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	ssCH2_Key int64 0 1	tCH_Key int64 0 1	dsCH_Key int64 0 1	aaCH_Key int64 0 1	sssCH_Key int64 0 1	tsC_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	tN_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	dssS_Key int64 0 1	ddssS_Key int64 0 1	sCl_Key int64 0 1	sBr_Key int64 0 1	sCH3_Cnt int64 0 11	ssCH2_Cnt int64 0 25	tCH_Cnt int64 0 1	dsCH_Cnt int64 0 4	aaCH_Cnt int64 0 22	sssCH_Cnt int64 0 14	tsC_Cnt int64 0 2	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	tN_Cnt int64 0 1	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	dssS_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	ssCH2_Sum float64 -0.74 82.7	tCH_Sum int64 0 8	dsCH_Sum float64 0 17.6	aaCH_Sum float64 0 75.9	sssCH_Sum float64 -4.79 25.7	tsC_Sum float64 0 10.4	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	tN_Sum float64 0 12.2	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	dssS_Sum float64 -0.15 0.28	ddssS_Sum float64 -6.37 0	sCl_Sum float64 0 16	sBr_Sum int64 0 5	sCH3_Avg float64 0 5.39	ssCH2_Avg float64 -0.37 3.62	tCH_Avg int64 0 8	dsCH_Avg float64 0 4.59	aaCH_Avg float64 0 4.46	sssCH_Avg float64 -3.57 2.96	tsC_Avg float64 0 5.18	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	tN_Avg float64 0 12.2	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	dssS_Avg float64 -0.15 0.28	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	Balaban centric (BC) int64 0 249	Lopping centric (LC) int64 0 2	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..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 Cl..Cl (STD(Cl Cl)) int64 0 4	Sum of topological distances between Cl..Br (STD(Cl Br)) int64 0 28	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 5 (RNGCNT5) int64 0 3	Ring Count 6 (RNGCNT6) int64 0 5	Ring Count 15 (RNGCNT15) int64 0 1	Ring Count 16 (RNGCNT16) 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	ALOGP8 (ALOGP8) float64 0 28.7	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
O(C)c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccccc1	BACE_1266	null	5.459671	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	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	2	0	0	0	9	0	0	2	3	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	7.2113	0	0	0	30.305	0	0	2.1123	5.6483	0	-0.2999	0	9.126	0	0	0	0	0	0	6.2411	0	2.7791	0	0	15.8418	7.5677	0	0	0	0	0	0	0	0	0	0	3.6056	0	0	0	3.3672	0	0	1.0562	1.8828	0	-0.2999	0	9.126	0	0	0	0	0	0	6.2411	0	2.7791	0	0	15.8418	7.5677	0	0	0	0	0	0	0	0	0	0	118	310	145	325	40	15.602587	1.87234	2.032382	0.253164	921	3.987013	20.72279	18	2.151664	0.205366	107.07941	80.673019	96.946068	47.5	3,959	6,663	13.975206	8	3,925	10,851	83.727272	53	676	68	22.269663	5.928728	2.408102	326	155	7.045455	0.876033	12.484426	6.928864	5.142563	3.919125	2.611582	1.569115	0.567474	0.288703	0.14693	0.076846	0.040178	0.020378	716.59998	54.158566	2.169006	180	0.866108	5	3.555556	2.798611	1.548889	0.979722	0.614014	0.285608	0.032754	0.015625	0	0.208333	0.101587	0.069965	0.039715	0.025121	0.020467	0.0168	0.005459	0.015625	0	0.503074	2,711	51.057938	80.673019	66.532623	0	0	11.75	6	27	0	0	0	0	6	0	0	0	0	0	0	0	0	0	0	0	720.95831	721.46545	721.06964	896.60657	938.64105	2.383178	2.381615	2.382853	1.975063	1.898393	9	5	0.8	1.885867	15.742276	10.59139	9.41431	8.695022	6.839766	4.819269	15.742276	10.59139	9.41431	8.695022	6.839766	4.619285	0.715558	0.441308	0.26898	0.170491	0.105227	0.064157	3.181023	185.13519	16.84375	6.857143	4.75	5.25	0.584716	0.374092	0.210357	0.122561	51.083332	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	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	1,266
S(=O)(=O)(N(c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cc(ccc2)C(F)(F)F)c(cc1)C)c1ccccc1)C	BACE_1267	null	5.459671	626.70892	5.1757	3	3	13	44	0	3	4	111.7	118.169	163.21159	77.712997	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	2	3	0	0	17	2	0	1	7	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	3	0	0	0	0	3	0	0	0	1	0	0	7.462	6.9552	0	0	57.952499	2.0013	0	1.0575	12.6989	0	-3.8812	0	0	4.6329	0	5.8726	0	0	0	0	0	2.8245	0	17.594999	51.421501	0	0	0	0	47.494202	0	0	0	-3.0186	0	0	3.731	2.3184	0	0	3.409	1.0006	0	1.0575	1.8141	0	-3.8812	0	0	4.6329	0	5.8726	0	0	0	0	0	2.8245	0	17.594999	17.140499	0	0	0	0	15.8314	0	0	0	-3.0186	0	0	228	659.02368	262	537.76923	69	30.106562	1.82069	1.982265	0.182251	7,520	7.94926	38.785038	29	3.251808	0.20911	107,017.41	200.92036	255.85083	96.666664	31,616	55,465.77	57.347107	15	32,639	99,485.234	341.81818	234	4,744	236	78.764099	6.660485	5.697212	1,374	653	14.840909	2.257232	24.628498	14.670045	11.296096	7.541647	5.299889	2.954787	0.559739	0.312129	0.168598	0.093107	0.05196	0.028687	6,698.5	383.75949	6.681689	1,296	0.936386	11	5.333334	3.9375	2.675556	1.840278	1.62449	0.696181	0.699421	0.580625	0.429752	0.234043	0.079602	0.057065	0.037684	0.025209	0.023207	0.009945	0.011281	0.008933	0.006612	0.486969	42,892	106.15272	200.92036	139.68121	0	0	25.277779	18	67	17	93	0	0	41	17	165	0	0	48	0	0	6	0	0	0	6,108.3081	6,234.9683	6,104.749	8,002.376	8,391.4893	1.679186	1.648428	1.679759	1.294303	1.235457	19	10	0.9	1.374724	32.157204	21.718874	21.570421	15.550278	13.036754	8.454389	31.907202	20.824537	20.220741	14.814576	12.170626	7.855061	0.725164	0.443075	0.301802	0.182896	0.11932	0.076263	5.042998	445.25067	37.147343	17.121973	15.402805	14.455359	0.590855	0.326259	0.170335	0.094018	117.72222	0	0	4	0	0	44	47	24	24	4	4	1	1	44	-20	0.545455	-1.666667	0.166667	724.13757	1.780932	722.35663	45.809414	162.72861	102.3132	0	66.120422	9.368727	0	0	0	337.79721	18.41943	17.938335	6.779002	87.850845	-0.87756	102.95997	62.377506	113.59451	249.23097	23.654478	0.230159	15.87979	0	26.100143	1,267
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C	BACE_1268	null	5.455932	293.36301	2.4366	3	0	3	22	0	1	3	59.970001	46.751999	87.844002	40.714001	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	3	0	0	0	8	0	0	2	4	0	1	0	1	0	0	0	0	0	0	2	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	11.762	0	0	0	28.701599	0	0	3.6615	8.941	0	0.3951	0	9.1811	0	0	0	0	0	0	13.0113	0	0	0	0	0	7.6026	0	0	0	0	0	0	0	0	0	0	3.9207	0	0	0	3.5877	0	0	1.8308	2.2353	0	0.3951	0	9.1811	0	0	0	0	0	0	6.5056	0	0	0	0	0	7.6026	0	0	0	0	0	0	0	0	0	0	118	282	140	310	35	15.602587	1.87234	2.032382	0.253164	1,052	4.554112	21.350573	18	2.533771	0.242192	130.50287	77.127853	99.928001	46.5	4,542	7,220	15.23967	8	4,585	11,318	95.63636	70	564	68	14.168015	1.880933	1.88587	403	190	8.636364	1.305785	12.998828	7.188209	5.527838	3.906774	2.549361	1.4651	0.590856	0.299509	0.157938	0.08493	0.046352	0.023256	807.13336	61.000813	3.373985	180	0.898526	6	3.333333	2.013889	1.112222	0.882222	0.357642	0.387188	0.193515	0.118133	0.077749	0.25	0.095238	0.05754	0.037074	0.031508	0.014902	0.019359	0.012095	0.010739	0.012958	0.528455	3,656	49.052094	77.127853	65.255753	0	0	11.25	7	26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	803.2738	803.7677	803.37787	966.8714	1,006.532	2.120755	2.119565	2.120517	1.80921	1.746853	11	6	0.833333	1.617998	15.742276	10.514987	9.841415	8.315735	6.377017	4.471892	15.742276	10.514987	9.841415	8.315735	6.377017	4.21615	0.715558	0.438124	0.281183	0.180777	0.115946	0.072692	3.326925	175.58669	16.84375	6.857143	6.204082	5.25	0.591504	0.354954	0.184696	0.105	46.75	0	1	2	0	0	22	24	17	17	3	3	1	1	31	-14	0.772727	-1.647059	0.176471	368.62903	0	368.62903	45.873093	73.653259	27.123116	6.227583	25.972546	5.065188	0	0	0	184.71423	9.751966	22.559864	9.706819	0	0	42.899986	49.979057	81.084541	129.04805	27.123116	-3.524382	0	0	0	1,268
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccc(F)cc1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_1269	null	5.443698	867.9726	4.9735	7	5	20	61	0	6	4	191.62	166.086	223.6701	101.108	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	6	4	0	0	15	6	0	4	9	0	0	0	0	0	0	4	0	0	0	0	0	1	0	1	6	1	0	0	0	3	0	0	0	1	0	0	25.560801	7.3168	0	0	47.992298	6.2295	0	4.5017	12.0158	0	0	0	0	0	0	22.9863	0	0	0	0	0	2.922	0	18.5322	108.7804	9.5195	0	0	0	51.682499	0	0	0	-3.0355	0	0	4.2601	1.8292	0	0	3.1995	1.0383	0	1.1254	1.3351	0	0	0	0	0	0	5.7466	0	0	0	0	0	2.922	0	18.5322	18.1301	9.5195	0	0	0	17.227501	0	0	0	-3.0355	0	0	308	932.02368	351	756.76923	95	39.994072	1.747017	1.926376	0.158126	18,526	10.123497	50.256786	35	3.643474	0.190333	2,470,000,000	311.82806	389.62183	135.66667	76,625	134,065.23	106.0559	22	78,444	239,202.61	607.40985	400	12,652	532	126.81414	7.010888	5.618764	2,510	1,208	19.803278	2.619188	35.045948	20.180174	15.993396	10.330698	6.394514	3.613822	0.574524	0.315315	0.177704	0.096549	0.05075	0.027586	17,164.334	715.75745	7.868527	1,296	0.945946	16.5	8	4.4375	3.88	3	1.692245	1.480903	1.467624	1.0025	0.8844	0.257813	0.088889	0.046711	0.04172	0.030612	0.016591	0.014104	0.013222	0.008642	0.007827	0.518303	130,582	149.77914	311.82806	190.95682	0	0	36.277779	86	311	40	195	0	0	247	59	321	0	0	49	0	0	46	0	0	0	15,694.589	15,880.858	15,691.239	20,897.797	22,048.129	1.686625	1.66843	1.686788	1.274911	1.209594	26	13	1	1.437028	45.267567	29.602682	28.820194	21.552626	16.083519	10.739472	45.017567	28.708344	27.409512	20.75176	15.661925	10.447952	0.737993	0.448568	0.30455	0.193942	0.124301	0.079755	6.161392	678.59723	53.933784	26.021894	22.582609	23.007528	0.592194	0.330714	0.159546	0.086062	165.63889	0	0	4	0	0	61	64	24	24	4	4	1	1	44	-20	0.393443	-1.666667	0.166667	1,052.5912	0	1,052.5912	112.01965	145.56862	195.22806	0	12.653861	21.724886	0	0	53.325649	512.0705	26.642733	78.532349	73.662659	33.175568	0	90.977158	81.346832	298.08005	273.22812	57.414131	0	39.531593	0	0	1,269
S(=O)(=O)(N(c1ccccc1)c1nc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C	BACE_1270	null	5.440094	613.67041	4.5092	4	3	13	43	0	3	4	124.59	117.502	155.955	74.625	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	1	3	0	0	17	2	0	1	6	0	1	0	0	1	0	1	0	0	0	0	1	1	0	1	3	0	0	0	0	3	0	0	0	1	0	0	3.1514	6.7345	0	0	55.749199	1.799	0	0.7302	8.9937	0	-3.9019	0	0	4.5521	0	5.561	0	0	0	0	6.2946	2.5082	0	17.283001	49.616402	0	0	0	0	47.112598	0	0	0	-3.1292	0	0	3.1514	2.2448	0	0	3.2794	0.8995	0	0.7302	1.499	0	-3.9019	0	0	4.5521	0	5.561	0	0	0	0	6.2946	2.5082	0	17.283001	16.538799	0	0	0	0	15.7042	0	0	0	-3.1292	0	0	222	667.02368	254	542.76923	66	29.701097	1.842857	1.995158	0.183491	7,194	7.966777	38.201931	28	3.258002	0.214871	36,013.418	192.97479	249.13036	95.166664	30,322	54,150.848	55.995674	14	31,378	99,176.461	334.60464	229	4,541	227	79.803421	6.377152	5.701275	1,347	639	14.860465	2.288805	23.575712	14.123241	10.677898	7.007772	4.919453	2.697184	0.548272	0.307027	0.164275	0.089843	0.050198	0.027522	6,408.6665	375.41168	6.756691	1,296	0.921081	10.5	4.888889	3.625	2.484444	1.715278	1.338776	0.539931	0.588309	0.54625	0.384349	0.228261	0.075214	0.054924	0.036536	0.024159	0.020284	0.008709	0.010321	0.008955	0.006101	0.467363	41,244	102.70589	192.97479	137.62537	0	0	25.027779	30	84	20	132	0	0	41	17	165	0	0	48	0	0	6	0	0	0	5,770.2886	5,894.9766	5,766.9771	7,868.2539	8,317.0293	1.661166	1.629408	1.661701	1.228712	1.163116	19	10	0.9	1.342958	31.286959	21.308191	21.042915	15.080827	12.654099	8.16393	31.036959	20.413853	19.693235	14.345125	11.787972	7.554781	0.72179	0.443779	0.302973	0.183912	0.120285	0.07709	5.027038	427.43076	36.164654	16.937037	15.644572	14.244699	0.587846	0.322866	0.169313	0.094216	117.05556	0	0	4	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	692.72388	1.780932	690.94293	35.788727	162.72861	111.75497	0	61.116619	4.684363	4.699446	0	7.026261	304.92487	18.41943	17.938335	16.22077	87.850845	-0.87756	102.95997	49.710567	73.075272	249.83598	35.380184	0.230159	15.87979	0	26.100143	1,270
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C	BACE_1271	null	5.431799	692.86462	3.691	6	4	10	49	0	5	4	162.52	119.918	188.8157	84.411003	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	6	4	0	0	12	6	0	3	6	0	0	0	0	0	0	3	0	0	0	0	0	1	0	1	5	1	0	0	0	0	0	0	0	1	0	0	27.3351	9.7066	0	0	44.810902	9.1238	0	3.9028	12.6609	0	0	0	0	0	0	18.0436	0	0	0	0	0	2.9964	0	18.7075	90.125504	10.1694	0	0	0	0	0	0	0	-2.9357	0	0	4.5559	2.4267	0	0	3.7342	1.5206	0	1.3009	2.1102	0	0	0	0	0	0	6.0145	0	0	0	0	0	2.9964	0	18.7075	18.025101	10.1694	0	0	0	0	0	0	0	-2.9357	0	0	252	642.02368	291	546.76923	82	32.827034	1.776435	1.954119	0.174536	8,813	7.494048	41.210518	31	3.213715	0.174215	7,959,248	246.50647	287.47632	105.66666	36,463	57,261.078	59.457726	18	36,994	90,632.922	359.71429	265	4,641	278	81.480103	6.938223	5.50001	1,469	705	14.387755	2.053311	29.271755	17.193071	14.185974	9.105841	5.853486	3.656927	0.597383	0.330636	0.191702	0.100064	0.052263	0.02857	6,774.3008	349.65234	4.314174	2,952	0.991908	12.5	6.444445	3.5	3.186667	2.729167	1.731429	1.284722	1.207861	0.924707	0.69728	0.240385	0.087087	0.042683	0.036212	0.026757	0.015885	0.011269	0.011842	0.009837	0.007924	0.481957	46,381	124.87667	246.50647	153.92082	0	0	27.277779	45	184	25	0	0	0	165	44	0	0	0	0	0	0	0	0	0	0	7,377.1191	7,515.3369	7,378.2651	9,543.876	9,903.248	1.914629	1.883645	1.914325	1.483198	1.426289	19	10	0.9	1.604683	36.129742	24.027294	23.593679	17.725193	13.425934	9.898145	35.879742	23.132957	22.182997	16.924328	13.004338	9.606625	0.73224	0.444865	0.29977	0.185982	0.11611	0.075052	5.047095	545.37805	42.244492	19.715891	15.407768	16.997709	0.59191	0.330311	0.164217	0.094516	119.47222	0	0	3	1	0	49	52	27	29	4	2	0.5	2	56	-27	0.55102	-2	0.074074	879.73822	0	879.73822	103.51368	119.82863	159.27368	0	12.653861	4.684363	0	0	0	479.78403	26.642733	60.594009	13.558003	33.175568	0	118.44287	35.314117	300.42258	229.69919	30.337746	0	31.551424	0	0	1,271
O(C)c1cc(ccc1OC)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C	BACE_1273	null	5.419075	614.72961	4.3816	6	4	17	44	4	4	2	169.13	112.834	166.3329	71.089996	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	7	4	0	0	7	6	0	3	5	0	0	0	0	0	0	3	0	0	0	0	0	0	0	1	4	2	0	0	1	0	0	0	0	0	0	0	32.204399	10.5206	0	0	23.286501	9.6458	0	4.2329	8.736301	0	0	0	0	0	0	18.214001	0	0	0	0	0	0	0	18.487499	69.590897	15.925	0	0	18.6733	0	0	0	0	0	0	0	4.6006	2.6301	0	0	3.3266	1.6076	0	1.411	1.7473	0	0	0	0	0	0	6.0713	0	0	0	0	0	0	0	18.487499	17.397699	7.9625	0	0	18.6733	0	0	0	0	0	0	0	212	618	239	554	66	27.56954	1.692308	1.871201	0.190452	7,495	7.922833	38.724403	21	3.243524	0.206208	7,934,686.5	196.15062	255.54913	98	29,809	51,128	60.576447	15	29,081	84,238	340.68182	223	5,178	272	73.157196	6.737429	2.519044	1,300	649	14.75	2.079546	26.586145	14.774855	11.811217	7.099155	4.633643	2.898158	0.604231	0.32833	0.193627	0.098599	0.055827	0.031848	6,929.8335	135.2681	5.833569	36	0.98499	11.5	5.777778	2.8125	3.075556	1.909722	1.12	1.076389	0.850844	0.639375	0.631772	0.255556	0.094718	0.042614	0.046599	0.027282	0.016232	0.01516	0.01105	0.008304	0.008775	0.517514	41,801	101.67664	196.15062	132.18863	0	0	26.5	47	252	0	0	0	0	273	0	0	0	0	0	0	0	0	0	0	0	6,516.7798	6,523.2192	6,517.9468	8,367.251	8,852.3242	2.453994	2.451547	2.453566	1.930644	1.82844	19	10	0.9	2.143358	32.973961	20.746529	18.884745	14.151241	10.395161	7.553117	32.973961	20.746529	18.884745	14.151241	10.395161	7.553117	0.749408	0.461034	0.309586	0.196545	0.125243	0.083001	4.9202	420.44833	40.175804	20.384842	16.603306	18.613123	0.57868	0.32355	0.156362	0.089019	112.83334	0	0	2	0	0	44	45	12	12	2	2	1	1	22	-10	0.272727	-1.666667	0.166667	854.58533	0	854.58533	116.55602	76.698479	115.76273	19.503931	5.003803	14.81474	0	0	0	506.24561	36.142429	67.373009	6.779002	0	47.400043	68.688614	55.795292	328.97009	166.67436	44.922325	0	31.840132	0	0	1,273
Fc1ccc(F)cc1-c1cc(ccc1)[C@@]1(N=C(N)N(C)C1=O)c1ccncc1	BACE_1274	null	5.419075	378.37469	3.1444	3	0	3	28	1	1	4	71.580002	73.585999	100.3472	48.398998	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	1	0	0	0	11	0	0	2	6	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	2	0	0	0	0	0	0	3.5339	0	0	0	30.813101	0	0	1.7314	6.0966	0	-0.6077	0	9.0861	0	0	0	0	0	0	6.1124	5.4462	2.6273	0	0	15.943	0	0	0	0	32.838799	0	0	0	0	0	0	3.5339	0	0	0	2.8012	0	0	0.8657	1.0161	0	-0.6077	0	9.0861	0	0	0	0	0	0	6.1124	5.4462	2.6273	0	0	15.943	0	0	0	0	16.419399	0	0	0	0	0	0	154	462	189	452	52	20.284718	1.898305	2.063605	0.222032	1,842	4.873016	25.799316	24	2.462087	0.199134	366.53241	114.47349	136.11169	62	8,019	14,804	20.897959	11	8,292	27,865	131.57143	90	1,164	90	45.092319	6.285788	2.665095	530	246	8.785714	1.188776	14.934021	8.53222	6.485444	4.857901	3.307721	1.972696	0.533358	0.275233	0.140988	0.073605	0.038462	0.019532	1,423.4667	125.84488	3.292042	1,080	0.825699	6.5	4.666667	3.361111	2.002222	1.195	0.858095	0.592049	0.361576	0.215008	0.069993	0.209677	0.101449	0.064637	0.039259	0.022981	0.019956	0.016916	0.011664	0.008959	0.006363	0.495497	6,587	68.489037	114.47349	84.683357	0	0	15.5	24	15	0	72	0	0	0	0	17	0	0	0	0	0	5	0	0	0	1,431.4584	1,433.1307	1,429.6945	1,673.7885	1,751.9877	2.011589	2.00974	2.013329	1.769275	1.706367	11	6	0.833333	1.575602	19.88854	13.430395	12.459478	11.175373	9.027765	6.564576	19.88854	13.430395	12.459478	11.175373	9.027765	6.364592	0.710305	0.433239	0.270858	0.169324	0.104974	0.066298	3.695281	264.95575	21.127262	8.554279	6.192409	6.454589	0.595006	0.370473	0.207435	0.121278	73.583336	0	1	3	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	400.46436	0	400.46436	25.618038	71.11351	76.956314	21.84379	18.911983	11.360349	0	0	35.550434	139.10994	0	40.23315	45.257252	0.447259	0	25.739992	58.728821	68.990173	118.38372	31.432074	3.271739	7.98017	0	0	1,274
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccncc1	BACE_1275	null	5.408936	359.37799	3.0237	5	0	2	27	0	1	5	78.959999	58.585999	99.484596	48.280998	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	10	0	0	1	7	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	3.5659	1.6032	0	0	32.7635	0	0	1.1007	13.2833	0	0.1104	0	8.8947	0	0	0	0	0	0	6.284	5.513	0	0	0	0	22.9858	0	0	0	0	0	0	0	0	0	0	3.5659	1.6032	0	0	3.2764	0	0	1.1007	1.8976	0	0.1104	0	8.8947	0	0	0	0	0	0	6.284	5.513	0	0	0	0	7.6619	0	0	0	0	0	0	0	0	0	0	154	406	190	440	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	58.5	7,532	12,605	21.670782	10	8,084	22,238	123.03704	84	1,054	97	22.965643	2.656231	2.009345	552	247	9.148149	1.286694	14.677132	8.589345	6.50997	5.020998	3.555831	2.268984	0.543597	0.277076	0.141521	0.07494	0.038235	0.019067	1,100.9059	132.10414	2.423599	6,120	0.831227	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	83.165504	0	0	13.75	20	54	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	1,263.8096	1,264.4922	1,264.0193	1,603.8977	1,678.215	1.842157	1.841212	1.84186	1.471592	1.41171	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	58.583332	0	1	4	0	0	27	31	24	28	5	1	0.2	5	55	-27	0.888889	-2.25	0.041667	381.83878	0	381.83878	32.383957	62.81855	51.037804	50.847416	18.911983	15.195564	0	0	0	150.64349	29.003626	22.294813	9.706819	0	0	8.579997	63.972637	39.829937	184.44162	14.250296	0	9.75903	0	0	1,275
S(CCC(NC(=O)C(NC(=O)C)C)C(=O)NC(C(O)CC(C(=O)NCCCC)C)CC(C)C)C	BACE_1276	null	5.39794	502.71078	1.3081	6	5	17	34	0	5	0	161.92999	84.999001	136.05119	54.199001	1	1	0	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	7	7	0	0	0	6	0	4	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	1	4	0	0	0	0	0	1	0	0	0	0	0	32.591	20.621201	0	0	0	9.2811	0	6.2169	0	0	0	0	0	0	0	23.892099	0	0	0	0	0	0	0	18.3365	70.775803	0	0	0	0	0	3.5204	0	0	0	0	0	4.6559	2.9459	0	0	0	1.5469	0	1.5542	0	0	0	0	0	0	0	5.973	0	0	0	0	0	0	0	18.3365	17.693899	0	0	0	0	0	3.5204	0	0	0	0	0	150	386.44446	162	326	45	19.303888	1.59375	1.764313	0.227603	3,897	6.946524	31.706678	10	3.23101	0.236604	1,248,286.9	130.98692	183.97452	75	14,628	22,648	41.307957	10	13,377	31,535.666	229.23529	157	2,456	200	54.222385	6.106975	2.242148	875	463	13.617647	2.147059	21.902304	12.248305	9.35817	5.446328	3.471202	2.163216	0.644185	0.371161	0.222814	0.12103	0.070841	0.04006	3,897	-101.04903	6.036379	1	1.113482	8.5	4	2.25	2.16	1.277778	0.897959	0.8125	0.54321	0.4	0.280992	0.257576	0.095238	0.05	0.044082	0.023663	0.017607	0.015931	0.010864	0.009302	0.007395	0.524263	19,567	71.52562	130.98692	106.12133	206	2	20.944445	39	121	27	0	0	0	80	39	0	0	0	0	0	0	0	0	0	0	3,533.0535	3,590.7661	3,533.6609	4,570.9219	4,803.9258	5.698954	5.620866	5.697957	4.413986	4.197173	18	9	1	5.192019	26.612337	16.523582	14.414855	9.732594	6.868229	5.159349	26.258783	15.920029	13.988078	9.453754	6.635072	4.885996	0.772317	0.482425	0.333049	0.210083	0.13541	0.090481	4.157422	268.83414	34.5	19.589966	16.071428	19.878054	0.559104	0.295717	0.143034	0.08232	85	0	0	0	0	0	34	33	0	0	0	0	0	0	0	0	0	0	0	763.59357	0	763.59357	128.32564	16.638498	152.0058	0	0	0	0	0	0	466.62363	16.638498	85.311348	13.558003	17.368519	0	45.672256	38.521496	431.77783	34.493179	40.143448	7.98017	32.128838	0	0	1,276
S(=O)(=O)(C)c1ccc(cc1)-c1ccccc1C1C[NH2+]CC1C(=O)N1CCOCC1c1ccccc1	BACE_1278	null	5.39794	491.6217	1.8142	3	1	5	35	0	4	5	88.669998	78.917999	135.0504	63.998001	1	1	0	0	1	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	0	1	0	0	1	5	0	0	13	3	0	1	5	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	3	1	0	0	0	0	0	0	0	1	0	0	3.2963	13.0422	0	0	49.178101	5.124	0	1.9834	12.3826	0	0	0	0	5.0451	0	0	0	0	0	0	0	4.3318	0	0	49.580799	9.0173	0	0	0	0	0	0	0	-2.5904	0	0	3.2963	2.6084	0	0	3.7829	1.708	0	1.9834	2.4765	0	0	0	0	5.0451	0	0	0	0	0	0	0	4.3318	0	0	16.526899	9.0173	0	0	0	0	0	0	0	-2.5904	0	0	190	439.02368	227	383.61539	59	26.235361	1.990521	2.116115	0.195234	3,757	6.314286	31.815695	28	3.073616	0.210356	426.95081	152.11206	187.20769	73.666664	16,457	25,112.691	36.001633	12	17,486	40,643.23	214.68571	150	2,264	150	39.685249	6.958023	4.901823	938	430	12.285714	1.910204	20.137802	12.76752	10.127698	7.606779	5.243106	3.415719	0.575366	0.327372	0.180852	0.100089	0.054053	0.031052	3,037.2	285.47592	5.141415	6,480	0.982117	6	4.666667	2.618056	1.617778	1.378611	0.940499	0.643282	0.467128	0.335617	0.216719	0.153846	0.083333	0.044374	0.026521	0.0226	0.0165	0.012371	0.009732	0.007805	0.00602	0.377082	17,544	86.18956	152.11206	114.14822	0	0	17.777779	4	58	19	0	0	0	57	25	0	0	0	0	0	0	0	0	0	0	3,031.4434	3,134.7344	3,031.6521	3,586.5398	3,631.9373	1.54055	1.500245	1.54044	1.31856	1.298274	16	8	1	1.264622	24.665638	17.82601	17.105019	13.889332	11.271369	7.864512	24.415638	16.931671	15.717881	13.132622	10.755023	7.121391	0.69759	0.434145	0.280676	0.172798	0.110877	0.067823	4.413056	350.56174	27.081478	12.128632	10.293235	9.384607	0.586837	0.347661	0.19268	0.106677	78.472221	0	1	4	0	0	35	39	29	29	5	5	1	1	53	-24	0.828571	-1.655173	0.172414	570.62189	1.780932	568.84094	41.321293	109.32378	94.381958	0	9.205164	1.16258	0	0	0	315.22711	11.785168	17.938335	34.500389	0	0	94.379974	26.36516	83.163467	272.06161	-2.216191	0	7.98017	0	24.663788	1,278
O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC12CCCc1c2cccc1	BACE_1279	null	5.39794	375.5264	2.5156	1	1	2	28	0	2	5	36.919998	53.084	111.8254	51.330002	0	1	0	0	1	1	0	1	1	0	1	0	0	1	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	9	0	0	9	2	0	1	3	0	1	0	0	1	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	28.980101	0	0	37.064098	4.4944	0	2.3493	9.8787	0	1.8485	0	0	5.3109	0	0	0	0	0	0	0	4.7109	0	0	19.160601	0	0	0	0	0	0	0	0	0	0	0	0	3.22	0	0	4.1182	2.2472	0	2.3493	3.2929	0	1.8485	0	0	5.3109	0	0	0	0	0	0	0	4.7109	0	0	19.160601	0	0	0	0	0	0	0	0	0	0	0	156	285	191	313	50	22.246376	2.140127	2.213364	0.212017	2,051	5.425926	26.502239	25	2.866687	0.229069	11.489125	111.78642	139.06859	58	9,363	12,663	24.892857	9	10,239	18,550	146.5	105	1,162	116	17.850185	6.632701	1.252811	689	305	10.892858	1.630102	16.647627	11.016148	8.95817	7.576464	5.785004	3.773368	0.594558	0.344255	0.194743	0.113082	0.065739	0.038504	1,491.0381	172.9364	4.144224	6,300	1.032764	4.5	4.222222	2.090278	1.422778	0.899722	0.500454	0.31335	0.214656	0.161883	0.085506	0.140625	0.091787	0.041806	0.029641	0.021422	0.015165	0.011606	0.008944	0.007358	0.004275	0.368354	8,523	67.784645	111.78642	84.318008	0	0	13	4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,820.9346	1,822.0237	1,821.1034	2,076.9556	2,146.4927	1.382106	1.381237	1.381972	1.206278	1.166163	14	7	1	1.238374	18.97648	13.777623	12.20721	11.271727	9.538026	6.579716	18.97648	13.777623	12.20721	11.271727	9.538026	6.253254	0.677731	0.430551	0.265374	0.168235	0.108387	0.067239	3.975301	262.39923	19.933594	8.625709	6.76	6.140763	0.581803	0.364492	0.210243	0.113681	53.083332	0	1	4	0	0	28	32	26	28	5	3	0.6	1.666667	53	-25	0.928571	-1.923077	0.115385	491.10995	1.780932	489.32901	46.909069	69.671577	50.582294	0	7.938765	0	0	0	0	316.00824	1.780932	17.938335	0.704958	0	0	77.219978	28.208498	188.24181	144.37148	0	0	7.98017	0	24.663788	1,279
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1ccncc1)c1cc(F)ccc1	BACE_1280	null	5.39794	525.65802	2.0653	3	0	6	37	0	4	5	75.559998	84.834999	139.97701	65.753998	1	1	0	0	1	1	0	0	1	0	1	0	0	0	0	0	0	0	1	0	1	1	0	0	1	1	0	0	0	1	0	0	0	1	0	0	3	5	0	0	12	2	0	0	5	0	1	0	0	0	0	0	0	0	1	0	1	2	0	0	2	1	0	0	0	1	0	0	0	1	0	0	14.554	14.5286	0	0	42.147999	4.1237	0	0	10.1554	0	1.068	0	0	0	0	0	0	0	4	0	5.8144	6.8646	0	0	36.184101	9.1812	0	0	0	17.9844	0	0	0	-3.1794	0	0	4.8513	2.9057	0	0	3.5123	2.0618	0	0	2.0311	0	1.068	0	0	0	0	0	0	0	4	0	5.8144	3.4323	0	0	18.091999	9.1812	0	0	0	17.9844	0	0	0	-3.1794	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	28,963.23	43.666908	14	19,532	47,123.383	231.67567	157	2,763	196	48.706188	7.082756	5.87458	1,006	463	12.513514	1.903579	21.769894	13.279106	11.065482	8.083472	6.372428	4.227707	0.588376	0.323881	0.181401	0.098579	0.055412	0.031316	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	0	0	19.527779	30	70	12	28	0	0	24	12	25	0	0	5	0	0	0	0	0	0	3,416.0298	3,537.6941	3,415.4409	4,821.978	5,031.416	1.636227	1.573507	1.636367	1.164951	1.119765	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	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	0	17.775217	337.72784	6.252418	9.441768	17.775217	33.795429	-1.239724	25.739992	90.977158	213.58049	202.75166	11.856507	0	2.37307	0	12.331894	1,280
Clc1ccc(nc1)C(=O)Nc1cc2c(CCC23N=C(SC3)N)cc1	BACE_1282	null	5.39794	358.84521	3.1747	4	1	2	24	0	1	4	105.67	54.862999	95.130997	43.522999	0	1	0	0	1	0	0	1	1	0	1	0	1	0	0	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	3	0	0	6	0	0	2	5	0	1	0	1	0	0	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	7.3281	0	0	18.443001	0	0	2.1475	9.0227	0	0.8169	0	8.9009	0	0	4.5379	0	0	0	6.4368	5.1937	0	0	0	14.5942	0	0	0	0	0	2.6631	0	0	0	6.8436	0	0	2.4427	0	0	3.0738	0	0	1.0738	1.8045	0	0.8169	0	8.9009	0	0	4.5379	0	0	0	6.4368	5.1937	0	0	0	14.5942	0	0	0	0	0	2.6631	0	0	0	6.8436	0	134	306.04938	161	328.11111	38	18.087494	1.986207	2.124732	0.235131	1,387	5.025363	23.294035	22	2.709148	0.247586	60.555759	87.598244	113.55196	51.333332	6,216	9,366.4443	17.965279	9	6,585	14,604.777	115.58334	84	758	90	24.131256	5.322034	1.928263	536	242	10.083333	1.423611	12.75166	7.601653	5.958008	4.420075	2.842571	2.00582	0.531319	0.281543	0.14895	0.081853	0.043732	0.023879	1,040.8414	106.48332	4.032521	870	0.844628	6.5	3.555556	2.020833	1.298333	0.746944	0.426122	0.420139	0.237111	0.09314	0.131315	0.240741	0.088889	0.05318	0.040573	0.026677	0.017045	0.018267	0.011291	0.005174	0.010943	0.501836	5,363	55.117416	87.598244	79.157646	0	0	11.861111	35	21	19	0	33	0	0	8	0	6	0	0	12	0	0	0	0	0	1,055.4391	1,081.6653	1,055.2902	1,368.0178	1,433.3252	1.749252	1.715816	1.749331	1.365788	1.303604	13	7	0.857143	1.341985	17.587393	12.298079	12.053655	10.290338	7.746035	6.709689	16.733841	11.555281	11.027607	9.36198	7.115575	5.183094	0.697243	0.427973	0.27569	0.17337	0.10947	0.070042	3.623803	203.84267	18.325291	7.526058	7.624174	5.74655	0.597751	0.34955	0.186897	0.111506	54.861111	0	2	2	0	0	24	27	19	22	4	1	0.25	4	43	-21	0.791667	-2.210526	0.052632	350.88345	0	350.88345	30.972517	37.363598	75.941307	10.921895	14.999329	6.601333	4.699446	0	0	169.38402	0	40.498199	15.963071	0	0	52.552155	48.226185	84.335388	60.953518	40.663456	0	0	7.691464	0	1,282
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)CCc1ccccc1)N	BACE_1283	null	5.39794	361.48001	4.1172	2	0	5	27	0	3	4	58.689999	56.250999	107.9307	48.980999	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	4	0	0	9	2	0	2	3	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	8.6501	11.017	0	0	36.019299	4.1487	0	3.2403	9.1266	0	1.1251	0	9.745	0	0	0	0	0	0	7.3341	0	3.1656	0	0	16.2194	0	0	0	0	0	0	0	0	0	0	0	4.3251	2.7542	0	0	4.0021	2.0743	0	1.6201	3.0422	0	1.1251	0	9.745	0	0	0	0	0	0	7.3341	0	3.1656	0	0	16.2194	0	0	0	0	0	0	0	0	0	0	0	148	308	177	332	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	13,389	26.139917	10	9,503	20,703	151.92592	110	1,132	112	20.964048	5.234632	1.626601	683	314	11.62963	1.893004	16.059305	9.707885	8.13603	6.077868	4.187094	2.856185	0.594789	0.323596	0.18491	0.106629	0.058154	0.035262	1,638	149.90154	5.026668	648	0.970788	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	0	0	13.25	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,771.7024	1,772.2252	1,771.7867	1,900.2484	1,934.5953	1.461992	1.461607	1.461931	1.376462	1.35576	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	56.25	1	0	3	0	0	27	30	21	21	4	4	1	1	38	-17	0.777778	-1.619048	0.190476	466.92819	0	466.92819	49.767059	71.968628	45.990231	0	17.645584	0	0	0	0	281.55667	0	40.498199	0	0.447259	0	77.219978	27.923462	191.80113	91.608055	20.071724	9.378205	7.98017	0	0	1,283
s1c(ccc1C(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1	BACE_1284	null	5.396856	465.61938	4.0155	2	3	9	32	0	2	3	94.18	77.084	121.9462	55.437	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	1	0	0	0	0	3	7	0	0	5	3	0	1	5	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	1	0	0	0	0	13.7233	22.4597	0	0	17.079399	4.7116	0	1.3398	9.4046	0	1.9347	0	0	5.5973	0	5.7424	0	0	0	0	0	0	0	17.7295	16.280899	0	0	0	0	34.430901	0	3.7089	0	0	0	0	4.5744	3.2085	0	0	3.4159	1.5705	0	1.3398	1.8809	0	1.9347	0	0	5.5973	0	5.7424	0	0	0	0	0	0	0	17.7295	16.280899	0	0	0	0	17.215401	0	3.7089	0	0	0	0	164	399.44446	189	350.33334	48	21.671013	1.802817	1.968396	0.214813	3,050	6.149194	29.69401	21	2.815928	0.22182	4,704.4854	128.59773	167.42648	70	12,711	19,945	30.210938	11	12,815	30,480	190.625	135	1,780	120	44.824287	5.634917	2.331076	747	359	11.21875	1.544922	19.165539	11.530734	9.369527	6.413479	4.566119	2.817135	0.598923	0.339139	0.195198	0.108703	0.064312	0.034779	2,717.0667	143.07497	5.297388	180	1.017418	9	3.777778	2.340278	1.900556	1.406667	0.857959	0.712691	0.489308	0.283125	0.290489	0.264706	0.078704	0.048756	0.038787	0.029929	0.017159	0.015164	0.011379	0.007652	0.0083	0.512235	13,630	73.517479	128.59773	98.891327	0	0	17.944445	4	14	10	28	0	0	5	15	30	0	0	22	0	0	4	0	0	0	2,578.4346	2,666.8269	2,576.5432	3,238.9346	3,360.3469	1.903812	1.84239	1.904744	1.529395	1.479176	14	7	1	1.621597	23.656307	15.589426	14.98831	11.67001	9.073275	6.938118	23.302753	15.181178	14.361871	10.720043	8.476374	5.718167	0.728211	0.446505	0.299206	0.181696	0.119386	0.075239	4.119984	285.14966	26.977905	12.37526	11.586584	10.433081	0.585628	0.323653	0.172294	0.097374	77.083336	0	1	2	0	0	32	34	17	17	3	3	1	1	31	-14	0.53125	-1.647059	0.176471	601.85327	1.780932	600.07233	71.958458	54.002094	68.80648	0	2.646255	11.360349	2.889888	0	35.550434	354.63934	18.41943	24.717337	35.550434	0	15.935058	25.06081	48.337254	281.57053	88.128052	23.302103	7.98017	8.188327	0	24.663788	1,284
OC(C(NC(=O)C1CC(CCC1)C(NC(=O)C)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C	BACE_1285	null	5.376751	522.74182	3.4806	3	4	12	38	0	4	3	95.040001	81.75	151.94971	67.796997	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	5	7	0	0	9	5	0	2	3	0	1	0	0	1	0	2	0	0	0	0	0	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	24.6973	22.6119	0	0	38.048199	10.2651	0	3.9833	9.6872	0	1.7078	0	0	5.4339	0	13.2771	0	0	0	0	0	0	0	18.5292	36.724201	0	0	0	0	0	0	0	0	0	0	0	4.9395	3.2303	0	0	4.2276	2.053	0	1.9916	3.2291	0	1.7078	0	0	5.4339	0	6.6385	0	0	0	0	0	0	0	18.5292	18.362101	0	0	0	0	0	0	0	0	0	0	0	190	393	215	384	56	25.542213	1.802372	1.95847	0.197866	5,245	7.460882	34.709911	22	3.239014	0.227785	32,567.818	158.92812	212.79257	80.5	21,683	31,065	47.63435	12	21,926	44,702	276.05264	185	3,460	198	38.024963	6.474674	2.011439	1,088	527	13.868421	2.191136	23.873713	14.264325	11.963717	8.060279	5.755255	3.33857	0.628256	0.356608	0.217522	0.124004	0.073785	0.043358	4,737.8335	211.08369	6.18117	216	1.069825	9.5	4.444445	2.6875	1.973333	1.534722	0.817143	0.618056	0.509952	0.425	0.297521	0.2375	0.080808	0.047991	0.035879	0.027904	0.015132	0.011886	0.009807	0.008173	0.005834	0.47508	28,265	86.887436	158.92812	111.30051	0	0	20.25	20	51	0	0	0	0	24	0	0	0	0	0	0	0	0	0	0	0	4,705.0713	4,709.1128	4,705.71	5,675.813	5,937.394	1.718816	1.717312	1.71858	1.424236	1.361478	18	9	1	1.548791	27.708532	18.046551	16.86788	12.437142	9.919344	6.17537	27.708532	18.046551	16.86788	12.437142	9.919344	6.17537	0.729172	0.451164	0.306689	0.191341	0.127171	0.0802	4.682841	347.22821	32.513748	15.851901	14.464286	13.563283	0.581548	0.319774	0.163207	0.08742	81.75	0	0	3	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	768.69598	1.780932	766.9151	97.976837	88.607124	104.76085	0	7.938765	0	0	0	0	469.41245	18.41943	49.434673	0	0	0	93.70079	48.897327	324.09436	151.64662	33.690342	7.98017	16.168497	0	24.663788	1,285
Clc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C	BACE_1288	null	5.372634	623.56781	5.7432	4	4	15	42	4	4	2	150.67	110.056	163.0161	70.085999	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	1	0	5	4	0	0	7	6	0	3	5	0	0	0	0	0	0	3	0	0	0	0	0	0	0	1	4	0	0	0	1	0	0	0	0	0	2	0	24.6961	10.2767	0	0	21.444	9.3109	0	3.7899	6.9958	0	0	0	0	0	0	17.704901	0	0	0	0	0	0	0	18.2589	67.927803	0	0	0	18.407101	0	0	0	0	0	15.3606	0	4.9392	2.5692	0	0	3.0634	1.5518	0	1.2633	1.3992	0	0	0	0	0	0	5.9016	0	0	0	0	0	0	0	18.2589	16.981899	0	0	0	18.407101	0	0	0	0	0	7.6803	0	204	545.2099	229	500.22223	62	26.183245	1.68	1.865279	0.195429	6,579	7.641115	37.297981	21	3.19677	0.208447	5,292,263	184.03145	240.42122	92.666664	26,237	42,964.891	54.789116	15	25,627	67,600.641	313.28571	207	4,464	250	72.90535	6.643519	2.527507	1,191	593	14.119047	2.035147	24.525578	13.928074	11.365623	6.629184	4.32422	2.668639	0.583942	0.323909	0.192638	0.097488	0.054737	0.03177	6,126.1665	125.20862	5.759192	36	0.971726	11.5	5.555556	3.0625	2.755556	1.784722	1.12	1.076389	0.850844	0.609375	0.635853	0.267442	0.094162	0.049395	0.044444	0.027457	0.016716	0.0156	0.011498	0.008348	0.009634	0.535062	35,500	96.63884	184.03145	129.85271	0	0	24.333334	47	170	0	0	78	0	136	0	0	128	0	0	0	0	0	0	4	0	5,735.6377	5,776.9634	5,735.3691	7,190.272	7,562.2798	2.424027	2.410342	2.424023	1.943732	1.849295	18	9	1	2.126187	32.55975	20.247869	19.313358	13.940208	10.771296	7.229469	31.55975	19.670519	18.534319	13.346092	9.99436	6.899526	0.751423	0.457454	0.314141	0.196266	0.126511	0.082137	4.779748	394.75577	39.091873	19.543762	16.87849	18.190529	0.585856	0.316971	0.151819	0.085653	110.05556	0	0	2	0	0	42	43	12	12	2	2	1	1	22	-10	0.285714	-1.666667	0.166667	791.46716	0	791.46716	91.168747	76.698479	115.76273	0	5.003803	8.518303	0	0	0	494.31509	16.638498	67.373009	6.779002	0	47.400043	122.50277	55.795292	303.14224	105.20422	34.79195	0	31.840132	0	0	1,288
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2nccc(c2)C(C)C)C1O	BACE_1289	null	5.366531	484.427	1.8108	4	3	6	29	0	4	3	112.48	70.334	114.2923	52.421001	1	1	0	0	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	1	0	1	2	4	0	0	6	4	0	0	5	0	0	0	0	1	0	0	0	0	0	0	1	0	0	2	2	0	0	0	0	0	0	0	0	1	0	1	9.5682	8.7564	0	0	21.7218	6.1441	0	0	10.6995	0	0	0	0	4.8287	0	0	0	0	0	0	6.7496	0	0	30.2456	34.249001	0	0	0	0	0	0	0	0	-2.3178	0	4	4.7841	2.1891	0	0	3.6203	1.536	0	0	2.1399	0	0	0	0	4.8287	0	0	0	0	0	0	6.7496	0	0	15.1228	17.1245	0	0	0	0	0	0	0	0	-2.3178	0	4	152	344.09088	175	276.49857	45	19.591572	1.784615	1.965156	0.225926	2,422	5.965517	27.581793	21	2.927837	0.24148	2,796.0464	111.20231	147.84195	61.416668	10,182	15,321.433	28.109394	11	10,309	23,249.482	167.03448	118	1,422	114	43.972157	5.598075	4.974135	699	334	11.517241	1.947681	16.922489	10.450812	8.944705	6.152442	4.581678	2.823224	0.583534	0.337123	0.198771	0.113934	0.068383	0.040332	1,990.3334	115.29482	4.899945	216	1.011369	8.5	3.777778	2.5	2.151111	1.041667	0.794286	0.598958	0.505669	0.2625	0.107336	0.274194	0.083951	0.055556	0.055157	0.027412	0.020902	0.015358	0.014448	0.009375	0.005111	0.556352	10,823	65.702438	111.20231	101.82607	0	0	15.402778	3	52	9	0	0	19	38	14	0	0	26	0	0	7	0	0	0	0	1,978.925	2,067.3704	1,978.502	2,414.8979	2,450.1118	1.87389	1.790048	1.874154	1.540364	1.520755	15	8	0.875	1.542836	22.431435	15.073571	15.462976	11.790949	9.40385	6.84486	21.181435	13.642668	13.435164	10.171436	7.87382	5.609016	0.730394	0.440086	0.298559	0.18836	0.11752	0.080129	3.926722	247.93672	24.912706	10.9327	10.173179	9.391832	0.599343	0.332361	0.161738	0.094252	69.888885	0	0	3	0	0	29	31	18	18	3	3	1	1	33	-15	0.62069	-1.666667	0.166667	514.56671	1.780932	512.78583	37.188885	57.625732	111.42602	10.921895	5.29251	5.448194	4.988153	0	0	281.67535	34.805656	9.441768	33.795429	0	0	29.191444	72.715393	141.38721	141.44266	10.746737	0	16.376654	0	24.663788	1,289
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C#C	BACE_1290	null	5.364919	447.5611	3.7306	2	4	8	31	0	2	3	94.18	78.250999	111.8727	52.276001	1	1	1	0	1	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	7	1	0	5	2	1	1	5	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	1	0	0	0	0	3.7198	21.329399	7	0	15.3907	2.2152	4.1035	1.2577	7.6374	0	1.691	0	0	5.327	0	5.6026	0	0	0	0	0	0	0	17.347099	16.0114	0	0	0	0	33.964298	0	3.0852	0	0	0	0	3.7198	3.0471	7	0	3.0781	1.1076	4.1035	1.2577	1.5275	0	1.691	0	0	5.327	0	5.6026	0	0	0	0	0	0	0	17.347099	16.0114	0	0	0	0	16.9821	0	3.0852	0	0	0	0	158	413.44446	182	362.66666	46	21.265547	1.832512	1.985728	0.216851	2,795	6.010753	28.924995	20	2.81611	0.223682	1,950.5874	122.74699	160.4781	68	11,696	19,513.666	28.247658	10	11,824	32,186.666	180.32259	127	1,653	126	46.051907	5.59341	2.346483	720	345	11.129032	1.496358	17.665539	10.612954	8.356781	5.983784	4.308407	2.645423	0.569856	0.321605	0.181669	0.104979	0.062441	0.033916	2,490.9333	135.26888	5.178996	180	0.964814	8.5	3.333333	2.3125	1.775556	1.24	0.73551	0.690122	0.444208	0.243125	0.290489	0.257576	0.072464	0.050272	0.037778	0.026957	0.015649	0.015685	0.010834	0.006946	0.008803	0.49416	12,216	70.732315	122.74699	97.114014	0	0	17.444445	4	14	10	28	0	0	5	15	30	0	0	22	0	0	4	0	0	0	2,396.2261	2,428.7341	2,394.427	2,972.1753	3,116.4414	1.862948	1.83751	1.863881	1.516276	1.451976	14	7	1	1.612402	22.786064	15.262624	14.167123	11.184155	8.926901	6.733104	22.43251	14.808499	13.632048	10.422626	8.300209	5.574764	0.723629	0.448742	0.296349	0.182853	0.120293	0.076367	4.069246	272.17407	25.995275	12.192394	11.376604	10.224021	0.578559	0.324982	0.177456	0.100259	78.25	0	1	2	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	549.75458	15.818947	533.93561	53.039043	45.422096	79.568642	7.378686	4.113608	11.360349	1.444944	14.038015	35.550434	297.83878	18.41943	24.717337	35.550434	0	29.973072	4.449362	41.449295	242.93321	88.128052	23.302103	7.98017	8.188327	0	24.663788	1,290
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1onc(c1)C(C)(C)C	BACE_1291	null	5.350957	464.56839	3.4068	4	3	9	33	0	2	3	91.970001	81.667999	118.4143	53.292999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	0	1	0	0	1	0	0	0	0	0	0	4	7	0	0	4	2	0	1	5	0	2	0	0	1	0	1	0	0	0	0	1	0	0	1	1	0	1	0	0	2	0	0	0	0	0	0	18.619301	21.747999	0	0	12.5033	2.3061	0	1.3118	8.321	0	3.2733	0	0	5.4528	0	5.7154	0	0	0	0	6.855	0	0	17.7355	16.303301	0	8.933	0	0	34.484798	0	0	0	0	0	0	4.6548	3.1069	0	0	3.1258	1.1531	0	1.3118	1.6642	0	1.6366	0	0	5.4528	0	5.7154	0	0	0	0	6.855	0	0	17.7355	16.303301	0	8.933	0	0	17.242399	0	0	0	0	0	0	172	459	198	420	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	73.5	13,734	22,801	31.64922	12	13,810	37,196	200.42424	142	1,928	117	50.528156	5.644518	2.353002	774	373	11.30303	1.58494	19.958052	11.706082	10.339214	6.496237	4.529362	2.77097	0.604789	0.334459	0.20273	0.106496	0.062046	0.032988	2,945.2	150.5239	5.410927	180	1.003379	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	97.975067	0	0	19.25	16	42	0	52	0	0	20	0	52	0	0	0	0	0	4	0	0	0	2,884.8809	2,888.3	2,883.0461	3,581.3835	3,783.2749	1.865088	1.863049	1.865857	1.512826	1.437001	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	81.666664	0	1	2	0	0	33	35	17	17	3	3	1	1	31	-14	0.515152	-1.647059	0.176471	623.08771	12.586343	610.50134	83.956215	37.873695	80.678291	10.805411	2.646255	11.360349	10.360045	0	35.550434	349.85699	29.22484	24.717337	35.550434	0	0	47.238342	32.869297	303.07205	80.909103	28.838495	7.815672	8.188327	0	24.663788	1,291
S(=O)(=O)(N(c1cc(ncc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C	BACE_1292	null	5.340084	613.67041	3.9674	4	3	13	43	0	3	4	124.59	117.502	155.64149	74.625	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	1	3	0	0	17	2	0	1	6	0	1	0	0	1	0	1	0	0	0	0	1	1	0	1	3	0	0	0	0	3	0	0	0	1	0	0	3.1953	6.7345	0	0	55.521599	1.799	0	0.7302	9.3671	0	-3.9019	0	0	4.5521	0	5.561	0	0	0	0	6.0738	2.6487	0	17.283001	49.825699	0	0	0	0	47.112598	0	0	0	-3.0765	0	0	3.1953	2.2448	0	0	3.266	0.8995	0	0.7302	1.5612	0	-3.9019	0	0	4.5521	0	5.561	0	0	0	0	6.0738	2.6487	0	17.283001	16.608601	0	0	0	0	15.7042	0	0	0	-3.0765	0	0	222	667.02368	254	540.76923	66	29.701097	1.842857	1.995158	0.183491	7,194	7.966777	38.201931	28	3.258002	0.214871	36,013.418	192.97479	249.13036	95.166664	30,322	54,192.848	55.995674	14	31,378	99,329.078	334.60464	229	4,541	227	79.477615	6.377152	5.701275	1,347	639	14.860465	2.288805	23.575712	14.113175	10.696153	7.052026	4.98503	2.730757	0.548272	0.306808	0.164556	0.090411	0.050868	0.027865	6,408.6665	375.41168	6.756691	1,296	0.920424	10.5	4.888889	3.625	2.484444	1.715278	1.338776	0.539931	0.588309	0.54625	0.384349	0.228261	0.075214	0.054924	0.036536	0.024159	0.020284	0.008709	0.010321	0.008955	0.006101	0.467363	41,244	102.70589	192.97479	137.67123	0	0	25.027779	32	88	22	132	0	0	41	17	165	0	0	48	0	0	6	0	0	0	5,821.5269	5,945.2842	5,818.0767	7,710.752	8,101.8291	1.645958	1.615231	1.646525	1.253997	1.194359	19	10	0.9	1.342958	31.286959	21.308191	21.042915	15.080827	12.654099	8.16393	31.036959	20.413853	19.693235	14.345125	11.787972	7.554781	0.72179	0.443779	0.302973	0.183912	0.120285	0.07709	5.027038	427.43076	36.164654	16.937037	15.644572	14.244699	0.587846	0.322866	0.169313	0.094216	117.05556	0	0	4	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	692.72388	1.780932	690.94293	35.788727	154.14862	122.51713	10.921895	61.116619	9.368727	4.699446	0	0	294.16272	18.41943	27.380104	6.779002	87.850845	-0.87756	94.379974	49.710567	88.681526	249.83598	28.353926	0.230159	15.87979	0	26.100143	1,292
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1c2c(ccc1)cccc2	BACE_1293	null	5.330683	559.73877	5.4284	4	4	14	41	4	4	3	107.53	94.167	162.532	72.958	1	1	0	0	1	1	0	1	1	1	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	5	4	0	0	12	6	0	3	2	2	0	0	0	0	0	3	0	0	0	0	0	0	0	1	3	0	0	0	0	0	0	0	0	0	0	0	25.186501	11.0181	0	0	44.347698	10.2892	0	4.6459	4.6083	4.3809	0	0	0	0	0	18.556299	0	0	0	0	0	0	0	18.502899	55.872601	0	0	0	0	0	0	0	0	0	0	0	5.0373	2.7545	0	0	3.6956	1.7149	0	1.5486	2.3041	2.1904	0	0	0	0	0	6.1854	0	0	0	0	0	0	0	18.502899	18.624201	0	0	0	0	0	0	0	0	0	0	0	202	476	229	460	61	27.451756	1.79562	1.953368	0.19086	6,062	7.392683	36.510277	22	3.196495	0.206922	169,539.19	180.28543	232.40781	87.5	24,954	37,752	49.553837	13	25,119	56,846	295.70731	199	3,965	239	50.968803	6.75523	2.257135	1,189	574	14	1.95122	24.892691	14.634004	11.830206	7.183354	4.934354	2.986734	0.607139	0.340326	0.203969	0.102619	0.057376	0.032821	5,659.9521	234.14769	6.041626	210	1.020977	9	4.666667	2.625	2.586667	1.444444	1.060408	0.9375	0.691358	0.48125	0.474952	0.209302	0.08046	0.043033	0.04172	0.021242	0.016067	0.013587	0.009471	0.006875	0.007421	0.441757	31,821	95.770531	180.28543	120.84776	0	0	22.25	18	62	0	0	0	0	42	0	0	0	0	0	0	0	0	0	0	0	5,343.6665	5,348.6475	5,344.458	6,547.6387	6,871.3179	1.894306	1.892471	1.894017	1.540363	1.466799	18	9	1	1.673267	29.940582	19.544622	17.757318	13.368948	10.487179	7.433919	29.940582	19.544622	17.757318	13.368948	10.487179	7.433919	0.730258	0.454526	0.306161	0.190985	0.121944	0.081691	4.803372	392.87967	35.478638	18.085613	15.522709	15.65007	0.575552	0.317823	0.165214	0.096152	94.166664	0	0	3	0	0	41	43	16	18	3	1	0.333333	3	35	-17	0.390244	-2.125	0.0625	779.97925	12.893872	767.08539	88.789894	111.01847	115.76273	12.893872	4.602582	0	0	0	0	446.91168	16.638498	67.373009	6.779002	0	0	145.90858	25.387955	303.58282	152.36165	30.107586	0	31.840132	0	0	1,293
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC[NH2+]CC1)c1cc(ccc1)C(C)(C)C	BACE_1294	null	5.327902	475.61429	0.7639	2	4	9	34	0	2	3	82.550003	81.667999	127.4442	58.741001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	4	6	0	0	7	2	0	1	5	0	2	0	0	2	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	19.5588	19.049801	0	0	26.9517	2.4929	0	1.3746	10.0146	0	3.934	0	0	11.1766	0	5.8265	0	0	0	0	0	0	0	18.051201	16.504999	0	0	0	0	34.820202	0	0	0	0	0	0	4.8897	3.175	0	0	3.8502	1.2464	0	1.3746	2.0029	0	1.967	0	0	5.5883	0	5.8265	0	0	0	0	0	0	0	18.051201	16.504999	0	0	0	0	17.410101	0	0	0	0	0	0	176	430	202	392	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	74.5	14,720	23,624	32.941177	12	14,802	37,117	208.82353	148	2,068	124	46.830532	5.688506	2.339106	800	386	11.352942	1.588235	20.704884	12.156291	10.648981	6.873822	4.932326	2.938002	0.608967	0.337675	0.204788	0.110868	0.063235	0.036272	3,156.1667	156.69473	5.469247	216	1.013024	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	100.11269	0	0	19.25	16	31	0	52	0	0	5	0	30	0	0	0	0	0	4	0	0	0	3,095.363	3,098.8972	3,093.4456	3,754.3794	3,947.241	1.891848	1.889871	1.892611	1.57235	1.500396	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	312.96967	28.453619	12.417217	11.225083	10.391611	0.59246	0.320014	0.167188	0.093857	81.666664	0	0	3	0	0	34	36	18	18	3	3	1	1	33	-15	0.529412	-1.666667	0.166667	657.47388	24.886183	632.58771	81.147484	46.453693	93.470268	21.32432	7.938765	11.360349	0	0	35.550434	360.22858	20.200361	24.717337	35.550434	0	0	56.657166	27.648426	230.04335	173.85866	23.302103	7.98017	8.188327	0	49.327576	1,294
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1oc(cn1)C(C)(C)C	BACE_1296	null	5.309804	422.48871	2.4716	4	3	9	30	0	2	3	91.970001	75.667999	102.1665	47.787998	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	0	1	0	0	1	0	0	0	0	0	0	4	3	0	0	4	2	0	1	5	0	2	0	0	1	0	1	0	0	0	0	1	0	0	1	1	0	1	0	0	2	0	0	0	0	0	0	18.101801	7.8328	0	0	11.5015	2.1403	0	1.23	7.4728	0	3.1527	0	0	5.0589	0	5.5198	0	0	0	0	6.914	0	0	16.975599	15.8267	0	9.0602	0	0	33.695099	0	0	0	0	0	0	4.5255	2.6109	0	0	2.8754	1.0702	0	1.23	1.4946	0	1.5764	0	0	5.0589	0	5.5198	0	0	0	0	6.914	0	0	16.975599	15.8267	0	9.0602	0	0	16.8475	0	0	0	0	0	0	160	447	186	405	43	19.879253	1.747573	1.93991	0.224285	2,683	6.167816	28.377642	23	2.835592	0.239991	7,891.2271	115.44462	155.05899	67.5	11,210	19,209	28.64889	12	11,282	32,474	178.86667	127	1,556	108	49.316814	5.514751	2.358234	706	339	11.3	1.7	17.836731	10.197156	9.231815	5.399865	3.516064	2.407231	0.594558	0.318661	0.192329	0.096426	0.054093	0.029719	2,426.3	136.01218	5.627578	90	0.955983	10.5	3.888889	2.534722	1.788333	1.284722	0.869614	0.627586	0.458601	0.264992	0.261106	0.328125	0.08642	0.058947	0.041589	0.032942	0.019764	0.016962	0.012739	0.009138	0.009004	0.606625	12,240	67.399109	115.44462	88.883316	0	0	17.75	14	41	0	50	0	0	20	0	52	0	0	0	0	0	4	0	0	0	2,278.9822	2,282.1877	2,277.395	3,024.1663	3,224.4182	1.791533	1.789226	1.792336	1.366039	1.285866	14	7	1	1.532943	22.104084	13.981819	14.360063	9.911751	7.49985	5.756249	22.104084	13.981819	14.360063	9.433197	7.49985	5.265999	0.736803	0.436932	0.299168	0.177985	0.115382	0.071162	4.010596	258.32013	24.523317	11.146543	11.364986	9.111673	0.604788	0.322811	0.162251	0.093668	77.166664	1	1	1	0	0	30	32	14	14	3	3	1	1	25	-11	0.466667	-1.571429	0.214286	544.58856	6.230293	538.35828	66.158768	29.293699	96.724197	24.132795	2.646255	11.360349	5.371893	0	35.550434	273.35019	27.180967	24.717337	44.992203	0	0	30.917171	23.970573	228.74741	86.84285	34.210388	2.44378	8.188327	7.71379	24.663788	1,296
O1CC(NC(=O)c2cc(cc(c2)C(=O)N[C@@H](C\C=C\C1)c1ccccc1)C)C(O)C[NH2+]Cc1cc(ccc1)C(C)C	BACE_1297	null	5.309804	556.71503	3.4891	4	4	7	41	1	3	4	104.27	90.667999	161.94479	73.535004	1	1	0	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	3	5	0	2	12	4	0	2	6	0	0	0	0	1	0	2	0	0	0	0	0	0	0	1	2	1	0	0	0	0	0	0	0	0	0	0	14.1862	12.9999	0	8.7781	47.212898	6.198	0	2.3889	15.3594	0	0	0	0	5.2009	0	11.7338	0	0	0	0	0	0	0	17.810801	35.586498	9.8607	0	0	0	0	0	0	0	0	0	0	4.7287	2.6	0	4.3891	3.9344	1.5495	0	1.1944	2.5599	0	0	0	0	5.2009	0	5.8669	0	0	0	0	0	0	0	17.810801	17.793301	9.8607	0	0	0	0	0	0	0	0	0	0	206	487	235	475	64	29.125732	1.906977	2.034772	0.185294	6,216	7.580488	36.726414	24	3.388551	0.216555	3,947.8455	181.99269	233.4836	87.5	26,434	39,806	52.5116	12	27,577	61,813	303.21951	221	3,371	225	44.064594	6.338185	2.164876	1,321	621	15.146341	2.456871	24.177147	14.395258	11.044549	7.345788	4.978833	3.00268	0.589687	0.327165	0.187196	0.100627	0.055942	0.031607	4,716.1006	289.27448	5.535635	3,096	0.981495	8	4.222222	2.375	2.306667	1.590278	0.857959	0.796875	0.634677	0.405957	0.241716	0.181818	0.071563	0.037109	0.035487	0.022398	0.012084	0.010485	0.009616	0.007518	0.005494	0.388079	34,641	97.674965	181.99269	122.82295	0	0	21.75	20	61	0	0	0	0	37	0	0	0	0	0	0	0	0	0	0	0	5,277.1904	5,281.5352	5,278.0913	6,691.5117	7,036.1465	1.584255	1.58289	1.583977	1.244247	1.182184	20	10	1	1.348028	29.19166	19.795734	17.613138	14.033362	11.097729	7.88639	29.19166	19.795734	17.613138	14.033362	11.097729	7.88639	0.711992	0.449903	0.298528	0.192238	0.124694	0.083015	4.891018	401.39545	33.884296	17.477736	14.101563	14.44441	0.573868	0.327135	0.170642	0.096809	90.666664	0	0	3	1	0	41	44	30	33	4	1	0.25	4	65	-32	0.731707	-2.133333	0.033333	745.90869	32.005219	713.90344	71.892166	111.61306	114.18768	30.224287	15.300117	0	0	0	0	402.69135	28.423664	35.876671	13.558003	0	0	98.128723	54.751728	158.81007	274.43442	33.690342	0	23.571255	0	24.663788	1,297
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)C)=N	BACE_1298	null	5.30103	427.58289	4.5493	3	3	9	31	0	1	3	97.32	67.917999	122.8569	51.689999	1	1	0	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	11	0	0	4	1	0	3	2	0	1	0	0	0	1	3	0	0	0	0	0	1	0	0	2	0	0	0	0	0	0	0	0	0	0	0	9.5051	33.688999	0	0	15.9112	2.6504	0	4.6849	5.2898	0	0.9581	0	0	0	12	16.8906	0	0	0	0	0	3.5136	0	0	33.902901	0	0	0	0	0	0	0	0	0	0	0	4.7525	3.0626	0	0	3.9778	2.6504	0	1.5616	2.6449	0	0.9581	0	0	0	12	5.6302	0	0	0	0	0	3.5136	0	0	16.9515	0	0	0	0	0	0	0	0	0	0	0	156	348	179	348	45	21.55323	1.869347	2.004241	0.215399	3,299	7.094624	29.957071	19	3.385513	0.27602	708.185	117.23386	165.37386	66.5	13,783	19,902	42.189384	9	13,972	28,648	212.83871	155	1,793	192	31.347441	6.136346	1.922532	982	469	15.129032	2.399584	18.928637	11.692676	9.184675	6.435668	4.496331	2.588244	0.610601	0.354324	0.204104	0.114923	0.068126	0.034976	2,731.0667	148.30919	6.097401	180	1.062971	7	3.555556	2.548611	1.618333	1.215833	0.647528	0.452275	0.269093	0.130316	0.185695	0.212121	0.079012	0.056636	0.040458	0.028275	0.015793	0.01459	0.009966	0.005012	0.007737	0.461864	18,123	68.354492	117.23386	92.722984	0	0	16.75	64	64	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	0	2,853.2144	2,856.261	2,853.6826	3,562.6675	3,756.0354	1.604225	1.602496	1.603961	1.285782	1.220095	20	10	1	1.382368	22.269375	14.908834	13.296885	10.68046	8.114772	5.574135	22.269375	14.908834	13.296885	10.68046	8.114772	5.374151	0.718367	0.451783	0.295486	0.190723	0.122951	0.077886	4.305528	259.27771	25.619835	12.459259	11.614815	10.296908	0.571889	0.32343	0.16559	0.09433	67.916664	0	1	2	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	608.46582	0	608.46582	80.839638	42.341602	84.00029	0	21.073372	0	0	0	0	380.21094	0	51.657536	20.337006	0.447259	0	71.321884	23.089958	336.57986	37.512234	30.107586	19.414068	7.98017	10.018279	0	1,298
O=C(N(C)C1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C	BACE_1301	null	5.283997	401.54379	5.5794	2	1	5	30	0	0	4	59.220001	61.168999	123.7082	55.925999	1	1	0	0	1	1	0	1	1	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	7	0	0	8	1	0	1	5	2	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	9.0526	21.820101	0	0	30.369699	2.3286	0	1.9793	12.2951	4.4467	0	0	9.9839	0	0	0	0	0	0	0	6.5983	4.4362	0	0	17.722	0	0	0	0	0	0	0	0	0	0	0	4.5263	3.1172	0	0	3.7962	2.3286	0	1.9793	2.459	2.2234	0	0	9.9839	0	0	0	0	0	0	0	6.5983	4.4362	0	0	17.722	0	0	0	0	0	0	0	0	0	0	0	158	334	186	364	49	22.076477	1.956522	2.087323	0.212831	2,723	6.25977	28.577923	22	3.069577	0.246787	202.56357	116.94495	155.46867	62.5	11,898	16,864	30.835556	10	12,571	24,780	181.53334	131	1,516	128	20.939711	5.731804	1.462909	805	371	12.366667	1.966667	18.025927	11.03537	8.551614	6.507255	4.589661	2.393628	0.600864	0.334405	0.185905	0.106676	0.06039	0.031086	2,145.4238	177.60971	5.270305	1,260	1.003215	5.5	4	2.125	1.711111	0.909722	0.706939	0.491319	0.345175	0.216875	0.177431	0.166667	0.086957	0.043367	0.040741	0.023326	0.019637	0.014451	0.01046	0.007229	0.007393	0.412834	12,886	69.095322	116.94495	89.045547	0	0	14.75	14	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,224.2083	2,225.344	2,224.3845	2,491.5203	2,564.0872	1.568774	1.568012	1.568656	1.410485	1.373254	16	8	1	1.272448	21.087212	14.524878	13.039496	11.332276	8.954097	5.803723	21.087212	14.524878	13.039496	11.332276	8.954097	5.803723	0.702907	0.440148	0.283467	0.185775	0.117817	0.075373	4.169877	264.98651	23.168043	10.744802	8.816326	8.297868	0.584008	0.348125	0.179776	0.096957	61.166668	0	0	4	0	0	30	33	22	24	4	2	0.5	2	46	-22	0.733333	-2	0.090909	529.83838	0	529.83838	54.223843	81.493027	55.431999	0	11.161491	0	4.298225	0	7.026261	316.20352	0	30.791382	10.146726	0	0	56.248074	70.346626	236.83194	90.395477	27.097986	0	7.98017	0	0	1,301
[NH+]=1[C@@](C=2N(CCCN=2)C=1N)(c1cc(ccc1)Cc1ccccc1)c1ccccc1	BACE_1303	null	5.275724	381.4928	2.7993	1	0	4	29	1	1	5	55.59	54.251999	114.6225	55.860001	0	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	14	0	0	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.9962	0	0	55.405201	0	0	5.4614	11.637	0	1.2597	0	10.5419	0	0	0	0	0	0	7.5005	0	4.2029	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.7491	0	0	3.9575	0	0	2.7307	2.9093	0	1.2597	0	10.5419	0	0	0	0	0	0	7.5005	0	4.2029	0	0	0	0	0	0	0	0	0	0	0	0	0	0	160	329	195	382	51	22.939524	2.134969	2.205641	0.208789	2,069	5.096059	26.808641	25	2.623059	0.202278	12.569805	120.05548	143.22748	60	9,338	13,623	25.036861	9	10,080	21,138	142.68965	94	1,412	122	15.131929	2.451898	1.807082	622	278	9.586206	1.381689	16.383108	10.191792	7.699538	5.816721	4.36776	2.669624	0.564935	0.308842	0.16382	0.08554	0.046466	0.024051	1,565.3678	175.68417	3.442186	6,264	0.926527	5	3.333333	2.986111	1.58	0.785278	0.689116	0.421025	0.218711	0.092508	0.056935	0.151515	0.070922	0.058551	0.029811	0.014278	0.014357	0.011695	0.007811	0.0037	0.002997	0.362641	7,779	71.545555	120.05548	87.286102	0	0	13.5	15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,670.9048	1,671.6752	1,671.0194	1,843.7551	1,891.5333	1.688696	1.687921	1.688581	1.535586	1.499334	12	6	1	1.368563	19.683588	14.270823	12.652812	11.215734	9.895878	6.925046	19.683588	14.270823	12.652812	11.215734	9.895878	6.725062	0.678744	0.432449	0.269209	0.164937	0.105275	0.063444	3.961035	281.65753	20.877869	9.24038	7.277201	6.652395	0.575597	0.351427	0.213889	0.127337	56.75	0	1	4	0	0	29	33	27	29	5	3	0.6	1.666667	55	-26	0.931035	-1.925926	0.111111	461.55328	5.244615	456.30869	39.79631	114.0135	39.743713	0	20.29184	0	0	0	0	247.70793	0	9.706819	18.09766	0.447259	0	111.53997	22.201157	83.9599	172.58507	20.071724	7.340097	0	-6.106466	21.710098	1,303
O=C1N(CCC1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C	BACE_1304	null	5.275724	521.6709	1.8169	4	4	11	38	0	3	4	115.35	86.334	144.74361	64.790001	1	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	1	10	0	0	9	4	0	3	3	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	3	0	0	0	0	0	0	0	0	0	0	0	4.8861	29.216801	0	0	33.969898	6.5063	0	4.6293	7.0042	0	0	0	0	5.0994	0	12.4795	0	0	0	0	0	3.4916	0	17.9587	52.266499	0	0	0	0	0	0	0	0	0	0	0	4.8861	2.9217	0	0	3.7744	1.6266	0	1.5431	2.3347	0	0	0	0	5.0994	0	6.2398	0	0	0	0	0	3.4916	0	17.9587	17.422199	0	0	0	0	0	0	0	0	0	0	0	192	453	220	438	55	27.333973	1.932203	2.053027	0.191271	5,230	7.439545	34.78941	23	3.214133	0.227151	848.18866	159.63448	212.6862	82	22,436	33,646	46.908588	11	23,570	52,332	275.26315	184	3,468	216	46.883514	6.266123	2.201454	1,144	534	14.052631	2.060942	22.273144	13.974454	10.639885	7.669072	5.017379	2.979021	0.586135	0.34084	0.193452	0.111146	0.063511	0.035047	4,716.1001	311.26505	6.289085	1,080	1.022521	7	4.222222	2.125	1.814444	1.319444	0.805624	0.555591	0.536147	0.376875	0.288544	0.170732	0.076768	0.038636	0.034893	0.023148	0.014134	0.010483	0.010513	0.006979	0.005658	0.386286	28,115	87.692619	159.63448	114.5288	0	0	20.5	40	100	0	0	0	0	51	0	0	0	0	0	0	0	0	0	0	0	4,543.0894	4,548.5723	4,543.9517	5,853.2715	6,206.9927	1.485124	1.483332	1.484844	1.156672	1.091627	18	9	1	1.29342	26.907202	18.401888	16.220551	13.412108	9.884294	6.776986	26.907202	18.401888	16.220551	13.412108	9.884294	6.390904	0.708084	0.448827	0.294919	0.194378	0.125118	0.079886	4.836079	353.578	30.947056	15.851901	14.995041	12.909728	0.574718	0.332358	0.169302	0.093186	86.333336	0	1	3	0	0	38	41	23	23	4	4	1	1	42	-19	0.605263	-1.652174	0.173913	703.198	1.780932	701.41705	76.550377	93.858475	130.39066	0	5.003803	4.684363	0	0	0	392.71033	18.41943	60.594009	7.226261	0	0	64.828072	56.20438	270.89877	129.73174	38.471451	0.319971	23.859961	7.98017	24.663788	1,304
O=C([O-])C(NC1=NC(Cc2c1ccc(c2)C)(C)C)Cc1ccccc1	BACE_1306	null	5.266803	335.41949	3.4549	1	0	5	25	0	1	3	64.519997	59.084999	96.814598	44.620998	1	1	0	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	3	2	0	0	8	1	0	2	4	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	13.5702	4.5185	0	0	29.094101	0.2911	0	1.4011	10.089	0	1.1874	0	0	0	0	5.4049	0	0	0	7.307	0	0	0	0	0	0	0	14.4696	19.566299	0	0	0	0	0	0	0	4.5234	2.2593	0	0	3.6368	0.2911	0	0.7005	2.5223	0	1.1874	0	0	0	0	5.4049	0	0	0	7.307	0	0	0	0	0	0	0	14.4696	19.566299	0	0	0	0	0	0	0	132	317	152	319	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	6,297	9,894	18.876801	9	6,383	15,364	117.92	82	898	85	24.229996	4.676386	2.788339	493	233	9.32	1.2128	14.874076	8.550438	7.315904	4.431512	3.286413	1.95295	0.594963	0.316683	0.187587	0.094288	0.052165	0.02872	1,196.0476	79.952805	3.754315	210	0.950049	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	72.972672	0	0	13	2	16	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	1,218.5238	1,219.5793	1,218.699	1,486.4829	1,557.2692	1.997463	1.995606	1.997164	1.629983	1.554403	12	6	1	1.657218	18.026733	11.838137	11.654237	8.4476	7.170249	4.934754	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	19.753086	8.34714	8.044321	6.595271	0.592048	0.318683	0.170594	0.106105	57.083332	0	0	3	0	0	25	27	16	17	3	2	0.666667	1.5	32	-15	0.64	-1.875	0.125	435.05734	25.13673	409.92059	64.41748	70.167625	40.967651	0	20.003132	0	0	0	0	239.50143	43.075066	16.485821	0	0	0	71.286232	44.253292	144.80429	98.065376	17.087252	0	0	0	0	1,306
S(=O)(=O)(N(C)c1cc(cc(c1)CNC(=O)C([NH3+])(Cc1ccccc1)C)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1309	null	5.242604	541.65741	1.8343	3	3	10	38	0	3	3	131.60001	97.835999	144.01379	67.606003	1	1	0	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	4	2	0	0	12	1	0	2	6	0	1	1	0	0	0	2	0	0	0	0	0	1	0	0	4	0	0	0	0	1	0	0	0	1	0	0	16.014299	4.4211	0	0	41.659901	1.1212	0	2.4446	11.4322	0	0.7582	8.3079	0	0	0	11.1364	0	0	0	0	0	3.0086	0	0	67.688499	0	0	0	0	16.446899	0	0	0	-2.8173	0	0	4.0036	2.2105	0	0	3.4717	1.1212	0	1.2223	1.9054	0	0.7582	8.3079	0	0	0	5.5682	0	0	0	0	0	3.0086	0	0	16.9221	0	0	0	0	16.446899	0	0	0	-2.8173	0	0	196	527.02368	224	436.76923	59	24.849066	1.740458	1.92307	0.200606	5,116	7.277383	34.609627	25	3.241643	0.222462	276,009.34	161.65157	211.81717	82.166664	21,204	35,306.461	46.592796	14	21,474	59,177.383	269.26315	186	3,164	206	59.689476	6.131242	5.30929	1,128	544	14.315789	2.085873	22.292152	12.755305	10.508125	6.698129	4.096352	2.250648	0.586636	0.318883	0.181175	0.098502	0.052517	0.027786	4,521	201.42316	5.836784	216	0.956648	11.5	5.555556	2.75	2.506667	1.944444	1.058776	0.892361	0.755858	0.49125	0.421182	0.2875	0.095785	0.04661	0.04642	0.034113	0.018255	0.016837	0.014261	0.008772	0.008258	0.568554	27,016	88.574699	161.65157	120.22341	0	0	21.527779	36	94	22	44	0	0	42	16	48	0	0	12	0	0	0	0	0	0	4,110.1265	4,215.4287	4,109.3931	5,272.8916	5,464.3032	1.974123	1.927852	1.974278	1.548756	1.493734	19	10	0.9	1.592108	28.337212	18.652214	19.044037	14.046727	9.810255	6.476778	28.087212	17.757875	17.633352	13.245863	9.38866	6.180843	0.739137	0.443947	0.304023	0.194792	0.120367	0.076307	4.588014	354.84567	32.949444	14.55782	13.320426	12.62295	0.600971	0.330915	0.148807	0.082994	97.388885	0	0	3	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	666.35352	7.06141	659.29211	72.430206	97.65374	142.41115	0	10.296313	10.364537	0	0	17.775217	315.42239	7.06141	35.876671	31.33322	33.175568	0	60.059982	71.450203	205.33934	148.94417	25.982058	-5.536391	7.691464	7.98017	36.995682	1,309
Fc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1	BACE_1310	null	5.233587	325.38	3.377	3	0	1	24	0	1	4	60.5	54.501999	89.977303	41.332001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	2	3	0	0	6	0	0	1	5	0	2	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	9.9636	7.7608	0	0	19.514299	0	0	1.3932	9.8845	0	2.6561	0	9.1666	0	0	0	0	0	0	6.8311	5.3846	0	0	0	0	7.9217	0	0	0	16.1164	0	0	0	0	0	0	4.9818	2.5869	0	0	3.2524	0	0	1.3932	1.9769	0	1.328	0	9.1666	0	0	0	0	0	0	6.8311	5.3846	0	0	0	0	7.9217	0	0	0	16.1164	0	0	0	0	0	0	138	340	166	347	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	52	5,486	9,052	17.5625	10	5,714	15,131	102.75	72	738	72	25.334824	5.518328	2.006915	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	71.15509	0	0	12.5	18	12	0	21	0	0	0	0	9	0	0	0	0	0	0	0	0	0	988.86902	989.67242	988.14197	1,130.8954	1,172.9935	1.911307	1.910072	1.912269	1.708869	1.659572	10	5	1	1.529771	16.949383	11.368541	11.72702	8.999562	7.98461	6.069638	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	17.35976	6.278477	6.01451	4.541369	0.607573	0.340108	0.196597	0.119313	54.5	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	21.520237	51.037804	31.595757	18.911983	5.680174	0	0	17.775217	184.29695	9.751966	22.294813	27.482035	0	0	37.771442	25.759155	122.45264	104.24699	20.215508	0	9.75903	0	0	1,310
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc3c([nH]cc3)cc2)C)CN1C)c1cc(F)ccc1	BACE_1311	null	5.21467	443.5574	0.7071	1	1	3	31	0	4	5	69.230003	71.501999	117.1052	54.985001	1	1	0	0	1	1	0	0	1	1	1	0	0	0	0	0	1	0	1	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	2	5	0	0	9	1	0	0	3	2	1	0	0	0	0	0	1	0	1	0	0	2	0	0	2	0	0	0	0	1	0	0	0	1	0	0	9.3154	14.7233	0	0	31.9902	2.3673	0	0	5.6284	4.8945	1.1882	0	0	0	0	0	5.1709	0	4	0	0	7.0341	0	0	34.6213	0	0	0	0	17.5229	0	0	0	-2.8992	0	0	4.6577	2.9447	0	0	3.5545	2.3673	0	0	1.8761	2.4472	1.1882	0	0	0	0	0	5.1709	0	4	0	0	3.517	0	0	17.3106	0	0	0	0	17.5229	0	0	0	-2.8992	0	0	178	411.02368	218	347.38461	56	23.057306	1.9375	2.103882	0.208255	2,664	5.729032	28.762247	30	2.889164	0.217353	953.89203	130.50395	158.89796	66.166664	11,950	18,480.309	29.80229	13	12,891	30,670.154	171.87097	122	1,546	123	40.160404	6.286906	5.513686	759	341	11	1.741936	18.105032	11.225121	9.76156	7.681939	5.758549	4.069655	0.584033	0.320718	0.18077	0.102426	0.058761	0.033634	1,915.1702	201.88326	3.930657	5,220	0.962153	9	4.888889	4.118055	2.535	1.441389	1.106168	0.497414	0.40266	0.222816	0.193554	0.257143	0.090535	0.073537	0.04783	0.028263	0.023535	0.01463	0.013885	0.00857	0.007444	0.557927	11,547	77.062187	130.50395	100.56906	0	0	16.027779	38	44	18	32	0	0	2	2	12	0	0	5	0	0	0	0	0	0	2,122.7231	2,193.469	2,122.0117	2,858.8933	2,969.9888	1.573272	1.521559	1.573569	1.172589	1.128966	14	7	1	1.269716	22.052753	15.571136	15.957031	13.83094	11.344565	8.925211	21.802753	14.782461	14.644445	12.473124	10.206982	7.232392	0.703315	0.422356	0.271193	0.166308	0.104153	0.065157	4.077014	305.86566	23.195589	8.902597	7.729732	6.661322	0.607587	0.3638	0.200748	0.116113	71.055557	0	2	3	0	0	31	35	25	27	5	3	0.6	1.666667	51	-24	0.806452	-1.92	0.12	505.54108	-3.499548	509.04062	46.74469	65.761696	72.698471	10.921895	4.602582	10.364537	4.298225	0	17.775217	272.37375	2.273581	0	17.775217	33.433266	-0.619862	17.159994	63.742035	181.71786	153.46164	11.856507	10.035862	2.37307	0	12.331894	1,311
s1cccc1-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C	BACE_1312	null	5.21467	339.4545	2.9307	2	0	3	24	0	3	4	86.93	51.084	95.444	43.744999	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	1	0	0	0	0	2	2	0	0	7	2	0	2	3	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	1	0	0	0	0	8.4769	4.987	0	0	25.7719	3.902	0	3.0961	7.6129	0	1.0491	0	9.5771	0	0	0	0	0	0	7.1631	0	3.0896	0	0	15.9138	0	0	0	0	0	0	2.6971	0	0	0	0	4.2385	2.4935	0	0	3.6817	1.951	0	1.5481	2.5376	0	1.0491	0	9.5771	0	0	0	0	0	0	7.1631	0	3.0896	0	0	15.9138	0	0	0	0	0	0	2.6971	0	0	0	0	136	282.44446	166	302.66666	39	17.799812	1.932886	2.099415	0.237024	1,371	4.967392	23.211081	23	2.689798	0.243658	261.49762	87.546318	113.29633	50.5	6,118	8,985	17.958334	10	6,435	13,665.667	114.25	83	750	70	19.833445	5.171526	1.627698	497	227	9.458333	1.458333	13.89864	8.235263	7.00816	5.273975	3.482739	2.584264	0.57911	0.30501	0.170931	0.09589	0.051981	0.030403	1,056.5	108.08528	3.958629	540	0.915029	6	3.611111	2.451389	1.552778	0.718889	0.523311	0.388889	0.203318	0.190949	0.11274	0.222222	0.095029	0.062856	0.04567	0.023963	0.020932	0.016908	0.010166	0.010608	0.009395	0.508355	5,208	54.899162	87.546318	75.272072	0	0	11.694445	6	10	28	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	1,137.756	1,161.4673	1,137.8131	1,273.3755	1,290.3932	1.631492	1.601782	1.631422	1.480372	1.465092	12	6	1	1.366558	17.25053	11.931107	11.696618	10.164383	7.41206	6.137678	16.896976	11.476982	11.113315	9.044365	7.056077	4.940225	0.704041	0.425073	0.271056	0.17393	0.105315	0.063336	3.606357	204.8243	17.891075	8.026227	6.976046	5.983243	0.60372	0.364851	0.194738	0.109191	51.083332	1	1	2	0	0	24	27	20	20	4	4	1	1	36	-16	0.833333	-1.6	0.2	388.23804	0	388.23804	41.438408	46.22863	56.752388	7.378686	14.309401	0	0.755016	0	0	221.3755	0	40.498199	0	0.447259	15.935058	34.319988	40.79731	148.72638	70.08374	20.071724	9.378205	7.98017	0	0	1,312
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C#N	BACE_1313	null	5.207608	442.52139	2.7565	3	3	8	32	0	2	3	89.730003	82.417999	117.073	53.349998	1	1	0	0	1	1	1	1	1	0	1	0	0	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	1	7	0	0	7	2	1	1	5	0	1	0	0	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	3.7245	21.322201	0	0	23.181499	2.1972	3.5047	1.2574	7.5035	0	1.6743	0	0	5.3653	0	5.6226	0	11.6612	0	0	0	0	0	17.477301	16.096201	0	0	0	0	34.1087	0	0	0	0	0	0	3.7245	3.046	0	0	3.3116	1.0986	3.5047	1.2574	1.5007	0	1.6743	0	0	5.3653	0	5.6226	0	11.6612	0	0	0	0	0	17.477301	16.096201	0	0	0	0	17.0543	0	0	0	0	0	0	162	447	186	396	49	21.958694	1.837321	1.986172	0.213401	3,028	6.104839	29.66367	20	2.827319	0.219823	2,110.728	128.76599	167.2099	70.5	12,644	22,028	29.671875	10	12,780	38,158	189.25	134	1,768	124	49.174515	5.613976	2.360037	746	358	11.1875	1.511719	18.281855	11.063401	8.70542	6.293527	4.72945	2.746287	0.571308	0.325394	0.185222	0.108509	0.063911	0.036617	2,687.8333	141.5356	5.259666	216	0.976182	8.5	3.333333	2.4375	1.675556	1.333333	0.794286	0.684028	0.455782	0.254375	0.284971	0.25	0.070922	0.049745	0.034195	0.026667	0.015886	0.01487	0.0106	0.006875	0.008142	0.479759	13,402	73.502182	128.76599	95.926323	0	0	18.25	20	35	0	56	0	0	5	0	30	0	0	0	0	0	4	0	0	0	2,618.5417	2,621.6997	2,616.7161	3,201.2876	3,372.4182	1.865921	1.863883	1.866777	1.541625	1.468974	14	7	1	1.629882	23.139618	15.308499	13.985601	10.664207	8.987653	5.807646	23.139618	15.308499	13.985601	10.664207	8.987653	5.807646	0.723113	0.45025	0.297566	0.183866	0.121455	0.077435	4.128959	284.75162	26.486465	12.546459	10.793392	10.384729	0.576104	0.323935	0.177651	0.099398	82.416664	0	0	3	0	0	32	34	18	18	3	3	1	1	33	-15	0.5625	-1.666667	0.166667	565.93451	23.105251	542.82928	48.874722	54.002094	86.253822	21.32432	25.042305	11.360349	0	0	35.550434	283.52649	18.41943	24.717337	35.550434	18.28244	0	21.609356	50.029293	206.06975	127.12212	23.302103	7.98017	8.188327	0	24.663788	1,313
O1c2c(cc(cc2)-c2ccncc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_1315	null	5.202733	336.3877	1.597	4	0	1	25	0	1	4	80.809998	56.501999	93.717201	42.860001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	1	0	0	7	0	0	2	4	0	2	0	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	12.6968	2.178	0	0	23.447701	0	0	2.498	8.2443	0	0.9474	0	9.3918	0	0	0	0	0	0	6.6339	5.5565	2.9593	0	0	16.462	8.8403	0	0	0	0	0	0	0	0	0	0	4.2323	2.178	0	0	3.3497	0	0	1.249	2.0611	0	0.4737	0	9.3918	0	0	0	0	0	0	6.6339	5.5565	2.9593	0	0	16.462	8.8403	0	0	0	0	0	0	0	0	0	0	144	354	177	386	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	9,557	18.016001	11	6,057	15,795	106.08	73	827	84	26.604815	6.056656	2.278812	441	203	8.12	1.1744	14.484046	8.198244	7.179805	4.814092	3.601618	2.288333	0.579362	0.292794	0.163177	0.07892	0.042876	0.022217	919.41907	90.503975	2.454909	1,050	0.878383	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	74.068344	0	0	13	33	41	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	1,050.381	1,051.0511	1,050.5328	1,290.7375	1,347.696	2.017636	2.016447	2.017359	1.665754	1.601453	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	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	32.20311	76.956314	31.595757	16.265728	5.065188	0	0	0	183.72086	9.751966	40.23315	9.706819	0.447259	0	8.579997	58.844093	161.789	75.524834	20.071724	3.556777	7.98017	0	0	1,315
OC(C(NC(=O)c1cc(Nc2ccccc2)ccc1)Cc1ccccc1)C[NH2+]C(C(=O)NC1CCCCC1)C	BACE_1316	null	5.200659	529.69287	3.7853	3	5	12	39	0	3	4	107.07	85.334	152.356	71.061996	1	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	1	7	0	0	14	4	0	2	4	0	0	0	0	1	0	3	0	0	0	0	0	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	4.8963	22.1036	0	0	52.202499	6.5692	0	3.2896	9.4184	0	0	0	0	5.1124	0	18.0767	0	0	0	0	0	0	0	17.965799	36.324402	0	0	0	0	0	0	0	0	0	0	0	4.8963	3.1577	0	0	3.7288	1.6423	0	1.6448	2.3546	0	0	0	0	5.1124	0	6.0256	0	0	0	0	0	0	0	17.965799	18.162201	0	0	0	0	0	0	0	0	0	0	0	194	441	219	440	55	28.314802	1.966387	2.06684	0.187929	5,744	7.751687	35.702213	22	3.347356	0.231215	394.51743	163.60098	220.87523	83	24,623	36,463	51.94083	10	25,902	56,164	294.56412	197	3,805	226	38.431137	6.297821	2.176192	1,254	587	15.051282	2.316897	22.683113	14.064019	10.512457	7.362863	5.023761	2.619012	0.581618	0.334858	0.191136	0.109893	0.062797	0.033577	5,166.6665	332.57507	6.531166	1,296	1.004573	7	3.333333	1.9375	1.835556	1.125	0.834286	0.576389	0.522298	0.338125	0.272727	0.166667	0.060606	0.035227	0.035991	0.019397	0.01414	0.010293	0.009672	0.00638	0.005455	0.358373	32,226	89.175919	163.60098	117.25712	0	0	20.5	40	66	0	0	0	0	20	0	0	0	0	0	0	0	0	0	0	0	4,926.8096	4,932.6416	4,927.7153	6,300.9468	6,673.8496	1.475065	1.473313	1.474794	1.155276	1.09125	20	10	1	1.269612	27.451172	18.974367	16.494192	13.338238	10.266481	6.453203	27.451172	18.974367	16.494192	13.338238	10.266481	6.453203	0.703876	0.451771	0.299894	0.199078	0.128331	0.082733	4.987682	360.30624	31.925171	17.197355	16.280331	14.077654	0.567766	0.320807	0.164233	0.092252	85.333336	0	0	4	0	0	39	42	24	24	4	4	1	1	44	-20	0.615385	-1.666667	0.166667	713.96484	1.780932	712.1839	61.028065	136.75847	114.508	0	11.525106	9.368727	0	0	0	380.77646	18.41943	49.176975	6.779002	0	0	90.568062	68.915016	199.2128	183.54251	48.507313	0.319971	15.87979	7.98017	24.663788	1,316
Clc1cc(ccc1)-c1cc(ccc1)C1(OCCC(=N1)N)C	BACE_1317	null	5.200659	300.78271	3.1054	2	0	2	21	0	1	3	47.610001	45.195999	85.038597	39.915001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	1	2	0	0	8	0	0	1	4	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	4.1863	4.4114	0	0	27.653601	0	0	2.0104	8.3091	0	0.3883	0	9.4385	0	0	0	0	0	0	6.5806	0	0	0	0	0	8.5451	0	0	0	0	0	0	0	0	7.4471	0	4.1863	2.2057	0	0	3.4567	0	0	2.0104	2.0773	0	0.3883	0	9.4385	0	0	0	0	0	0	6.5806	0	0	0	0	0	8.5451	0	0	0	0	0	0	0	0	7.4471	0	112	247.60493	131	271.11111	33	15.197122	1.923664	2.061992	0.256519	916	4.361905	20.475058	17	2.470197	0.242437	43.646305	72.226982	93.474594	44.333332	4,006	5,999.1113	13.53288	7	4,085	8,910.2227	87.238098	63	509	54	15.645486	2.342939	1.961391	357	167	7.952381	1.201814	11.843792	6.913958	5.275638	3.654424	2.519767	1.299837	0.56399	0.300607	0.159868	0.08701	0.046662	0.024997	689	54.442768	3.199291	216	0.901821	5.5	2.888889	1.5625	1.075556	0.784722	0.326531	0.265625	0.126732	0.08	0.024691	0.23913	0.087542	0.047348	0.037088	0.030182	0.014842	0.014757	0.009052	0.01	0.006173	0.489942	3,050	46.463203	72.226982	65.096352	0	0	10.416667	2	6	0	0	18	0	0	0	0	8	0	0	0	0	0	0	0	0	694.82074	703.92725	694.61749	833.08936	859.99481	2.129018	2.109135	2.129413	1.808687	1.756741	10	5	1	1.620069	15.372033	10.354974	9.91927	7.865768	6.676666	4.052714	14.872033	10.066298	9.511021	7.603579	6.42323	3.838638	0.708192	0.437665	0.288213	0.181038	0.118949	0.07382	3.267092	164.0123	16.318464	6.917913	6.22505	5.375701	0.588832	0.337315	0.180907	0.09865	45.194443	0	0	3	0	0	21	23	18	18	3	3	1	1	33	-15	0.857143	-1.666667	0.166667	344.95706	0	344.95706	34.16037	68.639977	37.416058	-3.148478	16.265728	1.91697	0	0	0	189.70642	10.004236	12.853045	9.706819	0	0	69.80706	39.95837	63.514759	122.18951	20.071724	-3.148478	0	0	0	1,317
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2ccc(NC(=O)C)cc2)C)CN1C)c1cc(F)ccc1	BACE_1318	null	5.19382	461.57269	0.0498	2	1	4	32	0	4	4	82.540001	78.501999	119.8091	54.882999	1	1	0	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	1	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	3	5	0	0	8	1	0	1	4	0	1	0	0	0	0	1	0	0	1	0	0	2	0	0	3	0	0	0	0	1	0	0	0	1	0	0	12.8804	14.5927	0	0	28.305901	2.3376	0	1.1563	7.7338	0	1.166	0	0	0	0	4.9082	0	0	4	0	0	7.0135	0	0	49.339401	0	0	0	0	17.560699	0	0	0	-2.919	0	0	4.2935	2.9185	0	0	3.5382	2.3376	0	1.1563	1.9334	0	1.166	0	0	0	0	4.9082	0	0	4	0	0	3.5067	0	0	16.446501	0	0	0	0	17.560699	0	0	0	-2.919	0	0	176	439.02368	211	351.38461	56	22.364161	1.828571	2.011499	0.211458	3,068	6.185484	29.785267	27	3.069549	0.229839	3,714.8445	133.00179	167.40742	69.166664	13,117	21,437.924	34.90625	13	13,524	36,028.461	191.75	137	1,752	164	46.377083	6.269276	5.541951	858	401	12.53125	1.998047	18.93593	11.351895	9.740397	7.338538	5.621694	3.836449	0.591748	0.32434	0.183781	0.104836	0.059805	0.034877	2,269.2666	176.63094	4.344029	1,080	0.97302	10	4.666667	4.111111	2.748889	1.535	1.160091	0.513039	0.399613	0.321883	0.152842	0.285714	0.08805	0.073413	0.04998	0.028426	0.024683	0.016032	0.01378	0.010729	0.005459	0.590807	14,530	77.373642	133.00179	103.02874	0	0	17.527779	38	79	18	32	0	0	30	15	28	0	0	5	0	0	0	0	0	0	2,463.7366	2,536.9878	2,463.0928	3,362.7751	3,514.9419	1.708039	1.656777	1.708284	1.259493	1.206768	16	8	1	1.386608	23.345648	15.892503	16.343191	13.203719	11.171693	8.290486	23.095648	15.103827	15.030605	11.845902	10.034109	6.98375	0.721739	0.431538	0.283596	0.169227	0.106746	0.066512	4.105919	304.95084	25.531593	10.201632	8.564182	8.139497	0.602365	0.343739	0.188465	0.109853	78.055557	0	1	3	0	0	32	35	22	23	4	3	0.75	1.333333	43	-20	0.6875	-1.818182	0.136364	551.84656	-3.499548	555.34607	63.286682	65.761696	82.081696	0	2.646255	15.048901	0	0	17.775217	305.24609	-3.499548	17.938335	24.29652	33.433266	-0.619862	25.739992	53.205711	214.07512	142.69949	21.89237	0	10.353241	0	12.331894	1,318
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_1319	null	5.187087	725.79852	4.4778	7	3	17	51	0	5	4	151.88	134.91901	186.7437	86.753998	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	4	3	0	0	16	4	0	2	8	0	0	0	0	0	0	2	0	0	0	0	0	1	0	1	4	3	0	0	0	2	0	0	0	1	0	0	15.3124	5.6589	0	0	52.136398	3.5178	0	1.5855	10.2028	0	0	0	0	0	0	11.03	0	0	0	0	0	2.866	0	17.7349	69.233803	26.831499	0	0	0	34.2183	0	0	0	-3.0133	0	0	3.8281	1.8863	0	0	3.2585	0.8794	0	0.7927	1.2753	0	0	0	0	0	0	5.515	0	0	0	0	0	2.866	0	17.7349	17.3085	8.9438	0	0	0	17.1091	0	0	0	-3.0133	0	0	258	788.02368	294	642.76923	78	34.501011	1.80531	1.966962	0.170249	10,948	8.586667	43.451027	30	3.329603	0.191925	3,360,437.5	245.9707	308.07703	113.16666	45,666	79,311.539	74.810455	17	46,962	140,766.61	429.33334	289	7,157	326	97.128136	6.843831	5.549833	1,725	825	16.17647	2.10842	28.883526	16.640636	12.622899	8.455133	5.200753	2.868303	0.566344	0.30816	0.168305	0.093946	0.048155	0.025841	9,920.667	492.53299	6.135324	1,296	0.92448	13	5.777778	3.375	3.128889	2.222222	1.389388	1.336806	0.990426	0.813125	0.726865	0.240741	0.077037	0.043269	0.04117	0.027435	0.01597	0.01453	0.01065	0.00847	0.007651	0.479272	65,354	123.71716	245.9707	163.11513	0	0	30.027779	16	153	13	64	0	0	221	55	166	0	0	26	0	0	4	0	0	0	8,903.0029	9,051.5742	8,901.5254	12,596.766	13,314.443	1.772733	1.745997	1.772846	1.267384	1.200359	21	11	0.909091	1.450463	37.380817	25.120941	24.043627	18.189604	13.853877	8.958404	37.130817	24.226604	22.632944	17.388739	13.432282	8.666884	0.728055	0.448641	0.301773	0.193208	0.124373	0.07808	5.524482	539.39325	44.101654	21.621342	19.196224	18.696802	0.584944	0.327577	0.162341	0.087503	134.47223	0	0	4	0	0	51	54	24	24	4	4	1	1	44	-20	0.470588	-1.666667	0.166667	857.42377	0	857.42377	78.106796	154.14862	123.31931	19.503931	7.361351	26.175089	0	0	35.550434	413.25824	46.146664	35.876671	49.108437	33.175568	0	68.639977	55.851967	185.45201	327.93896	31.662231	0	23.571255	0	0	1,319
O=C1N(C)C(=NC(=C1)CCc1cc(ccc1)-c1ccccc1)N	BACE_1321	null	5.187087	305.37369	3.973	2	1	4	23	0	0	3	60.91	51.001999	93.507698	44.465	1	1	0	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	1	2	0	0	10	0	0	1	5	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	3.6302	4.8464	0	0	35.964699	0	0	0.8879	10.9358	0	0	0	9.014	0	0	0	0	0	0	0	6.144	0	2.7285	0	14.6114	0	0	0	0	0	0	0	0	0	0	0	3.6302	2.4232	0	0	3.5965	0	0	0.8879	2.1872	0	0	0	9.014	0	0	0	0	0	0	0	6.144	0	2.7285	0	14.6114	0	0	0	0	0	0	0	0	0	0	0	118	290	136	307	34	16.701199	1.943662	2.067084	0.244696	1,330	5.256917	22.808296	16	2.735761	0.271147	105.57935	78.61657	108.88131	48.5	5,773	9,317	18.071835	7	5,959	15,190	115.65218	85	705	72	16.977612	4.754063	1.786541	502	235	10.217391	1.531191	13.067742	7.600948	5.569335	3.926393	2.544144	1.397798	0.568163	0.304038	0.163804	0.091311	0.048926	0.029121	1,055.3334	76.431824	4.618202	216	0.912114	4.5	2.444444	1.3125	1.097778	0.430556	0.30449	0.279514	0.168556	0.16125	0.127844	0.18	0.071895	0.038603	0.040658	0.01794	0.01384	0.01331	0.008871	0.009485	0.009132	0.394604	5,371	49.484325	78.61657	68.682465	0	0	11.75	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,033.2976	1,033.7673	1,033.373	1,148.1857	1,178.9397	1.820643	1.819906	1.820526	1.662494	1.625543	13	7	0.857143	1.426194	16.233841	11.13103	9.919266	8.328404	6.473522	3.876891	16.233841	11.13103	9.919266	8.328404	6.473522	3.876891	0.705819	0.445241	0.291743	0.193684	0.124491	0.080769	3.589373	175.81476	17.811199	8.392734	7.612457	6.499333	0.578882	0.336873	0.172077	0.091295	51	0	0	3	0	0	23	25	18	18	3	3	1	1	33	-15	0.782609	-1.666667	0.166667	378.59329	0	378.59329	20.646381	105.55712	47.451828	0	6.257994	0	4.988153	0	0	193.69182	0	30.490465	9.441768	0	0	77.219978	14.887558	102.58797	107.62157	20.071724	9.368159	0	6.904104	0	1,321
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1ccccc1	BACE_1323	null	5.159267	509.68011	4.52	4	4	14	37	4	4	2	107.53	86.833	146.0818	64.599998	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	5	4	0	0	10	6	0	3	2	0	0	0	0	0	0	3	0	0	0	0	0	0	0	1	3	0	0	0	0	0	0	0	0	0	0	0	25.1043	10.9985	0	0	36.506802	10.3079	0	4.5949	4.5692	0	0	0	0	0	0	18.3263	0	0	0	0	0	0	0	18.3325	54.655102	0	0	0	0	0	0	0	0	0	0	0	5.0209	2.7496	0	0	3.6507	1.718	0	1.5316	2.2846	0	0	0	0	0	0	6.1088	0	0	0	0	0	0	0	18.3325	18.218399	0	0	0	0	0	0	0	0	0	0	0	176	426	195	395	51	23.868237	1.748032	1.906154	0.204687	4,684	7.033033	33.741467	17	3.105441	0.218348	115,213.23	152.78279	203.95638	79.5	18,859	28,910	43.31921	11	18,534	42,971	253.18919	172	3,004	198	48.476612	6.491637	2.242268	989	489	13.216216	1.95179	22.737989	13.22332	10.669522	6.18507	4.106055	2.474361	0.61454	0.347982	0.21339	0.10851	0.062213	0.03586	4,468.6665	103.51105	5.781454	36	1.043946	8.5	4	2.125	2.182222	1.381944	0.919184	0.840278	0.580247	0.396875	0.408836	0.223684	0.08	0.041667	0.041966	0.023032	0.01532	0.013775	0.009359	0.006963	0.008344	0.455765	23,489	82.795769	152.78279	108.94877	0	0	20.75	18	62	0	0	0	0	42	0	0	0	0	0	0	0	0	0	0	0	4,195.2144	4,199.1318	4,195.8423	5,152.0322	5,408.3062	2.27458	2.272384	2.274232	1.84783	1.759671	17	9	0.888889	2.044696	27.371668	17.561459	15.85226	11.462427	8.513297	5.88558	27.371668	17.561459	15.85226	11.462427	8.513297	5.88558	0.739775	0.462144	0.317045	0.201095	0.128989	0.085298	4.516971	326.60754	33.207756	17.639999	16	15.832022	0.571557	0.306753	0.152211	0.089337	86.833336	0	0	2	0	0	37	38	12	12	2	2	1	1	22	-10	0.324324	-1.666667	0.166667	737.38226	0	737.38226	88.789894	102.43847	115.76273	0	5.003803	0	0	0	0	425.38739	16.638498	67.373009	6.779002	0	0	120.1686	30.055298	303.58282	130.83733	30.107586	0	31.840132	0	0	1,323
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccccc1C	BACE_1324	null	5.153663	372.4165	4.6605	4	0	2	28	0	1	5	66.07	59.252998	106.6827	51.368999	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	2	1	0	0	10	0	0	1	8	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	7.8742	1.6617	0	0	35.380402	0	0	1.155	16.7162	0	0.1685	0	9.014	0	0	0	0	0	0	6.413	0	0	0	0	0	23.3501	0	0	0	0	0	0	0	0	0	0	3.9371	1.6617	0	0	3.538	0	0	1.155	2.0895	0	0.1685	0	9.014	0	0	0	0	0	0	6.413	0	0	0	0	0	7.7834	0	0	0	0	0	0	0	0	0	0	160	398	198	439	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	8,218	13,160	22.714285	11	8,767	22,017	130.5	90	1,134	96	22.148308	2.698817	1.999767	573	258	9.214286	1.316327	15.729918	9.156281	7.089002	5.463416	3.896233	2.463988	0.561783	0.286134	0.147688	0.078049	0.040167	0.020032	1,225.9637	142.19205	2.571172	6,120	0.858401	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	85.129608	0	0	14	2	26	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	1,408.2262	1,408.8379	1,408.4159	1,715.9496	1,783.0525	1.830157	1.829386	1.829915	1.518484	1.466304	12	6	1	1.412792	19.302753	13.603322	12.636036	11.410147	9.660747	7.65621	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	19.933594	7.921875	6.016376	5.639694	0.592389	0.364756	0.20935	0.126365	59.25	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	0	205.04013	29.003626	12.853045	9.706819	0	0	42.899986	59.479584	50.858471	184.44162	14.250296	0	9.75903	0	0	1,324
O(C)c1ccc(cc1)Cc1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccccc1	BACE_1326	null	5.148742	411.5188	2.7829	2	0	5	31	1	1	5	64.82	59.418999	121.0857	58.332001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	4	0	0	13	0	0	2	5	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	3.7387	10.97	0	0	51.668499	0	0	5.4651	13.7195	0	1.2487	0	10.5871	0	0	0	0	0	0	7.5308	0	4.2119	0	0	0	7.7415	0	0	0	0	0	0	0	0	0	0	3.7387	2.7425	0	0	3.9745	0	0	2.7325	2.7439	0	1.2487	0	10.5871	0	0	0	0	0	0	7.5308	0	4.2119	0	0	0	7.7415	0	0	0	0	0	0	0	0	0	0	170	373	207	418	55	24.038136	2.078212	2.171512	0.203962	2,589	5.567742	28.5688	26	2.860846	0.209161	36.041641	130.48709	157.95195	65	11,514	17,334	29.648283	10	12,310	27,592	167.03226	113	1,675	162	17.874887	2.467375	1.831665	766	345	11.129032	1.617066	17.714006	10.714849	8.062014	6.13295	4.515286	2.801123	0.57142	0.306139	0.16124	0.08518	0.046074	0.023941	1,960.7931	206.69249	3.966025	6,264	0.918416	6	3.777778	3.048611	1.811111	0.903333	0.770748	0.47658	0.255748	0.160633	0.12825	0.171429	0.075556	0.055429	0.032341	0.015848	0.015415	0.01222	0.007992	0.005539	0.005344	0.391769	10,754	76.48423	130.48709	93.992561	0	0	15	15	44	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,077	2,077.9678	2,077.188	2,370.2734	2,443.3171	1.63497	1.634243	1.634838	1.456625	1.418319	14	7	1	1.317865	21.260939	15.202675	13.443776	12.034667	10.348471	7.407311	21.260939	15.202675	13.443776	12.034667	10.348471	7.207327	0.685837	0.434362	0.268876	0.167148	0.105597	0.064351	4.115902	304.75357	22.775511	10.092	7.775207	7.414531	0.577172	0.355552	0.209145	0.124358	61.916668	0	1	4	0	0	31	35	27	29	5	3	0.6	1.666667	55	-26	0.870968	-1.925926	0.111111	502.59427	5.244615	497.34964	52.489944	105.4335	39.743713	9.751966	20.29184	5.065188	0	0	0	269.81812	9.751966	9.706819	18.09766	0.447259	0	85.799973	39.361153	96.653542	199.76044	20.071724	7.340097	0	-6.106466	21.710098	1,326
O1c2c(cc(cc2)-c2ccc(OC)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_1327	null	5.142849	365.4256	2.7312	4	0	2	27	0	1	4	77.150002	60.668999	102.3373	46.584999	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	4	1	0	0	7	0	0	2	5	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	1	2	0	0	0	0	0	0	0	0	0	0	16.4111	2.2016	0	0	24.9277	0	0	2.5536	10.4431	0	0.9757	0	9.4794	0	0	0	0	0	0	6.7161	0	2.9957	0	0	16.6633	16.4949	0	0	0	0	0	0	0	0	0	0	4.1028	2.2016	0	0	3.5611	0	0	1.2768	2.0886	0	0.4878	0	9.4794	0	0	0	0	0	0	6.7161	0	2.9957	0	0	16.6633	8.2474	0	0	0	0	0	0	0	0	0	0	154	382	189	410	51	19.186106	1.840909	2.035205	0.2283	1,716	4.888889	25.149578	26	2.696228	0.211057	1,164.1451	108.7606	130.21606	58.5	7,458	12,073	21.769547	12	7,659	19,743	127.11111	88	1,056	120	28.256723	6.133637	2.293257	561	260	9.62963	1.522634	15.945081	8.871569	7.672418	5.22379	3.840722	2.447849	0.590559	0.295719	0.163243	0.080366	0.043645	0.022457	1,194.0286	109.2715	2.905897	1,050	0.887157	8.5	4.666667	3.423611	2.405	1.663889	0.77805	0.461841	0.402888	0.187809	0.172637	0.283333	0.099291	0.06713	0.050104	0.036975	0.021612	0.016494	0.016787	0.010434	0.014386	0.602161	6,346	66.138298	108.7606	80.274811	0	0	14.25	6	54	0	0	0	0	24	0	0	0	0	0	0	0	0	0	0	0	1,345.2024	1,345.9991	1,345.4187	1,692.7137	1,770.9968	1.960794	1.959742	1.960511	1.600062	1.537416	12	6	1	1.541026	19.396976	12.754786	12.736237	10.825402	8.951942	6.711538	19.396976	12.754786	12.736237	10.825402	8.951942	6.511554	0.718407	0.42516	0.270984	0.166545	0.101727	0.062611	3.6095	254.17421	20.280001	7.35627	5.757785	5.525376	0.60948	0.365601	0.197155	0.117617	60.666668	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	0	238.11749	19.503931	30.791382	9.706819	0.447259	0	25.739992	58.844093	152.63884	113.46235	20.071724	3.556777	7.98017	0	0	1,327
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)cccc4)c2cc1)(C)C	BACE_1328	null	5.140862	456.96661	5.5815	3	1	5	33	0	1	5	70.139999	70.696999	130.6084	62.292999	1	1	0	0	1	1	0	1	1	1	1	0	0	0	0	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	2	2	0	0	12	1	0	2	5	2	1	0	0	0	0	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	9.3824	4.9846	0	0	42.521999	1.2119	0	3.08	11.3963	3.2415	1.2083	0	0	0	0	6.1678	4.9384	0	0	7.6611	6.7264	0	0	0	15.7106	0	0	0	0	0	0	0	0	0	8.0235	0	4.6912	2.4923	0	0	3.5435	1.2119	0	1.54	2.2793	1.6207	1.2083	0	0	0	0	6.1678	4.9384	0	0	7.6611	6.7264	0	0	0	15.7106	0	0	0	0	0	0	0	0	0	8.0235	0	182	405.60495	215	449.11111	55	24.849066	1.98995	2.123365	0.200606	3,006	5.693182	29.939423	28	2.582719	0.195975	266.7677	141.72267	171.16949	69.333336	13,328	19,933.223	28.589531	12	14,275	31,328.334	182.18182	120	2,052	127	27.768496	5.819352	1.811522	742	337	10.212121	1.248852	18.600407	11.05986	9.106053	5.914787	4.418523	2.576481	0.563649	0.298915	0.168631	0.084497	0.045552	0.024538	2,323.2856	230.87784	3.501808	7,350	0.896745	8	3.555556	2.5625	2.546667	1.291667	0.893878	0.809028	0.645755	0.424375	0.218345	0.216216	0.065844	0.046591	0.048974	0.02484	0.015682	0.013712	0.010763	0.008161	0.007043	0.450783	12,210	81.31501	141.72267	100.62008	0	0	15.916667	20	18	0	0	30	0	0	0	0	11	0	0	0	0	0	0	0	0	2,329.1038	2,345.6179	2,329.0339	2,928.2463	3,081.8804	1.707934	1.698966	1.707867	1.348908	1.278978	13	7	0.857143	1.332345	23.501425	16.165619	15.735628	12.412453	11.045976	7.566099	23.001425	15.876944	15.327379	12.150264	10.811267	7.340811	0.697013	0.429107	0.28384	0.173575	0.111456	0.069912	4.246108	327.77133	25.119978	10.829479	9.78905	8.243524	0.591991	0.333388	0.187544	0.110856	70.694443	0	0	5	0	0	33	37	26	29	5	2	0.4	2.5	56	-27	0.787879	-2.076923	0.076923	510.3714	7.330051	503.04135	29.260067	111.39172	60.276348	7.330051	19.313204	1.91697	4.298225	0	0	276.58481	5.773128	34.424156	9.441768	0	0	95.547058	68.552597	113.84894	141.42648	24.417303	10.035862	0	6.904104	0	1,328
O1CC(N=C1N)(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1	BACE_1329	null	5.127261	345.3945	3.2935	4	0	4	26	0	1	4	69.730003	55.751999	99.301804	48.417999	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	12	0	0	1	5	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	3.6164	1.7642	0	0	41.6828	0	0	1.216	10.9188	0	0.3473	0	9.0066	0	0	0	0	0	0	6.4795	5.7368	0	0	0	0	15.2631	0	0	0	0	0	0	0	0	0	0	3.6164	1.7642	0	0	3.4736	0	0	1.216	2.1838	0	0.3473	0	9.0066	0	0	0	0	0	0	6.4795	5.7368	0	0	0	0	7.6315	0	0	0	0	0	0	0	0	0	0	140	356	168	378	43	19.761471	2.039216	2.138397	0.224952	1,608	4.947692	24.614595	21	2.691254	0.220682	33.030289	99.925117	124.67525	55.5	7,090	11,657	21.568047	8	7,426	19,746	123.69231	83	1,058	104	17.762886	2.063953	1.92205	551	253	9.730769	1.423077	14.423584	8.347763	6.149997	4.632575	3.120651	1.828005	0.554753	0.287854	0.15	0.081273	0.043342	0.021762	1,216.5	115.38417	3.299566	1,080	0.863562	5.5	3.555556	1.659722	1.113333	1.094167	0.6522	0.386338	0.196295	0.118125	0.074074	0.189655	0.086721	0.038598	0.026508	0.026687	0.018117	0.012073	0.00755	0.006949	0.00823	0.412857	5,948	61.012653	99.925117	79.450027	0	0	13.25	18	37	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	1,240.0238	1,240.5582	1,240.1544	1,448.1958	1,496.4404	1.890773	1.890039	1.890601	1.659768	1.614904	13	7	0.857143	1.469079	17.984917	12.709476	11.228731	9.912563	7.963781	5.667001	17.984917	12.709476	11.228731	9.912563	7.963781	5.340538	0.691728	0.438258	0.273871	0.173905	0.110608	0.067602	3.724636	230.66624	19.322235	8.56633	7.164954	6.366179	0.577198	0.350726	0.195262	0.112524	55.75	0	1	3	0	0	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	400.89301	0	400.89301	32.383957	79.978546	51.037804	41.347721	18.911983	5.065188	0	0	0	172.1678	19.503931	22.294813	9.706819	0	0	51.479984	41.568829	36.493755	195.83556	14.250296	0	9.75903	0	0	1,329
O(C)c1ccccc1-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C	BACE_1330	null	5.124939	363.45279	3.1884	3	0	4	27	0	3	4	67.919998	58.417999	105.1919	47.783001	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	2	0	0	8	2	0	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	12.3124	5.0223	0	0	30.268299	3.9137	0	3.1388	9.888	0	1.0502	0	9.6873	0	0	0	0	0	0	7.2601	0	3.1213	0	0	16.1415	8.0149	0	0	0	0	0	0	0	0	0	0	4.1041	2.5111	0	0	3.7835	1.9569	0	1.5694	2.472	0	1.0502	0	9.6873	0	0	0	0	0	0	7.2601	0	3.1213	0	0	16.1415	8.0149	0	0	0	0	0	0	0	0	0	0	150	344	183	365	47	19.591572	1.894737	2.065999	0.225926	1,899	5.410256	25.661469	24	2.731584	0.235375	621.23987	103.57423	133.08759	57.5	8,292	12,954	22.222221	11	8,623	20,819	140.66667	102	1,044	86	23.287586	5.25638	1.667872	600	278	10.296296	1.56653	15.97599	9.279817	7.731142	5.88626	4.09445	2.775934	0.591703	0.309327	0.171803	0.096496	0.051828	0.030844	1,479.6666	135.41167	4.358531	648	0.927982	6.5	4.055556	3.048611	1.725	0.878611	0.659683	0.480088	0.327546	0.21125	0.181512	0.216667	0.096561	0.064864	0.042073	0.023746	0.02128	0.016555	0.013102	0.009185	0.009076	0.504032	7,775	62.845734	103.57423	80.538315	0	0	13.75	6	41	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	0	1,588.0358	1,588.673	1,588.1752	1,808.0178	1,860.7117	1.63287	1.632313	1.632753	1.470294	1.436512	13	7	0.857143	1.372194	19.181435	12.925671	12.185418	10.514447	8.529169	5.838278	19.181435	12.925671	12.185418	10.075616	8.529169	5.758897	0.710423	0.430856	0.270787	0.173718	0.107964	0.065442	3.79686	240.22614	20.280001	9.212018	6.779538	6.919249	0.596825	0.368294	0.200161	0.110286	58.416668	1	0	3	0	0	27	30	21	21	4	4	1	1	38	-17	0.777778	-1.619048	0.190476	454.43088	0	454.43088	54.132046	63.388626	45.990231	9.751966	16.265728	5.065188	0	0	0	259.8371	9.751966	40.498199	0	0.447259	0	60.059982	24.838627	162.62132	118.78341	20.071724	9.378205	7.98017	0	0	1,330
s1cc(cc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C	BACE_1331	null	5.124939	339.4545	2.5022	2	0	3	24	0	3	4	86.93	51.084	95.816002	43.744999	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	1	0	0	0	0	2	2	0	0	7	2	0	2	3	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	1	0	0	0	0	8.4814	4.9934	0	0	25.862101	3.9107	0	3.0999	7.7104	0	1.0515	0	9.581	0	0	0	0	0	0	7.168	0	3.0914	0	0	15.9208	0	0	0	0	0	0	2.6248	0	0	0	0	4.2407	2.4967	0	0	3.6946	1.9553	0	1.55	2.5701	0	1.0515	0	9.581	0	0	0	0	0	0	7.168	0	3.0914	0	0	15.9208	0	0	0	0	0	0	2.6248	0	0	0	0	136	282.44446	166	305	39	17.799812	1.932886	2.099415	0.237024	1,371	4.967392	23.211081	23	2.689798	0.243658	261.49762	87.546318	113.29633	50.5	6,118	8,943	17.958334	10	6,435	13,516.333	114.25	83	750	70	19.996307	5.171306	1.628245	497	227	9.458333	1.458333	13.89864	8.222182	7.042884	5.32279	3.494943	2.59022	0.57911	0.304525	0.171778	0.096778	0.052163	0.030473	1,056.5	108.08528	3.958629	540	0.913576	6	3.611111	2.451389	1.552778	0.718889	0.523311	0.388889	0.203318	0.190949	0.11274	0.222222	0.095029	0.062856	0.04567	0.023963	0.020932	0.016908	0.010166	0.010608	0.009395	0.508355	5,208	54.899162	87.546318	75.730827	0	0	11.694445	6	10	31	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	1,153.5892	1,163.275	1,153.6566	1,275.4287	1,300.3518	1.610524	1.599515	1.610442	1.478128	1.454267	12	6	1	1.366558	17.25053	11.976982	11.611206	9.997716	7.363948	6.117547	16.896976	11.476982	11.113315	9.044365	7.056077	4.940225	0.704041	0.425073	0.271056	0.17393	0.105315	0.063336	3.606357	204.8243	17.891075	8.026227	6.976046	5.983243	0.60372	0.364851	0.194738	0.109191	51.083332	1	1	2	0	0	24	27	20	20	4	4	1	1	36	-16	0.833333	-1.6	0.2	388.23804	0	388.23804	41.438408	37.648636	67.514542	14.757373	16.265728	0	0	0	0	210.61334	0	40.498199	0	16.382317	0	34.319988	41.552326	147.97136	70.08374	20.071724	9.378205	7.98017	0	0	1,331
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(-n2nccn2)ccc1	BACE_1332	null	5.113509	484.5614	2.4544	4	3	9	35	0	2	4	96.650002	85.917999	128.6256	58.766998	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	1	7	0	0	9	2	0	1	5	0	1	0	0	1	0	1	0	0	0	0	2	0	1	1	1	0	0	0	0	2	0	0	0	0	0	0	3.7576	21.6772	0	0	30.1369	2.2572	0	1.2861	8.1247	0	1.7374	0	0	5.4694	0	5.6848	0	0	0	0	11.8671	0	2.8827	17.6929	16.254299	0	0	0	0	34.3894	0	0	0	0	0	0	3.7576	3.0967	0	0	3.3485	1.1286	0	1.2861	1.6249	0	1.7374	0	0	5.4694	0	5.6848	0	0	0	0	5.9336	0	2.8827	17.6929	16.254299	0	0	0	0	17.1947	0	0	0	0	0	0	182	499	211	469	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	77.5	16,610	28,449	35.808979	11	17,317	50,079	221.31429	156	2,286	137	48.809734	5.698957	2.351538	896	419	11.971429	1.689796	19.830982	12.063132	9.381665	6.7977	5.000835	3.016161	0.566599	0.317451	0.177013	0.101458	0.060251	0.032784	3,387.3333	241.96097	5.597481	1,080	0.952353	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	106.26279	0	0	19.75	54	75	0	110	0	0	5	0	30	0	0	0	0	0	4	0	0	0	3,278.0596	3,282.5208	3,276.2058	4,169.3354	4,436.7588	1.622928	1.620927	1.623497	1.294616	1.222511	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	85.916664	0	1	3	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	602.70758	1.780932	600.92664	53.039043	71.162086	113.39085	21.84379	8.536322	15.658573	0	0	35.550434	283.52649	18.41943	24.717337	35.550434	26.30386	0	21.609356	50.029293	206.06975	155.87375	23.302103	7.98017	8.188327	0	24.663788	1,332
S1CC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N	BACE_1335	null	5.102373	298.40259	2.9211	3	0	3	21	0	1	3	72.910004	43.417999	88.171997	40.945	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	2	1	0	0	8	0	0	1	4	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	7.9458	2.1421	0	0	28.951401	0	0	1.9177	9.1839	0	0.7585	0	9.1676	0	0	0	0	0	0	6.524	0	0	0	0	0	7.5912	0	0	0	0	3.0395	0	0	0	0	0	3.9729	2.1421	0	0	3.6189	0	0	1.9177	2.296	0	0.7585	0	9.1676	0	0	0	0	0	0	6.524	0	0	0	0	0	7.5912	0	0	0	0	3.0395	0	0	0	0	0	112	244.44444	132	262	32	15.197122	1.923664	2.061992	0.256519	929	4.42381	20.517895	17	2.506144	0.246541	48.672375	71.845673	93.753372	44	4,046	6,052.6665	13.877551	7	4,106	8,974.333	88.476189	64	514	63	11.903431	1.847368	1.52881	382	179	8.523809	1.260771	12.166969	6.837349	5.18746	3.659332	2.361764	1.371718	0.57938	0.297276	0.157196	0.085101	0.046309	0.02365	711.33331	56.207485	3.278618	180	0.891828	5.5	2.888889	1.569444	0.952222	0.802222	0.306122	0.29691	0.162265	0.074691	0.048875	0.23913	0.087542	0.049045	0.034008	0.030855	0.013915	0.016495	0.01159	0.008299	0.012219	0.490879	3,145	46.23391	71.845673	66.67852	0	0	10.444445	2	18	5	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	689.4762	718.57739	689.53082	837.88361	849.57373	2.157695	2.073304	2.157571	1.832413	1.820021	11	6	0.833333	1.602161	15.225586	10.53108	9.999745	8.611411	6.463046	4.940872	14.872033	10.104303	9.32657	7.79078	5.959082	3.937614	0.708192	0.439318	0.282623	0.181181	0.116845	0.074295	3.280609	163.51939	16.361023	6.945979	6.642485	5.411587	0.585658	0.346978	0.183688	0.103949	43.416668	0	1	2	0	0	21	23	17	17	3	3	1	1	31	-14	0.809524	-1.647059	0.176471	349.81058	0	349.81058	38.551849	68.639977	27.411821	2.750695	16.265728	5.065188	0	0	0	191.12531	9.751966	22.559864	0	0	17.368519	42.899986	42.604626	70.18029	131.37486	13.070454	0	0	0	0	1,335
O1c2cc(ccc2OC1)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_1337	null	5.093126	553.68958	4.2881	6	4	14	40	4	4	3	125.99	94.667	151.84869	66.934998	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	5	5	0	0	8	6	0	3	4	0	0	0	0	0	0	3	0	0	0	0	0	0	0	1	3	2	0	0	0	0	0	0	0	0	0	0	25.0506	12.1842	0	0	28.6399	10.092	0	4.398	7.4144	0	0	0	0	0	0	18.2563	0	0	0	0	0	0	0	18.3804	54.985699	14.7755	0	0	0	0	0	0	0	0	0	0	5.0101	2.4368	0	0	3.58	1.682	0	1.466	1.8536	0	0	0	0	0	0	6.0854	0	0	0	0	0	0	0	18.3804	18.3286	7.3878	0	0	0	0	0	0	0	0	0	0	198	516	224	480	57	26.75861	1.791045	1.952216	0.193316	5,770	7.397436	35.934929	22	3.197085	0.212647	177,508	172.64243	225.72589	87.5	23,851	37,876	49.224998	13	24,095	59,732	288.5	195	3,740	228	56.964012	6.63417	2.27029	1,161	559	13.975	1.97875	24.106894	14.036269	11.371537	6.78385	4.436454	2.823118	0.602672	0.334197	0.199501	0.099763	0.056878	0.031023	5,372.3159	227.67122	6.003812	174	1.002591	9.5	4.666667	2.319444	2.519445	1.468611	1.028662	0.917517	0.670446	0.492816	0.470158	0.22619	0.081871	0.040692	0.044201	0.022947	0.015826	0.014116	0.009717	0.007467	0.007969	0.463026	30,396	92.434151	172.64243	119.56322	0	0	22.75	18	119	0	0	0	0	124	0	0	0	0	0	0	0	0	0	0	0	5,104.2202	5,109.1641	5,105.0811	6,429.2759	6,772.7979	1.844173	1.842333	1.84386	1.465407	1.391234	18	9	1	1.634824	29.233475	19.027784	17.478365	13.142841	9.594361	7.394379	29.233475	19.027784	17.478365	13.142841	9.594361	7.008296	0.730837	0.453043	0.306638	0.193277	0.123005	0.081492	4.782617	376.14908	34.489796	17.333334	16.444445	14.945579	0.578929	0.316399	0.158795	0.093813	94.666664	0	1	2	0	0	40	42	15	17	3	1	0.333333	3	33	-16	0.375	-2.133333	0.066667	759.47235	0	759.47235	98.015083	85.278481	115.76273	19.503931	5.003803	10.130377	0	0	0	425.77795	36.142429	67.373009	6.779002	0	0	94.428604	38.635296	303.58282	131.22791	40.237965	9.225188	31.840132	0	0	1,337
Fc1ccc(cc1)Cc1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccccc1	BACE_1339	null	5.086186	399.48331	3.0048	1	0	4	30	0	1	5	55.59	61.918999	114.8389	55.769001	0	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	4	0	0	13	0	0	2	5	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	10.6584	0	0	48.563499	0	0	5.3458	11.7397	0	1.1839	0	10.4969	0	0	0	0	0	0	7.4477	0	4.1501	0	0	0	0	0	0	0	16.200399	0	0	0	0	0	0	0	2.6646	0	0	3.7357	0	0	2.6729	2.3479	0	1.1839	0	10.4969	0	0	0	0	0	0	7.4477	0	4.1501	0	0	0	0	0	0	0	16.200399	0	0	0	0	0	0	166	385	202	416	53	23.34499	2.080925	2.177476	0.206968	2,314	5.31954	27.674311	26	2.697535	0.205255	33.585712	125.42181	150.49593	63.5	10,363	16,394	27.168888	10	11,127	27,490	154.26666	103	1,538	142	23.325222	5.286285	1.882314	693	311	10.366667	1.475556	16.683723	10.291458	7.840406	5.887153	4.374156	2.726598	0.556124	0.30269	0.160008	0.084102	0.045564	0.02371	1,748.0804	190.04314	3.699191	6,264	0.90807	6	3.777778	3.048611	1.771111	0.840833	0.770748	0.47658	0.255748	0.150633	0.115905	0.176471	0.077098	0.057521	0.032798	0.015015	0.01573	0.012542	0.008525	0.005579	0.005268	0.401277	9,129	74.147652	125.42181	90.515205	0	0	14.75	15	0	0	44	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,859.8572	1,861.2339	1,858.9774	2,091.0981	2,161.7004	1.665714	1.664658	1.666204	1.498949	1.456801	13	7	0.857143	1.344811	20.553831	14.66467	13.274673	11.626418	10.037854	7.309681	20.553831	14.66467	13.274673	11.626418	10.037854	7.109696	0.685128	0.431314	0.270912	0.166092	0.104561	0.064634	4.024637	293.75574	21.769449	9.43315	7.504448	6.84515	0.581966	0.351861	0.208341	0.126913	64.416664	0	1	4	0	0	30	34	27	29	5	3	0.6	1.666667	55	-26	0.9	-1.925926	0.111111	465.66653	5.244615	460.42191	39.79631	105.4335	39.743713	0	20.29184	5.680174	0	0	17.775217	236.94577	0	9.706819	35.872875	0.447259	0	85.799973	39.361153	83.9599	161.82292	25.751898	7.340097	0	-6.106466	21.710098	1,339
Fc1ccncc1-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC)cc1	BACE_1340	null	5.086186	363.38489	3.499	4	0	4	27	0	1	4	69.730003	63.418999	99.518204	48.327	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	1	1	0	0	11	0	0	1	6	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	1	0	0	0	0	0	0	3.5714	1.646	0	0	35.158501	0	0	1.1225	9.7304	0	0.1933	0	8.9307	0	0	0	0	0	0	6.3613	5.4376	0	0	0	0	15.1167	0	0	0	16.839001	0	0	0	0	0	0	3.5714	1.646	0	0	3.1962	0	0	1.1225	1.6217	0	0.1933	0	8.9307	0	0	0	0	0	0	6.3613	5.4376	0	0	0	0	7.5584	0	0	0	16.839001	0	0	0	0	0	0	146	412	176	413	46	20.166935	1.98773	2.110497	0.222679	1,769	5.039886	25.353413	22	2.699927	0.216083	68.088181	105.9446	131.05746	59	7,743	13,527	22.411522	9	8,065	24,237	131.03703	89	1,135	110	28.898262	6.221967	2.050546	574	265	9.814815	1.451303	14.724198	8.453412	6.263818	4.716576	3.165013	1.857409	0.545341	0.28178	0.14567	0.07861	0.041645	0.021107	1,349.5333	123.50252	3.42635	1,080	0.845341	6	4	2.097222	1.304444	1.121944	0.773832	0.470522	0.301619	0.128125	0.102949	0.2	0.093023	0.045592	0.028988	0.026092	0.020364	0.013443	0.010054	0.006406	0.010295	0.443962	6,637	64.038963	105.9446	82.780159	0	0	14.5	18	37	0	20	0	0	7	0	19	0	0	0	0	0	0	0	0	0	1,364.8334	1,365.8627	1,364.0673	1,617.8927	1,684.1729	1.909238	1.908065	1.909988	1.661092	1.608354	13	7	0.857143	1.483557	18.85516	13.120159	11.756236	10.379391	8.364191	5.974993	18.85516	13.120159	11.756236	10.379391	8.364191	5.64853	0.698339	0.437339	0.273401	0.17299	0.110055	0.068055	3.755799	244.45322	20.223587	8.751362	7.044926	6.55496	0.582496	0.356785	0.19713	0.110835	63.416668	0	1	3	0	0	27	30	23	23	4	4	1	1	42	-19	0.851852	-1.652174	0.173913	405.00626	0	405.00626	32.383957	71.398552	51.037804	41.347721	18.911983	10.745362	0	0	17.775217	161.40565	19.503931	22.294813	27.482035	0	0	42.899986	41.568829	36.493755	185.07339	19.93047	0	9.75903	0	0	1,340
O1c2c(cc(N3CCCCC3)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_1342	null	5.062432	342.4353	2.3086	3	0	1	25	0	1	4	71.160004	53.334999	97.307701	40.941002	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	6	0	0	3	0	0	2	3	0	2	0	1	0	0	0	0	0	0	1	0	2	0	0	1	1	0	0	0	0	0	0	0	0	0	0	13.0879	18.0889	0	0	11.8743	0	0	2.8082	7.1681	0	1.2394	0	9.623	0	0	0	0	0	0	6.907	0	7.7323	0	0	16.9268	9.1514	0	0	0	0	0	0	0	0	0	0	4.3626	3.0148	0	0	3.9581	0	0	1.4041	2.3894	0	0.6197	0	9.623	0	0	0	0	0	0	6.907	0	3.8661	0	0	16.9268	9.1514	0	0	0	0	0	0	0	0	0	0	144	322	177	354	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	8,640	18.016001	11	6,057	12,762	106.08	73	827	84	25.92886	6.092824	2.220522	441	203	8.12	1.1744	15.210179	9.043891	7.961148	5.505232	4.21448	2.541734	0.608407	0.322996	0.180935	0.09025	0.050172	0.024677	919.41907	90.503975	2.454909	1,050	0.968988	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	74.143257	0	0	13	24	35	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	1,086.4286	1,087.6184	1,086.6598	1,446.8312	1,536.6074	1.965041	1.96301	1.964641	1.496246	1.413353	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	53.333332	0	1	3	0	0	25	28	20	22	4	2	0.5	2	42	-20	0.8	-2	0.1	442.31351	0	442.31351	76.949677	15.043115	45.990231	9.751966	13.058031	9.749552	0	0	0	271.77097	9.751966	31.49634	9.706819	0.447259	0	4.449362	55.250164	267.12674	32.476208	20.071724	3.556777	7.98017	0	0	1,342
Clc1cc(cc(Cl)c1)CNC(=[NH2+])NC(=O)Cn1c2c(cccc2)cc1	BACE_1343	null	5.057992	376.2598	2.2262	1	1	6	25	0	0	3	71.650002	54.890999	95.347702	47.279999	0	1	0	0	1	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	0	2	0	0	9	0	0	2	3	2	0	0	0	0	0	2	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	2	0	0	3.8686	0	0	29.897301	0	0	3.733	5.0354	4.3537	0	0	0	0	0	10.6957	0	0	0	0	0	0	3.4317	0	15.5265	0	0	0	0	0	0	0	0	0	14.5916	0	0	1.9343	0	0	3.3219	0	0	1.8665	1.6785	2.1769	0	0	0	0	0	5.3479	0	0	0	0	0	0	3.4317	0	15.5265	0	0	0	0	0	0	0	0	0	7.2958	0	128	304.20987	146	319.22223	34	17.799812	1.898734	2.038048	0.237024	1,767	5.89	24.816322	17	2.869275	0.280901	234.3587	86.865997	123.38423	53.666668	7,643	11,655.333	21.625601	8	7,934	18,025.086	141.36	105	909	79	22.545233	5.16908	1.879186	600	280	11.2	1.792	13.299108	7.660867	5.595557	3.673567	2.428345	1.328062	0.531964	0.283736	0.151231	0.081635	0.044152	0.023715	1,534.931	102.60632	6.03405	174	0.851207	6	2.222222	2.104167	1.070556	0.562778	0.491429	0.286494	0.212656	0.1025	0.097851	0.222222	0.06006	0.061887	0.034534	0.022511	0.020476	0.01146	0.011192	0.005395	0.006116	0.449738	7,985	53.609657	86.865997	80.702408	0	0	12.833333	19	13	0	0	58	0	0	0	0	18	0	0	0	0	0	0	4	0	1,374.8936	1,398.1232	1,374.5537	1,917.3495	2,050.4197	1.714436	1.693608	1.714594	1.225389	1.142616	14	7	1	1.351507	18.81119	12.585391	11.904892	8.806736	7.847304	4.809125	17.81119	12.00804	11.088395	8.335331	7.052677	4.196075	0.712448	0.444742	0.299686	0.18523	0.12823	0.082276	3.805785	193.1656	20.641031	9.910139	10.729463	8.18222	0.578714	0.319514	0.180042	0.093281	58.888889	0	1	2	0	0	25	27	15	17	3	1	0.333333	3	33	-16	0.6	-2.133333	0.066667	402.70932	10.525093	392.18423	36.178066	68.639977	81.416176	10.921895	4.301667	3.833939	4.298225	0	0	193.11938	-0.300915	17.938335	17.304094	6.521303	0	79.554146	47.502571	47.145275	124.95062	20.071724	0	7.98017	0	34.041992	1,343
S1CC(N=C1N)(C)c1cc(NC(=O)c2ncccc2)ccc1	BACE_1344	null	5.046724	312.3894	2.3282	4	1	3	22	0	1	3	105.67	50.417999	87.164001	40.492001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	1	1	0	0	8	0	0	2	3	0	1	0	1	0	0	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	4.2664	2.2264	0	0	25.7981	0	0	2.2246	5.4422	0	0.774	0	8.8507	0	0	4.576	0	0	0	6.36	5.3908	0	0	0	14.5913	0	0	0	0	0	2.6496	0	0	0	0	0	4.2664	2.2264	0	0	3.2248	0	0	1.1123	1.8141	0	0.774	0	8.8507	0	0	4.576	0	0	0	6.36	5.3908	0	0	0	14.5913	0	0	0	0	0	2.6496	0	0	0	0	0	116	284.44446	135	296	32	15.890269	1.927007	2.059133	0.250862	1,110	4.805195	21.678528	17	2.681276	0.257348	54.083271	75.417999	101.1226	47	4,843	7,704.3335	15.818182	7	4,981	12,230.333	100.90909	73	614	68	19.760824	5.153265	1.89656	439	205	9.318182	1.409091	12.114183	6.878213	5.262477	3.497934	2.165171	1.188501	0.550645	0.286592	0.154779	0.081347	0.043303	0.022009	895.86664	67.707024	4.085164	180	0.859777	5.5	2.888889	1.756944	1.001111	0.593889	0.362494	0.295139	0.183177	0.083758	0.060508	0.229167	0.084967	0.054905	0.035754	0.022842	0.016477	0.014757	0.010775	0.005983	0.006723	0.475626	4,089	47.9823	75.417999	70.048332	0	0	11.444445	35	21	19	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	852.4881	867.33032	852.63232	1,099.7778	1,155.6149	1.966048	1.936942	1.96572	1.535729	1.462772	12	6	1	1.516918	15.932693	11.020423	10.460431	8.627414	6.551267	4.736928	15.57914	10.566298	9.842632	7.95112	6.098334	3.764348	0.708143	0.440262	0.289489	0.18491	0.121967	0.076823	3.430812	170.1474	17.327156	7.591157	7.758462	5.97878	0.586093	0.338177	0.178557	0.098015	50.416668	0	1	2	0	0	22	24	17	17	3	3	1	1	31	-14	0.772727	-1.647059	0.176471	348.83203	0	348.83203	32.664555	54.52359	75.941307	10.921895	12.353073	4.684363	4.699446	0	0	153.04381	0	49.939968	6.521303	0	0	42.805073	47.271969	73.377953	80.56086	40.663456	0	0	7.691464	0	1,344
O(C(C)C)C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C	BACE_1345	null	5.045757	619.77087	3.2404	6	4	16	45	3	3	4	133.81	102.168	170.5128	74.273003	1	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	5	5	0	0	10	5	0	7	2	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	3	2	0	0	0	0	0	0	0	0	0	0	22.817101	12.7854	0	0	38.0951	8.2365	0	13.6132	5.3497	0	0	0	0	5.4034	0	11.4935	0	0	0	0	0	4.07	0	18.194599	55.965199	17.4639	0	0	0	0	0	0	0	0	0	0	4.5634	2.5571	0	0	3.8095	1.6473	0	1.9447	2.6748	0	0	0	0	5.4034	0	5.7468	0	0	0	0	0	4.07	0	18.194599	18.6551	8.7319	0	0	0	0	0	0	0	0	0	0	228	579	264	560	70	31.035275	1.836735	1.993063	0.179503	7,545	7.621212	39.208893	27	3.225405	0.193498	146,364.52	209.4447	260.56378	98	31,731	49,161	64.755554	15	32,761	77,938	335.33334	221	5,145	274	58.920052	7.13878	2.170498	1,313	623	13.844444	2.254815	26.915915	15.75465	12.195937	8.377377	6.003535	3.281012	0.598131	0.328222	0.184787	0.100932	0.056637	0.029559	6,781.6665	380.16293	5.139871	648	0.984666	9	4.722222	3.972222	2.883889	2.076389	1.576417	1.138853	1.094246	0.67	0.512701	0.1875	0.074956	0.056746	0.038452	0.027321	0.019225	0.013242	0.012873	0.007882	0.006928	0.438198	40,469	108.63634	209.4447	135.24759	0	0	25	36	142	0	0	0	0	106	0	0	0	0	0	0	0	0	0	0	0	6,444.7856	6,452.4126	6,446.3813	9,158.8193	9,878.2676	1.72751	1.725453	1.727091	1.229697	1.142813	18	9	1	1.480803	32.509495	21.544622	19.489367	15.287601	12.951465	8.076428	32.509495	21.544622	19.489367	14.712686	12.951465	7.993094	0.722433	0.448846	0.295293	0.183909	0.122184	0.072664	5.1271	463.04126	37.8125	20.497858	15.84	17.223894	0.579127	0.331925	0.180267	0.094034	103.66666	1	0	3	0	0	45	48	21	21	4	4	1	1	38	-17	0.466667	-1.619048	0.190476	835.6311	6.230293	829.40082	97.452766	112.40179	142.26605	19.958273	5.29251	0	0	0	0	458.2597	28.171394	66.045547	6.779002	0	8.935896	96.105698	55.091312	262.20267	225.5347	20.13299	10.035862	23.571255	8.360995	24.663788	1,345
S(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1346	null	5.040958	377.5025	4.7501	2	1	5	27	0	2	4	86.209999	57.167999	113.7794	52.195999	1	1	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	2	2	0	0	9	2	0	1	6	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	8.1389	5.2864	0	0	33.7299	3.342	0	0.9125	13.7068	0	0	0	9.1233	0	0	0	0	0	0	0	6.2469	0	2.7636	0	14.832	0	0	0	0	0	3.2069	0	0	0	0	0	4.0695	2.6432	0	0	3.7478	1.671	0	0.9125	2.2845	0	0	0	9.1233	0	0	0	0	0	0	0	6.2469	0	2.7636	0	14.832	0	0	0	0	0	3.2069	0	0	0	0	0	146	316.44446	175	344	43	19.997036	1.951807	2.097258	0.223623	2,126	6.05698	26.290466	22	3.115456	0.269076	288.12149	99.439003	136.05066	56.5	9,294	13,696	27.572016	10	9,743	20,614.666	157.48148	117	1,093	117	19.662096	4.952858	1.760807	721	332	12.296296	2.0631	15.553341	9.231611	6.968001	5.144213	3.525063	2.237753	0.57605	0.30772	0.162047	0.090249	0.048959	0.027627	1,586	145.14276	4.761337	648	0.923161	5.5	3.444444	2.013889	1.498889	0.868056	0.519229	0.408022	0.273376	0.141566	0.148048	0.183333	0.086111	0.046835	0.041636	0.027127	0.018544	0.015693	0.011886	0.007451	0.008709	0.438615	9,983	60.569695	99.439003	84.814812	0	0	13.194445	6	10	37	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	1,599.881	1,667.995	1,599.9233	1,805.2645	1,804.4368	1.608031	1.5559	1.607992	1.454353	1.454064	16	8	1	1.22427	19.319445	13.517006	12.547839	10.714626	8.587046	5.899116	18.965891	13.062881	11.864826	9.741937	8.07262	5.399206	0.70244	0.435429	0.275926	0.180406	0.11212	0.068344	3.983473	228.91386	20.759876	10.505487	8.406197	8.077504	0.58545	0.351396	0.187061	0.104586	57.166668	1	0	3	0	0	27	30	21	21	4	4	1	1	38	-17	0.777778	-1.619048	0.190476	438.29285	0	438.29285	26.673225	96.977127	47.451828	0	6.257994	1.16258	4.988153	0	0	254.78195	0	30.490465	9.441768	0	17.065081	61.785709	29.460711	151.85757	101.84756	20.071724	9.368159	0	6.904104	0	1,346
s1cc(nc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(C)(C)C	BACE_1349	null	5.028724	452.5809	3.0646	3	3	10	31	0	2	3	107.07	75.500999	113.3644	52.348999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	0	0	0	0	1	0	1	0	0	0	0	4	4	0	0	4	2	0	1	5	0	2	0	0	1	0	1	0	0	0	0	1	0	0	1	1	0	0	0	0	2	0	1	0	0	0	0	18.9809	11.0935	0	0	11.9837	2.2466	0	1.2634	8.3269	0	3.8486	0	0	5.194	0	5.5699	0	0	0	0	7.5413	0	0	17.0819	15.9049	0	0	0	0	33.834301	0	3.2299	0	0	0	0	4.7452	2.7734	0	0	2.9959	1.1233	0	1.2634	1.6654	0	1.9243	0	0	5.194	0	5.5699	0	0	0	0	7.5413	0	0	17.0819	15.9049	0	0	0	0	16.9172	0	3.2299	0	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	20,018	32.035381	12	12,547	31,294.666	193.41936	138	1,718	125	46.765144	5.545363	2.343156	774	373	12.032258	1.841831	18.543839	10.651249	9.833584	5.418171	3.825232	2.503092	0.598188	0.322765	0.200685	0.098512	0.057093	0.030902	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	0	0	17.694445	14	29	12	50	0	0	5	15	30	0	0	22	0	0	4	0	0	0	2,555.7261	2,586.5281	2,554.0042	3,243.5691	3,420.6138	1.765574	1.742644	1.766365	1.401003	1.333628	15	8	0.875	1.511319	23.164743	14.90907	15.462998	10.458183	8.382778	6.672307	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	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	0	35.550434	311.20013	18.41943	24.717337	44.992203	0	15.935058	30.917171	20.871536	265.58939	80.909103	23.302103	11.767013	8.188327	0	24.663788	1,349
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](CC)C(C(=O)NOCc2ccccc2)=C1C)C	BACE_1350	null	5.022276	611.77197	2.3135	5	4	14	43	3	4	4	150.03	101.585	163.33749	71.883003	1	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	4	5	0	0	10	4	0	6	2	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	4	1	0	0	0	0	0	0	0	1	0	0	16.8344	13.3641	0	0	37.578701	6.5767	0	10.8353	5.2262	0	0	0	0	5.3459	0	11.2354	0	0	0	0	0	3.1642	0	18.059	73.184097	8.528	0	0	0	0	0	0	0	-3.0057	0	0	4.2086	2.6728	0	0	3.7579	1.6442	0	1.8059	2.6131	0	0	0	0	5.3459	0	5.6177	0	0	0	0	0	3.1642	0	18.059	18.296	8.528	0	0	0	0	0	0	0	-3.0057	0	0	222	553.02368	260	477.76923	70	29.531199	1.823322	1.98729	0.184018	6,529	7.230343	37.695343	28	3.146886	0.193153	116,536.97	199.87802	244.74077	92.666664	27,593	42,479.848	56.194698	15	28,571	67,281.539	303.67441	202	4,372	258	67.248428	7.094769	5.703393	1,245	588	13.674418	2.411033	25.54567	15.424908	12.007983	8.536588	6.407837	3.614147	0.594085	0.335324	0.184738	0.10285	0.058787	0.031427	5,837.3335	341.9437	5.321	648	1.005972	9	4.944445	4.347222	3.163889	2.652778	1.231111	1.142326	0.954664	0.79	0.545759	0.195652	0.079749	0.062103	0.040563	0.034452	0.015199	0.015231	0.011933	0.009875	0.007375	0.464757	33,686	105.24324	199.87802	137.50714	0	0	23.777779	36	134	20	0	0	0	98	26	0	0	0	0	0	0	0	0	0	0	5,461.1338	5,582.1455	5,462.2446	7,711.3379	8,176.6074	1.78815	1.748188	1.787789	1.275034	1.204381	18	9	1	1.500059	31.39769	21.400595	20.309563	15.530333	13.715734	8.646195	31.14769	20.506258	18.959883	14.192526	12.815948	8.06333	0.724365	0.445788	0.291691	0.177407	0.117577	0.070731	4.908267	444.27463	36.338017	18.738079	14.025578	15.834991	0.584247	0.341634	0.189328	0.100989	102.63889	1	0	3	0	0	43	46	21	21	4	4	1	1	38	-17	0.488372	-1.619048	0.190476	773.97229	6.230293	767.742	82.096718	112.63195	149.76215	9.759049	5.29251	0	0	0	0	414.42993	18.41943	54.438953	0	32.91787	8.935896	96.105698	33.947567	256.22687	194.34596	20.363148	10.035862	23.571255	0	24.663788	1,350
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCC)ccc1)C	BACE_1351	null	5.022276	434.54739	1.0559	2	1	5	30	0	4	4	71.459999	70.834999	113.0414	52.248001	1	1	0	0	1	1	0	0	1	0	1	0	0	0	0	1	0	0	1	0	0	1	0	0	1	1	0	0	0	1	0	0	0	1	0	0	2	6	0	0	8	1	0	0	4	0	1	0	0	0	0	1	0	0	1	0	0	1	0	0	2	1	0	0	0	1	0	0	0	1	0	0	9.6059	16.790899	0	0	28.3356	2.3417	0	0	7.8943	0	1.1224	0	0	0	0	5.1368	0	0	4	0	0	3.3761	0	0	33.245098	8.6108	0	0	0	17.3225	0	0	0	-2.9669	0	0	4.8029	2.7985	0	0	3.5419	2.3417	0	0	1.9736	0	1.1224	0	0	0	0	5.1368	0	0	4	0	0	3.3761	0	0	16.622499	8.6108	0	0	0	17.3225	0	0	0	-2.9669	0	0	164	401.02368	196	322.23077	51	21.55323	1.894737	2.051233	0.215399	2,514	5.77931	28.087456	25	2.927421	0.227238	534.05524	121.58031	152.966	64.666664	10,850	17,135	29.84	11	11,250	27,858.154	167.60001	120	1,428	144	40.919628	5.90796	5.475571	752	349	11.633333	1.815556	17.695824	10.975115	8.902474	6.813933	5.272469	3.488755	0.589861	0.332579	0.181683	0.10483	0.059914	0.034888	1,889.0333	156.38432	4.103497	1,080	0.997738	8.5	4	3.541667	2.223889	1.343889	0.963311	0.428819	0.370638	0.185941	0.189473	0.257576	0.081633	0.069444	0.043606	0.027426	0.021893	0.014294	0.013727	0.007152	0.008238	0.536751	11,028	71.787766	121.58031	98.406044	0	0	16.277779	11	44	7	18	0	0	24	12	25	0	0	5	0	0	0	0	0	0	2,021.3705	2,082.5645	2,020.7581	2,841.8608	2,976.3625	1.726297	1.674146	1.726585	1.24369	1.18955	15	8	0.875	1.404386	21.60516	15.14838	15.038471	12.064502	10.715934	7.815629	21.35516	14.327266	13.763679	10.987927	9.586169	6.491035	0.711839	0.43416	0.280891	0.169045	0.108934	0.068327	3.984924	279.25882	23.594385	9.742551	8.388341	7.662316	0.591174	0.342491	0.195076	0.111306	70.388885	0	1	3	0	0	30	33	22	23	4	3	0.75	1.333333	43	-20	0.733333	-1.818182	0.136364	519.46069	-3.499548	522.96027	57.644001	65.761696	56.163185	9.751966	2.646255	15.429726	0	0	17.775217	294.28864	6.252418	0	17.775217	39.507309	-0.619862	25.739992	63.511436	154.18001	176.51683	21.89237	0	2.37307	0	12.331894	1,351
Brc1sccc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-]	BACE_1352	null	5.022276	440.76181	3.9158	1	0	5	25	0	1	3	92.760002	61.445999	102.1305	45.816002	1	1	0	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	1	2	2	0	0	5	1	0	2	5	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	1	8.8652	3.9915	0	0	16.007099	0.0805	0	0.9677	9.468	0	1.0102	0	0	0	0	5.0859	0	0	0	7.0104	0	0	0	0	0	0	0	13.9575	18.9175	0	0	2.2061	0	0	7.6393	4	4.4326	1.9958	0	0	3.2014	0.0805	0	0.4839	1.8936	0	1.0102	0	0	0	0	5.0859	0	0	0	7.0104	0	0	0	0	0	0	0	13.9575	18.9175	0	0	2.2061	0	0	7.6393	4	134	306.11661	156	300.81482	38	17.106665	1.796407	1.982317	0.241778	1,454	4.846667	23.748882	20	2.43908	0.22296	677.94098	93.047333	118.47496	53.083332	6,194	9,086.0371	18.2528	10	6,244	13,042.489	116.32	81	883	75	28.79365	4.676545	2.819729	461	219	8.76	1.168	13.806203	7.829554	6.690717	4.072643	2.825614	1.809547	0.552248	0.289983	0.167268	0.083115	0.046322	0.024453	1,196.9143	80.010742	3.729949	175	0.86995	7.5	3.333333	2.319444	1.803889	1.291667	0.848209	0.442708	0.363308	0.142199	0.066624	0.277778	0.083333	0.061038	0.050108	0.033991	0.021749	0.014757	0.015138	0.00711	0.013325	0.565002	5,201	56.976048	93.047333	88.525017	0	0	12.486111	2	16	12	0	12	12	2	12	0	18	12	0	11	2	0	0	0	11	1,161.5372	1,199.8279	1,160.8654	1,478.083	1,538.6232	2.079142	2.028919	2.079912	1.640485	1.571627	11	6	0.833333	1.681027	20.043423	13.068971	13.815512	10.496458	7.99295	6.370233	18.189871	11.74882	11.818468	8.73139	6.809112	4.913674	0.727595	0.435142	0.295462	0.178192	0.111625	0.071213	3.515271	210.24057	21.444304	9.039748	9.182596	7.754044	0.601571	0.329732	0.171402	0.105464	59.444443	0	1	2	0	0	25	27	15	17	3	1	0.333333	3	33	-16	0.6	-2.133333	0.066667	404.86169	25.13673	379.72498	54.396797	35.847637	51.729809	7.378686	17.356876	1.91697	0	0	-0.818305	237.05322	43.075066	16.485821	0	0	15.935058	35.487076	97.981888	113.84894	64.960602	17.087252	0	0	0	0	1,352
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC[NH2+]C1)c1cc(ccc1)C(C)(C)C	BACE_1353	null	5	475.61429	1.2815	2	4	9	34	0	3	3	82.550003	81.667999	127.2226	58.741001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	4	6	0	0	7	2	0	1	5	0	2	0	0	2	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	19.552999	19.0467	0	0	26.9312	2.4868	0	1.3734	9.9972	0	3.9073	0	0	11.2953	0	5.8249	0	0	0	0	0	0	0	18.0488	16.504101	0	0	0	0	34.819199	0	0	0	0	0	0	4.8883	3.1744	0	0	3.8473	1.2434	0	1.3734	1.9994	0	1.9536	0	0	5.6477	0	5.8249	0	0	0	0	0	0	0	18.0488	16.504101	0	0	0	0	17.409599	0	0	0	0	0	0	176	430	202	392	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	74.5	14,720	23,596	32.941177	12	14,802	37,020	208.82353	148	2,068	124	46.754173	5.687992	2.339766	800	386	11.352942	1.588235	20.704884	12.156291	10.667983	6.824398	4.92206	2.944893	0.608967	0.337675	0.205154	0.110071	0.063103	0.036357	3,156.1667	156.69473	5.469247	216	1.013024	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	100.11269	0	0	19.25	14	29	0	50	0	0	5	0	30	0	0	0	0	0	4	0	0	0	3,087.363	3,091.0425	3,085.467	3,778.9707	3,980.8408	1.896537	1.894465	1.897291	1.562682	1.488436	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	312.96967	28.453619	12.417217	11.225083	10.391611	0.59246	0.320014	0.167188	0.093857	81.666664	0	0	3	0	0	34	36	18	18	3	3	1	1	33	-15	0.529412	-1.666667	0.166667	657.47388	24.886183	632.58771	81.147484	46.453693	93.470268	21.32432	7.938765	11.360349	0	0	35.550434	360.22858	20.200361	24.717337	35.550434	0	0	56.657166	27.648426	238.94206	158.49857	35.299866	2.44378	8.188327	0	49.327576	1,353
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)CCO)c1cc(ccc1)C(C)(C)C	BACE_1354	null	5	517.67078	3.7603	3	4	11	37	0	2	3	86.169998	90.000999	141.0791	63.145	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	4	8	0	0	7	3	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	0	2	1	0	0	0	0	2	0	0	0	0	0	0	19.7162	25.112301	0	0	27.3057	5.2593	0	1.3958	10.1658	0	3.9562	0	0	5.8444	0	5.8946	0	0	0	0	0	0	0	33.955002	16.723101	0	0	0	0	35.208801	0	0	0	0	0	0	4.929	3.139	0	0	3.9008	1.7531	0	1.3958	2.0332	0	1.9781	0	0	5.8444	0	5.8946	0	0	0	0	0	0	0	16.977501	16.723101	0	0	0	0	17.604401	0	0	0	0	0	0	190	463	218	412	58	24.443602	1.761905	1.936027	0.202263	4,460	6.696697	33.358662	24	2.888094	0.207577	45,366.191	159.02646	202.20796	81	18,325	29,618	41.272461	13	18,325	46,868	241.08109	165	2,815	174	53.568893	5.762315	2.351899	916	445	12.027027	1.65084	22.566311	13.380767	11.738613	7.819418	5.6077	3.57569	0.6099	0.343097	0.209618	0.116708	0.066758	0.039293	3,899.6667	178.31525	5.300503	216	1.02929	11.5	4.666667	2.875	2.084445	2.048611	1.198367	0.887153	0.751575	0.4625	0.446077	0.294872	0.083333	0.049569	0.035939	0.034722	0.019329	0.014786	0.013186	0.008726	0.008922	0.554461	21,342	87.295799	159.02646	108.91091	0	0	21	4	32	0	28	0	0	28	0	60	0	0	0	0	0	4	0	0	0	3,949.3096	3,953.2493	3,947.248	4,718.3203	4,939.2773	1.910965	1.909196	1.911618	1.611772	1.544084	15	8	0.875	1.69857	27.216969	17.413671	16.945667	12.151542	9.99575	6.773477	27.216969	17.413671	16.945667	12.151542	9.99575	6.773477	0.735594	0.446504	0.302601	0.181366	0.118997	0.074434	4.414556	351.17508	31.410538	13.981156	12.295202	11.869071	0.588567	0.31873	0.165232	0.094251	90	0	0	3	0	0	37	39	18	18	3	3	1	1	33	-15	0.486486	-1.666667	0.166667	716.49884	23.105251	693.39355	85.222168	63.09219	76.994812	21.32432	7.938765	11.360349	0	0	35.550434	415.01581	35.057926	24.717337	35.550434	0	0	56.657166	39.589512	322.48145	130.1223	23.302103	7.98017	16.376654	0	24.663788	1,354
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1cc(OC)ccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_1359	null	5	769.85107	4.2818	8	3	19	54	0	5	4	161.11	141.586	198.31081	91.060997	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	5	4	0	0	15	4	0	2	9	0	0	0	0	0	0	2	0	0	0	0	0	1	0	1	4	4	0	0	0	2	0	0	0	1	0	0	19.1614	7.9609	0	0	49.4646	3.6735	0	1.6332	12.8477	0	0	0	0	0	0	11.1329	0	0	0	0	0	2.8902	0	17.993401	69.756599	35.710201	0	0	0	34.525002	0	0	0	-3.0127	0	0	3.8323	1.9902	0	0	3.2976	0.9184	0	0.8166	1.4275	0	0	0	0	0	0	5.5664	0	0	0	0	0	2.8902	0	17.993401	17.4391	8.9276	0	0	0	17.262501	0	0	0	-3.0127	0	0	272	836.02368	310	674.76923	83	36.29277	1.795014	1.958323	0.165993	13,097	9.152341	45.612537	31	3.474602	0.194006	11,447,263	264.16699	332.74792	120.16666	54,412	94,317.844	85.783264	18	55,817	166,813.47	485.07407	323	8,752	400	101.55767	6.904078	5.563137	1,970	945	17.5	2.388889	30.921532	17.601797	13.365499	8.982657	5.565329	3.116781	0.572621	0.308803	0.169184	0.094554	0.048819	0.026639	11,932.333	560.36853	6.781678	1,296	0.92641	14	6	3.8125	3.2	2.395833	1.408163	1.315972	1.080625	0.893125	0.718702	0.245614	0.075949	0.045934	0.039506	0.028522	0.015822	0.013852	0.011027	0.008756	0.007187	0.484982	83,623	131.00371	264.16699	172.91335	0	0	32.027779	16	197	13	64	0	0	322	72	198	0	0	26	0	0	4	0	0	0	10,741.853	10,900.499	10,740.607	15,184.905	16,054.85	1.735078	1.711809	1.735132	1.2417	1.17573	23	12	0.916667	1.431575	39.665276	26.552794	25.20005	19.175201	14.637147	9.574036	39.415276	25.658457	23.789366	18.374338	14.215552	9.282516	0.729912	0.450148	0.301131	0.193414	0.124698	0.079338	5.742873	577.87854	47.064854	23.244476	20.278494	20.25922	0.583311	0.329552	0.163748	0.087286	141.13889	0	0	4	0	0	54	57	24	24	4	4	1	1	44	-20	0.444444	-1.666667	0.166667	924.7652	0	924.7652	97.352669	145.56862	133.32355	19.503931	10.007607	26.175089	0	0	35.550434	457.28326	56.150898	35.876671	49.108437	33.175568	0	60.059982	58.498222	198.14565	378.51627	31.662231	0	23.571255	0	0	1,359
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)C[NH2+]Cc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_1360	null	5	739.84833	2.8012	6	4	18	52	0	5	4	159.25999	134.91901	191.82851	89.690002	1	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	4	4	0	0	16	4	0	2	8	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	4	2	0	0	0	2	0	0	0	1	0	0	15.6711	9.7319	0	0	54.509201	4.289	0	1.7238	11.5059	0	0	0	0	5.1234	0	11.2459	0	0	0	0	0	2.9185	0	18.171301	69.887199	18.577	0	0	0	34.5868	0	0	0	-2.9887	0	0	3.9178	2.433	0	0	3.4068	1.0723	0	0.8619	1.4382	0	0	0	0	5.1234	0	5.6229	0	0	0	0	0	2.9185	0	18.171301	17.4718	9.2885	0	0	0	17.2934	0	0	0	-2.9887	0	0	262	765.02368	298	626.76923	79	35.194157	1.808696	1.967593	0.168564	11,704	8.826546	44.240517	30	3.392439	0.193923	4,953,182	251.23647	316.53778	114.66666	48,806	82,522.461	79.556213	17	50,215	142,584	450.15384	302	7,704	362	93.43634	6.880545	5.541837	1,827	874	16.807692	2.214497	29.759735	17.317888	13.212942	8.928458	5.601214	3.143955	0.572303	0.314871	0.173855	0.098115	0.051387	0.028324	10,651.333	518.91901	6.371575	1,296	0.944612	13	5.777778	3.5	2.968889	2.277778	1.408163	1.253472	1.055934	0.853125	0.669115	0.236364	0.076023	0.044304	0.038557	0.028121	0.016186	0.013478	0.011115	0.008705	0.00697	0.472853	71,974	125.75616	251.23647	165.70688	0	0	30.277779	45	185	25	86	0	0	160	43	144	0	0	26	0	0	4	0	0	0	9,660.6113	9,813.1885	9,658.9473	13,126.89	13,828.97	1.731995	1.707057	1.732126	1.283317	1.219025	22	11	1	1.435958	38.087925	25.620941	24.397181	18.431185	14.077674	9.03764	37.837925	24.726604	22.986498	17.630322	13.656079	8.746119	0.727652	0.449575	0.302454	0.19374	0.125285	0.078794	5.625297	549.96844	45.088955	22.355522	19.892105	19.384367	0.58331	0.326522	0.162186	0.086301	134.47223	0	0	4	0	0	52	55	24	24	4	4	1	1	44	-20	0.461538	-1.666667	0.166667	899.4129	1.780932	897.63196	85.688156	154.14862	147.98311	9.751966	10.007607	21.1099	0	0	35.550434	435.1731	38.175629	35.876671	49.108437	33.175568	0	85.799973	38.691971	188.09827	336.97049	45.280849	0	23.571255	0	24.663788	1,360
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC1CC1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_1361	null	5	700.79242	4.2992	6	4	16	49	0	5	4	162.52	130.252	176.84711	80.558998	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	4	4	0	0	11	5	0	3	7	0	0	0	0	0	0	3	0	0	0	0	0	1	0	1	5	1	0	0	0	2	0	0	0	1	0	0	15.9919	8.5914	0	0	35.4282	6.0646	0	3.3275	9.194	0	0	0	0	0	0	17.0245	0	0	0	0	0	2.9008	0	17.7999	87.0812	9.3022	0	0	0	34.0923	0	0	0	-2.9842	0	0	3.998	2.1479	0	0	3.2207	1.2129	0	1.1092	1.3134	0	0	0	0	0	0	5.6748	0	0	0	0	0	2.9008	0	17.7999	17.416201	9.3022	0	0	0	17.0462	0	0	0	-2.9842	0	0	252	740.02368	289	595.76923	75	32.827034	1.776435	1.954119	0.174536	9,871	8.393707	42.143299	31	3.252167	0.195318	5,277,458.5	231.93633	292.88593	108.66666	41,304	70,679.234	70.916283	18	42,561	123,869	402.89795	272	6,414	290	99.196251	6.751564	5.531801	1,548	739	15.081633	2.212411	28.080091	16.548382	13.201711	8.769436	5.541623	3.195001	0.573063	0.318238	0.178402	0.099653	0.052777	0.029045	9,008.333	464.96088	5.968257	648	0.954714	13.5	6.277778	3.590278	3.057778	2.3475	1.351791	1.112847	1.106592	0.775625	0.69789	0.259615	0.088419	0.04787	0.04077	0.030487	0.017111	0.013248	0.012867	0.008431	0.007754	0.51882	57,695	117.98225	231.93633	155.40495	0	0	28.777779	45	187	25	94	0	0	166	44	160	0	0	28	0	0	4	0	0	0	8,148.2856	8,290.4365	8,146.522	11,104.902	11,687.412	1.728582	1.701076	1.72875	1.278461	1.215658	19	10	0.9	1.432523	36.129742	23.99362	23.675167	17.63994	13.303745	8.780685	35.879742	23.099283	22.264482	16.264162	12.882151	8.40583	0.73224	0.444217	0.300871	0.191343	0.122687	0.077118	5.410776	510.38391	42.128475	21.31761	18.31695	18.328131	0.594534	0.332784	0.16251	0.087192	131.30556	1	0	3	0	0	49	52	21	21	4	4	1	1	38	-17	0.428571	-1.619048	0.190476	835.40332	4.449362	830.95398	84.594269	111.24863	159.27368	4.449362	10.007607	16.044712	0	0	35.550434	414.23465	26.642733	60.594009	49.108437	33.175568	0	53.205711	71.846306	248.67897	218.9021	41.698093	0	31.551424	0	0	1,361
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCCC1	BACE_1362	null	5	499.65549	5.0688	2	3	9	36	0	2	4	65.940002	82.750999	137.5269	61.734001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	1	12	0	0	7	3	0	1	5	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	3.8733	41.1539	0	0	27.5289	5.2644	0	1.4021	10.3769	0	2.0707	0	0	5.8261	0	5.8744	0	0	0	0	0	0	0	18.1833	16.607401	0	0	0	0	35.006199	0	0	0	0	0	0	3.8733	3.4295	0	0	3.9327	1.7548	0	1.4021	2.0754	0	2.0707	0	0	5.8261	0	5.8744	0	0	0	0	0	0	0	18.1833	16.607401	0	0	0	0	17.503099	0	0	0	0	0	0	186	435	215	400	56	25.829895	1.92	2.049298	0.196761	4,202	6.669841	32.786804	24	3.041336	0.214256	1,679.9884	153.18599	195.62987	78	17,963	27,570	38.333332	11	18,699	42,906	233.44444	164	2,500	162	46.436131	5.742089	2.327191	963	452	12.555555	1.888889	21.447525	13.694966	10.973207	8.26506	6.369235	3.575754	0.595765	0.351153	0.203208	0.121545	0.072378	0.040177	3,650	253.76338	5.715138	1,296	1.053459	8.5	3.777778	2.5	1.586667	1.576389	0.93551	0.631944	0.475687	0.3425	0.289154	0.217949	0.069959	0.044643	0.028333	0.027179	0.015856	0.011087	0.008809	0.007446	0.006725	0.43126	20,321	85.282722	153.18599	107.77962	0	0	19.5	4	14	0	28	0	0	5	0	30	0	0	0	0	0	4	0	0	0	3,691.1846	3,694.9192	3,689.1487	4,387.0903	4,590.7969	1.571909	1.57045	1.572471	1.331922	1.276673	16	8	1	1.386185	25.545395	17.342974	15.869497	12.335313	10.587181	6.702888	25.545395	17.342974	15.869497	12.335313	10.587181	6.702888	0.709594	0.444692	0.29388	0.181402	0.120309	0.075313	4.512853	343.06894	28.879349	13.793034	12.088172	11.064828	0.577172	0.324296	0.18065	0.100399	82.75	0	0	4	0	0	36	39	24	24	4	4	1	1	44	-20	0.666667	-1.666667	0.166667	672.47028	1.780932	670.68933	73.593819	71.162086	68.80648	0	7.938765	11.360349	0	0	35.550434	404.05835	18.41943	24.717337	35.550434	0	0	43.537441	51.302235	326.60159	108.20742	23.302103	7.98017	8.188327	0	24.663788	1,362
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1ccccc1	BACE_1363	null	5	417.5119	2.8776	2	3	8	30	0	2	3	65.940002	74.250999	111.3353	51.498001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	1	7	0	0	8	2	0	1	4	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	3.7628	22.100201	0	0	28.691999	2.3595	0	1.3048	6.0504	0	1.8854	0	0	5.503	0	5.6725	0	0	0	0	0	0	0	17.502899	16.1049	0	0	0	0	34.112499	0	0	0	0	0	0	3.7628	3.1572	0	0	3.5865	1.1797	0	1.3048	1.5126	0	1.8854	0	0	5.503	0	5.6725	0	0	0	0	0	0	0	17.502899	16.1049	0	0	0	0	17.0562	0	0	0	0	0	0	152	399	174	354	45	20.860083	1.865285	2.004383	0.218949	2,543	5.845977	28.139818	19	2.682589	0.224494	915.58777	117.22958	153.47714	66	10,718	17,827	26.133333	9	10,902	29,440	169.53334	119	1,516	102	43.080585	5.575053	2.335312	661	315	10.5	1.433333	17.411991	10.679111	8.378837	6.075645	4.601091	2.610322	0.5804	0.333722	0.190428	0.112512	0.066682	0.03896	2,256.5	126.49363	5.054905	216	1.001167	7.5	3.111111	2.25	1.284445	1.104167	0.772245	0.609375	0.3613	0.254375	0.218855	0.234375	0.070707	0.05	0.028543	0.024537	0.017551	0.014863	0.009264	0.007708	0.00706	0.457549	10,808	68.113823	117.22958	89.981667	0	0	17	4	14	0	28	0	0	5	0	30	0	0	0	0	0	4	0	0	0	2,217.4346	2,220.2639	2,215.7083	2,734.5796	2,886.929	1.824567	1.822471	1.825515	1.496439	1.423425	13	7	0.857143	1.605626	21.562267	14.376648	13.182733	9.90922	8.48464	5.243356	21.562267	14.376648	13.182733	9.90922	8.48464	5.243356	0.718742	0.44927	0.299608	0.183504	0.122966	0.078259	4.012434	259.39865	24.523317	11.660351	10.374684	9.531682	0.575622	0.319461	0.178693	0.098441	74.25	0	0	3	0	0	30	32	18	18	3	3	1	1	33	-15	0.6	-1.666667	0.166667	548.07953	1.780932	546.29865	53.039043	79.742088	68.80648	0	5.29251	11.360349	0	0	35.550434	294.28864	18.41943	24.717337	35.550434	0	0	47.34935	32.869297	206.06975	118.96958	23.302103	7.98017	8.188327	0	24.663788	1,363
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NC)C	BACE_1364	null	5	650.78491	2.4992	6	4	8	46	0	5	4	162.52	115.085	175.0717	78.905998	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	5	3	0	0	12	5	0	3	6	0	0	0	0	0	0	3	0	0	0	0	0	1	0	1	5	1	0	0	0	0	0	0	0	1	0	0	21.079901	6.6439	0	0	44.237099	6.3801	0	3.5024	12.3877	0	0	0	0	0	0	17.0354	0	0	0	0	0	2.9445	0	18.185301	87.878304	9.9771	0	0	0	0	0	0	0	-2.9465	0	0	4.216	2.2146	0	0	3.6864	1.276	0	1.1675	2.0646	0	0	0	0	0	0	5.6785	0	0	0	0	0	2.9445	0	18.185301	17.575701	9.9771	0	0	0	0	0	0	0	-2.9465	0	0	238	628.02368	277	530.76923	79	31.035275	1.786408	1.963404	0.179503	7,235	6.990338	38.981396	30	2.99355	0.171993	1,778,793.1	227.65825	263.79608	99.666664	30,058	48,811.309	50.073723	17	30,545	80,272.844	314.56522	237	3,568	211	78.60408	6.871425	5.486798	1,241	595	12.934783	1.766541	26.987299	15.776569	12.661226	8.667699	5.60307	3.44613	0.58668	0.321971	0.180875	0.098497	0.05188	0.028247	5,409.3618	296.84683	3.509473	2,952	0.965912	11.5	6.222222	3.375	3.026667	2.5625	1.527347	1.222222	1.158478	0.884707	0.647693	0.234694	0.088889	0.042722	0.036032	0.026693	0.014974	0.01153	0.012067	0.010053	0.007996	0.477654	35,306	117.35136	227.65825	145.88931	0	0	25.777779	45	184	25	0	0	0	165	44	0	0	0	0	0	0	0	0	0	0	5,957.9897	6,086.4033	5,958.918	7,762.4004	8,041.7983	1.967093	1.931064	1.966779	1.515623	1.459153	17	9	0.888889	1.624761	33.845284	22.671452	22.030731	17.169785	12.918382	9.356664	33.595284	21.777115	20.620047	16.368919	12.496787	9.065143	0.730332	0.444431	0.294572	0.18601	0.115711	0.074304	4.823462	505.60785	39.28849	18.128138	13.629346	15.483199	0.591744	0.341489	0.169986	0.094695	114.63889	0	0	3	1	0	46	49	27	29	4	2	0.5	2	56	-27	0.586957	-2	0.074074	800.64551	0	800.64551	90.165588	119.82863	159.27368	0	12.653861	4.684363	0	0	0	414.03937	26.642733	60.594009	13.558003	33.175568	0	97.831429	49.038853	228.21655	229.69919	30.337746	0	31.551424	0	0	1,364
S(=O)(=O)(N(C)c1cc2cc(c1)CCCC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C	BACE_1366	null	5	689.90222	3.8061	7	3	13	48	0	5	3	151.88	113.584	187.293	80.499001	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	7	9	0	0	7	6	0	2	5	0	0	0	0	0	0	2	0	0	0	0	0	1	0	1	4	3	0	0	0	0	0	0	0	1	0	0	32.216	24.3731	0	0	29.3617	10.4945	0	3.4166	13.2683	0	0	0	0	0	0	12.78	0	0	0	0	0	3.3509	0	19.0133	73.259399	29.66	0	0	0	0	0	0	0	-2.7138	0	0	4.6023	2.7081	0	0	4.1945	1.7491	0	1.7083	2.6537	0	0	0	0	0	0	6.39	0	0	0	0	0	3.3509	0	19.0133	18.314899	9.8867	0	0	0	0	0	0	0	-2.7138	0	0	238	606.02368	270	480.76923	76	31.322958	1.75076	1.920454	0.178677	8,703	7.715426	40.822205	26	3.268436	0.182967	6,572,107.5	232.20343	281.97665	104.16666	35,236	54,334	59.609375	16	35,020	82,942	362.625	259	4,974	278	75.502144	6.834656	5.332175	1,450	713	14.854167	2.068576	29.828787	17.484016	14.232849	9.07181	5.842753	3.815922	0.621433	0.34968	0.206273	0.110632	0.05962	0.03469	6,826.9092	242.06535	4.366623	528	1.049041	12	5.777778	3.3125	2.795556	2.263889	1.586939	1.046875	1.048879	0.86375	0.698194	0.24	0.083736	0.043586	0.034513	0.025154	0.016705	0.010365	0.010703	0.009492	0.008119	0.474253	46,947	117.59765	232.20343	152.37962	0	0	27.527779	22	181	19	0	0	0	253	59	0	0	0	0	0	0	0	0	0	0	7,404.5459	7,539.3574	7,405.8701	9,887.21	10,291.366	2.161487	2.127624	2.161115	1.645485	1.582316	20	10	1	1.844199	35.682148	23.582136	22.61146	16.509266	12.301985	9.09407	35.432148	22.687798	21.200777	15.708403	11.88039	8.798135	0.73817	0.453756	0.307258	0.191566	0.121228	0.079983	5.045942	504.90833	42.908783	21.263264	16.811035	19.007933	0.581399	0.319044	0.156501	0.088117	113.13889	0	0	2	0	1	48	50	22	24	3	1	0.333333	3	47	-23	0.458333	-2.090909	0.045455	940.77264	0	940.77264	136.82686	76.928642	143.6165	0	10.296313	4.684363	0	0	0	568.41998	46.651207	42.655674	6.779002	33.175568	0	75.542885	48.377167	376.50333	266.92599	20.301884	0	23.859961	0	0	1,366
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH3+])C1	BACE_1367	null	5	455.36819	0.7677	3	3	6	29	0	4	2	125.64	110.417	85.754601	37.002998	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	3	0	0	2	4	0	0	4	0	2	1	1	0	0	0	0	0	0	0	0	0	0	1	2	1	0	0	0	7	0	0	0	1	0	0	0	4.0982	0	0	4.5478	-1.6339	0	0	0.5649	0	-10.8822	7.3981	8.2721	0	0	0	0	0	0	0	0	0	0	15.6105	31.706499	5.6418	0	0	0	104.3264	0	0	0	-2.7563	0	0	0	1.3661	0	0	2.2739	-0.4085	0	0	0.1412	0	-5.4411	7.3981	8.2721	0	0	0	0	0	0	0	0	0	0	15.6105	15.8533	5.6418	0	0	0	14.9038	0	0	0	-2.7563	0	0	156	651.02368	180	421.46155	48	17.106665	1.574661	1.803781	0.241778	2,212	5.448276	26.945414	23	2.415604	0.216931	180,340.72	114.89452	145.34569	72.166664	8,878	20,106.385	23.084423	14	8,502	42,280.461	152.55173	110	1,234	79	101.01151	6.009663	7.08691	534	268	9.24138	1.474435	14.894695	8.77219	7.650697	5.075869	3.807255	2.07403	0.51361	0.292406	0.15939	0.093998	0.055178	0.030956	1,896	55.830589	4.391315	36	0.877219	12	4.666667	4.0625	2.32	1.465278	1.202449	0.748264	0.497103	0.34	0.42159	0.4	0.097222	0.084635	0.048333	0.035738	0.02614	0.01825	0.017754	0.013077	0.016215	0.741151	8,863	67.380013	114.89452	94.930801	0	0	21.527779	9	48	11	113	0	0	35	13	237	0	0	67	0	0	90	0	0	0	1,751.0416	1,820.4888	1,744.5608	2,704.5066	2,907.8879	2.6639	2.575701	2.671251	1.802559	1.696239	11	6	0.833333	2.123086	22.611443	13.863228	16.145124	10.422787	9.043484	5.639849	22.361443	13.009674	14.858893	9.578118	7.983561	4.859747	0.771084	0.433656	0.30956	0.177373	0.115704	0.072534	3.583216	253.46324	25.349701	8.912678	8.266776	7.790818	0.629228	0.330138	0.161521	0.079281	109.97222	0	0	2	0	0	29	30	12	12	2	2	1	1	22	-10	0.413793	-1.666667	0.166667	450.39999	7.06141	443.33859	18.354534	44.738785	99.051163	9.751966	110.75709	15.429726	0	0	17.775217	134.54152	33.451874	12.853045	51.570648	108.11083	0	0	23.970573	53.380211	87.132805	30.322302	0	8.188327	0.980913	40.438469	1,367
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]CC2CC2OC(C)(C)C)C1	BACE_1368	null	5	581.56439	1.9023	4	3	11	38	0	6	3	123.84	125.833	122.7186	51.546001	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	1	0	0	3	5	0	0	2	6	0	0	4	0	3	0	1	1	0	0	0	0	0	0	0	0	0	1	2	2	0	0	0	7	0	0	0	1	0	0	14.3071	10.5747	0	0	4.9888	3.3149	0	0	1.1564	0	-9.359	0	8.6221	4.8911	0	0	0	0	0	0	0	0	0	17.3307	34.9165	15.9017	0	0	0	108.8072	0	0	0	-2.6819	0	0	4.769	2.1149	0	0	2.4944	0.5525	0	0	0.2891	0	-3.1197	0	8.6221	4.8911	0	0	0	0	0	0	0	0	0	17.3307	17.4583	7.9509	0	0	0	15.5439	0	0	0	-2.6819	0	0	208	737.02368	240	511.46155	59	23.462772	1.628571	1.854178	0.206448	5,049	7.182077	34.398159	31	3.027459	0.221694	10,374,072	164.49474	211.3438	91.166664	20,630	40,675.078	45.867035	18	20,507	76,166.617	265.73685	189	2,916	197	113.07542	6.374607	7.100361	1,051	514	13.526316	2.393352	21.242102	12.603428	11.790334	7.038556	5.5147	3.603099	0.559003	0.315086	0.184224	0.100551	0.059942	0.036395	4,394.6665	195.79466	6.043285	108	0.945257	15.5	5.888889	4.6875	3.135	1.857778	1.529796	1.073838	0.739733	0.649383	0.537088	0.3875	0.096539	0.079449	0.049762	0.032593	0.024282	0.017897	0.015739	0.013253	0.010742	0.717014	26,814	90.420555	164.49474	120.76272	0	0	26.027779	9	65	11	113	0	0	70	20	339	0	0	67	0	0	90	0	0	0	4,226.6265	4,328.0649	4,218.5073	6,212.3594	6,643.0122	1.938618	1.890174	1.941367	1.366045	1.290601	17	9	0.888889	1.626368	29.09457	18.014006	21.025917	12.90075	11.335386	8.008248	28.84457	17.160452	19.739685	11.647143	10.305356	6.946622	0.759068	0.429011	0.308433	0.173838	0.112015	0.071615	4.425602	366.37823	32.60088	12.943517	13.088527	11.104475	0.627005	0.317003	0.161336	0.08857	125.38889	1	0	2	0	0	38	40	15	15	3	3	1	1	27	-12	0.394737	-1.6	0.2	643.67987	1.780932	641.89893	54.475872	39.863338	96.723503	9.751966	110.75709	15.429726	0	0	17.775217	298.90314	38.175629	12.853045	51.570648	108.11083	0	0	59.337109	183.46251	122.57196	30.322302	0	8.188327	0.980913	28.106575	1,368
O1CC(NC(=O)c2cc(cc(c2)C(=O)NCC\C=C\C1)C)C(O)C[NH2+]Cc1ccccc1	BACE_1369	null	5	438.53931	0.6827	4	4	5	32	0	2	3	104.27	74.167999	123.4712	55.105999	1	1	0	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	1	6	0	2	8	2	0	2	4	0	0	0	0	1	0	2	0	0	0	0	0	0	0	1	2	1	0	0	0	0	0	0	0	0	0	0	4.1864	14.9481	0	8.4183	29.689501	2.3639	0	2.2148	8.9426	0	0	0	0	4.9605	0	11.0978	0	0	0	0	0	0	0	17.1145	33.545101	9.4441	0	0	0	0	0	0	0	0	0	0	4.1864	2.4914	0	4.2092	3.7112	1.182	0	1.1074	2.2357	0	0	0	0	4.9605	0	5.5489	0	0	0	0	0	0	0	17.1145	16.772499	9.4441	0	0	0	0	0	0	0	0	0	0	156	403	175	373	47	22.651842	1.92	2.029664	0.210111	3,124	6.298387	29.959951	17	2.941428	0.228588	293.65967	126.70293	168.21111	69.5	13,237	21,053	29.640625	8	13,641	34,087	195.25	138	1,832	156	38.434101	5.951092	2.129719	806	383	11.96875	1.849609	18.420153	10.99847	8.002554	5.288417	3.565092	2.07531	0.57563	0.323484	0.181876	0.099781	0.056589	0.031444	2,390.8528	125.89723	4.655794	516	0.970453	5.5	2.888889	1.625	1.604444	1.0625	0.693061	0.59375	0.365583	0.210949	0.081932	0.161765	0.065657	0.034574	0.034137	0.020833	0.013589	0.010995	0.008704	0.007032	0.003414	0.357287	14,417	72.123634	126.70293	97.243683	0	0	17.75	20	61	0	0	0	0	37	0	0	0	0	0	0	0	0	0	0	0	2,646.3691	2,649.0237	2,646.8938	3,466.0488	3,669.0125	1.831309	1.829438	1.830944	1.399839	1.322561	15	8	0.875	1.55808	22.760939	15.524878	13.393682	10.585447	8.200762	5.747762	22.760939	15.524878	13.393682	10.585447	8.200762	5.747762	0.711279	0.456614	0.304402	0.199725	0.130171	0.087087	4.250287	275.95969	26.602076	14.411157	11.815301	11.980209	0.563988	0.316698	0.163245	0.090956	74.166664	0	0	2	1	0	32	34	24	25	3	2	0.666667	1.5	48	-23	0.75	-1.916667	0.083333	584.72485	1.780932	582.94397	63.598454	103.03307	114.18768	0	10.007607	0	0	0	0	293.89807	28.423664	42.655674	6.779002	0	0	51.777279	51.448551	101.28697	220.42834	33.690342	0	23.571255	0	24.663788	1,369
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]CCCOC(C)(C)C)C1	BACE_1371	null	5	529.60889	0.6021	4	3	13	35	0	5	2	126.83	99.722	126.481	52.660999	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	0	0	4	7	0	0	2	4	0	0	4	0	2	0	1	1	0	0	0	0	0	0	0	0	0	1	1	3	0	0	0	4	0	0	1	0	0	0	17.896999	16.8088	0	0	6.1938	3.329	0	0	3.9622	0	-2.4495	0	9.2254	5.2277	0	0	0	0	0	0	0	0	0	17.5763	17.59	25.0518	0	0	0	68.254097	0	0	0.1568	0	0	0	4.4743	2.4013	0	0	3.0969	0.8323	0	0	0.9906	0	-1.2247	0	9.2254	5.2277	0	0	0	0	0	0	0	0	0	17.5763	17.59	8.3506	0	0	0	17.063499	0	0	0.1568	0	0	0	176	565.1322	198	415.63635	52	21.671013	1.666667	1.857389	0.214813	4,242	7.129412	32.487934	21	3.236745	0.240224	278,877.19	141.66565	191.35333	81.333336	16,894	30,199.637	44.628571	13	16,360	50,444.363	242.39999	172	2,464	184	77.879219	6.446783	5.990716	974	488	13.942857	2.347755	20.660614	11.681753	9.99724	5.829452	4.103113	2.548901	0.590303	0.324493	0.192255	0.100508	0.058616	0.033538	3,752.6667	91.823677	6.105288	36	0.973479	11	4.222222	3.125	2.408889	1.444444	1.097959	0.822917	0.591585	0.5	0.338639	0.305556	0.081197	0.060096	0.048178	0.027778	0.020716	0.016458	0.013758	0.012195	0.008683	0.585931	22,551	78.973236	141.66565	112.10519	0	0	22.861111	9	69	11	62	0	0	86	29	167	0	0	37	0	0	27	0	0	0	3,579.2217	3,645.8059	3,575.3059	5,213.2861	5,557.8071	2.297843	2.253048	2.299728	1.629973	1.541715	18	9	1	1.939162	26.677216	16.904469	17.161074	11.671758	9.254839	6.9259	26.38854	16.207546	16.372786	10.96664	8.368212	6.171216	0.753958	0.45021	0.314861	0.18908	0.119546	0.0812	4.292268	307.39828	31.482264	13.880253	13.058263	12.485193	0.593776	0.309534	0.151367	0.086304	99.425926	0	0	2	0	0	35	36	12	12	2	2	1	1	22	-10	0.342857	-1.666667	0.166667	672.23169	1.780932	670.45074	88.998032	41.776089	89.830025	9.751966	56.701672	15.429726	0	0	17.775217	351.96896	48.179867	12.853045	34.672932	54.055416	0	0	62.615631	215.95444	181.00812	27.33782	0.980913	8.188327	0	26.385181	1,371
S(=O)(=O)(N(C)c1cc(cc(c1)C[NH2+]CC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1372	null	4.995678	544.68121	0.045	3	4	12	38	0	3	3	139.34	95.668999	143.6288	68.543999	1	1	0	0	1	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	4	0	0	12	1	0	1	6	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	3	0	0	0	0	1	0	0	0	1	0	0	11.7513	10.5807	0	0	43.5187	1.2012	0	1.1034	12.6397	0	1.3868	8.9033	0	5.2132	0	5.5394	0	0	0	0	0	3.1701	0	16.327	50.476299	0	0	0	0	16.563999	0	0	0	-2.7307	0	0	3.9171	2.6452	0	0	3.6266	1.2012	0	1.1034	2.1066	0	1.3868	8.9033	0	5.2132	0	5.5394	0	0	0	0	0	3.1701	0	16.327	16.825399	0	0	0	0	16.563999	0	0	0	-2.7307	0	0	194	500.02368	221	406.76923	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	82.166664	21,417	35,082.77	46.947369	13	21,698	57,883	272	188	3,192	206	55.62603	6.157315	5.256577	1,132	546	14.368421	2.124654	22.322681	13.037458	10.619824	6.974518	4.356265	2.447079	0.587439	0.325936	0.186313	0.104097	0.05585	0.030588	4,573	203.7399	5.9256	216	0.977809	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	121.23868	0	0	21.527779	36	100	22	44	0	0	48	18	50	0	0	12	0	0	0	0	0	0	4,176.0015	4,281.3315	4,175.2817	5,361.0239	5,556.9014	1.941956	1.897026	1.942103	1.524742	1.470678	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	95.222221	0	0	3	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	689.12714	8.842342	680.28479	70.425056	114.57727	139.30888	0	10.296313	10.364537	0	0	17.775217	326.37982	25.480839	17.938335	24.554218	33.175568	0	60.059982	58.498222	147.02205	214.68881	35.421173	-5.251353	15.87979	0	61.65947	1,372
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])Cc1ccccc1)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1373	null	4.995678	514.63202	2.2252	3	2	11	36	0	3	3	111.73	89.751999	137.466	64.971001	1	1	0	0	1	1	0	1	1	0	0	1	0	0	0	1	0	0	0	0	0	1	0	0	1	1	0	0	0	1	0	0	0	1	0	0	3	3	0	0	12	2	0	1	6	0	0	1	0	0	0	1	0	0	0	0	0	1	0	0	3	1	0	0	0	1	0	0	0	1	0	0	11.5262	7.316	0	0	42.257	3.1072	0	1.0071	11.882	0	0	8.4079	0	0	0	5.4149	0	0	0	0	0	3.0474	0	0	49.4077	9.5969	0	0	0	16.392	0	0	0	-2.7555	0	0	3.8421	2.4387	0	0	3.5214	1.5536	0	1.0071	1.9803	0	0	8.4079	0	0	0	5.4149	0	0	0	0	0	3.0474	0	0	16.4692	9.5969	0	0	0	16.392	0	0	0	-2.7555	0	0	182	491.02368	206	394.76923	53	24.15592	1.792531	1.956188	0.203464	4,585	7.277778	33.385063	22	3.260785	0.23586	46,445.363	146.97659	198.6143	77.666664	19,104	31,322.846	46.388889	12	19,444	51,897.078	254.72223	177	2,798	196	51.698223	6.062409	5.232256	1,072	515	14.305555	2.172839	21.076609	12.292616	9.673288	6.249253	3.905026	2.119469	0.585461	0.32349	0.182515	0.100794	0.053494	0.028641	4,036	189.5394	5.835658	216	0.97047	9.5	4.222222	2.375	1.946667	1.652778	0.893061	0.633681	0.587302	0.39125	0.355066	0.25	0.079665	0.044811	0.039728	0.033056	0.017511	0.013483	0.012767	0.008151	0.00789	0.499171	24,372	81.740204	146.97659	115.82673	0	0	20.277779	22	68	16	32	0	0	36	14	46	0	0	12	0	0	0	0	0	0	3,623.2485	3,721.7383	3,622.6936	4,988.3921	5,196.0098	1.918743	1.870757	1.918835	1.401332	1.345005	19	10	0.9	1.520125	26.544317	17.918234	17.644711	12.934962	9.462067	6.101222	26.294317	17.023895	16.234028	12.134099	9.040472	5.805287	0.730398	0.447997	0.306302	0.195711	0.123842	0.07845	4.567438	321.91953	30.975285	14.720144	13.889463	12.665574	0.588591	0.320934	0.153227	0.085108	89.305557	0	0	3	0	0	36	38	18	18	3	3	1	1	33	-15	0.5	-1.666667	0.166667	636.67328	7.06141	629.61188	63.163666	103.19013	116.46101	0	10.296313	10.364537	0	0	17.775217	315.42239	17.065647	17.938335	24.554218	33.175568	0	60.059982	61.144478	144.37579	217.12088	16.551205	0	7.691464	0	36.995682	1,373
O1C[C@@]2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cncnc1	BACE_1375	null	4.982966	360.366	2.3956	6	0	2	27	1	1	5	91.849998	59.585999	98.337799	47.028	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	9	0	0	1	7	0	1	0	1	0	0	0	0	0	0	1	2	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	3.5445	1.5623	0	0	28.0469	0	0	1.0665	12.5707	0	0.0616	0	8.8446	0	0	0	0	0	0	6.221	10.7374	0	0	0	0	22.822201	0	0	0	0	0	0	0	0	0	0	3.5445	1.5623	0	0	3.1163	0	0	1.0665	1.7958	0	0.0616	0	8.8446	0	0	0	0	0	0	6.221	5.3687	0	0	0	0	7.6074	0	0	0	0	0	0	0	0	0	0	154	422	190	452	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	59	7,532	12,895	21.670782	10	8,084	23,274	123.03704	84	1,054	97	24.883959	2.637327	2.034536	552	247	9.148149	1.286694	14.546995	8.439076	6.401234	4.901252	3.459629	2.230316	0.538778	0.272228	0.139157	0.073153	0.0372	0.018742	1,100.9059	132.10414	2.423599	6,120	0.816685	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	83.665504	0	0	14	36	76	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	1,256.9524	1,257.7596	1,257.1808	1,624.9761	1,707.015	1.850518	1.849412	1.850196	1.454819	1.390577	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	59.583332	0	1	4	0	0	27	31	24	28	5	1	0.2	5	55	-27	0.888889	-2.25	0.041667	376.62219	0	376.62219	32.383957	45.658558	71.24173	50.847416	18.911983	28.459358	0	0	0	129.11919	29.003626	12.853045	28.590353	0	0	8.579997	44.856316	41.786266	162.9173	38.276245	0	9.75903	0	0	1,375
Clc1ccc(nc1)C(=O)Nc1cc2c(CCC23N=C(OC3)N)cc1	BACE_1376	null	4.967382	342.7796	2.6165	4	1	2	24	0	1	4	89.599998	56.529999	88.687698	41.16	0	1	0	0	1	0	0	1	1	0	1	0	1	0	0	1	0	0	0	1	1	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	3	0	0	6	0	0	2	5	0	1	0	1	0	0	1	0	0	0	1	1	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	6.7405	0	0	18.251699	0	0	1.7047	8.7734	0	0.6316	0	8.7157	0	0	4.5039	0	0	0	6.2516	5.177	0	0	0	14.5736	7.412	0	0	0	0	0	0	0	0	6.8338	0	0	2.2468	0	0	3.042	0	0	0.8524	1.7547	0	0.6316	0	8.7157	0	0	4.5039	0	0	0	6.2516	5.177	0	0	0	14.5736	7.412	0	0	0	0	0	0	0	0	6.8338	0	134	341.60495	161	360.11111	38	18.087494	1.986207	2.124732	0.235131	1,387	5.025363	23.294035	22	2.709148	0.247586	60.555759	87.598244	113.55196	52.333332	6,216	10,102.444	17.965279	9	6,585	17,027.889	115.58334	84	758	90	26.843948	5.301458	1.954305	536	242	10.083333	1.423611	12.75166	7.601653	5.958008	4.420075	2.842571	2.00582	0.531319	0.281543	0.14895	0.081853	0.043732	0.023879	1,040.8414	106.48332	4.032521	870	0.844628	6.5	3.555556	2.020833	1.298333	0.746944	0.426122	0.420139	0.237111	0.09314	0.131315	0.240741	0.088889	0.05318	0.040573	0.026677	0.017045	0.018267	0.011291	0.005174	0.010943	0.501836	5,363	55.117416	87.598244	75.524658	0	0	12.416667	35	40	0	0	33	0	8	0	0	18	0	0	0	0	0	0	0	0	1,065.5641	1,076.8826	1,065.4456	1,395.9401	1,476.1909	1.735118	1.722155	1.735154	1.342689	1.271032	13	7	0.857143	1.341985	17.233841	11.843956	11.435856	9.650655	7.282242	5.979376	16.733841	11.555281	11.027607	9.36198	7.115575	5.183094	0.697243	0.427973	0.27569	0.17337	0.10947	0.070042	3.623803	203.84267	17.849091	7.226844	7.316124	5.374691	0.597751	0.34955	0.186897	0.111506	56.527779	0	2	2	0	0	24	27	19	22	4	1	0.25	4	43	-21	0.791667	-2.210526	0.052632	351.32571	0	351.32571	34.82531	37.363598	75.941307	20.673861	14.999329	6.601333	4.699446	0	0	156.22154	9.751966	30.791382	25.669889	0	0	35.487076	48.226185	59.436028	95.242065	29.270641	0	9.75903	7.691464	0	1,376
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1377	null	4.966576	557.6568	0.9461	4	4	11	39	0	3	3	151.83	103.336	145.55811	68.242996	1	1	0	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	3	0	0	12	1	0	2	6	0	1	1	0	0	0	2	0	0	0	0	0	1	0	1	4	0	0	0	0	1	0	0	0	1	0	0	11.2051	6.3739	0	0	40.575001	1.0434	0	1.7269	10.1732	0	0.9126	8.4676	0	0	0	10.8913	0	0	0	0	0	2.8587	0	15.8704	66.998802	0	0	0	0	16.4303	0	0	0	-2.9214	0	0	3.735	2.1246	0	0	3.3812	1.0434	0	0.8635	1.6955	0	0.9126	8.4676	0	0	0	5.4456	0	0	0	0	0	2.8587	0	15.8704	16.749701	0	0	0	0	16.4303	0	0	0	-2.9214	0	0	200	555.02368	229	450.76923	61	25.542213	1.746269	1.925005	0.197866	5,404	7.292848	35.237755	25	3.254801	0.216724	336,993.91	168.62164	218.50745	85.166664	22,340	37,962.691	48.490467	14	22,579	64,868	277.1282	190	3,398	216	67.850517	6.187995	5.40463	1,155	558	14.307693	2.126233	22.446472	12.925086	10.486006	6.843475	4.113177	2.311301	0.575551	0.315246	0.177729	0.097764	0.05078	0.026567	4,786	207.89665	5.784111	216	0.945738	11.5	5.555556	2.75	2.466667	2.118056	1.239184	0.864583	0.764424	0.5825	0.445975	0.280488	0.094162	0.045082	0.043275	0.034162	0.01967	0.014907	0.013899	0.010043	0.008109	0.555687	28,492	91.558571	168.62164	124.23425	0	0	22.527779	36	118	22	44	0	0	74	24	62	0	0	12	0	0	0	0	0	0	4,352.5566	4,460.9502	4,351.8359	5,600.3403	5,808.0718	2.013485	1.967552	2.013626	1.578298	1.521713	19	10	0.9	1.627737	29.044317	19.202837	19.151285	14.471795	10.070894	6.905849	28.794317	18.3085	17.740601	13.670931	9.6493	6.614328	0.738316	0.446549	0.300688	0.195299	0.119127	0.076027	4.629918	369.94003	33.937439	15.251791	13.522669	13.271967	0.596245	0.333459	0.151938	0.087043	102.88889	0	0	3	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	676.74713	7.06141	669.68573	69.246796	114.57727	150.31076	0	10.007607	10.364537	0	0	17.775217	304.46494	23.699907	35.876671	31.33322	33.175568	0	60.059982	58.498222	168.64822	177.32042	27.56798	0	23.571255	0	36.995682	1,377
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C(C)C)C(C(=O)NOCc2ccccc2)=C1C)C	BACE_1378	null	4.958607	625.79858	2.5653	5	4	14	44	3	4	4	150.03	103.418	167.88609	73.718002	1	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	5	4	0	0	10	5	0	6	2	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	4	1	0	0	0	0	0	0	0	1	0	0	22.192499	10.8471	0	0	37.858501	8.5664	0	11.2999	5.2821	0	0	0	0	5.3775	0	11.4438	0	0	0	0	0	3.2377	0	18.2169	74.406403	8.6559	0	0	0	0	0	0	0	-2.9989	0	0	4.4385	2.7118	0	0	3.7859	1.7133	0	1.8833	2.6411	0	0	0	0	5.3775	0	5.7219	0	0	0	0	0	3.2377	0	18.2169	18.601601	8.6559	0	0	0	0	0	0	0	-2.9989	0	0	228	559.02368	267	484.76923	72	29.936663	1.802048	1.974625	0.182767	6,822	7.211417	38.268852	29	3.137728	0.187846	374,339.44	208.22102	251.34634	94.666664	28,759	43,973.77	57.371902	16	29,710	69,027.234	310.09091	205	4,624	266	68.376442	7.240325	5.729942	1,266	599	13.613636	2.414256	26.415915	15.797586	12.768837	8.720091	6.578026	3.889043	0.600362	0.336119	0.19058	0.102589	0.058213	0.031618	6,108	349.92953	5.210223	648	1.008357	9.5	4.944445	4.347222	3.683889	2.770833	1.435193	1.204826	1.078121	0.87	0.605136	0.202128	0.077257	0.060378	0.044925	0.032986	0.017086	0.014874	0.012835	0.010235	0.00766	0.472704	34,989	108.84078	208.22102	139.74321	0	0	24.277779	36	134	20	0	0	0	98	26	0	0	0	0	0	0	0	0	0	0	5,725.04	5,849.104	5,726.1836	8,039.7407	8,518.9707	1.825036	1.785073	1.824675	1.308729	1.237185	18	9	1	1.535851	32.267933	21.773273	21.058826	15.728842	13.896255	9.151083	32.017933	20.878937	19.709146	14.391035	12.996469	8.575427	0.72768	0.444233	0.294166	0.1755	0.115013	0.07029	4.922238	462.86554	37.320831	18.886335	14.260999	16.019403	0.588582	0.338774	0.187893	0.104402	104.47222	1	0	3	0	0	44	47	21	21	4	4	1	1	38	-17	0.477273	-1.619048	0.190476	800.33655	6.230293	794.10626	86.546082	112.63195	149.76215	9.759049	5.29251	0	0	0	0	436.34482	18.41943	54.438953	0	32.91787	8.935896	106.41142	28.091208	278.14175	194.34596	20.363148	10.035862	23.571255	0	24.663788	1,378
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OC2CCCC2)ccc1)C	BACE_1379	null	4.958607	474.61121	2.1092	2	1	5	33	0	4	5	71.459999	74.667999	124.7058	56.979	1	1	0	0	1	1	0	0	1	0	1	0	0	0	0	1	0	0	1	0	0	1	0	0	1	1	0	0	0	1	0	0	0	1	0	0	1	9	0	0	8	2	0	0	4	0	1	0	0	0	0	1	0	0	1	0	0	1	0	0	2	1	0	0	0	1	0	0	0	1	0	0	5.251	27.48	0	0	29.213301	4.4238	0	0	8.3019	0	1.1506	0	0	0	0	5.1994	0	0	4	0	0	3.4291	0	0	33.615601	9.5702	0	0	0	17.490801	0	0	0	-2.9567	0	0	5.251	3.0533	0	0	3.6517	2.2119	0	0	2.0755	0	1.1506	0	0	0	0	5.1994	0	0	4	0	0	3.4291	0	0	16.8078	9.5702	0	0	0	17.490801	0	0	0	-2.9567	0	0	184	421.02368	220	350.23077	54	24.731283	1.98	2.1158	0.201084	3,373	6.388258	30.678616	29	3.082908	0.22928	422.86169	138.55286	174.8643	70.666664	14,991	22,374.846	35.4674	12	16,149	35,599.383	204.42424	150	1,796	147	43.041264	5.988448	5.488024	917	415	12.575758	1.977961	19.394493	12.531532	10.493778	8.107877	5.710633	4.257649	0.587712	0.33869	0.190796	0.111067	0.060112	0.037348	2,540.5334	252.46695	4.854446	5,400	1.01607	9	4	3.763889	2.178889	1.365	0.962494	0.453125	0.413462	0.195941	0.22876	0.243243	0.072727	0.069702	0.039616	0.024818	0.01925	0.012946	0.013337	0.005938	0.007625	0.501578	16,342	80.380882	138.55286	107.42012	0	0	17.277779	11	44	7	18	0	0	24	12	25	0	0	5	0	0	0	0	0	0	2,740	2,807.4956	2,739.469	3,879.137	4,079.0715	1.452739	1.418035	1.452852	1.037613	0.987657	16	8	1	1.190395	23.303831	16.666018	16.635981	13.508989	11.399693	8.90052	23.053831	15.844904	15.361188	12.432416	10.269928	7.084345	0.698601	0.428241	0.279294	0.170307	0.108105	0.068119	4.346363	321.16739	25.105898	10.433482	10.142954	7.937635	0.596016	0.34326	0.193702	0.110906	74.222221	0	2	3	0	0	33	37	27	28	5	4	0.8	1.25	52	-24	0.818182	-1.777778	0.148148	564.92584	-3.499548	568.42535	59.279362	65.761696	56.163185	9.751966	2.646255	15.429726	0	0	17.775217	338.11841	6.252418	0	17.775217	39.507309	-0.619862	34.638718	62.104435	208.96722	159.70303	21.89237	0	2.37307	0	12.331894	1,379
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCC)N	BACE_1380	null	4.958607	359.46411	5.2581	2	1	5	27	0	2	4	60.91	56.834999	110.3681	51.030998	1	1	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	2	3	0	0	9	2	0	1	6	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	8.443	8.6982	0	0	34.955502	3.3981	0	0.9315	14.5118	0	0	0	9.1606	0	0	0	0	0	0	0	6.2847	0	2.7831	0	14.8959	0	0	0	0	0	0	0	0	0	0	0	4.2215	2.8994	0	0	3.8839	1.6991	0	0.9315	2.4186	0	0	0	9.1606	0	0	0	0	0	0	0	6.2847	0	2.7831	0	14.8959	0	0	0	0	0	0	0	0	0	0	0	146	320	175	352	43	19.997036	1.951807	2.097258	0.223623	2,126	6.05698	26.290466	22	3.115456	0.269076	288.12149	99.439003	136.05066	56.5	9,294	13,952	27.572016	10	9,743	21,484	157.48148	117	1,093	117	19.977177	4.954559	1.758834	721	332	12.296296	2.0631	15.852199	9.592365	7.457535	5.46483	3.788025	2.410335	0.587119	0.319746	0.173431	0.095874	0.052611	0.029757	1,586	145.14276	4.761337	648	0.959237	5.5	3.444444	2.013889	1.498889	0.868056	0.519229	0.408022	0.273376	0.141566	0.148048	0.183333	0.086111	0.046835	0.041636	0.027127	0.018544	0.015693	0.011886	0.007451	0.008709	0.438615	9,983	60.569695	99.439003	80.273575	0	0	13.25	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,676.131	1,676.7004	1,676.2222	1,815.1527	1,852.3954	1.550114	1.54965	1.550041	1.448041	1.42346	16	8	1	1.22427	18.965891	13.062881	11.864826	10.180769	8.07262	5.489928	18.965891	13.062881	11.864826	9.741937	8.07262	5.399206	0.70244	0.435429	0.275926	0.180406	0.11212	0.068344	3.983473	228.91386	20.280001	10.15625	8.099513	7.628472	0.58545	0.351396	0.187061	0.104586	56.833332	1	0	3	0	0	27	30	21	21	4	4	1	1	38	-17	0.777778	-1.619048	0.190476	450.25555	0	450.25555	32.302429	96.977127	47.451828	0	8.904249	0	4.988153	0	0	259.63174	0	30.490465	9.441768	0	0	83.395065	16.126812	172.60988	101.84756	20.071724	9.368159	0	6.904104	0	1,380
O1CC(N=C1N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1	BACE_1382	null	4.943095	346.38251	2.6654	5	0	4	26	0	1	4	82.620003	56.751999	98.154999	47.165001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	11	0	0	1	5	0	1	0	1	0	0	0	0	0	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	3.6003	1.73	0	0	36.8465	0	0	1.187	10.4565	0	0.3073	0	8.9636	0	0	0	0	0	0	6.4268	10.8763	0	0	0	0	15.1881	0	0	0	0	0	0	0	0	0	0	3.6003	1.73	0	0	3.3497	0	0	1.187	2.0913	0	0.3073	0	8.9636	0	0	0	0	0	0	6.4268	5.4382	0	0	0	0	7.594	0	0	0	0	0	0	0	0	0	0	140	372	168	390	43	19.761471	2.039216	2.138397	0.224952	1,608	4.947692	24.614595	21	2.691254	0.220682	33.030289	99.925117	124.67525	56	7,090	11,979	21.568047	8	7,426	20,846	123.69231	83	1,058	104	19.326246	2.051607	1.942458	551	253	9.730769	1.423077	14.293447	8.197495	6.03545	4.531613	3.035295	1.788499	0.549748	0.282672	0.147206	0.079502	0.042157	0.021292	1,216.5	115.38417	3.299566	1,080	0.848017	5.5	3.555556	1.659722	1.113333	1.094167	0.6522	0.386338	0.196295	0.118125	0.074074	0.189655	0.086721	0.038598	0.026508	0.026687	0.018117	0.012073	0.00755	0.006949	0.00823	0.412857	5,948	61.012653	99.925117	79.950027	0	0	13.5	36	56	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	1,235.5476	1,236.1633	1,235.6903	1,461.9553	1,515.2404	1.896647	1.895802	1.896458	1.646052	1.59724	13	7	0.857143	1.469079	17.984917	12.709476	11.228731	9.912563	7.963781	5.667001	17.984917	12.709476	11.228731	9.912563	7.963781	5.340538	0.691728	0.438258	0.273871	0.173905	0.110608	0.067602	3.724636	230.66624	19.322235	8.56633	7.164954	6.366179	0.577198	0.350726	0.195262	0.112524	56.75	0	1	3	0	0	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	395.67642	0	395.67642	32.383957	62.81855	71.24173	41.347721	18.911983	18.328981	0	0	0	150.64349	19.503931	12.853045	28.590353	0	0	42.899986	32.988831	36.493755	174.31123	38.276245	0	9.75903	0	0	1,382
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cccnc1)N	BACE_1383	null	4.928118	334.41489	2.0542	3	0	3	25	0	3	4	71.580002	54.250999	96.5718	44.057999	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	2	0	0	8	2	0	2	3	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	8.485601	4.9786	0	0	28.799999	3.8798	0	3.0958	7.5735	0	1.0399	0	9.6052	0	0	0	0	0	0	7.1854	5.8128	3.0935	0	0	15.978	0	0	0	0	0	0	0	0	0	0	0	4.2428	2.4893	0	0	3.6	1.9399	0	1.5479	2.5245	0	1.0399	0	9.6052	0	0	0	0	0	0	7.1854	5.8128	3.0935	0	0	15.978	0	0	0	0	0	0	0	0	0	0	0	140	316	170	340	42	18.492958	1.935484	2.095345	0.23254	1,549	5.163333	24.102064	23	2.72489	0.243413	295.12878	92.485222	120.04008	53	6,867	10,775	19.7568	10	7,213	17,535	123.92	90	848	85	21.408951	5.19279	1.650148	552	253	10.12	1.4944	14.514956	8.600509	7.272559	5.463152	3.756871	2.558255	0.580598	0.307161	0.173156	0.097556	0.052179	0.031198	1,186	116.74515	4.121209	648	0.921483	6	3.611111	2.611111	1.493889	0.788333	0.573197	0.411494	0.222222	0.19125	0.14019	0.214286	0.092593	0.062169	0.042683	0.024635	0.02123	0.01646	0.010101	0.010066	0.009346	0.494222	6,107	57.344574	92.485222	74.230827	0	0	12.5	37	21	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,298.0952	1,298.6926	1,298.1902	1,442.5098	1,481.3341	1.605397	1.60475	1.605295	1.467297	1.434739	13	7	0.857143	1.355259	17.604084	11.976982	11.466868	9.733196	7.810204	5.205002	17.604084	11.976982	11.466868	9.294365	7.810204	5.12562	0.704163	0.427749	0.273021	0.175365	0.108475	0.06407	3.692478	215.28117	18.367348	8.34714	6.585034	6.132593	0.599571	0.360257	0.192679	0.108575	54.25	1	0	3	0	0	25	28	21	21	4	4	1	1	38	-17	0.84	-1.619048	0.190476	408.17331	0	408.17331	41.438408	46.22863	76.956314	21.84379	16.265728	0	0	0	0	205.44044	0	49.939968	0	0.447259	0	42.899986	24.838627	171.77148	80.845901	20.071724	9.378205	7.98017	0	0	1,383
O(C)c1nc(cnc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1384	null	4.89963	349.38651	2.5122	5	1	4	26	0	2	4	95.919998	59.334999	98.215797	45.492001	1	1	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	2	1	0	0	7	2	0	1	6	0	0	0	1	0	0	0	0	0	0	0	3	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	7.019	2.5106	0	0	23.078699	3.1435	0	0.8528	10.9201	0	0	0	9.0219	0	0	0	0	0	0	0	17.502399	0	2.7051	0	14.6664	7.0704	0	0	0	0	0	0	0	0	0	0	3.5095	2.5106	0	0	3.297	1.5718	0	0.8528	1.82	0	0	0	9.0219	0	0	0	0	0	0	0	5.8341	0	2.7051	0	14.6664	7.0704	0	0	0	0	0	0	0	0	0	0	142	380	171	396	42	19.303888	1.95	2.101092	0.227603	1,892	5.821538	25.395458	22	2.936044	0.268399	251.83923	94.801155	128.98424	56.5	8,327	14,094	25.23077	10	8,760	24,751	145.53847	108	976	100	24.939764	4.90974	1.786947	660	303	11.653846	1.93787	14.58596	8.363672	6.453833	4.783184	3.156779	2.051223	0.560999	0.288402	0.153663	0.085414	0.045097	0.025965	1,398	132.59932	4.578142	648	0.865207	5.5	3.444444	2.013889	1.498889	0.840278	0.479229	0.408022	0.261031	0.125941	0.148048	0.189655	0.088319	0.04795	0.044085	0.028009	0.018432	0.017001	0.01243	0.006997	0.009253	0.452878	8,555	58.357235	94.801155	79.29718	0	0	13.75	74	75	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	0	1,441.1726	1,442.1902	1,441.3669	1,743.4661	1,819.231	1.607166	1.606174	1.606983	1.370097	1.321363	15	8	0.875	1.235273	18.258783	12.562881	11.484399	10.061196	7.772974	5.332717	18.258783	12.562881	11.484399	9.622364	7.772974	5.241995	0.702261	0.433203	0.273438	0.181554	0.111042	0.068078	3.883399	218.99693	19.322235	9.467456	7.510204	7.035862	0.5913	0.359478	0.185446	0.104191	59.333332	1	0	3	0	0	26	29	21	21	4	4	1	1	38	-17	0.807692	-1.619048	0.190476	401.93771	0	401.93771	26.076656	62.657139	87.859673	31.595757	4.301667	0	9.286378	0	7.407086	172.75336	9.751966	39.932232	18.883535	0	0	34.319988	5.403579	110.55775	139.33759	20.071724	16.775246	0	6.904104	0	1,384
S(Oc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)(=O)(=O)Cc1ccccc1	BACE_1385	null	4.886056	608.76813	3.3771	4	4	14	43	0	4	4	146.78999	102.751	163.5872	76.021004	1	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	1	0	0	1	8	0	0	14	4	0	2	4	0	0	0	0	1	0	2	0	0	0	0	0	0	0	1	4	1	0	0	0	0	0	0	0	1	0	0	4.8442	22.882	0	0	48.952202	6.1746	0	2.9784	7.6668	0	0	0	0	5.0391	0	12.3002	0	0	0	0	0	0	0	17.9487	68.3666	7.5807	0	0	0	0	0	0	0	-3.3098	0	0	4.8442	2.8603	0	0	3.4966	1.5436	0	1.4892	1.9167	0	0	0	0	5.0391	0	6.1501	0	0	0	0	0	0	0	17.9487	17.0916	7.5807	0	0	0	0	0	0	0	-3.3098	0	0	216	537.02368	243	443.07693	61	30.394243	1.904059	2.02758	0.181386	7,566	8.378737	38.648502	25	3.462577	0.227353	3,557.1719	187.77005	251.18062	92.166664	32,131	49,152	62.644672	12	33,578	77,911.234	351.90698	240	4,812	266	63.332409	6.333861	5.719217	1,518	716	16.651163	2.526771	24.822071	15.487721	11.814321	8.096129	5.627736	2.957788	0.577257	0.33669	0.190554	0.110906	0.063233	0.034393	6,868.6665	402.35791	7.256731	1,296	1.010069	9.5	4	2.8125	2.315556	1.541667	1.077551	0.574653	0.673721	0.438125	0.355372	0.206522	0.064516	0.046107	0.038593	0.023359	0.016327	0.009121	0.011045	0.007067	0.006127	0.422655	45,931	99.832542	187.77005	137.38885	0	0	23.527779	14	131	29	0	0	0	113	31	0	0	0	0	0	0	0	0	0	0	6,095.4585	6,396.1035	6,096.479	8,550.4521	8,744.9248	1.577752	1.505936	1.577485	1.128373	1.101415	22	11	1	1.276339	30.908279	21.535027	20.117184	15.195354	12.399001	7.8641	30.658279	20.681473	18.830952	14.354093	11.3811	7.057241	0.712983	0.449597	0.303725	0.196631	0.127878	0.082061	5.227995	412.42859	36.338017	18.738079	18.430994	15.834991	0.575305	0.316511	0.163089	0.09039	102.30556	0	0	4	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	763.24585	1.780932	761.4649	63.727509	137.38921	138.26758	8.454958	7.650058	5.065188	0	0	0	402.69135	18.41943	42.655674	15.23396	33.795429	0	107.72806	54.401276	189.84407	205.4574	46.236084	0.319971	16.510536	7.98017	24.663788	1,385
n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C	BACE_1386	null	4.886056	264.32501	1.3024	3	0	2	20	0	1	3	63.630001	42.584999	79.2239	36.988998	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	8	0	0	2	3	0	1	0	1	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.0307	0	0	0	27.166599	0	0	3.6013	6.646	0	0.3748	0	9.0787	0	0	0	0	0	0	12.8132	5.6385	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.0153	0	0	0	3.3958	0	0	1.8007	2.2153	0	0.3748	0	9.0787	0	0	0	0	0	0	6.4066	5.6385	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	108	254	128	286	31	14.503975	1.92	2.065141	0.262577	797	4.194737	19.580526	17	2.465957	0.245147	61.212746	67.494049	87.20565	42	3,510	5,608	12.57	7	3,575	8,862	79.699997	57	454	54	12.581696	1.849579	1.868665	337	157	7.85	1.18	11.537793	6.514885	5.037583	3.498573	2.280248	1.271198	0.57689	0.296131	0.157424	0.083299	0.045605	0.0227	601.33331	49.781601	3.053649	180	0.888393	5	3.111111	1.826389	0.801111	0.764167	0.335601	0.250035	0.148416	0.053441	0.024691	0.227273	0.097222	0.058916	0.030812	0.03184	0.01678	0.015627	0.013492	0.008907	0.012346	0.500869	2,568	44.032394	67.494049	59.04929	0	0	10	30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	609.2381	609.6333	609.29688	697.89423	722.40002	2.12753	2.12622	2.127335	1.872397	1.81316	10	5	1	1.625884	14.164926	9.583136	9.038546	7.564844	5.851076	3.918404	14.164926	9.583136	9.038546	7.564844	5.851076	3.662661	0.708246	0.435597	0.282455	0.180115	0.117022	0.071817	3.183364	154.21977	14.917356	6.011719	5.73153	4.483947	0.592321	0.35061	0.185343	0.104917	42.583332	0	1	2	0	0	20	22	17	17	3	3	1	1	31	-14	0.85	-1.647059	0.176471	322.37146	0	322.37146	33.179455	56.493267	58.089195	18.319408	25.972546	0	0	0	0	130.3176	0	32.001633	9.706819	0	0	34.319988	39.442734	92.191025	91.110535	27.123116	-3.524382	0	0	0	1,386
Clc1cc(cc(F)c1)-c1cc(ccc1)C12N=C(OC1COCC2)N	BACE_1387	null	4.882729	346.7832	3.5257	3	0	2	24	0	2	4	56.84	57.195999	89.014198	41.521999	0	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	0	0	1	0	0	3	0	0	7	1	0	1	5	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	2	0	0	0	1	0	0	0	0	1	0	0	6.4285	0	0	22.074301	0.9959	0	1.2273	7.5272	0	0.5903	0	8.9616	0	0	0	0	0	0	6.4999	0	0	0	0	0	15.996	0	0	0	16.0623	0	0	0	0	7.2073	0	0	2.1428	0	0	3.1535	0.9959	0	1.2273	1.5054	0	0.5903	0	8.9616	0	0	0	0	0	0	6.4999	0	0	0	0	0	7.998	0	0	0	16.0623	0	0	0	0	7.2073	0	134	351.60495	162	349.11111	41	18.087494	1.986207	2.124732	0.235131	1,264	4.57971	22.788546	22	2.439798	0.221193	60.506199	90.314682	111.36668	52.833332	5,644	9,431.2227	16.277779	9	5,922	16,250	105.33334	75	728	64	30.122267	5.674336	2.031042	428	195	8.125	1.21875	12.837111	7.734925	6.044632	4.560473	3.32304	1.888377	0.53488	0.286479	0.151116	0.082918	0.044906	0.022481	930.45978	95.190727	3.292121	1,044	0.859436	6.5	3.111111	2.291667	1.391667	0.889167	0.428571	0.343785	0.234064	0.179383	0.037037	0.240741	0.077778	0.055894	0.035684	0.026152	0.015306	0.014324	0.011146	0.011211	0.006173	0.488236	4,359	56.571789	90.314682	75.919426	0	0	12.666667	2	13	0	18	18	0	3	0	19	19	0	0	0	0	0	4	0	0	992.47479	1,003.3293	991.43884	1,177.5291	1,220.7704	1.873575	1.859005	1.874938	1.629062	1.582614	10	5	1	1.478816	17.233841	11.853992	11.430254	9.31842	8.470909	5.923447	16.733841	11.565317	11.022006	9.082717	8.11835	5.475255	0.697243	0.428345	0.27555	0.16514	0.109707	0.069307	3.506474	210.81445	17.793121	7.191902	6.263212	5.331933	0.591964	0.351011	0.208839	0.118155	57.194443	0	1	3	0	0	24	27	21	23	4	2	0.5	2	44	-21	0.875	-2	0.095238	356.65076	19.116322	337.53445	31.95787	37.363598	30.07596	28.868288	14.309401	7.597144	0	0	17.775217	188.70329	19.756201	12.853045	27.482035	0	0	52.647068	40.878899	35.118492	136.95958	21.196421	0	9.75903	0	0	1,387
O(CCC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1388	null	4.853872	375.4635	4.7156	3	1	6	28	0	2	4	70.139999	60.334999	111.8603	51.667999	1	1	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	2	3	0	0	9	2	0	1	6	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	8.2525	7.9028	0	0	33.484901	3.3307	0	0.9144	13.3014	0	0	0	9.1469	0	0	0	0	0	0	0	6.2641	0	2.7687	0	14.8833	8.5123	0	0	0	0	0	0	0	0	0	0	4.1263	2.6343	0	0	3.7205	1.6653	0	0.9144	2.2169	0	0	0	9.1469	0	0	0	0	0	0	0	6.2641	0	2.7687	0	14.8833	8.5123	0	0	0	0	0	0	0	0	0	0	150	356	179	380	44	20.690184	1.953488	2.093705	0.219846	2,387	6.314815	27.202427	22	3.110577	0.270806	326.0322	103.97062	143.28253	59.5	10,375	16,140	30.285715	10	10,846	25,841	170.5	127	1,218	134	22.75765	4.963609	1.769748	788	364	13	2.142857	16.260447	9.731611	7.383451	5.306061	3.57831	2.329309	0.58073	0.313923	0.167806	0.091484	0.049018	0.028064	1,801	159.22159	4.977182	648	0.941769	5.5	3.444444	2.013889	1.498889	0.868056	0.539637	0.435799	0.273376	0.151566	0.160394	0.177419	0.084011	0.04577	0.040511	0.025531	0.017988	0.015564	0.010935	0.007217	0.008911	0.424947	11,672	62.703968	103.97062	84.181824	0	0	14.25	6	47	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	0	1,857.0892	1,857.9412	1,857.3085	2,207.8757	2,288.021	1.550021	1.549411	1.549868	1.342273	1.302849	17	9	0.888889	1.210082	19.672998	13.562881	12.21838	10.449772	8.157171	5.70181	19.672998	13.562881	12.21838	10.01094	8.157171	5.611088	0.702607	0.437512	0.27769	0.182017	0.111742	0.069273	4.090385	238.49603	21.240376	10.857822	8.729339	8.236579	0.582398	0.346301	0.181887	0.104815	60.333332	1	0	3	0	0	28	31	21	21	4	4	1	1	38	-17	0.75	-1.619048	0.190476	465.0994	0	465.0994	34.97538	96.977127	47.451828	9.751966	6.257994	5.065188	4.988153	0	0	259.63174	9.751966	30.490465	9.441768	0	0	61.785709	30.925591	150.69499	135.6649	20.071724	9.368159	0	6.904104	0	1,388
s1cccc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1389	null	4.850781	323.41211	3.5854	2	1	3	23	0	2	4	89.150002	50.000999	92.840202	43.959999	1	1	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	1	1	0	0	8	2	0	1	5	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	3.6165	2.5525	0	0	27.9039	3.2541	0	0.8706	10.4643	0	0	0	8.9885	0	0	0	0	0	0	0	6.1244	0	2.7129	0	14.5712	0	0	0	0	0	0	2.5887	0	0	0	0	3.6165	2.5525	0	0	3.488	1.6271	0	0.8706	2.0929	0	0	0	8.9885	0	0	0	0	0	0	0	6.1244	0	2.7129	0	14.5712	0	0	0	0	0	0	2.5887	0	0	0	0	128	286.44446	155	306.66666	35	17.512129	2	2.141265	0.238963	1,321	5.221344	22.785181	21	2.757075	0.271996	106.10844	80.122101	108.66463	48.5	5,953	9,030.667	19.950851	9	6,342	14,275	114.86957	85	687	71	18.040752	4.856197	1.758154	519	235	10.217391	1.705104	12.768884	7.605506	5.984458	4.471532	2.850451	2.017725	0.555169	0.292519	0.157486	0.087677	0.047508	0.026903	975.33331	103.86424	4.11149	540	0.877558	4.5	3.222222	1.666667	1.246667	0.646111	0.404898	0.339427	0.205089	0.086559	0.097749	0.173077	0.092063	0.047619	0.042989	0.026921	0.020245	0.016971	0.011394	0.006658	0.008146	0.437938	5,396	50.964947	80.122101	73.223709	0	0	11.194445	6	10	31	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	1,002.2976	1,024.9131	1,002.357	1,138.9436	1,157.2155	1.632744	1.601606	1.632659	1.462056	1.443061	13	7	0.857143	1.254419	16.327881	11.585155	10.91128	9.741491	6.859702	5.686932	15.974327	11.13103	10.327977	8.621473	6.492906	4.505917	0.694536	0.428117	0.271789	0.179614	0.108215	0.066263	3.657363	186.85989	16.941082	8.252827	7.502976	6.078775	0.595963	0.360854	0.187786	0.104195	50	1	1	2	0	0	23	26	20	20	4	4	1	1	36	-16	0.869565	-1.6	0.2	346.17807	0	346.17807	13.383018	79.817131	58.213985	7.378686	4.301667	0	5.743169	0	0	177.34041	0	30.490465	9.441768	0	15.935058	42.899986	23.31859	96.662804	91.085403	20.071724	9.368159	0	6.904104	0	1,389
O(C)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1390	null	4.844664	347.41031	3.8431	3	1	4	26	0	2	4	70.139999	57.334999	102.5881	47.998001	1	1	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	2	1	0	0	9	2	0	1	6	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	7.2872	2.5721	0	0	32.4151	3.2746	0	0.8895	12.7633	0	0	0	9.0789	0	0	0	0	0	0	0	6.2025	0	2.74	0	14.7564	7.6027	0	0	0	0	0	0	0	0	0	0	3.6436	2.5721	0	0	3.6017	1.6373	0	0.8895	2.1272	0	0	0	9.0789	0	0	0	0	0	0	0	6.2025	0	2.74	0	14.7564	7.6027	0	0	0	0	0	0	0	0	0	0	142	348	171	368	42	19.303888	1.95	2.101092	0.227603	1,892	5.821538	25.395458	22	2.936044	0.268399	251.83923	94.801155	128.98424	55.5	8,327	13,442	25.23077	10	8,760	22,527	145.53847	108	976	100	21.19302	4.922602	1.771738	660	303	11.653846	1.93787	14.846233	8.644077	6.739113	5.068911	3.395584	2.178074	0.571009	0.298072	0.160455	0.090516	0.048508	0.027571	1,398	132.59932	4.578142	648	0.894215	5.5	3.444444	2.013889	1.498889	0.840278	0.479229	0.408022	0.261031	0.125941	0.148048	0.189655	0.088319	0.04795	0.044085	0.028009	0.018432	0.017001	0.01243	0.006997	0.009253	0.452878	8,555	58.357235	94.801155	78.388931	0	0	13.25	6	47	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	0	1,461.1726	1,461.827	1,461.3129	1,681.9877	1,735.231	1.587017	1.586411	1.586893	1.416844	1.381396	15	8	0.875	1.235273	18.258783	12.562881	11.484399	10.061196	7.772974	5.332717	18.258783	12.562881	11.484399	9.622364	7.772974	5.241995	0.702261	0.433203	0.273438	0.181554	0.111042	0.068078	3.883399	218.99693	19.322235	9.467456	7.510204	7.035862	0.5913	0.359478	0.185446	0.104191	57.333332	1	0	3	0	0	26	29	21	21	4	4	1	1	38	-17	0.807692	-1.619048	0.190476	412.37091	0	412.37091	26.076656	96.977127	47.451828	9.751966	6.257994	5.065188	4.988153	0	0	215.80199	9.751966	30.490465	9.441768	0	0	51.479984	26.476229	108.60143	139.78508	20.071724	9.368159	0	6.904104	0	1,390
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C)C	BACE_1391	null	4.826814	597.74542	1.8573	5	4	13	42	3	4	4	150.03	100.085	158.7365	70.047997	1	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	4	4	0	0	10	4	0	6	2	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	4	1	0	0	0	0	0	0	0	1	0	0	16.353399	10.6407	0	0	37.263599	6.3439	0	10.2135	5.16	0	0	0	0	5.3101	0	11.0004	0	0	0	0	0	3.0773	0	17.895901	71.9217	8.3909	0	0	0	0	0	0	0	-3.0218	0	0	4.0884	2.6602	0	0	3.7264	1.586	0	1.7022	2.58	0	0	0	0	5.3101	0	5.5002	0	0	0	0	0	3.0773	0	17.895901	17.9804	8.3909	0	0	0	0	0	0	0	-3.0218	0	0	218	549.02368	255	472.76923	68	28.838051	1.819495	1.986989	0.186216	6,238	7.245064	37.113701	28	3.151529	0.198695	110,692.5	192.03503	238.1272	90.666664	26,435	40,993.922	55.195011	15	27,436	65,539.844	297.04761	199	4,118	250	65.976044	6.93588	5.686102	1,224	577	13.738095	2.404762	24.838564	14.886903	11.768837	8.297442	6.198745	3.199817	0.591394	0.33082	0.183888	0.102438	0.059036	0.029905	5,568.6665	333.71042	5.437491	648	0.99246	9	4.944445	4.347222	2.803889	2.590278	1.108662	1.111076	0.954664	0.79	0.52923	0.2	0.081056	0.06393	0.03789	0.037004	0.014214	0.016103	0.012561	0.010533	0.00767	0.473291	32,386	101.97903	192.03503	134.27911	0	0	23.277779	36	134	20	0	0	0	98	26	0	0	0	0	0	0	0	0	0	0	5,210.085	5,327.8467	5,211.1333	7,351.5615	7,790.644	1.748274	1.708483	1.747927	1.249514	1.181235	18	9	1	1.465431	30.690582	20.862591	20.096577	15.284398	13.541675	7.889868	30.440582	19.968252	18.746897	13.946591	12.641889	7.290731	0.724776	0.443739	0.29292	0.178802	0.120399	0.06878	4.880769	427.12161	35.355934	17.997322	13.807848	15.15029	0.588946	0.340657	0.184553	0.094189	101.13889	1	0	3	0	0	42	45	21	21	4	4	1	1	38	-17	0.5	-1.619048	0.190476	747.60809	6.230293	741.37775	77.647362	112.63195	149.76215	9.759049	5.29251	0	0	0	0	392.51505	18.41943	54.438953	0	32.91787	8.935896	96.105698	29.498207	234.312	194.34596	20.363148	10.035862	23.571255	0	24.663788	1,391
S(C)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1392	null	4.826814	363.47589	4.4013	2	1	4	26	0	2	4	86.209999	55.667999	109.0314	50.361	1	1	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	2	1	0	0	9	2	0	1	6	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	7.7113	2.5887	0	0	33.1287	3.3118	0	0.8993	13.4006	0	0	0	9.0874	0	0	0	0	0	0	0	6.2141	0	2.7485	0	14.7649	0	0	0	0	0	2.9605	0	0	0	0	0	3.8557	2.5887	0	0	3.681	1.6559	0	0.8993	2.2334	0	0	0	9.0874	0	0	0	0	0	0	0	6.2141	0	2.7485	0	14.7649	0	0	0	0	0	2.9605	0	0	0	0	0	142	312.44446	171	341.33334	42	19.303888	1.95	2.101092	0.227603	1,892	5.821538	25.395458	22	2.936044	0.268399	251.83923	94.801155	128.98424	54.5	8,327	12,434	25.23077	10	8,760	19,065.666	145.53847	108	976	100	19.107519	4.931105	1.761876	660	303	11.653846	1.93787	14.846233	8.644077	6.739113	5.068911	3.395584	2.178074	0.571009	0.298072	0.160455	0.090516	0.048508	0.027571	1,398	132.59932	4.578142	648	0.894215	5.5	3.444444	2.013889	1.498889	0.840278	0.479229	0.408022	0.261031	0.125941	0.148048	0.189655	0.088319	0.04795	0.044085	0.028009	0.018432	0.017001	0.01243	0.006997	0.009253	0.452878	8,555	58.357235	94.801155	82.850349	0	0	12.694445	6	10	37	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	1,433.7976	1,474.7582	1,433.8557	1,606.4943	1,619.3348	1.609506	1.576233	1.609447	1.465323	1.453974	15	8	0.875	1.235273	18.612337	13.12056	11.977199	10.535267	8.137576	5.663298	18.258783	12.562881	11.484399	9.622364	7.772974	5.241995	0.702261	0.433203	0.273438	0.181554	0.111042	0.068078	3.883399	218.99693	19.800776	9.810206	7.809481	7.471142	0.5913	0.359478	0.185446	0.104191	55.666668	1	0	3	0	0	26	29	21	21	4	4	1	1	38	-17	0.807692	-1.619048	0.190476	411.92862	0	411.92862	22.223864	96.977127	47.451828	0	6.257994	1.16258	4.988153	0	0	232.86707	0	30.490465	9.441768	0	17.065081	51.479984	35.317074	129.94269	101.84756	20.071724	9.368159	0	6.904104	0	1,392
O(C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](C)C(C(=O)NOCc2ccccc2)=C1C)C	BACE_1393	null	4.818156	591.71771	2.5141	6	4	15	43	3	3	4	133.81	98.834999	161.3466	70.602997	1	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	4	5	0	0	10	4	0	7	2	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	3	2	0	0	0	0	0	0	0	0	0	0	17.1581	12.5464	0	0	37.759899	6.7193	0	12.9314	5.2857	0	0	0	0	5.3666	0	11.3091	0	0	0	0	0	3.9095	0	18.030001	54.286201	16.309601	0	0	0	0	0	0	0	0	0	0	4.2895	2.5093	0	0	3.776	1.6798	0	1.8473	2.6428	0	0	0	0	5.3666	0	5.6546	0	0	0	0	0	3.9095	0	18.030001	18.0954	8.1548	0	0	0	0	0	0	0	0	0	0	218	569	254	542	68	29.936663	1.856115	2.006118	0.182767	6,695	7.414175	37.850536	26	3.229046	0.197774	37,410.188	196.57843	245.81604	94	28,289	44,767	59.557598	14	29,311	72,706	311.39536	207	4,489	258	56.356129	7.030549	2.17955	1,255	593	13.790698	2.307193	25.338564	14.772495	11.233456	8.237899	5.767925	3.233758	0.589269	0.321141	0.178309	0.101702	0.056548	0.029668	5,994.3335	351.14056	5.33054	648	0.963424	8	4.722222	3.597222	2.883889	2.076389	1.413152	1.107603	0.855899	0.65	0.479643	0.173913	0.078704	0.0529	0.040618	0.028059	0.018117	0.0142	0.010834	0.008667	0.006852	0.426013	35,242	103.3666	196.57843	130.41139	0	0	24	36	142	0	0	0	0	106	0	0	0	0	0	0	0	0	0	0	0	5,737.8931	5,744.4063	5,739.2231	8,018.9048	8,633.9033	1.698114	1.696183	1.69773	1.23012	1.145443	18	9	1	1.461873	30.932146	20.68878	18.268064	15.11075	12.217168	7.965316	30.932146	20.68878	18.268064	14.535835	12.217168	7.881983	0.719352	0.449756	0.289969	0.186357	0.119776	0.072981	5.004179	435.53955	35.846882	19.611666	14.532872	16.349234	0.576993	0.341602	0.180351	0.098549	100.33334	1	0	3	0	0	43	46	21	21	4	4	1	1	38	-17	0.488372	-1.619048	0.190476	782.90259	6.230293	776.6723	88.554047	112.40179	142.26605	19.958273	5.29251	0	0	0	0	414.42993	28.171394	66.045547	6.779002	0	8.935896	96.105698	34.479866	209.15164	246.46866	20.13299	10.035862	23.571255	8.360995	24.663788	1,393
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1ccc([N+](=O)[O-])cc1	BACE_1395	null	4.803271	554.67767	4.4144	4	4	15	40	4	4	2	150.67	102.5	153.40649	66.146004	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	5	4	0	0	9	6	0	3	3	0	0	0	0	0	0	3	0	0	0	0	0	0	0	1	4	0	0	0	1	0	0	0	0	0	0	0	24.898399	10.6967	0	0	30.432301	9.8259	0	4.1805	5.2486	0	0	0	0	0	0	18.0403	0	0	0	0	0	0	0	18.3144	68.017502	0	0	0	18.0784	0	0	0	0	0	0	0	4.9797	2.6742	0	0	3.3814	1.6376	0	1.3935	1.7495	0	0	0	0	0	0	6.0134	0	0	0	0	0	0	0	18.3144	17.0044	0	0	0	18.0784	0	0	0	0	0	0	0	192	530	214	481	57	25.372314	1.714286	1.885717	0.198527	5,872	7.528205	36.006729	19	3.193543	0.21689	1,020,968.8	170.3399	226.37189	88	23,500	39,631	51.66	13	23,017	64,118	293.60001	198	3,824	228	64.125587	6.545752	2.553248	1,166	580	14.5	2.025	23.924351	13.722759	11.107481	6.489404	4.251048	2.592071	0.598109	0.334701	0.201954	0.103006	0.059042	0.033663	5,498.1665	117.92319	6.045299	36	1.004104	10	4.888889	2.4375	2.453333	1.618056	1.080816	0.895833	0.670446	0.508125	0.499643	0.243902	0.088889	0.042763	0.043041	0.025683	0.016888	0.013573	0.010158	0.007939	0.008615	0.492838	31,556	90.615036	170.3399	118.67467	0	0	23.5	48	172	0	0	0	0	136	0	0	0	0	0	0	0	0	0	0	0	5,166.3037	5,171.4961	5,167.1504	6,499.9106	6,865.5718	2.329395	2.327014	2.329013	1.858655	1.761981	19	10	0.9	2.059291	29.819262	18.86599	17.373047	12.571903	9.190777	6.394526	29.819262	18.86599	17.373047	12.571903	9.190777	6.394526	0.745482	0.460146	0.315874	0.199554	0.12765	0.083046	4.707291	364.5914	36.192741	18.616859	16.444445	16.844879	0.57881	0.311494	0.148563	0.08635	102.5	0	0	2	0	0	40	41	12	12	2	2	1	1	22	-10	0.3	-1.666667	0.166667	772.50336	0	772.50336	91.168747	93.858475	115.76273	0	5.003803	4.684363	0	0	0	462.02527	16.638498	67.373009	6.779002	0	47.400043	94.428604	47.215294	303.58282	122.45403	34.79195	0	31.840132	0	0	1,395
Fc1cc(cnc1)-c1cc(ccc1)C1(N=C(N)[C@@H]2N1CCCC2)C	BACE_1396	null	4.79588	324.3952	2.5699	2	0	2	24	1	2	4	54.509998	52.917999	92.456001	42.046001	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	1	4	0	0	7	1	0	1	4	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	4.6129	12.2929	0	0	23.076099	1.8	0	2.2635	7.1177	0	0.8753	0	10.114	0	0	0	0	0	0	7.2647	5.4026	4.5981	0	0	0	0	0	0	0	16.1318	0	0	0	0	0	0	4.6129	3.0732	0	0	3.2966	1.8	0	2.2635	1.7794	0	0.8753	0	10.114	0	0	0	0	0	0	7.2647	5.4026	4.5981	0	0	0	0	0	0	0	16.1318	0	0	0	0	0	0	134	318	163	335	42	18.087494	1.986207	2.124732	0.235131	1,274	4.615942	22.86701	22	2.518971	0.223906	49.295029	90.232613	111.53178	51.5	5,708	9,055	16.861111	9	6,016	14,704	106.16666	75	748	72	22.289877	5.493097	1.996907	458	208	8.666667	1.277778	13.744184	8.412293	6.735102	5.197936	3.82831	2.264015	0.572674	0.311566	0.168378	0.09282	0.052443	0.027277	934.47125	95.601128	3.321276	1,044	0.934699	5.5	3.777778	2.736111	1.272222	0.868333	0.457234	0.383716	0.14892	0.135008	0.045302	0.203704	0.094444	0.065146	0.03348	0.026313	0.01633	0.015988	0.007446	0.009643	0.005663	0.472494	4,456	56.566235	90.232613	72.008743	0	0	12.25	30	0	0	29	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,015.6667	1,016.9309	1,014.9946	1,237.7268	1,304.4083	1.84141	1.839372	1.842199	1.528984	1.457043	11	6	0.833333	1.467486	16.733841	11.576335	10.897498	9.450188	8.01707	5.508272	16.733841	11.576335	10.897498	9.450188	8.01707	5.308288	0.697243	0.428753	0.272437	0.168753	0.109823	0.068055	3.518395	210.45976	17.35976	6.922992	5.731123	5.007562	0.593585	0.359914	0.204	0.115884	52.916668	0	1	3	0	0	24	27	21	22	4	3	0.75	1.333333	41	-19	0.875	-1.809524	0.142857	387.76431	0	387.76431	41.996033	42.899986	58.377903	19.469175	16.265728	5.680174	0	0	17.775217	185.30008	0	24.090662	27.482035	0	0	30.189354	40.967026	139.22537	104.22842	21.581434	0	0	0	0	1,396
O(C(=O)C=1[C@@H](C)C(=CN(CC(OC(C)C)=O)C=1C)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)Cc1ccccc1	BACE_1398	null	4.793174	590.72968	3.5281	6	3	16	43	3	3	4	121.78	98.000999	161.1254	71.086998	1	1	0	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	4	5	0	1	10	5	0	6	2	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	3	2	0	0	0	0	0	0	0	0	0	0	17.8486	12.5038	0	3.9451	37.8106	8.0391	0	10.1735	5.26	0	0	0	0	5.3599	0	6.3104	0	0	0	0	0	3.8234	0	17.970301	54.530399	17.312201	0	0	0	0	0	0	0	0	0	0	4.4621	2.5008	0	3.9451	3.7811	1.6078	0	1.6956	2.63	0	0	0	0	5.3599	0	6.3104	0	0	0	0	0	3.8234	0	17.970301	18.1768	8.6561	0	0	0	0	0	0	0	0	0	0	218	555	251	531	65	29.936663	1.856115	2.006118	0.182767	6,701	7.420819	37.817703	26	3.116746	0.196802	38,762.121	195.44057	245.89633	93.5	28,262	43,832	58.535423	14	29,227	69,642	311.67441	207	4,501	235	57.77441	6.909089	2.227423	1,205	571	13.27907	2.053002	25.493263	15.077917	11.679321	7.908381	5.477425	3.156513	0.592867	0.327781	0.185386	0.101389	0.055892	0.030351	5,997	351.29678	5.014372	648	0.983342	9	4.5	3.284722	2.612778	1.909722	1.394376	1.032951	0.999764	0.551883	0.397812	0.195652	0.075	0.050534	0.038423	0.026524	0.018109	0.012752	0.012497	0.007075	0.00612	0.436567	34,932	102.63707	195.44057	129.17404	0	0	23.75	16	107	0	0	0	0	101	0	0	0	0	0	0	0	0	0	0	0	5,745.1787	5,751.0664	5,746.5122	7,856.2729	8,356.5908	1.69568	1.693909	1.695292	1.24899	1.175345	17	9	0.888889	1.458986	30.932146	20.617102	18.695127	14.579332	11.980571	7.798857	30.932146	20.617102	18.695127	14.004417	11.980571	7.715523	0.719352	0.448198	0.296748	0.186726	0.122251	0.074908	5.027426	432.63672	35.846882	19.611666	15.905326	16.349234	0.578931	0.327498	0.174574	0.093777	99.5	1	0	3	0	0	43	46	21	21	4	4	1	1	38	-17	0.488372	-1.619048	0.190476	788.81171	6.230293	782.58142	89.411591	107.42013	120.82773	29.710239	5.29251	0	0	0	0	436.14954	37.923359	61.041267	0	0	0	96.105698	51.004368	229.33034	238.95169	17.478146	0	15.87979	16.433283	24.663788	1,398