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JoSw-14
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chem-100-5100

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train · 101 rows

Unnamed: 0 int64 0 100	MaxAbsEStateIndex float64 3.6 14.5	MaxEStateIndex float64 3.6 14.5	MinAbsEStateIndex float64 0 1.07	MinEStateIndex float64 -4.68 1.07	qed float64 0.04 0.92	MolWt float64 110 914	HeavyAtomMolWt float64 104 835	ExactMolWt float64 110 914	NumValenceElectrons int64 42 366	NumRadicalElectrons int64 0 1	MaxPartialCharge float64 0.01 0.57	MinPartialCharge float64 -0.76 -0.26	MaxAbsPartialCharge float64 0.26 0.76	MinAbsPartialCharge float64 0.01 0.5	FpDensityMorgan1 float64 0.59 1.86	FpDensityMorgan2 float64 1.04 2.5	FpDensityMorgan3 float64 1.43 3.19	BCUT2D_MWHI float64 14.7 127 ⌀	BCUT2D_MWLOW float64 9.48 10.6 ⌀	BCUT2D_CHGHI float64 1.85 2.73 ⌀	BCUT2D_CHGLO float64 -2.6 -1.89 ⌀	BCUT2D_LOGPHI float64 1.86 2.68 ⌀	BCUT2D_LOGPLOW float64 -2.74 -1.61 ⌀	BCUT2D_MRHI float64 5.01 14.1 ⌀	BCUT2D_MRLOW float64 -0.87 1.31 ⌀	AvgIpc float64 1.64 3.79	BalabanJ float64 0 5.2	BertzCT float64 166 2.18k	Chi0 float64 5.98 48.2	Chi0n float64 4.2 40.6	Chi0v float64 4.2 40.6	Chi1 float64 3.79 30.7	Chi1n float64 2.27 23.9	Chi1v float64 2.27 23.9	Chi2n float64 1.52 19.6	Chi2v float64 1.52 19.6	Chi3n float64 0.83 14.5	Chi3v float64 0.83 14.5	Chi4n float64 0.49 10.1	Chi4v float64 0.49 10.1	HallKierAlpha float64 -5.17 0.16	Ipc float64 64.1 47,983B	Kappa1 float64 4.97 56.1	Kappa2 float64 1.74 32.7	Kappa3 float64 0.9 25.2	LabuteASA float64 47 387	PEOE_VSA1 float64 0 72.5	PEOE_VSA10 float64 0 48.8	PEOE_VSA11 float64 0 29.8	PEOE_VSA12 float64 0 35.4	PEOE_VSA13 float64 0 11.8	PEOE_VSA14 float64 0 29.6	PEOE_VSA2 float64 0 29	PEOE_VSA3 float64 0 17.5	PEOE_VSA4 float64 0 12.6	PEOE_VSA5 float64 0 22.7	PEOE_VSA6 float64 0 145	PEOE_VSA7 float64 0 107	PEOE_VSA8 float64 0 93.5	PEOE_VSA9 float64 0 53.1	SMR_VSA1 float64 0 72.4	SMR_VSA10 float64 0 78.6	SMR_VSA3 float64 0 30.8	SMR_VSA4 float64 0 35.5	SMR_VSA5 float64 0 217	SMR_VSA6 float64 0 55.7	SMR_VSA7 float64 0 137	SMR_VSA9 float64 0 51.4	SlogP_VSA1 float64 0 32.3	SlogP_VSA10 float64 0 18.3	SlogP_VSA11 float64 0 28.7	SlogP_VSA12 float64 0 54.5	SlogP_VSA2 float64 4.98 151	SlogP_VSA3 float64 0 57.1	SlogP_VSA4 float64 0 47.2	SlogP_VSA5 float64 0 163	SlogP_VSA6 float64 0 114	SlogP_VSA7 float64 0 10	SlogP_VSA8 float64 0 43.6	TPSA float64 12 305	EState_VSA1 float64 0 116	EState_VSA10 float64 0 54	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 79.9	EState_VSA8 float64 0 82.5	EState_VSA9 float64 0 41.9	VSA_EState1 float64 0 48.8	VSA_EState10 float64 0 13.3	VSA_EState2 float64 0 87.4	VSA_EState3 float64 0 70.7	VSA_EState4 float64 -1.39 23.6	VSA_EState5 float64 -8.51 8.9	VSA_EState6 float64 -5.14 32.1	VSA_EState7 float64 -13.77 34.3	VSA_EState8 float64 -0.67 15.3	VSA_EState9 float64 -3.75 9.24	FractionCSP3 float64 0 1	HeavyAtomCount int64 8 65	NHOHCount int64 0 14	NOCount int64 1 19	NumAliphaticCarbocycles int64 0 4	NumAliphaticHeterocycles int64 0 4	NumAliphaticRings int64 0 5	NumAromaticCarbocycles int64 0 4	NumAromaticHeterocycles int64 0 2	NumAromaticRings int64 0 5	NumHAcceptors int64 1 16	NumHDonors int64 0 10	NumHeteroatoms int64 1 19	NumRotatableBonds int64 0 35	NumSaturatedCarbocycles int64 0 4	NumSaturatedHeterocycles int64 0 3	NumSaturatedRings int64 0 4	RingCount int64 0 7	MolLogP float64 -6.65 11.5	MolMR float64 29.8 245	fr_Al_COO int64 0 4	fr_Al_OH int64 0 6	fr_Al_OH_noTert int64 0 6	fr_ArN int64 0 1	fr_Ar_N int64 0 4	fr_Ar_NH int64 0 1	fr_Ar_OH int64 0 4	fr_COO int64 0 4	fr_COO2 int64 0 4	fr_C_O int64 0 7	fr_C_O_noCOO int64 0 6	fr_Imine int64 0 1	fr_NH0 int64 0 6	fr_NH1 int64 0 5	fr_NH2 int64 0 4	fr_Ndealkylation1 int64 0 1	fr_Ndealkylation2 int64 0 1	fr_Nhpyrrole int64 0 1	fr_SH int64 0 1	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_benzene int64 0 4	fr_bicyclic int64 0 15	fr_dihydropyridine int64 0 1	fr_epoxide int64 0 1	fr_ester int64 0 4	fr_ether int64 0 8	fr_guanido int64 0 1	fr_halogen int64 0 3	fr_hdrzine int64 0 1	fr_imidazole int64 0 1	fr_ketone int64 0 4	fr_ketone_Topliss int64 0 4	fr_lactone int64 0 1	fr_methoxy int64 0 6	fr_nitro int64 0 1	fr_nitro_arom int64 0 1	fr_nitro_arom_nonortho int64 0 1	fr_para_hydroxylation int64 0 2	fr_phenol int64 0 4	fr_phenol_noOrthoHbond int64 0 4	fr_phos_acid int64 0 1	fr_phos_ester int64 0 1	fr_piperdine int64 0 3	fr_piperzine int64 0 1	fr_priamide int64 0 1	fr_pyridine int64 0 1	fr_quatN int64 0 1	fr_sulfonamd int64 0 1	fr_thiophene int64 0 1	fr_unbrch_alkane int64 0 15	SMILE stringlengths 17 118
0	11.47431	11.47431	0.105159	-0.201923	0.746584	235.674	225.594	235.05124	82	0	0.270895	-0.32602	0.32602	0.270895	1.5625	2.375	3.1875	35.495691	10.101022	2.349354	-2.307572	2.316717	-2.416445	6.316692	-0.119413	2.532126	2.067193	511.951181	11.284093	8.697148	9.453077	7.664704	5.101949	5.479914	3.968472	4.375672	3.006833	3.360943	2.017583	2.251883	-1.55	7,034.245845	9.660078	3.218736	1.228529	97.914258	10.216698	6.041841	0	5.959555	5.90718	0	4.794537	0	4.992405	0	17.667307	19.056471	16.273471	6.544756	4.794537	29.15506	4.89991	4.992405	19.510334	5.316789	28.785186	0	5.316789	5.687386	0	11.60094	22.808485	11.339294	0	12.487189	23.191506	5.022633	0	44.7	0	4.794537	11.949021	12.504311	16.273471	0	0	30.022748	10.309193	11.60094	0	6.125214	17.370978	3.849351	1.95284	0.52657	5.470585	0	2.48224	0	0.272727	16	1	4	0	2	2	1	0	1	3	1	5	0	0	0	0	3	1.8522	62.5217	0	0	0	0	0	0	0	0	0	1	1	1	2	1	0	0	0	0	0	0	1	0	1	0	1	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	CC1C(=O)N=C2N1CC3=C(N2)C=CC=C3Cl
1	11.799433	11.799433	0.085391	-1.726868	0.275197	448.38	428.22	448.100561	170	0	0.229056	-0.506891	0.506891	0.229056	0.875	1.59375	2.28125	16.706219	9.996228	2.438208	-2.386795	2.501026	-2.578273	5.822801	-0.267918	2.730446	1.914599	1,187.060288	23.317108	16.536991	16.536991	15.078295	9.496045	9.496045	7.427166	7.427166	5.204998	5.204998	3.46298	3.46298	-3.51	11,201,188.195626	21.711839	7.875964	3.564323	179.461504	49.636569	35.38511	28.437573	12.039539	0	0	4.794537	0	0	0	0	25.122838	17.696186	6.103966	49.636569	0	0	0	37.629629	0	40.555163	51.394957	10.165653	0	28.747559	0	66.451584	4.736863	0	6.923737	39.543523	0	22.647398	190.28	64.882242	40.540229	22.647398	0	24.265468	12.990104	0	0	0	13.890877	16.695608	0	11.799433	70.742144	-0.795559	-3.168908	5.400551	-7.271759	1.431822	0	0.285714	32	7	11	1	2	3	1	0	1	11	7	11	3	0	1	1	4	0.4403	106.6786	0	3	3	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	3	3	0	0	0	0	0	0	0	0	0	0	CC1C(C(C(C(O1)OC2=C(OC3=CC(=O)C=C(C3=C2O)O)C4=CC(=C(C=C4)O)O)O)O)O
2	8.794858	8.794858	0.089779	0.089779	0.80487	383.517	358.317	383.166748	142	0	0.137317	-0.39398	0.39398	0.137317	0.925926	1.666667	2.481481	32.166581	10.13649	2.244507	-2.36237	2.399769	-2.492634	7.992389	0.065206	2.88328	1.503402	803.518658	18.476481	15.381007	16.197504	13.347668	9.458486	10.274983	6.666025	7.749802	4.89879	6.039833	3.453586	4.471267	-1.86	2,561,736.236676	18.500847	8.885924	4.352617	164.207193	14.7433	5.83562	0	0	0	0	4.89991	4.992405	0	0	42.09372	18.199101	48.0782	25.508032	9.84339	23.284891	9.799819	4.992405	9.790967	52.544428	54.094388	0	0	5.687386	0	11.761885	73.286395	4.736863	0	5.563451	63.314308	0	0	48.3	0	0	6.606882	13.213764	44.246788	15.354418	11.761885	0	58.330756	14.835795	5.399028	1.798723	12.364961	8.794858	2.270335	1.082621	16.944239	0	6.011901	0	0.380952	27	1	5	0	2	2	2	0	2	6	1	6	5	0	1	1	4	2.856	109.1218	0	1	1	0	0	0	0	0	0	0	0	1	3	0	0	0	0	0	0	0	0	1	0	0	2	2	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	2	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
3	11.4423	11.4423	0.107823	-1.230663	0.232467	541.513	514.297	541.169644	206	0	0.322615	-0.496662	0.496662	0.322615	0.769231	1.333333	1.871795	16.479775	10.116884	2.208526	-2.241552	2.327703	-2.344722	5.949	-0.137949	2.848702	2.000415	1,376.239009	28.689505	21.156971	21.156971	18.459637	11.546619	11.546619	8.567764	8.567764	5.515041	5.515041	3.923158	3.923158	-5.07	216,979,361.415534	28.500527	12.449529	7.708008	221.973954	39.699655	44.284931	0	0	0	23.877221	19.178149	4.983979	0	0	12.132734	36.752657	11.452591	29.695199	49.077984	46.154919	4.983979	0	13.530619	43.088643	53.721949	11.499024	19.273545	11.374773	11.499024	0	82.576132	25.785031	6.923737	11.257379	42.464569	0	10.902925	187.03	50.056247	39.604258	23.731166	22.346365	10.463361	18.076074	43.32194	0	4.983979	9.473726	11.22555	0	52.504272	37.788144	1.995086	-4.272501	11.471849	0	-0.639461	1.427061	0.269231	39	4	13	0	0	0	2	1	3	9	4	13	14	0	0	0	3	2.08202	138.7752	4	0	0	0	1	0	0	4	4	4	0	0	3	0	0	0	0	0	0	0	0	0	2	1	2	1	0	0	0	2	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	CC1=CC(=C(C=C1)OCC2=NC3=C(C=C(C=C3C=C2)OC)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
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5	13.260918	13.260918	0.228256	-1.036043	0.584486	438.524	408.284	438.215472	170	0	0.326278	-0.479703	0.479703	0.326278	1.09375	1.75	2.40625	16.53394	9.930683	2.368477	-2.362792	2.24083	-2.560546	5.878983	-0.152828	2.804793	1.720303	946.358269	23.087211	18.491157	18.491157	15.401086	10.969835	10.969835	8.010271	8.010271	5.773936	5.773936	4.064783	4.064783	-3.19	13,770,099.016539	23.472635	10.906971	5.733882	187.928955	14.7433	12.083682	0	5.90718	0	11.938611	14.905863	4.794537	0	0	54.597304	43.379472	12.965578	12.648723	24.227002	17.84579	10.216698	0	57.780218	6.606882	71.287658	0	5.316789	0	0	0	52.584632	38.506874	0	36.95865	54.597304	0	0	95.94	30.064133	19.490139	25.47964	12.841643	16.690354	4.89991	13.847474	54.597304	5.316789	4.736863	5.203945	0	39.071044	12.820509	2.967176	-1.797369	14.986049	1.373026	3.875619	0	0.4	32	2	7	0	1	1	2	0	2	5	2	7	9	0	0	0	3	2.5671	119.9015	1	0	0	0	0	0	0	1	1	3	2	0	1	1	0	0	0	0	0	0	1	0	0	1	2	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O
6	7.948284	7.948284	0	0	0.755286	359.192	343.064	359.048772	89	1	0.219693	-0.609385	0.609385	0.219693	1.411765	2.235294	3.058824	null	null	null	null	null	null	null	null	2.271222	0.000001	410.848306	11.120956	9.763926	13.46832	7.737183	5.819588	5.819588	4.771432	4.771432	3.775838	3.775838	2.929898	2.929898	0.163636	6,675.121545	13.591953	5.429372	2.622413	134.278362	16.58525	0	0	5.948339	0	0	0	9.967957	0	0	0	49.751241	53.182568	0	41.291797	5.948339	14.97687	5.917906	31.725127	12.278424	23.296893	0	5.733667	5.948339	0	0	27.563467	12.841643	47.209703	24.099023	6.196844	0	5.84267	78.84	0	0	41.291797	17.908086	31.501149	11.984273	5.008913	6.196844	9.967957	11.576338	0	0	8.358734	1.743516	7.884042	8.896237	0.355069	6.033901	0.895168	0	0.636364	17	3	5	1	1	2	0	1	1	4	1	6	0	0	1	1	3	1.2052	61.3921	0	0	0	1	2	0	0	0	0	0	0	0	3	1	1	0	0	0	0	0	0	0	1	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	C1CC2CC3=NC(=NC=C3CC2N(C1)[NH-])N.[Pr]
7	6.044219	6.044219	0.38668	0.38668	0.605321	219.292	202.156	219.148396	86	0	0.219693	-0.367785	0.367785	0.219693	1.375	2.25	3.125	15.420445	9.77963	2.344768	-2.412711	2.321747	-2.522537	5.286802	0.084941	2.271222	1.927503	405.361437	11.120956	9.263926	9.263926	7.737183	5.85418	5.85418	4.815864	4.815864	3.818787	3.818787	2.965496	2.965496	-1.2	6,675.121545	9.986224	3.676171	1.560057	94.823383	5.733667	0	0	5.948339	0	0	5.84267	14.97687	0	0	0	37.164644	24.477369	0	0	5.948339	14.97687	11.760576	31.725127	12.278424	17.454223	0	11.576338	5.948339	0	0	27.563467	12.841643	5.917906	24.099023	6.196844	0	0	81.06	0	0	0	17.908086	25.080328	18.405095	0	11.205756	9.967957	11.576338	0	0	8.399551	1.993516	7.964165	7.070297	0.46618	6.266679	1.006279	0	0.636364	16	4	5	1	1	2	0	1	1	5	2	5	0	0	1	1	3	0.1117	61.2578	0	0	0	1	2	0	0	0	0	0	0	0	3	0	2	0	0	0	0	0	0	0	1	0	0	2	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	C1CC2CC3=NC(=NC=C3CC2N(C1)N)N
8	11.207411	11.207411	0.358103	-0.409471	0.865943	324.444	298.236	324.195805	126	0	0.210933	-0.496737	0.496737	0.210933	1.25	2.083333	2.791667	16.465321	9.578456	2.433971	-2.477579	2.523295	-2.391744	5.808154	-0.344394	2.661658	1.687085	756.587197	16.681434	14.241849	14.241849	11.70704	8.999035	8.999035	7.42169	7.42169	6.335488	6.335488	5.015619	5.015619	-1.87	512,499.659037	15.645716	6.210651	2.514187	142.918535	9.84339	5.749512	6.196844	5.516701	0	0	0	4.983979	0	6.578936	6.07602	61.487645	17.696186	18.599988	14.827369	10.902925	0	23.671624	31.787253	7.109798	48.680719	5.749512	9.720841	0	5.749512	0	12.216325	0	23.671624	37.350704	43.117268	0	10.902925	43.6	6.103966	5.106527	0	23.671624	28.63671	19.262465	7.109798	30.462312	17.638934	4.736863	5.373877	0	3.270545	12.268584	2.06263	3.137408	8.022928	8.50671	4.010649	1.680002	0.47619	24	2	3	3	0	3	1	1	2	2	1	3	4	3	0	3	5	3.9343	94.6405	0	1	1	0	1	1	0	0	0	0	0	0	0	1	0	0	0	1	0	1	0	0	0	0	1	4	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	COC1=CC2=C(C=C[NH+]=C2C=C1)C(C3CC4CCC3CC4C=C)O
9	11.193522	11.193522	0.344214	-0.429471	0.841521	323.436	298.236	323.188529	126	0	0.119124	-0.496743	0.496743	0.119124	1.25	2.083333	2.791667	16.465321	9.578456	2.432257	-2.478329	2.523903	-2.39105	5.83433	-0.021663	2.661658	1.687085	756.587197	16.681434	14.189062	14.189062	11.70704	8.942166	8.942166	7.360422	7.360422	6.278461	6.278461	4.963149	4.963149	-1.87	512,499.659037	15.645716	6.210651	2.514187	142.918535	9.84339	5.749512	0	0	0	0	4.983979	0	0	6.578936	6.07602	79.18383	11.583068	18.730465	9.84339	10.902925	4.983979	23.671624	31.787253	7.109798	48.680719	5.749512	4.736863	0	5.749512	0	17.200303	0	23.671624	37.350704	43.117268	0	10.902925	42.35	6.103966	5.106527	0	23.671624	28.63671	19.262465	13.306641	24.265468	17.638934	4.736863	5.359988	0	4.438156	12.19914	1.90638	3.07933	7.849317	8.324708	4.006516	1.669798	0.47619	24	1	3	3	0	3	1	1	2	3	1	3	4	3	0	3	5	4.5152	95.8798	0	1	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	1	4	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCC3CC4C=C)O
10	12.335897	12.335897	0.102923	-0.631226	0.534257	396.487	368.263	396.204907	154	0	0.508429	-0.496743	0.508429	0.496743	1.413793	2.275862	2.965517	16.727942	9.732719	2.440445	-2.50626	2.43335	-2.549969	5.838404	-0.065167	2.767725	1.746813	899.576874	20.380104	17.043564	17.043564	14.138892	10.268648	10.268648	7.751021	7.751021	6.277754	6.277754	4.818545	4.818545	-2.6	5,305,206.225564	19.705012	8.411659	3.812339	171.002631	14.210589	11.853478	0	0	0	6.155366	9.883888	4.794537	0	6.578936	6.07602	62.411417	23.691276	25.275221	19.005126	17.058291	9.883888	11.835812	31.911188	26.806192	48.680719	5.749512	4.736863	4.794537	5.749512	0	48.887287	9.473726	11.835812	31.432798	43.117268	0	10.902925	60.89	12.259332	4.794537	12.648723	11.835812	48.147044	0	20.230378	24.265468	22.538844	14.210589	16.46863	0	19.248517	0.93432	1.787363	1.814613	7.828523	4.905037	8.035787	1.643877	0.478261	29	0	6	0	3	3	1	1	2	6	0	6	6	0	3	3	5	4.354	110.915	0	0	0	0	1	0	0	0	0	1	1	0	2	0	0	0	0	0	0	0	0	0	0	0	1	4	0	0	0	3	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	3	0	0	1	0	0	0	0	CCOC(=O)OC(C1CC2CCN1CC2C=C)C3=C4C=C(C=CC4=NC=C3)OC
11	4.697037	4.697037	1.046965	1.046965	0.780316	213.284	198.164	213.126597	82	0	0.128831	-0.354052	0.354052	0.128831	1	1.8125	2.6875	15.226061	10.188101	2.108231	-2.280084	2.173697	-2.433879	5.796992	0.58534	2.391467	1.972544	489.256618	10.794682	9.186956	9.186956	7.932653	5.748417	5.748417	4.0992	4.0992	3.024709	3.024709	2.12533	2.12533	-1.61	9,451.077594	9.604263	4.100294	1.740433	95.096349	10.216698	5.817863	0	0	0	0	0	4.983979	0	0	18.199101	18.199101	31.56525	5.516701	0	16.720788	10.300767	0	0	31.078935	36.398202	0	10.216698	5.817863	0	0	31.163004	0	0	0	36.398202	0	10.902925	28.16	0	0	0	0	37.513589	5.386224	0	6.066367	40.548534	4.983979	0	0	7.033287	4.561811	1.081975	1.097407	12.531379	0	4.194141	0	0.307692	16	1	3	0	1	1	1	1	2	3	1	3	1	0	1	1	3	1.6444	66.8257	0	0	0	0	1	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	0	0	0	0	C1CN(CCN1)C2=NC3=CC=CC=C3C=C2
12	10.728857	10.728857	0.101132	-0.385262	0.653376	258.281	244.169	258.111676	98	0	0.26968	-0.354052	0.354052	0.26968	1.210526	2	2.736842	16.628229	10.165454	2.126175	-2.280034	2.222009	-2.433891	5.822076	-0.384319	2.467188	1.965156	623.069368	13.242276	10.373316	10.373316	9.237183	6.247855	6.247855	4.540612	4.540612	3.309887	3.309887	2.285835	2.285835	-2.21	33,228.08241	11.856634	4.812526	2.34416	109.749325	10.216698	5.817863	0	0	5.687386	0	10.114318	4.983979	0	0	0	18.199101	43.697984	10.440012	4.923311	22.408174	10.300767	0	0	31.078935	40.446154	0	10.216698	11.505249	0	0	36.086315	0	10.114318	0	30.331835	0	10.902925	71.3	0	10.114318	10.610697	0	42.899813	6.066367	12.132734	12.132734	15.200677	0	0	0	17.138074	14.825171	0.89431	0.933197	8.58729	0	3.788624	0	0.307692	19	1	6	0	1	1	1	1	2	5	1	6	2	0	1	1	3	1.5526	73.4801	0	0	0	0	1	0	0	0	0	0	0	0	3	1	0	0	0	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	1	0	1	0	0	0	0	C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-]
13	4.731334	4.731334	1.07127	1.07127	0.742406	227.311	210.175	227.142248	88	0	0.128832	-0.354033	0.354033	0.128832	0.941176	1.705882	2.529412	15.271375	10.186263	2.145659	-2.328009	2.18212	-2.443272	5.797015	0.311868	2.389789	1.8995	515.611179	11.664926	10.13417	10.13417	8.3265	6.120979	6.120979	4.652475	4.652475	3.41099	3.41099	2.266945	2.266945	-1.61	13,354.141851	10.538069	4.337089	2.105627	101.671262	9.799819	5.817863	0	0	0	0	0	4.983979	0	0	18.199101	25.246773	31.56525	5.516701	0	16.720788	9.883888	0	0	38.126607	36.398202	0	4.89991	5.817863	0	0	43.110586	0	0	0	36.398202	0	10.902925	19.37	0	0	0	0	37.513589	5.386224	0	6.066367	47.179327	4.983979	0	0	9.457512	1.213312	1.08697	1.108148	12.58063	0	4.381641	2.171786	0.357143	17	0	3	0	1	1	1	1	2	3	0	3	1	0	1	1	3	1.9866	71.453	0	0	0	0	1	0	0	0	0	0	0	0	3	0	0	1	0	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	0	0	0	0	CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2
14	11.805791	11.805791	0.060093	0.060093	0.776586	221.324	200.156	221.16484	88	0	0.279122	-0.323126	0.323126	0.279122	1.1875	1.6875	2.125	16.150504	10.09951	2.150425	-2.229954	2.187276	-2.413796	5.926635	-0.861448	2.083479	2.776794	371.159334	12.344935	10.794619	10.794619	7.293512	5.459563	5.459563	5.263423	5.263423	2.363493	2.363493	1.621395	1.621395	-1.35	2,156.400621	12.718259	4.660129	3.662913	97.667187	9.799819	0	6.544756	0	5.90718	0	4.794537	0	0	0	18.199101	24.974377	5.687386	21.143016	9.277568	11.594566	0	0	13.847474	33.004561	29.326004	0	5.316789	5.687386	0	0	38.077983	4.794537	13.847474	11.126903	18.199101	0	0	29.1	0	4.794537	5.90718	11.027787	16.814289	0	0	53.189592	5.316789	0	0.635677	0	11.805791	2.980463	3.157841	0.060093	6.017125	0	4.496917	6.012761	0.461538	16	1	3	0	0	0	1	0	1	1	1	3	3	0	0	0	1	1.94814	67.4451	0	0	0	0	0	0	0	0	0	1	1	0	1	1	0	1	0	0	0	0	1	0	1	2	1	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	1	0	0	0	CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)C
15	12.298082	12.298082	0.14162	0.14162	0.778999	261.409	234.193	261.209264	106	0	0.224444	-0.325585	0.325585	0.224444	1.052632	1.526316	1.947368	16.149057	9.76488	2.268776	-2.294575	2.344078	-2.260697	5.922787	-0.11826	2.405336	2.80502	404.373585	14.466255	12.968726	12.968726	8.975493	7.337228	7.337228	5.552422	5.552422	4.531102	4.531102	2.660834	2.660834	-1.31	13,594.960812	15.746529	6.740002	3.823897	117.157151	5.316789	0	0	5.90718	0	0	4.794537	0	0	0	38.970313	49.651833	12.108208	0	4.794537	11.594566	0	5.41499	60.301972	5.316789	29.326004	0	5.316789	5.687386	0	0	5.90718	4.794537	19.262465	57.581401	18.199101	0	0	29.1	0	4.794537	11.32217	6.420822	36.076754	0	0	32.046576	26.088	0	0	0	12.298082	3.097755	3.386409	0.14162	6.096629	3.782536	10.613636	0	0.588235	19	1	2	0	0	0	1	0	1	1	1	2	6	0	0	0	1	4.84844	82.4687	0	0	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	1	0	1	2	1	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	CCC(CC)(CC)CC(=O)NC1=C(C=CC=C1C)C
16	10.072109	10.072109	0.075253	-0.076174	0.629755	374.278	354.118	373.067741	120	0	0.171751	-0.504224	0.504224	0.171751	1.26087	2	2.695652	79.918731	9.873971	2.273372	-2.242154	2.431773	-2.284411	9.103703	0.305726	2.739927	2.133966	715.054707	16.396977	12.873941	14.459938	11.113392	7.728562	8.52156	5.887582	6.680581	4.439616	5.293802	3.28631	3.916598	-1.78	208,541.298244	16.091008	6.768441	3.142086	144.563507	10.213055	0	11.499024	0	0	0	4.89991	0	0	6.578936	36.407855	45.107487	25.552175	4.47272	10.213055	15.929944	4.89991	0	12.338728	19.634269	70.216232	11.499024	0	0	11.499024	15.929944	34.747234	6.420822	0	22.608261	53.525878	0	0	43.7	0	10.213055	17.41693	4.47272	37.181994	5.563451	6.066367	24.275121	39.541523	0	0.605448	3.461757	2.352383	20.125692	3.354032	-0.001936	12.018626	2.739047	6.428284	0	0.263158	23	2	3	0	1	1	2	0	2	3	2	4	3	0	0	0	3	4.0363	96.0976	0	0	0	0	0	0	2	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Br
17	13.484016	13.484016	0.11531	-1.0861	0.651866	399.314	375.122	398.105165	142	0	0.341224	-0.480281	0.480281	0.341224	1.307692	2	2.615385	35.498263	9.678886	2.514025	-2.337214	2.543718	-2.352231	6.449378	-0.138812	3.225473	1.999283	725.011633	18.896977	14.946549	16.458407	12.40272	9.306461	10.06239	7.466179	8.222108	5.904374	6.754314	4.657564	5.161485	-1.26	867,290.866252	19.500166	7.773309	3.338342	163.366286	9.84339	10.772145	12.390127	0	0	5.969305	4.794537	4.794537	0	0	55.808903	43.231011	10.978442	5.022633	19.432465	34.95443	0	11.332897	58.29031	6.606882	27.238537	5.749512	4.736863	0	5.749512	23.20188	23.46596	11.215359	11.332897	67.790929	6.066367	10.045267	0	63.6	17.991178	9.589074	21.578023	17.902179	37.66756	12.841643	6.066367	0	6.923737	33.04527	5.287124	12.722462	24.278776	9.161866	0.961006	-0.349947	1.715311	8.053762	1.641861	0	0.6	26	1	4	2	0	2	1	0	1	3	1	6	7	1	0	1	3	5.5624	101.5433	1	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	1	0	2	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
18	9.952136	9.952136	0.17676	0.17676	0.865042	287.79	269.646	287.107692	104	0	0.133986	-0.506384	0.506384	0.133986	1.2	1.95	2.7	35.495692	9.876854	2.235993	-2.218429	2.360376	-2.237875	6.316236	0.337656	2.608931	2.121243	611.887111	14.11252	11.512514	12.268443	9.647867	6.896794	7.274759	5.477946	5.885146	4.043127	4.34586	2.943004	3.129265	-1.51	48,734.824394	13.472017	5.468668	2.537168	124.16471	10.006437	5.749512	0	0	0	0	0	0	0	0	41.932775	42.291582	19.007419	5.022633	5.106527	11.60094	4.89991	0	12.338728	20.137185	64.177557	5.749512	0	0	5.749512	11.60094	30.143622	6.420822	0	22.608261	42.464569	5.022633	0	23.47	0	5.106527	11.667418	5.022633	19.510334	16.690354	0	18.199101	36.21305	11.60094	0	6.065429	2.335932	10.396687	3.72007	0.456266	14.226038	0.967427	1.967781	2.142147	0.294118	20	1	2	0	1	1	2	0	2	2	1	3	1	0	0	0	3	3.6654	82.6028	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	2	1	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	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl
19	10.372949	10.372949	0.082069	-0.110633	0.744422	311.381	290.213	311.152144	120	0	0.165215	-0.507933	0.507933	0.165215	1.130435	1.956522	2.73913	16.303622	9.762276	2.354294	-2.414353	2.508316	-2.383739	5.827604	0.182366	2.528404	1.977943	784.669572	16.137464	13.21114	13.21114	11.096555	8.237996	8.237996	6.539439	6.539439	5.129154	5.129154	4.193094	4.193094	-2.2	230,036.724412	14.395932	5.167557	2.089027	135.173965	15.319582	5.749512	11.499024	0	0	0	4.89991	0	0	0	12.990104	66.260128	18.150049	0	15.319582	0	4.89991	0	32.228043	13.089513	40.955823	28.375438	0	0	17.248535	0	33.309005	12.841643	0	36.076754	24.265468	0	11.126903	63.93	0	15.319582	23.290376	5.563451	49.042332	5.563451	12.132734	12.132734	11.823647	0	0	0	2.49576	30.370612	4.922408	0.026774	7.287088	2.836337	4.227688	0	0.368421	23	3	4	1	1	2	2	0	2	4	3	4	2	0	0	0	4	3.3357	88.8854	0	0	0	0	0	0	3	0	0	0	0	0	1	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	3	3	0	0	0	0	0	0	0	0	0	0	CCCN1CCC2=C3C1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O
20	10.269581	10.269581	0.090762	-0.11717	0.650189	283.327	266.191	283.120843	108	0	0.165215	-0.507933	0.507933	0.165215	1.095238	1.904762	2.714286	16.303617	9.765059	2.343184	-2.395244	2.504869	-2.350524	5.827408	0.227292	2.45717	2.076924	754.18582	14.72325	11.796926	11.796926	10.058551	7.161875	7.161875	5.984078	5.984078	4.775113	4.775113	3.735537	3.735537	-2.2	83,371.768834	12.533861	4.148395	1.656055	122.444081	15.319582	5.749512	11.499024	0	0	0	4.89991	0	0	0	6.066367	60.342222	18.150049	0	15.319582	0	4.89991	0	18.883484	13.592428	40.955823	28.375438	0	0	17.248535	0	33.81192	12.841643	0	22.732195	24.265468	0	11.126903	63.93	0	15.319582	23.290376	5.563451	36.076754	11.629819	6.066367	12.132734	11.947582	0	0	0	2.315204	30.079645	4.828188	0.002851	7.17832	1.697513	0.958293	2.106653	0.294118	21	3	4	1	1	2	2	0	2	4	3	4	0	0	0	0	4	2.5555	79.6514	0	0	0	0	0	0	3	0	0	0	0	0	1	0	0	1	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	3	3	0	0	0	0	0	0	0	0	0	0	CN1CCC2=C3C1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O
21	10.576572	10.576572	0.273219	0.273219	0.871295	281.355	262.203	281.141579	108	0	0.165453	-0.503819	0.503819	0.165453	1.190476	2.047619	2.857143	16.474097	9.767224	2.336481	-2.394816	2.495322	-2.350412	5.819441	0.227647	2.507432	2.020786	723.398533	14.560113	12.388097	12.388097	10.202709	7.41635	7.41635	5.979455	5.979455	4.925272	4.925272	3.830952	3.830952	-2	102,120.178926	12.719008	4.5	1.704142	124.3341	9.84339	0	11.499024	0	0	0	4.89991	0	0	0	24.265468	48.209488	18.150049	7.109798	9.84339	0	4.89991	0	18.883484	20.702226	47.02219	22.625927	4.736863	0	11.499024	0	30.708663	12.841643	0	22.732195	30.331835	0	11.126903	32.7	0	5.106527	5.749512	11.791353	24.949851	22.253806	7.109798	6.066367	36.21305	4.736863	5.284182	0	2.42664	10.576572	6.140669	0.823189	10.829796	2.031387	1.095824	3.791742	0.333333	21	1	3	1	1	2	2	0	2	3	1	3	1	0	0	0	4	3.1529	82.8738	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	2	2	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC)O
22	10.275348	10.275348	0.110706	-1.196362	0.482826	385.424	362.24	385.175004	148	0	0.167146	-0.393567	0.393567	0.167146	1.142857	1.928571	2.642857	16.562553	10.078531	2.435389	-2.170186	2.317034	-2.326369	5.824046	-0.051066	3.246439	1.569718	934.478502	19.672998	15.38116	15.38116	13.579719	9.186211	9.186211	7.010294	7.010294	4.917912	4.917912	3.505682	3.505682	-2.59	3,705,030.840169	18.758485	7.801177	3.445964	161.208052	25.373234	24.639219	23.209642	0	0	0	4.5671	14.951936	0	0	30.331835	18.90801	6.041841	12.934202	20.056445	16.981741	19.519035	0	43.9262	11.923671	48.549927	0	5.316789	5.817863	0	0	65.799239	11.157685	0	18.71509	42.986475	0	11.163878	125.55	24.5398	15.319582	12.648723	16.981741	6.420822	18.218092	4.5671	18.199101	39.325196	4.736863	7.128934	0	12.938778	32.922066	2.226149	0.582338	10.259051	-0.394737	1.670755	0	0.421053	28	4	9	0	1	1	1	2	3	9	4	9	6	0	1	1	4	0.4809	101.5631	0	3	3	0	4	0	0	0	0	0	0	0	4	1	0	0	0	0	0	0	0	0	1	0	1	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	CC(CC1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
23	10.187618	10.187618	0.009188	-0.042989	0.632265	253.301	238.181	253.110279	96	0	0.165212	-0.504244	0.504244	0.165212	1.052632	1.947368	2.842105	16.303429	9.774514	2.306548	-2.340612	2.476427	-2.331306	5.817673	0.402629	2.434559	2.06486	678.689418	12.982763	10.479849	10.479849	9.25402	6.648173	6.648173	5.306625	5.306625	4.266261	4.266261	3.430391	3.430391	-2	40,360.114527	10.88	3.746098	1.419647	111.074933	15.529843	0	11.499024	0	0	0	0	0	0	0	24.265468	47.706573	11.605292	0	10.213055	0	5.316789	0	18.883484	6.544756	47.02219	22.625927	5.316789	0	11.499024	0	16.757811	12.841643	0	22.732195	30.331835	0	11.126903	52.49	0	10.213055	11.499024	6.041841	36.076754	11.126903	6.066367	18.199101	11.383156	0	0	0	0	23.477102	5.608604	-0.033801	10.056934	1.890646	1.000515	0	0.25	19	3	3	1	1	2	2	0	2	3	3	3	0	0	0	0	4	2.5077	73.3593	0	0	0	0	0	0	2	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	C1CNC2CC3=C(C4=CC=CC1=C24)C(=C(C=C3)O)O
24	5.515558	5.515558	0.364358	0.364358	0.867228	297.398	274.214	297.172879	116	0	0.160531	-0.492859	0.492859	0.160531	1	1.681818	2.363636	16.507798	9.874375	2.24451	-2.225057	2.378226	-2.238062	5.510835	0.337545	2.730044	2.122033	639.383485	15.526733	13.503833	13.503833	10.723877	7.70895	7.70895	5.881518	5.881518	4.479856	4.479856	3.260631	3.260631	-2	145,369.371728	14.917355	6.405827	2.813413	132.024185	14.373636	0	11.499024	0	0	0	0	0	0	0	30.331835	42.291582	19.007419	14.219595	9.473726	0	4.89991	0	12.338728	34.35678	59.154924	11.499024	9.473726	0	11.499024	0	39.25669	6.420822	0	22.608261	42.464569	0	0	21.7	0	0	0	5.917906	31.009358	16.690354	14.219595	0	54.412151	9.473726	10.987862	0	2.399424	0	4.063679	1.993384	15.017489	1.037223	2.08166	5.585945	0.368421	22	0	3	0	1	1	2	0	2	3	0	3	3	0	0	0	3	3.3236	89.032	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	2	1	0	0	0	2	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)OC)OC
25	3.601341	3.601341	0.539975	0.539975	0.739261	253.389	230.205	253.18305	100	0	0.00791	-0.313915	0.313915	0.00791	0.842105	1.421053	2.052632	14.886824	10.06864	2.01599	-2.133803	2.039337	-2.287241	5.157418	0.53386	2.45782	1.630004	449.631204	13.338653	11.67928	11.67928	9.343337	7.156301	7.156301	5.134046	5.134046	3.362566	3.362566	2.325467	2.325467	-1.6	28,392.739329	13.822968	7.751562	5.271102	116.228012	5.316789	0	0	0	0	0	0	0	0	0	60.663671	43.857861	6.041841	0	0	0	5.316789	0	32.228043	6.544756	71.790574	0	5.316789	0	0	0	12.586597	12.841643	0	24.471462	60.663671	0	0	12.03	0	0	0	6.041841	19.3864	17.547725	0	0	72.904196	0	0	0	0	3.601341	2.838492	0	21.921646	3.459541	3.345646	0	0.333333	19	1	1	0	0	0	2	0	2	1	1	1	7	0	0	0	2	3.84	82.3737	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	CC(CC1=CC=CC=C1)NCCCC2=CC=CC=C2
26	12.727093	12.727093	0.137217	-0.950833	0.502911	358.354	340.21	358.12772	136	0	0.336752	-0.459535	0.459535	0.336752	1.307692	2.038462	2.692308	16.629606	9.831737	2.419514	-2.264945	2.404511	-2.320278	5.937226	-0.430546	3.007108	2.253782	956.968867	19.007707	14.769634	14.769634	12.307438	8.059811	8.059811	6.297298	6.297298	4.112904	4.112904	3.135965	3.135965	-3.23	690,504.202657	17.588462	6.583206	2.915249	148.356637	10.053652	16.951307	0	0	5.697039	5.969305	10.114318	9.423576	0	0	12.132734	44.074642	11.260491	22.297421	19.08375	17.002707	15.630115	0	39.716821	0	56.541093	0	5.316789	0	0	0	27.309909	9.5314	10.114318	39.176306	45.492363	0	11.033401	120.39	16.810522	14.908855	17.37411	27.990932	0	0	45.89405	0	15.630115	9.365902	10.099539	0	24.028855	22.353708	2.174754	-1.56629	5.049865	-0.36202	6.721589	0	0.352941	26	1	9	0	1	1	1	1	2	8	1	9	4	0	0	0	3	2.6434	91.3031	0	0	0	0	2	0	0	0	0	1	1	0	3	1	0	0	0	0	0	3	0	0	0	0	1	1	1	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	CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC3=NON=C32)C(=O)OC(C)C
27	6.248544	6.248544	0.425996	0.425996	0.662439	321.877	301.717	321.106646	112	0	0.165473	-0.317308	0.317308	0.165473	1.47619	2.238095	2.952381	35.495692	10.136828	2.23631	-2.25909	2.304446	-2.339088	7.796638	0.208018	2.613532	2.074377	715.870655	15.1459	12.59754	14.247896	9.952397	7.204674	8.029852	6.014993	6.851429	4.042923	4.602562	2.896997	3.421437	-0.97	57,382.697695	14.946157	5.670392	2.84689	135.559059	4.5671	0	5.156436	0	0	0	4.89991	4.983979	0	12.628789	23.250065	38.467397	30.698743	11.033401	0	35.26313	14.450988	0	45.059002	6.544756	34.367944	0	0	0	0	24.229729	27.037585	13.089513	0	26.334663	28.938295	5.022633	11.033401	21.06	0	0	0	6.041841	35.33004	16.653257	0	6.066367	59.993376	11.60094	2.205645	10.781553	7.003794	1.51077	4.699417	0	4.408013	2.276542	9.280932	0	0.4375	21	0	3	0	1	1	1	1	2	4	1	5	2	0	0	0	3	4.1487	91.298	0	0	0	0	2	0	0	0	0	0	0	0	3	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC1CN2C3=C(CN1CC=C(C)C)C=C(C=C3N=C2S)Cl
28	12.007949	12.007949	0.081562	-0.777917	0.679382	440.135	424.007	437.957852	120	0	0.244163	-0.369423	0.369423	0.244163	1.130435	1.73913	2.26087	79.919764	10.023595	2.238433	-2.212784	2.334528	-2.286305	9.10846	-0.118414	2.450346	2.521357	754.933839	17.1459	12.691228	15.863221	10.807438	6.922964	8.508961	5.220277	6.928951	3.427107	4.810109	2.31206	3.768328	-1.66	100,503.376149	17.690087	7.274177	4.003213	151.2611	11.050456	6.041841	5.783245	5.90718	0	0	9.589074	0	0	0	43.992622	43.676394	25.759728	0	9.589074	49.237699	0	5.733667	19.889315	5.316789	62.033996	0	11.050456	5.687386	0	31.859888	11.690425	4.794537	6.923737	34.45047	45.343641	0	0	72.19	11.949021	9.589074	5.783245	16.814289	14.508891	6.923737	6.066367	37.255573	37.176676	5.733667	1.500376	6.893213	23.832484	3.111806	8.365459	-0.615258	10.169666	0	3.40892	0	0.176471	23	3	4	0	0	0	2	0	2	3	2	6	5	0	0	0	2	4.36112	98.5836	0	0	0	0	0	0	0	0	0	2	2	0	0	1	1	0	0	0	0	0	1	0	1	1	2	0	0	0	0	0	0	2	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	CC1=CC(=C(C=C1)C(=O)C)NC(C2=C(C=CC=C2Br)Br)C(=O)N
29	12.666473	12.666473	0.292586	-1.299064	0.625774	359.451	338.283	359.130363	132	0	0.197301	-0.493102	0.493102	0.197301	1.2	2.04	2.84	32.197279	10.191377	2.143918	-2.110952	2.221381	-2.063208	7.836006	0.171585	3.057036	1.719427	845.883723	17.648054	14.319949	15.136446	12.185872	8.08112	9.400052	5.624561	6.990979	3.86023	5.020511	2.476	3.576067	-2.25	698,309.593373	17.5691	8.22144	4.236502	148.609616	14.457704	5.749512	5.156436	0	0	0	9.192877	4.983979	0	0	12.132734	25.122838	31.897796	39.886634	13.682624	21.83297	14.951936	0	24.253849	20.323561	47.786058	5.749512	4.736863	0	5.749512	0	39.484396	21.289286	6.923737	17.678201	41.685115	0	11.033401	77.1	10.799569	4.208898	0	24.123054	34.461114	0	13.306641	37.255573	14.951936	9.473726	23.456222	0	11.879469	0.466496	3.350857	1.058983	9.468801	2.502316	3.168331	0.370747	0.333333	25	1	6	0	0	0	1	2	3	5	1	7	8	0	0	0	3	2.98942	97.1681	0	0	0	0	3	1	0	0	0	0	0	0	2	1	0	0	0	1	0	0	0	0	0	0	1	1	0	0	0	2	0	0	0	1	0	0	0	1	0	0	0	2	0	0	0	0	0	0	0	1	0	0	0	2	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC
30	12.083387	12.083387	0.045143	-4.392062	0.087976	536.735	479.279	536.395424	216	0	0.267671	-0.756118	0.756118	0.267671	0.833333	1.305556	1.75	31.204695	10.037433	2.169386	-2.278246	2.377559	-2.377104	7.454019	-0.87	2.802669	3.647964	570.957352	27.125263	24.063403	24.95783	17.093465	14.2943	15.754894	10.95167	12.362495	6.297678	7.261779	3.821415	4.550049	-0.5	27,666,436.109101	35.5	22.480839	25.162222	221.593416	28.477588	13.151638	0	5.90718	7.822697	0	9.359585	0	0	0	96.81524	6.420822	20.075376	33.853864	32.520385	13.729877	5.316789	0	115.76085	54.55609	0	0	10.2102	0	0	7.822697	71.050267	23.143943	0	109.656883	0	0	0	96.92	13.926664	14.252997	25.6657	17.448609	12.841643	90.580479	0	21.143016	12.240526	13.784357	27.490498	0	23.959911	2.803595	0	-0.045143	0	19.320933	2.864905	2.910857	0.962963	36	1	8	0	0	0	0	0	0	6	1	9	26	0	0	0	0	5.5869	145.7626	0	0	0	0	0	0	0	0	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	13	CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
31	12.095732	12.095732	0.029518	-4.142062	0.077297	537.743	479.279	537.402701	216	0	0.471985	-0.377196	0.471985	0.377196	0.833333	1.305556	1.75	31.204695	10.037433	2.243254	-2.239917	2.426808	-2.372478	7.469337	-0.869966	2.802669	3.647964	570.957352	27.125263	24.102368	24.996795	17.093465	14.311726	15.807171	10.973012	12.426521	6.307739	7.291961	3.827876	4.569433	-0.5	27,666,436.109101	35.5	22.480839	25.162222	221.593416	19.430094	13.151638	0	5.90718	0	7.822697	13.842032	4.565048	0	0	96.81524	6.420822	20.075376	33.853864	32.520385	13.729877	5.316789	0	115.76085	54.55609	0	0	5.316789	0	0	7.822697	75.943679	23.143943	0	109.656883	0	0	0	94.09	13.926664	14.252997	25.6657	17.448609	12.841643	90.580479	0	21.143016	12.240526	13.784357	27.879387	0	21.892277	2.824003	0	-0.029518	0	19.437634	3.059283	3.242489	0.962963	36	2	8	0	0	0	0	0	0	5	2	9	26	0	0	0	0	6.2189	147.9814	0	0	0	0	0	0	0	0	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	13	CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(O)OCC[N+](C)(C)C)OC
32	9.726528	9.726528	0.090185	-0.420185	0.707819	165.236	150.116	165.115364	66	0	0.093965	-0.386793	0.386793	0.093965	1.25	1.833333	2.333333	16.268421	10.042307	2.123918	-2.174765	2.145997	-2.280715	5.179029	0.139889	2.167053	2.711041	222.540006	8.974691	7.488665	7.488665	5.753219	4.156916	4.156916	2.932871	2.932871	2.070042	2.070042	1.09676	1.09676	-0.86	606.774939	9.229767	4.236737	2.061453	73.235268	10.423316	0	0	0	0	0	0	0	0	0	30.331835	19.534861	6.041841	6.103966	5.106527	0	5.316789	0	19.069544	7.047672	35.895287	0	5.316789	0	0	0	18.19604	0	0	18.591155	30.331835	0	0	32.26	6.103966	5.106527	6.041841	0	5.563451	0	0	44.303245	5.316789	0	0	0	0	12.739695	0.957731	0	9.756	-0.420185	1.956019	1.844074	0.4	12	2	2	0	0	0	1	0	1	2	2	2	3	0	0	0	1	1.3279	49.9235	0	1	1	0	0	0	0	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	CC(C(C1=CC=CC=C1)O)NC
33	12.490434	12.490434	0.034819	-0.802332	0.542437	364.781	347.645	364.071366	132	0	0.342036	-0.506895	0.506895	0.342036	1.2	1.96	2.72	35.495692	9.99528	2.380879	-2.163284	2.373689	-2.193786	6.33336	-0.113535	3.253094	2.014635	782.261236	18.137464	13.438401	14.194329	11.863081	7.839321	8.217285	6.060239	6.438203	4.064545	4.486291	2.779775	2.995636	-2.31	539,079.976321	17.511019	6.897395	3.857476	148.861709	19.686781	29.270408	5.783245	0	0	5.969305	4.794537	4.794537	0	0	29.829	12.999757	24.471462	11.1266	29.275855	23.35349	0	0	38.07728	0	46.519984	11.499024	0	0	11.499024	11.60094	40.277504	20.689085	0	29.265999	30.370447	5.022633	0	96.36	23.572295	19.802129	40.561536	6.420822	6.066367	6.07602	19.075777	6.07602	0	21.074666	10.810129	6.05207	24.617847	19.716224	-0.176045	-2.044767	0.957644	6.126408	1.718268	0	0.333333	25	2	6	0	2	2	1	0	1	6	2	7	0	0	1	1	3	2.6916	89.9281	0	0	0	0	0	0	2	0	0	2	2	0	0	0	0	0	0	0	0	3	0	0	0	0	1	2	0	1	1	2	0	1	0	0	1	0	1	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
34	12.129011	12.129011	0.118222	-0.118222	0.40994	520.946	512.882	518.796651	106	0	0.255887	-0.505581	0.505581	0.255887	1.142857	1.809524	2.47619	126.912704	10.040063	2.237779	-2.037348	2.370576	-2.029773	14.111918	-0.110326	2.722271	2.128095	779.250894	15.1459	10.453457	15.782948	9.952397	5.964762	8.629508	4.5352	7.489506	3.114839	4.994807	2.138687	3.851757	-0.86	65,889.843222	15.051788	5.73471	2.886017	151.390441	10.423316	5.749512	0	0	5.90718	0	4.794537	0	0	0	0	96.422065	20.394125	8.945439	9.901065	77.694449	0	0	0	5.316789	53.97436	5.749512	5.316789	5.687386	5.749512	54.450758	11.013707	4.794537	3.570182	11.126903	39.277274	0	11.649125	49.33	0	9.901065	11.656692	14.518544	20.384472	0	12.132734	24.275121	59.767547	0	2.219267	8.809378	12.129011	12.595214	3.159456	0.023418	9.372541	1.811713	0	0	0	21	2	3	0	1	1	2	0	2	2	2	6	1	0	0	0	3	5.0145	99.1665	0	0	0	0	0	0	1	0	0	1	1	0	0	1	0	0	0	0	0	0	1	0	1	0	2	1	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	C1=CC2=C(C=C1I)C(=CC3=CC(=C(C(=C3)Br)O)Br)C(=O)N2
35	13.646561	13.646561	0.083443	-0.083443	0.318664	473.594	446.378	473.166079	174	0	0.194628	-0.507966	0.507966	0.194628	0.882353	1.588235	2.323529	32.133534	9.972518	2.217466	-2.25647	2.411107	-2.327784	7.224421	0.103628	3.233689	1.388562	1,288.742785	23.492989	18.866986	19.683483	16.58052	11.631837	12.448333	8.637787	9.689986	6.271602	7.473231	4.449269	5.687564	-3.35	88,638,046.157562	22.442612	9.872689	4.786073	202.404694	14.949918	23.855417	5.783245	0	0	0	9.694447	0	0	11.336786	6.420822	98.224645	32.634951	0	19.744455	27.206175	4.89991	0	19.262465	26.241151	77.856941	27.689134	4.736863	0	17.248535	11.336786	47.137361	0	0	35.183905	66.730038	0	20.526743	70	0	15.007592	17.282269	17.733785	45.910524	30.599251	42.464569	24.265468	4.89991	4.736863	6.75661	1.45594	16.895255	20.439538	2.027913	1.008903	19.219442	3.848741	3.847657	0	0.25	34	2	5	0	1	1	3	1	4	6	2	6	7	0	1	1	5	6.0752	136.2511	0	0	0	0	0	0	2	0	0	1	1	0	1	0	0	0	1	0	0	0	0	0	0	0	3	1	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	2	2	0	0	1	0	0	0	0	0	1	0	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
36	13.107922	13.107922	0.033471	-3.748318	0.646392	416.474	395.306	416.120606	152	0	0.304657	-0.481181	0.481181	0.304657	1.172414	1.896552	2.62069	32.233272	9.918187	2.282587	-2.246621	2.326154	-2.385422	7.891313	-0.136762	2.994124	1.6215	1,169.359299	20.595647	15.637071	16.453568	13.848174	9.436286	10.919449	7.252704	8.966684	5.369289	6.905692	4.065639	5.336127	-2.71	4,103,818.744539	19.599703	7.606634	3.902338	167.569987	9.673627	5.817221	0	10.023291	0	5.969305	4.794537	17.530307	0	0	18.199101	55.157752	29.18345	11.316305	22.709277	26.895521	9.289195	0	43.165367	0	65.605537	0	4.722095	4.390415	0	0	30.10257	34.204228	5.817221	24.099023	53.42642	0	10.902925	88.4	21.809817	17.602749	17.358146	25.807221	34.293039	12.132734	0	28.832568	4.722095	5.106527	43.227293	0	11.085414	10.096442	3.106034	-1.33546	12.280608	1.818588	0.386065	-3.748318	0.285714	29	2	6	1	0	1	2	1	3	4	2	8	6	0	0	0	4	3.0909	106.7253	1	0	0	0	1	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	1	2	3	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	C1CC2=C(CC1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O
37	12.426161	12.426161	0.004722	-0.004722	0.900873	245.326	226.174	245.152812	96	0	0.294534	-0.376882	0.376882	0.294534	1.166667	1.777778	2.333333	16.144101	10.290299	2.154699	-2.075517	2.138801	-2.221784	5.491099	0.629728	2.543216	2.603961	593.491932	13.284093	11.266777	11.266777	8.519745	6.126217	6.126217	4.73556	4.73556	2.987225	2.987225	2.023209	2.023209	-1.97	12,380.374609	12.485967	4.72229	2.056945	106.841797	5.316789	5.687386	0	0	5.559267	0	9.47634	4.681803	0	0	18.199101	32.903946	13.089513	11.381314	0	5.687386	9.363606	7.047672	26.813052	5.316789	46.379567	5.687386	10.876055	5.687386	0	0	15.405447	7.047672	6.923737	19.541402	35.126373	0	5.687386	38.96	0	4.794537	11.601108	5.687386	11.381314	0	4.681803	62.832522	5.316789	0	3.557963	0	12.426161	3.218128	2.494178	0	9.902511	0	6.003004	1.898056	0.357143	18	1	4	0	0	0	1	1	2	4	1	4	3	0	0	0	2	2.30472	74.5057	0	0	0	0	2	0	0	0	0	0	0	0	2	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	0	1	0	0	0	0	0	0	0	0	0	0	0	0	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(C)C

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