	1.810779	3.560527	162.275998	8.198671	5.057949	5.952377	4.454507	2.373303	3.903599	1.506813	2.746166	0.621383	1.086832	0.215009	0.527175	-0.26	99.592822	9.74	3.798894	5.869199	57.222171	15.520491	6.606882	5.783245	0	0	7.822697	9.318284	4.565048	0	0	0	0	0	6.544756	23.670156	13.605942	0	0	5.733667	0	13.151638	0	0	5.733667	0	0	7.822697	28.721707	13.883333	0	0	0	0	0	109.85	20.212824	9.359585	6.544756	0	0	0	0	0	4.523747	15.520491	13.749928	0	26.380938	0	4.818887	-0.552477	0	0	-0.915895	-4.509159	0.666667	10	4	6	0	0	0	0	0	0	4	3	7	4	0	0	0	0	-1.3765	32.0575	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	0	0	1	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	C(C(=O)COP(=O)(O)O)N
5	10.295093	10.295093	0.115185	-0.768519	0.543108	202.553	199.529	201.978134	68	0.294248	-0.258306	0.294248	0.258306	1.153846	1.769231	2.230769	35.495691	10.267028	2.168925	-1.93655	2.275035	-1.922407	6.322346	-0.393642	2.035589	3.267052	378.897043	10.008072	6.137436	6.893365	6.019745	3.104526	3.482491	2.149934	2.557134	1.337233	1.656846	0.754533	0.941088	-1.69	675.815708	9.398417	3.35931	1.909397	77.040621	0	5.022633	0	0	11.374773	0	20.228637	0	0	0	11.60094	6.066367	6.066367	15.912989	9.846622	22.975712	0	0	0	0	0	43.450371	0	0	11.374773	0	11.60094	9.846622	0	20.228637	0	18.199101	5.022633	0	86.28	15.534008	20.228637	10.71002	0	18.199101	0	0	0	0	11.60094	0	5.431623	19.034574	20.406827	-0.812994	0	3.05108	0	0	0	0	13	0	6	0	0	0	1	0	1	4	0	7	2	0	0	0	1	2.1564	44.7608	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	1	0	0	0	0	0	1	0	0	0	0	0	0	2	2	1	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl
6	5.597298	5.597298	0.437222	0.437222	0.661359	163.184	154.112	163.085795	62	0.164897	-0.381731	0.381731	0.164897	1.416667	2.25	3	15.119117	10.482929	2.044155	-1.962022	2.126689	-1.960154	5.804672	0.777046	2.485418	2.799398	405.088982	8.552042	6.728012	6.728012	5.825699	3.739232	3.739232	2.461708	2.461708	1.770223	1.770223	1.130177	1.130177	-1.65	956.885949	7.023795	2.438648	0.827346	69.260918	10.300767	11.844021	11.46504	0	0	0	0	14.951936	0	0	0	6.923737	6.544756	6.32732	0	16.981741	0	19.519035	0	13.468494	5.733667	12.65464	0	5.733667	5.817863	0	0	19.519035	6.544756	0	6.923737	12.65464	0	11.163878	69.62	0	0	0	11.334563	12.191934	6.32732	6.32732	11.490837	14.951936	5.733667	1.923981	0	12.029945	0	7.073548	0.437222	0	3.16787	2.867433	0	0.285714	12	2	5	0	0	0	0	2	2	5	1	5	1	0	0	0	2	0.4284	45.4094	0	0	0	1	0	4	0	0	0	0	0	0	0	4	0	1	0	0	0	0	0	0	0	0	1	1	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	CCN1C=NC2=C(N=CN=C21)N
7	10.094838	10.094838	0.208796	-1.696759	0.508241	148.158	136.062	148.073559	60	0.335063	-0.479244	0.479244	0.335063	1.7	2.1	2.2	16.415469	9.963818	2.332354	-2.233632	2.131816	-2.434431	5.729576	-0.160992	1.860816	4.172476	129.709506	8.361807	6.034346	6.034346	4.414719	3.047547	3.047547	2.4515	2.4515	1.538777	1.538777	0.459354	0.459354	-0.61	102.344884	9.39	2.984752	1.965638	59.108185	15.319582	0	6.103966	0	0	5.969305	0	4.794537	0	0	6.923737	13.344559	0	5.601051	20.114119	5.969305	0	0	0	31.973313	0	0	0	0	0	0	0	32.993905	4.794537	0	20.268296	0	0	0	77.76	17.674322	4.794537	6.420822	0	0	6.923737	6.923737	0	0	15.319582	0	0	10.094838	26.174699	-1.521991	-1.396435	0	-1.487963	2.886852	0	0.833333	10	3	4	0	0	0	0	0	0	3	3	4	3	0	0	0	0	-0.4071	34.5574	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	0	0	0	0	CCC(C)(C(C(=O)O)O)O
8	10.50968	10.50968	1.831832	-5.005531	0.246748	260.135	247.031	260.029719	96	0.469538	-0.387498	0.469538	0.387498	0.75	1.0625	1.375	31.204462	9.849471	2.503316	-2.406822	2.407498	-2.635842	7.458602	-0.219061	2.172226	2.867033	273.723798	12.671208	7.858307	8.752734	7.148553	4.291845	5.822142	3.513564	4.705537	2.331877	2.849938	1.480021	2.046547	-0.09	2,020.170249	13.972854	4.649267	2.773853	89.780923	35.31946	36.623798	0	0	0	7.822697	4.523747	4.565048	0	0	0	0	0	0	44.408256	7.822697	0	0	0	36.623798	0	0	0	0	0	0	7.822697	71.943259	9.088795	0	0	0	0	0	167.91	44.446495	24.991158	0	0	0	0	0	0	4.523747	14.893351	14.537551	0	16.96955	46.148611	0	0	0	-11.344626	0	-5.005531	1	16	7	9	1	0	1	0	0	0	7	7	10	2	1	0	1	1	-3.7176	46.9511	0	5	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O
9	5.054012	5.054012	0.557099	0.557099	0.436304	98.96	94.928	97.969005	26	0.035889	-0.125423	0.125423	0.035889	1	1.25	1.25	35.498558	10.970235	1.612704	-1.628517	1.745902	-1.633333	6.254552	1.522489	1.370951	1.974745	6	3.414214	2.170143	3.682	1.914214	1.034522	2.103567	0.377964	1.133893	0.071429	0.642857	0	0	0.58	6.854753	4.58	3.58	2.58	35.710726	0	0	0	0	0	0	0	0	0	23.20188	0	0	11.760007	0	0	23.20188	0	0	0	0	11.760007	0	0	0	0	0	23.20188	11.760007	0	0	0	0	0	0	0	0	0	0	11.760007	0	0	0	0	0	23.20188	0	10.108025	0	0	0	1.114198	0	0	0	0	1	4	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	1.464	21.44	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(CCl)Cl
10	8.71963	8.71963	0.298333	-0.627037	0.313995	142.11	136.062	142.026609	54	0.200043	-0.507674	0.507674	0.200043	0.8	1.2	1.6	16.330641	10.259373	2.054234	-1.991298	2.36923	-1.700752	5.52213	0.360799	1.82359	3.310533	232.919883	7.723615	4.943555	4.943555	4.609061	2.549128	2.549128	1.832628	1.832628	1.054444	1.054444	0.589755	0.589755	-1.58	153.18156	6.538765	1.98258	0.906991	56.608338	20.42611	5.749512	11.499024	5.749512	0	0	0	0	0	0	0	0	12.132734	0	20.42611	0	0	0	0	0	0	12.132734	22.998047	0	0	22.998047	0	20.42611	0	0	0	12.132734	0	0	80.92	17.248535	0	5.749512	0	12.132734	0	0	0	0	20.42611	0	0	0	34.828704	0	-2.013333	1.851296	0	0	0	0	10	4	4	0	0	0	1	0	1	4	4	4	0	0	0	0	1	0.509	33.1012	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	4	0	0	0	0	0	0	0	0	0	C1=C(C=C(C(=C1O)O)O)O
11	5.597562	5.597562	0.489969	0.489969	0.536102	181.449	178.425	179.930033	48	0.060661	-0.084287	0.084287	0.060661	0.888889	1.555556	2	35.499014	10.358892	1.944445	-1.9222	2.238868	-1.65938	6.426359	1.704597	1.796568	3.171678	219.543	6.853371	4.365944	6.633731	4.198377	2.304981	3.438874	1.558431	2.809267	0.881647	1.855774	0.4705	0.996542	0.09	104.200919	7.200011	2.7822	1.751071	68.341202	0	0	0	0	0	0	0	0	0	0	34.80282	18.199101	5.022633	10.045267	0	34.80282	0	0	0	0	0	33.267001	0	0	0	0	34.80282	0	0	0	0	18.199101	15.0679	0	0	0	0	0	15.0679	0	0	18.199101	0	0	34.80282	0	16.761481	0	1.620031	0	0	4.951821	0	0	0	0	9	0	0	0	0	0	1	0	1	0	0	3	0	0	0	0	1	3.6468	41.472	0	0	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	3	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=C1Cl)Cl)Cl
12	12.103365	12.103365	0.062426	-0.775094	0.389549	352.471	320.215	352.224974	142	0.30284	-0.48123	0.48123	0.30284	1.08	1.76	2.44	16.365249	9.881862	2.388897	-2.168	2.339003	-2.185186	5.899153	-0.136732	2.817703	2.402833	468.706971	18.65649	15.284098	15.284098	11.951596	9.589125	9.589125	7.050792	7.050792	4.91964	4.91964	3.43724	3.43724	-1.49	271,685.710636	21.552535	11.959634	8.432531	150.050751	10.213055	5.783245	5.783245	0	0	5.969305	14.383612	0	0	0	45.103865	25.338485	31.098277	6.103966	24.596666	17.535795	0	0	11.835812	83.656741	0	12.15204	0	0	0	0	0	33.852816	14.383612	11.835812	77.552775	12.15204	0	0	91.67	12.073272	19.490139	36.243945	19.262465	38.52493	0	12.15204	0	6.923737	5.106527	0	0	34.424316	18.715539	0	-1.113661	0	10.383446	2.09036	0	0.75	25	2	5	1	0	1	0	0	0	4	2	5	13	1	0	1	1	3.6833	96.2376	1	1	1	0	0	0	0	0	1	1	3	2	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O
13	11.863737	11.863737	0.067673	-0.067673	0.732973	290.447	260.207	290.22458	118	0.13273	-0.392551	0.392551	0.13273	0.952381	1.714286	2.52381	16.268897	9.449991	2.594288	-2.59524	2.653718	-2.535807	5.792728	-0.141465	2.756936	1.637065	458.482707	14.828063	13.606174	13.606174	9.949161	9.147394	9.147394	9.037374	9.037374	8.431794	8.431794	7.017787	7.017787	-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	79.447356	12.841643	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	43.437005	32.104108	0	0	13.847474	0	0	0	11.863737	10.460592	0.597766	3.52155	0	10.043116	4.846572	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	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	0	0	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
14	11.324083	11.324083	0.167681	0.167681	0.654842	226.32	204.144	226.168128	92	0.219494	-0.356107	0.356107	0.219494	0.625	1.0625	1.5	16.150796	10.127179	2.035678	-2.080351	2.022893	-2.258042	5.757932	-0.122012	2.269126	2.229819	185.05865	11.639982	9.887564	9.887564	7.787694	6.322462	6.322462	4.321226	4.321226	2.805568	2.805568	1.80706	1.80706	-1.06	4,011.814138	13.006934	8.134006	6.428596	97.170552	10.633577	0	0	11.814359	0	0	9.589074	0	0	0	12.841643	25.683286	25.931156	0	9.589074	11.814359	0	10.633577	0	51.366573	13.089513	0	0	10.633577	0	0	0	24.903872	9.589074	0	51.366573	0	0	0	58.2	0	9.589074	11.814359	12.841643	51.614443	0	0	0	10.633577	0	0	0	22.648167	5.816427	0	0.335361	0	7.032481	1.500898	0	0.833333	16	2	4	0	1	1	0	0	0	2	2	4	0	0	1	1	1	1.3532	62.9554	0	0	0	0	0	0	0	0	0	0	2	2	0	0	2	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	C1CCC(=O)NCCCCCC(=O)NCC1
15	10.388603	10.388603	0.200324	-1.197037	0.605032	169.136	162.08	169.037508	64	0.353542	-0.479648	0.479648	0.353542	1.5	2.166667	2.666667	16.371942	10.114671	2.19825	-2.083402	2.063674	-2.240423	6.40327	-0.137864	2.043774	2.823644	279.130963	9.137828	6.097295	6.097295	5.609061	3.314448	3.314448	2.311599	2.311599	1.434164	1.434164	0.854745	0.854745	-1.65	472.111687	8.446618	3.16578	1.68743	68.040304	10.213055	5.711685	6.041841	0	0	11.938611	4.992405	9.589074	0	0	6.07602	12.496842	0	0	19.802129	17.650296	0	0	4.992405	12.462662	0	12.15204	0	0	0	0	0	33.905191	9.589074	0	6.420822	17.144445	0	0	86.96	17.980451	9.589074	12.132507	0	0	12.15204	0	0	4.992405	10.213055	0	0	24.247714	16.96673	-0.200324	-2.296019	-0.943426	3.058657	0	0	0.285714	12	2	5	0	1	1	0	0	0	3	2	5	2	0	0	0	1	-0.0749	40.2516	2	0	0	0	0	0	0	0	2	2	2	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1C=CC(=NC1C(=O)O)C(=O)O
16	10.633333	10.633333	0.944637	-2.20037	0.267999	192.123	184.059	192.027003	74	0.380058	-0.475146	0.475146	0.380058	1.153846	1.615385	1.923077	16.382653	10.072786	2.323289	-2.111124	1.952514	-2.420625	6.621102	-0.156864	2.122578	4.428907	233.137266	10.593858	6.375407	6.375407	5.91279	3.198862	3.198862	2.193287	2.193287	1.238186	1.238186	0.514287	0.514287	-1.31	507.296251	11.69	4.651378	2.898041	72.225463	20.42611	12.207933	0	5.783245	0	11.75255	9.589074	4.794537	0	0	0	0	0	6.606882	34.809721	17.535795	0	0	0	12.207933	6.606882	0	0	0	0	0	0	56.77672	14.383612	0	0	0	0	0	132.13	36.35061	14.383612	0	0	0	0	0	0	0	20.42611	0	0	30.966649	33.707025	0	-5.510889	0	-4.051481	-0.944637	0	0.5	13	4	7	0	0	0	0	0	0	6	4	7	5	0	0	0	0	-3.0767	36.7492	1	3	3	0	0	0	0	0	1	1	3	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(C(=O)C(=O)C(=O)O)O)O)O
17	10.30287	10.30287	0.300926	-1.26537	0.522491	154.121	148.073	154.026609	58	0.339119	-0.504241	0.504241	0.339119	1.272727	1.909091	2.363636	16.368989	10.169231	2.106147	-1.988851	2.271197	-1.951758	5.911584	0.069271	1.93918	3.273581	292.49209	8.430721	5.48194	5.48194	5.125898	2.868961	2.868961	1.978458	1.978458	1.245134	1.245134	0.703906	0.703906	-1.71	275.363604	7.397643	2.494363	1.235986	62.340569	15.319582	5.563451	11.499024	0	0	5.969305	0	4.794537	0	0	6.066367	12.132734	0	0	20.114119	5.969305	0	0	0	0	0	23.762553	11.499024	0	0	11.499024	0	21.288887	0	0	10.357989	18.199101	0	0	77.76	17.468329	4.794537	5.563451	0	0	18.199101	0	0	0	15.319582	0	0	10.30287	26.191759	-0.300926	-2.288611	3.761574	0	0	0	0	11	3	4	0	0	0	1	0	1	3	3	4	1	0	0	0	1	0.796	36.7309	0	0	0	0	1	0	0	2	1	1	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	1	2	1	0	0	0	0	0	0	0	0	0	C1=CC(=C(C(=C1)O)O)C(=O)O
18	10.224718	10.224718	0.058519	-0.928016	0.611802	182.175	172.095	182.057909	70	0.30318	-0.504253	0.504253	0.30318	1.307692	2	2.615385	16.365366	10.088221	2.063733	-2.029813	2.282589	-1.969702	5.669699	-0.136472	2.072711	2.769116	319.390782	9.844935	6.896153	6.896153	6.109061	3.826068	3.826068	2.678608	2.678608	1.706491	1.706491	1.021119	1.021119	-1.71	752.394049	9.378574	3.798672	2.365563	75.070453	15.319582	0	11.499024	0	0	5.969305	4.794537	0	0	0	12.132734	18.05064	6.420822	0	20.114119	5.969305	0	0	0	12.841643	0	23.762553	11.499024	0	0	11.499024	0	21.288887	11.215359	0	11.984273	18.199101	0	0	77.76	5.969305	9.901065	24.340667	5.563451	0	6.066367	12.132734	0	0	10.213055	0	0	10.224718	26.726267	0.446667	-1.380202	4.489912	0.159306	0	0	0.222222	13	3	4	0	0	0	1	0	1	3	3	4	3	0	0	0	1	1.115	45.7284	1	0	0	0	0	0	0	2	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	2	2	0	0	0	0	0	0	0	0	0	C1=CC(=C(C(=C1)O)O)CCC(=O)O
19	10.507361	10.507361	0.099537	-2.180556	0.540569	146.142	136.062	146.057909	58	0.343025	-0.478769	0.478769	0.343025	1.5	1.9	1.9	16.411335	9.967589	2.384251	-2.161857	2.100395	-2.440386	6.043844	-0.164107	1.850262	4.551321	147.130751	8.361807	5.918031	5.918031	4.447412	2.916122	2.916122	2.075166	2.075166	1.447893	1.447893	0.550759	0.550759	-0.9	105.464919	9.1	2.788887	1.328862	58.475473	10.213055	0	5.783245	5.601051	0	5.969305	4.794537	4.794537	0	0	6.923737	13.344559	0	0	19.802129	11.75255	0	0	0	25.869347	0	0	0	0	0	0	0	27.566656	9.589074	0	20.268296	0	0	0	74.6	17.353601	9.589074	6.420822	0	6.923737	6.923737	0	0	0	10.213055	0	0	20.730278	17.357546	-2.180556	-2.217593	0	-0.099537	2.493194	0	0.666667	10	2	4	0	0	0	0	0	0	3	2	4	3	0	0	0	0	-0.1989	33.5576	1	1	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	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CCC(C(=O)C)(C(=O)O)O
20	10.276111	10.276111	0.768519	-2.222222	0.492314	132.115	124.051	132.042259	52	0.342735	-0.478777	0.478777	0.342735	1.444444	1.777778	1.777778	16.410799	10.036544	2.345218	-2.114435	2.025422	-2.413312	6.039121	-0.161753	1.650455	4.381729	131.036985	7.654701	5.210924	5.210924	3.886751	2.355462	2.355462	1.933552	1.933552	1.101982	1.101982	0.150588	0.150588	-0.9	54.465006	8.1	2.144233	1.498831	52.110531	10.213055	0	5.783245	5.601051	0	5.969305	4.794537	4.794537	0	0	0	13.847474	0	0	19.802129	11.75255	0	0	0	19.448525	0	0	0	0	0	0	0	27.566656	9.589074	0	13.847474	0	0	0	74.6	17.353601	9.589074	0	0	13.847474	0	0	0	0	10.213055	0	0	20.267778	16.860741	-2.222222	-2.287037	0	0	1.964074	0	0.6	9	2	4	0	0	0	0	0	0	3	2	4	2	0	0	0	0	-0.589	28.9406	1	1	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	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)C(C)(C(=O)O)O
21	10.38287	10.38287	0.31753	-1.548195	0.297223	185.135	178.079	185.032422	70	0.35215	-0.47758	0.47758	0.35215	1.153846	1.692308	2	16.373043	10.168347	2.134192	-1.968688	2.010282	-2.163784	6.002158	-0.135254	2.035899	5.11252	302.004763	10.430721	6.428573	6.428573	6.002106	3.085181	3.085181	1.932855	1.932855	1.092446	1.092446	0.526984	0.526984	-2.11	504.90284	10.89	4.704289	3.19114	72.962622	15.946722	11.9832	0	0	0	11.938611	4.794537	9.589074	0	0	0	12.15204	0	5.573105	24.596666	18.224771	0	0	5.733667	0	0	23.422184	0	5.733667	0	0	0	28.437826	14.383612	0	0	23.422184	0	0	117.69	23.208754	14.383612	0	6.286161	12.15204	0	0	0	0	15.946722	0	0	30.456568	16.783007	3.494887	-3.050047	0	1.982252	0	0	0	13	4	6	0	0	0	0	0	0	4	3	6	4	0	0	0	0	-0.8765	41.689	2	0	0	0	0	0	0	0	2	2	3	1	0	0	0	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=CC(=C(C(=O)O)N)C(=O)O)C=O
22	11.853704	11.853704	0.00367	-3.100173	0.238174	323.262	306.126	323.107713	126	0.249768	-0.393578	0.393578	0.249768	1.409091	2	2.545455	16.601732	9.926026	2.634897	-2.534241	2.34354	-2.809929	6.006813	-0.432018	2.479573	2.450652	490.627299	16.817473	11.051593	11.051593	10.155826	6.12818	6.12818	4.938114	4.938114	3.592596	3.592596	2.373824	2.373824	-1.42	55,172.974827	16.942124	5.652676	2.244532	122.581104	41.680811	12.207933	24.395072	11.632165	0	0	10.111326	4.992405	0	10.126435	0	0	0	6.606882	40.74168	11.866734	0	15.443224	10.726072	36.368436	6.606882	0	0	11.050456	0	0	0	100.915631	4.794537	0	0	4.992405	0	0	215.57	54.842052	35.635153	10.126435	0	0	0	0	5.316789	4.992405	10.840195	0	0	15.452222	70.071411	2.195786	-1.386718	-1.758108	-8.297667	-1.026927	0	0.777778	22	10	13	0	2	2	0	0	0	12	9	13	3	0	1	1	2	-5.7573	64.6481	0	5	4	0	0	0	0	0	0	0	1	1	1	3	1	1	4	0	0	0	0	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	C(C(C(C1(C(N(C2C(N1O)C(=O)NC(=N2)N)O)O)O)O)O)O
23	11.657917	11.657917	0.225057	-1.698009	0.275529	289.248	274.128	289.102233	112	0.299625	-0.39358	0.39358	0.299625	1.45	2.1	2.7	16.539147	10.017973	2.406227	-2.389449	2.284048	-2.589124	5.675015	-0.059549	2.41291	2.407847	550.119936	15.02458	10.132602	10.132602	9.36228	5.659566	5.659566	4.31962	4.31962	2.980244	2.980244	1.914941	1.914941	-1.92	25,350.034972	14.4883	5.222412	2.27632	111.425894	36.460544	23.93716	12.045764	5.948339	5.559267	0	10.00179	5.063218	4.983979	0	0	0	0	6.606882	25.633363	17.453588	0	9.967957	0	24.477675	22.720556	10.353804	0	21.672941	17.453588	0	0	66.685876	0	0	0	4.794537	0	0	188.19	36.643824	25.321372	22.516806	0	0	0	0	0	15.284746	10.840195	0	0	17.432356	50.306823	4.261861	-0.492473	-1.332246	-4.913124	-0.763197	0	0.555556	20	9	11	0	1	1	0	1	1	10	8	11	3	0	0	0	2	-3.6257	66.0525	0	4	4	1	0	2	1	0	0	0	0	0	0	2	2	1	1	0	1	0	0	0	0	0	3	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	C(C(C(C1C(N(C2=C(N1)C(=O)N=C(N2)N)O)O)O)O)O
24	11.634506	11.634506	0.241626	-1.84713	0.383016	269.217	258.129	269.076018	102	0.254705	-0.370418	0.370418	0.254705	1.421053	2.052632	2.631579	16.540726	10.048737	2.458223	-2.366017	2.200829	-2.63039	6.653043	-0.205446	2.33043	2.448627	527.093369	14.317473	9.770214	9.770214	8.824275	5.249939	5.249939	4.015371	4.015371	2.670416	2.670416	1.752763	1.752763	-2.17	14,348.460439	13.2661	4.495074	2.115693	106.114429	16.047448	5.711685	24.395072	11.56649	5.90718	0	24.692805	4.992405	0	5.063218	0	0	6.923737	0	24.697392	29.144909	0	10.380006	15.718477	25.359255	0	0	0	11.050456	0	0	0	62.957425	14.383612	0	6.923737	9.984809	0	0	157.68	41.620872	24.697392	11.022772	0	6.923737	0	0	0	15.301598	5.733667	0	0	41.554261	21.83634	4.702412	-2.893005	-1.264815	-3.090409	0.98855	0	0.444444	19	5	10	0	2	2	0	0	0	9	4	10	2	0	0	0	2	-3.2521	60.0964	0	1	1	0	0	0	0	0	0	0	3	3	2	3	1	1	2	0	0	0	0	0	0	1	0	0	0	1	0	0	0	1	0	0	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)C(=O)C1=NC2C(N=C(NC2=O)N)N(C1O)O
25	11.85347	11.85347	0.009312	-5.814079	0.143113	527.169	511.041	526.985575	182	0.489543	-0.38757	0.489543	0.38757	1.125	1.71875	2.28125	31.298091	10.064489	2.420545	-2.314782	2.658198	-2.509429	7.661529	0.008743	2.591503	2.149332	1,100.502305	24.6459	15.135236	17.818518	14.42294	7.711829	12.233016	5.778256	10.198227	3.353394	7.156014	2.154024	5.189715	-1.6	2,860,537.611774	26.65072	9.335185	6.702877	175.143524	45.610875	17.919618	17.73315	5.948339	0	29.027358	14.525537	23.750767	13.605241	0	0	0	0	6.606882	66.940636	46.633365	0	9.967957	4.992405	18.435834	17.403767	10.353804	0	16.356152	17.453588	0	23.468091	80.82284	26.840155	0	0	9.786942	0	0	328.11	77.235348	43.909929	5.063218	0	0	0	0	0	28.105372	20.413902	44.452762	0	56.146119	40.031785	2.69679	-0.954688	0	-6.697079	-1.369816	-17.055874	0.444444	32	11	20	0	1	1	0	1	1	15	10	23	9	0	0	0	2	-2.9827	98.4677	0	3	3	1	0	2	1	0	0	0	0	0	1	3	1	1	1	0	1	0	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	3	1	0	0	0	0	0	0	0	C(C(C(C1=NC2=C(NC(=NC2=O)N)N(C1O)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
26	10.000394	10.000394	0.400463	-1.277742	0.38034	157.125	150.069	157.037508	60	0.351237	-0.478074	0.478074	0.351237	1.272727	1.818182	2.181818	16.368957	10.358414	1.96222	-1.864503	1.840678	-2.084614	5.860558	-0.132875	1.860992	4.125027	228.736782	8.853371	5.520325	5.520325	5.036581	2.638154	2.638154	1.624515	1.624515	0.761536	0.761536	0.305386	0.305386	-1.78	182.377185	9.22	4.102461	4.706618	62.436158	15.946722	5.697039	0	0	0	11.938611	0	9.589074	0	0	6.07602	6.07602	6.07602	0	19.802129	11.938611	0	0	5.733667	0	0	23.9251	0	5.733667	0	0	0	22.151665	9.589074	0	0	23.9251	0	0	100.62	17.63565	9.589074	0	0	18.22806	0	0	0	0	15.946722	0	0	19.846736	16.233289	4.519626	-2.431039	0	2.831389	0	0	0	11	4	5	0	0	0	0	0	0	3	3	5	3	0	0	0	0	-0.4456	36.682	2	0	0	0	0	0	0	0	2	2	2	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=CC(=O)O)C=C(C(=O)O)N
27	9.574074	9.574074	0.168981	-1.361111	0.33235	103.077	98.037	103.026943	40	0.32743	-0.479758	0.479758	0.32743	1.857143	2.285714	2.285714	16.368293	10.368072	2.062282	-1.887626	1.654976	-2.305915	5.897902	-0.139405	1.645711	3.551714	90.180809	5.861807	3.495761	3.495761	3.180739	1.618775	1.618775	1.000104	1.000104	0.431763	0.431763	0.058207	0.058207	-0.9	27.977093	6.1	2.303977	1.884314	39.926304	15.634732	6.286161	6.041841	0	0	5.969305	4.794537	0	0	0	0	0	0	0	14.695602	12.255466	0	0	5.733667	6.041841	0	0	0	5.733667	0	0	0	23.403834	9.589074	0	0	0	0	0	80.39	12.011146	9.589074	6.286161	0	0	0	0	0	5.733667	5.106527	0	0	19.014537	7.825741	4.648148	-1.296296	-1.361111	0.168981	0	0	0.333333	7	3	4	0	0	0	0	0	0	3	2	4	2	0	0	0	0	-1.4028	21.6752	1	0	0	0	0	0	0	0	1	1	2	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=O)C(C(=O)O)N
28	9.977967	9.977967	0.293426	-1.198566	0.320089	141.126	134.07	141.042593	54	0.351237	-0.476581	0.476581	0.351237	1.4	2	2.4	16.366809	10.366353	1.954277	-1.859179	1.827143	-2.083381	5.854254	-0.13225	1.880413	4.037605	193.16961	7.983128	5.150462	5.150462	4.680739	2.490783	2.490783	1.448144	1.448144	0.712413	0.712413	0.275873	0.275873	-1.58	133.509325	8.42	4.313698	3.425514	57.641924	10.840195	11.9832	0	0	0	5.969305	4.794537	4.794537	0	0	6.07602	12.15204	0	0	14.695602	12.255466	0	0	5.733667	0	0	23.9251	0	5.733667	0	0	0	17.361993	9.589074	0	0	23.9251	0	0	80.39	5.969305	9.589074	5.697039	6.286161	12.15204	6.07602	0	0	0	10.840195	0	0	19.629863	8.165822	4.65822	-1.198566	0	4.077993	0	0	0	10	3	4	0	0	0	0	0	0	3	2	4	3	0	0	0	0	-0.3313	35.1102	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	1	0	0	0	0	1	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(=CC=O)C=C(C(=O)O)N
29	10.167958	10.167958	0.737415	-4.652359	0.342838	216.126	203.022	216.039889	80	0.469171	-0.393287	0.469171	0.393287	1.538462	2	2.307692	31.204461	10.016536	2.311667	-2.25841	2.35701	-2.447142	7.458287	-0.106915	1.983283	4.019549	197.059583	10.698671	6.991342	7.885769	5.688487	3.402334	4.932631	2.817428	4.05678	1.438561	1.923982	0.452598	0.787992	-0.01	355.00762	12.99	4.47458	5.325335	74.833344	25.106405	11.705017	0	0	0	7.822697	4.523747	4.565048	0	0	0	6.923737	0	13.213764	34.195201	7.822697	0	0	0	18.628754	13.213764	0	0	0	0	0	7.822697	50.025187	9.088795	0	6.923737	0	0	0	127.45	32.741478	4.565048	0	0	6.923737	0	0	0	4.523747	25.106405	14.092796	0	16.477217	26.751812	-1.838125	0	0	-1.564699	-0.377752	-4.652359	1	13	5	7	0	0	0	0	0	0	5	5	8	5	0	0	0	0	-1.8001	41.7125	0	3	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	CC(CO)(C(COP(=O)(O)O)O)O
30	10.186228	10.186228	0.630833	-1.622649	0.240769	186.119	180.071	186.016438	70	0.342625	-0.478074	0.478074	0.342625	0.923077	1.384615	1.692308	16.388154	10.224495	2.13465	-1.901242	1.946645	-2.101512	6.122311	-0.139949	1.953588	4.657596	282.104628	10.430721	6.298436	6.298436	5.947265	3.02721	3.02721	1.888001	1.888001	0.96251	0.96251	0.460708	0.460708	-2.11	445.417981	10.89	4.704289	4.354984	72.416965	15.319582	5.573105	0	0	0	17.907916	0	14.383612	0	0	6.07602	6.07602	6.07602	0	29.703194	17.907916	0	0	0	0	0	23.801165	0	0	0	0	0	33.227498	14.383612	0	0	23.801165	0	0	111.9	23.48102	14.383612	0	12.15204	6.07602	0	0	0	0	15.319582	0	0	30.282041	24.649575	-0.891204	-4.53106	0	2.157315	0	0	0	13	3	6	0	0	0	0	0	0	3	3	6	4	0	0	0	0	-0.2772	40.1304	3	0	0	0	0	0	0	0	3	3	3	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	C(=CC(=O)O)C=C(C(=O)O)C(=O)O
31	9.041667	9.041667	0.111111	0.111111	0.328271	78.498	75.474	77.987242	24	0.134231	-0.302058	0.302058	0.134231	2	2.25	2.25	35.495662	10.940929	1.550979	-1.486242	1.572395	-1.625873	6.23643	-0.105375	1.370951	2.296835	20	3.414214	2.07067	2.826599	1.914214	0.911212	1.445734	0.32097	0.629577	0.062994	0.188982	0	0	-0.04	6.854753	3.96	2.96	1.96	29.568981	4.794537	6.286161	0	0	0	0	0	0	0	11.60094	0	0	0	5.880003	4.794537	17.8871	0	0	0	0	5.880003	0	0	0	0	0	11.60094	12.166164	4.794537	0	0	0	0	0	17.07	0	0	5.880003	6.286161	0	0	0	0	0	16.395477	0	4.817901	9.041667	0	0	0.111111	0	0.640432	0	0	0.5	4	0	1	0	0	0	0	0	0	1	0	2	1	0	0	0	0	0.4241	16.784	0	0	0	0	0	0	0	0	0	0	1	1	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	C(C=O)Cl
32	7.743056	7.743056	0.084877	0.084877	0.446898	80.514	75.474	80.002892	26	0.05663	-0.395138	0.395138	0.05663	1.75	2	2	35.495662	10.890006	1.595075	-1.667152	1.628245	-1.756988	6.174545	0.321105	1.370951	1.974745	8	3.414214	2.239392	2.995321	1.914214	1.083489	1.618011	0.412589	0.790554	0.084515	0.253546	0	0	0.25	6.854753	4.25	3.25	2.25	30.201693	5.106527	0	0	0	0	0	0	0	0	11.60094	0	0	5.880003	6.606882	5.106527	11.60094	0	0	0	0	12.486885	0	0	0	0	0	11.60094	17.593413	0	0	0	0	0	0	20.23	0	0	6.606882	5.880003	0	0	0	0	0	16.707467	0	4.935957	0	7.743056	0	0.347222	0	0	0.084877	0	1	4	1	1	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0.2175	17.8058	0	1	1	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(CCl)O
33	10.453765	10.453765	0.419846	-1.469329	0.491947	176.555	171.515	175.987636	60	0.332088	-0.481076	0.481076	0.332088	1.818182	2.454545	2.818182	35.495843	10.231509	2.350726	-2.145069	2.275835	-2.237923	6.26504	-0.146028	2.084808	2.634899	234.736782	8.483128	5.41173	6.167659	5.017456	2.846876	3.22484	2.11115	2.750933	1.130837	1.467607	0.728969	0.982319	-1.03	252.261744	8.070301	2.542526	1.944529	67.402617	9.84339	6.420822	0	5.060233	0	11.938611	4.794537	4.794537	0	0	11.60094	6.07602	6.07602	0	19.432465	23.53955	0	0	0	11.481054	0	12.15204	0	0	0	0	11.60094	22.105371	14.325937	0	6.420822	12.15204	0	0	63.6	23.419665	9.589074	0	0	6.07602	6.07602	0	0	4.736863	16.707467	4.494182	5.549815	20.611288	6.846397	0	-1.721667	0	1.914429	0	0	0.333333	11	1	4	0	1	1	0	0	0	3	1	5	2	0	0	0	1	0.5092	36.0688	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC(OC1=O)(CC(=O)O)Cl
34	10.463519	10.463519	0.408704	-1.831019	0.550463	176.168	164.072	176.068473	70	0.332943	-0.480935	0.480935	0.332943	1.083333	1.5	1.583333	16.405713	9.903357	2.337172	-2.17987	2.153103	-2.37473	5.811922	-0.161073	1.846047	4.512146	186.235757	9.886751	6.890188	6.890188	5.374785	3.512378	3.512378	2.891113	2.891113	1.596564	1.596564	0.938393	0.938393	-1.1	243.678177	10.9	4.058687	2.50191	69.634649	15.319582	0	6.103966	0	0	11.938611	4.794537	4.794537	0	0	13.847474	5.917906	0	5.917906	24.908657	11.938611	0	0	11.835812	19.951441	0	0	0	0	0	0	0	33.362159	9.589074	11.835812	13.847474	0	0	0	94.83	29.878389	9.589074	0	0	0	0	13.847474	0	0	15.319582	0	0	20.699815	25.823148	0	-4.451759	0	-1.831019	3.093148	0	0.714286	12	3	5	0	0	0	0	0	0	3	3	5	4	0	0	0	0	-0.2113	39.6064	2	1	1	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	0	0	0	0	CC(C)C(C(C(=O)O)O)C(=O)O
35	10.421334	10.421334	0.697361	-1.667417	0.353194	178.14	168.06	178.047738	70	0.371757	-0.4755	0.4755	0.371757	1.166667	1.666667	2	16.378446	10.092681	2.218521	-2.122945	1.986978	-2.326562	6.322663	-0.150518	2.021137	3.915848	176.877124	9.723615	6.174265	6.174265	5.48527	3.217864	3.217864	2.249723	2.249723	1.26428	1.26428	0.534974	0.534974	-0.98	313.276245	11.02	4.809045	3.42242	68.063941	20.42611	6.103966	0	5.783245	0	5.969305	4.794537	4.794537	0	0	0	0	6.420822	12.710848	30.015184	11.75255	0	0	0	18.628754	6.606882	0	0	0	0	0	0	50.993475	9.589074	0	6.420822	0	0	0	115.06	36.988187	9.589074	0	0	0	0	0	0	0	20.42611	0	0	20.362251	33.923322	0	-2.866491	0	-3.704861	-0.714221	0	0.666667	12	4	6	0	0	0	0	0	0	5	4	6	5	0	0	0	0	-2.2557	36.3592	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	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(CO)O)O)C(=O)C(=O)O
36	10.636065	10.636065	0.446296	-1.50088	0.5339	146.142	136.062	146.057909	58	0.372333	-0.475484	0.475484	0.372333	1.4	1.8	1.9	16.376492	9.892741	2.313516	-2.152479	2.139328	-2.335369	6.342166	-0.153929	1.860816	4.334994	159.130751	8.361807	5.918031	5.918031	4.414719	2.801636	2.801636	2.676274	2.676274	1.204209	1.204209	0.361282	0.361282	-0.9	102.344884	9.1	2.788887	1.80446	58.475473	10.213055	0	0	5.783245	0	5.969305	4.794537	4.794537	0	0	13.847474	0	0	12.021872	19.802129	11.75255	0	0	5.41499	13.847474	6.606882	0	0	0	0	0	0	28.572487	9.589074	5.41499	13.847474	0	0	0	74.6	23.774423	9.589074	0	0	0	13.847474	0	0	0	10.213055	0	0	20.680255	16.717245	-1.16088	-2.463843	0	0	2.310556	0	0.666667	10	2	4	0	0	0	0	0	0	3	2	4	3	0	0	0	0	-0.3414	33.5096	1	1	1	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	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C)(CO)C(=O)C(=O)O
37	10.752315	10.752315	0.226852	-0.694444	0.343981	128.127	120.063	128.047344	50	0.374849	-0.458882	0.458882	0.374849	1.444444	2	2.111111	16.546523	9.916842	2.411866	-2.066528	2.228236	-2.2267	6.367173	-0.14709	1.96506	2.862225	169.141786	7.068914	5.431852	5.431852	4.038511	2.754601	2.754601	2.78914	2.78914	1.364184	1.364184	0.653356	0.653356	-0.86	98.25302	6.26285	1.558993	0.822949	52.99472	4.736863	6.606882	0	5.783245	0	5.969305	4.794537	4.794537	0	0	0	13.847474	0	5.41499	14.325937	11.75255	0	0	5.41499	13.847474	6.606882	0	0	0	0	0	0	18.359432	14.325937	5.41499	13.847474	0	0	0	43.37	17.167541	9.589074	6.606882	0	0	0	13.847474	0	4.736863	0	4.491898	0	21.170255	0	-0.586227	-1.108796	0	0	3.616204	0	0.666667	9	0	3	0	1	1	0	0	0	3	0	3	0	0	1	1	1	0.1385	29.747	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	1	1	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1(COC(=O)C1=O)C
38	9.10912	9.10912	0.016204	-1.107963	0.353173	164.157	152.061	164.068473	66	0.157226	-0.393567	0.393567	0.157226	1.272727	1.909091	2.454545	16.625242	10.022506	2.346801	-2.331797	2.175576	-2.492443	4.809579	-0.23897	1.964324	2.512107	128.14105	8.430721	5.920717	5.920717	5.147066	3.45364	3.45364	2.605401	2.605401	1.730089	1.730089	1.082639	1.082639	-0.2	278.933985	8.892593	3.464719	1.881808	63.848611	25.162973	12.207933	6.290027	0	0	0	0	0	0	0	0	0	6.420822	12.710848	25.162973	0	0	0	0	31.022748	6.606882	0	0	0	0	0	0	51.634917	4.736863	0	6.420822	0	0	0	90.15	31.208808	0	6.420822	0	0	0	0	0	0	25.162973	4.713657	0	0	35.641852	0	0	0	-4.114722	-0.407454	0	1	11	4	5	0	1	1	0	0	0	5	4	5	1	0	1	1	1	-2.1922	34.5962	0	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1C(C(C(OC1O)CO)O)O
39	10.954227	10.954227	0.091288	-4.678982	0.359484	242.189	231.101	242.001396	82	0.523844	-0.502235	0.523844	0.502235	1.571429	2.142857	2.571429	32.166365	10.264757	2.147433	-2.017163	2.357911	-2.031102	7.981227	-0.117245	2.085127	4.108533	269.495295	11.190234	7.413411	9.124335	6.365191	3.517734	6.441877	2.265053	4.442624	1.120585	2.112995	0.507133	1.133811	-0.49	717.283602	13.51	6.080143	6.965785	85.204848	9.630275	6.26208	5.759165	5.783245	0	7.822697	14.58136	4.565048	11.761885	0	0	6.255769	12.173675	0	28.776683	25.367827	0	0	0	6.420822	12.008623	12.021245	0	0	0	0	19.584582	32.685218	13.883333	0	6.420822	12.021245	0	0	104.06	19.365107	9.359585	6.420822	12.014934	0	11.761885	6.255769	0	4.523747	14.893351	13.99266	1.417462	27.438553	8.941633	0	-0.886765	0	2.247662	0	-4.678982	0.5	14	3	6	0	0	0	0	0	0	5	3	8	6	0	0	0	0	0.8173	51.8469	0	1	1	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	1	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	1	0	CSCCC(=O)C(=COP(=O)(O)O)O
40	10.890386	10.890386	0.15922	-1.50219	0.336982	214.173	204.093	214.047738	82	0.370429	-0.501828	0.501828	0.370429	1	1.6	2.066667	16.396269	10.183413	2.022545	-1.897194	1.941146	-2.001815	5.917964	-0.137909	2.139115	4.07102	325.494271	11.844935	7.71265	7.71265	6.930428	3.984317	3.984317	2.576228	2.576228	1.340595	1.340595	0.631338	0.631338	-2.11	1,294.164288	12.89	6.35987	6.999526	85.146849	15.319582	0	5.783245	5.759165	0	11.938611	9.589074	4.794537	0	0	6.07602	12.15204	6.420822	6.420822	29.703194	17.721856	0	0	0	12.841643	0	23.987225	0	0	0	0	0	33.041438	14.383612	0	12.841643	23.987225	0	0	111.9	23.48102	14.383612	12.841643	0	18.22806	0	0	0	0	15.319582	0	0	31.034727	25.113769	0	-3.928302	0	2.446473	0	0	0.222222	15	3	6	0	0	0	0	0	0	4	3	6	6	0	0	0	0	0.503	49.3644	2	1	1	0	0	0	0	0	2	2	3	1	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(CC(=O)O)C(=O)C=CC=C(C(=O)O)O
41	9.86888	9.86888	0.24537	-1.559167	0.489464	148.114	140.05	148.037173	58	0.332032	-0.481229	0.481229	0.332032	1.3	1.8	2.1	16.400263	10.186037	2.131746	-1.998312	1.954613	-2.197158	5.731836	-0.147356	1.820357	3.49073	140.973737	8.146264	5.149701	5.149701	4.536581	2.664138	2.664138	1.786449	1.786449	0.9167	0.9167	0.383669	0.383669	-1.1	111.041752	8.9	3.837557	3.848566	56.904765	15.319582	0	6.103966	0	0	11.938611	4.794537	4.794537	0	0	0	6.420822	6.420822	0	24.908657	11.938611	0	0	0	18.94561	0	0	0	0	0	0	0	33.362159	9.589074	0	12.841643	0	0	0	94.83	18.042577	9.589074	12.841643	0	0	0	0	0	0	15.319582	0	0	19.691187	24.604508	0	-2.498565	0	-2.130463	0	0	0.6	10	3	5	0	0	0	0	0	0	3	3	5	4	0	0	0	0	-0.7033	30.5124	2	1	1	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	0	0	0	0	C(CC(=O)O)C(C(=O)O)O
42	9.358796	9.358796	2.064815	-2.518519	0.370704	118.044	116.028	117.99132	46	0.132558	-0.54689	0.54689	0.132558	1.25	1.5	1.5	16.436347	10.374715	2.022796	-2.099412	1.72229	-2.470929	5.928694	-0.335777	1.640336	3.827496	102.84219	6.732051	3.657557	3.657557	3.553418	1.652046	1.652046	1.040608	1.040608	0.446521	0.446521	0.096225	0.096225	-1.1	39.368066	6.9	2.269813	1.565406	44.174881	24.908657	6.103966	0	0	0	0	0	0	0	0	0	0	0	11.938611	24.908657	11.938611	0	0	0	6.103966	0	0	0	10.213055	0	0	0	23.149104	9.589074	0	0	0	0	0	100.49	18.042577	19.802129	0	0	0	0	0	0	0	5.106527	0	0	18.717593	26.597222	0	-4.12963	0	-2.518519	0	0	0.333333	8	1	5	0	0	0	0	0	0	5	1	5	2	0	0	0	0	-4.1529	16.0208	2	1	1	0	0	0	0	0	2	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	0	0	0	C(C(=O)[O-])(C(=O)[O-])O
43	9.509907	9.509907	1.752315	-2.296296	0.385959	120.06	116.028	120.005873	46	0.343903	-0.478877	0.478877	0.343903	1.125	1.375	1.375	16.436347	10.374715	2.203763	-1.933601	1.789685	-2.282016	5.950025	-0.160495	1.640336	3.827496	102.84219	6.732051	3.735488	3.735488	3.553418	1.691011	1.691011	1.079012	1.079012	0.46783	0.46783	0.105628	0.105628	-1.1	39.368066	6.9	2.269813	1.565406	44.174881	15.319582	0	0	6.103966	0	11.938611	0	9.589074	0	0	0	0	0	0	24.908657	11.938611	0	0	0	6.103966	0	0	0	0	0	0	0	33.362159	9.589074	0	0	0	0	0	94.83	18.042577	9.589074	0	0	0	0	0	0	0	15.319582	0	0	19.019815	23.447778	0	-3.50463	0	-2.296296	0	0	0.333333	8	3	5	0	0	0	0	0	0	3	3	5	2	0	0	0	0	-1.4835	21.2784	2	1	1	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	0	0	0	0	C(C(=O)O)(C(=O)O)O
44	10.593834	10.593834	0.873989	-4.784925	0.253127	258.119	247.031	258.014069	94	0.469171	-0.4755	0.4755	0.469171	1.1875	1.6875	2.0625	31.204461	10.092588	2.255274	-2.159959	2.353263	-2.333936	7.458292	-0.150497	2.119659	4.091652	307.121071	12.930721	7.885189	8.779616	7.131716	3.95546	5.485756	2.853491	4.092844	1.490692	1.976113	0.697834	1.044759	-0.83	1,507.07722	15.17	6.041289	6.61647	89.52133	25.106405	6.103966	0	5.783245	0	13.792002	9.318284	9.359585	0	0	0	0	6.420822	12.710848	43.784275	19.575247	0	0	0	18.628754	6.606882	0	0	0	0	0	7.822697	55.67377	18.67787	0	6.420822	0	0	0	161.59	44.810884	14.154123	0	0	0	0	0	0	4.523747	25.106405	14.05939	0	37.177331	26.288687	0	-3.106587	0	-4.410031	-0.91831	-4.784925	0.666667	16	5	9	0	0	0	0	0	0	6	5	10	7	0	0	0	0	-2.1387	47.2695	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	0	0	1	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	C(C(C(COP(=O)(O)O)O)O)C(=O)C(=O)O
45	10.474306	10.474306	0.344907	-1.329306	0.571526	130.143	120.063	130.062994	52	0.371941	-0.475493	0.475493	0.371941	1.555556	2	2.111111	16.375675	10.04645	2.169399	-1.993284	2.00383	-2.194927	6.328946	-0.150382	1.84345	3.880888	128.264663	7.439158	5.548167	5.548167	4.091423	2.863236	2.863236	1.978699	1.978699	1.270742	1.270742	0.396181	0.396181	-0.86	75.581432	8.14	3.222126	2.258042	53.68124	5.106527	0	0	5.783245	0	5.969305	4.794537	4.794537	0	0	13.847474	6.420822	5.917906	0	14.695602	11.75255	0	0	5.917906	20.268296	0	0	0	0	0	0	0	16.859078	9.589074	5.917906	20.268296	0	0	0	54.37	11.75255	9.589074	5.917906	6.420822	0	0	13.847474	0	0	5.106527	0	0	20.424398	8.133981	0	-2.370972	0	0.588426	3.390833	0	0.666667	9	1	3	0	0	0	0	0	0	2	1	3	3	0	0	0	0	0.6862	32.0978	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	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CCC(C)C(=O)C(=O)O
46	10.239954	10.239954	0.203241	-1.52662	0.490647	145.114	138.058	145.037508	56	0.371663	-0.475501	0.475501	0.371663	1.2	1.7	2	16.375551	10.200407	2.108037	-1.892813	1.88215	-2.169495	6.324185	-0.148816	1.820357	3.604157	174.486764	8.146264	5.163522	5.163522	4.536581	2.581761	2.581761	1.694642	1.694642	0.836998	0.836998	0.343664	0.343664	-1.39	111.041752	8.61	3.600317	3.592178	56.81771	10.840195	0	0	11.690425	0	5.969305	9.589074	4.794537	0	0	0	0	12.841643	0	19.490139	17.65973	0	0	5.733667	12.841643	0	0	0	5.733667	0	0	0	22.766257	14.383612	0	12.841643	0	0	0	97.46	17.65973	14.383612	12.841643	0	0	0	0	0	5.733667	5.106527	0	0	30.053531	7.993232	4.656802	-3.185509	0	-0.518056	0	0	0.4	10	3	5	0	0	0	0	0	0	3	2	5	4	0	0	0	0	-1.0944	31.0712	1	0	0	0	0	0	0	0	1	1	3	2	0	0	0	1	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	0	0	0	0	0	0	0	1	0	0	0	0	C(CC(=O)N)C(=O)C(=O)O
47	10.243056	10.243056	0.395833	-1.347222	0.527564	116.116	108.052	116.047344	46	0.37193	-0.475493	0.475493	0.37193	1.375	1.75	1.75	16.375657	10.119567	2.139154	-1.933316	1.915775	-2.175772	6.32804	-0.150068	1.640336	3.842578	114.84219	6.732051	4.84106	4.84106	3.553418	2.325231	2.325231	1.824104	1.824104	0.735163	0.735163	0.246951	0.246951	-0.86	39.368066	7.14	2.448194	1.728094	47.316297	5.106527	0	0	5.783245	0	5.969305	4.794537	4.794537	0	0	13.847474	0	5.917906	0	14.695602	11.75255	0	0	5.917906	13.847474	0	0	0	0	0	0	0	16.859078	9.589074	5.917906	13.847474	0	0	0	54.37	17.670456	9.589074	0	0	0	0	13.847474	0	0	5.106527	0	0	20.034259	8.00287	0	-2.474537	0	0	3.104074	0	0.6	8	1	3	0	0	0	0	0	0	2	1	3	2	0	0	0	0	0.2961	27.4808	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	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C)C(=O)C(=O)O
48	10.502353	10.502353	0.883804	-2.236435	0.289313	194.139	184.059	194.042653	76	0.374612	-0.475423	0.475423	0.374612	1.153846	1.615385	1.923077	16.396726	10.051543	2.329062	-2.181144	2.006799	-2.456303	6.341361	-0.159058	2.122578	4.327344	201.159448	10.593858	6.491722	6.491722	5.91279	3.33627	3.33627	2.354755	2.354755	1.384192	1.384192	0.600023	0.600023	-1.02	507.296251	11.98	4.873487	3.070999	72.858175	25.532637	12.207933	6.103966	0	5.783245	5.969305	4.794537	4.794537	0	0	0	0	0	6.606882	35.121711	11.75255	0	0	0	18.311899	6.606882	0	0	0	0	0	0	62.203968	9.589074	0	0	0	0	0	135.29	36.671331	9.589074	0	0	0	0	0	0	0	25.532637	0	0	20.493686	42.776007	0	-3.558621	0	-5.993935	-0.883804	0	0.666667	13	5	7	0	0	0	0	0	0	6	5	7	5	0	0	0	0	-3.2849	37.749	1	4	4	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(C(C(=O)C(=O)O)O)O)O)O
49	10.184398	10.184398	0.425463	-1.582176	0.521625	146.098	140.05	146.021523	56	0.371665	-0.48122	0.48122	0.371665	1	1.5	1.8	16.377438	10.209481	2.115892	-1.884394	1.894704	-2.130732	6.323823	-0.149453	1.820357	3.604157	170.877124	8.146264	5.033386	5.033386	4.536581	2.516693	2.516693	1.622067	1.622067	0.804463	0.804463	0.327397	0.327397	-1.39	111.041752	8.61	3.600317	3.592178	56.272053	10.213055	0	0	5.783245	0	11.938611	9.589074	4.794537	0	0	0	0	6.420822	6.420822	24.596666	17.721856	0	0	0	12.841643	0	0	0	0	0	0	0	27.93491	14.383612	0	12.841643	0	0	0	91.67	30.563499	14.383612	0	0	0	0	0	0	0	10.213055	0	0	29.734937	15.951406	0	-3.821065	0	-0.865278	0	0	0.4	10	2	5	0	0	0	0	0	0	3	2	5	4	0	0	0	0	-0.4951	29.5126	2	0	0	0	0	0	0	0	2	2	3	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	C(CC(=O)O)C(=O)C(=O)O
50	12.655074	12.655074	0.025648	-5.575941	0.051367	867.658	823.306	867.167638	312	0.480708	-0.392645	0.480708	0.392645	1.036364	1.690909	2.327273	32.166581	9.868617	2.50042	-2.29562	2.609025	-2.461797	8.132182	-0.136594	3.635977	1.500388	1,813.874639	41.517933	29.676113	33.175891	25.338461	16.075437	21.582222	12.766093	18.101176	7.841494	12.005758	4.610194	8.304352	-2.48	207,597,120,180.303	46.899124	19.310081	13.846771	316.672583	55.997336	36.259886	22.808218	11.814359	0	23.468091	32.521953	28.64708	4.310631	0	32.533097	6.923737	30.678179	31.562956	85.590721	69.141353	0	30.152612	11.332897	70.863504	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	133.917862	50.697492	11.332897	40.343672	12.65464	0	11.163878	383.86	96.576844	62.971985	47.360206	0	28.983625	20.771212	6.923737	0	34.419891	19.518025	61.980468	0.946644	87.326452	35.48126	4.231775	-1.837778	0	-7.805512	3.418365	-16.40834	0.692308	55	11	25	0	1	1	0	2	2	20	10	29	21	0	1	1	3	-1.3184	187.9429	0	3	3	1	0	4	0	0	0	0	3	3	0	4	2	1	0	0	0	0	0	0	0	2	1	0	0	1	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	1	1	CC(C(C)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
51	12.651973	12.651973	0.023783	-5.579364	0.04079	865.642	823.306	865.151988	310	0.480708	-0.385538	0.480708	0.385538	1.054545	1.709091	2.345455	32.166581	9.868617	2.5004	-2.295617	2.609006	-2.461792	8.132791	-0.136664	3.635977	1.502066	1,862.631465	41.517933	29.559798	33.059576	25.338461	15.899354	21.406139	12.569153	17.904235	7.709445	11.855477	4.572771	8.22306	-2.77	207,597,120,180.303	46.611119	19.115697	13.691041	316.039871	50.890809	42.043131	22.808218	11.814359	0	23.468091	37.31649	28.64708	4.310631	0	25.609359	13.847474	30.678179	25.45899	85.278731	74.924598	0	30.152612	11.332897	64.759537	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	128.490614	55.492029	11.332897	40.343672	12.65464	0	11.163878	380.7	90.472878	62.659995	53.143451	0	28.983625	27.694949	0	0	34.419891	19.518025	61.953484	0.885811	98.486882	25.881478	4.220525	-2.380265	0	-7.027364	3.064133	-16.418016	0.653846	55	10	25	0	1	1	0	2	2	20	9	29	21	0	1	1	3	-1.1102	186.9431	0	2	2	1	0	4	0	0	0	0	4	4	0	4	2	1	0	0	0	0	0	0	0	2	1	0	0	1	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	1	1	CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
52	12.65239	12.65239	0.017297	-5.563417	0.05753	851.659	807.307	851.172724	306	0.480708	-0.385538	0.480708	0.385538	1.074074	1.740741	2.388889	32.166581	9.868617	2.500272	-2.295618	2.608999	-2.461784	8.132125	-0.136587	3.636035	1.510718	1,780.510102	40.647689	29.358656	32.858434	24.965782	16.021909	21.528695	12.54611	17.881193	7.760844	11.955691	4.590732	8.276243	-2.44	146,892,796,937.17706	45.945809	19.1351	13.350829	311.878349	50.890809	36.259886	22.808218	11.814359	0	23.468091	32.521953	28.64708	4.310631	0	39.456834	6.420822	36.596085	19.541084	80.484193	69.141353	0	30.152612	11.332897	71.180359	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	122.707369	50.697492	11.332897	46.764493	12.65464	0	11.163878	363.63	84.554972	57.865458	47.525258	12.173675	28.983625	13.847474	0	13.847474	34.419891	19.518025	62.00593	1.102894	87.266796	26.346712	4.265056	-1.162275	0	-6.183049	4.23088	-16.372943	0.692308	54	10	24	0	1	1	0	2	2	19	9	28	21	0	1	1	3	-0.2892	186.5531	0	2	2	1	0	4	0	0	0	0	3	3	0	4	2	1	0	0	0	0	0	0	0	2	1	0	0	1	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	1	1	CCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
53	9.977934	9.977934	0.008674	-0.05325	0.091036	655.064	584.504	654.537581	266	0.160484	-0.504253	0.504253	0.160484	0.416667	0.708333	1.020833	16.303389	10.023313	2.038875	-2.049766	2.287125	-1.856779	5.447567	0.400019	3.012809	2.251325	1,331.740296	35.735629	32.351882	32.351882	22.865989	18.595045	18.595045	14.394531	14.394531	9.048832	9.048832	5.607071	5.607071	-3.26	10,173,778,261.5911	42.762351	25.71662	22.334994	296.100731	10.213055	0	11.499024	0	0	0	0	0	0	0	105.325731	164.692326	5.563451	0	10.213055	0	0	0	0	158.625959	0	116.95555	11.499024	0	0	11.499024	0	10.213055	6.420822	0	157.768589	111.392098	0	0	40.46	0	10.213055	11.499024	6.420822	76.192489	69.913668	6.066367	6.066367	110.921796	0	0	0	0	19.642677	12.488259	-0.061924	5.135387	35.497961	20.130972	0	0.521739	48	2	2	0	0	0	1	0	1	2	2	2	23	0	0	0	1	14.692	213.8436	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16	0	0	0	1	0	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	0	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)O)O)C)C)C)C)C)C)C)C
54	10.29063	10.29063	0.248253	0.248253	0.112412	655.064	584.504	654.537581	266	0.160725	-0.504057	0.504057	0.160725	0.520833	0.854167	1.1875	16.474101	10.023465	2.054909	-2.072647	2.297944	-1.890573	5.457702	0.370932	3.040941	2.2645	1,305.237629	35.572493	32.390267	32.390267	23.048152	18.605819	18.605819	13.865227	13.865227	9.102807	9.102807	5.650937	5.650937	-3.26	12,526,770,465.746656	42.762351	26.664794	21.580998	296.420042	9.84339	0	11.499024	0	0	0	0	0	0	0	105.828647	157.768589	5.563451	7.109798	9.84339	0	0	0	0	151.702222	7.109798	117.458465	11.499024	4.736863	0	11.499024	0	12.216325	6.420822	0	150.844852	111.895014	0	0	29.46	0	5.106527	5.749512	5.749512	82.613311	58.274197	13.176165	12.132734	110.074079	4.736863	5.219851	0	0	10.29063	11.299527	0.78295	5.668549	37.879117	17.939259	1.586785	0.521739	48	1	2	0	0	0	1	0	1	2	1	2	24	0	0	0	1	14.6049	214.1138	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16	0	0	0	1	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	CC=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)OC)O)C)C)C)C)C)C)C
55	9.940897	9.940897	0.389474	0.389474	0.118253	639.065	568.505	638.542667	260	0.118579	-0.507664	0.507664	0.118579	0.404255	0.680851	0.978723	16.25536	10.023736	1.989214	-2.043052	2.192762	-1.850919	5.332659	0.46945	3.002007	2.234447	1,279.771058	34.865386	31.982019	31.982019	22.455305	18.454772	18.454772	14.238375	14.238375	8.942161	8.942161	5.548012	5.548012	-3.06	6,925,791,237.383848	41.962758	25.959541	23.844071	291.306497	5.106527	5.749512	0	0	0	0	0	0	0	0	111.392098	170.255778	0	0	5.106527	0	0	0	0	158.625959	0	123.021917	5.749512	0	0	5.749512	0	5.106527	6.420822	0	157.768589	117.458465	0	0	20.23	0	5.106527	0	5.749512	63.350846	83.109766	6.066367	18.199101	110.921796	0	0	0	0	9.940897	12.882586	0.389474	7.609543	36.089107	20.255059	0	0.521739	47	1	1	0	0	0	1	0	1	1	1	1	23	0	0	0	1	14.9864	212.1788	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC=CC=C1O)C)C)C)C)C)C)C)C
56	9.912037	9.912037	0.078704	-1.344907	0.500996	102.089	96.041	102.031694	40	0.371636	-0.475501	0.475501	0.371636	1.571429	2	2	16.375472	10.318039	2.046368	-1.801761	1.763481	-2.09162	6.320002	-0.148436	1.645711	3.57792	95.10803	5.861807	3.970817	3.970817	3.180739	1.942515	1.942515	1.081882	1.081882	0.55965	0.55965	0.151226	0.151226	-0.86	27.977093	6.14	2.33683	1.91821	40.951355	5.106527	0	0	5.783245	0	5.969305	4.794537	4.794537	0	0	6.923737	0	6.420822	0	14.695602	11.75255	0	0	0	13.344559	0	0	0	0	0	0	0	16.859078	9.589074	0	13.344559	0	0	0	54.37	11.75255	9.589074	6.420822	0	0	6.923737	0	0	0	5.106527	0	0	19.492824	7.832454	0	-2.081019	0	0.078704	1.51037	0	0.5	7	1	3	0	0	0	0	0	0	2	1	3	2	0	0	0	0	0.0501	22.9338	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	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CCC(=O)C(=O)O
57	10.002778	10.002778	0.985671	-4.833086	0.395191	186.056	179	185.992939	66	0.469999	-0.479241	0.479241	0.469999	1.545455	2	2.090909	31.204462	10.395183	2.263405	-2.097239	2.368501	-2.259641	7.458913	-0.14737	1.798854	4.101478	182.124708	9.068914	5.24527	6.139697	4.865191	2.441733	3.97203	1.60544	2.797412	0.705815	1.234923	0.322265	0.810611	-0.46	142.109452	10.54	3.795131	4.882136	61.470748	19.999878	0	6.103966	0	0	13.792002	4.523747	9.359585	0	0	0	0	0	6.606882	33.883211	13.792002	0	0	0	6.103966	6.606882	0	0	0	0	0	7.822697	38.680032	13.883333	0	0	0	0	0	124.29	26.502851	9.359585	0	0	0	0	0	0	4.523747	19.999878	13.668287	0	26.144907	16.318843	0	-1.628866	0	-1.878858	-0.985671	-4.833086	0.666667	11	4	7	0	0	0	0	0	0	4	4	8	4	0	0	0	0	-1.4588	31.6387	1	1	1	0	0	0	0	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	1	1	0	0	0	0	0	0	0	C(C(C(=O)O)OP(=O)(O)O)O
58	12.092838	12.092838	0.133322	-5.506606	0.101161	601.288	575.08	601.047506	214	0.480708	-0.393258	0.480708	0.393258	1.162162	1.756757	2.297297	31.270441	10.015965	2.464974	-2.319219	2.604279	-2.466634	7.607602	-0.101035	3.024203	1.973459	1,143.730386	28.396977	18.728134	21.411415	16.79006	9.865048	14.386235	7.767268	11.974815	4.813043	8.069585	2.869214	5.677097	-1.15	34,222,980.858811	32.064151	11.932004	8.942389	206.796102	50.470286	35.834779	6.227901	0	0	29.157835	18.138341	18.489682	9.29461	0	0	12.990104	6.196844	19.820646	76.313637	29.285954	0	9.551078	0	43.168555	25.554313	22.747491	0	11.423411	5.817863	0	23.468091	99.388396	36.313881	0	13.151638	17.057748	0	0	320.11	85.223298	48.702615	5.817863	0	17.68768	6.066367	0	0	22.865851	20.257354	58.150361	0	52.433101	39.448211	2.038417	-0.133322	1.195106	-7.61128	-2.655827	-16.1981	0.714286	37	10	20	0	1	1	0	1	1	16	9	23	13	0	1	1	2	-3.0835	116.0993	0	4	4	1	0	2	0	0	0	0	0	0	0	2	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	0	0	CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O
59	10.292792	10.292792	1.189761	-5.071522	0.361945	266.035	257.971	265.95927	90	0.47	-0.479241	0.479241	0.47	1.133333	1.6	1.866667	31.206008	10.394818	2.301785	-2.137291	2.399419	-2.273245	7.462347	-0.147117	1.929601	4.376833	310.62919	12.276021	6.956194	8.745048	6.511637	3.179329	6.239922	2.209209	4.640534	0.934077	1.948606	0.47735	1.289472	-0.31	700.445255	14.69	5.149982	8.669397	82.928138	24.680174	0	6.103966	0	0	21.6147	9.047494	13.924634	0	0	0	0	0	6.606882	47.652302	21.6147	0	0	0	6.103966	6.606882	0	0	0	0	0	15.645394	43.360327	22.972128	0	0	0	0	0	170.82	34.325548	13.924634	0	0	0	0	0	0	9.047494	24.680174	27.793057	0	43.163419	8.332123	0	-1.82706	0	-2.168094	-1.189761	-9.992573	0.666667	15	5	10	0	0	0	0	0	0	5	5	12	6	0	0	0	0	-1.3418	42.549	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	2	2	0	0	0	0	0	0	0	C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O
60	9.046173	9.046173	0.323519	-0.787809	0.593259	199.464	194.424	197.940598	56	0.108862	-0.383326	0.383326	0.108862	1.2	1.8	2.3	35.499325	10.146271	2.172803	-2.136668	2.262859	-2.118312	6.394027	0.264522	1.841127	2.812911	175.16961	7.723615	4.890508	7.158295	4.609061	2.675748	3.868113	1.949704	3.292769	1.168637	2.35207	0.640336	1.284611	0.31	156.495801	8.406993	3.139587	1.669275	73.882957	5.106527	6.103966	0	0	0	0	0	0	0	11.60094	23.20188	12.15204	10.064573	5.377088	5.106527	34.80282	0	0	0	11.481054	0	22.216613	0	0	0	0	34.80282	16.587582	0	0	0	22.216613	0	0	20.23	11.481054	0	0	10.064573	0	12.15204	0	0	0	39.909347	0	16.799012	0	9.393889	0	0	0	2.140432	0	0	0.333333	10	1	1	1	0	1	0	0	0	1	1	4	0	0	0	0	1	2.2137	43.5198	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	2	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	C1=C(C(C=C(C1O)Cl)Cl)Cl
61	10.054213	10.054213	0.1425	-0.993241	0.465617	132.163	120.067	132.089878	54	0.32003	-0.480086	0.480086	0.32003	1.666667	2.111111	2.222222	16.367556	10.123305	2.116499	-2.071388	1.904954	-2.353105	5.725502	-0.138282	1.634374	3.501688	103.131117	7.439158	5.37197	5.37197	4.036581	2.77692	2.77692	2.157717	2.157717	0.942916	0.942916	0.50136	0.50136	-0.61	60.471844	8.39	3.422276	3.931272	53.834557	16.573862	6.041841	0	0	0	5.969305	4.794537	0	0	0	0	13.344559	6.041841	0	9.901065	5.969305	0	0	11.467335	25.42824	0	0	0	11.467335	0	0	0	23.159514	4.794537	0	13.344559	0	0	0	89.34	12.011146	4.794537	6.041841	6.420822	0	0	6.923737	0	0	16.573862	0	0	10.054213	8.250324	10.425648	-0.993241	-0.957315	0.328704	1.725	0	0.8	9	5	4	0	0	0	0	0	0	3	3	4	3	0	0	0	0	-0.8644	33.8776	1	0	0	0	0	0	0	0	1	1	1	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	CC(CC(C(=O)O)N)N
62	8.993704	8.993704	0.205463	-0.863364	0.583938	181.018	174.97	179.974485	56	0.108951	-0.383324	0.383324	0.108951	1	1.3	1.6	35.496802	10.122195	2.17094	-2.142938	2.225588	-2.152987	6.32789	0.233174	1.841127	2.812911	175.924497	7.723615	4.959757	6.471615	4.609061	2.715729	3.471658	1.992777	2.865649	1.199276	1.898408	0.658026	1.022689	-0.02	156.495801	8.0802	2.925956	1.52251	68.373924	10.213055	12.207933	0	0	0	0	0	0	0	0	23.20188	12.15204	10.064573	0	10.213055	23.20188	0	0	0	12.207933	0	22.216613	0	0	0	0	23.20188	22.420988	0	0	0	22.216613	0	0	40.46	12.207933	0	10.064573	0	0	12.15204	0	0	0	33.414935	0	10.950309	0	18.398333	0	0	0	0.87358	0	0	0.333333	10	2	2	1	0	1	0	0	0	2	2	4	0	0	0	0	1	0.9672	39.8856	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	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=C(C(C=C(C1O)Cl)O)Cl
63	8.897037	8.897037	0.085093	-0.134753	0.599913	179.002	174.97	177.958835	54	0.135434	-0.506335	0.506335	0.135434	0.9	1.2	1.5	35.496787	10.305002	2.028696	-1.9796	2.329976	-1.700729	6.347111	0.460464	1.841127	3.282463	209.919883	7.723615	4.805057	6.316915	4.609061	2.479879	3.235808	1.755031	2.569431	1.016274	1.621741	0.525839	0.841647	-0.6	156.495801	7.506383	2.561729	1.278057	67.626403	10.213055	11.499024	0	0	0	0	0	0	0	0	23.20188	0	12.132734	10.045267	10.213055	23.20188	0	0	0	0	0	22.178001	11.499024	0	0	11.499024	23.20188	10.213055	0	0	0	12.132734	10.045267	0	40.46	0	0	21.54429	0	0	12.132734	0	0	0	33.414935	0	10.834568	0	17.964259	0	-0.269506	2.359568	0	0	0	0	10	2	2	0	0	0	1	0	1	2	2	4	0	0	0	0	1	2.4046	39.7916	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	1	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	C1=C(C(=CC(=C1Cl)O)Cl)O
64	8.883704	8.883704	0.017747	0.017747	0.62274	163.003	158.971	161.96392	48	0.135153	-0.50634	0.50634	0.135153	1.222222	1.888889	2.333333	35.496786	10.333312	1.950351	-1.932197	2.249969	-1.660299	6.336154	0.475423	1.796568	3.171678	222.297887	6.853371	4.435193	5.947051	4.198377	2.339605	3.095534	1.595733	2.439369	0.908181	1.462891	0.485819	0.769711	-0.4	104.200919	6.716279	2.460285	1.501235	62.832169	5.106527	5.749512	0	0	0	0	0	0	0	0	23.20188	12.132734	11.089	5.022633	5.106527	23.20188	0	0	0	0	0	28.244368	5.749512	0	0	5.749512	23.20188	5.106527	0	0	0	18.199101	10.045267	0	20.23	0	0	5.749512	10.045267	0	6.066367	12.132734	0	0	28.308407	0	10.970309	0	9.685833	0	0.017747	4.548333	0	0	0	0	9	1	1	0	0	0	1	0	1	1	1	3	0	0	0	0	1	2.699	38.1268	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	1	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	C1=CC(=C(C=C1Cl)O)Cl
65	10.47513	10.47513	1.078248	-2.335972	0.3394	192.123	184.059	192.027003	74	0.374627	-0.475422	0.475422	0.374627	1.076923	1.538462	1.846154	16.389208	10.065653	2.327362	-2.11227	1.966197	-2.433161	6.346913	-0.157995	2.122578	4.41897	233.137266	10.593858	6.375407	6.375407	5.91279	3.182842	3.182842	2.183505	2.183505	1.264207	1.264207	0.539502	0.539502	-1.31	507.296251	11.69	4.651378	2.898041	72.225463	20.42611	12.710848	11.887211	0	5.783245	5.969305	9.589074	4.794537	0	0	0	0	0	0	34.809721	17.535795	0	0	0	12.207933	6.606882	0	0	0	0	0	0	56.77672	14.383612	0	0	0	0	0	132.13	36.35061	14.383612	0	0	0	0	0	0	0	20.42611	0	0	30.898038	33.764062	0	-4.880843	0	-4.536343	-1.078248	0	0.5	13	4	7	0	0	0	0	0	0	6	4	7	5	0	0	0	0	-3.0767	36.7492	1	3	3	0	0	0	0	0	1	1	3	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(=O)C(C(C(=O)C(=O)O)O)O)O
66	11.219028	11.219028	0.689645	-4.912855	0.460297	278.09	265.994	277.995655	96	0.481325	-0.393258	0.481325	0.393258	1.375	1.9375	2.4375	31.270368	10.015961	2.479149	-2.351681	2.628872	-2.474635	7.608008	-0.108788	2.09781	3.014965	355.808508	12.612884	8.216087	10.004941	7.102701	4.113148	7.104038	3.392392	6.360585	1.944651	4.718718	0.970317	3.371412	0.18	1,690.834473	14.241805	4.453331	3.334327	90.80998	19.999878	11.705017	0	0	0	15.645394	9.047494	9.130097	4.310631	0	0	6.923737	0	13.213764	42.4881	15.645394	0	0	0	18.628754	13.213764	0	0	0	0	0	15.645394	44.918659	22.488222	0	6.923737	0	0	0	142.75	40.564175	14.236624	0	0	6.923737	0	0	0	13.358126	14.893351	34.749795	0	17.977289	18.407606	-1.828673	0	0	-1.567269	-0.368172	-9.676133	1	16	4	9	0	1	1	0	0	0	7	4	11	1	0	1	1	1	-0.6375	49.2702	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	2	2	0	0	0	0	0	0	0	CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO
67	10.249969	10.249969	0.208853	-1.418331	0.357272	156.137	148.073	156.042259	60	0.370429	-0.501828	0.501828	0.370429	1.272727	1.818182	2.181818	16.395847	10.330347	1.989265	-1.852263	1.879622	-1.972978	5.880362	-0.135076	1.860992	4.125027	224.595073	8.853371	5.942975	5.942975	5.036581	2.849479	2.849479	1.826827	1.826827	0.804146	0.804146	0.346055	0.346055	-1.58	182.377185	9.42	4.269573	4.895059	63.461209	10.213055	0	5.783245	5.759165	0	5.969305	4.794537	4.794537	0	0	6.07602	19.075777	0	0	19.802129	11.75255	0	0	0	6.923737	0	23.987225	0	0	0	0	0	21.965605	9.589074	0	6.923737	23.987225	0	0	74.6	11.72847	9.589074	5.783245	0	12.15204	12.999757	0	0	0	10.213055	0	0	20.187864	16.648479	0	-2.416536	0	3.258611	1.321582	0	0.142857	11	2	4	0	0	0	0	0	0	3	2	4	3	0	0	0	0	0.6581	38.1686	1	1	1	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	3	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	CC(=O)C=CC=C(C(=O)O)O
68	10.353704	10.353704	0.132963	-1.329907	0.571526	130.143	120.063	130.062994	52	0.371658	-0.475501	0.475501	0.371658	1.444444	1.888889	2	16.375507	10.084822	2.113925	-1.965368	1.985126	-2.137153	6.321529	-0.148971	1.634374	3.647425	126.264663	7.439158	5.548167	5.548167	4.036581	2.798357	2.798357	2.3263	2.3263	0.83218	0.83218	0.458101	0.458101	-0.86	60.471844	8.14	3.222126	3.700224	53.68124	5.106527	0	0	5.783245	0	5.969305	4.794537	4.794537	0	0	13.847474	5.917906	6.420822	0	14.695602	11.75255	0	0	5.917906	20.268296	0	0	0	0	0	0	0	16.859078	9.589074	5.917906	20.268296	0	0	0	54.37	11.75255	9.589074	12.338728	0	0	0	13.847474	0	0	5.106527	0	0	20.238935	8.081343	0	-1.900648	0	0.134259	3.612778	0	0.666667	9	1	3	0	0	0	0	0	0	2	1	3	3	0	0	0	0	0.6862	32.0978	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	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C)CC(=O)C(=O)O
69	10.331843	10.331843	0.083796	-1.50427	0.547439	160.125	152.061	160.037173	62	0.371647	-0.48123	0.48123	0.371647	1	1.545455	1.909091	16.376662	10.162187	2.103231	-1.912963	1.954967	-2.118708	6.321231	-0.148953	1.860992	3.473547	183.411664	8.853371	5.740492	5.740492	5.036581	3.016693	3.016693	1.975621	1.975621	1.033017	1.033017	0.507104	0.507104	-1.39	182.377185	9.61	4.429367	5.074576	62.636995	10.213055	0	0	5.783245	0	11.938611	9.589074	4.794537	0	0	0	6.420822	12.841643	0	24.596666	17.721856	0	0	0	19.262465	0	0	0	0	0	0	0	27.93491	14.383612	0	19.262465	0	0	0	91.67	17.721856	14.383612	19.262465	0	0	0	0	0	0	10.213055	0	0	30.101799	16.156509	0	-3.467752	0	-0.290556	0	0	0.5	11	2	5	0	0	0	0	0	0	3	2	5	5	0	0	0	0	-0.105	34.1296	2	0	0	0	0	0	0	0	2	2	3	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	C(CC(=O)C(=O)O)CC(=O)O
70	10.271704	10.271704	0.055278	-1.138611	0.522491	154.121	148.073	154.026609	58	0.335323	-0.50426	0.50426	0.335323	1.181818	1.818182	2.272727	16.366061	10.182195	2.048305	-1.968199	2.239709	-1.939465	5.878917	0.069615	1.941518	3.15155	292.49209	8.430721	5.48194	5.48194	5.109061	2.862978	2.862978	2.008646	2.008646	1.222365	1.222365	0.656468	0.656468	-1.71	271.812571	7.397643	2.494363	1.402946	62.340569	15.319582	0	11.499024	0	0	5.969305	0	4.794537	0	0	0	18.199101	0	5.563451	20.114119	5.969305	0	0	0	0	0	23.762553	11.499024	0	0	11.499024	0	21.288887	0	0	10.357989	18.199101	0	0	77.76	11.718817	4.794537	11.312963	0	12.132734	6.066367	0	0	0	15.319582	0	0	10.271704	26.02561	-0.055278	-1.888704	3.313333	0	0	0	0	11	3	4	0	0	0	1	0	1	3	3	4	1	0	0	0	1	0.796	36.7309	0	0	0	0	1	0	0	2	1	1	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	2	2	0	0	0	0	0	0	0	0	0	C1=CC(=C(C=C1C(=O)O)O)O
71	11.184608	11.184608	0.051516	-5.073334	0.280791	427.203	412.083	427.029415	150	0.46954	-0.385538	0.46954	0.385538	1.185185	1.888889	2.518519	31.205999	10.127933	2.489725	-2.204641	2.452599	-2.353894	7.461197	-0.050189	3.071925	1.925587	926.232873	19.982763	13.20915	14.998004	12.461127	7.166623	10.227216	5.485598	7.916923	3.636651	4.640132	2.599052	3.517743	-1.51	787,656.912016	20.230095	7.144568	4.495878	149.760939	35.150704	30.15592	17.692941	0	0	15.645394	13.614594	24.082032	0	0	0	0	0	12.934202	47.594628	32.627135	0	19.519035	0	24.5398	12.340549	12.65464	0	5.733667	5.817863	0	15.645394	69.11799	22.914454	0	6.227901	12.65464	0	11.163878	232.6	46.792077	14.236624	16.981741	0	6.32732	10.89442	0	0	23.99943	30.044177	37.577199	0	47.39854	10.446262	6.013138	0.051516	0	-3.747024	-0.813237	-9.98195	0.5	27	7	15	0	1	1	0	2	2	11	6	17	6	0	1	1	3	-1.746	84.5654	0	1	1	1	0	4	0	0	0	0	0	0	0	4	0	1	0	0	0	0	0	0	0	0	1	0	0	1	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
72	12.639012	12.639012	0.024009	-5.57657	0.039781	851.615	811.295	851.136338	304	0.480708	-0.385538	0.480708	0.385538	1.055556	1.722222	2.37037	32.16658	9.868617	2.500223	-2.295615	2.608954	-2.461776	8.132341	-0.136637	3.603303	1.508584	1,827.67544	40.647689	28.689554	32.189332	24.91094	15.45176	20.958545	12.168579	17.556635	7.158114	11.132388	4.549344	8.115482	-2.77	129,987,117,283.29327	45.618162	18.912514	13.759068	309.674929	50.890809	42.043131	22.808218	11.814359	0	23.468091	37.31649	28.64708	4.310631	0	25.609359	6.923737	30.678179	25.961906	85.278731	74.924598	0	30.152612	5.41499	64.256622	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	128.490614	55.492029	5.41499	39.840756	12.65464	0	11.163878	380.7	84.554972	62.659995	59.564272	0	28.983625	20.771212	0	0	34.419891	19.518025	61.894443	0.877709	97.689379	25.828132	4.221211	-1.606365	0	-7.239631	1.578573	-16.410118	0.64	54	10	25	0	1	1	0	2	2	20	9	29	21	0	1	1	3	-1.3562	182.3961	0	2	2	1	0	4	0	0	0	0	4	4	0	4	2	1	0	0	0	0	0	0	0	2	1	0	0	1	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	1	1	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
73	9.324861	9.324861	0.475694	0.475694	0.449075	73.095	66.039	73.052764	30	0.120749	-0.330045	0.330045	0.120749	1.8	2.4	2.4	16.128759	10.496582	1.660422	-1.699364	1.541422	-1.967734	5.487523	-0.107193	1.405639	2.401715	28.074034	4.12132	2.977162	2.977162	2.414214	1.552199	1.552199	0.744017	0.744017	0.284518	0.284518	0.068041	0.068041	-0.37	11.245112	4.63	3.63	3.63	30.970548	10.528205	6.286161	0	0	0	0	0	0	0	0	0	6.544756	6.420822	0	4.794537	6.286161	0	0	5.733667	6.420822	6.544756	0	0	5.733667	0	0	0	12.830917	4.794537	0	6.420822	0	0	0	43.09	0	4.794537	0	12.965578	6.286161	0	0	0	0	5.733667	0	0	9.324861	0	4.907778	0	0	1.291667	0.475694	0	0.666667	5	2	2	0	0	0	0	0	0	2	1	2	2	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	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(CN)C=O
74	12.361869	12.361869	0.016815	-0.122417	0.686843	288.431	260.207	288.20893	116	0.138555	-0.392797	0.392797	0.138555	1.095238	1.809524	2.619048	16.265966	9.478361	2.579419	-2.563234	2.633787	-2.500164	5.867258	-0.131508	2.756936	1.692355	507.695743	14.828063	13.399067	13.399067	9.949161	8.858718	8.858718	8.573989	8.573989	7.786904	7.786904	6.412749	6.412749	-0.63	85,969.521814	13.993709	4.439809	1.775659	127.551037	5.106527	5.783245	0	0	0	0	4.794537	0	0	0	25.496599	68.11446	11.835812	6.103966	9.901065	5.783245	0	0	28.583699	71.318014	0	11.649125	0	0	0	0	0	16.993739	4.794537	28.583699	65.214047	11.649125	0	0	37.3	0	9.901065	11.518957	23.034048	50.863657	11.993926	0	0	19.923495	0	0	0	12.361869	9.999061	1.807437	2.600314	0	10.707131	4.690855	0	0.842105	21	1	2	4	0	4	0	0	0	2	1	2	0	3	0	3	4	3.8792	82.7168	0	1	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	1	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	0	0	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
75	10.484861	10.484861	0.633241	-2.16088	0.557059	176.168	164.072	176.068473	70	0.336067	-0.481139	0.481139	0.336067	1.333333	1.75	1.833333	16.412909	9.871987	2.410285	-2.246709	2.207359	-2.450122	5.83371	-0.169915	1.844581	4.624832	197.973416	9.939158	6.942594	6.942594	5.303254	3.479551	3.479551	2.954623	2.954623	1.7462	1.7462	0.757241	0.757241	-1.1	226.883423	10.9	3.532179	2.197101	69.634649	15.319582	0	5.601051	0	0	11.938611	4.794537	4.794537	0	0	13.847474	5.917906	0	6.420822	24.908657	11.938611	0	0	5.917906	25.869347	0	0	0	0	0	0	0	32.859244	9.589074	5.917906	20.268296	0	0	0	94.83	29.878389	14.695602	0	0	0	13.847474	0	0	0	10.213055	0	0	20.685347	26.217847	-2.16088	-3.458704	0	-0.777778	2.910833	0	0.714286	12	3	5	0	0	0	0	0	0	3	3	5	4	0	0	0	0	-0.0672	39.6764	2	1	0	0	0	0	0	0	2	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C)C(CC(=O)O)(C(=O)O)O
76	9.72088	9.72088	0.032407	-1.060185	0.493082	123.539	117.491	123.008706	42	0.321216	-0.480054	0.480054	0.321216	2	2.428571	2.428571	35.495663	10.377754	2.065202	-1.951121	1.803124	-2.308981	6.191282	-0.137457	1.645711	3.343417	75.335159	5.861807	3.595234	4.351163	3.180739	1.725249	2.259771	1.099034	1.407641	0.483436	0.815914	0.066	0.198001	-0.28	27.977093	6.72	2.821899	2.419301	46.068048	10.840195	6.041841	0	0	0	5.969305	4.794537	0	0	11.60094	0	0	5.880003	0	9.901065	17.570245	0	0	5.733667	6.041841	5.880003	0	0	5.733667	0	0	11.60094	22.997677	4.794537	0	0	0	0	0	63.32	12.011146	4.794537	5.880003	0	0	0	0	0	0	22.441135	0	5.041142	9.72088	7.972546	4.884259	-1.092593	-0.915123	0	0	0	0.666667	7	3	3	0	0	0	0	0	0	2	2	4	2	0	0	0	0	-0.3629	26.3312	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(=O)O)N)Cl
77	8.247593	8.247593	0.604167	0.604167	0.491036	104.112	100.08	104.037448	38	0.100741	-0.263355	0.263355	0.100741	1.625	2.5	2.875	14.607711	10.316637	1.803129	-1.790673	1.887304	-1.715247	5.230672	1.302306	1.903491	3.049389	197.518562	5.819991	4.203828	4.203828	3.931852	2.234022	2.234022	1.353504	1.353504	0.790636	0.790636	0.428894	0.428894	-1.36	91.367577	4.790602	2.080311	0.823556	47.408573	0	6.069221	0	0	0	0	4.983979	0	5.261892	0	0	12.132734	12.393687	5.563451	0	0	5.261892	4.983979	0	0	0	30.089873	6.069221	0	0	0	0	4.983979	0	11.331113	5.563451	24.526421	0	0	36.68	0	0	0	5.563451	0	6.196844	18.329578	6.069221	4.983979	5.261892	0	0	3.733009	8.247593	0.604167	0	5.414398	3.1675	0	0	0	8	0	2	0	0	0	0	1	1	2	0	2	0	0	0	0	1	0.95328	28.952	0	0	0	0	0	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	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	C1=CC(=CN=C1)C#N
78	10.76963	10.76963	0.168704	-1.478611	0.456241	172.136	164.072	172.037173	66	0.331287	-0.477871	0.477871	0.331287	1.5	2.083333	2.5	16.367819	9.935011	2.303555	-2.194721	2.158215	-2.372693	6.021407	-0.136177	1.986727	2.885868	254.52235	9.300965	6.097295	6.097295	5.519745	3.359413	3.359413	2.593407	2.593407	1.676211	1.676211	0.991637	0.991637	-1.2	405.292308	8.892593	3.040026	1.514803	67.939215	15.319582	6.103966	5.783245	0	0	5.969305	4.794537	4.794537	0	0	0	6.07602	11.993926	6.103966	24.908657	11.75255	0	0	0	18.628754	0	11.649125	0	0	0	0	0	39.280065	9.589074	0	6.420822	11.649125	0	0	94.83	23.960483	9.589074	11.993926	0	6.07602	0	0	0	0	15.319582	0	0	21.10851	26.347925	-0.168704	-1.999583	0	-2.121481	0	0	0.428571	12	3	5	1	0	1	0	0	0	4	3	5	1	0	0	0	1	-1.308	37.3564	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	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1C(C(C(=O)C=C1C(=O)O)O)O
79	10.689371	10.689371	0.95489	-4.846506	0.201663	288.145	275.041	288.024633	106	0.469171	-0.4755	0.4755	0.469171	1.111111	1.611111	2	31.204462	10.035082	2.298317	-2.214928	2.353834	-2.412025	7.458294	-0.151318	2.228296	4.278827	348.135358	14.508072	8.909753	9.80418	8.0424	4.546992	6.077289	3.344084	4.583437	1.83499	2.320411	0.926488	1.273412	-0.87	3,821.527409	17.13	6.901778	6.765879	100.680506	30.212933	12.207933	0	5.783245	0	13.792002	9.318284	9.359585	0	0	0	0	6.420822	12.710848	48.890803	19.575247	0	0	0	24.732721	6.606882	0	0	0	0	0	7.822697	66.884264	18.67787	0	6.420822	0	0	0	181.82	50.91485	24.367177	0	0	0	0	0	0	4.523747	19.999878	14.139533	0	37.455193	35.823392	0	-3.201978	0	-6.734482	-0.996264	-4.846506	0.714286	18	6	10	0	0	0	0	0	0	7	6	11	8	0	0	0	0	-2.7778	53.2763	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	1	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	C(C(C(C(COP(=O)(O)O)O)O)O)C(=O)C(=O)O
80	10.94357	10.94357	0.345427	-4.999905	0.237038	324.178	311.074	324.024633	118	0.469754	-0.480443	0.480443	0.469754	1.333333	1.904762	2.333333	31.204463	9.918719	2.393596	-2.32175	2.405638	-2.433614	7.45866	-0.140544	2.31169	3.00401	531.956504	16.369879	10.448138	11.342565	9.508726	5.458368	6.988665	4.137008	5.32898	2.56997	3.08803	1.668419	2.171096	-1.71	20,019.231489	17.34184	6.373309	4.957295	117.709607	29.843268	18.311899	5.759165	0	0	19.761308	4.523747	14.154123	0	0	0	12.654956	11.993926	0	48.521138	19.761308	0	0	0	24.732721	0	23.987225	0	0	0	0	7.822697	55.356915	23.414733	0	6.420822	23.987225	0	0	170.82	43.832372	19.26065	11.993926	0	6.07602	0	0	0	11.102683	24.736741	19.863058	0	38.991117	27.398718	-0.345427	-3.696804	0	-4.296666	3.058131	-4.999905	0.4	21	5	10	1	0	1	0	0	0	6	5	11	6	0	0	0	1	-0.7766	64.9085	2	1	1	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	C=C(C(=O)O)OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O
81	10.019167	10.019167	0.763889	-2.958786	0.403785	152.042	147.002	151.98746	52	0.372243	-0.475488	0.475488	0.372243	1.444444	1.888889	2	31.125648	10.467224	2.122395	-1.862986	2.104624	-2.138325	7.391534	-0.147423	1.634374	3.788428	161.586043	7.439158	4.326279	5.326279	4.036581	2.016693	3.579261	1.298844	2.439875	0.550319	1.173885	0.212963	0.63889	-0.67	60.471844	8.33	3.374024	3.875703	51.172022	9.999939	0	8.027936	5.783245	0	5.969305	9.359585	4.794537	0	0	0	0	0	6.16191	24.154062	19.780487	0	0	0	0	6.16191	0	0	0	0	0	8.027936	27.914399	14.154123	0	0	0	0	0	91.67	25.942397	14.154123	0	0	0	0	0	0	0	9.999939	9.815185	0	27.704491	7.847639	0	-2.885381	0	-0.763889	0	-2.958786	0.333333	9	2	5	0	0	0	0	0	0	3	2	6	3	0	0	0	0	-0.8929	28.7301	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	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(=O)C(=O)O)P(=O)O
82	12.667702	12.667702	0.014732	-5.600135	0.04362	911.667	867.315	911.157468	328	0.480708	-0.481151	0.481151	0.480708	1.017241	1.672414	2.310345	32.166581	9.868617	2.500812	-2.29562	2.609127	-2.461792	8.131801	-0.142228	3.633902	1.466841	1,947.902203	43.854796	30.791088	34.290866	26.618047	16.60608	22.112866	13.53402	18.922076	7.822062	11.796335	5.045319	8.719143	-3.01	629,992,248,087.4276	49.352944	20.033762	15.225783	331.993281	61.103864	36.259886	22.808218	11.814359	0	29.437397	37.31649	28.64708	4.310631	0	25.609359	6.923737	37.099	31.562956	95.491785	75.110659	0	30.152612	5.41499	76.278494	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	144.49078	55.492029	5.41499	46.261578	12.65464	0	11.163878	421.16	114.082248	67.766522	42.244929	0	28.983625	20.771212	0	0	34.419891	24.624552	61.969383	0.771237	98.218973	44.399572	2.441535	-2.811688	0	-8.219022	1.290089	-16.476745	0.666667	58	12	27	0	1	1	0	2	2	21	11	31	23	0	1	1	3	-1.7195	194.5917	1	3	2	1	0	4	0	0	1	1	4	3	0	4	2	1	0	0	0	0	0	0	0	2	1	0	0	1	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	1	1	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O
83	10.128622	10.128622	0.171111	-0.952824	0.549283	162.209	146.081	162.11247	66	0.305713	-0.481156	0.481156	0.305713	1.454545	1.909091	2.181818	16.368572	10.214394	2.170888	-2.254523	1.980055	-2.415379	5.667681	-0.873074	1.534524	3.694259	139.111337	9.068914	7.241453	7.241453	4.810349	3.513848	3.513848	3.724584	3.724584	1.168717	1.168717	0.898365	0.898365	-0.61	108.95123	10.39	3.68662	7.285017	66.648698	14.696086	12.648723	0	0	0	5.969305	4.794537	0	0	0	0	0	0	27.563838	19.490623	5.969305	0	0	0	12.524788	27.687772	0	0	0	0	0	0	54.45713	4.794537	0	6.420822	0	0	0	57.53	12.073272	4.794537	6.420822	11.027787	0	0	0	21.143016	0	10.213055	0.577824	0	10.128622	17.472537	0	-0.952824	0	-0.914167	0.464583	5.723424	0.857143	11	2	4	0	0	0	0	0	0	2	2	4	4	0	0	0	0	-0.4718	41.159	1	1	1	0	0	0	0	0	1	1	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	C[N+](C)(C)CC(CC(=O)O)O
84	10.38287	10.38287	0.078704	-1.14037	0.408716	153.137	146.081	153.042593	58	0.337435	-0.505768	0.505768	0.337435	1.454545	2.090909	2.545455	16.365907	10.152295	2.085685	-2.002968	2.222981	-2.010671	5.945013	0.069743	1.93918	3.273581	295.737202	8.430721	5.612077	5.612077	5.125898	2.93403	2.93403	2.043527	2.043527	1.313518	1.313518	0.739511	0.739511	-1.71	275.363604	7.397643	2.494363	1.235986	62.886226	15.946722	5.749512	0	0	0	5.969305	0	4.794537	0	0	6.066367	12.132734	0	11.250838	15.007592	11.656692	0	0	0	0	5.733667	23.762553	5.749512	5.733667	5.687386	5.749512	0	16.18236	0	0	10.357989	18.199101	0	0	83.55	5.969305	4.794537	17.00035	0	0	18.199101	0	0	0	15.946722	0	0	10.38287	17.45963	5.076759	-1.344167	4.091574	0	0	0	0	11	4	4	0	0	0	1	0	1	3	3	4	1	0	0	0	1	0.6726	39.4785	0	0	0	1	1	0	0	1	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	C1=CC(=C(C(=C1)O)N)C(=O)O
85	9.770324	9.770324	0.282407	-0.956019	0.505295	104.105	96.041	104.047344	42	0.308045	-0.480971	0.480971	0.308045	1.857143	2.285714	2.285714	16.369121	10.203044	2.059854	-1.953123	1.883288	-2.122651	5.689644	-0.141801	1.645711	3.343417	69.335159	5.861807	4.087133	4.087133	3.180739	2.018232	2.018232	1.421859	1.421859	0.695432	0.695432	0.078093	0.078093	-0.57	27.977093	6.43	2.577421	2.166648	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	5.917906	6.923737	6.606882	0	0	0	0	0	0	22.789242	4.794537	5.917906	6.923737	0	0	0	57.53	11.887211	4.794537	6.606882	0	0	6.923737	0	0	0	10.213055	0	0	9.770324	16.146343	0	-1.581019	0	0	1.164352	0	0.75	7	2	3	0	0	0	0	0	0	2	2	3	2	0	0	0	0	-0.3006	23.8856	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	0	0	0	0	CC(CO)C(=O)O
86	12.64332	12.64332	0.025859	-5.573417	0.049363	853.631	811.295	853.151988	306	0.480708	-0.395604	0.480708	0.395604	1.074074	1.740741	2.388889	32.166581	9.868617	2.50028	-2.295618	2.608977	-2.461788	8.132152	-0.13659	3.636035	1.510718	1,781.053348	40.647689	28.80587	32.305648	24.965782	15.63103	21.137816	12.320436	17.655519	7.422333	11.61718	4.498601	8.091981	-2.48	146,892,796,937.17706	45.906093	19.108081	13.329481	310.30764	55.997336	36.259886	22.808218	11.814359	0	23.468091	32.521953	28.64708	4.310631	0	32.533097	0	36.596085	26.147966	85.590721	69.141353	0	30.152612	11.332897	57.8358	44.39668	12.65464	0	16.367245	5.817863	0	35.229976	134.420778	50.697492	11.332897	33.419934	12.65464	0	11.163878	383.86	90.472878	57.865458	53.967088	0	28.983625	13.847474	6.923737	0	34.419891	24.624552	61.927039	0.942894	87.000615	34.956589	4.232245	-1.795639	0	-6.985181	1.622644	-16.401206	0.68	54	11	25	0	1	1	0	2	2	20	10	29	21	0	1	1	3	-1.7069	183.3479	0	3	3	1	0	4	0	0	0	0	3	3	0	4	2	1	0	0	0	0	0	0	0	2	1	0	0	1	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	1	1	CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
87	11.598148	11.598148	0.064733	-1.269214	0.32263	224.216	212.12	224.079707	86	0.320444	-0.50577	0.50577	0.320444	1.375	2	2.5625	16.367731	10.020772	2.192739	-2.079463	2.240907	-2.322323	6.031077	-0.137988	2.212145	2.891766	430.827248	12.292529	8.382132	8.382132	7.430428	4.521964	4.521964	3.310405	3.310405	2.106023	2.106023	1.193171	1.193171	-2.08	2,869.151894	11.991839	4.626327	2.484272	91.482465	21.68039	11.791353	5.783245	0	0	5.969305	9.589074	0	0	0	6.066367	12.132734	11.984273	5.687386	19.802129	17.439937	0	0	5.733667	12.462662	5.733667	23.762553	5.749512	11.467335	5.687386	5.749512	0	28.007446	4.794537	0	16.77881	18.199101	0	0	126.64	17.794391	14.695602	23.421171	0	0	18.199101	0	0	0	16.573862	0	0	22.058245	17.811325	10.710975	-1.98137	2.92564	-0.358148	0	0	0.2	16	6	6	0	0	0	1	0	1	5	4	6	4	0	0	0	1	-0.0409	57.0779	1	0	0	1	0	0	0	1	1	1	2	1	0	0	0	2	0	0	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N
88	12.666428	12.666428	0.016032	-5.59678	0.041206	911.667	867.315	911.157468	328	0.480708	-0.481229	0.481229	0.480708	1.017241	1.689655	2.344828	32.166581	9.868617	2.500491	-2.295616	2.609074	-2.461779	8.131765	-0.137882	3.667641	1.454053	1,917.824214	43.639253	30.575545	34.075323	26.804787	16.750062	22.256848	13.080149	18.468204	7.858549	11.855152	4.938512	8.509562	-3.01	819,547,364,002.6399	49.352944	20.987732	15.544672	331.993281	61.103864	36.259886	22.808218	11.814359	0	29.437397	37.31649	28.64708	4.310631	0	25.609359	6.420822	43.519822	25.64505	95.491785	75.110659	0	30.152612	5.41499	76.278494	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	144.993695	55.492029	5.41499	45.758662	12.65464	0	11.163878	421.16	101.743521	67.766522	61.507394	0	28.983625	13.847474	0	0	34.419891	24.624552	61.972953	0.82537	97.887291	44.08171	4.181637	-2.573851	0	-8.881457	0.1403	-16.467287	0.666667	58	12	27	0	1	1	0	2	2	21	11	31	24	0	1	1	3	-1.7195	194.5917	1	3	3	1	0	4	0	0	1	1	4	3	0	4	2	1	0	0	0	0	0	0	0	2	1	0	0	1	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	1	1	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(CCC(=O)O)O)O
89	10.195051	10.195051	0.100648	-0.820979	0.713285	166.176	156.096	166.062994	64	0.303178	-0.507956	0.507956	0.303178	1.416667	2.166667	2.75	16.365179	10.10827	1.983755	-1.976867	2.115319	-1.963691	5.666038	-0.136472	2.010032	2.574936	280.857066	8.974691	6.52629	6.52629	5.681541	3.679812	3.679812	2.56364	2.56364	1.538106	1.538106	0.963245	0.963245	-1.51	482.407575	8.585329	3.758873	2.617263	70.276219	10.213055	5.749512	0	0	0	5.969305	4.794537	0	0	0	12.132734	24.117007	6.420822	0	15.007592	5.969305	0	0	0	12.841643	0	29.82892	5.749512	0	0	5.749512	0	16.18236	11.215359	0	11.984273	24.265468	0	0	57.53	5.969305	4.794537	12.170333	6.420822	5.563451	0	24.265468	0	0	10.213055	0	0	10.195051	17.412462	0.844815	-0.642378	6.627365	0.562685	0	0	0.222222	12	2	3	0	0	0	1	0	1	2	2	3	3	0	0	0	1	1.4094	44.0636	1	0	0	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	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	C1=CC(=CC(=C1)O)CCC(=O)O
90	11.15417	11.15417	0.003911	-0.835316	0.836216	340.423	316.231	340.178693	132	0.119124	-0.496743	0.496743	0.119124	1.44	2.28	2.96	16.465358	9.705133	2.4912	-2.539796	2.436314	-2.626771	5.834957	-0.127228	2.664859	1.69169	808.627889	17.604084	14.428789	14.428789	12.052992	8.762586	8.762586	7.182572	7.182572	5.942151	5.942151	4.449232	4.449232	-1.95	690,984.70571	16.514775	6.091269	2.630467	147.10766	14.949918	5.749512	0	0	0	0	9.883888	0	0	6.578936	6.07602	55.133225	24.169665	24.331515	14.949918	10.902925	0	9.883888	5.917906	30.588501	20.19931	48.680719	5.749512	4.736863	0	5.749512	0	51.939145	0	5.917906	24.509061	43.117268	0	10.902925	65.82	11.705017	10.213055	11.959747	6.544756	41.602288	0	19.382661	24.265468	16.462824	4.736863	5.329744	0	6.588815	22.77961	0.872562	0.900686	7.596123	4.478405	5.236243	1.634478	0.45	25	2	5	0	3	3	1	1	2	5	2	5	4	0	3	3	5	2.2881	96.4866	0	2	1	0	0	1	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	1	4	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	3	0	0	1	0	0	0	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4(C=C)O)O
91	10.51375	10.51375	0.206713	-1.221862	0.547439	160.125	152.061	160.037173	62	0.310368	-0.481221	0.481221	0.310368	0.909091	1.454545	1.818182	16.369079	10.155815	2.08431	-1.918666	1.941637	-2.079395	5.952027	-0.142438	1.81836	3.534604	183.411664	8.853371	5.740492	5.740492	5.019745	2.9738	2.9738	2.002929	2.002929	0.966099	0.966099	0.503411	0.503411	-1.39	169.107515	9.61	4.429367	6.495862	62.636995	10.213055	12.204067	0	0	0	11.938611	14.383612	0	0	0	0	0	6.420822	6.420822	24.596666	17.721856	0	0	0	19.262465	0	0	0	0	0	0	0	27.93491	14.383612	0	19.262465	0	0	0	91.67	24.142677	14.383612	12.841643	0	0	0	0	0	0	10.213055	0	0	30.28977	16.177704	0	-2.871271	0	-1.096204	0	0	0.5	11	2	5	0	0	0	0	0	0	3	2	5	5	0	0	0	0	-0.105	34.1296	2	0	0	0	0	0	0	0	2	2	3	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	C(CC(=O)O)C(=O)CC(=O)O
92	12.663327	12.663327	0.014167	-5.600203	0.032499	909.651	867.315	909.141818	326	0.480708	-0.481221	0.481221	0.480708	1	1.672414	2.327586	32.166581	9.868617	2.500469	-2.295615	2.609053	-2.461776	8.132351	-0.138616	3.667641	1.455532	1,964.973101	43.639253	30.45923	33.959008	26.804787	16.586598	22.093383	12.898978	18.287033	7.724042	11.698315	4.841809	8.365672	-3.3	819,547,364,002.6399	49.064771	20.788765	15.380407	331.360569	55.997336	42.043131	22.808218	11.814359	0	29.437397	42.111027	28.64708	4.310631	0	25.609359	0	37.099	32.382727	95.179795	80.893904	0	30.152612	5.41499	70.174528	37.789798	12.65464	0	16.367245	5.817863	0	35.229976	139.566446	60.286567	5.41499	45.758662	12.65464	0	11.163878	418	114.264442	67.454532	48.66575	0	28.983625	13.847474	0	0	34.419891	24.624552	61.945969	0.764536	109.316009	34.226974	4.170387	-3.230505	0	-8.296457	0.08005	-16.476963	0.62963	58	11	27	0	1	1	0	2	2	21	10	31	24	0	1	1	3	-1.5113	193.5919	1	2	2	1	0	4	0	0	1	1	5	4	0	4	2	1	0	0	0	0	0	0	0	2	1	0	0	1	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	1	1	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O
93	10.73287	10.73287	0.903526	-2.392407	0.289313	194.139	184.059	194.042653	76	0.339992	-0.478983	0.478983	0.339992	1.153846	1.615385	1.923077	16.408206	10.059076	2.326176	-2.14825	1.986511	-2.445496	6.027602	-0.15811	2.122578	4.332716	201.159448	10.593858	6.491722	6.491722	5.91279	3.330287	3.330287	2.337902	2.337902	1.346442	1.346442	0.572905	0.572905	-1.02	507.296251	11.98	4.873487	3.070999	72.858175	25.532637	12.207933	0	11.887211	0	5.969305	4.794537	4.794537	0	0	0	0	0	6.606882	35.121711	11.75255	0	0	0	18.311899	6.606882	0	0	0	0	0	0	62.203968	9.589074	0	0	0	0	0	135.29	36.671331	9.589074	0	0	0	0	0	0	0	25.532637	0	0	20.762908	42.546137	0	-3.288667	0	-6.283519	-0.903526	0	0.666667	13	5	7	0	0	0	0	0	0	6	5	7	5	0	0	0	0	-3.2849	37.749	1	4	4	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(C(C(=O)C(C(=O)O)O)O)O)O
94	9.873333	9.873333	0.3125	-1.0625	0.500996	102.089	96.041	102.031694	40	0.310356	-0.480908	0.480908	0.310356	1.571429	2	2	16.365927	10.321369	1.977094	-1.803621	1.770866	-2.004745	5.925979	-0.139235	1.272906	3.31802	83.10803	5.861807	3.970817	3.970817	3.125898	1.838962	1.838962	1.27253	1.27253	0.400171	0.400171	0.212963	0.212963	-0.86	19.093584	6.14	2.33683	5.14	40.951355	5.106527	12.204067	0	0	0	5.969305	9.589074	0	0	0	0	6.923737	0	0	14.695602	11.75255	0	0	0	13.344559	0	0	0	0	0	0	0	16.859078	9.589074	0	13.344559	0	0	0	54.37	5.969305	9.589074	12.204067	0	0	6.923737	0	0	0	5.106527	0	0	19.462222	7.863056	0	-1.375	0	-0.361111	1.244167	0	0.5	7	1	3	0	0	0	0	0	0	2	1	3	2	0	0	0	0	0.0501	22.9338	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	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(=O)CC(=O)O
95	11.691846	11.691846	0.700077	-1.913578	0.259151	340.281	320.121	340.100561	134	0.1971	-0.393566	0.393566	0.1971	0.869565	1.478261	2.043478	16.725275	9.975652	2.495109	-2.430778	2.26716	-2.631212	5.881325	-0.336156	2.545285	2.130919	415.811118	17.309037	11.873854	11.873854	10.810968	6.935635	6.935635	5.347098	5.347098	3.812355	3.812355	2.452664	2.452664	-0.73	108,711.667779	18.606403	7.441265	3.534758	129.803746	49.956281	36.623798	24.467265	0	0	0	4.794537	0	0	0	0	0	0	13.213764	54.750818	5.783245	0	0	0	55.307818	13.213764	0	0	0	0	0	0	110.050519	19.005126	0	0	0	0	0	186.37	74.304827	35.433702	0	0	0	0	0	0	0	19.317116	15.117832	0	11.691846	66.447721	0	-1.048473	0	-14.613981	-1.428277	0	0.916667	23	7	11	0	2	2	0	0	0	11	7	11	4	0	2	2	2	-5.189	67.6196	0	7	7	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	3	0	0	0	1	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)O)O)OC2C(C(=O)C(C(O2)CO)O)O)O
96	9.835648	9.835648	0.226852	-1.421296	0.383787	120.129	116.097	119.988115	40	0.372547	-0.475477	0.475477	0.372547	1.571429	2	2	32.116866	10.46788	2.053645	-1.797612	1.746218	-2.1244	7.807348	-0.147315	1.645711	3.57792	98.353142	5.861807	3.418031	4.312458	3.180739	1.551636	2.184092	0.886443	1.202671	0.382143	0.669356	0.06763	0.202891	-0.51	27.977093	6.49	2.627699	2.218597	45.74148	5.106527	0	0	5.783245	0	5.969305	4.794537	4.794537	12.628789	0	0	0	0	5.752854	14.695602	24.381339	0	0	0	0	5.752854	0	0	0	0	0	12.628789	22.611931	9.589074	0	0	0	0	0	54.37	11.75255	9.589074	5.752854	0	0	0	0	0	12.628789	5.106527	0	3.424506	19.367546	7.783565	0	-2.520062	0	0	0	0	0.333333	7	1	3	0	0	0	0	0	0	3	2	4	2	0	0	0	0	-0.4301	26.4958	1	0	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C(C(=O)C(=O)O)S
97	12.648965	12.648965	0.030068	-5.565613	0.046603	849.643	807.307	849.157074	304	0.480708	-0.385538	0.480708	0.385538	1.074074	1.740741	2.388889	32.16658	9.868617	2.500169	-2.295614	2.608964	-2.46177	8.135774	-0.136583	3.603303	1.512501	1,838.051193	40.647689	29.151549	32.651327	24.91094	15.617879	21.124665	12.458502	17.793585	7.152629	11.062958	4.559176	8.112538	-2.7	129,987,117,283.29327	45.68766	18.959668	13.797475	311.188746	50.890809	36.259886	17.692941	16.929636	0	23.468091	32.521953	28.64708	4.310631	0	31.182464	19.923495	30.678179	19.541084	80.484193	69.141353	0	30.152612	5.41499	64.759537	37.789798	24.303765	0	16.367245	5.817863	0	35.229976	122.707369	50.697492	5.41499	40.343672	24.303765	0	11.163878	363.63	84.554972	57.865458	41.607352	5.752854	34.556729	19.923495	13.847474	0	34.419891	19.518025	61.980958	1.022153	87.021396	26.135382	5.097928	-1.132328	0	-5.445627	4.032625	-16.379154	0.615385	54	10	24	0	1	1	0	2	2	19	9	28	20	0	1	1	3	-0.3691	186.5291	0	2	2	1	0	4	0	0	0	0	3	3	0	4	2	1	0	0	0	0	0	0	1	2	1	0	0	1	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	1	1	CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C
98	11.210196	11.210196	0.141789	-0.977166	0.106711	683.074	612.514	682.532496	276	0.335193	-0.507663	0.507663	0.335193	0.48	0.78	1.08	16.365688	10.019583	2.068405	-2.051704	2.21365	-1.97057	5.876348	0.069643	3.037122	2.284112	1,430.28536	37.31298	33.26013	33.26013	23.759836	19.043186	19.043186	14.758306	14.758306	9.276991	9.276991	5.746607	5.746607	-3.59	23,957,995,075.81584	44.431547	26.250564	22.932039	306.627195	10.213055	5.749512	0	0	0	5.969305	0	4.794537	0	0	93.192997	182.388512	0	5.563451	15.007592	5.969305	0	0	0	158.625959	0	122.519001	5.749512	0	0	5.749512	0	16.18236	6.420822	0	168.126578	111.392098	0	0	57.53	5.969305	15.007592	11.312963	11.984273	77.049859	69.559214	6.066367	0	110.921796	0	0	0	11.210196	19.244783	12.425667	-0.835377	4.440295	34.996363	20.018073	0	0.510638	50	2	3	0	0	0	1	0	1	2	2	3	24	0	0	0	1	14.6846	219.1381	0	0	0	0	1	0	0	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	16	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	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C)C)C)C)C)C
99	10.047593	10.047593	0.12463	0.12463	0.568137	122.123	116.075	122.036779	46	0.149685	-0.507942	0.507942	0.149685	1.444444	2.222222	2.666667	16.25475	10.216724	1.877697	-1.887195	2.074654	-1.747421	5.747595	0.111799	1.881408	3.070761	217.911065	6.690234	4.742213	4.742213	4.325699	2.569351	2.569351	1.712838	1.712838	1.006293	1.006293	0.598102	0.598102	-1.31	126.054357	5.820039	2.306764	1.287705	52.752101	5.106527	12.035672	0	0	0	0	4.794537	0	0	0	12.132734	12.132734	5.563451	0	9.901065	6.286161	0	0	0	0	0	29.82892	5.749512	0	0	5.749512	0	11.392688	0	0	10.357989	24.265468	0	0	37.3	0	4.794537	5.749512	11.849612	0	12.132734	12.132734	0	0	5.106527	0	0	10.047593	8.785278	0.49537	0.12463	6.186296	0.694167	0	0	0	9	1	2	0	0	0	1	0	1	2	1	2	1	0	0	0	1	1.2047	33.4943	0	0	0	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	C1=CC(=CC(=C1)O)C=O

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