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	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	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	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	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	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	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	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	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	Kier Hall electronegativity (KHE) float64 5.5 58.8	Sum of topological distances between N..N (STD(N N)) int64 0 1.06k	Sum of topological distances between N..O (STD(N O)) int64 0 3.39k	Sum of topological distances between N..S (STD(N S)) int64 0 80	Sum of topological distances between N..F (STD(N F)) int64 0 317	Sum of topological distances between N..Cl (STD(N Cl)) int64 0 96	Sum of topological distances between N..Br (STD(N Br)) int64 0 62	Sum of topological distances between O..O (STD(O O)) int64 0 2.32k	Sum of topological distances between O..S (STD(O S)) int64 0 136	Sum of topological distances between O..F (STD(O F)) int64 0 493	Sum of topological distances between O..Cl (STD(O Cl)) int64 0 128	Sum of topological distances between O..Br (STD(O Br)) int64 0 39	Sum of topological distances between S..S (STD(S S)) int64 0 14	Sum of topological distances between S..F (STD(S F)) int64 0 97	Sum of topological distances between S..Cl (STD(S Cl)) int64 0 32	Sum of topological distances between S..Br (STD(S Br)) int64 0 7	Sum of topological distances between F..F (STD(F F)) int64 0 465	Sum of topological distances between F..Cl (STD(F Cl)) int64 0 64	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	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
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](CC)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C	BACE_1399	null	4.790485	609.79919	2.8451	4	4	13	43	4	5	4	140.8	99.917999	166.1366	73.081001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	5	4	0	10	5	0	6	2	0	0	0	0	1	0	2	0	0	0	0	1	0	1	4	0	0	0	0	0	0	0	0	1	0	0	21.8955	11.8034	0	38.8461	8.238401	0	11.9708	5.5799	0	0	0	0	5.385	0	12.4473	0	0	0	0	3.3068	0	18.186001	74.919098	0	0	0	0	0	0	0	0	-2.9499	0	0	4.3791	2.9509	0	3.8846	1.6477	0	1.9951	2.79	0	0	0	0	5.385	0	6.2237	0	0	0	0	3.3068	0	18.186001	18.729799	0	0	0	0	0	0	0	0	-2.9499	0	0	224	523.02368	264	460.76923	72	29.243515	1.797909	1.974039	0.184921	6,319	6.997785	37.433651	29	3.089139	0.185933	307,427.25	202.80647	243.41991	91.666664	26,651	39,915.922	52.133045	16	27,507	61,390.77	293.90698	196	4,210	229	65.577972	7.170652	5.685391	1,185	561	13.046512	2.098432	26.007666	15.733255	12.408357	8.937235	6.693098	3.819865	0.604829	0.342027	0.188005	0.105144	0.05976	0.0321	5,627.3335	329.64215	5.087261	648	1.026082	9.5	5.388889	4.597222	3.283889	2.826389	1.314376	1.338506	1.057713	0.75125	0.516986	0.206522	0.085538	0.06385	0.040542	0.03533	0.015463	0.016731	0.012299	0.009275	0.007493	0.48555	31,349	106.70497	202.80647	135.92537	23.277779	36	110	20	0	0	0	64	20	0	0	0	0	0	0	0	0	0	5,374.1338	5,494.5854	5,374.9146	6,877.0947	7,130.4478	1.816488	1.775589	1.816219	1.416954	1.364916	17	9	0.888889	1.547588	31.560825	21.311279	20.485699	15.731888	13.958189	8.751184	31.310825	20.416941	19.136019	14.394081	13.058403	8.168319	0.728159	0.443847	0.28994	0.175538	0.116593	0.069223	4.816273	451.97113	36.338017	18.152552	13.262425	15.340179	0.589009	0.347153	0.192	0.101966	100.97222	1	0	3	43	46	21	21	4	4	1	1	38	-17	0.488372	-1.619048	0.190476	786.02051	6.230293	779.79016	84.013283	112.63195	137.97887	9.759049	5.29251	0	0	0	0	436.34482	18.41943	42.655674	6.779002	32.91787	0	96.105698	44.253292	289.41919	176.83629	30.39901	0	23.571255	0	24.663788	1,399
S(=O)(=O)(N(C)c1cc(cc(-n2nnc(c2)C([NH3+])(Cc2ccccc2)C)c1)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1400	null	4.787812	551.65552	2.5664	4	2	9	39	0	3	4	133.21001	96.835999	147.97839	69.767998	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	1	1	1	0	1	0	0	0	0	1	0	0	0	1	0	0	4	1	0	13	1	0	1	7	0	1	1	0	0	0	1	0	0	0	2	1	1	0	3	0	0	0	0	1	0	0	0	1	0	0	15.9899	2.5671	0	44.7104	1.0872	0	0.877	12.9417	0	1.0176	8.4025	0	0	0	5.3293	0	0	0	12.5103	2.9213	3.0428	0	49.333099	0	0	0	0	16.4023	0	0	0	-2.8584	0	0	3.9975	2.5671	0	3.4393	1.0872	0	0.877	1.8488	0	1.0176	8.4025	0	0	0	5.3293	0	0	0	6.2551	2.9213	3.0428	0	16.444401	0	0	0	0	16.4023	0	0	0	-2.8584	0	0	208	555.02368	242	497.76923	62	26.640825	1.8	1.980003	0.193743	5,311	7.167341	35.130203	29	3.238005	0.213526	107,067.23	171.71271	217.79297	84.166664	22,463	37,131.23	49.086128	15	23,197	62,918.383	272.35898	187	3,329	216	53.731781	6.27169	5.323469	1,175	555	14.230769	2.106509	22.595787	12.988161	10.72375	6.998165	4.225539	2.446324	0.579379	0.309242	0.172964	0.092081	0.047478	0.023522	4,428	285.02756	5.181309	1,080	0.927726	11.5	5.777778	2.652778	2.771667	2.034722	1.189478	0.980974	0.8292	0.515941	0.40333	0.27381	0.09319	0.042787	0.046194	0.033356	0.0183	0.01635	0.014807	0.009213	0.00761	0.548006	27,690	93.98336	171.71271	124.10998	21.527779	70	114	34	68	0	0	16	8	34	0	0	0	12	0	0	0	0	4,056.5276	4,164.874	4,055.7715	5,264.0859	5,472.9043	1.827251	1.78323	1.82739	1.410947	1.354889	19	10	0.9	1.394273	28.621668	19.224693	19.729748	14.888597	10.652863	7.678595	28.371668	18.330355	18.319065	14.087732	10.231268	7.000992	0.727479	0.436437	0.295469	0.185365	0.114958	0.070717	4.667049	385.25241	32.35701	13.821446	13.093004	11.467196	0.603419	0.335428	0.159162	0.090737	96.388885	0	1	3	39	42	23	23	4	4	1	1	42	-19	0.589744	-1.652174	0.173913	650.15698	7.06141	643.09558	59.474869	97.65374	129.90451	10.921895	21.268339	14.662763	4.988153	0	17.775217	293.50751	7.06141	17.938335	25.709774	33.175568	11.530024	73.678261	68.803947	177.24812	174.92644	15.397957	0	7.691464	0	36.995682	1,400
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cc(NC(=O)C)ccc1)N	BACE_1401	null	4.779892	390.47809	2.3252	3	1	4	29	0	3	4	87.790001	66.084999	111.8109	50.417999	1	1	0	1	1	0	1	1	0	1	0	1	0	0	1	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	2	0	8	2	0	3	4	0	1	0	1	0	0	1	0	0	1	0	1	0	0	2	0	0	0	0	0	0	0	0	0	0	0	12.0727	4.9838	0	30.169201	3.8626	0	4.2132	9.8319	0	1.0278	0	9.698	0	0	4.8291	0	0	7.2611	0	3.1129	0	0	30.720501	0	0	0	0	0	0	0	0	0	0	0	4.0242	2.4919	0	3.7712	1.9313	0	1.4044	2.458	0	1.0278	0	9.698	0	0	4.8291	0	0	7.2611	0	3.1129	0	0	15.3602	0	0	0	0	0	0	0	0	0	0	0	160	376	192	394	48	20.690184	1.860963	2.04103	0.219846	2,407	5.928571	27.493725	25	2.957311	0.241574	1,641.1157	112.94093	147.68948	62	10,385	16,736	27.517241	12	10,745	27,680	166	120	1,334	116	28.249212	5.278109	1.752344	725	338	11.655172	1.828775	16.97599	9.865585	8.29285	5.984555	4.203128	2.83829	0.585379	0.3083	0.172768	0.096525	0.05189	0.030519	1,893.3334	161.8875	4.812414	648	0.924899	8	3.833333	3.048611	1.885	0.961944	0.756871	0.50783	0.307138	0.3225	0.196719	0.25	0.085185	0.063513	0.043837	0.024049	0.021625	0.015389	0.010238	0.012404	0.008553	0.526239	10,823	67.286133	112.94093	85.442589	15	40	64	0	0	0	0	14	0	0	0	0	0	0	0	0	0	0	1,999.238	2,000.2867	1,999.4082	2,258.7363	2,327.9131	1.593587	1.592879	1.593474	1.440268	1.404699	15	8	0.875	1.327414	20.758783	13.764676	13.491038	10.711474	8.846097	6.03516	20.758783	13.764676	13.491038	10.272642	8.846097	5.955778	0.71582	0.430146	0.281063	0.174113	0.109211	0.065448	3.987248	260.32742	22.203125	10.08	8.215278	7.7175	0.600205	0.34531	0.18686	0.105468	66.083336	1	0	3	29	32	21	21	4	4	1	1	38	-17	0.724138	-1.619048	0.190476	484.1008	0	484.1008	57.9804	63.388626	81.944603	0	16.265728	4.684363	0	0	0	259.8371	0	58.436535	6.521303	0.447259	0	51.479984	35.37495	195.54874	80.845901	30.107586	9.378205	15.96034	0	0	1,401
S(=O)(=O)(N(C)c1cc(cc(c1)CNC(=O)C([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1404	null	4.742322	557.6568	0.9461	4	4	11	39	0	3	3	151.83	103.336	145.55811	68.242996	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	3	0	12	1	0	2	6	0	1	1	0	0	0	2	0	0	0	0	1	0	1	4	0	0	0	0	1	0	0	0	1	0	0	11.3693	5.464	0	41.009602	1.0916	0	2.1518	11.0491	0	0.2947	8.1085	0	0	0	10.9699	0	0	0	0	2.9713	0	15.6099	67.685997	0	0	0	0	16.4527	0	0	0	-2.8555	0	0	3.7898	1.8213	0	3.4175	1.0916	0	1.0759	1.8415	0	0.2947	8.1085	0	0	0	5.485	0	0	0	0	2.9713	0	15.6099	16.921499	0	0	0	0	16.4527	0	0	0	-2.8555	0	0	200	555.02368	230	450.76923	62	25.542213	1.746269	1.925005	0.197866	5,430	7.327935	35.255951	25	3.247352	0.217772	299,846.47	168.36963	218.72673	85.166664	22,449	38,273	47.368835	14	22,691	65,686.461	278.46155	192	3,372	216	67.318985	6.144507	5.349975	1,159	560	14.358974	2.078896	22.446472	12.925086	10.385909	6.882511	4.138382	2.295687	0.575551	0.315246	0.176032	0.096937	0.051091	0.02733	4,812	209.02606	5.878752	216	0.945738	11.5	5.777778	2.875	2.506667	1.944444	1.079184	0.920139	0.768204	0.546875	0.470768	0.280488	0.097928	0.046371	0.043977	0.032407	0.017692	0.016431	0.013967	0.009269	0.008559	0.55853	28,755	91.495941	168.36963	124.29448	22.527779	36	120	22	44	0	0	78	26	64	0	0	0	12	0	0	0	0	4,374.8423	4,483.3037	4,374.1318	5,637.7578	5,849.6719	1.997894	1.952693	1.998026	1.563062	1.506043	19	10	0.9	1.616584	29.044317	19.212873	19.06304	14.65028	10.176228	6.69877	28.794317	18.318537	17.652355	13.849417	9.754633	6.402834	0.738316	0.446794	0.299192	0.195062	0.120428	0.076224	4.632969	369.37057	33.937439	15.251791	13.093004	13.271967	0.596368	0.338854	0.154336	0.083792	102.88889	0	0	3	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	676.75446	7.06141	669.69305	68.961754	114.29224	150.59947	0	10.296313	10.364537	0	0	17.775217	304.46494	23.699907	35.876671	31.33322	33.175568	0	60.059982	61.144478	172.46701	170.85905	32.819332	-5.536391	15.87979	7.98017	36.995682	1,404
Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1)c1ccccc1	BACE_1405	null	4.721246	414.35861	2.4195	1	1	3	26	0	2	4	36.919998	51.417	107.2099	49.224998	0	1	0	1	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	6	0	9	3	0	1	3	0	0	0	0	1	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	18.089399	0	34.8871	6.1657	0	2.0984	8.2877	0	0	0	0	4.988	0	0	0	0	0	0	4.4711	0	0	18.143801	0	0	0	0	0	0	0	0	0	0	5	0	3.0149	0	3.8763	2.0552	0	2.0984	2.7626	0	0	0	0	4.988	0	0	0	0	0	0	4.4711	0	0	18.143801	0	0	0	0	0	0	0	0	0	0	5	138	266.06723	164	281.03705	41	19.879253	2.052632	2.148106	0.224285	1,770	5.446154	25.151819	20	2.888155	0.248298	29.257477	96.901787	127.23754	53.75	7,884	10,820.777	23.39645	8	8,406	15,647.556	136.15384	98	992	100	17.328726	6.229205	1.313875	620	282	10.846154	1.715976	14.981621	9.636051	7.504822	6.026403	4.184335	2.688455	0.576216	0.332278	0.187621	0.109571	0.062453	0.036828	1,355.7333	128.59036	4.352975	1,080	0.996833	3.5	3.333333	1.618056	1.115556	0.872222	0.519229	0.276892	0.165777	0.147508	0.089587	0.12069	0.083333	0.039465	0.028604	0.024228	0.017904	0.011537	0.007535	0.007764	0.005599	0.341061	7,397	59.4338	96.901787	86.446945	12.125	4	6	0	0	0	11	0	0	0	0	6	0	0	0	0	0	0	1,537.3274	1,555.3313	1,536.949	1,777.9937	1,835.9243	1.492006	1.478952	1.492239	1.285143	1.242369	14	7	1	1.31282	18.93251	13.314534	11.857857	10.621364	8.42671	5.810597	17.93251	12.737184	11.116275	9.904536	7.808726	4.923384	0.689712	0.439213	0.277907	0.180082	0.116548	0.072403	3.849556	221.93524	20.068495	9.5186	8.364856	7.347076	0.576694	0.35111	0.19377	0.10412	51.416668	0	1	3	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	457.4834	1.780932	455.70248	32.153984	77.219978	50.582294	0	5.29251	0.383005	0	0	0	291.85165	1.780932	17.938335	0.704958	0	0	99.270584	21.079193	133.8376	150.22784	0	0	7.98017	0	24.663788	1,405
O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC1c1ccccc1	BACE_1406	null	4.721246	335.46259	1.6711	1	1	3	25	0	2	4	36.919998	49	99.587097	46.598999	0	1	0	1	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	6	0	10	3	0	1	2	0	0	0	0	1	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	18.3715	0	39.658199	6.4132	0	2.1615	6.1985	0	0	0	0	5.0511	0	0	0	0	0	0	4.5179	0	0	18.190701	0	0	0	0	0	0	0	0	0	0	0	0	3.0619	0	3.9658	2.1377	0	2.1615	3.0992	0	0	0	0	5.0511	0	0	0	0	0	0	4.5179	0	0	18.190701	0	0	0	0	0	0	0	0	0	0	0	132	259	156	273	38	19.473787	2.112676	2.179186	0.226608	1,609	5.363333	24.401812	19	2.903465	0.254809	10.816654	91.046219	120.92968	52	7,223	10,143	22.486401	7	7,751	15,106	128.72	93	893	92	15.740502	6.133211	1.297116	595	269	10.76	1.7088	14.681006	9.530402	7.393992	5.949433	4.133442	2.638606	0.58724	0.340372	0.194579	0.114412	0.06561	0.038803	1,221.2	120.2101	4.256629	1,080	1.021115	3	2.888889	1.305556	0.934444	0.736667	0.437596	0.214392	0.153431	0.131883	0.056529	0.107143	0.076023	0.034357	0.025957	0.022323	0.016207	0.009745	0.007672	0.007327	0.003769	0.306754	6,648	56.437572	91.046219	75.611267	12	4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,413.4286	1,414.3286	1,413.5685	1,625.7417	1,683.3341	1.455535	1.454547	1.455382	1.257221	1.21257	14	7	1	1.292201	17.062267	12.3265	10.58877	9.432097	7.443737	4.958625	17.062267	12.3265	10.58877	9.432097	7.443737	4.572542	0.682491	0.440232	0.278652	0.181386	0.118155	0.07258	3.821285	208.50952	18.367348	8.792244	8.044321	6.459608	0.570952	0.34483	0.192191	0.104211	49	0	1	3	25	28	23	23	4	4	1	1	42	-19	0.92	-1.652174	0.173913	445.81195	1.780932	444.03104	32.153984	85.799973	50.582294	0	5.29251	0	0	0	0	271.98318	1.780932	17.938335	0.704958	0	0	85.799973	12.499196	131.76256	162.68204	0	0	7.98017	0	24.663788	1,406
FC(F)(F)c1ccc(cc1)\C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C	BACE_1407	null	4.709076	603.71539	5.8234	4	4	16	43	4	4	2	107.53	115.75	162.299	69.348999	1	1	1	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	5	4	2	9	6	0	3	3	0	1	0	0	0	0	3	0	0	0	0	0	0	1	3	0	0	0	0	3	0	0	0	0	0	0	24.8923	10.6747	6.2836	29.2505	9.7821	0	4.2209	4.483	0	-3.9714	0	0	0	0	18.0921	0	0	0	0	0	0	18.376801	54.859299	0	0	0	0	45.638401	0	0	0	0	0	0	4.9785	2.6687	3.1418	3.2501	1.6304	0	1.407	1.4943	0	-3.9714	0	0	0	0	6.0307	0	0	0	0	0	0	18.376801	18.2864	0	0	0	0	15.2128	0	0	0	0	0	0	208	614	230	518	60	27.046291	1.70297	1.875703	0.192285	7,484	8.28793	38.473198	21	3.356643	0.223581	4,445,982.5	185.7523	250.66087	96	29,964	52,568	62.002163	14	29,464	88,474	348.09302	233	4,949	261	76.820045	6.535405	5.711445	1,377	686	15.953488	2.419686	25.449234	14.611634	11.791724	6.825425	4.449908	2.714337	0.591843	0.332083	0.196529	0.103416	0.059332	0.033929	7,032.6665	140.4314	6.927451	36	0.996248	12	5.111111	2.5625	2.613333	1.673611	1.04	0.958333	0.74452	0.476875	0.499847	0.272727	0.085185	0.042708	0.043556	0.025358	0.016	0.014744	0.010949	0.007118	0.008331	0.518344	44,503	97.340286	185.7523	126.72878	26	18	62	0	117	0	0	42	0	162	0	0	0	0	0	0	6	0	6,509.8931	6,517.9043	6,506.4253	8,060.7954	8,508.957	2.285432	2.282799	2.286187	1.853482	1.759581	21	11	0.909091	1.994385	32.156124	20.149794	19.243082	13.177656	9.612148	6.814656	32.156124	20.149794	19.243082	13.177656	9.612148	6.814656	0.747817	0.45795	0.320718	0.199661	0.128162	0.085183	4.971908	396.46201	39.003998	19.475908	18.533443	17.666006	0.583361	0.303963	0.14338	0.084715	115.75	0	0	2	43	44	12	12	2	2	1	1	22	-10	0.27907	-1.666667	0.166667	814.87964	0	814.87964	88.789894	111.03564	115.76273	0	61.705475	0	0	0	0	437.58591	16.638498	67.373009	6.779002	54.055416	0	111.5886	41.001431	320.57602	133.48358	30.107586	0	31.840132	0	1.436357	1,407
O(C)c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccccc1	BACE_1410	null	4.692504	321.39621	0.8083	2	0	3	24	1	1	4	64.82	46.584999	91.348503	43.573002	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	3	0	9	0	0	2	3	0	1	0	1	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	3.7794	8.201	0	34.3512	0	0	5.2516	7.6755	0	1.1585	0	10.2955	0	0	0	0	0	7.2885	0	4.0815	0	0	0	7.981	0	0	0	0	0	0	0	0	0	0	3.7794	2.7337	0	3.8168	0	0	2.6258	2.5585	0	1.1585	0	10.2955	0	0	0	0	0	7.2885	0	4.0815	0	0	0	7.981	0	0	0	0	0	0	0	0	0	0	132	301	163	336	44	18.375175	2.042553	2.150354	0.233284	1,145	4.148551	22.32362	21	2.18215	0.1953	24.145393	93.100792	108.89463	51	5,092	7,821	16.25	8	5,280	12,188	95.416664	60	850	78	15.409594	2.329586	1.833032	375	172	7.166667	0.944444	13.697498	8.186375	6.06874	4.708404	3.477975	2.180549	0.570729	0.303199	0.155609	0.081179	0.043475	0.02225	846.80463	86.632385	2.046007	1,044	0.909597	4.5	3.333333	2.798611	1.508889	0.833889	0.569932	0.318594	0.065508	0.03125	0	0.166667	0.08547	0.063605	0.032802	0.018128	0.014998	0.013275	0.006551	0.015625	0	0.41712	3,478	57.988888	93.100792	73.295624	12	15	24	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	905.34521	906.04663	905.48315	1,120.6835	1,174.0991	2.085232	2.083657	2.084939	1.720334	1.649243	9	5	0.8	1.663937	16.570704	11.753185	10.321322	9.401673	8.158346	5.962145	16.570704	11.753185	10.321322	9.401673	8.158346	5.762161	0.690446	0.435303	0.264649	0.162098	0.101979	0.061959	3.420846	218.13046	17.415638	7.318869	5.25	5.310949	0.576069	0.364469	0.221525	0.134366	49.083332	0	1	3	24	27	21	23	4	2	0.5	2	44	-21	0.875	-2	0.095238	394.13895	5.244615	388.89435	48.610661	71.11351	39.743713	9.751966	14.999329	5.065188	0	0	0	204.85458	9.751966	9.706819	18.09766	0.447259	0	60.059982	21.609356	74.738655	156.71181	20.071724	7.340097	0	-6.106466	21.710098	1,410
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC#N)N	BACE_1411	null	4.686133	356.42041	3.7732	3	1	4	27	0	2	4	84.699997	61.834999	107.7819	49.213001	1	1	0	1	1	1	1	1	0	0	0	1	0	0	0	1	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	1	2	0	9	2	1	1	6	0	0	0	1	0	0	0	1	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	3.6284	4.2083	0	32.326599	3.227	3.3349	0.8743	12.8808	0	0	0	9.0677	0	0	0	10.7095	0	0	6.1877	0	2.7267	0	14.7485	0	0	0	0	0	0	0	0	0	0	0	3.6284	2.1042	0	3.5918	1.6135	3.3349	0.8743	2.1468	0	0	0	9.0677	0	0	0	10.7095	0	0	6.1877	0	2.7267	0	14.7485	0	0	0	0	0	0	0	0	0	0	0	146	356	175	374	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	57	9,294	15,328	27.572016	10	9,743	26,240	157.48148	117	1,093	117	23.255878	4.93449	1.781714	721	332	12.296296	2.0631	15.092306	8.962419	7.042425	5.209336	3.545092	2.267143	0.558974	0.298747	0.163777	0.091392	0.049237	0.027989	1,586	145.14276	4.761337	648	0.896242	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	80.627129	13.5	49	25	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,657.5596	1,658.1515	1,657.6542	1,801.6252	1,840.262	1.561594	1.561109	1.561518	1.455404	1.429856	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	3.983472	228.91386	20.280001	10.15625	8.099513	7.628472	0.58545	0.351396	0.187061	0.104586	61.833332	1	0	3	27	30	21	21	4	4	1	1	38	-17	0.777778	-1.619048	0.190476	415.57883	0	415.57883	16.383389	96.977127	65.198914	0	27.186689	0	4.988153	0	0	204.84454	0	30.490465	9.441768	18.28244	0	60.059982	20.542486	117.82267	122.59502	20.071724	9.368159	0	6.904104	0	1,411
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cc(ccc1)CO)N	BACE_1412	null	4.681937	363.45279	2.6003	3	1	4	27	0	3	4	78.919998	60.417999	105.5446	47.783001	1	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	2	3	0	8	2	0	2	4	0	1	0	1	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	8.5332	6.5086	0	30.4405	3.9028	0	3.1253	10.1582	0	1.044	0	9.6776	0	0	0	0	0	7.2497	0	3.1146	0	13.811	16.127399	0	0	0	0	0	0	0	0	0	0	0	4.2666	2.1695	0	3.8051	1.9514	0	1.5627	2.5395	0	1.044	0	9.6776	0	0	0	0	0	7.2497	0	3.1146	0	13.811	16.127399	0	0	0	0	0	0	0	0	0	0	0	150	336	182	352	46	19.591572	1.894737	2.065999	0.225926	1,937	5.518518	25.774195	24	2.876034	0.241031	629.51251	102.84032	133.5946	57.5	8,455	13,321	23.127571	11	8,799	21,667	143.48148	104	1,066	103	25.778814	5.239695	1.675444	633	293	10.851851	1.657064	15.722062	9.331243	7.88935	5.911171	4.072596	2.782656	0.582299	0.311041	0.175319	0.09852	0.052891	0.031266	1,498.6666	137.15045	4.435609	648	0.933124	7	3.833333	2.798611	1.805	0.906389	0.595238	0.47658	0.27388	0.275941	0.156719	0.233333	0.09127	0.060839	0.046282	0.025177	0.019201	0.016434	0.010534	0.012543	0.008248	0.515614	8,126	62.455082	102.84032	80.029045	13.75	6	47	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	1,625.869	1,626.431	1,625.9722	1,785.6958	1,826.3193	1.598893	1.598417	1.598809	1.481254	1.454358	14	7	1	1.346689	19.181435	12.908834	12.269737	10.484087	8.336145	5.758491	19.181435	12.908834	12.269737	10.045255	8.336145	5.67911	0.710423	0.430294	0.272661	0.176233	0.108262	0.065277	3.827063	238.33713	20.280001	9.212018	7.077505	6.919249	0.598369	0.363082	0.191642	0.108446	60.416668	1	0	3	27	30	21	21	4	4	1	1	38	-17	0.777778	-1.619048	0.190476	449.98795	0	449.98795	47.990646	80.027122	54.178558	0	18.911983	0	0	0	0	248.87964	16.638498	40.498199	0	0.447259	0	60.059982	29.44121	147.97136	109.31302	20.071724	9.378205	16.168497	0	0	1,412
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1ccccc1)C	BACE_1413	null	4.679854	390.49481	0.7235	1	1	3	27	0	4	4	62.23	64.167999	101.8302	47.941002	1	1	0	1	1	0	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	1	5	0	9	1	0	0	3	0	1	0	0	0	0	1	0	1	0	0	1	0	0	2	0	0	0	0	1	0	0	0	1	0	0	5.1308	14.3531	0	31.842199	2.3418	0	0	5.4726	0	1.1224	0	0	0	0	5.0846	0	4	0	0	3.3396	0	0	32.842499	0	0	0	0	17.1406	0	0	0	-2.9558	0	0	5.1308	2.8706	0	3.538	2.3418	0	0	1.8242	0	1.1224	0	0	0	0	5.0846	0	4	0	0	3.3396	0	0	16.421301	0	0	0	0	17.1406	0	0	0	-2.9558	0	0	150	353.02368	180	278.23077	46	19.761471	1.928572	2.07904	0.224952	1,808	5.150997	25.529051	24	2.763242	0.223805	208.14178	106.10388	131.60753	57.666668	7,953	12,452.923	24.436214	10	8,333	20,256.309	133.92592	93	1,105	108	36.565056	5.822846	5.437704	593	272	10.074074	1.632373	15.657818	9.864526	8.307655	6.447307	4.956429	3.287083	0.579919	0.328818	0.184615	0.107455	0.06119	0.035729	1,329.5333	121.67222	3.41341	1,080	0.986453	7.5	3.777778	3.229167	2.072778	1.198056	0.800862	0.381944	0.288502	0.145008	0.091011	0.25	0.083951	0.070199	0.046062	0.027229	0.020535	0.015914	0.013738	0.00725	0.005354	0.534878	7,075	64.431877	106.10388	88.906685	14.277778	11	20	7	18	0	0	2	2	12	0	0	0	5	0	0	0	0	1,449.5983	1,504.5168	1,448.9221	1,981.6371	2,056.5	1.791316	1.722154	1.791834	1.312103	1.265377	13	7	0.857143	1.452258	19.320704	13.716528	13.855175	11.200912	9.851955	7.149259	19.070704	12.895414	12.580382	10.124337	8.72219	5.824666	0.706322	0.429847	0.279564	0.168739	0.107681	0.06695	3.746274	245.42096	20.703388	8.28812	7.323498	6.355265	0.5976	0.345284	0.193942	0.112351	63.722221	0	1	3	27	30	22	23	4	3	0.75	1.333333	43	-20	0.814815	-1.818182	0.136364	452.05548	-3.499548	455.55502	40.501003	74.341698	56.163185	0	2.646255	10.364537	0	0	17.775217	250.2636	-3.499548	0	17.775217	39.507309	-0.619862	51.479984	36.045715	121.30769	153.46164	21.89237	0	2.37307	0	12.331894	1,413
FC(F)(F)c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccccc1	BACE_1415	null	4.659556	359.36819	1.767	1	0	3	26	0	1	4	55.59	66.334999	90.859001	42.662998	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	3	0	9	0	0	2	3	0	2	0	1	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	7.5128	0	29.528	0	0	4.5475	4.71	0	-3.2547	0	10.0378	0	0	0	0	0	6.9733	0	3.7721	0	0	0	0	0	0	0	46.614399	0	0	0	0	0	0	0	2.5043	0	3.2809	0	0	2.2738	1.57	0	-1.6274	0	10.0378	0	0	0	0	0	6.9733	0	3.7721	0	0	0	0	0	0	0	15.5381	0	0	0	0	0	0	146	427	179	406	48	19.068323	1.925926	2.082142	0.229004	1,427	4.390769	23.913719	24	2.218815	0.190955	169.29559	104.85714	121.64779	58.5	6,252	11,411	18.366863	10	6,426	20,808	109.76923	70	1,034	74	40.950527	5.30081	5.670821	409	190	7.307693	1.023669	13.923143	8.390948	6.415349	4.828563	3.550427	2.239259	0.535506	0.289343	0.145803	0.07788	0.042267	0.021531	1,079.5632	102.39581	2.449117	1,044	0.868029	6.5	4.222222	3.173611	1.606667	1.181111	0.866984	0.712727	0.181406	0.09375	0	0.224138	0.09596	0.066117	0.032133	0.023622	0.019704	0.020963	0.00907	0.015625	0	0.507332	4,565	63.998413	104.85714	78.470192	14.75	15	0	0	84	0	0	0	0	0	0	0	0	0	0	0	6	0	1,143.0476	1,145.2122	1,140.5648	1,427.8949	1,523.9172	2.07048	2.067334	2.073647	1.710121	1.620235	9	5	0.8	1.667144	18.363596	12.426505	12.109997	9.940466	8.47292	6.255328	18.363596	12.426505	12.109997	9.940466	8.47292	6.055344	0.706292	0.4285	0.275227	0.16033	0.100868	0.061165	3.501163	244.98769	19.153509	7.336029	5.66385	5.404257	0.597461	0.356224	0.204191	0.123657	68.833336	0	1	3	26	29	21	23	4	2	0.5	2	44	-21	0.807692	-2	0.095238	391.89386	5.244615	386.64926	35.917023	71.11351	39.743713	0	71.700996	0	0	0	0	173.41862	0	9.706819	18.09766	54.502674	0	68.639977	13.02936	62.045017	121.42055	20.071724	7.340097	0	-6.106466	23.146456	1,415
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)CC)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1416	null	4.657578	542.68518	2.9539	3	2	12	38	0	3	3	111.73	93.168999	146.62781	68.640999	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	1	0	0	1	1	0	0	0	1	0	0	0	1	0	0	4	4	0	12	1	0	1	6	0	1	1	0	0	0	1	0	0	0	0	1	0	0	3	1	0	0	0	1	0	0	0	1	0	0	16.746	10.9822	0	43.4314	1.1884	0	1.0612	12.3445	0	1.6645	9.0595	0	0	0	5.4984	0	0	0	0	3.1198	0	0	50.185902	10.144	0	0	0	16.5368	0	0	0	-2.7441	0	0	4.1865	2.7456	0	3.6193	1.1884	0	1.0612	2.0574	0	1.6645	9.0595	0	0	0	5.4984	0	0	0	0	3.1198	0	0	16.7286	10.144	0	0	0	16.5368	0	0	0	-2.7441	0	0	194	503.02368	221	410.76923	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	81.666664	21,417	34,476.77	46.947369	13	21,698	55,740.617	272	188	3,192	206	53.49604	6.159761	5.254131	1,132	546	14.368421	2.124654	22.706366	13.189191	10.61114	7.108695	4.247586	2.384105	0.597536	0.32973	0.18616	0.1061	0.054456	0.029801	4,573	203.7399	5.9256	216	0.989189	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	121.03157	21.277779	22	68	16	32	0	0	36	14	46	0	0	0	12	0	0	0	0	4,117.0015	4,221.5825	4,116.4707	5,653.1611	5,891.4097	1.972157	1.926287	1.972209	1.439691	1.38049	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	92.722221	0	0	3	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	689.40173	7.06141	682.34033	77.313744	97.938774	116.46101	0	10.296313	10.364537	0	0	17.775217	359.25217	17.065647	17.938335	24.554218	33.175568	0	70.365707	61.144478	203.61237	199.32617	17.532118	0	7.691464	0	36.995682	1,416
S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC(O)(Cc1ccccc1)C[NH3+])=O)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1417	null	4.653647	558.64148	1.5934	5	3	12	39	0	3	3	149.03	104.336	143.60831	67.528999	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	3	3	0	12	1	0	2	6	0	1	1	0	0	0	1	0	0	0	0	1	0	1	4	1	0	0	0	1	0	0	0	1	0	0	11.0558	5.8481	0	39.513599	1.0046	0	1.1558	9.4626	0	0.1852	7.8943	0	0	0	5.2203	0	0	0	0	2.7761	0	16.946699	65.966904	8.4281	0	0	0	16.376301	0	0	0	-2.9638	0	0	3.6853	1.9494	0	3.2928	1.0046	0	0.5779	1.5771	0	0.1852	7.8943	0	0	0	5.2203	0	0	0	0	2.7761	0	16.946699	16.491699	8.4281	0	0	0	16.376301	0	0	0	-2.9638	0	0	200	575.02368	229	468.76923	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	85.666664	22,340	38,299.691	48.490467	14	22,579	65,981.383	277.1282	190	3,398	216	72.014641	6.116866	5.430245	1,155	558	14.307693	2.126233	22.354721	12.868157	10.195688	6.748984	3.997545	2.226409	0.573198	0.313858	0.172808	0.096414	0.049352	0.025591	4,786	207.89665	5.784111	216	0.941572	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	124.58483	22.777779	24	109	17	33	0	0	95	29	73	0	0	0	12	0	0	0	0	4,281.6279	4,389.3008	4,281.1318	5,940.5918	6,201.6396	2.048155	2.001117	2.048188	1.483903	1.421147	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	103.88889	0	0	3	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	670.44098	7.06141	663.37958	62.467793	114.95318	140.65572	9.751966	10.007607	10.364537	0	0	17.775217	304.46494	33.451874	35.876671	24.554218	33.175568	0	60.059982	58.498222	146.73335	199.61121	17.532118	0	15.87979	8.072289	36.995682	1,417
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)CCCC([NH3+])(Cc1ccccc1)CO)C	BACE_1418	null	4.649752	542.68518	2.9065	3	3	12	38	0	3	3	122.73	95.168999	146.561	68.640999	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	5	0	12	1	0	1	6	0	1	1	0	0	0	1	0	0	0	0	1	0	1	3	0	0	0	0	1	0	0	0	1	0	0	11.7755	13.9976	0	43.6693	1.2091	0	1.1172	12.7649	0	1.4423	8.9345	0	0	0	5.5496	0	0	0	0	3.1839	0	16.347	50.502102	0	0	0	0	16.566999	0	0	0	-2.7205	0	0	3.9252	2.7995	0	3.6391	1.2091	0	1.1172	2.1275	0	1.4423	8.9345	0	0	0	5.5496	0	0	0	0	3.1839	0	16.347	16.834	0	0	0	0	16.566999	0	0	0	-2.7205	0	0	194	495.02368	221	402.76923	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	81.666664	21,417	34,868.77	46.947369	13	21,698	57,151.078	272	188	3,192	206	55.854755	6.167519	5.246372	1,132	546	14.368421	2.124654	22.452438	13.220962	10.776455	7.189686	4.535968	2.587235	0.590854	0.330524	0.189061	0.107309	0.058153	0.03234	4,573	203.7399	5.9256	216	0.991572	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	120.73868	21.277779	22	76	16	32	0	0	48	18	50	0	0	0	12	0	0	0	0	4,267.0015	4,370.6792	4,266.0356	5,081.2979	5,174.7017	1.899217	1.856806	1.899471	1.613718	1.585895	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	94.722221	0	0	3	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	685.02264	7.06141	677.96124	69.069466	114.57727	114.6451	0	10.296313	10.364537	0	0	17.775217	348.29471	23.699907	17.938335	24.554218	33.175568	0	60.059982	69.758163	214.56981	177.69632	10.694842	0	15.87979	0	36.995682	1,418
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCCC)ccc1)C	BACE_1419	null	4.636388	448.57391	1.5796	2	1	6	31	0	4	4	71.459999	72.334999	117.5656	54.083	1	1	0	1	1	0	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	1	1	0	0	0	1	0	0	0	1	0	0	2	7	0	8	1	0	0	4	0	1	0	0	0	0	1	0	1	0	0	1	0	0	2	1	0	0	0	1	0	0	0	1	0	0	9.9027	20.0261	0	28.692101	2.3609	0	0	8.0624	0	1.1348	0	0	0	0	5.1629	0	4	0	0	3.3984	0	0	33.3965	8.9613	0	0	0	17.391701	0	0	0	-2.962	0	0	4.9514	2.8609	0	3.5865	2.3609	0	0	2.0156	0	1.1348	0	0	0	0	5.1629	0	4	0	0	3.3984	0	0	16.6982	8.9613	0	0	0	17.391701	0	0	0	-2.962	0	0	168	405.02368	200	326.23077	52	22.246376	1.897959	2.04956	0.212017	2,808	6.03871	28.992273	25	3.075524	0.230519	622.12299	126.3623	160.45154	66.666664	12,061	18,722	32.380852	11	12,481	29,808	181.16129	131	1,555	163	41.651985	5.932734	5.480407	825	384	12.387096	1.922997	18.402929	11.475115	9.317923	6.975781	5.325716	3.58031	0.593643	0.337503	0.186358	0.105694	0.059839	0.035101	2,134.2	171.23636	4.387728	1,080	1.01251	8.5	4	3.541667	2.223889	1.343889	0.983719	0.456597	0.370638	0.205941	0.197737	0.25	0.08	0.068109	0.042767	0.026351	0.021385	0.014269	0.013237	0.007355	0.007605	0.523473	12,894	73.957764	126.3623	101.40604	16.777779	11	44	7	18	0	0	24	12	25	0	0	0	5	0	0	0	0	2,268.5803	2,331.8748	2,267.9951	3,195.2861	3,351.5989	1.69161	1.644569	1.691836	1.216254	1.161363	16	8	1	1.380598	22.312267	15.64838	15.392025	12.333504	10.800486	8.027511	22.062267	14.827266	14.117232	11.25693	9.670721	6.702917	0.711686	0.436096	0.282345	0.17056	0.10866	0.069102	4.090228	289.34702	24.562111	10.37054	8.953889	8.216849	0.588233	0.338176	0.190199	0.111434	71.888885	0	1	3	31	34	22	23	4	3	0.75	1.333333	43	-20	0.709677	-1.818182	0.136364	545.82495	-3.499548	549.32446	62.093361	65.761696	56.163185	9.751966	2.646255	15.429726	0	0	17.775217	316.20352	6.252418	0	17.775217	39.507309	-0.619862	36.045715	57.655075	176.09489	176.51683	21.89237	0	2.37307	0	12.331894	1,419
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=1C)C)Cc1ccccc1	BACE_1420	null	4.634512	620.79871	3.171	6	3	17	45	3	3	3	121.78	103.502	177.0923	75.530998	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	7	6	0	9	4	0	7	3	0	0	0	0	1	0	1	0	0	0	0	1	0	1	3	2	0	0	0	0	0	0	0	0	0	0	31.556999	16.4279	0	35.819801	5.8169	0	15.5173	8.1722	0	0	0	0	5.2124	0	6.6413	0	0	0	0	4.2335	0	18.6182	56.521702	17.118299	0	0	0	0	0	0	0	0	0	0	4.5081	2.738	0	3.98	1.4542	0	2.2168	2.7241	0	0	0	0	5.2124	0	6.6413	0	0	0	0	4.2335	0	18.6182	18.840599	8.5591	0	0	0	0	0	0	0	0	0	0	222	563	256	538	72	29.648981	1.764706	1.9326	0.183652	7,556	7.632323	39.10936	24	3.218593	0.19441	2,059,989.1	209.74236	260.72568	97.5	30,817	48,380	59.624691	15	30,833	75,534	335.82224	227	4,897	281	57.766323	7.267655	2.198552	1,344	657	14.6	2.008889	27.761213	15.83133	11.937433	8.143625	6.039319	3.580885	0.616916	0.336837	0.186522	0.100539	0.056975	0.031689	6,836.6665	258.22562	5.819486	216	1.01051	9.5	4.444445	4.1875	3.36	2.3125	1.526531	0.958333	1.060721	0.5425	0.479339	0.202128	0.069444	0.05816	0.042532	0.028906	0.018616	0.011979	0.013599	0.006616	0.006751	0.45198	40,821	108.54369	209.74236	134.43997	25.25	16	114	0	0	0	0	136	0	0	0	0	0	0	0	0	0	0	6,521.3096	6,528.2241	6,522.604	8,531.2832	9,038.5586	2.048016	2.045799	2.047617	1.578851	1.492055	19	10	0.9	1.775263	33.095284	21.458836	19.131655	14.731595	12.686938	8.349922	33.095284	21.458836	19.131655	14.731595	12.686938	8.349922	0.735451	0.456571	0.298932	0.181872	0.119688	0.073893	4.951673	458.01312	39.43866	19.862305	14.972222	17.407616	0.571429	0.329525	0.186205	0.102239	103.5	0	0	3	45	47	18	18	3	3	1	1	33	-15	0.4	-1.666667	0.166667	874.83356	1.780932	873.05261	114.69965	109.47515	112.75544	25.260878	5.29251	5.065188	0	0	0	502.28476	37.923359	61.041267	0	0	0	74.815071	86.729942	298.86133	234.59537	26.309322	5.653355	15.87979	8.360995	24.663788	1,420
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC)N	BACE_1421	null	4.634512	345.4375	4.8019	2	1	4	26	0	2	4	60.91	55.334999	105.7671	49.195999	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	2	2	0	9	2	0	1	6	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	8.2561	5.4	0	34.354301	3.368	0	0.9183	14.2057	0	0	0	9.1246	0	0	0	0	0	0	6.2519	0	2.768	0	14.8289	0	0	0	0	0	0	0	0	0	0	0	4.1281	2.7	0	3.8171	1.684	0	0.9183	2.3676	0	0	0	9.1246	0	0	0	0	0	0	6.2519	0	2.768	0	14.8289	0	0	0	0	0	0	0	0	0	0	0	142	316	171	348	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	12,686	25.23077	10	8,760	19,931	145.53847	108	976	100	19.566347	4.932806	1.759904	660	303	11.653846	1.93787	15.145092	9.092365	7.061088	5.334403	3.563761	2.306968	0.582504	0.31353	0.168121	0.095257	0.050911	0.029202	1,398	132.59932	4.578142	648	0.940589	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	77.273575	12.75	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,479.4226	1,479.9672	1,479.5099	1,612.411	1,648.0314	1.572714	1.572205	1.572634	1.461298	1.434656	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	55.333332	1	0	3	26	29	21	21	4	4	1	1	38	-17	0.807692	-1.619048	0.190476	423.8913	0	423.8913	27.853067	96.977127	47.451828	0	8.904249	0	4.988153	0	0	237.71687	0	30.490465	9.441768	0	0	78.945702	16.126812	150.69499	101.84756	20.071724	9.368159	0	6.904104	0	1,421
O(C)c1ccc(cc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C	BACE_1422	null	4.632644	363.45279	3.1884	3	0	4	27	0	3	4	67.919998	58.417999	105.1919	47.783001	1	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	2	0	8	2	0	2	4	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	12.2199	5.0298	0	30.389799	3.9328	0	3.1397	9.9675	0	1.0561	0	9.6757	0	0	0	0	0	7.2505	0	3.1198	0	0	16.1147	7.6097	0	0	0	0	0	0	0	0	0	0	4.0733	2.5149	0	3.7987	1.9664	0	1.5699	2.4919	0	1.0561	0	9.6757	0	0	0	0	0	7.2505	0	3.1198	0	0	16.1147	7.6097	0	0	0	0	0	0	0	0	0	0	150	344	182	364	46	19.591572	1.894737	2.065999	0.225926	1,975	5.626781	25.895254	24	2.93565	0.247183	647.12518	102.30173	134.07434	57.5	8,619	13,513	24.203018	11	8,975	21,843	146.2963	106	1,088	120	22.932852	5.241786	1.658273	671	310	11.481482	1.796982	15.97599	9.273834	7.75936	5.891634	4.00682	2.716933	0.591703	0.309128	0.17243	0.098194	0.052721	0.030874	1,505	137.73004	4.462827	648	0.927383	7	4.055556	2.673611	1.725	0.961944	0.653197	0.482674	0.289234	0.231566	0.209777	0.233333	0.096561	0.058122	0.045395	0.028292	0.021773	0.016644	0.011124	0.010068	0.011654	0.521313	8,515	62.210915	102.30173	80.437294	13.75	6	47	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	1,638.7024	1,639.3396	1,638.8418	1,858.6844	1,911.3784	1.585989	1.585465	1.58588	1.434098	1.402165	15	8	0.875	1.323503	19.181435	12.908834	12.257833	10.552129	8.272517	5.632973	19.181435	12.908834	12.257833	10.113297	8.272517	5.553592	0.710423	0.430294	0.272396	0.177426	0.108849	0.064577	3.851319	237.02271	20.280001	9.212018	7.077505	6.919249	0.599603	0.363553	0.187665	0.105399	58.416668	1	0	3	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	51.479984	35.37495	160.66499	118.78341	20.071724	9.378205	7.98017	0	0	1,422
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)COC)N	BACE_1423	null	4.614394	361.43689	3.6635	3	1	5	27	0	2	4	70.139999	58.834999	107.692	49.833	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	2	2	0	9	2	0	1	6	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	7.4769	4.7302	0	33.657101	3.3211	0	0.9065	13.6684	0	0	0	9.1204	0	0	0	0	0	0	6.2422	0	2.7586	0	14.8323	7.9892	0	0	0	0	0	0	0	0	0	0	3.7385	2.3651	0	3.7397	1.6605	0	0.9065	2.2781	0	0	0	9.1204	0	0	0	0	0	0	6.2422	0	2.7586	0	14.8323	7.9892	0	0	0	0	0	0	0	0	0	0	146	352	175	364	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	57.5	9,294	14,800	27.572016	10	9,743	24,420	157.48148	117	1,093	117	21.878778	4.945671	1.769038	721	332	12.296296	2.0631	15.553341	9.082182	7.140547	5.237159	3.600294	2.291416	0.57605	0.302739	0.166059	0.09188	0.050004	0.028289	1,586	145.14276	4.761337	648	0.908218	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	81.480682	13.75	6	50	0	0	0	0	14	0	0	0	0	0	0	0	0	0	0	1,657.131	1,657.8148	1,657.2773	1,887.5889	1,943.1783	1.562775	1.562226	1.562663	1.407915	1.375205	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	58.833332	1	0	3	27	30	21	21	4	4	1	1	38	-17	0.777778	-1.619048	0.190476	438.67136	0	438.67136	32.628895	96.977127	57.456062	0	8.904249	0	4.988153	0	0	237.71687	10.004236	30.490465	9.441768	0	0	60.059982	20.542486	108.60143	163.18701	20.071724	9.368159	0	6.904104	0	1,423
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCO)N	BACE_1424	null	4.610834	361.43689	3.5762	3	2	5	27	0	2	4	81.139999	60.834999	107.6954	49.833	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	1	3	0	9	2	0	1	6	0	0	0	1	0	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	3.6523	6.6874	0	33.6357	3.303	0	0.9007	13.6766	0	0	0	9.1173	0	0	0	0	0	0	6.2376	0	2.7537	13.7928	14.8319	0	0	0	0	0	0	0	0	0	0	0	3.6523	2.2291	0	3.7373	1.6515	0	0.9007	2.2794	0	0	0	9.1173	0	0	0	0	0	0	6.2376	0	2.7537	13.7928	14.8319	0	0	0	0	0	0	0	0	0	0	0	146	344	175	360	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	57.5	9,294	14,896	27.572016	10	9,743	24,764	157.48148	117	1,093	117	24.226976	4.938934	1.776612	721	332	12.296296	2.0631	15.299413	9.201486	7.181141	5.326633	3.62845	2.324376	0.566645	0.306716	0.167003	0.09345	0.050395	0.028696	1,586	145.14276	4.761337	648	0.920149	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	80.980682	13.75	6	53	0	0	0	0	15	0	0	0	0	0	0	0	0	0	0	1,669.631	1,670.2396	1,669.7411	1,839.9335	1,883.4528	1.554089	1.553598	1.554004	1.434967	1.407643	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	60.833332	1	0	3	27	30	21	21	4	4	1	1	38	-17	0.777778	-1.619048	0.190476	434.29224	0	434.29224	24.384619	113.61562	55.640156	0	8.904249	0	4.988153	0	0	226.75943	16.638498	30.490465	9.441768	0	0	68.639977	16.126812	124.65994	123.76244	20.071724	9.368159	8.188327	6.904104	0	1,424
O(C(=O)C1=CN(C=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H]1CCC)CC(OC(C)C)=O)C(C)(C)C	BACE_1425	null	4.609065	570.73999	3.2746	6	3	17	41	3	3	3	121.78	93.417	153.7001	65.502998	1	1	1	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	0	0	0	0	0	0	6	6	2	5	5	0	5	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	3	2	0	0	0	0	0	0	0	0	0	0	27.924999	16.9487	8.0342	19.975	8.5402	0	8.68	2.9593	0	1.0124	0	0	5.425	0	6.4954	0	0	0	0	3.835	0	18.183001	55.697701	18.097099	0	0	0	0	0	0	0	0	0	0	4.6542	2.8248	4.0171	3.995	1.708	0	1.736	2.9593	0	1.0124	0	0	5.425	0	6.4954	0	0	0	0	3.835	0	18.183001	18.565901	9.0485	0	0	0	0	0	0	0	0	0	0	206	509	233	483	59	27.046291	1.763441	1.934146	0.192285	5,703	6.954878	36.105698	24	2.920182	0.192093	509,757.16	183.74406	229.85458	89.5	23,357	35,494	50.014278	14	23,368	53,386	278.19513	183	3,903	191	57.584671	6.978489	2.197703	1,011	493	12.02439	1.685901	25.39097	14.840402	12.368843	7.045476	5.124359	3.233951	0.619292	0.345126	0.206147	0.102108	0.056937	0.03234	5,191.3335	214.76129	4.675286	108	1.035377	11	4.055556	3.284722	2.470556	2.076389	1.477642	1.182256	0.958947	0.500633	0.505353	0.255814	0.07115	0.055673	0.036332	0.028059	0.018944	0.014965	0.012139	0.006765	0.008151	0.499842	27,663	96.95031	183.74406	121.50081	23.25	16	107	0	0	0	0	101	0	0	0	0	0	0	0	0	0	0	4,979.2144	4,984.2896	4,980.3154	6,714.9307	7,131.8145	2.0528	2.050685	2.052358	1.54016	1.452717	15	8	0.875	1.796625	30.156126	19.356394	18.540974	12.587915	10.823637	7.430053	30.156126	19.356394	18.540974	12.013	10.823637	7.346719	0.735515	0.450149	0.309016	0.182015	0.120263	0.074209	4.7147	402.57318	35.478638	18.725761	16.592934	16.204012	0.580343	0.305035	0.169542	0.096102	94.916664	1	0	2	41	43	15	15	3	3	1	1	27	-12	0.365854	-1.6	0.2	812.17767	6.230293	805.94739	123.56996	54.663036	120.82773	29.710239	2.646255	0	0	0	0	480.76044	37.923359	54.262268	6.779002	0	0	57.655075	73.703964	338.90475	165.8394	20.13299	0	15.87979	16.433283	24.663788	1,425
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC(O)(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1426	null	4.603801	557.63361	2.2405	5	4	11	39	0	3	3	144.42	106.336	145.7227	67.141998	1	1	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	3	0	12	1	0	2	6	0	1	0	0	0	0	2	0	0	0	0	1	0	2	4	0	0	0	0	1	0	0	0	1	0	0	11.0449	4.8114	0	39.192101	1	0	1.4439	9.458	0	-0.1151	0	0	0	0	10.4325	0	0	0	0	2.7816	0	31.784599	66.239998	0	0	0	0	16.3633	0	0	0	-2.9666	0	0	3.6816	1.6038	0	3.266	1	0	0.722	1.5763	0	-0.1151	0	0	0	0	5.2162	0	0	0	0	2.7816	0	15.8923	16.559999	0	0	0	0	16.3633	0	0	0	-2.9666	0	0	200	576.02368	229	462.76923	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	85.666664	22,340	38,817.691	48.490467	14	22,579	67,890.156	277.1282	190	3,398	216	74.18399	6.112481	5.43463	1,155	558	14.307693	2.126233	22.186579	12.795139	10.210347	6.710496	4.037155	2.259809	0.568887	0.312077	0.173057	0.095864	0.049841	0.025975	4,786	207.89665	5.784111	216	0.93623	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	124.48425	22.777779	16	101	13	29	0	0	111	33	77	0	0	0	12	0	0	0	0	4,348.4854	4,456.8374	4,347.7773	5,619.8716	5,830.6631	2.014964	1.968987	2.015101	1.574087	1.517227	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	105.88889	0	0	3	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	657.89276	0	657.89276	62.185383	131.59167	121.50341	0	10.007607	10.364537	0	0	17.775217	304.46494	33.276997	42.655674	24.554218	33.175568	0	60.059982	58.498222	175.1096	177.69632	21.106609	0	31.759581	0	0	1,426
s1cc(nc1N)C1(CCCC1)c1ccc(OC)cc1	BACE_1427	null	4.60206	274.3812	3.2838	2	1	3	19	0	0	3	76.379997	38.250999	78.701599	36.027	1	1	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	4	0	5	0	0	0	4	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	3.6935	12.2585	0	18.762899	0	0	0	8.9667	0	1.3862	0	8.8598	0	0	0	0	0	0	6.3037	0	0	0	0	7.6177	0	0	0	0	0	2.4969	0	0	0	0	3.6935	3.0646	0	3.7526	0	0	0	2.2417	0	1.3862	0	8.8598	0	0	0	0	0	0	6.3037	0	0	0	0	7.6177	0	0	0	0	0	2.4969	0	0	0	0	102	212.44444	123	224.66667	29	14.09851	1.982609	2.100188	0.266326	670	3.918129	18.538593	16	2.420083	0.240122	20.92845	63.263096	80.433289	40	2,952	4,284.3335	12.188366	6	2,969	6,101	70.526314	47	447	62	11.241043	1.816231	1.194056	311	145	7.631579	1.124654	11.056239	6.605237	5.088699	4.111966	2.483311	2.007596	0.581907	0.314535	0.169623	0.097904	0.052836	0.031867	509.93332	44.329212	2.523918	150	0.943605	4.5	2.888889	1.055556	0.812222	0.625556	0.39356	0.133681	0.1076	0.044691	0	0.214286	0.096296	0.036398	0.028008	0.026065	0.024598	0.012153	0.015371	0.014897	0	0.468072	2,021	41.767387	63.263096	61.812412	9.444445	2	16	4	0	0	0	0	8	0	0	0	0	0	0	0	0	0	526.54761	534.92065	526.60541	636.27423	655.08252	2.146743	2.115139	2.146555	1.838845	1.79817	10	5	1	1.701273	13.648236	9.697273	8.818452	7.866777	5.455879	5.087198	13.294683	9.243149	8.181315	7.27948	5.086558	3.602407	0.69972	0.44015	0.272711	0.173321	0.108225	0.06797	3.087323	145.60938	14.437804	6.090433	5.787561	4.628025	0.579825	0.358337	0.196113	0.110221	38.25	0	2	1	19	21	16	16	3	3	1	1	29	-13	0.842105	-1.625	0.1875	325.27707	0	325.27707	30.491085	39.3396	40.27565	17.130651	8.471206	5.065188	4.988153	0	0	179.51555	9.751966	12.853045	9.441768	0	15.935058	26.05872	28.704973	99.898422	96.73645	20.071724	5.82495	0	0	0	1,427
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1ccccc1)N	BACE_1428	null	4.59176	317.3844	3.8595	2	1	3	24	0	2	4	60.91	52.167999	96.124901	45.526001	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	10	2	0	1	5	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	3.6336	2.5758	0	36.041199	3.2949	0	0.8873	10.8572	0	0	0	9.039	0	0	0	0	0	0	6.1722	0	2.7324	0	14.6681	0	0	0	0	0	0	0	0	0	0	0	3.6336	2.5758	0	3.6041	1.6474	0	0.8873	2.1714	0	0	0	9.039	0	0	0	0	0	0	6.1722	0	2.7324	0	14.6681	0	0	0	0	0	0	0	0	0	0	0	132	304	159	332	38	18.205276	2	2.135185	0.23437	1,501	5.438406	23.694174	21	2.871654	0.271727	116.72617	84.846199	115.42804	50.5	6,715	10,556	21.923611	9	7,138	17,337	125.08334	93	770	84	18.163948	4.88055	1.761504	574	261	10.875	1.8125	13.515336	8.121021	6.373182	4.772962	3.223554	2.028629	0.563139	0.300779	0.163415	0.091788	0.049593	0.028175	1,099	112.43324	4.272142	648	0.902336	4.5	3.222222	1.826389	1.187778	0.666667	0.458821	0.364619	0.22249	0.10125	0.09499	0.166667	0.089506	0.048063	0.039593	0.025641	0.020855	0.017363	0.01171	0.00675	0.007307	0.426148	6,375	53.351402	84.846199	71.682465	11.75	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,163.006	1,163.5006	1,163.0853	1,283.9275	1,316.3036	1.589592	1.588992	1.589497	1.46003	1.429527	14	7	1	1.242825	16.681435	11.63103	10.68153	9.310306	7.247033	4.782034	16.681435	11.63103	10.68153	8.871473	7.247033	4.691312	0.69506	0.430779	0.273885	0.18105	0.111493	0.067019	3.746204	196.84802	17.415638	8.589506	7.038781	6.232989	0.591964	0.356235	0.185931	0.103718	52.166668	1	0	3	24	27	21	21	4	4	1	1	38	-17	0.875	-1.619048	0.190476	371.32993	0	371.32993	13.383018	105.55712	47.451828	0	6.257994	0	4.988153	0	0	193.69182	0	30.490465	9.441768	0	0	77.219978	9.316234	95.907784	112.60972	20.071724	9.368159	0	6.904104	0	1,428
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C1=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]1C)Cc1ccccc1	BACE_1429	null	4.58336	578.71899	1.7449	6	3	15	42	3	3	3	121.78	98.834999	162.07179	70.026001	1	1	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	6	4	1	9	4	0	6	3	0	0	0	0	1	0	1	0	0	0	0	1	0	1	3	2	0	0	0	0	0	0	0	0	0	0	25.650999	9.8715	3.9445	35.110901	5.2497	0	11.1022	7.9716	0	0	0	0	5.106	0	6.2844	0	0	0	0	3.8438	0	18.1224	53.573299	16.681299	0	0	0	0	0	0	0	0	0	0	4.2752	2.4679	3.9445	3.9012	1.3124	0	1.8504	2.6572	0	0	0	0	5.106	0	6.2844	0	0	0	0	3.8438	0	18.1224	17.8578	8.3407	0	0	0	0	0	0	0	0	0	0	208	547	238	516	65	27.857222	1.774648	1.941124	0.189466	6,561	7.620209	37.311726	23	3.246767	0.209041	560,012.75	186.43942	240.33481	91.5	26,906	43,277	55.496597	14	27,042	69,520	312.42856	213	4,176	250	54.576206	6.772004	2.193575	1,257	612	14.571428	2.095238	25.424351	14.366592	10.944972	7.324865	5.205926	2.833318	0.605342	0.326513	0.182416	0.098985	0.055978	0.030142	5,917.8335	239.12054	5.976507	216	0.97954	9.5	4.222222	3.625	2.568889	1.777778	1.323265	0.802083	0.937264	0.48375	0.392613	0.215909	0.07037	0.055769	0.038342	0.02735	0.01946	0.011458	0.013989	0.006911	0.006544	0.459559	35,675	98.688461	186.43942	125.68427	23.75	16	114	0	0	0	0	136	0	0	0	0	0	0	0	0	0	0	5,624.9702	5,631.188	5,626.1421	7,446.0762	7,904.5645	1.931652	1.929488	1.931261	1.474641	1.391148	19	10	0.9	1.665852	30.810825	19.993311	18.097557	13.86837	11.614501	7.185436	30.810825	19.993311	18.097557	13.86837	11.614501	7.185436	0.733591	0.454393	0.301626	0.18741	0.124887	0.076441	4.864398	407.02872	36.467976	18.222221	14.769231	15.822084	0.576842	0.327389	0.17569	0.090646	98.833336	0	0	3	42	44	18	18	3	3	1	1	33	-15	0.428571	-1.666667	0.166667	795.90796	1.780932	794.12701	106.69563	104.49349	112.75544	25.260878	5.29251	5.065188	0	0	0	436.34482	37.923359	54.262268	6.779002	0	0	70.365707	69.605057	224.81407	253.94611	29.307835	0	15.87979	8.360995	24.663788	1,429
Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](C)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1	BACE_1430	null	4.578396	565.67548	3.9822	5	3	13	41	3	3	3	107.97	102.002	160.28931	67.075996	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	6	3	0	9	4	0	7	3	0	0	0	0	0	0	2	0	0	0	0	1	0	1	3	1	0	0	0	1	0	0	0	0	0	0	26.3197	6.3172	0	31.659401	4.6529	0	13.635	5.4231	0	0	0	0	0	0	11.9696	0	0	0	0	3.9723	0	17.5408	53.897598	8.6159	0	0	0	17.261	0	0	0	0	0	0	4.3866	2.1057	0	3.5177	1.1632	0	1.9479	1.8077	0	0	0	0	0	0	5.9848	0	0	0	0	3.9723	0	17.5408	17.9659	8.6159	0	0	0	17.261	0	0	0	0	0	0	206	570	238	531	66	26.876392	1.744681	1.926147	0.192892	5,830	7.109756	36.249874	24	3.066524	0.198616	1,174,860.1	184.53699	230.77994	90	23,911	40,107	50.107079	15	23,973	66,940	284.39026	194	3,706	203	63.694893	6.90002	2.371385	1,116	543	13.243902	1.822725	24.532259	13.803438	10.629078	7.152971	5.260922	2.678405	0.598348	0.32101	0.177151	0.095373	0.054236	0.027331	5,225	216.15405	5.335916	216	0.963031	9.5	4.444445	4.0625	2.96	1.9375	1.386123	0.986111	0.928697	0.53875	0.433527	0.22093	0.074074	0.061553	0.042286	0.028918	0.019252	0.013326	0.013459	0.007588	0.007107	0.481386	29,440	98.169731	184.53699	121.68871	23.5	16	87	0	24	0	0	70	0	61	0	0	0	0	0	0	0	0	4,968.3569	4,974.6553	4,967.98	6,587.5483	7,011.3389	2.043137	2.040619	2.043127	1.558543	1.467817	17	9	0.888889	1.751423	30.266855	19.382826	18.015587	13.669711	11.912206	7.089492	30.266855	19.382826	18.015587	13.669711	11.912206	7.089492	0.738216	0.450763	0.30026	0.182263	0.122806	0.072342	4.676871	404.70578	35.420456	16.857317	13.222971	14.563265	0.584408	0.331342	0.181221	0.092424	102	0	0	3	41	43	18	18	3	3	1	1	33	-15	0.439024	-1.666667	0.166667	749.49438	0	749.49438	85.150017	109.47515	104.90652	15.508912	2.646255	10.364537	0	0	17.775217	403.66779	26.390463	61.041267	24.554218	0	0	61.785709	88.205734	275.4071	156.46384	31.405254	0	15.87979	8.360995	0	1,430
O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1	BACE_1431	null	4.575119	605.76422	4.6727	6	3	16	44	3	3	3	117.2	102.502	175.7381	73.308998	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	7	5	0	9	4	0	7	3	0	0	0	0	0	0	2	0	0	0	0	1	0	1	3	2	0	0	0	0	0	0	0	0	0	0	31.255899	12.8863	0	34.677898	5.352	0	15.1385	7.4433	0	0	0	0	0	0	12.7355	0	0	0	0	4.1793	0	18.1385	56.047001	16.9387	0	0	0	0	0	0	0	0	0	0	4.4651	2.5773	0	3.8531	1.338	0	2.1626	2.4811	0	0	0	0	0	0	6.3678	0	0	0	0	4.1793	0	18.1385	18.682301	8.4694	0	0	0	0	0	0	0	0	0	0	218	566	252	542	71	28.955833	1.76	1.931095	0.185837	6,943	7.339324	38.232655	24	3.13165	0.190373	1,532,007.6	204.98975	252.23149	95.5	28,302	45,094	55.109505	15	28,260	71,257	315.59091	213	4,514	254	58.920227	7.246751	2.290595	1,250	611	13.886364	1.81095	26.976755	15.264833	11.470259	7.80634	5.752569	3.392525	0.613108	0.331844	0.182068	0.097579	0.054786	0.030022	6,243.3335	241.05704	5.414349	216	0.995533	9.5	4.444445	4.0625	3.44	2.368056	1.426122	1.079861	0.97808	0.57875	0.491378	0.206522	0.070547	0.057218	0.044103	0.029601	0.017392	0.013498	0.012381	0.007058	0.006825	0.458319	35,905	106.61028	204.98975	131.39409	24.75	16	111	0	0	0	0	131	0	0	0	0	0	0	0	0	0	0	5,945.8394	5,952.3799	5,947.0718	7,861.0415	8,343.2607	2.103946	2.101586	2.103519	1.606804	1.516039	18	9	1	1.810301	32.388176	20.958836	18.778101	14.490014	12.457031	8.304543	32.388176	20.958836	18.778101	14.490014	12.457031	8.304543	0.736095	0.455627	0.298065	0.181125	0.118638	0.073492	4.840932	448.5849	38.448013	19.111111	14.347154	16.699642	0.573052	0.330816	0.186746	0.103566	102.5	0	0	3	44	46	18	18	3	3	1	1	33	-15	0.409091	-1.666667	0.166667	839.15063	0	839.15063	106.74238	109.47515	104.90652	25.260878	2.646255	9.749552	0	0	0	480.36987	36.142429	67.820267	0	0	0	66.235069	95.309944	329.27567	191.74651	22.726568	5.653355	15.87979	8.360995	0	1,431
O(C(=O)C=1[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CCCOC(=O)C)C=1C)C)Cc1ccccc1	BACE_1433	null	4.570248	604.75623	3.5105	6	3	17	44	3	3	4	121.78	99.334999	167.2332	72.921997	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	4	7	0	10	4	0	7	2	0	0	0	0	1	0	1	0	0	0	0	1	0	1	3	2	0	0	0	0	0	0	0	0	0	0	17.915001	18.723301	0	38.404999	7.0533	0	14.4059	5.4063	0	0	0	0	5.4284	0	6.546	0	0	0	0	4.5393	0	18.2164	53.673302	17.2255	0	0	0	0	0	0	0	0	0	0	4.4787	2.6748	0	3.8405	1.7633	0	2.058	2.7031	0	0	0	0	5.4284	0	6.546	0	0	0	0	4.5393	0	18.2164	17.8911	8.612701	0	0	0	0	0	0	0	0	0	0	222	561	257	536	68	30.62981	1.859155	2.005979	0.180687	7,124	7.530655	38.524975	26	3.10716	0.195289	37,370.105	202.14311	253.22612	95.5	29,973	46,827	63.256199	14	30,938	74,950	323.81818	213	4,876	244	55.888573	7.132481	2.151349	1,234	586	13.318182	2.136364	26.252777	15.549369	11.772684	8.495915	6.061302	3.468501	0.596654	0.330838	0.183948	0.104888	0.059425	0.032116	6,389.3335	366.04721	4.939459	648	0.992513	8	4.722222	3.597222	2.883889	2.048611	1.272744	1.229131	0.954664	0.7325	0.372307	0.170213	0.077413	0.0529	0.040618	0.028063	0.016111	0.014989	0.010973	0.009043	0.0051	0.420324	37,692	105.45557	202.14311	132.43037	24.25	16	119	0	0	0	0	117	0	0	0	0	0	0	0	0	0	0	6,140.6963	6,146.5825	6,142.042	8,272.5371	8,776.3564	1.700663	1.699019	1.700299	1.27436	1.202791	17	9	0.888889	1.471499	31.639254	21.150774	18.843693	15.066643	12.385087	7.94804	31.639254	21.150774	18.843693	14.491728	12.385087	7.864707	0.719074	0.450017	0.294433	0.185791	0.121422	0.073502	5.093392	447.15842	36.829334	20.384842	15.641004	17.062731	0.57638	0.331756	0.175915	0.093736	100.83334	1	0	3	44	47	21	21	4	4	1	1	38	-17	0.477273	-1.619048	0.190476	815.00885	6.230293	808.77856	88.516876	112.40179	120.82773	29.710239	5.29251	0	0	0	0	458.2597	37.923359	54.262268	6.779002	0	0	96.105698	38.929226	289.64215	214.25728	20.13299	0	15.87979	16.433283	24.663788	1,433
O=C([O-])C(NC1=NC(Cc2c1cccc2)(C)C)Cc1ccccc1	BACE_1435	null	4.565431	321.39291	2.9687	1	0	5	24	0	1	3	64.519997	57.417999	91.773399	42.785999	1	1	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	2	2	0	9	1	0	2	3	0	1	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	9.1188	4.4272	0	31.985001	0.2662	0	1.3107	7.175	0	1.1531	0	0	0	0	5.3193	0	0	7.1979	0	0	0	0	0	0	0	14.3119	19.3591	0	0	0	0	0	0	0	4.5594	2.2136	0	3.5539	0.2662	0	0.6554	2.3917	0	1.1531	0	0	0	0	5.3193	0	0	7.1979	0	0	0	0	0	0	0	14.3119	19.3591	0	0	0	0	0	0	0	126	309	145	309	36	16.988882	1.882353	2.029664	0.242615	1,317	4.771739	23.034227	18	2.433894	0.229022	148.18907	87.034958	112.33733	51	5,669	9,052	17.1875	8	5,774	14,362	109.75	77	786	78	23.505865	4.622271	2.789432	447	210	8.75	1.208333	13.951427	8.139754	6.81245	4.188131	3.092111	1.796593	0.581309	0.313067	0.18412	0.09307	0.051535	0.028517	1,078.3286	74.969948	3.728617	210	0.939202	6	2.444444	1.875	1.648889	0.9375	0.733878	0.414931	0.197027	0.086875	0.041016	0.230769	0.066066	0.052083	0.048497	0.026786	0.021585	0.013831	0.009382	0.005792	0.005859	0.474791	4,654	53.816235	87.034958	70.609589	12.5	2	16	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	1,088.1608	1,089.1517	1,088.3254	1,340.3475	1,406.9108	1.981084	1.979155	1.980772	1.602013	1.524953	11	6	0.833333	1.645105	17.15649	11.44429	11.02047	8.112055	6.903182	4.680768	17.15649	11.44429	11.02047	8.112055	6.903182	4.680768	0.714854	0.440165	0.297851	0.180268	0.115053	0.074298	3.508041	195.77086	18.781065	8.131483	7.842593	6.363246	0.586161	0.319748	0.174151	0.106179	55.416668	0	0	3	24	26	16	17	3	2	0.666667	1.5	32	-15	0.666667	-1.875	0.125	408.86023	25.13673	383.72348	54.396797	78.747627	40.967651	0	17.356876	0	0	0	0	217.39127	43.075066	16.485821	0	0	0	77.219978	34.232605	111.93197	108.82753	17.087252	0	0	0	0	1,435
O1CCN(CC1)C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](C)C(C(OCc2ccccc2)=O)=C1C	BACE_1438	null	4.546682	631.78162	2.5618	6	3	14	46	3	3	5	125.02	102.335	173.6987	75.334	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	3	9	0	10	4	0	7	2	0	0	0	0	1	0	1	0	0	0	0	2	0	1	3	2	0	0	0	0	0	0	0	0	0	0	14.0852	22.5434	0	38.365002	6.9144	0	14.4268	5.3754	0	0	0	0	5.4241	0	6.5287	0	0	0	0	8.3532	0	18.2745	57.270699	17.6416	0	0	0	0	0	0	0	0	0	0	4.6951	2.5048	0	3.8365	1.7286	0	2.061	2.6877	0	0	0	0	5.4241	0	6.5287	0	0	0	0	4.1766	0	18.2745	19.0902	8.8208	0	0	0	0	0	0	0	0	0	0	238	593	279	568	74	33.114716	1.916667	2.054197	0.173776	7,798	7.534299	39.727203	30	3.110307	0.186248	9,150.3291	219.42662	266.91418	100	33,561	51,471	63.52552	15	35,485	82,806	339.04349	223	5,338	258	61.314495	7.258129	2.198724	1,315	612	13.304348	2.043478	27.114204	16.343536	12.506753	9.321695	6.572515	3.583207	0.589439	0.326871	0.181257	0.103574	0.057654	0.02986	6,865.8335	497.25348	4.822268	3,888	0.980612	8	5.166667	3.659722	2.995	2.229167	1.53805	1.341978	1.049147	0.68	0.51668	0.16	0.078283	0.049456	0.039408	0.027865	0.017679	0.014587	0.011281	0.007727	0.006624	0.406285	41,058	113.6134	219.42662	139.53192	25	37	152	0	0	0	0	116	0	0	0	0	0	0	0	0	0	0	6,715.3037	6,722.7451	6,716.7808	9,023.8477	9,594.6484	1.525585	1.523871	1.525251	1.140104	1.072995	17	9	0.888889	1.316501	32.630817	22.223255	19.776464	16.59623	13.680931	8.703362	32.630817	22.223255	19.776464	16.021315	13.680931	8.620028	0.709366	0.444465	0.286615	0.184153	0.120008	0.072437	5.235745	491.60666	37.259998	20	15.202337	16.200001	0.580047	0.344453	0.184456	0.099067	103.83334	1	0	4	46	50	27	27	5	5	1	1	49	-22	0.586957	-1.62963	0.185185	831.54761	6.230293	825.31732	94.226761	112.40179	130.45114	19.958273	5.29251	0	0	0	0	469.21713	38.175629	54.262268	7.48396	0	0	96.105698	34.479866	253.21053	271.10065	20.13299	0	23.859961	8.072289	24.663788	1,438
O(C(C)C)C(=O)CN1C(C)=C(C(=O)C)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C	BACE_1439	null	4.533133	512.66089	2.1932	5	3	13	37	3	3	3	112.55	85.000999	141.1133	59.361	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	6	4	0	5	5	0	7	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	0	0	0	0	26.7822	11.0186	0	19.789499	8.4933	0	14.4898	2.9325	0	0	0	0	5.3851	0	6.4071	0	0	0	0	4.0779	0	17.937201	54.135101	8.6749	0	0	0	0	0	0	0	0	0	0	4.4637	2.7546	0	3.9579	1.6987	0	2.07	2.9325	0	0	0	0	5.3851	0	6.4071	0	0	0	0	4.0779	0	17.937201	18.045	8.6749	0	0	0	0	0	0	0	0	0	0	188	463	219	444	59	24.391485	1.748032	1.933302	0.202479	4,331	6.503003	33.263206	23	2.93675	0.200991	329,722.75	160.16341	201.05586	80.5	17,887	27,507	41.630386	14	17,964	42,066	234.10811	159	2,779	165	51.121819	6.791387	2.098238	903	437	11.810811	1.728269	22.913807	13.247614	10.546663	7.265519	5.388061	2.942089	0.619292	0.339682	0.191758	0.105297	0.06054	0.031299	3,904.6667	178.54387	4.785477	108	1.019047	8.5	4.277778	3.784722	2.652778	1.847222	1.292336	0.873228	0.876307	0.43	0.339249	0.217949	0.082265	0.064148	0.040812	0.029321	0.019581	0.013231	0.014366	0.007288	0.007539	0.48896	20,084	87.352257	160.16341	109.4596	20.75	16	87	0	0	0	0	70	0	0	0	0	0	0	0	0	0	0	3,743.4285	3,747.5583	3,744.2056	4,950.3457	5,254.4224	2.02345	2.021191	2.02304	1.544994	1.457791	15	8	0.875	1.753289	27.275291	17.488979	16.321159	12.403751	10.73252	6.649169	27.275291	17.488979	16.321159	11.828836	10.73252	6.565836	0.73717	0.448435	0.296748	0.179225	0.12059	0.0706	4.420066	353.24625	31.526627	16.309172	11.955185	13.896572	0.587227	0.336569	0.18411	0.094846	86.5	1	0	2	37	39	15	15	3	3	1	1	27	-12	0.405405	-1.6	0.2	717.9068	6.230293	711.67651	91.985321	75.155159	112.75544	19.958273	2.646255	0	0	0	0	415.40637	28.171394	54.262268	6.779002	0	0	53.205711	62.465744	295.07498	145.91164	23.1315	0	15.87979	8.360995	24.663788	1,439
Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]2C)Cc2ccccc2)ccc1	BACE_1440	null	4.533133	551.64893	3.4685	5	3	13	40	3	3	3	107.97	100.335	154.47079	65.240997	1	1	1	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	5	3	1	9	4	0	6	3	0	0	0	0	0	0	2	0	0	0	0	1	0	1	3	1	0	0	0	1	0	0	0	0	0	0	21.4373	6.1553	3.8165	31.3801	4.4797	0	10.474	5.3419	0	0	0	0	0	0	11.7649	0	0	0	0	3.7362	0	17.343	52.690601	8.4438	0	0	0	17.1481	0	0	0	0	0	0	4.2875	2.0518	3.8165	3.4867	1.1199	0	1.7457	1.7806	0	0	0	0	0	0	5.8825	0	0	0	0	3.7362	0	17.343	17.563499	8.4438	0	0	0	17.1481	0	0	0	0	0	0	200	562	229	518	62	26.470926	1.764706	1.938226	0.194364	5,577	7.15	35.677937	23	3.077167	0.204966	368,678.84	175.99922	224.3732	88	22,921	38,754	48.657501	14	23,028	65,331	278.85001	191	3,514	194	62.297512	6.679187	2.367039	1,093	531	13.275	1.83875	23.60961	13.376706	10.256189	6.742459	4.784586	2.537732	0.59024	0.318493	0.176831	0.094964	0.053162	0.027887	4,992.8335	211.58928	5.394705	216	0.955479	9.5	4.222222	3.5	2.608889	1.770833	1.222857	0.892361	0.879315	0.48	0.404653	0.22619	0.072797	0.056452	0.040764	0.028108	0.018252	0.012933	0.013323	0.007059	0.006977	0.475878	28,348	94.29258	175.99922	119.16104	23	16	87	0	24	0	0	70	0	61	0	0	0	0	0	0	0	0	4,746.875	4,753.0273	4,746.5088	6,327.8384	6,741.6978	1.9863	1.983781	1.986288	1.505345	1.415966	17	9	0.888889	1.700959	29.396612	18.955305	17.574902	13.203025	11.17122	6.863571	29.396612	18.955305	17.574902	13.203025	11.17122	6.863571	0.734915	0.451317	0.303016	0.185958	0.124125	0.075424	4.677269	385.44595	34.431644	16.697676	13.860325	14.373212	0.582351	0.325088	0.174606	0.090545	100.33334	0	0	3	40	42	18	18	3	3	1	1	33	-15	0.45	-1.666667	0.166667	723.2973	0	723.2973	86.044731	104.49349	104.90652	15.508912	2.646255	10.364537	0	0	17.775217	381.55762	26.390463	67.820267	17.775217	0	0	61.785709	86.773636	239.87994	167.226	25.751898	5.653355	15.87979	8.360995	0	1,440
Brc1ccc(cc1)COC(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1	BACE_1441	null	4.530178	402.26181	1.41	3	2	4	25	0	2	4	72.010002	57.834999	94.413696	44.443001	0	1	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	1	0	3	0	8	1	0	2	4	0	1	0	0	1	0	1	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	1	0	6.1172	0	27.0728	1.0889	0	2.1009	8.2881	0	0.5605	0	0	4.2858	0	4.7339	0	0	0	0	0	0	0	31.6703	7.9167	0	0	0	0	0	0	0	0	0	4	0	2.0391	0	3.3841	1.0889	0	1.0504	2.072	0	0.5605	0	0	4.2858	0	4.7339	0	0	0	0	0	0	0	15.8351	7.9167	0	0	0	0	0	0	0	0	0	4	138	338.06723	167	339.03705	41	18.780642	1.986755	2.119596	0.230752	1,601	5.336667	24.331804	22	2.862683	0.254351	61.991936	92.113739	120.8047	53.75	7,145	11,129.111	21.775999	9	7,580	18,033.852	128.08	93	877	104	28.053265	5.547021	1.933357	600	271	10.84	1.632	13.497533	8.237912	6.566435	5.041787	3.227878	2.342029	0.539901	0.294211	0.160157	0.088452	0.047469	0.026614	1,236.823	121.74796	4.588402	870	0.882634	6	4	2.111111	1.322222	0.924167	0.416417	0.243977	0.255244	0.155008	0.088875	0.214286	0.097561	0.051491	0.038889	0.033006	0.016016	0.01109	0.012762	0.008158	0.005228	0.483258	6,623	57.404217	92.113739	83.789825	12.625	4	24	0	0	0	21	14	0	0	0	26	0	0	0	0	0	0	1,321.1143	1,338.1489	1,320.8602	1,748.978	1,832.3813	1.554843	1.541333	1.554949	1.182134	1.128639	14	7	1	1.306183	18.440947	12.659504	12.02085	10.455858	7.722394	6.428966	17.440947	12.082154	11.204353	9.878509	7.389061	5.431114	0.697638	0.431506	0.273277	0.173307	0.108663	0.06963	3.733193	213.54355	19.111341	8.027283	7.366333	6.136486	0.593143	0.356086	0.188807	0.112708	57.833332	0	2	2	25	28	19	22	4	1	0.25	4	43	-21	0.76	-2.210526	0.052632	387.35101	15.337919	372.01309	8.65314	68.786713	85.458618	23.308952	2.646255	0.383005	0	4.684363	0	193.42995	11.532897	35.876671	6.521303	0	0	73.530594	31.032503	31.431614	142.94063	13.159866	0.319971	7.98017	0	33.024784	1,441
O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](CCC)C(=C1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1	BACE_1442	null	4.528709	617.7981	3.657	5	4	17	45	4	4	4	124.58	100.167	170.87691	75.471001	1	1	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	4	6	2	10	6	0	5	2	0	0	0	0	1	0	2	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	0	0	0	0	18.6682	17.039801	8.1673	39.374599	10.0958	0	9.2052	5.7106	0	0	0	0	5.4394	0	12.6514	0	0	0	0	3.8942	0	18.289	56.7024	8.7419	0	0	0	0	0	0	0	0	0	0	4.6671	2.84	4.0836	3.9375	1.6826	0	1.841	2.8553	0	0	0	0	5.4394	0	6.3257	0	0	0	0	3.8942	0	18.289	18.900801	8.7419	0	0	0	0	0	0	0	0	0	0	226	541	259	526	67	31.322958	1.862069	2.005846	0.178677	7,411	7.485858	39.033688	26	3.11164	0.188636	42,074.875	209.58443	259.84982	97	31,092	46,886	60.163952	14	32,017	72,204	329.37778	216	5,102	243	56.391418	7.157349	2.128147	1,253	596	13.244445	2.027654	26.946823	16.247538	12.472784	8.320252	5.914271	3.610418	0.598818	0.33849	0.191889	0.104003	0.057983	0.032526	6,669.6665	373.88449	4.941483	648	1.015471	9.5	4.5	3.222222	2.501667	2.118056	1.335601	1.098923	1.01211	0.546258	0.48464	0.197917	0.072581	0.048093	0.034269	0.026476	0.0159	0.012631	0.011122	0.00607	0.006294	0.425058	38,581	108.27509	209.58443	134.8385	24.5	36	118	0	0	0	0	70	0	0	0	0	0	0	0	0	0	0	6,476.8569	6,483.6538	6,478.0688	8,347.8867	8,828.6055	1.714945	1.713131	1.714629	1.339461	1.268076	17	9	0.888889	1.503993	32.346359	21.638269	19.387266	14.851706	12.363217	8.383343	32.346359	21.638269	19.387266	14.276791	12.363217	8.300009	0.718808	0.450797	0.298266	0.185413	0.121208	0.075455	5.114392	462.98523	37.8125	21.164412	17.290266	17.783985	0.571878	0.322109	0.177311	0.099401	101.66666	1	0	3	45	48	21	21	4	4	1	1	38	-17	0.466667	-1.619048	0.190476	848.01355	6.230293	841.78326	110.05749	102.43847	130.48277	19.958273	5.29251	0	0	0	0	479.78403	28.171394	61.041267	6.779002	0	0	100.55506	55.73877	273.48007	238.13791	27.514008	0	23.571255	8.360995	24.663788	1,442
s1c(nnc1C([NH3+])(Cc1ccccc1)C)-c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1	BACE_1443	null	4.524329	568.70581	2.8251	4	2	9	39	0	3	4	156.52	96.335999	152.51961	71.350998	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	1	1	0	0	1	0	0	0	0	1	0	1	0	1	0	0	4	1	0	12	1	0	1	8	0	1	1	0	0	0	1	0	0	0	2	1	0	0	3	0	0	0	0	1	0	1	0	1	0	0	15.8871	2.5309	0	40.872002	1.0802	0	0.861	14.3875	0	0.9788	8.3062	0	0	0	5.3029	0	0	0	12.2926	2.8985	0	0	49.082298	0	0	0	0	16.364799	0	2.5927	0	-2.8601	0	0	3.9718	2.5309	0	3.406	1.0802	0	0.861	1.7984	0	0.9788	8.3062	0	0	0	5.3029	0	0	0	6.1463	2.8985	0	0	16.3608	0	0	0	0	16.364799	0	2.5927	0	-2.8601	0	0	208	537.46814	242	467.10257	62	26.640825	1.8	1.980003	0.193743	5,311	7.167341	35.130203	29	3.238005	0.213526	107,067.23	171.71271	217.79297	83.666664	22,463	36,414.563	49.086128	15	23,197	60,534.461	272.35898	187	3,329	216	54.234699	6.28435	5.310809	1,175	555	14.230769	2.106509	22.479473	12.899536	10.618241	6.825362	4.15668	2.368136	0.576397	0.307132	0.171262	0.089807	0.046704	0.022771	4,428	285.02756	5.181309	1,080	0.921395	11.5	5.777778	2.652778	2.771667	2.034722	1.189478	0.980974	0.8292	0.515941	0.40333	0.27381	0.09319	0.042787	0.046194	0.033356	0.0183	0.01635	0.014807	0.009213	0.00761	0.548006	27,690	93.98336	171.71271	127.61755	21.222221	54	97	47	57	0	0	16	28	34	0	0	6	24	0	0	0	0	3,895.7861	4,219.6431	3,894.647	4,964.6211	4,949.7681	1.904668	1.756948	1.905021	1.505928	1.514476	19	10	0.9	1.394273	28.975222	19.632942	20.356188	15.829313	11.229222	8.580802	28.371668	18.330355	18.319065	14.087732	10.231268	7.000992	0.727479	0.436437	0.295469	0.185365	0.114958	0.070717	4.667049	385.25241	32.846653	14.150146	13.414077	11.917562	0.603419	0.335428	0.159162	0.090737	95.888885	0	1	3	39	42	23	23	4	4	1	1	42	-19	0.589744	-1.652174	0.173913	640.7179	7.06141	633.65649	59.474869	97.65374	136.40057	0	9.606385	10.364537	0	0	17.775217	309.44257	7.06141	17.938335	24.554218	33.175568	23.060047	75.995041	68.803947	179.20445	148.94417	19.04311	-1.749549	7.691464	0	36.995682	1,443
s1cccc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1	BACE_1444	null	4.522879	423.5397	2.6035	2	3	8	29	0	2	3	94.18	72.084	108.0506	49.931999	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	7	0	6	2	0	1	4	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	2	0	1	0	0	0	0	3.7361	21.763	0	19.774401	2.3083	0	1.2813	5.8042	0	1.8211	0	0	5.3926	0	5.6185	0	0	0	0	0	0	17.3032	15.9725	0	0	0	0	33.887798	0	3.2402	0	0	0	0	3.7361	3.109	0	3.2957	1.1542	0	1.2813	1.451	0	1.8211	0	0	5.3926	0	5.6185	0	0	0	0	0	0	17.3032	15.9725	0	0	0	0	16.943899	0	3.2402	0	0	0	0	148	381.44446	170	328.66666	42	20.166935	1.860963	2.004534	0.222679	2,319	5.711823	27.345739	19	2.618819	0.226915	821.40674	111.66057	146.68007	64	9,804	15,914	24.756243	9	9,978	25,501.334	159.93103	112	1,390	92	42.710232	5.545598	2.331962	602	286	9.862069	1.422117	16.665539	10.163595	7.990113	5.738837	4.176211	2.543759	0.574674	0.327858	0.185817	0.10828	0.065253	0.036339	2,072.6667	120.06417	4.95361	180	0.983574	7.5	3.111111	2.090278	1.410556	1.073333	0.683991	0.605903	0.349726	0.233742	0.224373	0.241935	0.072351	0.049769	0.032058	0.025556	0.016683	0.015536	0.009452	0.00754	0.007737	0.47088	9,647	65.51062	111.66057	91.522903	16.444445	4	14	10	28	0	0	5	15	30	0	0	0	22	0	0	4	0	2,000.8096	2,032.2775	1,999.114	2,516.4465	2,644.0095	1.832744	1.805867	1.83379	1.476559	1.411409	12	6	1	1.596281	21.208714	14.330771	13.396692	10.379081	8.159899	6.237266	20.85516	13.876648	12.829179	9.65922	7.730513	5.069125	0.719143	0.447634	0.298353	0.182249	0.120789	0.077987	3.939248	247.76576	24.033241	11.307425	10.997787	9.370831	0.578229	0.321857	0.179655	0.098105	72.083336	0	1	2	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	522.92767	1.780932	521.14673	53.039043	54.002094	79.568642	7.378686	2.646255	11.360349	1.444944	0	35.550434	277.93723	18.41943	24.717337	35.550434	0	15.935058	13.02936	48.827984	203.42349	98.890205	23.302103	7.98017	8.188327	0	24.663788	1,444
[NH+]=1[C@@](C=2N(CCCN=2)C=1N)(c1cc(ccc1)C(C)(C)C)c1ccccc1	BACE_1448	null	4.519993	347.47659	2.2251	1	0	3	26	1	1	4	55.59	48.334999	103.5512	48.441002	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	3	0	9	0	0	2	3	0	2	0	1	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.2757	8.5188	0	37.445499	0	0	5.6158	9.3862	0	3.2249	0	10.62	0	0	0	0	0	7.5878	0	4.2755	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.0919	2.8396	0	4.1606	0	0	2.8079	3.1287	0	1.6124	0	10.62	0	0	0	0	0	7.5878	0	4.2755	0	0	0	0	0	0	0	0	0	0	0	0	0	0	146	283	179	334	48	19.068323	1.925926	2.082142	0.229004	1,427	4.390769	23.913719	24	2.218815	0.190955	169.29559	104.85714	121.64779	54	6,252	8,783	18.366863	10	6,426	12,348	109.76923	70	1,034	74	15.31825	2.414125	1.784699	409	190	7.307693	1.023669	15.78925	9.324002	8.167589	5.367262	3.840611	2.474134	0.607279	0.321517	0.185627	0.086569	0.045722	0.02379	1,079.5632	102.39581	2.449117	1,044	0.964552	6.5	4.222222	3.173611	1.606667	1.181111	0.866984	0.712727	0.181406	0.09375	0	0.224138	0.09596	0.066117	0.032133	0.023622	0.019704	0.020963	0.00907	0.015625	0	0.507332	4,565	63.998413	104.85714	76.220192	12.5	15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,165.9048	1,166.5753	1,166.0045	1,316.3486	1,357.9333	2.040611	2.039422	2.040434	1.811389	1.75864	9	5	0.8	1.667144	18.363596	12.426505	12.109997	9.940466	8.47292	6.255328	18.363596	12.426505	12.109997	9.940466	8.47292	6.055344	0.706292	0.4285	0.275227	0.16033	0.100868	0.061165	3.501163	244.98769	19.322235	7.438016	5.75	5.527658	0.597461	0.356224	0.204191	0.123657	50.833332	0	1	3	26	29	21	23	4	2	0.5	2	44	-21	0.807692	-2	0.095238	458.38785	5.244615	453.14322	66.83419	63.565113	39.743713	0	17.645584	0	0	0	0	270.59924	0	9.706819	18.09766	0.447259	0	99.557152	8.127214	160.662	118.77429	20.071724	7.340097	0	-6.106466	21.710098	1,448
O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(C=C(C(OC(C)(C)C)=O)[C@H]2CCC)CC(OC(C)C)=O)Cc2ccccc2)ccc1	BACE_1449	null	4.517127	635.79022	4.8417	7	3	18	46	3	3	3	126.43	107.918	179.12289	75.780998	1	1	1	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	7	5	2	9	4	0	5	3	0	1	0	0	0	0	2	0	0	0	0	1	0	1	3	3	0	0	0	0	0	0	0	0	0	0	31.570499	12.4265	7.9258	34.521702	4.995	0	8.3105	7.3772	0	0.9706	0	0	0	0	12.5895	0	0	0	0	3.7826	0	18.086201	55.868401	26.188999	0	0	0	0	0	0	0	0	0	0	4.5101	2.4853	3.9629	3.8357	1.2487	0	1.6621	2.4591	0	0.9706	0	0	0	0	6.2947	0	0	0	0	3.7826	0	18.086201	18.622801	8.7297	0	0	0	0	0	0	0	0	0	0	228	604	257	572	68	30.224344	1.763578	1.929095	0.181895	7,956	7.686956	39.709087	25	3.169286	0.189987	2,088,978.1	215.28021	267.91711	100.5	32,353	51,740	61.304348	15	32,290	81,975	345.91306	232	5,240	274	63.606121	7.159034	2.317441	1,326	650	14.130435	1.924386	28.039705	15.819616	12.672865	7.178049	5.131811	3.077493	0.609559	0.329575	0.192013	0.093221	0.051318	0.028762	7,203	266.27194	5.493345	216	0.988726	12	4.222222	3.5625	2.817778	2.229167	1.571429	1.326389	1.011338	0.6	0.619631	0.25	0.063973	0.05239	0.03757	0.027865	0.018487	0.015073	0.011363	0.006818	0.007745	0.483539	42,644	110.39616	215.28021	137.20728	26.25	16	131	0	0	0	0	176	0	0	0	0	0	0	0	0	0	0	6,847.9585	6,855.2017	6,849.4951	9,265.2764	9,850.0107	2.076978	2.074763	2.076528	1.556302	1.466742	18	9	1	1.797419	33.854797	21.788246	20.404503	14.277638	12.216697	8.146863	33.854797	21.788246	20.404503	14.277638	12.216697	8.146863	0.735974	0.453922	0.309159	0.185424	0.122167	0.076139	5.030809	469.18521	40.429688	20	18.00346	17.578125	0.575233	0.306793	0.169598	0.094824	107.91666	0	0	3	46	48	18	18	3	3	1	1	33	-15	0.391304	-1.666667	0.166667	880.69299	0	880.69299	129.4283	88.983025	112.97881	35.012844	2.646255	9.749552	0	0	0	501.8942	45.894394	61.041267	6.779002	0	0	66.235069	99.443954	331.93051	214.32912	22.726568	0	15.87979	16.433283	0	1,449
O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(C=C(C(=O)N[C@H](C)c3ccccc3)[C@H]2CCC)CC(OC(C)C)=O)Cc2ccccc2)ccc1	BACE_1450	null	4.505846	682.84821	5.2241	6	4	18	50	4	4	4	129.23	114.668	196.2997	85.749001	1	1	1	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	5	5	2	14	5	0	5	4	0	0	0	0	0	0	3	0	0	0	0	1	0	1	3	2	0	0	0	0	0	0	0	0	0	0	22.370701	12.5143	8.0589	53.866699	6.5091	0	8.8356	10.1106	0	0	0	0	0	0	18.7442	0	0	0	0	3.8419	0	18.1922	56.873001	16.8678	0	0	0	0	0	0	0	0	0	0	4.4741	2.5029	4.0295	3.8476	1.3018	0	1.7671	2.5276	0	0	0	0	0	0	6.2481	0	0	0	0	3.8419	0	18.1922	18.957701	8.4339	0	0	0	0	0	0	0	0	0	0	248	636	283	615	76	34.501011	1.851852	1.993756	0.170249	10,025	8.183674	42.518192	27	3.304822	0.186134	164,652.91	242.22899	298.56613	108	41,687	65,863	72.800003	15	42,689	105,931	401	265	6,800	318	62.399582	7.337894	2.318214	1,605	769	15.38	2.1152	29.595558	17.226751	12.776806	8.452825	5.921723	3.45396	0.591911	0.325033	0.179955	0.096055	0.052873	0.029271	8,997.833	455.3959	5.728834	1,296	0.975099	10.5	4.666667	3.5	2.848889	2.270833	1.429388	1.243056	1.0645	0.645625	0.598918	0.198113	0.065728	0.046053	0.035611	0.026405	0.015708	0.012948	0.01054	0.006208	0.006304	0.417313	57,003	121.83733	242.22899	150.54497	27.5	36	156	0	0	0	0	131	0	0	0	0	0	0	0	0	0	0	8,658.9463	8,668.29	8,660.6338	11,267.903	11,935.05	1.732694	1.730815	1.732364	1.343352	1.270083	20	10	1	1.505346	36.045029	24.070122	21.250795	16.541428	13.756276	9.100152	36.045029	24.070122	21.250795	16.541428	13.756276	9.100152	0.720901	0.454153	0.299307	0.187971	0.122824	0.07712	5.416069	532.12823	42.737629	22.395555	18.747923	19.14266	0.568024	0.322019	0.176587	0.097895	114.66666	0	0	4	50	53	24	24	4	4	1	1	44	-20	0.48	-1.666667	0.166667	916.52881	0	916.52881	115.91582	136.75847	122.63384	25.260878	5.29251	9.749552	0	0	0	500.91776	36.142429	67.820267	6.779002	0	0	109.13506	81.47876	266.50583	286.62762	30.107586	0	23.571255	8.360995	0	1,450
s1cc(nc1N)C(Cc1ccccc1)c1ccc(OC)cc1	BACE_1452	null	4.49485	310.4133	3.8145	2	1	5	22	0	1	3	76.379997	45.500999	91.599503	44.220001	1	1	0	1	1	0	0	1	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	1	0	10	1	0	0	5	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	3.6503	2.545	0	36.579601	1.5255	0	0	11.0774	0	0	0	8.7741	0	0	0	0	0	0	6.1134	0	0	0	0	7.5615	0	0	0	0	0	2.3931	0	0	0	0	3.6503	2.545	0	3.658	1.5255	0	0	2.2155	0	0	0	8.7741	0	0	0	0	0	0	6.1134	0	0	0	0	7.5615	0	0	0	0	0	2.3931	0	0	0	0	112	254.44444	129	262.66666	30	16.295734	2	2.097435	0.247721	1,066	4.614718	21.486828	15	2.494919	0.242192	27.202942	75.429001	100.1292	46	4,621	7,035	16.727272	6	4,717	10,730.667	96.909088	63	746	80	11.515867	1.820914	1.13717	398	187	8.5	1.227273	12.39902	7.147965	5.126077	3.697554	2.434528	1.450321	0.563592	0.297832	0.16019	0.090184	0.050719	0.025899	851.86664	64.38163	2.748961	180	0.893496	4	2	1.034722	1.018333	0.604444	0.384671	0.309914	0.195019	0.090316	0.02061	0.166667	0.0625	0.034491	0.036369	0.019498	0.012409	0.012397	0.012189	0.010035	0.005153	0.366554	3,663	47.634705	75.429001	70.903625	10.944445	2	16	4	0	0	0	0	8	0	0	0	0	0	0	0	0	0	837.19049	846.71808	837.25903	966.3988	988.84692	2.017903	1.99584	2.01777	1.794705	1.763842	11	6	0.833333	1.601908	15.71715	11.212476	9.908088	8.34384	6.116283	4.785896	15.363597	10.758351	9.27095	7.745379	5.770761	3.777554	0.698345	0.448265	0.289717	0.188912	0.120224	0.07407	3.457841	169.60385	17.327156	8.554201	8.809325	6.737271	0.566721	0.327571	0.17559	0.103495	45.5	0	1	2	22	24	17	17	3	3	1	1	31	-14	0.772727	-1.647059	0.176471	362.07013	0	362.07013	14.880886	90.073021	40.27565	17.130651	11.11746	5.065188	4.988153	0	0	178.53912	9.751966	12.853045	9.441768	0	15.935058	60.059982	26.616829	50.967575	150.54723	20.071724	5.82495	0	0	0	1,452
O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(=C1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1	BACE_1453	null	4.484126	589.74487	2.7446	5	4	15	43	4	4	4	124.58	97.167	161.6749	71.801003	1	1	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	4	4	2	10	6	0	5	2	0	0	0	0	1	0	2	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	0	0	0	0	18.108801	10.794	7.7577	38.737598	9.6078	0	8.3765	5.5762	0	0	0	0	5.3735	0	12.2359	0	0	0	0	3.7405	0	17.990999	54.961102	8.5808	0	0	0	0	0	0	0	0	0	0	4.5272	2.6985	3.8788	3.8738	1.6013	0	1.6753	2.7881	0	0	0	0	5.3735	0	6.1179	0	0	0	0	3.7405	0	17.990999	18.3204	8.5808	0	0	0	0	0	0	0	0	0	0	218	533	250	517	64	29.936663	1.856115	2.006118	0.182767	6,755	7.48062	37.854336	26	3.10999	0.198366	38,017.977	194.59561	246.27544	93	28,483	43,568	57.911304	14	29,455	68,322	314.18604	209	4,523	229	54.457527	6.88253	2.13684	1,209	573	13.325582	2.03894	25.53261	15.209533	11.85321	7.925083	5.435047	3.174273	0.593782	0.330642	0.188146	0.102923	0.056615	0.031428	6,064.6665	355.26062	5.143029	648	0.991926	9.5	4.5	3.222222	2.301667	1.916667	1.254785	1.005173	0.962727	0.496258	0.422708	0.206522	0.075	0.050347	0.034353	0.026995	0.01651	0.012724	0.012186	0.006445	0.006503	0.441083	35,463	102.22653	194.59561	128.61047	23.5	36	118	0	0	0	0	70	0	0	0	0	0	0	0	0	0	0	5,867.1787	5,873.646	5,868.332	7,647.8384	8,105.3096	1.657157	1.65531	1.656835	1.279257	1.208329	17	9	0.888889	1.444658	30.932146	20.600264	18.793854	14.480503	11.873897	7.649333	30.932146	20.600264	18.793854	13.905588	11.873897	7.566	0.719352	0.447832	0.298315	0.187913	0.123686	0.07566	5.041645	430.54071	35.846882	19.611666	16.40625	16.349234	0.579402	0.325405	0.172359	0.091997	98.666664	1	0	3	43	46	21	21	4	4	1	1	38	-17	0.488372	-1.619048	0.190476	795.28503	6.230293	789.05475	101.15876	102.43847	130.48277	19.958273	5.29251	0	0	0	0	435.95425	28.171394	61.041267	6.779002	0	0	96.105698	51.289406	229.65031	238.13791	27.514008	0	23.571255	8.360995	24.663788	1,453
O(C(C)C)C(=O)CN1C(C)=C(C(=O)C)[C@@H](CCC)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C	BACE_1454	null	4.480172	540.71399	3.1056	5	3	15	39	3	3	3	112.55	88.000999	150.31531	63.030998	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	6	6	0	5	5	0	7	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	0	0	0	0	27.651501	17.424601	0	20.080999	8.9175	0	15.6319	2.9931	0	0	0	0	5.4509	0	6.6149	0	0	0	0	4.2316	0	18.2353	55.876301	8.8359	0	0	0	0	0	0	0	0	0	0	4.6086	2.9041	0	4.0162	1.7835	0	2.2331	2.9931	0	0	0	0	5.4509	0	6.6149	0	0	0	0	4.2316	0	18.2353	18.625401	8.8359	0	0	0	0	0	0	0	0	0	0	196	471	228	453	62	25.777781	1.759399	1.936667	0.19696	4,873	6.576248	34.553326	23	2.917743	0.191697	363,152.41	173.95497	214.45641	84.5	20,024	30,223	44.299801	14	20,042	45,220	249.89743	166	3,272	179	52.968128	7.066206	2.089545	947	460	11.794871	1.667324	24.32802	14.285619	11.166237	7.673767	5.745116	3.548983	0.623795	0.34843	0.195899	0.10658	0.060475	0.033481	4,402	191.21628	4.630966	108	1.045289	8.5	4.277778	3.784722	3.092778	2.215278	1.332336	0.935728	0.92569	0.47	0.380571	0.207317	0.079218	0.061044	0.04356	0.029936	0.017764	0.013179	0.013416	0.006912	0.007048	0.472347	22,614	93.204933	173.95497	115.68763	21.75	16	87	0	0	0	0	70	0	0	0	0	0	0	0	0	0	0	4,240.8213	4,245.3223	4,241.6631	5,547.4199	5,877.3184	2.089312	2.087035	2.088901	1.607601	1.518946	15	8	0.875	1.820147	28.689505	18.526983	16.914572	12.800291	11.063972	7.587733	28.689505	18.526983	16.914572	12.225376	11.063972	7.5044	0.735628	0.451878	0.296747	0.177179	0.116463	0.07147	4.515732	382.9903	33.501488	17.840193	12.811654	15.324948	0.578144	0.332047	0.188884	0.10603	89.5	1	0	2	39	41	15	15	3	3	1	1	27	-12	0.384615	-1.6	0.2	770.63531	6.230293	764.40503	100.88405	75.155159	112.75544	19.958273	2.646255	0	0	0	0	459.23615	28.171394	61.041267	0	0	0	57.655075	69.569946	336.24991	143.25679	20.13299	5.653355	15.87979	8.360995	24.663788	1,454
O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cc(ccc1)C#N	BACE_1455	null	4.468521	317.3844	4.158	3	0	2	24	0	2	4	71.400002	51.917999	92.532997	42.693001	0	1	0	1	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	4	0	8	1	1	1	4	0	1	0	1	0	0	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	11.75	0	28.332001	1.4515	3.0791	1.4561	8.6677	0	0.9001	0	9.2426	0	0	0	10.6685	0	6.83	0	0	0	0	0	8.279	0	0	0	0	0	0	0	0	0	0	0	2.9375	0	3.5415	1.4515	3.0791	1.4561	2.1669	0	0.9001	0	9.2426	0	0	0	10.6685	0	6.83	0	0	0	0	0	8.279	0	0	0	0	0	0	0	0	0	0	132	304	160	332	41	18.375175	2.042553	2.150354	0.233284	1,283	4.648551	22.876917	21	2.506867	0.225265	26.457514	89.710388	111.69249	50.5	5,726	9,105	16.909721	8	6,014	14,920	106.91666	76	742	82	18.858376	3.120454	1.60597	462	210	8.75	1.291667	13.404605	8.342533	6.499984	5.067052	3.802771	2.248763	0.558525	0.308983	0.166666	0.092128	0.052816	0.027094	950.12646	97.202728	3.357791	1,044	0.926948	5.5	3.111111	1.979167	1.160556	0.896111	0.406531	0.269133	0.186957	0.115941	0.069485	0.203704	0.079772	0.048272	0.030541	0.026356	0.014519	0.011214	0.009348	0.007729	0.008686	0.431455	4,507	56.155121	89.710388	72.096474	11.75	22	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,025.012	1,025.3323	1,025.0771	1,127.1624	1,152.208	1.823429	1.822903	1.823323	1.677773	1.646929	11	6	0.833333	1.459403	16.570704	11.709476	10.545435	9.268463	7.855749	5.720985	16.570704	11.709476	10.545435	9.268463	7.855749	5.465242	0.690446	0.433684	0.270396	0.168518	0.109108	0.070067	3.547055	208.98442	17.415638	7.318869	6.046401	5.310949	0.580853	0.357688	0.207183	0.118733	51.916668	0	1	3	24	27	21	22	4	3	0.75	1.333333	41	-19	0.875	-1.809524	0.142857	372.49481	0	372.49481	31.631405	63.103588	37.519062	9.751966	36.015522	0	0	0	0	194.47327	9.751966	12.853045	9.706819	18.28244	0	51.79871	41.197624	87.659538	116.95029	14.535334	0	9.75903	0	0	1,455
O(CC1CC1)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1456	null	4.467246	387.47421	5.6753	3	1	6	29	0	2	5	70.139999	59.667999	111.6183	52.729	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	1	3	0	9	3	0	1	6	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	3.6738	8.579001	0	33.805302	5.9417	0	0.9228	13.4877	0	0	0	9.1616	0	0	0	0	0	0	6.2789	0	2.7772	0	14.9073	8.7021	0	0	0	0	0	0	0	0	0	0	3.6738	2.8597	0	3.7561	1.9806	0	0.9228	2.2479	0	0	0	9.1616	0	0	0	0	0	0	6.2789	0	2.7772	0	14.9073	8.7021	0	0	0	0	0	0	0	0	0	0	162	368	195	396	45	22.481943	2.047059	2.171112	0.210903	2,649	6.524631	28.154432	26	3.124717	0.270235	176.73427	109.50224	150.40741	61.5	11,996	18,100	32.416172	11	13,121	29,440	182.68965	137	1,325	125	23.303795	4.985022	1.766404	855	381	13.137931	2.211653	16.544905	10.249249	8.289369	6.09795	4.153697	2.759004	0.570514	0.310583	0.172695	0.096793	0.052578	0.030319	1,998.6666	224.31413	5.198079	1,944	0.93175	6	3.722222	1.986111	1.533889	0.861389	0.480045	0.444444	0.286494	0.130949	0.15274	0.181818	0.088624	0.044136	0.040365	0.023927	0.015001	0.014815	0.010611	0.005693	0.008039	0.424992	13,362	65.838242	109.50224	87.287651	14.25	6	47	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	2,069.5476	2,070.4983	2,069.8064	2,485.3196	2,578.9163	1.347191	1.346653	1.347045	1.150645	1.114652	17	9	0.888889	1.055011	19.957455	14.08052	13.096877	11.246048	8.778005	6.212448	19.957455	14.08052	13.096877	10.232301	8.778005	6.038393	0.688188	0.426682	0.272852	0.179514	0.111114	0.068618	4.321906	255.60265	20.877869	11.571428	9.34716	8.330579	0.595649	0.355206	0.184409	0.104859	61.166668	2	0	3	29	33	24	24	5	5	1	1	43	-19	0.827586	-1.583333	0.208333	457.83603	4.449362	453.38666	23.262655	96.977127	47.451828	14.201327	6.257994	5.065188	4.988153	0	0	259.63174	9.751966	30.490465	9.441768	0	0	51.479984	33.967953	150.69499	135.6649	20.071724	9.368159	0	6.904104	0	1,456
O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cncnc1	BACE_1458	null	4.452225	294.35101	2.5004	4	0	2	22	0	2	4	73.389999	45.750999	83.4916	38.334999	0	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	4	0	7	1	0	1	3	0	1	0	1	0	0	0	0	0	1	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	11.763	0	23.734699	1.4597	0	1.4548	6.9135	0	0.9111	0	9.1877	0	0	0	0	0	6.7803	10.9767	0	0	0	0	8.2258	0	0	0	0	0	0	0	0	0	0	0	2.9407	0	3.3907	1.4597	0	1.4548	2.3045	0	0.9111	0	9.1877	0	0	0	0	0	6.7803	5.4884	0	0	0	0	8.2258	0	0	0	0	0	0	0	0	0	0	122	288	148	314	37	17.276564	2.112	2.193061	0.240587	990	4.285714	21.137342	20	2.430832	0.225939	10.677078	79.654366	98.598267	47	4,510	7,135	14.181818	7	4,792	11,672	90	63	594	66	16.889732	2.271646	1.575416	390	175	7.954546	1.14876	12.274468	7.657705	5.934529	4.635957	3.482629	2.045359	0.55793	0.306308	0.164848	0.090901	0.05198	0.026913	716.87354	79.597809	2.997176	1,044	0.918925	4.5	2.888889	1.791667	0.849444	0.778056	0.38449	0.16323	0.099033	0.0525	0.012346	0.18	0.080247	0.048423	0.024984	0.025935	0.01602	0.008161	0.006602	0.006563	0.006173	0.396936	3,219	51.054619	79.654366	67.151817	11	36	20	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	791.2262	791.63947	791.3042	912.50397	943.01898	1.849403	1.848523	1.849237	1.63047	1.584806	10	5	1	1.482662	14.993353	10.777623	9.742566	8.517572	7.329808	5.167497	14.993353	10.777623	9.742566	8.517572	7.329808	4.911754	0.681516	0.431105	0.270627	0.167011	0.1094	0.06918	3.409032	186.52342	15.5232	6.481482	5.551498	4.573333	0.580628	0.353987	0.209816	0.119944	45.75	0	1	3	22	25	21	22	4	3	0.75	1.333333	41	-19	0.954545	-1.809524	0.142857	344.20663	0	344.20663	31.631405	28.7836	71.24173	31.595757	16.265728	13.263793	0	0	0	151.42464	9.751966	12.853045	28.590353	0	0	34.638718	22.081303	111.45966	76.511292	38.561283	0	9.75903	0	0	1,458
O1C2COCCC2(N=C1N)c1cc(ccc1)-c1cc(OC)ccc1	BACE_1459	null	4.430626	324.37369	2.6394	4	0	3	24	0	2	4	66.07	50.917999	90.4562	42.115002	1	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	3	0	8	1	0	1	4	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	3.6674	6.7801	0	29.367599	1.1233	0	1.3413	9.3026	0	0.7463	0	9.1143	0	0	0	0	0	6.6854	0	0	0	0	0	23.985201	0	0	0	0	0	0	0	0	0	0	3.6674	2.26	0	3.6709	1.1233	0	1.3413	2.3257	0	0.7463	0	9.1143	0	0	0	0	0	6.6854	0	0	0	0	0	7.9951	0	0	0	0	0	0	0	0	0	0	132	332	160	342	41	18.375175	2.042553	2.150354	0.233284	1,283	4.648551	22.876917	21	2.506867	0.225265	26.457514	89.710388	111.69249	52	5,726	9,275	16.909721	8	6,014	15,506	106.91666	76	742	82	20.154182	2.187849	1.697212	462	210	8.75	1.291667	13.566781	8.058649	6.118465	4.767656	3.405173	1.963016	0.565283	0.298468	0.156884	0.086685	0.047294	0.023651	950.12646	97.202728	3.357791	1,044	0.895405	5.5	3.111111	1.979167	1.160556	0.896111	0.406531	0.269133	0.186957	0.115941	0.069485	0.203704	0.079772	0.048272	0.030541	0.026356	0.014519	0.011214	0.009348	0.007729	0.008686	0.431455	4,507	56.155121	89.710388	73.858276	12.5	2	31	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	1,017.9405	1,018.3824	1,018.0709	1,228.7209	1,275.2256	1.835326	1.834626	1.835129	1.571909	1.524581	11	6	0.833333	1.459403	16.570704	11.709476	10.545435	9.268463	7.855749	5.720985	16.570704	11.709476	10.545435	9.268463	7.855749	5.465242	0.690446	0.433684	0.270396	0.168518	0.109108	0.070067	3.547055	208.98444	17.415638	7.318869	6.046401	5.310949	0.580853	0.357688	0.207183	0.118733	50.916668	0	1	3	24	27	21	23	4	2	0.5	2	44	-21	0.875	-2	0.095238	384.09662	19.116322	364.98029	44.651508	45.943596	30.07596	38.620255	14.309401	5.065188	0	0	0	205.43069	29.508167	12.853045	9.706819	0	0	42.899986	32.298901	45.895157	185.65926	15.516247	0	9.75903	0	0	1,459
Clc1ccc(cc1)C1(CCCC1)c1nc(sc1)N	BACE_1460	null	4.420217	278.80029	3.9646	1	1	2	18	0	0	3	67.150002	36.862	77.043198	35.525002	0	1	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	4	0	5	0	0	0	4	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	12.0414	0	17.6679	0	0	0	8.3066	0	1.326	0	8.7538	0	0	0	0	0	0	6.1918	0	0	0	0	0	0	0	0	0	0	2.4455	0	0	7.4014	0	0	3.0103	0	3.5336	0	0	0	2.0767	0	1.326	0	8.7538	0	0	0	0	0	0	6.1918	0	0	0	0	0	0	0	0	0	0	2.4455	0	0	7.4014	0	98	176.04938	118	197.77777	27	13.405362	1.981651	2.105899	0.273125	561	3.666667	17.517628	16	2.176908	0.235249	18.734995	58.97897	74.012756	37.333332	2,504	3,349.2222	10.333333	6	2,524	4,386.1479	62.333332	41	384	50	11.105032	1.869206	1.195725	267	124	6.888889	0.91358	10.025955	6.181847	4.86709	3.866169	2.342181	1.934117	0.556997	0.309092	0.167831	0.096654	0.052048	0.031707	425.39999	38.930473	2.326701	150	0.927277	4.5	2.888889	1.055556	0.772222	0.563056	0.39356	0.133681	0.07635	0	0	0.225	0.099617	0.039095	0.028601	0.024481	0.026237	0.01671	0.02545	0	0	0.48519	1,576	39.505554	58.97897	60.644455	8.361111	2	0	4	0	16	0	0	0	0	0	0	0	0	8	0	0	0	437.25	452.59811	437.02817	491.96039	495.02133	2.202942	2.140992	2.203719	1.989895	1.979319	9	5	0.8	1.7405	13.441129	9.447943	9.057598	7.747204	5.311928	5.170531	12.587576	8.705144	8.012214	6.871232	4.77594	3.484556	0.69931	0.435257	0.276283	0.171781	0.106132	0.068325	2.984052	136.31	13.916999	5.752853	5.86969	4.447914	0.587963	0.35234	0.194899	0.114586	36.861111	0	2	1	18	20	16	16	3	3	1	1	29	-13	0.888889	-1.625	0.1875	293.71802	0	293.71802	17.797447	39.3396	40.27565	7.378686	8.471206	1.91697	4.988153	0	0	173.55029	0	12.853045	9.441768	0	15.935058	52.965794	28.704973	89.12175	58.798935	20.071724	5.82495	0	0	0	1,460
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2c(n(c1)CCCC)cccc2)Cc1ccccc1	BACE_1461	null	4.420217	500.6517	4.0006	3	3	13	37	0	2	4	80.099998	78.334999	144.37289	69.389	1	1	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	0	0	0	2	6	0	14	2	0	1	4	2	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	0	0	0	8.7381	17.5236	0	54.331902	2.7155	0	1.3969	10.1985	4.969	0	0	0	5.0989	0	6.1471	0	0	0	0	0	4.2391	17.7519	18.2092	8.0698	0	0	0	0	0	0	0	0	0	0	4.369	2.9206	0	3.8808	1.3578	0	1.3969	2.5496	2.4845	0	0	0	5.0989	0	6.1471	0	0	0	0	0	4.2391	17.7519	18.2092	8.0698	0	0	0	0	0	0	0	0	0	0	186	429	215	438	55	26.928509	1.964602	2.070515	0.192705	4,747	7.127628	33.839302	22	3.21085	0.222681	312.36356	155.03792	204.4474	78.5	20,223	30,297	45.2374	10	21,047	46,790	256.5946	171	3,167	205	29.63393	6.557032	2.052588	1,073	504	13.621622	2.010227	21.768518	13.14002	9.523927	6.787523	4.593957	2.881334	0.588338	0.328501	0.179697	0.09837	0.054047	0.030014	4,192.9653	283.93311	5.636744	1,044	0.985502	6	3.333333	2.576389	1.805556	1.083611	0.938912	0.591199	0.504937	0.286574	0.192944	0.15	0.062893	0.046843	0.034067	0.020067	0.017071	0.010749	0.009351	0.005511	0.003938	0.356552	24,368	85.620705	155.03792	112.25752	19.25	16	52	0	0	0	0	24	0	0	0	0	0	0	0	0	0	0	3,983.6191	3,987.5713	3,984.2874	5,008.7466	5,277.522	1.580948	1.579355	1.580686	1.26326	1.199741	18	9	1	1.332651	26.036959	18.084049	15.341928	12.845285	10.206201	7.309625	26.036959	18.084049	15.341928	12.845285	10.206201	7.072626	0.703702	0.452101	0.28947	0.186164	0.120073	0.077721	4.732412	345.56619	29.969999	15.699537	13.757356	12.716625	0.560843	0.328934	0.181864	0.106202	78.333336	0	1	3	37	40	21	23	4	2	0.5	2	44	-21	0.567568	-2	0.095238	671.16534	1.780932	669.3844	65.307335	128.17847	79.27993	20.673861	9.30547	5.065188	4.298225	0	0	359.05688	27.87048	17.938335	6.779002	0	0	100.55506	36.999935	171.07202	245.75246	23.654478	0	15.87979	0	24.663788	1,461
O(C(=O)C=1[C@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CC(=O)N(C)C)C=1C)C)Cc1ccccc1	BACE_1464	null	4.407823	589.74487	2.8741	5	3	14	43	3	3	4	115.79	96.834999	164.62421	71.801003	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	5	5	0	10	4	0	7	2	0	0	0	0	1	0	1	0	0	0	0	2	0	1	3	1	0	0	0	0	0	0	0	0	0	0	22.522699	12.9374	0	38.175598	6.8867	0	14.1052	5.3455	0	0	0	0	5.4046	0	6.4719	0	0	0	0	7.941	0	18.150101	55.967899	8.8247	0	0	0	0	0	0	0	0	0	0	4.5045	2.5875	0	3.8176	1.7217	0	2.015	2.6728	0	0	0	0	5.4046	0	6.4719	0	0	0	0	3.9705	0	18.150101	18.656	8.8247	0	0	0	0	0	0	0	0	0	0	220	543	257	526	69	29.648981	1.829787	1.992741	0.183652	6,523	7.223699	37.647274	27	3.122364	0.191595	111,581.79	198.60641	244.74251	93	27,514	42,223	56.766903	15	28,431	66,376	303.39536	201	4,403	237	55.350166	7.106858	2.200131	1,195	566	13.16279	2.034613	25.877529	15.028157	11.80176	8.456707	5.801184	3.341907	0.601803	0.326699	0.184403	0.103131	0.056874	0.030107	5,819	340.86975	4.968911	648	0.980097	8.5	5.166667	3.472222	2.963889	2.1875	1.455601	1.303784	0.884873	0.64125	0.504538	0.184783	0.084699	0.050322	0.041745	0.028783	0.017751	0.0159	0.010661	0.00855	0.007312	0.443194	33,194	104.33929	198.60641	128.73024	23.5	37	119	0	0	0	0	68	0	0	0	0	0	0	0	0	0	0	5,625.0356	5,630.7104	5,626.1992	7,449.4683	7,895.7051	1.733807	1.732053	1.733453	1.317003	1.243866	17	9	0.888889	1.50027	31.095284	20.561459	18.622393	15.279733	12.057444	7.988228	31.095284	20.561459	18.622393	14.704818	12.057444	7.904895	0.723146	0.446988	0.290975	0.186137	0.11821	0.071863	4.93848	440.86258	35.846882	18.973932	14.114682	15.817588	0.584745	0.343944	0.175549	0.096642	98.333336	1	0	3	43	46	21	21	4	4	1	1	38	-17	0.488372	-1.619048	0.190476	797.66669	6.230293	791.4364	92.264938	112.40179	120.44691	19.958273	5.29251	0	0	0	0	447.30228	28.171394	54.262268	7.48396	0	0	96.105698	59.11533	262.20267	213.59634	20.13299	0	23.859961	8.072289	24.663788	1,464
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1ccccc1C)N	BACE_1465	null	4.404504	331.41089	4.3457	2	1	3	25	0	2	4	60.91	53.834999	101.1661	47.361	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	2	1	0	9	2	0	1	6	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	7.9619	2.6013	0	33.480801	3.3403	0	0.9058	13.8999	0	0	0	9.0907	0	0	0	0	0	0	6.2215	0	2.7535	0	14.7657	0	0	0	0	0	0	0	0	0	0	0	3.9809	2.6013	0	3.7201	1.6701	0	0.9058	2.3166	0	0	0	9.0907	0	0	0	0	0	0	6.2215	0	2.7535	0	14.7657	0	0	0	0	0	0	0	0	0	0	0	138	312	167	343	41	18.610743	1.948052	2.10524	0.231803	1,666	5.553333	24.469624	22	2.843074	0.265832	212.03537	90.375572	121.84709	52.5	7,392	11,457	23.0912	10	7,809	18,422	133.28	99	857	81	18.809645	4.912451	1.761064	599	274	10.96	1.808	14.437985	8.537688	6.822078	5.121911	3.476854	2.18628	0.577519	0.304917	0.166392	0.093126	0.050389	0.028767	1,227	120.78103	4.38052	648	0.914752	5	3.666667	2.263889	1.458889	0.694444	0.498821	0.386302	0.25374	0.14125	0.09499	0.178571	0.096491	0.055217	0.044209	0.024802	0.021688	0.017559	0.012083	0.008828	0.006333	0.459448	7,193	56.228634	90.375572	74.146568	12.25	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,296.7142	1,297.2339	1,296.7976	1,423.6692	1,457.6675	1.600516	1.599952	1.600427	1.477966	1.448899	14	7	1	1.254587	17.551678	12.041714	11.209036	9.777133	7.643474	5.116512	17.551678	12.041714	11.209036	9.338301	7.643474	5.025791	0.702067	0.430061	0.273391	0.179583	0.110775	0.067916	3.779723	209.53711	18.367348	8.792244	6.910173	6.459608	0.597095	0.362737	0.188688	0.10265	53.833332	1	0	3	25	28	21	21	4	4	1	1	38	-17	0.84	-1.619048	0.190476	397.52704	0	397.52704	23.403706	96.977127	47.451828	0	8.904249	0	4.988153	0	0	215.80199	0	30.490465	9.441768	0	0	68.639977	21.983175	128.78011	101.84756	20.071724	9.368159	0	6.904104	0	1,465
S(=O)(=O)(N(Cc1ccccc1)C)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C	BACE_1466	null	4.387216	621.80988	2.9357	4	4	14	44	0	4	4	140.8	103.251	170.4337	78.57	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	2	8	0	14	4	0	2	4	0	0	0	0	1	0	2	0	0	0	0	1	0	1	4	0	0	0	0	0	0	0	0	1	0	0	8.8605	23.788401	0	50.924999	6.2639	0	3.0678	8.4283	0	0	0	0	5.0783	0	12.4426	0	0	0	0	3.3095	0	18.1243	71.860802	0	0	0	0	0	0	0	0	-3.0887	0	0	4.4303	2.9736	0	3.6375	1.566	0	1.5339	2.1071	0	0	0	0	5.0783	0	6.2213	0	0	0	0	3.3095	0	18.1243	17.9652	0	0	0	0	0	0	0	0	-3.0887	0	0	222	527.02368	254	434.23077	67	30.799709	1.879004	2.013739	0.180188	7,892	8.342495	39.219227	26	3.451734	0.220993	11,680.238	196.17764	257.87149	93.666664	33,434	50,025.617	63.157024	13	34,851	77,552.922	358.72726	246	4,960	276	62.858635	6.464912	5.723737	1,549	732	16.636364	2.454546	25.861036	15.928145	12.463618	8.886724	5.941854	3.24662	0.587751	0.338897	0.194744	0.11249	0.065295	0.035289	7,164.6665	410.46634	7.192869	1,296	1.01669	9.5	5.333334	2.8125	2.493333	1.916667	1.04	0.692708	0.747795	0.498125	0.38843	0.202128	0.083333	0.041978	0.040215	0.027381	0.014648	0.010657	0.011684	0.007547	0.006368	0.439571	47,652	103.63093	196.17764	139.30096	23.777779	43	131	27	0	0	0	78	27	0	0	0	0	0	0	0	0	0	6,365.8438	6,753.2129	6,366.6528	8,512.9912	8,685.3213	1.619773	1.525928	1.619571	1.214354	1.190659	22	11	1	1.308405	31.778522	21.917742	20.408712	16.923347	12.258872	8.198831	31.528522	21.129068	19.047506	15.57217	11.357888	7.304206	0.716557	0.449555	0.297617	0.197116	0.124812	0.079394	5.225085	431.46652	37.320831	18.886335	16.451988	16.019403	0.579681	0.333356	0.161355	0.089699	102.80556	0	0	4	44	47	24	24	4	4	1	1	44	-20	0.545455	-1.666667	0.166667	798.48901	1.780932	796.70813	79.159966	136.68518	138.26758	0	7.650058	1.16258	0	0	0	435.56369	18.41943	42.655674	6.779002	33.433266	0	107.72806	54.401276	263.12537	184.70509	38.471451	0.246691	15.87979	7.98017	24.663788	1,466
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1occ(n1)C(C)(C)C	BACE_1468	null	4.367745	422.48871	2.4716	4	3	9	30	0	2	3	91.970001	75.667999	102.1665	47.787998	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	1	0	0	1	1	0	1	0	0	1	0	0	0	0	0	0	4	3	0	4	2	0	1	5	0	2	0	0	1	0	1	0	0	0	1	0	0	1	1	0	1	0	0	2	0	0	0	0	0	0	18.135599	7.8328	0	11.4321	2.1403	0	1.23	7.5422	0	3.177	0	0	5.0589	0	5.5198	0	0	0	7.297	0	0	16.975599	15.8267	0	8.5884	0	0	33.695099	0	0	0	0	0	0	4.5339	2.6109	0	2.858	1.0702	0	1.23	1.5084	0	1.5885	0	0	5.0589	0	5.5198	0	0	0	7.297	0	0	16.975599	15.8267	0	8.5884	0	0	16.8475	0	0	0	0	0	0	160	447	186	404	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	19,212	28.64889	12	11,282	32,482	178.86667	127	1,556	108	49.2682	5.514751	2.358234	706	339	11.3	1.7	17.836731	10.194142	9.240049	5.427582	3.511926	2.40886	0.594558	0.318567	0.192501	0.096921	0.05403	0.029739	2,426.3	136.01218	5.627578	90	0.955701	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	88.929192	17.75	14	41	0	50	0	0	20	0	52	0	0	0	0	0	0	4	0	2,291.5535	2,294.8867	2,289.9265	2,963.8599	3,154.6619	1.782445	1.780069	1.783269	1.391875	1.312408	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	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	24.516535	2.646255	11.360349	4.988153	0	35.550434	273.35019	27.180967	24.717337	44.992203	0	0	30.917171	23.970573	228.74741	70.14695	50.906284	2.44378	8.188327	7.71379	24.663788	1,468
S(=O)(=O)(Cc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccccc1	BACE_1469	null	4.356547	592.76868	3.3447	4	4	13	42	0	4	4	137.56	99.250999	162.237	75.384003	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	1	8	0	14	4	0	2	4	0	0	0	0	1	0	2	0	0	0	0	0	0	1	4	0	0	0	0	0	0	0	0	1	0	0	4.8655	23.2262	0	49.696701	6.3171	0	3.1274	8.2128	0	0	0	0	5.071	0	12.4247	0	0	0	0	0	0	18.016899	69.716599	0	0	0	0	0	0	0	0	-2.865	0	0	4.8655	2.9033	0	3.5498	1.5793	0	1.5637	2.0532	0	0	0	0	5.071	0	6.2123	0	0	0	0	0	0	18.016899	17.429199	0	0	0	0	0	0	0	0	-2.865	0	0	212	501.02368	241	418.76923	62	29.701097	1.901887	2.028241	0.183491	6,990	8.118467	37.818035	25	3.393548	0.225086	3,199.895	183.02097	243.03287	89.166664	29,723	44,694.617	58.27211	12	31,065	69,767.383	332.85715	226	4,488	256	60.758041	6.368381	5.364124	1,420	669	15.928572	2.408163	24.413822	15.348475	11.941378	8.447442	5.826998	3.166397	0.581281	0.341077	0.19576	0.114155	0.066216	0.036819	6,322.6665	378.89496	6.986288	1,296	1.023232	9	4.666667	2.6875	2.253333	1.513889	0.919184	0.678819	0.620559	0.42125	0.367616	0.2	0.076503	0.043347	0.038192	0.023655	0.014362	0.010949	0.010518	0.00714	0.006565	0.424665	41,053	97.950386	183.02097	133.4639	22.527779	14	105	29	0	0	0	84	30	0	0	0	0	0	0	0	0	0	5,722.9302	6,029.4233	5,723.5669	7,344.7036	7,512.1602	1.567938	1.491107	1.567763	1.226192	1.198394	21	11	0.909091	1.29033	30.201172	21.029461	19.582571	15.576255	12.17914	7.800668	29.951172	20.208347	18.282095	14.471944	11.138301	6.946911	0.713123	0.449074	0.299706	0.195567	0.126572	0.080778	5.11621	403.07736	35.355934	17.997322	16.586208	15.15029	0.577239	0.326569	0.164266	0.090401	98.805557	0	0	4	42	45	24	24	4	4	1	1	44	-20	0.571429	-1.666667	0.166667	748.04132	1.780932	746.26044	63.727509	134.54227	138.26758	0	7.650058	1.16258	0	0	0	402.69135	18.41943	42.655674	40.574432	0	0	99.148064	62.981274	189.84407	209.31943	36.25526	0.319971	15.87979	7.98017	24.663788	1,469
O(C)c1ccc(cc1C)[C@]1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3	BACE_1470	null	4.346788	367.48459	3.7266	3	0	3	27	1	1	5	67.919998	55.334	104.0114	44.320999	1	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	6	0	3	3	0	2	3	0	2	0	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	12.488	20.6838	0	12.1655	8.1237	0	3.4071	7.7075	0	2.2667	0	10.1515	0	0	0	0	0	7.6592	0	3.4331	0	0	18.269699	8.2562	0	0	0	0	0	0	0	0	0	0	4.1627	3.4473	0	4.0552	2.7079	0	1.7036	2.5692	0	1.1334	0	10.1515	0	0	0	0	0	7.6592	0	3.4331	0	0	18.269699	8.2562	0	0	0	0	0	0	0	0	0	0	162	324	207	354	56	20.284718	1.928572	2.119724	0.222032	1,522	4.336182	24.50736	30	2.389173	0.182381	368.61768	114.54246	127.02853	57.5	6,869	9,767	17.750343	13	7,240	14,393	112.74074	72	1,100	104	26.09507	6.719614	2.126116	484	216	8	1.037037	16.495016	10.169742	9.426868	7.858408	7.038271	4.429449	0.610927	0.328056	0.188537	0.1034	0.063984	0.033056	1,095.7667	131.48746	2.305055	3,840	0.984168	8.5	4.888889	4.041667	2.025	1.518056	1.200136	0.580747	0.252968	0.076875	0.037037	0.274194	0.097778	0.072173	0.0375	0.028112	0.025535	0.018734	0.01488	0.009609	0.012346	0.578515	4,859	70.049782	114.54246	80.275063	13.25	6	30	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	1,316.369	1,317.0062	1,316.5084	1,536.3511	1,589.045	1.772242	1.771449	1.772079	1.5554	1.511878	10	5	1	1.545756	18.974327	12.881796	12.72304	11.783969	10.479172	7.302693	18.974327	12.881796	12.72304	11.783969	10.479172	7.102709	0.702753	0.415542	0.254461	0.155052	0.095265	0.05506	3.546311	276.14389	18.992716	6.5	4.77551	4.572321	0.612963	0.389928	0.222041	0.126751	55.333332	0	1	4	27	31	21	25	5	1	0.2	5	49	-24	0.777778	-2.285714	0.047619	463.91272	0	463.91272	70.807533	12.655202	45.990231	9.751966	14.999329	5.065188	0	0	0	304.64328	9.751966	30.791382	9.706819	0.447259	0	17.159994	46.368366	247.85429	70.223984	20.071724	3.556777	7.98017	0	0	1,470
Clc1cc(cnc1)-c1cc(ccc1)C12N=C(OC1COCC2)N	BACE_1471	null	4.339135	329.78079	2.1696	4	0	2	23	0	2	4	69.730003	50.528999	86.6409	40.360001	0	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	3	0	7	1	0	1	4	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	0	1	0	0	6.585	0	23.276501	1.0573	0	1.2742	7.9027	0	0.6686	0	8.9813	0	0	0	0	0	6.5408	5.4975	0	0	0	0	16.048401	0	0	0	0	0	0	0	0	7.2796	0	0	2.195	0	3.3252	1.0573	0	1.2742	1.9757	0	0.6686	0	8.9813	0	0	0	0	0	6.5408	5.4975	0	0	0	0	8.0242	0	0	0	0	0	0	0	0	7.2796	0	128	311.60495	155	327.11111	39	17.682028	2.044445	2.157141	0.237812	1,125	4.446641	21.979992	21	2.442071	0.224341	23.979158	84.859528	105.00945	49.833332	5,070	8,064.1113	15.224953	8	5,351	13,242.556	97.826088	69	663	66	21.879423	2.156996	1.71791	409	185	8.043478	1.179584	12.406361	7.48499	5.778343	4.402795	3.172272	1.805301	0.539407	0.287884	0.152062	0.083072	0.045318	0.022566	822	87.535622	3.16644	1,044	0.863653	5.5	3.111111	1.979167	1.120556	0.833611	0.406531	0.253508	0.166549	0.115941	0.024691	0.211538	0.081871	0.050748	0.031127	0.02605	0.015636	0.011523	0.009253	0.009662	0.006173	0.447408	3,784	53.763203	84.859528	73.190323	11.666667	18	30	0	0	21	0	3	0	0	19	0	0	0	0	0	0	0	883.62183	893.64655	883.40082	1,039.8232	1,070.299	1.867511	1.852675	1.867807	1.626817	1.586948	10	5	1	1.476258	16.363596	11.460146	10.784581	9.106888	7.886855	5.702051	15.863597	11.171471	10.376333	8.844699	7.633418	5.232232	0.689722	0.429672	0.273061	0.166881	0.109049	0.069763	3.460081	198.37877	16.899254	6.990324	6.035914	5.136142	0.587267	0.353032	0.206741	0.118957	50.527779	0	1	3	23	26	21	23	4	2	0.5	2	44	-21	0.913044	-2	0.095238	347.32095	19.116322	328.20462	31.95787	20.203602	61.042042	50.712078	14.309401	1.91697	0	0	0	167.17899	19.756201	22.294813	9.706819	0	0	52.647068	21.762577	57.001637	138.87656	15.516247	0	9.75903	0	0	1,471
O1C2COCCC2(N=C1N)c1cc(ccc1)-c1cc(ccc1)C#N	BACE_1472	null	4.333482	319.35721	2.5347	4	0	2	24	0	2	4	80.629997	53.917999	89.730698	41.494999	0	1	0	1	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	0	8	1	1	1	4	0	1	0	1	0	0	0	1	0	1	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	6.6066	0	27.6469	1.0626	3.0278	1.2835	8.2822	0	0.6751	0	9.0238	0	0	0	10.5836	0	6.5833	0	0	0	0	0	16.126101	0	0	0	0	0	0	0	0	0	0	0	2.2022	0	3.4559	1.0626	3.0278	1.2835	2.0705	0	0.6751	0	9.0238	0	0	0	10.5836	0	6.5833	0	0	0	0	0	8.0631	0	0	0	0	0	0	0	0	0	0	132	336	160	348	41	18.375175	2.042553	2.150354	0.233284	1,283	4.648551	22.876917	21	2.506867	0.225265	26.457514	89.710388	111.69249	51.5	5,726	9,641	16.909721	8	6,014	16,792	106.91666	76	742	82	21.960711	3.106565	1.73097	462	210	8.75	1.291667	13.105747	7.919883	6.079117	4.689589	3.370845	1.933011	0.546073	0.293329	0.155875	0.085265	0.046817	0.023289	950.12646	97.202728	3.357791	1,044	0.879987	5.5	3.111111	1.979167	1.160556	0.896111	0.406531	0.269133	0.186957	0.115941	0.069485	0.203704	0.079772	0.048272	0.030541	0.026356	0.014519	0.011214	0.009348	0.007729	0.008686	0.431455	4,507	56.155121	89.710388	73.096474	12.25	22	34	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	1,018.2619	1,018.6229	1,018.3467	1,152.8962	1,184.4598	1.833129	1.832539	1.832993	1.647787	1.610915	11	6	0.833333	1.459403	16.570704	11.709476	10.545435	9.268463	7.855749	5.720985	16.570704	11.709476	10.545435	9.268463	7.855749	5.465242	0.690446	0.433684	0.270396	0.168518	0.109108	0.070067	3.547055	208.98444	17.415638	7.318869	6.046401	5.310949	0.580853	0.357688	0.207183	0.118733	53.916668	0	1	3	24	27	21	23	4	2	0.5	2	44	-21	0.875	-2	0.095238	360.91061	19.116322	341.79431	31.95787	45.943596	47.523296	28.868288	34.059196	0	0	0	0	172.55838	19.756201	12.853045	9.706819	18.28244	0	42.899986	32.298901	33.201519	166.63643	15.516247	0	9.75903	0	0	1,472
Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCOCC1c1ccccc1	BACE_1475	null	4.327902	416.33151	1.5182	2	1	3	26	0	3	4	46.150002	53.417	103.7824	48.027	0	1	0	1	1	0	1	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	0	1	0	5	0	9	3	0	1	3	0	0	0	0	1	0	0	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	1	0	12.9786	0	33.908401	5.1533	0	1.9328	7.7797	0	0	0	0	4.9292	0	0	0	0	0	0	4.2419	0	0	18.226101	8.8302	0	0	0	0	0	0	0	0	0	5	0	2.5957	0	3.7676	1.7178	0	1.9328	2.5932	0	0	0	0	4.9292	0	0	0	0	0	0	4.2419	0	0	18.226101	8.8302	0	0	0	0	0	0	0	0	0	5	138	298.06723	165	300.03705	42	19.879253	2.052632	2.148106	0.224285	1,602	4.929231	24.593197	20	2.643365	0.218873	25.53429	99.676369	124.70026	54.75	7,109	10,268.667	19.23077	8	7,510	15,434.519	123.23077	86	968	84	20.960613	6.514204	1.405874	530	242	9.307693	1.331361	14.682762	9.247124	7.027607	5.544689	3.823221	2.514401	0.564722	0.318866	0.17569	0.099012	0.053848	0.031828	1,299.7333	123.27879	3.969167	1,080	0.956599	3	3.111111	1.868056	1.275556	0.906667	0.506939	0.287344	0.173611	0.093434	0.032956	0.103448	0.077778	0.044478	0.029664	0.021085	0.013701	0.009578	0.006944	0.004918	0.002996	0.311594	5,861	60.738579	99.676369	87.510506	12.625	4	16	0	0	0	11	5	0	0	0	15	0	0	0	0	0	0	1,358.6488	1,376.7585	1,358.3008	1,648.173	1,716.9652	1.693103	1.676395	1.693364	1.39559	1.33838	12	6	1	1.455913	18.93251	13.33137	11.795163	10.550334	8.635538	6.121279	17.93251	12.75402	11.053581	9.833507	8.017553	5.234066	0.689712	0.439794	0.27634	0.175598	0.112923	0.070731	3.736764	229.06506	20.068495	9.5186	7.978357	7.347076	0.573123	0.352773	0.205051	0.113177	53.416668	0	1	3	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	445.89923	1.780932	444.11829	32.480446	77.219978	60.586529	0	5.29251	0.383005	0	0	0	269.93677	11.785168	17.938335	0.704958	0	0	99.270584	13.872508	50.674145	219.00957	0	0	7.98017	0	24.663788	1,475
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CCc1ccccc1)CC(C)C)=N	BACE_1476	null	4.30103	477.6416	5.5644	3	3	12	35	0	1	3	97.32	77.084999	140.07629	61.717999	1	1	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	8	0	9	1	0	3	3	0	1	0	0	0	1	3	0	0	0	0	1	0	0	2	0	0	0	0	0	0	0	0	0	0	0	14.9162	21.941601	0	35.606701	2.3719	0	4.771	8.278	0	0.9442	0	0	0	12	17.148199	0	0	0	0	3.5884	0	0	34.7616	0	0	0	0	0	0	0	0	0	0	0	4.9721	2.7427	0	3.9563	2.3719	0	1.5903	2.7593	0	0.9442	0	0	0	12	5.7161	0	0	0	0	3.5884	0	0	17.3808	0	0	0	0	0	0	0	0	0	0	0	174	398	199	402	51	24.038136	1.85022	1.987354	0.203962	4,461	7.497479	32.907413	20	3.411027	0.256061	2,980.9954	140.09566	192.97635	74.5	18,429	27,499	51.67347	10	18,564	40,883	254.91429	180	2,622	243	33.924171	6.619599	2.003879	1,160	559	15.971429	2.488163	21.194067	12.64867	9.810085	6.354734	4.424331	2.774133	0.605545	0.341856	0.196202	0.102496	0.058991	0.032257	3,750.5334	181.02834	6.099271	180	1.025568	8	3.777778	2.673611	2.063333	1.476389	0.812426	0.642397	0.416242	0.264066	0.194062	0.216216	0.075556	0.052424	0.042109	0.027856	0.015624	0.013965	0.010152	0.007767	0.006692	0.461668	25,443	78.707199	140.09566	104.222	18.75	64	64	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	3,828.5	3,832.2012	3,829.0679	4,688.2627	4,922.8135	1.700551	1.698887	1.700297	1.389266	1.323647	21	11	0.909091	1.459526	25.260939	16.825336	14.93775	11.59757	9.11928	6.505179	25.260939	16.825336	14.93775	11.59757	9.11928	6.305195	0.721741	0.454739	0.298755	0.187058	0.12159	0.077842	4.56635	308.41562	29.554419	14.8104	13.385621	12.506079	0.568118	0.315935	0.168716	0.098317	77.083336	0	1	2	35	37	17	17	3	3	1	1	31	-14	0.485714	-1.647059	0.176471	671.62311	0	671.62311	77.512238	85.241592	84.00029	0	23.719627	0	0	0	0	401.14938	0	51.657536	20.337006	0.447259	0	112.58651	24.044174	303.70752	91.323021	30.107586	19.414068	7.98017	10.018279	0	1,476
S(=O)(=O)(Cc1ccccc1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C	BACE_1477	null	4.30103	592.76868	3.3447	4	4	13	42	0	4	4	137.56	99.250999	162.237	75.384003	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	1	8	0	14	4	0	2	4	0	0	0	0	1	0	2	0	0	0	0	0	0	1	4	0	0	0	0	0	0	0	0	1	0	0	4.8547	23.1712	0	49.7817	6.2223	0	3.0206	8.0319	0	0	0	0	5.0536	0	12.3533	0	0	0	0	0	0	17.9939	70.328499	0	0	0	0	0	0	0	0	-2.9407	0	0	4.8547	2.8964	0	3.5558	1.5556	0	1.5103	2.008	0	0	0	0	5.0536	0	6.1766	0	0	0	0	0	0	17.9939	17.5821	0	0	0	0	0	0	0	0	-2.9407	0	0	212	501.02368	241	418.76923	62	29.701097	1.901887	2.028241	0.183491	6,938	8.058072	37.779205	25	3.373196	0.223293	3,203.9912	183.54868	242.70311	89.166664	29,507	44,264.617	57.560089	12	30,841	68,924.617	330.38095	224	4,468	256	61.473137	6.375955	5.490204	1,416	667	15.880953	2.362812	24.413822	15.348475	11.941378	8.447442	5.814107	3.209736	0.581281	0.341077	0.19576	0.114155	0.066069	0.036474	6,270.6665	375.77878	6.875154	1,296	1.023232	9	4.666667	2.5625	2.413333	1.680556	0.796735	0.741319	0.669942	0.44125	0.351087	0.2	0.076503	0.041331	0.040904	0.025463	0.012072	0.012355	0.010983	0.007234	0.006269	0.426844	40,431	98.158401	183.54868	133.4639	22.527779	14	99	26	0	0	0	78	27	0	0	0	0	0	0	0	0	0	5,638.4302	5,973.7129	5,639.0459	7,288.4888	7,439.7188	1.595191	1.507012	1.595017	1.236771	1.211635	21	11	0.909091	1.301135	30.201172	21.029461	19.582571	15.573982	12.10391	8.012484	29.951172	20.208347	18.282095	14.482915	11.064902	7.045853	0.713123	0.449074	0.299706	0.195715	0.125738	0.080067	5.107302	404.30487	35.355934	17.997322	16.586208	15.15029	0.577239	0.325901	0.163176	0.091591	98.805557	0	0	4	42	45	24	24	4	4	1	1	44	-20	0.571429	-1.666667	0.166667	748.04132	1.780932	746.26044	63.727509	134.54227	138.26758	0	7.650058	1.16258	0	0	0	402.69135	18.41943	42.655674	40.574432	0	0	107.72806	54.401276	189.84407	209.31943	36.25526	0.319971	15.87979	7.98017	24.663788	1,477
s1cc(cc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1)C	BACE_1478	null	4.294992	337.43869	4.0716	2	1	3	24	0	2	4	89.150002	51.667999	97.881401	45.794998	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	2	1	0	7	2	0	1	6	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	7.7665	2.5738	0	25.336	3.2918	0	0.8866	13.2413	0	0	0	9.0336	0	0	0	0	0	0	6.1665	0	2.7313	0	14.6563	0	0	0	0	0	0	2.7207	0	0	0	0	3.8833	2.5738	0	3.6194	1.6459	0	0.8866	2.2069	0	0	0	9.0336	0	0	0	0	0	0	6.1665	0	2.7313	0	14.6563	0	0	0	0	0	0	2.7207	0	0	0	0	134	294.44446	162	316.66666	37	17.917595	1.945946	2.109744	0.236244	1,500	5.434783	23.663416	22	2.871654	0.271667	196.98224	85.012863	115.41319	50.5	6,692	10,004.667	21.833334	10	7,083	15,455.333	125	93	768	86	18.664719	4.88368	1.757812	573	261	10.875	1.8125	13.691533	8.01619	6.495464	4.680907	3.011313	2.125234	0.570481	0.296896	0.162387	0.088319	0.047799	0.026902	1,107.1	113.26192	4.281539	540	0.890688	5.5	3.444444	1.986111	1.406667	0.757222	0.425306	0.376772	0.229781	0.115941	0.130807	0.203704	0.093093	0.053679	0.046889	0.029124	0.019332	0.017942	0.012094	0.007729	0.010062	0.483585	6,372	53.51807	85.012863	75.586784	11.694445	6	10	31	0	0	0	0	11	0	0	0	0	0	0	0	0	0	1,144.5892	1,167.5988	1,144.6523	1,287.6313	1,307.3174	1.617699	1.58859	1.617623	1.460269	1.442915	14	7	1	1.245563	17.198124	11.979001	11.512608	10.160979	7.358738	5.89822	16.84457	11.524878	10.961744	8.957019	6.849331	4.805399	0.701857	0.426847	0.274044	0.17914	0.10872	0.066742	3.717286	197.99689	17.891075	8.46	7.74	6.306604	0.601687	0.358853	0.185268	0.10634	51.666668	1	1	2	24	27	20	20	4	4	1	1	36	-16	0.833333	-1.6	0.2	372.37518	0	372.37518	23.403706	71.237137	58.213985	7.378686	6.947922	0	5.743169	0	0	199.45058	0	30.490465	9.441768	0	15.935058	34.319988	35.985531	129.53513	80.32325	20.071724	9.368159	0	6.904104	0	1,478
Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1cc(F)ccc1)N	BACE_1480	null	4.267606	402.89291	4.6719	2	2	7	28	0	1	3	72.940002	67.445999	108.0834	49.924999	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	1	0	0	0	0	1	0	2	3	0	7	2	0	1	4	2	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	1	0	0	0	0	1	0	9.8439	7.0567	0	22.056601	3.9328	0	1.4395	5.9083	3.9022	0	0	9.8164	0	0	5.3838	0	0	0	6.1662	0	3.8037	0	16.912201	0	0	0	0	16.428699	0	0	0	0	7.5442	0	4.922	2.3522	0	3.1509	1.9664	0	1.4395	1.4771	1.9511	0	0	9.8164	0	0	5.3838	0	0	0	6.1662	0	3.8037	0	16.912201	0	0	0	0	16.428699	0	0	0	0	7.5442	0	144	367.60495	166	365.11111	41	19.303888	1.826087	1.992569	0.227603	2,158	5.708995	26.703421	19	2.83731	0.237728	1,192.7983	105.89528	140.49121	60.833332	9,126	14,748.333	26.081633	10	9,273	23,726.555	154.14285	105	1,376	112	33.959988	5.589366	1.985414	643	305	10.892858	1.487245	15.953427	9.272897	7.367188	4.587177	3.332221	1.970488	0.569765	0.309097	0.175409	0.088215	0.049735	0.025591	1,864.2471	111.7177	4.904156	174	0.92729	7	2.666667	2.604167	1.640556	1.257222	0.833651	0.323802	0.394558	0.205008	0.177127	0.233333	0.063492	0.063516	0.040014	0.031431	0.020333	0.010445	0.015175	0.007069	0.00738	0.484808	9,154	62.916	105.89528	86.246292	15.166667	22	18	0	36	24	0	0	0	7	9	0	0	0	0	0	0	14	1,754.083	1,768.2655	1,753.0515	2,243.113	2,374.405	1.918193	1.906384	1.918878	1.501109	1.418593	14	7	1	1.56522	20.758783	13.618083	12.9864	9.527909	8.083983	5.8354	20.258783	13.329408	12.578151	9.26572	7.849276	5.366666	0.723528	0.444314	0.29948	0.178187	0.117153	0.074537	3.87357	236.259	23.068434	10.620466	10.326556	8.749911	0.582781	0.317393	0.180746	0.10809	67.444443	0	1	2	28	30	15	17	3	1	0.333333	3	33	-16	0.535714	-2.133333	0.066667	481.08804	0	481.08804	41.378475	72.913025	65.467857	0	11.713498	7.597144	8.59645	0	17.775217	255.64636	-0.300915	37.570381	27.216984	0	0	64.67852	48.588604	155.30939	94.888985	35.787762	9.368159	7.98017	0	0	1,480
Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCCCC1c1ccccc1	BACE_1482	null	4.244125	414.35861	2.7477	1	1	3	26	0	3	4	36.919998	51.417	106.8491	49.224998	0	1	0	1	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	6	0	9	3	0	1	3	0	0	0	0	1	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	18.504299	0	34.883499	5.7346	0	2.1054	8.1685	0	0	0	0	5.0098	0	0	0	0	0	0	4.5269	0	0	18.5674	0	0	0	0	0	0	0	0	0	0	5	0	3.084	0	3.8759	1.9115	0	2.1054	2.7228	0	0	0	0	5.0098	0	0	0	0	0	0	4.5269	0	0	18.5674	0	0	0	0	0	0	0	0	0	0	5	138	266.06723	165	284.03705	42	19.879253	2.052632	2.148106	0.224285	1,602	4.929231	24.593197	20	2.643365	0.218873	25.53429	99.676369	124.70026	53.75	7,109	9,708.667	19.23077	8	7,510	13,797.186	123.23077	86	968	84	17.808611	6.569759	1.325874	530	242	9.307693	1.331361	14.981621	9.669774	7.448474	5.919019	4.221499	2.784695	0.576216	0.33344	0.186212	0.105697	0.059458	0.035249	1,299.7333	123.27879	3.969167	1,080	1.000321	3	3.111111	1.868056	1.275556	0.906667	0.506939	0.287344	0.173611	0.093434	0.032956	0.103448	0.077778	0.044478	0.029664	0.021085	0.013701	0.009578	0.006944	0.004918	0.002996	0.311594	5,861	60.738579	99.676369	86.510506	12.125	4	6	0	0	0	11	0	0	0	0	6	0	0	0	0	0	0	1,365.8988	1,383.965	1,365.5297	1,620.5328	1,682.3243	1.685091	1.668565	1.685374	1.415831	1.36161	12	6	1	1.455913	18.93251	13.33137	11.795163	10.550334	8.635538	6.121279	17.93251	12.75402	11.053581	9.833507	8.017553	5.234066	0.689712	0.439794	0.27634	0.175598	0.112923	0.070731	3.736764	229.06506	20.068495	9.5186	7.978357	7.347076	0.573123	0.352773	0.205051	0.113177	51.416668	0	1	3	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	457.4834	1.780932	455.70248	32.153984	77.219978	50.582294	0	5.29251	0.383005	0	0	0	291.85165	1.780932	17.938335	0.704958	0	0	103.71995	22.771231	116.73877	161.18529	0	0	7.98017	0	24.663788	1,482
Clc1cc2nc(n(c2cc1)CCCC(=O)N(CC1CCCCC1)C)N	BACE_1483	null	4.229148	362.89691	3.9896	2	1	6	25	0	0	3	64.150002	53.278999	100.5585	43.658001	1	1	0	1	1	0	1	1	1	0	0	1	0	0	0	0	0	0	1	1	1	0	1	0	0	0	0	0	0	0	0	0	1	0	1	9	0	3	1	0	1	2	2	0	0	1	0	0	0	0	0	0	1	1	1	0	1	0	0	0	0	0	0	0	0	0	1	0	4.6542	28.518101	0	9.7446	2.7238	0	2.0124	3.1972	3.9467	0	0	9.5061	0	0	0	0	0	0	5.9996	4.403	3.7025	0	17.389999	0	0	0	0	0	0	0	0	0	7.4277	0	4.6542	3.1687	0	3.2482	2.7238	0	2.0124	1.5986	1.9734	0	0	9.5061	0	0	0	0	0	0	5.9996	4.403	3.7025	0	17.389999	0	0	0	0	0	0	0	0	0	7.4277	0	128	273.60495	148	287.11111	36	17.799812	1.898734	2.038048	0.237024	1,743	5.81	24.759121	17	2.91908	0.277038	175.67584	87.415329	123.00602	53.333332	7,524	10,499.333	21.648001	8	7,788	14,707	139.44	104	886	92	21.285267	5.390724	1.447583	625	292	11.68	1.6384	14.878566	9.195817	7.136527	5.194727	3.694647	2.011463	0.595143	0.340586	0.192879	0.110526	0.067175	0.033524	1,499.6437	100.24744	5.820915	174	1.021757	5	2.888889	2.138889	1.164444	0.670556	0.386939	0.3429	0.189736	0.176875	0.143255	0.185185	0.078078	0.059414	0.038815	0.024835	0.016122	0.014909	0.009035	0.009826	0.00754	0.43622	7,779	53.927849	87.415329	77.896904	12.916667	25	21	0	0	25	0	0	0	0	10	0	0	0	0	0	0	0	1,477.4706	1,489.557	1,477.3739	1,859.705	1,956.377	1.622697	1.612736	1.622695	1.289015	1.224025	15	8	0.875	1.377623	18.31119	12.330389	11.252457	9.119176	6.991151	4.844313	17.81119	12.041714	10.844209	8.856987	6.756443	4.37558	0.712448	0.445989	0.293087	0.188447	0.122844	0.079556	3.78844	194.80685	20.196867	9.590623	9.279154	7.748022	0.579524	0.334423	0.174396	0.097289	53.277779	0	1	2	25	27	15	17	3	1	0.333333	3	33	-16	0.6	-2.133333	0.066667	469.2619	0	469.2619	55.398926	38.593037	55.431999	0	9.067244	1.91697	8.59645	0	0	300.25726	-0.300915	30.791382	10.146726	0	0	40.255161	49.99881	260.06775	40.882919	20.071724	9.368159	7.98017	0	0	1,483
o1cccc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1484	null	4.229148	307.3465	3.0272	3	1	3	23	0	2	4	74.050003	51.667999	86.396896	41.234001	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	1	0	8	2	0	1	5	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	3.6067	2.5265	0	26.758301	3.1941	0	0.8568	9.7817	0	0	0	8.9769	0	0	0	0	0	0	6.1077	0	2.7013	0	14.5596	0	7.0115	0	0	0	0	0	0	0	0	0	3.6067	2.5265	0	3.3448	1.597	0	0.8568	1.9563	0	0	0	8.9769	0	0	0	0	0	0	6.1077	0	2.7013	0	14.5596	0	7.0115	0	0	0	0	0	0	0	0	0	128	322	155	344	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	49.5	5,953	9,804	19.950851	9	6,342	16,899	114.86957	85	687	71	20.50948	4.844623	1.771928	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	69.590714	11.75	6	41	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	1,017.2976	1,017.8275	1,017.402	1,180.3099	1,220.7202	1.611825	1.611081	1.611681	1.418252	1.377945	13	7	0.857143	1.254419	15.974327	11.13103	10.327977	9.060306	6.492906	5.08822	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	16.467455	7.92	7.183673	5.670533	0.595963	0.360854	0.187786	0.104195	51.666668	1	1	2	23	26	20	20	4	4	1	1	36	-16	0.869565	-1.6	0.2	346.85843	0	346.85843	13.383018	79.817131	58.213985	20.067173	4.301667	0	9.670117	0	0	161.40535	8.761539	30.490465	9.441768	0	0	34.319988	22.563574	97.864113	91.628883	35.515846	9.368159	0	6.904104	0	1,484
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)C(=O)N)N	BACE_1485	null	4.222573	360.40909	2.8303	3	2	4	27	0	2	4	104	64.501999	104.8276	48.798	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	9	2	0	2	6	0	0	0	2	0	0	0	0	0	0	1	0	1	0	2	0	0	0	0	0	0	0	0	0	0	0	3.6143	2.518	0	30.9259	3.1552	0	1.3352	11.755	0	0	0	17.352699	0	0	0	0	0	0	6.1644	0	2.7104	0	28.6196	0	0	0	0	0	0	0	0	0	0	0	3.6143	2.518	0	3.4362	1.5776	0	0.6676	1.9592	0	0	0	8.6764	0	0	0	0	0	0	6.1644	0	2.7104	0	14.3098	0	0	0	0	0	0	0	0	0	0	0	148	372	178	390	44	19.709354	1.905882	2.075031	0.225249	2,102	5.988604	26.216072	23	2.953806	0.265753	558.61707	100.11536	135.77722	58	9,193	15,513	26.707819	11	9,631	27,145	155.7037	116	1,072	94	28.10491	4.923067	2.101788	689	318	11.777778	1.967078	14.923584	8.774505	6.952212	5.146261	3.444976	2.215833	0.552725	0.292483	0.158005	0.088729	0.047847	0.027022	1,562	142.9464	4.728831	648	0.87745	6	3.888889	2.138889	1.538889	1.013889	0.560862	0.423647	0.281439	0.14125	0.168048	0.2	0.094851	0.048611	0.042747	0.031684	0.020031	0.016294	0.012793	0.007434	0.009336	0.474445	9,752	61.043274	100.11536	80.375671	14	46	66	0	0	0	0	14	0	0	0	0	0	0	0	0	0	0	1,632.1666	1,632.8232	1,632.2773	1,801.9606	1,846.524	1.581598	1.58106	1.581509	1.458308	1.429472	15	8	0.875	1.235958	19.129028	12.935561	12.214222	10.358613	7.941912	5.504035	19.129028	12.935561	12.214222	9.919782	7.941912	5.413312	0.708483	0.431185	0.277596	0.18036	0.110304	0.067666	3.935668	230.90976	20.280001	9.666865	7.735537	7.26089	0.599206	0.357236	0.179957	0.1018	64.5	1	0	3	27	30	21	21	4	4	1	1	38	-17	0.777778	-1.619048	0.190476	412.8999	0	412.8999	26.236065	96.977127	93.153351	0	8.615542	0	4.988153	0	0	182.92966	0	61.281849	9.441768	0	0	51.479984	26.476229	98.265335	101.84756	40.143448	9.368159	7.691464	6.904104	0	1,485
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2ccccc2)C1O	BACE_1486	null	4.180456	441.35919	1.5521	3	3	5	26	0	4	3	99.589996	64.334	102.6304	48.168999	0	1	0	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	1	0	4	0	8	3	0	0	4	0	0	0	0	1	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	1	0	1	0	8.7259	0	28.633499	3.9829	0	0	7.8246	0	0	0	0	4.7666	0	0	0	0	0	0	0	0	29.795	33.607201	0	0	0	0	0	0	0	0	-2.3048	0	4	0	2.1815	0	3.5792	1.3276	0	0	1.9562	0	0	0	0	4.7666	0	0	0	0	0	0	0	0	14.8975	16.8036	0	0	0	0	0	0	0	0	-2.3048	0	4	136	310.09088	156	238.49858	39	18.087494	1.846154	2.005058	0.235131	1,766	5.433846	25.115791	19	2.844106	0.24492	621.42737	95.429123	127.14799	54.916668	7,542	11,593.804	23.680473	9	7,706	18,206.912	135.84616	96	1,036	98	39.743156	5.470274	4.917749	580	274	10.538462	1.846154	14.552626	9.236956	7.695091	5.514541	4.243522	2.544404	0.559716	0.329891	0.192377	0.114886	0.070725	0.041712	1,431.8334	92.166206	4.264696	216	0.989674	7	3.111111	2.0625	1.8	0.861111	0.753469	0.536458	0.3613	0.118125	0.049587	0.25	0.077778	0.052885	0.054545	0.026094	0.021528	0.015327	0.012904	0.006563	0.004132	0.517623	7,219	57.96867	95.429123	93.544762	13.652778	0	20	3	0	0	8	38	14	0	0	26	0	0	0	7	0	0	1,426.2872	1,503.8119	1,425.8661	1,747.6874	1,761.3285	1.891141	1.790835	1.891539	1.559477	1.551864	14	7	1	1.547416	19.983841	13.769041	13.930285	10.749515	8.679407	6.110341	18.733841	12.338137	11.902472	9.130002	7.149377	4.874496	0.720532	0.440648	0.297562	0.190208	0.119156	0.07991	3.734323	213.26013	21.975643	9.855589	9.563257	8.330112	0.592674	0.327521	0.162972	0.094732	63.888889	0	0	3	26	28	18	18	3	3	1	1	33	-15	0.692308	-1.666667	0.166667	440.85773	1.780932	439.07678	18.269474	83.365723	91.222099	0	5.29251	5.448194	0	0	0	237.25972	34.805656	0	33.795429	0	0	51.479984	54.601181	56.40947	157.97882	10.746737	0	16.376654	0	24.663788	1,486
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3nc4occc4cn3)c2cc1)(C)C	BACE_1490	null	4.132533	430.92929	5.0835	4	0	5	31	0	1	5	63.310001	64.029999	119.4282	57.431999	1	1	0	1	1	0	1	1	1	1	0	0	0	0	1	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	2	2	0	11	1	0	1	5	2	1	0	0	0	0	1	0	0	1	2	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	9.3624	4.9982	0	38.284599	1.2279	0	2.2503	11.3018	3.156	1.2263	0	0	0	0	6.0863	0	0	7.5933	12.6574	0	0	0	0	0	7.0962	0	0	0	0	0	0	0	7.9666	0	4.6812	2.4991	0	3.4804	1.2279	0	2.2503	2.2604	1.578	1.2263	0	0	0	0	6.0863	0	0	7.5933	6.3287	0	0	0	0	0	7.0962	0	0	0	0	0	0	0	7.9666	0	172	389.60495	203	436.11111	49	23.750454	2.032787	2.151454	0.205194	2,563	5.511828	28.494555	27	2.57843	0.202339	111.08105	128.98279	157.78667	65.333336	11,490	17,176.555	25.891779	11	12,404	27,078.555	165.35484	110	1,716	113	22.736967	2.169334	1.506409	664	299	9.645162	1.250781	17.47027	10.360702	8.547032	5.491435	3.940429	2.42033	0.563557	0.29602	0.167589	0.083204	0.045292	0.023964	1,992.3225	210.0161	3.476131	6,090	0.88806	7.5	3.333333	2.194444	2.048333	1.176945	0.800091	0.67184	0.509716	0.366566	0.167538	0.214286	0.065359	0.044785	0.044529	0.025041	0.014816	0.012676	0.009617	0.008728	0.006702	0.439838	10,134	75.368912	128.98279	95.532753	14.916667	20	18	0	0	30	0	0	0	0	11	0	0	0	0	0	0	0	2,000.3025	2,015.655	2,000.2372	2,566.1177	2,707.7942	1.668043	1.658593	1.667975	1.294553	1.224916	12	6	1	1.310823	21.924074	15.254934	14.842664	11.76389	9.941119	7.305113	21.424074	14.96626	14.434415	11.501701	9.706411	6.693742	0.691099	0.427607	0.283028	0.174268	0.111568	0.069726	4.156646	299.42831	23.2096	9.980337	10.082759	7.472246	0.591897	0.331412	0.184509	0.109801	64.027779	0	1	4	31	35	25	27	5	3	0.6	1.666667	51	-24	0.806452	-1.92	0.12	476.3743	7.330051	469.04425	29.260067	78.747627	57.495102	38.319118	19.313204	1.91697	0	0	7.023863	244.29834	8.761539	16.485821	9.441768	9.441768	0	78.387062	59.972599	124.77083	126.90958	35.179459	0	7.023863	0	0	1,490
Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C(OC)=O)COC(C)(C)C)CC)N	BACE_1491	null	4.124939	424.92169	2.8178	5	2	10	29	0	2	2	108.47	71.028999	109.5511	47.626999	1	1	0	1	1	0	1	1	1	1	0	1	0	0	1	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	5	3	0	3	2	0	2	2	2	1	0	1	0	0	1	0	0	0	1	0	1	0	2	2	0	0	0	0	0	0	0	0	1	0	22.106899	6.762	0	9.6765	2.2067	0	2.2336	3.0673	3.7968	1.2509	0	9.7464	0	0	5.4756	0	0	0	6.1083	0	3.6882	0	33.574902	17.098	0	0	0	0	0	0	0	0	7.5381	0	4.4214	2.254	0	3.2255	1.1033	0	1.1168	1.5336	1.8984	1.2509	0	9.7464	0	0	5.4756	0	0	0	6.1083	0	3.6882	0	16.7875	8.549	0	0	0	0	0	0	0	0	7.5381	0	146	393.60495	167	377.11111	43	18.205276	1.681159	1.873425	0.23437	2,375	5.849754	27.410866	18	2.862315	0.234553	24,746.896	110.5191	147.32632	64.333336	9,586	15,471.111	26.268728	11	9,279	23,762.555	163.79311	117	1,357	108	39.489109	5.694228	2.224181	645	320	11.034483	1.557669	17.490807	9.494493	7.805873	4.44017	2.903977	1.846025	0.603131	0.316483	0.181532	0.087062	0.046838	0.024614	2,165.4482	63.764904	5.264206	29	0.949449	8.5	3.555556	2.854167	1.938333	1.358056	0.884989	0.430556	0.454782	0.309699	0.247832	0.283333	0.082687	0.066376	0.044053	0.030865	0.022125	0.012302	0.015159	0.00999	0.009532	0.566891	10,256	64.525772	110.5191	89.210579	16.916666	22	102	0	0	24	0	25	0	0	45	0	0	0	0	0	0	0	1,954.2395	1,969.0344	1,954.3883	2,829.3774	3,031.9951	2.387806	2.373945	2.387508	1.670985	1.559925	14	7	1	1.972733	22.26722	13.839738	13.530595	9.584355	7.40344	5.875283	21.76722	13.551063	13.122346	9.322166	7.168732	5.40655	0.750594	0.451702	0.305171	0.182788	0.115625	0.077236	3.786561	241.39326	25.714245	11.359147	10.546768	10.072134	0.588136	0.321512	0.169019	0.100716	71.027779	0	1	1	29	30	9	11	2	0	0	0	22	-11	0.310345	-2.444444	0	553.10785	0	553.10785	77.071472	33.71759	101.77143	9.751966	9.067244	1.91697	8.59645	0	0	311.21472	19.455286	48.729717	16.22077	0	0	37.212799	61.106525	194.69901	119.54684	30.427557	9.368159	7.98017	8.360995	0	1,491
Clc1cc2nc(n(c2cc1)CCCC(=O)NCC1CCCCC1)N	BACE_1492	null	4.080922	348.8703	3.7837	2	2	6	24	0	0	3	72.940002	51.778999	95.661797	41.823002	0	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	0	9	0	3	1	0	1	2	2	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	0	27.7826	0	9.63	2.6333	0	1.7971	3.1333	3.8729	0	0	9.4029	0	0	5.9897	0	0	0	5.9264	0	3.6356	0	16.6194	0	0	0	0	0	0	0	0	0	7.3645	0	0	3.087	0	3.21	2.6333	0	1.7971	1.5667	1.9365	0	0	9.4029	0	0	5.9897	0	0	0	5.9264	0	3.6356	0	16.6194	0	0	0	0	0	0	0	0	0	7.3645	0	122	263.60495	140	276.11111	33	17.394346	1.945946	2.064245	0.239771	1,605	5.815218	24.070318	16	2.923533	0.290387	79.056938	81.53315	117.06863	51.333332	6,966	9,811.7773	21.5625	7	7,245	13,932.667	133.75	100	810	90	21.56465	5.022668	1.535546	604	281	11.708333	1.673611	13.931353	8.812322	6.666343	4.838015	3.392113	1.809	0.580473	0.338935	0.190467	0.109955	0.065233	0.031737	1,373.7759	95.510689	5.916919	174	1.016806	4.5	2.444444	1.763889	0.924444	0.642778	0.346939	0.258716	0.109103	0.166875	0.11438	0.173077	0.069841	0.053451	0.034239	0.026782	0.01577	0.01232	0.006418	0.01043	0.006354	0.402328	7,226	50.905624	81.53315	75.227463	12.416667	25	21	0	0	25	0	0	0	0	10	0	0	0	0	0	0	0	1,357.8855	1,369.3618	1,357.777	1,700.2997	1,786.339	1.572767	1.562729	1.572785	1.254412	1.192378	15	8	0.875	1.330786	17.440947	11.919705	10.744709	8.547825	6.692559	4.68195	16.940947	11.63103	10.336461	8.285636	6.457851	4.213217	0.705873	0.447347	0.295327	0.18831	0.124189	0.081023	3.770205	181.59283	19.22394	9.408826	9.66633	7.536446	0.573115	0.32392	0.173267	0.099185	51.777779	0	1	2	24	26	15	17	3	1	0.333333	3	33	-16	0.625	-2.133333	0.066667	440.18173	0	440.18173	49.155239	38.593037	65.467857	0	9.067244	1.91697	8.59645	0	0	267.38495	-0.300915	37.570381	9.441768	0	0	40.255161	37.681076	227.19543	40.882919	30.107586	9.368159	7.98017	0	0	1,492
O(C(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1)C1CCN(CC1)C(=O)C	BACE_1493	null	4.077274	358.41159	-1.5515	4	2	3	26	0	2	4	92.32	62.250999	91.900597	40.566002	1	1	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	0	0	0	0	0	0	1	6	0	4	2	0	3	2	0	1	0	0	1	0	1	0	0	0	0	1	0	0	3	1	0	0	0	0	0	0	0	0	0	0	3.8021	14.9394	0	14.1359	2.748	0	3.9579	4.4286	0	0.6315	0	0	4.4594	0	4.8485	0	0	0	0	3.8541	0	0	48.281799	8.8814	0	0	0	0	0	0	0	0	0	0	3.8021	2.4899	0	3.534	1.374	0	1.3193	2.2143	0	0.6315	0	0	4.4594	0	4.8485	0	0	0	0	3.8541	0	0	16.093901	8.8814	0	0	0	0	0	0	0	0	0	0	144	369	175	358	44	19.186106	1.937888	2.091595	0.2283	1,770	5.446154	25.083706	23	2.907009	0.249629	194.63042	97.920761	127.22729	57.5	7,815	12,761	22.704142	10	8,209	21,654	136.15384	99	966	102	36.458221	5.621923	1.91636	621	283	10.884615	1.671598	14.8643	9.19772	7.47457	5.917567	3.925952	2.679106	0.571704	0.317163	0.173827	0.098626	0.054527	0.029121	1,336.9563	126.80937	4.4335	870	0.951488	6.5	4.222222	2.486111	1.562222	0.941389	0.445079	0.39066	0.26381	0.125008	0.127132	0.224138	0.098191	0.056503	0.041111	0.03138	0.016484	0.016985	0.010992	0.005953	0.007946	0.501737	7,467	60.39489	97.920761	78.942863	14.25	21	67	0	0	0	0	40	0	0	0	0	0	0	0	0	0	0	1,542.5892	1,543.7576	1,542.9387	2,108.0288	2,232.377	1.502863	1.501779	1.50253	1.108627	1.049111	14	7	1	1.321844	18.31119	12.492838	11.76163	10.252162	7.845808	6.05595	18.31119	12.492838	11.76163	10.252162	7.845808	5.529502	0.704277	0.430788	0.273526	0.170869	0.10897	0.067433	3.762177	227.03445	19.322235	7.787993	6.842975	5.787748	0.597436	0.360572	0.190233	0.107962	62.25	0	2	2	26	29	19	22	4	1	0.25	4	43	-21	0.730769	-2.210526	0.052632	438.79123	15.337919	423.45331	35.628925	34.466724	111.37713	23.308952	0	0	0	4.684363	0	229.32513	11.532897	53.815006	7.226261	0	0	25.739992	20.124977	174.5239	83.363235	13.159866	8.300141	7.98017	0	33.024784	1,493
Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C(=O)[O-])COC(C)(C)C)CC)N	BACE_1494	null	4.060481	409.88708	1.889	3	2	9	28	0	2	2	122.3	74.528999	102.5042	45.042	1	1	0	1	1	0	1	1	1	1	0	1	0	0	1	0	0	0	1	0	1	0	1	1	0	1	1	0	0	0	0	0	1	0	4	3	0	3	2	0	2	2	2	1	0	1	0	0	1	0	0	0	1	0	1	0	1	1	0	1	1	0	0	0	0	0	1	0	17.944799	5.9756	0	9.4179	1.3261	0	0.2703	2.8996	3.604	1.0548	0	9.5916	0	0	4.9036	0	0	0	5.9825	0	3.5422	0	16.7969	9.0116	0	14.4314	19.559299	0	0	0	0	0	7.44	0	4.4862	1.9919	0	3.1393	0.663	0	0.1351	1.4498	1.802	1.0548	0	9.5916	0	0	4.9036	0	0	0	5.9825	0	3.5422	0	16.7969	9.0116	0	14.4314	19.559299	0	0	0	0	0	7.44	0	142	392.60495	162	371.11111	41	17.512129	1.671642	1.869056	0.238963	2,172	5.746032	26.648949	18	2.838805	0.239575	23,432.305	105.0556	140.71672	62.333332	8,782	14,622	25.153061	11	8,496	23,122.445	155.14285	111	1,236	101	42.761921	5.494965	3.062144	620	307	10.964286	1.543367	16.490807	9.086245	7.601749	4.238986	2.761718	1.782541	0.588957	0.313319	0.180994	0.08651	0.046029	0.024418	1,971.4138	60.088562	5.263839	29	0.939956	8.5	3.333333	2.854167	1.938333	1.3025	0.76254	0.430556	0.430091	0.289699	0.227832	0.293103	0.079365	0.069614	0.046151	0.031012	0.020609	0.013889	0.01536	0.010346	0.010356	0.57945	9,287	61.990993	105.0556	85.44455	16.416666	22	102	0	0	24	0	25	0	0	45	0	0	0	0	0	0	0	1,784.5652	1,798.6841	1,784.6599	2,549.2664	2,727.6111	2.363576	2.349227	2.363325	1.672545	1.56333	14	7	1	1.947965	21.560114	13.301733	13.389079	9.078476	7.15878	5.753656	21.060114	13.013058	12.980831	8.816287	6.924072	5.284923	0.752147	0.448726	0.309067	0.179924	0.115401	0.077719	3.712405	229.84204	24.722864	10.661153	10.367172	9.413365	0.593665	0.315609	0.166578	0.101651	72.527779	0	1	1	28	29	9	11	2	0	0	0	22	-11	0.321429	-2.444444	0	520.50769	25.13673	495.37097	89.514565	33.71759	99.352493	0	9.067244	1.91697	8.59645	0	0	278.34238	52.778385	30.791382	16.22077	0	0	37.212799	61.106525	182.00537	92.936546	30.107586	9.368159	7.98017	0	0	1,494
Clc1cc2nc(n(c2cc1)C(CC(=O)NCCC(C)(C)C)CC)N	BACE_1495	null	4.022276	350.8862	3.9616	2	2	7	24	0	1	2	72.940002	53.528999	97.001701	42.597	1	1	0	1	1	0	1	1	1	1	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	4	4	0	3	1	0	1	2	2	1	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	20.1311	11.3512	0	9.8744	1.7161	0	1.7779	3.2426	4.0024	2.1313	0	9.7342	0	0	6.0093	0	0	0	6.1402	0	3.8162	0	17.1322	0	0	0	0	0	0	0	0	0	7.519	0	5.0328	2.8378	0	3.2915	1.7161	0	1.7779	1.6213	2.0012	2.1313	0	9.7342	0	0	6.0093	0	0	0	6.1402	0	3.8162	0	17.1322	0	0	0	0	0	0	0	0	0	7.519	0	122	263.60495	139	277.11111	34	15.314905	1.704142	1.892921	0.255531	1,447	5.242754	23.452873	16	2.721252	0.257565	2,080.896	83.823517	114.48828	51.333332	5,895	8,430.333	20.965279	9	5,680	11,195	120.58334	84	878	84	23.408255	5.288115	1.623784	491	242	10.083333	1.520833	14.895819	8.406705	7.39985	4.133405	2.655584	1.617889	0.620659	0.336268	0.205551	0.098414	0.051069	0.026095	1,282.2759	45.466339	4.795642	29	1.008805	7	2.666667	2.479167	1.378333	1.080278	0.517642	0.346372	0.281943	0.220934	0.163255	0.28	0.074074	0.072917	0.040539	0.034848	0.018487	0.017319	0.014839	0.012274	0.010203	0.565297	5,777	51.605099	83.823517	72.654991	12.916667	22	18	0	0	24	0	0	0	0	9	0	0	0	0	0	0	0	1,202.7427	1,214.1671	1,202.6263	1,533.5171	1,616.339	2.27507	2.258225	2.275122	1.772836	1.678103	13	7	0.857143	1.878341	18.405413	11.497202	11.502833	7.78912	6.302676	4.774009	17.905413	11.208528	11.094585	7.526931	6.067968	4.305275	0.746059	0.448341	0.308183	0.179213	0.116692	0.075531	3.445203	184.28845	20.763979	8.89973	9.113388	7.699741	0.589633	0.309847	0.167549	0.097367	53.527779	0	1	1	24	25	9	11	2	0	0	0	22	-11	0.375	-2.444444	0	473.80936	0	473.80936	68.131325	31.329676	65.467857	0	9.067244	1.91697	8.59645	0	0	289.29984	-0.300915	37.570381	9.441768	0	0	68.129974	27.375355	232.29651	51.840363	30.107586	9.368159	7.98017	0	0	1,495
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OC)ccc1)C	BACE_1496	null	4.003051	420.52081	0.7071	2	1	4	29	0	4	4	71.459999	69.334999	108.2934	50.412998	1	1	0	1	1	0	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	1	1	0	0	0	1	0	0	0	1	0	0	2	5	0	8	1	0	0	4	0	1	0	0	0	0	1	0	1	0	0	1	0	0	2	1	0	0	0	1	0	0	0	1	0	0	8.9634	14.2755	0	27.874901	2.3186	0	0	7.6669	0	1.1079	0	0	0	0	5.1069	0	3	0	0	3.3504	0	0	33.072899	8.0518	0	0	0	17.2451	0	0	0	-2.9726	0	0	4.4817	2.8551	0	3.4844	2.3186	0	0	1.9167	0	1.1079	0	0	0	0	5.1069	0	3	0	0	3.3504	0	0	16.5364	8.0518	0	0	0	17.2451	0	0	0	-2.9726	0	0	160	397.02368	192	314.23077	50	20.860083	1.891304	2.053023	0.218949	2,250	5.541872	27.202093	25	2.90525	0.224814	456.14252	116.67175	145.6485	62.666668	9,765	15,703.154	27.845423	11	10,151	26,106.615	155.17241	110	1,310	125	40.028831	5.879492	5.470003	681	315	10.862069	1.757432	16.988716	10.387582	8.673585	6.738631	5.14299	3.43265	0.585818	0.324612	0.1807	0.105291	0.059802	0.035027	1,673.8667	143.12222	3.851643	1,080	0.973836	8.5	4	3.541667	2.223889	1.316111	0.923311	0.428819	0.345947	0.175941	0.177127	0.265625	0.083333	0.070833	0.045385	0.028002	0.021984	0.014787	0.013838	0.00765	0.008051	0.551438	9,456	69.534645	116.67175	95.613152	15.777778	11	44	7	18	0	0	24	12	25	0	0	0	5	0	0	0	0	1,804.1608	1,863.2539	1,803.521	2,518.4355	2,631.1262	1.755237	1.697654	1.755596	1.27134	1.218872	14	7	1	1.425235	20.898054	14.64838	14.658045	11.944928	10.416288	7.664751	20.648054	13.827266	13.383252	10.868355	9.286524	6.340158	0.712002	0.432102	0.278818	0.169818	0.107983	0.068174	3.886222	268.79611	22.628569	9.126907	7.815175	7.121685	0.596616	0.349429	0.193854	0.111048	68.888885	0	1	3	29	32	22	23	4	3	0.75	1.333333	43	-20	0.758621	-1.818182	0.136364	493.09644	-3.499548	496.59601	53.194637	65.761696	56.163185	9.751966	2.646255	15.429726	0	0	17.775217	272.37375	6.252418	0	17.775217	39.507309	-0.619862	25.739992	53.205711	134.00133	180.63701	21.89237	0	2.37307	0	12.331894	1,496
S(=O)(=O)(N(C)c1cc(cc(NCCC([NH3+])(Cc2ccccc2)CO)c1)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1498	null	4	543.67322	1.6091	3	4	12	38	0	3	3	134.75999	96.168999	147.14	68.156998	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	4	0	12	1	0	1	6	0	1	1	0	0	0	2	0	0	0	0	1	0	1	3	0	0	0	0	1	0	0	0	1	0	0	11.6149	10.3905	0	42.767502	1.1678	0	1.0309	11.9535	0	1.3298	8.8112	0	0	0	11.8513	0	0	0	0	3.0884	0	16.1968	50.071899	0	0	0	0	16.512699	0	0	0	-2.7669	0	0	3.8716	2.5976	0	3.564	1.1678	0	1.0309	1.9922	0	1.3298	8.8112	0	0	0	5.9256	0	0	0	0	3.0884	0	16.1968	16.690599	0	0	0	0	16.512699	0	0	0	-2.7669	0	0	194	507.02368	221	414.76923	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	35,276.77	46.947369	13	21,698	58,516.617	272	188	3,192	206	56.996449	6.139741	5.27415	1,132	546	14.368421	2.124654	22.245331	12.970962	10.480105	6.941795	4.23535	2.339766	0.585403	0.324274	0.183861	0.103609	0.054299	0.029247	4,573	203.7399	5.9256	216	0.972822	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	121.1928	21.527779	35	98	21	43	0	0	48	18	50	0	0	0	12	0	0	0	0	4,172.5728	4,277.9653	4,171.8623	5,371.563	5,571.3018	1.944559	1.89945	1.944699	1.519974	1.464633	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	95.722221	0	0	3	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	679.80841	7.06141	672.74701	66.917152	114.57727	131.45996	0	7.650058	15.048901	0	0	17.775217	326.37982	23.699907	24.717337	24.554218	33.175568	0	60.059982	58.498222	203.80066	177.69632	20.730703	0	15.87979	0	36.995682	1,498
S(CCC([NH3+])(Cc1ccccc1)CO)c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1	BACE_1499	null	4	560.72357	2.3422	3	3	12	38	0	3	3	148.03	95.501999	149.85271	69.806	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	1	0	1	1	0	0	0	0	1	1	0	0	1	0	0	3	4	0	12	1	0	1	6	0	1	1	0	0	0	1	0	0	0	0	1	0	1	3	0	0	0	0	1	1	0	0	1	0	0	11.5607	10.341	0	42.518002	1.1606	0	1.0113	11.8533	0	1.3215	8.7545	0	0	0	5.4383	0	0	0	0	3.0595	0	16.092899	49.756001	0	0	0	0	16.469999	3.2988	0	0	-2.7671	0	0	3.8536	2.5852	0	3.5432	1.1606	0	1.0113	1.9756	0	1.3215	8.7545	0	0	0	5.4383	0	0	0	0	3.0595	0	16.092899	16.5853	0	0	0	0	16.469999	3.2988	0	0	-2.7671	0	0	194	491.46811	221	394.76923	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	81.666664	21,417	34,596.77	46.947369	13	21,698	56,240.719	272	188	3,192	206	55.713482	6.158259	5.255631	1,132	546	14.368421	2.124654	22.15358	12.860208	10.348817	6.831976	4.102171	2.230133	0.582989	0.321505	0.181558	0.10197	0.052592	0.027877	4,573	203.7399	5.9256	216	0.964516	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	125.27992	21.222221	22	76	29	32	0	0	48	40	50	0	0	5	23	0	0	0	0	3,853.8765	4,323.5127	3,852.6458	5,027.7227	4,914.8604	2.116487	1.87824	2.116955	1.632411	1.677978	19	10	0.9	1.574463	28.527628	19.246277	19.24329	14.478936	10.666912	7.250873	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	33.443367	15.422601	14.118096	13.573256	0.592513	0.329227	0.152828	0.084223	95.055557	0	0	3	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	673.05994	7.06141	665.99854	63.440266	114.57727	114.6451	0	7.650058	11.527118	0	0	17.775217	343.44492	23.699907	17.938335	24.554218	33.175568	17.065081	60.059982	58.498222	196.80199	177.69632	10.694842	0	15.87979	0	36.995682	1,499
S(=O)(=O)(CCC([NH3+])(Cc1ccccc1)CO)c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1	BACE_1500	null	4	592.72241	1.3264	4	3	12	40	0	4	3	165.25	108.586	150.70081	70.643997	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	4	0	12	1	0	1	6	0	1	1	0	0	0	1	0	0	0	0	1	0	1	5	0	0	0	0	1	0	0	0	2	0	0	11.1354	8.2242	0	40.324001	1.0022	0	0.7517	9.7823	0	0.9188	8.5689	0	0	0	5.2801	0	0	0	0	2.8184	0	16.077499	86.4217	0	0	0	0	16.488199	0	0	0	-6.1065	0	0	3.7118	2.056	0	3.3603	1.0022	0	0.7517	1.6304	0	0.9188	8.5689	0	0	0	5.2801	0	0	0	0	2.8184	0	16.077499	17.2843	0	0	0	0	16.488199	0	0	0	-3.0532	0	0	208	563.04736	239	393.53845	64	25.829895	1.72043	1.907412	0.196761	5,642	7.233333	35.804333	27	3.244589	0.209277	981,010.75	177.13637	224.79944	86.333336	23,271	38,962.152	50.200001	15	23,464	65,635.5	282.10001	192	3,604	226	81.667961	6.597717	5.908336	1,178	570	14.25	2.125	23.268934	13.798312	11.591229	7.811695	4.846973	3.068581	0.581723	0.328531	0.186955	0.10701	0.057702	0.032644	5,001	211.93536	5.649711	216	0.985594	13	6.222222	3	2.924444	2.458333	1.484082	0.989583	0.850844	0.638125	0.462606	0.309524	0.100358	0.046875	0.048741	0.036152	0.021508	0.015462	0.014421	0.010461	0.008116	0.603503	29,467	95.500687	177.13637	134.3537	23.055555	22	108	29	32	0	0	102	54	74	0	0	5	23	0	0	0	0	4,150.3481	4,683.1431	4,149.0386	5,474.1807	5,326.6611	2.295978	2.022221	2.296488	1.750199	1.808665	19	10	0.9	1.682542	30.216969	20.347248	21.384165	15.960529	11.098194	8.39399	29.716969	18.631796	18.650066	14.10456	9.792154	6.961029	0.742924	0.443614	0.300808	0.193213	0.116573	0.074054	4.6248	389.28461	35.420456	15.288655	13.642332	13.538279	0.603393	0.334481	0.14849	0.087869	107.69444	0	0	3	40	42	18	18	3	3	1	1	33	-15	0.45	-1.666667	0.166667	687.5741	7.06141	680.5127	63.440266	112.36108	148.44052	0	7.650058	11.527118	0	0	17.775217	326.37982	23.699907	17.938335	58.349648	33.175568	0	60.059982	58.498222	192.65492	181.84338	8.478651	0	15.87979	0	36.995682	1,500
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)COC)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1501	null	4	558.68457	1.9505	4	2	13	39	0	3	3	120.96	96.668999	148.39909	69.278	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	1	0	0	1	1	0	0	0	1	0	0	0	1	0	0	4	4	0	12	1	0	1	6	0	1	1	0	0	0	1	0	0	0	0	1	0	0	3	2	0	0	0	1	0	0	0	1	0	0	15.7862	9.922	0	43.014198	1.1708	0	1.0368	12.1023	0	1.3666	8.8958	0	0	0	5.4818	0	0	0	0	3.0969	0	0	50.190701	19.229401	0	0	0	16.5425	0	0	0	-2.7669	0	0	3.9465	2.4805	0	3.5845	1.1708	0	1.0368	2.0171	0	1.3666	8.8958	0	0	0	5.4818	0	0	0	0	3.0969	0	0	16.7302	9.6147	0	0	0	16.5425	0	0	0	-2.7669	0	0	198	539.02368	225	426.76923	59	25.829895	1.772727	1.939257	0.196761	5,516	7.443995	35.348301	24	3.254801	0.221088	126,572.44	166.66438	219.34348	84.666664	22,802	37,605.461	48.528599	13	23,063	62,378	282.8718	195	3,427	216	56.978161	6.182086	5.277137	1,165	563	14.435898	2.139382	23.114614	13.179008	10.690599	6.809218	4.419408	2.348685	0.592682	0.321439	0.184321	0.100136	0.054561	0.028642	4,898	212.76176	5.982842	216	0.964318	11	4.888889	2.875	2.186667	1.833333	1.035102	0.786458	0.714538	0.536875	0.483114	0.268293	0.084291	0.048729	0.038363	0.031609	0.017252	0.014299	0.013232	0.009419	0.008627	0.525486	29,597	90.498917	166.66438	125.23868	22.277779	22	90	16	32	0	0	72	24	62	0	0	0	12	0	0	0	0	4,392.3779	4,500.1729	4,391.9404	6,148.7935	6,429.3955	1.990744	1.946099	1.990751	1.431137	1.368678	19	10	0.9	1.590009	28.881182	19.292154	19.029945	13.917695	10.435729	6.618504	28.631182	18.397816	17.619263	13.116831	10.014134	6.322569	0.734133	0.448727	0.30378	0.192895	0.123631	0.077105	4.692616	364.84888	33.937439	15.778211	14.447964	13.730052	0.587576	0.323956	0.158574	0.085494	96.222221	0	0	3	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	704.18182	7.06141	697.12042	82.089569	97.938774	126.46524	0	10.296313	10.364537	0	0	17.775217	359.25217	27.069883	17.938335	24.554218	33.175568	0	60.059982	61.144478	157.06944	254.11337	24.369392	0	7.691464	0	36.995682	1,501
O(C)c1cc(ccc1)C(=O)NCC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1	BACE_1502	null	4	571.66669	4.3661	6	3	12	42	0	2	4	125.79	99.668999	158.8194	72.942001	1	1	0	1	1	0	1	1	1	0	0	0	0	0	1	0	0	0	1	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	3	5	0	13	2	0	3	4	2	0	0	0	0	0	2	0	0	0	1	1	1	1	3	1	0	0	0	0	0	0	0	0	0	0	12.6008	12.7672	0	44.883801	1.6385	0	2.9464	7.6799	3.2947	0	0	0	0	0	11.0221	0	0	0	6.224	3.7761	2.9472	17.1185	51.770599	7.6801	0	0	0	0	0	0	0	0	0	0	4.2003	2.5534	0	3.4526	0.8192	0	0.9821	1.92	1.6474	0	0	0	0	0	5.511	0	0	0	6.224	3.7761	2.9472	17.1185	17.256901	7.6801	0	0	0	0	0	0	0	0	0	0	212	578	247	565	66	29.531199	1.880597	2.020053	0.184018	6,563	7.622532	37.309246	25	3.305443	0.209625	9,355.6533	187.70828	240.3577	91.5	27,548	44,970	54.405895	13	28,334	74,769	312.5238	212	4,222	252	55.30658	6.682232	2.447224	1,334	634	15.095238	2.061225	24.117636	13.985996	10.124035	7.070648	4.534776	2.784923	0.574229	0.3108	0.165968	0.088383	0.04675	0.024645	5,850.5977	350.60553	6.067563	1,044	0.9324	7.5	4.888889	3.201389	2.530556	1.698333	1.082585	0.784793	0.721372	0.470949	0.369866	0.166667	0.080146	0.048506	0.038932	0.024975	0.01592	0.011891	0.010767	0.007029	0.005871	0.404832	35,857	100.01883	187.70828	127.83478	23.25	54	174	0	0	0	0	84	0	0	0	0	0	0	0	0	0	0	5,456.5771	5,463.3066	5,457.6909	7,159.6836	7,610.0737	1.666567	1.664515	1.666234	1.280008	1.205911	20	10	1	1.390454	30.061903	20.316101	17.599888	14.95882	11.352365	8.357134	30.061903	20.316101	17.599888	14.95882	11.352365	8.120134	0.71576	0.451469	0.288523	0.186985	0.117035	0.075186	4.966731	417.27386	34.865185	17.629669	14.325068	14.634802	0.570181	0.338698	0.178405	0.103914	99.666664	0	1	3	42	45	21	22	4	3	0.75	1.333333	41	-19	0.5	-1.809524	0.142857	727.16272	0	727.16272	76.446808	111.01847	135.06419	32.300713	8.759065	5.065188	0	0	0	358.50827	26.390463	60.035397	16.925728	0	0	66.235069	66.477661	238.65556	192.14145	26.711847	0	23.571255	0	10.018279	1,502
OC(C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1)C[NH2+]C1CC1	BACE_1504	null	4	478.60641	3.3996	4	3	11	35	0	2	4	104.07	76.500999	130.1131	60.743	1	1	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	2	6	0	9	3	0	2	2	2	0	0	0	1	0	1	0	0	0	1	1	1	1	2	0	0	0	0	0	0	0	0	0	0	0	9.1103	17.7362	0	32.698002	5.4225	0	2.3259	4.6017	3.5387	0	0	0	5.275	0	5.9442	0	0	0	6.2815	3.8448	3.0475	17.374701	35.111599	0	0	0	0	0	0	0	0	0	0	0	4.5551	2.956	0	3.6331	1.8075	0	1.1629	2.3009	1.7694	0	0	0	5.275	0	5.9442	0	0	0	6.2815	3.8448	3.0475	17.374701	17.555799	0	0	0	0	0	0	0	0	0	0	0	180	431	211	436	53	25.254532	1.926606	2.057637	0.19899	3,882	6.52437	32.05106	23	3.084031	0.214876	901.37897	146.11307	188.27466	75.5	16,574	24,828	39.5951	11	17,198	37,962	221.82857	153	2,409	183	39.521938	6.49359	2.034222	924	434	12.4	1.954286	20.560652	12.552657	9.490889	6.719453	4.419138	2.892748	0.587447	0.330333	0.182517	0.098815	0.053243	0.028641	3,432.1609	245.16304	4.940142	522	0.990999	6	4.055556	2.673611	2.063333	1.371944	0.88839	0.668438	0.536958	0.329082	0.230489	0.157895	0.082766	0.050445	0.03821	0.023654	0.015317	0.012153	0.009944	0.006716	0.005622	0.397101	18,287	81.565895	146.11307	106.08686	18.75	54	77	0	0	0	0	20	0	0	0	0	0	0	0	0	0	0	3,232.2856	3,236.4626	3,232.9414	4,228.2061	4,497.2935	1.687401	1.685217	1.687061	1.294373	1.218034	16	8	1	1.40065	24.785881	16.973566	14.865021	12.485308	9.511517	7.252575	24.785881	16.973566	14.865021	11.910393	9.511517	6.932242	0.708168	0.446673	0.285866	0.183237	0.114597	0.072971	4.514105	328.5	28.01939	15.421075	12.394446	12.345403	0.572653	0.337687	0.180541	0.107112	78	1	1	2	35	38	18	19	4	3	0.75	1.333333	35	-16	0.514286	-1.777778	0.166667	635.34442	6.230293	629.11414	63.809471	76.698479	124.06232	26.99811	6.401516	0	0	0	0	337.37454	18.41943	35.318058	16.925728	0	0	57.655075	40.737667	247.95662	143.65173	24.118269	0	15.87979	0	34.682064	1,504
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH3+])C1O	BACE_1505	null	4	351.23669	-0.2373	3	3	2	19	0	4	2	110.62	52.167	73.121101	33.41	0	1	0	1	1	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	1	0	3	0	3	3	0	0	3	0	0	1	0	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	1	0	1	0	5.7105	0	9.644301	3.4612	0	0	4.8332	0	0	7.5941	0	0	0	0	0	0	0	0	0	0	28.2505	31.4207	0	0	0	0	0	0	0	0	-2.3064	0	4	0	1.9035	0	3.2148	1.1537	0	0	1.6111	0	0	7.5941	0	0	0	0	0	0	0	0	0	0	14.1253	15.7103	0	0	0	0	0	0	0	0	-2.3064	0	4	100	240.09088	115	161.49858	29	12.136851	1.688889	1.894172	0.287043	704	4.116959	18.679464	15	2.249287	0.252886	320.88004	61.488491	81.495331	40.916668	2,939	4,754.9658	11.257618	8	2,816	7,448.4502	74.105263	53	401	50	36.827412	4.838945	4.776996	287	141	7.421053	1.135734	10.588524	6.639385	5.865891	4.097186	3.17708	1.719133	0.557291	0.331969	0.19553	0.117062	0.073886	0.040932	554.66669	24.711946	3.170887	36	0.995908	6.5	2.888889	2	1.448889	0.569444	0.466122	0.340278	0.192744	0.015625	0	0.325	0.096296	0.068966	0.062995	0.029971	0.024533	0.021267	0.017522	0.003906	0	0.650456	2,222	40.270634	61.488491	72.045456	10.652778	0	20	3	0	0	8	38	14	0	0	26	0	0	0	7	0	0	546.1601	595.92651	545.79089	666.48938	650.26831	2.44254	2.253312	2.443821	2.075415	2.132673	9	5	0.8	1.936554	15.456742	10.213398	11.066103	8.322743	6.660317	4.42944	14.206742	8.782495	9.03829	6.673337	5.100394	3.339036	0.747723	0.439125	0.301276	0.190667	0.118614	0.079501	2.955531	136.50911	16.646528	6.58417	6.278513	5.76861	0.610777	0.336391	0.159087	0.08868	51.722221	0	0	2	19	20	12	12	2	2	1	1	22	-10	0.631579	-1.666667	0.166667	331.02185	7.06141	323.96045	17.373621	40.465736	103.55399	0	2.646255	5.448194	0	0	0	161.53406	40.086136	0	33.795429	0	0	8.579997	54.601181	53.763214	82.253159	4.570404	0	16.376654	0	36.995682	1,505
O(C)c1nccc(c1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1507	null	3.935542	348.39841	3.2343	4	1	4	26	0	2	4	83.029999	58.334999	100.7447	46.744999	1	1	0	1	1	0	1	1	0	0	0	1	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	8	2	0	1	6	0	0	0	1	0	0	0	0	0	0	2	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	7.1324	2.5497	0	27.792601	3.2279	0	0.875	12.0421	0	0	0	9.056	0	0	0	0	0	0	11.7826	0	2.726	0	14.7202	7.2729	0	0	0	0	0	0	0	0	0	0	3.5662	2.5497	0	3.4741	1.614	0	0.875	2.007	0	0	0	9.056	0	0	0	0	0	0	5.8913	0	2.726	0	14.7202	7.2729	0	0	0	0	0	0	0	0	0	0	142	364	171	382	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	8,327	13,820	25.23077	10	8,760	23,817	145.53847	108	976	100	22.811632	4.9175	1.777655	660	303	11.653846	1.93787	14.716097	8.503875	6.594036	4.943158	3.293577	2.124319	0.566004	0.293237	0.157001	0.088271	0.047051	0.02689	1,398	132.59932	4.578142	648	0.879711	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	78.843056	13.5	43	62	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	1,458.2202	1,458.9283	1,458.3684	1,691.0631	1,747.631	1.589624	1.588969	1.589492	1.410392	1.372999	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	58.333332	1	0	3	26	29	21	21	4	4	1	1	38	-17	0.807692	-1.619048	0.190476	407.1543	0	407.1543	26.076656	79.817131	67.655754	20.673861	6.257994	0	4.988153	0	7.407086	194.27768	9.751966	30.490465	18.883535	0	0	34.319988	26.476229	119.52332	123.95773	20.071724	16.775246	0	6.904104	0	1,507
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH3+])C1	BACE_1512	null	3.823909	415.4234	-0.4666	3	3	7	27	0	5	2	128.63	85.472	91.871597	39.179001	1	1	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	0	0	1	4	0	2	4	0	0	4	0	1	1	1	0	0	0	0	0	0	0	0	0	1	1	2	0	0	0	4	0	0	1	0	0	0	3.1891	6.8443	0	5.7634	2.2864	0	0	3.38	0	-4.069	7.7312	8.8892	0	0	0	0	0	0	0	0	0	15.9273	16.054001	14.5418	0	0	0	65.683601	0	0	-0.0199	0	0	0	3.1891	1.7111	0	2.8817	0.5716	0	0	0.845	0	-4.069	7.7312	8.8892	0	0	0	0	0	0	0	0	0	15.9273	16.054001	7.2709	0	0	0	16.4209	0	0	-0.0199	0	0	0	138	493.13223	159	350.63635	43	16.818983	1.661539	1.864374	0.243837	1,880	5.356125	25.562254	18	2.652262	0.229641	10,992.982	101.38982	132.80125	64.333336	7,587	14,894.909	22.249657	11	7,296	27,429.637	139.25926	100	1,060	89	70.097832	6.129513	5.976704	520	259	9.592592	1.563786	14.760802	8.355621	6.7547	4.5473	3.151596	1.75814	0.546696	0.298415	0.164749	0.092802	0.053417	0.028357	1,609.3334	50.836483	4.24262	36	0.895245	8.5	3.777778	2.75	2.048889	1.131944	0.915102	0.623264	0.373646	0.26	0.231405	0.303571	0.092141	0.063953	0.052536	0.029024	0.022878	0.017313	0.014371	0.012381	0.01157	0.608168	7,437	60.342068	101.38982	88.979477	18.361111	9	52	11	62	0	0	44	22	110	0	0	0	37	0	0	27	0	1,512.311	1,557.0914	1,509.0233	2,282.9985	2,440.1045	2.516152	2.454837	2.520272	1.734361	1.637472	12	6	1	2.029509	20.641682	13.220017	13.218284	9.927618	7.833029	5.526107	20.353006	12.523094	12.429996	9.187983	6.946403	4.888084	0.753815	0.447253	0.303171	0.18751	0.117736	0.07884	3.573785	222.4043	23.542738	9.845631	8.261428	8.58493	0.598545	0.33644	0.164469	0.092342	85.175926	0	0	2	27	28	12	12	2	2	1	1	22	-10	0.444444	-1.666667	0.166667	471.68848	7.06141	464.62704	45.613331	46.651539	92.157684	9.751966	56.701672	15.429726	0	0	17.775217	187.60733	43.456108	12.853045	34.672932	54.055416	0	0	31.698458	90.973213	128.75516	27.33782	0.980913	8.188327	0	38.717075	1,512
s1c(ccc1C)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1513	null	3.782516	337.43869	3.868	2	1	3	24	0	2	4	89.150002	51.667999	97.739799	45.794998	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	2	1	0	7	2	0	1	6	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	7.7296	2.5738	0	25.326	3.2918	0	0.8866	13.1835	0	0	0	9.0336	0	0	0	0	0	0	6.1665	0	2.7313	0	14.6563	0	0	0	0	0	0	2.7935	0	0	0	0	3.8648	2.5738	0	3.618	1.6459	0	0.8866	2.1972	0	0	0	9.0336	0	0	0	0	0	0	6.1665	0	2.7313	0	14.6563	0	0	0	0	0	0	2.7935	0	0	0	0	134	294.44446	162	314.33334	37	17.917595	1.945946	2.109744	0.236244	1,500	5.434783	23.663416	22	2.871654	0.271667	196.98224	85.012863	115.41319	50.5	6,692	10,004.667	21.833334	10	7,083	15,460	125	93	768	86	18.542034	4.88368	1.757812	573	261	10.875	1.8125	13.691533	8.029269	6.417454	4.690717	3.018359	2.11521	0.570481	0.29738	0.160436	0.088504	0.04791	0.026775	1,107.1	113.26192	4.281539	540	0.892141	5.5	3.444444	1.986111	1.406667	0.757222	0.425306	0.376772	0.229781	0.115941	0.130807	0.203704	0.093093	0.053679	0.046889	0.029124	0.019332	0.017942	0.012094	0.007729	0.010062	0.483585	6,372	53.51807	85.012863	75.128029	11.694445	6	10	31	0	0	0	0	11	0	0	0	0	0	0	0	0	0	1,128.756	1,165.7911	1,128.8088	1,285.578	1,297.3588	1.63716	1.590679	1.637095	1.462315	1.452785	14	7	1	1.245563	17.198124	11.933125	11.690246	10.119201	7.32182	5.931041	16.84457	11.524878	10.961744	8.957019	6.849331	4.805399	0.701857	0.426847	0.274044	0.17914	0.10872	0.066742	3.717286	197.99689	17.891075	8.46	7.74	6.306604	0.601687	0.358853	0.185268	0.10634	51.666668	1	1	2	24	27	20	20	4	4	1	1	36	-16	0.833333	-1.6	0.2	372.37518	0	372.37518	23.403706	79.817131	47.451828	0	4.301667	0	7.188113	0	0	210.21274	0	30.490465	9.441768	0	15.935058	34.319988	34.540588	130.98007	80.32325	20.071724	9.368159	0	6.904104	0	1,513
O=C1N(C)C(=NC(=C1)CCc1ccccc1)N	BACE_1515	null	3.767004	229.27769	2.4546	2	1	3	17	0	0	2	60.91	39.667999	68.371498	31.541	1	1	0	1	0	0	1	1	0	0	0	1	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	6	0	0	1	3	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	3.5877	4.798	0	20.8708	0	0	0.8572	5.9347	0	0	0	8.8306	0	0	0	0	0	0	5.9799	0	2.6794	0	14.2265	0	0	0	0	0	0	0	0	0	0	0	3.5877	2.399	0	3.4785	0	0	0.8572	1.9782	0	0	0	8.8306	0	0	0	0	0	0	5.9799	0	2.6794	0	14.2265	0	0	0	0	0	0	0	0	0	0	0	84	222	95	225	23	11.731386	1.854546	1.993878	0.291961	568	4.176471	17.334387	11	2.418961	0.291903	57.974133	50.196033	71.149971	36.5	2,429	4,069	10.657439	5	2,390	6,446	66.823532	49	303	42	14.937393	4.514939	1.777258	280	135	7.941176	1.134948	9.758341	5.529581	3.988531	2.735113	1.65182	0.875449	0.57402	0.307199	0.166189	0.094314	0.050055	0.031266	455.66666	22.622559	3.659281	36	0.921597	3.5	1.777778	0.9375	0.875556	0.236111	0.204082	0.236111	0.123457	0.06125	0.012346	0.194444	0.074074	0.040761	0.054722	0.018162	0.015699	0.018162	0.012346	0.01225	0.012346	0.440621	1,860	33.790405	50.196033	50.884506	9.25	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	437.04761	437.36749	437.09924	515.73505	536.7561	2.212899	2.211347	2.212652	1.899461	1.831845	10	5	1	1.714662	12.250712	8.164703	7.232501	5.913282	4.320855	2.41933	12.250712	8.164703	7.232501	5.913282	4.320855	2.41933	0.72063	0.453595	0.301354	0.203906	0.130935	0.086405	2.978074	109.87766	13.432098	6.25	5.928166	4.938272	0.576751	0.32997	0.158523	0.081015	39.666668	0	0	2	17	18	12	12	2	2	1	1	22	-10	0.705882	-1.666667	0.166667	297.31204	0	297.31204	20.646381	71.237137	47.451828	0	2.34534	0	4.988153	0	0	150.64319	0	30.490465	9.441768	0	0	42.899986	10.974903	102.58797	64.572937	20.071724	9.368159	0	6.904104	0	1,515
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3ocnn3)c2cc1)(C)C	BACE_1516	null	3.733063	380.87061	4.0056	4	0	5	27	0	1	4	63.310001	56.695999	107.7117	49.074001	1	1	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	2	2	0	9	1	0	1	5	0	1	0	0	0	0	1	0	0	1	2	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	9.2816	4.9322	0	31.3276	1.1718	0	2.2	10.9405	0	1.2225	0	0	0	0	5.9078	0	0	7.4545	10.6212	0	0	0	0	0	7.3174	0	0	0	0	0	0	0	7.8625	0	4.6408	2.4661	0	3.4808	1.1718	0	2.2	2.1881	0	1.2225	0	0	0	0	5.9078	0	0	7.4545	5.3106	0	0	0	0	0	7.3174	0	0	0	0	0	0	0	7.8625	0	146	339.60495	170	372.11111	40	20.166935	1.98773	2.110497	0.222679	1,779	5.068376	25.38983	22	2.503258	0.214708	90.316109	104.61043	131.30229	57.333332	7,841	11,916.777	20.362141	9	8,251	18,514.777	131.77777	91	1,101	92	19.22727	2.107112	1.508261	551	253	9.37037	1.171468	15.31557	8.952805	7.414704	4.628521	3.372146	2.050849	0.567243	0.298427	0.172435	0.085713	0.048174	0.02501	1,423.7715	130.29642	3.58658	1,050	0.89528	6.5	2.666667	1.840278	1.77	1.0275	0.679274	0.511302	0.332593	0.173434	0.094074	0.216667	0.062016	0.046007	0.04425	0.025061	0.014767	0.012471	0.009503	0.008672	0.008552	0.439412	6,569	63.063038	104.61043	83.826546	13.416667	21	12	0	0	31	0	0	0	0	9	0	0	0	0	0	0	0	1,426.6594	1,439.4237	1,426.5232	1,802.7637	1,895.7942	1.803147	1.791254	1.803169	1.421506	1.34994	12	6	1	1.456384	19.35516	13.288609	12.863005	9.833476	8.09697	6.12533	18.85516	12.999933	12.454757	9.571287	7.862262	5.40846	0.698339	0.433331	0.289645	0.177246	0.112318	0.07024	3.815623	239.85796	20.717508	9.078235	9.667753	6.965867	0.58664	0.323073	0.180994	0.108359	56.694443	0	1	3	27	30	21	22	4	3	0.75	1.333333	41	-19	0.777778	-1.809524	0.142857	433.27005	0	433.27005	29.260067	83.815163	58.623249	8.761539	17.356876	1.91697	0	0	0	233.53619	8.761539	16.485821	0	0	23.060047	78.387062	51.392601	113.84894	92.123314	27.849409	0	21.361324	0	0	1,516
Clc1cc2nc(n(c2cc1)CCCC(=O)NC(C)C)N	BACE_1517	null	3.714443	294.77991	2.3212	2	2	5	20	0	0	2	72.940002	46.778999	79.083199	35.257	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	2	3	0	3	1	0	1	2	2	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	9.0046	7.3066	0	9.402	1.8365	0	1.5829	3.0091	3.733	0	0	9.2062	0	0	5.5038	0	0	0	5.7864	0	3.5205	0	15.6977	0	0	0	0	0	0	0	0	0	7.229	0	4.5023	2.4355	0	3.134	1.8365	0	1.5829	1.5045	1.8665	0	0	9.2062	0	0	5.5038	0	0	0	5.7864	0	3.5205	0	15.6977	0	0	0	0	0	0	0	0	0	7.229	0	100	241.60493	114	252.11111	27	13.235463	1.764706	1.938226	0.274872	910	4.789474	20.13892	13	2.665957	0.285232	259.68826	63.386219	89.791107	43.333332	3,766	5,824.4443	15.9	7	3,632	8,422.5557	91	65	520	64	19.93111	4.590436	1.605522	382	187	9.35	1.385	11.688712	6.6774	5.080444	2.975027	2.048432	1.177264	0.584436	0.317971	0.175188	0.085001	0.048772	0.025048	781.13794	33.103531	4.476294	29	0.953914	5	2.222222	2.076389	0.773333	0.5525	0.305306	0.250035	0.193248	0.170633	0.045404	0.238095	0.076628	0.076903	0.032222	0.030694	0.019082	0.015627	0.013803	0.013126	0.006486	0.516181	3,392	40.976147	63.386219	62.210812	10.916667	25	21	0	0	25	0	0	0	0	10	0	0	0	0	0	0	0	728.54517	737.72638	728.41095	944.26959	996.78735	2.192905	2.171806	2.193112	1.699536	1.609137	12	6	1	1.74798	15.198306	9.75791	9.292872	6.629139	5.474775	3.736244	14.698306	9.469235	8.884624	6.366951	5.240067	3.267511	0.734915	0.450916	0.306366	0.181913	0.124764	0.077798	3.20852	139.51767	16.820051	7.637944	7.887523	6.423531	0.580238	0.3116	0.17123	0.088954	46.777779	0	1	1	20	21	9	11	2	0	0	0	22	-11	0.45	-2.444444	0	368.35236	0	368.35236	43.070515	38.593037	65.467857	0	9.067244	1.91697	8.59645	0	0	201.64029	-0.300915	37.570381	9.441768	0	0	26.907076	50.8008	155.59442	40.882919	30.107586	9.368159	7.98017	0	0	1,517
Clc1cc2nc(n(c2cc1)CCCC(=O)N(Cc1cc(F)ccc1)C)N	BACE_1518	null	3.712198	374.83969	3.5898	2	1	6	26	0	0	3	64.150002	63.779999	99.6427	46.255001	1	1	0	1	0	0	1	1	1	0	0	1	0	0	0	0	0	0	1	1	1	0	1	0	0	0	0	1	0	0	0	0	1	0	1	4	0	7	0	0	1	4	2	0	0	1	0	0	0	0	0	0	1	1	1	0	1	0	0	0	0	1	0	0	0	0	1	0	4.0974	9.0803	0	21.635401	0	0	1.5062	5.7504	3.6591	0	0	9.2832	0	0	0	0	0	0	5.8158	3.6036	3.4963	0	16.417101	0	0	0	0	16.2815	0	0	0	0	7.2806	0	4.0974	2.2701	0	3.0908	0	0	1.5062	1.4376	1.8296	0	0	9.2832	0	0	0	0	0	0	5.8158	3.6036	3.4963	0	16.417101	0	0	0	0	16.2815	0	0	0	0	7.2806	0	134	361.60495	155	355.11111	38	18.205276	1.857143	2.014161	0.23437	1,945	5.984615	25.58371	18	2.936044	0.274269	377.08356	92.544243	129.77394	56.833332	8,347	13,829	23.094675	9	8,607	23,228.555	149.61539	112	978	91	31.364639	5.31257	1.966747	654	307	11.807693	1.683432	14.453048	8.334974	6.237951	4.246695	2.833174	1.607771	0.555886	0.297678	0.159947	0.086667	0.048848	0.02552	1,676.8448	107.93744	6.029944	174	0.893033	6	3.111111	2.451389	1.275556	0.726111	0.468571	0.37415	0.214427	0.176875	0.143255	0.214286	0.079772	0.06451	0.039861	0.025933	0.018022	0.014966	0.009747	0.009309	0.007163	0.476406	8,918	56.550781	92.544243	81.126015	14.166667	25	21	0	39	25	0	0	0	7	10	0	0	0	0	0	0	15	1,572.7699	1,585.9312	1,571.8192	2,032.157	2,155.543	1.689458	1.679091	1.69007	1.318423	1.244947	15	8	0.875	1.380381	19.181435	12.724236	11.886225	9.439429	7.342111	5.070651	18.681435	12.435561	11.477976	9.17724	7.107403	4.601918	0.718517	0.444127	0.294307	0.187291	0.122541	0.079343	3.840656	206.23091	21.11425	9.739368	9.445834	7.90921	0.58544	0.33451	0.173803	0.095941	63.777779	0	1	2	26	28	15	17	3	1	0.333333	3	33	-16	0.576923	-2.133333	0.066667	431.07544	0	431.07544	34.274082	72.913025	55.431999	0	11.713498	7.597144	8.59645	0	17.775217	222.77403	-0.300915	30.791382	27.921942	0	0	44.06707	62.313335	139.25085	83.931549	25.751898	9.368159	7.98017	0	0	1,518
O=C1N(C)C(=NC(=C1)CCc1ccc(cc1)-c1ccccc1)N	BACE_1519	null	3.69897	305.37369	3.973	2	1	4	23	0	0	3	60.91	51.001999	93.507698	44.465	1	1	0	1	0	0	1	1	0	0	0	1	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	10	0	0	1	5	0	0	0	1	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	3.6249	4.8434	0	35.938099	0	0	0.8839	10.851	0	0	0	8.987701	0	0	0	0	0	0	6.117	0	2.7219	0	14.5555	0	0	0	0	0	0	0	0	0	0	0	3.6249	2.4217	0	3.5938	0	0	0.8839	2.1702	0	0	0	8.987701	0	0	0	0	0	0	6.117	0	2.7219	0	14.5555	0	0	0	0	0	0	0	0	0	0	0	118	290	136	307	34	16.701199	1.943662	2.067084	0.244696	1,396	5.517787	23.067823	16	2.876853	0.288565	116.08187	77.732704	109.96183	48.5	6,071	9,777	20.495274	7	6,295	15,990	121.3913	91	699	77	16.923815	4.716476	1.785254	539	252	10.956522	1.792061	13.067742	7.600948	5.565881	3.953347	2.501608	1.36085	0.568163	0.304038	0.163702	0.091938	0.049051	0.028954	1,066.3334	77.228493	4.723301	216	0.912114	4.5	2.666667	1.1875	1.017778	0.486111	0.362449	0.282986	0.188461	0.096875	0.09499	0.18	0.078431	0.034926	0.039145	0.022096	0.018122	0.014894	0.011086	0.00692	0.007307	0.405621	6,028	49.10696	77.732704	68.682465	11.75	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,077.2976	1,077.7673	1,077.373	1,192.1857	1,222.9397	1.746564	1.745884	1.746456	1.600106	1.565725	14	7	1	1.35788	16.233841	11.13103	9.90736	8.396445	6.398922	3.805413	16.233841	11.13103	9.90736	8.396445	6.398922	3.805413	0.705819	0.445241	0.291393	0.195266	0.125469	0.080966	3.632576	173.62854	17.811199	8.392734	7.612457	6.499333	0.580331	0.337737	0.16824	0.088893	51	0	0	3	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	1,519
Brc1cc(ccc1)C12N=C(OC1CCCC2)N	BACE_1521	null	3.69897	295.17499	3.5091	2	0	1	17	0	2	3	47.610001	34.834	69.281898	30.542999	0	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	4	0	4	1	0	1	2	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	11.7059	0	14.173	1.4621	0	1.4244	4.5117	0	0.9261	0	8.9771	0	0	0	0	0	6.5734	0	0	0	0	0	8.0142	0	0	0	0	0	0	0	0	0	4	0	2.9265	0	3.5433	1.4621	0	1.4244	2.2558	0	0.9261	0	8.9771	0	0	0	0	0	6.5734	0	0	0	0	0	8.0142	0	0	0	0	0	0	0	0	0	4	94	195.06721	114	215.03703	28	12.712215	1.980583	2.1123	0.280472	459	3.375	16.407469	16	1.903968	0.227288	16.062378	55.154762	67.50425	35.75	2,074	2,984.7036	8.235294	6	2,080	4,101.6665	54	36	306	36	13.281245	2.175317	1.493935	209	97	5.705883	0.816609	9.525955	5.986541	4.736918	3.704095	2.824188	1.654085	0.56035	0.315081	0.169176	0.094977	0.055376	0.028035	326.24139	31.517971	1.998182	174	0.945243	4.5	2.444444	1.729167	0.898333	0.528056	0.258005	0.055556	0	0	0	0.236842	0.087302	0.061756	0.035933	0.026403	0.0215	0.013889	0	0	0	0.483625	1,185	37.547619	55.154762	59.088516	8.125	2	4	0	0	0	12	0	0	0	0	6	0	0	0	0	0	0	369.93332	381.03851	369.6391	447.65228	461.8125	2.218575	2.170369	2.219857	1.866461	1.814424	7	4	0.75	1.809245	12.880469	8.782495	8.506064	6.947081	5.991251	4.532939	11.880469	8.205144	7.689568	6.422704	5.502608	3.806787	0.698851	0.43185	0.274627	0.164685	0.107894	0.070496	2.856377	128.38637	12.795113	5.044226	4.425142	3.796555	0.588095	0.354207	0.211648	0.125038	34.833332	0	1	2	17	19	15	16	3	2	0.666667	1.5	30	-14	0.882353	-1.866667	0.133333	285.03	0	285.03	31.631405	28.7836	20.071724	9.751966	12.353073	0.383005	0	0	0	182.05524	9.751966	12.853045	9.706819	0	0	56.689323	28.704973	88.042542	54.98698	14.535334	0	9.75903	0	0	1,521
O1C2CCCCC2(N=C1N)c1cc(NC(=O)c2ncccc2)ccc1	BACE_1522	null	3.69897	336.3877	2.8233	4	1	3	25	0	2	4	89.599998	55.917999	92.385101	42.860001	0	1	0	1	1	0	1	1	0	1	0	1	0	0	1	0	0	1	1	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	4	0	8	1	0	2	3	0	1	0	1	0	0	1	0	0	1	1	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	11.5686	0	26.587099	1.3927	0	2.0876	5.728	0	0.8191	0	9.2125	0	0	4.7329	0	0	6.7681	5.5056	0	0	0	14.9948	8.2355	0	0	0	0	0	0	0	0	0	0	0	2.8921	0	3.3234	1.3927	0	1.0438	1.9093	0	0.8191	0	9.2125	0	0	4.7329	0	0	6.7681	5.5056	0	0	0	14.9948	8.2355	0	0	0	0	0	0	0	0	0	0	136	340	163	360	41	19.068323	2.040816	2.144128	0.229004	1,507	5.023334	24.010992	21	2.668493	0.235502	25.179358	93.42807	119.34949	54	6,730	10,856	19.4624	8	7,137	18,166	120.56	87	839	88	25.173864	5.333908	1.90173	527	239	9.56	1.4528	13.812854	8.522164	6.476478	4.897449	3.624861	2.077226	0.552514	0.304363	0.161912	0.089045	0.051054	0.026294	1,176.2529	115.78568	4.136132	1,044	0.913089	5.5	3.111111	2.166667	1.209444	0.743333	0.38127	0.338542	0.236843	0.103758	0.060508	0.196429	0.077778	0.052846	0.031827	0.021863	0.013617	0.014106	0.010766	0.005188	0.004034	0.424418	5,745	57.898945	93.42807	75.95462	13	35	40	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	1,210.6666	1,211.8436	1,210.8658	1,516.2456	1,596.3367	1.718283	1.716637	1.718008	1.383634	1.316854	12	6	1	1.383516	17.277811	12.171471	11.061498	9.428803	7.995	5.541256	17.277811	12.171471	11.061498	9.428803	7.995	5.285513	0.691112	0.434695	0.276537	0.171433	0.112606	0.071426	3.69313	215.88026	18.367348	7.935	6.910173	5.829796	0.581429	0.349514	0.201832	0.113208	55.916668	0	1	3	25	28	21	22	4	3	0.75	1.333333	41	-19	0.84	-1.809524	0.142857	394.73947	0	394.73947	38.15271	54.52359	75.941307	20.673861	12.353073	4.684363	4.699446	0	0	183.71111	9.751966	40.23315	16.228121	0	0	34.638718	45.864967	103.26579	98.035606	29.270641	0	9.75903	7.691464	0	1,522
O=C1N(C)C(=N[C@](C1)(CCc1ccccc1)C)N	BACE_1523	null	3.69897	245.32021	1.9431	2	0	3	18	1	1	2	58.689999	40.750999	70.975304	31.326	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	3	0	5	0	0	2	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	8.3942	7.7197	0	18.6964	0	0	3.0672	2.8333	0	1.101	0	9.4011	0	0	0	0	0	7.0008	0	3.0527	0	0	15.5289	0	0	0	0	0	0	0	0	0	0	0	4.1971	2.5732	0	3.7393	0	0	1.5336	2.8333	0	1.101	0	9.4011	0	0	0	0	0	7.0008	0	3.0527	0	0	15.5289	0	0	0	0	0	0	0	0	0	0	0	92	218	105	221	26	12.019068	1.785124	1.949799	0.288446	634	4.143791	18.060156	13	2.413834	0.271537	136.10658	55.772221	76.263908	38.5	2,689	4,291	11.555555	6	2,623	6,482	70.444443	50	368	48	16.504564	4.796536	1.626795	293	142	7.888889	1.135803	10.888098	6.159337	5.082075	3.429357	2.165808	1.297029	0.604894	0.324176	0.188225	0.107167	0.056995	0.038148	512.5	24.068123	3.510791	36	0.972527	5	2.444444	1.5	1.226667	0.347222	0.265306	0.263889	0.123457	0.06125	0.012346	0.263158	0.090535	0.057692	0.061333	0.021701	0.017687	0.018849	0.012346	0.01225	0.012346	0.555552	2,043	37.021355	55.772221	52.87265	9.75	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	547.94641	548.2757	547.99969	629.17535	650.85339	2.096465	2.095241	2.09627	1.844244	1.788448	10	5	1	1.829365	13.173362	8.500619	8.075304	6.30557	4.803118	2.739479	13.173362	8.500619	8.075304	6.30557	4.803118	2.739479	0.731853	0.447401	0.299085	0.197049	0.126398	0.080573	2.976882	122.87316	14.409972	5.969822	5.680473	4.779165	0.591402	0.333997	0.161476	0.084493	40.75	0	0	2	18	19	12	12	2	2	1	1	22	-10	0.666667	-1.666667	0.166667	339.37201	0	339.37201	48.701771	37.648636	45.990231	0	12.353073	0	0	0	0	194.67828	0	40.498199	0	0.447259	0	42.899986	21.565664	147.97136	48.559429	20.071724	9.378205	7.98017	0	0	1,523
s1cc(nc1N)C1(CCCC1)c1ccccc1	BACE_1524	null	3.66354	244.35519	3.3002	1	1	2	17	0	0	3	67.150002	33.084	72.238403	33.555	0	1	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	4	0	6	0	0	0	3	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	12.3055	0	22.537201	0	0	0	6.9091	0	1.4268	0	8.7908	0	0	0	0	0	0	6.2492	0	0	0	0	0	0	0	0	0	0	2.4911	0	0	0	0	0	3.0764	0	3.7562	0	0	0	2.303	0	1.4268	0	8.7908	0	0	0	0	0	0	6.2492	0	0	0	0	0	0	0	0	0	0	2.4911	0	0	0	0	92	168.44444	111	188.66667	25	12.999897	2.060606	2.14835	0.277351	470	3.455882	16.549379	15	2.1163	0.233101	8.774964	54.429764	67.886391	35	2,130	2,929	9.017301	5	2,159	3,964.3333	55.294117	36	328	40	8.420506	1.790587	1.129583	225	104	6.117647	0.858131	9.725341	6.082181	4.726223	3.795737	2.330445	1.902668	0.572079	0.320115	0.175045	0.099888	0.054196	0.03338	358.86667	34.66988	2.183822	150	0.960344	3.5	2.444444	0.993056	0.598889	0.396389	0.230295	0.046875	0.020408	0	0	0.184211	0.090535	0.039722	0.023034	0.018018	0.019191	0.011719	0.020408	0	0	0.406838	1,240	36.975395	54.429764	55.105946	7.944445	2	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	374.95239	382.48648	374.9697	416.34833	421.62527	2.192398	2.151261	2.192307	1.99417	1.974574	8	4	1	1.765425	12.070886	8.765421	8.027489	7.047845	4.987771	4.686792	11.717332	8.311297	7.390352	6.460548	4.61845	3.202001	0.689255	0.437437	0.273717	0.170014	0.107406	0.068128	2.917308	125.98171	12.529586	5.241818	5.335064	3.863401	0.577451	0.353835	0.206645	0.117934	33.083332	0	2	1	17	19	16	16	3	3	1	1	29	-13	0.941176	-1.625	0.1875	284.23611	0	284.23611	17.797447	47.919594	40.27565	7.378686	8.471206	0	4.988153	0	0	157.40538	0	12.853045	9.441768	0	15.935058	51.79871	11.544979	87.204781	69.561089	20.071724	5.82495	0	0	0	1,524
Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1ncccc1)N	BACE_1525	null	3.628932	385.8905	3.5309	3	2	7	27	0	1	3	85.830002	60.778999	105.3381	48.763	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	2	3	0	7	2	0	1	3	2	0	0	1	0	0	1	0	0	0	2	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	9.8965	7.2526	0	23.299299	4.0222	0	1.5072	5.3452	3.965	0	0	9.8262	0	0	5.4302	0	0	0	12.2746	0	3.8392	0	16.8598	0	0	0	0	0	0	0	0	0	7.5512	0	4.9482	2.4175	0	3.3285	2.0111	0	1.5072	1.7817	1.9825	0	0	9.8262	0	0	5.4302	0	0	0	6.1373	0	3.8392	0	16.8598	0	0	0	0	0	0	0	0	0	7.5512	0	138	327.60495	159	345.11111	39	18.898424	1.862069	2.013635	0.230031	1,941	5.529914	25.891752	18	2.813911	0.238594	663.57141	100.56854	133.5656	57.833332	8,251	12,681.444	24.806585	9	8,410	19,448.889	143.77777	97	1,263	114	26.131121	5.57041	1.706929	616	291	10.777778	1.44856	15.522676	9.033028	7.058343	4.401291	3.176485	1.894936	0.574914	0.311484	0.176459	0.088026	0.049633	0.025607	1,673.3793	103.86409	4.629093	174	0.934451	6	2.444444	2.291667	1.449444	1.257222	0.752018	0.323802	0.369866	0.205008	0.097953	0.206897	0.061111	0.058761	0.037165	0.032236	0.0188	0.011166	0.014795	0.007593	0.004664	0.448524	7,984	60.266457	100.56854	83.471313	14.166667	50	23	0	0	36	0	0	0	0	9	0	0	0	0	0	0	0	1,571.4027	1,584.6228	1,571.3168	2,013.8781	2,126.4529	1.934535	1.922053	1.934511	1.504943	1.423323	14	7	1	1.570823	19.88854	13.224236	12.352633	9.207656	7.737884	5.572053	19.38854	12.935561	11.944384	8.945467	7.503176	5.10332	0.718094	0.446054	0.29861	0.178909	0.117237	0.073961	3.820509	224.41089	22.148067	10.474545	10.164018	8.592258	0.577205	0.31646	0.180943	0.109243	60.777779	0	1	2	27	29	15	17	3	1	0.333333	3	33	-16	0.555556	-2.133333	0.066667	471.75821	0	471.75821	41.378475	64.333031	85.671783	10.921895	9.067244	1.91697	13.584602	0	0	244.8842	-0.300915	47.01215	9.441768	0	0	56.098522	45.942348	166.23128	99.877144	30.107586	9.368159	7.98017	0	0	1,525
Clc1cc2nc(n(c2cc1)C(CC(=O)NCC1CC1)CC)N	BACE_1526	null	3.614394	320.81711	4.0071	2	2	6	22	0	1	3	72.940002	47.612	83.135002	38.153	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	1	4	0	3	2	0	1	2	2	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	4.6965	11.2681	0	9.7123	4.3013	0	1.6852	3.1633	3.9134	0	0	9.5664	0	0	5.7272	0	0	0	6.0266	0	3.7345	0	16.412901	0	0	0	0	0	0	0	0	0	7.4058	0	4.6965	2.817	0	3.2374	2.1507	0	1.6852	1.5816	1.9567	0	0	9.5664	0	0	5.7272	0	0	0	6.0266	0	3.7345	0	16.412901	0	0	0	0	0	0	0	0	0	7.4058	0	116	257.60495	137	275.11111	32	15.72037	1.885714	2.043292	0.252214	1,093	4.731602	21.667412	17	2.651503	0.252144	130	75.198128	100.66904	47.333332	4,767	6,924.3335	17.454546	8	4,888	10,003.223	99.36364	69	668	75	22.033396	5.134492	1.588923	432	201	9.136364	1.355372	12.680276	7.777896	5.98669	4.303182	2.936791	1.955593	0.576376	0.324079	0.176079	0.0978	0.053396	0.029188	932.54022	70.478706	3.942098	87	0.972237	5	2.5	2.201389	1.333333	0.851389	0.462086	0.221372	0.194752	0.095008	0.019288	0.208333	0.080645	0.068793	0.041667	0.02838	0.020091	0.011651	0.012172	0.007308	0.003215	0.47904	3,939	47.553997	75.198128	68.882133	11.416667	22	18	0	0	24	0	0	0	0	9	0	0	0	0	0	0	0	882.14392	892.4104	882.01331	1,147.2455	1,212.6632	1.944553	1.927241	1.944667	1.49202	1.409127	12	6	1	1.561218	16.189871	10.868394	10.070671	8.012174	6.484271	5.180668	15.68987	10.579719	9.662423	7.17507	6.249563	4.628602	0.713176	0.440822	0.284189	0.175002	0.113628	0.075879	3.450939	170.46121	17.284475	9.073588	7.728595	7.128737	0.583387	0.344718	0.194962	0.116249	49.111111	1	1	1	22	24	12	14	3	1	0.333333	3	27	-13	0.545455	-2.166667	0.083333	387.45325	4.449362	383.00388	35.807152	38.593037	65.467857	4.449362	9.067244	1.91697	8.59645	0	0	223.55518	-0.300915	37.570381	9.441768	0	0	37.212799	37.681076	166.55186	51.840363	30.107586	9.368159	7.98017	0	0	1,526
Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NC(C)C)N	BACE_1527	null	3.609065	336.85959	3.6092	2	2	6	23	0	1	2	72.940002	51.945	92.420601	40.762001	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	4	2	0	3	3	0	1	2	2	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	19.254101	5.4713	0	9.9775	6.0916	0	1.7315	3.3046	4.0811	0	0	9.8508	0	0	5.8064	0	0	0	6.2203	0	3.9182	0	16.9634	0	0	0	0	0	0	0	0	0	7.5587	0	4.8135	2.7356	0	3.3258	2.0305	0	1.7315	1.6523	2.0406	0	0	9.8508	0	0	5.8064	0	0	0	6.2203	0	3.9182	0	16.9634	0	0	0	0	0	0	0	0	0	7.5587	0	116	257.60495	133	273.11111	33	14.739541	1.703704	1.898093	0.26047	1,171	4.628459	22.099421	15	2.446413	0.231234	1,479.1108	80.843719	105.82032	49.333332	4,752	6,987.2222	17.746693	9	4,513	9,445.5557	101.82609	68	778	73	22.824112	5.235287	1.638089	392	195	8.478261	1.194707	14.136306	7.998816	6.682752	3.65813	2.79338	1.653194	0.614622	0.333284	0.196552	0.089223	0.051729	0.025831	1,015.2414	37.530235	3.176762	29	0.999852	6.5	2.222222	2.604167	1.218333	1.2225	0.710386	0.461806	0.304626	0.055625	0.057749	0.270833	0.065359	0.078914	0.033843	0.037045	0.020297	0.019242	0.015231	0.006181	0.01925	0.546946	4,008	49.997547	80.843719	70.000534	12.416667	22	18	0	0	24	0	0	0	0	9	0	0	0	0	0	0	0	951.4433	962.14349	951.29822	1,216.7899	1,281.9011	2.573018	2.550537	2.573191	2.002719	1.89724	11	6	0.833333	2.072263	17.645901	11.06244	10.900795	7.28897	6.524961	4.589338	17.145901	10.773765	10.492547	7.026781	6.290253	4.120605	0.745474	0.448907	0.308604	0.171385	0.116486	0.069841	3.289806	178.51918	19.776314	8.707553	8.395017	7.4871	0.58411	0.304099	0.180083	0.103552	51.944443	0	1	1	23	24	9	11	2	0	0	0	22	-11	0.391304	-2.444444	0	447.4451	0	447.4451	56.418602	38.593037	65.467857	0	9.067244	1.91697	8.59645	0	0	267.38495	-0.300915	37.570381	9.441768	0	0	47.518524	49.393803	204.52527	51.840363	30.107586	9.368159	7.98017	0	0	1,527
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ccc(F)cc1)CC)N	BACE_1530	null	3.578396	374.83969	3.9639	2	2	6	26	0	1	3	72.940002	64.112999	98.9338	46.255001	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	1	0	0	0	0	1	0	1	3	0	7	1	0	1	4	2	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	1	0	0	0	0	1	0	4.5899	6.706	0	21.4123	1.4942	0	1.3556	5.7739	3.7071	0	0	9.5123	0	0	5.2674	0	0	0	5.9558	0	3.6017	0	16.3437	0	0	0	0	15.699	0	0	0	0	7.3762	0	4.5899	2.2353	0	3.0589	1.4942	0	1.3556	1.4435	1.8536	0	0	9.5123	0	0	5.2674	0	0	0	5.9558	0	3.6017	0	16.3437	0	0	0	0	15.699	0	0	0	0	7.3762	0	134	357.60495	156	355.11111	39	18.205276	1.857143	2.014161	0.23437	1,833	5.64	25.294477	18	2.891995	0.256799	383.01437	94.481552	128.14232	56.833332	7,830	13,088.111	23.538462	9	8,011	21,958.334	141	100	1,066	114	31.967472	5.368451	1.964178	636	299	11.5	1.615385	14.376078	8.417054	6.142433	4.339175	2.881569	1.754152	0.552926	0.300609	0.157498	0.086783	0.046477	0.024363	1,549.0115	99.708885	5.198774	174	0.901827	6	2.888889	2.229167	1.640556	0.948333	0.557642	0.355052	0.24641	0.196258	0.105912	0.214286	0.074074	0.057158	0.045571	0.027892	0.019229	0.014794	0.010713	0.008921	0.005574	0.472638	7,882	57.500645	94.481552	81.111244	14.166667	22	18	0	40	24	0	0	0	8	9	0	0	0	0	0	0	15	1,459.0081	1,472.0863	1,458.045	1,899.7715	2,018.0095	1.851601	1.839165	1.852325	1.427092	1.344509	15	8	0.875	1.484105	19.181435	12.76224	11.753193	9.368563	7.459833	5.735406	18.681435	12.473565	11.344945	9.106374	7.225125	5.266673	0.718517	0.445484	0.290896	0.182127	0.116534	0.078607	3.766002	211.38257	21.11425	9.739368	8.9724	7.90921	0.580815	0.336064	0.184051	0.11116	64.111115	0	1	2	26	28	15	17	3	1	0.333333	3	33	-16	0.576923	-2.133333	0.066667	428.35953	0	428.35953	32.479752	72.913025	65.467857	0	11.713498	7.597144	8.59645	0	17.775217	211.81659	-0.300915	37.570381	27.216984	0	0	54.372795	49.995605	111.47961	94.888985	35.787762	9.368159	7.98017	0	0	1,530
Clc1cc2nc(n(c2cc1)C(CC(=O)NCCC1CC[NH2+]C1)CC)N	BACE_1531	null	3.568636	364.89291	1.0972	2	3	7	25	0	2	3	89.550003	54.112	97.378197	43.561001	1	1	0	1	1	0	1	1	1	0	0	1	1	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	1	7	0	3	2	0	1	2	2	0	0	1	1	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	4.7717	21.497	0	9.8892	4.4323	0	1.7887	3.2511	4.0118	0	0	9.7452	5.1219	0	6.0226	0	0	0	6.1484	0	3.8231	0	17.153999	0	0	0	0	0	0	0	0	0	7.5277	0	4.7717	3.071	0	3.2964	2.2162	0	1.7887	1.6255	2.0059	0	0	9.7452	5.1219	0	6.0226	0	0	0	6.1484	0	3.8231	0	17.153999	0	0	0	0	0	0	0	0	0	7.5277	0	128	274.60495	149	291.11111	35	17.799812	1.898734	2.038048	0.237024	1,656	5.52	24.539503	17	2.888884	0.261513	219.49944	88.861771	121.62375	53.833332	7,130	10,080	22.819201	8	7,341	14,282.223	132.48	93	987	96	23.521778	5.36823	1.593481	579	271	10.84	1.6192	14.67184	9.094393	6.845618	5.09003	3.110119	2.310413	0.586874	0.336829	0.185017	0.106042	0.055538	0.032541	1,437.3103	96.08062	5.190582	145	1.010488	5	2.444444	2.326389	1.263333	0.938056	0.502903	0.303005	0.176619	0.145625	0.123255	0.185185	0.066066	0.066468	0.036095	0.029314	0.017961	0.013174	0.009296	0.007664	0.006847	0.431224	6,983	54.596905	88.861771	78.382133	13.166667	58	25	0	0	38	0	0	0	0	9	0	0	0	0	0	0	0	1,391.3278	1,403.3986	1,391.2288	1,770.0702	1,865.777	1.755609	1.743859	1.755615	1.374787	1.302041	14	7	1	1.469934	18.31119	12.368394	11.131331	8.949461	6.798498	5.663335	17.81119	12.079719	10.723083	8.687272	6.56379	4.70302	0.712448	0.447397	0.289813	0.180985	0.117211	0.077099	3.734915	198.79398	20.196867	9.590623	9.809955	7.748022	0.573381	0.335271	0.189757	0.108161	54.111111	0	2	1	25	27	14	16	3	1	0.333333	3	31	-15	0.56	-2.142857	0.071429	470.65048	1.780932	468.86954	54.960186	38.593037	90.131645	0	9.067244	1.91697	8.59645	0	0	267.38495	1.480016	37.570381	9.441768	0	0	37.212799	34.638718	169.59422	108.59287	30.107586	9.368159	7.98017	0	24.663788	1,531
Clc1cc2nc(n(c2cc1)CCCC(=O)NC1CC[NH+](CC1)C)N	BACE_1532	null	3.488117	350.8663	0.145	2	2	5	24	0	0	3	77.379997	52.445999	93.270103	41.726002	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	1	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	1	7	0	3	1	0	1	2	2	0	0	1	0	0	1	0	1	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	5.0088	20.777201	0	9.6348	2.2033	0	1.816	3.134	3.8742	0	0	9.4154	0	0	6.0971	0	3	0	5.9337	0	3.6406	0	16.781401	0	0	0	0	0	0	0	0	0	7.3705	0	5.0088	2.9682	0	3.2116	2.2033	0	1.816	1.567	1.9371	0	0	9.4154	0	0	6.0971	0	3	0	5.9337	0	3.6406	0	16.781401	0	0	0	0	0	0	0	0	0	7.3705	0	124	272.60495	143	286.11111	34	17.106665	1.894737	2.039649	0.241778	1,571	5.692029	23.927719	17	2.875815	0.283849	140.67694	82.403732	116.56176	51.833332	6,791	9,770.2227	20.659721	8	7,017	14,134.889	130.91667	98	790	94	22.323771	5.12296	1.536491	598	279	11.625	1.604167	14.017138	8.546302	6.657125	4.729628	3.209064	1.890838	0.584047	0.328704	0.18492	0.105103	0.059427	0.031514	1,314.2759	91.373993	5.608131	174	0.986112	5.5	2.666667	2.076389	1.115556	0.615	0.405714	0.262188	0.20131	0.186258	0.077037	0.211538	0.074074	0.06107	0.039841	0.025625	0.01932	0.012485	0.011184	0.009803	0.00428	0.464941	6,923	51.473663	82.403732	75.241592	12.666667	60	27	0	0	39	0	0	0	0	10	0	0	0	0	0	0	0	1,313.7427	1,325.4032	1,313.6615	1,697.4779	1,794.9391	1.625591	1.614783	1.625583	1.264694	1.195974	15	8	0.875	1.362934	17.604084	11.813552	11.024923	8.626496	6.80389	4.927065	17.104084	11.524878	10.616674	8.364307	6.569182	4.458332	0.71267	0.443265	0.294908	0.185874	0.121652	0.081061	3.706218	184.34378	19.22394	8.89973	9.113388	7.128661	0.582837	0.32742	0.174732	0.101868	52.444443	0	1	2	24	26	15	17	3	1	0.333333	3	33	-16	0.625	-2.133333	0.066667	445.49966	-3.499548	448.99921	53.098717	38.593037	77.799751	0	9.067244	1.91697	8.59645	0	0	256.42749	-3.800463	37.570381	9.441768	0	0	26.907076	30.189354	142.57826	142.82549	30.107586	9.368159	7.98017	0	12.331894	1,532
Clc1cc2nc(n(c2cc1)CCCC(=O)NCc1ncccc1)N	BACE_1536	null	3.37059	343.8107	2.2429	3	2	6	24	0	0	3	85.830002	55.612999	92.000702	43.257999	0	1	0	1	0	0	1	1	1	0	0	1	0	0	1	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	0	4	0	7	0	0	1	3	2	0	0	1	0	0	1	0	0	0	2	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	0	8.8988	0	22.381701	0	0	1.3586	4.9815	3.6395	0	0	9.189	0	0	5.1276	0	0	0	11.6401	0	3.46	0	15.5941	0	0	0	0	0	0	0	0	0	7.2238	0	0	2.2247	0	3.1974	0	0	1.3586	1.6605	1.8198	0	0	9.189	0	0	5.1276	0	0	0	5.8201	0	3.46	0	15.5941	0	0	0	0	0	0	0	0	0	7.2238	0	122	311.60495	140	324.11111	33	17.394346	1.945946	2.064245	0.239771	1,605	5.815218	24.070318	16	2.923533	0.290387	79.056938	81.53315	117.06863	51.833332	6,966	11,145.777	21.5625	7	7,245	18,187.889	133.75	100	810	90	23.122473	4.925559	1.674361	604	281	11.708333	1.673611	13.075083	7.711611	5.456035	3.718188	2.434514	1.396811	0.544795	0.2966	0.155887	0.084504	0.046818	0.024505	1,373.7759	95.510689	5.916919	174	0.889801	4.5	2.444444	1.763889	0.924444	0.642778	0.346939	0.258716	0.109103	0.166875	0.11438	0.173077	0.069841	0.053451	0.034239	0.026782	0.01577	0.01232	0.006418	0.01043	0.006354	0.402328	7,226	50.905624	81.53315	75.681587	12.666667	56	26	0	0	38	0	0	0	0	10	0	0	0	0	0	0	0	1,288.6951	1,300.2838	1,288.6033	1,656.3286	1,749.339	1.642779	1.631817	1.642777	1.282192	1.213405	15	8	0.875	1.330786	17.440947	11.919705	10.744709	8.547825	6.692559	4.68195	16.940947	11.63103	10.336461	8.285636	6.457851	4.213217	0.705873	0.447347	0.295327	0.18831	0.124189	0.081023	3.770205	181.59283	19.22394	9.408826	9.66633	7.536446	0.573115	0.32392	0.173267	0.099185	55.611111	0	1	2	24	26	15	17	3	1	0.333333	3	33	-16	0.625	-2.133333	0.066667	392.66547	0	392.66547	28.030392	64.333031	85.671783	10.921895	9.067244	1.91697	13.584602	0	0	179.13956	-0.300915	47.01215	9.441768	0	0	35.487076	47.34935	117.30043	88.919701	30.107586	9.368159	7.98017	0	0	1,536