Datasets:

katielink
/

moleculenet-benchmark

Dataset card Viewer Files Files and versions Community

Subset (10)

bace · 1.51k rows

Split (3)

train · 1.21k rows

smiles stringlengths 17 198	CID stringlengths 6 9	Class int64 0 1	Unnamed: 3 float64	pIC50 float64 2.7 10.5	MW float64 138 1.35k	AlogP float64 -3.95 7.62	HBA int64 0 12	HBD int64 0 15	RB int64 0 40	HeavyAtomCount int64 10 97	ChiralCenterCount int64 0 10	ChiralCenterCountAllPossible int64 0 12	RingCount int64 0 7	PSA float64 16.6 525	Estate float64 23.3 275	MR float64 39.2 336	Polar float64 19.7 148	sCH3_Key int64 0 1	ssCH2_Key int64 0 1	tCH_Key int64 0 1	dsCH_Key int64 0 1	aaCH_Key int64 0 1	sssCH_Key int64 0 1	tsC_Key int64 0 1	dssC_Key int64 0 1	aasC_Key int64 0 1	aaaC_Key int64 0 1	ssssC_Key int64 0 1	sNH3_Key int64 0 1	sNH2_Key int64 0 1	ssNH2_Key int64 0 1	ssNH_Key int64 0 1	tN_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	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	sCH3_Cnt int64 0 11	ssCH2_Cnt int64 0 25	tCH_Cnt int64 0 1	dsCH_Cnt int64 0 4	aaCH_Cnt int64 0 22	sssCH_Cnt int64 0 14	tsC_Cnt int64 0 2	dssC_Cnt int64 0 13	aasC_Cnt int64 0 10	aaaC_Cnt int64 0 4	ssssC_Cnt int64 0 3	sNH3_Cnt int64 0 1	sNH2_Cnt int64 0 2	ssNH2_Cnt int64 0 2	ssNH_Cnt int64 0 9	tN_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	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	sCH3_Sum float64 0 51.2	ssCH2_Sum float64 -0.74 82.7	tCH_Sum int64 0 8	dsCH_Sum float64 0 17.6	aaCH_Sum float64 0 75.9	sssCH_Sum float64 -4.79 25.7	tsC_Sum float64 0 10.4	dssC_Sum float64 -0.02 15.6	aasC_Sum float64 0 20.9	aaaC_Sum float64 0 9.04	ssssC_Sum float64 -15.56 4.35	sNH3_Sum float64 0 9.06	sNH2_Sum float64 0 17.7	ssNH2_Sum float64 0 11.3	ssNH_Sum float64 0 51.7	tN_Sum float64 0 12.2	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	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	sCH3_Avg float64 0 5.39	ssCH2_Avg float64 -0.37 3.62	tCH_Avg int64 0 8	dsCH_Avg float64 0 4.59	aaCH_Avg float64 0 4.46	sssCH_Avg float64 -3.57 2.96	tsC_Avg float64 0 5.18	dssC_Avg float64 -0.01 2.99	aasC_Avg float64 0 3.35	aaaC_Avg float64 0 2.6	ssssC_Avg float64 -5.44 2.38	sNH3_Avg float64 0 9.06	sNH2_Avg float64 0 11.7	ssNH2_Avg float64 0 5.97	ssNH_Avg float64 0 6.98	tN_Avg float64 0 12.2	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	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	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 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 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 F..F (STD(F F)) int64 0 465	Sum of topological distances between F..Cl (STD(F Cl)) int64 0 64	Sum of topological distances between Cl..Cl (STD(Cl Cl)) int64 0 4	Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ) float64 89.5 64.4k	Wiener-type index from electronegativity weighted distance matrix (Whete) float64 93.2 64.5k	Wiener-type index from mass weighted distance matrix (Whetm) float64 89.4 64.5k	Wiener-type index from van der waals weighted distance matrix (Whetv) float64 107 85.3k	Wiener-type index from polarizability weighted distance matrix (Whetp) float64 111 90.9k	Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64 1.23 5.91	Balaban-type index from electronegativity weighted distance matrix (Jhete) float64 1.22 5.84	Balaban-type index from mass weighted distance matrix (Jhetm) float64 1.23 5.91	Balaban-type index from van der waals weighted distance matrix (Jhetv) float64 0.99 4.61	Balaban-type index from polarizability weighted distance matrix (Jhetp) float64 0.94 4.39	Topological diameter (TD) int64 5 41	Topological radius (TR) int64 3 21	Petitjean 2D shape (PJ2DS) float64 0.67 1	Balaban distance connectivity index (J) float64 1.06 5.41	Solvation connectivity index chi-0 (SCIX0) float64 7.4 71.8	Solvation connectivity index chi-1 (SCIX1) float64 4.83 45.8	Solvation connectivity index chi-2 (SCIX2) float64 3.91 42.4	Solvation connectivity index chi-3 (SCIX3) float64 2.83 32	Solvation connectivity index chi-4 (SCIX4) float64 2.03 23.8	Solvation connectivity index chi-5 (SCIX5) float64 1.18 18.5	Connectivity index chi-0 (CIX0) float64 7.4 71.8	Connectivity chi-1 [Randic connectivity] (CIX1) float64 4.83 45.8	Connectivity index chi-2 (CIX2) float64 3.91 42.4	Connectivity index chi-3 (CIX3) float64 2.83 32	Connectivity index chi-4 (CIX4) float64 2.03 23.8	Connectivity index chi-5 (CIX5) float64 1.18 17.9	Average connectivity index chi-0 (ACIX0) float64 0.68 0.78	Average connectivity index chi-1 (ACIX1) float64 0.41 0.48	Average connectivity index chi-2 (ACIX2) float64 0.25 0.34	Average connectivity index chi-3 (ACIX3) float64 0.15 0.22	Average connectivity index chi-4 (ACIX4) float64 0.09 0.14	Average connectivity index chi-5 (ACIX5) float64 0.05 0.11	reciprocal distance Randic-type index (RDR) float64 2.2 8.3	reciprocal distance square Randic-type index (RDSR) float64 46 1.25k	1-path Kier alpha-modified shape index (KAMS1) float64 7.64 87.6	2-path Kier alpha-modified shape index (KAMS2) float64 3.07 44.8	3-path Kier alpha-modified shape index (KAMS3) float64 2.84 38.2	Kier flexibility (KF) float64 2.2 40.5	path/walk 2 - Randic shape index (RSIpw2) float64 0.54 0.63	path/walk 3 - Randic shape index (RSIpw3) float64 0.27 0.39	path/walk 4 - Randic shape index (RSIpw4) float64 0.14 0.23	path/walk 5 - Randic shape index (RSIpw5) float64 0.08 0.14	E-state topological parameter (ETP) float64 23.3 269	Ring Count 3 (RNGCNT3) int64 0 2	Ring Count 4 (RNGCNT4) int64 0 1	Ring Count 5 (RNGCNT5) int64 0 3	Ring Count 6 (RNGCNT6) int64 0 5	Ring Count 7 (RNGCNT7) int64 0 1	Ring Count 15 (RNGCNT15) int64 0 1	Ring Count 16 (RNGCNT16) int64 0 1	Atom Count (ATMCNT) int64 10 97	Bond Count (BNDCNT) int64 10 101	Atoms in Ring System (ATMRNGCNT) int64 0 39	Bonds in Ring System (BNDRNGCNT) int64 0 43	Cyclomatic number (CYCLONUM) int64 0 7	Number of ring systems (NRS) int64 -1 5	Normalized number of ring systems (NNRS) float64 -0.25 1	Ring Fusion degree (RFD) float64 -5 5	Ring perimeter (RNGPERM) int64 0 83	Ring bridge count (RNGBDGE) int64 -41 0	Molecule cyclized degree (MCD) float64 0 0.95	Ring Fusion density (RFDELTA) float64 -2.74 0	Ring complexity index (RCI) float64 -0.06 0.21	Van der Waals surface area (VSA) float64 163 1.73k	MR1 (MR1) float64 -3.5 108	MR8 (MR8) float64 154 1.65k	ALOGP1 (ALOGP1) float64 0 268	ALOGP2 (ALOGP2) float64 -5.54 206	ALOGP3 (ALOGP3) float64 20.1 548	ALOGP4 (ALOGP4) float64 -3.24 62	ALOGP5 (ALOGP5) float64 0 119	ALOGP6 (ALOGP6) float64 0 78.1	ALOGP7 (ALOGP7) float64 0 76.8	ALOGP8 (ALOGP8) float64 0 28.7	ALOGP9 (ALOGP9) float64 -0.82 53.3	ALOGP10 (ALOGP10) float64 53.8 931	PEOE1 (PEOE1) float64 -3.8 196	PEOE2 (PEOE2) float64 0 199	PEOE3 (PEOE3) float64 0 116	PEOE4 (PEOE4) float64 -0.3 123	PEOE5 (PEOE5) float64 -1.24 63.3	PEOE6 (PEOE6) float64 0 161	PEOE7 (PEOE7) float64 -3.55 110	PEOE8 (PEOE8) float64 1.92 865	PEOE9 (PEOE9) float64 -5.54 379	PEOE10 (PEOE10) float64 -2.22 122	PEOE11 (PEOE11) float64 -7.29 29.8	PEOE12 (PEOE12) float64 -3.81 80.2	PEOE13 (PEOE13) float64 -7.38 16.7	PEOE14 (PEOE14) float64 -1.27 61.7	canvasUID int64 1 1.55k
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2ccc(F)cc2)C1	BACE_411	1	null	8	723.84399	3.6252	5	4	16	52	0	7	5	124.58	131.25101	189.0976	85.417999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	3	9	0	0	12	6	0	3	6	0	1	0	0	1	2	0	0	0	1	0	1	3	1	0	3	0	0	0	0	0	14.0695	23.769899	0	0	41.1749	8.7811	0	4.8654	9.0077	0	0.7209	0	0	5.1292	12.7402	0	0	0	4.3237	0	19.113501	58.835098	10.0035	0	53.879299	0	0	0	0	0	4.6898	2.6411	0	0	3.4312	1.4635	0	1.6218	1.5013	0	0.7209	0	0	5.1292	6.3701	0	0	0	4.3237	0	19.113501	19.6117	10.0035	0	17.959801	0	0	0	0	0	270	743	316	662	83	36.29277	1.851632	2.009605	0.165993	11,103	8.373303	43.818714	34	3.358812	0.183745	770,201.31	259.52542	313.77115	115.5	46,906	78,746	76.349113	18	48,804	136,634	427.03845	284	7,438	392	94.803688	7.457976	2.488577	1,744	824	15.846154	2.331361	29.99493	18.146465	14.268388	10.662683	7.0353	4.82951	0.576826	0.324044	0.180613	0.104536	0.057198	0.034011	9,786.667	629.96155	5.806961	5,400	0.972132	13	6.444445	4.416667	3.411667	2.3275	1.396825	1.455003	1.018668	0.937847	0.705746	0.232143	0.081575	0.053213	0.040137	0.026449	0.015183	0.014265	0.009702	0.009105	0.006852	0.481772	64,915	130.36189	259.52542	156.85898	29.75	33	114	0	124	0	80	0	168	0	0	0	0	36	0	0	9,804.6846	9,816.4473	9,801.1475	12,784.04	13,563.859	1.477047	1.475347	1.477357	1.141436	1.078129	20	10	1	1.313547	37.415276	24.877087	22.870642	18.562414	14.534572	10.509691	37.415276	24.877087	22.870642	18.562414	14.534572	9.867866	0.719525	0.444234	0.289502	0.181984	0.118167	0.074757	5.540576	579.8374	42.955822	20.305891	17.668135	16.774158	0.584455	0.338551	0.181967	0.100386	131.25	0	0	2	3	0	0	0	52	56	28	28	5	5	1	1	51	-23	0.538462	-1.642857	0.178571	918.15399	1.780932	916.37305	94.361916	114.06207	140.68359	0	7.938765	17.040524	0	0	53.325649	490.74146	28.423664	60.594009	60.809608	0	0	85.120789	58.079128	304.05246	223.67763	40.604061	7.98017	24.148668	0	24.663788	411
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC	BACE_412	1	null	8	378.40289	1.851	4	0	4	28	0	1	4	89.400002	68.418999	104.9536	47.757999	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	2	1	0	0	9	0	0	2	5	0	1	0	1	0	0	0	1	2	1	1	0	1	0	0	1	0	0	0	0	0	7.8757	2.2614	0	0	27.813299	0	0	1.9275	6.5029	0	-0.5068	0	9.2273	0	0	0	6.2718	10.9702	2.7286	3.2321	0	16.209801	0	0	16.5439	0	0	0	0	0	3.9378	2.2614	0	0	3.0904	0	0	0.9638	1.3006	0	-0.5068	0	9.2273	0	0	0	6.2718	5.4851	2.7286	3.2321	0	16.209801	0	0	16.5439	0	0	0	0	0	154	434	190	451	51	20.284718	1.898305	2.063605	0.222032	1,851	4.896825	25.826902	24	2.610005	0.200282	404.0495	114.19221	136.19435	61.5	8,034	14,003	22.17347	11	8,277	24,678	132.21428	88	1,238	102	35.985767	6.258793	2.61017	555	258	9.214286	1.244898	15.502891	8.84902	6.551863	4.965503	3.187267	2.086648	0.553675	0.285452	0.142432	0.074112	0.038401	0.019685	1,446.3667	127.86941	3.20385	900	0.856357	6.5	4.666667	3.361111	1.892222	1.281944	1.003537	0.587727	0.347222	0.190015	0.066014	0.209677	0.101449	0.065904	0.037102	0.025639	0.022808	0.015466	0.010851	0.009048	0.007335	0.497945	6,657	68.311668	114.19221	85.065979	15.25	79	27	0	44	0	0	0	8	0	0	0	0	0	0	0	1,442.3154	1,443.8467	1,441.5403	1,726.8269	1,811.0201	2.010955	2.009158	2.011694	1.721206	1.653134	12	6	1	1.577088	19.88854	13.468399	12.275026	11.34636	8.662147	6.715226	19.88854	13.468399	12.275026	11.34636	8.662147	6.129159	0.710305	0.434464	0.266848	0.169349	0.104363	0.063845	3.70505	264.81049	21.183815	8.589971	6.467826	6.498869	0.592625	0.376327	0.207081	0.117016	68.416664	0	0	2	2	0	0	0	28	31	22	22	4	4	1	1	40	-18	0.785714	-1.636364	0.181818	427.88013	0	427.88013	42.385132	45.37352	101.03584	32.765686	18.911983	17.775217	0	0	8.022072	161.61067	0	32.578724	19.148586	29.752501	0	25.739992	40.6483	110.97013	129.69618	20.071724	3.271739	16.002243	0	0	412
s1cc(cc1C(=O)CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F	BACE_414	1	null	8	422.47531	3.4556	4	0	5	30	0	1	4	116.89	75.585999	112.8905	52.514999	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	1	1	1	0	0	1	0	0	1	0	1	0	0	0	2	1	0	0	9	0	0	3	6	0	1	0	1	0	0	0	1	1	1	0	0	2	0	0	1	0	1	0	0	0	7.5832	1.881	0	0	27.323	0	0	2.8539	7.7084	0	-0.6173	0	9.2048	0	0	0	6.2131	4.885	2.6693	0	0	31.3634	0	0	16.5674	0	2.2015	0	0	0	3.7916	1.881	0	0	3.0359	0	0	0.9513	1.2847	0	-0.6173	0	9.2048	0	0	0	6.2131	4.885	2.6693	0	0	15.6817	0	0	16.5674	0	2.2015	0	0	0	164	452.44446	202	450.66666	55	21.383331	1.865285	2.039649	0.216253	2,264	5.204598	27.459305	25	2.669043	0.199086	1,301.7987	125.49153	149.8557	65.5	9,716	16,698	26.386667	12	9,951	28,963.666	150.93333	99	1,558	122	44.105103	6.366599	2.684226	632	296	9.866667	1.408889	16.424959	9.352573	6.943521	5.203656	3.307584	2.14042	0.547499	0.283411	0.141705	0.073291	0.038018	0.019283	1,791.8334	148.33759	3.400103	900	0.850234	7	5.333334	3.388889	2.017222	1.4175	1.125986	0.753543	0.448767	0.23564	0.127946	0.212121	0.108844	0.061616	0.036677	0.026745	0.023458	0.016381	0.010946	0.008727	0.009842	0.505515	8,632	73.648613	125.49153	94.582176	16.194445	30	49	24	26	0	7	8	19	0	0	9	0	0	0	0	1,779.5	1,795.1915	1,778.6125	2,032.0323	2,093.854	1.99145	1.973954	1.992147	1.772902	1.730662	13	7	0.857143	1.571535	21.819445	14.833207	13.697228	12.877134	9.633299	7.793779	21.465891	14.379083	13.146364	12.149657	9.082971	6.41431	0.71553	0.43573	0.268293	0.171122	0.104402	0.063508	3.83972	289.78564	23.594385	9.742551	7.221592	7.662316	0.594387	0.376881	0.200868	0.110825	75.583336	0	0	2	2	0	0	0	30	33	22	22	4	4	1	1	40	-18	0.733333	-1.636364	0.181818	447.0636	0	447.0636	40.088085	53.953518	100.548	18.300581	18.911983	17.775217	1.156237	0	8.022072	188.30789	0	48.729717	19.148586	18.222477	15.935058	36.045715	46.301258	119.66607	98.015648	20.071724	8.925095	16.002243	0	0	414
O1c2c(cc(cc2)-c2cc(cnc2)C#CC)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_415	1	null	8	374.4357	2.6736	4	0	2	28	0	1	4	80.809998	63.168999	100.0721	47.039001	1	1	0	0	1	0	1	1	1	0	1	0	1	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	4	1	0	0	6	0	2	2	5	0	2	0	1	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	16.355499	2.1627	0	0	20.042	0	8.5365	2.4831	9.7796	0	0.8956	0	9.4509	0	0	0	6.6737	5.8313	2.9639	0	0	16.622801	8.8985	0	0	0	0	0	0	0	4.0889	2.1627	0	0	3.3403	0	4.2683	1.2416	1.9559	0	0.4478	0	9.4509	0	0	0	6.6737	5.8313	2.9639	0	0	16.622801	8.8985	0	0	0	0	0	0	0	158	394	193	428	52	19.879253	1.846154	2.033937	0.224285	1,894	5.010582	25.919186	26	2.682928	0.207668	1,370.2386	114.2741	136.81168	60	8,179	13,304	22.969387	12	8,374	21,792	135.28572	94	1,156	122	29.303843	6.175338	2.319256	580	270	9.642858	1.479592	16.406696	9.108928	7.781207	5.141355	3.867755	2.470493	0.585953	0.293836	0.162108	0.077899	0.042503	0.022058	1,361.8334	120.39604	3.122541	1,050	0.881509	8.5	4.444445	3.548611	2.485	1.636111	0.758458	0.583369	0.349726	0.295008	0.172637	0.274194	0.092593	0.068243	0.048725	0.03339	0.019448	0.019446	0.01249	0.013409	0.01079	0.581937	7,109	68.691978	114.2741	82.659454	14.5	30	39	0	0	0	5	0	0	0	0	0	0	0	0	0	1,480.8036	1,481.5945	1,480.9877	1,772.9083	1,841.5731	1.973727	1.97274	1.973491	1.665877	1.608628	12	6	1	1.544798	20.104084	13.254786	13.128569	10.876934	9.315216	6.994268	20.104084	13.254786	13.128569	10.876934	9.315216	6.794283	0.718003	0.427574	0.273512	0.164802	0.102365	0.063498	3.684783	266.17548	21.240376	7.921875	6.25	6.009414	0.601998	0.357135	0.202038	0.120216	63.166668	0	0	1	3	0	0	0	28	31	20	22	4	2	0.5	2	42	-20	0.714286	-2	0.1	449.00085	28.375778	420.62509	59.820618	23.623112	76.956314	31.595757	17.733082	5.065188	0	28.375778	0	205.83102	9.751966	40.23315	9.706819	0.447259	14.038015	8.579997	57.449535	198.08501	79.100441	20.071724	3.556777	7.98017	0	0	415
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]C(C)c2cc(ccc2)C(C)(C)C)C1	BACE_416	1	null	8	575.67889	3.1007	3	3	11	39	0	6	3	117.6	106.389	144.465	63.112999	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	5	4	0	0	6	5	0	0	6	0	2	0	1	1	0	0	0	0	0	0	1	1	2	0	4	0	0	1	0	0	23.6453	7.7029	0	0	23.7995	5.3338	0	0	10.5061	0	-2.2056	0	9.3062	5.2922	0	0	0	0	0	0	17.991301	17.9923	15.219	0	68.9459	0	0	0.1363	0	0	4.7291	1.9257	0	0	3.9666	1.0668	0	0	1.751	0	-1.1028	0	9.3062	5.2922	0	0	0	0	0	0	17.991301	17.9923	7.6095	0	17.2365	0	0	0.1363	0	0	204	595.1322	236	471.63635	64	24.96685	1.695652	1.896814	0.200133	5,442	7.34413	35.145592	27	3.227996	0.220791	891,746.63	170.31042	218.89293	88.333336	22,257	38,457.09	46.749508	16	22,207	64,159.273	279.07693	199	3,123	181	77.472176	6.611816	5.999475	1,127	550	14.102564	2.2643	23.017797	13.051432	11.515063	7.290804	5.03893	3.126702	0.5902	0.318328	0.188772	0.099874	0.056617	0.031905	4,652	202.0759	6.282167	216	0.954983	12.5	5.555556	3.75	2.928889	2.034722	1.242449	0.944444	0.698917	0.55125	0.413019	0.304878	0.091075	0.058594	0.048015	0.031793	0.019115	0.016008	0.013441	0.01125	0.008788	0.594166	29,488	92.899307	170.31042	122.52805	23.861111	9	52	11	62	0	44	22	110	0	0	37	0	27	0	0	4,549.0938	4,625.9614	4,544.5659	6,120.3701	6,459.3804	1.928793	1.893699	1.93016	1.468439	1.401732	18	9	1	1.617225	29.409267	18.791515	19.203699	14.088852	11.136501	8.300035	29.120592	18.094593	18.415411	13.383734	10.260688	7.529587	0.746682	0.441332	0.301892	0.183339	0.115289	0.076833	4.523144	376.55505	33.763046	14.15706	12.184891	12.256037	0.603724	0.334652	0.162828	0.094609	106.09259	0	0	0	3	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	713.17841	1.780932	711.39752	81.875717	73.423126	79.82579	9.751966	61.994183	15.429726	0	0	17.775217	373.10269	38.175629	12.853045	34.672932	54.055416	0	56.657166	45.682034	225.10876	171.80379	38.615234	0.980913	8.188327	0	26.385181	416
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2F)C(C)(C)C)C1	BACE_417	1	null	8	579.64282	2.9287	3	3	11	39	0	5	3	117.6	112.223	140.2632	61.187	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	4	5	0	0	5	4	0	0	7	0	2	0	1	1	0	0	0	0	0	0	1	1	2	0	5	0	0	1	0	0	17.8613	9.5482	0	0	17.231899	2.5968	0	0	9.906	0	-2.4845	0	9.2088	4.7984	0	0	0	0	0	0	17.5546	17.6068	15.0487	0	87.619301	0	0	-0.0078	0	0	4.4653	1.9096	0	0	3.4464	0.6492	0	0	1.4151	0	-1.2423	0	9.2088	4.7984	0	0	0	0	0	0	17.5546	17.6068	7.5244	0	17.523899	0	0	-0.0078	0	0	204	645.1322	236	496.63635	64	24.96685	1.695652	1.896814	0.200133	5,492	7.411606	35.197094	27	3.227996	0.222836	888,383.25	169.57346	219.26065	89.833336	22,463	40,720.816	47.203156	16	22,419	72,124	281.64102	201	3,145	181	88.127907	6.562878	6.024494	1,131	552	14.153846	2.311637	22.448168	12.719523	11.15449	7.028756	4.785517	2.97488	0.575594	0.310232	0.18286	0.096284	0.054381	0.030669	4,694	203.90031	6.389967	216	0.930697	12.5	5.777778	3.6875	2.982222	1.888889	1.243265	0.967014	0.719325	0.54125	0.384144	0.304878	0.094718	0.057617	0.050546	0.030965	0.019426	0.015853	0.013572	0.011276	0.008351	0.598851	30,011	92.551544	169.57346	123.43994	24.611111	9	52	11	79	0	44	22	152	0	0	44	0	84	0	0	4,575.7603	4,653.3813	4,569.9238	6,214.3975	6,580.7856	1.914676	1.879863	1.916431	1.448253	1.379037	18	9	1	1.601093	29.409267	18.791515	19.191793	14.165535	11.048681	8.236092	29.120592	18.094593	18.403505	13.460417	10.162055	7.489054	0.746682	0.441332	0.301697	0.184389	0.115478	0.077207	4.541642	374.8233	33.704918	14.117804	12.148953	12.20101	0.604579	0.334795	0.160186	0.093243	111.92593	0	0	0	3	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	690.92743	1.780932	689.14648	77.426353	64.843132	79.82579	9.751966	61.994183	21.1099	0	0	35.550434	340.42566	38.175629	12.853045	52.448147	54.055416	0	39.497169	43.956306	192.23645	182.95651	39.194328	0.980913	8.188327	0	26.385181	417
Fc1ccc(cc1C(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_418	1	null	7.958607	552.6239	3.8431	4	3	10	39	0	3	4	88.059998	103.918	138.3439	60.936001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	1	0	0	1	1	1	0	1	0	0	0	0	0	4	7	0	0	5	3	0	1	6	0	3	0	0	1	1	0	0	1	0	0	1	1	1	0	4	0	0	0	0	0	19.205099	19.732201	0	0	16.313601	3.999	0	1.202	9.1955	0	-0.9415	0	0	5.287	5.6258	0	0	7.2479	0	0	17.775499	16.416201	9.6016	0	64.415398	0	0	0	0	0	4.8013	2.8189	0	0	3.2627	1.333	0	1.202	1.5326	0	-0.3138	0	0	5.287	5.6258	0	0	7.2479	0	0	17.775499	16.416201	9.6016	0	16.103901	0	0	0	0	0	212	607	246	529	61	26.235361	1.766038	1.959524	0.195234	5,272	7.11471	34.942226	31	2.95438	0.21092	304,108.47	171.91423	217.70091	88.5	22,172	38,681	42.778435	16	22,714	67,120	270.35898	192	3,056	162	73.319977	5.776094	6.09346	1,062	504	12.923077	1.7357	22.868681	13.460695	12.286479	7.015959	5.692177	3.766636	0.586376	0.320493	0.191976	0.096109	0.056358	0.032753	4,514.5381	290.59796	6.051315	840	0.961478	13.5	4.666667	3.9375	2.942222	1.479167	1.419592	1.071181	0.85034	0.52125	0.433629	0.321429	0.075269	0.064549	0.045972	0.023858	0.02535	0.01756	0.014172	0.008987	0.008503	0.597146	27,063	94.050186	171.91423	115.18541	23.25	16	45	0	116	0	22	0	120	0	0	0	0	18	0	0	4,612.9165	4,618.8101	4,608.1685	5,631.1841	5,936.8345	1.585509	1.583735	1.586608	1.312855	1.250976	16	8	1	1.392839	28.587212	18.139397	19.198523	12.562093	11.163518	8.296065	28.587212	18.139397	19.198523	12.562093	10.70013	8.296065	0.733005	0.43189	0.299977	0.172083	0.110311	0.07214	4.611729	387.56274	31.694935	13.380352	13.082557	10.874086	0.607662	0.315398	0.167727	0.096964	103.91666	0	1	0	3	0	0	0	39	42	19	21	4	2	0.5	2	40	-19	0.487179	-2	0.105263	690.24878	1.780932	688.4679	83.99115	38.819675	89.010406	20.673861	64.640434	5.680174	0	0	25.182302	362.25079	28.171394	24.717337	27.216984	54.055416	0	39.497169	45.445873	299.93298	87.100166	34.435734	15.387257	8.188327	0	26.100143	418
S(=O)(=O)(N(c1cc(ccc1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C	BACE_419	1	null	7.958607	610.69128	4.1418	4	3	13	43	1	3	4	120.93	112.086	159.0927	76.606003	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	1	0	0	0	1	0	2	3	0	0	16	2	0	1	8	0	0	0	0	1	1	0	0	0	1	0	1	3	1	0	2	0	0	0	1	0	6.9558	6.8794	0	0	52.384399	1.6473	0	0.8497	12.0377	0	0	0	0	4.8039	5.5855	0	0	0	2.7197	0	17.3818	50.374298	7.9423	0	34.783501	0	0	0	-3.0505	0	3.4779	2.2931	0	0	3.274	0.8236	0	0.8497	1.5047	0	0	0	0	4.8039	5.5855	0	0	0	2.7197	0	17.3818	16.791401	7.9423	0	17.3918	0	0	0	-3.0505	0	220	637.02368	252	524.76923	66	29.81888	1.849462	2.00063	0.183128	7,044	7.800664	38.076817	27	3.222891	0.209033	32,135.094	193.67789	248.18709	94.166664	29,680	50,841.617	55.898323	14	30,698	89,542.156	327.6279	221	4,585	259	74.367172	6.457089	5.530768	1,331	631	14.674418	2.115738	24.081432	14.248136	10.79269	7.143568	5.137517	2.792105	0.560033	0.309742	0.168636	0.091584	0.050867	0.028491	6,252.6665	366.27341	6.087155	1,296	0.929226	10.5	4.222222	4	2.448889	1.590278	1.420408	0.633681	0.662384	0.50625	0.450668	0.228261	0.065972	0.060606	0.035491	0.023048	0.020888	0.009601	0.010859	0.008036	0.006933	0.462762	39,151	102.75043	193.67789	138.50076	24.527779	18	95	17	50	0	92	32	108	0	0	24	0	4	0	0	5,675.5742	5,798.1943	5,673.5879	7,529.3442	7,889.6377	1.691259	1.659022	1.691619	1.291217	1.232963	19	10	0.9	1.375189	31.234552	21.422565	20.53368	15.093432	13.232877	8.200155	30.984552	20.528227	19.184	14.35773	12.366749	7.591007	0.720571	0.446266	0.29975	0.184073	0.122443	0.077459	5.021878	428.91919	36.222439	17.509823	15.684223	14.749964	0.581451	0.325356	0.178028	0.094521	111.63889	0	0	0	4	0	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	708.41205	1.780932	706.6311	48.482365	154.14862	102.3132	9.751966	6.772498	25.794264	0	0	35.550434	325.59869	28.171394	17.938335	42.329433	33.795429	-0.87756	51.479984	84.030556	101.99583	273.76007	35.014828	0.230159	15.87979	0	24.663788	419
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)C	BACE_421	1	null	7.958607	509.64029	1.8375	3	4	9	36	1	3	4	116.63	86.251999	134.0882	62.587002	1	1	1	0	1	1	1	1	1	1	0	0	0	1	1	0	0	0	1	1	1	1	0	0	0	0	0	0	1	0	2	6	1	0	8	2	1	1	4	2	0	0	0	1	1	0	0	0	1	1	1	3	0	0	0	0	0	0	1	0	8.4767	13.6786	8	0	30.1049	2.2978	4.4709	1.1317	9.0575	4.5962	0	0	0	4.5914	5.8738	0	0	0	3.1231	4.0089	17.1035	51.4977	0	0	0	0	0	0	-2.7353	0	4.2384	2.2798	8	0	3.7631	1.1489	4.4709	1.1317	2.2644	2.2981	0	0	0	4.5914	5.8738	0	0	0	3.1231	4.0089	17.1035	17.165899	0	0	0	0	0	0	-2.7353	0	190	461.02368	226	398.92307	64	25.254532	1.854077	2.016805	0.19899	3,989	6.331746	32.415901	26	2.839639	0.202214	7,020.2607	157.56239	193.72066	76.666664	16,896	26,398.924	36.290123	13	17,349	42,248.23	221.61111	155	2,398	182	50.473457	6.537039	5.277956	875	411	11.416667	1.671296	20.944336	12.740258	9.908909	7.418416	5.059016	3.589132	0.581787	0.326673	0.176945	0.098912	0.053253	0.028713	3,300.6157	229.47272	4.64317	1,140	0.98002	8	4.666667	3.104167	2.865556	1.809167	1.233515	0.630244	0.526077	0.503133	0.369154	0.205128	0.083333	0.048503	0.046219	0.029658	0.020907	0.011671	0.010736	0.009865	0.007691	0.466021	18,224	87.867607	157.56239	115.92199	19.277779	36	92	22	0	0	41	17	0	0	0	0	0	0	0	0	3,165.2842	3,257.012	3,165.7546	4,123.1094	4,264.771	1.857618	1.807671	1.857346	1.438253	1.389512	14	7	1	1.474541	26.121668	18.066666	17.149416	14.478228	10.991702	9.065133	25.871668	17.24555	15.802455	13.360522	10.219825	8.031249	0.718657	0.442194	0.282187	0.17814	0.107577	0.066927	4.367147	356.74515	29.481894	13.236393	9.58437	10.839831	0.583036	0.343862	0.178524	0.107819	85.805557	0	0	1	2	1	0	0	36	39	19	24	4	-1	-0.25	-4	49	-25	0.527778	-2.631579	-0.052632	620.38208	27.747538	592.63452	61.682735	76.928642	113.07536	22.550739	6.659215	0	0	14.337763	0	325.14761	18.118513	17.938335	6.779002	33.175568	14.337763	42.899986	41.086876	234.32956	126.25228	44.920605	0	15.87979	0	24.663788	421
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(OC)cc1)C	BACE_422	1	null	7.958607	637.80933	3.5496	5	4	14	45	0	4	4	150.03	106.918	172.3575	79.207001	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	0	0	0	0	1	0	3	7	0	0	13	4	0	2	5	0	0	0	0	1	2	0	0	0	1	0	1	4	1	0	0	0	0	0	1	0	11.8518	21.830999	0	0	46.869099	6.2664	0	3.1051	10.0359	0	0	0	0	5.0828	12.4857	0	0	0	2.8766	0	18.1766	70.580597	7.7348	0	0	0	0	0	-3.003	0	3.9506	3.1187	0	0	3.6053	1.5666	0	1.5525	2.0072	0	0	0	0	5.0828	6.2429	0	0	0	2.8766	0	18.1766	17.645201	7.7348	0	0	0	0	0	-3.003	0	228	567.02368	261	486.76923	69	31.205173	1.85567	2.000602	0.179014	8,188	8.270707	39.706177	27	3.439526	0.213574	48,817.336	204.76215	264.40799	96.666664	34,463	53,032.691	62.398026	14	35,680	83,840.305	363.9111	251	5,081	286	64.842209	6.590036	5.54562	1,574	747	16.6	2.364445	26.484827	16.134974	12.38664	8.554179	5.986988	3.196713	0.588552	0.336145	0.187676	0.105607	0.05987	0.031651	7,319.6665	410.32184	6.98048	1,296	1.008436	10	5.111111	3.375	2.706667	1.798611	1.482449	0.788194	0.698917	0.58375	0.441996	0.208333	0.077441	0.048913	0.038667	0.023981	0.020308	0.01126	0.01059	0.008845	0.006697	0.448337	48,800	107.36816	204.76215	143.80945	24.777779	40	180	30	0	0	138	36	0	0	0	0	0	0	0	0	6,770.3271	6,899.3311	6,771.5889	9,028.6162	9,470.8252	1.624955	1.596344	1.624656	1.226891	1.169156	22	11	1	1.348108	32.648766	22.439402	21.079052	16.098984	13.039394	8.428912	32.398766	21.545063	19.729372	15.363282	12.173266	7.830576	0.719973	0.448855	0.29893	0.18967	0.121733	0.07753	5.20735	451.56989	38.304337	19.041241	16.640572	16.208046	0.580053	0.328693	0.168604	0.092915	106.47222	0	0	0	4	0	0	0	45	48	24	24	4	4	1	1	44	-20	0.533333	-1.666667	0.166667	813.30981	1.780932	811.52887	82.562546	128.40863	138.26758	9.751966	4.126243	14.433915	0	0	0	435.75897	28.171394	42.655674	6.779002	33.795429	-0.87756	64.828072	86.075012	244.77876	219.55872	38.471451	0.55013	15.87979	7.98017	24.663788	422
Clc1cc(N(S(=O)(=O)C)c2cc(ccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C(=O)NC2CCCCC2)C)cc(Cl)c1	BACE_423	1	null	7.958607	676.6734	4.8948	4	4	13	45	0	4	4	140.8	109.307	175.50391	80.675003	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	0	0	0	0	0	0	1	1	2	7	0	0	12	4	0	2	6	0	0	0	0	1	2	0	0	0	1	0	1	4	0	0	0	0	0	0	1	2	8.0366	21.639299	0	0	41.063301	6.1099	0	2.9817	9.7111	0	0	0	0	5.0379	12.3532	0	0	0	2.5795	0	18.060301	69.544403	0	0	0	0	0	0	-3.1596	15.3828	4.0183	3.0913	0	0	3.4219	1.5275	0	1.4908	1.6185	0	0	0	0	5.0379	6.1766	0	0	0	2.5795	0	18.060301	17.386101	0	0	0	0	0	0	-3.1596	7.6914	230	538.23352	263	468.99146	69	30.917492	1.830509	1.987853	0.179845	8,074	8.155556	39.59753	28	3.358738	0.210227	192,947.23	206.26149	263.82941	96.333336	33,989	50,282.344	60.285431	15	35,184	76,470.438	358.84445	248	4,988	286	69.621857	6.589063	5.644711	1,470	698	15.511111	2.478025	25.755157	15.811249	12.316262	8.329073	5.919935	3.134184	0.572337	0.329401	0.183825	0.102828	0.057475	0.030429	7,266.6665	407.35077	6.957771	1,296	0.988203	11	4.888889	3.8125	2.697778	2.222222	1.36	0.684028	0.785336	0.518125	0.438017	0.229167	0.072968	0.055254	0.037469	0.02886	0.017	0.010209	0.012466	0.00785	0.006844	0.471243	47,353	108.15626	206.26149	148.18001	24.111111	40	134	30	0	84	84	30	0	98	0	0	10	0	0	4	6,655.8862	6,823.1743	6,655.8081	8,811.7607	9,208.584	1.648432	1.612471	1.648367	1.251104	1.19536	20	10	1	1.364721	33.811901	22.872593	22.384024	16.316601	14.134979	8.781864	32.561901	21.400906	20.217848	15.109495	12.520101	7.788284	0.723598	0.445852	0.301759	0.186537	0.121554	0.075614	5.155005	455.46893	39.20163	19.138277	17.262068	16.672258	0.585238	0.324373	0.171138	0.093801	108.86111	0	0	0	4	0	0	0	45	48	24	24	4	4	1	1	44	-20	0.533333	-1.666667	0.166667	791.23267	1.780932	789.45172	69.868912	119.82863	138.26758	0	4.126243	13.202666	0	0	0	445.93863	18.41943	42.655674	6.779002	33.795429	-0.87756	118.64223	77.49501	235.91907	170.85905	38.471451	0.55013	15.87979	7.98017	24.663788	423
Clc1cccnc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N	BACE_424	1	null	7.958607	424.96631	5.2205	3	2	7	30	0	1	3	80.900002	66.029999	122.5042	55.582001	1	1	0	0	1	1	0	1	1	1	1	0	1	0	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	4	3	0	0	7	1	0	1	5	2	1	0	1	0	1	0	0	2	0	0	0	1	0	0	0	0	0	0	0	1	20.0226	8.5542	0	0	23.2738	1.5528	0	1.7858	9.2713	4.0384	2.1188	0	9.8847	0	6.0518	0	0	12.2728	0	0	0	17.392099	0	0	0	0	0	0	0	7.7096	5.0056	2.8514	0	0	3.3248	1.5528	0	1.7858	1.8543	2.0192	2.1188	0	9.8847	0	6.0518	0	0	6.1364	0	0	0	17.392099	0	0	0	0	0	0	0	7.7096	156	343.60495	179	366.11111	46	20.284718	1.791045	1.966307	0.222032	2,770	6.367816	28.61606	21	3.098069	0.251617	7,795.2988	115.31527	155.89389	63.333332	11,579	16,944.777	33.422222	11	11,664	24,406.111	184.66667	132	1,580	130	27.634497	5.48947	1.631699	776	372	12.4	2.093333	17.998114	10.21646	8.980906	5.106996	3.301564	1.909973	0.599937	0.319264	0.195237	0.092854	0.048552	0.026164	2,277.9238	127.6946	5.394335	210	0.957793	8	4	2.0625	1.84	1.145833	0.850612	0.454861	0.40262	0.3425	0.214876	0.25	0.086957	0.044837	0.044878	0.028646	0.021811	0.012996	0.013421	0.01181	0.007958	0.515355	13,365	67.670334	115.31527	90.179039	15.416667	38	24	0	0	30	0	0	0	11	0	0	0	0	0	0	2,250.2532	2,264.1094	2,250.0249	2,544.281	2,614.7	1.854226	1.84545	1.854343	1.655068	1.613014	16	8	1	1.493177	22.38854	14.425524	14.241605	10.639105	8.286048	5.708059	21.88854	14.136848	13.870813	10.28069	7.96457	5.489569	0.729618	0.441777	0.301539	0.186922	0.117126	0.0752	4.047958	256.71964	25.085827	11.051844	10.301444	9.241488	0.595357	0.320549	0.155992	0.086827	66.027779	0	0	0	3	0	0	0	30	32	16	17	3	2	0.666667	1.5	32	-15	0.533333	-1.875	0.125	538.81824	0	538.81824	61.384914	57.069668	85.671783	10.921895	6.558909	1.91697	8.59645	0	7.026261	299.67142	0	47.01215	9.441768	0	0	76.709969	46.896568	227.79527	85.848518	37.133846	0	7.98017	0	0	424
S1(=O)(=O)CC(Cc2cc(OC3CCC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_426	1	null	7.958607	505.66501	2.8599	3	3	8	35	0	4	4	114.61	83.500999	135.17081	60.709	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	1	1	1	0	1	0	0	0	1	0	3	7	0	0	6	4	0	0	6	0	1	0	1	1	0	0	0	0	0	0	1	2	1	0	1	0	0	0	1	0	15.1622	17.490101	0	0	24.2218	5.6874	0	0	12.4926	0	1.8162	0	9.6091	5.0743	0	0	0	0	0	0	17.7691	35.705299	8.9016	0	18.8328	0	0	0	-2.3447	0	5.0541	2.4986	0	0	4.037	1.4218	0	0	2.0821	0	1.8162	0	9.6091	5.0743	0	0	0	0	0	0	17.7691	17.8526	8.9016	0	18.8328	0	0	0	-2.3447	0	190	433.02368	221	360.46155	55	24.15592	1.810345	1.994053	0.203464	4,054	6.813446	32.27877	28	3.119606	0.228275	24,076.516	146.32848	189.88707	75.166664	17,341	25,670.691	39.627754	14	18,036	39,072	231.65715	164	2,368	162	56.761658	6.532072	5.105503	982	460	13.142858	2.204082	21.134981	13.135697	12.034324	7.337461	5.909848	3.857915	0.603857	0.345676	0.211128	0.111174	0.067929	0.040187	3,354.5	239.61565	5.644481	864	1.037029	11	4.333334	3.5	2.551111	1.486111	0.956735	0.848958	0.666163	0.486875	0.239465	0.289474	0.078788	0.063636	0.04906	0.028579	0.01876	0.016979	0.013595	0.011065	0.006302	0.569936	20,475	82.674561	146.32848	110.99602	19.027779	9	48	11	11	0	35	13	27	0	0	7	0	0	0	0	3,388.7292	3,460.886	3,387.9617	4,259.4727	4,403.7153	1.585653	1.548822	1.585897	1.277157	1.240338	17	9	0.888889	1.330164	25.630104	17.263189	18.113144	12.751601	10.976672	8.274233	25.380104	16.409636	16.826912	11.936827	9.395779	7.34869	0.725146	0.431833	0.295209	0.180861	0.113202	0.076549	4.432195	330.50815	28.449245	12.530725	11.792511	10.185419	0.607449	0.333818	0.166283	0.096106	83.055557	0	1	0	3	0	0	0	35	38	22	22	4	4	1	1	40	-18	0.628571	-1.636364	0.181818	633.06482	1.780932	631.28387	63.515644	71.510376	86.719269	9.751966	7.938765	15.429726	0	0	17.775217	360.42386	28.171394	12.853045	51.570648	0	0	56.657166	40.996513	220.38809	153.07722	36.498634	0	8.188327	0	24.663788	426
Fc1c(cccc1C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_427	1	null	7.958607	538.67328	3.7644	5	4	11	39	0	3	4	97.290001	90.167999	142.64571	64.190002	1	1	1	0	1	1	1	1	1	0	1	0	0	1	1	0	0	1	0	0	1	1	1	0	1	0	0	0	0	0	4	8	1	0	5	3	1	1	6	0	2	0	0	1	1	0	0	1	0	0	1	1	2	0	1	0	0	0	0	0	19.4182	21.9827	7	0	18.6996	4.391	3.7158	1.2597	12.3841	0	3.5002	0	0	5.4213	5.84	0	0	7.3429	0	0	18.0814	17.096399	17.847799	0	19.104	0	0	0	0	0	4.8545	2.7478	7	0	3.7399	1.4637	3.7158	1.2597	2.064	0	1.7501	0	0	5.4213	5.84	0	0	7.3429	0	0	18.0814	17.096399	8.9239	0	19.104	0	0	0	0	0	206	509	240	480	61	26.928509	1.828125	1.994662	0.192705	5,200	7.017544	34.87001	28	2.963727	0.206491	25,054.268	171.38159	217.12793	85	21,866	34,369	42.991451	14	22,402	54,664	266.66666	187	3,107	174	52.645626	6.920032	2.283287	1,052	499	12.794871	1.637081	23.427494	13.738884	12.197541	7.131353	5.72591	3.725807	0.600705	0.327116	0.19996	0.09769	0.057837	0.033266	4,514.5381	290.59796	5.655399	840	0.981349	11	4.444445	3.5625	2.684444	1.409722	1.380408	0.859375	0.689846	0.555625	0.462708	0.261905	0.07533	0.058402	0.043297	0.022737	0.02263	0.013428	0.011692	0.009417	0.007843	0.518838	26,012	93.287064	171.38159	116.43165	21.5	16	66	0	23	0	42	0	32	0	0	0	0	0	0	0	4,561.7739	4,565.8862	4,561.0806	5,582.5459	5,852.4043	1.606223	1.604801	1.606352	1.320692	1.262134	16	8	1	1.415284	28.208532	18.52092	17.788071	12.988512	11.277297	8.05525	28.208532	18.52092	17.788071	12.988512	10.813909	8.05525	0.723296	0.440974	0.291608	0.177925	0.113831	0.071922	4.66242	385.17044	31.867605	14.903718	13.196954	12.178098	0.587515	0.326606	0.175034	0.095885	90.166664	0	1	0	3	0	0	0	39	42	19	21	4	2	0.5	2	40	-19	0.487179	-2	0.105263	719.42413	15.818947	703.60516	93.216339	38.819675	99.014641	20.673861	9.406118	5.680174	0	14.038015	25.182302	413.39301	38.175629	24.717337	27.216984	0	14.038015	48.077168	36.865875	301.86465	139.24112	40.987972	7.407086	16.168497	0	24.663788	427
S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C	BACE_429	1	null	7.920819	757.86511	5.5716	6	3	17	54	1	3	5	142.52	135.08701	202.681	96.606003	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	1	0	1	0	1	1	1	0	1	0	0	0	1	0	3	4	0	0	20	2	0	2	10	0	0	0	0	1	1	0	1	0	1	0	1	3	2	0	2	0	0	0	1	0	11.2002	8.6814	0	0	68.301804	1.6391	0	2.8568	16.6772	0	0	0	0	4.875	5.82	0	6.554	0	2.8719	0	17.946699	53.5117	16.3703	0	35.836899	0	0	0	-3.153	0	3.7334	2.1703	0	0	3.4151	0.8195	0	1.4284	1.6677	0	0	0	0	4.875	5.82	0	6.554	0	2.8719	0	17.946699	17.8372	8.1851	0	17.9184	0	0	0	-3.153	0	276	787.02368	316	680.76923	83	37.966747	1.878261	2.019981	0.162292	12,609	8.81132	45.349827	33	3.405779	0.185961	269,279.88	269.37189	330.66415	117.66666	53,348	89,572.234	83.185188	17	55,712	156,304.77	467	311	8,424	374	86.675903	7.159842	5.760834	1,924	907	16.796297	2.1893	30.453402	17.867912	13.446657	8.908485	6.260043	3.433006	0.563952	0.308067	0.168083	0.090903	0.049683	0.027032	11,216.167	696.17029	6.105618	7,776	0.924202	12.5	5.111111	4.375	2.871111	2.277778	2.112653	0.984375	0.991938	0.79	0.702785	0.215517	0.063889	0.052711	0.033385	0.025309	0.022007	0.009844	0.010333	0.0079	0.006758	0.440894	77,119	133.79207	269.37189	172.11592	30.277779	39	164	23	74	0	141	39	134	0	0	24	0	4	0	0	9,998.5254	10,157.896	9,996.8076	13,860.349	14,741.091	1.611998	1.587501	1.612122	1.177699	1.110088	22	11	1	1.284196	38.916351	26.782738	25.246483	18.955921	16.233187	10.279068	38.666351	25.888401	23.896805	18.220219	15.374705	9.678622	0.716044	0.446352	0.29871	0.185921	0.122021	0.07621	5.771941	597.31012	45.466366	22.669727	20.278494	19.087223	0.579145	0.323801	0.174152	0.094111	134.63889	0	0	0	5	0	0	0	54	58	30	30	5	5	1	1	55	-25	0.555556	-1.666667	0.166667	890.80487	1.780932	889.02393	65.05529	188.46861	119.10977	9.751966	23.640015	25.794264	0	0	35.550434	423.43454	28.171394	17.938335	54.112717	33.795429	10.986153	85.799973	96.697495	137.22569	343.73688	41.567066	0.230159	15.87979	0	24.663788	429
S(=O)(=O)(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccc(OC)cc1	BACE_430	1	null	7.920819	738.86023	5.0562	6	3	18	52	0	3	4	147.23	133.58701	193.98199	90.174004	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	1	0	0	0	1	0	4	7	0	0	14	2	0	2	10	0	0	0	0	1	1	0	0	0	1	0	1	4	2	0	2	0	0	0	1	0	16.8081	17.7943	0	0	45.1866	1.57	0	2.0222	14.4938	0	0	0	0	4.8644	5.7608	0	0	0	4.1016	0	17.946199	73.283203	15.7707	0	35.865601	0	0	0	-3.5265	0	4.202	2.542	0	0	3.2276	0.785	0	1.0111	1.4494	0	0	0	0	4.8644	5.7608	0	0	0	4.1016	0	17.946199	18.320801	7.8853	0	17.9328	0	0	0	-3.5265	0	262	757.02368	303	619.0769	84	35.194157	1.808696	1.967593	0.168564	11,251	8.484917	43.873379	30	3.320659	0.185872	1,984,596	256.37314	314.48923	114.16666	46,531	78,260.078	76.78698	17	47,407	133,320.47	432.73077	291	7,370	350	98.5905	7.026364	6.171818	1,744	839	16.134615	2.068047	30.071655	17.642834	13.140018	9.091427	6.326317	3.764941	0.578301	0.320779	0.172895	0.094702	0.053613	0.02988	9,967.667	485.61169	5.932129	1,296	0.962336	13	6.222222	4.375	3.048889	2.486111	1.79102	1.229167	1.196523	0.743125	0.677788	0.236364	0.081871	0.052083	0.036296	0.028576	0.019258	0.012804	0.012209	0.007431	0.006988	0.486893	66,371	128.09875	256.37314	165.3046	30.027779	20	154	19	52	0	192	39	160	0	0	22	0	4	0	0	8,875.2305	9,350.833	8,872.75	11,659.454	11,999.477	1.905722	1.802919	1.906075	1.465892	1.431382	21	11	0.909091	1.502723	38.087925	25.661985	23.594269	19.365829	15.396185	10.677093	37.837925	24.87331	22.275337	18.051441	14.319058	9.580388	0.727652	0.452242	0.293097	0.188036	0.121348	0.076035	5.493714	564.43774	45.088955	22.355522	17.60457	19.384367	0.575137	0.336734	0.174927	0.095406	133.13889	0	0	0	4	0	0	0	52	55	24	24	4	4	1	1	44	-20	0.461538	-1.666667	0.166667	904.01129	1.780932	902.23035	95.47303	134.23883	127.94301	19.503931	10.007607	23.815886	0	0	35.550434	457.47858	37.923359	35.876671	43.034393	33.795429	0	37.771442	110.08928	241.13289	283.65759	32.495197	0	23.571255	0	24.663788	430
Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_431	1	null	7.920819	417.3811	3.771	4	0	6	30	1	1	3	77.150002	85.751999	96.544899	45.759998	1	1	0	0	1	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	1	0	0	7	1	2	2	5	0	1	0	1	0	0	0	1	0	1	0	0	1	2	0	3	0	0	0	0	0	6.8654	1.3557	0	0	18.9821	-2.3482	7.8028	1.4921	4.803	0	-0.8092	0	9.0576	0	0	0	6.0172	0	2.5326	0	0	15.9791	13.0545	0	46.291801	0	0	0	0	0	3.4327	1.3557	0	0	2.7117	-2.3482	3.9014	0.746	0.9606	0	-0.8092	0	9.0576	0	0	0	6.0172	0	2.5326	0	0	15.9791	6.5272	0	15.4306	0	0	0	0	0	156	552	187	478	52	20.284718	1.791045	1.966307	0.222032	2,414	5.549425	27.83107	21	2.830868	0.21489	3,070.5085	121.35217	151.58711	69	9,941	20,140	32.119999	11	9,793	39,769	160.93333	104	1,708	150	54.274883	6.249231	4.316618	684	332	11.066667	1.622222	16.156324	8.759563	6.376878	4.561009	3.011278	1.861268	0.538544	0.273736	0.138628	0.072397	0.037641	0.019188	1,939.3667	108.71594	3.469323	180	0.821209	7.5	4.666667	3.298611	2.175556	1.514445	1.137914	0.747449	0.411958	0.340949	0.152129	0.234375	0.101449	0.063435	0.041838	0.029124	0.024737	0.018686	0.01177	0.011365	0.006915	0.536779	9,945	70.685356	121.35217	92.229218	18.5	6	57	0	75	0	28	0	73	0	0	0	0	26	0	0	1,852.2322	1,854.9514	1,849.5256	2,475.6094	2,642.0405	2.278637	2.275976	2.280997	1.792085	1.698578	15	8	0.875	1.762165	21.88854	14.289766	13.031892	10.922125	8.61449	6.340542	21.88854	14.289766	13.031892	10.922125	8.61449	6.140558	0.729618	0.446555	0.283302	0.173367	0.107681	0.066745	3.856257	273.4971	24.465645	10.626605	7.731903	8.666225	0.582839	0.343959	0.185329	0.106701	85.75	0	0	1	2	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	463.38596	28.375778	435.01016	43.984993	53.953518	66.951912	9.751966	52.503624	10.745362	0	28.375778	17.775217	179.34358	10.004236	40.543346	27.482035	36.484203	14.337763	25.739992	39.612499	59.351048	154.89883	36.709339	3.271739	7.98017	0	6.970751	431
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)N(CC2)C)C)c(F)cc1	BACE_433	1	null	7.920819	375.82779	2.2609	3	1	3	26	0	1	3	83.610001	65.529999	97.453796	44.391998	1	1	0	0	1	0	0	1	1	0	1	0	1	0	1	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	2	2	0	0	6	0	0	2	5	0	1	0	1	0	1	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	8.4031	4.919	0	0	16.780899	0	0	2.1967	6.2073	0	0.5009	0	9.5864	0	4.4664	0	6.7727	5.1986	3.7536	0	0	14.7797	0	0	17.9643	0	0	0	0	6.8829	4.2015	2.4595	0	0	2.7968	0	0	1.0983	1.2415	0	0.5009	0	9.5864	0	4.4664	0	6.7727	5.1986	3.7536	0	0	14.7797	0	0	17.9643	0	0	0	0	6.8829	138	377.60495	162	375.11111	43	17.799812	1.803468	1.982995	0.237024	1,737	5.344616	24.97934	20	2.862961	0.241935	863.58557	96.876442	126.75832	57.333332	7,388	12,332.444	22	10	7,494	20,438.223	133.61539	97	952	104	36.001141	6.464988	2.073361	588	279	10.730769	1.54142	14.461483	8.077777	6.425818	4.450922	2.80996	1.672185	0.556211	0.288492	0.156727	0.085595	0.043906	0.024958	1,374.3334	88.464966	4.303812	216	0.865476	7.5	4.444445	2.3125	1.897778	1	0.648163	0.510417	0.307634	0.165625	0.185593	0.267857	0.108401	0.053779	0.051291	0.029412	0.020908	0.018229	0.012818	0.007887	0.0116	0.570583	7,051	59.001663	96.876442	80.49929	14.416667	56	30	0	29	46	0	0	7	6	0	0	0	0	11	0	1,332.9128	1,346.0564	1,331.9595	1,788.3229	1,910.6095	2.039027	2.024554	2.040069	1.546075	1.451773	14	7	1	1.572946	19.396976	12.570188	12.255439	9.98911	7.551811	5.268108	18.896976	12.281513	11.84719	9.700435	7.385144	5.054031	0.726807	0.438625	0.288956	0.186547	0.115393	0.075433	3.650335	217.80231	21.11425	8.821032	7.394616	7.163442	0.601374	0.348932	0.169904	0.097843	65.527779	0	0	0	3	0	0	0	26	28	18	18	3	3	1	1	33	-15	0.692308	-1.666667	0.166667	424.62003	0	424.62003	53.613495	37.363598	75.941307	10.921895	12.353073	12.281507	4.699446	0	17.775217	199.67049	0	41.203159	33.738289	0	0	26.907076	69.972809	134.2883	60.953518	49.865414	0	0	7.691464	0	433
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1	BACE_434	1	null	7.920819	577.65167	1.6325	4	4	12	39	0	5	3	137.83	110.056	141.8215	61.915001	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	3	6	0	0	6	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	2	1	2	0	4	0	0	1	0	0	12.8388	12.1405	0	0	22.758801	2.971	0	0	9.7645	0	-2.7186	0	9.2412	5.0388	0	0	0	0	0	0	33.1152	17.7043	15.1081	0	68.523003	0	0	0.0743	0	0	4.2796	2.0234	0	0	3.7931	0.7428	0	0	1.6274	0	-1.3593	0	9.2412	5.0388	0	0	0	0	0	0	16.5576	17.7043	7.5541	0	17.130699	0	0	0.0743	0	0	202	617.1322	234	475.63635	64	25.254532	1.720588	1.910857	0.19899	5,574	7.522267	35.301315	26	3.224363	0.226769	475,947.28	168.56142	219.81523	89.333336	22,805	40,877.91	48.60355	15	22,779	71,603.453	285.84616	204	3,192	202	82.581253	6.570598	6.009125	1,179	575	14.743589	2.391847	22.301874	12.783656	10.840677	7.236544	4.807508	2.970264	0.571843	0.311796	0.180678	0.099131	0.055259	0.031599	4,768	207.11476	6.507584	216	0.935389	12	5.555556	3.5	2.808889	1.694444	1.242449	0.881944	0.698917	0.52125	0.408938	0.292683	0.092593	0.054688	0.047608	0.027778	0.020368	0.014948	0.013704	0.010638	0.008701	0.575007	31,023	92.019028	168.56142	124.18089	24.361111	9	75	11	62	0	98	32	179	0	0	37	0	27	0	0	4,655.5938	4,732.5186	4,651.0938	6,272.5879	6,620.772	1.883992	1.850411	1.885294	1.434322	1.369168	19	10	0.9	1.578313	29.24613	18.941492	18.650118	14.414985	11.017618	8.097173	28.957455	18.24457	17.86183	13.709866	10.130991	7.350135	0.742499	0.44499	0.297697	0.187806	0.116448	0.078193	4.580681	372.03909	33.763046	14.630787	12.184891	12.666152	0.59707	0.340831	0.163259	0.092115	109.75926	0	0	0	3	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	697.21509	1.780932	695.4342	73.957909	90.061623	88.014114	9.751966	61.994183	15.429726	0	0	17.775217	340.23038	54.814129	12.853045	34.672932	54.055416	0	46.35144	42.924709	151.81572	222.47083	33.514153	0.980913	16.376654	0	26.385181	434
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(F)cnc1	BACE_435	1	null	7.889411	456.4866	4.5209	3	0	4	34	0	1	5	73.269997	84.086998	126.9815	61.036999	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	1	1	0	1	0	1	0	0	1	0	0	0	0	0	2	1	0	0	12	0	0	2	9	0	1	0	1	0	0	0	1	1	0	1	0	1	0	0	2	0	0	0	0	0	8.2328	2.1844	0	0	37.6171	0	0	2.1842	13.1749	0	-0.2106	0	9.5036	0	0	0	6.6936	5.3606	0	3.3191	0	15.9739	0	0	34.292702	0	0	0	0	0	4.1164	2.1844	0	0	3.1348	0	0	1.0921	1.4639	0	-0.2106	0	9.5036	0	0	0	6.6936	5.3606	0	3.3191	0	15.9739	0	0	17.146299	0	0	0	0	0	190	524	235	533	66	24.96685	1.915493	2.084063	0.200133	3,017	5.377897	30.187584	30	2.636905	0.179563	1,520.7676	154.32828	175.36461	74	13,156	23,034	30.380623	14	13,783	41,794	177.47058	113	2,192	140	47.058323	6.927539	2.436845	705	325	9.558824	1.349481	18.718479	10.925626	8.345449	6.289848	4.589325	2.902499	0.550543	0.287516	0.146411	0.075781	0.040257	0.020732	2,273.0459	219.59752	3.105691	6,264	0.862549	8	5.333334	4.076389	2.602778	1.806111	1.382993	0.953196	0.621331	0.360008	0.202428	0.210526	0.093567	0.061763	0.038276	0.02656	0.020043	0.01513	0.011949	0.009474	0.008435	0.48729	11,656	87.857704	154.32828	102.12635	18	37	27	0	56	0	0	0	21	0	0	0	0	11	0	0	2,312.613	2,314.9717	2,310.5039	2,679.3442	2,794.4219	1.906808	1.905229	1.908011	1.6835	1.62665	12	6	1	1.472574	24.034805	16.345409	15.214334	13.606848	11.705529	8.542321	24.034805	16.345409	15.214334	13.606848	11.705529	8.342338	0.706906	0.430142	0.266918	0.163938	0.10268	0.061795	4.087871	360.91922	25.528509	10.330194	7.232241	7.756308	0.594697	0.371334	0.211385	0.12187	84.083336	0	0	1	4	0	0	0	34	38	27	29	5	3	0.6	1.666667	55	-26	0.794118	-1.925926	0.111111	494.90466	0	494.90466	39.640827	78.017616	86.789688	32.765686	26.261126	11.360349	0	0	35.550434	184.51894	-0.300915	49.939968	35.550434	0	0	42.899986	59.248981	125.85979	142.42532	32.376995	0	0	6.904104	0	435
S(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccccc1	BACE_436	1	null	7.886056	676.83551	6.0884	4	3	17	48	0	2	4	120.78	115.336	186.6707	86.863998	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	1	1	0	0	0	0	3	7	0	0	15	2	0	2	9	0	0	0	0	1	1	0	0	0	1	0	1	2	1	0	2	1	0	0	0	0	13.4474	18.639099	0	0	52.207699	1.8631	0	2.5393	15.7918	0	0	0	0	4.931	5.8968	0	0	0	4.2703	0	17.8827	37.266701	8.0751	0	35.680801	2.7939	0	0	0	0	4.4825	2.6627	0	0	3.4805	0.9315	0	1.2697	1.7546	0	0	0	0	4.931	5.8968	0	0	0	4.2703	0	17.8827	18.6334	8.0751	0	17.840401	2.7939	0	0	0	0	238	641.44446	271	585.33331	72	33.402397	1.87013	2.00548	0.173026	9,306	8.25	41.397015	26	3.254453	0.195956	51,156.867	225.0836	285.06042	104.5	38,783	62,546.668	68.916664	14	39,783	102,409.34	387.75	262	6,036	306	66.900024	6.921574	2.410501	1,502	719	14.979167	2.149306	27.625402	16.243568	11.662535	7.750092	5.476647	3.078952	0.575529	0.318501	0.171508	0.092263	0.051666	0.028509	8,309.333	437.55185	5.911757	1,296	0.955504	10.5	4	3.5625	2.48	1.618056	1.423673	0.961806	0.905014	0.52625	0.525048	0.205882	0.058824	0.049479	0.033973	0.021014	0.017576	0.011315	0.010523	0.006191	0.006251	0.414778	53,511	114.89989	225.0836	149.22873	26.694445	20	76	19	52	0	54	32	80	0	0	22	0	4	0	0	7,517.4463	7,824.4028	7,515.103	9,677.0557	10,025.192	1.776604	1.704507	1.776968	1.391658	1.348631	19	10	0.9	1.436589	34.821232	23.588854	20.932114	16.716108	14.083816	9.51676	34.467682	23.180605	20.236912	16.011984	13.275623	8.678953	0.718077	0.454522	0.297602	0.190619	0.125242	0.080361	5.377525	494.80939	41.142651	21.798876	18.634905	18.684656	0.565079	0.323902	0.177272	0.096853	115.33334	0	0	0	4	0	0	0	48	51	24	24	4	4	1	1	44	-20	0.5	-1.666667	0.166667	848.45618	1.780932	846.67523	82.779388	145.33846	94.147575	9.751966	10.007607	18.750696	0	0	35.550434	452.13004	28.171394	35.876671	43.034393	0	0	80.273079	92.929283	230.7644	254.15707	35.014828	0	23.571255	0	24.663788	436
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(=O)C[NH2+]C1CCOCC1)C	BACE_437	1	null	7.886056	553.69287	0.4133	4	2	9	39	0	2	5	122.7	90.418999	147.0661	66.894997	1	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	1	1	0	1	1	0	0	0	0	0	1	0	2	9	0	0	8	2	0	2	4	2	0	0	0	1	1	0	0	0	1	1	0	4	1	0	0	0	0	0	1	0	8.5233	22.6724	0	0	30.232901	3.4137	0	2.9726	9.048	4.6228	0	0	0	5.1405	5.8036	0	0	0	3.1468	4.0326	0	70.782303	8.8018	0	0	0	0	0	-2.7387	0	4.2616	2.5192	0	0	3.7791	1.7068	0	1.4863	2.262	2.3114	0	0	0	5.1405	5.8036	0	0	0	3.1468	4.0326	0	17.695601	8.8018	0	0	0	0	0	-2.7387	0	210	511.02368	250	439.92307	69	28.432585	1.925926	2.073091	0.187539	5,014	6.766532	34.742134	30	2.919894	0.199374	3,812.6582	176.55403	215.69051	83.666664	21,823	33,141.922	41.919788	14	23,167	53,167.461	257.1282	179	3,047	197	55.344078	6.687705	5.297023	1,032	474	12.153846	1.798817	22.85759	14.263534	11.21097	8.563639	5.867646	3.88724	0.586092	0.33171	0.180822	0.103176	0.055882	0.029227	4,134.3159	350.6218	5.036688	6,840	0.99513	8.5	4.888889	3.041667	2.936667	1.955	1.234331	0.692744	0.616276	0.490633	0.356604	0.197674	0.078853	0.044082	0.045179	0.030077	0.019286	0.011546	0.010812	0.008043	0.006044	0.445553	24,333	96.936729	176.55403	125.98194	20.777779	36	130	22	0	0	88	31	0	0	0	0	0	0	0	0	4,069.3542	4,170.6787	4,069.978	5,285.0557	5,483.9219	1.570238	1.534184	1.57	1.218165	1.173016	15	8	0.875	1.274532	27.820339	19.584303	18.73502	15.970209	12.249798	9.711303	27.570339	18.763189	17.38806	14.852505	11.477921	8.677419	0.706932	0.436353	0.280453	0.178946	0.109314	0.067792	4.685537	403.08749	30.941406	13.86	10.618834	10.996099	0.588614	0.347353	0.180792	0.108056	89.972221	0	0	1	3	1	0	0	39	43	25	30	5	0	0	0	60	-30	0.641026	-2.4	0	666.51294	13.409775	653.10321	78.012619	66.232201	132.82961	22.550739	6.659215	0	0	0	0	360.22858	11.484252	35.876671	6.779002	33.175568	0	42.899986	41.086876	244.83191	173.72414	38.357239	0	13.633526	0	24.663788	437
S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)-c1ccccc1)c1ccccc1)C	BACE_438	1	null	7.886056	688.77832	6.2079	3	3	14	49	0	3	5	111.7	127.836	183.30659	88.802002	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	0	0	1	0	0	0	1	0	1	3	0	0	22	2	0	1	8	0	1	0	0	1	1	0	0	0	1	0	1	3	0	0	3	0	0	0	1	0	3.3281	6.9148	0	0	75.945503	1.9362	0	1.003	14.5752	0	-3.8889	0	0	4.6415	5.8975	0	0	0	2.8672	0	17.773701	52.6297	0	0	47.8461	0	0	0	-3.0939	0	3.3281	2.3049	0	0	3.4521	0.9681	0	1.003	1.8219	0	-3.8889	0	0	4.6415	5.8975	0	0	0	2.8672	0	17.773701	17.5432	0	0	15.9487	0	0	0	-3.0939	0	256	719.02368	295	608.76923	77	34.67091	1.884615	2.029054	0.169831	9,654	8.209184	41.937119	33	3.230175	0.192252	46,948.449	237.74046	291.86655	106.66666	41,076	70,971.844	65.429405	16	43,011	127,380.92	394.0408	270	6,078	285	81.90155	7.023193	5.708873	1,574	738	15.061225	2.184923	27.015249	16.324745	12.431459	8.362953	5.978339	3.334289	0.551332	0.308014	0.165753	0.090902	0.050664	0.027108	8,483	578.19769	6.497844	7,776	0.924042	11.5	5.333334	3.75	2.706667	2.298611	1.828571	0.850694	0.839506	0.74	0.458627	0.216981	0.071111	0.048701	0.033833	0.026421	0.020779	0.009558	0.009877	0.008605	0.00546	0.445866	55,943	121.85486	237.74046	155.01508	27.277779	18	67	17	93	0	41	17	165	0	0	48	0	6	0	0	7,805.8335	7,948.3213	7,801.9248	10,018.987	10,479.793	1.555457	1.529543	1.555901	1.222206	1.169952	19	10	0.9	1.264602	35.270088	24.274517	23.741587	17.458492	14.740247	9.644936	35.020088	23.38018	22.391907	16.72279	13.881765	9.04449	0.714696	0.441135	0.298559	0.181769	0.117642	0.073532	5.386457	531.69507	40.507336	19.07443	17.343575	15.768456	0.586808	0.324056	0.171632	0.097413	127.38889	0	0	0	5	0	0	0	49	53	30	30	5	5	1	1	55	-25	0.612245	-1.666667	0.166667	779.22174	1.780932	777.4408	35.788727	205.6286	102.3132	0	67.386826	9.368727	0	0	0	358.73566	18.41943	17.938335	6.779002	87.850845	-0.87756	137.27995	62.20322	80.722191	303.04175	23.654478	0.230159	15.87979	0	26.100143	438
Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1	BACE_439	1	null	7.886056	431.40771	4.2572	4	0	6	31	1	1	3	77.150002	87.418999	101.5861	47.595001	1	1	0	0	1	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	3	1	0	0	6	1	2	2	6	0	1	0	1	0	0	0	1	0	1	0	0	1	2	0	3	0	0	0	0	0	10.588	1.3737	0	0	17.011801	-2.2963	7.9044	1.5985	6.8478	0	-0.7642	0	9.1813	0	0	0	6.1586	0	2.5948	0	0	16.2756	13.4375	0	47.3694	0	0	0	0	0	3.5293	1.3737	0	0	2.8353	-2.2963	3.9522	0.7992	1.1413	0	-0.7642	0	9.1813	0	0	0	6.1586	0	2.5948	0	0	16.2756	6.7187	0	15.7898	0	0	0	0	0	162	560	195	489	55	20.690184	1.763033	1.949212	0.219846	2,590	5.569892	28.483606	22	2.840461	0.208036	8,817.9961	128.2534	157.83661	71	10,627	21,169	32.505722	12	10,440	41,040	167.09677	108	1,832	158	55.832954	6.313347	4.322451	707	344	11.096774	1.608741	17.078974	9.17623	6.832777	4.87251	3.236363	2.05655	0.550935	0.278068	0.14235	0.073826	0.038528	0.019775	2,086.3999	113.3009	3.464549	180	0.834203	8	5.111111	3.486111	2.526667	1.681111	1.315918	0.794324	0.481749	0.360949	0.168658	0.242424	0.106481	0.063384	0.045939	0.029493	0.025802	0.018053	0.01302	0.01128	0.007333	0.555877	10,653	74.012466	128.2534	94.693314	19	6	57	0	75	0	28	0	73	0	0	0	0	26	0	0	1,994.2976	1,997.1129	1,991.4984	2,640.2813	2,812.6956	2.326972	2.324355	2.32929	1.844703	1.751324	15	8	0.875	1.803937	22.758783	14.70045	13.561583	11.391747	8.914882	6.842408	22.758783	14.70045	13.561583	11.391747	8.914882	6.642424	0.734154	0.445468	0.282533	0.172602	0.10613	0.067095	3.876695	289.15582	25.446608	10.833533	7.681561	8.892796	0.586772	0.348823	0.18658	0.110591	87.416664	0	0	1	2	0	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	489.58307	28.375778	461.20728	54.00568	45.37352	66.951912	9.751966	55.149879	10.745362	0	28.375778	17.775217	201.45375	10.004236	40.543346	27.482035	36.484203	14.337763	25.739992	43.699444	92.223373	144.13667	36.709339	3.271739	7.98017	0	6.970751	439
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(F)ccc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_440	1	null	7.886056	611.67438	5.1275	4	3	13	44	0	2	4	100.41	114.003	158.5594	74.223	1	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	1	1	1	1	1	0	1	0	0	0	0	0	3	6	0	0	11	2	0	2	7	2	0	0	0	1	1	0	0	0	1	1	1	2	1	0	3	0	0	0	0	0	12.6754	15.3198	0	0	34.309601	1.5795	0	1.7943	8.961	3.119	0	0	0	4.8131	5.5873	0	0	0	3.7358	2.951	17.517599	35.4506	7.9744	0	52.879501	0	0	0	0	0	4.2251	2.5533	0	0	3.1191	0.7898	0	0.8971	1.2801	1.5595	0	0	0	4.8131	5.5873	0	0	0	3.7358	2.951	17.517599	17.7253	7.9744	0	17.626499	0	0	0	0	0	224	675	260	609	69	30.342129	1.833333	1.992906	0.181542	7,362	7.782241	38.6348	27	3.274455	0.203163	115,524.8	201.00581	254.78195	98.5	30,735	53,196	59.545456	15	31,472	93,324	334.63635	224	4,868	268	77.090431	6.697395	2.469647	1,396	666	15.136364	2.012397	25.025824	14.537569	10.841084	7.472098	4.983784	3.101207	0.568769	0.30931	0.166786	0.090025	0.047921	0.025843	6,521.4941	373.61877	5.740861	1,044	0.92793	10	4.666667	3.888889	2.823889	1.826945	1.32585	0.909793	0.820137	0.552199	0.509752	0.212766	0.071795	0.056361	0.040926	0.026477	0.018415	0.012463	0.011235	0.007564	0.00718	0.458002	40,619	105.68769	201.00581	134.0724	25.75	34	102	0	100	0	54	0	117	0	0	0	0	28	0	0	6,103.3213	6,112.8184	6,100.0171	8,072.9053	8,627.6436	1.709037	1.706557	1.709663	1.309997	1.230157	20	10	1	1.421053	31.802389	21.086958	18.99531	15.310428	12.238512	8.754234	31.802389	21.086958	18.99531	15.310428	12.238512	8.517236	0.722782	0.448659	0.292236	0.184463	0.117678	0.074063	5.059804	446.79453	36.655907	17.826187	15.075719	14.850798	0.576732	0.332592	0.177969	0.101448	114	0	0	1	3	0	0	0	44	47	21	23	4	2	0.5	2	44	-21	0.477273	-2	0.095238	757.099	1.780932	755.31805	77.625069	102.43847	97.218269	21.378819	9.047772	22.105711	4.298225	0	53.325649	369.66101	28.171394	35.318058	60.809608	0	0	31.915081	83.637657	208.22612	217.76422	40.695004	0	15.87979	0	34.682064	440
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC#C)nc2)ccc1F)N	BACE_441	1	null	7.886056	419.35721	3.0341	6	2	5	30	0	1	3	111.72	89.168999	94.880699	43.254002	1	1	1	0	1	0	1	1	1	0	1	0	1	0	1	0	1	1	0	0	0	1	1	0	1	0	0	0	0	0	1	2	1	0	5	0	1	2	5	0	2	0	1	0	1	0	1	2	0	0	0	1	2	0	3	0	0	0	0	0	3.0875	1.1866	6	0	11.5989	0	3.3549	0.5309	3.0766	0	-4.1898	0	8.4133	0	4.0282	0	5.2301	10.156	0	0	0	14.5641	13.004	0	52.5065	0	0	0	0	0	3.0875	0.5933	6	0	2.3198	0	3.3549	0.2654	0.6153	0	-2.0949	0	8.4133	0	4.0282	0	5.2301	5.078	0	0	0	14.5641	6.502	0	17.502199	0	0	0	0	0	158	578	187	511	52	20.166935	1.782178	1.958602	0.222679	2,649	6.089655	28.373676	22	3.073767	0.241264	5,392.5298	118.41618	154.54655	70	11,061	22,425	29.706667	11	11,122	45,192	176.60001	127	1,488	168	64.635017	6.493614	4.792624	788	377	12.566667	2.062222	15.655945	8.517336	6.396803	4.360202	2.691611	1.46025	0.521865	0.266167	0.136102	0.071479	0.035888	0.018028	2,140.6667	120.00031	5.04612	216	0.7985	8.5	5.333334	2.875	2.448889	1.1875	0.749388	0.585069	0.394558	0.214375	0.185695	0.265625	0.113475	0.055288	0.052104	0.026389	0.020254	0.018873	0.013152	0.007392	0.008074	0.572553	12,339	69.542366	118.41618	91.698952	19	62	92	0	98	0	28	0	70	0	0	0	0	12	0	0	2,045.0178	2,049.1213	2,042.4983	2,946.0684	3,192.7156	2.017109	2.013466	2.018958	1.442151	1.338787	16	8	1	1.564295	21.940947	14.158834	13.548197	11.070683	8.41647	6.090344	21.940947	14.158834	13.548197	11.070683	8.41647	6.090344	0.731365	0.442464	0.28826	0.181487	0.11222	0.075189	3.947635	265.05069	24.465645	10.177551	7.731903	8.300012	0.594524	0.349256	0.174425	0.101368	89.166664	0	0	0	3	0	0	0	30	32	18	18	3	3	1	1	33	-15	0.6	-1.666667	0.166667	450.99905	14.337763	436.66129	42.190666	20.203602	96.145233	40.074196	12.353073	10.364537	40.736389	14.337763	25.182302	149.41127	19.503931	30.791382	88.92382	0	14.337763	0	36.045715	70.866623	119.48434	52.997803	1.870695	9.75903	7.691464	-1.273525	441
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(O)(C)C)C1	BACE_442	1	null	7.886056	563.62512	1.3008	4	4	11	38	0	5	3	137.83	108.556	137.25259	60.080002	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	3	5	0	0	6	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	2	1	2	0	4	0	0	1	0	0	11.9168	10.0036	0	0	21.9139	2.8584	0	0	9.1499	0	-3.5411	0	9.2044	4.9535	0	0	0	0	0	0	33.467602	17.570101	15.0467	0	68.251503	0	0	0.0502	0	0	3.9723	2.0007	0	0	3.6523	0.7146	0	0	1.525	0	-1.7705	0	9.2044	4.9535	0	0	0	0	0	0	16.733801	17.570101	7.5233	0	17.062901	0	0	0.0502	0	0	198	613.1322	228	477.63635	61	24.561384	1.714286	1.908566	0.201778	5,168	7.351351	34.545589	26	3.23137	0.227267	401,402.97	162.66774	212.28659	87.333336	21,190	38,357.273	46.63158	15	21,190	68,007.094	272	194	2,964	174	83.350746	6.542785	6.010036	1,100	536	14.105263	2.32133	21.594767	12.337481	10.357697	6.766234	4.675807	2.884495	0.568283	0.308437	0.175554	0.09666	0.055009	0.031353	4,411.1665	196.52979	6.309306	216	0.925311	12	5.111111	3.5	2.808889	1.666667	1.202449	0.881944	0.698917	0.50125	0.384144	0.3	0.086629	0.057377	0.049279	0.028249	0.02038	0.015206	0.013978	0.010665	0.008731	0.581763	28,110	89.41391	162.66774	120.60982	23.861111	9	73	11	62	0	94	31	175	0	0	37	0	27	0	0	4,299.834	4,374.0835	4,295.4365	5,848.9097	6,181.6934	1.890706	1.855907	1.892094	1.427992	1.36175	18	9	1	1.578969	28.539022	18.380833	18.674009	13.623326	10.805736	7.990486	28.250347	17.683908	17.885721	12.918208	9.919109	7.243449	0.74343	0.442098	0.303148	0.184546	0.116695	0.078733	4.510464	359.38205	32.77515	13.953197	12.356284	12.034689	0.601065	0.330844	0.161428	0.093315	108.25926	0	0	0	3	0	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	670.85089	1.780932	669.06995	67.120628	92.449539	88.014114	9.751966	61.994183	15.429726	0	0	17.775217	318.31549	54.814129	12.853045	34.672932	54.055416	0	25.739992	63.53616	159.36412	188.55818	33.514153	0.980913	16.376654	0	26.385181	442
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cc(OC)cnc1)c1ccc(OC(F)F)cc1	BACE_443	1	null	7.86	499.46021	4.0932	5	0	6	36	0	1	5	85.330002	98.168999	122.4994	56.904999	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	2	0	0	11	1	0	2	6	0	2	0	1	0	0	0	2	1	1	0	0	0	2	0	4	0	0	0	0	0	3.4751	1.2391	0	0	34.467499	-2.324	0	2.328	9.9313	0	-2.7252	0	9.4133	0	0	0	12.5089	5.7834	2.5589	0	0	0	13.5369	0	65.384102	0	0	0	0	0	3.4751	0.6195	0	0	3.1334	-2.324	0	1.164	1.6552	0	-1.3626	0	9.4133	0	0	0	6.2545	5.7834	2.5589	0	0	0	6.7685	0	16.346001	0	0	0	0	0	200	654	242	592	65	26.235361	1.911504	2.072509	0.195234	3,779	5.998413	32.105	31	2.891258	0.191587	2,412.3838	163.00908	191.56464	82.5	16,309	31,648	40.216049	14	17,009	63,365	209.94444	134	2,734	174	61.683212	6.238299	4.330564	880	408	11.333333	1.666667	19.036976	10.926703	8.359471	6.047469	4.357195	2.746314	0.528805	0.273168	0.139325	0.07375	0.038559	0.019477	2,822.2126	258.27475	3.395952	6,264	0.819503	10	5.111111	3.736111	2.743889	1.750833	1.311066	0.980088	0.591356	0.62064	0.2964	0.25	0.085185	0.057479	0.040351	0.025012	0.021493	0.016612	0.010375	0.012169	0.00741	0.518676	16,458	91.528587	163.00908	110.61093	21.25	47	78	0	152	0	12	0	76	0	0	0	0	52	0	0	2,923.262	2,927.8682	2,918.877	3,867.5022	4,130.6929	1.781927	1.779672	1.783751	1.408226	1.332948	15	8	0.875	1.389346	25.501425	17.214312	16.642908	13.487809	11.645868	8.905362	25.501425	17.214312	16.642908	13.487809	11.645868	8.705378	0.708373	0.430358	0.277382	0.164485	0.103061	0.06401	4.327594	378.9476	27.336079	11.096216	8.90544	8.425752	0.594429	0.343369	0.19386	0.117829	98.166664	0	0	1	4	0	0	0	36	40	27	29	5	3	0.6	1.666667	55	-26	0.75	-1.925926	0.111111	520.17328	0	520.17328	38.916683	71.11351	69.335342	40.074196	64.655746	10.130377	36.036945	0	0	189.91046	9.751966	41.753597	45.743763	36.484203	0	42.899986	41.568829	47.486744	200.68457	44.830635	3.271739	0	-1.273525	6.970751	443
S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1	BACE_445	1	null	7.853872	577.71429	2.344	4	4	11	41	1	3	5	134.64999	95.085999	155.22749	73.804001	1	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	0	1	1	1	1	0	0	0	0	0	1	0	2	6	0	0	12	2	0	1	6	2	0	0	0	1	2	0	0	0	0	1	1	3	1	0	0	0	0	0	1	0	8.4052	14.2137	0	0	45.584999	2.4276	0	1.151	14.0998	4.4675	0	0	0	5.0212	10.8061	0	0	0	0	3.76	17.741899	50.657902	8.0458	0	0	0	0	0	-2.8188	0	4.2026	2.369	0	0	3.7988	1.2138	0	1.151	2.35	2.2338	0	0	0	5.0212	5.403	0	0	0	0	3.76	17.741899	16.886	8.0458	0	0	0	0	0	-2.8188	0	218	531.02368	256	473.76923	69	29.81888	1.929412	2.069464	0.183128	6,056	7.385366	36.51376	30	3.108455	0.208258	3,314.1191	185.16473	232.40205	87.666664	26,215	40,628.848	49.302795	14	27,769	66,421.766	295.41464	203	3,789	241	51.947586	6.677867	5.272616	1,214	559	13.634147	2.099941	23.637423	14.501827	11.13342	8.023846	5.650255	3.834056	0.576522	0.322263	0.17396	0.096673	0.052806	0.029046	5,092.6704	411.77963	5.811933	6,840	0.966789	9.5	4.222222	3.354167	2.842778	1.652778	1.334739	0.633716	0.600151	0.534383	0.361094	0.211111	0.065972	0.048611	0.043072	0.025825	0.021186	0.010389	0.010347	0.008619	0.005732	0.445133	32,191	100.4205	185.16473	132.21455	21.777779	37	133	20	0	0	92	32	0	0	0	0	0	0	0	0	4,895.1367	5,001.6719	4,895.8799	6,314.98	6,554.7188	1.494991	1.465364	1.494767	1.168828	1.124872	17	9	0.888889	1.214498	29.234552	20.611036	19.540956	15.7089	12.882991	10.124654	28.984552	19.757483	18.231789	14.890957	12.079299	9.021806	0.70694	0.439055	0.284872	0.179409	0.112891	0.071038	4.913335	420.21997	32.880268	15.189021	12.428161	12.180953	0.58284	0.336637	0.181204	0.107599	94.638885	0	0	1	3	1	0	0	41	45	25	30	5	0	0	0	60	-30	0.609756	-2.4	0	687.57739	1.780932	685.79645	69.011604	111.24863	123.11122	20.673861	11.951725	9.749552	4.298225	0	0	337.53256	27.87048	17.938335	6.779002	39.249611	0	70.365707	47.941147	147.21646	255.75255	33.920502	0	15.87979	0	24.663788	445
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCc2nc(ncc2C1)N)c1cc(ccc1)C(C)(C)C	BACE_446	1	null	7.853872	538.65179	2.8868	4	4	9	39	0	3	4	117.74	95.168999	147.02769	66.936996	1	1	0	0	1	1	0	1	1	0	1	0	1	1	1	0	0	1	0	0	1	1	0	0	1	0	0	0	0	0	4	5	0	0	8	2	0	1	8	0	2	0	1	1	1	0	0	2	0	0	1	1	0	0	2	0	0	0	0	0	19.2826	13.5522	0	0	29.9473	2.2306	0	1.3066	16.258801	0	3.3973	0	9.3407	5.4996	5.7635	0	0	12.9962	0	0	18.071199	16.547701	0	0	34.922199	0	0	0	0	0	4.8206	2.7104	0	0	3.7434	1.1153	0	1.3066	2.0323	0	1.6986	0	9.3407	5.4996	5.7635	0	0	6.4981	0	0	18.071199	16.547701	0	0	17.4611	0	0	0	0	0	208	533	242	507	64	26.640825	1.8	1.980003	0.193743	4,988	6.731444	34.63464	29	2.871583	0.197396	49,511.992	175.17213	215.47243	85.5	21,006	35,120	43.122944	15	21,548	59,348	255.79488	172	3,268	172	55.674149	5.819617	2.366633	991	470	12.051282	1.593688	22.969555	13.30327	11.659866	7.571323	5.462905	3.492283	0.588963	0.316745	0.188062	0.099623	0.055181	0.031748	4,227.8096	272.14142	5.182334	1,260	0.950234	12.5	5.111111	3.25	2.728889	1.986111	1.239184	1.154514	0.833207	0.5525	0.524334	0.297619	0.082437	0.050781	0.043316	0.030556	0.018223	0.017232	0.012624	0.009208	0.009363	0.561996	23,889	95.434143	175.17213	114.92478	21.75	56	75	0	110	0	5	0	30	0	0	0	0	4	0	0	4,286.1787	4,290.8447	4,284.0591	5,178.9385	5,438.0308	1.709232	1.707538	1.709762	1.428623	1.365326	15	8	0.875	1.479313	28.371668	18.341993	18.394798	13.437441	11.266717	7.921816	28.371668	18.341993	18.394798	13.437441	11.266717	7.921816	0.727479	0.436714	0.29669	0.176808	0.113805	0.072017	4.555854	393.88974	31.810045	13.456761	11.9519	10.975903	0.599166	0.325042	0.169497	0.09921	95.166664	0	0	0	4	0	0	0	39	42	22	24	4	2	0.5	2	46	-22	0.564103	-2	0.090909	690.56573	23.105251	667.46051	70.323097	59.30674	118.5239	32.246216	10.58502	11.360349	4.988153	0	35.550434	347.68185	18.41943	37.570381	54.433968	0	0	56.657166	34.459007	276.48196	118.96958	43.373829	17.34833	8.188327	0	24.663788	446
S(=O)(=O)(CC)c1cc(cc(N(S(=O)(=O)C)c2ccccc2)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F	BACE_447	1	null	7.853872	704.79932	4.5643	4	3	15	48	0	4	4	154.22	134.586	176.673	83.386002	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	0	0	1	0	0	0	1	0	2	4	0	0	17	2	0	1	7	0	1	0	0	1	1	0	0	0	1	0	1	5	0	0	3	0	0	0	2	0	7.1198	8.1378	0	0	55.925499	1.71	0	0.7774	10.5736	0	-3.9203	0	0	4.5721	5.7266	0	0	0	2.6399	0	17.6733	86.426003	0	0	47.719601	0	0	0	-6.372	0	3.5599	2.0345	0	0	3.2897	0.855	0	0.7774	1.5105	0	-3.9203	0	0	4.5721	5.7266	0	0	0	2.6399	0	17.6733	17.2852	0	0	15.9065	0	0	0	-3.186	0	250	735.04736	288	537.53845	77	32.186005	1.783282	1.955296	0.176265	9,132	8.095745	41.239922	32	3.234026	0.193871	1,305,025.8	230.83707	284.24481	105.33334	38,048	67,144.461	62.729168	17	38,975	120,577.66	380.5	262	5,688	274	104.62128	6.824682	5.808332	1,502	719	14.979167	2.149306	26.859209	16.302073	12.749782	8.595874	5.843582	3.382324	0.559567	0.319648	0.172294	0.096583	0.053123	0.028664	8,146.6665	428.98618	6.523358	1,296	0.958945	13.5	6.222222	4.0625	3.053333	2.541667	2.113469	0.9375	0.901235	0.803125	0.512499	0.264706	0.084084	0.05276	0.03865	0.029554	0.024293	0.010653	0.011408	0.010039	0.006487	0.526147	52,390	118.64247	230.83707	159.42325	28.055555	18	109	35	93	0	101	56	261	0	5	93	0	6	0	0	7,207.8721	7,536.7451	7,203.9092	9,595.3379	9,924.2461	1.835967	1.759923	1.836558	1.392615	1.347421	19	10	0.9	1.459493	35.614307	24.295137	24.997665	18.247986	14.244434	9.860203	35.114307	22.579685	22.272795	16.386232	12.771205	8.617921	0.731548	0.442739	0.300984	0.184115	0.116102	0.073033	5.187049	510.95618	41.577507	18.728092	16.588037	16.222237	0.595089	0.329118	0.162941	0.092664	133.69444	0	0	0	4	0	0	0	48	51	24	24	4	4	1	1	44	-20	0.5	-1.666667	0.166667	779.41754	1.780932	777.6366	49.078934	160.51242	136.10863	0	63.474167	10.531306	0	0	0	359.7121	18.41943	17.938335	40.574432	87.850845	-0.87756	94.379974	68.596291	135.5094	253.37804	21.438288	0.230159	15.87979	0	26.100143	447
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C	BACE_449	1	null	7.853872	573.724	0.5077	5	4	8	40	0	3	3	150.03	98.084999	154.5721	67.635002	1	1	0	1	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	0	0	0	0	1	0	4	6	0	2	7	3	0	2	5	0	0	0	0	1	2	0	0	0	1	0	1	4	1	0	0	0	0	0	1	0	16.9161	14.9051	0	8.4537	26.993299	4.5018	0	1.9643	11.2791	0	0	0	0	5.1322	11.2092	0	0	0	2.9328	0	17.741899	67.398499	9.6559	0	0	0	0	0	-2.8557	0	4.229	2.4842	0	4.2269	3.8562	1.5006	0	0.9822	2.2558	0	0	0	0	5.1322	5.6046	0	0	0	2.9328	0	17.741899	16.8496	9.6559	0	0	0	0	0	-2.8557	0	200	519.02368	227	420.76923	63	26.640825	1.784387	1.946476	0.193743	5,712	7.323077	35.825188	23	3.093542	0.21243	77,561.344	175.65475	225.4301	86.666664	23,585	37,053.539	46.099998	13	23,841	58,269	285.60001	202	3,344	216	62.592991	6.365756	5.346955	1,132	548	13.7	2.095	23.89097	14.124035	11.065117	7.206135	4.410317	2.748265	0.597274	0.336287	0.190778	0.104437	0.055129	0.030879	4,540.5659	192.42282	5.566802	516	1.00886	9.5	4.888889	2.5625	2.195555	1.993056	1.302857	0.78125	0.711262	0.501566	0.28028	0.22619	0.084291	0.040675	0.03485	0.02931	0.01835	0.010702	0.012263	0.009464	0.005839	0.466095	30,311	94.363548	175.65475	128.34598	22.777779	39	141	23	0	0	107	32	0	0	0	0	0	0	0	0	4,688.2007	4,799.5581	4,689.0366	6,276.6108	6,543.3677	1.986766	1.946543	1.986406	1.491522	1.427314	17	9	0.888889	1.641465	29.535881	19.845753	19.146666	14.30164	10.20624	7.425283	29.285881	18.951416	17.735983	13.500775	9.784645	7.133762	0.732147	0.451224	0.305793	0.195663	0.122308	0.080155	4.673338	382.87482	34.984154	17.108299	13.784952	14.962983	0.58497	0.324527	0.152801	0.085631	97.638885	0	0	0	2	0	1	0	40	42	24	25	3	2	0.666667	1.5	48	-23	0.6	-1.916667	0.083333	743.10455	1.780932	741.32361	93.035896	94.683228	147.98311	0	10.007607	4.684363	0	0	0	392.71033	28.423664	42.655674	6.779002	33.175568	0	55.228733	48.315823	227.86348	218.50703	33.920502	0	23.571255	0	24.663788	449
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCCC2)N)C)c(F)cc1	BACE_450	1	null	7.853872	376.8125	3.2823	4	1	3	26	0	1	3	89.599998	66.529999	95.251099	43.678001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	1	0	1	1	0	0	0	1	1	0	1	0	0	0	0	1	1	3	0	0	6	0	0	2	5	0	1	0	1	0	1	0	1	1	0	0	0	1	1	0	1	0	0	0	0	1	4.1933	6.9972	0	0	16.639	0	0	1.6688	6.0527	0	0.4174	0	9.1369	0	4.4391	0	6.5173	5.1801	0	0	0	14.7482	7.741	0	17.9263	0	0	0	0	6.8676	4.1933	2.3324	0	0	2.7732	0	0	0.8344	1.2105	0	0.4174	0	9.1369	0	4.4391	0	6.5173	5.1801	0	0	0	14.7482	7.741	0	17.9263	0	0	0	0	6.8676	136	391.60495	158	380.11111	44	18.087494	1.846154	2.005058	0.235131	1,720	5.292308	24.944109	19	2.738149	0.238992	304.77533	97.064934	126.52033	57.833332	7,336	12,582.667	21.538462	9	7,471	21,525.666	132.30769	96	944	104	38.78846	6.473279	2.121105	566	268	10.307693	1.538462	14.129625	8.083529	6.186317	4.179314	2.840434	1.589577	0.543447	0.288697	0.154658	0.083586	0.045086	0.023725	1,369.0476	88.124725	4.296416	252	0.866092	7	3.777778	2.4375	1.658333	0.902778	0.563311	0.444444	0.284951	0.154375	0.151315	0.25	0.094444	0.055398	0.042521	0.026552	0.017603	0.016461	0.012389	0.007017	0.009457	0.522386	6,893	59.019005	97.064934	81.283974	14.666667	35	42	0	23	33	9	0	13	19	0	0	0	0	11	0	1,331.5914	1,344.5074	1,330.6217	1,766.2555	1,879.6176	2.036462	2.022287	2.037524	1.560481	1.47062	13	7	0.857143	1.583761	19.233841	12.659504	12.11315	9.568213	7.692912	5.361485	18.733841	12.37083	11.704901	9.279537	7.526245	5.147409	0.720532	0.441815	0.292623	0.185591	0.119464	0.076827	3.660695	217.31776	21.11425	9.263154	7.065255	7.522483	0.591117	0.337854	0.175574	0.096769	66.527779	0	0	0	2	1	0	0	26	28	19	19	3	3	1	1	35	-16	0.730769	-1.684211	0.157895	415.59796	0	415.59796	45.416073	37.363598	75.941307	20.673861	12.353073	12.281507	4.699446	0	17.775217	189.09387	9.751966	30.791382	43.445107	0	0	26.907076	62.104435	94.954605	89.705673	40.487206	0	9.75903	7.691464	0	450
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C	BACE_451	1	null	7.823909	555.7088	0.824	4	3	9	39	0	3	5	125.86	89.084999	147.5239	67.445999	1	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	1	1	1	1	1	0	0	0	0	0	1	0	2	9	0	0	8	3	0	1	4	2	0	0	0	1	1	0	0	0	1	1	1	3	1	0	0	0	0	0	1	0	8.6356	23.864901	0	0	31.055	5.2392	0	1.2783	9.6413	4.7467	0	0	0	5.4457	6.1619	0	0	0	3.2016	3.8994	18.049999	52.554298	8.922401	0	0	0	0	0	-2.7194	0	4.3178	2.6517	0	0	3.8819	1.7464	0	1.2783	2.4103	2.3733	0	0	0	5.4457	6.1619	0	0	0	3.2016	3.8994	18.049999	17.518101	8.922401	0	0	0	0	0	-2.7194	0	210	493.02368	250	425.92307	69	28.432585	1.925926	2.073091	0.187539	5,014	6.766532	34.742134	30	2.919894	0.199374	3,812.6582	176.55403	215.69051	83.666664	21,823	32,699.924	41.919788	14	23,167	51,774.539	257.1282	179	3,047	197	53.55682	6.731273	5.294482	1,032	474	12.153846	1.798817	22.973906	14.416962	11.410463	8.713751	5.956585	3.965719	0.589074	0.335278	0.18404	0.104985	0.056729	0.029817	4,134.3159	350.6218	5.036688	6,840	1.005835	8.5	4.888889	3.041667	2.936667	1.955	1.234331	0.692744	0.616276	0.490633	0.356604	0.197674	0.078853	0.044082	0.045179	0.030077	0.019286	0.011546	0.010812	0.008043	0.006044	0.445553	24,333	96.936729	176.55403	125.98194	20.777779	37	129	20	0	0	88	31	0	0	0	0	0	0	0	0	4,094.4614	4,195.6172	4,095.0696	5,288.791	5,480.0176	1.562477	1.526683	1.562246	1.217398	1.173477	15	8	0.875	1.274532	27.820339	19.584303	18.73502	15.970209	12.249798	9.711303	27.570339	18.763189	17.38806	14.852505	11.477921	8.677419	0.706932	0.436353	0.280453	0.178946	0.109314	0.067792	4.685537	403.08749	30.941406	13.86	10.618834	10.996099	0.588614	0.347353	0.180792	0.108056	88.638885	0	0	1	3	1	0	0	39	43	25	30	5	0	0	0	60	-30	0.641026	-2.4	0	679.96783	1.780932	678.18689	79.563606	76.928642	123.0796	10.921895	9.30547	4.684363	4.298225	0	0	371.18604	28.122749	17.938335	6.779002	33.175568	0	53.205711	30.781153	229.79512	221.9183	17.478146	0.230159	15.87979	0	24.663788	451
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C	BACE_452	1	null	7.823909	485.6189	0.9828	3	3	8	34	0	3	4	116.63	80.251999	129.0484	60.243	1	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	1	1	1	1	0	0	0	0	0	0	1	0	3	5	0	0	8	2	0	1	4	2	0	0	0	1	1	0	0	0	1	1	1	3	0	0	0	0	0	0	1	0	13.1907	11.6742	0	0	30.285299	2.4992	0	1.1768	9.3466	4.6368	0	0	0	4.7897	5.906	0	0	0	3.1305	3.8377	17.0191	51.3605	0	0	0	0	0	0	-2.7238	0	4.3969	2.3348	0	0	3.7857	1.2496	0	1.1768	2.3366	2.3184	0	0	0	4.7897	5.906	0	0	0	3.1305	3.8377	17.0191	17.120199	0	0	0	0	0	0	-2.7238	0	182	433.02368	218	375.92307	62	23.868237	1.846154	2.017798	0.204687	3,350	5.971479	30.804411	26	2.693814	0.20208	6,025.04	146.88025	179.01826	72.666664	14,282	21,779.076	31.532871	13	14,707	34,024.848	197.05882	138	2,008	142	47.054165	6.446128	5.263004	778	364	10.705882	1.522491	20.15988	12.267132	9.633207	7.214078	4.914683	3.45051	0.592938	0.331544	0.178393	0.098823	0.052846	0.028283	2,713.1492	199.26891	4.487951	1,140	0.994632	8	4.666667	3.104167	2.785556	1.753611	1.233515	0.598994	0.501386	0.493133	0.34028	0.216216	0.08642	0.050067	0.046426	0.030235	0.022428	0.01198	0.01166	0.011468	0.0083	0.4869	14,527	83.311569	146.88025	110.02554	18.277779	37	90	20	0	0	41	17	0	0	0	0	0	0	0	0	2,638.0073	2,723.2024	2,638.3633	3,406.8616	3,504.2749	1.893766	1.837095	1.893512	1.476872	1.433323	13	7	0.857143	1.48923	24.707455	17.066666	16.44231	13.959225	10.730731	8.76216	24.457455	16.24555	15.095348	12.841519	9.958854	7.728276	0.719337	0.439069	0.279543	0.175911	0.107084	0.066054	4.181166	334.30225	27.532534	11.912929	8.5176	9.646855	0.58792	0.351297	0.185343	0.110603	79.805557	0	0	1	2	1	0	0	34	37	19	24	4	-1	-0.25	-4	49	-25	0.558824	-2.631579	-0.052632	593.3584	1.780932	591.57745	68.703056	76.928642	113.07536	10.921895	9.30547	4.684363	4.298225	0	0	305.44138	18.118513	17.938335	6.779002	33.175568	0	53.205711	30.781153	177.06662	198.0416	17.478146	0.230159	15.87979	0	24.663788	452
S(=O)(=O)(N(c1ccccc1)c1nccc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C	BACE_453	1	null	7.823909	613.67041	4.0807	4	3	13	43	0	3	4	124.59	117.502	156.327	74.625	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	1	1	0	1	1	0	0	1	0	0	0	1	0	1	3	0	0	17	2	0	1	6	0	1	0	0	1	1	0	0	1	1	0	1	3	0	0	3	0	0	0	1	0	3.1514	6.7839	0	0	55.453899	1.8577	0	0.8592	9.3285	0	-3.899	0	0	4.5659	5.6447	0	0	6.0389	2.5082	0	17.3249	49.7882	0	0	47.139801	0	0	0	-3.1292	0	3.1514	2.2613	0	0	3.262	0.9288	0	0.8592	1.5547	0	-3.899	0	0	4.5659	5.6447	0	0	6.0389	2.5082	0	17.3249	16.5961	0	0	15.7133	0	0	0	-3.1292	0	222	667.02368	254	540.76923	66	29.701097	1.842857	1.995158	0.183491	7,194	7.966777	38.201931	28	3.258002	0.214871	36,013.418	192.97479	249.13036	95.166664	30,322	54,252.848	55.995674	14	31,378	99,572.461	334.60464	229	4,541	227	79.68766	6.411874	5.699802	1,347	639	14.860465	2.288805	23.575712	14.113175	10.699588	7.048432	4.936033	2.7083	0.548272	0.306808	0.164609	0.090365	0.050368	0.027636	6,408.6665	375.41168	6.756691	1,296	0.920424	10.5	4.888889	3.625	2.484444	1.715278	1.338776	0.539931	0.588309	0.54625	0.384349	0.228261	0.075214	0.054924	0.036536	0.024159	0.020284	0.008709	0.010321	0.008955	0.006101	0.467363	41,244	102.70589	192.97479	137.67123	25.027779	34	88	20	138	0	41	17	165	0	0	48	0	6	0	0	5,827.4316	5,951.082	5,823.9658	7,692.6016	8,077.0288	1.643932	1.61327	1.644502	1.257713	1.198902	19	10	0.9	1.342958	31.286959	21.308191	21.042915	15.080827	12.654099	8.16393	31.036959	20.413853	19.693235	14.345125	11.787972	7.554781	0.72179	0.443779	0.302973	0.183912	0.120285	0.07709	5.027038	427.43076	36.164654	16.937037	15.644572	14.244699	0.587846	0.322866	0.169313	0.094216	117.05556	0	0	0	4	0	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	692.72388	1.780932	690.94293	35.788727	154.14862	122.51713	10.921895	63.474167	4.684363	0	0	7.026261	294.16272	18.41943	17.938335	16.22077	87.850845	-0.87756	94.379974	49.710567	86.959724	249.23097	30.68074	0.230159	15.87979	0	26.100143	453
O=C(C)c1ccccc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N	BACE_454	1	null	7.823909	431.56979	5.0181	3	2	8	32	0	1	3	85.080002	71.585999	130.6311	58.620998	1	1	0	0	1	1	0	1	1	1	1	0	1	0	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	5	3	0	0	8	1	0	2	5	2	1	0	1	0	1	0	0	1	0	0	0	2	0	0	0	0	0	0	0	0	23.795401	8.6324	0	0	28.830799	1.5784	0	3.0466	10.7294	4.24	2.1279	0	10.0366	0	6.109	0	0	6.5925	0	0	0	32.991199	0	0	0	0	0	0	0	0	4.7591	2.8775	0	0	3.6039	1.5784	0	1.5233	2.1459	2.12	2.1279	0	10.0366	0	6.109	0	0	6.5925	0	0	0	16.4956	0	0	0	0	0	0	0	0	166	380	191	393	50	21.383331	1.769585	1.95078	0.216253	3,276	6.604839	30.113068	22	3.069549	0.244243	18,771.1	126.93314	169.59273	67.5	13,571	20,537	36.765625	12	13,590	30,494	204.75	148	1,816	146	30.832123	5.544295	1.640849	838	404	12.625	2.1875	19.658533	11.121805	9.748844	5.692447	3.765541	2.221277	0.614329	0.327112	0.198956	0.096482	0.050886	0.027423	2,705.8096	142.48219	5.514557	210	0.981336	8.5	4.222222	2.3125	2.08	1.326389	0.932245	0.541667	0.452003	0.41375	0.247934	0.25	0.086168	0.04625	0.044255	0.028835	0.02168	0.013889	0.013294	0.012538	0.007998	0.516909	16,314	73.156761	126.93314	92.590942	16.75	14	44	0	0	0	12	0	0	0	0	0	0	0	0	0	2,683.8215	2,684.9714	2,684.0081	2,968.6565	3,044.5632	1.88232	1.881563	1.882199	1.716095	1.676922	16	8	1	1.524556	23.465891	15.047532	14.801401	10.834028	8.520546	6.047301	23.465891	15.047532	14.801401	10.834028	8.520546	6.047301	0.733309	0.442574	0.302069	0.183628	0.115143	0.074658	4.157911	282.3515	26.602076	11.620158	10.44	9.66001	0.595387	0.321794	0.16015	0.090414	71.583336	0	0	0	3	0	0	0	32	34	16	17	3	2	0.666667	1.5	32	-15	0.5	-1.875	0.125	584.05304	0	584.05304	71.405602	74.22966	89.059555	0	10.872785	0	4.298225	0	7.026261	327.16098	0	55.50872	9.441768	0	0	84.122887	43.66991	250.14693	90.395477	37.133846	5.653355	7.98017	0	0	454
s1cc(cc1C(=O)CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1	BACE_455	1	null	7.823909	405.4729	2.238	5	0	5	29	0	1	4	129.78	68.918999	110.5126	51.353001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	1	1	1	0	0	1	0	0	0	0	1	0	0	0	2	1	0	0	9	0	0	3	5	0	1	0	1	0	0	0	1	2	1	0	0	2	0	0	0	0	1	0	0	0	7.6614	1.918	0	0	28.055401	0	0	3.0434	8.8508	0	-0.5032	0	9.237701	0	0	0	6.2787	10.784	2.7305	0	0	31.379101	0	0	0	0	2.2523	0	0	0	3.8307	1.918	0	0	3.1173	0	0	1.0145	1.7702	0	-0.5032	0	9.237701	0	0	0	6.2787	5.392	2.7305	0	0	15.6895	0	0	0	0	2.2523	0	0	0	158	412.44446	194	425.66666	52	20.977865	1.901639	2.061378	0.218333	2,075	5.110838	26.739752	24	2.667437	0.202488	720.10553	119.14503	143.2854	62.5	8,958	14,914	25.438763	11	9,214	25,175.334	143.10345	93	1,453	116	34.575214	6.361391	2.576139	609	284	9.793103	1.386445	15.994208	9.086589	6.728902	5.027471	3.166407	2.064168	0.551524	0.283956	0.143168	0.073933	0.038149	0.019291	1,633.3334	139.65646	3.26805	900	0.851868	6.5	4.888889	2.951389	1.826111	1.389722	1.04517	0.659793	0.350002	0.210949	0.094888	0.203125	0.104019	0.056757	0.035118	0.027249	0.022721	0.015344	0.009722	0.009172	0.007907	0.483227	7,796	70.557152	119.14503	91.79792	15.194445	56	68	33	0	0	7	8	0	0	0	0	0	0	0	0	1,629.5476	1,644.3469	1,629.6666	1,841.1353	1,885.3544	1.977552	1.959309	1.97742	1.770288	1.735091	13	7	0.857143	1.559902	20.949202	14.422523	13.169724	12.410307	9.232889	7.485787	20.595648	13.968399	12.618859	11.68283	8.682561	6.106318	0.710195	0.436512	0.268486	0.171806	0.104609	0.062952	3.807041	275.29541	22.685326	9.552631	7.261361	7.472571	0.590047	0.372141	0.199355	0.112398	68.916664	0	0	2	2	0	0	0	29	32	22	22	4	4	1	1	40	-18	0.758621	-1.636364	0.181818	437.73376	0	437.73376	40.088085	36.793522	131.51408	29.222477	18.911983	13.263793	1.156237	0	0	166.78358	0	48.729717	28.590353	0.447259	15.935058	36.045715	29.141264	130.58797	87.253487	44.097675	8.925095	7.98017	0	0	455
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)C#CC)CC12CCC2)CC(C)(C)C	BACE_456	1	null	7.823909	534.70947	3.5084	5	3	11	39	0	3	4	97.290001	83.000999	144.9621	66.115997	1	1	0	0	1	1	1	1	1	0	1	0	0	1	1	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	5	8	0	0	6	3	2	1	5	0	2	0	0	1	1	0	0	1	0	0	1	1	2	0	0	0	0	0	0	0	23.584	23.2092	0	0	24.514299	5.1023	9.5088	1.4536	13.9113	0	3.6276	0	0	5.5797	6.1227	0	0	7.4297	0	0	18.3827	17.3589	18.094601	0	0	0	0	0	0	0	4.7168	2.9011	0	0	4.0857	1.7008	4.7544	1.4536	2.7823	0	1.8138	0	0	5.5797	6.1227	0	0	7.4297	0	0	18.3827	17.3589	9.0473	0	0	0	0	0	0	0	204	461	235	452	58	27.21619	1.857143	2.00943	0.191684	5,298	7.149797	35.004238	27	3.011786	0.21082	9,511.6152	169.64215	217.80713	83.5	22,275	33,064	45.069035	13	22,838	49,870	271.69232	190	3,186	205	39.452641	5.465673	2.096228	1,103	522	13.384615	1.759369	24.049528	14.088577	12.349902	7.109263	5.814396	3.76489	0.616655	0.335442	0.205832	0.101561	0.059942	0.034226	4,597.8716	295.96207	5.719551	840	1.006327	11	3.555556	3.25	2.493333	1.326389	1.297959	0.828125	0.665155	0.555625	0.39649	0.261905	0.061303	0.056034	0.040874	0.021393	0.021633	0.013357	0.011274	0.009417	0.00672	0.49719	27,053	92.282211	169.64215	116.0005	20.75	16	66	0	0	0	42	0	0	0	0	0	0	0	0	0	4,639.1069	4,642.4658	4,639.7227	5,592.5186	5,834.9995	1.582438	1.581249	1.582226	1.315707	1.261765	17	9	0.888889	1.391524	28.045395	18.593399	17.756975	12.446084	11.142079	7.975042	28.045395	18.593399	17.756975	12.446084	10.678692	7.975042	0.719113	0.4427	0.29595	0.177801	0.114825	0.0725	4.729766	380.4877	31.925171	15.464328	14.639714	12.659008	0.580311	0.312303	0.172955	0.097569	83	0	1	0	3	0	0	0	39	42	19	21	4	2	0.5	2	40	-19	0.487179	-2	0.105263	740.99908	30.15671	710.84235	102.35811	47.399673	99.014641	20.673861	9.406118	0	0	28.375778	7.407086	426.3638	38.175629	24.717337	9.441768	0	14.038015	48.077168	54.587643	304.0733	164.34105	35.307796	7.407086	16.168497	0	24.663788	456
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)(C)C)C	BACE_457	1	null	7.823909	587.75061	0.7139	5	4	8	41	0	3	3	150.03	100.002	159.0472	69.470001	1	1	0	1	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	1	0	0	0	0	0	1	0	5	6	0	2	7	2	0	2	5	0	1	0	0	1	2	0	0	0	1	0	1	4	1	0	0	0	0	0	1	0	22.373199	15.0134	0	8.485601	27.451099	2.2907	0	1.9906	11.4906	0	1.8454	0	0	5.1874	11.2621	0	0	0	2.9461	0	17.871599	67.657204	9.7048	0	0	0	0	0	-2.8538	0	4.4746	2.5022	0	4.2428	3.9216	1.1454	0	0.9953	2.2981	0	1.8454	0	0	5.1874	5.6311	0	0	0	2.9461	0	17.871599	16.914301	9.7048	0	0	0	0	0	-2.8538	0	208	527.02368	236	430.76923	65	26.928509	1.757143	1.928597	0.192705	6,132	7.478049	36.545753	25	3.088392	0.211841	213,320.7	182.21068	232.99368	88.666664	25,264	39,305	47.637119	14	25,496	61,019.77	299.12195	211	3,613	209	63.337322	6.395921	5.351916	1,165	565	13.780488	2.110648	24.81362	14.430659	12.115758	7.381437	4.495924	2.833508	0.60521	0.335597	0.198619	0.103964	0.054828	0.030799	4,899.0698	202.67059	5.842401	516	1.00679	11	5.333334	2.8125	2.333333	2.111111	1.343674	0.8125	0.760645	0.541566	0.313337	0.255814	0.087432	0.043269	0.035897	0.030159	0.018662	0.01098	0.012892	0.009847	0.006267	0.504952	33,241	97.442146	182.21068	130.14983	23.277779	39	141	23	0	0	107	32	0	0	0	0	0	0	0	0	5,050.1548	5,164.6743	5,051.0381	6,719.6294	7,003.7524	1.980188	1.942004	1.979835	1.494501	1.430314	17	9	0.888889	1.641089	30.458532	20.146395	20.205519	14.543015	10.345735	7.583519	30.208532	19.252058	18.794834	13.74215	9.92414	7.291998	0.736793	0.447722	0.308112	0.193551	0.121026	0.079261	4.706664	397.55539	35.973248	16.70702	13.992454	14.658676	0.592741	0.322273	0.149021	0.0843	99.555557	0	0	0	2	0	1	0	41	43	24	25	3	2	0.666667	1.5	48	-23	0.585366	-1.916667	0.083333	769.46875	1.780932	767.68787	105.03365	87.134827	147.98311	0	10.007607	4.684363	0	0	0	414.62521	28.423664	42.655674	6.779002	33.175568	0	65.534454	42.459461	249.77837	218.50703	33.920502	0	23.571255	0	24.663788	457
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C	BACE_458	1	null	7.823909	371.8208	1.8927	4	1	3	26	0	1	3	100.68	65.029999	97.150497	44.569	1	1	0	0	1	0	0	1	1	0	1	0	1	0	1	0	1	1	1	0	0	1	0	0	0	0	0	0	0	1	2	1	0	0	7	0	0	3	4	0	1	0	1	0	1	0	1	1	1	0	0	2	0	0	0	0	0	0	0	1	7.869	1.7519	0	0	21.4855	0	0	3.0113	6.139	0	0.4298	0	9.29	0	4.5234	0	6.6615	5.2079	2.8659	0	0	30.287201	0	0	0	0	0	0	0	6.8781	3.9345	1.7519	0	0	3.0694	0	0	1.0038	1.5347	0	0.4298	0	9.29	0	4.5234	0	6.6615	5.2079	2.8659	0	0	15.1436	0	0	0	0	0	0	0	6.8781	138	369.60495	162	378.11111	43	17.799812	1.803468	1.982995	0.237024	1,757	5.406154	25.029171	20	2.888155	0.245432	976.64935	96.593079	127.07724	56.833332	7,474	12,553	21.869822	10	7,586	21,011.889	135.15384	99	940	104	33.46809	5.314861	2.034785	592	281	10.807693	1.606509	14.362011	7.937185	6.269975	4.276875	2.712	1.521047	0.552385	0.283471	0.152926	0.082248	0.042375	0.023401	1,394.1666	89.741623	4.487582	216	0.850413	7.5	4.222222	2.3125	1.897778	0.916667	0.550204	0.475694	0.282943	0.195625	0.189777	0.267857	0.102981	0.053779	0.051291	0.027778	0.01834	0.017618	0.012302	0.009315	0.011163	0.561262	7,241	58.881031	96.593079	80.173157	14.166667	56	57	0	0	46	9	0	0	19	0	0	0	0	0	0	1,376.9545	1,389.4847	1,376.8511	1,772.5328	1,871.3796	1.968909	1.956084	1.968911	1.547394	1.467273	14	7	1	1.551518	19.396976	12.570188	12.246704	9.999166	7.698221	4.996029	18.896976	12.281513	11.838456	9.710491	7.531555	4.781953	0.726807	0.438625	0.288743	0.18674	0.117681	0.073569	3.658073	217.09183	21.171637	8.858955	7.428845	7.213792	0.600504	0.349945	0.171729	0.094553	65.027779	0	0	0	3	0	0	0	26	28	18	18	3	3	1	1	33	-15	0.692308	-1.666667	0.166667	417.50632	0	417.50632	46.60939	45.943596	101.85982	10.921895	12.353073	6.601333	4.699446	0	0	188.51776	0	58.436535	15.963071	0.447259	0	44.06707	47.271969	115.58353	75.879997	34.807034	9.378205	7.98017	7.691464	0	458
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cncnc1	BACE_459	1	null	7.809668	439.48419	3.6873	4	0	4	33	0	1	5	86.160004	77.419998	125.6183	59.875	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	1	1	0	1	0	1	0	0	1	0	0	0	0	0	2	1	0	0	12	0	0	2	8	0	1	0	1	0	0	0	1	2	0	1	0	1	0	0	1	0	0	0	0	0	8.2897	2.2185	0	0	39.0168	0	0	2.264	13.589	0	-0.1323	0	9.5234	0	0	0	6.7345	11.0499	0	3.3553	0	15.9705	0	0	17.859699	0	0	0	0	0	4.1449	2.2185	0	0	3.2514	0	0	1.132	1.6986	0	-0.1323	0	9.5234	0	0	0	6.7345	5.525	0	3.3553	0	15.9705	0	0	17.859699	0	0	0	0	0	184	484	228	511	64	24.561384	1.950739	2.104935	0.201778	2,764	5.234849	29.429701	29	2.617913	0.179805	830.46613	148.09081	168.29417	71	12,123	20,551	28.71258	13	12,752	36,215	167.51515	106	2,030	141	37.965248	6.91652	2.358587	682	313	9.484848	1.318641	18.287727	10.675691	8.080768	6.145546	4.467756	2.826805	0.554174	0.288532	0.146923	0.075871	0.04025	0.020785	2,073.908	206.09579	2.910467	6,264	0.865597	7	5.111111	3.888889	2.331667	1.750556	1.360952	0.894168	0.547257	0.295316	0.127946	0.189189	0.092929	0.060764	0.035328	0.026524	0.020313	0.014658	0.011169	0.008949	0.006734	0.459823	10,395	84.970955	148.09081	99.39724	17	64	38	0	35	0	0	0	9	0	0	0	0	0	0	0	2,118.762	2,120.4722	2,117.8276	2,430.6353	2,522.7585	1.914445	1.91312	1.915036	1.698895	1.646397	12	6	1	1.478818	23.164562	15.951563	14.580567	13.279721	11.401918	8.221844	23.164562	15.951563	14.580567	13.279721	11.401918	8.021859	0.701956	0.431123	0.265101	0.163947	0.10272	0.061236	4.039501	346.7991	24.627451	10.130447	7.003697	7.560216	0.590496	0.372526	0.213576	0.122631	77.416664	0	0	1	4	0	0	0	33	37	27	29	5	3	0.6	1.666667	55	-26	0.818182	-1.925926	0.111111	485.57483	0	485.57483	39.640827	69.437614	106.99361	32.765686	26.261126	18.943968	0	0	17.775217	173.75679	-0.300915	40.498199	36.658752	0	0	42.899986	50.668983	136.78168	120.74127	50.722771	0	0	6.904104	0	459
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CC(O)C)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_460	1	null	7.79588	626.7536	4.0642	5	4	17	45	0	3	3	115.71	112.669	169.9753	77.082001	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	4	8	0	0	10	3	0	2	8	0	0	0	0	1	1	0	0	0	1	0	2	2	1	0	2	0	0	0	0	0	17.856899	21.1231	0	0	34.848301	2.9664	0	2.6921	14.2421	0	0	0	0	4.9507	5.9652	0	0	0	4.3296	0	33.923	37.567101	8.0835	0	35.727901	0	0	0	0	0	4.4642	2.6404	0	0	3.4848	0.9888	0	1.346	1.7803	0	0	0	0	4.9507	5.9652	0	0	0	4.3296	0	16.9615	18.7836	8.0835	0	17.863899	0	0	0	0	0	220	619	249	552	67	29.936663	1.78808	1.944995	0.182767	7,894	7.973737	39.371361	23	3.244973	0.202739	473,863.88	204.23442	262.7504	99.5	32,194	53,503	61.93679	14	32,249	88,110	350.84445	236	5,168	277	73.330841	6.701679	2.424218	1,358	664	14.755555	2.093827	26.562073	15.521988	11.473111	7.388571	5.345011	3.112608	0.590268	0.330255	0.182113	0.097218	0.055677	0.03144	7,146.3335	269.92194	5.905601	216	0.990765	11	4	3.625	2.488889	1.722222	1.425306	0.868056	0.896447	0.545	0.479645	0.234043	0.063492	0.054104	0.035556	0.02392	0.019004	0.011273	0.011953	0.007267	0.00657	0.460611	44,232	105.73189	204.23442	135.75282	26.25	20	101	0	52	0	94	0	106	0	0	0	0	4	0	0	6,713.9287	6,721.7808	6,711.937	8,466.6729	8,947.5566	1.98577	1.983568	1.986144	1.591625	1.509914	19	10	0.9	1.692164	32.932148	21.51881	19.126724	14.42531	12.048043	7.985501	32.932148	21.51881	19.126724	14.42531	12.048043	7.985501	0.731825	0.457847	0.303599	0.189807	0.1255	0.080662	5.082334	444.25311	39.322094	20.407488	17.207943	17.83256	0.566825	0.318088	0.174799	0.095704	112.66666	0	0	0	3	0	0	0	45	47	18	18	3	3	1	1	33	-15	0.4	-1.666667	0.166667	841.32727	1.780932	839.54633	98.230354	119.07697	102.3359	9.751966	12.653861	16.425537	0	0	35.550434	447.30228	44.809891	35.876671	43.034393	0	0	37.771442	92.88559	283.22647	212.28464	35.014828	0	31.759581	0	24.663788	460
O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CC	BACE_461	1	null	7.79588	429.59698	6.6227	2	2	7	32	0	1	4	68.010002	64.501999	132.7184	59.596001	1	1	0	0	1	1	0	1	1	1	0	0	1	0	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	2	8	0	0	8	2	0	1	5	2	0	0	1	0	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	9.3505	26.299299	0	0	30.878	4.5145	0	2.0405	12.6563	4.5855	0	0	10.2522	0	6.4079	0	0	6.7847	0	0	0	18.2822	0	0	0	0	0	0	0	0	4.6752	3.2874	0	0	3.8597	2.2572	0	2.0405	2.5313	2.2927	0	0	10.2522	0	6.4079	0	0	6.7847	0	0	0	18.2822	0	0	0	0	0	0	0	0	166	338	194	368	51	23.462772	1.959184	2.081756	0.206448	3,248	6.548387	30.178936	22	3.090826	0.24138	253.75775	127.60752	169.35399	66.5	14,096	19,564	35.8125	10	14,849	28,070	203	144	1,888	154	23.22455	5.900449	1.522008	904	418	13.0625	2.070313	19.363169	12.076878	9.31362	7.002857	4.93141	2.669586	0.605099	0.345054	0.194034	0.111156	0.062423	0.032556	2,614.1096	203.47217	5.439983	1,260	1.035161	6	3.777778	1.875	1.831111	1.180556	0.749388	0.513889	0.4064	0.288125	0.202326	0.171429	0.078704	0.036765	0.040691	0.026235	0.017032	0.012847	0.010984	0.008474	0.006744	0.40316	15,958	73.881599	127.60752	95.004669	15.75	14	14	0	0	0	0	0	0	0	0	0	0	0	0	0	2,697.6726	2,698.948	2,697.8701	2,997.2268	3,078.615	1.55918	1.558456	1.559068	1.408484	1.372857	17	9	0.888889	1.284441	22.501425	15.546045	13.690355	11.738125	9.416159	6.241758	22.501425	15.546045	13.690355	11.738125	9.416159	6.241758	0.70317	0.444173	0.285216	0.186319	0.119192	0.076119	4.33612	287.51682	25.103674	12.109375	10.034602	9.499682	0.576525	0.342535	0.179497	0.098307	64.5	0	0	0	4	0	0	0	32	35	22	23	4	3	0.75	1.333333	43	-20	0.6875	-1.818182	0.136364	579.85095	0	579.85095	61.328239	81.493027	65.467857	0	11.161491	0	4.298225	0	7.026261	349.07587	0	37.570381	9.441768	0	0	66.553795	61.071251	269.70425	90.395477	37.133846	0	7.98017	0	0	461
O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C)C	BACE_462	1	null	7.79588	404.54779	5.0423	3	2	7	30	0	1	3	80.900002	63.918999	122.7406	55.446999	1	1	0	0	1	1	0	1	1	1	1	0	1	0	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	5	3	0	0	7	1	0	1	5	2	1	0	1	0	1	0	0	2	0	0	0	1	0	0	0	0	0	0	0	0	24.410601	8.6915	0	0	25.3265	1.607	0	1.838	11.4046	4.3203	2.1428	0	10.005	0	6.1109	0	0	12.9088	0	0	0	17.531	0	0	0	0	0	0	0	0	4.8821	2.8972	0	0	3.6181	1.607	0	1.838	2.2809	2.1602	2.1428	0	10.005	0	6.1109	0	0	6.4544	0	0	0	17.531	0	0	0	0	0	0	0	0	156	344	179	367	46	20.284718	1.791045	1.966307	0.222032	2,770	6.367816	28.61606	21	3.098069	0.251617	7,795.2988	115.31527	155.89389	63	11,579	16,995	33.422222	11	11,664	24,549	184.66667	132	1,580	130	24.262045	5.50413	1.614252	776	372	12.4	2.093333	18.620148	10.527478	9.315981	5.357968	3.491354	2.008287	0.620672	0.328984	0.202521	0.097418	0.051343	0.027511	2,277.9238	127.6946	5.394335	210	0.986951	8	4	2.0625	1.84	1.145833	0.850612	0.454861	0.40262	0.3425	0.214876	0.25	0.086957	0.044837	0.044878	0.028646	0.021811	0.012996	0.013421	0.01181	0.007958	0.515355	13,365	67.670334	115.31527	87.003616	15.5	38	24	0	0	0	0	0	0	0	0	0	0	0	0	0	2,269.0178	2,270.1931	2,269.2	2,545.2534	2,620.2871	1.842671	1.841765	1.842532	1.654585	1.610361	16	8	1	1.493177	21.88854	14.136848	13.870813	10.28069	7.96457	5.489569	21.88854	14.136848	13.870813	10.28069	7.96457	5.489569	0.729618	0.441777	0.301539	0.186922	0.117126	0.0752	4.047958	256.71964	24.638672	10.744802	10.00378	8.824588	0.595357	0.320549	0.155992	0.086827	63.916668	0	0	0	3	0	0	0	30	32	16	17	3	2	0.666667	1.5	32	-15	0.533333	-1.875	0.125	555.53351	0	555.53351	71.405602	57.069668	85.671783	10.921895	9.205164	0	8.59645	0	7.026261	305.63666	0	47.01215	9.441768	0	0	58.382889	50.983509	260.6676	83.931549	37.133846	0	7.98017	0	0	462
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1	BACE_463	1	null	7.79588	574.67908	1.7252	5	5	13	41	0	7	4	126.71	105.333	148.55	66.279999	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	0	0	1	0	0	0	0	0	1	9	0	0	8	7	0	2	4	0	0	0	0	1	1	0	0	0	1	0	3	2	0	0	2	0	0	0	0	0	4.7951	23.506901	0	0	27.635599	8.4312	0	3.2155	5.6398	0	0	0	0	4.8271	6.3221	0	0	0	4.1306	0	51.292	38.938301	0	0	35.798599	0	0	0	0	0	4.7951	2.6119	0	0	3.4545	1.2045	0	1.6077	1.4099	0	0	0	0	4.8271	6.3221	0	0	0	4.1306	0	17.0973	19.4692	0	0	17.8993	0	0	0	0	0	210	563	244	492	62	28.550369	1.849624	2.006417	0.187152	5,697	6.947561	36.083366	26	2.915138	0.19176	29,256.781	185.40152	229.87335	91.5	23,956	39,672	46.973228	14	24,626	66,862	277.90244	185	3,809	212	79.305466	6.931112	2.453142	1,037	493	12.02439	1.684712	23.462845	14.631136	11.435174	8.370016	5.556152	3.885841	0.572264	0.332526	0.187462	0.107308	0.060393	0.036659	5,102.6665	312.98553	4.713903	900	0.997577	9	4.666667	3.694444	2.144445	1.743889	1.178821	1.036565	0.774534	0.687531	0.437304	0.204545	0.076503	0.059588	0.033507	0.026829	0.016148	0.012797	0.009562	0.009046	0.006431	0.448526	27,574	98.82785	185.40152	123.94927	23.75	14	79	0	46	0	76	0	98	0	0	0	0	4	0	0	5,090.8096	5,096.7563	5,088.7827	6,349.3149	6,701.0381	1.665333	1.663439	1.665748	1.339537	1.271246	15	8	0.875	1.494745	29.517933	19.655106	17.80504	14.382057	11.29823	7.809272	29.517933	19.655106	17.80504	14.382057	11.29823	7.12044	0.71995	0.446707	0.291886	0.184385	0.122807	0.074171	4.788544	413.12503	33.768955	16.266832	14.945864	13.397901	0.57953	0.335825	0.182113	0.095881	105.33334	0	0	2	2	0	0	0	41	44	22	22	4	4	1	1	40	-18	0.536585	-1.636364	0.181818	740.61554	1.780932	738.83459	65.849503	118.55547	111.10165	0	5.29251	11.360349	0	0	35.550434	392.90561	51.696423	42.655674	36.25539	0	0	57.655075	44.129238	250.20201	162.40819	30.424416	0	40.525322	0	24.663788	463
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)C	BACE_464	1	null	7.79588	420.4826	3.0827	4	0	6	31	0	1	4	89.400002	73.251999	118.6274	53.263	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	3	2	0	0	9	1	0	2	5	0	1	0	1	0	0	0	1	2	1	1	0	1	0	0	1	0	0	0	0	0	13.4782	5.6716	0	0	28.874599	2.3991	0	2.1133	6.9469	0	-0.4315	0	9.4529	0	0	0	6.5029	11.5555	2.8391	3.6177	0	16.7183	0	0	16.854799	0	0	0	0	0	4.4927	2.8358	0	0	3.2083	2.3991	0	1.0566	1.3894	0	-0.4315	0	9.4529	0	0	0	6.5029	5.7777	2.8391	3.6177	0	16.7183	0	0	16.854799	0	0	0	0	0	168	448	204	465	54	22.076477	1.869347	2.038358	0.212831	2,565	5.516129	28.460096	25	2.843683	0.205683	1,511.5886	129.6805	157.61949	67.5	10,956	18,083	30.819979	12	11,216	29,807	165.48387	108	1,782	141	37.750221	6.436564	2.621419	692	325	10.483871	1.723205	17.787348	10.204862	8.141765	5.577056	3.527085	2.381028	0.573785	0.300143	0.162835	0.079672	0.040541	0.021259	2,059.0667	165.20807	3.690204	900	0.900429	7.5	4.888889	3.361111	2.052222	1.393056	1.114649	0.650227	0.52662	0.349398	0.103255	0.220588	0.097778	0.062243	0.037313	0.024876	0.022748	0.015122	0.012247	0.009983	0.005434	0.502897	10,430	75.436775	129.6805	93.201027	16.75	79	27	0	44	0	0	0	8	0	0	0	0	0	0	0	2,045.7125	2,047.735	2,044.899	2,435.0344	2,549.2312	1.915045	1.91337	1.915564	1.63529	1.569973	14	7	1	1.527587	22.172998	14.824242	13.837976	11.921275	9.12258	7.244562	22.172998	14.824242	13.837976	11.921275	9.12258	6.658495	0.715258	0.436007	0.27676	0.170304	0.104857	0.065279	3.969974	298.22842	24.07802	10.055037	8.033733	7.809851	0.592801	0.355288	0.193212	0.112041	73.25	0	0	2	2	0	0	0	31	34	22	22	4	4	1	1	40	-18	0.709677	-1.636364	0.181818	506.97287	0	506.97287	55.733219	45.37352	101.03584	32.765686	18.911983	17.775217	0	0	8.022072	227.35533	0	32.578724	19.148586	29.752501	0	46.35144	33.384937	176.71478	129.69618	20.071724	3.271739	16.002243	0	0	464
s1ccnc1-c1cc(ccc1)CC(NC(=O)C(OCC)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_465	1	null	7.79588	607.82642	3.4631	6	3	13	43	0	4	5	138.42	89.834	168.6799	75.711998	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	5	8	0	0	8	4	0	1	6	0	2	0	0	1	1	0	0	2	0	0	1	1	2	0	0	0	1	0	0	0	24.996201	24.111	0	0	31.3918	6.3672	0	1.6636	16.189699	0	3.6474	0	0	5.6547	6.4345	0	0	13.6732	0	0	18.8396	18.535101	19.23	0	0	0	2.6438	0	0	0	4.9992	3.0139	0	0	3.924	1.5918	0	1.6636	2.6983	0	1.8237	0	0	5.6547	6.4345	0	0	6.8366	0	0	18.8396	18.535101	9.615	0	0	0	2.6438	0	0	0	230	497.44446	268	501.66666	65	30.799709	1.897059	2.046789	0.180188	6,827	7.560354	37.827881	32	3.035335	0.201333	17,598.922	196.55374	246.88148	92	29,320	41,806.668	51.316387	15	30,830	62,174.668	317.53488	218	4,280	207	43.797771	6.053858	2.115141	1,259	585	13.604651	1.790157	26.137041	15.640575	13.417791	8.010928	6.215852	4.124098	0.607838	0.332778	0.19732	0.097694	0.058092	0.03197	5,922.0239	457.52847	5.847345	4,200	0.998335	11.5	4.666667	3.277778	2.703333	1.416667	1.419592	0.912309	0.760141	0.655941	0.52403	0.244681	0.070707	0.050427	0.039755	0.020238	0.021188	0.013033	0.010859	0.00911	0.007278	0.479999	36,466	104.64255	196.55374	132.36795	22.444445	45	106	31	0	0	42	40	0	0	0	0	0	0	0	0	5,919.0596	5,967.8838	5,919.8677	7,265.9888	7,571.1357	1.416246	1.405996	1.416053	1.160697	1.114875	17	9	0.888889	1.233652	30.967863	20.992682	20.33959	15.332165	12.359717	10.022711	30.614309	20.538557	19.756287	14.650979	11.540346	8.898397	0.711961	0.436991	0.290534	0.17867	0.112042	0.071761	5.054096	445.08145	34.8241	16.55167	16.248615	13.404582	0.588566	0.325292	0.173629	0.098359	89.833336	0	1	1	3	0	0	0	43	47	24	26	5	3	0.6	1.666667	49	-23	0.55814	-1.916667	0.125	792.12531	1.780932	790.34436	102.11506	47.399673	133.07764	38.974442	9.895092	0	0	0	7.407086	453.25632	38.175629	17.938335	25.662537	0	15.935058	56.657166	57.477325	349.87881	149.61272	32.548347	7.407086	16.168497	0	24.663788	465
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(cc1)CCC)-c1cncnc1	BACE_467	1	null	7.79588	372.4198	3.8106	5	0	3	28	0	1	5	82.620003	59.085999	106.1178	50.061001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	3	0	0	9	0	0	1	7	0	1	0	1	0	0	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	4.6824	7.481	0	0	30.171301	0	0	1.1925	14.5919	0	0.2427	0	9.06	0	0	0	6.4891	10.9289	0	0	0	0	15.7845	0	0	0	0	0	0	0	4.6824	2.4937	0	0	3.3524	0	0	1.1925	2.0846	0	0.2427	0	9.06	0	0	0	6.4891	5.4644	0	0	0	0	7.8923	0	0	0	0	0	0	0	158	394	194	436	51	21.958694	2.086957	2.190739	0.213401	1,863	4.928571	25.915253	26	2.686495	0.203334	34.394768	115.14301	136.28618	60	8,376	13,421	24.234694	10	8,947	22,425	133.07143	90	1,206	112	22.838438	2.726524	1.955954	605	272	9.714286	1.428572	15.55296	9.387363	7.119656	5.297172	3.844881	2.486266	0.555463	0.293355	0.151482	0.0779	0.040472	0.020548	1,255.1108	145.57263	2.504388	6,120	0.880065	6	3.777778	2.034722	2.01	1.278056	0.822903	0.467935	0.294556	0.1225	0.057647	0.1875	0.080378	0.039897	0.039412	0.025561	0.019137	0.012998	0.01052	0.006447	0.005241	0.42185	6,839	69.473694	115.14301	85.550148	14	36	44	0	0	0	5	0	0	0	0	0	0	0	0	0	1,447.8572	1,448.5819	1,448.0392	1,738.5315	1,805.3881	1.794466	1.79358	1.794228	1.490354	1.437104	13	7	0.857143	1.391751	19.139618	13.692638	12.488957	11.062892	9.559983	7.518199	19.139618	13.692638	12.488957	11.062892	9.559983	7.191737	0.683558	0.427895	0.265722	0.16269	0.100631	0.061998	3.844386	272.85272	19.933594	8.262562	6.497501	5.882234	0.582143	0.351432	0.208551	0.127691	59.083332	0	0	1	4	0	0	0	28	32	24	28	5	1	0.2	5	55	-27	0.857143	-2.25	0.041667	414.50681	0	414.50681	38.60973	45.658558	71.24173	41.095451	21.558237	23.394169	0	0	0	172.94894	19.251659	12.853045	28.590353	0	0	40.495079	34.506901	105.79472	124.97979	38.276245	0	9.75903	0	0	467
S(=O)(=O)(N(c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C)c1ccccc1)C	BACE_468	1	null	7.769551	652.72791	3.8817	5	3	14	46	1	3	4	138	122.42	169.4955	80.362	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	1	0	0	0	1	0	3	3	0	0	15	2	0	2	9	0	0	0	0	1	1	0	0	0	1	0	1	4	1	0	2	0	0	0	1	0	10.3988	6.7674	0	0	48.473801	1.5154	0	1.6497	13.018	0	0	0	0	4.7917	5.5881	0	0	0	2.6574	0	17.5452	67.582199	7.9651	0	35.093601	0	0	0	-3.1868	0	3.4663	2.2558	0	0	3.2316	0.7577	0	0.8248	1.4464	0	0	0	0	4.7917	5.5881	0	0	0	2.6574	0	17.5452	16.895599	7.9651	0	17.546801	0	0	0	-3.1868	0	236	697.02368	271	574.76923	72	31.322958	1.809836	1.975722	0.178677	8,133	7.857971	39.888283	29	3.210594	0.195662	417,454.78	216.26003	269.01163	101.16666	34,017	59,070.23	59.826088	16	34,957	104,856.3	353.6087	241	5,180	286	87.080009	6.720612	5.715013	1,422	678	14.73913	2.034026	25.912329	15.112944	11.56711	7.621715	5.423843	3.068564	0.563312	0.308427	0.167639	0.090735	0.04976	0.027398	7,221.6665	396.29977	5.948818	1,296	0.925282	12	4.666667	4.1875	2.8	2.159722	1.869388	0.8125	0.864198	0.6175	0.516886	0.244898	0.067633	0.05816	0.036842	0.027338	0.022797	0.009909	0.011838	0.008345	0.006985	0.48776	45,077	112.22243	216.26003	146.90529	26.527779	18	116	17	50	0	136	38	132	0	0	24	0	4	0	0	6,560.8291	6,692.9023	6,558.7544	8,631.6465	9,038.4678	1.784342	1.751924	1.784678	1.3719	1.31108	19	10	0.9	1.450008	33.682148	22.727095	22.078278	16.097408	13.872884	9.011716	33.432148	21.832758	20.728598	15.361707	13.014402	8.41127	0.726786	0.445566	0.300414	0.182877	0.119398	0.075101	5.116649	478.69073	39.172676	18.569902	16.310541	15.813755	0.585663	0.325651	0.174521	0.096479	121.97222	0	0	0	4	0	0	0	46	49	24	24	4	4	1	1	44	-20	0.521739	-1.666667	0.166667	757.91211	1.780932	756.13123	58.503052	145.56862	125.9049	9.751966	9.130046	25.794264	0	0	35.550434	347.70886	28.171394	35.876671	42.329433	33.795429	-0.87756	42.899986	94.051247	137.22569	262.99792	35.014828	5.883514	15.87979	0	24.663788	468
O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)C	BACE_469	1	null	7.769551	544.70428	6.0154	5	3	6	40	0	2	5	97.290001	82.584999	141.6774	71.191002	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	3	7	0	0	10	3	0	1	7	0	1	0	0	1	1	0	0	1	0	0	1	1	2	0	0	0	0	0	0	0	14.3178	20.0385	0	0	41.586102	5.2243	0	1.3434	18.382	0	2.1501	0	0	5.6341	6.194	0	0	6.6615	0	0	18.392	18.177099	18.3076	0	0	0	0	0	0	0	4.7726	2.8626	0	0	4.1586	1.7414	0	1.3434	2.626	0	2.1501	0	0	5.6341	6.194	0	0	6.6615	0	0	18.392	18.177099	9.1538	0	0	0	0	0	0	0	212	479	248	492	64	29.413414	1.959184	2.086181	0.184386	5,472	7.015385	35.54398	29	3.077167	0.201881	1,074.5399	179.81496	223.82843	85.5	23,818	34,967	39.07	13	25,351	53,938	273.60001	187	3,464	200	40.815079	6.458089	2.086279	1,152	531	13.275	1.83875	23.858931	14.582034	11.61443	8.010646	5.483964	3.60017	0.596473	0.33141	0.18733	0.102701	0.056536	0.032434	4,189.5908	346.83682	5.285167	9,504	0.99423	9.5	4.111111	2.729167	2.190556	1.687222	1.077732	0.755173	0.761417	0.361883	0.278131	0.215909	0.06968	0.042643	0.034227	0.024103	0.015179	0.010489	0.010724	0.006134	0.005794	0.429088	27,532	97.399147	179.81496	120.07027	20.75	18	64	0	0	0	38	0	0	0	0	0	0	0	0	0	4,662.1133	4,666.0977	4,662.9355	5,952.8618	6,267.8511	1.450414	1.449136	1.450157	1.13885	1.08196	17	9	0.888889	1.240624	28.114309	19.309301	17.783329	14.283993	11.395834	8.403709	28.114309	19.309301	17.783329	13.80544	11.395834	8.299543	0.702858	0.438848	0.286828	0.184073	0.117483	0.076143	4.817001	406.58838	31.425619	16.17811	13.043945	12.710178	0.584871	0.335739	0.175231	0.101974	84.083336	1	0	0	3	0	0	1	40	44	31	33	5	3	0.6	1.666667	63	-30	0.775	-1.935484	0.096774	717.7359	6.230293	711.50555	76.734283	96.902084	77.959541	23.953293	10.296313	5.065188	4.988153	0	7.407086	414.42993	37.923359	17.938335	16.22077	0	0	63.511436	69.58419	249.60197	203.0634	11.941755	7.407086	15.87979	0	24.663788	469
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OCCC	BACE_470	1	null	7.769551	719.88013	4.5717	5	4	16	52	0	6	5	124.58	125.085	194.3157	87.344002	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	4	10	0	0	11	5	0	3	7	0	1	0	0	1	2	0	0	0	1	0	1	3	1	0	2	0	0	0	0	0	18.928699	27.249399	0	0	40.8447	7.2627	0	4.9754	14.6299	0	0.7466	0	0	5.2403	12.863	0	0	0	4.3692	0	19.368299	59.182899	9.5085	0	37.302299	0	0	0	0	0	4.7322	2.7249	0	0	3.7132	1.4525	0	1.6585	2.09	0	0.7466	0	0	5.2403	6.4315	0	0	0	4.3692	0	19.368299	19.7276	9.5085	0	18.6511	0	0	0	0	0	270	697	319	650	88	36.29277	1.851632	2.009605	0.165993	10,682	8.055807	43.45974	34	3.253163	0.17567	617,996.94	264.03003	311.86087	114	44,937	71,730	69.801773	18	46,503	117,636	410.84616	274	7,116	364	85.271561	7.556501	2.452517	1,642	778	14.961538	2.121302	30.669373	18.592718	14.388041	10.799029	7.635906	4.878323	0.589796	0.332013	0.182127	0.102848	0.056984	0.032962	9,210.0195	592.84308	5.3203	6,300	0.996038	12	6.666667	4.819445	3.486111	2.466111	1.569796	1.447102	1.034289	0.980015	0.75921	0.214286	0.084388	0.054766	0.038309	0.026806	0.0167	0.013914	0.009666	0.009159	0.006779	0.467994	59,601	132.39729	264.03003	156.42302	29	33	121	0	70	0	88	0	104	0	0	0	0	4	0	0	9,439.542	9,450.0752	9,437.5283	11,933.384	12,603.705	1.534115	1.532435	1.534295	1.221524	1.15863	19	10	0.9	1.364264	37.415276	24.948765	22.558514	18.627619	15.498261	10.680356	37.415276	24.948765	22.558514	18.627619	15.498261	10.424614	0.719525	0.445514	0.285551	0.177406	0.115659	0.072899	5.430156	591.65961	43.013489	20.347044	15.748624	16.830719	0.57935	0.342034	0.190204	0.104304	125.08334	0	0	1	4	0	0	0	52	56	27	29	5	3	0.6	1.666667	55	-26	0.519231	-1.925926	0.111111	940.13452	1.780932	938.35358	107.85105	105.48208	130.67935	9.751966	10.58502	16.425537	0	0	35.550434	523.80908	28.171394	60.594009	43.034393	0	0	95.426514	53.94849	360.59589	207.91325	33.657936	7.98017	24.148668	0	24.663788	470
Clc1cc(C)c(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1	BACE_471	1	null	7.769551	412.7934	3.6177	4	1	3	28	0	1	3	89.599998	82.446999	95.451103	43.495998	1	1	0	0	1	0	0	1	1	0	1	0	1	0	1	0	1	1	0	0	0	1	1	0	1	0	0	0	0	1	2	1	0	0	5	0	0	2	6	0	2	0	1	0	1	0	1	1	0	0	0	1	1	0	3	0	0	0	0	1	6.6917	0.1822	0	0	12.5444	0	0	0.7539	5.4482	0	-4.1155	0	8.4401	0	4.1913	0	5.2698	5.2411	0	0	0	14.9081	6.4148	0	52.646999	0	0	0	0	7.0082	3.3459	0.1822	0	0	2.5089	0	0	0.377	0.908	0	-2.0578	0	8.4401	0	4.1913	0	5.2698	5.2411	0	0	0	14.9081	6.4148	0	17.549	0	0	0	0	7.0082	152	505.60495	182	455.11111	51	18.492958	1.731959	1.935688	0.23254	2,025	5.357143	26.298115	23	2.708394	0.223471	4,599.4297	110.41387	138.79132	64.833336	8,528	16,155.333	22.382652	12	8,572	30,068.666	144.64285	105	1,110	110	61.326424	6.47795	4.770174	607	290	10.357142	1.47449	14.893991	8.12816	6.483169	4.456	2.841384	1.448849	0.531928	0.270939	0.140938	0.074267	0.037885	0.018575	1,640	98.279373	4.404538	216	0.812816	9	5.555556	3.4375	2.52	1.208333	0.68898	0.541667	0.464349	0.274375	0.210591	0.3	0.120773	0.067402	0.054783	0.029472	0.019685	0.018678	0.016584	0.009799	0.009572	0.637175	8,148	65.980072	110.41387	86.748077	17.166666	35	42	0	69	33	9	0	35	19	0	0	0	12	35	0	1,582.7854	1,597.7866	1,579.8787	2,149.8994	2,311.1199	2.125151	2.11058	2.12804	1.602445	1.499317	13	7	0.857143	1.668929	21.189871	13.320188	13.592773	10.899552	8.663461	5.876257	20.689871	13.031513	13.184525	10.637364	8.394235	5.692636	0.738924	0.434384	0.28662	0.177289	0.111923	0.072983	3.66498	249.04533	22.95332	8.796109	6.639145	7.210711	0.612713	0.362244	0.182343	0.099464	82.444443	0	0	0	3	0	0	0	28	30	18	18	3	3	1	1	33	-15	0.642857	-1.666667	0.166667	423.82999	0	423.82999	46.538033	28.7836	75.941307	19.400335	14.999329	12.281507	40.736389	0	17.775217	167.37427	9.751966	30.791382	79.482048	0	0	26.907076	57.292656	83.997162	77.642639	47.324482	-5.536391	9.75903	7.691464	-1.273525	471
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1OC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F	BACE_472	1	null	7.744728	649.74402	3.0778	4	4	14	45	0	3	4	132.96001	119.669	167.0424	75.178001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	1	0	1	0	0	0	1	0	2	8	0	0	11	2	0	1	7	0	1	0	0	1	2	0	0	0	1	0	1	3	1	0	3	0	0	0	1	0	8.343	18.767099	0	0	38.174	2.071	0	1.1184	13.0858	0	-3.8664	0	0	4.6837	12.013	0	0	0	3.3428	0	17.8167	53.5313	8.7378	0	47.877899	0	0	0	-2.7746	0	4.1715	2.3459	0	0	3.4704	1.0355	0	1.1184	1.8694	0	-3.8664	0	0	4.6837	6.0065	0	0	0	3.3428	0	17.8167	17.8438	8.7378	0	15.9593	0	0	0	-2.7746	0	232	677.02368	269	538.9231	73	30.799709	1.824324	1.982657	0.180188	7,808	7.886869	39.300037	29	3.200885	0.202013	111,641.29	209.16411	262.34818	100.16666	32,677	56,689	57.400494	15	33,576	100,009.38	347.02222	238	4,906	245	85.710915	6.762514	5.700045	1,348	643	14.288889	2.238025	25.608179	15.484574	11.702181	8.321864	5.98559	3.465432	0.569071	0.322595	0.172091	0.097904	0.05594	0.029874	6,882	385.78735	6.40241	1,296	0.967786	11	5.777778	3.5	3.168889	2.298611	1.403265	0.723958	0.760141	0.645	0.388532	0.229167	0.084967	0.047945	0.043409	0.029469	0.017991	0.010055	0.011517	0.009214	0.005396	0.483735	43,901	109.58086	209.16411	144.1479	26.527779	36	114	22	138	0	66	21	213	0	0	48	0	6	0	0	6,401.3271	6,528.5391	6,397.8018	8,521.25	8,961.4111	1.718908	1.686549	1.719458	1.307312	1.246065	18	9	1	1.415814	32.864307	22.244316	21.378311	16.589445	13.515293	9.402467	32.614307	21.423203	20.073624	15.497795	12.500305	8.679943	0.724762	0.446317	0.2952	0.182327	0.116825	0.074827	5.055506	464.1059	38.13073	17.821383	14.767649	15.100941	0.582989	0.334363	0.176305	0.101271	119.22222	0	0	0	4	0	0	0	45	48	24	24	4	4	1	1	44	-20	0.533333	-1.666667	0.166667	775.84631	1.780932	774.06537	74.133331	111.24863	119.12807	9.751966	64.35173	14.433915	0	0	0	382.79868	28.171394	24.717337	6.779002	87.23098	0	78.945702	47.910667	204.76726	216.35835	38.985687	0	15.87979	0	26.100143	472
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC(=O)NCC1)c1cc(ccc1)C(C)(C)C	BACE_474	1	null	7.744728	488.58981	1.6374	3	4	9	35	0	3	3	95.040001	89.334999	129.0573	58.439999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	4	5	0	0	7	2	0	2	5	0	2	0	0	1	2	0	0	0	0	0	1	2	0	0	2	0	0	0	0	0	19.045099	12.7177	0	0	25.666901	2.1293	0	2.8973	9.1161	0	3.163	0	0	5.2969	11.2758	0	0	0	0	0	17.7628	33.594501	0	0	34.552799	0	0	0	0	0	4.7613	2.5435	0	0	3.6667	1.0646	0	1.4487	1.8232	0	1.5815	0	0	5.2969	5.6379	0	0	0	0	0	17.7628	16.797199	0	0	17.2764	0	0	0	0	0	182	485	209	432	55	23.057306	1.75	1.932434	0.208255	3,790	6.369748	31.794868	24	2.804024	0.209195	27,759.176	148.13463	187.60567	77.5	15,662	26,591	34.555103	13	15,707	44,442	216.57143	152	2,260	132	55.798065	5.690307	2.380992	823	398	11.371428	1.560816	20.828676	12.001025	10.559686	6.653961	4.73394	2.843278	0.595105	0.324352	0.19555	0.103968	0.057731	0.033061	3,364	162.3714	5.397625	216	0.973056	11.5	4.444445	3.125	2.124445	1.847222	1.102041	0.96875	0.570673	0.414375	0.318029	0.310811	0.082305	0.056818	0.037937	0.032407	0.018679	0.017299	0.010974	0.009637	0.007396	0.576866	17,388	82.649719	148.13463	103.00725	20.25	16	45	0	52	0	22	0	54	0	0	0	0	4	0	0	3,296.1428	3,299.8611	3,294.187	4,007.1514	4,213.1592	1.932977	1.93098	1.933718	1.604173	1.530785	14	7	1	1.692846	25.802753	16.375666	16.41514	11.480244	9.686625	6.412198	25.802753	16.375666	16.41514	11.480244	9.686625	6.412198	0.737222	0.442586	0.303984	0.179379	0.11813	0.07456	4.237006	328.1041	29.438499	12.618457	11.43428	10.613383	0.595941	0.319325	0.167775	0.094915	89.333336	0	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	645.10126	23.105251	621.99603	79.399139	46.453693	104.76085	21.32432	7.938765	11.360349	0	0	35.550434	338.31369	18.41943	49.434673	35.550434	0	0	56.657166	27.648426	262.86896	112.37174	33.337967	7.98017	16.168497	0	24.663788	474
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1cc(OC)ccc1)C	BACE_475	1	null	7.744728	637.80933	3.5496	5	4	14	45	0	4	4	150.03	106.918	172.3575	79.207001	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	0	0	0	0	1	0	3	7	0	0	13	4	0	2	5	0	0	0	0	1	2	0	0	0	1	0	1	4	1	0	0	0	0	0	1	0	11.8619	21.8298	0	0	46.8937	6.2632	0	3.104	9.9464	0	0	0	0	5.0835	12.4898	0	0	0	2.87	0	18.186399	70.712303	7.8933	0	0	0	0	0	-3.0209	0	3.954	3.1185	0	0	3.6072	1.5658	0	1.552	1.9893	0	0	0	0	5.0835	6.2449	0	0	0	2.87	0	18.186399	17.678101	7.8933	0	0	0	0	0	-3.0209	0	228	567.02368	261	486.76923	69	31.205173	1.85567	2.000602	0.179014	8,114	8.19596	39.635601	27	3.387337	0.211336	47,444.313	205.52921	264.03403	96.666664	34,155	52,494.383	61.080494	14	35,360	82,871.078	360.62222	249	5,023	286	65.191673	6.603492	5.571168	1,521	722	16.044445	2.360494	26.484827	16.134974	12.390094	8.535077	6.003199	3.218077	0.588552	0.336145	0.187729	0.105371	0.059438	0.03155	7,307.3335	409.63046	6.971829	1,296	1.008436	10	4.888889	3.5	2.626667	2.006944	1.441633	0.661458	0.727891	0.55375	0.421488	0.208333	0.074074	0.050725	0.036995	0.026064	0.018723	0.009449	0.011554	0.00839	0.006484	0.444307	47,831	107.69456	205.52921	143.80945	24.777779	40	176	30	0	0	133	35	0	0	0	0	0	0	0	0	6,720.9941	6,849.9976	6,722.2554	8,979.2822	9,421.4912	1.635565	1.606625	1.635262	1.232733	1.174426	21	11	0.909091	1.358811	32.648766	22.439402	21.090956	16.030943	13.105679	8.478185	32.398766	21.545063	19.741278	15.29524	12.247197	7.873324	0.719973	0.448855	0.29911	0.18883	0.121259	0.077189	5.184406	453.36221	38.304337	19.041241	16.640572	16.208046	0.579312	0.328154	0.170674	0.094503	106.47222	0	0	0	4	0	0	0	45	48	24	24	4	4	1	1	44	-20	0.533333	-1.666667	0.166667	813.30981	1.780932	811.52887	82.562546	128.40863	138.26758	9.751966	4.126243	14.433915	0	0	0	435.75897	28.171394	42.655674	6.779002	33.795429	-0.87756	73.408066	77.49501	244.77876	219.55872	38.471451	0.55013	15.87979	7.98017	24.663788	475
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C	BACE_476	1	null	7.744728	589.76648	1.2735	5	4	8	41	0	3	3	150.03	98.584999	158.2101	69.953003	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	0	0	0	0	1	0	4	9	0	0	7	3	0	2	5	0	0	0	0	1	2	0	0	0	1	0	1	4	1	0	0	0	0	0	1	0	17.107599	26.402901	0	0	27.5012	4.7429	0	2.2284	11.6584	0	0	0	0	5.218	11.6947	0	0	0	3.0124	0	18.048201	68.618896	10.2376	0	0	0	0	0	-2.8258	0	4.2769	2.9337	0	0	3.9287	1.581	0	1.1142	2.3317	0	0	0	0	5.218	5.8474	0	0	0	3.0124	0	18.048201	17.154699	10.2376	0	0	0	0	0	-2.8258	0	204	513.02368	231	415.76923	64	27.333973	1.789091	1.947764	0.191271	6,106	7.446342	36.542976	23	3.088392	0.210146	87,877.266	181.41609	232.79446	88.666664	25,190	38,530.23	48.142773	13	25,467	58,998.461	297.85367	210	3,602	225	63.740768	6.434742	5.34496	1,166	565	13.780488	2.110648	24.85759	14.974205	11.756708	7.729839	4.78724	3.022522	0.606283	0.348237	0.199266	0.110426	0.059102	0.033584	4,826.7534	199.67892	5.517167	552	1.044712	9.5	4.888889	2.5625	2.195555	1.993056	1.302857	0.78125	0.772991	0.5425	0.297419	0.22093	0.082863	0.040039	0.034306	0.028885	0.018095	0.010557	0.011712	0.009195	0.005832	0.456582	32,747	96.69487	181.41609	131.34598	23.277779	39	142	23	0	0	108	32	0	0	0	0	0	0	0	0	5,079.2021	5,193.6963	5,080.1079	6,787.959	7,078.2007	1.972426	1.934027	1.972069	1.482171	1.418168	17	9	0.888889	1.648849	30.242989	20.345753	19.500219	14.55164	10.383017	7.550283	29.992989	19.451416	18.089535	13.750775	9.961422	7.258762	0.731536	0.452359	0.306602	0.19644	0.122981	0.080653	4.75419	394.67474	35.973248	17.849058	14.429691	15.660696	0.582898	0.322709	0.152123	0.085067	98.138885	0	0	0	2	0	0	1	41	43	25	26	3	2	0.666667	1.5	50	-24	0.609756	-1.92	0.08	783.48846	1.780932	781.70752	106.95406	76.928642	147.98311	0	10.007607	4.684363	0	0	0	436.93066	28.423664	42.655674	6.779002	33.175568	0	55.250164	44.172932	289.68326	201.19264	33.920502	0	23.571255	0	24.663788	476
O=C1N(C)C(=NC12CC(Cc1c2cc(cc1)-c1cc(ccc1)C#N)(C)C)N	BACE_477	1	null	7.744728	358.43631	3.6245	3	0	2	27	0	1	4	82.480003	61.668999	104.7313	47.162998	1	1	0	0	1	0	1	1	1	0	1	0	1	0	0	1	1	0	1	0	0	1	0	0	0	0	0	0	0	0	3	2	0	0	7	0	1	2	5	0	2	0	1	0	0	1	1	0	1	0	0	1	0	0	0	0	0	0	0	0	13.6757	5.3395	0	0	24.663401	0	3.0922	2.7214	10.966	0	1.8505	0	9.5624	0	0	10.8068	6.8673	0	3.069	0	0	16.8585	0	0	0	0	0	0	0	0	4.5586	2.6698	0	0	3.5233	0	3.0922	1.3607	2.1932	0	0.9253	0	9.5624	0	0	10.8068	6.8673	0	3.069	0	0	16.8585	0	0	0	0	0	0	0	0	154	354	189	384	51	19.186106	1.840909	2.035205	0.2283	1,678	4.780627	25.004404	26	2.509362	0.204534	1,126.1749	109.35252	129.66862	57	7,294	11,723	20.773663	12	7,483	19,013	124.2963	86	1,034	103	27.168003	6.179591	2.209558	519	241	8.925926	1.278464	15.782905	9.031661	8.276747	5.591331	4.319763	2.834706	0.584552	0.301055	0.176101	0.08602	0.048537	0.02577	1,187.6952	108.69191	2.86619	1,050	0.903166	8.5	4.444445	3.548611	2.485	1.608333	0.718458	0.583369	0.33738	0.279383	0.147844	0.283333	0.094563	0.069581	0.050714	0.03422	0.019418	0.020835	0.012976	0.013969	0.01232	0.599608	5,993	66.407356	109.35252	78.751205	13.5	36	19	0	0	0	0	0	0	0	0	0	0	0	0	0	1,349.131	1,349.6763	1,349.2186	1,482.7208	1,518.462	1.95308	1.95236	1.952965	1.797734	1.761403	11	6	0.833333	1.572064	19.396976	12.754786	12.748141	10.75736	9.01557	6.837056	19.396976	12.754786	12.748141	10.75736	9.01557	6.637072	0.718407	0.42516	0.271237	0.165498	0.101299	0.06321	3.585115	255.61693	20.280001	7.35627	5.757785	5.525376	0.608245	0.36513	0.201037	0.120441	61.666668	0	0	1	3	0	0	0	27	30	20	22	4	2	0.5	2	42	-20	0.740741	-2	0.1	431.07776	0	431.07776	54.84317	46.975193	63.437569	0	38.661777	0	0	0	0	227.16005	0	30.791382	9.706819	18.7297	0	54.931438	36.295483	154.76448	94.249786	20.071724	3.556777	7.98017	0	0	477
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1	BACE_478	1	null	7.744728	547.62567	2.517	3	3	11	37	0	5	3	117.6	102.639	135.5717	59.443001	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	3	5	0	0	6	5	0	0	6	0	1	0	1	1	0	0	0	0	0	0	1	1	2	0	4	0	0	1	0	0	12.9699	10.2866	0	0	22.8367	5.2406	0	0	9.9764	0	-4.0323	0	9.2136	5.0424	0	0	0	0	0	0	17.542999	17.570299	15.0678	0	68.234703	0	0	0.0991	0	0	4.3233	2.0573	0	0	3.8061	1.0481	0	0	1.6627	0	-4.0323	0	9.2136	5.0424	0	0	0	0	0	0	17.542999	17.570299	7.5339	0	17.058701	0	0	0.0991	0	0	190	581.1322	219	451.63635	59	24.273703	1.741177	1.927157	0.20297	4,800	7.207207	33.817616	24	3.2261	0.228717	197,670.13	156.23334	204.929	84.333336	19,728	34,698	45.091309	14	19,761	59,365.816	259.45947	185	2,755	181	75.637299	6.533471	5.993925	1,065	518	14	2.27027	21.224903	12.307251	9.998038	6.750507	4.67616	2.87709	0.573646	0.315571	0.178536	0.099272	0.056339	0.032327	4,092.3333	187.12508	6.114304	216	0.946712	10.5	4.666667	3.25	2.671111	1.548611	1.161633	0.819444	0.624843	0.43125	0.35527	0.269231	0.083333	0.055085	0.048566	0.027169	0.020028	0.014376	0.013018	0.009801	0.008665	0.540606	25,603	86.332436	156.23334	118.30597	22.861111	9	52	11	62	0	44	22	110	0	0	37	0	27	0	0	3,991.0745	4,062.594	3,986.7534	5,428.9194	5,737.6123	1.887424	1.851755	1.888902	1.423818	1.357787	18	9	1	1.574893	27.616373	18.080191	17.615158	13.381951	10.666241	7.83225	27.327698	17.383268	16.82687	12.676833	9.779614	7.085212	0.738586	0.445725	0.30048	0.186424	0.117827	0.079609	4.477667	344.89331	31.787863	14.245989	12.122325	12.239176	0.592889	0.333512	0.165888	0.095149	102.34259	0	0	0	3	0	0	0	37	39	18	18	3	3	1	1	33	-15	0.486486	-1.666667	0.166667	660.44995	1.780932	658.66901	65.428596	80.971527	79.82579	9.751966	61.994183	15.429726	0	0	17.775217	329.27295	38.175629	12.853045	34.672932	54.055416	0	46.35144	41.232674	170.32156	193.71867	33.514153	0.980913	8.188327	0	26.385181	478
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C	BACE_481	1	null	7.721246	619.71802	3.1641	3	4	12	43	0	3	4	123.73	114.669	160.9492	72.706001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	0	0	1	0	0	0	1	0	2	7	0	0	11	2	0	1	7	0	1	0	0	1	2	0	0	0	1	0	1	3	0	0	3	0	0	0	1	0	8.5772	16.505899	0	0	38.371101	2.1066	0	1.147	14.3897	0	-3.8627	0	0	4.6789	12.1661	0	0	0	3.2528	0	17.7202	52.787498	0	0	47.686699	0	0	0	-2.6956	0	4.2886	2.358	0	0	3.4883	1.0533	0	1.147	2.0557	0	-3.8627	0	0	4.6789	6.083	0	0	0	3.2528	0	17.7202	17.5958	0	0	15.8956	0	0	0	-2.6956	0	224	637.02368	260	507.92307	73	29.413414	1.816901	1.981854	0.184386	6,970	7.718715	37.964809	29	3.084329	0.207457	104,618.83	196.1431	247.77556	95.166664	29,288	50,516.617	53.585724	15	30,175	88,700.617	324.18604	221	4,437	227	80.244598	6.6471	5.690819	1,248	593	13.790698	2.140617	24.492823	14.856742	11.478439	8.235206	5.716336	3.706309	0.569601	0.322973	0.173916	0.100429	0.056597	0.032229	6,035.252	353.53754	6.296494	1,476	0.968918	11	5.777778	3.4375	3.015556	2.059167	1.302041	0.709255	0.692358	0.605	0.383738	0.23913	0.087542	0.047089	0.043704	0.029843	0.019433	0.010912	0.011539	0.009167	0.005727	0.498359	38,579	104.42008	196.1431	136.88908	25.027779	36	92	22	138	0	41	17	165	0	0	48	0	6	0	0	5,727.8604	5,845.3096	5,724.3257	7,473.9316	7,832.9766	1.681037	1.649434	1.681656	1.30373	1.246496	17	9	0.888889	1.389632	31.450096	21.206312	20.840965	16.286936	12.490493	9.205607	31.200096	20.385197	19.494005	15.153011	11.712236	8.514713	0.725584	0.443156	0.295364	0.184793	0.115963	0.074041	4.929281	436.28839	36.164654	16.430147	12.800067	13.818385	0.589756	0.334687	0.168387	0.097582	114.22222	0	0	0	3	1	0	0	43	46	23	25	4	2	0.5	2	48	-23	0.534884	-2	0.086957	734.63824	15.313982	719.32422	62.846691	111.24863	119.12807	13.533051	66.997986	0	0	0	0	360.88379	18.41943	24.717337	6.779002	87.23098	0	78.945702	50.271885	213.57178	178.80167	33.920502	0	15.87979	0	26.100143	481
O1CCCCNc2cc(N3C=COC3)cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C	BACE_483	1	null	7.721246	571.72961	4.0436	4	4	7	42	0	2	5	99.669998	88.334999	155.85361	74.663002	1	1	0	1	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	2	8	0	2	11	3	0	1	7	0	0	0	0	1	2	0	0	0	1	0	1	1	2	0	0	0	0	0	0	0	9.95	22.1196	0	6.8337	45.4729	5.0367	0	1.3924	19.0217	0	0	0	0	5.2889	12.6551	0	0	0	3.7519	0	18.227699	18.5861	17.327801	0	0	0	0	0	0	0	4.975	2.765	0	3.4168	4.1339	1.6789	0	1.3924	2.7174	0	0	0	0	5.2889	6.3275	0	0	0	3.7519	0	18.227699	18.5861	8.6639	0	0	0	0	0	0	0	216	505	248	510	64	31.205173	2	2.102191	0.179014	6,358	7.384437	37.139645	27	3.10391	0.202364	490.59045	190.80249	239.16353	90	27,612	41,208	47.57143	12	29,411	64,746	302.7619	207	4,022	234	38.609253	6.721035	2.095942	1,238	571	13.595238	2.014739	24.590981	14.994689	11.428684	7.772143	5.146686	3.35341	0.5855	0.325972	0.184334	0.099643	0.054752	0.030765	4,811.0151	380.15237	5.176382	15,840	0.977915	8	3.555556	2.090278	2.147778	1.520556	1.002404	0.678005	0.674225	0.368441	0.20937	0.173913	0.057348	0.032661	0.032542	0.021119	0.013365	0.008692	0.009236	0.005668	0.003739	0.354544	33,537	101.93317	190.80249	127.64439	22	36	94	0	0	0	48	0	0	0	0	0	0	0	0	0	5,377.8154	5,383.2871	5,378.7759	6,857.5771	7,240.0342	1.447963	1.446483	1.447705	1.138498	1.078983	17	9	0.888889	1.227399	29.312979	20.440693	18.181732	14.768428	11.392109	8.766967	29.312979	20.440693	18.181732	14.768428	11.392109	8.275385	0.697928	0.444363	0.293254	0.189339	0.121193	0.079571	5.021384	427.48746	33.365784	17.065557	15.234375	13.557279	0.573583	0.326082	0.172361	0.098446	88.333336	0	0	1	3	0	0	1	42	46	33	35	5	3	0.6	1.666667	67	-32	0.785714	-1.939394	0.090909	754.0022	1.780932	752.22125	99.125572	111.01847	95.084602	9.751966	10.743572	14.433915	0	0	0	413.84409	37.923359	24.717337	7.226261	0	0	63.511436	68.143509	208.0542	261.34286	42.539623	0	15.87979	0	24.663788	483
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1	BACE_484	1	null	7.721246	600.7594	4.1081	4	3	16	43	0	6	4	95.480003	102	161.0583	71.148003	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	2	12	0	0	8	6	0	2	4	0	0	0	0	1	1	0	0	0	1	0	1	2	1	0	2	0	0	0	0	0	9.8844	35.543301	0	0	28.4981	9.6762	0	3.7806	6.1173	0	0	0	0	5.2522	6.6002	0	0	0	4.4028	0	18.8584	39.685001	10.1804	0	36.511299	0	0	0	0	0	4.9422	2.9619	0	0	3.5623	1.6127	0	1.8903	1.5293	0	0	0	0	5.2522	6.6002	0	0	0	4.4028	0	18.8584	19.842501	10.1804	0	18.2556	0	0	0	0	0	216	553	249	493	63	30.224344	1.883212	2.019584	0.181895	6,639	7.35216	37.66473	25	3.108416	0.194044	11,100.018	195.71347	245.51549	94.5	27,755	43,223	54.799351	13	28,432	68,046	308.79071	205	4,463	259	68.96183	7.078127	2.378197	1,242	592	13.767442	1.747972	25.520636	16.01289	12.150786	8.836062	5.863533	4.314939	0.593503	0.348106	0.19598	0.111849	0.063049	0.039227	5,954.5332	348.80914	4.861589	900	1.044319	8.5	4.222222	3.416667	2.144445	1.823889	1.152744	1.067815	0.725151	0.647531	0.412409	0.184783	0.0681	0.054233	0.032991	0.026433	0.015168	0.012865	0.008531	0.008094	0.005649	0.411199	34,022	102.79466	195.71347	130.46675	24.25	14	57	0	46	0	42	0	72	0	0	0	0	4	0	0	5,952.2383	5,958.7939	5,950.2524	7,509.6704	7,926.7134	1.641801	1.640027	1.642146	1.308654	1.241843	18	9	1	1.477334	30.769009	20.782427	18.180616	14.753628	11.370826	8.335953	30.769009	20.782427	18.180616	14.753628	11.370826	7.647121	0.715558	0.451792	0.293236	0.186755	0.122267	0.076471	5.001159	434.26483	35.731346	18.279705	16.847485	15.189733	0.567608	0.326093	0.176989	0.098815	102	0	0	2	2	0	0	0	43	46	22	22	4	4	1	1	40	-18	0.511628	-1.636364	0.181818	813.68646	1.780932	811.90552	90.910316	85.278481	104.72923	0	5.29251	11.360349	0	0	35.550434	480.56516	28.423664	42.655674	36.25539	0	0	72.410156	48.578602	332.04935	174.07675	30.424416	0	24.148668	0	24.663788	484
Clc1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_485	1	null	7.721246	370.83279	2.2614	4	0	1	26	0	1	4	80.809998	60.279999	98.522003	44.830002	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	1	3	1	0	0	6	0	0	2	5	0	2	0	1	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	1	12.5917	2.1257	0	0	18.966499	0	0	2.4031	8.8987	0	0.8396	0	9.3541	0	0	0	6.578	5.4992	2.9165	0	0	16.410601	8.7833	0	0	0	0	0	0	7.3272	4.1972	2.1257	0	0	3.1611	0	0	1.2015	1.7797	0	0.4198	0	9.3541	0	0	0	6.578	5.4992	2.9165	0	0	16.410601	8.7833	0	0	0	0	0	0	7.3272	150	361.60495	184	395.11111	49	18.492958	1.835294	2.036571	0.23254	1,489	4.581539	24.12837	26	2.420278	0.202902	911.41211	104.20873	122.75436	56.333332	6,522	10,358.889	19.27219	12	6,712	16,576.223	114.53846	79	924	84	30.715807	6.087315	2.321498	460	213	8.192308	1.207101	14.78466	8.29791	7.33575	4.838648	3.626985	2.325359	0.568641	0.286135	0.159473	0.076804	0.041689	0.021732	1,040.5571	98.696114	2.648183	1,050	0.858404	8.5	4.444445	3.548611	2.445	1.545833	0.718458	0.567744	0.316972	0.249383	0.049383	0.293103	0.096618	0.072421	0.052021	0.034352	0.020527	0.021836	0.013207	0.015586	0.006173	0.619673	5,093	63.962914	104.20873	79.60685	13.416667	30	39	0	0	30	5	0	0	17	0	0	0	0	0	0	1,171.4247	1,183.0334	1,171.2185	1,419.5306	1,471.3705	2.024624	2.01036	2.024797	1.678357	1.620884	10	5	1	1.592437	19.189871	12.505456	12.987288	10.595786	9.046676	6.818121	18.689871	12.216782	12.57904	10.333597	8.79324	6.40406	0.718841	0.421268	0.273457	0.164025	0.101072	0.062785	3.498941	244.37987	19.758524	7.054617	5.735649	5.361108	0.614973	0.361298	0.20041	0.120728	60.277779	0	0	1	3	0	0	0	26	29	20	22	4	2	0.5	2	42	-20	0.769231	-2	0.1	405.96768	0	405.96768	50.678848	23.623112	76.956314	31.595757	16.265728	6.982158	0	0	0	199.86577	9.751966	40.23315	9.706819	0.447259	0	35.487076	48.307766	163.74533	66.679649	20.071724	3.556777	7.98017	0	0	485
Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C(F)F	BACE_486	1	null	7.721246	437.75171	3.2833	4	1	4	29	0	1	3	94.529999	96.112999	91.632698	40.165001	1	1	0	0	1	1	0	1	1	0	1	0	1	0	1	0	1	1	0	1	0	1	1	0	1	0	0	0	0	1	1	1	0	0	4	1	0	2	5	0	2	0	1	0	1	0	1	1	0	1	0	1	1	0	5	0	0	0	0	1	2.9845	0.0728	0	0	8.2931	-2.4764	0	0.0189	1.2659	0	-4.3907	0	8.3129	0	3.6978	0	5.1114	4.201	0	0.8632	0	14.0982	6.2943	0	81.006699	0	0	0	0	6.5936	2.9845	0.0728	0	0	2.0733	-2.4764	0	0.0095	0.2532	0	-2.1954	0	8.3129	0	3.6978	0	5.1114	4.201	0	0.8632	0	14.0982	6.2943	0	16.2013	0	0	0	0	6.5936	158	611.60492	190	509.11111	52	18.898424	1.705882	1.918742	0.230031	2,247	5.534483	27.10359	24	2.719498	0.223073	10,559.507	115.84644	145.74767	70.333336	9,396	20,145.889	23.824018	13	9,394	42,715.555	154.96552	112	1,246	108	77.588661	6.439806	4.862411	631	303	10.448276	1.505351	14.597133	7.945444	6.247442	4.298386	2.570949	1.50358	0.503349	0.256305	0.130155	0.068228	0.034279	0.016894	1,852.2667	107.29697	4.626997	180	0.768914	9.5	5.777778	3.569444	2.846667	1.166667	0.760091	0.558177	0.435106	0.345008	0.274774	0.306452	0.12037	0.068643	0.059306	0.026515	0.020543	0.018606	0.014504	0.0115	0.011449	0.646439	9,326	68.614586	115.84644	91.473267	19.416666	60	57	0	168	30	9	0	73	15	0	0	0	84	39	0	1,743.6885	1,760.8179	1,738.8125	2,552.4077	2,800.8171	2.135472	2.119433	2.139779	1.516401	1.3959	13	7	0.857143	1.666325	22.060114	13.730871	14.112593	11.394596	8.526784	6.681663	21.560114	13.442196	13.741802	11.062669	8.143102	6.116151	0.743452	0.433619	0.286288	0.175598	0.108575	0.072811	3.724977	261.56723	23.817131	8.957174	7.084177	7.356352	0.615887	0.364843	0.181116	0.105673	96.111115	0	0	1	2	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	416.41339	0	416.41339	36.517349	20.203602	90.774353	19.400335	48.390018	12.281507	40.736389	0	17.775217	130.33463	9.751966	30.791382	71.827621	47.566967	0	26.907076	36.045715	40.202946	77.802376	53.582478	-0.836945	9.75903	7.691464	5.321322	486
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1	BACE_487	1	null	7.721246	566.62909	1.6734	5	3	12	38	0	5	3	143.63	106.556	133.21449	57.568001	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	1	0	0	1	1	1	1	1	0	0	1	0	0	4	6	0	0	3	4	0	0	6	0	2	0	1	1	0	0	0	1	0	0	1	1	2	1	4	0	0	1	0	0	18.146601	12.5478	0	0	10.0455	2.7847	0	0	8.5748	0	-2.1912	0	9.1961	4.8297	0	0	0	6.3327	0	0	17.424101	17.478201	15.035	8.0185	68.1782	0	0	0.0404	0	0	4.5367	2.0913	0	0	3.3485	0.6962	0	0	1.4291	0	-1.0956	0	9.1961	4.8297	0	0	0	6.3327	0	0	17.424101	17.478201	7.5175	8.0185	17.0445	0	0	0.0404	0	0	198	627.1322	226	493.63635	57	24.561384	1.714286	1.908566	0.201778	5,287	7.520626	34.704563	26	3.271781	0.233518	445,350.66	161.15497	213.08199	87.833336	21,652	38,727.727	49.027702	15	21,637	67,536.633	278.26315	198	3,050	200	81.192787	6.533167	6.005169	1,149	560	14.736842	2.448753	21.978071	12.43727	11.1203	6.418551	4.534191	2.789254	0.57837	0.310932	0.18848	0.09439	0.055295	0.029361	4,532.6665	201.94295	6.454977	180	0.932795	12.5	4.444445	3.694444	2.648889	1.684444	1.257188	0.813386	0.658368	0.45125	0.478017	0.3125	0.07533	0.064815	0.046472	0.02855	0.021308	0.01427	0.014312	0.010256	0.010392	0.587812	29,593	88.642326	161.15497	121.31095	24.111111	24	108	17	115	0	86	29	167	0	0	37	0	27	0	0	4,427.0601	4,501.4468	4,422.6792	6,016.9692	6,366.0513	1.846579	1.813226	1.8479	1.390153	1.323618	19	10	0.9	1.548802	28.539022	18.353958	18.888317	13.16665	10.4867	8.191174	28.250347	17.657036	18.100029	12.461532	9.600074	7.058054	0.74343	0.441426	0.30678	0.183258	0.117074	0.078423	4.558884	356.02289	32.77515	13.953197	14.142771	12.034689	0.599906	0.316615	0.161847	0.093194	106.25926	0	0	1	2	0	0	0	38	40	17	17	3	3	1	1	31	-14	0.447368	-1.647059	0.176471	682.89673	12.586343	670.31036	81.590683	47.968174	91.697594	20.557377	56.701672	15.429726	10.360045	0	17.775217	340.81622	48.981041	12.853045	34.672932	54.055416	0	42.788979	24.435095	224.24939	161.43219	43.874199	0.980913	8.188327	0	26.385181	487
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](O)C[NH2+]Cc1cc(OC)ccc1	BACE_488	1	null	7.69897	582.70111	4.4562	4	3	15	42	1	2	3	95.480003	103.836	159.0278	72.775002	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	4	7	0	0	10	2	0	2	8	0	0	0	0	1	1	0	0	0	1	0	1	2	1	0	2	0	0	0	0	0	17.7579	18.793699	0	0	34.4081	1.9362	0	2.6402	14.07	0	0	0	0	4.9232	5.8629	0	0	0	4.2754	0	17.687	36.496101	8.0346	0	35.289001	0	0	0	0	0	4.4395	2.6848	0	0	3.4408	0.9681	0	1.3201	1.7587	0	0	0	0	4.9232	5.8629	0	0	0	4.2754	0	17.687	18.2481	8.0346	0	17.644501	0	0	0	0	0	206	581	234	524	63	28.144903	1.8	1.954466	0.188495	6,711	7.794425	37.43996	22	3.249694	0.213763	114,064.24	184.08908	241.30664	92.5	27,510	45,529	56	13	27,658	74,782	319.57144	213	4,476	250	63.845158	6.478394	2.403051	1,261	614	14.619047	2.113379	24.830402	14.424637	10.589067	6.942009	4.97714	2.876774	0.5912	0.327833	0.179476	0.096417	0.055302	0.031613	6,069.8335	245.26237	5.983928	216	0.983498	10	4	3.375	2.448889	1.493056	1.141225	0.805556	0.748299	0.405	0.430058	0.227273	0.067797	0.053571	0.038264	0.02297	0.017557	0.012205	0.011512	0.006532	0.007168	0.457682	37,230	97.461708	184.08908	126.81239	24.25	20	76	0	52	0	54	0	80	0	0	0	0	4	0	0	5,689.5356	5,696.5649	5,687.6167	7,222.7295	7,646.9219	1.911423	1.909195	1.911839	1.522161	1.441586	19	10	0.9	1.625685	30.64769	20.124962	17.73632	13.758643	11.366273	7.540686	30.64769	20.124962	17.73632	13.758643	11.366273	7.540686	0.729707	0.457386	0.300616	0.191092	0.126292	0.082865	4.925508	401.07263	36.351559	18.755434	15.640712	16.233078	0.567234	0.325668	0.177926	0.096991	103.83334	0	0	0	3	0	0	0	42	44	18	18	3	3	1	1	33	-15	0.428571	-1.666667	0.166667	778.19788	1.780932	776.41693	92.800079	102.43847	94.147575	9.751966	12.653861	16.425537	0	0	35.550434	414.42993	28.171394	35.876671	43.034393	0	0	37.771442	88.436226	261.31158	200.34628	35.014828	0	23.571255	0	24.663788	488
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)F)Cc1ccccc1)C	BACE_490	1	null	7.69897	535.6264	1.1584	3	3	10	37	1	3	4	116.63	97.084999	133.9928	61.896	1	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	1	1	1	1	0	0	1	0	0	0	1	0	2	6	0	0	8	3	0	1	4	2	0	0	0	1	1	0	0	0	1	1	1	3	0	0	2	0	0	0	1	0	8.3965	12.287	0	0	29.566799	0.5927	0	1.0263	8.7609	4.4842	0	0	0	4.141	5.7574	0	0	0	3.0737	3.9594	17.042101	51.4492	0	0	34.265301	0	0	0	-2.7843	0	4.1983	2.0478	0	0	3.6959	0.1976	0	1.0263	2.1902	2.2421	0	0	0	4.141	5.7574	0	0	0	3.0737	3.9594	17.042101	17.1497	0	0	17.132601	0	0	0	-2.7843	0	196	543.02368	232	426.92307	65	25.659996	1.827161	2.000733	0.197411	4,328	6.498498	33.191322	27	2.83021	0.201895	21,541.738	163.3237	201.10233	81.666664	18,284	30,974.924	38.593132	14	18,750	53,618.383	233.94595	163	2,625	176	65.492706	6.501443	5.329867	902	425	11.486486	1.690285	21.200266	12.942714	10.127448	7.501068	5.114563	3.626967	0.57298	0.323568	0.174611	0.098698	0.053277	0.028785	3,613.8491	244.71735	4.775534	1,140	0.970703	9	4.888889	3.229167	2.865556	1.864722	1.315147	0.630244	0.600151	0.583133	0.385785	0.225	0.084291	0.049679	0.045485	0.030076	0.02156	0.011254	0.011768	0.010602	0.007419	0.489716	20,244	90.43792	163.3237	119.78909	21.277779	36	92	22	68	0	41	17	86	0	0	26	0	2	0	0	3,463.7798	3,560.123	3,461.8157	4,625.9707	4,836.7231	1.836311	1.789014	1.836916	1.398119	1.340811	14	7	1	1.469237	26.991911	18.422506	17.978384	14.656148	11.123464	9.114719	26.741911	17.601393	16.631424	13.538444	10.351586	8.080835	0.722754	0.440035	0.286749	0.178137	0.107829	0.066784	4.431394	369.19958	30.343451	13.362909	10.060994	10.958832	0.590251	0.338344	0.172835	0.103912	96.638885	0	0	1	2	1	0	0	37	40	19	24	4	-1	-0.25	-4	49	-25	0.513514	-2.631579	-0.052632	628.12183	13.409775	614.71204	62.846691	81.511475	113.07536	22.550739	6.659215	0	36.036945	0	0	305.44138	18.118513	17.938335	42.815945	33.175568	0	42.899986	41.086876	203.66588	148.16718	35.127117	0	15.87979	4.582838	24.663788	490
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C	BACE_491	1	null	7.69897	511.65619	2.4845	3	3	9	36	0	3	5	116.63	81.084999	133.3472	63.139	1	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	1	1	1	1	0	0	0	0	0	0	1	0	2	6	0	0	8	3	0	1	4	2	0	0	0	1	1	0	0	0	1	1	1	3	0	0	0	0	0	0	1	0	8.5883	15.5046	0	0	30.752899	5.4572	0	1.2493	9.5528	4.7119	0	0	0	5.2898	6.0501	0	0	0	3.1729	3.8743	17.4939	51.873901	0	0	0	0	0	0	-2.7094	0	4.2941	2.5841	0	0	3.8441	1.8191	0	1.2493	2.3882	2.3559	0	0	0	5.2898	6.0501	0	0	0	3.1729	3.8743	17.4939	17.2913	0	0	0	0	0	0	-2.7094	0	198	449.02368	238	397.92307	64	26.353144	1.92	2.079301	0.194798	3,955	6.277778	32.429398	30	2.673417	0.200217	2,715.9319	158.72192	193.4512	76.666664	17,372	25,554.77	35.333332	14	18,525	39,819.617	219.72223	154	2,366	149	48.641068	6.592347	5.270538	854	390	10.833333	1.537037	21.151443	13.339611	10.798091	8.189373	5.599182	3.989315	0.58754	0.33349	0.183018	0.103663	0.055992	0.030222	3,243.6157	296.83945	4.626126	3,420	1.000471	8.5	4.944445	3.076389	2.820555	1.864722	1.181361	0.642361	0.563886	0.460648	0.3215	0.2125	0.088294	0.048069	0.045493	0.030076	0.020023	0.011896	0.011057	0.009032	0.00684	0.476439	17,888	88.949669	158.72192	115.98194	18.777779	37	90	20	0	0	41	17	0	0	0	0	0	0	0	0	3,164.189	3,255.7429	3,164.6335	4,083.0212	4,213.9043	1.614902	1.571777	1.614674	1.259077	1.217887	13	7	0.857143	1.290984	25.699018	18.084303	17.67436	15.024504	11.416211	9.534326	25.449018	17.263189	16.327398	13.331883	10.644335	8.417108	0.706917	0.43158	0.276736	0.17542	0.106443	0.066802	4.475046	365.57047	28.043972	13.236393	9.58437	10.31114	0.595999	0.354372	0.183495	0.111308	82.138885	1	0	1	2	1	0	0	36	40	22	27	5	0	0	0	54	-27	0.611111	-2.454546	0	612.45929	6.230293	606.22894	61.439693	76.928642	113.07536	15.371257	9.30547	4.684363	4.298225	0	0	327.35626	18.118513	17.938335	6.779002	33.175568	0	53.205711	30.781153	229.79512	164.41399	17.478146	0.230159	15.87979	0	24.663788	491
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)CC	BACE_492	1	null	7.69897	525.6828	2.8333	3	3	10	37	0	3	5	116.63	82.584999	138.0952	64.973999	1	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	1	1	1	1	0	0	0	0	0	0	1	0	2	7	0	0	8	3	0	1	4	2	0	0	0	1	1	0	0	0	1	1	1	3	0	0	0	0	0	0	1	0	9.1425	17.937	0	0	31.1199	5.5116	0	1.3005	9.8243	4.8686	0	0	0	5.3156	6.1217	0	0	0	3.4507	3.9612	17.607401	53.181301	0	0	0	0	0	0	-2.6688	0	4.5712	2.5624	0	0	3.89	1.8372	0	1.3005	2.4561	2.4343	0	0	0	5.3156	6.1217	0	0	0	3.4507	3.9612	17.607401	17.7271	0	0	0	0	0	0	-2.6688	0	202	453.02368	243	404.92307	66	27.046291	1.922078	2.077117	0.192285	4,221	6.337838	33.099983	30	2.658004	0.196367	2,841.3333	165.55954	200.21469	78.666664	18,453	26,894.23	36.815193	14	19,604	41,374.383	228.16216	159	2,559	157	49.946827	6.680676	5.310468	879	403	10.891891	1.53981	21.858549	13.915732	10.956205	8.359417	6.01398	4.144116	0.590772	0.339408	0.182603	0.103203	0.057276	0.030471	3,470.9299	309.48291	4.638724	3,420	1.018224	8.5	4.944445	3.326389	2.820555	1.9725	1.317733	0.673611	0.563886	0.480648	0.3215	0.207317	0.086745	0.0504	0.042098	0.029886	0.020916	0.011818	0.010639	0.009069	0.00643	0.468888	19,214	91.952049	165.55954	119.12542	19.277779	37	90	20	0	0	41	17	0	0	0	0	0	0	0	0	3,385.4285	3,481.1633	3,385.9126	4,374.1987	4,519.3301	1.635231	1.591797	1.634998	1.271823	1.229186	13	7	0.857143	1.30847	26.406126	18.622307	17.85815	15.097656	12.379481	9.765147	26.156126	17.801193	16.553465	13.417418	11.352449	8.609102	0.706922	0.434175	0.275891	0.172018	0.108119	0.066224	4.519918	380.74686	29.008202	13.912779	9.823987	10.907695	0.590026	0.355085	0.192556	0.112446	83.638885	1	0	1	2	1	0	0	37	41	22	27	5	0	0	0	54	-27	0.594595	-2.454546	0	638.82349	6.230293	632.5932	65.889053	76.928642	113.07536	15.371257	9.30547	4.684363	4.298225	0	0	349.27115	18.118513	17.938335	6.779002	33.175568	0	63.511436	30.781153	245.85364	164.41399	17.478146	0.230159	15.87979	0	24.663788	492
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1	BACE_494	1	null	7.69897	405.4249	2.7806	5	0	4	30	0	1	4	93.699997	73.752998	110.4884	51.543999	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	3	0	0	0	9	0	0	2	7	0	1	0	1	0	0	0	1	2	1	0	0	1	1	0	1	0	0	0	0	0	11.298	0	0	0	26.7197	0	0	1.917	10.6548	0	-0.5452	0	9.3149	0	0	0	6.3598	10.5108	2.7398	0	0	16.4797	7.7918	0	17.382	0	0	0	0	0	3.766	0	0	0	2.9689	0	0	0.9585	1.5221	0	-0.5452	0	9.3149	0	0	0	6.3598	5.2554	2.7398	0	0	16.4797	7.7918	0	17.382	0	0	0	0	0	164	474	202	477	57	21.383331	1.865285	2.039649	0.216253	2,223	5.110345	27.377047	25	2.669043	0.194908	1,500.208	126.42202	149.31108	66	9,564	16,929	25.639999	12	9,818	30,307	148.2	97	1,536	122	40.852093	6.654885	2.686555	629	294	9.8	1.346667	16.756819	9.222009	7.050761	5.308385	3.597313	2.150726	0.558561	0.279455	0.143893	0.074766	0.039531	0.019914	1,698.8667	140.64131	3.113633	1,080	0.838364	7	5.333334	3.548611	2.197778	1.701945	1.315918	0.810835	0.398109	0.232816	0.11958	0.212121	0.108844	0.062256	0.03996	0.030944	0.025306	0.017252	0.010477	0.009313	0.009198	0.516472	8,300	74.157745	126.42202	91.124817	16.5	56	68	0	31	0	7	0	17	0	0	0	0	0	0	0	1,720.4822	1,721.9663	1,719.6683	2,061.9263	2,153.9211	2.049643	2.048143	2.050355	1.762073	1.699464	13	7	0.857143	1.59823	21.465891	14.379083	13.146364	12.114411	9.667663	6.740963	21.465891	14.379083	13.146364	12.114411	9.667663	6.540978	0.71553	0.43573	0.268293	0.170626	0.106238	0.063505	3.817398	291.69275	23.111227	9.43315	6.487137	7.267056	0.594387	0.37662	0.20334	0.11271	73.75	0	0	1	3	0	0	0	30	33	23	23	4	4	1	1	42	-19	0.766667	-1.652174	0.173913	458.37259	0	458.37259	48.332359	45.37352	97.160233	31.595757	21.558237	24.009155	0	0	17.775217	172.56812	9.751966	30.791382	46.36557	0.447259	0	25.739992	43.699444	116.51247	124.03477	49.777847	3.271739	7.98017	0	0	494
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1	BACE_495	1	null	7.69897	404.4368	3.7927	4	0	4	30	0	1	4	80.809998	72.752998	112.6499	52.797001	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	3	0	0	0	10	0	0	2	7	0	1	0	1	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	11.4014	0	0	0	32.175999	0	0	2.0427	11.0491	0	-0.4504	0	9.3757	0	0	0	6.4483	4.9573	2.7967	0	0	16.5867	7.8295	0	16.732599	0	0	0	0	0	3.8005	0	0	0	3.2176	0	0	1.0213	1.5784	0	-0.4504	0	9.3757	0	0	0	6.4483	4.9573	2.7967	0	0	16.5867	7.8295	0	16.732599	0	0	0	0	0	164	458	202	467	57	21.383331	1.865285	2.039649	0.216253	2,240	5.149426	27.410603	25	2.681194	0.196763	1,240.1544	126.13352	149.55258	65.5	9,636	16,737	25.533333	12	9,894	29,413	149.33333	98	1,540	122	37.898289	6.43276	2.620476	631	295	9.833333	1.377778	16.886955	9.382343	7.151559	5.40311	3.700736	2.18903	0.562899	0.284313	0.14595	0.0761	0.040667	0.020651	1,727.2	142.98689	3.288811	1,080	0.85294	7	5.333334	3.673611	2.055556	1.535278	1.185397	0.745713	0.466396	0.227191	0.131925	0.212121	0.108844	0.064449	0.037374	0.028431	0.023708	0.016571	0.011959	0.008414	0.009423	0.511872	8,446	74.027641	126.13352	90.578941	16.25	30	49	0	26	0	7	0	19	0	0	0	0	0	0	0	1,744.625	1,745.9795	1,743.7919	2,056.9697	2,140.9211	2.020071	2.018765	2.020737	1.76278	1.706128	13	7	0.857143	1.584285	21.465891	14.379083	13.146364	12.099119	9.75316	6.695549	21.465891	14.379083	13.146364	12.099119	9.75316	6.495565	0.71553	0.43573	0.268293	0.17041	0.107178	0.064313	3.821542	290.96863	23.111227	9.43315	6.487137	7.267056	0.594387	0.378562	0.205171	0.110707	72.75	0	0	1	3	0	0	0	30	33	23	23	4	4	1	1	42	-19	0.766667	-1.652174	0.173913	463.5892	0	463.5892	48.332359	71.11351	66.194153	20.673861	21.558237	22.840405	0	0	8.022072	204.85458	9.751966	30.791382	19.148586	18.222477	0	42.899986	54.235767	103.63425	145.55908	20.071724	3.271739	16.002243	0	0	495
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cc1)C([NH3+])(Cc1ccccc1)C)C	BACE_496	1	null	7.69897	550.66412	3.6757	3	2	9	39	0	3	4	115.64	96.002998	146.0963	71.130997	1	1	0	0	1	1	0	1	1	0	1	1	0	0	1	0	0	0	1	0	0	1	0	1	1	0	0	0	1	0	4	1	0	0	14	1	0	1	8	0	1	1	0	0	1	0	0	0	1	0	0	3	0	1	1	0	0	0	1	0	16.163799	2.6309	0	0	49.092701	1.1119	0	0.9229	15.3105	0	1.0953	8.5079	0	0	5.3748	0	0	0	2.9724	0	0	49.596802	0	9.0329	16.442301	0	0	0	-2.8324	0	4.041	2.6309	0	0	3.5066	1.1119	0	0.9229	1.9138	0	1.0953	8.5079	0	0	5.3748	0	0	0	2.9724	0	0	16.532301	0	9.0329	16.442301	0	0	0	-2.8324	0	208	541.02368	242	477.76923	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	83.666664	22,463	36,637.23	49.086128	15	23,197	61,285.383	272.35898	187	3,329	216	54.166897	6.28637	5.308789	1,175	555	14.230769	2.106509	22.739746	13.163006	10.869772	7.122471	4.366154	2.577504	0.58307	0.313405	0.175319	0.093717	0.049058	0.024784	4,428	285.02756	5.181309	1,080	0.940215	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	123.44331	21.277779	22	68	16	32	0	36	14	46	0	0	12	0	0	0	0	4,056.3779	4,163.5586	4,055.6448	5,321.9263	5,504.0337	1.824259	1.780955	1.824394	1.400377	1.35372	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	95.555557	0	0	1	3	0	0	0	39	42	23	23	4	4	1	1	42	-19	0.589744	-1.652174	0.173913	652.33875	7.06141	645.27734	59.474869	114.81374	106.45677	8.761539	9.606385	10.364537	10.053858	0	17.775217	315.03183	15.822949	17.938335	24.554218	33.175568	0	60.059982	85.963943	179.20445	170.46848	20.62816	-0.164498	7.691464	0	36.995682	496
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(cc1)C(F)(F)F)C	BACE_497	1	null	7.69897	675.78131	4.5083	4	4	14	47	0	4	4	140.8	126.668	171.868	78.296997	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	0	0	1	0	0	0	1	0	2	7	0	0	13	4	0	2	5	0	1	0	0	1	2	0	0	0	1	0	1	4	0	0	3	0	0	0	1	0	7.9215	21.419001	0	0	41.912601	5.9225	0	2.8749	7.0825	0	-4.1039	0	0	5.0017	12.283	0	0	0	2.478	0	18.073299	69.804497	0	0	46.423401	0	0	0	-3.3061	0	3.9608	3.0599	0	0	3.224	1.4806	0	1.4374	1.4165	0	-4.1039	0	0	5.0017	6.1415	0	0	0	2.478	0	18.073299	17.451099	0	0	15.4745	0	0	0	-3.3061	0	242	693.02368	277	556.76923	73	31.898321	1.807692	1.971289	0.177058	9,244	8.551341	41.102272	30	3.461936	0.211768	962,179.69	218.19807	279.80875	104.16666	38,729	66,008.844	67.74649	16	39,942	113,996	393.36169	274	5,610	307	91.447052	6.553075	5.833719	1,660	791	16.829786	2.47895	26.710472	16.339548	12.733248	8.676388	6.05518	3.238831	0.568308	0.326791	0.179342	0.102075	0.058223	0.030846	8,204.667	440.95401	7.200954	1,296	0.980373	12	6	3.875	2.786667	1.979167	1.523265	1.100694	0.772991	0.6525	0.532803	0.24	0.084507	0.053082	0.037658	0.025703	0.02031	0.014874	0.010171	0.009321	0.007611	0.495627	57,027	113.31119	218.19807	148.98402	27.527779	40	134	30	150	0	84	30	177	0	0	21	0	6	0	0	7,629.6162	7,767.7119	7,626.1475	10,169.986	10,725.745	1.639057	1.610969	1.639493	1.239287	1.176951	22	11	1	1.355282	34.441658	23.11272	22.867727	16.626806	13.428136	8.604536	34.191658	22.218384	21.518047	15.891104	12.562008	8.006201	0.727482	0.444368	0.303071	0.186954	0.120789	0.07625	5.291543	481.40018	40.099434	18.706108	16.927139	15.959666	0.591717	0.325939	0.161839	0.087776	126.22222	0	0	0	4	0	0	0	47	50	24	24	4	4	1	1	44	-20	0.510638	-1.666667	0.166667	811.06476	1.780932	809.28381	69.868912	128.40863	138.26758	0	60.827915	9.368727	0	0	0	404.323	18.41943	42.655674	6.779002	87.850845	-0.87756	64.828072	86.075012	232.08513	184.26746	38.471451	0.55013	15.87979	7.98017	26.100143	497
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C\C1CC1	BACE_499	1	null	7.69897	415.40829	5.3833	3	0	6	30	1	1	4	67.919998	80.584999	103.3275	47.027	1	1	0	1	1	1	0	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	1	1	0	1	8	2	0	3	4	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	3	0	0	0	0	0	3.5573	2.8928	0	3.4322	24.275801	-0.3725	0	2.5662	5.7283	0	-0.6469	0	9.205401	0	0	0	6.2123	0	2.6531	0	0	16.259199	5.9437	0	47.982498	0	0	0	0	0	3.5573	2.8928	0	3.4322	3.0345	-0.1863	0	0.8554	1.4321	0	-0.6469	0	9.205401	0	0	0	6.2123	0	2.6531	0	0	16.259199	5.9437	0	15.9942	0	0	0	0	0	164	514	199	466	52	21.383331	1.865285	2.039649	0.216253	2,382	5.475862	27.831789	25	2.817856	0.211682	1,577.0435	122.65524	151.24837	68	10,271	19,140	30.493334	12	10,605	36,204	158.8	103	1,674	132	52.219303	6.662673	4.295711	671	313	10.433333	1.72	16.187235	9.480924	7.380302	5.417042	3.717246	2.330746	0.539574	0.287301	0.150618	0.080851	0.043224	0.022629	1,904.2	157.63991	3.526744	540	0.861902	8	4.722222	3.263889	2.122222	1.403611	0.988617	0.709219	0.384992	0.370332	0.113058	0.242424	0.102657	0.062767	0.0393	0.026483	0.021969	0.018185	0.010694	0.011573	0.005384	0.536053	9,670	71.870132	122.65524	91.127937	17.5	6	30	0	75	0	7	0	39	0	0	0	0	26	0	0	1,866.4822	1,869.0735	1,863.714	2,387.5955	2,533.5068	1.901338	1.899257	1.90331	1.550762	1.478123	14	7	1	1.497904	21.465891	14.307405	13.568742	11.384845	9.2186	6.656378	21.465891	14.307405	13.568742	10.80993	9.2186	6.37306	0.71553	0.433558	0.276913	0.168905	0.107193	0.065702	3.958758	282.27505	22.997616	10.626605	7.731903	8.146219	0.597284	0.356489	0.194902	0.110263	82.083336	1	0	1	2	0	0	0	30	33	20	20	4	4	1	1	36	-16	0.666667	-1.6	0.2	453.72604	4.449362	449.2767	28.375362	77.099571	56.947674	14.201327	53.393822	5.065188	0	0	17.775217	200.8679	0	40.543346	27.482035	36.484203	0	42.899986	38.239189	121.97427	91.162437	36.71793	3.271739	7.98017	0	6.970751	499
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\COC	BACE_500	1	null	7.69897	401.40649	3.4429	4	0	7	29	1	1	3	77.150002	77.084999	105.2898	46.694	1	1	0	1	1	1	0	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	1	0	2	8	1	0	2	4	0	1	0	1	0	0	0	1	0	1	0	0	1	2	0	2	0	0	0	0	0	7.3226	2.0056	0	7.3589	25.5306	-2.2706	0	1.9131	6.6999	0	-0.5062	0	9.2546	0	0	0	6.3034	0	2.7248	0	0	16.3111	13.7792	0	29.7542	0	0	0	0	0	3.6613	2.0056	0	3.6795	3.1913	-2.2706	0	0.9565	1.675	0	-0.5062	0	9.2546	0	0	0	6.3034	0	2.7248	0	0	16.3111	6.8896	0	14.8771	0	0	0	0	0	150	482	179	430	49	19.879253	1.82199	1.984747	0.224285	2,230	5.492611	27.135094	20	2.805368	0.220811	1,369.9219	114.95968	145.19191	65.5	9,217	17,571	30.846611	10	9,102	32,505	153.79311	99	1,589	148	41.986469	6.215013	4.265472	661	320	11.034483	1.633769	16.01041	8.830617	6.430637	4.614904	3.109491	1.902745	0.552083	0.284859	0.146151	0.076915	0.040383	0.020682	1,799.3334	104.23069	3.508567	180	0.854576	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.399613	0.305324	0.143967	0.225806	0.090909	0.063492	0.038444	0.025844	0.022042	0.017107	0.012891	0.010528	0.006856	0.507064	9,152	67.588287	114.95968	88.899086	17.25	6	57	0	54	0	28	0	50	0	0	0	0	2	0	0	1,732.8334	1,734.9012	1,731.184	2,283.97	2,424.2446	2.214149	2.212015	2.215573	1.758137	1.673381	15	8	0.875	1.731767	21.018297	13.879083	12.514108	10.379917	8.376405	6.028976	21.018297	13.879083	12.514108	10.379917	8.376405	5.828992	0.724769	0.447712	0.284412	0.172999	0.108784	0.067	3.823441	259.05511	23.54348	10.463674	7.816867	8.494871	0.577485	0.338732	0.187455	0.107387	77.083336	0	0	1	2	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	471.65625	0	471.65625	44.863911	79.99939	66.951912	9.751966	53.393822	5.065188	0	0	0	211.63005	10.004236	40.543346	9.706819	36.484203	0	60.357277	24.810053	77.234436	163.26404	31.029167	3.271739	7.98017	0	6.970751	500
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCOC	BACE_501	1	null	7.69897	415.43311	3.7641	4	0	8	30	1	1	3	77.150002	78.584999	110.0444	48.528999	1	1	0	1	1	1	0	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	2	0	2	8	1	0	2	4	0	1	0	1	0	0	0	1	0	1	0	0	1	2	0	2	0	0	0	0	0	7.4752	4.874	0	7.8449	25.9489	-2.2596	0	1.9745	6.9072	0	-0.4766	0	9.3183	0	0	0	6.3694	0	2.7593	0	0	16.447599	14.071	0	29.908899	0	0	0	0	0	3.7376	2.437	0	3.9224	3.2436	-2.2596	0	0.9872	1.7268	0	-0.4766	0	9.3183	0	0	0	6.3694	0	2.7593	0	0	16.447599	7.0355	0	14.9544	0	0	0	0	0	154	486	183	434	50	20.572401	1.827411	1.985254	0.220474	2,506	5.76092	28.076057	20	2.960873	0.224865	1,669.2837	119.59551	152.64833	67.5	10,331	19,320	34.484444	10	10,213	35,038	167.06667	108	1,772	168	42.30851	6.257338	4.264539	731	354	11.8	1.786667	16.717518	9.330617	6.75677	4.840654	3.234379	1.997364	0.557251	0.291582	0.15015	0.079355	0.041466	0.021477	2,047.2	114.7608	3.871146	180	0.874745	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.411958	0.320949	0.160496	0.21875	0.088889	0.062222	0.037691	0.025338	0.021529	0.016156	0.012484	0.010353	0.006687	0.493412	10,821	69.699142	119.59551	91.899086	17.75	6	60	0	54	0	30	0	52	0	0	0	0	2	0	0	1,968.3988	1,970.5428	1,966.6913	2,540.3694	2,685.9067	2.155902	2.153988	2.157177	1.741151	1.662562	16	8	1	1.699988	21.725405	14.379083	12.867661	10.629917	8.553182	6.163477	21.725405	14.379083	12.867661	10.629917	8.553182	5.963493	0.72418	0.449346	0.285948	0.174261	0.109656	0.067767	3.934922	268.69971	24.523317	11.146543	8.399091	9.111673	0.574903	0.335775	0.184944	0.104995	78.583336	0	0	1	2	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	498.02048	0	498.02048	49.313274	79.99939	66.951912	9.751966	53.393822	5.065188	0	0	0	233.54494	10.004236	40.543346	9.706819	36.484203	0	60.357277	28.974377	105.9866	156.71181	31.029167	3.271739	7.98017	0	6.970751	501
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC	BACE_502	1	null	7.69897	369.36469	4.2477	3	0	5	27	1	1	3	67.919998	73.084999	89.759003	43.379002	1	0	0	0	1	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	0	0	0	8	1	2	2	4	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	2	0	0	0	0	0	7.1084	0	0	0	24.2507	-2.2931	8.4325	1.7585	5.9509	0	-0.5841	0	9.0902	0	0	0	6.1222	0	2.638	0	0	15.939	5.877	0	29.378099	0	0	0	0	0	3.5542	0	0	0	3.0313	-2.2931	4.2162	0.8793	1.4877	0	-0.5841	0	9.0902	0	0	0	6.1222	0	2.638	0	0	15.939	5.877	0	14.6891	0	0	0	0	0	142	456	171	421	47	18.492958	1.810056	1.983622	0.23254	1,764	5.025641	25.29792	20	2.666719	0.215679	938.99518	105.41835	130.84541	60.5	7,345	14,215	25.061728	10	7,248	26,612	130.66667	84	1,260	111	39.889408	6.114501	4.262018	545	263	9.740741	1.434842	14.740355	8.103437	5.903268	4.286993	2.92802	1.767025	0.545939	0.279429	0.140554	0.073914	0.03904	0.019854	1,389.6	86.250343	3.02202	180	0.838287	7	4	3.111111	1.922222	1.292222	0.905351	0.53823	0.354513	0.220633	0.082645	0.241379	0.095238	0.066194	0.040046	0.027494	0.023825	0.017941	0.013635	0.010506	0.006887	0.536259	6,613	63.206039	105.41835	81.691978	15.75	6	30	0	54	0	7	0	22	0	0	0	0	2	0	0	1,358.369	1,360.17	1,356.781	1,776.4021	1,887.8044	2.288524	2.286097	2.290313	1.826097	1.736818	13	7	0.857143	1.778414	19.604084	12.879083	11.807001	9.860914	8.101641	5.757308	19.604084	12.879083	11.807001	9.860914	8.101641	5.557324	0.726077	0.444106	0.281119	0.170016	0.108022	0.066159	3.611565	239.00121	21.587862	9.135336	6.716441	7.304162	0.583225	0.347716	0.196904	0.111674	73.083336	0	0	1	2	0	0	0	27	29	17	17	3	3	1	1	31	-14	0.62963	-1.647059	0.176471	418.12842	28.375778	389.75262	34.759808	62.533512	56.947674	9.751966	52.503624	5.065188	0	28.375778	0	168.19086	0	40.543346	9.706819	50.821964	0	51.479984	33.061626	78.062386	105.20045	31.029167	3.271739	7.98017	0	6.970751	502
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1	BACE_504	1	null	7.69897	395.40201	5.5961	3	0	5	29	1	1	4	67.919998	73.917999	94.360001	46.275002	1	1	0	0	1	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	1	1	0	0	8	2	2	2	4	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	2	0	0	0	0	0	3.5922	2.9514	0	0	24.967501	-0.2935	9.4379	1.8654	6.3031	0	-0.5322	0	9.1956	0	0	0	6.2341	0	2.6973	0	0	16.163601	5.9442	0	29.621599	0	0	0	0	0	3.5922	2.9514	0	0	3.1209	-0.1467	4.719	0.9327	1.5758	0	-0.5322	0	9.1956	0	0	0	6.2341	0	2.6973	0	0	16.163601	5.9442	0	14.8108	0	0	0	0	0	158	472	191	445	49	20.977865	1.901639	2.061378	0.218333	2,203	5.426108	27.158058	24	2.791907	0.217594	825.05634	116.07227	144.88458	64.5	9,557	17,311	29.781214	11	9,916	31,828	151.93103	98	1,564	125	41.793995	6.232731	4.259773	648	301	10.379311	1.712247	15.731919	9.208609	7.071879	5.157538	3.504619	2.172616	0.54248	0.287769	0.150466	0.080587	0.042739	0.021946	1,754	149.97395	3.460418	540	0.863307	7.5	4.277778	3.083333	1.957222	1.285556	0.866168	0.543403	0.372646	0.334707	0.113058	0.234375	0.097222	0.062925	0.039144	0.025207	0.020623	0.015982	0.011645	0.010797	0.005653	0.517921	8,906	68.656403	116.07227	87.797806	16.25	6	30	0	54	0	7	0	22	0	0	0	0	2	0	0	1,709.6666	1,711.6111	1,707.9579	2,162.1487	2,282.6279	1.887121	1.885403	1.88838	1.550889	1.483875	14	7	1	1.47338	20.595648	13.896721	13.039051	10.926193	8.807025	6.479827	20.595648	13.896721	13.039051	10.351278	8.807025	6.196509	0.710195	0.434273	0.277427	0.169693	0.107403	0.066629	3.939417	267.19385	22.089745	10.463674	7.816867	7.97034	0.593577	0.351779	0.19347	0.110927	75.416664	1	0	1	2	0	0	0	29	32	20	20	4	4	1	1	36	-16	0.689655	-1.6	0.2	437.22928	32.825138	404.40414	27.496445	62.533512	56.947674	14.201327	52.503624	5.065188	0	28.375778	0	190.10574	0	40.543346	9.706819	36.484203	14.038015	34.319988	45.940269	101.44462	105.50021	31.029167	3.271739	7.98017	0	6.970751	504
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCOC	BACE_505	1	null	7.69897	399.39069	3.5655	4	0	6	29	1	1	3	77.150002	78.084999	96.328499	45.851002	1	1	0	0	1	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	1	0	0	8	1	2	2	4	0	1	0	1	0	0	0	1	0	1	0	0	1	2	0	2	0	0	0	0	0	7.0772	1.5646	0	0	24.364599	-2.2954	8.565	1.7643	5.94	0	-0.6003	0	9.1512	0	0	0	6.1712	0	2.6508	0	0	16.0973	13.2713	0	29.5651	0	0	0	0	0	3.5386	1.5646	0	0	3.0456	-2.2954	4.2825	0.8821	1.485	0	-0.6003	0	9.1512	0	0	0	6.1712	0	2.6508	0	0	16.0973	6.6356	0	14.7825	0	0	0	0	0	150	496	179	443	49	19.879253	1.82199	1.984747	0.224285	2,230	5.492611	27.135094	20	2.805368	0.220811	1,369.9219	114.95968	145.19191	65.5	9,217	17,907	30.846611	10	9,102	33,842	153.79311	99	1,589	148	43.303345	6.196996	4.273077	661	320	11.034483	1.633769	15.85571	8.653914	6.263057	4.466888	2.993997	1.822003	0.546749	0.279159	0.142342	0.074448	0.038883	0.019804	1,799.3334	104.23069	3.508567	180	0.837475	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.399613	0.305324	0.143967	0.225806	0.090909	0.063492	0.038444	0.025844	0.022042	0.017107	0.012891	0.010528	0.006856	0.507064	9,152	67.588287	114.95968	88.899086	17.25	6	57	0	54	0	28	0	50	0	0	0	0	2	0	0	1,716.1666	1,718.2345	1,714.5173	2,267.3035	2,407.5781	2.2325	2.230335	2.233945	1.770041	1.684239	15	8	0.875	1.731767	21.018297	13.879083	12.514108	10.379917	8.376405	6.028976	21.018297	13.879083	12.514108	10.379917	8.376405	5.828992	0.724769	0.447712	0.284412	0.172999	0.108784	0.067	3.823441	259.05511	23.54348	10.463674	7.816867	8.494871	0.577485	0.338732	0.187455	0.107387	78.083336	0	0	1	2	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	459.27271	28.375778	430.89694	43.984993	62.533512	66.951912	9.751966	52.503624	5.065188	0	28.375778	0	190.10574	10.004236	40.543346	9.706819	36.484203	14.337763	51.479984	23.919859	57.883694	165.66098	31.029167	3.271739	7.98017	0	6.970751	505
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCOC	BACE_506	1	null	7.69897	413.41721	3.8867	4	0	7	30	1	1	3	77.150002	79.584999	101.0959	47.686001	1	1	0	0	1	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	2	0	0	8	1	2	2	4	0	1	0	1	0	0	0	1	0	1	0	0	1	2	0	2	0	0	0	0	0	7.2863	4.1925	0	0	24.7829	-2.2844	9.1579	1.8257	6.1472	0	-0.5707	0	9.2149	0	0	0	6.2372	0	2.6853	0	0	16.2337	13.7202	0	29.7197	0	0	0	0	0	3.6431	2.0962	0	0	3.0979	-2.2844	4.579	0.9128	1.5368	0	-0.5707	0	9.2149	0	0	0	6.2372	0	2.6853	0	0	16.2337	6.8601	0	14.8599	0	0	0	0	0	154	500	183	447	50	20.572401	1.827411	1.985254	0.220474	2,506	5.76092	28.076057	20	2.960873	0.224865	1,669.2837	119.59551	152.64833	67.5	10,331	19,665	34.484444	10	10,213	36,399	167.06667	108	1,772	168	44.151218	6.239322	4.272143	731	354	11.8	1.786667	16.562817	9.153914	6.572844	4.681567	3.101337	1.892967	0.552094	0.28606	0.146063	0.076747	0.039761	0.020354	2,047.2	114.7608	3.871146	180	0.858179	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.411958	0.320949	0.160496	0.21875	0.088889	0.062222	0.037691	0.025338	0.021529	0.016156	0.012484	0.010353	0.006687	0.493412	10,821	69.699142	119.59551	91.899086	17.75	6	60	0	54	0	30	0	52	0	0	0	0	2	0	0	1,947.5654	1,949.7096	1,945.8579	2,519.5359	2,665.0732	2.176196	2.17425	2.177493	1.754823	1.675117	16	8	1	1.699988	21.725405	14.379083	12.867661	10.629917	8.553182	6.163477	21.725405	14.379083	12.867661	10.629917	8.553182	5.963493	0.72418	0.449346	0.285948	0.174261	0.109656	0.067767	3.934922	268.69971	24.523317	11.146543	8.399091	9.111673	0.574903	0.335775	0.184944	0.104995	79.583336	0	0	1	2	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	485.63696	28.375778	457.2612	48.434357	62.533512	66.951912	9.751966	52.503624	5.065188	0	28.375778	0	212.02063	10.004236	40.543346	9.706819	50.821964	0	51.479984	23.919859	83.083984	166.82494	31.029167	3.271739	7.98017	0	6.970751	506
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C[C@H](O)C	BACE_507	1	null	7.69897	399.39069	3.5345	4	1	5	29	2	2	3	88.150002	80.417999	96.415901	45.851002	1	0	0	0	1	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	1	1	1	0	1	0	0	0	0	0	2	0	0	0	8	2	2	2	4	0	1	0	1	0	0	0	1	0	1	0	1	1	1	0	2	0	0	0	0	0	7.2059	0	0	0	24.134701	-1.9516	8.3095	1.7202	5.785	0	-0.6337	0	9.1419	0	0	0	6.1538	0	2.6323	0	13.507	16.0986	5.9057	0	29.563801	0	0	0	0	0	3.603	0	0	0	3.0168	-0.9758	4.1547	0.8601	1.4463	0	-0.6337	0	9.1419	0	0	0	6.1538	0	2.6323	0	13.507	16.0986	5.9057	0	14.7819	0	0	0	0	0	152	490	181	447	49	19.591572	1.784615	1.965156	0.225926	2,204	5.428571	27.047754	21	2.791907	0.217615	2,628.5833	115.57227	144.89366	65.5	9,109	17,759	29.862068	11	8,986	33,642	152	98	1,566	125	46.373878	6.182731	4.285284	620	301	10.379311	1.712247	15.764919	8.727661	6.473579	4.443049	2.971459	1.854764	0.543618	0.281537	0.143857	0.074051	0.03859	0.019944	1,773.3334	102.72457	3.460418	180	0.844612	8	4.222222	3.111111	2.082222	1.347778	0.9478	0.625035	0.453279	0.390015	0.099174	0.258065	0.093827	0.063492	0.041644	0.026427	0.022567	0.018383	0.014165	0.012581	0.004959	0.551151	8,908	67.989731	115.57227	87.404381	17.25	6	57	0	54	0	28	0	50	0	0	0	0	2	0	0	1,703.6666	1,705.6532	1,701.9781	2,189.8357	2,317.0742	2.247295	2.245184	2.248794	1.821228	1.738531	14	7	1	1.748774	21.181435	13.734925	12.989523	10.316257	8.262428	6.117899	21.181435	13.734925	12.989523	10.316257	8.262428	5.917914	0.730394	0.443062	0.288656	0.171938	0.107304	0.067249	3.782175	260.80688	23.54348	10.002596	7.816867	8.120549	0.589554	0.335304	0.182498	0.10776	80.416664	0	0	1	2	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	454.89359	28.375778	426.51782	35.740719	79.172012	65.136002	9.751966	52.503624	5.065188	0	28.375778	0	179.1483	16.638498	40.543346	9.706819	36.484203	14.337763	51.479984	34.225582	78.062386	116.1579	30.846125	3.271739	16.168497	0	6.970751	507
Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1	BACE_510	1	null	7.69897	427.41901	6.2878	3	0	5	31	1	1	4	67.919998	83.251999	99.617599	48.019001	1	1	0	0	1	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	1	0	0	6	2	2	2	6	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	3	0	0	0	0	0	7.2321	2.8129	0	0	17.444599	-0.4887	8.7774	1.6996	7.3751	0	-0.6961	0	9.2257	0	0	0	6.2215	0	2.6413	0	0	16.341999	6.2134	0	47.581299	0	0	0	0	0	3.6161	2.8129	0	0	2.9074	-0.2444	4.3887	0.8498	1.2292	0	-0.6961	0	9.2257	0	0	0	6.2215	0	2.6413	0	0	16.341999	6.2134	0	15.8604	0	0	0	0	0	170	536	207	491	55	21.788795	1.832512	2.019529	0.214232	2,561	5.507527	28.505104	26	2.827869	0.205233	5,878.3779	129.39737	157.53296	70	10,993	20,525	31.438086	13	11,310	38,870	165.2258	107	1,805	133	54.631111	6.397696	4.309148	692	324	10.451612	1.685744	16.955183	9.730924	7.641599	5.56316	3.74824	2.39972	0.546941	0.286204	0.149835	0.079474	0.042115	0.021619	2,037.7333	163.4964	3.423919	540	0.858611	8.5	5.388889	3.458333	2.481667	1.681111	1.271066	0.756094	0.454782	0.370332	0.147336	0.25	0.112269	0.062879	0.045121	0.028985	0.024444	0.017584	0.011968	0.010892	0.006697	0.56414	10,388	75.09481	129.39737	93.592041	18	6	30	0	75	0	7	0	39	0	0	0	0	26	0	0	1,987.2976	1,989.9805	1,984.4347	2,527.408	2,678.5784	1.960759	1.958665	1.962743	1.606819	1.533208	14	7	1	1.529209	22.336134	14.718088	14.086527	11.938025	9.350362	7.263215	22.336134	14.718088	14.086527	11.36311	9.350362	6.979897	0.72052	0.432885	0.276206	0.169599	0.10506	0.066475	3.98872	297.62579	23.964182	10.833533	7.681561	8.374734	0.601826	0.360686	0.191518	0.113024	84.75	1	0	1	2	0	0	0	31	34	20	20	4	4	1	1	36	-16	0.645161	-1.6	0.2	467.53964	32.825138	434.71451	37.517132	45.37352	56.947674	14.201327	55.149879	10.745362	0	28.375778	17.775217	201.45375	0	40.543346	27.482035	36.484203	14.038015	25.739992	50.027214	134.31694	83.975891	36.709339	3.271739	7.98017	0	6.970751	510
Fc1ccc(cc1C#CCF)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1	BACE_511	1	null	7.69897	419.37219	4.7887	3	0	5	30	1	1	3	67.919998	89.918999	95.142799	45.032001	1	1	0	0	1	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	1	0	0	6	1	2	2	6	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	4	0	0	0	0	0	7.0273	0.023	0	0	16.250799	-2.3319	6.5636	1.4279	6.0174	0	-0.8628	0	9.0592	0	0	0	6.0187	0	2.5081	0	0	16.043501	6.1023	0	61.871399	0	0	0	0	0	3.5137	0.023	0	0	2.7085	-2.3319	3.2818	0.714	1.0029	0	-0.8628	0	9.0592	0	0	0	6.0187	0	2.5081	0	0	16.043501	6.1023	0	15.4679	0	0	0	0	0	158	572	191	485	54	19.997036	1.756098	1.947542	0.223623	2,324	5.342529	27.582859	22	2.817856	0.205513	6,604.3564	123.31284	150.51514	69.5	9,561	20,043	29.391111	12	9,385	40,919	154.93333	100	1,648	136	60.277454	6.213152	4.342447	637	310	10.333333	1.6	16.048691	8.746567	6.533395	4.722819	3.161518	2.017582	0.534956	0.27333	0.139008	0.072659	0.038091	0.019588	1,850.0333	103.70815	3.216342	180	0.819991	8	5.111111	3.486111	2.526667	1.681111	1.275102	0.778699	0.461341	0.340949	0.1156	0.25	0.108747	0.064558	0.04679	0.03002	0.026022	0.018993	0.013181	0.011757	0.006422	0.570068	9,154	71.806862	123.31284	91.546867	18.75	6	30	0	102	0	7	0	60	0	0	0	0	60	0	0	1,787.8154	1,790.9819	1,784.0483	2,360.3354	2,527.1404	2.356852	2.353626	2.360319	1.873725	1.772877	14	7	1	1.827088	22.051678	14.20045	13.208029	11.141747	8.724669	6.774864	22.051678	14.20045	13.208029	11.141747	8.724669	6.57488	0.735056	0.443764	0.281022	0.171412	0.105116	0.067091	3.772334	278.8045	24.407978	10.139339	7.137631	8.249359	0.589665	0.352911	0.190281	0.114685	89.916664	0	0	1	2	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	452.63834	28.375778	424.26257	41.919048	45.37352	56.947674	9.751966	55.149879	10.745362	0	28.375778	17.775217	186.5999	0	40.543346	45.500507	36.484203	14.038015	25.739992	43.699444	79.529739	105.89078	42.989666	3.271739	7.98017	0	6.970751	511
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_513	1	null	7.69897	622.76489	4.7908	4	3	16	45	0	4	4	95.480003	108.001	169.52921	77.505997	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	3	8	0	0	12	5	0	2	6	0	0	0	0	1	1	0	0	0	1	0	1	2	1	0	2	0	0	0	0	0	14.0455	22.0459	0	0	43.586601	7.8453	0	3.6641	10.9471	0	0	0	0	5.0607	6.4537	0	0	0	4.3505	0	18.318501	39.448898	8.1487	0	36.2127	0	0	0	0	0	4.6818	2.7557	0	0	3.6322	1.5691	0	1.8321	1.8245	0	0	0	0	5.0607	6.4537	0	0	0	4.3505	0	18.318501	19.7244	8.1487	0	18.1063	0	0	0	0	0	226	597	258	539	66	31.322958	1.862069	2.005846	0.178677	7,764	7.842424	39.311901	26	3.217304	0.198309	42,805.301	205.82892	261.97354	98.5	32,551	52,302	61.223705	14	33,535	85,648	345.06668	228	5,268	277	67.136864	7.04234	2.394677	1,329	633	14.066667	2.02963	26.424259	15.849625	12.431131	8.427274	5.90794	3.749579	0.587206	0.330201	0.191248	0.105341	0.060907	0.036404	7,060.8667	395.81415	5.563164	1,080	0.990602	10	4.222222	3.444444	2.311667	1.705556	1.183674	0.988768	0.766471	0.570949	0.520051	0.208333	0.064957	0.052189	0.035025	0.024718	0.01644	0.012058	0.009235	0.007227	0.006501	0.430182	42,426	107.03413	205.82892	135.75375	25.25	14	65	0	46	0	51	0	78	0	0	0	0	4	0	0	6,821.4048	6,829.6055	6,819.4434	8,614.3301	9,110.332	1.617806	1.615904	1.618089	1.2864	1.218176	18	9	1	1.429813	32.346359	21.621433	19.442528	15.109797	12.210431	8.132768	32.346359	21.621433	19.442528	15.109797	12.210431	7.830018	0.718808	0.450447	0.299116	0.188872	0.125881	0.079898	5.18554	453.94684	37.696796	19.168756	17.734291	16.057795	0.574392	0.323026	0.173664	0.09384	108	0	0	1	3	0	0	0	45	48	23	23	4	4	1	1	42	-19	0.511111	-1.652174	0.173913	824.0119	1.780932	822.23102	82.152641	119.59846	94.724991	9.751966	7.938765	16.425537	0	0	35.550434	457.86914	28.171394	42.655674	36.25539	0	0	80.671432	59.882233	259.40051	233.14801	35.014828	0	24.148668	0	24.663788	513
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)(C)C)N	BACE_514	1	null	7.69897	417.50681	2.0713	5	0	6	31	0	1	4	102.29	68.501999	120.7246	53.936001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	1	1	1	1	0	1	0	0	0	0	0	0	0	0	4	2	0	0	9	0	0	2	4	0	2	0	1	0	0	0	1	3	1	1	0	1	0	0	0	0	0	0	0	0	19.0313	5.8967	0	0	29.9097	0	0	2.3088	8.0521	0	1.742	0	9.5534	0	0	0	6.635	17.806999	2.9309	3.7589	0	16.8841	0	0	0	0	0	0	0	0	4.7578	2.9483	0	0	3.3233	0	0	1.1544	2.013	0	0.871	0	9.5534	0	0	0	6.635	5.9357	2.9309	3.7589	0	16.8841	0	0	0	0	0	0	0	0	170	416	204	448	52	21.958694	1.86	2.030628	0.213401	2,599	5.589247	28.547588	26	2.843683	0.208863	2,887.0681	129.13489	158.01985	66.5	11,118	17,524	31.604578	12	11,404	27,587	167.67741	109	1,819	129	29.076389	6.482385	2.52335	694	326	10.516129	1.760666	18.279245	10.229483	9.055284	5.556224	3.445399	2.374425	0.589653	0.300867	0.177555	0.081709	0.041017	0.021586	2,093.0667	167.93605	3.819127	900	0.902601	8.5	4.666667	3.048611	2.021111	1.451945	1.089388	0.650227	0.538194	0.409398	0.128048	0.25	0.091503	0.058627	0.038134	0.025928	0.022232	0.015859	0.013127	0.011372	0.00582	0.526783	10,732	75.224052	129.13489	92.160408	16.25	123	35	0	0	0	0	0	0	0	0	0	0	0	0	0	2,087.9302	2,089.4985	2,088.1711	2,456.1179	2,557.7178	1.877516	1.876165	1.877309	1.610489	1.550517	14	7	1	1.506912	22.225405	14.704163	14.438608	11.604769	8.790272	7.057257	22.225405	14.704163	14.438608	11.604769	8.790272	6.47119	0.716949	0.432475	0.28311	0.170658	0.104646	0.064712	3.98217	296.8096	24.134949	9.700115	8.698225	7.551993	0.599675	0.341776	0.183361	0.109168	68.5	0	0	2	2	0	0	0	31	34	22	22	4	4	1	1	40	-18	0.709677	-1.636364	0.181818	524.00726	0	524.00726	67.445938	20.950161	132.00191	43.68758	18.911983	13.263793	0	0	0	227.7459	0	32.578724	28.590353	11.977283	0	56.657166	10.368579	209.55156	118.93403	44.097675	3.271739	7.98017	0	0	514
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC1CCCCC1)N	BACE_515	1	null	7.69897	443.5441	2.8621	5	0	6	33	0	1	5	102.29	70.084999	128.25031	56.832001	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	1	1	1	1	0	1	0	0	0	0	0	0	0	0	1	7	0	0	9	1	0	2	4	0	1	0	1	0	0	0	1	3	1	1	0	1	0	0	0	0	0	0	0	0	3.8202	23.682301	0	0	30.254999	2.7776	0	2.3742	8.1874	0	-0.2706	0	9.6235	0	0	0	6.704	17.997101	2.9682	3.8597	0	17.030199	0	0	0	0	0	0	0	0	3.8202	3.3832	0	0	3.3617	2.7776	0	1.1871	2.0469	0	-0.2706	0	9.6235	0	0	0	6.704	5.999	2.9682	3.8597	0	17.030199	0	0	0	0	0	0	0	0	180	426	218	462	56	25.136749	2.030769	2.141957	0.199455	3,191	6.043561	30.396845	27	3.037157	0.213667	110.34039	140.12373	172.90964	70.5	14,139	21,393	36.877869	11	15,157	33,770	193.39394	127	2,191	169	28.497395	6.570459	2.50638	877	398	12.060606	1.831038	18.89213	11.600674	9.037334	6.956514	4.786098	2.866704	0.572489	0.313532	0.170516	0.092754	0.051463	0.024928	2,525.8	251.00281	4.384933	5,400	0.940595	6.5	4.444445	2.861111	1.852222	1.344444	0.953016	0.599915	0.415509	0.299082	0.155702	0.175676	0.083857	0.051091	0.033677	0.023587	0.018327	0.013042	0.009893	0.007871	0.005023	0.41702	14,323	80.757195	140.12373	100.38756	16.75	123	35	0	0	0	0	0	0	0	0	0	0	0	0	0	2,611.1157	2,612.9551	2,611.3975	3,041.8809	3,161.0056	1.562295	1.561213	1.56213	1.34742	1.29864	16	8	1	1.275077	22.838287	16.075354	14.420659	13.010091	10.100354	7.475475	22.838287	16.075354	14.420659	13.010091	10.100354	6.889408	0.692069	0.434469	0.272088	0.173468	0.108606	0.065613	4.324841	324.71597	24.68371	10.947668	9.183674	8.18876	0.584038	0.356569	0.197215	0.112289	70.083336	0	0	2	3	0	0	0	33	37	28	28	5	5	1	1	51	-23	0.848485	-1.642857	0.178571	543.10815	0	543.10815	57.36858	28.213524	132.00191	43.68758	18.911983	13.263793	0	0	0	249.66078	0	32.578724	28.590353	11.977283	0	47.986801	16.224941	231.46645	118.93403	44.097675	3.271739	7.98017	0	0	515
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(C)C	BACE_516	1	null	7.69897	406.45599	2.694	4	0	5	30	0	1	4	89.400002	71.751999	113.9496	51.428001	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	3	1	0	0	9	1	0	2	5	0	1	0	1	0	0	0	1	2	1	1	0	1	0	0	1	0	0	0	0	0	13.1246	2.5462	0	0	28.603001	2.1454	0	2.0632	6.8281	0	-0.4527	0	9.3939	0	0	0	6.4451	11.4247	2.8096	3.5362	0	16.590799	0	0	16.769699	0	0	0	0	0	4.3749	2.5462	0	0	3.1781	2.1454	0	1.0316	1.3656	0	-0.4527	0	9.3939	0	0	0	6.4451	5.7124	2.8096	3.5362	0	16.590799	0	0	16.769699	0	0	0	0	0	164	444	200	461	53	21.383331	1.865285	2.039649	0.216253	2,289	5.262069	27.530916	25	2.697535	0.201717	1,365.0278	124.90572	150.15858	65.5	9,822	16,507	27.186666	12	10,067	27,816	152.60001	100	1,578	120	37.231014	6.392666	2.622264	634	297	9.9	1.44	17.08024	9.704862	7.812057	5.193715	3.488293	2.227517	0.569341	0.294087	0.15943	0.075271	0.040095	0.02025	1,816.8334	150.40723	3.448091	900	0.88226	7.5	4.666667	3.611111	1.927222	1.441945	1.044354	0.712727	0.533179	0.218765	0.107234	0.227273	0.095238	0.068134	0.03504	0.026703	0.022703	0.016198	0.012695	0.007544	0.008249	0.511528	8,844	73.308983	124.90572	90.201027	16.25	79	27	0	44	0	0	0	8	0	0	0	0	0	0	0	1,810.8342	1,812.6156	1,810.022	2,147.8889	2,247.2942	1.962395	1.960718	1.962997	1.685399	1.620152	13	7	0.857143	1.556095	21.465891	14.324242	13.496327	11.573748	9.172098	7.008538	21.465891	14.324242	13.496327	11.573748	9.172098	6.422471	0.71553	0.434068	0.275435	0.167735	0.105426	0.064225	3.862273	288.20731	23.111227	9.43315	7.504448	7.267056	0.594784	0.358265	0.200728	0.112406	71.75	0	0	2	2	0	0	0	30	33	22	22	4	4	1	1	40	-18	0.733333	-1.636364	0.181818	480.60861	0	480.60861	51.283855	45.37352	101.03584	32.765686	18.911983	17.775217	0	0	8.022072	205.44044	0	32.578724	19.148586	29.752501	0	46.35144	28.935574	154.7999	129.69618	20.071724	3.271739	16.002243	0	0	516
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)(C)C	BACE_517	1	null	7.69897	434.50919	3.2889	4	0	6	32	0	1	4	89.400002	75.168999	123.1025	55.098	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	4	2	0	0	9	0	0	2	5	0	2	0	1	0	0	0	1	2	1	1	0	1	0	0	1	0	0	0	0	0	18.9074	5.8156	0	0	29.160801	0	0	2.1623	7.0628	0	1.5952	0	9.5205	0	0	0	6.5695	11.7172	2.8697	3.7095	0	16.872801	0	0	16.951799	0	0	0	0	0	4.7269	2.9078	0	0	3.2401	0	0	1.0811	1.4126	0	0.7976	0	9.5205	0	0	0	6.5695	5.8586	2.8697	3.7095	0	16.872801	0	0	16.951799	0	0	0	0	0	176	456	212	473	55	22.364161	1.828571	2.011499	0.211458	2,816	5.677419	29.254356	27	2.85403	0.205279	5,144.8647	135.62125	164.69293	69.5	11,984	19,511	32.75	13	12,245	31,594	176	115	1,952	136	38.471386	6.487593	2.631438	719	339	10.59375	1.792969	18.709997	10.495466	9.269902	5.73241	3.586575	2.450677	0.584687	0.29987	0.174904	0.080738	0.040757	0.021497	2,276.3	177.17839	3.912557	900	0.899611	9	5.111111	3.486111	2.212222	1.479722	1.170204	0.743977	0.63696	0.454089	0.144577	0.257143	0.096436	0.063384	0.039504	0.025512	0.022945	0.016909	0.013847	0.011352	0.006286	0.547032	11,775	78.333336	135.62125	94.944656	17.25	79	27	0	44	0	0	0	8	0	0	0	0	0	0	0	2,260.1624	2,262.3428	2,259.3352	2,683.1277	2,806.9683	1.896519	1.89488	1.896988	1.620068	1.555543	14	7	1	1.520753	23.095648	15.114846	14.966113	12.071596	9.190682	7.365249	23.095648	15.114846	14.966113	12.071596	9.190682	6.779182	0.721739	0.431853	0.28238	0.170022	0.10444	0.065184	4.014093	311.5914	25.046642	9.896631	8.59524	7.746168	0.603443	0.347168	0.18528	0.107795	75.166664	0	0	2	2	0	0	0	32	35	22	22	4	4	1	1	40	-18	0.6875	-1.636364	0.181818	533.3371	0	533.3371	67.445938	38.110157	101.03584	32.765686	18.911983	17.775217	0	0	8.022072	249.27022	0	32.578724	19.148586	29.752501	0	56.657166	27.528574	198.62967	129.69618	20.071724	3.271739	16.002243	0	0	517
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(CC)CC	BACE_518	1	null	7.69897	434.50919	3.6064	4	0	7	32	0	1	4	89.400002	74.751999	123.1516	55.098	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	3	3	0	0	9	1	0	2	5	0	1	0	1	0	0	0	1	2	1	1	0	1	0	0	1	0	0	0	0	0	13.627	9.2192	0	0	29.282801	2.4509	0	2.1844	7.1172	0	-0.4022	0	9.5375	0	0	0	6.5914	11.7865	2.8811	3.772	0	16.910299	0	0	16.968599	0	0	0	0	0	4.5423	3.0731	0	0	3.2536	2.4509	0	1.0922	1.4234	0	-0.4022	0	9.5375	0	0	0	6.5914	5.8932	2.8811	3.772	0	16.910299	0	0	16.968599	0	0	0	0	0	172	452	210	471	57	22.769625	1.873171	2.037148	0.209567	2,793	5.631048	29.202389	25	2.842639	0.203094	1,539.6688	135.70392	164.4417	69.5	11,882	19,367	32.230469	12	12,137	31,402	174.5625	114	1,938	140	38.241634	6.505012	2.625293	717	338	10.5625	1.757813	18.494453	10.780871	8.100732	6.241466	3.925591	2.43357	0.577952	0.308025	0.158838	0.0855	0.043618	0.021347	2,253.3	175.38815	3.816886	900	0.924075	7.5	4.888889	3.736111	1.927222	1.441945	1.155465	0.712727	0.582562	0.348148	0.123763	0.214286	0.095861	0.065546	0.033228	0.024861	0.023109	0.015494	0.012137	0.008927	0.005893	0.493448	11,544	78.202095	135.70392	96.657089	17.25	79	27	0	44	0	0	0	8	0	0	0	0	0	0	0	2,237.1624	2,239.3428	2,236.3352	2,660.1277	2,783.9683	1.915181	1.91351	1.915658	1.633635	1.568046	14	7	1	1.532897	22.880104	15.400251	13.785003	12.590378	9.598845	7.354539	22.880104	15.400251	13.785003	12.590378	9.598845	6.768472	0.715003	0.440007	0.270294	0.172471	0.106654	0.065081	4.029019	311.43393	25.046642	10.688989	8.002046	8.366352	0.586255	0.370546	0.200286	0.109102	74.75	0	0	2	2	0	0	0	32	35	22	22	4	4	1	1	40	-18	0.6875	-1.636364	0.181818	533.3371	0	533.3371	60.182579	45.37352	101.03584	32.765686	18.911983	17.775217	0	0	8.022072	249.27022	0	32.578724	19.148586	29.752501	0	55.250164	28.935574	198.62967	129.69618	20.071724	3.271739	16.002243	0	0	518
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C1CCCC1	BACE_519	1	null	7.69897	418.46671	2.9043	4	0	4	31	0	1	5	89.400002	72.251999	116.618	52.488998	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	1	4	0	0	9	1	0	2	5	0	1	0	1	0	0	0	1	2	1	1	0	1	0	0	1	0	0	0	0	0	3.7064	12.1018	0	0	28.8578	1.9072	0	2.1045	6.9299	0	-0.4345	0	9.4398	0	0	0	6.4979	11.5908	2.8334	3.6702	0	16.6998	0	0	16.8258	0	0	0	0	0	3.7064	3.0255	0	0	3.2064	1.9072	0	1.0522	1.386	0	-0.4345	0	9.4398	0	0	0	6.4979	5.7954	2.8334	3.6702	0	16.6998	0	0	16.8258	0	0	0	0	0	174	454	215	478	55	23.462772	1.989305	2.13158	0.206448	2,484	5.341936	28.33243	28	2.69967	0.198071	218.25902	132.26495	156.71822	67.5	11,069	18,072	28.235172	12	11,828	30,883	160.25807	105	1,713	117	37.662495	6.491746	2.606763	683	309	9.967742	1.454735	17.201561	10.40038	8.114462	6.308586	3.779935	2.972379	0.554889	0.297154	0.156047	0.083008	0.041086	0.024166	1,921.0667	202.50482	3.517712	4,500	0.891461	6.5	5.111111	3.166667	1.947222	1.3375	1.070431	0.681477	0.461884	0.255023	0.100292	0.185714	0.098291	0.057576	0.034162	0.024318	0.021846	0.013908	0.010041	0.008227	0.006686	0.454081	9,725	77.480606	132.26495	94.235367	16.25	79	27	0	44	0	0	0	8	0	0	0	0	0	0	0	1,964.7125	1,966.735	1,963.899	2,354.0344	2,468.2312	1.731351	1.729786	1.731824	1.470536	1.410065	13	7	0.857143	1.373466	21.587212	15.002874	13.805369	12.767466	9.512408	7.921003	21.587212	15.002874	13.805369	12.767466	9.512408	6.843354	0.696362	0.428654	0.265488	0.167993	0.103396	0.063364	4.035267	310.10852	22.719538	9.295605	7.743946	6.81264	0.594721	0.373719	0.20768	0.114906	72.25	0	0	3	2	0	0	0	31	35	27	27	5	5	1	1	49	-22	0.870968	-1.62963	0.185185	473.34525	0	473.34525	44.020493	45.37352	101.03584	32.765686	18.911983	17.775217	0	0	8.022072	205.44044	0	32.578724	19.148586	29.752501	0	34.638718	39.241299	159.29596	119.34376	20.071724	3.271739	16.002243	0	0	519
O1CCCC1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_520	1	null	7.69037	566.70831	2.7963	7	3	10	41	0	4	6	115.75	86.500999	151.65961	67.167999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	3	11	0	0	5	4	0	1	6	0	2	0	0	1	1	0	0	1	0	0	1	1	4	0	0	0	0	0	0	0	15.8356	30.8888	0	0	20.3041	6.2263	0	1.5995	15.3111	0	3.6213	0	0	5.5995	6.3048	0	0	7.4536	0	0	18.586399	18.1735	34.356499	0	0	0	0	0	0	0	5.2785	2.8081	0	0	4.0608	1.5566	0	1.5995	2.5519	0	1.8106	0	0	5.5995	6.3048	0	0	7.4536	0	0	18.586399	18.1735	8.5891	0	0	0	0	0	0	0	228	527	269	525	62	30.799709	1.983871	2.119568	0.180188	5,934	7.236585	36.374718	35	2.973049	0.20223	1,428.9048	186.08119	231.63751	89.5	26,346	39,135	46.133255	15	28,604	62,242	289.46341	201	3,627	179	48.551636	6.063389	2.110992	1,174	530	12.926829	1.653778	24.487347	15.161666	13.471861	8.277883	6.191303	4.443853	0.597252	0.329601	0.198116	0.098546	0.057327	0.032675	5,010.0283	500.74203	5.648892	20,300	0.988804	11	4.444445	3.159722	2.689445	1.291667	1.364036	0.861997	0.703735	0.5725	0.4371	0.23913	0.06734	0.050963	0.04269	0.020503	0.021313	0.012493	0.010663	0.008674	0.006524	0.473769	30,466	101.17579	186.08119	123.93183	21.75	16	121	0	0	0	120	0	0	0	0	0	0	0	0	0	5,220.4521	5,224.5996	5,221.2671	6,491.7993	6,807.3052	1.251058	1.250036	1.250864	1.010852	0.964848	16	8	1	1.103465	28.614309	19.662348	19.327757	14.648543	11.889277	9.846153	28.614309	19.662348	19.327757	14.648543	11.425889	8.968489	0.69791	0.427442	0.284232	0.174387	0.109864	0.071178	5.003658	429.54684	31.00189	13.966942	15.026014	10.561015	0.597067	0.331338	0.179323	0.102436	86.5	0	1	2	3	0	0	0	41	46	27	31	6	2	0.333333	3	60	-29	0.658537	-2.148148	0.074074	729.67493	1.780932	727.89404	99.627525	38.819675	99.014641	40.177792	7.938765	10.130377	0	0	7.407086	426.55908	57.679562	17.938335	16.22077	0	0	39.497169	54.344597	307.70703	139.24112	39.58181	16.632275	16.168497	0	24.663788	520
S(=O)(=O)(N(c1ccccc1)c1cc(cnc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C	BACE_521	1	null	7.677781	613.67041	3.5389	4	3	13	43	0	3	4	124.59	117.502	156.0135	74.625	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	1	1	0	1	1	0	0	1	0	0	0	1	0	1	3	0	0	17	2	0	1	6	0	1	0	0	1	1	0	0	1	1	0	1	3	0	0	3	0	0	0	1	0	3.1784	6.7637	0	0	55.341499	1.8348	0	0.8163	9.493	0	-3.9003	0	0	4.5601	5.614	0	0	6.0175	2.6018	0	17.307501	49.852001	0	0	47.127499	0	0	0	-3.0954	0	3.1784	2.2546	0	0	3.2554	0.9174	0	0.8163	1.5822	0	-3.9003	0	0	4.5601	5.614	0	0	6.0175	2.6018	0	17.307501	16.6173	0	0	15.7092	0	0	0	-3.0954	0	222	667.02368	254	538.76923	66	29.701097	1.842857	1.995158	0.183491	7,194	7.966777	38.201931	28	3.258002	0.214871	36,013.418	192.97479	249.13036	95.166664	30,322	54,220.848	55.995674	14	31,378	99,450.766	334.60464	229	4,541	227	79.48587	6.399652	5.70046	1,347	639	14.860465	2.288805	23.575712	14.103109	10.728687	7.061869	4.982542	2.716258	0.548272	0.306589	0.165057	0.090537	0.050842	0.027717	6,408.6665	375.41168	6.756691	1,296	0.919768	10.5	4.888889	3.625	2.484444	1.715278	1.338776	0.539931	0.588309	0.54625	0.384349	0.228261	0.075214	0.054924	0.036536	0.024159	0.020284	0.008709	0.010321	0.008955	0.006101	0.467363	41,244	102.70589	192.97479	137.71712	25.027779	33	88	21	135	0	41	17	165	0	0	48	0	6	0	0	5,824.3838	5,948.0898	5,820.9263	7,701.9697	8,089.8291	1.644954	1.61426	1.645523	1.255824	1.19659	19	10	0.9	1.342958	31.286959	21.308191	21.042915	15.080827	12.654099	8.16393	31.036959	20.413853	19.693235	14.345125	11.787972	7.554781	0.72179	0.443779	0.302973	0.183912	0.120285	0.07709	5.027038	427.43076	36.164654	16.937037	15.644572	14.244699	0.587846	0.322866	0.169313	0.094216	117.05556	0	0	0	4	0	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	692.72388	1.780932	690.94293	35.788727	145.56862	133.27928	21.84379	63.474167	9.368727	0	0	0	283.40057	18.41943	27.380104	6.779002	87.850845	-0.87756	94.379974	41.130569	95.524071	256.27289	23.654478	0.230159	15.87979	0	26.100143	521
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1	BACE_522	1	null	7.677781	586.73279	3.4475	4	3	14	42	0	6	4	95.480003	100.833	156.40491	69.313004	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	3	9	0	0	8	7	0	2	4	0	0	0	0	1	1	0	0	0	1	0	1	2	1	0	2	0	0	0	0	0	14.8967	25.4949	0	0	28.336399	11.7263	0	3.6857	6.0507	0	0	0	0	5.2336	6.5587	0	0	0	4.3462	0	18.7883	39.383202	10.1525	0	36.376499	0	0	0	0	0	4.9656	2.8328	0	0	3.5421	1.6752	0	1.8428	1.5127	0	0	0	0	5.2336	6.5587	0	0	0	4.3462	0	18.7883	19.691601	10.1525	0	18.1882	0	0	0	0	0	214	551	248	492	63	29.243515	1.852941	2.006264	0.184921	6,156	7.149826	36.876045	26	3.03195	0.193016	31,878.584	190.74341	237.67075	92.5	25,804	40,654	50.292519	14	26,471	64,898	293.14285	195	4,122	250	68.406639	7.033939	2.38134	1,160	552	13.142858	1.727891	24.976665	15.385568	12.162144	8.665159	5.725416	4.042531	0.594683	0.341902	0.196164	0.109686	0.061564	0.037431	5,513	330.37451	4.798851	900	1.025705	9	4.444445	3.569444	2.189444	1.743889	1.219637	1.036565	0.774534	0.707531	0.478627	0.2	0.071685	0.056658	0.033684	0.026829	0.016482	0.012489	0.009446	0.008956	0.006648	0.436227	30,696	100.99027	190.74341	126.70282	23.75	14	57	0	46	0	42	0	72	0	0	0	0	4	0	0	5,496.6309	5,502.8403	5,494.6641	6,973.9253	7,369.1768	1.656284	1.654462	1.656658	1.315084	1.247055	17	9	0.888889	1.485822	30.225039	20.155106	18.18618	14.575783	11.384038	8.013274	30.225039	20.155106	18.18618	14.575783	11.384038	7.324442	0.719644	0.447891	0.293325	0.184504	0.122409	0.074739	4.883449	424.40262	34.749744	16.98102	15.640712	14.049669	0.577636	0.332065	0.178323	0.095341	100.83334	0	0	2	2	0	0	0	42	45	22	22	4	4	1	1	40	-18	0.52381	-1.636364	0.181818	787.3222	1.780932	785.54126	86.460953	85.278481	104.72923	0	5.29251	11.360349	0	0	35.550434	458.65027	28.423664	42.655674	36.25539	0	0	73.817162	42.72224	310.13446	174.07675	30.424416	0	24.148668	0	24.663788	522
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1	BACE_523	1	null	7.677781	565.64429	0.9676	4	3	12	38	0	5	3	135.42	105.389	138.5833	58.710999	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	1	0	1	1	1	1	0	1	0	0	1	0	0	4	6	0	0	4	4	0	0	5	0	2	0	1	1	0	0	0	1	0	1	1	1	2	0	4	0	0	1	0	0	18.361401	13.0046	0	0	14.0798	2.9822	0	0	6.685	0	-2.1108	0	9.2233	4.9789	0	0	0	6.9603	0	4.0031	17.5408	17.5823	15.0824	0	68.342499	0	0	0.0825	0	0	4.5903	2.1674	0	0	3.5199	0.7455	0	0	1.337	0	-1.0554	0	9.2233	4.9789	0	0	0	6.9603	0	4.0031	17.5408	17.5823	7.5412	0	17.0856	0	0	0.0825	0	0	198	609.1322	226	476.63635	57	24.561384	1.714286	1.908566	0.201778	5,287	7.520626	34.704563	26	3.271781	0.233518	445,350.66	161.15497	213.08199	87.333336	21,652	38,133.727	49.027702	15	21,637	65,274.273	278.26315	198	3,050	200	78.321869	6.541098	5.999327	1,149	560	14.736842	2.448753	22.094387	12.506037	11.205125	6.455861	4.547888	2.864589	0.581431	0.312651	0.189917	0.094939	0.055462	0.030154	4,532.6665	201.94295	6.454977	180	0.937953	12.5	4.444445	3.694444	2.648889	1.684444	1.257188	0.813386	0.658368	0.45125	0.478017	0.3125	0.07533	0.064815	0.046472	0.02855	0.021308	0.01427	0.014312	0.010256	0.010392	0.587812	29,593	88.642326	161.15497	121.01508	23.861111	44	136	25	176	0	44	22	110	0	0	37	0	27	0	0	4,396.8799	4,471.9155	4,392.5811	6,093.2451	6,471.1494	1.85683	1.822917	1.858136	1.375267	1.304939	19	10	0.9	1.548802	28.539022	18.353958	18.888317	13.16665	10.4867	8.191174	28.250347	17.657036	18.100029	12.461532	9.600074	7.058054	0.74343	0.441426	0.30678	0.183258	0.117074	0.078423	4.558884	356.02289	32.77515	13.953197	14.142771	12.034689	0.599906	0.316615	0.161847	0.093194	105.09259	0	0	1	2	0	0	0	38	40	17	17	3	3	1	1	31	-14	0.447368	-1.647059	0.176471	692.14606	1.780932	690.36511	83.887726	39.388176	114.66747	31.595757	59.347927	15.429726	0	0	17.775217	330.05408	38.175629	14.640387	34.672932	65.585442	0	30.917171	24.435095	209.61971	205.03113	33.514153	0.980913	8.188327	0	26.385181	523
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(F)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_524	1	null	7.657578	678.76031	5.7357	5	3	17	49	0	2	4	104.71	124.67	180.4438	84.410004	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	3	7	0	0	14	2	0	2	10	0	0	0	0	1	1	0	0	0	1	0	1	2	2	0	3	0	0	0	0	0	13.3047	18.1493	0	0	44.531101	1.7052	0	2.2542	14.3905	0	0	0	0	4.8805	5.7877	0	0	0	4.1612	0	17.8232	37.048599	16.485901	0	52.296799	0	0	0	0	0	4.4349	2.5928	0	0	3.1808	0.8526	0	1.1271	1.4391	0	0	0	0	4.8805	5.7877	0	0	0	4.1612	0	17.8232	18.5243	8.243	0	17.432301	0	0	0	0	0	244	733	278	662	74	33.807865	1.849057	1.993629	0.171985	9,854	8.379252	42.079475	27	3.308389	0.194938	149,590.13	231.67496	292.7771	109	40,978	70,666	71.750938	15	41,960	123,660	402.20407	271	6,429	317	82.306381	6.870347	2.467374	1,590	762	15.551021	2.149938	27.926016	16.343235	11.803402	7.820525	5.490748	3.125401	0.569919	0.314293	0.16862	0.090936	0.05084	0.027905	8,755.667	451.91959	5.935167	1,296	0.942879	11.5	4.444445	3.625	2.671111	1.673611	1.505306	1.010417	0.974301	0.613125	0.566269	0.221154	0.063492	0.048986	0.036096	0.021457	0.018357	0.011614	0.011072	0.006967	0.006435	0.439195	57,481	117.65528	231.67496	149.19185	28.5	20	95	0	86	0	86	0	159	0	0	0	0	36	0	0	8,136.6191	8,147.3018	8,133.2544	10,891.997	11,608.424	1.741278	1.739151	1.741717	1.314999	1.237482	20	10	1	1.441397	35.337925	23.574451	20.858774	16.422667	13.417599	9.063587	35.337925	23.574451	20.858774	16.422667	13.417599	9.063587	0.721182	0.453355	0.297982	0.190961	0.124237	0.080925	5.428736	509.32031	41.577507	21.50633	18.425917	18.248564	0.569193	0.324729	0.174623	0.09719	124.66666	0	0	0	4	0	0	0	49	52	24	24	4	4	1	1	44	-20	0.489796	-1.666667	0.166667	853.11267	1.780932	851.33173	82.779388	136.75847	94.147575	19.251659	10.007607	32.236088	0	0	53.325649	424.60623	37.671089	35.876671	60.809608	0	0	37.771442	110.08928	228.43925	253.52528	40.695004	0	23.571255	0	24.663788	524
Clc1cc(cc(Cl)c1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccc(OC)cc1	BACE_528	1	null	7.65	465.37439	5.3379	3	0	4	32	0	1	5	63.209999	68.474998	127.9943	59.990002	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	1	0	1	0	0	0	1	0	0	0	0	0	0	1	1	3	0	0	11	0	0	2	7	0	1	0	1	0	0	0	2	0	1	0	0	0	1	0	0	0	0	0	0	2	3.6568	7.5209	0	0	38.191299	0	0	3.8147	13.3874	0	0.1532	0	9.8958	0	0	0	14.0981	0	3.6305	0	0	0	7.7401	0	0	0	0	0	0	15.1576	3.6568	2.507	0	0	3.4719	0	0	1.9074	1.9125	0	0.1532	0	9.8958	0	0	0	7.0491	0	3.6305	0	0	0	7.7401	0	0	0	0	0	0	7.5788	178	393.20987	218	444.22223	59	24.15592	1.989637	2.12734	0.203464	2,670	5.383065	28.960165	28	2.697891	0.19278	214.14247	139.15097	163.04935	67.666664	11,763	17,424.223	29.125	12	12,437	26,836.309	166.875	109	1,852	140	25.685833	2.420108	2.088141	698	319	9.96875	1.410156	17.555342	10.404286	7.858361	5.923512	4.350492	2.655246	0.548604	0.289008	0.148271	0.077941	0.041433	0.021073	1,989.0057	203.48532	3.327205	6,264	0.867024	7.5	4.444445	3.423611	2.175556	1.306111	0.926576	0.749185	0.406675	0.413449	0.152535	0.208333	0.083857	0.058027	0.035665	0.021769	0.016847	0.015289	0.009243	0.011174	0.006356	0.460205	10,478	80.698441	139.15097	102.1706	15.333333	15	28	0	0	72	0	0	0	24	0	0	0	0	0	4	2,057.3228	2,085.4177	2,056.6375	2,394.8628	2,459.489	1.801026	1.783742	1.801417	1.579672	1.542049	13	7	0.857143	1.401886	23.294317	16.084557	15.092118	12.92826	11.778569	8.215022	22.294317	15.507206	14.275621	12.456855	11.014525	7.630137	0.696697	0.430756	0.269351	0.163906	0.1049	0.063059	4.065102	325.80109	24.599325	10.491348	7.962793	8.065003	0.587557	0.35893	0.21025	0.121987	68.472221	0	0	1	4	0	0	0	32	36	27	29	5	3	0.6	1.666667	55	-26	0.84375	-1.925926	0.111111	486.51431	0	486.51431	43.366047	88.273506	27.411821	9.751966	28.618801	8.899127	0	0	0	280.19305	9.751966	22.559864	10.154078	0	0	96.714142	65.134514	73.280083	178.23611	27.411821	3.271739	0	0	0	528
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CC)Cc1ccccc1)C	BACE_530	1	null	7.638272	499.64551	0.9941	3	3	9	35	1	3	4	116.63	81.751999	134.1804	62.077999	1	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	1	1	1	1	0	0	0	0	0	0	1	0	3	6	0	0	8	2	0	1	4	2	0	0	0	1	1	0	0	0	1	1	1	3	0	0	0	0	0	0	1	0	13.3871	14.9458	0	0	30.555901	2.6049	0	1.2134	9.2831	4.6798	0	0	0	5.0669	5.9938	0	0	0	3.1638	4.0495	17.3501	51.736401	0	0	0	0	0	0	-2.7066	0	4.4624	2.491	0	0	3.8195	1.3024	0	1.2134	2.3208	2.3399	0	0	0	5.0669	5.9938	0	0	0	3.1638	4.0495	17.3501	17.245501	0	0	0	0	0	0	-2.7066	0	186	437.02368	222	380.92307	63	24.561384	1.85022	2.017288	0.201778	3,652	6.137815	31.596478	26	2.685689	0.201548	6,487.7275	152.30109	186.26898	74.666664	15,516	23,346.924	33.56245	13	15,952	35,894.691	208.68571	146	2,194	156	47.782665	6.513212	5.256998	803	377	10.771428	1.531429	20.866985	12.805136	9.908909	7.444902	5.059016	3.6264	0.5962	0.336977	0.180162	0.100607	0.053819	0.029245	2,989.3826	213.5349	4.544463	1,140	1.010932	8	4.666667	3.104167	2.865556	1.753611	1.233515	0.630244	0.501386	0.503133	0.36089	0.210526	0.084848	0.049272	0.046976	0.029227	0.021641	0.01212	0.010668	0.010705	0.008202	0.475984	16,207	85.630623	152.30109	112.92199	18.777779	36	92	22	0	0	41	17	0	0	0	0	0	0	0	0	2,891.4553	2,979.9958	2,891.8804	3,772.5457	3,896.9895	1.877418	1.82421	1.877148	1.452286	1.404881	13	7	0.857143	1.484666	25.414562	17.566666	16.795862	14.228228	10.801489	9.015101	25.164562	16.74555	15.448901	13.110522	10.029612	7.981216	0.718987	0.440672	0.280889	0.177169	0.106698	0.067069	4.271119	345.72879	28.506578	12.569637	9.037293	10.237638	0.585408	0.347224	0.181276	0.110918	81.305557	0	0	1	2	1	0	0	35	38	19	24	4	-1	-0.25	-4	49	-25	0.542857	-2.631579	-0.052632	619.72266	13.409775	606.31287	73.152412	76.928642	113.07536	22.550739	6.659215	0	0	0	0	327.35626	18.118513	17.938335	6.779002	33.175568	0	42.899986	51.392601	236.53819	154.62854	17.708305	0	15.87979	0	24.663788	530
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F	BACE_531	1	null	7.638272	633.74463	3.5804	3	4	13	44	0	3	4	123.73	116.169	165.62041	74.541	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	0	0	1	0	0	0	1	0	2	8	0	0	11	2	0	1	7	0	1	0	0	1	2	0	0	0	1	0	1	3	0	0	3	0	0	0	1	0	9.0533	19.2547	0	0	38.627899	2.1441	0	1.1907	14.4954	0	-3.8566	0	0	4.7023	12.2258	0	0	0	3.5099	0	17.822399	53.632801	0	0	47.860699	0	0	0	-2.6642	0	4.5266	2.4068	0	0	3.5116	1.0721	0	1.1907	2.0708	0	-3.8566	0	0	4.7023	6.1129	0	0	0	3.5099	0	17.822399	17.8776	0	0	15.9536	0	0	0	-2.6642	0	228	641.02368	264	512.9231	71	30.106562	1.82069	1.982265	0.182251	7,414	7.837209	38.670013	29	3.215226	0.205471	106,166.88	201.86742	255.23085	97.166664	31,106	53,047.23	56	15	32,027	91,969.539	337	230	4,708	236	81.198784	6.715001	5.69159	1,315	626	14.227273	2.227273	25.19993	15.372202	11.793933	8.428693	6.002345	3.554552	0.572726	0.327068	0.176029	0.101551	0.058275	0.032023	6,544.5	374.93677	6.412992	1,296	0.981204	11	5.777778	3.5	3.128889	2.069444	1.342041	0.696181	0.760141	0.625	0.388532	0.234043	0.086235	0.049296	0.045346	0.027965	0.018639	0.01009	0.011694	0.009191	0.005631	0.4925	41,489	106.55199	201.86742	139.80452	25.527779	36	92	22	138	0	41	17	165	0	0	48	0	6	0	0	6,100.3794	6,224.2324	6,096.8296	8,000.6626	8,395.2637	1.689074	1.656905	1.689655	1.300816	1.242052	18	9	1	1.396463	32.157204	21.706312	21.165323	16.381514	13.089874	9.187713	31.907202	20.885197	19.860638	15.289865	12.060795	8.461062	0.725164	0.444366	0.296427	0.184215	0.117095	0.076226	5.014202	448.18893	37.147343	17.121973	14.551089	14.455359	0.587446	0.333335	0.171122	0.09869	115.72222	0	0	0	4	0	0	0	44	47	24	24	4	4	1	1	44	-20	0.545455	-1.666667	0.166667	761.00244	1.780932	759.22156	71.460381	111.24863	119.12807	0	66.997986	9.368727	0	0	0	382.79868	18.41943	24.717337	6.779002	87.23098	0	78.945702	60.577606	229.63031	178.80167	33.920502	0	15.87979	0	26.100143	531
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)Cc1ccccc1	BACE_532	1	null	7.638272	593.65912	3.5611	3	3	12	43	0	2	5	91.18	109.919	155.632	72.811996	1	1	0	0	1	1	0	1	1	1	1	0	0	1	1	0	0	0	1	1	1	1	0	0	1	0	0	0	0	0	1	7	0	0	13	2	0	2	5	2	1	0	0	1	1	0	0	0	1	1	1	2	0	0	3	0	0	0	0	0	4.5667	16.7279	0	0	45.843899	2.1446	0	2.5324	9.3537	4.6392	-3.8557	0	0	4.682	5.9624	0	0	0	3.5467	3.9534	17.657499	34.840801	0	0	47.5807	0	0	0	0	0	4.5667	2.3897	0	0	3.5265	1.0723	0	1.2662	1.8707	2.3196	-3.8557	0	0	4.682	5.9624	0	0	0	3.5467	3.9534	17.657499	17.420401	0	0	15.8602	0	0	0	0	0	228	643	268	596	68	30.917492	1.904059	2.052403	0.179845	6,955	7.702104	37.965118	31	3.089139	0.206757	11,017.327	196.56406	247.6772	95.5	29,936	51,651	53.616009	15	31,579	92,923	323.48837	220	4,450	227	67.047981	6.738653	5.676296	1,278	592	13.767442	2.120065	23.979383	14.576397	10.942519	7.955914	5.20655	3.548274	0.55766	0.310136	0.163321	0.091447	0.050063	0.027506	6,058.1978	468.0491	6.306206	5,220	0.930408	9.5	5.333334	2.881944	2.475555	1.878333	1.234331	0.637188	0.674225	0.589691	0.344565	0.202128	0.079602	0.042382	0.036949	0.026455	0.017385	0.009956	0.010875	0.008801	0.005143	0.434532	38,335	105.06088	196.56406	129.80896	24.25	36	66	0	138	0	22	0	114	0	0	0	0	6	0	0	5,785.9521	5,794.4321	5,782.5439	7,423.7192	7,897.8052	1.447363	1.445424	1.447861	1.139132	1.07439	17	9	0.888889	1.208508	30.561903	20.63438	19.257339	15.652383	11.856734	9.183405	30.561903	20.63438	19.257339	15.652383	11.856734	8.494574	0.710742	0.439029	0.287423	0.179912	0.114007	0.071383	5.050864	444.59143	34.166111	15.609283	14.419142	12.402523	0.587348	0.340778	0.178443	0.102744	109.91666	0	0	2	3	0	0	0	43	47	26	28	5	3	0.6	1.666667	53	-25	0.604651	-1.923077	0.115385	708.71948	1.780932	706.93854	59.237293	119.59846	105.19844	10.921895	66.007141	4.684363	4.298225	0	0	338.77362	18.118513	35.876671	7.226261	54.055416	0	68.639977	55.885654	193.66264	201.63972	23.654478	0	23.859961	0	26.100143	532
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)(C)C)C	BACE_533	1	null	7.638272	583.80499	4.0405	3	3	13	41	0	3	4	116.63	91.834999	160.53751	73.087997	1	1	0	0	1	1	0	1	1	1	1	0	0	1	1	0	0	0	1	1	1	1	0	0	0	0	0	0	1	0	6	7	0	0	8	3	0	1	4	2	1	0	0	1	1	0	0	0	1	1	1	3	0	0	0	0	0	0	1	0	30.690001	21.416	0	0	31.3251	5.867	0	1.3488	9.6139	4.653	2.3295	0	0	5.9082	6.3342	0	0	0	3.0979	3.4988	18.748301	52.395901	0	0	0	0	0	0	-2.8095	0	5.115	3.0594	0	0	3.9156	1.9557	0	1.3488	2.4035	2.3265	2.3295	0	0	5.9082	6.3342	0	0	0	3.0979	3.4988	18.748301	17.4653	0	0	0	0	0	0	-2.8095	0	218	469.02368	256	416.92307	68	27.739439	1.782609	1.967122	0.189868	5,977	7.289024	36.371716	30	3.088392	0.205424	256,619.09	185.55969	231.82896	86.666664	25,049	35,522.922	48.379536	16	25,601	50,538.539	291.56097	200	3,754	245	51.609364	6.762245	5.329631	1,176	556	13.560976	2.086853	25.651443	15.394958	13.350186	8.929072	6.028067	4.075643	0.625645	0.349885	0.205387	0.108891	0.057962	0.030876	5,203.1699	319.15015	5.736376	966	1.049656	11.5	5.555556	3.604167	3.137222	2.438056	1.286667	0.779514	0.759141	0.641883	0.452409	0.261364	0.08547	0.053002	0.047534	0.035854	0.018647	0.012992	0.012652	0.009875	0.007417	0.53739	31,363	100.07758	185.55969	128.22646	21.777779	37	88	19	0	0	41	17	0	0	0	0	0	0	0	0	5,032.5479	5,113.709	5,033.2354	6,293.4995	6,528.333	1.700429	1.674544	1.700189	1.357897	1.306425	17	9	0.888889	1.425671	30.199018	20.129614	20.285109	15.755321	12.141338	9.661487	29.949018	19.3085	18.961086	14.637809	11.221468	8.574788	0.730464	0.43883	0.291709	0.17851	0.107899	0.067518	4.743146	417.04315	34.374638	14.728774	12.793675	12.34869	0.596429	0.331421	0.165782	0.10081	91.388885	0	0	1	3	0	0	0	41	44	18	23	4	-1	-0.25	-4	47	-24	0.439024	-2.666667	-0.055556	777.90808	1.780932	776.1272	105.09994	71.677284	113.07536	10.921895	9.30547	4.684363	4.298225	0	0	458.84555	18.118513	17.938335	6.779002	33.175568	0	78.266518	54.434963	361.33112	144.61569	22.474636	0.230159	15.87979	0	24.663788	533