Datasets:

katielink
/

moleculenet-benchmark

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Subset (10)

bace · 1.51k rows

Split (3)

train · 1.21k rows

smiles stringlengths 17 198	CID stringlengths 6 9	Unnamed: 3 float64	pIC50 float64 2.7 10.5	MW float64 138 1.35k	AlogP float64 -3.95 7.62	HBA int64 0 12	HBD int64 0 15	RB int64 0 40	HeavyAtomCount int64 10 97	ChiralCenterCount int64 0 10	ChiralCenterCountAllPossible int64 0 12	RingCount int64 0 7	PSA float64 16.6 525	Estate float64 23.3 275	MR float64 39.2 336	Polar float64 19.7 148	sCH3_Key int64 0 1	dCH2_Key int64 0 1	ssCH2_Key int64 0 1	dsCH_Key int64 0 1	aaCH_Key int64 0 1	sssCH_Key int64 0 1	dssC_Key int64 0 1	aasC_Key int64 0 1	aaaC_Key int64 0 1	ssssC_Key int64 0 1	sNH3_Key int64 0 1	sNH2_Key int64 0 1	ssNH2_Key int64 0 1	dNH_Key int64 0 1	ssNH_Key int64 0 1	aaNH_Key int64 0 1	sssNH_Key int64 0 1	dsN_Key int64 0 1	aaN_Key int64 0 1	sssN_Key int64 0 1	aasN_Key int64 0 1	sOH_Key int64 0 1	dO_Key int64 0 1	ssO_Key int64 0 1	aaO_Key int64 0 1	aOm_Key int64 0 1	sOm_Key int64 0 1	sF_Key int64 0 1	ssS_Key int64 0 1	aaS_Key int64 0 1	ddssS_Key int64 0 1	sCl_Key int64 0 1	sBr_Key int64 0 1	sCH3_Cnt int64 0 11	dCH2_Cnt int64 0 1	ssCH2_Cnt int64 0 25	dsCH_Cnt int64 0 4	aaCH_Cnt int64 0 22	sssCH_Cnt int64 0 14	dssC_Cnt int64 0 13	aasC_Cnt int64 0 10	aaaC_Cnt int64 0 4	ssssC_Cnt int64 0 3	sNH3_Cnt int64 0 1	sNH2_Cnt int64 0 2	ssNH2_Cnt int64 0 2	dNH_Cnt int64 0 1	ssNH_Cnt int64 0 9	aaNH_Cnt int64 0 2	sssNH_Cnt int64 0 1	dsN_Cnt int64 0 2	aaN_Cnt int64 0 4	sssN_Cnt int64 0 3	aasN_Cnt int64 0 1	sOH_Cnt int64 0 3	dO_Cnt int64 0 10	ssO_Cnt int64 0 4	aaO_Cnt int64 0 1	aOm_Cnt int64 0 4	sOm_Cnt int64 0 4	sF_Cnt int64 0 10	ssS_Cnt int64 0 2	aaS_Cnt int64 0 1	ddssS_Cnt int64 0 2	sCl_Cnt int64 0 2	sBr_Cnt int64 0 1	sCH3_Sum float64 0 51.2	dCH2_Sum int64 0 7	ssCH2_Sum float64 -0.74 82.7	dsCH_Sum float64 0 17.6	aaCH_Sum float64 0 75.9	sssCH_Sum float64 -4.79 25.7	dssC_Sum float64 -0.02 15.6	aasC_Sum float64 0 20.9	aaaC_Sum float64 0 9.04	ssssC_Sum float64 -15.56 4.35	sNH3_Sum float64 0 9.06	sNH2_Sum float64 0 17.7	ssNH2_Sum float64 0 11.3	dNH_Sum int64 0 13	ssNH_Sum float64 0 51.7	aaNH_Sum float64 0 10.9	sssNH_Sum int64 0 4	dsN_Sum float64 0 14.9	aaN_Sum float64 0 18	sssN_Sum float64 0 13	aasN_Sum float64 0 4.62	sOH_Sum float64 0 51.3	dO_Sum float64 0 197	ssO_Sum float64 0 35.7	aaO_Sum float64 0 9.06	aOm_Sum float64 0 60.5	sOm_Sum float64 0 82.2	sF_Sum float64 0 150	ssS_Sum float64 0 7.67	aaS_Sum float64 0 3.71	ddssS_Sum float64 -6.37 0	sCl_Sum float64 0 16	sBr_Sum int64 0 5	sCH3_Avg float64 0 5.39	dCH2_Avg int64 0 7	ssCH2_Avg float64 -0.37 3.62	dsCH_Avg float64 0 4.59	aaCH_Avg float64 0 4.46	sssCH_Avg float64 -3.57 2.96	dssC_Avg float64 -0.01 2.99	aasC_Avg float64 0 3.35	aaaC_Avg float64 0 2.6	ssssC_Avg float64 -5.44 2.38	sNH3_Avg float64 0 9.06	sNH2_Avg float64 0 11.7	ssNH2_Avg float64 0 5.97	dNH_Avg int64 0 13	ssNH_Avg float64 0 6.98	aaNH_Avg float64 0 5.52	sssNH_Avg int64 0 4	dsN_Avg float64 0 7.78	aaN_Avg float64 0 8.15	sssN_Avg float64 0 5.46	aasN_Avg float64 0 4.62	sOH_Avg float64 0 20.3	dO_Avg float64 0 21.2	ssO_Avg float64 0 10.3	aaO_Avg float64 0 9.06	aOm_Avg float64 0 15.4	sOm_Avg float64 0 21.7	sF_Avg float64 0 20.9	ssS_Avg float64 0 3.83	aaS_Avg float64 0 3.71	ddssS_Avg float64 -3.78 0	sCl_Avg float64 0 8.41	sBr_Avg int64 0 5	First Zagreb (ZM1) int64 44 480	First Zagreb index by valence vertex degrees (ZM1V) float64 105 1.45k	Second Zagreb (ZM2) int64 47 547	Second Zagreb index by valence vertex degrees (ZM2V) float64 102 1.26k	Polarity (Pol) int64 10 149	Narumi Simple Topological (NST) float64 6.36 63	Narumi Harmonic Topological (NHT) float64 1.57 2.14	Narumi Geometric Topological (NGT) float64 1.75 2.22	Total structure connectivity (TSC) float64 0.13 0.4	Wiener (W) int64 127 71.5k	Mean Wiener (MW) float64 2.55 15.4	Xu (Xu) float64 10.2 72.2	Quadratic (QIndex) int64 5 49	Radial centric (RC) float64 1.49 4.32	Mean Square Distance Balaban (MSDB) float64 0.17 0.34	Superpendentic (SP) float64 5.66 388,000,000B	Harary (Har) float64 22.1 582	Log of product of row sums (LPRS) float64 32.1 706	Pogliani (Pog) float64 21.5 219	Schultz Molecular Topological (SMT) int64 529 296k	Schultz Molecular Topological by valence vertex degrees (SMTV) float64 885 519k	Mean Distance Degree Deviation (MDDD) float64 3.22 255	Ramification (Ram) int64 2 34	Gutman Molecular Topological (GMT) int64 452 305k	Gutman MTI by valence vertex degrees (GMTV) float64 1.17k 935k	Average vertex distance degree (AVDD) float64 25.4 1.47k	Unipolarity (UP) int64 19 1.05k	Centralization (CENT) int64 64 40.8k	Variation (VAR) int64 12 1.12k	Molecular electrotopological variation (MEV) float64 5.3 220	Maximal electrotopological positive variation (MEPV) float64 1.51 7.76	Maximal electrotopological negative variation (MENV) float64 1.03 7.17	Eccentric connectivity (ECCc) int64 99 6.35k	Eccentricity (ECC) int64 47 3.05k	Average eccentricity (AECC) float64 4.27 31.4	Eccentric (DECC) float64 0.66 5.04	Valence connectivity index chi-0 (vX0) float64 5.63 54.7	Valence connectivity index chi-1 (vX1) float64 3.16 31.7	Valence connectivity index chi-2 (vX2) float64 2.27 24.8	Valence connectivity index chi-3 (vX3) float64 1.4 16.8	Valence connectivity index chi-4 (vX4) float64 0.87 12.5	Valence connectivity index chi-5 (vX5) float64 0.39 7.48	Average valence connectivity index chi-0 (AvX0) float64 0.5 0.66	Average valence connectivity index chi-1 (AvX1) float64 0.26 0.4	Average valence connectivity index chi-2 (AvX2) float64 0.13 0.24	Average valence connectivity index chi-3 (AvX3) float64 0.07 0.14	Average valence connectivity index chi-4 (AvX4) float64 0.03 0.09	Average valence connectivity index chi-5 (AvX5) float64 0.02 0.05	Quasi Wiener (QW) float64 89.7 70k	First Mohar (FM) float64 -114.95 2.46k	Second Mohar (SM) float64 1.07 15.9	Spanning tree number (STN) int64 1 383k	Kier benzene-likeliness index (KBLI) float64 0.77 1.19	Topological charge index of order 1 (TCI1) float64 1.5 24	Topological charge index of order 2 (TCI2) float64 0.89 12.4	Topological charge index of order 3 (TCI3) float64 0.25 6.9	Topological charge index of order 4 (TCI4) float64 0.34 6.51	Topological charge index of order 5 (TCI5) float64 0.06 4.46	Topological charge index of order 6 (TCI6) float64 0 3.14	Topological charge index of order 7 (TCI7) float64 0 3.08	Topological charge index of order 8 (TCI8) float64 0 2.28	Topological charge index of order 9 (TCI9) float64 0 1.5	Topological charge index of order 10 (TCI10) float64 0 1.5	Mean topological charge index of order 1 (MTCI1) float64 0.1 0.4	Mean topological charge index of order 2 (MTCI2) float64 0.05 0.12	Mean topological charge index of order 3 (MTCI3) float64 0.02 0.09	Mean topological charge index of order 4 (MTCI4) float64 0.02 0.07	Mean topological charge index of order 5 (MTCI5) float64 0.01 0.05	Mean topological charge index of order 6 (MTCI6) float64 0 0.05	Mean topological charge index of order 7 (MTCI7) float64 0 0.02	Mean topological charge index of order 8 (MTCI8) float64 0 0.03	Mean topological charge index of order 9 (MTCI9) float64 0 0.02	Mean topological charge index of order 10 (MTCI10) float64 0 0.02	Global topological charge (GTC) float64 0.3 0.74	Hyper-distance-path index (HDPI) int64 285 788k	Reciprocal hyper-distance-path index (RHDPI) float64 16.7 248	Square reciprocal distance sum (SRDS) float64 22.1 582	Modified Randic connectivity (MRC) float64 29.9 291	Kier Hall electronegativity (KHE) float64 5.5 58.8	Sum of topological distances between N..N (STD(N N)) int64 0 1.06k	Sum of topological distances between N..O (STD(N O)) int64 0 3.39k	Sum of topological distances between N..S (STD(N S)) int64 0 80	Sum of topological distances between N..F (STD(N F)) int64 0 317	Sum of topological distances between N..Cl (STD(N Cl)) int64 0 96	Sum of topological distances between N..Br (STD(N Br)) int64 0 62	Sum of topological distances between O..O (STD(O O)) int64 0 2.32k	Sum of topological distances between O..S (STD(O S)) int64 0 136	Sum of topological distances between O..F (STD(O F)) int64 0 493	Sum of topological distances between O..Cl (STD(O Cl)) int64 0 128	Sum of topological distances between O..Br (STD(O Br)) int64 0 39	Sum of topological distances between S..S (STD(S S)) int64 0 14	Sum of topological distances between S..F (STD(S F)) int64 0 97	Sum of topological distances between S..Cl (STD(S Cl)) int64 0 32	Sum of topological distances between S..Br (STD(S Br)) int64 0 7	Sum of topological distances between F..F (STD(F F)) int64 0 465	Sum of topological distances between F..Cl (STD(F Cl)) int64 0 64	Sum of topological distances between F..Br (STD(F Br)) int64 0 33	Sum of topological distances between Cl..Cl (STD(Cl Cl)) int64 0 4	Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ) float64 89.5 64.4k	Wiener-type index from electronegativity weighted distance matrix (Whete) float64 93.2 64.5k	Wiener-type index from mass weighted distance matrix (Whetm) float64 89.4 64.5k	Wiener-type index from van der waals weighted distance matrix (Whetv) float64 107 85.3k	Wiener-type index from polarizability weighted distance matrix (Whetp) float64 111 90.9k	Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64 1.23 5.91	Balaban-type index from electronegativity weighted distance matrix (Jhete) float64 1.22 5.84	Balaban-type index from mass weighted distance matrix (Jhetm) float64 1.23 5.91	Balaban-type index from van der waals weighted distance matrix (Jhetv) float64 0.99 4.61	Balaban-type index from polarizability weighted distance matrix (Jhetp) float64 0.94 4.39	Topological diameter (TD) int64 5 41	Topological radius (TR) int64 3 21	Petitjean 2D shape (PJ2DS) float64 0.67 1	Balaban distance connectivity index (J) float64 1.06 5.41	Solvation connectivity index chi-0 (SCIX0) float64 7.4 71.8	Solvation connectivity index chi-1 (SCIX1) float64 4.83 45.8	Solvation connectivity index chi-2 (SCIX2) float64 3.91 42.4	Solvation connectivity index chi-3 (SCIX3) float64 2.83 32	Solvation connectivity index chi-4 (SCIX4) float64 2.03 23.8	Solvation connectivity index chi-5 (SCIX5) float64 1.18 18.5	Connectivity index chi-0 (CIX0) float64 7.4 71.8	Connectivity chi-1 [Randic connectivity] (CIX1) float64 4.83 45.8	Connectivity index chi-2 (CIX2) float64 3.91 42.4	Connectivity index chi-3 (CIX3) float64 2.83 32	Connectivity index chi-4 (CIX4) float64 2.03 23.8	Connectivity index chi-5 (CIX5) float64 1.18 17.9	Average connectivity index chi-0 (ACIX0) float64 0.68 0.78	Average connectivity index chi-1 (ACIX1) float64 0.41 0.48	Average connectivity index chi-2 (ACIX2) float64 0.25 0.34	Average connectivity index chi-3 (ACIX3) float64 0.15 0.22	Average connectivity index chi-4 (ACIX4) float64 0.09 0.14	Average connectivity index chi-5 (ACIX5) float64 0.05 0.11	reciprocal distance Randic-type index (RDR) float64 2.2 8.3	reciprocal distance square Randic-type index (RDSR) float64 46 1.25k	1-path Kier alpha-modified shape index (KAMS1) float64 7.64 87.6	2-path Kier alpha-modified shape index (KAMS2) float64 3.07 44.8	3-path Kier alpha-modified shape index (KAMS3) float64 2.84 38.2	Kier flexibility (KF) float64 2.2 40.5	path/walk 2 - Randic shape index (RSIpw2) float64 0.54 0.63	path/walk 3 - Randic shape index (RSIpw3) float64 0.27 0.39	path/walk 4 - Randic shape index (RSIpw4) float64 0.14 0.23	path/walk 5 - Randic shape index (RSIpw5) float64 0.08 0.14	E-state topological parameter (ETP) float64 23.3 269	Ring Count 3 (RNGCNT3) int64 0 2	Ring Count 4 (RNGCNT4) int64 0 1	Ring Count 5 (RNGCNT5) int64 0 3	Ring Count 6 (RNGCNT6) int64 0 5	Ring Count 7 (RNGCNT7) int64 0 1	Ring Count 15 (RNGCNT15) int64 0 1	Atom Count (ATMCNT) int64 10 97	Bond Count (BNDCNT) int64 10 101	Atoms in Ring System (ATMRNGCNT) int64 0 39	Bonds in Ring System (BNDRNGCNT) int64 0 43	Cyclomatic number (CYCLONUM) int64 0 7	Number of ring systems (NRS) int64 -1 5	Normalized number of ring systems (NNRS) float64 -0.25 1	Ring Fusion degree (RFD) float64 -5 5	Ring perimeter (RNGPERM) int64 0 83	Ring bridge count (RNGBDGE) int64 -41 0	Molecule cyclized degree (MCD) float64 0 0.95	Ring Fusion density (RFDELTA) float64 -2.74 0	Ring complexity index (RCI) float64 -0.06 0.21	Van der Waals surface area (VSA) float64 163 1.73k	MR1 (MR1) float64 -3.5 108	MR8 (MR8) float64 154 1.65k	ALOGP1 (ALOGP1) float64 0 268	ALOGP2 (ALOGP2) float64 -5.54 206	ALOGP3 (ALOGP3) float64 20.1 548	ALOGP4 (ALOGP4) float64 -3.24 62	ALOGP5 (ALOGP5) float64 0 119	ALOGP6 (ALOGP6) float64 0 78.1	ALOGP7 (ALOGP7) float64 0 76.8	ALOGP9 (ALOGP9) float64 -0.82 53.3	ALOGP10 (ALOGP10) float64 53.8 931	PEOE1 (PEOE1) float64 -3.8 196	PEOE2 (PEOE2) float64 0 199	PEOE3 (PEOE3) float64 0 116	PEOE4 (PEOE4) float64 -0.3 123	PEOE5 (PEOE5) float64 -1.24 63.3	PEOE6 (PEOE6) float64 0 161	PEOE7 (PEOE7) float64 -3.55 110	PEOE8 (PEOE8) float64 1.92 865	PEOE9 (PEOE9) float64 -5.54 379	PEOE10 (PEOE10) float64 -2.22 122	PEOE11 (PEOE11) float64 -7.29 29.8	PEOE12 (PEOE12) float64 -3.81 80.2	PEOE13 (PEOE13) float64 -7.38 16.7	PEOE14 (PEOE14) float64 -1.27 61.7	canvasUID int64 1 1.55k
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccccc1	BACE_1137	null	5.928118	358.38989	4.1743	4	0	2	27	0	1	5	66.07	57.585999	101.6415	49.534	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	1	0	11	0	1	7	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	3.582	0	1.6306	0	37.889198	0	1.1245	13.6541	0	0.1415	0	8.9308	0	0	0	0	0	6.3263	0	0	0	0	0	23.099701	0	0	0	0	0	0	0	0	0	3.582	0	1.6306	0	3.4445	0	1.1245	1.9506	0	0.1415	0	8.9308	0	0	0	0	0	6.3263	0	0	0	0	0	7.6999	0	0	0	0	0	0	0	0	0	154	390	190	428	50	21.265547	2.090323	2.198143	0.216851	1,661	4.732194	25.035913	26	2.629551	0.201988	32.124756	110.04617	129.34503	58	7,532	12,231	21.670782	10	8,084	20,890	123.03704	84	1,054	97	21.424026	2.668577	1.99372	552	247	9.148149	1.286694	14.807268	8.739614	6.640106	5.114466	3.642069	2.313781	0.548417	0.281923	0.14435	0.076335	0.039162	0.019444	1,100.9059	132.10414	2.423599	6,120	0.845769	6	3.777778	2.034722	2.01	1.250278	0.782902	0.45231	0.218207	0.1125	0.045302	0.193548	0.082126	0.040694	0.04102	0.026047	0.019095	0.014135	0.009092	0.007031	0.005034	0.432789	5,857	67.121193	110.04617	82.665504	13.5	2	26	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	0	1,266.8572	1,267.4845	1,267.0587	1,594.5297	1,665.4149	1.838911	1.838028	1.838624	1.478506	1.420531	12	6	1	1.407072	18.43251	13.192638	12.10853	10.943319	9.260337	7.34312	18.43251	13.192638	12.10853	10.943319	9.260337	7.016657	0.682686	0.425569	0.263229	0.163333	0.099574	0.06155	3.75193	261.75754	18.992716	7.679584	5.9904	5.40208	0.587654	0.359216	0.208162	0.128829	57.583332	0	0	1	4	0	0	27	31	24	28	5	1	0.2	5	55	-27	0.888889	-2.25	0.041667	387.05536	0	387.05536	32.383957	88.55854	20.071724	29.003626	18.911983	15.195564	0	0	182.92996	29.003626	12.853045	9.706819	0	0	51.479984	46.812641	17.986147	195.20377	14.250296	0	9.75903	0	0	1,137
O=C(NC1CC1)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1	BACE_1138	null	5.920819	408.495	5.8118	2	2	6	31	0	0	5	72.940002	64.168999	118.2462	59.257	0	0	1	0	1	1	1	1	0	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	2	0	14	1	1	7	0	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	5.1592	0	50.559399	2.0412	1.1942	15.3192	0	0	0	9.1808	0	0	5.3267	0	0	0	6.334	0	3.9074	0	15.549	0	0	0	0	0	0	0	0	0	0	0	0	2.5796	0	3.6114	2.0412	1.1942	2.1885	0	0	0	9.1808	0	0	5.3267	0	0	0	6.334	0	3.9074	0	15.549	0	0	0	0	0	0	0	0	0	0	168	386	199	427	47	24.15592	2.089888	2.179778	0.203464	2,796	6.012903	29.074932	25	2.881976	0.225612	36.537651	124.66787	160.30145	65	12,546	19,246	33.804371	10	13,613	31,612	180.3871	121	1,841	143	20.198189	5.335626	1.668178	771	347	11.193548	1.800208	17.1616	10.548931	7.93486	5.695959	3.946718	2.34579	0.5536	0.301398	0.161936	0.08763	0.048131	0.024955	2,179.9333	229.79266	3.824668	3,240	0.904194	5.5	3.388889	1.8125	1.450556	1.105278	0.583719	0.358489	0.350222	0.27625	0.127336	0.157143	0.073671	0.038564	0.030863	0.023517	0.01242	0.007793	0.008756	0.008911	0.005093	0.361637	12,404	72.832169	124.66787	93.238998	15	39	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,131.1072	2,133.1479	2,131.4185	2,601.9402	2,730.7178	1.595012	1.593507	1.594784	1.312932	1.252628	14	7	1	1.213147	21.208532	15.169836	13.671731	11.549936	9.462986	6.483529	21.208532	15.169836	13.671731	10.975021	9.462986	6.097446	0.684146	0.433424	0.279015	0.177016	0.115402	0.069289	4.338613	288.47974	22.775511	11.92344	10.647352	8.760078	0.581375	0.339771	0.187005	0.10541	65.666664	1	0	1	3	0	0	31	35	26	26	5	5	1	1	47	-21	0.83871	-1.615385	0.192308	474.56366	4.449362	470.11432	18.009705	132.97301	65.179153	4.449362	5.969287	0	13.584602	7.026261	227.37228	-0.300915	37.570381	9.441768	0	0	68.639977	64.291367	66.346214	183.74956	37.133846	0	7.691464	0	0	1,138
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C1[NH2+]Cc2c(C1)cccc2	BACE_1140	null	5.920819	576.65668	3.9958	4	3	9	42	0	3	5	104.07	103.169	153.8391	71.650002	1	0	1	0	1	1	1	1	1	0	0	0	1	0	1	0	0	0	1	1	1	1	1	0	0	0	0	1	0	0	0	0	0	2	0	6	0	11	3	2	6	2	0	0	0	1	0	1	0	0	0	1	1	1	1	2	0	0	0	0	2	0	0	0	0	0	8.9979	0	15.7801	0	36.371101	3.4345	1.9785	9.7993	3.2579	0	0	0	4.9054	0	5.7421	0	0	0	6.2356	3.767	2.9385	17.936199	35.469898	0	0	0	0	35.162498	0	0	0	0	0	4.499	0	2.63	0	3.3065	1.1448	0.9892	1.6332	1.6289	0	0	0	4.9054	0	5.7421	0	0	0	6.2356	3.767	2.9385	17.936199	17.7349	0	0	0	0	17.581301	0	0	0	0	0	222	607	263	580	70	30.342129	1.909091	2.059435	0.181542	6,146	7.138211	36.86927	30	3.15291	0.194672	11,165.805	194.36995	237.64191	92.5	26,394	43,492	49.619049	15	27,709	74,380	292.66666	197	4,018	252	65.508392	6.810011	2.400396	1,251	581	13.833333	1.857143	23.764175	14.303283	10.973912	7.947457	5.547417	3.449511	0.565814	0.310941	0.168829	0.09135	0.049531	0.026949	5,184.7168	409.68118	5.05711	6,090	0.932823	8.5	4.888889	3.888889	2.726111	1.746944	1.225442	0.921946	0.809059	0.550015	0.522198	0.184783	0.075214	0.055556	0.039509	0.02569	0.016787	0.012293	0.010646	0.007433	0.007568	0.427909	31,167	104.07203	194.36995	127.44405	23.25	54	77	0	94	0	0	20	0	54	0	0	0	0	0	0	4	0	0	0	5,149.1665	5,156.4067	5,147.2183	6,624.8589	7,044.186	1.535142	1.53312	1.535496	1.205498	1.137514	18	9	1	1.290572	29.802389	20.244423	18.383316	15.490055	12.75503	8.972957	29.802389	20.244423	18.383316	15.490055	12.75503	8.735957	0.709581	0.440096	0.28282	0.178047	0.113884	0.071024	4.898237	441.32181	33.251518	15.447003	12.664237	12.229436	0.581633	0.34289	0.188791	0.106519	103.16666	0	0	1	4	0	0	42	46	25	29	5	1	0.2	5	57	-28	0.595238	-2.24	0.04	699.29773	1.780932	697.51678	63.239395	93.858475	124.06232	22.548748	11.694026	11.360349	0	35.550434	336.98398	18.41943	35.318058	52.476162	0	0	49.075077	60.543919	231.92857	165.17604	35.798588	0	15.87979	0	34.682064	1,140
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OCC)c(O)cc2)C)CN1C)c1cc(F)ccc1	BACE_1141	null	5.920819	464.5733	0.9944	3	1	5	32	0	4	4	82.900002	78.001999	119.6322	54.720001	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	0	1	0	1	1	1	0	0	0	1	0	0	1	0	0	3	0	6	0	7	1	0	5	0	1	0	0	0	0	0	0	1	0	0	2	0	1	2	1	0	0	0	1	0	0	1	0	0	13.6308	0	16.720501	0	23.905399	2.3172	0	8.8092	0	1.1574	0	0	0	0	0	0	3	0	0	7.0225	0	14.2915	34.791199	8.4652	0	0	0	17.604099	0	0	-2.9257	0	0	4.5436	0	2.7867	0	3.4151	2.3172	0	1.7618	0	1.1574	0	0	0	0	0	0	3	0	0	3.5112	0	14.2915	17.395599	8.4652	0	0	0	17.604099	0	0	-2.9257	0	0	176	443.02368	213	356.38461	58	22.364161	1.828571	2.011499	0.211458	2,953	5.953629	29.525696	27	2.91341	0.218752	3,304.3418	134.47276	166.27699	69.666664	12,625	20,459.154	32.160156	13	12,996	34,016.617	184.5625	132	1,682	150	49.330482	6.284248	5.555956	804	376	11.75	1.796875	19.012899	11.487951	9.597377	7.388294	5.652112	3.883459	0.594153	0.328227	0.181083	0.102615	0.058876	0.034367	2,208.7666	171.92186	4.153907	1,080	0.984681	9.5	5.111111	4.298611	2.78	1.562778	1.201723	0.559914	0.432366	0.257508	0.238957	0.271429	0.096436	0.074114	0.049643	0.028414	0.024525	0.015998	0.013947	0.00888	0.00885	0.583385	13,249	78.059631	134.47276	103.85779	17.777779	11	71	7	18	0	0	51	23	39	0	0	0	5	0	0	0	0	0	0	2,373.0403	2,446.0198	2,372.4373	3,351.7678	3,511.1504	1.766733	1.712435	1.766968	1.269461	1.214448	15	8	0.875	1.435601	23.345648	15.947345	16.032007	13.563198	11.301981	8.563463	23.095648	15.158669	14.719421	12.205381	10.164397	7.256727	0.721739	0.433105	0.277725	0.169519	0.105879	0.067192	4.052366	308.69333	25.531593	10.201632	7.988038	8.139497	0.598868	0.357462	0.196063	0.114629	77.555557	0	0	1	3	0	0	32	35	22	23	4	3	0.75	1.333333	43	-20	0.6875	-1.818182	0.136364	558.83844	-3.499548	562.33795	63.887691	57.181698	70.701874	9.751966	2.646255	20.494913	0	17.775217	316.3988	22.638645	0	17.775217	33.433266	-0.619862	17.159994	63.511436	199.37007	160.68948	21.986883	0	10.561397	0	12.331894	1,141
Fc1ncccc1-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC(F)F)cc1	BACE_1142	null	5.917214	399.36581	4.7049	4	0	5	29	0	1	4	69.730003	78.751999	100.5387	48.145	0	0	1	0	1	1	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	0	11	1	1	6	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	3	0	0	0	0	0	0	0	1.4589	0	33.192402	-2.277	0.9707	7.6821	0	-0.0431	0	8.8052	0	0	0	0	0	6.1741	4.8534	0	0	0	0	13.3539	0	0	0	45.830799	0	0	0	0	0	0	0	1.4589	0	3.0175	-2.277	0.9707	1.2804	0	-0.0431	0	8.8052	0	0	0	0	0	6.1741	4.8534	0	0	0	0	6.677	0	0	0	15.2769	0	0	0	0	0	156	518	186	469	48	21.265547	1.944134	2.081929	0.216851	2,223	5.47537	27.129547	23	2.87922	0.220089	220.58784	116.07057	145.25681	66	9,613	18,895	28.225922	10	9,955	37,907	153.31035	103	1,459	125	43.650295	6.154801	4.245973	657	306	10.551724	1.781213	15.057477	8.727367	6.424449	4.697266	3.221824	1.895384	0.519223	0.27273	0.139662	0.075762	0.040273	0.020602	1,712.2667	146.40558	3.753793	1,080	0.818191	7	4	2.347222	1.464444	1.1775	0.853832	0.533022	0.369134	0.237508	0.127844	0.21875	0.086957	0.0489	0.029887	0.025053	0.021346	0.014406	0.010254	0.008482	0.00799	0.464035	9,096	68.856041	116.07057	89.302528	17	18	37	0	80	0	0	7	0	41	0	0	0	0	0	0	28	0	0	0	1,703.3096	1,705.6855	1,700.6268	2,193.2292	2,328.8699	1.876784	1.874798	1.878797	1.527902	1.456779	14	7	1	1.449215	20.43251	13.976001	12.977537	10.606778	8.858312	6.346778	20.43251	13.976001	12.977537	10.606778	8.858312	6.020315	0.704569	0.43675	0.28212	0.171077	0.110729	0.069199	3.922625	266.46201	22.033064	9.533821	8.112602	7.243424	0.585427	0.339897	0.19246	0.108085	78.75	0	0	1	3	0	0	29	32	23	23	4	4	1	1	42	-19	0.793103	-1.652174	0.173913	413.40543	0	413.40543	19.690321	79.978546	51.233089	30.425825	54.948925	22.840405	0	8.022072	146.26624	9.751966	22.605011	19.148586	53.81216	0	42.899986	50.148827	12.878222	152.20107	25.207737	0	17.781103	0	6.970751	1,142
O=C1N(Cc2ccccc2)C(=NC1(C1CCCCC1)c1ccccc1)N	BACE_1143	null	5.906579	347.4534	4.5544	2	0	4	26	0	1	4	58.689999	54.250999	102.6799	47.146	0	0	1	0	1	1	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	6	0	10	1	2	2	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	18.2192	0	37.217999	2.0218	3.1727	5.0685	0	0.4566	0	10.0735	0	0	0	0	0	7.3026	0	3.4218	0	0	17.8449	0	0	0	0	0	0	0	0	0	0	0	0	3.0365	0	3.7218	2.0218	1.5863	2.5343	0	0.4566	0	10.0735	0	0	0	0	0	7.3026	0	3.4218	0	0	17.8449	0	0	0	0	0	0	0	0	0	0	140	298	170	326	45	19.761471	2.039216	2.138397	0.224952	1,525	4.692308	24.389763	21	2.512215	0.207013	23.10844	101.85126	123.28949	54.5	6,756	9,862	21.201183	8	7,094	14,774	117.30769	77	1,048	95	21.779804	6.673298	2.110572	490	224	8.615385	1.366864	14.973519	9.483546	7.314239	5.732053	4.319696	2.469691	0.575905	0.327019	0.178396	0.097153	0.055381	0.027441	1,176.7	111.60917	2.85522	1,080	0.981057	4.5	3.333333	2.798611	1.788889	1.028611	0.630385	0.340278	0.017133	0.045	0.03265	0.155172	0.081301	0.062191	0.038889	0.020992	0.01576	0.012153	0.000816	0.002813	0.004081	0.390086	5,289	62.052742	101.85126	78.07547	12.75	6	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,300.6608	1,301.6367	1,300.8123	1,530.453	1,592.8314	1.813768	1.812309	1.813543	1.53149	1.470499	11	6	0.833333	1.554436	17.984917	12.71518	11.155916	9.957164	8.44865	5.686091	17.984917	12.71518	11.155916	9.957164	8.44865	5.486106	0.691728	0.438455	0.272096	0.168766	0.108316	0.064542	3.666	235.39668	19.322235	8.56633	6.542222	6.366179	0.575025	0.354328	0.210488	0.123415	54.25	0	0	1	3	0	0	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	440.73108	0	440.73108	40.316448	79.978546	45.990231	0	14.999329	0	0	0	259.4465	0	30.791382	9.706819	0.447259	0	99.148064	12.784234	148.62308	107.62157	20.071724	3.556777	7.98017	0	0	1,143
FCCOc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1	BACE_1144	null	5.906579	327.35281	2.7498	3	0	5	24	1	1	3	67.919998	60.084999	87.998497	41.125999	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	1	0	2	0	9	0	2	3	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	3.6355	0	2.1885	0	29.8899	0	2.0486	5.4564	0	-0.3428	0	9.1307	0	0	0	0	0	6.2278	0	2.754	0	0	15.8891	7.5427	0	0	0	16.054199	0	0	0	0	0	3.6355	0	1.0942	0	3.3211	0	1.0243	1.8188	0	-0.3428	0	9.1307	0	0	0	0	0	6.2278	0	2.754	0	0	15.8891	7.5427	0	0	0	16.054199	0	0	0	0	0	126	366	153	349	42	16.988882	1.882353	2.029664	0.242615	1,286	4.659421	22.921026	18	2.673533	0.226732	141.39661	88.887085	111.53526	53	5,451	9,809	20.541666	8	5,423	17,335	107.16666	70	892	110	30.599964	5.946042	2.45961	473	224	9.333333	1.472222	13.276605	7.576551	5.472429	4.049583	2.712253	1.622816	0.553192	0.291406	0.147903	0.076407	0.040481	0.020542	996	69.246117	2.889401	180	0.874217	5	3.777778	2.673611	1.531111	1.0075	0.586122	0.384566	0.142361	0.110316	0.073668	0.192308	0.102102	0.063657	0.037344	0.025188	0.020211	0.021365	0.010169	0.008486	0.007367	0.480829	4,559	55.071983	88.887085	73.386177	13.5	6	30	0	30	0	0	7	0	13	0	0	0	0	0	0	0	0	0	0	1,002.9226	1,004.0524	1,002.308	1,328.5114	1,409.7274	2.214015	2.211949	2.214836	1.739245	1.653474	12	6	1	1.738247	17.15649	11.59139	10.136384	9.147541	7.171213	5.117604	17.15649	11.59139	10.136384	9.147541	7.171213	4.917619	0.714854	0.445823	0.273956	0.172595	0.107033	0.066454	3.437058	202.29904	18.723951	8.093084	5.731123	6.313939	0.576267	0.358535	0.20051	0.117426	60.083332	0	0	1	2	0	0	24	26	17	17	3	3	1	1	31	-14	0.708333	-1.647059	0.176471	387.77798	0	387.77798	39.899593	71.11351	45.990231	9.751966	14.999329	5.065188	0	0	200.95818	9.751966	30.791382	27.72529	0.447259	0	60.059982	22.452505	45.19006	152.59164	27.516005	3.271739	7.98017	0	0	1,144
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C	BACE_1145	null	5.89963	759.85962	2.807	7	5	18	53	0	5	3	191.62	145.41901	194.4229	86.440002	1	0	1	0	1	1	1	1	0	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	1	0	0	6	0	4	0	11	5	4	7	0	0	0	0	0	0	4	0	0	0	0	1	0	1	6	1	0	0	0	2	0	0	1	0	0	24.7484	0	7.5263	0	35.288101	5.2766	4.4213	8.9655	0	0	0	0	0	0	22.262501	0	0	0	0	2.8219	0	18.2355	105.17	9.3835	0	0	0	34.4422	0	0	-2.9986	0	0	4.1247	0	1.8816	0	3.208	1.0553	1.1053	1.2808	0	0	0	0	0	0	5.5656	0	0	0	0	2.8219	0	18.2355	17.528299	9.3835	0	0	0	17.2211	0	0	-2.9986	0	0	264	806.02368	300	639.76923	82	33.925648	1.714286	1.896683	0.171686	12,652	9.181422	45.041656	29	3.33997	0.198676	869,000,000	255.42313	325.82474	118.16666	51,615	90,449	81.595589	19	51,973	158,696	477.43396	314	8,662	395	110.31491	6.657466	5.514359	1,844	900	16.981133	2.511926	30.781233	17.515123	13.825819	8.840154	5.427434	3.075659	0.580778	0.318457	0.179556	0.097145	0.051202	0.027961	11,853.667	381.37561	7.252073	216	0.95537	14.5	6.888889	3.9375	3.337778	2.680556	1.609796	1.206597	1.122953	0.75125	0.669523	0.263636	0.089466	0.048018	0.041207	0.031536	0.018293	0.013711	0.012617	0.008347	0.007696	0.526833	81,279	127.06426	255.42313	167.30721	32.027779	86	311	40	124	0	0	247	59	190	0	0	0	28	0	0	4	0	0	0	10,730.768	10,887.487	10,729.211	14,472.812	15,248.634	1.975786	1.950977	1.97589	1.477552	1.403019	21	11	0.909091	1.68978	39.707088	25.780514	24.995504	18.587753	13.60034	9.028748	39.457088	24.886175	23.584822	17.78689	13.178745	8.737227	0.744473	0.452476	0.306296	0.19546	0.124328	0.079429	5.584688	552.11707	47.755665	23.095592	19.591763	20.810291	0.589668	0.33089	0.157988	0.083947	144.97223	0	0	0	3	0	0	53	55	18	18	3	3	1	1	33	-15	0.339623	-1.666667	0.166667	939.85553	0	939.85553	113.71169	111.24863	195.22806	0	10.007607	16.044712	0	35.550434	458.06442	26.642733	85.311348	49.108437	33.175568	0	73.817162	63.552593	297.7601	219.22206	51.733955	0	39.531593	0	0	1,145
Clc1cc2CC(N=C(NC(Cc3cscc3-c3n[nH]cc3)C(=O)[O-])c2cc1)(C)C	BACE_1146	null	5.89963	427.92709	2.8508	2	1	6	29	0	1	4	121.44	69.862999	112.5931	51.712002	1	0	1	0	1	1	1	1	0	1	0	0	0	0	1	1	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	1	0	2	0	2	0	7	1	2	6	0	1	0	0	0	0	1	1	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	1	0	8.9385	0	4.0525	0	22.522301	0.0905	1.0484	11.6544	0	1.0098	0	0	0	0	5.2246	4.284	0	7.1342	5.5944	0	0	0	0	0	0	14.464	19.6005	0	0	2.4104	0	7.7424	0	4.4692	0	2.0262	0	3.2175	0.0905	0.5242	1.9424	0	1.0098	0	0	0	0	5.2246	4.284	0	7.1342	5.5944	0	0	0	0	0	0	14.464	19.6005	0	0	2.4104	0	7.7424	0	158	381.04938	186	391.11111	44	20.977865	1.901639	2.061378	0.218333	2,213	5.450739	27.093344	24	2.66888	0.216952	691.93933	115.6151	145.32739	62.333332	9,668	14,988	22.625446	11	10,132	23,834.371	152.6207	107	1,323	99	31.755062	4.956563	2.841879	643	296	10.206897	1.386445	16.030151	9.235389	7.741348	4.898281	3.327757	2.258313	0.552764	0.288606	0.16471	0.081638	0.04497	0.023524	1,835.8286	156.97061	4.494747	875	0.865818	7.5	3.555556	2.277778	1.893889	1.316111	0.955918	0.536458	0.419249	0.250949	0.137431	0.234375	0.07565	0.051768	0.041171	0.028611	0.021243	0.013411	0.012331	0.008365	0.006544	0.486925	8,865	68.531555	115.6151	94.001205	14.861111	33	46	21	0	37	0	2	12	0	18	0	0	0	11	0	0	0	0	0	1,792.1068	1,817.0558	1,791.9666	2,228.8113	2,329.3931	1.745234	1.725202	1.745252	1.407118	1.345812	13	7	0.857143	1.425877	21.449202	14.609976	14.423276	11.233847	8.73222	7.849027	20.595648	13.821301	13.549576	10.415471	8.023677	6.028763	0.710195	0.431916	0.288289	0.173591	0.108428	0.070102	3.923709	264.73026	23.125431	9.840098	10.410482	7.846777	0.595484	0.333632	0.18383	0.111047	67.861115	0	0	2	2	0	0	29	32	20	22	4	2	0.5	2	42	-20	0.689655	-2	0.1	450.55612	25.13673	425.41937	54.396797	35.847637	102.68139	25.679268	19.313204	1.91697	4.298225	0	206.42262	43.075066	24.347204	0	27.465082	0	35.487076	67.351288	134.10585	91.60144	17.087252	10.035862	0	0	0	1,146
O=C1N(C)C(=NC(C1)(CCc1cc(ccc1)-c1ccccc1)C)N	BACE_1148	null	5.886057	321.41611	3.4615	2	0	4	24	0	1	3	58.689999	52.084999	96.111504	44.25	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	2	0	3	0	9	0	2	3	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	8.5044	0	7.7877	0	33.9776	0	3.1286	7.9748	0	1.093	0	9.5845	0	0	0	0	0	7.1649	0	3.1018	0	0	15.9138	0	0	0	0	0	0	0	0	0	0	4.2522	0	2.5959	0	3.7753	0	1.5643	2.6583	0	1.093	0	9.5845	0	0	0	0	0	7.1649	0	3.1018	0	0	15.9138	0	0	0	0	0	0	0	0	0	0	126	286	146	303	37	16.988882	1.882353	2.029664	0.242615	1,447	5.242754	23.498688	18	2.721252	0.258125	294.36542	84.907837	114.61768	50.5	6,244	9,705	18.381945	8	6,408	15,226	120.58334	89	758	78	18.652395	5.03566	1.67021	521	245	10.208333	1.475694	14.197498	8.230704	6.662879	4.620637	3.058133	1.819378	0.591562	0.316566	0.180078	0.100449	0.053651	0.033692	1,156	80.369987	4.570641	216	0.949697	6	3.111111	1.875	1.448889	0.541667	0.406531	0.369792	0.217939	0.19125	0.14019	0.230769	0.084084	0.050676	0.046738	0.020062	0.016939	0.016078	0.010378	0.010066	0.009346	0.48579	5,799	52.869175	84.907837	70.670609	12.25	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,215.3392	1,215.7976	1,215.4132	1,328.1129	1,358.2369	1.757881	1.757289	1.757787	1.62881	1.598215	13	7	0.857143	1.484228	17.15649	11.466946	10.762069	8.720692	6.955785	4.199089	17.15649	11.466946	10.762069	8.720692	6.955785	4.199089	0.714854	0.441036	0.290867	0.18958	0.122031	0.077761	3.589855	190.45262	18.781065	8.131483	7.424398	6.363246	0.589782	0.339606	0.173536	0.092874	52.083332	0	0	0	3	0	0	24	26	18	18	3	3	1	1	33	-15	0.75	-1.666667	0.166667	420.65326	0	420.65326	48.701771	71.968628	45.990231	0	16.265728	0	0	0	237.72691	0	40.498199	0	0.447259	0	77.219978	25.478319	147.97136	91.608055	20.071724	9.378205	7.98017	0	0	1,148
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(C1)C(=O)C)c1cc(ccc1)C(C)(C)C	BACE_1149	null	5.886056	516.64301	2.3077	3	3	9	37	0	3	3	86.25	92.334999	138.48849	62.110001	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	5	0	6	0	7	2	2	5	0	2	0	0	1	0	1	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	23.552401	0	17.236401	0	26.493401	2.2909	3.1448	9.6059	0	3.4808	0	0	5.5685	0	5.7954	0	0	0	0	4.4664	0	18.146	34.060799	0	0	0	0	34.989601	0	0	0	0	0	4.7105	0	2.8727	0	3.7848	1.1455	1.5724	1.9212	0	1.7404	0	0	5.5685	0	5.7954	0	0	0	0	4.4664	0	18.146	17.030399	0	0	0	0	17.494801	0	0	0	0	0	192	499	221	448	59	24.15592	1.734375	1.921032	0.203464	4,342	6.519519	33.173786	25	2.806917	0.201559	85,183.023	161.05835	201.27956	81.5	17,838	29,709	38.251278	14	17,817	48,514	234.7027	161	2,727	149	56.216198	5.761181	2.373296	873	424	11.459459	1.557341	22.482996	12.899981	11.327083	7.253928	5.206016	3.288811	0.607649	0.330769	0.198721	0.106675	0.060535	0.034987	3,851.6667	176.12041	5.285672	216	0.992306	12	4.888889	3.25	2.284444	2.138889	1.142857	1.069444	0.80902	0.414375	0.417202	0.307692	0.08577	0.055085	0.038074	0.033951	0.017582	0.017249	0.013484	0.007818	0.008877	0.576705	20,191	88.371986	161.05835	108.59214	21.25	14	45	0	50	0	0	24	0	56	0	0	0	0	0	0	4	0	0	0	3,775.5239	3,780.2043	3,773.5637	4,695.1475	4,959.376	1.989548	1.987266	1.990195	1.615086	1.534205	14	7	1	1.74104	27.380104	17.28635	17.314066	12.214771	9.997569	6.917465	27.380104	17.28635	17.314066	12.214771	9.997569	6.917465	0.740003	0.44324	0.303756	0.179629	0.116251	0.07359	4.339386	356.36032	31.410538	13.493896	11.881129	11.45542	0.59719	0.322179	0.164279	0.095363	92.333336	0	0	0	3	0	0	37	39	18	18	3	3	1	1	33	-15	0.486486	-1.666667	0.166667	700.54565	23.105251	677.44043	90.092194	46.453693	94.724991	21.32432	7.938765	11.360349	0	35.550434	393.10092	18.41943	42.655674	36.25539	0	0	56.657166	32.09779	305.76196	136.58368	23.302103	15.96034	8.188327	0	24.663788	1,149
OC(C(NC(=O)c1cc(N(C(=O)C)c2ccccc2)ccc1)Cc1ccccc1)C[NH2+]C(C(=O)NC1CCCCC1)C	BACE_1150	null	5.886056	571.72961	3.7753	4	4	12	42	0	3	4	115.35	95.500999	161.92191	74.818001	1	0	1	0	1	1	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	2	0	7	0	14	4	3	4	0	0	0	0	1	0	2	0	0	0	0	1	0	1	3	0	0	0	0	0	0	0	0	0	0	8.6042	0	21.9883	0	51.615799	6.4318	4.3847	8.8764	0	0	0	0	5.1044	0	12.5242	0	0	0	0	3.2348	0	18.105101	53.1446	0	0	0	0	0	0	0	0	0	0	4.3021	0	3.1412	0	3.6868	1.6079	1.4616	2.2191	0	0	0	0	5.1044	0	6.2621	0	0	0	0	3.2348	0	18.105101	17.714899	0	0	0	0	0	0	0	0	0	0	210	503	240	496	63	29.81888	1.909091	2.033937	0.183128	6,810	7.909408	37.62632	24	3.348306	0.21848	3,237.7312	184.78064	241.96585	90	28,906	43,952	55.251701	12	30,141	68,888	324.28571	220	4,380	256	48.457493	6.498678	2.235828	1,357	640	15.238095	2.356009	24.538574	14.938963	11.180933	7.871467	5.473399	2.875466	0.584252	0.331977	0.186349	0.104953	0.059493	0.031599	6,142.6665	368.10818	6.713385	1,296	0.995931	7.5	4.222222	2.8125	2.155556	1.472222	1.116735	0.607639	0.596372	0.458125	0.355372	0.166667	0.07037	0.044643	0.034215	0.021337	0.016668	0.009961	0.010282	0.007635	0.006023	0.381778	38,791	98.608185	184.78064	125.95544	22.5	40	100	0	0	0	0	51	0	0	0	0	0	0	0	0	0	0	0	0	5,815.1133	5,822.23	5,816.2236	7,500.4868	7,957.0044	1.548691	1.546793	1.548397	1.203547	1.135139	20	10	1	1.325008	29.898766	20.312571	17.867966	14.387077	11.434603	7.209264	29.898766	20.312571	17.867966	14.387077	11.434603	7.209264	0.711875	0.45139	0.297799	0.191828	0.124289	0.079223	5.066674	407.39246	34.865185	18.222221	15.721845	15.126694	0.571882	0.328854	0.173661	0.095542	95.5	0	0	0	4	0	0	42	45	24	24	4	4	1	1	44	-20	0.571429	-1.666667	0.166667	766.40875	1.780932	764.62781	71.048752	136.75847	130.39066	0	5.193364	9.368727	0	0	413.6488	18.41943	60.594009	6.779002	0.189561	0	90.568062	68.915016	242.10582	183.54251	38.471451	0.319971	23.859961	7.98017	24.663788	1,150
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCOCC2=O)ccc1	BACE_1151	null	5.886056	516.59991	1.759	4	3	9	37	0	2	4	95.480003	92.584999	133.7986	60.138	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	1	0	10	0	7	2	2	5	0	1	0	0	1	0	1	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	3.7855	0	28.0557	0	25.0394	2.2915	2.6128	8.6065	0	1.7741	0	0	5.558	0	5.7423	0	0	0	0	3.7472	0	17.921101	32.814602	8.1379	0	0	0	34.696999	0	0	0	0	0	3.7855	0	2.8056	0	3.5771	1.1458	1.3064	1.7213	0	1.7741	0	0	5.558	0	5.7423	0	0	0	0	3.7472	0	17.921101	16.407301	8.1379	0	0	0	17.348499	0	0	0	0	0	192	531	223	470	59	26.235361	1.889362	2.032088	0.195234	4,504	6.762763	33.474178	25	3.040836	0.211333	3,246.0239	159.89415	202.63216	82.5	19,171	32,843	39.931335	12	19,884	57,666	243.45946	170	2,718	159	58.389179	5.734933	2.363503	992	467	12.621622	1.902118	21.219671	12.988263	10.161102	7.445506	5.605537	3.185772	0.573505	0.324707	0.181448	0.104866	0.06093	0.034256	3,917	265.24567	5.81465	1,296	0.97412	9	4.222222	2.9375	1.777778	1.604167	1.097959	0.725694	0.496599	0.378125	0.322212	0.225	0.075397	0.049788	0.030132	0.026736	0.017999	0.012095	0.008712	0.007878	0.00716	0.453737	22,062	88.393196	159.89415	112.35853	21.25	18	76	0	54	0	0	56	0	92	0	0	0	0	0	0	4	0	0	0	3,872.3096	3,877.3325	3,870.4194	4,901.6699	5,192.7676	1.617097	1.615182	1.61758	1.295595	1.227857	16	8	1	1.399254	26.415638	17.753658	16.397003	12.80214	10.987591	7.01088	26.415638	17.753658	16.397003	12.80214	10.987591	7.01088	0.713936	0.443841	0.292804	0.180312	0.11943	0.075386	4.542192	358.24207	29.855125	13.981156	11.881129	11.281329	0.581038	0.329432	0.182437	0.099546	92.583336	0	0	0	4	0	0	37	40	24	24	4	4	1	1	44	-20	0.648649	-1.666667	0.166667	655.38733	1.780932	653.60638	73.337189	71.162086	104.72923	0	5.29251	16.044712	0	35.550434	349.27115	28.423664	42.655674	35.997692	0	0	21.609356	50.029293	239.13036	158.87447	29.854342	7.98017	16.168497	0	24.663788	1,151
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCOC2=O)ccc1	BACE_1152	null	5.886056	502.57339	3.2857	4	3	9	36	0	2	4	95.480003	91.084999	130.08771	58.303001	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	1	0	9	0	7	2	2	5	0	1	0	0	1	0	1	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	3.7641	0	25.781099	0	24.4949	2.2474	2.0096	8.2863	0	1.7294	0	0	5.4959	0	5.7048	0	0	0	0	3.3687	0	17.8039	31.7055	7.388	0	0	0	34.539501	0	0	0	0	0	3.7641	0	2.8646	0	3.4993	1.1237	1.0048	1.6573	0	1.7294	0	0	5.4959	0	5.7048	0	0	0	0	3.3687	0	17.8039	15.8527	7.388	0	0	0	17.2698	0	0	0	0	0	188	527	219	474	56	25.542213	1.886463	2.032987	0.197866	4,171	6.620635	32.716675	25	2.89913	0.212458	2,915.5813	153.85789	195.38599	80.5	17,803	30,847	37.611111	12	18,488	54,794	231.72223	163	2,474	140	57.033237	5.71155	2.36523	925	434	12.055555	1.728395	20.512566	12.550159	9.829146	7.220501	5.259891	3.197394	0.569793	0.321799	0.178712	0.10315	0.060459	0.033657	3,650.5	253.79814	5.706197	1,080	0.965397	9	4.222222	2.8125	1.725556	1.534722	1.048073	0.735296	0.492087	0.351867	0.318029	0.230769	0.076768	0.050223	0.030273	0.026461	0.017764	0.012678	0.009113	0.007819	0.007396	0.461867	20,001	85.718758	153.85789	109.26678	20.75	18	73	0	54	0	0	53	0	90	0	0	0	0	0	0	4	0	0	0	3,580.1309	3,584.8301	3,578.2668	4,541.3062	4,813.187	1.614983	1.613055	1.615502	1.292367	1.224561	15	8	0.875	1.396539	25.708532	17.253658	16.043449	12.55214	10.345363	7.085958	25.708532	17.253658	16.043449	12.55214	10.345363	6.699875	0.714126	0.442401	0.291699	0.179316	0.118912	0.074443	4.473664	345.56174	28.879349	13.294972	12.088172	10.665281	0.583289	0.331176	0.183039	0.099507	91.083336	0	0	1	3	0	0	36	39	23	23	4	4	1	1	42	-19	0.638889	-1.652174	0.173913	629.08685	1.780932	627.30591	66.337692	71.162086	86.74482	9.751966	5.73977	16.044712	0	35.550434	337.75537	28.171394	24.717337	53.48877	0.447259	0	21.609356	50.029293	239.13036	136.95958	23.302103	7.98017	8.188327	0	35.062889	1,152
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)(C)C	BACE_1153	null	5.886056	405.50119	2.5635	2	3	9	29	2	2	2	65.940002	73.917999	109.0982	50.437	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	4	0	3	0	7	2	1	5	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	18.7327	0	7.5715	0	24.877899	2.1871	1.239	8.9054	0	1.8261	0	0	5.0201	0	5.5137	0	0	0	0	0	0	16.8654	15.7782	0	0	0	0	33.626801	0	0	0	0	0	4.6832	0	2.5238	0	3.554	1.0935	1.239	1.7811	0	1.8261	0	0	5.0201	0	5.5137	0	0	0	0	0	0	16.8654	15.7782	0	0	0	0	16.8134	0	0	0	0	0	144	393	160	342	40	18.492958	1.714286	1.892102	0.23254	2,566	6.320197	27.86367	17	2.839728	0.255399	7,757.6553	107.0049	149.6062	64	10,444	17,593	27.895363	10	10,278	28,272	176.96552	126	1,478	102	42.028683	5.452787	2.345965	674	332	11.448276	1.712247	17.506214	9.855814	8.535065	4.812285	3.276917	1.947666	0.603663	0.328527	0.203216	0.104615	0.058516	0.036068	2,322	68.374802	5.934751	36	0.985581	9	2.888889	2.4375	1.573333	1.006944	0.693061	0.453125	0.394558	0.196875	0.210897	0.3	0.068783	0.060938	0.040342	0.027215	0.019802	0.013327	0.013152	0.007292	0.008436	0.55085	12,035	62.665436	107.0049	85.039398	17	4	14	0	28	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	2,204.6428	2,207.3213	2,202.9683	2,691.9944	2,835.7842	2.086594	2.084307	2.087681	1.72766	1.646701	14	7	1	1.803566	21.604084	13.540732	13.412575	8.77051	7.204531	4.545495	21.604084	13.540732	13.412575	8.77051	7.204531	4.545495	0.744968	0.451358	0.319347	0.190663	0.128652	0.084176	3.929925	231.26703	25.14559	11.486874	11.742901	9.960145	0.588383	0.302952	0.155082	0.085584	73.916664	0	0	0	2	0	0	29	30	12	12	2	2	1	1	22	-10	0.413793	-1.666667	0.166667	555.17578	1.780932	553.39484	67.885742	69.150078	68.80648	0	7.938765	11.360349	0	35.550434	294.48395	18.41943	24.717337	35.550434	0	0	56.657166	27.648426	186.21358	130.1223	35.014828	7.98017	8.188327	0	24.663788	1,153
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C(F)(F)F)=C	BACE_1154	null	5.886056	469.4675	3.9752	2	3	10	33	2	2	3	65.940002	97.834999	109.5215	50.742001	1	1	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	1	1	3	0	7	2	2	5	0	2	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	5	0	0	0	0	0	3.5915	5	7.3452	0	21.1227	1.8299	1.3382	6.1618	0	-2.4772	0	0	4.8992	0	5.3998	0	0	0	0	0	0	16.8792	15.7443	0	0	0	0	80.672401	0	0	0	0	0	3.5915	5	2.4484	0	3.0175	0.915	0.6691	1.2324	0	-1.2386	0	0	4.8992	0	5.3998	0	0	0	0	0	0	16.8792	15.7443	0	0	0	0	16.134501	0	0	0	0	0	174	577	202	472	50	21.671013	1.736842	1.928413	0.214813	3,477	6.585228	30.700138	24	2.904116	0.232974	29,225.617	132.53856	175.9892	76.5	14,400	28,447	33.900826	13	14,444	55,754	210.72728	152	1,938	120	71.587746	5.532821	5.780542	827	400	12.121212	1.821855	18.054321	10.510294	8.509268	5.857181	4.018647	2.572378	0.547101	0.300294	0.16364	0.096019	0.054306	0.031758	3,148	160.88864	6.090773	108	0.900882	11	4.333334	3.104167	1.808333	1.423333	1.128254	0.775191	0.445484	0.316242	0.288646	0.314286	0.088435	0.062083	0.036905	0.029048	0.023505	0.016852	0.011137	0.009883	0.008247	0.592134	16,870	75.383469	132.53856	98.326797	20.75	4	14	0	82	0	0	5	0	99	0	0	0	0	0	0	100	0	0	0	2,974.8096	2,979.9956	2,969.6216	3,751.509	3,998.7021	1.804073	1.801452	1.806228	1.46191	1.382076	15	8	0.875	1.557056	24.38854	15.392503	15.565448	11.04228	8.591997	5.807506	24.38854	15.392503	15.565448	10.563727	8.591997	5.70334	0.739047	0.439786	0.299336	0.182133	0.116108	0.072194	4.203589	294.98853	27.296022	12.60144	11.324243	10.423309	0.602477	0.327198	0.162753	0.090082	99.333336	1	0	0	2	0	0	33	35	15	15	3	3	1	1	27	-12	0.454545	-1.6	0.2	546.48419	6.230293	540.25391	50.052635	71.162086	68.80648	7.104205	61.705475	11.360349	0	35.550434	240.74251	18.41943	24.717337	35.550434	54.055416	0	25.739992	49.719154	164.50424	108.20742	23.302103	7.98017	8.188327	0	26.100143	1,154
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OC(C)C)ccc1)C	BACE_1155	null	5.886056	448.57391	1.4334	2	1	5	31	0	4	4	71.459999	72.667999	117.4596	54.083	1	0	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	1	1	0	0	0	1	0	0	1	0	0	3	0	5	0	8	2	0	4	0	1	0	0	0	0	1	0	1	0	0	1	0	0	2	1	0	0	0	1	0	0	1	0	0	14.4538	0	14.5203	0	28.724899	4.1474	0	8.0674	0	1.1336	0	0	0	0	5.1644	0	4	0	0	3.3991	0	0	33.4133	9.0866	0	0	0	17.3985	0	0	-2.9636	0	0	4.8179	0	2.9041	0	3.5906	2.0737	0	2.0169	0	1.1336	0	0	0	0	5.1644	0	4	0	0	3.3991	0	0	16.706699	9.0866	0	0	0	17.3985	0	0	-2.9636	0	0	170	407.02368	202	332.23077	52	21.958694	1.86	2.030628	0.213401	2,780	5.978495	28.915634	26	2.9339	0.227724	1,264.7861	126.98886	160.18272	66.666664	11,943	18,574.846	31.527575	12	12,353	29,613.691	179.35484	130	1,530	136	41.605038	5.934457	5.483453	781	364	11.741936	1.848075	18.566067	11.369736	9.636067	6.874714	5.361493	3.530666	0.598905	0.334404	0.188942	0.104162	0.059572	0.034614	2,106.2	168.98979	4.351146	1,080	1.003212	9.5	4	3.791667	2.303889	1.427222	1.003311	0.460069	0.444712	0.195941	0.218347	0.279412	0.078431	0.072917	0.04347	0.027985	0.021811	0.014841	0.015335	0.006757	0.009098	0.560958	12,603	74.374229	126.98886	100.44934	16.777779	11	44	7	18	0	0	24	12	25	0	0	0	5	0	0	0	0	0	0	2,240.5803	2,303.8748	2,239.9951	3,167.2861	3,323.5989	1.708225	1.660391	1.708453	1.224594	1.168909	15	8	0.875	1.391734	22.475405	15.504222	15.879346	12.172316	10.92624	7.93228	22.225405	14.683107	14.604552	11.095742	9.796475	6.607686	0.716949	0.431856	0.286364	0.168117	0.10885	0.06812	4.048699	291.1546	24.562111	9.971258	8.953889	7.900489	0.598448	0.333685	0.189329	0.108369	72.222221	0	0	1	3	0	0	31	34	22	23	4	3	0.75	1.333333	43	-20	0.709677	-1.818182	0.136364	545.82495	-3.499548	549.32446	62.093361	65.761696	56.163185	9.751966	2.646255	15.429726	0	17.775217	316.20352	6.252418	0	17.775217	39.507309	-0.619862	25.739992	73.817162	187.05234	159.70303	21.89237	0	2.37307	0	12.331894	1,155
O1CC2(N=C1N)CC(Cc1c2cc(cc1)-c1cncnc1)(C)C	BACE_1156	null	5.87031	308.37759	2.5434	4	0	1	23	0	1	4	73.389999	47.834999	88.614098	40.169998	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	2	0	3	0	6	0	1	4	0	2	0	1	0	0	0	0	0	1	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	10.0361	0	7.9391	0	20.65	0	1.44	10.0082	0	2.7854	0	9.1863	0	0	0	0	0	6.872	11.098	0	0	0	0	7.9502	0	0	0	0	0	0	0	0	0	5.0181	0	2.6464	0	3.4417	0	1.44	2.5021	0	1.3927	0	9.1863	0	0	0	0	0	6.872	5.549	0	0	0	0	7.9502	0	0	0	0	0	0	0	0	0	132	300	159	325	39	17.276564	1.971429	2.119447	0.240587	1,089	4.304348	21.830341	23	2.442071	0.216581	69.519783	86.240479	104.20589	49	4,894	7,680	16.52552	9	5,127	12,276	94.695656	66	660	72	17.802212	2.044979	1.61824	405	184	8	1.130435	13.412662	7.844635	7.287147	4.728173	3.824765	2.428524	0.583159	0.301717	0.182179	0.089211	0.051686	0.027287	740.78094	78.88652	2.446905	1,050	0.90515	7	3.111111	2.444444	1.768889	1.170556	0.484898	0.293438	0.20964	0.09	0.037037	0.269231	0.077778	0.062678	0.045356	0.033444	0.01865	0.014672	0.013103	0.01	0.012346	0.544912	3,547	54.718037	86.240479	68.425987	11.5	36	20	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	875.0238	875.46204	875.10205	995.83368	1,026.8573	1.916477	1.915613	1.916323	1.710592	1.665941	10	5	1	1.538666	16.07914	10.974693	11.093253	8.672436	7.680999	5.74916	16.07914	10.974693	11.093253	8.672436	7.680999	5.422697	0.699093	0.422104	0.277331	0.163631	0.103797	0.064556	3.391244	202.80888	16.467455	6.06375	5.785667	4.341502	0.602105	0.34046	0.199168	0.120505	47.833332	0	0	1	3	0	0	23	26	20	22	4	2	0.5	2	42	-20	0.869565	-2	0.1	370.40375	0	370.40375	48.915455	12.940239	71.24173	31.595757	18.911983	13.263793	0	0	173.53481	9.751966	12.853045	28.590353	0	0	37.771442	17.179159	133.37454	82.562943	38.561283	0	9.75903	0	0	1,156
Fc1c(cccc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1	BACE_1158	null	5.866461	445.36969	4.4307	5	0	5	32	0	1	4	93.699997	95.335999	106.5582	49.436001	1	0	0	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	0	10	0	2	6	0	2	0	1	0	0	0	0	0	1	2	1	0	0	1	1	0	0	0	4	0	0	0	0	0	3.3265	0	0	0	25.314301	0	1.0594	4.4467	0	-5.8166	0	8.9399	0	0	0	0	0	5.7886	10.1761	2.3561	0	0	15.8617	4.9499	0	0	0	59.959999	0	0	0	0	0	3.3265	0	0	0	2.5314	0	0.5297	0.7411	0	-2.9083	0	8.9399	0	0	0	0	0	5.7886	5.0881	2.3561	0	0	15.8617	4.9499	0	0	0	14.99	0	0	0	0	0	176	628	213	569	58	22.364161	1.828571	2.011499	0.211458	2,750	5.544355	29.144112	27	2.826011	0.20046	6,322.3882	137.3472	163.91707	74.5	11,729	24,273	32.03125	13	12,004	50,559	171.875	112	1,916	134	65.765434	7.76004	6.135541	714	336	10.5	1.71875	16.468061	9.174148	6.911031	5.005808	3.430686	2.044666	0.514627	0.262118	0.130397	0.069525	0.035736	0.018256	2,133.4333	166.0582	3.52033	1,080	0.786356	8.5	5.111111	3.986111	2.504444	1.754167	1.106984	0.813421	0.500386	0.471265	0.152637	0.242857	0.096436	0.068726	0.041056	0.028293	0.021706	0.019367	0.011914	0.012737	0.006105	0.543092	11,261	79.326218	137.3472	97.536858	19.75	56	68	0	184	0	0	7	0	46	0	0	0	0	0	0	36	0	0	0	2,105.3511	2,109.0203	2,101.3911	2,823.719	3,026.9397	2.015616	2.012841	2.01834	1.578088	1.490709	14	7	1	1.557433	23.095648	15.131682	14.882464	12.02569	10.122998	7.102208	23.095648	15.131682	14.882464	12.02569	10.122998	6.902224	0.721739	0.432334	0.280801	0.167023	0.105448	0.064507	3.9687	315.55643	24.875582	9.789689	7.637268	7.610132	0.601174	0.350257	0.196703	0.109972	95.333336	0	0	1	3	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	444.77426	0	444.77426	25.618038	53.953518	97.160233	31.595757	18.911983	78.064568	0	17.775217	121.69493	0	40.543346	46.36557	0.447259	54.055416	42.899986	19.80625	73.592758	101.9246	49.777847	3.271739	7.98017	0	4.109308	1,158
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1159	null	5.863279	544.65802	1.542	4	3	12	38	0	3	3	131.96001	97.168999	143.6479	67.443001	1	0	1	0	1	1	1	1	0	1	1	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	1	0	0	3	0	4	0	12	1	1	6	0	1	1	0	0	0	1	0	0	0	0	1	0	1	3	1	0	0	0	1	0	0	1	0	0	11.5268	0	8.7366	0	42.205799	1.1449	0.9936	11.7248	0	1.0638	8.5695	0	0	0	5.4307	0	0	0	0	3.0468	0	15.9337	49.834301	9.7896	0	0	0	16.473499	0	0	-2.7899	0	0	3.8423	0	2.1841	0	3.5171	1.1449	0.9936	1.9541	0	1.0638	8.5695	0	0	0	5.4307	0	0	0	0	3.0468	0	15.9337	16.611401	9.7896	0	0	0	16.473499	0	0	-2.7899	0	0	194	527.02368	221	418.76923	58	25.136749	1.767442	1.937684	0.199455	5,168	7.351351	34.664139	24	3.25888	0.224625	116,841.11	160.60693	212.21326	82.666664	21,417	35,724.77	46.947369	13	21,698	60,078.77	272	188	3,192	206	59.905338	6.126703	5.287189	1,132	546	14.368421	2.124654	22.15358	12.798312	10.415701	6.694105	4.122069	2.264423	0.582989	0.319958	0.182732	0.099912	0.052847	0.028305	4,573	203.7399	5.9256	216	0.959873	11	4.888889	2.75	2.186667	1.833333	1.035102	0.770833	0.69413	0.526875	0.43771	0.275	0.08577	0.047414	0.040494	0.032738	0.01816	0.014824	0.01361	0.00958	0.008259	0.537589	27,520	87.949791	160.60693	121.73868	21.777779	22	90	16	32	0	0	72	24	62	0	0	0	12	0	0	0	0	0	0	4,107.7515	4,212.3882	4,107.2476	5,688.4263	5,935.6069	1.975403	1.92938	1.975446	1.433201	1.373046	19	10	0.9	1.574463	28.174074	18.792154	18.633499	13.917695	9.926228	6.48784	27.924074	17.897816	17.222816	13.116831	9.504633	6.191905	0.734844	0.447445	0.302155	0.195774	0.121854	0.077399	4.625263	352.02438	32.949444	15.06911	13.780184	13.066284	0.592513	0.329227	0.152828	0.084223	96.722221	0	0	0	3	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	673.43842	7.06141	666.37701	69.395935	114.57727	124.64934	0	10.296313	10.364537	0	17.775217	326.37982	33.704144	17.938335	24.554218	33.175568	0	60.059982	61.144478	144.37579	221.24106	24.369392	0	15.87979	0	36.995682	1,159
FC(F)(F)c1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)CN(C)C1=O)C	BACE_1160	null	5.860121	405.37369	1.3842	4	1	4	29	0	1	3	100.68	86.168999	98.453201	44.160999	1	0	1	0	1	0	1	1	0	1	0	1	0	0	1	0	0	1	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	2	0	1	0	7	0	3	4	0	2	0	1	0	0	1	0	0	1	1	1	0	0	2	0	0	0	0	3	0	0	0	0	0	7.7029	0	1.7201	0	18.420601	0	2.7775	3.6874	0	-4.3662	0	9.4021	0	0	4.2778	0	0	6.3863	4.7707	3.2277	0	0	30.8111	0	0	0	0	42.473301	0	0	0	0	0	3.8514	0	1.7201	0	2.6315	0	0.9258	0.9219	0	-2.1831	0	9.4021	0	0	4.2778	0	0	6.3863	4.7707	3.2277	0	0	15.4055	0	0	0	0	14.1578	0	0	0	0	0	156	532	184	473	50	19.186106	1.74	1.937871	0.2283	2,412	5.940887	27.515911	23	2.874885	0.242783	5,749.7661	113.0015	147.78114	67	10,117	20,269	26.518431	12	10,193	39,902	166.34483	121	1,315	110	57.190735	5.635018	5.783889	683	327	11.275862	1.802616	15.61794	8.554217	6.801372	4.53552	3.035605	1.487376	0.53855	0.275942	0.14471	0.076873	0.042161	0.020949	1,932	111.91572	5.067284	216	0.827827	9.5	5.111111	3.0625	2.017778	1.131944	0.714286	0.460069	0.394558	0.264375	0.214672	0.306452	0.108747	0.06125	0.04484	0.030593	0.021645	0.014377	0.015175	0.009442	0.009334	0.612521	10,922	67.126198	113.0015	86.613358	18	56	54	0	150	0	0	8	0	60	0	0	0	0	0	0	6	0	0	0	1,886.381	1,890.2764	1,883.8331	2,559.6831	2,762.6016	1.971165	1.967646	1.972893	1.484576	1.384584	14	7	1	1.54532	21.396976	13.502874	13.737045	10.678079	8.423801	5.059652	21.396976	13.502874	13.737045	10.678079	8.423801	5.059652	0.737827	0.435577	0.292278	0.180984	0.116997	0.071263	3.828794	253.57579	23.485882	9.130946	7.474367	7.39477	0.610906	0.350106	0.170431	0.086809	86.166664	0	0	0	3	0	0	29	31	18	18	3	3	1	1	33	-15	0.62069	-1.666667	0.166667	446.76685	20.93825	425.82858	48.879097	37.07856	109.19991	20.93825	69.054741	4.684363	4.699446	0	152.23247	0	67.878304	7.226261	54.055416	0	17.159994	59.589703	81.350906	113.41267	34.807034	-5.821429	7.98017	7.691464	1.436357	1,160
Fc1c2c(ccc1)C(N=C2N)(c1cc(nc(c1)C)C)c1cc(ccc1)-c1cncnc1	BACE_1161	null	5.860121	409.45819	3.2265	4	0	3	31	0	1	5	77.050003	69.919998	118.7453	57.471001	1	0	0	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	2	0	0	0	12	0	1	9	0	1	0	1	0	0	0	0	0	1	3	0	0	0	0	0	0	0	0	1	0	0	0	0	0	8.1307	0	0	0	39.233501	0	1.1959	16.178801	0	-0.0461	0	9.4432	0	0	0	0	0	6.6787	17.4368	0	0	0	0	0	0	0	0	17.6539	0	0	0	0	0	4.0654	0	0	0	3.2695	0	1.1959	1.7976	0	-0.0461	0	9.4432	0	0	0	0	0	6.6787	5.8123	0	0	0	0	0	0	0	0	17.6539	0	0	0	0	0	174	444	214	480	58	23.462772	1.989305	2.13158	0.206448	2,336	5.023656	27.950506	28	2.488958	0.183918	248.58199	135.29305	154.83099	66	10,365	17,288	25.460978	12	10,994	30,135	150.70967	96	1,696	127	29.695948	6.829094	2.230532	614	279	9	1.225807	17.172373	9.952315	7.716391	5.621211	4.29307	2.615872	0.553948	0.284352	0.148392	0.074949	0.040501	0.020436	1,741.6322	183.59015	2.874869	6,264	0.853056	7	4.222222	3.701389	2.038333	1.521389	1.189615	0.638924	0.382984	0.192816	0.094888	0.2	0.081197	0.063817	0.032876	0.024539	0.019502	0.012528	0.00982	0.007713	0.006326	0.451991	8,482	79.046898	135.29305	92.860077	15.5	68	0	0	36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,812.0952	1,813.2817	1,811.1498	1,997.9679	2,056.2603	1.87775	1.876724	1.878447	1.727008	1.686872	11	6	0.833333	1.466688	21.587212	14.986037	14.021884	12.049147	11.006058	7.69768	21.587212	14.986037	14.021884	12.049147	11.006058	7.497695	0.696362	0.428173	0.269652	0.160655	0.103831	0.060957	3.938908	317.97745	22.719538	9.295605	6.962795	6.81264	0.590651	0.35881	0.215974	0.126125	69.916664	0	0	1	4	0	0	31	35	27	28	5	4	0.8	1.25	52	-24	0.870968	-1.777778	0.148148	446.80194	0	446.80194	32.894417	71.11351	87.734886	21.84379	23.915787	18.943968	9.976306	17.775217	162.60406	0	32.001633	36.658752	0	0	42.899986	61.610199	102.16733	120.74127	50.722771	0	0	0	0	1,161
Fc1ccc(cc1-c1cncnc1)[C@@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1	BACE_1163	null	5.856985	445.36969	4.4307	5	0	5	32	1	1	4	93.699997	95.335999	106.5582	49.436001	1	0	0	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	0	10	0	2	6	0	2	0	1	0	0	0	0	0	1	2	1	0	0	1	1	0	0	0	4	0	0	0	0	0	3.387	0	0	0	25.060101	0	1.2953	5.31	0	-5.5395	0	9.0004	0	0	0	0	0	5.9338	10.1761	2.4468	0	0	15.9524	4.9807	0	0	0	58.683102	0	0	0	0	0	3.387	0	0	0	2.506	0	0.6476	0.885	0	-2.7697	0	9.0004	0	0	0	0	0	5.9338	5.0881	2.4468	0	0	15.9524	4.9807	0	0	0	14.6708	0	0	0	0	0	176	628	212	568	57	22.364161	1.828571	2.011499	0.211458	2,788	5.620968	29.210625	27	2.85403	0.203219	6,316.0762	136.38454	164.36977	74.5	11,888	24,744	32.609375	13	12,172	51,903	174.25	114	1,928	134	63.70459	6.595978	6.116276	718	338	10.5625	1.757813	16.468061	9.168164	6.938541	5.001433	3.391642	2.041066	0.514627	0.261948	0.130916	0.070443	0.036469	0.018725	2,146.1001	167.04413	3.550109	1,080	0.785843	9	5.111111	3.736111	2.326667	1.618611	1.257914	0.92021	0.512731	0.44689	0.152637	0.257143	0.096436	0.065546	0.040115	0.027907	0.025158	0.020005	0.011394	0.012078	0.006636	0.555782	11,554	78.788704	136.38454	97.435837	19.75	56	68	0	190	0	0	7	0	50	0	0	0	0	0	0	42	0	0	0	2,130.4941	2,134.1665	2,126.5347	2,849.6377	3,053.0732	1.989039	1.986379	1.99161	1.562758	1.477264	14	7	1	1.533772	23.095648	15.114846	14.97321	11.990875	9.884216	6.971671	23.095648	15.114846	14.97321	11.990875	9.884216	6.771687	0.721739	0.431853	0.282513	0.168886	0.106282	0.065112	3.995971	313.10736	24.875582	9.789689	7.908722	7.610132	0.602848	0.346137	0.189764	0.107388	95.333336	0	0	1	3	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	444.77426	0	444.77426	25.618038	53.953518	97.160233	31.595757	18.911983	78.064568	0	17.775217	121.69493	0	40.543346	46.36557	0.447259	54.055416	25.739992	39.612499	70.946503	101.9246	49.777847	3.271739	7.98017	0	4.109308	1,163
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCNC2=O)ccc1	BACE_1164	null	5.853872	501.58859	2.8329	3	4	9	36	0	2	4	98.279999	90.084999	132.03751	59.016998	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	1	0	9	0	7	2	2	5	0	1	0	0	1	0	2	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	3.7781	0	26.5912	0	24.8451	2.286	2.4593	8.5136	0	1.7693	0	0	5.5362	0	10.8251	0	0	0	0	3.6049	0	17.8538	32.290298	0	0	0	0	34.602699	0	0	0	0	0	3.7781	0	2.9546	0	3.5493	1.143	1.2296	1.7027	0	1.7693	0	0	5.5362	0	5.4126	0	0	0	0	3.6049	0	17.8538	16.1451	0	0	0	0	17.301399	0	0	0	0	0	188	507	219	462	56	25.542213	1.886463	2.032987	0.197866	4,171	6.620635	32.716675	25	2.89913	0.212458	2,915.5813	153.85789	195.38599	80	17,803	30,245	37.611111	12	18,488	52,664	231.72223	163	2,474	140	54.945004	5.715456	2.360786	925	434	12.055555	1.728395	20.604317	12.660913	9.946707	7.316472	5.308871	3.266853	0.572342	0.324639	0.180849	0.104521	0.061022	0.034388	3,650.5	253.79814	5.706197	1,080	0.973916	9	4.222222	2.8125	1.725556	1.534722	1.048073	0.735296	0.492087	0.351867	0.318029	0.230769	0.076768	0.050223	0.030273	0.026461	0.017764	0.012678	0.009113	0.007819	0.007396	0.461867	20,001	85.718758	153.85789	108.81265	20.5	38	78	0	84	0	0	28	0	60	0	0	0	0	0	0	4	0	0	0	3,584.3096	3,589.051	3,582.4324	4,521.2612	4,790.001	1.613445	1.611506	1.613968	1.296834	1.229159	15	8	0.875	1.396539	25.708532	17.253658	16.043449	12.55214	10.345363	7.085958	25.708532	17.253658	16.043449	12.55214	10.345363	6.699875	0.714126	0.442401	0.291699	0.179316	0.118912	0.074443	4.473664	345.56174	28.879349	13.294972	12.088172	10.665281	0.583289	0.331176	0.183039	0.099507	90.083336	0	0	1	3	0	0	36	39	23	23	4	4	1	1	42	-19	0.638889	-1.652174	0.173913	635.39301	1.780932	633.61206	65.961784	77.941093	96.780678	0	5.73977	16.044712	0	35.550434	337.37454	18.41943	42.655674	42.329433	0.447259	0	21.609356	50.029293	267.50662	108.20742	33.337967	7.98017	8.188327	10.018279	24.663788	1,164
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(OC(C)C)ccc2)C1O	BACE_1165	null	5.853872	499.43839	2.262	4	3	7	30	0	4	3	108.82	72.834	118.2598	54.311001	1	0	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	1	0	1	2	0	4	0	7	4	0	5	0	0	0	0	1	0	0	0	0	0	0	0	0	2	2	1	0	0	0	0	0	0	1	0	1	9.0718	0	8.8502	0	25.657801	5.743	0	10.2867	0	0	0	0	4.8757	0	0	0	0	0	0	0	0	30.3333	34.372299	8.8779	0	0	0	0	0	0	-2.319	0	4	4.5359	0	2.2125	0	3.6654	1.4357	0	2.0573	0	0	0	0	4.8757	0	0	0	0	0	0	0	0	15.1666	17.1861	8.8779	0	0	0	0	0	0	-2.319	0	4	156	364.09088	178	292.49857	45	20.284718	1.791045	1.966307	0.222032	2,705	6.218391	28.47945	21	3.085918	0.2439	3,468.6597	115.81435	155.21298	63.916668	11,326	17,268.273	30.844444	11	11,454	26,552.604	180.33333	127	1,600	130	45.25135	5.625665	4.983784	766	367	12.233334	1.982222	17.460875	10.742167	9.023503	5.941948	4.647365	2.795382	0.582029	0.335693	0.196163	0.110036	0.067353	0.039372	2,240.8333	125.61539	5.168593	216	1.007078	9	3.333333	2.625	2.111111	1.034722	0.915102	0.567708	0.505669	0.22375	0.20253	0.28125	0.072464	0.058333	0.051491	0.025868	0.02232	0.014193	0.014448	0.007716	0.008806	0.548081	12,609	67.793053	115.81435	105.08742	16.152779	0	25	3	0	0	8	78	22	0	0	39	0	0	0	7	0	0	0	0	2,176.7051	2,281.4431	2,176.3804	2,846.4565	2,915.5811	1.878656	1.78801	1.878824	1.459865	1.431474	16	8	1	1.524737	23.13854	15.556734	15.954454	11.72092	9.748832	6.917702	21.88854	14.125831	13.926642	10.101407	8.218803	5.681857	0.729618	0.441432	0.302753	0.187063	0.119113	0.080026	4.034809	257.50156	25.89418	11.612561	11.319296	10.023258	0.594206	0.3181	0.163033	0.093882	72.388885	0	0	0	3	0	0	30	32	18	18	3	3	1	1	33	-15	0.6	-1.666667	0.166667	534.6272	1.780932	532.84625	39.861835	74.785728	91.222099	9.751966	5.29251	10.513382	0	0	303.19965	44.557621	0	33.795429	0	0	25.739992	92.37262	122.15412	164.22021	10.746737	0	16.376654	0	24.663788	1,165
n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CCCCC1	BACE_1166	null	5.853872	332.44211	3.4012	3	0	3	25	0	1	4	63.630001	49.417999	100.1099	45.389999	1	0	1	0	1	1	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	5	0	8	1	2	3	0	1	0	1	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.2277	0	16.572701	0	29.2225	2.2099	4.2169	7.4892	0	0.7489	0	9.8385	0	0	0	0	0	14.7813	5.9151	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.2277	0	3.3145	0	3.6528	2.2099	2.1084	2.4964	0	0.7489	0	9.8385	0	0	0	0	0	7.3907	5.9151	0	0	0	0	0	0	0	0	0	0	0	0	0	0	136	282	164	322	42	19.068323	2.040816	2.144128	0.229004	1,390	4.633333	23.599941	21	2.458689	0.212968	29.051678	95.721466	117.28306	52	6,185	8,999	18.639999	8	6,503	13,422	111.2	75	905	85	15.926203	2.156237	1.798804	473	216	8.64	1.2032	14.650678	9.120056	7.077839	5.456501	4.016137	2.359215	0.586027	0.325716	0.176946	0.097438	0.05578	0.027755	1,055	103.85003	3.0571	1,080	0.977149	5	3.555556	2.013889	1.22	1.056111	0.593605	0.376772	0.136574	0.075941	0.041016	0.178571	0.088889	0.04795	0.029756	0.024561	0.016489	0.013456	0.006504	0.005424	0.006836	0.4116	4,777	59.032974	95.721466	74.680321	12	30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,134.1904	1,134.7318	1,134.271	1,255.632	1,289.2	1.860943	1.86006	1.860811	1.686067	1.644535	11	6	0.833333	1.516833	17.277811	12.188307	10.952612	9.637976	7.812266	5.540638	17.277811	12.188307	10.952612	9.637976	7.812266	5.284895	0.691112	0.435297	0.273815	0.172107	0.108504	0.066061	3.607477	221.81816	18.367348	7.935	6.585034	5.829796	0.580857	0.353159	0.201155	0.120153	49.416668	0	0	1	3	0	0	25	28	23	23	4	4	1	1	42	-19	0.92	-1.652174	0.173913	420.56509	0	420.56509	43.713539	56.493267	58.089195	18.319408	25.972546	0	0	0	217.97713	0	32.001633	9.706819	0	0	47.668076	38.035732	178.44356	91.110535	27.123116	-3.524382	0	0	0	1,166
FC(F)(F)Oc1ccc(cc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)CCC	BACE_1168	null	5.844664	417.44739	4.3432	2	0	6	30	0	1	4	64.82	74.501999	106.7027	48.805	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	1	0	5	0	8	0	2	4	0	2	0	1	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	3	0	0	0	0	0	4.7607	0	13.8486	0	28.9911	0	5.019	8.949	0	-3.3966	0	10.4012	0	0	0	0	0	7.3199	0	4.0093	0	0	0	5.4557	0	0	0	43.261002	0	0	0	0	0	4.7607	0	2.7697	0	3.6239	0	2.5095	2.2372	0	-1.6983	0	10.4012	0	0	0	0	0	7.3199	0	4.0093	0	0	0	5.4557	0	0	0	14.4203	0	0	0	0	0	164	479	197	458	52	21.55323	1.894737	2.051233	0.215399	2,303	5.294253	27.559576	25	2.681194	0.203568	640.75659	124.79267	150.24774	67.5	9,836	17,791	29.337778	11	10,026	31,532	153.53334	98	1,666	126	39.274372	4.592443	5.98437	631	297	9.9	1.44	16.668255	10.02054	7.493317	5.418429	4.088872	2.573656	0.555609	0.303653	0.152925	0.082097	0.044444	0.022979	1,757.9138	145.52954	3.052282	1,044	0.910958	8	4	3.361111	2.042222	1.174167	0.90127	0.633716	0.460569	0.396574	0.198347	0.242424	0.081633	0.064637	0.035828	0.020967	0.019176	0.016677	0.013546	0.013219	0.009445	0.508107	8,993	73.272415	124.79267	90.661858	17.25	15	28	0	108	0	0	0	0	6	0	0	0	0	0	0	6	0	0	0	1,817.3214	1,820.1711	1,814.6066	2,421.9402	2,588.2449	1.968009	1.965489	1.970013	1.533387	1.449501	13	7	0.857143	1.55872	21.35516	14.331484	13.849249	10.663876	9.588002	7.02292	21.35516	14.331484	13.849249	10.663876	9.588002	6.822936	0.711839	0.434287	0.282638	0.161574	0.104217	0.063766	3.871733	288.0892	22.997616	9.360807	7.731903	7.175874	0.587442	0.332336	0.199443	0.117471	77	0	0	1	3	0	0	30	33	21	23	4	2	0.5	2	44	-21	0.7	-2	0.095238	485.66333	5.244615	480.4187	54.836433	62.533512	39.743713	9.751966	17.645584	59.120605	0	0	242.03151	0	19.458784	18.09766	0.447259	54.055416	40.495079	54.159927	138.74712	113.07732	20.071724	7.340097	0	-6.106466	25.819407	1,168
S1(=O)(=O)CC(Cc2cc3c([nH]nc3)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_1169	null	5.838632	442.59421	1.7818	3	3	6	31	0	4	4	108.04	70.000999	122.221	56.202	1	0	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	1	0	0	1	1	0	0	0	0	0	0	0	1	0	0	3	0	4	0	8	3	0	3	2	1	0	0	1	0	0	1	0	0	1	0	0	1	2	0	0	0	0	0	0	0	1	0	0	15.1414	0	9.4581	0	31.688601	4.4359	0	9.0661	4.2636	1.8355	0	0	5.0807	0	0	4.5871	0	0	5.6587	0	0	17.453899	35.0219	0	0	0	0	0	0	0	-2.2387	0	0	5.0471	0	2.3645	0	3.9611	1.4786	0	3.022	2.1318	1.8355	0	0	5.0807	0	0	4.5871	0	0	5.6587	0	0	17.453899	17.511	0	0	0	0	0	0	0	-2.2387	0	0	170	361.02368	198	314.46155	48	21.958694	1.86	2.030628	0.213401	2,901	6.238709	29.198229	26	2.927457	0.236564	3,025.6716	123.84222	161.60387	65.166664	12,616	18,525.309	30.961498	12	13,253	28,255.385	187.16129	133	1,679	116	38.120724	5.740115	4.944255	787	364	11.741936	2.024974	18.674662	11.505531	10.665711	6.957246	5.106918	3.322309	0.602408	0.338398	0.209132	0.112214	0.067196	0.038187	2,343.77	188.0511	5.204356	1,044	1.015194	9.5	4	2.694444	2.163889	1.128611	0.779546	0.630208	0.58553	0.377508	0.123153	0.279412	0.078431	0.056134	0.050323	0.027527	0.019489	0.015005	0.014638	0.010786	0.004737	0.551745	13,551	72.587143	123.84222	99.151764	16.027779	19	63	19	0	0	0	12	6	0	0	0	0	0	0	0	0	0	0	0	2,403.5293	2,466.0713	2,403.7051	2,820.5854	2,866.3977	1.573613	1.529439	1.573503	1.341153	1.320627	15	8	0.875	1.311681	22.475405	15.458658	16.276743	11.919092	9.712642	7.616027	22.225405	14.605104	14.990512	11.104317	8.682612	6.3044	0.716949	0.429562	0.293932	0.179102	0.114245	0.076883	4.151338	281.47189	24.619093	10.007587	10.531884	7.947669	0.60626	0.331367	0.168373	0.09812	69.555557	0	0	1	3	0	0	31	34	21	22	4	3	0.75	1.333333	41	-19	0.677419	-1.809524	0.142857	542.86011	1.780932	541.07916	49.186646	67.237328	106.83697	10.921895	9.895092	0	4.298225	0	294.48395	18.41943	7.861385	33.795429	11.530024	0	65.23716	27.648426	156.59976	168.13376	10.746737	10.035862	8.188327	0	24.663788	1,169
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CNc1ccc(F)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_1172	null	5.823909	742.8042	4.5084	6	4	17	52	0	5	4	154.67999	141.586	190.6907	87.376999	1	0	1	0	1	1	1	1	0	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	1	0	0	4	0	3	0	15	4	2	9	0	0	0	0	0	0	3	0	0	0	0	1	0	1	4	2	0	0	0	3	0	0	1	0	0	15.3107	0	5.9415	0	46.805901	3.5772	1.5671	10.8588	0	0	0	0	0	0	16.931999	0	0	0	0	2.8584	0	17.822399	69.3256	18.009701	0	0	0	50.924198	0	0	-3.0263	0	0	3.8277	0	1.9805	0	3.1204	0.8943	0.7835	1.2065	0	0	0	0	0	0	5.644	0	0	0	0	2.8584	0	17.822399	17.3314	9.0049	0	0	0	16.974701	0	0	-3.0263	0	0	264	824.02368	301	664.76923	80	34.906475	1.787966	1.956737	0.169257	11,614	8.758673	44.156219	31	3.392439	0.192271	7,266,953	252.37923	316.16205	116.16666	48,347	86,136.156	77.926033	18	49,639	156,668.69	446.69232	300	7,628	366	104.4959	6.853047	5.565996	1,821	872	16.76923	2.180473	29.275892	16.851057	12.886636	8.654114	5.324872	3.005561	0.562998	0.306383	0.167359	0.094066	0.048408	0.026135	10,493.833	511.24582	6.287158	1,296	0.919149	14	6.222222	3.4375	3.32	2.277778	1.428571	1.399306	1.031242	0.844375	0.759922	0.254545	0.080808	0.042969	0.043117	0.027778	0.016234	0.015046	0.010855	0.008616	0.007834	0.499968	70,807	126.39017	252.37923	165.89011	31.027779	45	185	25	135	0	0	160	43	240	0	0	0	43	0	0	36	0	0	0	9,508.6113	9,662.2002	9,505.1904	13,065.294	13,804.119	1.757202	1.731533	1.757552	1.291552	1.224267	22	11	1	1.44723	38.25106	25.51479	24.665489	18.600286	13.995852	9.336165	38.00106	24.620451	23.254807	17.799423	13.574258	9.044643	0.73079	0.447645	0.30201	0.193472	0.123402	0.078649	5.580473	553.42181	45.030865	21.738791	19.360241	18.825317	0.588439	0.328286	0.160202	0.088248	141.13889	0	0	0	4	0	0	52	55	24	24	4	4	1	1	44	-20	0.461538	-1.666667	0.166667	867.84314	0	867.84314	77.730896	145.56862	140.13419	9.751966	7.361351	31.474438	0	53.325649	402.49606	36.394699	42.655674	66.883652	33.175568	0	42.899986	73.011963	218.51263	283.35947	47.378269	0	23.571255	0	0	1,172
S1(=O)(=O)N(c2c3n(cc(c3c(cc2)C(=O)NC(C(O)CC(OC)COCc2ccc(OC)cc2)COc2cc(F)cc(F)c2)CC)CC1)C	BACE_1173	null	5.823909	701.7771	4.1456	7	2	15	49	0	4	5	136.94	125.253	177.34019	81.135002	1	0	1	0	1	1	1	1	1	0	0	0	0	0	1	0	0	0	0	1	1	1	1	1	0	0	0	1	0	0	1	0	0	4	0	7	0	10	3	1	8	2	0	0	0	0	0	1	0	0	0	0	1	1	1	3	4	0	0	0	2	0	0	1	0	0	16.1826	0	14.3976	0	32.587502	2.8008	1.0069	12.2535	4.2581	0	0	0	0	0	5.7916	0	0	0	0	3.0724	3.7857	17.939199	52.270199	35.516499	0	0	0	34.324799	0	0	-2.7952	0	0	4.0456	0	2.0568	0	3.2588	0.9336	1.0069	1.5317	2.129	0	0	0	0	0	5.7916	0	0	0	0	3.0724	3.7857	17.939199	17.423401	8.8791	0	0	0	17.162399	0	0	-2.7952	0	0	258	766.02368	305	627.9231	86	34.213329	1.84326	2.010194	0.170963	9,901	8.419218	42.140209	34	3.343277	0.198263	677,023.69	237.17673	292.98956	109.16666	42,074	71,795.539	70.33403	18	43,977	127,387.92	404.12244	267	6,719	384	89.641258	7.016108	5.342119	1,726	806	16.44898	2.280716	28.117716	16.451183	12.636621	9.297742	6.181446	4.14317	0.573831	0.3104	0.166271	0.092977	0.048673	0.02673	8,524.6074	581.03363	6.219397	6,840	0.931199	12	6	4.381945	3.79	2.038611	1.382041	1.17106	0.821137	0.671566	0.610666	0.226415	0.078947	0.050953	0.045119	0.026475	0.018932	0.014824	0.010014	0.008395	0.00727	0.480074	59,313	122.36858	237.17673	158.40823	28.527779	14	183	11	64	0	0	263	73	178	0	0	0	28	0	0	4	0	0	0	8,050.6367	8,153.3452	8,049.2129	11,526.49	12,211.237	1.513675	1.496475	1.51378	1.073174	1.014492	21	11	0.909091	1.23877	35.543953	24.252537	22.933817	19.120062	15.114324	11.597171	35.293953	23.431423	21.586857	18.002357	14.334801	10.565834	0.720285	0.442102	0.284038	0.180024	0.112872	0.070439	5.380806	533.32526	40.564892	18.61805	13.948981	15.413044	0.586759	0.347918	0.182237	0.1023	124.80556	0	0	1	3	1	0	49	53	25	30	5	0	0	0	60	-30	0.510204	-2.4	0	817.91199	0	817.91199	95.023033	94.088631	108.42004	30.425825	9.30547	26.175089	4.298225	35.550434	414.62521	55.849983	17.938335	42.329433	33.175568	0	27.465719	43.776825	221.08081	338.78915	21.39621	0.230159	15.87979	0	0	1,173
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2c(n(c1)C(=O)N(CC)CC)cccc2)Cc1ccccc1	BACE_1174	null	5.823909	543.67651	3.8799	4	3	12	40	0	2	4	100.41	89.501999	153.533	72.661003	1	0	1	0	1	1	1	1	1	0	0	0	1	0	1	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	0	3	0	5	0	14	2	2	4	2	0	0	0	1	0	1	0	0	0	0	1	1	1	2	1	0	0	0	0	0	0	0	0	0	12.9848	0	13.096	0	52.627102	2.4965	2.4532	9.7365	4.1105	0	0	0	5.0487	0	6.0188	0	0	0	0	3.9334	3.2497	17.7705	35.739399	8.0641	0	0	0	0	0	0	0	0	0	4.3283	0	2.6192	0	3.7591	1.2482	1.2266	2.4341	2.0553	0	0	0	5.0487	0	6.0188	0	0	0	0	3.9334	3.2497	17.7705	17.869699	8.0641	0	0	0	0	0	0	0	0	0	202	503	236	506	63	28.432585	1.904762	2.035649	0.187539	5,754	7.376923	35.887516	24	3.232979	0.212963	3,459.002	175.16766	225.6199	86	24,281	37,926	50.384998	12	25,072	60,662	287.70001	195	3,708	232	41.172829	6.689864	2.1385	1,172	555	13.875	2.0875	23.416874	13.814692	9.801846	7.198368	4.818127	2.777154	0.585422	0.321272	0.168997	0.093485	0.051257	0.0262	5,097	320.17789	5.855567	1,044	0.963816	7	4.222222	3.201389	2.170556	1.413611	1.138141	0.697102	0.599419	0.386574	0.308646	0.162791	0.072797	0.050816	0.035009	0.0228	0.017783	0.011244	0.00999	0.006665	0.005415	0.389895	30,470	94.663284	175.16766	121.52856	21.5	34	102	0	0	0	0	54	0	0	0	0	0	0	0	0	0	0	0	0	4,776.7979	4,782.5532	4,777.751	6,235.0513	6,620.541	1.651828	1.649848	1.651507	1.276901	1.20456	18	9	1	1.376798	28.484552	19.443422	16.539167	14.298348	11.305336	7.668071	28.484552	19.443422	16.539167	14.298348	11.305336	7.431072	0.712114	0.452173	0.285158	0.185693	0.12027	0.073575	4.844032	390.16772	32.904274	16.740786	13.461326	13.771084	0.567024	0.344758	0.186123	0.100388	89.5	0	0	1	3	0	0	40	43	21	23	4	2	0.5	2	44	-21	0.525	-2	0.095238	718.39502	1.780932	716.61414	73.175713	128.17847	97.218269	21.378819	9.047772	5.065188	4.298225	0	380.03259	28.171394	35.318058	7.48396	0	0	106.41142	32.550571	184.19261	250.05069	23.654478	0	15.87979	0	34.682064	1,174
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1ncccn1)c1cc(F)ccc1	BACE_1175	null	5.823909	526.646	1.9582	4	0	6	37	0	4	5	88.449997	85.834999	138.7442	64.500999	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	1	0	0	1	1	0	0	0	1	0	0	1	0	0	3	0	5	0	11	2	0	5	0	1	0	0	0	0	0	0	1	0	2	2	0	0	2	1	0	0	0	1	0	0	1	0	0	14.4701	0	14.0804	0	37.8041	4.0533	0	9.2263	0	0.9585	0	0	0	0	0	0	4	0	12.0197	6.3484	0	0	35.505901	9.1518	0	0	0	17.863501	0	0	-3.3312	0	0	4.8234	0	2.8161	0	3.4367	2.0267	0	1.8453	0	0.9585	0	0	0	0	0	0	4	0	6.0098	3.1742	0	0	17.752899	9.1518	0	0	0	17.863501	0	0	-3.3312	0	0	204	509.02368	245	442.38461	65	26.928509	1.913793	2.070515	0.192705	4,286	6.435435	33.199017	31	3.050256	0.202775	1,911.6061	166.87793	200.56302	79.666664	18,571	29,335.23	43.666908	14	19,532	48,243.691	231.67567	157	2,763	196	51.159351	7.023164	5.971802	1,006	463	12.513514	1.903579	21.639757	13.14897	10.908861	7.890585	6.199505	4.123497	0.584858	0.320707	0.178834	0.096227	0.053909	0.030544	3,194.9333	284.87387	4.088827	6,480	0.96212	10	4.666667	4.798611	3.19	1.972778	1.31932	0.681441	0.62889	0.307508	0.271405	0.243902	0.076503	0.073825	0.046232	0.027786	0.019402	0.012857	0.013102	0.007151	0.007754	0.52076	20,381	93.229927	166.87793	119.08075	19.777779	39	84	13	34	0	0	24	12	25	0	0	0	5	0	0	0	0	0	0	3,394.5059	3,516.561	3,393.9753	4,888.1401	5,121.8164	1.645999	1.582308	1.646113	1.150195	1.101161	16	8	1	1.312286	26.458532	18.464983	18.397627	14.90756	13.711377	9.840198	26.208532	17.676308	17.146046	13.589122	12.224662	8.252567	0.708339	0.431129	0.281083	0.165721	0.106301	0.063481	4.473076	385.63025	28.951437	12.125219	10.093601	9.487636	0.593037	0.338184	0.195917	0.114439	85.388885	0	0	1	4	0	0	37	41	28	29	5	4	0.8	1.25	54	-25	0.756757	-1.785714	0.142857	620.41931	-3.499548	623.91882	55.76162	74.341698	86.535172	31.595757	2.646255	15.429726	0	17.775217	336.33383	6.252418	0	36.658752	33.795429	-1.239724	25.739992	82.397156	208.89613	191.9895	11.856507	0	11.741229	0	12.331894	1,175
O(C)c1c(cc(cc1C)[C@@]1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1)C	BACE_1176	null	5.823909	385.46161	3.2532	5	0	4	29	1	1	4	85.75	61.752998	114.3211	52.966999	1	0	0	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	4	0	0	0	9	0	2	7	0	1	0	1	0	0	0	0	0	2	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	16.4657	0	0	0	30.978701	0	3.6367	16.0089	0	0.0513	0	9.6059	0	0	0	0	0	13.7531	11.0925	0	0	0	0	8.2193	0	0	0	0	0	0	0	0	0	4.1164	0	0	0	3.4421	0	1.8183	2.287	0	0.0513	0	9.6059	0	0	0	0	0	6.8765	5.5463	0	0	0	0	8.2193	0	0	0	0	0	0	0	0	0	158	390	192	428	52	20.977865	1.901639	2.061378	0.218333	2,076	5.1133	26.741201	24	2.685784	0.202495	768.75354	119.08115	143.34073	61.5	8,985	14,478	24.879906	11	9,275	23,683	143.17241	94	1,426	113	21.15729	2.184392	2.178963	612	285	9.827586	1.362664	16.970606	9.381688	7.21772	5.20846	3.742343	2.152932	0.585193	0.293178	0.153568	0.078916	0.044028	0.021316	1,588.9333	135.86009	3.269679	1,080	0.879533	7	4.666667	2.826389	1.975556	1.5075	1.080136	0.580782	0.409951	0.221566	0.119682	0.21875	0.099291	0.054354	0.038736	0.029559	0.022503	0.013507	0.012423	0.009232	0.008549	0.498354	7,797	70.514816	119.08115	86.814987	14.75	55	42	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,596.5476	1,597.4268	1,596.7195	1,864.7548	1,931.4167	2.009597	2.008544	2.009401	1.75201	1.698315	13	7	0.857143	1.550863	20.595648	13.941526	12.812677	11.278618	9.313135	6.450108	20.595648	13.941526	12.812677	11.278618	9.313135	6.194365	0.710195	0.435673	0.27261	0.170888	0.109566	0.064525	3.808185	274.56403	22.203125	9.24038	7	7.074666	0.590107	0.365965	0.202033	0.112074	61.75	0	0	1	3	0	0	29	32	23	23	4	4	1	1	42	-19	0.793103	-1.652174	0.173913	466.48401	0	466.48401	55.608742	56.493267	78.293121	27.786337	33.911312	18.328981	0	0	196.06224	9.751966	12.853045	38.297173	0	0	25.739992	63.050888	140.40324	129.04805	51.149063	0	-3.80942	0	0	1,176
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(-n2ccnc2)ccc1	BACE_1179	null	5.79588	483.5733	2.365	3	3	9	35	0	2	4	83.760002	84.917999	128.02969	60.02	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	1	0	1	1	1	0	0	0	0	1	0	0	0	0	0	1	0	7	0	10	2	1	5	0	1	0	0	1	0	1	0	0	0	1	0	1	1	1	0	0	0	0	2	0	0	0	0	0	3.7758	0	21.961	0	34.884998	2.312	1.3053	8.5843	0	1.8041	0	0	5.5324	0	5.7143	0	0	0	5.9239	0	3.591	17.7621	16.301399	0	0	0	0	34.469002	0	0	0	0	0	3.7758	0	3.1373	0	3.4885	1.156	1.3053	1.7169	0	1.8041	0	0	5.5324	0	5.7143	0	0	0	5.9239	0	3.591	17.7621	16.301399	0	0	0	0	17.234501	0	0	0	0	0	182	483	211	449	53	25.136749	1.917808	2.050724	0.199455	3,873	6.509244	32.006508	24	2.905041	0.214794	1,506.793	147.39973	188.34482	77	16,610	27,963	35.808979	11	17,317	48,377	221.31429	156	2,286	137	46.709011	5.703939	2.345778	896	419	11.971429	1.689796	19.961119	12.17953	9.533094	6.950556	5.065111	3.086916	0.570318	0.320514	0.17987	0.10374	0.061025	0.033553	3,387.3333	241.96097	5.597481	1,080	0.961542	8.5	3.777778	2.340278	1.645556	1.506944	0.885624	0.641546	0.471175	0.316242	0.284971	0.223684	0.071279	0.044156	0.029919	0.02691	0.015537	0.011664	0.009239	0.007354	0.006951	0.439743	18,270	82.708282	147.39973	105.85454	19.5	38	56	0	84	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	3,291.2024	3,295.4553	3,289.3176	4,107.4673	4,344.1187	1.617176	1.615281	1.617755	1.311489	1.244971	15	8	0.875	1.386425	24.838287	16.842974	15.515944	12.085313	9.833055	7.009074	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92303	27.904806	13.100196	12.31552	10.444527	0.579376	0.326419	0.181718	0.100588	84.916664	0	0	1	3	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	608.93872	1.780932	607.15784	53.039043	84.42588	110.53472	21.84379	4.359809	15.658573	0	35.550434	283.52649	17.486727	24.717337	44.992203	0	0	21.609356	50.029293	232.21176	142.99553	34.064259	7.98017	8.188327	0	24.663788	1,179
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]Cc2c(C1)cccc2	BACE_1180	null	5.79588	514.62708	3.1029	3	3	10	37	0	5	4	86.25	90.834	136.87759	61.335999	1	0	1	0	1	1	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	2	0	8	0	7	5	2	5	0	0	0	0	1	0	1	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	9.4966	0	22.777201	0	23.9657	6.9795	3.3555	8.7112	0	0	0	0	5.022	0	6.1881	0	0	0	0	4.0595	0	18.1427	37.042	0	0	0	0	35.3461	0	0	0	0	0	4.7483	0	2.8471	0	3.4237	1.3959	1.6778	1.7422	0	0	0	0	5.022	0	6.1881	0	0	0	0	4.0595	0	18.1427	18.521	0	0	0	0	17.673	0	0	0	0	0	192	499	225	453	59	26.065462	1.865546	2.022778	0.19587	4,494	6.747748	33.490459	25	3.050256	0.209754	8,627.3105	159.33167	202.42854	81.5	19,112	30,494	41.58802	13	19,797	49,616	242.91891	159	3,105	220	60.398022	6.341968	2.373264	1,034	485	13.108109	1.744339	21.629261	13.40423	10.499443	7.874925	5.422439	3.559182	0.584575	0.335106	0.18749	0.107876	0.060926	0.036693	3,865.1143	261.73215	4.822279	1,050	1.005317	8	4.444445	3.319444	2.218889	1.510833	0.973107	0.849844	0.663651	0.460015	0.387411	0.2	0.079365	0.056262	0.039623	0.02747	0.016778	0.013932	0.010704	0.007931	0.007748	0.452064	21,762	88.017212	159.33167	111.43149	20.75	14	39	0	46	0	0	18	0	52	0	0	0	0	0	0	4	0	0	0	3,994.9048	4,000.1716	3,993.0317	5,046.0576	5,346.6426	1.580131	1.57814	1.580615	1.256702	1.188752	17	9	0.888889	1.410941	26.526369	17.761259	16.090855	13.445233	10.658302	7.210166	26.526369	17.761259	16.090855	13.445233	10.658302	6.907416	0.716929	0.444031	0.287337	0.184181	0.119756	0.075081	4.56773	357.21182	29.855125	13.981156	11.881129	11.281329	0.581885	0.341805	0.182245	0.098671	90.833336	0	0	1	3	0	0	37	40	21	23	4	2	0.5	2	44	-21	0.567568	-2	0.095238	666.91803	1.780932	665.13708	69.459	76.698479	94.724991	0	7.938765	11.360349	0	35.550434	371.18604	18.41943	42.655674	36.25539	0	0	53.524437	45.821278	261.22363	131.04729	29.158466	0	24.148668	0	24.663788	1,180
Clc1cc(ccc1O)C[NH+]1CCC2(N(S(=O)(=O)N(C2)C)c2cc(F)ccc2)CC1C	BACE_1181	null	5.79588	454.96579	1.3264	2	1	3	30	0	4	4	73.669998	75.112999	113.2258	52.382999	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	0	1	0	1	1	0	0	0	0	1	0	0	1	1	0	2	0	5	0	7	1	0	5	0	1	0	0	0	0	0	0	1	0	0	2	0	1	2	0	0	0	0	1	0	0	1	1	0	9.1371	0	14.0755	0	22.7764	2.2427	0	7.5959	0	1.1118	0	0	0	0	0	0	3	0	0	6.8861	0	13.2615	34.337101	0	0	0	0	17.403099	0	0	-2.9452	7.8335	0	4.5685	0	2.8151	0	3.2538	2.2427	0	1.5192	0	1.1118	0	0	0	0	0	0	3	0	0	3.4431	0	13.2615	17.1686	0	0	0	0	17.403099	0	0	-2.9452	7.8335	0	168	402.6286	204	321.49573	55	20.977865	1.818182	2.012268	0.218333	2,420	5.563219	27.871553	27	2.881194	0.217664	2,407.8645	123.84602	151.83842	65	10,448	16,634.615	28.822222	13	10,806	27,278.906	161.33333	113	1,450	130	48.131458	6.22195	5.544829	704	327	10.9	1.726667	17.275509	10.477027	9.148051	7.076326	5.372864	3.686011	0.57585	0.317486	0.179374	0.102555	0.059042	0.034449	1,779.7	147.33313	3.741043	1,080	0.952457	9.5	5.111111	4.173611	2.66	1.4725	1.161723	0.528664	0.395329	0.231883	0.226612	0.287879	0.100218	0.075884	0.052157	0.02945	0.025255	0.016521	0.015205	0.009275	0.009442	0.611843	10,175	73.217308	123.84602	99.896935	16.194445	11	47	7	18	24	0	26	13	26	25	0	0	5	10	0	0	13	0	0	1,927.7487	2,009.1287	1,926.6498	2,660.2605	2,760.7046	1.810232	1.737354	1.81088	1.320678	1.273243	14	7	1	1.461119	22.431435	15.198015	15.831326	13.541803	10.925267	8.15713	21.681435	14.120665	14.14795	11.781618	9.537684	6.695243	0.722714	0.427899	0.277411	0.170748	0.10481	0.06564	3.881777	285.7948	24.035328	9.269371	7.455689	7.426412	0.610856	0.362534	0.189681	0.110487	74.666664	0	0	1	3	0	0	30	33	22	23	4	3	0.75	1.333333	43	-20	0.733333	-1.818182	0.136364	500.91513	-3.499548	504.41467	46.74469	57.181698	70.701874	0	2.646255	17.346695	0	17.775217	288.51868	12.88668	0	17.775217	33.433266	-0.619862	44.06707	53.205711	166.49774	138.91949	11.856507	0	10.561397	0	12.331894	1,181
s1c(ccc1CC(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1	BACE_1182	null	5.790485	451.5928	4.1106	2	3	10	31	0	2	3	94.18	74.500999	114.3845	53.602001	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	1	0	0	0	4	0	4	0	5	2	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	2	0	1	0	0	0	19.256001	0	11.511	0	16.768801	2.3428	1.2924	9.208201	0	4.1388	0	0	5.3365	0	5.6164	0	0	0	0	0	0	17.1961	15.9727	0	0	0	0	33.942902	0	3.6399	0	0	0	4.814	0	2.8778	0	3.3538	1.1714	1.2924	1.8416	0	2.0694	0	0	5.3365	0	5.6164	0	0	0	0	0	0	17.1961	15.9727	0	0	0	0	16.971399	0	3.6399	0	0	0	164	399.44446	188	348.33334	42	20.572401	1.754717	1.94182	0.220474	2,998	6.447312	29.295664	23	2.906327	0.243657	9,855.417	119.85571	162.61375	68	12,477	19,663.334	32.035381	12	12,547	30,051.334	193.41936	138	1,718	125	44.163376	5.552307	2.334892	774	373	12.032258	1.841831	18.673975	10.794466	9.955547	5.585983	3.927107	2.6425	0.602386	0.327105	0.203174	0.101563	0.058614	0.032623	2,717.3333	147.5634	5.913378	90	0.981315	11	3.222222	2.854167	1.688333	1.240278	0.89229	0.781285	0.409218	0.264992	0.294164	0.333333	0.070048	0.067956	0.037519	0.028844	0.021763	0.017756	0.01106	0.009464	0.009489	0.597744	14,336	69.349075	119.85571	94.533936	17.444445	4	14	10	28	0	0	5	15	30	0	0	0	22	0	0	4	0	0	0	2,492.0596	2,603.554	2,490.2031	3,145.6121	3,245.3586	1.806989	1.731363	1.807906	1.443413	1.403511	15	8	0.875	1.511319	23.164743	14.863194	15.58085	10.498381	8.544568	6.681267	22.81119	14.454946	14.927924	9.218103	7.858148	5.39837	0.735845	0.438029	0.304652	0.177271	0.117286	0.072951	4.125256	267.30914	25.995275	12.192394	13.625362	10.224021	0.599987	0.305127	0.164099	0.093586	76	1	0	1	1	0	0	31	33	14	14	3	3	1	1	25	-11	0.451613	-1.571429	0.214286	575.48901	6.230293	569.25873	70.323097	46.738731	68.80648	4.449362	2.646255	11.360349	2.889888	35.550434	332.72446	18.41943	24.717337	35.550434	0	15.935058	30.917171	38.031532	259.65564	88.128052	23.302103	7.98017	8.188327	0	24.663788	1,182
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCC)cc1	BACE_1184	null	5.782516	431.95709	7.0787	2	1	8	31	0	0	4	53.07	63.946999	125.6113	61.201	1	0	1	0	1	0	0	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	1	0	1	0	4	0	13	0	0	8	0	0	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	1	0	4.7437	0	10.7607	0	46.6576	0	0	16.855101	0	0	0	9.1924	0	0	0	0	0	0	6.3337	0	3.8514	0	0	8.7207	0	0	0	0	0	0	0	8.1483	0	4.7437	0	2.6902	0	3.589	0	0	2.1069	0	0	0	9.1924	0	0	0	0	0	0	6.3337	0	3.8514	0	0	8.7207	0	0	0	0	0	0	0	8.1483	0	160	357.60495	187	399.11111	47	23.057306	2	2.103882	0.208255	2,807	6.036559	29.023924	21	2.949714	0.227007	95.136742	123.84274	160.33202	64.833336	12,036	17,728.666	35.144642	9	12,457	26,554.555	181.09677	119	1,925	183	18.101013	2.418823	1.153629	795	370	11.935484	1.94589	17.59197	10.54519	7.449988	5.195591	3.4495	2.054381	0.567483	0.310153	0.161956	0.085174	0.044799	0.023083	2,223.6001	178.40932	3.692446	1,080	0.930458	5	3.111111	1.847222	1.476667	1.073889	0.737914	0.427969	0.403888	0.252191	0.127336	0.147059	0.067633	0.039303	0.032101	0.022373	0.015373	0.008734	0.009851	0.008135	0.006064	0.350562	12,546	71.882095	123.84274	96.231247	15.166667	10	26	0	0	20	0	0	0	0	10	0	0	0	0	0	0	0	0	0	2,113.5645	2,128.5334	2,113.5347	2,753.1462	2,898.3811	1.852695	1.842139	1.852657	1.441351	1.370704	15	8	0.875	1.391268	22.131182	15.440873	13.515393	11.382735	9.248897	6.545016	21.631182	15.152199	13.144603	11.024322	8.939904	5.991701	0.69778	0.445653	0.285752	0.180727	0.116103	0.07133	4.219385	281.12976	24.576357	12.244296	10.950531	9.707103	0.56682	0.32784	0.18046	0.102474	63.944443	0	0	1	3	0	0	31	34	23	23	4	4	1	1	42	-19	0.741935	-1.652174	0.173913	514.42828	0	514.42828	32.218056	124.39301	29.513493	9.751966	3.611739	6.982158	13.584602	7.026261	287.34698	9.45105	12.853045	9.441768	0	0	93.142151	66.465668	84.873611	211.10298	27.097986	0	0	0	0	1,184
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cc(ccc1)C	BACE_1185	null	5.777284	372.4165	4.6605	4	0	2	28	0	1	5	66.07	59.252998	106.6827	51.368999	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	2	0	1	0	10	0	1	8	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	7.8302	0	1.6561	0	35.436401	0	1.1499	16.5828	0	0.1633	0	9.0009	0	0	0	0	0	6.3968	0	0	0	0	0	23.3071	0	0	0	0	0	0	0	0	0	3.9151	0	1.6561	0	3.5436	0	1.1499	2.0728	0	0.1633	0	9.0009	0	0	0	0	0	6.3968	0	0	0	0	0	7.769	0	0	0	0	0	0	0	0	0	160	398	197	438	52	21.671013	2.036364	2.168346	0.214813	1,848	4.888889	25.83979	27	2.659535	0.201458	70.270905	115.74149	136.11716	60	8,309	13,281	23.214285	11	8,867	22,177	132	91	1,148	96	22.241863	2.692304	1.998636	575	259	9.25	1.357143	15.729918	9.150297	7.14356	5.35875	3.836092	2.467211	0.561783	0.285947	0.148824	0.077663	0.039959	0.020059	1,236.4637	143.40988	2.62228	6,120	0.85784	7	4	2.222222	2.281111	1.305833	0.803311	0.573838	0.273376	0.192816	0.078461	0.21875	0.083333	0.042735	0.044728	0.026117	0.018682	0.016878	0.009763	0.009641	0.006538	0.470626	6,723	69.918861	115.74149	85.028587	14	2	26	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	0	1,420.7262	1,421.3469	1,420.9203	1,735.6682	1,804.2196	1.816477	1.815701	1.816231	1.499235	1.446464	12	6	1	1.397916	19.302753	13.586485	12.742298	11.270446	9.563948	7.663598	19.302753	13.586485	12.742298	11.270446	9.563948	7.337135	0.689384	0.424578	0.265465	0.16334	0.099624	0.062179	3.801929	274.76019	19.933594	7.921875	6.25	5.639694	0.592857	0.358245	0.205637	0.12752	59.25	0	0	1	4	0	0	28	32	24	28	5	1	0.2	5	55	-27	0.857143	-2.25	0.041667	413.25247	0	413.25247	42.404644	79.978546	20.071724	29.003626	21.558237	15.195564	0	0	205.04013	29.003626	12.853045	9.706819	0	0	45.546242	56.833328	50.858471	184.44162	14.250296	0	9.75903	0	0	1,185
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCCC1	BACE_1186	null	5.769551	459.54861	3.2709	3	3	9	33	0	3	4	75.169998	78.750999	117.9992	55.030998	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	1	0	7	0	7	3	1	5	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	0	2	0	0	0	0	0	3.7516	0	20.497101	0	25.404699	4.1667	1.2919	9.1425	0	1.9978	0	0	5.3758	0	5.6367	0	0	0	0	0	0	17.328699	16.058599	9.4325	0	0	0	34.088799	0	0	0	0	0	3.7516	0	2.9282	0	3.6292	1.3889	1.2919	1.8285	0	1.9978	0	0	5.3758	0	5.6367	0	0	0	0	0	0	17.328699	16.058599	9.4325	0	0	0	17.044399	0	0	0	0	0	174	455	203	408	49	23.750454	1.913044	2.053839	0.205194	3,503	6.63447	30.834799	24	3.059249	0.235074	1,613.6757	132.5722	176.21591	73	15,092	24,728	34.49403	11	15,777	41,674	212.30302	153	1,957	145	48.413658	5.604461	2.341308	895	418	12.666667	1.939394	19.027346	11.811095	9.432829	6.742064	4.89063	3.013213	0.576586	0.328086	0.184957	0.107017	0.061133	0.035037	3,079	232.70197	6.073105	648	0.984258	8.5	3.444444	2.541667	1.439444	1.312222	0.81161	0.597222	0.41373	0.261867	0.226714	0.236111	0.071759	0.051871	0.029988	0.02678	0.016909	0.013272	0.009851	0.008183	0.006668	0.464724	17,157	75.795921	132.5722	99.687874	18.5	4	30	0	28	0	0	26	0	58	0	0	0	0	0	0	4	0	0	0	3,012.3096	3,015.8113	3,010.5342	3,794.4883	4,007.762	1.499106	1.497528	1.499674	1.209019	1.14954	16	8	1	1.297317	23.424074	15.842975	14.808837	11.285645	9.46449	6.233992	23.424074	15.842975	14.808837	10.807092	9.46449	6.129825	0.70982	0.440083	0.290369	0.180118	0.118306	0.072974	4.395242	299.25427	25.959827	13.262341	11.914497	10.432971	0.584187	0.326932	0.178633	0.100887	80.25	1	0	0	3	0	0	33	36	21	21	4	4	1	1	38	-17	0.636364	-1.619048	0.190476	581.7934	6.230293	575.56305	56.122833	71.162086	78.810722	4.449362	7.938765	11.360349	0	35.550434	316.3988	28.423664	24.717337	35.550434	0	0	25.739992	48.544914	212.90701	141.77562	23.302103	7.98017	8.188327	0	24.663788	1,186
Clc1ccccc1-c1cc(ccc1)C[NH+]1CCC2(N(S(=O)(=O)NC2)c2cc(F)ccc2)CC1C	BACE_1188	null	5.769551	501.0358	2.9063	1	1	4	34	0	4	5	62.23	79.279999	131.77119	62.834999	1	0	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	1	0	0	0	0	1	0	0	1	1	0	1	0	5	0	12	1	0	6	0	1	0	0	0	0	1	0	1	0	0	1	0	0	2	0	0	0	0	1	0	0	1	1	0	5.1615	0	14.234	0	42.2117	2.2981	0	11.871	0	1.0892	0	0	0	0	5.1338	0	3	0	0	3.3629	0	0	33.373699	0	0	0	0	17.382999	0	0	-2.9973	8.1571	0	5.1615	0	2.8468	0	3.5176	2.2981	0	1.9785	0	1.0892	0	0	0	0	5.1338	0	3	0	0	3.3629	0	0	16.686899	0	0	0	0	17.382999	0	0	-2.9973	8.1571	0	190	428.6286	229	370.34189	60	25.136749	1.942857	2.094503	0.199455	3,596	6.409982	31.282131	30	3.058236	0.222602	751.37805	145.87067	181.40083	72	15,877	24,169.162	35.176472	13	16,995	39,075.539	211.52942	156	1,888	144	42.489273	6.011763	5.510553	941	428	12.588235	1.930796	19.267834	12.041542	10.00228	7.716326	5.904712	3.831466	0.566701	0.316883	0.175479	0.100212	0.056776	0.03303	2,673.0334	258.24005	4.864856	6,480	0.950648	9	4.888889	4.041667	2.406111	1.475833	1.022903	0.534722	0.43665	0.231566	0.24773	0.236842	0.08577	0.067361	0.040782	0.025892	0.020057	0.014853	0.012476	0.006616	0.008258	0.510649	17,393	83.962738	145.87067	112.34417	17.194445	11	20	7	18	30	0	2	2	12	26	0	0	5	12	0	0	15	0	0	2,882.9641	2,966.4373	2,881.7322	3,715.5618	3,844.9087	1.489971	1.45126	1.490345	1.16106	1.120356	16	8	1	1.21091	24.674074	17.382214	17.440237	14.441275	12.73137	9.108111	23.924074	16.272425	15.794654	13.006287	11.280128	7.565027	0.703649	0.428222	0.277099	0.168913	0.108463	0.068153	4.341104	338.12823	26.502041	10.943674	9.308338	8.530286	0.59897	0.35205	0.197743	0.111489	78.833336	0	0	1	4	0	0	34	38	28	29	5	4	0.8	1.25	54	-25	0.823529	-1.785714	0.142857	542.81866	-3.499548	546.31818	40.501003	100.08169	56.163185	0	6.558909	12.281507	0	17.775217	309.45715	-3.499548	0	17.775217	39.507309	-0.619862	86.967056	55.162037	125.18098	185.74811	21.89237	0	2.37307	0	12.331894	1,188
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1occn1)c1cc(F)ccc1	BACE_1190	null	5.769551	515.62012	1.4726	4	0	6	36	0	4	5	88.699997	84.334999	131.3819	61.462002	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	1	0	0	1	1	1	0	0	1	0	0	1	0	0	3	0	5	0	10	2	0	5	0	1	0	0	0	0	0	0	1	0	1	2	0	0	2	1	1	0	0	1	0	0	1	0	0	14.429	0	13.9517	0	34.039299	4.0335	0	8.9861	0	0.9343	0	0	0	0	0	0	4	0	5.7718	6.1861	0	0	35.042999	9.1285	7.3308	0	0	17.752199	0	0	-3.3511	0	0	4.8097	0	2.7903	0	3.4039	2.0167	0	1.7972	0	0.9343	0	0	0	0	0	0	4	0	5.7718	3.093	0	0	17.5215	9.1285	7.3308	0	0	17.752199	0	0	-3.3511	0	0	200	511.02368	241	440.38461	62	26.235361	1.911504	2.072509	0.195234	3,981	6.319048	32.457848	31	2.916163	0.204913	1,680.7135	160.6423	193.48994	78.166664	17,303	27,665.461	41.175926	14	18,224	46,031.848	221.16667	151	2,526	186	51.580399	6.901124	5.960614	948	435	12.083333	1.861111	21.023443	12.773657	10.674748	7.745404	5.984493	4.136882	0.583984	0.319341	0.177912	0.095622	0.054404	0.029977	2,982.2	272.91599	4.106494	5,400	0.958024	10	4.666667	4.638889	3.158889	1.917222	1.217279	0.672796	0.600419	0.276574	0.251507	0.25	0.077778	0.074821	0.046454	0.027786	0.01902	0.013456	0.013646	0.007092	0.00786	0.530052	18,656	90.506241	160.6423	116.53487	19.527779	24	79	10	26	0	0	44	15	33	0	0	0	5	0	0	0	0	0	0	3,161.3677	3,273.5166	3,160.844	4,592.3252	4,815.8848	1.633631	1.571945	1.633749	1.134437	1.085104	15	8	0.875	1.306883	25.751425	17.964983	18.044073	14.65756	12.957251	10.146383	25.501425	17.176308	16.792492	13.339122	11.470535	8.067172	0.708373	0.429408	0.279875	0.164681	0.104278	0.063025	4.404643	372.39624	27.987305	11.507958	10.174085	8.946576	0.595621	0.340634	0.19738	0.114808	83.888885	0	0	2	3	0	0	36	40	27	28	5	4	0.8	1.25	52	-24	0.75	-1.777778	0.148148	601.16437	-3.499548	604.66394	55.76162	65.761696	77.093407	40.741035	12.398154	15.429726	0	17.775217	316.20352	15.013956	0	27.216984	33.795429	-0.619862	25.120131	73.817162	187.05234	181.38708	33.924297	0	2.37307	9.751899	12.331894	1,190
O1c2c(cc(cc2)-c2ccccc2OC)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_1191	null	5.769551	365.4256	2.7312	4	0	2	27	0	1	4	77.150002	60.668999	102.3373	46.584999	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	4	0	1	0	7	0	2	5	0	2	0	1	0	0	0	0	0	1	0	1	0	0	1	2	0	0	0	0	0	0	0	0	0	16.476801	0	2.1963	0	24.8647	0	2.5488	10.2956	0	0.9567	0	9.4968	0	0	0	0	0	6.7307	0	2.9974	0	0	16.715401	16.891399	0	0	0	0	0	0	0	0	0	4.1192	0	2.1963	0	3.5521	0	1.2744	2.0591	0	0.4784	0	9.4968	0	0	0	0	0	6.7307	0	2.9974	0	0	16.715401	8.4457	0	0	0	0	0	0	0	0	0	154	382	190	411	52	19.186106	1.840909	2.035205	0.2283	1,640	4.672365	24.870075	26	2.405779	0.198574	1,128.3226	110.15794	129.08702	58.5	7,131	11,498	19.945129	12	7,307	18,655	121.48148	84	1,012	86	28.889629	6.165074	2.311565	477	222	8.222222	1.193416	15.945081	8.877552	7.644199	5.218417	3.928352	2.508212	0.590559	0.295918	0.162643	0.079067	0.043169	0.022597	1,168.6952	106.95313	2.754908	1,050	0.887755	8	4.666667	3.798611	2.405	1.580556	0.880907	0.520869	0.467396	0.249383	0.049383	0.266667	0.099291	0.07305	0.047157	0.032928	0.023808	0.017362	0.016693	0.012469	0.006173	0.589425	5,678	66.834343	110.15794	80.375824	14.25	6	48	0	0	0	0	20	0	0	0	0	0	0	0	0	0	0	0	0	1,292.0358	1,292.8416	1,292.2563	1,646.7656	1,726.4973	2.037265	2.036107	2.036947	1.638102	1.570372	10	5	1	1.606465	19.396976	12.771623	12.663822	10.787722	9.208594	6.923307	19.396976	12.771623	12.663822	10.787722	9.208594	6.723322	0.718407	0.425721	0.269443	0.16345	0.101193	0.063428	3.555022	257.68213	20.280001	7.35627	5.538462	5.525376	0.606702	0.370342	0.209333	0.122015	60.666668	0	0	1	3	0	0	27	30	20	22	4	2	0.5	2	42	-20	0.740741	-2	0.1	442.74335	0	442.74335	63.372482	49.363106	45.990231	19.503931	16.265728	10.130377	0	0	238.11749	19.503931	30.791382	9.706819	0.447259	0	34.319988	48.307766	154.59517	113.46235	20.071724	3.556777	7.98017	0	0	1,191
Clc1cc(cc(Cl)c1NC(=O)C(C)C)CNC(=[NH2+])NC(=O)Cn1c2c(cccc2)cc1	BACE_1192	null	5.764472	461.36429	2.476	2	2	8	31	0	0	3	100.75	71.057999	117.6313	56.056999	1	0	1	0	1	1	1	1	1	0	0	0	0	0	1	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	1	0	2	0	2	0	8	1	3	4	2	0	0	0	0	0	3	0	0	0	0	0	1	0	2	0	0	0	0	0	0	0	0	2	0	8.3831	0	3.8555	0	27.429399	1.3076	4.8885	6.3587	4.3775	0	0	0	0	0	15.5787	0	0	0	0	0	3.4646	0	31.276699	0	0	0	0	0	0	0	0	15.9823	0	4.1915	0	1.9277	0	3.4287	1.3076	1.6295	1.5897	2.1887	0	0	0	0	0	5.1929	0	0	0	0	0	3.4646	0	15.6384	0	0	0	0	0	0	0	0	7.9911	0	158	390.20987	182	401.22223	46	21.095648	1.805825	1.974874	0.217723	3,277	7.047312	29.873661	20	3.243888	0.272207	15,056.711	117.54419	165.4142	67.166664	13,827	21,676.445	34.266388	11	14,160	34,338.418	211.41936	158	1,656	129	34.49247	5.331192	1.922071	920	437	14.096774	2.170656	17.207355	9.731016	7.396277	4.625697	2.829972	1.695644	0.555076	0.294879	0.160789	0.081153	0.042238	0.022914	2,830.1724	153.69107	6.915825	174	0.884638	7.5	3.777778	2.416667	1.781667	1.069722	0.692245	0.467049	0.278164	0.2025	0.172129	0.227273	0.082126	0.052536	0.042421	0.027429	0.019229	0.015066	0.010699	0.007788	0.006885	0.484566	17,660	68.659859	117.54419	98.080315	16.583334	52	66	0	0	64	0	12	0	0	28	0	0	0	0	0	0	0	0	4	2,590.9146	2,621.2473	2,590.6902	3,572.6902	3,821.6091	1.709894	1.693352	1.709936	1.239057	1.156981	18	9	1	1.359695	23.543242	15.317442	14.459356	11.377106	9.009404	6.333169	22.543242	14.740091	13.717774	10.713251	8.163343	5.523126	0.727201	0.446669	0.298213	0.187952	0.121841	0.080045	4.238681	259.66382	26.515368	12.567368	11.741118	10.749302	0.586866	0.333579	0.16986	0.093715	75.055557	0	0	1	2	0	0	31	33	15	17	3	1	0.333333	3	33	-16	0.483871	-2.133333	0.066667	526.14868	10.525093	515.6236	61.618778	60.059982	117.37054	10.921895	4.301667	8.518303	4.298225	0	259.05933	-0.300915	35.876671	23.825397	6.521303	0	100.1656	38.922573	118.3214	122.70677	30.107586	0	15.96034	0	34.041992	1,192
O=C(NC(C)C)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1	BACE_1194	null	5.74958	410.5108	5.0364	2	2	6	31	0	0	4	72.940002	66.668999	123.1136	60.030998	1	0	1	0	1	1	1	1	0	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	2	0	1	0	14	1	1	7	0	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	8.9322	0	2.1414	0	50.6628	1.7124	1.1713	15.3256	0	0	0	9.2009	0	0	5.3614	0	0	0	6.3498	0	3.9155	0	15.8379	0	0	0	0	0	0	0	0	0	0	4.4661	0	2.1414	0	3.6188	1.7124	1.1713	2.1894	0	0	0	9.2009	0	0	5.3614	0	0	0	6.3498	0	3.9155	0	15.8379	0	0	0	0	0	0	0	0	0	0	162	380	189	417	47	22.769625	1.957895	2.084448	0.209567	2,797	6.015054	28.970087	22	2.881976	0.225627	378.27371	124.16787	160.30901	65	12,010	18,710	33.879292	10	12,441	29,806	180.45161	121	1,843	144	19.729237	5.295626	1.730678	743	347	11.193548	1.800208	17.747387	10.387135	7.815287	5.061257	3.487969	2.044541	0.572496	0.305504	0.166283	0.082971	0.045298	0.0235	2,200.6001	176.56392	3.824668	1,080	0.916512	6	3.333333	2.034722	1.450556	1.1675	0.635873	0.399306	0.381472	0.31625	0.180394	0.176471	0.070922	0.043292	0.030863	0.02484	0.013529	0.008681	0.009537	0.010202	0.007216	0.388336	12,406	72.165504	124.16787	92.268219	15.5	39	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,132.1072	2,134.1479	2,132.4185	2,602.9402	2,731.7178	1.8274	1.825679	1.827139	1.504597	1.435579	14	7	1	1.388322	21.794317	15.00804	13.622202	10.908969	9.065031	6.008997	21.794317	15.00804	13.622202	10.908969	9.065031	5.706247	0.703043	0.441413	0.289834	0.178836	0.117728	0.069588	4.18297	282.02542	24.134949	11.421457	10.647352	8.892139	0.577611	0.325451	0.180194	0.099499	66.666664	0	0	1	3	0	0	31	34	23	23	4	4	1	1	42	-19	0.741935	-1.652174	0.173913	508.19128	0	508.19128	34.171791	132.97301	65.179153	0	5.969287	0	13.584602	7.026261	249.28717	-0.300915	37.570381	9.441768	0	0	68.639977	76.004089	88.261101	183.74956	37.133846	0	7.691464	0	0	1,194
S(=O)(=O)(N(C)c1nc(N(CC2CC2C)C)cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(OC)cc1)COc1cc(F)cc(F)c1)C	BACE_1196	null	5.744728	720.82349	4.2799	8	2	19	50	0	6	4	148.14	128.08501	185.1918	81.528999	1	0	1	0	1	1	1	1	0	0	0	0	0	0	1	0	0	0	1	1	0	1	1	1	0	0	0	1	0	0	1	0	0	6	0	6	0	9	5	1	8	0	0	0	0	0	0	1	0	0	0	1	2	0	1	3	4	0	0	0	2	0	0	1	0	0	24.383699	0	14.1023	0	28.8225	7.3954	0.9787	11.4741	0	0	0	0	0	0	5.7992	0	0	0	7.0907	7.2533	0	18.037901	52.082401	35.677502	0	0	0	34.537201	0	0	-2.9048	0	0	4.064	0	2.3504	0	3.2025	1.4791	0.9787	1.4343	0	0	0	0	0	0	5.7992	0	0	0	7.0907	3.6266	0	18.037901	17.3608	8.9194	0	0	0	17.2686	0	0	-2.9048	0	0	256	766.02368	294	612.76923	75	33.520184	1.780415	1.955026	0.172722	10,705	8.738775	42.994568	31	3.439596	0.200425	11,640,986	236.2281	301.84473	111.66666	44,622	75,374	75.472	18	45,832	129,785.7	428.20001	281	7,360	396	90.516655	6.827147	5.449773	1,774	847	16.940001	2.3496	29.435173	16.824629	13.413457	8.905422	5.607868	3.631193	0.588703	0.317446	0.178846	0.100061	0.05241	0.031036	9,731.5	492.52805	6.424822	648	0.952338	14	6.333334	3.25	3.133889	2.180833	1.366531	1.199653	1.057209	0.818449	0.573209	0.264151	0.087963	0.043333	0.04235	0.028323	0.016665	0.013789	0.012014	0.009196	0.006744	0.517784	65,633	119.64944	236.2281	160.99547	29.777779	23	246	15	86	0	0	251	67	174	0	0	0	26	0	0	4	0	0	0	8,769.9004	8,915.6982	8,768.6602	12,736.979	13,507.213	1.702251	1.677271	1.702326	1.186341	1.119547	22	11	1	1.403496	36.836845	24.552794	23.785837	17.803417	13.42802	9.422203	36.586845	23.658457	22.375153	16.563721	13.006426	8.926559	0.731737	0.446386	0.298335	0.192601	0.121555	0.077622	5.517175	519.7713	43.114819	22.063803	19.518715	19.025537	0.589976	0.333843	0.16288	0.089403	127.63889	1	0	0	3	0	0	50	53	21	21	4	4	1	1	38	-17	0.42	-1.619048	0.190476	888.53271	0	888.53271	110.66817	94.088631	107.09966	19.503931	5.708761	21.490725	0	49.602955	480.36987	56.150898	18.643293	51.771202	33.795429	-0.619862	27.465719	50.919338	295.86212	302.98587	35.67889	0	15.87979	0	0	1,196
S1(=O)(=O)CC(Cc2ccc(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1	BACE_1197	null	5.744728	404.54291	1.9979	3	3	6	28	0	4	3	99.589996	66.917	109.1984	51.048	1	0	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	1	0	0	2	0	4	0	8	4	0	4	0	0	0	0	1	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	1	0	0	9.7264	0	9.2761	0	30.6572	6.5526	0	10.1491	0	0	0	0	5	0	0	0	0	0	0	0	0	30.567301	34.510601	0	0	0	0	0	0	0	-2.2469	0	0	4.8632	0	2.319	0	3.8321	1.6381	0	2.5373	0	0	0	0	5	0	0	0	0	0	0	0	0	15.2837	17.255301	0	0	0	0	0	0	0	-2.2469	0	0	146	321.02368	167	254.46153	42	19.186106	1.816216	1.984205	0.2283	2,211	5.849206	26.824383	20	2.924174	0.245441	1,090.2899	105.38411	141.15958	59.166668	9,339	14,099.615	26.918367	10	9,488	21,495.691	157.92857	111	1,314	118	40.125874	5.556023	4.92494	672	320	11.428572	1.928572	16.75201	10.485366	8.989912	6.21367	4.663291	2.913131	0.598286	0.349512	0.209068	0.121837	0.072864	0.04348	1,813.8334	108.69659	4.793674	216	1.048537	8	3.333333	2.1875	2.04	0.986111	0.753469	0.482639	0.460569	0.2625	0.074278	0.266667	0.077519	0.052083	0.055135	0.026652	0.02093	0.013407	0.014857	0.009722	0.003714	0.536972	9,713	62.818237	105.38411	90.536263	15.027778	0	20	3	0	0	0	38	14	0	0	0	0	0	0	0	0	0	0	0	1,841.5402	1,896.4531	1,841.6893	2,202.8474	2,238.3945	1.821679	1.763215	1.82154	1.525125	1.502044	15	8	0.875	1.527622	20.56119	14.085537	14.213647	10.41486	8.595536	6.35365	20.31119	13.231984	12.927416	9.600085	7.565507	5.428106	0.7254	0.441066	0.300638	0.188237	0.118211	0.081017	3.886521	234.86064	23.169174	10.205773	9.914118	8.444977	0.594558	0.324001	0.161602	0.097289	66.472221	0	0	0	3	0	0	28	30	18	18	3	3	1	1	33	-15	0.642857	-1.666667	0.166667	508.11188	1.780932	506.33093	37.188885	83.365723	91.222099	0	7.938765	5.065188	0	0	283.33121	34.805656	0	33.795429	0	0	63.511436	33.504787	132.72856	157.97882	10.746737	0	16.376654	0	24.663788	1,197
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nn(cc1)C(C)(C)C	BACE_1199	null	5.735182	463.58371	2.4167	3	3	9	33	0	2	3	83.760002	80.500999	123.8272	54.436001	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	1	0	1	1	1	0	0	0	0	1	0	0	0	0	0	4	0	7	0	5	2	1	4	0	2	0	0	1	0	1	0	0	0	1	0	1	1	1	0	0	0	0	2	0	0	0	0	0	18.8794	0	22.236601	0	16.930599	2.3916	1.3384	5.9573	0	3.481	0	0	5.5662	0	5.7565	0	0	0	8.0916	0	4.307	17.8302	16.3624	0	0	0	0	34.581299	0	0	0	0	0	4.7198	0	3.1767	0	3.3861	1.1958	1.3384	1.4893	0	1.7405	0	0	5.5662	0	5.7565	0	0	0	8.0916	0	4.307	17.8302	16.3624	0	0	0	0	17.290701	0	0	0	0	0	172	441	198	407	50	21.958694	1.767857	1.945298	0.213401	3,307	6.263258	30.432142	23	2.80832	0.219186	12,418.614	134.94847	174.3188	73	13,734	22,386	31.64922	12	13,810	35,771	200.42424	142	1,928	117	47.602455	5.651935	2.34424	774	373	11.30303	1.58494	20.074368	11.795848	10.32918	6.513437	4.614947	2.845284	0.608314	0.337024	0.202533	0.106778	0.063218	0.033872	2,945.2	150.5239	5.410927	180	1.011073	10.5	4.222222	2.493056	2.025556	1.573333	0.980408	0.790816	0.559099	0.323125	0.323547	0.3	0.082789	0.049861	0.039717	0.032778	0.018498	0.015816	0.012424	0.008285	0.008745	0.560169	15,047	76.635979	134.94847	97.573524	19	27	46	0	74	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	2,846.6394	2,850.8916	2,844.9026	3,700.2427	3,957.0029	1.8872	1.884605	1.887927	1.469404	1.379961	14	7	1	1.635706	24.225405	15.481819	15.420723	10.961418	8.622541	6.225144	24.225405	15.481819	15.420723	10.961418	8.622541	5.839061	0.734103	0.442338	0.302367	0.179695	0.118117	0.073912	4.151013	299.55093	27.469584	11.74456	11.441583	9.776308	0.595262	0.32031	0.165941	0.093835	80.5	0	0	1	2	0	0	33	35	17	17	3	3	1	1	31	-14	0.515152	-1.647059	0.176471	632.33704	1.780932	630.55609	83.956215	40.170742	92.886002	10.921895	2.646255	11.360349	4.988153	35.550434	349.85699	18.41943	26.504679	35.550434	11.530024	0	4.449362	72.36647	312.96237	81.431755	28.290257	7.98017	8.188327	0	24.663788	1,199
Clc1cc2CC(N=C(NC(Cc3cscc3-c3ccncc3)C(=O)[O-])c2cc1)(C)C	BACE_1200	null	5.732828	438.94971	3.2983	2	0	6	30	0	1	4	105.65	71.362999	116.6448	54.861	1	0	1	0	1	1	1	1	0	1	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	1	0	2	0	2	0	9	1	2	6	0	1	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	1	0	8.9779	0	4.1307	0	29.198	0.1296	1.1153	12.4218	0	1.0221	0	0	0	0	5.2857	0	0	7.1816	5.5156	0	0	0	0	0	0	14.6122	19.7934	0	0	2.4914	0	7.7768	0	4.489	0	2.0654	0	3.2442	0.1296	0.5576	2.0703	0	1.0221	0	0	0	0	5.2857	0	0	7.1816	5.5156	0	0	0	0	0	0	14.6122	19.7934	0	0	2.4914	0	7.7768	0	162	383.04938	190	390.11111	47	21.671013	1.904762	2.059302	0.214813	2,447	5.625288	27.928867	24	2.817856	0.216818	801.29645	121.02904	152.32663	63.833332	10,644	16,333.889	24.191111	11	11,140	25,759.371	163.13333	114	1,474	117	31.290165	5.018361	2.830119	702	324	10.8	1.506667	16.684853	9.637906	8.01776	5.112913	3.626578	2.250215	0.556162	0.292058	0.167037	0.083818	0.045906	0.024196	2,020.5571	167.27257	4.672803	1,050	0.876173	7.5	3.555556	2.4375	1.925	1.382222	1.014694	0.539931	0.425036	0.286574	0.149166	0.227273	0.074074	0.051862	0.040957	0.028796	0.021139	0.013169	0.011807	0.008684	0.006485	0.477761	10,119	71.065453	121.02904	96.547081	15.111111	20	34	18	0	26	0	2	12	0	18	0	0	0	11	0	0	0	0	0	1,983.3246	2,009.0526	1,983.1666	2,410.1033	2,505.0166	1.736159	1.717268	1.736185	1.429089	1.373529	14	7	1	1.4194	22.156307	15.109976	14.77683	11.483847	9.486346	7.542841	21.302753	14.321301	13.90313	10.665471	8.777803	6.214159	0.710092	0.433979	0.289649	0.174844	0.111111	0.070615	4.003203	276.12952	24.092251	10.47963	10.192085	8.41593	0.592302	0.330845	0.182478	0.110567	69.361115	0	0	1	3	0	0	30	33	21	23	4	2	0.5	2	44	-21	0.7	-2	0.095238	469.25491	25.13673	444.11819	54.396797	44.427635	93.458046	36.601162	21.269531	1.91697	0	0	217.18478	43.075066	25.927588	0	15.935058	0	35.487076	87.222626	135.69273	108.82753	17.087252	0	0	0	0	1,200
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCC1CC1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_1201	null	5.730487	703.79303	4.5469	7	3	18	49	0	5	4	151.88	127.585	176.2652	80.396004	1	0	1	0	1	1	1	1	0	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	1	0	0	4	0	5	0	11	5	2	7	0	0	0	0	0	0	2	0	0	0	0	1	0	1	4	3	0	0	0	2	0	0	1	0	0	15.5327	0	12.3626	0	35.018002	6.6067	1.6887	8.5031	0	0	0	0	0	0	11.1479	0	0	0	0	2.9017	0	17.861	69.400101	27.892	0	0	0	34.303001	0	0	-2.9831	0	0	3.8832	0	2.4725	0	3.1835	1.3213	0.8444	1.2147	0	0	0	0	0	0	5.5739	0	0	0	0	2.9017	0	17.861	17.35	9.2973	0	0	0	17.151501	0	0	-2.9831	0	0	250	748.02368	286	592.76923	74	33.114716	1.798165	1.965626	0.173776	9,807	8.339286	42.112808	30	3.307391	0.193981	2,477,951.8	232.12971	292.54623	109.16666	41,041	69,620.922	70.291542	17	42,297	120,822.16	400.28571	270	6,384	295	96.380646	6.787044	5.530037	1,593	760	15.510204	2.11162	28.195446	16.539249	12.979675	8.712371	5.442239	3.213102	0.575417	0.318062	0.177804	0.100142	0.052329	0.02921	8,944.333	461.65753	5.917253	648	0.954187	13	5.833334	3.534722	2.942778	2.218611	1.377234	1.25	0.990426	0.802508	0.652586	0.25	0.083333	0.047767	0.039767	0.028444	0.016396	0.014205	0.011128	0.008723	0.007251	0.499762	56,943	117.82076	232.12971	157.20688	29.027779	16	153	13	64	0	0	221	55	166	0	0	0	26	0	0	4	0	0	0	8,039.7144	8,181.7266	8,038.1587	11,359.875	12,001.311	1.75447	1.726269	1.754618	1.256709	1.19095	20	10	1	1.443329	35.966602	24.120941	23.336521	17.485479	13.244088	8.841933	35.716602	23.226604	21.925837	16.109701	12.822493	8.46708	0.72891	0.446665	0.300354	0.191782	0.123293	0.07768	5.424158	510.34628	42.128475	21.927679	18.812769	18.852648	0.588411	0.330403	0.163103	0.087592	128.63889	1	0	0	3	0	0	49	52	21	21	4	4	1	1	38	-17	0.428571	-1.619048	0.190476	846.93115	4.449362	842.48181	87.986435	111.24863	133.32355	14.201327	7.361351	21.1099	0	35.550434	436.14954	46.398933	35.876671	49.108437	33.175568	0	42.899986	46.183697	240.23923	297.81516	31.662231	0	23.571255	0	0	1,201
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(N2C3CC(CC3)C2)ccc1	BACE_1202	null	5.721246	470.57458	3.5369	2	3	9	34	0	4	5	69.18	78.584	123.6005	56.806	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	1	0	7	0	7	4	1	5	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	0	0	0	0	2	0	0	0	0	0	3.7704	0	21.682699	0	25.797701	7.5105	1.3102	9.3373	0	2.0399	0	0	5.4271	0	5.6675	0	0	0	0	4.9317	0	17.4119	16.121099	0	0	0	0	34.2001	0	0	0	0	0	3.7704	0	3.0975	0	3.6854	1.8776	1.3102	1.8675	0	2.0399	0	0	5.4271	0	5.6675	0	0	0	0	4.9317	0	17.4119	16.121099	0	0	0	0	17.1	0	0	0	0	0	188	453	224	427	49	25.254532	1.952153	2.101771	0.19899	3,774	6.727273	31.575062	29	3.054539	0.231564	1,727.4834	140.16927	183.10321	74.5	16,739	26,269	35.588234	13	17,995	43,599	222	161	2,074	139	45.634689	5.636731	2.332717	954	433	12.735294	1.942907	19.643661	12.42907	10.487742	7.890981	5.304024	3.981518	0.577755	0.327081	0.187281	0.109597	0.060273	0.036866	3,287.1428	317.56876	6.203857	2,268	0.981242	9.5	3.666667	2.666667	1.609444	1.308889	0.849841	0.659722	0.420288	0.261867	0.263243	0.25	0.069182	0.054422	0.032189	0.025664	0.016997	0.013744	0.009774	0.007935	0.007312	0.479908	18,763	80.228615	140.16927	102.11504	18.25	18	33	0	54	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	3,239.363	3,243.7324	3,237.5698	4,085.7795	4,330.4409	1.32703	1.325395	1.327485	1.063958	1.007483	16	8	1	1.144774	23.871668	16.309301	15.749461	12.367434	9.834609	7.461763	23.871668	16.309301	15.749461	11.88888	9.834609	6.668764	0.702108	0.429192	0.28124	0.172303	0.111757	0.069466	4.518721	323.45117	25.528509	11.952041	13.137324	8.974052	0.595191	0.336792	0.186077	0.107158	80.083336	1	0	2	2	0	0	34	38	22	23	5	4	0.8	1.25	42	-19	0.647059	-1.727273	0.181818	583.61584	6.230293	577.38556	54.249062	71.162086	68.80648	4.449362	5.997468	16.044712	0	35.550434	327.35626	18.41943	25.422295	35.550434	0	0	17.159994	53.071655	261.65024	108.20742	23.302103	7.98017	8.188327	0	24.663788	1,202
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)CCCOC)C	BACE_1203	null	5.721246	688.87439	2.619	7	4	13	48	0	5	3	171.75	118.251	184.7558	79.463997	1	0	1	0	1	1	1	1	0	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	1	0	0	7	0	7	0	7	6	3	5	0	0	0	0	0	0	3	0	0	0	0	1	0	1	5	2	0	0	0	0	0	0	1	0	0	31.631901	0	18.258801	0	27.135799	9.7906	4.1972	10.9547	0	0	0	0	0	0	18.509899	0	0	0	0	3.0688	0	18.8009	90.929497	19.1616	0	0	0	0	0	0	-2.8946	0	0	4.5188	0	2.6084	0	3.8765	1.6318	1.3991	2.1909	0	0	0	0	0	0	6.17	0	0	0	0	3.0688	0	18.8009	18.1859	9.5808	0	0	0	0	0	0	-2.8946	0	0	240	630.02368	274	506.76923	78	31.035275	1.72973	1.908979	0.179503	8,509	7.54344	40.662895	27	3.287115	0.179211	13,492,437	235.53644	280.85211	104.66666	34,369	54,235	59.923611	17	34,046	84,262.695	354.54166	258	4,634	270	84.074608	6.820829	5.480372	1,441	709	14.770833	2.113715	29.414574	17.098885	14.029891	8.913124	5.667182	3.65282	0.612804	0.341978	0.200427	0.106109	0.056111	0.031221	6,709.5366	237.90363	4.360975	492	1.025933	12.5	6.222222	3.3125	3.155556	2.604167	1.712653	1.328125	1.190232	0.87564	0.652384	0.25	0.088889	0.042468	0.037566	0.027127	0.016628	0.012074	0.012023	0.009839	0.007956	0.496612	45,119	119.29494	235.53644	151.92108	27.777779	45	226	25	0	0	0	245	55	0	0	0	0	0	0	0	0	0	0	0	7,223.2305	7,358.5913	7,224.4331	9,478.1836	9,856.3574	2.233123	2.196367	2.232749	1.710001	1.641795	20	10	1	1.894163	35.845284	23.492819	22.787598	16.740084	12.383869	9.349898	35.595284	22.598482	21.376913	15.939219	11.962275	9.058378	0.741568	0.45197	0.305384	0.189753	0.118438	0.077422	4.965438	513.75525	42.908783	20.664328	15.965333	18.472525	0.585665	0.322899	0.157061	0.090333	117.80556	0	0	0	2	0	1	48	50	21	23	3	1	0.333333	3	45	-22	0.4375	-2.095238	0.047619	917.7171	0	917.7171	132.22835	76.928642	169.27792	0	10.007607	4.684363	0	0	524.59021	36.646969	60.594009	13.558003	33.175568	0	75.542885	41.566589	364.10321	230.64067	30.337746	0	31.551424	0	0	1,203
Fc1ncccc1-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1	BACE_1204	null	5.719422	325.38	3.761	3	0	1	24	0	1	4	60.5	54.501999	90.991997	41.332001	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	2	0	3	0	6	0	1	5	0	2	0	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	9.9374	0	7.6869	0	20.0959	0	1.3755	9.109901	0	2.6026	0	9.1535	0	0	0	0	0	6.8064	5.0419	0	0	0	0	7.904	0	0	0	16.669201	0	0	0	0	0	4.9687	0	2.5623	0	3.3493	0	1.3755	1.822	0	1.3013	0	9.1535	0	0	0	0	0	6.8064	5.0419	0	0	0	0	7.904	0	0	0	16.669201	0	0	0	0	0	138	340	167	350	42	17.682028	1.92	2.089137	0.237812	1,216	4.405797	22.595196	24	2.427694	0.211918	126.24183	92.003571	110.39234	52	5,413	8,861	17.111111	10	5,634	14,667	101.33334	71	728	70	25.706955	6.077916	2.131179	422	193	8.041667	1.131944	13.843412	8.110619	7.501766	4.904358	3.965941	2.505705	0.576809	0.300393	0.178613	0.087578	0.050845	0.026943	838.69525	85.802757	2.578239	1,050	0.90118	7.5	3.555556	2.881944	1.96	1.198333	0.688163	0.330747	0.335373	0.09	0.037037	0.277778	0.084656	0.068618	0.046667	0.032387	0.024577	0.013781	0.017651	0.0075	0.012346	0.573615	4,029	57.706131	92.003571	71.210236	12.5	18	12	0	18	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	977.29761	978.11133	976.57208	1,121.6519	1,164.3936	1.931574	1.930267	1.9326	1.720358	1.66917	10	5	1	1.5502	16.949383	11.385377	11.620758	9.139263	8.081409	6.06225	16.949383	11.385377	11.620758	9.139263	8.081409	5.735787	0.706224	0.421681	0.276685	0.163201	0.103608	0.065179	3.426174	216.09166	17.35976	6.278477	5.731123	4.541369	0.607027	0.347705	0.200967	0.11805	54.5	0	0	1	3	0	0	24	27	20	22	4	2	0.5	2	42	-20	0.833333	-2	0.1	379.73358	0	379.73358	48.915455	30.100235	40.27565	20.673861	18.911983	17.775217	0	8.022072	195.05911	9.751966	12.853045	19.148586	17.775217	0	37.771442	34.339153	122.45264	93.325096	14.535334	0	17.781103	0	0	1,204
Clc1cc(-c2cc(ccc2)C2(N=C(OC2)N)c2ccc(OC)cc2)c(F)cc1	BACE_1205	null	5.709965	396.84189	5.314	3	0	4	28	0	1	4	56.84	66.196999	106.4799	51.549999	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	0	1	0	1	0	1	0	11	0	1	7	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	2	0	0	0	1	0	0	0	1	0	3.5685	0	1.6346	0	35.3321	0	1.1145	10.9224	0	0.1758	0	8.9432	0	0	0	0	0	6.3684	0	0	0	0	0	15.1327	0	0	0	17.000299	0	0	0	7.3476	0	3.5685	0	1.6346	0	3.212	0	1.1145	1.5603	0	0.1758	0	8.9432	0	0	0	0	0	6.3684	0	0	0	0	0	7.5663	0	0	0	17.000299	0	0	0	7.3476	0	152	403.60495	183	410.11111	48	20.572401	1.942197	2.084916	0.220474	1,955	5.171958	26.134277	23	2.727397	0.213771	166.82925	111.70093	137.70482	60.833332	8,499	14,185.777	23.474489	10	8,812	24,185.777	139.64285	96	1,222	116	31.145931	6.383325	2.06804	599	278	9.928572	1.505102	15.154949	8.703346	6.532465	4.877116	3.293821	1.963297	0.541248	0.280753	0.145166	0.078663	0.041694	0.020886	1,496.0667	132.26324	3.563122	1,080	0.842259	7	4.222222	2.159722	1.655556	1.1775	0.795873	0.560799	0.369134	0.212816	0.111213	0.225806	0.093827	0.044994	0.035225	0.025598	0.019897	0.015157	0.011186	0.008867	0.008555	0.480557	7,507	66.871361	111.70093	87.818665	14.666667	2	18	0	16	18	0	7	0	19	21	0	0	0	0	0	0	5	0	0	1,498.5056	1,511.3282	1,497.3201	1,765.9854	1,827.2422	1.92347	1.911782	1.924556	1.684242	1.638886	13	7	0.857143	1.48694	20.225405	13.802681	12.798252	10.983998	8.771668	6.856924	19.725405	13.514006	12.390003	10.721809	8.552253	6.186636	0.704479	0.435936	0.275333	0.172932	0.108256	0.069513	3.80315	257.49136	21.622372	9.263169	7.555385	7.153274	0.587883	0.355477	0.194545	0.11471	66.194443	0	0	1	3	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	419.70471	0	419.70471	32.383957	88.55854	20.071724	19.503931	18.911983	12.662333	0	17.775217	209.83704	19.503931	12.853045	27.482035	0	0	69.80706	58.728821	16.566935	185.07339	19.93047	0	9.75903	0	0	1,205
Fc1ncccc1-c1cc(ccc1)[C@@]1(N=C(N)N(C)C1=O)c1cn(nc1)CC	BACE_1206	null	5.707744	378.40289	1.851	4	0	4	28	1	1	4	89.400002	68.418999	104.9536	47.757999	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	1	1	0	1	0	0	0	0	1	0	0	0	0	0	2	0	1	0	9	0	2	5	0	1	0	1	0	0	0	0	0	1	2	1	1	0	1	0	0	0	0	1	0	0	0	0	0	7.8757	0	2.2614	0	27.813299	0	1.9275	6.5029	0	-0.5068	0	9.2273	0	0	0	0	0	6.2718	10.9702	2.7286	3.2321	0	16.209801	0	0	0	0	16.5439	0	0	0	0	0	3.9378	0	2.2614	0	3.0904	0	0.9638	1.3006	0	-0.5068	0	9.2273	0	0	0	0	0	6.2718	5.4851	2.7286	3.2321	0	16.209801	0	0	0	0	16.5439	0	0	0	0	0	154	434	190	451	51	20.284718	1.898305	2.063605	0.222032	1,851	4.896825	25.826902	24	2.610005	0.200282	404.0495	114.19221	136.19435	61.5	8,034	14,003	22.17347	11	8,277	24,678	132.21428	88	1,238	102	35.985767	6.258793	2.61017	555	258	9.214286	1.244898	15.502891	8.84902	6.551863	4.965503	3.187267	2.086648	0.553675	0.285452	0.142432	0.074112	0.038401	0.019685	1,446.3667	127.86941	3.20385	900	0.856357	6.5	4.666667	3.361111	1.892222	1.281944	1.003537	0.587727	0.347222	0.190015	0.066014	0.209677	0.101449	0.065904	0.037102	0.025639	0.022808	0.015466	0.010851	0.009048	0.007335	0.497945	6,657	68.311668	114.19221	85.065979	15.25	79	27	0	44	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	1,442.3154	1,443.8467	1,441.5403	1,726.8269	1,811.0201	2.010955	2.009158	2.011694	1.721206	1.653134	12	6	1	1.577088	19.88854	13.468399	12.275026	11.34636	8.662147	6.715226	19.88854	13.468399	12.275026	11.34636	8.662147	6.129159	0.710305	0.434464	0.266848	0.169349	0.104363	0.063845	3.70505	264.81049	21.183815	8.589971	6.467826	6.498869	0.592625	0.376327	0.207081	0.117016	68.416664	0	0	2	2	0	0	28	31	22	22	4	4	1	1	40	-18	0.785714	-1.636364	0.181818	427.88013	0	427.88013	42.385132	45.37352	101.03584	32.765686	18.911983	17.775217	0	8.022072	161.61067	0	32.578724	19.148586	29.752501	0	25.739992	40.6483	110.97013	129.69618	20.071724	3.271739	16.002243	0	0	1,206
Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(SC3)N)(C)C)cc1	BACE_1207	null	5.700275	357.90021	4.3941	3	0	1	24	0	1	4	76.57	48.945999	101.009	45.756001	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	1	0	2	0	3	0	6	0	1	5	0	2	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	1	0	10.1205	0	8.4721	0	21.0453	0	1.8488	11.6672	0	3.0076	0	9.384	0	0	0	0	0	7.0643	5.6482	0	0	0	0	0	0	0	0	0	2.9242	0	0	7.4458	0	5.0603	0	2.824	0	3.5076	0	1.8488	2.3334	0	1.5038	0	9.384	0	0	0	0	0	7.0643	5.6482	0	0	0	0	0	0	0	0	0	2.9242	0	0	7.4458	0	138	256.04938	166	290.11111	41	17.682028	1.92	2.089137	0.237812	1,233	4.467392	22.667641	24	2.439798	0.215618	126.98425	91.559525	110.70825	49.833332	5,486	7,507.1113	17.5625	10	5,714	10,452.777	102.75	72	738	72	16.891949	2.040526	1.450549	424	194	8.083333	1.180556	13.843412	8.094569	7.551828	4.872475	3.946333	2.504217	0.576809	0.299799	0.179805	0.08859	0.051251	0.026927	847.19525	86.672348	2.638388	1,050	0.899397	8	3.333333	2.631944	2.04	1.226111	0.505306	0.446216	0.240119	0.190316	0.037037	0.296296	0.079365	0.064194	0.049756	0.033138	0.018047	0.020283	0.012006	0.01586	0.006173	0.588944	4,158	57.450359	91.559525	77.097488	11.111111	18	0	12	0	21	0	0	0	0	0	0	0	0	9	0	0	0	0	0	971.52838	996.84058	971.23767	1,069.0975	1,076.0217	1.939542	1.898714	1.939941	1.784582	1.774365	10	5	1	1.529771	17.802937	12.11134	12.753068	9.901434	8.683534	7.076444	16.949383	11.368541	11.72702	8.999562	7.98461	5.743176	0.706224	0.421057	0.279215	0.163628	0.103696	0.065263	3.444126	214.92357	18.325291	6.841556	6.572842	5.223896	0.607573	0.340108	0.196597	0.119313	48.944443	0	0	1	3	0	0	24	27	20	22	4	2	0.5	2	42	-20	0.833333	-2	0.1	384.65994	0	384.65994	45.06266	21.520237	51.037804	21.84379	18.911983	1.91697	0	0	224.3665	0	32.001633	0	0	0	81.743599	25.759155	158.2739	60.953518	25.928146	0	0	0	0	1,207
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CC(OC)COC)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_1208	null	5.69897	670.80621	3.993	6	3	20	48	0	3	3	113.94	117.169	181.022	81.389	1	0	1	0	1	1	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	5	0	9	0	10	3	2	8	0	0	0	0	1	0	1	0	0	0	0	1	0	1	2	3	0	0	0	2	0	0	0	0	0	21.8643	0	24.0214	0	35.5658	3.5422	2.8579	14.7999	0	0	0	0	4.9962	0	6.0862	0	0	0	0	4.4182	0	18.1378	38.3922	26.442301	0	0	0	36.1101	0	0	0	0	0	4.3729	0	2.669	0	3.5566	1.1807	1.429	1.85	0	0	0	0	4.9962	0	6.0862	0	0	0	0	4.4182	0	18.1378	19.1961	8.8141	0	0	0	18.055	0	0	0	0	0	232	671	263	582	72	32.016106	1.8	1.948388	0.176732	9,314	8.257093	41.363167	23	3.254453	0.196004	528,164.25	223.7836	285.09451	106.5	37,837	62,946	69.25	14	37,812	103,692	388.08334	262	6,052	306	74.358368	6.903493	2.419002	1,465	719	14.979167	2.149306	28.638462	16.43556	11.937142	8.006723	5.662984	3.364731	0.596635	0.328711	0.180866	0.098848	0.056069	0.032045	8,459.833	299.96481	5.914855	216	0.986134	11	4.222222	3.75	2.568889	1.722222	1.466122	1.064236	0.966238	0.545	0.578818	0.22	0.063973	0.052083	0.034252	0.02208	0.0181	0.01252	0.011235	0.006412	0.006891	0.440656	53,539	113.49989	223.7836	146.95399	28.25	20	129	0	52	0	0	141	0	134	0	0	0	0	0	0	4	0	0	0	7,927.8213	7,936.7822	7,925.8955	10,128.706	10,712.149	2.033539	2.031362	2.033843	1.615001	1.531459	19	10	0.9	1.733801	35.053467	23.094818	19.795826	15.561512	12.749672	8.597111	35.053467	23.094818	19.795826	15.561512	12.749672	8.597111	0.730281	0.461896	0.299937	0.192117	0.126234	0.081877	5.274141	485.49527	42.296108	22.738539	18.286156	20.036495	0.559524	0.324414	0.17716	0.095644	117.16666	0	0	0	3	0	0	48	50	18	18	3	3	1	1	33	-15	0.375	-1.666667	0.166667	913.21497	1.780932	911.43402	120.14918	102.43847	114.15604	9.751966	12.653861	16.425537	0	35.550434	502.08948	48.179867	35.876671	43.034393	0	0	37.771442	78.415543	279.90573	306.78146	35.014828	0	23.571255	0	24.663788	1,208
S1CC(N=C(N)C1)(C)c1cc(ccc1)-c1cc(OC)ccc1	BACE_1209	null	5.69897	312.4292	3.016	3	0	3	22	0	1	3	72.910004	44.917999	92.720398	42.779999	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	2	0	2	0	8	0	1	4	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	8.2161	0	4.8227	0	29.6502	0	2.0615	9.5589	0	1.0106	0	9.489801	0	0	0	0	0	7.0089	0	0	0	0	0	7.6693	0	0	0	0	3.302	0	0	0	0	4.1081	0	2.4114	0	3.7063	0	2.0615	2.3897	0	1.0106	0	9.489801	0	0	0	0	0	7.0089	0	0	0	0	0	7.6693	0	0	0	0	3.302	0	0	0	0	116	248.44444	136	268.66666	35	15.890269	1.927007	2.059133	0.250862	1,054	4.56277	21.386803	17	2.533771	0.242424	50.049976	76.877853	99.971756	46	4,566	6,695.3335	15.256198	7	4,638	9,715.667	95.818184	70	568	68	12.615101	1.947368	1.498138	404	190	8.636364	1.305785	12.874076	7.275453	5.682555	3.910973	2.720121	1.410217	0.585185	0.303144	0.167134	0.088886	0.048574	0.02564	802.16669	60.625446	3.372202	216	0.909432	5.5	2.888889	1.5625	1.115556	0.847222	0.326531	0.28125	0.171832	0.08	0.049485	0.229167	0.084967	0.044643	0.035986	0.030258	0.013605	0.014063	0.010739	0.007273	0.008247	0.470701	3,663	48.81876	76.877853	70.410751	10.944445	2	18	6	0	0	0	0	9	0	0	0	0	0	0	0	0	0	0	0	806.04169	819.16693	806.12128	959.16156	985.29065	2.10289	2.073452	2.102719	1.820483	1.781682	11	6	0.833333	1.610223	15.932693	11.104303	10.126237	8.74975	7.276866	4.508499	15.57914	10.604303	9.680123	8.027343	6.645561	4.071649	0.708143	0.441846	0.284709	0.18244	0.118671	0.07403	3.357066	174.09636	17.327156	7.591157	6.502579	5.97878	0.581764	0.343109	0.182563	0.099343	44.916668	0	0	0	3	0	0	22	24	18	18	3	3	1	1	33	-15	0.818182	-1.666667	0.166667	376.1748	0	376.1748	41.536331	63.103588	27.411821	9.751966	16.265728	5.065188	0	0	213.04019	9.751966	22.559864	0	17.368519	0	42.899986	42.604626	95.079659	125.83847	20.071724	0	0	0	0	1,209
S1CCC(N=C1N)(C)c1cc(ccc1)-c1cc(OC)ccc1	BACE_1210	null	5.69897	312.4292	3.83	3	0	3	22	0	1	3	72.910004	44.917999	92.902802	42.779999	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	2	0	2	0	8	0	1	4	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	8.277	0	5.3832	0	29.788099	0	1.8531	9.6446	0	1.0831	0	9.2936	0	0	0	0	0	6.8577	0	0	0	0	0	7.6791	0	0	0	0	2.8724	0	0	0	0	4.1385	0	2.6916	0	3.7235	0	1.8531	2.4112	0	1.0831	0	9.2936	0	0	0	0	0	6.8577	0	0	0	0	0	7.6791	0	0	0	0	2.8724	0	0	0	0	116	248.44444	136	266	35	15.890269	1.927007	2.059133	0.250862	1,054	4.56277	21.386803	17	2.533771	0.242424	50.049976	76.877853	99.971756	46	4,566	6,674	15.256198	7	4,638	9,659.667	95.818184	70	568	68	12.589949	1.931164	1.481935	404	190	8.636364	1.305785	12.874076	7.337349	5.635118	4.083307	2.731006	1.437428	0.585185	0.305723	0.165739	0.092802	0.048768	0.026135	802.16669	60.625446	3.372202	216	0.917169	5.5	2.888889	1.5625	1.115556	0.847222	0.326531	0.28125	0.171832	0.08	0.049485	0.229167	0.084967	0.044643	0.035986	0.030258	0.013605	0.014063	0.010739	0.007273	0.008247	0.470701	3,663	48.81876	76.877853	69.951996	10.944445	2	18	4	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	804.79169	819.02423	804.87048	958.99945	984.50439	2.104517	2.073633	2.104344	1.820431	1.781123	11	6	0.833333	1.610223	15.932693	11.058428	10.349699	8.536362	7.28864	4.450846	15.57914	10.604303	9.680123	8.027343	6.645561	4.071649	0.708143	0.441846	0.284709	0.18244	0.118671	0.07403	3.357066	174.09636	17.327156	7.591157	6.502579	5.97878	0.581764	0.343109	0.182563	0.099343	44.916668	0	0	0	3	0	0	22	24	18	18	3	3	1	1	33	-15	0.818182	-1.666667	0.166667	376.1376	0	376.1376	43.286251	63.103588	20.071724	9.751966	16.265728	5.065188	0	0	218.59317	9.751966	22.559864	0	0	0	59.965069	47.053989	92.380211	118.49837	25.928146	0	0	0	0	1,210
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCC=C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_1213	null	5.692504	689.76642	3.3315	7	3	18	48	0	5	3	151.88	129.752	176.39771	78.851997	1	1	1	1	1	1	1	1	0	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	1	0	0	4	1	4	1	11	4	2	7	0	0	0	0	0	0	2	0	0	0	0	1	0	1	4	3	0	0	0	2	0	0	1	0	0	15.3333	6	7.914	3.6346	34.6651	3.6865	1.6022	8.2476	0	0	0	0	0	0	11.0224	0	0	0	0	2.8671	0	17.638	69.0177	26.898899	0	0	0	34.0867	0	0	-3.0019	0	0	3.8333	6	1.9785	3.6346	3.1514	0.9216	0.8011	1.1782	0	0	0	0	0	0	5.5112	0	0	0	0	2.8671	0	17.638	17.2544	8.9663	0	0	0	17.0434	0	0	-3.0019	0	0	238	744.02368	270	582.76923	73	31.322958	1.75076	1.920454	0.178677	9,242	8.193262	41.335819	26	3.286968	0.194531	5,115,978	225.3121	284.72311	107.16666	37,636	66,434.617	67.75	16	37,692	116,729.54	385.08334	260	6,004	304	96.015656	6.732923	5.534844	1,514	740	15.416667	2.065972	27.488338	15.631001	11.824974	7.815481	4.777682	2.724618	0.572674	0.31262	0.171376	0.095311	0.048752	0.026453	8,433.167	299.01929	5.825018	216	0.93786	12.5	5.555556	3.4375	2.977778	2.1875	1.388571	1.21875	0.941043	0.813125	0.669115	0.25	0.080515	0.047089	0.040791	0.028409	0.016934	0.014172	0.010817	0.009035	0.007604	0.497762	52,771	114.55043	225.3121	154.10106	29.027779	16	153	13	64	0	0	221	55	166	0	0	0	26	0	0	4	0	0	0	7,518.0698	7,656.8027	7,516.4746	10,651.43	11,254.743	2.136866	2.100843	2.137076	1.528035	1.448071	20	10	1	1.745334	35.682148	23.603304	22.458023	16.69762	12.58967	8.338333	35.432148	22.708965	21.04734	15.896757	12.168076	8.046813	0.73817	0.454179	0.305034	0.193863	0.124164	0.078124	5.228179	489.52194	42.792076	21.175035	18.13048	18.877577	0.580531	0.323723	0.15939	0.085763	129.30556	0	0	0	3	0	0	48	50	18	18	3	3	1	1	33	-15	0.375	-1.666667	0.166667	840.34198	0	840.34198	99.47007	120.12592	133.32355	9.751966	7.361351	21.1099	0	35.550434	413.6488	46.398933	35.876671	49.108437	33.175568	0	51.777279	53.503006	206.97633	308.29227	31.662231	0	23.571255	0	0	1,213
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1nc(on1)C([NH3+])(Cc1ccccc1)C)C	BACE_1214	null	5.686133	552.6402	2.2669	5	2	9	39	0	3	4	141.42	98.002998	144.7261	68.625	1	0	1	0	1	1	1	1	0	1	1	0	0	0	1	0	0	0	1	1	0	0	1	0	1	0	0	1	0	0	1	0	0	4	0	1	0	12	1	1	8	0	1	1	0	0	0	1	0	0	0	2	1	0	0	3	0	1	0	0	1	0	0	1	0	0	15.7074	0	2.4267	0	40.398998	1.0558	0.8184	13.2443	0	0.7936	8.2021	0	0	0	5.2712	0	0	0	12.3791	2.8559	0	0	49.0019	0	7.7235	0	0	16.3554	0	0	-2.8917	0	0	3.9269	0	2.4267	0	3.3666	1.0558	0.8184	1.6555	0	0.7936	8.2021	0	0	0	5.2712	0	0	0	6.1896	2.8559	0	0	16.334	0	7.7235	0	0	16.3554	0	0	-2.8917	0	0	208	573.02368	242	510.76923	62	26.640825	1.8	1.980003	0.193743	5,311	7.167341	35.130203	29	3.238005	0.213526	107,067.23	171.71271	217.79297	84.666664	22,463	37,602.23	49.086128	15	23,197	64,527.539	272.35898	187	3,329	216	57.589851	6.252729	5.342431	1,175	555	14.230769	2.106509	22.479473	12.901592	10.629011	6.837639	4.164396	2.379613	0.576397	0.307181	0.171436	0.089969	0.046791	0.022881	4,428	285.02756	5.181309	1,080	0.921542	11.5	5.777778	2.652778	2.771667	2.034722	1.189478	0.980974	0.8292	0.515941	0.40333	0.27381	0.09319	0.042787	0.046194	0.033356	0.0183	0.01635	0.014807	0.009213	0.00761	0.548006	27,690	93.98336	171.71271	124.39743	21.777779	53	113	28	56	0	0	39	15	47	0	0	0	12	0	0	0	0	0	0	4,080.8779	4,188.6768	4,080.0586	5,194.6587	5,371.644	1.813914	1.770801	1.814085	1.433874	1.385552	19	10	0.9	1.394273	28.621668	19.224693	19.729748	14.888597	10.652863	7.678595	28.371668	18.330355	18.319065	14.087732	10.231268	7.000992	0.727479	0.436437	0.295469	0.185365	0.114958	0.070717	4.667049	385.25241	32.35701	13.821446	13.093004	11.467196	0.603419	0.335428	0.159162	0.090737	97.555557	0	0	1	3	0	0	39	42	23	23	4	4	1	1	42	-19	0.589744	-1.652174	0.173913	641.31195	17.866821	623.44513	59.474869	97.65374	142.12427	10.805411	9.606385	10.364537	0	17.775217	293.50751	17.866821	17.938335	24.554218	42.617336	0	71.931793	58.498222	189.51018	148.94417	15.946196	-5.536391	14.331586	7.71379	36.995682	1,214
Clc1cc(ccc1)-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC)cc1	BACE_1215	null	5.686133	378.8515	5.1085	3	0	4	27	0	1	4	56.84	58.529999	106.2635	51.640999	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	12	0	1	6	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	2	0	0	0	0	0	0	0	1	0	3.6136	0	1.7528	0	41.855301	0	1.208	12.4245	0	0.3298	0	9.019	0	0	0	0	0	6.4866	0	0	0	0	0	15.2791	0	0	0	0	0	0	0	7.5565	0	3.6136	0	1.7528	0	3.4879	0	1.208	2.0707	0	0.3298	0	9.019	0	0	0	0	0	6.4866	0	0	0	0	0	7.6395	0	0	0	0	0	0	0	7.5565	0	146	347.60495	175	375.11111	45	20.166935	1.98773	2.110497	0.222679	1,789	5.096866	25.415062	22	2.718083	0.218994	71.112587	105.48145	131.34593	57.333332	7,828	12,276.889	22.946503	9	8,157	19,695.445	132.51852	90	1,148	110	19.467663	2.074303	1.939544	576	266	9.851852	1.486968	14.854335	8.597697	6.418644	4.795656	3.255174	1.913702	0.550161	0.28659	0.149271	0.081282	0.043402	0.021747	1,359.5333	124.41766	3.46768	1,080	0.85977	6.5	3.777778	1.847222	1.384445	1.149722	0.67424	0.476616	0.26381	0.202816	0.082339	0.216667	0.087855	0.041049	0.031465	0.026738	0.017743	0.014018	0.009097	0.009658	0.006862	0.45429	6,803	63.778381	105.48145	84.488541	13.416667	2	18	0	0	18	0	7	0	0	21	0	0	0	0	0	0	0	0	0	1,372.8669	1,384.6979	1,372.6208	1,584.1493	1,624.3427	1.896343	1.884839	1.896557	1.684544	1.649559	13	7	0.857143	1.467785	19.35516	13.391997	12.270746	10.501879	8.520828	6.201555	18.85516	13.103322	11.862498	10.239691	8.267392	5.661016	0.698339	0.436777	0.275872	0.173554	0.110232	0.068205	3.773426	243.25061	20.717508	9.078235	7.657883	6.965867	0.582981	0.350033	0.193181	0.111958	58.527779	0	0	1	3	0	0	27	30	23	23	4	4	1	1	42	-19	0.851852	-1.652174	0.173913	415.59149	0	415.59149	32.383957	97.138542	20.071724	19.503931	18.911983	6.982158	0	0	220.5992	19.503931	12.853045	9.706819	0	0	86.967056	52.105152	14.610607	195.83556	14.250296	0	9.75903	0	0	1,215
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)CC1CCCCC1)=N	BACE_1216	null	5.677781	509.7265	6.778	3	3	11	37	0	0	4	97.32	76.250999	148.53149	61.925999	1	0	1	0	1	1	1	1	0	1	0	0	0	1	1	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	17	0	4	2	3	2	0	1	0	0	0	1	3	0	0	0	0	1	0	0	2	0	0	0	0	0	0	0	0	0	0	4.8134	0	57.113899	0	16.696899	5.7434	5.5227	5.6056	0	1.3449	0	0	0	13	17.946501	0	0	0	0	3.9408	0	0	36.2607	0	0	0	0	0	0	0	0	0	0	4.8134	0	3.3596	0	4.1742	2.8717	1.8409	2.8028	0	1.3449	0	0	0	13	5.9822	0	0	0	0	3.9408	0	0	18.130301	0	0	0	0	0	0	0	0	0	0	188	380	217	386	55	26.810724	1.955947	2.063935	0.193128	5,003	7.512012	34.205154	23	3.375711	0.241553	389.11182	154.64513	206.18039	78.5	21,168	28,913	53.579254	10	21,859	40,209	270.43243	189	3,013	269	34.975227	7.010246	1.864985	1,237	580	15.675675	2.512783	22.748627	14.770974	11.642836	8.638512	6.44331	3.822694	0.614828	0.369274	0.215608	0.125196	0.074922	0.038613	4,113.6001	278.55875	5.874811	1,080	1.107823	7.5	3.555556	2.861111	1.974444	1.618889	0.90068	0.566008	0.366851	0.152816	0.218549	0.1875	0.065844	0.05202	0.037254	0.026111	0.014297	0.010885	0.008152	0.00382	0.006428	0.405883	28,382	85.921616	154.64513	111.19277	19.25	64	64	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	0	0	4,421.1431	4,425.1714	4,421.7603	5,356.0601	5,611.2026	1.454309	1.452969	1.454104	1.201386	1.147423	20	10	1	1.283734	26.089365	17.987133	15.713387	12.847466	10.191953	7.114236	26.089365	17.987133	15.713387	12.847466	10.191953	6.914252	0.705118	0.449678	0.290989	0.186195	0.118511	0.073556	4.761377	346.15146	29.969999	15.123457	13.757356	12.25	0.566173	0.321751	0.172746	0.10172	76.25	0	0	1	3	0	0	37	40	23	23	4	4	1	1	42	-19	0.621622	-1.652174	0.173913	733.02368	0	733.02368	95.82309	42.341602	84.00029	0	21.073372	0	0	0	489.78534	0	51.657536	20.337006	0.447259	0	93.568695	15.826595	446.15427	37.512234	30.107586	19.414068	7.98017	10.018279	0	1,216
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)CC(C)(C)C	BACE_1217	null	5.677781	487.64481	4.7342	2	3	10	35	0	2	3	65.940002	82.667999	134.6022	60.673	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	4	0	8	0	7	2	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	19.9335	0	26.4811	0	27.225401	2.5368	1.3924	10.1914	0	4.2589	0	0	5.7938	0	5.8568	0	0	0	0	0	0	18.1313	16.570601	0	0	0	0	34.9422	0	0	0	0	0	4.9834	0	3.3101	0	3.8893	1.2684	1.3924	2.0383	0	2.1295	0	0	5.7938	0	5.8568	0	0	0	0	0	0	18.1313	16.570601	0	0	0	0	17.4711	0	0	0	0	0	180	429	204	388	52	23.34499	1.779661	1.948383	0.206968	3,904	6.561345	31.98848	23	2.886326	0.216585	15,899.68	146.14049	188.60472	76	16,139	25,311	36.602448	12	16,215	38,686	223.08571	157	2,313	137	46.932507	5.710501	2.334329	868	420	12	1.714286	21.541748	12.796901	11.450625	6.963292	5.434371	3.158564	0.615479	0.345862	0.21605	0.114152	0.06793	0.038995	3,483.3333	168.1313	5.649109	216	1.037587	11	3.555556	2.9375	1.915556	1.458333	1.159184	0.871528	0.550768	0.38125	0.351087	0.297297	0.067086	0.05649	0.034828	0.026042	0.0207	0.015846	0.010592	0.008866	0.008563	0.537747	18,559	81.533592	146.14049	102.45145	19.5	4	14	0	28	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	3,424.0596	3,427.6433	3,422.0752	4,090.1719	4,285.3188	1.866765	1.864962	1.867475	1.572365	1.505013	15	8	0.875	1.644387	25.639618	16.454947	16.342136	10.987905	9.668284	6.191072	25.639618	16.454947	16.342136	10.987905	9.668284	6.191072	0.732561	0.444728	0.308342	0.18013	0.120854	0.076433	4.310006	322.69394	29.438499	13.100196	12.794843	11.018575	0.58856	0.303895	0.168429	0.093778	82.666664	0	0	0	3	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	679.73364	1.780932	677.9527	88.120544	63.898727	68.80648	0	7.938765	11.360349	0	35.550434	404.05835	18.41943	24.717337	35.550434	0	0	61.106525	40.996513	326.60159	108.20742	23.302103	7.98017	8.188327	0	24.663788	1,217
O(C)c1ccc(cc1)C1(N=C(C(C)C)C(=N1)N)c1cc(ccc1)-c1cncnc1	BACE_1218	null	5.677781	385.46161	3.4102	5	0	5	29	0	1	4	85.75	61.751999	113.4401	52.966999	1	0	0	0	1	1	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	3	0	0	0	11	1	2	5	0	1	0	1	0	0	0	0	0	2	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	12.8295	0	0	0	37.575901	1.7552	4.022	10.561	0	0.0514	0	9.9068	0	0	0	0	0	14.1131	11.0925	0	0	0	0	7.6971	0	0	0	0	0	0	0	0	0	4.2765	0	0	0	3.416	1.7552	2.011	2.1122	0	0.0514	0	9.9068	0	0	0	0	0	7.0566	5.5463	0	0	0	0	7.6971	0	0	0	0	0	0	0	0	0	156	384	188	420	50	21.265547	1.944134	2.081929	0.216851	2,108	5.192118	26.84379	23	2.685784	0.205484	277.00903	117.9367	143.72098	61.5	9,117	14,658	26.306778	10	9,419	23,931	145.3793	94	1,490	122	21.165874	2.309954	2.178963	612	285	9.827586	1.362664	16.702656	9.491731	7.257461	5.025387	3.425104	2.035144	0.575954	0.296617	0.157771	0.078522	0.04177	0.020557	1,612.4	137.86659	3.060213	1,080	0.88985	6.5	4.222222	2.354167	1.683333	1.5075	0.846576	0.605088	0.426076	0.221566	0.111315	0.203125	0.091787	0.047083	0.033667	0.030765	0.017637	0.014072	0.012174	0.008522	0.006957	0.458832	8,014	69.751183	117.9367	87.350883	14.75	55	42	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,625.881	1,626.8872	1,626.0718	1,922.6055	1,997.1501	1.982226	1.981032	1.982011	1.702182	1.643752	13	7	0.857143	1.533202	20.43251	14.030843	12.674164	10.986437	8.962709	6.28234	20.43251	14.030843	12.674164	10.986437	8.962709	6.026597	0.704569	0.438464	0.275525	0.171663	0.109301	0.064113	3.864322	271.28528	22.203125	9.646503	7.5712	7.385604	0.58321	0.353604	0.194337	0.112468	61.75	0	0	1	3	0	0	29	32	23	23	4	4	1	1	42	-19	0.793103	-1.652174	0.173913	466.81827	0	466.81827	44.466091	73.653259	78.293121	27.786337	28.618801	18.328981	0	0	195.67168	9.751966	12.853045	38.297173	0	0	63.511436	26.004282	118.48836	150.57236	51.149063	0	-3.80942	0	0	1,218
Clc1cnccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1	BACE_1219	null	5.675717	393.823	3.6881	5	0	2	28	0	1	5	78.959999	62.363998	104.2894	50.250999	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	9	0	1	8	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	3	0	0	0	0	0	0	0	1	0	3.5401	0	1.5458	0	28.207001	0	1.0552	13.6524	0	0.0358	0	8.8577	0	0	0	0	0	6.2265	5.2931	0	0	0	0	22.8521	0	0	0	0	0	0	0	7.5479	0	3.5401	0	1.5458	0	3.1341	0	1.0552	1.7066	0	0.0358	0	8.8577	0	0	0	0	0	6.2265	5.2931	0	0	0	0	7.6174	0	0	0	0	0	0	0	7.5479	0	160	413.60495	198	450.11111	53	21.671013	2.036364	2.168346	0.214813	1,827	4.833334	25.774467	27	2.629008	0.198633	67.23838	116.22518	135.81679	60.833332	8,218	13,502.223	22.714285	11	8,767	23,237.445	130.5	90	1,134	96	27.177397	2.653486	2.058476	573	258	9.214286	1.316327	14.977746	8.694993	6.629602	5.090799	3.608745	2.300995	0.53492	0.271719	0.138117	0.072726	0.037204	0.018707	1,225.9637	142.19205	2.571172	6,120	0.815156	6.5	4.222222	2.472222	2.201111	1.278056	0.945351	0.520869	0.319248	0.15125	0.074176	0.203125	0.087963	0.046646	0.042329	0.025561	0.021985	0.014469	0.011402	0.007961	0.006743	0.46144	6,551	70.188576	116.22518	88.805038	14.166667	20	54	0	0	19	0	16	0	0	25	0	0	0	0	0	0	0	0	0	1,387.4222	1,399.9009	1,387.2389	1,725.2905	1,791.8507	1.849717	1.837758	1.849829	1.511639	1.459886	12	6	1	1.412792	19.802753	13.891997	13.006826	11.76856	9.982225	7.8747	19.302753	13.603322	12.636036	11.410147	9.660747	7.329747	0.689384	0.425104	0.263251	0.163002	0.099595	0.062116	3.784655	276.02698	20.363668	8.184401	6.235075	5.952301	0.592389	0.364756	0.20935	0.126365	62.361111	0	0	1	4	0	0	28	32	24	28	5	1	0.2	5	55	-27	0.857143	-2.25	0.041667	391.32065	0	391.32065	32.383957	54.238552	51.037804	50.847416	18.911983	17.112534	0	0	166.78841	29.003626	22.294813	9.706819	0	0	35.487076	53.436314	41.786266	175.59642	14.250296	0	9.75903	0	0	1,219
s1ccnc1N1S(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)C1)c1cc(F)ccc1	BACE_1220	null	5.657578	531.68573	2.0308	3	0	6	36	0	4	5	103.8	82.667999	137.8252	64.188004	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	1	0	0	1	1	0	0	0	1	0	1	1	0	0	3	0	5	0	10	2	0	5	0	1	0	0	0	0	0	0	1	0	1	2	0	0	2	1	0	0	0	1	0	1	1	0	0	14.4698	0	14.2031	0	34.804901	4.076	0	9.5035	0	1.001	0	0	0	0	0	0	4	0	5.957	6.438	0	0	35.176399	9.1384	0	0	0	17.7728	0	2.3182	-3.2469	0	0	4.8233	0	2.8406	0	3.4805	2.038	0	1.9007	0	1.001	0	0	0	0	0	0	4	0	5.957	3.219	0	0	17.5882	9.1384	0	0	0	17.7728	0	2.3182	-3.2469	0	0	200	475.46811	241	403.05127	62	26.235361	1.911504	2.072509	0.195234	3,981	6.319048	32.457848	31	2.916163	0.204913	1,680.7135	160.6423	193.48994	77.166664	17,303	26,364.129	41.175926	14	18,224	41,992.051	221.16667	151	2,526	186	48.626045	6.96779	5.856447	948	435	12.083333	1.861111	21.023443	12.773657	10.674748	7.745404	5.984493	4.136882	0.583984	0.319341	0.177912	0.095622	0.054404	0.029977	2,982.2	272.91599	4.106494	5,400	0.958024	10	4.666667	4.638889	3.158889	1.917222	1.217279	0.672796	0.600419	0.276574	0.251507	0.25	0.077778	0.074821	0.046454	0.027786	0.01902	0.013456	0.013646	0.007092	0.00786	0.530052	18,656	90.506241	160.6423	120.16787	18.972221	24	64	25	26	0	0	24	32	25	0	0	3	13	0	0	0	0	0	0	3,136.6177	3,285.2078	3,136.0198	4,524.0708	4,711.1016	1.645908	1.566833	1.646064	1.149852	1.10716	15	8	0.875	1.306883	26.104979	18.419107	18.627377	15.343801	13.479245	10.924756	25.501425	17.176308	16.792492	13.339122	11.470535	8.067172	0.708373	0.429408	0.279875	0.164681	0.104278	0.063025	4.404643	372.39624	28.46916	11.815325	10.460013	9.343678	0.595621	0.340634	0.19738	0.114808	82.222221	0	0	2	3	0	0	36	40	27	28	5	4	0.8	1.25	52	-24	0.75	-1.777778	0.148148	600.48401	-3.499548	603.98358	55.76162	65.761696	77.093407	28.052547	8.471206	15.429726	0	17.775217	332.13858	6.252418	0	27.216984	33.795429	14.695333	25.739992	73.817162	205.35292	181.22734	11.856507	5.82495	2.37307	0	12.331894	1,220
O=C(NCC)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1	BACE_1222	null	5.647818	396.48431	4.6589	2	2	6	30	0	0	4	72.940002	64.835999	118.6954	58.195999	1	0	1	0	1	0	1	1	0	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	1	0	2	0	14	0	1	7	0	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	4.2716	0	4.4228	0	50.1991	0	1.0777	15.1274	0	0	0	9.1621	0	0	5.0731	0	0	0	6.3146	0	3.8838	0	15.3242	0	0	0	0	0	0	0	0	0	0	4.2716	0	2.2114	0	3.5856	0	1.0777	2.1611	0	0	0	9.1621	0	0	5.0731	0	0	0	6.3146	0	3.8838	0	15.3242	0	0	0	0	0	0	0	0	0	0	156	374	183	409	46	22.364161	2	2.107436	0.211458	2,532	5.82069	28.139584	21	2.885918	0.225158	112.10263	118.77399	153.12569	63	10,917	17,298	31.626667	9	11,334	28,101	168.8	112	1,704	151	19.058493	5.085209	1.728363	716	333	11.1	1.766667	16.877144	10.004419	7.046579	4.978821	3.405067	1.990749	0.562571	0.303164	0.156591	0.08298	0.045401	0.023421	1,982.6666	164.13579	3.560505	1,080	0.909493	5	3.333333	1.909722	1.290556	1.056389	0.615465	0.371528	0.356781	0.280941	0.160394	0.151515	0.074074	0.041516	0.028679	0.023475	0.013677	0.008256	0.009148	0.009688	0.007291	0.360028	10,859	69.587006	118.77399	90.179047	15	39	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,917.0654	1,918.8877	1,917.3439	2,338.4102	2,453.5537	1.851352	1.849614	1.851088	1.525168	1.455453	14	7	1	1.398841	20.924074	14.652199	12.781328	10.809796	8.820055	5.890382	20.924074	14.652199	12.781328	10.809796	8.820055	5.587633	0.697469	0.444006	0.28403	0.180163	0.117601	0.069845	4.120032	270.2056	23.168043	11.227654	10.00378	8.670759	0.569643	0.333786	0.184789	0.101602	64.833336	0	0	1	3	0	0	30	33	23	23	4	4	1	1	42	-19	0.766667	-1.652174	0.173913	481.82703	0	481.82703	29.722429	132.97301	65.179153	0	5.969287	0	13.584602	7.026261	227.37228	-0.300915	37.570381	9.441768	0	0	78.945702	55.392639	72.202576	183.74956	37.133846	0	7.691464	0	0	1,222
S1(=O)(=O)CC(Cc2cc(OCCC)ccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1	BACE_1223	null	5.638272	446.62259	3.1214	3	2	9	31	0	4	3	88.589996	69.417	123.2397	56.553001	1	0	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	1	0	0	3	0	6	0	8	4	0	4	0	0	0	0	1	0	0	0	0	0	0	0	0	1	2	1	0	0	0	0	0	0	1	0	0	14.4947	0	15.0974	0	32.775101	6.858	0	11.4903	0	0	0	0	5.1068	0	0	0	0	0	0	0	0	17.632999	35.375401	8.8974	0	0	0	0	0	0	-2.2044	0	0	4.8316	0	2.5162	0	4.0969	1.7145	0	2.8726	0	0	0	0	5.1068	0	0	0	0	0	0	0	0	17.632999	17.6877	8.8974	0	0	0	0	0	0	-2.2044	0	0	158	341.02368	180	276.46155	46	21.265547	1.832512	1.985728	0.216851	2,986	6.421506	29.331715	20	3.115689	0.24379	1,763.0553	120.53345	162.3875	65.166664	12,451	17,801.615	34.297607	10	12,571	25,574.615	192.64516	137	1,725	158	39.074005	5.725502	4.938003	829	398	12.83871	2.166493	19.12726	11.961665	9.819332	6.648629	5.013419	3.136919	0.617008	0.362475	0.213464	0.120884	0.07162	0.042971	2,503.3333	135.94225	5.282817	216	1.087424	8	3.111111	2.4375	2	1.076389	0.774694	0.602431	0.480978	0.3125	0.152842	0.242424	0.067633	0.052989	0.046512	0.025032	0.018445	0.014344	0.012657	0.00947	0.005459	0.489506	14,344	69.803383	120.53345	100.09519	16.527779	0	19	3	0	0	0	35	13	0	0	0	0	0	0	0	0	0	0	0	2,480.759	2,555.6084	2,481.041	3,103.3442	3,177.896	1.826541	1.765343	1.826356	1.474787	1.445464	17	9	0.888889	1.523163	22.68251	15.623542	15.128634	11.136769	9.402091	6.847266	22.43251	14.769989	13.842403	10.321994	8.372062	5.921723	0.723629	0.447575	0.300922	0.187673	0.119601	0.081119	4.154846	267.06161	26.110826	12.275465	11.457336	10.339437	0.580031	0.318334	0.165679	0.097845	68.972221	0	0	0	3	0	0	31	33	18	18	3	3	1	1	33	-15	0.580645	-1.666667	0.166667	591.58374	1.780932	589.8028	58.781246	83.365723	66.647545	9.751966	7.938765	5.065188	0	0	360.03329	28.171394	0	33.795429	0	0	73.817162	37.954151	187.51576	186.73099	10.746737	0	8.188327	0	24.663788	1,223
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C(C)C)c1cc(F)ccc1	BACE_1224	null	5.638272	490.65369	2.3656	2	0	6	34	0	4	4	62.669998	77.500999	131.52251	59.588001	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	0	1	0	0	1	1	0	0	0	1	0	0	1	0	0	5	0	5	0	8	3	0	4	0	1	0	0	0	0	0	0	1	0	0	2	0	0	2	1	0	0	0	1	0	0	1	0	0	24.2537	0	15.4588	0	29.7799	6.031	0	8.5472	0	1.3041	0	0	0	0	0	0	4	0	0	7.8122	0	0	37.051102	9.227	0	0	0	18.114799	0	0	-2.8447	0	0	4.8507	0	3.0918	0	3.7225	2.0103	0	2.1368	0	1.3041	0	0	0	0	0	0	4	0	0	3.9061	0	0	18.5256	9.227	0	0	0	18.114799	0	0	-2.8447	0	0	186	427.02368	223	355.38461	60	23.462772	1.80531	1.993878	0.206448	3,446	6.142602	30.991808	28	2.922003	0.211649	11,984.81	146.95193	179.80278	72.666664	14,605	21,942.23	36.477509	14	14,950	33,517.691	202.70589	141	2,098	166	45.003296	6.744179	5.645104	860	405	11.911765	1.814879	21.09063	12.707984	11.002739	7.829037	6.173277	4.167515	0.620313	0.343459	0.196477	0.105798	0.059935	0.034729	2,617.3999	192.23656	4.174401	1,080	1.030377	10.5	4.666667	4.861111	2.998889	1.757222	1.324989	0.684914	0.534911	0.260633	0.271507	0.283784	0.083333	0.081019	0.046858	0.028807	0.022845	0.016307	0.014859	0.007898	0.00905	0.585709	15,821	83.734665	146.95193	108.20173	18.277779	11	44	7	18	0	0	24	12	25	0	0	0	5	0	0	0	0	0	0	2,794.2097	2,886.6545	2,793.6177	3,952.7771	4,133.5073	1.79915	1.737726	1.799346	1.282904	1.229388	15	8	0.875	1.468746	24.922998	16.803186	17.243553	13.542248	12.537989	8.694416	24.672998	16.014511	15.991973	12.174994	11.008792	7.350127	0.725676	0.432825	0.285571	0.164527	0.106881	0.063914	4.167175	336.22174	27.475279	11.047974	9.057872	8.927828	0.600125	0.339752	0.195236	0.111587	77.055557	0	0	1	3	0	0	34	37	22	23	4	3	0.75	1.333333	43	-20	0.647059	-1.818182	0.136364	627.63361	-3.499548	631.13312	77.235779	65.761696	46.127323	9.751966	2.646255	15.429726	0	17.775217	392.90561	6.252418	0	17.775217	33.433266	-0.619862	25.739992	94.428604	264.35944	159.70303	11.856507	0	2.37307	0	12.331894	1,224
O(C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C	BACE_1225	null	5.636388	618.84747	5.4004	6	5	19	44	5	5	1	145.86	105.249	172.3071	72.099998	1	0	1	0	1	1	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	10	0	5	0	5	8	4	1	0	1	0	0	0	0	4	0	0	0	0	0	0	1	4	1	0	0	0	0	0	0	0	0	0	49.650299	0	14.1781	0	19.893801	14.0844	6.4258	2.8456	0	1.0123	0	0	0	0	25.407101	0	0	0	0	0	0	18.9578	76.977898	9.1329	0	0	0	0	0	0	0	0	0	4.965	0	2.8356	0	3.9788	1.7606	1.6064	2.8456	0	1.0123	0	0	0	0	6.3518	0	0	0	0	0	0	18.9578	19.244499	9.1329	0	0	0	0	0	0	0	0	0	208	512	226	461	59	26.065462	1.624615	1.808318	0.19587	7,438	7.862579	38.653522	19	3.224097	0.204485	117,000,000	195.06342	255.26663	96	28,860	43,861	58.727272	15	27,478	62,797	338.09091	224	5,020	272	65.944275	6.802926	2.380526	1,269	650	14.772727	2.10124	28.529543	15.973557	14.166987	6.874819	4.699993	2.893439	0.648399	0.363035	0.236116	0.110884	0.063513	0.036626	7,308.1665	0	6.421708	6	1.089106	13.5	4.666667	3.1875	2.871111	1.784722	1.408163	1.262153	0.819098	0.70125	0.657076	0.306818	0.077778	0.054025	0.042852	0.023796	0.018528	0.015977	0.009989	0.00935	0.009001	0.559114	41,139	100.14247	195.06342	127.55827	26	39	150	0	0	0	0	120	0	0	0	0	0	0	0	0	0	0	0	0	6,720.5713	6,728.3354	6,721.9692	8,881.2256	9,434.3447	3.4253	3.421243	3.424586	2.601969	2.451399	19	10	0.9	3.099607	33.612156	20.371807	19.949457	12.252704	9.621978	6.764455	33.612156	20.371807	19.949457	12.252704	9.621978	6.764455	0.763913	0.462996	0.332491	0.197624	0.130027	0.085626	4.821545	410.23065	42.022728	21.07	20.776789	20.123156	0.58171	0.286061	0.14479	0.083608	105.25	0	0	0	1	0	0	44	44	6	6	1	1	1	1	11	-5	0.136364	-1.666667	0.166667	951.71381	0	951.71381	143.68085	61.442036	144.02563	9.751966	2.646255	0	0	0	590.16711	16.638498	77.124977	31.49634	0	0	115.04005	46.854836	498.45923	83.428513	40.143448	0	32.128838	0	10.399104	1,225
O1c2c(cc(cc2)-c2ncccc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_1226	null	5.626536	336.3877	2.0255	4	0	1	25	0	1	4	80.809998	56.501999	93.3452	42.860001	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	3	0	1	0	7	0	2	4	0	2	0	1	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	12.6662	0	2.1615	0	23.4734	0	2.4682	7.7438	0	0.9145	0	9.3755	0	0	0	0	0	6.609	5.9691	2.9455	0	0	16.4279	8.8126	0	0	0	0	0	0	0	0	0	4.2221	0	2.1615	0	3.3533	0	1.2341	1.936	0	0.4572	0	9.3755	0	0	0	0	0	6.609	5.9691	2.9455	0	0	16.4279	8.8126	0	0	0	0	0	0	0	0	0	144	354	177	388	47	18.087494	1.875	2.061636	0.235131	1,326	4.42	23.305948	25	2.428493	0.203279	539.61841	98.678574	116.10381	54	5,858	9,483	18.016001	11	6,057	15,523	106.08	73	827	84	27.227928	6.051031	2.290965	441	203	8.12	1.1744	14.484046	8.20831	7.158894	4.761096	3.570536	2.280619	0.579362	0.293154	0.162702	0.078051	0.042506	0.022142	919.41907	90.503975	2.454909	1,050	0.879462	7.5	4.222222	3.361111	2.173889	1.490278	0.69805	0.446216	0.279935	0.129066	0.049383	0.267857	0.09596	0.071513	0.048309	0.034658	0.021153	0.018592	0.013997	0.010756	0.012346	0.582794	4,382	61.190189	98.678574	74.022469	13	27	37	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	1,046.9524	1,047.6848	1,047.1135	1,301.2767	1,362.0961	2.024479	2.023158	2.024182	1.651706	1.583801	10	5	1	1.602908	17.819626	11.822934	11.945272	10.006471	8.489629	6.283567	17.819626	11.822934	11.945272	10.006471	8.489629	6.083582	0.712785	0.422248	0.271483	0.16404	0.101067	0.062077	3.445447	231.81586	18.367348	6.557851	5.258488	4.818013	0.610238	0.362469	0.202928	0.121891	56.5	0	0	1	3	0	0	25	28	20	22	4	2	0.5	2	42	-20	0.8	-2	0.1	396.48578	0	396.48578	50.678848	40.783108	66.194153	20.673861	14.309401	5.065188	4.298225	0	194.483	9.751966	40.23315	9.706819	0.447259	0	17.159994	54.931438	152.82343	79.823059	20.071724	3.556777	7.98017	0	0	1,226
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCOC1)c1cc(-n2nccc2)ccc1	BACE_1227	null	5.619789	471.51959	0.554	4	3	9	34	0	3	4	92.989998	85.417999	122.7697	56.987	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	1	0	1	1	1	1	0	0	0	1	0	0	0	0	0	1	0	5	0	10	2	1	5	0	1	0	0	1	0	1	0	0	0	1	0	1	1	1	1	0	0	0	2	0	0	0	0	0	3.6887	0	12.3217	0	33.374901	2.0429	1.2157	7.723	0	1.3279	0	0	5.1049	0	5.5551	0	0	0	6.0483	0	3.1944	17.3057	16.017599	9.113401	0	0	0	34.003399	0	0	0	0	0	3.6887	0	2.4643	0	3.3375	1.0215	1.2157	1.5446	0	1.3279	0	0	5.1049	0	5.5551	0	0	0	6.0483	0	3.1944	17.3057	16.017599	9.113401	0	0	0	17.001699	0	0	0	0	0	178	511	207	465	50	24.443602	1.915493	2.052235	0.202263	3,626	6.463458	31.327747	24	2.903968	0.220379	1,472.9647	140.95204	181.715	76	15,593	27,343	33.958477	11	16,279	49,545	213.29411	152	2,084	132	49.908577	5.651051	2.364122	872	407	11.970589	1.738754	18.955154	11.273816	8.755697	6.223313	4.061975	2.817088	0.557505	0.304698	0.168379	0.094293	0.052077	0.029969	3,191.6667	234.41393	5.694249	900	0.914093	8.5	3.777778	2.215278	1.678333	1.378333	0.834921	0.645089	0.412691	0.319699	0.245175	0.22973	0.07265	0.044306	0.031667	0.026006	0.015461	0.012649	0.008781	0.008197	0.006626	0.449446	17,098	79.847748	140.95204	103.80866	19.5	35	77	0	82	0	0	20	0	52	0	0	0	0	0	0	4	0	0	0	3,052.1572	3,056.3611	3,050.3569	3,905.4033	4,153.6221	1.603677	1.601681	1.604264	1.271346	1.200821	15	8	0.875	1.36325	24.131182	16.342974	15.162391	11.835313	9.156278	7.176181	24.131182	16.342974	15.162391	11.835313	9.156278	6.268547	0.709741	0.441702	0.291584	0.179323	0.117388	0.074626	4.384783	317.33182	26.931597	12.417217	12.615871	9.83575	0.581711	0.328667	0.182136	0.099863	85.416664	0	0	2	2	0	0	34	37	22	22	4	4	1	1	40	-18	0.647059	-1.636364	0.181818	570.48303	23.105251	547.37781	44.751823	62.582092	113.02061	43.16811	5.29251	15.658573	0	35.550434	250.45888	28.423664	24.717337	36.70599	11.530024	0	17.159994	49.710567	135.80464	195.45915	30.139378	7.98017	8.188327	0	24.663788	1,227
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(N2C3CC(OC3)C2)ccc1	BACE_1228	null	5.619789	472.54739	2.3093	3	3	9	34	0	4	5	78.410004	80.584	120.3606	55.608002	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	1	0	6	0	7	4	1	5	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	2	0	0	0	0	0	3.7459	0	16.507601	0	25.271099	6.2607	1.2852	9.008	0	1.9778	0	0	5.3624	0	5.6302	0	0	0	0	4.6467	0	17.327101	16.057501	8.7228	0	0	0	34.087502	0	0	0	0	0	3.7459	0	2.7513	0	3.6102	1.5652	1.2852	1.8016	0	1.9778	0	0	5.3624	0	5.6302	0	0	0	0	4.6467	0	17.327101	16.057501	8.7228	0	0	0	17.043699	0	0	0	0	0	188	485	224	447	49	25.254532	1.952153	2.101771	0.19899	3,774	6.727273	31.575062	29	3.054539	0.231564	1,727.4834	140.16927	183.10321	75.5	16,739	27,489	35.588234	13	17,995	48,051	222	161	2,074	139	49.34536	5.629811	2.340529	954	433	12.735294	1.942907	19.344803	12.045198	9.999709	7.382151	4.978169	3.582159	0.568965	0.316979	0.178566	0.10253	0.05657	0.033168	3,287.1428	317.56876	6.203857	2,268	0.950937	9.5	3.666667	2.666667	1.609444	1.308889	0.849841	0.659722	0.420288	0.261867	0.263243	0.25	0.069182	0.054422	0.032189	0.025664	0.016997	0.013744	0.009774	0.007935	0.007312	0.479908	18,763	80.228615	140.16927	103.02328	18.75	18	56	0	54	0	0	30	0	62	0	0	0	0	0	0	4	0	0	0	3,230.613	3,235.0352	3,228.8452	4,119.1382	4,372.249	1.329856	1.328197	1.330303	1.057249	0.99997	16	8	1	1.144774	23.871668	16.309301	15.749461	12.367434	9.834609	7.461763	23.871668	16.309301	15.749461	11.88888	9.834609	6.668764	0.702108	0.429192	0.28124	0.172303	0.111757	0.069466	4.518721	323.45117	25.528509	11.952041	13.137324	8.974052	0.595191	0.336792	0.186077	0.107158	82.083336	1	0	2	2	0	0	34	38	22	23	5	4	0.8	1.25	42	-19	0.647059	-1.727273	0.181818	572.03168	6.230293	565.80139	54.575527	71.162086	78.810722	4.449362	5.997468	16.044712	0	35.550434	305.44138	28.423664	25.422295	35.550434	0	0	17.159994	45.579929	206.86304	148.89793	23.302103	7.98017	8.188327	0	24.663788	1,228
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1ncnc(c1)C(C)(C)C	BACE_1229	null	5.614394	475.59439	3.3563	4	3	9	34	0	2	3	91.720001	83.167999	125.9535	56.332001	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	1	0	0	1	1	0	0	0	0	1	0	0	0	0	0	4	0	7	0	5	2	1	5	0	2	0	0	1	0	1	0	0	0	2	0	0	1	1	0	0	0	0	2	0	0	0	0	0	18.902901	0	22.088301	0	16.2549	2.3569	1.3308	8.8106	0	3.4451	0	0	5.5518	0	5.7556	0	0	0	14.5196	0	0	17.872499	16.3929	0	0	0	0	34.636299	0	0	0	0	0	4.7257	0	3.1555	0	3.251	1.1785	1.3308	1.7621	0	1.7226	0	0	5.5518	0	5.7556	0	0	0	7.2598	0	0	17.872499	16.3929	0	0	0	0	17.3181	0	0	0	0	0	176	457	202	416	53	22.651842	1.773913	1.946885	0.210111	3,550	6.327986	31.131395	23	2.821711	0.214556	12,882.381	141.36749	181.01149	75	14,720	24,262	32.941177	12	14,802	39,314	208.82353	148	2,068	124	50.311718	5.679418	2.349815	800	386	11.352942	1.588235	20.574368	12.059388	10.551298	6.672563	4.82494	2.826321	0.605128	0.334983	0.20291	0.107622	0.061858	0.034893	3,156.1667	156.69473	5.469247	216	1.004949	10.5	4.222222	2.8125	1.773333	1.791667	1.039184	0.784722	0.570673	0.334375	0.318029	0.291667	0.081197	0.053066	0.033459	0.033179	0.018557	0.015091	0.012142	0.008155	0.008155	0.546513	16,263	79.539177	141.36749	100.52094	19.5	30	48	0	76	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	3,083.9822	3,087.7229	3,082.0952	3,789.3635	3,995.0408	1.899494	1.897361	1.900242	1.556904	1.481376	14	7	1	1.659154	24.93251	15.981819	15.774277	11.203	9.302227	6.094495	24.93251	15.981819	15.774277	11.203	9.302227	6.094495	0.733309	0.443939	0.303351	0.180694	0.119259	0.075241	4.204068	312.9697	28.453619	12.417217	11.225083	10.391611	0.59246	0.320014	0.167188	0.093857	83.166664	0	0	0	3	0	0	34	36	18	18	3	3	1	1	33	-15	0.529412	-1.666667	0.166667	642.93622	1.780932	641.15527	83.956215	37.873695	98.452171	0	2.646255	24.624142	9.976306	35.550434	349.85699	18.41943	24.717337	54.433968	0	0	35.366535	41.449295	299.48022	75.920952	52.316204	7.98017	8.188327	0	24.663788	1,229
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OC)cc1	BACE_1231	null	5.610834	389.87741	5.75	2	1	5	28	0	0	4	53.07	59.446999	111.7381	55.695999	1	0	1	0	1	0	0	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	13	0	0	8	0	0	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	1	0	3.6252	0	2.0477	0	45.085602	0	0	16.0532	0	0	0	9.0698	0	0	0	0	0	0	6.2199	0	3.7423	0	0	7.5682	0	0	0	0	0	0	0	8.0043	0	3.6252	0	2.0477	0	3.4681	0	0	2.0067	0	0	0	9.0698	0	0	0	0	0	0	6.2199	0	3.7423	0	0	7.5682	0	0	0	0	0	0	0	8.0043	0	148	345.60495	175	383.11111	44	20.977865	2	2.115327	0.218333	1,990	5.26455	26.26358	21	2.682928	0.215669	73.225677	109.64195	138.15266	58.833332	8,669	13,460.333	25.224489	9	9,036	21,434.223	142.14285	92	1,404	123	16.108416	2.377196	1.157456	576	267	9.535714	1.497449	15.470651	8.957656	6.452097	4.664673	3.155	1.850767	0.552523	0.288957	0.150049	0.080425	0.043219	0.022033	1,555.2	137.49107	2.83448	1,080	0.86687	5	3.111111	1.847222	1.476667	1.046111	0.677506	0.384566	0.38348	0.2275	0.107336	0.16129	0.072351	0.041982	0.035159	0.024328	0.015756	0.008546	0.010364	0.0091	0.007667	0.378877	7,641	65.385651	109.64195	87.438354	13.666667	10	26	0	0	20	0	0	0	0	10	0	0	0	0	0	0	0	0	0	1,468.3032	1,481.5023	1,468.168	1,865.6697	1,959.4314	1.974587	1.960716	1.974665	1.57429	1.500602	12	6	1	1.462969	20.009861	13.940873	12.427859	10.74416	8.685457	6.061465	19.509861	13.652199	12.057069	10.385746	8.376465	5.508151	0.696781	0.440394	0.280397	0.179065	0.114746	0.069723	3.904596	251.11188	21.678993	10.176133	9.015176	7.878869	0.576361	0.342132	0.186683	0.104834	59.444443	0	0	1	3	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	435.33551	0	435.33551	18.86997	124.39301	29.513493	9.751966	3.611739	6.982158	13.584602	7.026261	221.60233	9.45105	12.853045	9.441768	0	0	78.387062	62.016308	20.865158	215.22314	27.097986	0	0	0	0	1,231
Brc1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1	BACE_1233	null	5.585027	454.2637	3.693	2	0	4	28	1	1	4	64.82	72.251999	100.0823	45.925999	0	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	1	0	0	3	0	8	0	2	4	0	2	0	1	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	3	0	0	0	0	1	0	0	7.5663	0	25.915701	0	4.6369	7.1315	0	-3.6588	0	10.0529	0	0	0	0	0	7.0007	0	3.8041	0	0	0	5.2477	0	0	0	42.178902	0	0	0	0	4	0	0	2.5221	0	3.2395	0	2.3185	1.7829	0	-1.8294	0	10.0529	0	0	0	0	0	7.0007	0	3.8041	0	0	0	5.2477	0	0	0	14.0596	0	0	0	0	4	156	470.06723	188	445.03705	49	20.166935	1.887641	2.054942	0.222679	1,884	4.984127	25.925062	25	2.520244	0.205585	503.77078	113.94279	136.58716	63.25	8,143	15,129.333	25.112246	11	8,348	27,736.814	134.57143	87	1,332	106	39.202454	4.514689	5.988527	540	251	8.964286	1.331633	14.632006	8.648863	6.553287	4.777389	3.56184	2.224988	0.522572	0.278996	0.139432	0.075832	0.040475	0.020794	1,409.8219	124.63858	2.958093	1,044	0.836987	8	4	3.361111	2.002222	1.083889	0.86127	0.56165	0.379937	0.345324	0.173656	0.258065	0.085106	0.068594	0.037778	0.020844	0.020506	0.018722	0.015831	0.015014	0.009648	0.54046	6,981	68.312843	113.94279	92.805412	15.875	15	28	0	108	0	24	0	0	6	0	9	0	0	0	0	6	0	33	0	1,447.1643	1,468.2318	1,444.0669	2,025.3572	2,176.5652	2.013032	1.991418	2.015992	1.508981	1.419835	11	6	0.833333	1.561921	20.940947	13.87083	14.116217	10.644917	9.549327	7.10483	19.940947	13.293479	13.29972	10.120539	9.060685	6.449728	0.712177	0.428822	0.282973	0.160643	0.102962	0.063233	3.708018	264.50247	21.820585	8.620791	7.364348	6.718239	0.59845	0.334691	0.198484	0.11906	74.75	0	0	1	3	0	0	28	31	21	23	4	2	0.5	2	44	-21	0.75	-2	0.095238	418.40918	5.244615	413.16455	35.917023	62.533512	39.743713	9.751966	14.999329	59.503609	0	0	195.96002	0	19.458784	18.09766	0.447259	54.055416	47.7906	55.929348	62.428024	113.07732	20.071724	7.340097	0	-6.106466	25.819407	1,233
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)C=CN=3)c2cc1)(C)C	BACE_1238	null	5.567031	406.9079	4.2446	3	1	5	29	0	1	4	70.139999	63.362999	114.5302	53.935001	1	0	1	0	1	1	1	1	0	1	0	0	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	1	0	2	0	2	0	10	1	2	5	0	1	0	0	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	1	0	9.3282	0	4.975	0	34.790699	1.2332	3.0387	11.3123	0	1.2155	0	0	0	0	6.0635	4.7618	0	7.5608	6.34	0	0	0	14.7072	0	0	0	0	0	0	0	0	7.9364	0	4.6641	0	2.4875	0	3.4791	1.2332	1.5194	2.2625	0	1.2155	0	0	0	0	6.0635	4.7618	0	7.5608	6.34	0	0	0	14.7072	0	0	0	0	0	0	0	0	7.9364	0	156	355.60495	181	382.11111	45	21.265547	1.944134	2.081929	0.216851	2,144	5.280788	26.921583	23	2.525266	0.207219	227.39613	116.10177	144.36426	61.333332	9,347	14,261.889	23.255648	10	9,774	22,260	147.86208	100	1,388	101	24.35832	4.910092	1.839855	594	275	9.482759	1.191439	16.445707	9.639111	7.957065	4.974408	3.711494	2.164296	0.567093	0.301222	0.17298	0.08727	0.047583	0.026076	1,712.4952	146.42513	3.490593	1,260	0.903667	7.5	2.888889	2.1875	1.982222	1.145833	0.773878	0.635417	0.505165	0.261875	0.127742	0.234375	0.062802	0.048611	0.046098	0.025463	0.015478	0.012968	0.011226	0.008184	0.009826	0.465204	8,150	68.550339	116.10177	88.766975	14.416667	20	18	0	0	30	0	0	0	0	11	0	0	0	0	0	0	0	0	0	1,696.4775	1,710.5565	1,696.3615	2,137.5032	2,248.9287	1.852571	1.841204	1.852556	1.463661	1.388756	12	6	1	1.479346	20.93251	14.182455	13.850326	10.410604	9.154707	6.142428	20.43251	13.89378	13.442078	10.148415	8.919999	5.91714	0.704569	0.434181	0.292219	0.178042	0.114359	0.071291	3.929064	264.96838	22.642757	9.939429	9.639097	7.760554	0.588711	0.320862	0.178222	0.107435	63.361111	0	0	0	4	0	0	29	32	22	23	4	3	0.75	1.333333	43	-20	0.758621	-1.818182	0.136364	467.77444	7.330051	460.4444	29.260067	85.651733	71.038506	18.251945	17.356876	1.91697	0	0	244.29834	5.773128	34.424156	9.441768	0	0	78.387062	51.392601	133.35083	113.64762	24.417303	10.035862	0	6.904104	0	1,238
S1(=O)(=O)CC(Cc2cc3c([nH]cc3)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_1239	null	5.560668	441.60611	2.2492	2	3	6	31	0	4	4	95.150002	69.000999	122.3577	57.455002	1	0	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	0	1	0	0	3	0	4	0	9	3	0	3	2	1	0	0	1	0	0	1	0	0	0	0	0	1	2	0	0	0	0	0	0	0	1	0	0	15.1739	0	9.5918	0	36.0769	4.5349	0	9.1817	4.6942	1.8448	0	0	5.1073	0	0	5.1149	0	0	0	0	0	17.526199	35.1576	0	0	0	0	0	0	0	-2.2172	0	0	5.058	0	2.3979	0	4.0085	1.5116	0	3.0606	2.3471	1.8448	0	0	5.1073	0	0	5.1149	0	0	0	0	0	17.526199	17.5788	0	0	0	0	0	0	0	-2.2172	0	0	170	345.02368	198	300.46155	48	21.958694	1.86	2.030628	0.213401	2,901	6.238709	29.198229	26	2.927457	0.236564	3,025.6716	123.84222	161.60387	64.666664	12,616	18,013.309	30.961498	12	13,253	26,814.924	187.16129	133	1,679	116	36.94664	5.750115	4.931909	787	364	11.741936	2.024974	18.804798	11.645734	10.77338	7.070337	5.179925	3.404279	0.606606	0.342522	0.211243	0.114038	0.068157	0.03913	2,343.77	188.0511	5.204356	1,044	1.027565	9.5	4	2.694444	2.163889	1.128611	0.779546	0.630208	0.58553	0.377508	0.123153	0.279412	0.078431	0.056134	0.050323	0.027527	0.019489	0.015005	0.014638	0.010786	0.004737	0.551745	13,551	72.587143	123.84222	98.651764	15.777778	9	37	11	0	0	0	12	6	0	0	0	0	0	0	0	0	0	0	0	2,406.509	2,468.998	2,406.6768	2,810.5745	2,852.3977	1.572028	1.527955	1.571922	1.345062	1.325892	15	8	0.875	1.311681	22.475405	15.458658	16.276743	11.919092	9.712642	7.616027	22.225405	14.605104	14.990512	11.104317	8.682612	6.3044	0.716949	0.429562	0.293932	0.179102	0.114245	0.076883	4.151338	281.47189	24.619093	10.007587	10.531884	7.947669	0.60626	0.331367	0.168373	0.09812	68.555557	0	0	1	3	0	0	31	34	21	22	4	3	0.75	1.333333	41	-19	0.677419	-1.809524	0.142857	548.58398	1.780932	546.80304	49.186646	75.817322	93.218689	10.921895	9.895092	0	4.298225	0	305.24609	24.192556	0	33.795429	0	0	65.23716	38.184753	169.86356	163.6758	10.746737	10.035862	8.188327	0	24.663788	1,239
FC(F)(F)Oc1cc(ccc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1	BACE_1240	null	5.559091	442.3873	6.2942	5	0	4	32	0	1	5	75.300003	86.002998	109.2157	51.733002	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	1	0	1	0	10	0	1	8	0	2	0	1	0	0	0	0	0	1	0	0	0	0	0	4	0	0	0	3	0	0	0	0	0	3.4875	0	1.4339	0	29.962799	0	0.9651	11.9614	0	-4.5949	0	8.8533	0	0	0	0	0	6.1818	0	0	0	0	0	27.9666	0	0	0	42.212898	0	0	0	0	0	3.4875	0	1.4339	0	2.9963	0	0.9651	1.4952	0	-2.2975	0	8.8533	0	0	0	0	0	6.1818	0	0	0	0	0	6.9916	0	0	0	14.071	0	0	0	0	0	182	596	220	566	57	23.750454	1.939394	2.100555	0.205194	2,801	5.647177	29.188454	30	2.870657	0.205482	704.35004	137.7285	164.59482	73.5	12,282	23,931	30.566406	13	12,919	48,175	175.0625	122	1,698	126	48.967262	4.650561	6.02523	761	348	10.875	1.578125	16.77206	9.625492	7.349715	5.408292	3.884246	2.484324	0.524127	0.267375	0.133631	0.073085	0.037349	0.018821	1,983.6951	202.94202	3.598402	6,120	0.802124	9.5	4.222222	2.722222	2.561111	1.548889	1.086576	0.683213	0.339388	0.389691	0.236198	0.263889	0.076768	0.047758	0.043409	0.026705	0.021305	0.016267	0.009427	0.01299	0.008436	0.518518	11,788	80.29467	137.7285	98.147095	18.75	2	44	0	66	0	0	44	0	108	0	0	0	0	0	0	6	0	0	0	2,119.9524	2,122.9346	2,117.1746	2,983.1501	3,196.5176	1.756832	1.754929	1.758327	1.309724	1.235943	14	7	1	1.335546	22.509861	15.270937	15.267936	12.017907	10.466908	8.273588	22.509861	15.270937	15.267936	12.017907	10.466908	7.947125	0.703433	0.424193	0.277599	0.162404	0.100643	0.062576	4.080452	323.48685	23.560057	9.121504	7.939786	6.715724	0.599926	0.336439	0.193529	0.118758	86	0	0	1	4	0	0	32	36	24	28	5	1	0.2	5	55	-27	0.75	-2.25	0.041667	440.69507	0	440.69507	32.383957	79.978546	20.071724	38.755592	18.911983	74.31617	0	0	176.27711	29.003626	22.605011	9.706819	0	54.055416	25.739992	63.972637	17.986147	189.50681	14.250296	0	9.75903	0	4.109308	1,240
Clc1cc2CC(N=C(NC(Cc3ccccc3)C(=O)[O-])c2cc1)(C)C	BACE_1242	null	5.546682	355.83801	3.6331	1	0	5	25	0	1	3	64.519997	61.195999	96.578201	44.756001	1	0	1	0	1	1	1	1	0	1	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	2	0	2	0	8	1	2	4	0	1	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	8.9695	0	4.238	0	27.2414	0.2088	1.1643	8.3879	0	1.0522	0	0	0	0	5.2446	0	0	7.1233	0	0	0	0	0	0	0	14.2749	19.3221	0	0	0	0	7.7123	0	4.4847	0	2.119	0	3.4052	0.2088	0.5822	2.097	0	1.0522	0	0	0	0	5.2446	0	0	7.1233	0	0	0	0	0	0	0	14.2749	19.3221	0	0	0	0	7.7123	0	132	316.60495	152	318.11111	38	17.394346	1.840491	2.00526	0.239771	1,474	4.913333	23.858641	19	2.56721	0.226691	431.92593	92.459633	118.7906	53.333332	6,297	9,858.2227	18.876801	9	6,383	15,243.556	117.92	82	898	85	27.303236	4.655274	2.814402	493	233	9.32	1.2128	14.252041	8.23942	6.956772	4.238057	3.126199	1.821007	0.570082	0.305164	0.178379	0.090171	0.049622	0.02678	1,196.0476	79.952805	3.754315	210	0.915491	7	2.666667	2.0625	1.84	1.1875	0.813061	0.470486	0.262535	0.126875	0.074074	0.259259	0.068376	0.054276	0.051111	0.032095	0.021396	0.015177	0.011415	0.007049	0.00823	0.520154	5,362	56.577469	92.459633	76.148102	12.916667	2	16	0	0	12	0	2	0	0	18	0	0	0	0	0	0	0	0	0	1,202.9944	1,214.5446	1,202.83	1,485.6781	1,552.6453	2.015794	2.001436	2.015901	1.630617	1.557757	12	6	1	1.657218	18.526733	12.126812	12.062486	8.709788	7.404956	5.160042	18.026733	11.838137	11.654237	8.4476	7.170249	4.934754	0.721069	0.43845	0.298827	0.179736	0.113813	0.07257	3.560925	208.02013	20.196867	8.642977	8.339078	6.982442	0.592048	0.318683	0.170594	0.106105	59.194443	0	0	0	3	0	0	25	27	16	17	3	2	0.666667	1.5	32	-15	0.64	-1.875	0.125	418.3421	25.13673	393.20538	54.396797	70.167625	40.967651	0	17.356876	1.91697	0	0	233.53619	43.075066	16.485821	0	0	0	78.387062	51.392601	113.84894	98.065376	17.087252	0	0	0	0	1,242
O=C1N(C)C(=N[C@]1(C1CCCCC1)c1cc(NC(=O)CCC)ccc1)N	BACE_1243	null	5.545155	356.46191	3.2144	3	1	5	26	1	1	3	87.790001	58.917999	100.3774	42.999001	1	0	1	0	1	1	1	1	0	1	0	1	0	0	1	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	2	0	7	0	4	1	3	2	0	1	0	1	0	0	1	0	0	1	0	1	0	0	2	0	0	0	0	0	0	0	0	0	0	8.517901	0	20.9739	0	15.1249	1.9735	4.4725	4.6768	0	0.3863	0	9.8155	0	0	5.2832	0	0	7.203	0	3.2289	0	0	33.4884	0	0	0	0	0	0	0	0	0	0	4.2589	0	2.9963	0	3.7812	1.9735	1.4908	2.3384	0	0.3863	0	9.8155	0	0	5.2832	0	0	7.203	0	3.2289	0	0	16.7442	0	0	0	0	0	0	0	0	0	0	136	318	164	329	45	18.087494	1.846154	2.005058	0.235131	1,572	4.836923	24.428003	19	2.622901	0.214724	370.83014	100.04224	124.06089	56	6,596	10,079	21.52071	9	6,537	14,933	120.92308	80	1,064	114	30.643393	6.217383	2.217513	511	244	9.384615	1.35503	15.624773	9.525764	7.314468	5.524727	4.057799	2.356634	0.600953	0.340206	0.182862	0.098656	0.056358	0.028055	1,289.7333	83.019318	3.372208	180	1.020618	6	3.777778	3.173611	1.628889	1.035278	0.755238	0.454011	0.288502	0.129066	0.086014	0.214286	0.094444	0.070525	0.035411	0.022506	0.019875	0.016815	0.013738	0.007592	0.007819	0.495192	5,656	60.523499	100.04224	77.765953	14	24	41	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	1,336.0358	1,337.1395	1,336.2125	1,605.3104	1,677.4629	2.098117	2.096446	2.097852	1.766184	1.695431	12	6	1	1.778628	18.733841	12.485236	11.13561	9.634848	7.862737	5.323203	18.733841	12.485236	11.13561	9.634848	7.862737	5.123219	0.720532	0.445901	0.27839	0.172051	0.109205	0.064851	3.548018	226.75253	20.727041	9	6.542222	7.174745	0.578093	0.354047	0.20144	0.111503	58.916668	0	0	1	2	0	0	26	28	17	17	3	3	1	1	31	-14	0.653846	-1.647059	0.176471	481.91226	0	481.91226	71.89856	28.498562	81.944603	0	12.353073	4.684363	0	0	282.53311	0	48.729717	16.228121	0.447259	0	40.813805	31.747335	251.27271	43.048626	30.107586	3.556777	15.96034	0	0	1,243
O1c2c(cc(cc2)-c2cc(OC(C)C)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_1244	null	5.543027	393.47879	3.4575	4	0	3	29	0	1	4	77.150002	64.001999	111.5035	50.255001	1	0	1	0	1	1	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	5	0	1	0	7	1	2	5	0	2	0	1	0	0	0	0	0	1	0	1	0	0	1	2	0	0	0	0	0	0	0	0	0	21.897301	0	2.2357	0	25.890499	1.653	2.6319	10.9496	0	1.0205	0	9.5906	0	0	0	0	0	6.8212	0	3.0453	0	0	16.912399	17.812799	0	0	0	0	0	0	0	0	0	4.3795	0	2.2357	0	3.6986	1.653	1.316	2.1899	0	0.5102	0	9.5906	0	0	0	0	0	6.8212	0	3.0453	0	0	16.912399	8.9064	0	0	0	0	0	0	0	0	0	164	392	199	428	53	20.284718	1.8125	2.012692	0.222032	2,112	5.201971	26.766191	27	2.672323	0.20859	2,819.6982	119.69567	143.84801	62.5	9,072	14,115	24.608799	13	9,269	22,005	145.65517	102	1,266	116	29.868509	6.222048	2.30757	603	282	9.724138	1.495838	17.52243	9.853724	8.638353	5.339592	4.078389	2.586248	0.604222	0.307929	0.172767	0.079695	0.043854	0.022686	1,537.9714	131.50266	3.376336	1,050	0.923787	9.5	4.444445	3.798611	2.565	1.663889	0.880091	0.614619	0.362072	0.370633	0.197431	0.296875	0.088889	0.071672	0.048396	0.032625	0.021466	0.019207	0.012069	0.015443	0.009872	0.606642	8,228	71.309921	119.69567	85.111	15.25	6	51	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	0	0	1,657.8334	1,658.8628	1,658.1478	2,167.4509	2,278.9668	1.950217	1.949115	1.949881	1.532095	1.464437	12	6	1	1.527905	20.974327	13.610628	13.969442	10.984749	9.525522	7.113725	20.974327	13.610628	13.969442	10.984749	9.525522	6.91374	0.723253	0.425332	0.279389	0.163951	0.102425	0.063429	3.749706	278.16653	22.203125	8.1648	6.738341	6.251175	0.609401	0.347217	0.195608	0.116604	64	0	0	1	3	0	0	29	32	20	22	4	2	0.5	2	42	-20	0.689655	-2	0.1	495.47183	0	495.47183	72.27121	49.363106	45.990231	19.503931	16.265728	10.130377	0	0	281.94727	19.503931	30.791382	9.706819	0.447259	0	25.739992	79.455544	205.68987	92.528381	20.071724	3.556777	7.98017	0	0	1,244
Clc1cc2CC(N=C(NC(Cc3ccsc3)C(=O)[O-])c2cc1)(C)C	BACE_1245	null	5.537602	361.86569	2.9305	1	0	5	24	0	1	3	92.760002	59.028999	93.665497	43.189999	1	0	1	0	1	1	1	1	0	1	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	1	0	2	0	2	0	6	1	2	4	0	1	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	1	0	8.912	0	4.1498	0	19.599501	0.1697	1.0777	8.183	0	1.039	0	0	0	0	5.149	0	0	7.0465	0	0	0	0	0	0	0	14.0044	18.964399	0	0	2.4284	0	7.6557	0	4.456	0	2.0749	0	3.2666	0.1697	0.5388	2.0458	0	1.039	0	0	0	0	5.149	0	0	7.0465	0	0	0	0	0	0	0	14.0044	18.964399	0	0	2.4284	0	7.6557	0	128	299.04938	148	295.11111	35	16.701199	1.834395	2.00548	0.244696	1,304	4.724638	22.963593	19	2.423533	0.226587	357.4353	87.49015	112.08096	51.333332	5,592	8,440.5557	17.472221	9	5,661	12,522.926	108.66666	75	808	70	26.957708	4.580551	2.802969	440	208	8.666667	1.138889	13.505589	7.710825	6.602772	3.975333	2.763768	1.798922	0.562733	0.29657	0.173757	0.08642	0.047651	0.025337	1,063.6857	73.951912	3.546914	175	0.889711	7	2.666667	2.097222	1.723889	1.180556	0.807392	0.411458	0.24363	0.116574	0.037749	0.269231	0.070175	0.059921	0.049254	0.032793	0.022428	0.014695	0.011601	0.007772	0.009437	0.53787	4,563	54.133984	87.49015	78.148102	12.361111	2	16	12	0	12	0	2	12	0	18	0	0	0	11	0	0	0	0	0	1,053.8141	1,074.1118	1,053.65	1,334.1245	1,393.1945	2.048995	2.018838	2.049127	1.62176	1.549935	11	6	0.833333	1.669293	18.17318	12.126812	12.206822	8.993037	6.926261	5.979888	17.319626	11.338137	11.300684	8.1976	6.416122	4.730629	0.721651	0.436082	0.297386	0.178209	0.110623	0.071676	3.473275	197.67157	19.710161	8.318673	8.949504	6.831766	0.595883	0.321545	0.172098	0.107121	57.027779	0	0	1	2	0	0	24	26	15	17	3	1	0.333333	3	33	-16	0.625	-2.133333	0.066667	393.19025	25.13673	368.0535	54.396797	35.847637	62.491962	14.757373	17.356876	1.91697	0	0	206.42262	43.075066	16.485821	0	15.935058	0	35.487076	74.729973	113.84894	76.541061	17.087252	0	0	0	0	1,245
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)\C=C\c1ccccc1)N	BACE_1246	null	5.537602	359.46411	3.6726	2	0	4	27	0	3	4	58.689999	57.250999	109.0473	48.498001	1	0	1	1	1	1	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	2	0	2	2	9	2	2	3	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	8.5581	0	5.0589	7.814	34.031101	3.9784	3.157	8.0224	0	1.0721	0	9.675	0	0	0	0	0	7.2531	0	3.126	0	0	16.1038	0	0	0	0	0	0	0	0	0	0	4.2791	0	2.5295	3.907	3.7812	1.9892	1.5785	2.6741	0	1.0721	0	9.675	0	0	0	0	0	7.2531	0	3.126	0	0	16.1038	0	0	0	0	0	0	0	0	0	0	148	318	177	345	43	19.879253	1.94012	2.088129	0.224285	2,051	5.843305	26.156548	23	2.917493	0.257256	413.86591	100.47572	135.09326	56.5	9,018	13,677	26.139917	10	9,503	21,614	151.92592	110	1,132	112	20.286867	5.225499	1.644617	683	314	11.62963	1.893004	15.799793	9.411462	7.819534	5.760144	3.924396	2.630252	0.585178	0.313715	0.177717	0.101055	0.054505	0.032472	1,638	149.90154	5.026668	648	0.941146	6.5	3.388889	2.486111	1.733889	0.743333	0.500499	0.40625	0.276156	0.240633	0.107336	0.216667	0.082656	0.057817	0.04954	0.022525	0.016683	0.013542	0.010621	0.011459	0.006314	0.481509	9,179	61.103916	100.47572	79.629807	13.25	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,701.7024	1,702.2252	1,701.7867	1,830.2484	1,864.5953	1.519949	1.519536	1.519883	1.428496	1.406406	15	8	0.875	1.267842	19.018297	12.960146	12.25611	10.19265	8.051659	5.354716	19.018297	12.960146	12.25611	9.753818	8.051659	5.275335	0.704381	0.432005	0.278548	0.180626	0.111829	0.066776	3.950423	231.31819	20.280001	9.666865	8.099513	7.26089	0.594312	0.349472	0.183584	0.103691	57.25	1	0	0	3	0	0	27	30	21	21	4	4	1	1	38	-17	0.777778	-1.619048	0.190476	452.89383	0	452.89383	41.438408	89.145798	45.990231	0	17.068171	0	0	0	259.25122	0	40.498199	0	0.447259	0	85.808563	19.017399	167.3221	102.37021	20.071724	9.378205	7.98017	0	0	1,246
s1cc(cc1C(=O)CC)[C@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F	BACE_1250	null	5.522879	422.47531	3.4556	4	0	5	30	1	1	4	116.89	75.585999	112.8905	52.514999	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	1	0	1	0	0	0	2	0	1	0	9	0	3	6	0	1	0	1	0	0	0	0	0	1	1	1	0	0	2	0	0	0	0	1	0	1	0	0	0	7.5832	0	1.881	0	27.323	0	2.8539	7.7084	0	-0.6173	0	9.2048	0	0	0	0	0	6.2131	4.885	2.6693	0	0	31.3634	0	0	0	0	16.5674	0	2.2015	0	0	0	3.7916	0	1.881	0	3.0359	0	0.9513	1.2847	0	-0.6173	0	9.2048	0	0	0	0	0	6.2131	4.885	2.6693	0	0	15.6817	0	0	0	0	16.5674	0	2.2015	0	0	0	164	452.44446	202	450.66666	55	21.383331	1.865285	2.039649	0.216253	2,264	5.204598	27.459305	25	2.669043	0.199086	1,301.7987	125.49153	149.8557	65.5	9,716	16,698	26.386667	12	9,951	28,963.666	150.93333	99	1,558	122	44.105103	6.366599	2.684226	632	296	9.866667	1.408889	16.424959	9.352573	6.943521	5.203656	3.307584	2.14042	0.547499	0.283411	0.141705	0.073291	0.038018	0.019283	1,791.8334	148.33759	3.400103	900	0.850234	7	5.333334	3.388889	2.017222	1.4175	1.125986	0.753543	0.448767	0.23564	0.127946	0.212121	0.108844	0.061616	0.036677	0.026745	0.023458	0.016381	0.010946	0.008727	0.009842	0.505515	8,632	73.648613	125.49153	94.582176	16.194445	30	49	24	26	0	0	7	8	19	0	0	0	9	0	0	0	0	0	0	1,779.5	1,795.1915	1,778.6125	2,032.0323	2,093.854	1.99145	1.973954	1.992147	1.772902	1.730662	13	7	0.857143	1.571535	21.819445	14.833207	13.697228	12.877134	9.633299	7.793779	21.465891	14.379083	13.146364	12.149657	9.082971	6.41431	0.71553	0.43573	0.268293	0.171122	0.104402	0.063508	3.83972	289.78564	23.594385	9.742551	7.221592	7.662316	0.594387	0.376881	0.200868	0.110825	75.583336	0	0	2	2	0	0	30	33	22	22	4	4	1	1	40	-18	0.733333	-1.636364	0.181818	447.0636	0	447.0636	40.088085	53.953518	100.548	18.300581	18.911983	17.775217	1.156237	8.022072	188.30789	0	48.729717	19.148586	18.222477	15.935058	36.045715	46.301258	119.66607	98.015648	20.071724	8.925095	16.002243	0	0	1,250
O1CCC(CC1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(OC)ccc1	BACE_1251	null	5.522879	363.45279	2.7659	4	0	4	27	0	1	4	69.199997	55.584999	106.2777	47.917	1	0	1	0	1	1	1	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	2	0	4	0	8	1	2	4	0	1	0	1	0	0	0	0	0	2	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	7.9093	0	10.7952	0	30.2176	1.9987	4.0912	9.6136	0	0.6197	0	9.8108	0	0	0	0	0	14.6234	0	0	0	0	0	16.5278	0	0	0	0	0	0	0	0	0	3.9547	0	2.6988	0	3.7772	1.9987	2.0456	2.4034	0	0.6197	0	9.8108	0	0	0	0	0	7.3117	0	0	0	0	0	8.2639	0	0	0	0	0	0	0	0	0	146	342	176	362	46	20.166935	1.98773	2.110497	0.222679	1,748	4.980057	25.274431	22	2.629551	0.212762	72.201111	106.33355	130.77827	57.5	7,653	11,843	21.38546	9	7,969	18,822	129.48148	89	1,093	103	21.095457	2.156342	1.896009	551	254	9.407408	1.355281	15.812854	9.370731	7.119807	5.480832	3.880246	2.328675	0.585661	0.312358	0.165577	0.091347	0.050393	0.025312	1,344.1333	123.00834	3.440778	1,080	0.937073	6	3.777778	2.201389	1.531111	1.174167	0.615646	0.482674	0.206365	0.180633	0.110705	0.2	0.087855	0.047856	0.034025	0.024982	0.015391	0.015084	0.007937	0.008602	0.007908	0.441732	6,451	64.228119	106.33355	81.886787	13.75	7	43	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	0	0	1,408.762	1,409.4373	1,408.9146	1,650.2825	1,707.5627	1.859464	1.858612	1.859285	1.620434	1.572565	12	6	1	1.49751	18.85516	13.120159	11.755482	10.388866	8.338207	6.094127	18.85516	13.120159	11.755482	10.388866	8.338207	5.838385	0.698339	0.437339	0.273383	0.173148	0.108288	0.067108	3.740443	245.43245	20.280001	8.788534	7.077505	6.601166	0.581041	0.35651	0.199456	0.119054	55.583332	0	0	1	3	0	0	27	30	23	23	4	4	1	1	42	-19	0.851852	-1.652174	0.173913	455.23846	0	455.23846	56.733643	73.653259	37.12735	6.227583	25.972546	5.065188	0	0	250.45888	19.756201	22.559864	9.706819	0	0	42.899986	48.572056	115.26698	172.87782	27.123116	-3.524382	0	0	0	1,251
s1cc(nc1CC(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1	BACE_1252	null	5.5157	452.5809	3.0646	3	3	10	31	0	2	3	107.07	75.500999	113.4752	52.348999	1	0	1	0	1	1	1	1	0	1	0	0	1	0	1	0	0	0	1	0	0	1	1	0	0	0	0	1	0	1	0	0	0	4	0	4	0	4	2	1	5	0	2	0	0	1	0	1	0	0	0	1	0	0	1	1	0	0	0	0	2	0	1	0	0	0	18.9452	0	11.0944	0	12.023	2.2553	1.2659	8.3324	0	3.8571	0	0	5.2147	0	5.5752	0	0	0	7.5413	0	0	17.1008	15.9138	0	0	0	0	33.847	0	3.2074	0	0	0	4.7363	0	2.7736	0	3.0058	1.1277	1.2659	1.6665	0	1.9286	0	0	5.2147	0	5.5752	0	0	0	7.5413	0	0	17.1008	15.9138	0	0	0	0	16.9235	0	3.2074	0	0	0	164	415.44446	188	366.66666	42	20.572401	1.754717	1.94182	0.220474	2,998	6.447312	29.295664	23	2.906327	0.243657	9,855.417	119.85571	162.61375	68.5	12,477	19,980.666	32.035381	12	12,547	31,138.334	193.41936	138	1,718	125	46.754509	5.545191	2.343376	774	373	12.032258	1.841831	18.543839	10.651249	9.816073	5.472473	3.777864	2.511483	0.598188	0.322765	0.200328	0.0995	0.056386	0.031006	2,717.3333	147.5634	5.913378	90	0.968295	11	3.222222	2.854167	1.688333	1.240278	0.89229	0.781285	0.409218	0.264992	0.294164	0.333333	0.070048	0.067956	0.037519	0.028844	0.021763	0.017756	0.01106	0.009464	0.009489	0.597744	14,336	69.349075	119.85571	95.40094	17.694445	14	29	14	50	0	0	5	17	30	0	0	0	24	0	0	4	0	0	0	2,569.0596	2,588.0503	2,567.3459	3,245.2981	3,429	1.754053	1.741406	1.754826	1.400066	1.329417	15	8	0.875	1.511319	23.164743	14.90907	15.505274	10.313847	8.479963	6.676254	22.81119	14.454946	14.927924	9.218103	7.858148	5.39837	0.735845	0.438029	0.304652	0.177271	0.117286	0.072951	4.125256	267.30914	25.995275	12.192394	13.625362	10.224021	0.599987	0.305127	0.164099	0.093586	77	1	0	1	1	0	0	31	33	14	14	3	3	1	1	25	-11	0.451613	-1.571429	0.214286	570.27246	6.230293	564.04218	70.323097	29.578737	92.797249	11.828049	2.646255	11.360349	4.988153	35.550434	311.20013	18.41943	24.717337	44.992203	0	15.935058	30.917171	16.707212	269.75369	79.707794	28.290257	7.98017	8.188327	0	24.663788	1,252
O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1	BACE_1253	null	5.508638	295.33578	2.3492	3	0	3	22	0	1	3	67.919998	51.084999	83.3983	39.382	1	0	0	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	2	0	0	0	9	0	2	3	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	7.2012	0	0	0	30.294901	0	2.1229	5.7188	0	-0.2771	0	9.1104	0	0	0	0	0	6.2285	0	2.7793	0	0	15.7905	7.4281	0	0	0	0	0	0	0	0	0	3.6006	0	0	0	3.3661	0	1.0614	1.9063	0	-0.2771	0	9.1104	0	0	0	0	0	6.2285	0	2.7793	0	0	15.7905	7.4281	0	0	0	0	0	0	0	0	0	118	310	145	325	40	15.602587	1.87234	2.032382	0.253164	949	4.108225	20.889856	18	2.39198	0.214209	112.07587	80.057938	97.550919	47.5	4,079	6,879	15.049587	8	4,053	11,267	86.272728	55	688	80	21.98049	5.893134	2.382575	361	171	7.772728	1.086777	12.484426	6.928864	5.139109	3.939405	2.595684	1.53016	0.567474	0.288703	0.146832	0.077243	0.040558	0.020402	721.26666	54.511257	2.224437	180	0.866108	5	3.777778	2.673611	1.531111	0.979722	0.525714	0.356789	0.11767	0.025625	0.012346	0.208333	0.107937	0.06684	0.040292	0.027215	0.02022	0.022299	0.011767	0.005125	0.012346	0.510028	2,923	50.749928	80.057938	66.532623	11.75	6	30	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	0	739.625	740.13214	739.73627	915.27319	957.30774	2.327076	2.325591	2.326769	1.938682	1.865004	10	5	1	1.833588	15.742276	10.59139	9.402404	8.758966	6.797988	4.69384	15.742276	10.59139	9.402404	8.758966	6.797988	4.493856	0.715558	0.441308	0.26864	0.171744	0.106219	0.064198	3.210124	183.62608	16.84375	6.857143	4.75	5.25	0.586231	0.374895	0.20599	0.117517	51.083332	0	0	1	2	0	0	22	24	17	17	3	3	1	1	31	-14	0.772727	-1.647059	0.176471	357.21417	0	357.21417	38.311676	71.11351	45.990231	9.751966	14.999329	5.065188	0	0	171.98227	9.751966	30.791382	9.706819	0.447259	0	60.059982	22.452505	57.883694	134.79692	20.071724	3.271739	7.98017	0	0	1,253
S(=O)(=O)(n1cc(c2c1cccc2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)CCCC	BACE_1254	null	5.508638	564.71552	3.5754	4	3	14	40	0	3	4	122.62	93.251999	153.0145	73.226997	1	0	1	0	1	1	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	0	0	0	0	0	0	1	0	0	2	0	6	0	14	2	1	4	2	0	0	0	1	0	1	0	0	0	0	0	1	1	3	1	0	0	0	0	0	0	1	0	0	8.4134	0	15.1661	0	51.647099	2.3751	1.0644	9.4831	3.7271	0	0	0	5.0085	0	5.9257	0	0	0	0	0	2.9162	17.7026	52.7854	8.0399	0	0	0	0	0	0	-2.8102	0	0	4.2067	0	2.5277	0	3.6891	1.1876	1.0644	2.3708	1.8635	0	0	0	5.0085	0	5.9257	0	0	0	0	0	2.9162	17.7026	17.5951	8.0399	0	0	0	0	0	0	-2.8102	0	0	204	501.02368	237	430.92307	62	28.314802	1.897233	2.029664	0.187929	5,758	7.382052	35.90086	25	3.2191	0.21328	3,309.0632	175.32433	225.62605	85.166664	24,298	37,500.309	50.595001	12	25,088	59,479.539	287.89999	195	3,716	232	53.089516	6.641754	5.439111	1,217	576	14.4	2.02	23.292122	14.217371	10.661778	7.604368	5.215392	3.33448	0.582303	0.330637	0.180708	0.100057	0.055483	0.030592	5,101	320.42914	5.843234	1,044	0.99191	8	4.444445	3.131944	2.615556	1.403056	1.059728	0.725765	0.665431	0.422199	0.292117	0.186047	0.07533	0.050515	0.042186	0.022271	0.016821	0.012096	0.010909	0.006921	0.005216	0.423096	30,554	94.832603	175.32433	128.81276	21.527779	16	88	15	0	0	0	86	29	0	0	0	0	0	0	0	0	0	0	0	4,571.1055	4,781.5356	4,571.7246	6,049.7515	6,196.5923	1.722745	1.65208	1.72251	1.310914	1.276871	19	10	0.9	1.377174	28.786959	20.139145	18.442934	15.036173	12.011911	9.020981	28.536959	19.318029	17.138247	13.957767	10.98223	7.772027	0.713424	0.449257	0.290479	0.183655	0.116832	0.074731	4.843342	390.80212	33.394173	16.538063	14.2296	13.806873	0.571042	0.332258	0.179309	0.10554	92.805557	0	0	1	3	0	0	40	43	21	23	4	2	0.5	2	44	-21	0.525	-2	0.095238	700.38922	1.780932	698.60828	61.830448	128.40863	113.07536	20.673861	7.98065	5.065188	4.298225	0	359.05688	28.171394	17.938335	5.153266	33.795429	0	100.55506	36.999935	160.31242	253.03517	23.654478	0.230159	15.87979	0	24.663788	1,254
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccc(OC)cc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C	BACE_1255	null	5.508638	722.89063	3.6746	7	4	11	51	0	5	4	171.75	125.085	195.2789	86.883003	1	0	1	0	1	1	1	1	0	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	1	0	0	7	0	4	0	11	6	3	7	0	0	0	0	0	0	3	0	0	0	0	1	0	1	5	2	0	0	0	0	0	0	1	0	0	31.0977	0	9.7013	0	41.1003	9.0765	3.9048	14.6282	0	0	0	0	0	0	18.1098	0	0	0	0	3.0055	0	18.7715	90.644897	18.2358	0	0	0	0	0	0	-2.9474	0	0	4.4425	0	2.4253	0	3.7364	1.5127	1.3016	2.0897	0	0	0	0	0	0	6.0366	0	0	0	0	3.0055	0	18.7715	18.129	9.1179	0	0	0	0	0	0	-2.9474	0	0	262	686.02368	303	582.76923	86	33.925648	1.763689	1.944897	0.171686	9,917	7.778039	42.608868	32	3.331247	0.174223	20,927,626	260.04395	303.10394	110.66666	40,839	65,046.922	67.535561	19	41,292	104,093.7	388.90195	290	5,044	294	85.72982	7.036642	5.523406	1,627	785	15.392157	2.28912	30.602654	17.716127	14.54845	9.42207	6.004357	3.775758	0.600052	0.328076	0.188941	0.09918	0.051762	0.028177	7,555.8291	375.12552	4.314595	2,952	0.984229	13.5	6.888889	3.5625	3.417778	2.902778	1.852245	1.395833	1.343663	0.992832	0.767273	0.25	0.089466	0.041424	0.037558	0.027911	0.016538	0.01173	0.012327	0.009734	0.008077	0.496688	54,302	130.32407	260.04395	160.62729	28.777779	45	230	25	0	0	0	252	56	0	0	0	0	0	0	0	0	0	0	0	8,258.3955	8,402.9688	8,259.7383	10,761.283	11,185.893	1.927177	1.897717	1.926862	1.486693	1.42815	21	11	0.909091	1.607335	37.707088	24.959146	24.384644	18.544125	13.888247	10.331728	37.457088	24.064808	22.973961	17.743259	13.466652	10.040208	0.734453	0.445645	0.298363	0.186771	0.116092	0.074927	5.169625	574.87329	44.217785	20.601479	15.876057	17.861797	0.592227	0.333231	0.162507	0.093071	124.63889	0	0	0	3	0	1	51	54	27	29	4	2	0.5	2	56	-27	0.529412	-2	0.074074	920.77917	0	920.77917	116.20731	111.24863	159.27368	9.751966	12.653861	9.749552	0	0	501.8942	36.394699	60.594009	13.558003	33.175568	0	92.702881	52.474113	313.11621	256.87454	30.337746	0	31.551424	0	0	1,255
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1cccnc1)c1cc(F)ccc1	BACE_1256	null	5.508638	525.65802	2.0653	3	0	6	37	0	4	5	75.559998	84.834999	139.97701	65.753998	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	1	0	0	1	1	0	0	0	1	0	0	1	0	0	3	0	5	0	12	2	0	5	0	1	0	0	0	0	0	0	1	0	1	2	0	0	2	1	0	0	0	1	0	0	1	0	0	14.5458	0	14.4754	0	42.1661	4.1161	0	10.0488	0	1.0547	0	0	0	0	0	0	4	0	6.016	6.8007	0	0	36.102402	9.1787	0	0	0	17.972099	0	0	-3.1984	0	0	4.8486	0	2.8951	0	3.5138	2.0581	0	2.0098	0	1.0547	0	0	0	0	0	0	4	0	6.016	3.4003	0	0	18.051201	9.1787	0	0	0	17.972099	0	0	-3.1984	0	0	204	493.02368	245	426.38461	65	26.928509	1.913793	2.070515	0.192705	4,286	6.435435	33.199017	31	3.050256	0.202775	1,911.6061	166.87793	200.56302	79.166664	18,571	28,901.23	43.666908	14	19,532	46,917.078	231.67567	157	2,763	196	48.862415	7.075387	5.886802	1,006	463	12.513514	1.903579	21.769894	13.279106	11.071294	8.066671	6.358368	4.220473	0.588376	0.323881	0.181497	0.098374	0.05529	0.031263	3,194.9333	284.87387	4.088827	6,480	0.971642	10	4.666667	4.798611	3.19	1.972778	1.31932	0.681441	0.62889	0.307508	0.271405	0.243902	0.076503	0.073825	0.046232	0.027786	0.019402	0.012857	0.013102	0.007151	0.007754	0.52076	20,381	93.229927	166.87793	118.6725	19.527779	27	67	11	27	0	0	24	12	25	0	0	0	5	0	0	0	0	0	0	3,416.2202	3,537.8811	3,415.6309	4,821.3926	5,030.6162	1.636235	1.573511	1.636374	1.164971	1.119793	16	8	1	1.312286	26.458532	18.464983	18.397627	14.90756	13.711377	9.840198	26.208532	17.676308	17.146046	13.589122	12.224662	8.252567	0.708339	0.431129	0.281083	0.165721	0.106301	0.063481	4.473076	385.63025	28.951437	12.125219	10.093601	9.487636	0.593037	0.338184	0.195917	0.114439	84.388885	0	0	1	4	0	0	37	41	28	29	5	4	0.8	1.25	54	-25	0.756757	-1.785714	0.142857	625.63586	-3.499548	629.13544	55.76162	82.921692	77.093407	31.595757	2.646255	20.11409	0	17.775217	337.72784	6.252418	9.441768	17.775217	33.795429	-1.239724	25.739992	90.977158	208.89613	207.43602	11.856507	0	2.37307	0	12.331894	1,256
O1CC(N=C(N)C1)(C)c1cc(ccc1)-c1cc(OC)ccc1	BACE_1257	null	5.49485	296.36359	2.2713	3	0	3	22	0	1	3	56.84	46.584999	86.545998	40.417	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	2	0	2	0	8	0	1	4	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	8.0982	0	3.9892	0	29.3472	0	1.8762	9.3538	0	0.8254	0	9.3856	0	0	0	0	0	6.9047	0	0	0	0	0	16.01	0	0	0	0	0	0	0	0	0	4.0491	0	1.9946	0	3.6684	0	1.8762	2.3384	0	0.8254	0	9.3856	0	0	0	0	0	6.9047	0	0	0	0	0	8.005	0	0	0	0	0	0	0	0	0	116	284	136	290	35	15.890269	1.927007	2.059133	0.250862	1,054	4.56277	21.386803	17	2.533771	0.242424	50.049976	76.877853	99.971756	47	4,566	7,282	15.256198	7	4,638	11,577	95.818184	70	568	68	15.516481	2.058081	1.683323	404	190	8.636364	1.305785	12.874076	7.275453	5.682555	3.910973	2.720121	1.410217	0.585185	0.303144	0.167134	0.088886	0.048574	0.02564	802.16669	60.625446	3.372202	216	0.909432	5.5	2.888889	1.5625	1.115556	0.847222	0.326531	0.28125	0.171832	0.08	0.049485	0.229167	0.084967	0.044643	0.035986	0.030258	0.013605	0.014063	0.010739	0.007273	0.008247	0.470701	3,663	48.81876	76.877853	66.410751	11.5	2	24	0	0	0	0	9	0	0	0	0	0	0	0	0	0	0	0	0	814.66669	815.09271	814.77216	982.94714	1,021.8058	2.083267	2.08231	2.08304	1.781967	1.724815	11	6	0.833333	1.610223	15.57914	10.604303	9.680123	8.027343	6.645561	4.071649	15.57914	10.604303	9.680123	8.027343	6.645561	4.071649	0.708143	0.441846	0.284709	0.18244	0.118671	0.07403	3.357066	174.09636	16.84375	7.266436	6.204082	5.563365	0.581764	0.343109	0.182563	0.099343	46.583332	0	0	0	3	0	0	22	24	18	18	3	3	1	1	33	-15	0.818182	-1.666667	0.166667	376.51611	0	376.51611	49.24192	63.103588	37.416058	9.751966	16.265728	5.065188	0	0	195.67168	19.756201	22.559864	0	0	0	42.899986	42.604626	45.565964	181.25404	21.875431	0	0	0	0	1,257
O(C)C1CC(N=C1N)(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1	BACE_1258	null	5.49485	373.4476	2.5532	4	0	5	28	0	2	4	69.730003	59.084999	108.8644	52.088001	1	0	1	0	1	1	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	2	0	1	0	12	1	1	5	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	0	0	7.5753	0	2.3991	0	43.3195	1.1744	1.9186	11.6505	0	0.5997	0	9.942	0	0	0	0	0	7.1665	5.8593	0	0	0	0	16.316601	0	0	0	0	0	0	0	0	0	3.7877	0	2.3991	0	3.61	1.1744	1.9186	2.3301	0	0.5997	0	9.942	0	0	0	0	0	7.1665	5.8593	0	0	0	0	8.1583	0	0	0	0	0	0	0	0	0	150	366	181	384	48	20.860083	1.988166	2.106448	0.218949	1,931	5.108466	26.105637	22	2.686495	0.209972	94.265579	111.78269	137.29358	59.5	8,399	13,465	24.92347	9	8,712	22,128	137.92857	90	1,342	116	19.668987	2.235324	1.851934	591	274	9.785714	1.372449	16.000935	9.195838	6.876418	5.317751	3.620146	2.291364	0.571462	0.29664	0.156282	0.08577	0.045825	0.02412	1,470.1	129.96761	3.125897	1,080	0.88992	6	4	2.201389	1.558333	1.285278	0.724127	0.566893	0.311185	0.161566	0.094684	0.193548	0.090909	0.045862	0.033156	0.027346	0.016457	0.014536	0.009725	0.007025	0.007283	0.438564	7,265	66.764816	111.78269	85.349266	14.25	18	40	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	1,519.6904	1,520.2789	1,519.8572	1,788.4465	1,848.3331	1.911836	1.911162	1.91166	1.673435	1.628645	13	7	0.857143	1.51404	19.562267	13.658164	11.93462	10.754832	8.681253	6.13121	19.562267	13.658164	11.93462	10.754832	8.681253	5.875467	0.698652	0.440586	0.271241	0.173465	0.109889	0.065283	3.823081	257.39304	21.240376	9.427686	7.33507	7.1517	0.575935	0.357786	0.198372	0.114997	59.083332	0	0	1	3	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	453.55771	0	453.55771	43.385555	79.978546	68.382141	31.595757	18.911983	5.065188	0	0	206.23854	19.756201	32.001633	0	0	0	51.479984	41.568829	75.551636	210.91316	22.286268	0	0	0	0	1,258
Clc1cc(-c2cc3c(Oc4c(cc(OC)cc4)C34N=C(OC4)N)cc2)c(F)cc1C	BACE_1259	null	5.493495	424.85199	5.5304	4	0	2	30	0	1	5	66.07	70.697998	111.7039	53.248001	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	0	1	0	2	0	1	0	8	0	1	10	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	3	0	0	0	1	0	0	0	1	0	7.2034	0	1.4881	0	24.7533	0	1.0155	14.9909	0	-0.052	0	8.8841	0	0	0	0	0	6.2211	0	0	0	0	0	22.8915	0	0	0	17.505699	0	0	0	7.6909	0	3.6017	0	1.4881	0	3.0942	0	1.0155	1.4991	0	-0.052	0	8.8841	0	0	0	0	0	6.2211	0	0	0	0	0	7.6305	0	0	0	17.505699	0	0	0	7.6909	0	172	461.60495	213	483.11111	58	22.481943	1.945946	2.115726	0.210903	2,234	5.135632	27.367743	29	2.689246	0.197621	488.02048	128.05029	149.49759	65.833336	9,907	16,454.777	25.328888	13	10,469	28,397.223	148.93333	103	1,378	112	38.050163	6.738071	2.164169	661	300	10	1.333333	16.331146	9.361595	7.355319	5.566657	3.866942	2.525585	0.544372	0.275341	0.141448	0.074222	0.037543	0.018989	1,510.2461	164.18689	2.886706	6,120	0.826023	8	4.888889	2.722222	2.743333	1.444722	1.04576	0.658022	0.485025	0.288125	0.180902	0.235294	0.094017	0.046935	0.048988	0.026754	0.02225	0.016451	0.014265	0.010671	0.01005	0.515626	8,507	75.952171	128.05029	93.998245	15.666667	2	26	0	16	18	0	16	0	25	28	0	0	0	0	0	0	5	0	0	1,702.033	1,715.9447	1,700.8258	2,099.2124	2,187.0999	1.828512	1.81781	1.829401	1.510503	1.456796	13	7	0.857143	1.398118	21.543242	14.696527	14.148342	12.724517	10.364123	8.673311	21.043242	14.407852	13.777551	12.322148	10.16	8.027144	0.701441	0.42376	0.264953	0.164295	0.098641	0.062712	3.883109	303.02283	22.202236	8.634492	6.478414	6.390167	0.601786	0.369226	0.204402	0.126104	70.694443	0	0	1	4	0	0	30	34	24	28	5	1	0.2	5	55	-27	0.8	-2.25	0.041667	426.8476	0	426.8476	42.404644	62.81855	20.071724	29.003626	21.558237	22.792709	0	17.775217	210.4229	29.003626	12.853045	27.482035	0	0	35.487076	74.68325	54.73177	162.9173	19.93047	0	9.75903	0	0	1,259
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(OC1COCC2)N	BACE_1260	null	5.481486	372.8056	1.8644	5	1	3	26	0	2	4	98.830002	61.695999	94.387604	43.632	0	0	1	0	1	1	1	1	0	1	0	1	0	0	1	0	0	1	1	0	0	0	1	1	0	0	0	0	0	0	0	1	0	0	0	3	0	7	1	2	4	0	1	0	1	0	0	1	0	0	1	1	0	0	0	1	2	0	0	0	0	0	0	0	1	0	0	0	6.3893	0	21.777599	0.978	1.7341	6.3258	0	0.5635	0	8.9747	0	0	4.5653	0	0	6.4956	5.2274	0	0	0	14.7844	16.0107	0	0	0	0	0	0	0	6.8875	0	0	0	2.1298	0	3.1111	0.978	0.867	1.5814	0	0.5635	0	8.9747	0	0	4.5653	0	0	6.4956	5.2274	0	0	0	14.7844	8.0053	0	0	0	0	0	0	0	6.8875	0	142	379.60495	170	385.11111	43	19.473787	1.987261	2.114867	0.226608	1,707	5.252308	24.904375	22	2.749322	0.237731	68.782265	98.453049	126.33438	57.333332	7,562	12,531.667	21.076923	9	7,980	21,532.555	131.30769	96	918	104	31.863619	5.382124	1.98099	589	268	10.307693	1.538462	13.81461	8.199181	6.20229	4.58248	3.205995	1.797272	0.531331	0.28273	0.147674	0.080394	0.043918	0.021654	1,328.546	126.01166	4.3608	1,044	0.848191	6.5	3.555556	2.229167	1.400556	0.854444	0.420454	0.401042	0.27766	0.133758	0.114074	0.224138	0.084656	0.051841	0.035912	0.024413	0.014015	0.016042	0.011569	0.00608	0.00671	0.468665	6,823	60.451641	98.453049	82.493126	13.916667	35	66	0	0	33	0	20	0	0	31	0	0	0	0	0	0	0	0	0	1,346.6033	1,358.8748	1,346.4902	1,733.8589	1,825.1642	1.718688	1.707709	1.718696	1.351858	1.285489	13	7	0.857143	1.36387	18.648054	12.853992	12.091608	10.128162	8.313363	6.060335	18.148054	12.565317	11.683359	9.839487	8.146697	5.590517	0.698002	0.433287	0.278175	0.172623	0.111599	0.071673	3.758288	227.16586	19.758524	8.446545	7.428845	6.418894	0.588553	0.349273	0.195072	0.112766	61.694443	0	0	1	3	0	0	26	29	21	23	4	2	0.5	2	44	-21	0.807692	-2	0.095238	392.63718	0	392.63718	38.479172	45.943596	85.945549	20.673861	12.353073	6.601333	4.699446	0	177.94113	19.756201	30.791382	25.669889	0	0	44.06707	36.966244	48.807777	138.87656	30.251554	0	9.75903	7.691464	0	1,260
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)NN=3)c2cc1)(C)C	BACE_1262	null	5.47237	395.88531	4.2503	3	2	5	28	0	1	4	85.93	61.862999	113.2004	50.785999	1	0	1	0	1	1	1	1	0	1	0	0	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	1	0	2	0	2	0	8	1	2	5	0	1	0	0	0	0	1	2	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	1	0	9.2828	0	4.9247	0	28.893499	1.1916	2.7486	11.118	0	1.2045	0	0	0	0	5.9786	8.5667	0	7.498	5.8912	0	0	0	14.1491	0	0	0	0	0	0	0	0	7.8933	0	4.6414	0	2.4623	0	3.6117	1.1916	1.3743	2.2236	0	1.2045	0	0	0	0	5.9786	4.2834	0	7.498	5.8912	0	0	0	14.1491	0	0	0	0	0	0	0	0	7.8933	0	152	353.60495	177	382.11111	42	20.572401	1.942197	2.084916	0.220474	1,959	5.18254	26.157619	23	2.520244	0.211202	221.01131	110.31443	137.83768	59.833332	8,573	13,288.333	22.005102	10	8,974	20,998.111	139.92857	96	1,230	96	22.851667	4.632037	1.992633	572	264	9.428572	1.183674	15.791006	9.23251	7.700707	4.803106	3.485424	2.155073	0.563964	0.297823	0.171127	0.08577	0.047746	0.025059	1,570.0333	138.80244	3.531286	1,050	0.893469	7.5	2.888889	2.159722	1.93	1.076389	0.816463	0.614619	0.4863	0.214684	0.122949	0.241935	0.064198	0.051422	0.047073	0.025032	0.01701	0.013658	0.012158	0.008257	0.010246	0.480743	7,353	65.840019	110.31443	86.2211	14.166667	33	19	0	0	40	0	0	0	0	11	0	0	0	0	0	0	0	0	0	1,549.7224	1,563.2607	1,549.6049	1,972.3461	2,081.1309	1.839102	1.827216	1.839095	1.439848	1.362835	12	6	1	1.467897	20.225405	13.682455	13.496772	10.169022	8.453395	6.324926	19.725405	13.39378	13.088524	9.906833	8.218687	5.713555	0.704479	0.432057	0.290856	0.176908	0.112585	0.070538	3.864497	252.7659	21.678993	9.300359	9.88455	7.200801	0.591879	0.322707	0.178915	0.109617	61.861111	0	0	1	3	0	0	28	31	21	22	4	3	0.75	1.333333	41	-19	0.75	-1.809524	0.142857	449.07562	0	449.07562	29.260067	70.167625	87.591904	0	17.356876	1.91697	0	0	242.7822	0	22.258949	25.799721	11.530024	0	78.387062	51.392601	113.84894	92.123314	24.417303	20.071724	0	0	9.246002	1,262
Brc1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccc(OC)cc1	BACE_1263	null	5.47	435.26529	3.6683	3	0	3	27	0	1	4	63.209999	67.751999	100.6739	45.57	1	0	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	1	1	0	2	0	8	0	2	4	0	2	0	1	0	0	0	0	0	2	0	1	0	0	0	1	0	0	0	2	0	0	0	0	1	3.5238	0	1.4286	0	26.389799	0	2.5307	7.3442	0	-2.3908	0	9.2259	0	0	0	0	0	12.2973	0	2.6043	0	0	0	7.4812	0	0	0	34.243801	0	0	0	0	4	3.5238	0	0.7143	0	3.2987	0	1.2654	1.836	0	-1.1954	0	9.2259	0	0	0	0	0	6.1487	0	2.6043	0	0	0	7.4812	0	0	0	17.121901	0	0	0	0	4	152	427.06723	186	415.03705	50	19.473787	1.883721	2.057006	0.226608	1,621	4.618234	24.852255	25	2.476155	0.195224	344.59976	110.09571	128.63127	59.75	7,032	12,267.444	21.632374	11	7,189	21,391.26	120.07407	76	1,190	110	38.669434	5.952216	4.197521	494	230	8.518518	1.20439	14.494148	8.318325	6.501192	4.737855	3.413235	2.152524	0.53682	0.277278	0.14133	0.074029	0.038787	0.019049	1,170.0115	107.07358	2.026638	1,044	0.831833	8	4.444445	3.236111	2.321667	1.382778	1.0678	0.679705	0.368363	0.17375	0.057749	0.266667	0.096618	0.064722	0.045523	0.026592	0.024833	0.01942	0.016016	0.012411	0.01155	0.572801	5,506	66.602165	110.09571	89.772926	14.625	15	28	0	32	0	24	0	0	20	0	9	0	0	0	0	2	0	18	0	1,256.6476	1,276.3356	1,254.4844	1,638.5048	1,741.3618	2.097624	2.07336	2.100154	1.664092	1.578728	11	6	0.833333	1.645981	20.233841	13.431489	13.382236	10.93904	9.287249	7.323776	19.233841	12.854139	12.56574	10.414662	8.798607	6.668674	0.712364	0.428471	0.273168	0.162729	0.099984	0.061747	3.578592	257.13986	20.915264	8.063797	6.317956	6.246536	0.600245	0.354611	0.198202	0.125746	67.75	0	0	1	3	0	0	27	30	21	23	4	2	0.5	2	44	-21	0.777778	-2	0.095238	406.3399	0	406.3399	38.916683	62.533512	27.411821	8.47844	24.706146	5.448194	36.036945	0	202.80815	9.751966	22.559864	45.743763	0.447259	0	64.950592	39.612499	34.991528	152.41103	33.873192	3.271739	0	-1.273525	0	1,263
O=C1N(C)C(=NC1(c1ccccc1)c1ccccc1)N	BACE_1264	null	5.468521	265.30981	2.3656	2	0	2	20	0	0	3	58.689999	45.917999	76.935097	36.91	1	0	0	0	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	10	0	2	2	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	3.6452	0	0	0	33.763	0	2.1305	3.9211	0	-0.2364	0	9.0292	0	0	0	0	0	6.1639	0	2.7672	0	0	15.5666	0	0	0	0	0	0	0	0	0	0	3.6452	0	0	0	3.3763	0	1.0653	1.9606	0	-0.2364	0	9.0292	0	0	0	0	0	6.1639	0	2.7672	0	0	15.5666	0	0	0	0	0	0	0	0	0	0	108	266	133	289	36	14.503975	1.92	2.065141	0.262577	700	3.684211	18.990967	17	2.063865	0.208277	43.462627	70.484528	84.56469	42.5	3,071	5,049	11.7	7	3,067	8,045	70	44	520	50	18.274555	5.769915	2.318102	263	124	6.2	0.84	11.153528	6.405808	4.776633	3.623176	2.442818	1.419212	0.557676	0.291173	0.14927	0.077089	0.040714	0.020568	534.53333	44.251541	1.838571	180	0.873519	4	3.333333	2.611111	1.317778	0.750556	0.354376	0.159722	0	0	0	0.181818	0.104167	0.072531	0.037651	0.022075	0.016108	0.019965	0	0	0	0.454315	1,916	45.794445	70.484528	59.82616	10.25	6	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	551.41071	551.78302	551.47089	643.15454	667.64789	2.369514	2.367967	2.369267	2.055896	1.988132	8	4	1	1.889824	14.164926	9.659537	8.61144	7.940034	6.329879	4.288574	14.164926	9.659537	8.61144	7.940034	6.329879	4.08859	0.708246	0.43907	0.269107	0.168937	0.105498	0.063884	3.045554	162.41975	14.917356	6.011719	4.25	4.483947	0.584854	0.372725	0.216294	0.125547	45.916668	0	0	1	2	0	0	20	22	17	17	3	3	1	1	31	-14	0.85	-1.647059	0.176471	316.17319	0	316.17319	25.618038	79.693512	45.990231	0	14.999329	0	0	0	149.8721	0	30.791382	9.706819	0.447259	0	85.799973	5.29251	45.19006	107.62157	20.071724	3.271739	7.98017	0	0	1,264
O=C(NC1CCC1)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1	BACE_1265	null	5.468521	422.52151	5.256	2	2	6	32	0	0	5	72.940002	67.168999	125.7588	61.091999	0	0	1	0	1	1	1	1	0	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	4	0	14	1	1	7	0	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	10.7581	0	50.789501	1.8142	1.1997	15.3843	0	0	0	9.2116	0	0	5.4225	0	0	0	6.3594	0	3.9243	0	15.9275	0	0	0	0	0	0	0	0	0	0	0	0	2.6895	0	3.6278	1.8142	1.1997	2.1978	0	0	0	9.2116	0	0	5.4225	0	0	0	6.3594	0	3.9243	0	15.9275	0	0	0	0	0	0	0	0	0	0	172	390	203	431	48	24.849066	2.086957	2.173923	0.200606	3,091	6.231855	29.924988	25	2.956748	0.227193	37.549965	129.93916	167.66397	67	13,797	20,850	36.160156	10	14,927	33,632	193.1875	131	1,990	163	20.741304	5.488403	1.661511	847	382	11.9375	1.886719	17.868708	11.048931	8.288414	5.469505	4.208439	2.607567	0.558397	0.306915	0.165768	0.085461	0.0501	0.026882	2,402.5334	245.79128	4.101101	4,320	0.920744	5.5	3.222222	2.097222	1.481667	1.125833	0.593424	0.392361	0.369126	0.280625	0.139072	0.152778	0.06713	0.043692	0.030868	0.022976	0.012111	0.008174	0.009003	0.00877	0.005151	0.355501	14,244	75.330009	129.93916	96.238998	15.5	39	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,376.1489	2,378.4082	2,376.4929	2,896.4705	3,038.8816	1.564908	1.563442	1.564686	1.289908	1.230965	15	8	0.875	1.198758	21.915638	15.669836	14.025285	11.38327	9.778148	6.805504	21.915638	15.669836	14.025285	11.38327	9.227284	6.502755	0.684864	0.435273	0.280506	0.177864	0.115341	0.070682	4.418469	299.69	23.728395	12.109375	11.328125	8.979251	0.578832	0.337676	0.186247	0.103747	67.166664	0	1	1	3	0	0	32	36	27	27	5	5	1	1	49	-22	0.84375	-1.62963	0.185185	500.92792	0	500.92792	26.908428	132.97301	65.179153	0	5.969287	0	13.584602	7.026261	249.28717	-0.300915	37.570381	9.441768	0	0	73.08934	64.291367	88.261101	183.74956	37.133846	0	7.691464	0	0	1,265