Datasets:

JoSw-14
/

chem-200-5200

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train · 201 rows

Unnamed: 0 int64 0 200	MaxAbsEStateIndex float64 2.32 15.4	MaxEStateIndex float64 2.32 15.4	MinAbsEStateIndex float64 0 1.34	MinEStateIndex float64 -5.13 1.34	qed float64 0.04 0.92	MolWt float64 75.1 1.29k	HeavyAtomMolWt float64 66 1.19k	ExactMolWt float64 75 1.29k	NumValenceElectrons int64 30 514	MaxPartialCharge float64 0.01 0.57 ⌀	MinPartialCharge float64 -0.76 -0.06 ⌀	MaxAbsPartialCharge float64 0.06 0.76 ⌀	MinAbsPartialCharge float64 0.01 0.5 ⌀	FpDensityMorgan1 float64 0.52 2	FpDensityMorgan2 float64 0.89 2.5	FpDensityMorgan3 float64 1.21 3.19	BCUT2D_MWHI float64 14.7 127 ⌀	BCUT2D_MWLOW float64 9.41 11.4 ⌀	BCUT2D_CHGHI float64 1.71 3.1 ⌀	BCUT2D_CHGLO float64 -2.64 -1.78 ⌀	BCUT2D_LOGPHI float64 1.34 2.9 ⌀	BCUT2D_LOGPLOW float64 -2.75 -1.61 ⌀	BCUT2D_MRHI float64 4.43 14.1 ⌀	BCUT2D_MRLOW float64 -0.87 1.51 ⌀	AvgIpc float64 1.3 3.9	BalabanJ float64 0 5.6	BertzCT float64 20.9 2.76k	Chi0 float64 4.28 66	Chi0n float64 2.56 53	Chi0v float64 2.56 53	Chi1 float64 2.27 42.3	Chi1n float64 1.03 31.8	Chi1v float64 1.03 31.8	Chi2n float64 0.51 28.4	Chi2v float64 0.51 28.4	Chi3n float64 0.14 22.2	Chi3v float64 0.14 22.2	Chi4n float64 0 17.2	Chi4v float64 0 17.2	HallKierAlpha float64 -7.61 1.28	Ipc float64 9.65 21,889,461,523,632B	Kappa1 float64 4.23 71.5	Kappa2 float64 1.54 32.7	Kappa3 float64 0.83 25.2	LabuteASA float64 29.1 524	PEOE_VSA1 float64 0 124	PEOE_VSA10 float64 0 110	PEOE_VSA11 float64 0 43.5	PEOE_VSA12 float64 0 35.4	PEOE_VSA13 float64 0 15.9	PEOE_VSA14 float64 0 154	PEOE_VSA2 float64 0 38.1	PEOE_VSA3 float64 0 19.9	PEOE_VSA4 float64 0 12.6	PEOE_VSA5 float64 0 23.1	PEOE_VSA6 float64 0 145	PEOE_VSA7 float64 0 110	PEOE_VSA8 float64 0 93.5	PEOE_VSA9 float64 0 66.6	SMR_VSA1 float64 0 128	SMR_VSA10 float64 0 78.6	SMR_VSA2 float64 0 9.56	SMR_VSA3 float64 0 40.5	SMR_VSA4 float64 0 45.3	SMR_VSA5 float64 0 274	SMR_VSA6 float64 0 55.7	SMR_VSA7 float64 0 191	SMR_VSA9 float64 0 51.4	SlogP_VSA1 float64 0 32.3	SlogP_VSA10 float64 0 18.3	SlogP_VSA11 float64 0 34.5	SlogP_VSA12 float64 0 54.5	SlogP_VSA2 float64 0 264	SlogP_VSA3 float64 0 61.8	SlogP_VSA4 float64 0 47.2	SlogP_VSA5 float64 0 163	SlogP_VSA6 float64 0 158	SlogP_VSA7 float64 0 10.6	SlogP_VSA8 float64 0 43.6	TPSA float64 0 431	EState_VSA1 float64 0 197	EState_VSA10 float64 0 80.8	EState_VSA11 float64 0 4.79	EState_VSA2 float64 0 70.4	EState_VSA3 float64 0 63.4	EState_VSA4 float64 0 92.9	EState_VSA5 float64 0 107	EState_VSA6 float64 0 72.8	EState_VSA7 float64 0 121	EState_VSA8 float64 0 82.5	EState_VSA9 float64 0 47.4	VSA_EState1 float64 0 61.8	VSA_EState10 float64 -5.13 13.3	VSA_EState2 float64 0 87.4	VSA_EState3 float64 0 148	VSA_EState4 float64 -15.22 23.6	VSA_EState5 float64 -10.09 8.9	VSA_EState6 float64 -5.14 45.9	VSA_EState7 float64 -30.29 34.3	VSA_EState8 float64 -1.64 19.6	VSA_EState9 float64 -4.73 9.24	FractionCSP3 float64 0 1	HeavyAtomCount int64 5 90	NHOHCount int64 0 15	NOCount int64 0 28	NumAliphaticCarbocycles int64 0 4	NumAliphaticHeterocycles int64 0 5	NumAliphaticRings int64 0 9	NumAromaticCarbocycles int64 0 6	NumAromaticHeterocycles int64 0 4	NumAromaticRings int64 0 8	NumHAcceptors int64 0 26	NumHDonors int64 0 15	NumHeteroatoms int64 1 28	NumRotatableBonds int64 0 35	NumSaturatedCarbocycles int64 0 4	NumSaturatedHeterocycles int64 0 5	NumSaturatedRings int64 0 8	RingCount int64 0 9	MolLogP float64 -6.65 11.5	MolMR float64 16.9 309	fr_Al_COO int64 0 4	fr_Al_OH int64 0 13	fr_Al_OH_noTert int64 0 13	fr_ArN int64 0 2	fr_Ar_COO int64 0 2	fr_Ar_N int64 0 6	fr_Ar_NH int64 0 6	fr_Ar_OH int64 0 5	fr_COO int64 0 4	fr_COO2 int64 0 4	fr_C_O int64 0 7	fr_C_O_noCOO int64 0 6	fr_HOCCN int64 0 1	fr_Imine int64 0 1	fr_NH0 int64 0 6	fr_NH1 int64 0 8	fr_NH2 int64 0 4	fr_N_O int64 0 2	fr_Ndealkylation1 int64 0 1	fr_Ndealkylation2 int64 0 1	fr_Nhpyrrole int64 0 6	fr_SH int64 0 1	fr_alkyl_carbamate int64 0 1	fr_alkyl_halide int64 0 3	fr_allylic_oxid int64 0 9	fr_amide int64 0 6	fr_amidine int64 0 1	fr_aniline int64 0 3	fr_aryl_methyl int64 0 2	fr_azide int64 0 1	fr_barbitur int64 0 1	fr_benzene int64 0 6	fr_bicyclic int64 0 15	fr_diazo int64 0 1	fr_epoxide int64 0 1	fr_ester int64 0 4	fr_ether int64 0 10	fr_guanido int64 0 1	fr_halogen int64 0 3	fr_hdrzine int64 0 1	fr_imidazole int64 0 2	fr_imide int64 0 2	fr_ketone int64 0 6	fr_ketone_Topliss int64 0 6	fr_lactone int64 0 1	fr_methoxy int64 0 6	fr_morpholine int64 0 1	fr_nitrile int64 0 1	fr_nitro int64 0 1	fr_nitro_arom int64 0 1	fr_nitro_arom_nonortho int64 0 1	fr_nitroso int64 0 2	fr_oxazole int64 0 1	fr_oxime int64 0 2	fr_para_hydroxylation int64 0 4	fr_phenol int64 0 5	fr_phenol_noOrthoHbond int64 0 5	fr_piperdine int64 0 3	fr_piperzine int64 0 1	fr_priamide int64 0 1	fr_pyridine int64 0 2	fr_quatN int64 0 1	fr_sulfide int64 0 1	fr_sulfonamd int64 0 1	fr_sulfone int64 0 1	fr_term_acetylene int64 0 1	fr_thiazole int64 0 2	fr_thiophene int64 0 1	fr_unbrch_alkane int64 0 15	fr_urea int64 0 1	SMILE stringlengths 7 171
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115	10.477208	10.477208	0.103091	-1.145301	0.650345	195.174	186.102	195.053158	74	0.335179	-0.479831	0.479831	0.335179	1.142857	1.642857	2	16.369834	10.06013	2.136643	-2.055251	2.111663	-2.200557	5.87371	-0.138198	2.163963	2.935129	357.579633	10.715178	7.175025	7.175025	6.519745	3.837513	3.837513	2.74307	2.74307	1.782803	1.782803	0.97561	0.97561	-1.88	1,211.819155	10.202508	3.885602	2.079286	79.777632	15.946722	6.041841	0	0	0	11.938611	4.794537	4.794537	0	0	12.132734	17.696186	0	5.563451	19.802129	11.938611	0	0	5.733667	6.041841	0	35.392371	0	5.733667	0	0	0	22.151665	4.794537	0	21.963281	24.265468	0	0	100.62	17.980451	9.589074	0	5.563451	5.563451	0	24.265468	0	0	0	15.946722	0	0	20.945593	17.148519	5.7974	-2.200443	4.30893	0	0	0	0.111111	14	4	5	0	0	0	1	0	1	3	3	5	3	0	0	0	1	0.4692	47.9655	1	0	0	0	1	0	0	0	2	2	2	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	C1=CC(=CC=C1C(C(=O)O)N)C(=O)O
116	12.175585	12.175585	0.070369	-0.585784	0.791985	333.215	315.071	332.069448	116	0.258505	-0.505396	0.505396	0.258505	1.380952	2	2.571429	35.496836	10.122364	2.257356	-2.226846	2.390232	-2.395982	6.370906	0.093563	2.904197	2.106711	525.260924	15.56855	11.696052	13.20791	9.951596	6.874464	7.630393	5.047093	5.861493	3.810057	4.386287	2.655557	3.118605	-1.17	57,691.878643	16.204843	6.727388	3.362002	133.011327	15.529843	5.563451	11.499024	0	5.90718	0	9.694447	0	0	0	30.125617	31.997523	12.586597	10.045267	15.007592	29.10906	0	10.216698	0	25.807221	19.634269	21.675085	11.499024	5.316789	0	11.499024	23.20188	46.696254	0	0	30.123369	6.066367	10.045267	0	72.8	17.406203	15.007592	0	21.650559	6.544756	25.931156	6.066367	0	0	17.140436	23.20188	0	11.548516	14.458268	22.265748	-0.283754	-1.512013	1.470613	2.121286	4.486891	0	0.5	21	3	5	0	1	1	1	0	1	4	3	7	4	0	1	1	2	2.6187	82.3938	0	0	0	0	0	0	0	2	0	0	1	1	0	0	1	1	0	0	1	1	0	0	0	0	0	1	0	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	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2O)Cl)Cl)O
117	9.623061	9.623061	0.028843	0.028843	0.869406	249.31	230.158	249.136493	98	0.125024	-0.50795	0.50795	0.125024	1.444444	2.333333	3.166667	16.513589	9.957321	2.378923	-2.435979	2.395851	-2.515387	5.429541	-0.095641	2.390282	1.907875	433.047323	12.535169	10.633209	10.633209	8.792025	6.606835	6.606835	4.927841	4.927841	3.71471	3.71471	2.884796	2.884796	-1.26	19,504.704347	11.809343	4.782741	1.953742	107.120436	14.580253	24.209872	0	0	0	0	4.89991	0	0	0	6.923737	31.164679	12.108208	12.648723	14.580253	0	0	4.89991	0	25.490366	26.303277	23.762553	11.499024	4.736863	0	11.499024	0	42.351555	4.736863	0	25.011977	18.199101	0	0	41.93	0	5.106527	0	17.895319	6.606882	37.43018	0	12.132734	6.066367	11.823647	9.473726	11.698863	0	2.431701	9.623061	0.978753	1.112605	5.517741	1.163879	5.640063	0	0.571429	18	1	4	0	2	2	1	0	1	4	1	4	2	0	1	1	3	1.9365	67.9468	0	0	0	0	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	3	0	0	0	2	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	CCCN1CCOC2C1COC3=C2C=C(C=C3)O
118	12.414474	12.414474	0.020371	-0.442868	0.859851	347.242	327.082	346.085098	122	0.258513	-0.505396	0.505396	0.258513	1.5	2.227273	2.863636	35.496836	10.120232	2.26282	-2.228996	2.397552	-2.396728	6.371544	0.093523	2.951539	2.156818	566.208808	16.275656	12.657087	14.168945	10.489601	7.263229	8.019158	5.231735	6.046135	3.995133	4.564001	2.843271	3.383471	-1.17	97,598.554871	17.188074	7.397352	3.421191	139.69558	15.160179	5.563451	11.499024	0	5.90718	0	9.694447	0	0	0	30.125617	31.997523	12.586597	17.155064	14.637928	29.10906	0	10.216698	0	25.807221	26.744067	21.675085	11.499024	10.053652	0	11.499024	23.20188	48.699524	0	0	30.123369	6.066367	10.045267	0	61.8	5.90718	9.901065	0	27.107742	12.586597	25.931156	13.176165	0	0	17.140436	27.938743	5.125356	11.901739	14.736219	13.096895	-0.02681	-0.638217	1.667467	2.18004	4.62286	1.390006	0.533333	22	2	5	0	1	1	1	0	1	4	2	7	5	0	1	1	2	2.9217	87.281	0	0	0	0	0	0	0	1	0	0	1	1	0	0	1	1	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	2	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O
119	8.93621	8.93621	0.614444	0.614444	0.794323	228.339	208.179	228.162649	90	0.099119	-0.30274	0.30274	0.099119	1.470588	2.352941	3.117647	15.123002	9.895544	2.201308	-2.323412	2.268195	-2.343502	5.342778	0.208138	2.395058	2.078881	403.628001	12.087576	10.523819	10.523819	8.33003	6.555936	6.555936	4.877026	4.877026	3.532479	3.532479	2.709087	2.709087	-1.33	10,102.35364	12.13551	5.837801	3.075849	103.862464	4.89991	0	0	0	0	0	0	0	5.261892	0	19.056471	55.966069	6.544756	11.632673	0	0	5.261892	4.89991	0	32.104108	19.634269	35.392371	6.069221	0	0	0	0	24.534179	0	11.331113	43.231011	24.265468	0	0	27.03	0	0	0	0	5.917906	12.108208	37.915429	0	12.132734	30.025602	5.261892	0	0	2.548824	8.93621	2.12497	0.614444	10.344144	3.765376	5.832697	0	0.533333	17	0	2	0	1	1	1	0	1	2	0	2	3	0	1	1	2	3.14768	69.863	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	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	1	0	0	0	0	0	0	0	0	0	0	0	0	CCCN1CCCC(C1)C2=CC=CC(=C2)C#N
120	12.376202	12.376202	0.022019	-0.286279	0.739488	404.248	383.08	404.059691	116	0.258437	-0.505854	0.505854	0.258437	1.571429	2.333333	3	126.912704	10.124602	2.249173	-2.227905	2.316447	-2.396735	14.111949	0.093508	2.944287	2.083236	521.885348	15.405413	12.356473	14.513971	10.078917	7.15758	8.23633	5.107919	6.27011	3.940933	4.811419	2.778291	3.227769	-1.02	67,589.053282	16.352228	7.305986	3.601537	138.350886	15.160179	17.062475	0	0	5.90718	0	9.694447	0	0	0	6.923737	60.654761	12.586597	10.67998	14.637928	28.49805	0	10.216698	0	25.807221	26.744067	21.266368	11.499024	10.053652	0	11.499024	22.590871	48.699524	0	3.570182	30.123369	12.132734	0	0	61.8	0	9.901065	0	17.220143	21.906291	19.510334	13.530619	12.132734	22.590871	17.140436	4.736863	5.815712	1.998314	14.743384	13.035319	0.213375	0.084467	3.80638	2.273557	4.821907	1.494252	0.533333	21	2	5	0	1	1	1	0	1	4	2	6	5	0	1	1	2	2.2195	89.978	0	0	0	0	0	0	0	1	0	0	1	1	0	0	1	1	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2O)I)OC
121	4.740195	4.740195	0.348056	0.348056	0.787238	283.194	272.106	281.982631	78	0.159539	-0.348133	0.348133	0.159539	1.333333	2.133333	2.866667	79.918731	10.089325	2.29339	-2.121587	2.319429	-2.212986	9.102995	0.463928	2.777909	1.848408	401.553878	10.250712	8.188712	10.591205	7.3265	5.03794	6.816537	3.7735	5.751247	2.777265	4.314436	1.970116	3.27887	-0.48	6,000.28323	9.725231	3.830987	1.805965	101.890265	4.89991	0	5.167652	0	0	0	4.992405	0	0	0	39.824563	17.696186	23.315086	6.041841	0	32.859481	0	4.89991	4.992405	6.041841	18.842366	34.301639	0	0	0	0	27.691829	28.909928	0	0	11.605292	33.730593	0	0	15.6	0	0	0	0	6.041841	17.562232	16.483957	0	11.761885	45.095322	4.992405	1.131273	5.333436	7.126482	1.238814	1.320093	1.200289	8.843568	0	2.222712	0	0.363636	15	0	2	0	2	2	1	0	1	3	0	4	1	0	1	1	3	2.9086	68.349	0	0	0	0	0	0	0	0	0	0	0	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	C1CSC2=NC(CN21)C3=CC=C(C=C3)Br
122	13.750929	13.750929	0.163164	-0.163164	0.88034	265.372	241.18	265.184193	106	0.126443	-0.507661	0.507661	0.126443	1.210526	1.894737	2.526316	19.142191	9.860106	2.265473	-2.348883	2.322642	-2.400776	5.420448	0.177823	2.423821	2.182478	427.002264	13.828063	11.95419	11.95419	9.168234	7.401744	7.401744	5.45621	5.45621	4.054636	4.054636	3.161783	3.161783	-1.09	21,632.599636	14.321871	6.376012	3.084602	114.794596	10.006437	11.566733	0	0	0	0	0	4.390415	0	0	13.847474	62.889807	11.605292	0	9.496942	0	0	4.89991	0	51.993423	13.089513	29.076858	5.749512	0	4.390415	5.749512	0	29.137791	12.841643	5.817221	44.236842	12.132734	0	0	23.47	0	9.496942	0	11.566733	6.041841	56.320524	12.132734	0	0	18.747384	0	13.750929	0	2.493338	9.954962	1.553382	0.095213	3.310485	4.785161	6.556529	0	0.625	19	1	2	1	0	1	1	0	1	2	1	3	5	0	0	0	2	3.5106	76.0328	0	0	0	0	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	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	0	0	0	0	CCCN(CCC)C1CCC2=C(C=CC(=C2C1)O)F
123	11.057029	11.057029	0.175648	-1.205463	0.517324	199.166	190.094	199.059306	76	0.327874	-0.480036	0.480036	0.327874	1.642857	2.285714	2.785714	16.367771	10.30002	2.11846	-2.0701	1.834289	-2.393459	5.724066	-0.13838	2.09103	2.931596	446.738396	10.715178	7.13568	7.13568	6.502908	3.786278	3.786278	2.707234	2.707234	1.607439	1.607439	0.878002	0.878002	-1.89	1,093.6085	10.192576	3.878969	2.297558	77.794188	10.840195	6.041841	0	0	5.559267	11.659049	19.140153	4.794537	0	0	0	0	12.263211	6.544756	9.901065	5.969305	0	9.551078	5.733667	12.586597	0	33.101295	0	16.982678	0	0	0	26.668752	11.339294	0	0	21.852285	0	0	118.18	23.260156	14.383612	0	6.544756	0	10.633467	6.196844	0	4.983979	0	10.840195	1.027963	0	34.058711	8.476488	3.999861	-1.205463	-0.046959	1.19838	-0.175648	0	0.285714	14	4	7	0	0	0	0	1	1	5	3	7	3	0	0	0	1	-2.0515	46.9339	1	0	0	0	0	2	1	0	1	1	1	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CN(C(=O)NC1=O)CC(C(=O)O)N
124	12.562169	12.562169	0.447995	-1.491077	0.367754	396.447	376.287	396.077341	142	0.407053	-0.479678	0.479678	0.407053	0.96	1.4	1.76	32.173381	9.988562	2.4354	-2.334162	2.314127	-2.613258	7.99105	-0.1425	2.482648	5.603012	541.556722	19.836499	14.262328	15.895321	11.423087	6.818948	8.365741	5.887315	8.655004	3.178816	4.740407	1.787835	2.708569	-1.89	101,905.264642	23.11	9.556186	6.857375	152.152123	20.476968	12.083682	0	5.90718	0	12.062545	4.794537	9.589074	0	9.81413	0	27.694949	33.060222	16.603842	24.227002	41.865571	0	10.633577	9.164376	49.272675	7.109798	9.81413	0	10.633577	4.794537	0	23.895846	51.763777	14.325937	9.81413	27.694949	9.164376	0	0	163.59	39.547452	29.304269	0	0	23.895846	7.109798	27.694949	0	0	24.534817	0	7.226448	0.94089	56.575802	13.834436	0	-2.288136	-2.829512	-0.949266	5.741351	1.08132	0.75	25	3	11	0	0	0	0	0	0	10	3	13	10	0	0	0	0	1.6668	93.8252	1	0	0	0	0	0	0	0	1	1	3	2	0	0	2	2	0	0	0	0	0	0	1	0	0	2	0	0	0	0	0	0	0	0	0	0	1	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	0	0	0	0	0	0	0	0	CC(C)(C(C(=O)NC(C(=O)O)C(C)(C)SN=O)NC(=O)OC)SN=O
125	12.726539	12.726539	1.061535	-2.058449	0.294337	314.522	287.306	314.096165	104	0.243406	-0.28855	0.28855	0.243406	0.705882	1	1.235294	33.378901	10.387007	2.228213	-2.154218	2.776475	-1.816355	9.142088	0.600919	2.30207	3.998983	178.643209	12.985281	11.444168	14.788085	8.181981	6.717642	13.196622	4.007545	15.933307	2.241876	14.785624	1.073875	13.104187	1.28	4,567.307267	18.28	12.320788	10.853664	119.658298	0	0	0	4.747488	0	0	4.565048	0	0	0	74.178851	19.262465	17.258561	0	4.565048	38.892663	0	0	0	59.296141	17.258561	0	0	0	0	0	38.892663	17.258561	4.565048	0	59.296141	0	0	0	17.07	4.747488	4.565048	0	0	0	17.258561	38.52493	34.145174	0	20.771212	0	10.66809	5.19237	0	0	0	3.184606	0	7.177338	6.583151	0	1	17	0	1	0	0	0	0	0	0	4	0	5	12	0	0	0	0	6.6944	89.7045	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	CCCCSP(=O)(SCCCC)SCCCC
126	8.018519	8.018519	0.060185	-0.060185	0.433755	75.111	66.039	75.068414	32	0.057932	-0.394776	0.394776	0.057932	2	2.2	2.2	16.2518	10.408392	1.807541	-1.908439	1.621936	-2.18205	4.429167	0.273482	1.378783	2.539539	20.854753	4.284457	3.309021	3.309021	2.270056	1.63516	1.63516	1.159858	1.159858	0.287983	0.287983	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	6.041841	6.606882	5.106527	0	0	0	5.733667	12.965578	6.606882	0	0	5.733667	0	0	0	17.75525	0	0	6.923737	0	0	0	46.25	0	0	0	12.648723	0	0	0	6.923737	0	0	10.840195	0	0	0	8.018519	5.041667	0	-0.060185	0	1.833333	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	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	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(CO)N
127	11.028225	11.028225	0.12225	-2.269293	0.736924	240.328	224.2	240.093249	88	0.307242	-0.480995	0.480995	0.307242	1.375	1.9375	2.375	32.221016	10.014189	2.193081	-2.134187	2.113363	-2.236566	7.92249	-0.140411	2.158643	2.77378	454.132724	12.181798	9.142025	9.958522	7.382829	4.902311	7.112655	3.979211	6.487866	2.208685	3.277721	1.518504	2.58367	-1.36	2,581.73702	12.708306	5.115512	4.439868	95.72343	5.106527	0	0	0	0	5.969305	14.353694	0	0	0	39.952607	11.984273	12.008623	5.917906	9.901065	15.590077	9.559156	0	5.917906	6.420822	12.008623	35.895287	0	0	0	0	0	23.084455	20.83613	15.477062	5.563451	30.331835	0	0	85	21.507983	4.794537	0	5.752854	6.420822	5.563451	6.255769	0	30.331835	0	14.665684	15.016102	0	11.028225	9.044562	0.943102	-1.4199	9.347226	1.89331	0	-2.269293	0.363636	16	3	4	0	0	0	1	0	1	3	3	5	5	0	0	0	1	2.23844	64.8672	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	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	CS(=N)(=N)CC(CC1=CC=CC=C1)C(=O)O
128	2.324337	2.324337	1.338056	1.338056	0.586833	218.037	210.981	217.959248	42	0.015904	-0.061931	0.061931	0.015904	1.25	1.875	2.25	126.912704	10.243259	1.85394	-1.910663	2.077007	-1.73519	14.111929	1.429859	1.768177	3.134862	160.496629	5.983128	4.687366	6.844864	3.80453	2.516333	3.595082	1.749184	2.911375	1.076605	2.286971	0.550986	0.938383	-0.05	72.495266	6.075786	2.485264	1.215904	63.058183	0	0	0	0	0	0	0	0	0	0	18.199101	41.144426	3.570182	0	0	22.590871	0	0	0	6.923737	0	33.399102	0	0	0	0	22.590871	0	0	10.493919	5.563451	24.265468	0	0	0	0	0	0	0	0	0	9.133634	0	0	53.780076	0	1.338056	2.324337	0	0	1.354722	0	8.323348	0	2.11287	0	0.142857	8	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	1	2.59962	43.896	0	0	0	0	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	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1=CC=CC=C1I
129	10.747536	10.747536	0.028159	-1.240067	0.224069	419.419	402.283	419.089954	152	0.268943	-0.393567	0.393567	0.268943	1.172414	1.931034	2.586207	32.166546	10.128588	2.435274	-2.159573	2.3308	-2.326294	7.982272	-0.384446	3.279969	1.553976	1,028.830312	20.543241	14.898418	15.714915	13.990402	8.654175	9.639774	6.443964	7.408012	4.639221	5.689087	3.097715	3.995936	-2.64	5,613,732.13354	19.666714	8.004335	3.675566	167.704391	20.056445	35.18188	11.875078	0	5.687386	0	14.681418	14.951936	0	0	23.894619	5.563451	17.885588	17.857513	24.979756	28.613149	0	19.519035	0	35.318614	6.606882	52.597878	0	0	5.687386	0	11.761885	64.68071	10.489717	10.114318	11.791353	41.946068	0	11.163878	156.66	36.069993	25.4339	0	5.687386	21.942692	5.563451	41.116359	12.132734	0	14.951936	4.736863	7.034526	1.390036	23.070597	40.820503	1.827643	0.518672	6.256265	-1.494314	-0.423929	0	0.352941	29	3	11	0	1	1	1	2	3	11	3	12	6	0	1	1	4	0.6383	100.9898	0	3	3	0	0	4	0	0	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)[N+](=O)[O-]
130	10.488017	10.488017	0.270294	-1.012322	0.431571	270.379	256.267	270.04967	92	0.320847	-0.480064	0.480064	0.320847	1.470588	2.117647	2.705882	32.19787	10.212387	2.111518	-2.043934	2.10785	-2.321936	8.319591	-0.137426	2.340995	2.374935	395.717721	12.673362	9.113803	10.824727	8.092224	4.978465	6.411277	3.340135	5.075015	1.948905	3.390706	1.023584	1.944945	-0.98	6,058.496277	14.082422	7.366103	5.762706	109.725259	10.840195	10.41759	0	0	0	5.969305	9.786942	0	0	12.628789	42.09372	5.563451	5.752854	6.544756	9.901065	34.735728	0	0	10.726072	12.586597	5.752854	35.895287	0	5.733667	0	0	24.390674	27.246276	11.339294	0	5.563451	35.32424	0	0	75.68	12.011146	4.794537	0	5.752854	10.920505	5.563451	11.761885	0	30.331835	17.621194	10.840195	0.546808	5.408321	14.709033	8.599646	6.448081	-0.742028	8.882337	0	0.536689	0	0.272727	17	3	4	0	0	0	1	0	1	4	3	6	5	0	0	0	1	1.6175	74.6362	1	0	0	0	0	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	C1=CC=C(C=C1)CN=C(S)SCC(C(=O)O)N
131	12.284333	12.284333	0.036978	-1.275122	0.11059	466.476	444.3	466.127068	172	0.322471	-0.480086	0.480086	0.322471	1.15625	1.8125	2.375	32.166493	10.134224	2.226327	-2.1779	2.152104	-2.492641	7.995696	-0.138632	2.75052	2.669745	901.584406	24.095647	16.762544	17.57904	15.133137	9.170227	10.324928	6.38967	7.419927	3.9323	4.967649	2.263836	3.204159	-3.61	5,827,472.076214	26.425224	13.644571	9.930565	185.903234	26.580299	18.628438	5.783245	11.814359	0	11.938611	23.972686	0	11.761885	0	29.379718	11.951951	28.336225	5.752854	34.185741	46.985486	0	10.633577	10.847918	24.925325	18.050464	40.27176	0	16.367245	5.687386	0	11.761885	69.883415	19.178149	0	23.199632	29.379718	0	10.442841	224.65	42.381408	23.972686	0	30.130595	11.250838	11.761885	24.265468	0	0	20.659539	21.477851	0	1.039326	60.609773	25.411387	14.429119	-4.294249	3.53121	-0.403368	-0.656531	0	0.388889	32	6	13	0	0	0	1	0	1	8	5	14	14	0	0	0	1	0.422	114.3249	2	0	0	0	0	0	0	0	2	2	5	3	0	0	3	2	1	0	0	0	0	0	0	0	0	2	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	C1=CC(=CC=C1C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N=[N+]=[N-]
132	12.294538	12.294538	0.028155	-1.272571	0.118083	467.484	444.3	467.134344	172	0.322471	-0.480086	0.480086	0.322471	1.125	1.78125	2.34375	32.166493	10.133676	2.226865	-2.177846	2.131479	-2.492642	7.995696	-0.138632	2.75052	2.653738	886.79975	24.095647	16.81533	17.631826	15.133137	9.220227	10.374928	6.442507	7.472763	3.968804	5.004152	2.286598	3.226921	-3.7	5,827,472.076214	26.335336	13.572395	9.869535	186.249761	26.580299	24.315824	5.783245	11.814359	5.392851	17.023586	23.972686	0	11.761885	0	0	36.112081	17.737127	5.752854	34.185741	46.985486	5.392851	10.633577	5.733667	24.925325	23.476255	34.913895	0	21.793036	5.687386	0	11.761885	69.883415	19.178149	5.392851	23.199632	24.265468	0	5.084975	216.07	42.381408	23.972686	0	30.130595	11.250838	11.761885	24.265468	0	0	21.144344	21.339574	0	1.047138	57.992733	33.226867	8.491191	-4.251875	3.712043	-0.397859	-0.653572	0	0.388889	32	7	13	0	0	0	1	0	1	9	6	14	14	0	0	0	1	-0.33982	114.2256	2	0	0	0	0	0	0	0	2	2	5	3	0	0	2	3	1	0	0	0	0	0	0	0	0	2	0	1	0	0	0	1	0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	C1=CC(=CC=C1C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N[N+]#N
133	12.195253	12.195253	0.05416	-1.252588	0.199346	442.45	420.274	442.115835	164	0.322471	-0.480086	0.480086	0.322471	1.166667	1.8	2.333333	32.166493	10.136025	2.221496	-2.179333	2.171963	-2.491713	7.981194	-0.384448	2.691016	2.642292	786.467769	22.681434	15.776365	16.592861	14.095132	8.681252	9.835952	6.153734	7.18399	3.76556	4.872053	2.153916	3.17033	-3.19	2,105,698.221659	24.8473	12.388904	9.338095	174.896023	26.580299	18.628438	0	11.814359	5.687386	11.938611	29.292467	0	11.761885	0	12.132734	11.984273	30.059263	4.923311	34.314515	41.202241	0	10.633577	5.733667	30.678179	12.29761	39.943238	0	16.367245	5.687386	0	11.761885	63.270628	24.931002	10.114318	18.405095	24.265468	0	0	201.96	47.304719	29.292467	0	24.281883	5.752854	5.563451	23.894619	12.132734	0	10.633577	15.946722	0	1.250919	55.718519	32.716969	6.044163	-3.320564	3.556386	-0.343486	-0.622905	0	0.411765	30	6	12	0	0	0	1	0	1	8	5	13	13	0	0	0	1	-0.2943	106.6798	2	0	0	0	0	0	0	0	2	2	4	2	0	0	1	2	1	0	0	0	0	0	0	0	0	2	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	C1=CC(=CC=C1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
134	10.813336	10.813336	0.217762	-1.159013	0.297811	400.461	376.269	400.152889	150	0.319998	-0.480086	0.480086	0.319998	1.37037	2.111111	2.814815	32.215752	10.136167	2.440046	-2.226038	2.356222	-2.338434	8.159856	-0.138055	3.168129	1.681685	819.091449	19.714814	14.711678	15.606105	12.790601	8.407804	10.567142	6.624894	9.149381	4.629078	6.633956	3.04751	4.865462	-1.99	1,252,386.909919	19.762817	7.94124	3.987346	157.263437	31.52378	30.093794	17.692941	0	0	5.969305	20.256618	14.951936	0	0	0	18.429444	5.752854	12.431286	24.850982	33.846027	0	19.519035	5.733667	37.002463	23.495144	12.65464	0	11.467335	5.817863	0	10.894981	82.923139	9.5314	0	12.648723	12.65464	0	11.163878	182.63	47.445927	15.007592	0	5.817863	29.090407	0	17.22174	0	6.255769	14.951936	21.310725	7.420925	0	22.961503	29.695573	12.107453	0.336207	-0.897996	1.404483	0	-0.62074	0.6	27	7	11	0	1	1	0	2	2	10	6	12	7	0	1	1	3	-1.5393	100.5312	1	2	2	1	0	4	0	0	1	1	1	0	0	0	4	0	2	0	0	0	0	1	0	0	0	0	0	1	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	0	0	0	0	0	0	0	0	0	0	0	0	0	CS(CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
135	10.706409	10.706409	0.024733	-1.147531	0.252016	431.311	411.151	432.066039	142	null	null	null	null	1.346154	2.115385	2.846154	null	null	null	null	null	null	null	null	3.151609	1.638365	788.273173	18.844571	13.672713	15.385785	12.396755	7.905485	10.328135	5.937566	8.349997	4.170946	6.454938	2.686194	4.984259	-1.820519	865,189.292816	18.955372	7.822515	3.654117	154.087902	0	0	0	0	0	154.040764	0	0	0	0	0	0	0	0	24.850982	37.907824	0	19.519035	5.733667	47.640947	5.733667	12.65464	0	11.467335	5.817863	0	0	80.118441	9.5314	0	12.648723	12.65464	10.638484	11.163878	182.63	36.550946	15.007592	0	20.774641	28.223183	0	17.22174	0	0	14.951936	21.310725	7.345043	0.024733	22.814362	30.574417	12.029557	-0.807293	-0.882325	-0.515161	0	0	0.571429	26	7	11	0	1	1	0	2	2	10	5	12	7	0	1	1	3	-1.6295	91.2552	1	2	2	1	0	4	0	0	1	1	1	0	0	0	4	0	2	0	0	0	0	0	0	0	0	0	0	1	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	0	0	0	0	0	0	0	0	0	0	0	1	0	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)C[Se]CCC(C(=O)O)N)O)O)N
136	10.69811	10.69811	0.210831	-1.284365	0.34497	398.445	376.269	398.137239	148	0.167139	-0.548449	0.548449	0.167139	1.407407	2.148148	2.851852	32.215752	10.136167	2.461531	-2.162095	2.322216	-2.430127	7.957249	-0.307034	3.168129	1.681685	819.091449	19.714814	14.633748	15.450244	12.790601	8.294251	10.265448	6.495714	8.800245	4.527289	6.357483	2.962688	4.622243	-1.99	1,252,386.909919	19.762817	7.94124	3.987346	157.263437	36.318317	41.661627	17.692941	0	0	0	4.5671	14.951936	0	0	0	10.894981	12.462662	18.552395	24.850982	33.846027	0	19.519035	5.733667	37.002463	23.495144	12.65464	0	16.573862	5.817863	0	0	77.816612	20.426381	0	12.648723	12.65464	0	11.163878	185.46	36.550946	20.114119	0	23.133665	22.669585	0	17.22174	0	6.255769	14.951936	16.204198	7.38694	0	22.823887	31.506547	12.014902	-0.061132	-1.018366	1.165635	0	-0.262857	0.6	27	6	11	0	1	1	0	2	2	11	4	12	7	0	1	1	3	-3.2569	96.2814	1	2	2	1	0	4	0	0	1	1	1	1	0	0	4	0	2	0	0	0	0	0	0	0	0	0	0	1	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	0	0	0	0	0	0	0	0	0	0	0	0	0	C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
137	12.150597	12.150597	0.067669	-1.211141	0.324118	397.453	374.269	397.130756	148	0.322471	-0.480086	0.480086	0.322471	1.111111	1.777778	2.37037	32.166493	10.136031	2.219863	-2.179287	2.128874	-2.491712	7.981191	-0.13863	2.635371	2.575223	655.328644	20.23384	14.590005	15.406501	12.790601	8.181813	9.336513	5.715775	6.746032	3.461226	4.567719	2.014263	3.030676	-2.59	602,962.417102	22.450967	11.916515	9.613506	160.243047	26.580299	18.628438	0	11.814359	0	11.938611	19.178149	0	11.761885	0	30.331835	11.984273	17.926529	0	29.391204	35.514855	0	10.633577	5.733667	30.678179	12.29761	35.895287	0	16.367245	0	0	11.761885	58.347316	24.931002	0	18.405095	30.331835	0	0	158.82	42.381408	19.178149	0	18.594497	5.752854	5.563451	11.761885	0	30.331835	10.633577	15.946722	0	1.40652	45.441345	22.14475	6.399967	-2.702312	7.421076	-0.220914	-0.557099	0	0.411765	27	6	9	0	0	0	1	0	1	6	5	10	12	0	0	0	1	-0.2025	100.0254	2	0	0	0	0	0	0	0	2	2	4	2	0	0	0	2	1	0	0	0	0	0	0	0	0	2	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	C1=CC=C(C=C1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
138	6.98437	6.98437	0.174864	0.174864	0.51975	166.249	156.169	166.056469	58	0.150878	-0.378707	0.378707	0.150878	1.363636	2	2.545455	32.166576	10.240047	1.918514	-1.970107	2.093416	-2.030251	8.125087	1.416456	2.029239	2.453019	233.107191	8.104448	6.079457	6.895953	5.287694	3.295711	4.28131	2.138524	3.155701	1.237162	2.025837	0.73532	1.249939	-0.96	349.029098	8.139602	4.031137	3.090728	70.309639	5.733667	0	5.167652	0	0	0	5.409284	0	0	0	42.09372	5.563451	5.752854	0	0	16.929537	5.409284	0	5.733667	5.752854	0	35.895287	0	5.733667	0	0	11.761885	5.167652	5.752854	5.409284	5.563451	30.331835	0	0	49.87	0	0	0	5.167652	0	5.752854	17.325336	0	30.331835	0	11.142951	0	1.345463	0	7.159234	6.388114	0.78787	9.985985	0	0	0	0.125	11	3	2	0	0	0	1	0	1	2	2	3	2	0	0	0	1	1.81327	49.6511	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	C1=CC=C(C=C1)CSC(=N)N
139	6.635046	6.635046	0.206019	0.206019	0.378489	104.178	96.114	104.040819	36	0.150539	-0.378717	0.378717	0.150539	2	2.5	2.5	32.166575	10.98467	1.788674	-1.852399	1.921765	-2.024331	8.131492	1.486783	1.348588	2.831257	52.754888	4.991564	3.692705	4.509202	2.770056	1.738581	2.72418	0.797263	2.103115	0.29984	0.899519	0.155502	0.466506	-0.18	14.834467	5.82	3.027469	3.82	41.617487	5.733667	0	5.167652	0	0	0	5.409284	0	0	0	18.685622	5.752854	0	0	0	16.929537	5.409284	0	5.733667	6.923737	5.752854	0	0	5.733667	0	0	11.761885	10.920505	0	5.409284	6.923737	0	0	0	49.87	0	0	0	5.167652	0	5.752854	11.761885	0	6.923737	0	11.142951	0	1.347222	0	6.841065	4.949213	0.898148	0	0	1.964352	0	0.666667	6	3	2	0	0	0	0	0	0	2	2	3	1	0	0	0	0	0.63297	30.0461	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	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	CCSC(=N)N
140	12.086798	12.086798	0.064278	-1.169442	0.233873	392.498	362.258	392.184983	150	0.361835	-0.47993	0.47993	0.361835	1.115385	1.807692	2.384615	32.166492	10.136032	2.227117	-2.1766	2.094567	-2.646713	7.988626	-0.40829	2.586449	4.455515	474.901434	19.949383	15.161437	15.977934	12.272963	8.699598	9.854298	5.941054	7.090884	3.561402	4.707788	1.996213	3.041538	-1.81	263,393.659039	24.19	14.368956	12.538023	157.010664	26.580299	12.586597	6.041841	11.814359	0	11.938611	14.383612	4.794537	11.761885	0	26.186202	12.173675	18.594497	0	35.124871	35.514855	0	10.633577	0	57.532349	18.050464	0	0	16.367245	0	0	11.761885	64.10017	19.178149	0	45.448667	0	0	0	160.44	42.381408	19.178149	0	12.841643	5.752854	31.43614	11.761885	0	0	23.290982	10.213055	0	1.516205	45.350691	22.234894	3.429515	-2.101317	-1.750837	4.391715	1.5958	0	0.75	26	7	9	0	0	0	0	0	0	5	5	10	15	0	0	0	0	-0.5392	97.5891	2	0	0	0	0	0	0	0	2	2	4	2	0	0	0	2	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	4	0	CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
141	12.074453	12.074453	0.046833	-1.197976	0.247173	391.49	362.258	391.177707	150	0.322471	-0.480086	0.480086	0.322471	1.115385	1.807692	2.384615	32.166492	10.136032	2.218472	-2.178815	2.095056	-2.492033	7.988626	-0.13863	2.586449	4.455515	474.901434	19.949383	15.03168	15.848177	12.272963	8.624683	9.779383	5.850623	7.000453	3.491901	4.638287	1.977484	3.02281	-1.81	263,393.659039	24.19	14.368956	12.538023	157.010664	26.580299	18.628438	0	11.814359	0	11.938611	19.178149	0	11.761885	0	26.186202	18.594497	12.173675	0	29.391204	35.514855	0	10.633577	5.733667	57.532349	18.050464	0	0	16.367245	0	0	11.761885	64.10017	19.178149	0	45.448667	0	0	0	158.82	42.381408	19.178149	0	12.841643	5.752854	31.43614	11.761885	0	0	17.557314	15.946722	0	1.503859	45.241124	22.125326	5.346314	-2.301942	-2.021245	4.191876	1.581356	0	0.75	26	6	9	0	0	0	0	0	0	6	5	10	15	0	0	0	0	0.1776	98.8884	2	0	0	0	0	0	0	0	2	2	4	2	0	0	0	2	1	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	4	0	CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
142	6.483796	6.483796	0.171296	0.171296	0.330517	90.151	84.103	90.025169	30	0.150275	-0.378725	0.378725	0.150275	2	2.2	2.2	32.166448	11.386508	1.706651	-1.781866	1.825733	-2.005695	8.125931	1.506464	1.378783	2.847379	42.912609	4.284457	2.985599	3.802095	2.270056	1.151048	2.375792	0.568375	1.41645	0.219913	0.65974	0	0	-0.18	9.651484	4.82	2.08178	3.82	35.252545	5.733667	0	5.167652	0	0	0	5.409284	0	0	0	11.761885	6.255769	0	0	0	16.929537	5.409284	0	5.733667	0	6.255769	0	0	5.733667	0	0	11.761885	11.423421	0	5.409284	0	0	0	0	49.87	0	0	0	5.167652	0	0	11.761885	6.255769	0	0	11.142951	0	1.240741	0	6.655093	4.837963	0	0	1.766204	0	0	0.5	5	3	2	0	0	0	0	0	0	2	2	3	0	0	0	0	0	0.24287	25.4291	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	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	CSC(=N)N
143	11.131481	11.131481	0.064815	-3.554329	0.620917	183.188	178.148	182.999014	62	0.265898	-0.268164	0.268164	0.265898	1.166667	1.833333	2.5	32.233282	10.199578	2.30776	-1.909601	2.202539	-2.202048	7.902903	0.098489	2.246386	2.828398	449.474222	8.767585	5.942394	6.758891	5.61099	3.273056	4.756219	2.430782	4.081607	1.648264	3.037414	1.120555	2.292514	-1.36	658.191107	7.297763	2.071155	0.830652	69.262674	0	4.895483	0	0	15.930471	0	4.794537	13.139892	0	0	12.132734	12.132734	0	5.563451	13.212334	15.930471	0	4.722095	0	4.895483	0	29.82892	0	4.722095	0	0	0	14.324977	10.023291	0	10.357989	29.160952	0	0	63.24	15.930471	13.212334	0	10.458935	0	0	12.132734	12.132734	4.722095	0	0	24.154815	0	11.055671	0	0.219907	-0.55037	6.090972	0	0	-3.554329	0	12	1	4	0	1	1	1	0	1	3	1	5	0	0	0	0	2	0.1187	41.094	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	1	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	C1=CC=C2C(=C1)C(=O)NS2(=O)=O
144	5.228908	5.228908	0.340155	0.340155	0.620128	162.188	152.108	162.06808	62	0.2308	-0.453595	0.453595	0.2308	1.333333	2.166667	3	16.696673	10.130425	2.115924	-1.9796	2.319711	-1.924316	5.442936	0.173635	2.513196	2.316738	304.706931	8.388905	6.747218	6.747218	5.898178	3.893682	3.893682	2.680413	2.680413	1.81702	1.81702	1.234587	1.234587	-1.44	1,042.976452	7.222109	2.893252	1.157367	71.422828	9.473726	0	11.499024	6.792942	0	0	0	0	0	6.578936	12.142387	24.117007	0	0	9.473726	0	0	0	0	6.420822	6.792942	36.417508	11.499024	9.473726	0	11.499024	0	6.792942	6.420822	0	5.563451	30.854057	0	0	18.46	0	0	0	0	6.792942	17.919845	5.563451	0	24.275121	6.578936	9.473726	10.412425	0	0	0	1.203009	1.677928	5.944815	2.744221	4.017601	0	0.2	12	0	2	0	1	1	1	0	1	2	0	2	2	0	0	0	2	2.1438	46.466	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	1	1	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C=CCC1=CC2=C(C=C1)OCO2
145	9.841954	9.841954	0.256353	-1.493344	0.449993	286.28	268.136	286.105253	112	0.228738	-0.461605	0.461605	0.228738	1	1.7	2.35	16.705617	9.991957	2.443106	-2.392547	2.258747	-2.596115	5.323558	-0.277213	2.479643	2.150476	436.482778	14.698306	10.662931	10.662931	9.578917	6.240768	6.240768	4.580964	4.580964	3.234525	3.234525	2.039296	2.039296	-1.22	33,824.803984	15.174225	6.487109	2.9274	115.178426	35.006363	30.165377	0	6.290027	0	0	0	0	0	0	18.199101	6.066367	5.563451	13.213764	35.006363	0	0	0	0	37.312774	6.606882	29.82892	5.749512	4.736863	0	5.749512	0	62.845411	11.343745	0	5.563451	24.265468	0	0	119.61	37.312774	20.42611	0	6.606882	11.312963	0	0	24.265468	0	0	14.580253	10.646073	0	0	47.416194	0.490241	0.291046	6.607682	-6.673507	-0.777729	0	0.538462	20	5	7	0	1	1	1	0	1	7	5	7	4	0	1	1	2	-1.6424	66.76	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	1	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
146	8.950509	8.950509	0.104491	-0.104491	0.58316	124.139	116.075	124.052429	48	0.120584	-0.507584	0.507584	0.120584	1.222222	1.888889	2.333333	16.266572	10.197485	1.930981	-1.959681	2.136117	-1.80488	5.301639	0.275328	1.893493	3.006524	195.862569	6.690234	4.910935	4.910935	4.342535	2.720738	2.720738	1.786826	1.786826	1.161961	1.161961	0.644533	0.644533	-1.02	130.651025	6.105313	2.50609	1.206148	53.384813	10.213055	5.749512	0	0	0	0	0	0	0	0	18.199101	6.066367	5.563451	6.606882	10.213055	0	0	0	0	6.606882	0	29.82892	5.749512	0	0	5.749512	0	10.213055	6.606882	0	5.563451	24.265468	0	0	40.46	0	0	0	12.356394	5.563451	0	0	24.265468	0	0	10.213055	0	0	0	17.508935	0.56713	0.152778	6.708981	0	-0.104491	0	0.142857	9	2	2	0	0	0	1	0	1	2	2	2	1	0	0	0	1	0.8845	34.0296	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C(=C1)CO)O
147	10.483981	10.483981	0.074074	-0.61287	0.591271	137.138	130.082	137.047678	52	0.251954	-0.507122	0.507122	0.251954	1.4	2	2.4	16.256542	10.175925	2.027498	-1.956597	2.130928	-2.100265	5.948527	0.099755	1.878745	3.152941	257.537949	7.560478	5.242213	5.242213	4.715214	2.793756	2.793756	1.8814	1.8814	1.169509	1.169509	0.682001	0.682001	-1.51	182.238219	6.607786	2.389633	1.074894	58.091992	10.840195	5.749512	0	0	5.90718	0	4.794537	0	0	0	12.132734	12.132734	0	5.563451	9.901065	5.90718	0	0	5.733667	0	0	29.82892	5.749512	5.733667	0	5.749512	0	11.013707	0	0	10.357989	24.265468	0	0	63.32	5.90718	4.794537	0	11.312963	0	0	12.132734	12.132734	0	0	10.840195	0	0	10.483981	8.980093	5.070741	-0.686944	6.15213	0	0	0	0	10	3	3	0	0	0	1	0	1	2	2	3	1	0	0	0	1	0.4911	36.6247	0	0	0	0	0	0	0	1	0	0	1	1	0	0	0	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	0	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	C1=CC=C(C(=C1)C(=O)N)O
148	10.150648	10.150648	0.178241	-1.36287	0.580454	137.114	132.074	137.024418	52	0.124121	-0.544669	0.544669	0.124121	1.4	2	2.4	16.36767	10.187505	1.966769	-2.019814	2.128924	-2.215651	5.883265	-0.254652	1.878745	3.152941	254.783061	7.560478	5.073111	5.073111	4.715214	2.709205	2.709205	1.804607	1.804607	1.123964	1.123964	0.646252	0.646252	-1.51	182.238219	6.607786	2.389633	1.074894	57.546335	15.007592	5.749512	0	0	0	0	0	0	0	0	12.132734	12.132734	5.563451	5.969305	15.007592	5.969305	0	0	0	0	0	29.82892	5.749512	5.106527	0	5.749512	0	11.075833	0	0	10.357989	24.265468	0	0	60.36	5.969305	9.901065	0	11.312963	0	0	18.199101	6.066367	0	0	5.106527	0	0	10.150648	19.010741	-0.178241	-1.624444	5.641296	0	0	0	0	10	1	3	0	0	0	1	0	1	3	1	3	1	0	0	0	1	-0.2443	32.4373	0	0	0	0	1	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	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	C1=CC=C(C(=C1)C(=O)[O-])O
149	12.855991	12.855991	0.000482	-0.655561	0.265067	439.552	406.288	439.235873	172	0.341995	-0.507042	0.507042	0.341995	1.25	2.0625	2.84375	16.544497	9.934993	2.249637	-2.241949	2.260157	-2.279139	5.939383	-0.115158	2.757272	2.109046	884.203474	23.346724	18.73761	18.73761	15.417923	11.055244	11.055244	7.872321	7.872321	5.253033	5.253033	3.341608	3.341608	-3.12	9,382,172.820109	25.143257	13.325969	8.191862	189.540921	20.266706	17.41693	0	5.90718	0	5.969305	4.794537	4.794537	0	0	62.436329	36.810189	25.117618	6.103966	24.538992	11.876485	0	5.316789	5.917906	58.159515	0	78.0581	5.749512	5.316789	0	5.749512	0	34.297473	15.952222	5.917906	55.452201	66.931197	0	0	95.86	18.177238	19.802129	0	29.558871	24.825916	6.420822	18.342342	30.360794	32.075535	5.316789	4.736863	5.67805	0	24.647398	23.445813	0.831764	-1.018656	4.945959	15.339114	3.963891	0	0.384615	32	3	6	0	1	1	1	0	1	5	3	6	6	0	0	0	2	4.3495	125.0298	0	1	1	0	0	0	0	1	0	0	2	2	0	0	0	1	0	0	0	0	0	0	0	0	5	1	0	0	0	0	0	1	1	0	0	1	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	CCC=CC=CC(=O)NC=CCC1CC(C(CC=CCC2=C(C(=CC=C2)O)C(=O)O1)C)O
150	14.424165	14.424165	0.007739	-1.37434	0.233828	750.003	680.451	749.484537	304	0.201817	-0.549761	0.549761	0.201817	0.90566	1.584906	2.188679	16.808221	9.722918	2.627906	-2.539958	2.53745	-2.627319	5.839373	-0.408537	3.467907	1.310859	1,323.531834	39.25842	33.916299	33.916299	24.802969	20.718284	20.718284	17.896297	17.896297	14.431222	14.431222	10.475108	10.475108	-1.44	211,206,741,272.7224	42.697512	16.197879	7.937193	317.050824	48.904962	11.887211	5.787111	5.787111	0	0	4.794537	0	0	0	55.389898	95.622721	41.979657	47.8259	53.699499	11.75255	0	0	41.425342	198.949677	0	12.15204	0	5.106527	0	0	0	92.576221	33.273389	41.425342	133.445588	12.15204	0	0	164.04	82.937085	30.015184	0	35.744896	57.787395	6.420822	0	19.075777	41.542423	20.771212	23.684315	33.422711	0	26.241657	45.983131	-1.63592	-6.235048	0	5.219821	19.50365	0	0.904762	53	3	11	0	5	5	0	0	0	11	3	11	12	0	4	4	5	4.8533	196.0154	1	3	2	0	0	0	0	0	1	1	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	5	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)[O-]
151	14.432429	14.432429	0.013656	-1.370434	0.168543	751.011	680.451	750.491813	304	0.308625	-0.480955	0.480955	0.308625	0.886792	1.566038	2.169811	16.808221	9.722918	2.628055	-2.539942	2.537502	-2.627309	5.839405	-0.408534	3.467907	1.310859	1,323.531834	39.25842	33.955265	33.955265	24.802969	20.737766	20.737766	17.915499	17.915499	14.44567	14.44567	10.490305	10.490305	-1.44	211,206,741,272.7224	42.697512	16.197879	7.937193	317.050824	44.110424	11.887211	5.787111	5.787111	0	5.969305	9.589074	0	0	0	55.389898	95.622721	30.092446	53.743806	53.699499	11.75255	0	0	41.425342	198.949677	0	12.15204	0	0	0	0	0	97.682748	33.273389	41.425342	133.445588	12.15204	0	0	161.21	76.833119	30.015184	0	41.848862	57.787395	6.420822	0	19.075777	41.542423	20.771212	23.684315	33.479033	0	26.361032	43.962401	-1.630768	-5.783141	0	5.505045	19.606397	0	0.904762	53	4	11	0	5	5	0	0	0	10	4	11	12	0	4	4	5	6.188	198.6442	1	3	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	0	0	5	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)O
152	10.215185	10.215185	0.053308	-0.647046	0.31032	415.574	378.278	415.272259	166	0.120607	-0.507584	0.507584	0.120607	0.866667	1.6	2.366667	16.472942	10.0524	2.093776	-2.135352	2.217526	-2.222063	5.361331	0.125973	2.774184	1.385134	692.802909	21.443101	17.931323	17.931323	14.702709	11.135238	11.135238	7.735477	7.735477	5.235536	5.235536	3.383643	3.383643	-1.92	5,469,292.084295	24.350373	14.967341	9.720795	180.278853	25.373234	5.749512	0	0	0	0	0	0	0	0	49.239846	61.908502	25.321972	12.710848	20.056445	0	0	5.316789	0	57.6566	26.303277	65.221291	5.749512	5.316789	0	5.749512	0	41.622859	17.764567	0	61.319251	48.530937	0	0	81.95	6.103966	15.319582	0	12.356394	17.671659	58.28345	18.05064	12.132734	0	35.648624	4.736863	5.722726	0	0	32.255813	2.534106	0.053308	15.423372	7.238492	2.772183	0	0.52	30	4	5	0	0	0	2	0	2	5	4	5	16	0	0	0	2	4.1074	120.5261	0	2	2	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	10	0	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O
153	11.566793	11.566793	0.059531	-1.315124	0.422034	309.282	294.162	309.107319	118	0.250579	-0.393567	0.393567	0.250579	1.363636	2.090909	2.681818	16.56248	10.128436	2.437687	-2.167038	2.337658	-2.326485	6.083564	-0.050848	2.998774	2.162741	732.010429	16.016143	11.325687	11.325687	10.451596	6.486044	6.486044	5.000668	5.000668	3.695452	3.695452	2.599008	2.599008	-2.27	122,970.717766	14.658286	5.175146	2.006613	123.492867	36.09088	36.104259	6.227901	0	5.90718	0	4.794537	9.967957	0	0	0	0	6.196844	17.556558	24.850982	22.758444	0	14.535057	5.733667	24.5398	12.340549	18.087615	0	11.467335	5.817863	0	0	60.6806	4.736863	0	16.58589	12.524164	0	11.033401	169.74	37.053862	15.007592	0	22.414716	0	0	17.091263	0	0	9.967957	21.310725	6.766099	0	19.403879	29.313613	11.384801	-0.679364	0	-2.057805	-0.464556	0	0.416667	22	7	10	0	1	1	0	2	2	9	5	10	3	0	1	1	3	-2.2761	73.4677	0	3	3	1	0	3	0	0	0	0	1	1	0	0	3	0	2	0	0	0	0	0	0	0	0	1	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	C1=C(C2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N)C(=O)N
154	5.691542	5.691542	0.275193	0.275193	0.36537	332.335	318.223	332.091734	122	0.230841	-0.453572	0.453572	0.230841	0.72	1.48	2.4	16.700937	9.999028	2.23548	-2.080958	2.424579	-2.282304	6.14794	-0.642275	3.275148	1.7933	1,215.392542	16.543241	13.535872	13.535872	12.292826	8.164959	8.164959	6.388925	6.388925	5.027818	5.027818	3.910298	3.910298	-3.21	1,824,221.454015	13.122627	4.446942	1.645452	142.443361	18.947452	7.047672	29.194891	19.102585	0	0	0	0	4.5671	0	6.066367	35.71806	5.386224	16.158673	23.514551	32.447822	0	0	7.047672	0	13.585885	42.595046	22.998047	23.514551	0	22.998047	0	13.585885	7.047672	0	0	42.595046	0	32.447822	40.8	0	0	0	13.585885	0	50.059645	5.386224	0	12.132734	42.077083	18.947452	24.437121	0	0	5.655496	1.154783	3.223366	12.47793	2.106353	0.555073	2.056546	0.15	25	0	5	0	2	2	3	1	4	4	0	5	0	0	0	0	6	3.4281	92.382	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	3	8	0	0	0	4	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	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
155	11.505277	11.505277	0.134835	-0.569259	0.649889	224.216	212.12	224.079707	86	0.330225	-0.39333	0.39333	0.330225	1.5	2.25	2.875	16.524034	10.339589	2.204618	-2.143638	2.182001	-2.331678	5.058313	-0.010391	2.714499	2.361887	528.355946	11.706742	8.71303	8.71303	7.613392	4.882809	4.882809	3.611231	3.611231	2.404586	2.404586	1.526134	1.526134	-1.66	5,760.166679	10.844514	4.070238	1.843406	90.805712	9.84339	6.103966	6.227901	0	5.559267	5.689743	14.345615	4.794537	0	0	6.07602	12.999757	11.760295	6.606882	9.84339	0	0	9.551078	0	19.255605	6.606882	44.75042	0	11.24901	0	0	0	27.368454	4.736863	6.923737	11.791353	27.937958	0	0	84.32	23.580878	9.589074	0	6.606882	5.563451	0	10.763943	19.075777	0	4.983979	9.84339	6.632784	0	24.85723	8.877266	-0.490905	0	0	3.817027	1.473265	0	0.4	16	2	6	0	1	1	0	1	1	5	2	6	2	0	0	0	2	-0.70908	56.1955	0	1	1	0	0	2	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO
156	11.857637	11.857637	0.040872	-0.180417	0.616435	246.306	228.162	246.125594	96	0.3092	-0.457236	0.457236	0.3092	1.388889	2.111111	2.833333	16.551411	9.615666	2.521723	-2.424009	2.523752	-2.394072	6.053815	-0.142907	2.603417	2.098957	499.868104	13.076986	11.02571	11.02571	8.438176	6.591927	6.591927	6.002418	6.002418	4.918984	4.918984	3.689556	3.689556	-1.38	14,597.359237	11.695902	3.560946	1.362205	106.888331	4.736863	6.103966	5.783245	0	0	5.969305	9.589074	0	0	0	19.923495	31.414505	16.906001	5.917906	14.325937	11.75255	0	0	17.250803	39.716821	0	23.298249	0	0	0	0	0	17.856517	14.325937	17.250803	33.612855	23.298249	0	0	43.37	0	9.589074	0	35.107319	0	23.987852	0	6.07602	19.923495	6.923737	4.736863	5.548032	0	23.617395	0	1.712315	0.144409	0	5.457534	5.93698	0	0.6	18	0	3	2	1	3	0	0	0	3	0	3	0	1	1	2	3	2.4196	66.722	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	3	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C
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167	12.186347	12.186347	0.032358	-1.111576	0.236319	412.49	384.266	412.211055	160	0.325697	-0.479717	0.479717	0.325697	1	1.566667	2.066667	16.479555	9.920315	2.201092	-2.187788	2.242011	-2.422928	5.83725	-0.14234	2.740104	1.881742	784.045882	21.769374	16.73761	16.73761	14.469234	9.722508	9.722508	6.796234	6.796234	4.500162	4.500162	3.022013	3.022013	-3.39	4,232,473.621879	22.894503	12.231757	7.923338	175.493708	26.627514	12.648723	5.959555	5.90718	0	5.969305	9.786942	4.794537	0	0	60.663671	23.968546	12.462662	6.606882	19.432465	17.83604	0	5.316789	16.45974	24.80139	19.75852	71.790574	0	16.784124	0	0	0	48.742928	14.325937	0	29.886452	65.656075	0	0	140.03	17.918326	14.695602	0	24.905164	19.57246	11.126903	0	0	60.663671	10.309193	16.204198	5.644259	0	27.364188	11.784324	12.628845	-1.676517	18.740574	0.647422	0.366904	0	0.318182	30	6	8	0	0	0	2	0	2	4	4	8	12	0	0	0	2	1.4581	115.0233	1	0	0	0	0	0	0	0	1	1	2	1	0	1	1	1	2	0	0	0	0	0	0	0	0	1	0	0	0	0	0	2	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	C1=CC=C(C=C1)C(COCC(=O)NC(CCCN=C(N)N)C(=O)O)C2=CC=CC=C2
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170	13.572069	13.572069	0.102641	-0.819331	0.20528	585.79	534.382	585.38902	234	0.328126	-0.467478	0.467478	0.328126	0.880952	1.47619	2.02381	16.52527	9.942012	2.335905	-2.316847	2.234053	-2.575727	5.918147	-0.146522	3.157884	2.211801	1,088.027118	31.559749	26.477136	26.477136	19.742198	14.976672	14.976672	12.114957	12.114957	7.869327	7.869327	5.13687	5.13687	-3.24	716,813,777.038877	34.958677	16.411091	10.238203	250.733408	26.420896	12.083682	0	17.721539	0	5.969305	19.283521	4.794537	0	0	69.675909	56.930024	19.131354	19.193479	23.915012	23.690844	0	20.850276	23.487386	91.517008	20.19931	47.544411	0	21.684033	0	0	0	78.999269	30.335833	17.753718	60.450434	41.98096	0	0	142.86	36.043848	19.178149	0	35.609918	19.510334	11.993926	12.673249	6.923737	59.741524	39.05903	10.47053	4.854031	0	53.440118	8.711393	8.064136	-1.690877	7.246831	3.684397	14.071727	1.28491	0.625	42	5	10	0	1	1	1	0	1	7	4	10	13	0	0	0	2	2.1724	164.1785	0	0	0	0	0	0	0	0	0	0	4	4	0	0	1	3	1	0	0	0	0	0	0	0	0	3	0	0	0	0	0	1	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C(C)N1CCC(=CC(C1)CC2=CC=CC=C2)C(C)NC(=O)C(C)N
171	13.177499	13.177499	0.229978	-0.229978	0.722816	293.345	277.217	293.132826	110	0.122753	-0.329804	0.329804	0.122753	1	1.727273	2.409091	19.142142	10.054928	2.240942	-2.097571	2.355396	-2.006314	5.779024	0.627745	3.268098	1.833678	773.851772	14.940947	12.114428	12.114428	10.809663	7.525348	7.525348	5.780302	5.780302	4.060971	4.060971	2.73069	2.73069	-2.49	295,854.413163	13.192257	5.369635	2.52117	128.023492	4.5671	5.817221	0	0	0	0	4.983979	9.374394	0	0	0	55.157752	30.065347	17.715176	4.390415	0	0	14.535057	5.917906	19.3864	0	60.93643	22.514759	0	4.390415	0	0	14.535057	6.544756	11.735127	12.841643	55.11921	0	22.514759	30.71	0	4.390415	0	5.817221	0	34.977421	24.974377	24.526421	18.460054	14.535057	0	15.391477	0	8.686342	0	4.002771	0.530073	10.505611	8.058476	0.991916	0	0.222222	22	0	3	1	0	1	1	2	3	3	0	4	4	1	0	1	4	4.1612	83.576	0	0	0	0	0	3	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	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	C1CC1CN2C=NC(=C2C3=CC=NC=C3)C4=CC=C(C=C4)F
172	13.201544	13.201544	0.228452	-0.264821	0.803549	309.348	293.22	309.138974	116	0.220072	-0.367774	0.367774	0.220072	1.130435	1.913043	2.608696	19.142143	10.083719	2.246984	-2.094765	2.35233	-2.0343	5.76552	0.627728	3.25835	1.848141	836.444994	15.81119	12.484292	12.484292	11.20351	7.604636	7.604636	5.844494	5.844494	4.024045	4.024045	2.692477	2.692477	-2.76	411,620.790773	13.872298	5.459932	2.794051	132.583031	10.300767	5.817221	0	5.948339	0	0	0	19.342351	0	0	0	49.091385	18.305051	23.409104	4.390415	5.948339	0	19.519035	5.917906	19.3864	5.733667	48.67322	22.645235	5.733667	10.338754	0	0	19.519035	6.544756	11.735127	12.841643	42.855999	0	22.645235	69.62	0	4.390415	0	11.76556	5.917906	29.189992	24.974377	18.329578	12.393687	19.519035	5.733667	15.310801	0	12.835783	0	9.003532	0.66104	8.157614	5.954409	0.910154	0	0.235294	23	2	5	1	0	1	1	2	3	5	1	6	4	1	0	1	4	3.1384	85.7834	0	0	0	1	0	4	0	0	0	0	0	0	0	0	4	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C1CC1CN2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F
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193	12.002735	12.002735	0.140185	-1.202708	0.560488	238.287	220.143	238.131742	94	0.327632	-0.276803	0.327632	0.276803	1.294118	1.823529	2.235294	16.197671	9.692389	2.520586	-2.373977	2.367059	-2.639736	6.189848	-0.147639	2.231934	3.113649	342.762242	13.052042	10.207873	10.207873	7.984435	5.763803	5.763803	4.391247	4.391247	3.293751	3.293751	2.304897	2.304897	-1.65	4,566.537946	13.415147	5.119875	2.226951	100.642471	0	5.41499	0	11.814359	0	6.031115	20.222652	4.794537	0	6.578936	26.344316	18.759549	0	0	14.383612	17.845474	0	10.633577	11.332897	33.109939	0	12.654956	0	10.633577	4.794537	0	0	17.845474	9.589074	11.332897	33.109939	12.654956	0	0	75.27	23.260464	14.383612	0	12.338728	0	12.841643	0	6.07602	13.847474	17.212513	0	0	0	35.072148	4.334297	-1.202708	-1.182593	-0.746865	3.386573	7.422481	0	0.583333	17	2	5	0	1	1	0	0	0	3	2	5	5	0	1	1	1	1.3511	63.0004	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	2	0	0	0	0	0	0	0	0	1	4	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
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195	5.268946	5.268946	0.493935	0.493935	0.653025	187.286	170.15	187.1361	74	0.059835	-0.292386	0.292386	0.059835	1.357143	2	2.571429	15.109687	10.068428	2.072459	-2.218044	2.05942	-2.305737	5.152981	0.286883	2.193891	2.492478	296.761644	10.388905	8.902879	8.902879	6.736382	4.913704	4.913704	3.657983	3.657983	2.467073	2.467073	1.41087	1.41087	-1.26	1,518.1725	10.818493	5.465969	3.237539	86.745057	0	0	0	0	0	0	4.89991	0	0	6.42335	36.25227	25.955682	6.041841	6.544756	0	0	0	4.89991	0	19.3864	13.592428	35.895287	12.343784	0	0	0	0	24.534179	6.420822	12.343784	12.487189	30.331835	0	0	3.24	0	0	0	0	12.586597	6.420822	5.563451	0	6.066367	49.057222	6.42335	0	0	2.1875	0	1.364696	2.660076	10.986215	6.32353	2.91502	2.062963	0.384615	14	0	1	0	0	0	1	0	1	1	0	1	4	0	0	0	1	2.1826	61.071	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	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	0	0	CC(CC1=CC=CC=C1)N(C)CC#C
196	9.354167	9.354167	0.717593	-0.717593	0.186469	75.071	70.031	75.043262	30	0.325791	-0.350561	0.350561	0.325791	1.8	2	2	16.161266	11.157272	1.729223	-1.805599	1.343372	-2.343996	5.701342	0.248954	1.378783	2.847379	42.157722	4.284457	2.562949	2.562949	2.270056	1.031474	1.031474	0.508588	0.508588	0.142259	0.142259	0	0	-0.77	9.651484	4.23	1.539598	3.23	29.100553	5.733667	0	0	0	0	6.031115	5.425791	10.637207	0	0	0	0	0	0	4.794537	6.031115	0	5.425791	11.576338	0	0	0	0	17.002129	4.794537	0	0	6.031115	0	0	0	0	0	0	81.14	6.031115	4.794537	0	0	0	0	0	5.425791	0	11.576338	0	0	0	9.354167	0	6.083333	4.446759	-0.717593	0	0	0	0	5	5	4	0	0	0	0	0	0	2	3	4	0	0	0	0	0	-1.4716	16.9065	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	1	2	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	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	1	C(=O)(N)NN
197	14.618931	14.618931	0.040468	-1.343101	0.112489	802.876	760.54	802.277798	302	0.237796	-0.506621	0.506621	0.237796	0.55	0.933333	1.3	16.506685	9.773904	2.440218	-2.328674	2.417114	-2.438365	6.717138	-0.1105	3.200943	1.332486	2,764.193335	42.998542	34.071744	34.071744	28.448503	19.809493	19.809493	16.653832	16.653832	11.614001	11.614001	8.503582	8.503582	-6.94	12,816,200,407,072.86	39.866207	14.407387	6.340432	345.069383	19.686781	34.200149	11.56649	23.13298	0	0	28.767223	0	0	0	59.715758	103.643218	54.590457	11.146209	48.454004	68.770167	0	0	0	78.427811	0	127.799235	22.998047	19.911026	0	22.998047	0	56.114626	9.589074	0	119.784567	83.981226	0	34.070698	161.34	78.984104	38.980278	0	44.153157	24.340667	23.987852	48.530937	24.30408	41.542423	12.15204	9.473726	12.62888	0	86.349022	22.422266	-1.210087	-7.800782	11.616698	13.716441	11.777562	0	0.24	60	2	10	2	2	4	4	0	4	10	2	10	6	0	0	0	8	7.6704	227.0276	0	0	0	0	0	0	0	2	0	0	6	6	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	4	7	0	0	0	2	0	0	0	0	0	6	6	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	CC(=CCCC1(C=CC2=C(O1)C=CC3=C2C(=O)C(=O)C(=C4C(=C5C(=O)C6=C(C7=C(C=C6)OC(C=C7)(C)CCC=C(C)C)C(=O)C5=O)C(=C8C=CC=CC8=C4O)O)C3=O)C)C
198	11.576379	11.576379	0.152789	-0.434997	0.47136	247.726	229.582	247.108754	92	0.340165	-0.333685	0.340165	0.333685	1.4375	2.0625	2.5625	35.495663	9.873658	2.219502	-2.273244	2.229532	-2.438679	6.176423	0.191127	2.285432	2.347711	242.218641	11.966255	9.486229	10.242158	7.668234	5.642813	6.177335	4.30006	4.678024	2.972765	3.141796	1.913052	2.07316	-0.84	3,757.249671	13.225963	6.680116	3.96263	100.457251	5.316789	0	0	0	0	6.031115	0	4.794537	5.008913	16.508005	6.923737	31.601193	11.921844	11.830641	4.794537	17.632054	0	10.325701	11.203791	38.648865	12.42476	4.907065	0	5.316789	4.794537	0	11.60094	29.506628	0	10.824971	32.607024	5.285885	0	0	61.77	6.031115	9.701602	0	18.466601	0	36.610105	0	0	0	17.526411	11.60094	0	5.460422	21.962996	6.29314	0	0.941866	-0.265298	4.185416	2.365903	0	0.9	16	1	5	1	0	1	0	0	0	3	1	6	4	1	0	1	1	2.4969	63.1727	0	0	0	0	0	0	0	0	0	0	1	1	0	0	2	1	0	0	0	0	0	0	0	1	0	2	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	CC1CCC(CC1)NC(=O)N(CCCl)N=O
199	14.661564	14.661564	0.00301	-1.944813	0.095038	862.746	824.442	862.195644	326	0.335329	-0.507146	0.507146	0.335329	0.516129	0.887097	1.225806	16.713211	9.629774	2.497305	-2.413375	2.560538	-2.596652	6.182331	-0.277121	3.238669	1.378241	2,327.1408	44.634217	31.748469	31.748469	29.47858	18.983667	18.983667	15.214101	15.214101	11.671863	11.671863	8.70974	8.70974	-6.04	36,328,810,369,058.22	42.642407	16.015412	6.73003	347.779394	80.225781	71.829778	0	24.146543	0	11.938611	9.589074	9.589074	0	0	24.265468	58.652008	11.835812	46.594473	99.403929	23.5051	0	0	0	73.247597	13.213764	116.298186	22.998047	9.473726	0	22.998047	0	159.408978	9.473726	0	86.648476	60.663671	0	0	347.96	143.719291	80.456477	0	44.879733	0	24.265468	36.398202	0	0	0	18.947452	23.02889	0	54.239601	126.126018	-2.874794	-10.094415	11.925882	-17.709012	-1.642169	0	0.333333	62	12	20	2	2	4	4	0	4	18	12	20	9	0	2	2	8	-1.0956	202.3576	0	8	8	0	2	0	0	2	2	2	4	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	4	0	0	0	4	0	0	0	0	0	2	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	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O