Datasets:

katielink
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moleculenet-benchmark

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Subset (10)

bace · 1.51k rows

Split (3)

train · 1.21k rows

smiles stringlengths 17 198	CID stringlengths 6 9	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	dCH2_Key int64 0 1	ssCH2_Key int64 0 1	dsCH_Key int64 0 1	aaCH_Key int64 0 1	sssCH_Key int64 0 1	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	aaNH_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	aaS_Key int64 0 1	dssS_Key int64 0 1	ddssS_Key int64 0 1	sCl_Key int64 0 1	sBr_Key int64 0 1	sCH3_Cnt int64 0 11	dCH2_Cnt int64 0 1	ssCH2_Cnt int64 0 25	dsCH_Cnt int64 0 4	aaCH_Cnt int64 0 22	sssCH_Cnt int64 0 14	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	aaNH_Cnt int64 0 2	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	aaS_Cnt int64 0 1	dssS_Cnt int64 0 1	ddssS_Cnt int64 0 2	sCl_Cnt int64 0 2	sBr_Cnt int64 0 1	sCH3_Sum float64 0 51.2	dCH2_Sum int64 0 7	ssCH2_Sum float64 -0.74 82.7	dsCH_Sum float64 0 17.6	aaCH_Sum float64 0 75.9	sssCH_Sum float64 -4.79 25.7	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	aaNH_Sum float64 0 10.9	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	aaS_Sum float64 0 3.71	dssS_Sum float64 -0.15 0.28	ddssS_Sum float64 -6.37 0	sCl_Sum float64 0 16	sBr_Sum int64 0 5	sCH3_Avg float64 0 5.39	dCH2_Avg int64 0 7	ssCH2_Avg float64 -0.37 3.62	dsCH_Avg float64 0 4.59	aaCH_Avg float64 0 4.46	sssCH_Avg float64 -3.57 2.96	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	aaNH_Avg float64 0 5.52	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	aaS_Avg float64 0 3.71	dssS_Avg float64 -0.15 0.28	ddssS_Avg float64 -3.78 0	sCl_Avg float64 0 8.41	sBr_Avg int64 0 5	First Zagreb (ZM1) int64 44 480	First Zagreb index by valence vertex degrees (ZM1V) float64 105 1.45k	Second Zagreb (ZM2) int64 47 547	Second Zagreb index by valence vertex degrees (ZM2V) float64 102 1.26k	Polarity (Pol) int64 10 149	Narumi Simple Topological (NST) float64 6.36 63	Narumi Harmonic Topological (NHT) float64 1.57 2.14	Narumi Geometric Topological (NGT) float64 1.75 2.22	Total structure connectivity (TSC) float64 0.13 0.4	Wiener (W) int64 127 71.5k	Mean Wiener (MW) float64 2.55 15.4	Xu (Xu) float64 10.2 72.2	Quadratic (QIndex) int64 5 49	Radial centric (RC) float64 1.49 4.32	Mean Square Distance Balaban (MSDB) float64 0.17 0.34	Superpendentic (SP) float64 5.66 388,000,000B	Harary (Har) float64 22.1 582	Log of product of row sums (LPRS) float64 32.1 706	Pogliani (Pog) float64 21.5 219	Schultz Molecular Topological (SMT) int64 529 296k	Schultz Molecular Topological by valence vertex degrees (SMTV) float64 885 519k	Mean Distance Degree Deviation (MDDD) float64 3.22 255	Ramification (Ram) int64 2 34	Gutman Molecular Topological (GMT) int64 452 305k	Gutman MTI by valence vertex degrees (GMTV) float64 1.17k 935k	Average vertex distance degree (AVDD) float64 25.4 1.47k	Unipolarity (UP) int64 19 1.05k	Centralization (CENT) int64 64 40.8k	Variation (VAR) int64 12 1.12k	Molecular electrotopological variation (MEV) float64 5.3 220	Maximal electrotopological positive variation (MEPV) float64 1.51 7.76	Maximal electrotopological negative variation (MENV) float64 1.03 7.17	Eccentric connectivity (ECCc) int64 99 6.35k	Eccentricity (ECC) int64 47 3.05k	Average eccentricity (AECC) float64 4.27 31.4	Eccentric (DECC) float64 0.66 5.04	Valence connectivity index chi-0 (vX0) float64 5.63 54.7	Valence connectivity index chi-1 (vX1) float64 3.16 31.7	Valence connectivity index chi-2 (vX2) float64 2.27 24.8	Valence connectivity index chi-3 (vX3) float64 1.4 16.8	Valence connectivity index chi-4 (vX4) float64 0.87 12.5	Valence connectivity index chi-5 (vX5) float64 0.39 7.48	Average valence connectivity index chi-0 (AvX0) float64 0.5 0.66	Average valence connectivity index chi-1 (AvX1) float64 0.26 0.4	Average valence connectivity index chi-2 (AvX2) float64 0.13 0.24	Average valence connectivity index chi-3 (AvX3) float64 0.07 0.14	Average valence connectivity index chi-4 (AvX4) float64 0.03 0.09	Average valence connectivity index chi-5 (AvX5) float64 0.02 0.05	Quasi Wiener (QW) float64 89.7 70k	First Mohar (FM) float64 -114.95 2.46k	Second Mohar (SM) float64 1.07 15.9	Spanning tree number (STN) int64 1 383k	Kier benzene-likeliness index (KBLI) float64 0.77 1.19	Topological charge index of order 1 (TCI1) float64 1.5 24	Topological charge index of order 2 (TCI2) float64 0.89 12.4	Topological charge index of order 3 (TCI3) float64 0.25 6.9	Topological charge index of order 4 (TCI4) float64 0.34 6.51	Topological charge index of order 5 (TCI5) float64 0.06 4.46	Topological charge index of order 6 (TCI6) float64 0 3.14	Topological charge index of order 7 (TCI7) float64 0 3.08	Topological charge index of order 8 (TCI8) float64 0 2.28	Topological charge index of order 9 (TCI9) float64 0 1.5	Topological charge index of order 10 (TCI10) float64 0 1.5	Mean topological charge index of order 1 (MTCI1) float64 0.1 0.4	Mean topological charge index of order 2 (MTCI2) float64 0.05 0.12	Mean topological charge index of order 3 (MTCI3) float64 0.02 0.09	Mean topological charge index of order 4 (MTCI4) float64 0.02 0.07	Mean topological charge index of order 5 (MTCI5) float64 0.01 0.05	Mean topological charge index of order 6 (MTCI6) float64 0 0.05	Mean topological charge index of order 7 (MTCI7) float64 0 0.02	Mean topological charge index of order 8 (MTCI8) float64 0 0.03	Mean topological charge index of order 9 (MTCI9) float64 0 0.02	Mean topological charge index of order 10 (MTCI10) float64 0 0.02	Global topological charge (GTC) float64 0.3 0.74	Hyper-distance-path index (HDPI) int64 285 788k	Reciprocal hyper-distance-path index (RHDPI) float64 16.7 248	Square reciprocal distance sum (SRDS) float64 22.1 582	Modified Randic connectivity (MRC) float64 29.9 291	Balaban centric (BC) int64 0 249	Lopping centric (LC) int64 0 2	Kier Hall electronegativity (KHE) float64 5.5 58.8	Sum of topological distances between N..N (STD(N N)) int64 0 1.06k	Sum of topological distances between N..O (STD(N O)) int64 0 3.39k	Sum of topological distances between N..S (STD(N S)) int64 0 80	Sum of topological distances between N..F (STD(N F)) int64 0 317	Sum of topological distances between N..Cl (STD(N Cl)) int64 0 96	Sum of topological distances between N..Br (STD(N Br)) int64 0 62	Sum of topological distances between O..O (STD(O O)) int64 0 2.32k	Sum of topological distances between O..S (STD(O S)) int64 0 136	Sum of topological distances between O..F (STD(O F)) int64 0 493	Sum of topological distances between O..Cl (STD(O Cl)) int64 0 128	Sum of topological distances between O..Br (STD(O Br)) int64 0 39	Sum of topological distances between S..F (STD(S F)) int64 0 97	Sum of topological distances between S..Cl (STD(S Cl)) int64 0 32	Sum of topological distances between F..F (STD(F F)) int64 0 465	Sum of topological distances between F..Cl (STD(F Cl)) int64 0 64	Sum of topological distances between F..Br (STD(F Br)) int64 0 33	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 8 (RNGCNT8) 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
Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(OCC)c(OCC)cc1	BACE_774	1	null	7.09691	474.5499	2.4468	4	0	7	35	0	1	5	86.940002	74.752998	131.5181	61.294998	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	2	0	5	0	10	0	0	2	7	0	1	0	1	0	0	0	0	1	1	1	0	0	0	2	0	1	0	0	0	0	0	8.8449	0	12.6662	0	36.2579	0	0	5.1918	13.6458	0	0.9565	0	10.6754	0	0	0	0	7.5407	5.245	4.1277	0	0	0	17.697599	0	17.446699	0	0	0	0	0	4.4225	0	2.5332	0	3.6258	0	0	2.5959	1.9494	0	0.9565	0	10.6754	0	0	0	0	7.5407	5.245	4.1277	0	0	0	8.8488	0	17.446699	0	0	0	0	0	190	493	233	520	65	26.235361	1.990521	2.116115	0.195234	3,369	5.662185	31.12993	28	2.828647	0.184358	247.87094	158.15781	183.31026	76	14,626	23,690	34.44408	12	15,310	39,612	192.51428	123	2,433	161	35.312122	6.574766	2.180102	796	368	10.514286	1.586939	19.922489	11.927294	8.420876	6.340935	4.739222	2.989173	0.569214	0.305828	0.150373	0.077328	0.04194	0.021819	2,578.9771	242.40611	3.301353	6,264	0.917484	6.5	5.111111	3.673611	2.135556	1.563056	1.302948	0.842085	0.559374	0.348758	0.218345	0.166667	0.09127	0.056517	0.03095	0.022329	0.019742	0.013366	0.009481	0.00742	0.007529	0.417742	13,717	89.105225	158.15781	107.27111	0	0	18.5	47	73	0	34	0	0	3	0	21	0	0	0	0	0	0	0	2,638.2856	2,640.5806	2,637.5181	3,342.4968	3,515.4551	1.820914	1.819531	1.821247	1.484548	1.421217	14	7	1	1.432519	24.415638	17.078884	15.005276	13.393219	11.808273	8.695755	24.415638	17.078884	15.005276	13.393219	11.808273	8.495771	0.69759	0.43792	0.267951	0.163332	0.104498	0.064362	4.246641	367.67261	26.544416	11.769064	8.210856	8.925798	0.573284	0.358476	0.216303	0.12611	77.25	0	0	1	4	0	0	0	35	39	27	29	5	3	0.6	1.666667	55	-26	0.771429	-1.925926	0.111111	568.0863	5.244615	562.84174	70.203018	71.11351	59.947639	30.425825	18.911983	27.905594	0	0	8.022072	281.55667	19.503931	9.706819	27.539427	18.222477	0	25.739992	78.497124	140.66789	187.04077	30.202101	7.340097	8.022072	-6.106466	21.710098	774
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C)N	BACE_777	1	null	7.09691	358.39651	1.2373	5	0	3	27	1	1	4	97.360001	61.918999	101.5103	47.91	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	2	0	0	0	10	0	0	2	5	0	1	0	1	0	0	0	0	1	3	1	0	0	1	0	0	0	0	0	0	0	0	7.5852	0	0	0	31.7976	0	0	2.0886	9.6491	0	-0.3704	0	9.2623	0	0	0	0	6.3603	16.7369	2.7942	0	0	16.244301	0	0	0	0	0	0	0	0	3.7926	0	0	0	3.1798	0	0	1.0443	1.9298	0	-0.3704	0	9.2623	0	0	0	0	6.3603	5.579	2.7942	0	0	16.244301	0	0	0	0	0	0	0	0	148	390	181	419	49	19.879253	1.94012	2.088129	0.224285	1,664	4.740741	25.039238	23	2.476155	0.200789	205.92474	108.51952	129.43825	58	7,296	12,375	20.529493	10	7,581	21,430	123.25926	81	1,141	99	26.614874	6.283925	2.487916	511	236	8.740741	1.196159	14.99517	8.447118	6.438438	4.728732	3.226685	1.957685	0.555377	0.281571	0.146328	0.075059	0.03935	0.020393	1,278.2667	116.98055	3.028993	1,080	0.844712	6	4.222222	3.048611	1.651111	1.278333	0.933243	0.461841	0.227277	0.131566	0.057647	0.2	0.09596	0.062217	0.034398	0.025567	0.02121	0.013584	0.009091	0.007739	0.007206	0.469765	5,799	65.52417	108.51952	81.441322	0	0	14	94	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,295.75	1,296.5081	1,295.8693	1,477.0629	1,525.9954	2.012799	2.011722	2.01263	1.791294	1.740895	11	6	0.833333	1.57982	19.018297	13.019711	11.931973	10.697351	8.72151	6.036952	19.018297	13.019711	11.931973	10.697351	8.72151	5.836968	0.704381	0.43399	0.271181	0.169799	0.10636	0.064143	3.656647	251.37579	20.280001	8.393595	6.237401	6.304523	0.590368	0.365069	0.20511	0.118823	61.916668	0	0	1	3	0	0	0	27	30	23	23	4	4	1	1	42	-19	0.851852	-1.652174	0.173913	408.0018	0	408.0018	35.638725	45.37352	117.36416	32.765686	18.911983	13.263793	4.988153	0	0	139.6958	0	40.23315	28.590353	0.447259	0	25.739992	43.009518	117.77255	96.859406	44.097675	3.271739	7.98017	0	0	777
FCCCC(=O)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_778	1	null	7.09691	419.397	3.7484	4	0	8	30	1	1	3	84.989998	87.251999	103.271	46.535	1	0	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	1	0	3	0	8	1	0	3	4	0	1	0	1	0	0	0	0	1	0	1	0	0	2	1	0	3	0	0	0	0	0	3.5247	0	4.3033	0	23.9737	-2.3254	0	2.6406	5.5984	0	-0.6974	0	9.1789	0	0	0	0	6.1771	0	2.6165	0	0	32.027302	5.9206	0	46.448002	0	0	0	0	0	3.5247	0	1.4344	0	2.9967	-2.3254	0	0.8802	1.3996	0	-0.6974	0	9.1789	0	0	0	0	6.1771	0	2.6165	0	0	16.0137	5.9206	0	15.4827	0	0	0	0	0	156	536	187	455	52	20.284718	1.791045	1.966307	0.222032	2,410	5.54023	27.817141	21	2.830868	0.21462	2,846.1331	121.49265	151.55536	69	9,927	20,005	31.533333	11	9,781	39,330	160.66667	104	1,700	148	58.122189	6.200041	4.315059	684	332	11.066667	1.622222	16.147888	9.178375	6.74398	4.8771	3.251081	2.007222	0.538263	0.286824	0.146608	0.077414	0.040639	0.020909	1,951.2	109.37929	3.568666	180	0.860473	7.5	4.666667	3.361111	2.042222	1.410278	1.048209	0.747449	0.411958	0.340949	0.143967	0.234375	0.101449	0.064637	0.038532	0.026609	0.023294	0.019165	0.01177	0.011365	0.006544	0.531197	9,921	70.768692	121.49265	91.79409	0	0	18.5	6	51	0	84	0	0	24	0	74	0	0	0	0	32	0	0	1,928.3572	1,930.9703	1,925.5995	2,466.9155	2,616.3271	2.198281	2.195945	2.200408	1.788655	1.704737	15	8	0.875	1.762993	21.88854	14.289766	13.031892	10.913707	8.646426	6.313365	21.88854	14.289766	13.031892	10.913707	8.646426	6.11338	0.729618	0.446555	0.283302	0.173233	0.10808	0.06718	3.847874	273.75452	24.465645	10.626605	7.731903	8.666225	0.582839	0.346136	0.188123	0.10778	87.25	0	0	1	2	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	472.0415	0	472.0415	41.676003	62.533512	80.53936	9.751966	53.393822	5.065188	0	0	0	219.08165	0	76.500153	9.706819	36.484203	0	42.899986	35.481865	95.541695	120.52161	31.029167	8.925095	7.98017	0	6.970751	778
FCCC[C@@H](F)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_779	1	null	7.09691	423.40399	4.5783	3	0	8	30	2	2	3	67.919998	87.917999	102.3075	46.358002	1	0	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	1	0	3	0	8	2	0	2	4	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	4	0	0	0	0	0	3.5422	0	4.5516	0	24.355	-2.4028	0	1.7016	5.8372	0	-0.6771	0	9.2212	0	0	0	0	6.2272	0	2.639	0	0	16.343599	5.9446	0	66.078102	0	0	0	0	0	3.5422	0	1.5172	0	3.0444	-1.2014	0	0.8508	1.4593	0	-0.6771	0	9.2212	0	0	0	0	6.2272	0	2.639	0	0	16.343599	5.9446	0	16.519501	0	0	0	0	0	156	542	187	446	52	20.284718	1.791045	1.966307	0.222032	2,410	5.54023	27.817141	21	2.830868	0.21462	2,846.1331	121.49265	151.55536	69.5	9,927	20,024	31.533333	11	9,781	39,435	160.66667	104	1,700	148	60.359138	6.531145	4.319249	684	332	11.066667	1.622222	16.194956	9.285839	6.871673	4.994603	3.343268	2.074929	0.539832	0.290182	0.149384	0.079279	0.041791	0.021614	1,951.2	109.37929	3.568666	180	0.870547	7.5	4.666667	3.361111	2.042222	1.410278	1.048209	0.747449	0.411958	0.340949	0.143967	0.234375	0.101449	0.064637	0.038532	0.026609	0.023294	0.019165	0.01177	0.011365	0.006544	0.531197	9,921	70.768692	121.49265	92.082771	0	0	18.75	6	30	0	105	0	0	7	0	62	0	0	0	0	61	0	0	1,936.8154	1,939.9819	1,933.0483	2,509.3354	2,676.1404	2.190769	2.187965	2.193771	1.764534	1.674218	15	8	0.875	1.762993	21.88854	14.289766	13.031892	10.913707	8.646426	6.313365	21.88854	14.289766	13.031892	10.913707	8.646426	6.11338	0.729618	0.446555	0.283302	0.173233	0.10808	0.06718	3.847874	273.75452	24.407978	10.587288	7.69983	8.61381	0.582839	0.346136	0.188123	0.10778	87.916664	0	0	1	2	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	479.30237	0	479.30237	43.263924	62.533512	56.947674	9.751966	53.682526	5.065188	0	0	0	248.05757	0	58.561817	27.72529	36.484203	0	42.899986	42.57748	89.019829	131.47905	32.332047	3.271739	7.98017	0	6.970751	779
FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1	BACE_780	1	null	7.09691	345.34329	3.6573	3	0	4	25	1	1	3	67.919998	68.084999	88.445297	41.035	1	0	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	0	0	0	8	1	0	2	4	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	2	0	0	0	0	0	7.2871	0	0	0	25.651501	-2.2323	0	1.8904	6.3696	0	-0.4685	0	9.1085	0	0	0	0	6.1828	0	2.6898	0	0	15.9352	6.1491	0	29.962799	0	0	0	0	0	3.6436	0	0	0	3.2064	-2.2323	0	0.9452	1.5924	0	-0.4685	0	9.1085	0	0	0	0	6.1828	0	2.6898	0	0	15.9352	6.1491	0	14.9814	0	0	0	0	0	134	424	163	390	45	17.106665	1.796407	1.982317	0.241778	1,382	4.606667	23.492743	20	2.524108	0.21276	869.52057	95.766342	117.05296	56.5	5,825	11,220	19.9072	10	5,762	20,958	110.56	73	939	91	38.529724	5.992664	4.249496	452	216	8.64	1.2832	13.740355	7.60942	5.769388	4.240375	2.866123	1.756076	0.549614	0.28183	0.144235	0.075721	0.039807	0.020419	1,071.8667	71.651619	2.773643	180	0.845491	6.5	4.222222	3.111111	2.042222	1.201945	0.824535	0.410608	0.236843	0.195008	0.037241	0.240741	0.105556	0.069136	0.045383	0.02671	0.024986	0.018664	0.013932	0.013001	0.004138	0.558107	4,765	58.689972	95.766342	75.564972	0	0	14.75	6	30	0	54	0	0	7	0	22	0	0	0	0	2	0	0	1,069.4048	1,071.0624	1,067.9375	1,452.9888	1,555.3142	2.32171	2.318854	2.323845	1.794031	1.695829	11	6	0.833333	1.810697	18.189871	11.857915	11.153395	9.455976	7.592499	5.567492	18.189871	11.857915	11.153395	9.455976	7.592499	5.367507	0.727595	0.439182	0.278835	0.168857	0.105451	0.066266	3.413773	218.38257	19.638626	7.861708	5.676935	6.175726	0.594074	0.35865	0.200599	0.118145	68.083336	0	0	1	2	0	0	0	25	27	17	17	3	3	1	1	31	-14	0.68	-1.647059	0.176471	391.81046	0	391.81046	35.638725	62.533512	56.947674	9.751966	53.682526	5.065188	0	0	0	168.19086	0	40.543346	9.706819	36.484203	0	60.059982	26.53945	78.062386	91.162437	31.029167	3.271739	7.98017	0	6.970751	780
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C(C)C	BACE_781	1	null	7.09691	393.41751	1.2164	5	0	4	29	0	1	4	102.29	71.251999	107.2103	48.34	1	0	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	3	0	0	0	8	1	0	2	5	0	1	0	1	0	0	0	0	1	3	1	1	0	1	0	0	1	0	0	0	0	0	12.4566	0	0	0	22.870701	1.6267	0	1.8777	6.3636	0	-0.574	0	9.2645	0	0	0	0	6.2878	16.7523	2.7178	3.3824	0	16.3342	0	0	17.3083	0	0	0	0	0	4.1522	0	0	0	2.8588	1.6267	0	0.9388	1.2727	0	-0.574	0	9.2645	0	0	0	0	6.2878	5.5841	2.7178	3.3824	0	16.3342	0	0	17.3083	0	0	0	0	0	160	456	197	470	53	20.690184	1.860963	2.04103	0.219846	2,027	4.992611	26.587473	25	2.610489	0.196821	1,493.2026	120.33034	142.65036	64	8,747	15,284	24.047562	12	8,978	26,869	139.79311	92	1,386	107	39.42215	6.602074	2.690416	576	269	9.275862	1.269917	16.242996	9.07825	7.169131	5.04413	3.167773	2.116247	0.560103	0.283695	0.149357	0.073103	0.037268	0.019065	1,577.9333	134.91956	3.102449	900	0.851086	7	5.111111	3.263889	2.159444	1.504167	1.256508	0.777849	0.316744	0.240949	0.082543	0.21875	0.106481	0.061583	0.040744	0.028926	0.025643	0.017286	0.00905	0.012047	0.006879	0.520511	7,399	71.276726	120.33034	87.810471	0	0	16	123	35	0	47	0	0	0	0	7	0	0	0	0	0	0	0	1,578.5272	1,580.2753	1,577.7472	1,909.8739	2,007.3572	2.036228	2.034279	2.03696	1.721918	1.649266	12	6	1	1.594123	20.758783	13.841078	13.004849	11.65907	8.752813	6.908011	20.758783	13.841078	13.004849	11.65907	8.752813	6.321943	0.71582	0.432534	0.270934	0.168972	0.102974	0.062593	3.753628	278.68631	22.146431	8.823897	6.708676	6.738545	0.59994	0.371082	0.198268	0.114971	71.25	0	0	2	2	0	0	0	29	32	22	22	4	4	1	1	40	-18	0.758621	-1.636364	0.181818	449.02777	0	449.02777	46.834496	19.633526	132.00191	43.68758	18.911983	18.943968	0	0	17.775217	151.23909	0	32.578724	46.36557	11.977283	0	8.579997	40.417698	150.86432	97.214432	49.777847	3.271739	7.98017	0	0	781
s1cc(cc1CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1	BACE_782	1	null	7.09691	377.4628	2.3522	4	0	4	27	0	1	4	112.71	60.251999	105.2787	49.431999	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	1	0	0	0	0	2	0	1	0	9	0	0	2	5	0	1	0	1	0	0	0	0	1	2	1	0	0	1	0	0	0	1	0	0	0	0	8.0996	0	2.5184	0	29.2794	0	0	2.1757	10.3041	0	-0.299	0	9.2907	0	0	0	0	6.3973	10.8506	2.8315	0	0	16.262699	0	0	0	2.7189	0	0	0	0	4.0498	0	2.5184	0	3.2533	0	0	1.0879	2.0608	0	-0.299	0	9.2907	0	0	0	0	6.3973	5.4253	2.8315	0	0	16.262699	0	0	0	2.7189	0	0	0	0	148	360.44446	182	385.66666	48	19.879253	1.94012	2.088129	0.224285	1,685	4.80057	25.09445	23	2.596344	0.203908	216.7164	108.01995	129.74266	57.5	7,364	11,668.333	21.336077	10	7,624	18,693	124.81481	82	1,156	99	24.631002	6.295251	2.408333	534	247	9.148149	1.21262	15.08596	8.632465	6.407788	4.834296	3.075764	2.038291	0.558739	0.287749	0.145632	0.075536	0.038934	0.019983	1,307.6	119.66499	3.061338	900	0.863247	6	4.222222	2.923611	1.701111	1.254167	0.922721	0.493977	0.248457	0.145324	0.049485	0.2	0.09596	0.060909	0.03544	0.026128	0.02197	0.014114	0.009202	0.008548	0.006186	0.47227	5,965	65.248177	108.01995	85.75647	0	0	13.694445	56	25	33	0	0	0	0	5	0	0	0	0	0	0	0	0	1,316.512	1,329.0188	1,316.6134	1,495.4613	1,533.8759	1.993468	1.975592	1.993327	1.776406	1.738124	12	6	1	1.566112	19.371851	13.51184	12.324871	11.568892	8.699348	7.131555	19.018297	13.057715	11.747521	10.879533	8.261737	5.821167	0.704381	0.435257	0.266989	0.169993	0.104579	0.063274	3.672042	250.68675	20.759876	8.701742	6.762302	6.690633	0.587899	0.371216	0.205686	0.118935	60.25	0	0	2	2	0	0	0	27	30	22	22	4	4	1	1	40	-18	0.814815	-1.636364	0.181818	414.43079	0	414.43079	40.088085	36.793522	107.92239	29.222477	18.911983	13.263793	1.444944	0	0	166.78358	0	30.791382	28.590353	0.447259	15.935058	36.045715	33.305588	127.86858	86.097252	44.097675	3.271739	7.98017	0	0	782
Clc1scc(c1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1	BACE_783	1	null	7.09691	383.85471	2.279	4	0	3	26	0	1	4	112.71	60.862999	101.721	47.731998	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	1	0	0	1	0	1	0	0	0	9	0	0	2	5	0	1	0	1	0	0	0	0	1	2	1	0	0	1	0	0	0	1	0	0	1	0	3.5498	0	0	0	27.083599	0	0	1.8019	8.1398	0	-0.5286	0	9.0065	0	0	0	0	6.0413	10.6037	2.6416	0	0	15.6533	0	0	0	1.9901	0	0	7.1207	0	3.5498	0	0	0	3.0093	0	0	0.9009	1.628	0	-0.5286	0	9.0065	0	0	0	0	6.0413	5.3018	2.6416	0	0	15.6533	0	0	0	1.9901	0	0	7.1207	0	144	356.04938	177	378.77777	46	19.186106	1.937888	2.091595	0.2283	1,506	4.633846	24.243998	23	2.440021	0.204193	203.80627	102.75163	123.03511	55.833332	6,633	10,644.444	19.130178	10	6,895	17,358.371	115.84615	77	1,010	92	27.675381	6.163838	2.491944	489	225	8.653846	1.168639	13.756818	7.760787	5.892033	4.399537	2.819792	1.831396	0.529108	0.267613	0.137024	0.07096	0.036621	0.018499	1,160.7333	110.09474	3.002276	900	0.80284	6	4.222222	2.923611	1.576111	1.254167	0.881905	0.39066	0.236111	0.129699	0.049485	0.206897	0.098191	0.063557	0.034263	0.026684	0.022613	0.013022	0.010266	0.008647	0.008247	0.484139	5,157	62.758369	102.75163	85.703873	0	0	13.111111	56	25	33	0	38	0	0	5	0	6	0	0	2	0	0	0	1,151.0676	1,173.3706	1,150.8116	1,337.4578	1,370.6815	2.030584	1.99913	2.030877	1.780606	1.742952	11	6	0.833333	1.570869	19.164743	13.26251	12.725866	11.377424	8.650311	7.166843	18.31119	12.519711	11.578419	10.45577	8.023095	5.625322	0.704277	0.431714	0.269266	0.168641	0.104196	0.063206	3.589904	239.13669	20.237688	8.366574	6.766717	6.512312	0.593844	0.368443	0.206474	0.120664	60.861111	0	0	2	2	0	0	0	26	29	22	22	4	4	1	1	40	-18	0.846154	-1.636364	0.181818	371.35132	0	371.35132	25.618038	36.793522	107.92239	29.222477	18.911983	13.263793	0	0	0.715659	138.90344	0	30.791382	28.590353	0.447259	15.935058	52.647068	29.141264	71.636429	86.812912	44.097675	3.271739	7.98017	0	0	783
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(C)C)ccc2)C1	BACE_784	1	null	7.09691	563.62512	2.0327	4	3	12	38	0	5	3	126.83	106.139	137.0103	60.080002	1	0	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	1	0	1	0	1	0	0	0	3	0	5	0	6	5	0	0	6	0	1	0	1	1	0	0	0	0	0	0	0	1	1	3	0	4	0	1	0	0	0	12.3257	0	10.0379	0	21.652	4.5772	0	0	8.9164	0	-4.0433	0	9.2018	4.9469	0	0	0	0	0	0	0	17.4911	17.5298	23.9851	0	68.2024	0	0.0621	0	0	0	4.1086	0	2.0076	0	3.6087	0.9154	0	0	1.4861	0	-4.0433	0	9.2018	4.9469	0	0	0	0	0	0	0	17.4911	17.5298	7.995	0	17.0506	0	0.0621	0	0	0	194	617.1322	222	481.63635	59	24.96685	1.747127	1.92904	0.200133	5,236	7.44808	34.649769	24	3.271781	0.230625	260,276.97	161.25294	212.73082	87.333336	21,468	38,616	48.293629	14	21,486	68,007.094	275.57895	196	3,024	206	79.357826	6.545588	6.002116	1,146	558	14.684211	2.401662	21.633152	12.458402	9.912313	6.403034	4.614891	2.738654	0.569294	0.31146	0.1739	0.094162	0.054293	0.030429	4,479.1665	199.55937	6.359335	216	0.93438	11	4.222222	3.375	2.631111	1.541667	1.282449	0.788194	0.624843	0.4125	0.417406	0.275	0.074074	0.057203	0.04616	0.02613	0.021024	0.01359	0.013018	0.009167	0.009487	0.535365	28,904	88.461197	161.25294	122.02145	0	0	23.861111	9	71	11	62	0	0	90	30	171	0	0	37	0	27	0	0	4,316.834	4,391.3901	4,312.5845	6,111.3433	6,493.374	1.884186	1.849486	1.885513	1.375202	1.305037	19	10	0.9	1.56161	28.323481	18.563354	18.106636	13.311922	11.011224	7.905092	28.034805	17.86643	17.318348	12.606803	10.124598	7.158054	0.737758	0.446661	0.303831	0.185394	0.119113	0.079534	4.578476	355.2941	32.77515	14.944863	13.204329	12.890004	0.589004	0.322223	0.166801	0.094821	105.84259	0	0	0	3	0	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	675.29376	1.780932	673.51288	68.101547	80.971527	79.82579	19.503931	59.347927	20.494913	0	0	17.775217	329.27295	47.927597	12.853045	34.672932	54.055416	0	17.159994	69.469902	159.36412	210.72221	33.514153	0.980913	8.188327	0	26.385181	784
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)CC	BACE_785	1	null	7.091515	618.73651	6.1927	4	3	13	45	0	2	5	104.07	106.586	164.69031	77.154999	1	0	1	0	1	1	0	1	1	1	1	0	0	1	1	0	0	0	1	1	1	1	1	0	0	1	0	0	0	0	0	3	0	7	0	11	2	0	2	6	2	1	0	0	1	1	0	0	0	1	1	1	1	2	0	0	2	0	0	0	0	0	13.8654	0	19.733	0	38.5686	2.0144	0	2.0984	10.7685	3.3641	1.9493	0	0	5.3824	5.8564	0	0	0	6.314	3.8138	2.9975	18.124001	35.871799	0	0	35.618698	0	0	0	0	0	4.6218	0	2.819	0	3.5062	1.0072	0	1.0492	1.7948	1.6821	1.9493	0	0	5.3824	5.8564	0	0	0	6.314	3.8138	2.9975	18.124001	17.9359	0	0	17.809401	0	0	0	0	0	238	623	283	603	73	32.016106	1.881533	2.036981	0.176732	7,682	7.759596	39.18293	32	3.25478	0.197902	34,176.512	210.29128	261.54456	98.5	32,719	52,245	57.790619	16	34,163	85,998	341.42221	227	5,149	285	66.756485	6.834364	2.399335	1,459	682	15.155556	1.988148	26.101038	15.729968	12.124049	8.754598	5.85583	3.908367	0.580023	0.32102	0.173201	0.095159	0.05092	0.028322	6,827.3564	504.99997	5.858589	3,132	0.963059	10.5	5.444445	4.243055	2.765556	1.9275	1.330884	0.95316	0.833255	0.582184	0.590972	0.214286	0.08126	0.058124	0.037884	0.026047	0.017745	0.012881	0.010821	0.007561	0.007481	0.46661	42,227	110.36366	210.29128	135.75536	0	0	24.75	54	77	0	94	0	0	20	0	54	0	0	0	0	4	0	0	6,441.4761	6,450.6572	6,439.5952	8,341.832	8,879.3779	1.493381	1.491344	1.493632	1.159841	1.091905	20	10	1	1.255916	32.139252	21.634197	19.662584	16.350832	12.982619	9.550092	32.139252	21.634197	19.662584	15.872279	12.982619	9.208926	0.714206	0.441514	0.280894	0.17834	0.112892	0.070297	5.151923	476.01907	36.170227	18.03948	14.491298	14.499825	0.582743	0.346135	0.186319	0.107465	108.08334	1	0	1	3	0	0	0	45	49	24	25	5	4	0.8	1.25	46	-21	0.533333	-1.75	0.166667	778.39044	6.230293	772.16016	77.674507	88.322083	124.06232	26.99811	11.694026	11.360349	0	0	35.550434	402.72861	18.41943	35.318058	52.476162	0	0	50.8008	73.288239	313.97009	153.6136	29.942226	0	15.87979	0	34.682064	785
O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(C)c1cc(ccc1)C(C)C)C	BACE_786	1	null	7.080922	532.6936	5.035	5	3	6	39	0	3	4	97.290001	83.167999	141.9072	70.129997	1	0	1	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	4	0	6	0	10	4	0	1	7	0	0	0	0	1	1	0	0	0	1	0	0	1	1	2	0	0	0	0	0	0	0	19.4282	0	16.308399	0	41.064899	7.3205	0	1.3133	18.0229	0	0	0	0	5.4328	6.1424	0	0	0	6.6396	0	0	18.252399	18.0996	18.253401	0	0	0	0	0	0	0	4.857	0	2.7181	0	4.1065	1.8301	0	1.3133	2.5747	0	0	0	0	5.4328	6.1424	0	0	0	6.6396	0	0	18.252399	18.0996	9.1267	0	0	0	0	0	0	0	198	465	226	468	61	27.739439	1.902439	2.036571	0.189868	5,198	7.014845	34.947643	24	3.089281	0.207415	3,342.3757	171.36092	217.19135	83.5	22,154	32,985	39.216305	12	23,098	50,462	266.56412	182	3,298	199	39.660675	6.382713	2.10482	1,101	518	13.282051	1.879027	23.522066	14.035611	10.823202	7.218728	4.810431	2.987362	0.60313	0.334181	0.189881	0.103125	0.055935	0.032471	3,981.8789	256.311	5.265578	3,168	1.002544	8.5	3.777778	2.4375	2.177778	1.5625	0.937143	0.711806	0.698917	0.3425	0.264463	0.202381	0.066277	0.039959	0.035701	0.023674	0.013987	0.010169	0.010432	0.006227	0.006011	0.408807	26,221	93.033943	171.36092	116.9152	0	0	20.75	18	64	0	0	0	0	38	0	0	0	0	0	0	0	0	0	4,418.8213	4,422.5889	4,419.604	5,647.4668	5,946.7031	1.634842	1.633411	1.634551	1.282086	1.21801	17	9	0.888889	1.393959	27.777445	18.778898	17.000072	13.443378	10.646455	7.610356	27.777445	18.778898	17.000072	13.443378	10.646455	7.610356	0.712242	0.447117	0.298247	0.192048	0.123796	0.082721	4.702574	379.44977	31.925171	16.011696	13.235152	13.10708	0.578266	0.326413	0.168111	0.096025	83.166664	0	0	0	3	0	0	1	39	42	28	30	4	2	0.5	2	58	-28	0.717949	-2	0.071429	724.99927	1.780932	723.21832	82.910614	102.43847	77.959541	19.503931	10.296313	5.065188	4.988153	0	7.407086	414.42993	37.923359	17.938335	16.22077	0	0	63.511436	79.889915	229.7458	203.0634	28.755558	7.407086	15.87979	0	24.663788	786
S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC1CCOCC1)Cc1ccccc1)(=O)=O	BACE_788	1	null	7.065502	556.69348	1.8435	4	3	10	39	1	3	5	131.85001	90.084999	145.4944	66.732002	1	0	1	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	0	0	1	1	1	1	0	0	0	0	1	0	0	1	0	10	0	8	3	0	1	4	2	0	0	0	1	1	0	0	0	0	0	1	1	3	2	0	0	0	0	1	0	0	4.5819	0	26.874701	0	30.197201	5.3423	0	1.148	8.6321	4.2094	0	0	0	5.438	6.0321	0	0	0	0	0	3.6536	17.943701	49.637798	16.519899	0	0	0	0	-3.1408	0	0	4.5819	0	2.6875	0	3.7747	1.7808	0	1.148	2.158	2.1047	0	0	0	5.438	6.0321	0	0	0	0	0	3.6536	17.943701	16.5459	8.2599	0	0	0	0	-3.1408	0	0	208	507.02368	244	428.07693	65	28.720268	1.958159	2.08844	0.186597	5,208	7.02834	35.012524	29	3.064803	0.207954	1,315.0471	173.39047	217.12303	84.166664	22,717	34,494.383	44.895462	13	24,207	55,392.383	267.07693	185	3,201	213	55.122169	6.605406	5.501325	1,087	498	12.769231	2.043392	22.642046	14.405875	11.188505	8.198749	5.766349	3.754798	0.580565	0.33502	0.183418	0.103782	0.056533	0.0298	4,344.5474	368.45105	5.346302	6,840	1.005061	8.5	4	3.041667	2.611667	1.534722	1.334739	0.602466	0.526077	0.534383	0.311507	0.197674	0.065574	0.046795	0.042124	0.025159	0.021881	0.010211	0.009565	0.009213	0.00528	0.428197	26,349	95.257492	173.39047	126.88899	0	0	21.027779	20	119	19	0	0	0	123	33	0	0	0	0	0	0	0	0	4,278.7871	4,371.2944	4,279.4634	5,621.0259	5,809.3242	1.494736	1.464647	1.494497	1.145115	1.105592	16	8	1	1.226385	27.657202	19.679186	18.738087	14.964884	12.323518	9.588258	27.407202	18.825632	17.428919	14.146939	11.519826	8.48541	0.702749	0.437805	0.28572	0.179075	0.112939	0.070127	4.787361	394.46512	30.941406	14.314396	11.955393	11.356604	0.582814	0.33296	0.180016	0.107327	89.638885	0	0	1	3	1	0	0	39	43	25	30	5	0	0	0	60	-30	0.641026	-2.4	0	670.99823	1.780932	669.21729	72.315094	77.329224	123.0796	19.376854	9.30547	5.065188	4.298225	0	0	360.22858	28.122749	17.938335	15.23396	33.795429	0	53.205711	39.679878	177.01645	239.30359	25.527817	0	16.510536	0	24.663788	788
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C1CC1	BACE_789	1	null	7.063486	421.4689	4.7137	4	0	4	32	0	1	6	77.050003	69.085999	118.1279	58.532001	0	0	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	13	1	0	1	8	0	1	0	1	0	0	0	0	1	3	0	0	0	0	0	0	1	0	0	0	0	0	0	0	3.0685	0	42.882801	2.1393	0	1.2218	14.527	0	-0.004	0	9.4714	0	0	0	0	6.7127	17.507299	0	0	0	0	0	0	17.691099	0	0	0	0	0	0	0	3.0685	0	3.2987	2.1393	0	1.2218	1.8159	0	-0.004	0	9.4714	0	0	0	0	6.7127	5.8358	0	0	0	0	0	0	17.691099	0	0	0	0	0	184	452	229	492	60	25.542213	2.121547	2.221526	0.197866	2,573	5.1875	28.825359	31	2.62712	0.184181	34.871193	141.34671	161.87785	68	11,780	19,061	27.5625	12	12,937	33,396	160.8125	102	1,882	134	30.443747	6.888042	2.208587	685	302	9.4375	1.3125	17.241287	10.636737	8.321464	6.458341	4.757605	2.993745	0.53879	0.287479	0.151299	0.079733	0.042479	0.021852	1,921.2701	242.27887	2.936568	18,792	0.862438	6	4.277778	3.458333	1.767222	1.375278	0.996871	0.622484	0.341167	0.205934	0.085199	0.162162	0.082265	0.057639	0.028051	0.02183	0.016079	0.011116	0.007582	0.006643	0.005012	0.393366	9,632	82.18055	141.34671	96.977745	0	0	15.5	68	0	0	36	0	0	0	0	0	0	0	0	0	0	0	0	2,014.8572	2,016.0919	2,013.8815	2,208.9043	2,269.6868	1.661366	1.660513	1.661939	1.535104	1.501349	12	6	1	1.308549	21.708532	15.66467	14.368549	12.993651	11.476116	8.221982	21.708532	15.66467	14.368549	12.418736	11.476116	7.966442	0.678392	0.423369	0.261246	0.159215	0.102465	0.060813	4.155214	337.38394	22.408001	10.28137	7.2211	7.19953	0.590199	0.368321	0.218355	0.125881	70.583336	1	0	1	4	0	0	0	32	37	30	31	6	5	0.833333	1.2	57	-26	0.9375	-1.733333	0.166667	439.70572	4.449362	435.25635	15.61037	71.11351	98.49704	37.215046	23.915787	18.943968	4.988153	0	17.775217	151.64662	0	32.001633	36.658752	0	0	42.899986	50.467552	95.451591	131.50343	50.722771	0	0	0	0	789
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1	BACE_791	1	null	7.060481	510.6369	2.096	4	3	13	36	0	6	3	95.480003	89.333	131.8381	56.389	1	0	1	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	3	0	10	0	3	6	0	2	3	0	0	0	0	1	1	0	0	0	0	1	0	1	2	1	0	2	0	0	0	0	0	14.3794	0	29.3283	0	8.3689	9.3193	0	3.4363	2.96	0	0	0	0	5.158	6.2599	0	0	0	0	4.0988	0	18.278	37.219799	10.0063	0	35.530102	0	0	0	0	0	4.7931	0	2.9328	0	2.7896	1.5532	0	1.7182	0.9867	0	0	0	0	5.158	6.2599	0	0	0	0	4.0988	0	18.278	18.6099	10.0063	0	17.7651	0	0	0	0	0	180	485	208	418	53	24.273703	1.8	1.962599	0.20297	4,293	6.814286	32.891586	21	3.103799	0.218354	15,148.167	149.98936	196.21594	80.5	17,664	28,141	42.555557	12	17,694	44,068	238.5	156	2,970	210	63.925152	6.256669	2.375762	1,004	486	13.5	1.777778	21.719671	13.417754	10.286688	7.454867	4.728027	3.624731	0.603324	0.353099	0.197821	0.112953	0.06304	0.039832	3,840.8999	180.37708	4.900163	150	1.059296	8	4	3.354167	1.993333	1.486944	0.947846	0.885488	0.572452	0.44284	0.313337	0.210526	0.076923	0.063286	0.036914	0.027536	0.016926	0.015267	0.00987	0.008516	0.007287	0.465764	21,070	82.829048	149.98936	109.13289	0	0	21.25	14	57	0	46	0	0	42	0	72	0	0	0	0	4	0	0	3,848.988	3,853.991	3,847.2634	5,041.0029	5,359.5557	1.824111	1.821822	1.824654	1.405489	1.32493	18	9	1	1.639601	26.241911	17.226784	15.294493	12.412704	9.145848	6.921195	26.241911	17.226784	15.294493	12.412704	9.145848	6.232362	0.728942	0.453336	0.294125	0.188071	0.121945	0.076943	4.473143	330.61383	30.424158	14.876939	13.498592	12.572731	0.572784	0.331744	0.175867	0.097503	89.333336	0	0	2	1	0	0	0	36	38	16	16	3	3	1	1	29	-13	0.444444	-1.625	0.1875	705.06403	1.780932	703.28308	92.602348	42.37849	104.72923	0	2.646255	11.360349	0	0	35.550434	415.79694	28.423664	42.655674	36.25539	0	0	29.510172	47.624382	321.09192	120.26598	30.424416	0	24.148668	0	24.663788	791
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOC1	BACE_793	1	null	7.055517	487.60181	2.9106	3	3	9	35	0	3	4	75.169998	83.250999	130.3968	58.701	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	1	0	1	0	0	0	0	0	1	0	10	0	7	3	0	1	5	0	1	0	0	1	1	0	0	0	0	0	0	1	1	1	0	2	0	0	0	0	0	3.8275	0	31.0247	0	26.457899	4.6705	0	1.3576	9.7275	0	1.9638	0	0	5.6993	5.7995	0	0	0	0	0	0	17.981199	16.4559	8.8893	0	34.736099	0	0	0	0	0	3.8275	0	3.1025	0	3.7797	1.5568	0	1.3576	1.9455	0	1.9638	0	0	5.6993	5.7995	0	0	0	0	0	0	17.981199	16.4559	8.8893	0	17.368099	0	0	0	0	0	182	463	211	412	53	25.136749	1.917808	2.050724	0.199455	3,873	6.509244	32.006508	24	2.905041	0.214794	1,506.793	147.39973	188.34482	77	16,610	26,934	35.808979	11	17,317	44,770	221.31429	156	2,286	137	49.631718	5.711785	2.336731	896	419	11.971429	1.689796	20.441561	12.772316	10.198788	7.589574	5.397389	3.492366	0.584045	0.336114	0.19243	0.113277	0.065029	0.037961	3,387.3333	241.96097	5.597481	1,080	1.008341	8.5	3.777778	2.340278	1.645556	1.506944	0.885624	0.641546	0.471175	0.316242	0.284971	0.223684	0.071279	0.044156	0.029919	0.02691	0.015537	0.011664	0.009239	0.007354	0.006951	0.439743	18,270	82.708282	147.39973	105.77962	0	0	19.5	4	32	0	28	0	0	28	0	60	0	0	0	0	4	0	0	3,384.0596	3,387.6975	3,382.1013	4,093.4836	4,297.3213	1.578211	1.576666	1.578801	1.317777	1.259645	15	8	0.875	1.386425	24.838287	16.842974	15.515944	12.085313	9.833055	7.009074	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92303	27.904806	13.100196	12.31552	10.444527	0.579376	0.326419	0.181718	0.100588	83.25	0	0	1	3	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	634.52185	1.780932	632.74091	69.470917	71.162086	78.810722	0	7.938765	11.360349	0	0	35.550434	360.22858	28.423664	24.717337	35.550434	0	0	30.189354	48.544914	244.08731	158.87447	23.302103	7.98017	8.188327	0	24.663788	793
O=C(NCc1cccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C	BACE_794	1	null	7.055517	410.5108	4.4106	3	2	6	31	0	1	4	80.900002	66.835999	124.8283	59.195999	1	0	1	0	1	1	0	1	1	1	0	0	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	2	0	2	0	12	1	0	1	6	2	0	0	1	0	1	0	0	0	2	0	0	0	1	0	0	0	0	0	0	0	0	8.815	0	4.4536	0	43.094101	1.3996	0	1.4958	14.1983	4.2672	0	0	9.8444	0	5.4392	0	0	0	12.2662	0	0	0	16.763201	0	0	0	0	0	0	0	0	4.4075	0	2.2268	0	3.5912	1.3996	0	1.4958	2.3664	2.1336	0	0	9.8444	0	5.4392	0	0	0	6.1331	0	0	0	16.763201	0	0	0	0	0	0	0	0	162	382	189	409	49	22.769625	1.957895	2.084448	0.209567	3,036	6.529032	29.513546	22	3.099876	0.249759	236.8206	121.46336	162.9478	65	13,235	20,603	34.809574	10	13,992	33,508	195.87097	140	1,732	149	23.25882	5.579459	1.683323	881	406	13.096774	2.106139	17.799793	10.428096	7.939385	5.54646	3.751659	2.097692	0.574187	0.306709	0.168923	0.090926	0.049364	0.026553	2,430.2666	194.9911	5.580641	1,260	0.920126	6	3.777778	1.75	1.831111	1.125	0.72898	0.486111	0.381708	0.256875	0.185797	0.176471	0.080378	0.035714	0.043598	0.026786	0.018224	0.013503	0.011567	0.008286	0.006636	0.414528	15,006	71.109177	121.46336	92.276642	0	0	15.5	38	20	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,415.7261	2,417.1445	2,415.9448	2,746.8823	2,837.051	1.579643	1.578748	1.579506	1.398156	1.356246	17	9	0.888889	1.254939	21.794317	15.00804	13.499311	11.44945	8.984612	6.034239	21.794317	15.00804	13.499311	11.44945	8.984612	6.034239	0.703043	0.441413	0.287219	0.187696	0.118219	0.076383	4.28762	274.13937	24.134949	11.421457	9.795919	8.892139	0.582066	0.339974	0.17335	0.097366	66.833336	0	0	0	4	0	0	0	31	34	22	23	4	3	0.75	1.333333	43	-20	0.709677	-1.818182	0.136364	505.97043	0	505.97043	35.754032	98.653023	96.433945	21.84379	13.807747	0	4.298225	0	7.026261	228.15343	0	47.01215	9.441768	0	0	61.785709	60.356419	148.81627	133.44411	37.133846	0	7.98017	0	0	794
Fc1c(cccc1OC)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1	BACE_796	1	null	7.05	415.4628	3.064	4	0	4	31	0	1	5	76.099998	69.585999	116.4442	54.706001	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	0	3	0	11	0	0	2	6	0	1	0	1	0	0	0	0	2	1	1	0	0	0	1	0	1	0	0	0	0	0	3.3875	0	7.3939	0	36.731998	0	0	3.6685	9.43	0	0.0603	0	9.7943	0	0	0	0	13.8624	5.7577	3.5579	0	0	0	7.3219	0	18.0653	0	0	0	0	0	3.3875	0	2.4646	0	3.3393	0	0	1.8342	1.5717	0	0.0603	0	9.7943	0	0	0	0	6.9312	5.7577	3.5579	0	0	0	7.3219	0	18.0653	0	0	0	0	0	172	450	213	474	59	23.750454	2.032787	2.151454	0.205194	2,409	5.180645	28.095768	27	2.606748	0.19121	83.773506	133.92612	155.84061	67	10,692	17,673	25.427679	11	11,358	30,610	155.41936	105	1,563	124	31.909386	7.003844	2.153972	656	297	9.580646	1.325702	17.12459	10.166318	7.52944	5.812133	4.270247	2.588716	0.552406	0.290466	0.147636	0.076475	0.04106	0.021046	1,816.4597	191.47794	3.431766	6,264	0.871399	5.5	4.666667	3.611111	1.922222	1.111667	0.814014	0.60941	0.361576	0.235008	0.139478	0.157143	0.091503	0.061205	0.031512	0.018528	0.015359	0.01385	0.009515	0.007344	0.006642	0.405959	9,110	78.339058	133.92612	95.024734	0	0	16	39	47	0	42	0	0	0	0	3	0	0	0	0	0	0	0	1,880.4286	1,882.032	1,879.5894	2,235.9993	2,333.1775	1.798969	1.797648	1.799533	1.552448	1.497771	12	6	1	1.413071	21.424074	15.147033	13.429331	12.417447	10.845042	7.633754	21.424074	15.147033	13.429331	12.417447	10.845042	7.43377	0.691099	0.432772	0.26332	0.163387	0.104279	0.062998	3.981446	314.1814	22.719538	9.664142	6.728537	7.082737	0.581665	0.37188	0.221326	0.125308	69.583336	0	0	1	4	0	0	0	31	35	27	29	5	3	0.6	1.666667	55	-26	0.870968	-1.925926	0.111111	466.44717	0	466.44717	43.366047	71.11351	58.377903	31.595757	28.618801	10.745362	0	0	17.775217	204.85458	9.751966	32.001633	27.929295	0	0	42.899986	46.018188	93.246262	173.17093	32.477009	8.951914	0	0	0	796
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C	BACE_797	1	null	7.045757	616.6958	2.1289	5	3	12	43	1	3	4	138	114.753	156.96249	72.168999	1	0	1	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	1	0	0	2	0	7	0	10	2	0	2	8	0	0	0	0	1	1	0	0	0	0	1	0	1	4	1	0	2	0	0	1	0	0	7.2477	0	15.6396	0	32.4006	1.6069	0	1.7983	11.9307	0	0	0	0	4.81	5.6209	0	0	0	0	3.1054	0	17.500999	67.676498	7.9615	0	34.9856	0	0	-2.8346	0	0	3.6239	0	2.2342	0	3.2401	0.8035	0	0.8991	1.4913	0	0	0	0	4.81	5.6209	0	0	0	0	3.1054	0	17.500999	16.9191	7.9615	0	17.4928	0	0	-2.8346	0	0	222	651.02368	256	516.9231	68	29.531199	1.823322	1.98729	0.184018	6,874	7.612403	37.898933	28	3.191076	0.202984	105,086.23	195.38542	247.13548	95.166664	28,906	49,591.23	54.239048	15	29,810	87,222.617	319.72092	214	4,546	259	85.384964	6.555958	5.394295	1,266	601	13.976745	2.027042	24.354006	14.587774	11.365909	7.989306	5.664681	3.206507	0.566372	0.317126	0.17486	0.099866	0.056086	0.030832	6,055	354.69434	5.715581	1,296	0.951377	11.5	4.888889	3.5625	2.542222	2.006944	1.426939	0.725694	0.826153	0.509375	0.454852	0.25	0.075214	0.05239	0.038519	0.029954	0.019819	0.009941	0.01271	0.007603	0.006689	0.496149	37,034	103.53947	195.38542	137.88235	0	0	25.027779	18	116	17	50	0	0	136	38	132	0	0	24	0	4	0	0	5,610.5029	5,731.8872	5,608.4624	7,381.8638	7,719.0522	1.717979	1.683576	1.718369	1.322498	1.26628	18	9	1	1.412157	31.39769	21.265844	20.584242	15.957652	13.168574	8.612001	31.14769	20.444729	19.279554	14.855189	12.152093	7.988875	0.724365	0.444451	0.296609	0.18569	0.120318	0.076816	4.964449	433.87811	36.222439	16.978306	14.780197	14.302223	0.587154	0.332215	0.171679	0.093994	114.30556	0	0	0	4	0	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	721.06561	1.780932	719.28473	67.386917	102.66863	125.9049	9.751966	10.007607	21.1099	0	0	35.550434	348.68527	28.171394	35.876671	42.329433	33.175568	0	17.159994	85.78997	193.78992	203.33076	35.244987	5.653355	15.87979	0	24.663788	797
O(C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_798	1	null	7.045757	402.4458	2.7006	5	0	5	30	0	1	4	90.040001	68.585999	112.8408	53.525002	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	3	0	0	0	11	0	0	2	6	0	1	0	1	0	0	0	0	1	1	1	0	0	1	2	0	0	0	0	0	0	0	10.8717	0	0	0	36.9417	0	0	2.1298	11.3981	0	-0.4048	0	9.4247	0	0	0	0	6.5022	5.7482	2.84	0	0	16.658899	15.6022	0	0	0	0	0	0	0	3.6239	0	0	0	3.3583	0	0	1.0649	1.8997	0	-0.4048	0	9.4247	0	0	0	0	6.5022	5.7482	2.84	0	0	16.658899	7.8011	0	0	0	0	0	0	0	162	438	199	456	56	21.671013	1.904762	2.059302	0.214813	2,245	5.16092	27.443354	24	2.681194	0.197038	723.87292	125.69626	149.59175	65	9,663	16,300	26.288889	11	9,934	27,895	149.66667	97	1,580	120	30.443766	6.487411	2.572814	631	295	9.833333	1.377778	16.994589	9.379001	6.93685	5.31658	3.602707	2.176524	0.566486	0.284212	0.144518	0.075951	0.04003	0.020533	1,733.3667	143.49741	3.198043	1,080	0.852636	6.5	4.888889	3.236111	1.984444	1.57	1.145397	0.755279	0.373417	0.212816	0.103051	0.19697	0.101852	0.057788	0.036081	0.028545	0.022459	0.01607	0.009827	0.008513	0.007361	0.478103	8,469	73.656281	125.69626	91.638069	0	0	16	30	77	0	0	0	0	16	0	0	0	0	0	0	0	0	0	1,737.7084	1,738.6882	1,737.9465	2,117.2061	2,205.2878	2.028918	2.027885	2.02868	1.719507	1.661352	13	7	0.857143	1.583168	21.302753	14.506404	12.809903	11.949563	9.651566	6.746292	21.302753	14.506404	12.809903	11.949563	9.651566	6.546308	0.710092	0.439588	0.266873	0.170708	0.10724	0.064815	3.851693	289.45734	23.168043	9.868055	6.75	7.620785	0.583871	0.375114	0.208173	0.115037	68.583336	0	0	1	3	0	0	0	30	33	23	23	4	4	1	1	42	-19	0.766667	-1.652174	0.173913	474.31979	0	474.31979	51.00531	71.11351	76.956314	41.347721	18.911983	10.130377	0	0	0	204.85458	19.503931	40.23315	9.706819	0.447259	0	42.899986	41.568829	94.377449	184.12837	30.202101	3.271739	7.98017	0	0	798
O1CCOc2c1cc(cc2)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_799	1	null	7.045757	400.4299	2.5192	5	0	3	30	0	1	5	90.040001	67.585999	110.8718	52.750999	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	1	0	2	0	11	0	0	2	6	0	1	0	1	0	0	0	0	1	1	1	0	0	1	2	0	0	0	0	0	0	0	3.6847	0	3.7207	0	36.537102	0	0	2.078	11.1194	0	-0.4258	0	9.3628	0	0	0	0	6.4363	5.7216	2.8093	0	0	16.5165	15.6905	0	0	0	0	0	0	0	3.6847	0	1.8604	0	3.3216	0	0	1.039	1.8532	0	-0.4258	0	9.3628	0	0	0	0	6.4363	5.7216	2.8093	0	0	16.5165	7.8453	0	0	0	0	0	0	0	168	444	207	472	56	23.057306	2.033898	2.156695	0.208255	2,237	5.142529	27.495611	27	2.681194	0.196716	84.3386	126.99626	149.50853	65	10,045	16,674	25.684444	11	10,793	29,284	149.13333	97	1,564	120	31.691866	6.501396	2.548721	656	295	9.833333	1.377778	16.408802	9.639854	7.225525	5.475215	3.80984	2.27906	0.54696	0.283525	0.14451	0.075003	0.039686	0.020349	1,649.9143	179.37097	3.197157	6,300	0.850575	6	4.666667	2.986111	1.886667	1.417222	1.044172	0.649376	0.344443	0.204066	0.06183	0.176471	0.093333	0.053323	0.035597	0.026245	0.020474	0.013817	0.009064	0.008163	0.004416	0.436487	8,441	75.056282	126.99626	91.738579	0	0	15.5	30	77	0	0	0	0	16	0	0	0	0	0	0	0	0	0	1,740.7084	1,741.6761	1,740.9408	2,110.5813	2,196.7317	1.774529	1.773627	1.774318	1.500325	1.449251	13	7	0.857143	1.389768	20.716969	14.592191	13.277864	12.300638	10.160753	7.063	20.716969	14.592191	13.277864	12.300638	10.160753	6.863016	0.690566	0.429182	0.265557	0.168502	0.105841	0.06414	3.964866	297.91525	21.82526	9.0944	6.75	6.616255	0.590537	0.369032	0.206742	0.117367	67.583336	0	0	1	4	0	0	0	30	34	27	29	5	3	0.6	1.666667	55	-26	0.9	-1.925926	0.111111	440.6922	0	440.6922	39.292587	71.11351	76.956314	41.347721	18.911983	10.130377	0	0	0	182.93971	19.503931	40.23315	9.706819	0.447259	0	42.899986	41.568829	68.990173	175.88805	30.202101	3.271739	7.98017	0	0	799
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCC	BACE_800	1	null	7.045757	373.39639	4.5697	3	0	6	27	1	1	3	67.919998	71.084999	97.647301	44.705002	1	0	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	0	2	0	8	1	0	2	4	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	2	0	0	0	0	0	8.2814	0	5.604	0	26.5826	-2.2436	0	2.0561	7.4709	0	-0.3958	0	9.297	0	0	0	0	6.3866	0	2.7859	0	0	16.3666	6.0017	0	29.7565	0	0	0	0	0	4.1407	0	2.802	0	3.3228	-2.2436	0	1.0281	1.8677	0	-0.3958	0	9.297	0	0	0	0	6.3866	0	2.7859	0	0	16.3666	6.0017	0	14.8782	0	0	0	0	0	142	432	171	399	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	13,571	25.061728	10	7,248	24,020	130.66667	84	1,260	111	38.827869	6.150534	4.246809	545	263	9.740741	1.434842	15.154569	8.664097	6.397841	4.620741	3.202243	1.949267	0.56128	0.298762	0.15233	0.079668	0.042697	0.021902	1,389.6	86.250343	3.02202	180	0.896286	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	0	0	15.75	6	30	0	54	0	0	7	0	22	0	0	0	0	2	0	0	1,391.7024	1,393.5034	1,390.1144	1,809.7354	1,921.1377	2.245837	2.243488	2.247567	1.797292	1.710438	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	71.083336	0	0	1	2	0	0	0	27	29	17	17	3	3	1	1	31	-14	0.62963	-1.647059	0.176471	444.53894	0	444.53894	44.537449	62.533512	56.947674	9.751966	53.682526	5.065188	0	0	0	212.02063	0	40.543346	9.706819	36.484203	0	66.235069	29.263084	121.89215	91.162437	31.029167	3.271739	7.98017	0	6.970751	800
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCCC	BACE_801	1	null	7.045757	401.44958	5.4821	3	0	8	29	1	1	3	67.919998	74.084999	106.8493	48.375	1	0	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	0	4	0	8	1	0	2	4	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	2	0	0	0	0	0	8.5569	0	12.5894	0	27.3496	-2.2238	0	2.1675	7.8171	0	-0.35	0	9.43	0	0	0	0	6.5202	0	2.8518	0	0	16.660601	6.0863	0	30.086201	0	0	0	0	0	4.2784	0	3.1473	0	3.4187	-2.2238	0	1.0837	1.9543	0	-0.35	0	9.43	0	0	0	0	6.5202	0	2.8518	0	0	16.660601	6.0863	0	15.0431	0	0	0	0	0	150	440	179	407	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	64.5	9,217	16,345	30.846611	10	9,102	27,594	153.79311	99	1,589	148	39.654778	6.253029	4.247664	661	320	11.034483	1.633769	16.568783	9.664097	7.104948	5.151072	3.492692	2.173059	0.571337	0.311745	0.161476	0.085851	0.04536	0.02362	1,799.3334	104.23069	3.508567	180	0.935235	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	87.691978	0	0	16.75	6	30	0	54	0	0	7	0	22	0	0	0	0	2	0	0	1,803.3334	1,805.2777	1,801.6245	2,255.8154	2,376.2947	2.143972	2.142065	2.145369	1.768795	1.6937	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	74.083336	0	0	1	2	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	497.26743	0	497.26743	53.436172	62.533512	56.947674	9.751966	53.682526	5.065188	0	0	0	255.85039	0	40.543346	9.706819	36.484203	0	70.684433	33.712444	165.72192	91.162437	31.029167	3.271739	7.98017	0	6.970751	801
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1	BACE_805	1	null	7.040958	545.71393	0.4096	4	4	11	38	0	3	4	132.96001	87.250999	148.4684	65.422997	1	0	1	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	0	1	0	0	1	0	11	0	8	3	0	1	4	0	0	0	0	1	2	0	0	0	0	1	0	1	3	1	0	0	0	0	1	0	0	4.6134	0	29.681601	0	31.100401	5.3178	0	1.3324	9.5534	0	0	0	0	5.4668	12.2902	0	0	0	0	3.4646	0	18.0837	52.9067	8.9376	0	0	0	0	-2.5872	0	0	4.6134	0	2.6983	0	3.8876	1.7726	0	1.3324	2.3883	0	0	0	0	5.4668	6.1451	0	0	0	0	3.4646	0	18.0837	17.635599	8.9376	0	0	0	0	-2.5872	0	0	194	459.02368	223	373.92307	58	27.21619	1.924051	2.046673	0.191684	4,848	6.896159	34.261684	24	2.987656	0.207954	1,109.0199	164.38077	209.8398	81.666664	20,657	30,801.309	43.202217	11	21,505	47,600.152	255.1579	176	3,008	188	53.834599	6.572889	5.190547	1,021	480	12.631579	1.775623	22.440905	14.276617	10.889131	7.938683	5.716098	3.097004	0.59055	0.34821	0.194449	0.11341	0.064956	0.034411	4,224.6665	278.8302	5.217396	1,296	1.044631	8	4	2.375	2.128889	1.6875	1.04	0.637153	0.587302	0.38125	0.276706	0.195122	0.071429	0.040948	0.038016	0.027664	0.016	0.010114	0.010126	0.006689	0.005031	0.416107	23,796	89.896294	164.38077	123.3125	0	0	20.777779	36	130	22	0	0	0	88	31	0	0	0	0	0	0	0	0	4,015.8884	4,118.4312	4,016.5503	5,293.0879	5,506.4458	1.692402	1.651437	1.692126	1.291307	1.240552	16	8	1	1.403114	27.209608	19.17362	17.798983	14.235938	11.67414	7.557767	26.959608	18.352505	16.494297	13.133476	10.657658	6.930226	0.709463	0.447622	0.294541	0.187621	0.12111	0.077003	4.689386	366.04797	31.435986	15.650208	13.819818	12.946834	0.573058	0.326545	0.17359	0.09757	86.805557	0	0	0	4	0	0	0	38	41	24	24	4	4	1	1	44	-20	0.631579	-1.666667	0.166667	700.36072	1.780932	698.57983	78.441643	85.508636	129.13231	0	5.003803	9.368727	0	0	0	392.90561	28.423664	24.717337	6.779002	33.175568	0	53.205711	47.910667	246.84021	191.02083	27.744167	0	15.87979	0	24.663788	805
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C	BACE_806	1	null	7.040958	471.59229	0.9651	3	3	8	33	0	3	4	116.63	78.751999	123.8579	58.408001	1	0	1	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	0	3	0	4	0	8	2	0	1	4	2	0	0	0	1	1	0	0	0	0	1	1	1	3	0	0	0	0	0	1	0	0	12.9359	0	9.0365	0	29.648199	2.4542	0	1.1213	8.9368	4.3937	0	0	0	4.7626	5.8286	0	0	0	0	2.9393	3.3598	16.8986	50.098999	0	0	0	0	0	-2.8403	0	0	4.312	0	2.2591	0	3.706	1.2271	0	1.1213	2.2342	2.1968	0	0	0	4.7626	5.8286	0	0	0	0	2.9393	3.3598	16.8986	16.699699	0	0	0	0	0	-2.8403	0	0	178	429.02368	214	371.92307	58	23.175091	1.84186	2.01834	0.207725	3,117	5.903409	30.099205	26	2.696396	0.206113	5,983.5864	140.18814	172.36447	70.666664	13,327	20,543	30.15427	13	13,737	32,461.924	188.90909	133	1,845	134	46.327412	6.36019	5.28693	752	351	10.636364	1.509642	19.452772	11.767132	9.279655	6.891749	4.761789	3.232636	0.589478	0.326865	0.175088	0.095719	0.050657	0.027165	2,536.1553	191.67532	4.478793	966	0.980594	8	4.444445	3.104167	2.657222	1.8825	1.123401	0.498264	0.487536	0.483133	0.324361	0.222222	0.083857	0.05352	0.04745	0.034227	0.021196	0.010601	0.012188	0.011784	0.008536	0.497047	13,402	80.231964	140.18814	107.02554	0	0	17.777779	37	88	19	0	0	0	41	17	0	0	0	0	0	0	0	0	2,466.3452	2,530.4185	2,466.6885	3,163.0249	3,265.106	1.859772	1.814784	1.859515	1.460657	1.41293	13	7	0.857143	1.470045	24.000347	16.566666	16.08482	13.587853	10.864408	8.522034	23.750347	15.74555	14.760797	12.470342	9.944538	7.435335	0.719707	0.437376	0.278506	0.173199	0.105793	0.065222	4.131605	320.14148	26.55986	11.266705	8.834283	9.067943	0.588997	0.351607	0.188911	0.112769	78.305557	0	0	1	3	0	0	0	33	36	18	23	4	-1	-0.25	-4	47	-24	0.545455	-2.666667	-0.055556	566.99414	1.780932	565.2132	64.253693	76.928642	113.07536	10.921895	9.30547	4.684363	4.298225	0	0	283.52649	18.118513	17.938335	6.779002	33.175568	0	53.205711	30.781153	148.69037	195.05711	22.474636	0.230159	15.87979	0	24.663788	806
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC	BACE_807	1	null	7.040958	424.55579	1.7811	4	3	8	31	0	3	4	88.059998	66.084	118.5291	53.959999	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	2	0	7	0	7	3	0	1	4	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	8.65	0	20.8477	0	27.5776	5.0906	0	1.4966	10.9965	0	1.4829	0	0	5.4094	5.9205	0	0	0	6.954	0	0	17.6229	16.2785	9.4039	0	0	0	0	0	0	0	4.325	0	2.9782	0	3.9397	1.6969	0	1.4966	2.7491	0	1.4829	0	0	5.4094	5.9205	0	0	0	6.954	0	0	17.6229	16.2785	9.4039	0	0	0	0	0	0	0	164	363	192	370	47	22.651842	1.947644	2.076543	0.210111	2,794	6.008602	28.952829	23	2.744406	0.223749	258.23053	123.59274	160.46828	66.5	12,106	18,005	28.782518	10	12,658	27,734	180.25807	128	1,620	122	30.503788	5.006981	1.990687	748	346	11.16129	1.44641	18.511524	11.480969	9.076237	6.196405	4.873938	3.304777	0.597146	0.337676	0.189088	0.105024	0.060172	0.035535	2,364.9761	189.75255	5.066697	840	1.013027	7.5	2.888889	2.3125	2.102222	0.986111	0.770612	0.59375	0.394054	0.33125	0.239669	0.220588	0.062802	0.049202	0.0457	0.020544	0.017514	0.014482	0.010104	0.009201	0.006657	0.450138	12,222	71.729935	123.59274	93.095573	0	0	16.25	16	45	0	0	0	0	22	0	0	0	0	0	0	0	0	0	2,438.6309	2,440.7217	2,439.0117	3,027.9978	3,178.2373	1.554748	1.553381	1.554501	1.251699	1.192867	14	7	1	1.363457	21.846724	14.977096	13.717143	10.546357	9.075493	6.734636	21.846724	14.977096	13.717143	10.546357	8.612104	6.734636	0.704733	0.440503	0.285774	0.178752	0.111846	0.072415	4.195993	280.53867	24.134949	11.92344	10.647352	9.282955	0.579071	0.329196	0.179612	0.108122	66.083336	0	1	0	3	0	0	0	31	34	19	21	4	2	0.5	2	40	-19	0.612903	-2	0.105263	568.24695	1.780932	566.466	63.379704	63.243034	89.010406	20.673861	7.938765	0	0	0	7.407086	316.59412	28.171394	24.717337	9.441768	0	0	53.205711	35.54924	234.18835	105.97823	28.755558	15.387257	8.188327	0	24.663788	807
O(C)c1ccc(cc1)C1(N=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cccnc1	BACE_808	1	null	7.04	397.47229	2.8585	4	0	4	30	0	1	5	76.099998	61.918999	116.2278	54.797001	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	3	0	12	0	0	2	5	0	1	0	1	0	0	0	0	2	1	1	0	0	0	1	0	0	0	0	0	0	0	3.6786	0	7.6316	0	42.777401	0	0	3.9146	11.1958	0	0.2282	0	9.914	0	0	0	0	14.1682	5.8618	3.6722	0	0	0	7.7565	0	0	0	0	0	0	0	3.6786	0	2.5439	0	3.5648	0	0	1.9573	2.2392	0	0.2282	0	9.914	0	0	0	0	7.0841	5.8618	3.6722	0	0	0	7.7565	0	0	0	0	0	0	0	166	394	204	438	55	23.34499	2.080925	2.177476	0.206968	2,224	5.112644	27.440552	26	2.651307	0.195118	35.142567	126.98428	149.27522	63.5	9,927	15,560	26.200001	10	10,595	25,659	148.26666	95	1,598	128	20.150904	2.405278	2.032744	648	293	9.766666	1.315556	16.823977	10.054687	7.441938	5.722493	4.163512	2.535982	0.560799	0.295726	0.151876	0.079479	0.042485	0.021491	1,639.9138	178.28377	2.967915	6,264	0.887178	5.5	4.222222	2.923611	1.633333	1.195	0.882494	0.63113	0.258527	0.164066	0.102745	0.161765	0.086168	0.053157	0.029167	0.021339	0.017304	0.014025	0.006803	0.006077	0.007339	0.395804	8,316	74.91951	126.98428	91.593582	0	0	14.75	47	39	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,737.5596	1,738.6171	1,737.7595	2,048.3691	2,126.5337	1.789134	1.788103	1.788948	1.547207	1.496707	13	7	0.857143	1.408125	20.553831	14.719512	12.996181	11.89171	10.225983	7.266621	20.553831	14.719512	12.996181	11.89171	10.225983	7.066637	0.685128	0.432927	0.265228	0.165163	0.104347	0.062537	3.974038	298.15933	21.82526	9.469388	6.997686	6.889062	0.57895	0.36164	0.211061	0.123587	61.916668	0	0	1	4	0	0	0	30	34	27	29	5	3	0.6	1.666667	55	-26	0.9	-1.925926	0.111111	462.33395	0	462.33395	43.366047	79.693512	58.377903	31.595757	28.618801	5.065188	0	0	0	215.61674	9.751966	32.001633	10.154078	0	0	51.479984	46.018188	93.246262	188.99828	27.411821	3.271739	0	0	0	808
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCc2nc(ncc2C1)C)c1cc(ccc1)C(C)(C)C	BACE_809	1	null	7.031517	537.66382	3.0681	4	3	9	39	0	3	4	91.720001	93.168999	144.9791	67.420998	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	0	0	1	0	0	0	0	0	5	0	5	0	8	2	0	1	8	0	2	0	0	1	1	0	0	0	2	0	0	1	1	0	0	2	0	0	0	0	0	23.5235	0	13.9086	0	30.3615	2.2874	0	1.327	17.398701	0	3.4828	0	0	5.5555	5.7922	0	0	0	13.8157	0	0	18.1294	16.589001	0	0	34.993198	0	0	0	0	0	4.7047	0	2.7817	0	3.7952	1.1437	0	1.327	2.1748	0	1.7414	0	0	5.5555	5.7922	0	0	0	6.9078	0	0	18.1294	16.589001	0	0	17.496599	0	0	0	0	0	208	525	242	499	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	21,006	34,424	43.122944	15	21,548	56,954	255.79488	172	3,268	172	53.318943	5.827429	2.357744	991	470	12.051282	1.593688	23.392204	13.514595	11.848881	7.673141	5.547227	3.57919	0.5998	0.321776	0.191111	0.100962	0.056033	0.032538	4,227.8096	272.14142	5.182334	1,260	0.965328	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	114.63611	0	0	21.5	34	52	0	80	0	0	5	0	30	0	0	0	0	4	0	0	4,291.6069	4,296.1748	4,289.4731	5,162.2515	5,415.231	1.707715	1.706052	1.708248	1.431839	1.369331	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	93.166664	0	0	0	4	0	0	0	39	42	22	24	4	2	0.5	2	46	-22	0.564103	-2	0.090909	698.49591	30.435301	668.06061	80.343781	46.453693	98.452171	39.576263	10.58502	11.360349	4.988153	0	35.550434	371.18604	18.41943	24.717337	54.433968	0	0	56.657166	44.479694	309.35428	118.96958	30.632154	7.98017	8.188327	0	24.663788	809
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3C(C2)C3)C)c(F)cc1	BACE_813	1	null	7.017729	372.82379	2.7448	3	1	3	26	0	3	4	80.370003	64.195999	96.425201	44.102001	1	0	1	0	1	1	0	1	1	0	1	0	1	0	1	0	0	1	1	0	0	0	1	0	0	1	0	0	0	1	0	1	0	2	0	6	2	0	2	5	0	1	0	1	0	1	0	0	1	1	0	0	0	1	0	0	1	0	0	0	1	0	4.266	0	5.1748	0	16.806801	3.62	0	2.4187	6.2584	0	0.5433	0	9.6322	0	4.4682	0	0	6.836	5.1957	0	0	0	14.7598	0	0	17.936899	0	0	0	6.8769	0	4.266	0	2.5874	0	2.8011	1.81	0	1.2094	1.2517	0	0.5433	0	9.6322	0	4.4682	0	0	6.836	5.1957	0	0	0	14.7598	0	0	17.936899	0	0	0	6.8769	0	146	369.60495	176	375.11111	43	18.898424	1.890909	2.06858	0.230031	1,716	5.28	24.952364	24	2.738149	0.238794	302.40372	97.981598	126.46438	56.833332	7,631	12,223.667	21.307692	11	8,072	20,320.666	132	96	936	104	36.711632	6.522126	2.057135	591	268	10.307693	1.538462	14.16897	8.437483	7.127329	5.021119	3.717605	2.355091	0.54496	0.290948	0.161985	0.08809	0.049568	0.028037	1,349.7451	128.02238	4.288155	612	0.872843	7.5	4.333334	2.597222	1.831667	1.024445	0.658866	0.469636	0.287226	0.190316	0.192535	0.258621	0.105691	0.060401	0.048202	0.030131	0.02059	0.017394	0.012488	0.008651	0.012033	0.562167	6,881	60.08567	97.981598	80.274704	0	0	13.666667	35	21	0	23	33	0	0	0	7	6	0	0	0	0	11	0	1,337.3414	1,350.1957	1,336.345	1,727.8599	1,832.2095	1.729051	1.717229	1.729967	1.356204	1.282357	13	7	0.857143	1.354265	18.974327	12.642668	12.60324	10.18398	8.364314	5.902419	18.474327	12.353992	12.194992	9.456472	8.197647	5.57494	0.710551	0.426	0.277159	0.17512	0.109302	0.067987	3.757431	226.77008	19.702196	8.821032	7.394616	6.684373	0.606914	0.355796	0.187216	0.106632	64.194443	1	0	0	3	0	0	0	26	29	19	21	4	2	0.5	2	40	-19	0.730769	-2	0.105263	393.49072	0	393.49072	35.479759	37.363598	83.28141	10.921895	12.353073	12.281507	4.699446	0	17.775217	179.33484	0	40.498199	33.738289	0	0	26.907076	60.697433	115.17745	68.293617	40.487206	0	0	7.691464	0	813
O(C)c1cccnc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N	BACE_814	1	null	7.013228	420.54721	4.5397	4	2	8	31	0	1	3	90.129997	67.418999	124.1626	56.084	1	0	1	0	1	1	0	1	1	1	1	0	1	0	1	0	0	0	1	0	0	0	1	1	0	0	0	0	0	0	0	5	0	3	0	7	1	0	1	5	2	1	0	1	0	1	0	0	0	2	0	0	0	1	1	0	0	0	0	0	0	0	23.783899	0	8.6335	0	24.4244	1.5812	0	1.8182	10.2115	4.1957	2.1315	0	9.9907	0	6.0973	0	0	0	12.7129	0	0	0	17.533001	7.8134	0	0	0	0	0	0	0	4.7568	0	2.8778	0	3.4892	1.5812	0	1.8182	2.0423	2.0979	2.1315	0	9.9907	0	6.0973	0	0	0	6.3564	0	0	0	17.533001	7.8134	0	0	0	0	0	0	0	160	380	184	393	48	20.977865	1.797102	1.967385	0.218333	3,022	6.498925	29.378744	21	3.087283	0.248264	9,264.8281	120.87421	162.76962	66	12,571	19,125	35.190426	11	12,625	28,506	194.96774	140	1,704	138	27.566175	5.523299	1.628963	807	388	12.516129	2.145682	19.028397	10.639851	9.201344	5.339128	3.475519	2.039321	0.613819	0.32242	0.195773	0.093669	0.048951	0.026485	2,490.8667	135.26524	5.453692	210	0.967259	8	4	2.0625	1.88	1.208333	0.87102	0.482639	0.414966	0.378125	0.231405	0.242424	0.085106	0.042969	0.042727	0.028101	0.021244	0.013044	0.012968	0.012198	0.007979	0.500781	14,838	70.24688	120.87421	91.347	0	0	16.5	38	54	0	0	0	0	11	0	0	0	0	0	0	0	0	0	2,458.7739	2,460.136	2,459.0281	2,853.512	2,953.2349	1.871155	1.870187	1.87098	1.636546	1.586322	16	8	1	1.506663	22.595648	14.674853	14.061858	10.595114	8.283126	5.816219	22.595648	14.674853	14.061858	10.595114	8.283126	5.816219	0.728892	0.444693	0.299188	0.185879	0.116664	0.075535	4.116056	268.82004	25.619835	11.421457	10.208333	9.439221	0.589209	0.32386	0.161893	0.090209	67.416664	0	0	0	3	0	0	0	31	33	16	17	3	2	0.666667	1.5	32	-15	0.516129	-1.875	0.125	570.37732	0	570.37732	74.078552	57.069668	85.671783	20.673861	6.558909	5.065188	8.59645	0	7.026261	305.63666	9.751966	47.01215	9.441768	0	0	49.802895	46.896568	240.48892	112.50565	46.497261	0	7.98017	0	0	814
O(C)c1ccc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1	BACE_815	1	null	7.013228	371.435	2.767	5	0	4	28	0	1	4	85.75	60.085999	109.2799	51.132	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	3	0	0	0	10	0	0	2	6	0	1	0	1	0	0	0	0	2	2	0	0	0	0	1	0	0	0	0	0	0	0	11.8847	0	0	0	33.8993	0	0	3.5435	12.9548	0	0.0063	0	9.4822	0	0	0	0	13.4702	10.9939	0	0	0	0	7.8873	0	0	0	0	0	0	0	3.9616	0	0	0	3.3899	0	0	1.7718	2.1591	0	0.0063	0	9.4822	0	0	0	0	6.7351	5.497	0	0	0	0	7.8873	0	0	0	0	0	0	0	152	382	184	417	49	20.572401	1.942197	2.084916	0.220474	1,914	5.063492	26.045885	23	2.686495	0.20824	255.21364	112.47992	137.08586	59.5	8,330	13,601	24.010204	10	8,636	22,642	136.71428	90	1,308	110	20.278835	2.146339	2.169796	591	274	9.785714	1.372449	16.047956	8.965022	6.758829	4.938853	3.364101	2.024072	0.573141	0.289194	0.150196	0.078394	0.042051	0.021084	1,457.7	128.87135	3.242335	1,080	0.867583	6.5	4.444445	2.388889	1.704444	1.396389	0.902132	0.558213	0.34016	0.181566	0.103051	0.209677	0.098765	0.048753	0.036265	0.029091	0.020503	0.014313	0.010973	0.008253	0.008588	0.476594	7,153	67.263306	112.47992	84.350883	0	0	14.25	55	42	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,465.7738	1,466.6217	1,465.9396	1,724.3578	1,788.6333	1.980148	1.979064	1.979947	1.716346	1.661613	13	7	0.857143	1.523619	19.725405	13.530843	12.273266	10.904141	8.722285	6.231473	19.725405	13.530843	12.273266	10.904141	8.722285	5.97573	0.704479	0.436479	0.272739	0.173082	0.109029	0.065667	3.783428	259.45795	21.240376	9.013333	7.038734	6.837378	0.58665	0.361991	0.196859	0.11302	60.083332	0	0	1	3	0	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	440.2869	0	440.2869	45.588055	65.073265	78.293121	27.786337	31.265057	18.328981	0	0	0	173.95207	9.751966	12.853045	38.297173	0	0	34.319988	50.383945	107.53091	139.81021	51.149063	0	-3.80942	0	0	815
O(C)c1ccc(cc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1	BACE_817	1	null	7	399.46829	0.548	4	0	4	30	1	1	5	90.599998	59.918999	113.181	53.991001	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	3	0	11	0	0	2	5	0	1	0	1	0	0	0	0	1	2	1	0	0	0	1	0	0	0	0	0	0	0	3.7341	0	8.139	0	39.841599	0	0	5.2221	12.0096	0	1.0771	0	10.4543	0	0	0	0	7.3937	11.2943	4.0981	0	0	0	7.8447	0	0	0	0	0	0	0	3.7341	0	2.713	0	3.622	0	0	2.6111	2.4019	0	1.0771	0	10.4543	0	0	0	0	7.3937	5.6471	4.0981	0	0	0	7.8447	0	0	0	0	0	0	0	166	401	204	442	55	23.34499	2.080925	2.177476	0.206968	2,224	5.112644	27.440552	26	2.651307	0.195118	35.142567	126.98428	149.27522	64	9,927	15,830	26.200001	10	10,595	26,562	148.26666	95	1,598	128	20.483301	2.450833	1.928153	648	293	9.766666	1.315556	16.746626	9.957204	7.407219	5.711375	4.154692	2.571091	0.558221	0.292859	0.151168	0.079325	0.042395	0.021789	1,639.9138	178.28377	2.967915	6,264	0.878577	5.5	4.222222	2.923611	1.633333	1.195	0.882494	0.63113	0.258527	0.164066	0.102745	0.161765	0.086168	0.053157	0.029167	0.021339	0.017304	0.014025	0.006803	0.006077	0.007339	0.395804	8,316	74.91951	126.98428	92.093582	0	0	15	81	50	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,730.6072	1,731.7183	1,730.8151	2,053.4446	2,134.9336	1.794029	1.792942	1.793835	1.54264	1.490334	13	7	0.857143	1.408125	20.553831	14.719512	12.996181	11.89171	10.225983	7.266621	20.553831	14.719512	12.996181	11.89171	10.225983	7.066637	0.685128	0.432927	0.265228	0.165163	0.104347	0.062537	3.974038	298.15933	21.82526	9.469388	6.997686	6.889062	0.57895	0.36164	0.211061	0.123587	62.416668	0	0	1	4	0	0	0	30	34	27	29	5	3	0.6	1.666667	55	-26	0.9	-1.925926	0.111111	464.98706	5.244615	459.74243	48.610661	62.533512	90.913719	31.595757	18.911983	18.328981	0	0	0	194.09244	9.751966	9.706819	36.981194	0.447259	0	25.739992	49.305676	98.538773	167.47397	44.097675	7.340097	0	-6.106466	21.710098	817
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NOC)CC1)c1cc(ccc1)C(C)(C)C	BACE_818	1	null	7	518.65887	3.0292	3	4	11	37	0	2	3	87.199997	89.000999	139.7211	62.660999	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	1	0	1	0	0	0	0	0	5	0	6	0	7	3	0	1	5	0	2	0	0	1	2	0	0	0	0	0	0	1	1	1	0	2	0	0	0	0	0	23.7619	0	18.9277	0	27.128599	4.7914	0	1.383	10.058	0	3.8806	0	0	5.7844	12.073	0	0	0	0	0	0	18.2738	16.674101	8.722	0	35.126701	0	0	0	0	0	4.7524	0	3.1546	0	3.8755	1.5971	0	1.383	2.0116	0	1.9403	0	0	5.7844	6.0365	0	0	0	0	0	0	18.2738	16.674101	8.722	0	17.563299	0	0	0	0	0	190	483	218	434	58	24.443602	1.761905	1.936027	0.202263	4,460	6.696697	33.358662	24	2.888094	0.207577	45,366.191	159.02646	202.20796	81.5	18,325	30,042	41.272461	13	18,325	48,298	241.08109	165	2,815	174	51.189125	5.763949	2.350242	916	445	12.027027	1.65084	22.613132	13.057339	11.379205	7.447015	5.361182	3.372343	0.611166	0.334804	0.2032	0.111149	0.063824	0.037059	3,899.6667	178.31525	5.300503	216	1.004411	11.5	4.666667	2.875	2.084445	2.048611	1.198367	0.887153	0.751575	0.4625	0.446077	0.294872	0.083333	0.049569	0.035939	0.034722	0.019329	0.014786	0.013186	0.008726	0.008922	0.554461	21,342	87.295799	159.02646	109.86504	0	0	21.25	18	50	0	54	0	0	26	0	58	0	0	0	0	4	0	0	3,909.738	3,914.1692	3,907.7798	4,889.8662	5,176.2627	1.926058	1.924071	1.926679	1.568427	1.48987	15	8	0.875	1.69857	27.216969	17.413671	16.945667	12.151542	9.99575	6.773477	27.216969	17.413671	16.945667	12.151542	9.99575	6.773477	0.735594	0.446504	0.302601	0.181366	0.118997	0.074434	4.414556	351.17508	31.410538	13.981156	12.295202	11.869071	0.588567	0.31873	0.165232	0.094251	89	0	0	0	3	0	0	0	37	39	18	18	3	3	1	1	33	-15	0.486486	-1.666667	0.166667	714.65961	23.105251	691.55438	87.995094	56.778316	89.653984	21.32432	7.938765	11.360349	0	0	35.550434	404.05835	29.631783	24.717337	35.550434	10.324623	0	56.657166	36.54715	293.6882	153.77338	23.302103	17.615318	8.188327	0	24.663788	818
o1cccc1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1	BACE_819	1	null	7	380.44031	2.9233	4	1	4	28	0	1	4	100.93	65.084999	101.5942	46.125999	1	0	1	0	1	1	0	1	1	0	1	0	1	0	1	0	0	1	0	1	0	0	1	0	1	0	0	0	0	0	0	1	0	5	0	7	1	0	3	3	0	1	0	1	0	1	0	0	1	0	1	0	0	2	0	1	0	0	0	0	0	0	3.9139	0	15.6077	0	22.836901	1.874	0	3.4162	5.2917	0	0.2637	0	9.7101	0	4.7089	0	0	7.0692	0	3.1364	0	0	32.3307	0	6.7644	0	0	0	0	0	0	3.9139	0	3.1215	0	3.2624	1.874	0	1.1387	1.7639	0	0.2637	0	9.7101	0	4.7089	0	0	7.0692	0	3.1364	0	0	16.1654	0	6.7644	0	0	0	0	0	0	152	388	185	403	48	20.572401	1.942197	2.084916	0.220474	1,942	5.137566	26.157223	23	2.640532	0.212218	175.13708	112.08211	137.53471	61	8,503	13,842	23.602041	10	8,885	22,986	138.71428	95	1,224	102	34.642906	6.286648	2.273142	579	267	9.535714	1.387755	15.850859	9.610272	7.447717	5.766745	4.050567	2.510516	0.566102	0.310009	0.165505	0.090105	0.05193	0.025882	1,569.8	138.78181	3.871986	900	0.930026	6	4.222222	3.076389	1.878889	1.010833	0.725125	0.466164	0.320484	0.189066	0.109587	0.193548	0.093827	0.064091	0.038345	0.020629	0.017265	0.015038	0.012326	0.007563	0.005479	0.462632	7,406	67.092377	112.08211	84.88105	0	0	15	24	71	0	0	0	0	20	0	0	0	0	0	0	0	0	0	1,599.369	1,600.8054	1,599.6213	1,988.24	2,088.7109	1.806729	1.805154	1.806458	1.473357	1.406859	12	6	1	1.491783	19.725405	13.519711	12.263584	11.027357	8.35036	6.396439	19.725405	13.519711	12.263584	11.027357	8.35036	5.704873	0.704479	0.43612	0.272524	0.172302	0.107056	0.065573	3.802774	258.16324	21.240376	9.013333	7.33507	6.837378	0.588161	0.365676	0.204513	0.114853	65.083336	0	0	2	2	0	0	0	28	31	22	22	4	4	1	1	40	-18	0.785714	-1.636364	0.181818	460.59888	0	460.59888	52.979149	45.658558	92.418053	20.067173	12.353073	4.684363	5.083186	0	0	227.35533	8.761539	48.729717	16.228121	0.447259	0	30.508081	44.45797	170.40628	75.878578	40.869743	8.639962	7.98017	7.691464	0	819
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1cc(ncc1)C)N	BACE_820	1	null	7	357.40851	1.8654	4	0	3	27	1	1	4	84.470001	60.918999	102.6571	49.162998	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	2	0	0	0	11	0	0	2	5	0	1	0	1	0	0	0	0	1	2	1	0	0	1	0	0	0	0	0	0	0	0	7.6338	0	0	0	36.559101	0	0	2.1538	10.1153	0	-0.3305	0	9.3054	0	0	0	0	6.4129	11.6597	2.8265	0	0	16.3267	0	0	0	0	0	0	0	0	3.8169	0	0	0	3.3236	0	0	1.0769	2.0231	0	-0.3305	0	9.3054	0	0	0	0	6.4129	5.8299	2.8265	0	0	16.3267	0	0	0	0	0	0	0	0	148	374	181	407	49	19.879253	1.94012	2.088129	0.224285	1,664	4.740741	25.039238	23	2.476155	0.200789	205.92474	108.51952	129.43825	57.5	7,296	12,045	20.529493	10	7,581	20,302	123.25926	81	1,141	99	24.784969	6.296271	2.467508	511	236	8.740741	1.196159	15.125306	8.597386	6.552985	4.829693	3.312042	1.997191	0.560197	0.28658	0.148931	0.076662	0.040391	0.020804	1,278.2667	116.98055	3.028993	1,080	0.859739	6	4.222222	3.048611	1.651111	1.278333	0.933243	0.461841	0.227277	0.131566	0.057647	0.2	0.09596	0.062217	0.034398	0.025567	0.02121	0.013584	0.009091	0.007739	0.007206	0.469765	5,799	65.52417	108.51952	80.941322	0	0	13.75	58	23	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,301.2738	1,301.9315	1,301.3782	1,460.0833	1,502.7953	2.005341	2.004407	2.005194	1.809703	1.764734	11	6	0.833333	1.57982	19.018297	13.019711	11.931973	10.697351	8.72151	6.036952	19.018297	13.019711	11.931973	10.697351	8.72151	5.836968	0.704381	0.43399	0.271181	0.169799	0.10636	0.064143	3.656647	251.37579	20.280001	8.393595	6.237401	6.304523	0.590368	0.365069	0.20511	0.118823	60.916668	0	0	1	3	0	0	0	27	30	23	23	4	4	1	1	42	-19	0.851852	-1.652174	0.173913	413.21841	0	413.21841	35.638725	62.533512	97.160233	32.765686	18.911983	0	4.988153	0	0	161.22011	0	49.674915	9.706819	0.447259	0	34.319988	51.589512	117.77255	118.38372	20.071724	3.271739	7.98017	0	0	820
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)=C	BACE_821	1	null	7	457.57581	3.8757	2	3	9	33	0	2	3	65.940002	80.584999	125.3036	56.52	1	1	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	2	1	7	0	7	2	0	2	5	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	2	0	0	0	0	0	8.328	7	22.3508	0	25.518	2.3944	0	4.1439	9.1051	0	1.8976	0	0	5.6059	5.7467	0	0	0	0	0	0	17.8055	16.3279	0	0	34.509701	0	0	0	0	0	4.164	7	3.193	0	3.6454	1.1972	0	2.072	1.821	0	1.8976	0	0	5.6059	5.7467	0	0	0	0	0	0	17.8055	16.3279	0	0	17.254801	0	0	0	0	0	168	427	193	388	51	22.364161	1.808219	1.969347	0.211458	3,288	6.227273	30.411095	21	2.828169	0.21749	4,983.9106	134.81674	174.13583	72	13,678	22,445	31.250689	11	13,789	36,292	199.27272	141	1,923	119	46.228634	5.658227	2.3415	773	372	11.272727	1.553719	19.541748	11.693348	9.373946	6.657226	4.925366	2.904862	0.592174	0.334096	0.191305	0.110954	0.064807	0.037242	2,921	149.28708	5.366634	216	1.002287	9	3.777778	2.5625	1.715556	1.5625	0.916735	0.706597	0.500882	0.294375	0.284971	0.257143	0.077098	0.050245	0.033638	0.030048	0.017297	0.01442	0.011131	0.007548	0.007702	0.498568	14,831	76.354012	134.81674	97.808846	0	0	18.5	4	14	0	28	0	0	5	0	30	0	0	0	0	4	0	0	2,853.8096	2,857.0916	2,851.9285	3,460.335	3,638.3628	1.876782	1.874813	1.877593	1.560895	1.489613	14	7	1	1.642311	24.009861	15.681178	14.715425	10.961625	9.158957	5.963337	24.009861	15.681178	14.715425	10.961625	9.158957	5.963337	0.727572	0.448034	0.300315	0.182694	0.120513	0.076453	4.175768	298.1474	27.469584	12.725267	10.996275	10.592661	0.583033	0.323	0.173035	0.096984	80.583336	0	0	0	3	0	0	0	33	35	18	18	3	3	1	1	33	-15	0.545455	-1.666667	0.166667	612.97815	23.105251	589.87292	73.706444	54.002094	68.80648	23.979162	7.650058	11.360349	0	0	35.550434	337.92313	18.41943	24.717337	35.550434	0	0	32.844196	68.638565	260.46637	108.20742	23.302103	7.98017	8.188327	0	24.663788	821
Fc1ccc(cc1OCCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_822	1	null	7	439.40341	4.4032	4	0	9	31	1	1	3	77.150002	91.251999	104.1931	46.994999	1	0	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	1	0	4	0	7	1	0	2	5	0	1	0	1	0	0	0	0	1	0	1	0	0	1	2	0	4	0	0	0	0	0	3.4975	0	7.0771	0	19.459801	-2.3407	0	1.5662	5.1239	0	-0.7821	0	9.1626	0	0	0	0	6.1271	0	2.5789	0	0	16.2314	13.9165	0	63.9519	0	0	0	0	0	3.4975	0	1.7693	0	2.78	-2.3407	0	0.7831	1.0248	0	-0.7821	0	9.1626	0	0	0	0	6.1271	0	2.5789	0	0	16.2314	6.9582	0	15.988	0	0	0	0	0	160	580	191	482	53	20.977865	1.797102	1.967385	0.218333	2,698	5.802151	28.752415	21	2.945142	0.218266	3,886.1509	126.11301	159.03659	72.5	11,085	22,622	35.494278	11	10,932	45,120	174.06451	113	1,893	171	63.383377	6.275361	4.331553	754	366	11.806452	1.735692	16.655609	9.469146	6.837215	4.871821	3.179383	1.955562	0.537278	0.286944	0.145473	0.076122	0.039252	0.019955	2,195.0667	119.20198	3.795643	180	0.860831	7.5	4.666667	3.298611	2.175556	1.514445	1.137914	0.778699	0.424304	0.356574	0.168658	0.227273	0.099291	0.062238	0.041048	0.028574	0.024211	0.01854	0.011166	0.011143	0.006746	0.523484	11,650	72.82399	126.11301	95.991013	0	0	19.75	6	48	0	108	0	0	22	0	94	0	0	0	0	66	0	0	2,118.9644	2,122.6636	2,115.271	3,049.1238	3,289.5024	2.203739	2.200659	2.206423	1.603364	1.501537	16	8	1	1.734051	22.595648	14.789766	13.385446	11.172125	8.791266	6.475043	22.595648	14.789766	13.385446	11.172125	8.791266	6.275059	0.728892	0.448175	0.284797	0.174564	0.108534	0.067474	3.965184	283.4093	25.388872	11.26121	8.241395	9.222884	0.580167	0.340928	0.182801	0.104193	91.25	0	0	1	2	0	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	494.05988	0	494.05988	48.798317	53.953518	56.947674	19.503931	51.036274	15.810551	0	0	17.775217	230.23439	9.751966	58.561817	27.482035	36.484203	0	25.739992	48.511223	89.019829	138.51161	36.094353	8.951914	7.98017	0	6.970751	822
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C)N	BACE_823	1	null	7	347.3739	0.2846	5	0	3	26	0	1	4	102.29	60.251999	97.827698	44.761002	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	1	0	1	0	0	0	0	0	0	0	0	2	0	0	0	9	0	0	2	4	0	1	0	1	0	0	0	0	1	3	1	1	0	1	0	0	0	0	0	0	0	0	7.4035	0	0	0	27.995001	0	0	1.9821	7.3563	0	-0.4337	0	9.157	0	0	0	0	6.2236	16.5511	2.7368	3.0037	0	15.9828	0	0	0	0	0	0	0	0	3.7018	0	0	0	3.1106	0	0	0.9911	1.8391	0	-0.4337	0	9.157	0	0	0	0	6.2236	5.517	2.7368	3.0037	0	15.9828	0	0	0	0	0	0	0	0	144	390	177	419	46	19.186106	1.937888	2.091595	0.2283	1,506	4.633846	24.243998	23	2.440021	0.204193	203.80627	102.75163	123.03511	56.5	6,633	11,411	19.130178	10	6,895	20,016	115.84615	77	1,010	92	26.071098	6.165256	2.501249	489	225	8.653846	1.168639	14.365032	8.006915	6.15522	4.536954	2.930801	1.916803	0.552501	0.276101	0.143145	0.073177	0.038062	0.019362	1,160.7333	110.09474	3.002276	900	0.828302	6	4.222222	2.923611	1.576111	1.254167	0.881905	0.39066	0.236111	0.129699	0.049485	0.206897	0.098191	0.063557	0.034263	0.026684	0.022613	0.013022	0.010266	0.008647	0.008247	0.484139	5,157	62.758369	102.75163	79.138252	0	0	13.75	123	35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,167.9192	1,168.7925	1,168.0554	1,375.7828	1,432.498	2.007872	2.00653	2.007664	1.738567	1.678407	11	6	0.833333	1.570869	18.31119	12.519711	11.578419	10.45577	8.023095	6.211389	18.31119	12.519711	11.578419	10.45577	8.023095	5.625322	0.704277	0.431714	0.269266	0.168641	0.104196	0.063206	3.589904	239.13669	19.322235	7.787993	6.26087	5.787748	0.593844	0.368443	0.206474	0.120664	60.25	0	0	2	2	0	0	0	26	29	22	22	4	4	1	1	40	-18	0.846154	-1.636364	0.181818	392.18604	0	392.18604	37.935772	28.213524	132.00191	43.68758	18.911983	13.263793	0	0	0	118.17149	0	32.578724	28.590353	11.977283	0	25.739992	13.18258	127.74838	97.01915	44.097675	3.271739	7.98017	0	0	823
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1	BACE_824	1	null	7	434.44131	2.6596	5	0	4	32	0	1	5	88.989998	78.668999	114.8836	53.362	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	0	2	0	11	0	0	2	5	0	2	0	1	0	0	0	0	2	2	1	0	0	0	1	0	2	0	0	0	0	0	3.5535	0	1.4503	0	35.808998	0	0	2.6006	9.5869	0	-2.4136	0	9.4365	0	0	0	0	12.6665	10.9084	2.6676	0	0	0	7.5991	0	34.977501	0	0	0	0	0	3.5535	0	0.7251	0	3.2554	0	0	1.3003	1.9174	0	-1.2068	0	9.4365	0	0	0	0	6.3333	5.4542	2.6676	0	0	0	7.5991	0	17.4888	0	0	0	0	0	180	520	220	514	59	24.038136	1.979381	2.119525	0.203962	2,642	5.326613	28.930445	29	2.67118	0.190351	310.01935	139.80592	162.647	71	11,641	20,806	29.835938	12	12,301	38,781	165.125	105	1,924	140	43.031693	6.167171	4.23328	694	317	9.90625	1.355469	17.242662	9.989489	7.698803	5.669717	4.071677	2.541293	0.538833	0.277486	0.14257	0.074602	0.039151	0.019548	1,928.0862	197.25294	2.867911	6,264	0.832457	8	4.888889	3.298611	2.272778	1.577222	1.209025	0.874185	0.4228	0.346566	0.201918	0.222222	0.090535	0.055909	0.03788	0.025439	0.021982	0.016494	0.009191	0.010502	0.010096	0.490154	10,235	81.110229	139.80592	97.836227	0	0	17.5	81	50	0	76	0	0	0	0	20	0	0	0	0	2	0	0	2,071.2024	2,073.8108	2,069.3174	2,569.1672	2,712.8074	1.803289	1.801377	1.804399	1.496506	1.428701	13	7	0.857143	1.424059	22.346724	15.426619	14.618738	12.509531	10.625806	7.980088	22.346724	15.426619	14.618738	12.509531	10.625806	7.780104	0.698335	0.428517	0.270717	0.164599	0.102171	0.062241	4.050819	327.76642	23.616161	9.498322	7.438611	7.009809	0.593212	0.354397	0.198866	0.121655	78.666664	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	465.51654	0	465.51654	38.916683	62.533512	78.581825	30.322231	28.618801	18.328981	36.036945	0	0	172.17755	9.751966	22.559864	64.627296	0.447259	0	42.899986	32.988831	58.408638	173.93533	57.899143	3.271739	0	-1.273525	0	824
S1(=O)(=O)CC(Cc2cc(OCCOC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_825	1	null	7	509.65369	1.7831	4	3	10	35	0	4	3	123.84	86.167999	134.40289	60.285	1	0	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	4	0	6	0	6	3	0	0	6	0	1	0	1	1	0	0	0	0	0	0	0	1	2	2	0	1	0	0	1	0	0	18.9247	0	13.0068	0	24.005699	4.023	0	0	12.092	0	1.8061	0	9.4944	5.0504	0	0	0	0	0	0	0	17.7173	35.612301	16.6038	0	18.694	0	0	-2.3675	0	0	4.7312	0	2.1678	0	4.0009	1.341	0	0	2.0153	0	1.8061	0	9.4944	5.0504	0	0	0	0	0	0	0	17.7173	17.806101	8.3019	0	18.694	0	0	-2.3675	0	0	182	457.02368	209	356.46155	55	23.057306	1.75	1.932434	0.208255	4,118	6.921009	32.322479	24	3.228445	0.232249	41,375.305	144.50557	190.37669	76.166664	16,972	26,684	41.426937	13	17,007	41,567.848	235.31429	166	2,426	193	58.310135	6.437613	5.124421	993	481	13.742857	2.26449	21.258772	12.569097	11.204821	7.149023	5.235111	3.31963	0.607394	0.339705	0.207497	0.111703	0.065439	0.0386	3,468	167.3912	5.701269	216	1.019116	10.5	4.444445	3.3125	2.6	1.416667	1.017959	0.883681	0.706979	0.438125	0.239465	0.283784	0.082305	0.060227	0.05098	0.028333	0.020359	0.016994	0.01414	0.010432	0.006652	0.567553	21,155	81.150192	144.50557	112.18905	0	0	20.027779	9	65	11	11	0	0	70	23	34	0	0	7	0	0	0	0	3,427.7292	3,500.0364	3,427.0342	4,418.7832	4,587.1665	1.875275	1.831455	1.875542	1.487411	1.441028	18	9	1	1.568455	26.052753	17.24555	17.576294	12.681615	10.344009	7.654069	25.802753	16.391996	16.290062	11.86684	9.31398	6.728525	0.737222	0.443027	0.301668	0.185419	0.116425	0.078239	4.351738	320.14188	29.989216	12.995293	11.792511	11.134818	0.595068	0.324309	0.160071	0.092874	85.722221	0	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	655.10828	1.780932	653.32733	75.554832	71.510376	96.723503	9.751966	7.938765	15.429726	0	0	17.775217	360.42386	38.175629	12.853045	51.570648	0	0	56.657166	27.648426	167.33708	231.51552	36.498634	0	8.188327	0	24.663788	825
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C(C)(C)C	BACE_826	0	null	6.982966	479.646	4.0039	2	3	9	33	0	2	3	94.18	79.000999	126.7165	57.271999	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	1	0	0	0	0	4	0	7	0	5	2	0	1	5	0	2	0	0	1	1	0	0	0	0	0	0	1	1	0	0	2	1	0	0	0	0	19.2857	0	22.6385	0	17.4806	2.4598	0	1.3562	9.679	0	3.8644	0	0	5.6525	5.7788	0	0	0	0	0	0	17.859301	16.376801	0	0	34.601501	3.6373	0	0	0	0	4.8214	0	3.2341	0	3.4961	1.2299	0	1.3562	1.9358	0	1.9322	0	0	5.6525	5.7788	0	0	0	0	0	0	17.859301	16.376801	0	0	17.300699	3.6373	0	0	0	0	172	407.44446	198	362.66666	50	21.958694	1.767857	1.945298	0.213401	3,307	6.263258	30.432142	23	2.80832	0.219186	12,418.614	134.94847	174.3188	72	13,734	21,347	31.64922	12	13,810	32,192.666	200.42424	142	1,928	117	45.782291	5.662009	2.332284	774	373	11.30303	1.58494	20.088188	11.824279	10.462443	6.683143	4.626002	2.875599	0.608733	0.337837	0.205146	0.10956	0.06337	0.034233	2,945.2	150.5239	5.410927	180	1.01351	10.5	4.222222	2.493056	2.025556	1.573333	0.980408	0.790816	0.559099	0.323125	0.323547	0.3	0.082789	0.049861	0.039717	0.032778	0.018498	0.015816	0.012424	0.008285	0.008745	0.560169	15,047	76.635979	134.94847	101.15394	0	0	18.444445	4	14	10	28	0	0	5	15	30	0	0	22	0	4	0	0	2,867.6428	2,901.1907	2,865.7397	3,503.9041	3,664.8733	1.877935	1.854205	1.878763	1.546668	1.484281	14	7	1	1.635706	24.578957	15.935944	15.955798	11.693053	9.32916	7.108717	24.225405	15.481819	15.420723	10.961418	8.622541	5.839061	0.734103	0.442338	0.302367	0.179695	0.118117	0.073912	4.151013	299.55093	27.961491	12.079569	11.775906	10.235235	0.595262	0.32031	0.165941	0.093835	79	0	0	1	2	0	0	0	33	35	17	17	3	3	1	1	31	-14	0.515152	-1.647059	0.176471	628.21753	1.780932	626.43658	83.956215	37.873695	79.568642	7.378686	5.29251	11.360349	1.444944	0	35.550434	365.79205	18.41943	24.717337	35.550434	0	15.935058	35.366535	43.925838	302.04047	88.128052	23.302103	7.98017	8.188327	0	24.663788	826
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cncnc1	BACE_828	0	null	6.970616	360.366	2.3956	6	0	2	27	0	1	5	91.849998	59.585999	98.337799	47.028	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	9	0	0	1	7	0	1	0	1	0	0	0	0	1	2	0	0	0	0	3	0	0	0	0	0	0	0	3.5445	0	1.5623	0	28.0469	0	0	1.0665	12.5707	0	0.0616	0	8.8446	0	0	0	0	6.221	10.7374	0	0	0	0	22.822201	0	0	0	0	0	0	0	3.5445	0	1.5623	0	3.1163	0	0	1.0665	1.7958	0	0.0616	0	8.8446	0	0	0	0	6.221	5.3687	0	0	0	0	7.6074	0	0	0	0	0	0	0	154	422	190	452	50	21.265547	2.090323	2.198143	0.216851	1,661	4.732194	25.035913	26	2.629551	0.201988	32.124756	110.04617	129.34503	59	7,532	12,895	21.670782	10	8,084	23,274	123.03704	84	1,054	97	24.883959	2.637327	2.034536	552	247	9.148149	1.286694	14.546995	8.439076	6.401234	4.901252	3.459629	2.230316	0.538778	0.272228	0.139157	0.073153	0.0372	0.018742	1,100.9059	132.10414	2.423599	6,120	0.816685	6	3.777778	2.034722	2.01	1.250278	0.782902	0.45231	0.218207	0.1125	0.045302	0.193548	0.082126	0.040694	0.04102	0.026047	0.019095	0.014135	0.009092	0.007031	0.005034	0.432789	5,857	67.121193	110.04617	83.665504	0	0	14	36	76	0	0	0	0	16	0	0	0	0	0	0	0	0	0	1,256.9524	1,257.7596	1,257.1808	1,624.9761	1,707.015	1.850518	1.849412	1.850196	1.454819	1.390577	12	6	1	1.407072	18.43251	13.192638	12.10853	10.943319	9.260337	7.34312	18.43251	13.192638	12.10853	10.943319	9.260337	7.016657	0.682686	0.425569	0.263229	0.163333	0.099574	0.06155	3.75193	261.75754	18.992716	7.679584	5.9904	5.40208	0.587654	0.359216	0.208162	0.128829	59.583332	0	0	1	4	0	0	0	27	31	24	28	5	1	0.2	5	55	-27	0.888889	-2.25	0.041667	376.62219	0	376.62219	32.383957	45.658558	71.24173	50.847416	18.911983	28.459358	0	0	0	129.11919	29.003626	12.853045	28.590353	0	0	8.579997	44.856316	41.786266	162.9173	38.276245	0	9.75903	0	0	828
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccncc1	BACE_829	0	null	6.97	405.40341	1.5254	5	0	3	30	0	1	5	92.650002	74.501999	106.2635	49.637001	0	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	0	0	0	2	0	11	0	0	2	4	0	2	0	1	0	0	0	0	2	3	1	0	0	0	0	0	2	0	0	0	0	0	0	0	1.3936	0	34.2313	0	0	2.5	7.5498	0	-2.4615	0	9.2904	0	0	0	0	12.3912	16.3647	2.6038	0	0	0	0	0	34.509102	0	0	0	0	0	0	0	0.6968	0	3.1119	0	0	1.25	1.8874	0	-1.2307	0	9.2904	0	0	0	0	6.1956	5.4549	2.6038	0	0	0	0	0	17.254601	0	0	0	0	0	170	492	208	490	55	22.939524	2.022472	2.148244	0.208789	2,183	5.018391	27.32515	28	2.626144	0.191157	100.23473	128.3018	148.7597	66.5	9,749	17,626	25.302221	11	10,395	33,475	145.53334	94	1,546	120	40.956451	6.07498	4.221043	619	280	9.333333	1.288889	15.781628	9.316164	7.20619	5.260019	3.832572	2.379203	0.526054	0.274005	0.141298	0.073056	0.038326	0.019187	1,591.1897	172.98669	2.897871	6,264	0.822014	7	4.444445	3.236111	2.059444	1.348056	1.037687	0.684063	0.301351	0.215316	0.111111	0.205882	0.087146	0.058838	0.036131	0.022468	0.020347	0.015201	0.008371	0.008613	0.008547	0.462997	8,006	75.810852	128.3018	91.629761	0	0	16.25	125	0	0	94	0	0	0	0	0	0	0	0	0	2	0	0	1,716.4762	1,718.8285	1,714.6571	2,088.9441	2,205.2676	1.808305	1.806231	1.809591	1.519262	1.450337	12	6	1	1.432442	20.769375	14.494767	13.827774	11.690599	10.157698	7.574822	20.769375	14.494767	13.827774	11.690599	10.157698	7.374837	0.692312	0.426317	0.271133	0.162369	0.101577	0.061973	3.913776	302.09235	21.713648	8.672754	6.938421	6.277238	0.59276	0.351583	0.205295	0.127431	74.5	0	0	1	4	0	0	0	30	34	27	29	5	3	0.6	1.666667	55	-26	0.9	-1.925926	0.111111	419.25897	0	419.25897	26.223045	45.37352	109.5479	42.414055	28.618801	13.263793	36.036945	0	0	117.78091	0	32.001633	64.627296	0.447259	0	25.739992	32.988831	67.558792	135.99782	57.899143	3.271739	0	-1.273525	0	829
s1cc(nc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1	BACE_833	0	null	6.958607	500.62369	3.0977	3	3	9	35	0	2	4	107.07	84.417999	132.3175	61.603001	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	0	0	1	1	0	0	0	0	1	0	7	0	9	2	0	1	6	0	1	0	0	1	1	0	0	0	1	0	0	1	1	0	0	2	1	0	0	0	0	3.768	0	21.8717	0	31.124399	2.296	0	1.2982	10.5939	0	1.7879	0	0	5.5082	5.7002	0	0	0	6.1465	0	0	17.716299	16.268	0	0	34.410099	2.5368	0	0	0	0	3.768	0	3.1245	0	3.4583	1.148	0	1.2982	1.7657	0	1.7879	0	0	5.5082	5.7002	0	0	0	6.1465	0	0	17.716299	16.268	0	0	17.205	2.5368	0	0	0	0	182	465.44446	211	427	53	25.136749	1.917808	2.050724	0.199455	3,873	6.509244	32.006508	24	2.905041	0.214794	1,506.793	147.39973	188.34482	76.5	16,610	26,964.334	35.808979	11	17,317	44,853.668	221.31429	156	2,286	137	47.551109	5.705753	2.343722	896	419	11.971429	1.689796	19.844803	12.081679	9.467299	6.892513	5.052608	3.057066	0.566994	0.317939	0.178628	0.102873	0.060875	0.033229	3,387.3333	241.96097	5.597481	1,080	0.953817	8.5	3.777778	2.340278	1.645556	1.506944	0.885624	0.641546	0.471175	0.316242	0.284971	0.223684	0.071279	0.044156	0.029919	0.02691	0.015537	0.011664	0.009239	0.007354	0.006951	0.439743	18,270	82.708282	147.39973	110.23375	0	0	19.194445	20	35	20	56	0	0	5	23	30	0	0	30	0	4	0	0	3,303.9167	3,320.9539	3,301.9475	4,020.3308	4,218.2842	1.610734	1.603722	1.611348	1.337974	1.279592	15	8	0.875	1.386425	25.191841	17.342974	16.013834	12.599833	10.140925	7.615432	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92303	28.391916	13.445411	12.651936	10.906885	0.579376	0.326419	0.181718	0.100588	84.416664	0	0	1	3	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	598.99237	1.780932	597.21143	53.039043	80.882675	99.77256	7.378686	7.248838	11.360349	4.298225	0	35.550434	299.46155	18.41943	24.717337	44.992203	0	15.935058	30.189354	41.449295	215.40475	143.75055	23.302103	7.98017	8.188327	0	24.663788	833
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCOCC1)c1cc(-n2nccc2)ccc1	BACE_834	0	null	6.958607	485.54611	0.6164	4	3	9	35	2	2	4	92.989998	86.917999	127.6351	58.821999	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	1	1	0	1	0	0	0	0	0	1	0	6	0	10	2	0	1	5	0	1	0	0	1	1	0	0	0	1	0	1	1	1	1	0	2	0	0	0	0	0	3.7294	0	15.8342	0	34.131802	2.1573	0	1.2554	8.0879	0	1.5657	0	0	5.3299	5.6358	0	0	0	6.1475	0	3.2743	17.573099	16.182199	9.1159	0	34.2738	0	0	0	0	0	3.7294	0	2.639	0	3.4132	1.0786	0	1.2554	1.6176	0	1.5657	0	0	5.3299	5.6358	0	0	0	6.1475	0	3.2743	17.573099	16.182199	9.1159	0	17.1369	0	0	0	0	0	182	515	211	469	53	25.136749	1.917808	2.050724	0.199455	3,873	6.509244	32.006508	24	2.905041	0.214794	1,506.793	147.39973	188.34482	78	16,610	28,899	35.808979	11	17,317	51,865	221.31429	156	2,286	137	50.484631	5.691567	2.360324	896	419	11.971429	1.689796	19.66226	11.773816	9.065484	6.556201	4.609684	2.784996	0.561779	0.309837	0.171047	0.097854	0.055538	0.030272	3,387.3333	241.96097	5.597481	1,080	0.929512	8.5	3.777778	2.340278	1.645556	1.506944	0.885624	0.641546	0.471175	0.316242	0.284971	0.223684	0.071279	0.044156	0.029919	0.02691	0.015537	0.011664	0.009239	0.007354	0.006951	0.439743	18,270	82.708282	147.39973	106.80866	0	0	20	35	81	0	82	0	0	22	0	54	0	0	0	0	4	0	0	3,277.3452	3,281.7253	3,275.4976	4,167.4438	4,426.2412	1.623294	1.621329	1.623861	1.294613	1.224308	15	8	0.875	1.386425	24.838287	16.842974	15.515944	12.085313	9.833055	7.009074	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92303	27.904806	13.100196	12.31552	10.444527	0.579376	0.326419	0.181718	0.100588	86.916664	0	0	1	3	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	596.84729	1.780932	595.06635	53.365509	79.742088	113.02061	21.84379	5.29251	15.658573	0	0	35.550434	272.37375	28.423664	24.717337	36.70599	11.530024	0	17.159994	49.710567	162.16888	202.29643	23.302103	7.98017	8.188327	0	24.663788	834
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C[C@@H](CC)C	BACE_835	0	null	6.958607	401.44958	5.2777	3	0	7	29	2	2	3	67.919998	74.417999	106.7969	48.375	1	0	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	3	0	2	0	8	2	0	2	4	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	2	0	0	0	0	0	13.5928	0	6.1178	0	27.4725	0.203	0	2.1786	7.8658	0	-0.3482	0	9.45	0	0	0	0	6.543	0	2.8596	0	0	16.714199	6.0965	0	30.1262	0	0	0	0	0	4.5309	0	3.0589	0	3.4341	0.1015	0	1.0893	1.9664	0	-0.3482	0	9.45	0	0	0	0	6.543	0	2.8596	0	0	16.714199	6.0965	0	15.0631	0	0	0	0	0	152	442	182	410	50	19.591572	1.784615	1.965156	0.225926	2,180	5.369458	26.975681	21	2.808811	0.214795	2,486.0596	116.07141	144.60054	64.5	9,008	16,052	29.093935	11	8,878	27,202	150.34483	97	1,547	125	40.051033	6.27104	4.250039	618	300	10.344828	1.669441	16.731918	9.557943	7.365385	5.363154	3.431739	2.154081	0.576963	0.308321	0.163675	0.087921	0.043997	0.023162	1,749.3334	101.33432	3.391406	180	0.924962	8	4.222222	3.361111	2.002222	1.32	1.006576	0.659758	0.50922	0.295324	0.119784	0.258065	0.093827	0.067222	0.039259	0.025882	0.023966	0.01885	0.014977	0.009844	0.007046	0.551893	8,695	68.26284	116.07141	87.055061	0	0	16.75	6	30	0	54	0	0	7	0	22	0	0	0	0	2	0	0	1,753.3334	1,755.2777	1,751.6245	2,205.8154	2,326.2947	2.19541	2.193422	2.196866	1.805551	1.727765	14	7	1	1.766313	21.181435	13.77293	12.767447	10.596617	8.380982	6.051438	21.181435	13.77293	12.767447	10.596617	8.380982	5.851454	0.730394	0.444288	0.283721	0.173715	0.107448	0.066494	3.76188	262.10172	23.54348	10.002596	7.506597	8.120549	0.58783	0.346917	0.186378	0.106132	74.416664	0	0	1	2	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	497.26743	0	497.26743	53.436172	62.533512	56.947674	9.751966	53.682526	5.065188	0	0	0	255.85039	0	40.543346	9.706819	36.484203	0	76.540794	27.856085	165.72192	91.162437	31.029167	3.271739	7.98017	0	6.970751	835
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1	BACE_837	0	null	6.954677	671.77429	2.8521	6	3	15	47	1	3	4	142.52	120.753	174.6981	78.676003	1	1	1	1	1	1	0	1	1	0	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	1	0	0	1	0	0	2	1	8	1	10	2	0	2	8	0	0	0	0	1	1	0	0	1	0	1	0	1	3	2	0	2	0	0	1	0	0	7.8435	6	17.828899	3.4214	33.625	1.7228	0	2.9467	13.0193	0	0	0	0	4.8761	5.8055	0	0	6.347	0	3.2862	0	17.7868	53.117401	15.9363	0	35.4972	0	0	-2.79	0	0	3.9218	6	2.2286	3.4214	3.3625	0.8614	0	1.4733	1.6274	0	0	0	0	4.8761	5.8055	0	0	6.347	0	3.2862	0	17.7868	17.705799	7.9682	0	17.7486	0	0	-2.79	0	0	238	693.02368	273	566.9231	73	32.303787	1.837134	1.988369	0.175944	8,734	8.079556	40.662994	28	3.275112	0.196385	124,326.69	220.32582	277.11694	103.66666	36,391	61,707.461	65.141693	15	37,278	106,601.84	371.65958	251	5,671	296	83.978996	6.843237	5.408829	1,508	721	15.340425	2.03531	26.792782	15.895002	12.070861	8.394423	5.909807	3.358292	0.570059	0.3179	0.17494	0.098758	0.055232	0.030255	7,761.6665	417.14529	5.824318	1,296	0.9537	11.5	5.111111	3.6875	2.622222	2.090278	1.528163	0.862847	0.945326	0.630625	0.525048	0.23	0.074074	0.050514	0.03642	0.028247	0.018866	0.010272	0.011966	0.007691	0.006326	0.468049	49,435	113.47304	220.32582	150.98715	0	0	27.277779	39	164	23	74	0	0	141	39	134	0	0	24	0	4	0	0	7,051.7886	7,184.8276	7,049.8765	9,623.8135	10,177.063	1.776391	1.743982	1.776673	1.324763	1.257253	20	10	1	1.44298	34.226116	23.303848	21.81329	17.0826	14.040874	9.184368	33.976116	22.482735	20.508604	15.980138	13.024392	8.561242	0.722896	0.449655	0.297226	0.188002	0.121723	0.077128	5.256122	486.65607	40.157372	19.843979	16.966417	16.954937	0.5769	0.326597	0.169714	0.091969	120.30556	0	0	0	4	0	0	0	47	50	24	24	4	4	1	1	44	-20	0.510638	-1.666667	0.166667	810.57617	1.780932	808.79523	88.750191	111.54592	119.10977	9.751966	21.871319	21.1099	0	0	35.550434	402.88663	28.171394	17.938335	54.112717	33.175568	11.863713	26.037289	100.60101	215.31422	247.57333	35.244987	0	15.87979	0	24.663788	837
O1c2c(cc(cc2)-c2cccnc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_838	0	null	6.946921	336.3877	1.597	4	0	1	25	0	1	4	80.809998	56.501999	93.717201	42.860001	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	3	0	1	0	7	0	0	2	4	0	2	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	12.6837	0	2.1712	0	23.424801	0	0	2.4856	8.0897	0	0.934	0	9.3848	0	0	0	0	6.6236	5.7191	2.9535	0	0	16.447599	8.8289	0	0	0	0	0	0	0	4.2279	0	2.1712	0	3.3464	0	0	1.2428	2.0224	0	0.467	0	9.3848	0	0	0	0	6.6236	5.7191	2.9535	0	0	16.447599	8.8289	0	0	0	0	0	0	0	144	354	177	386	47	18.087494	1.875	2.061636	0.235131	1,326	4.42	23.305948	25	2.428493	0.203279	539.61841	98.678574	116.10381	54	5,858	9,519	18.016001	11	6,057	15,659	106.08	73	827	84	26.811356	6.05431	2.283596	441	203	8.12	1.1744	14.484046	8.198244	7.185617	4.795308	3.590773	2.289172	0.579362	0.292794	0.163309	0.078612	0.042747	0.022225	919.41907	90.503975	2.454909	1,050	0.878383	7.5	4.222222	3.361111	2.173889	1.490278	0.69805	0.446216	0.279935	0.129066	0.049383	0.267857	0.09596	0.071513	0.048309	0.034658	0.021153	0.018592	0.013997	0.010756	0.012346	0.582794	4,382	61.190189	98.678574	74.068344	0	0	13	30	39	0	0	0	0	5	0	0	0	0	0	0	0	0	0	1,050.381	1,051.0511	1,050.5328	1,290.7375	1,347.696	2.017972	2.016777	2.017694	1.665114	1.600663	10	5	1	1.602908	17.819626	11.822934	11.945272	10.006471	8.489629	6.283567	17.819626	11.822934	11.945272	10.006471	8.489629	6.083582	0.712785	0.422248	0.271483	0.16404	0.101067	0.062077	3.445447	231.81586	18.367348	6.557851	5.258488	4.818013	0.610238	0.362469	0.202928	0.121891	56.5	0	0	1	3	0	0	0	25	28	20	22	4	2	0.5	2	42	-20	0.8	-2	0.1	396.48578	0	396.48578	50.678848	32.20311	76.956314	31.595757	16.265728	5.065188	0	0	0	183.72086	9.751966	40.23315	9.706819	0.447259	0	17.159994	48.307766	163.74533	75.524834	20.071724	3.556777	7.98017	0	0	838
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1	BACE_839	0	null	6.920819	501.66141	2.0701	3	4	11	35	0	3	4	123.73	79.250999	134.2917	61.116001	1	0	1	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	0	1	0	0	1	0	8	0	8	3	0	1	4	0	0	0	0	1	2	0	0	0	0	1	0	1	3	0	0	0	0	0	1	0	0	4.5913	0	21.264	0	30.794701	5.5359	0	1.3034	9.4625	0	0	0	0	5.3109	12.1311	0	0	0	0	3.436	0	17.527599	52.226299	0	0	0	0	0	-2.5772	0	0	4.5913	0	2.658	0	3.8493	1.8453	0	1.3034	2.3656	0	0	0	0	5.3109	6.0656	0	0	0	0	3.436	0	17.527599	17.4088	0	0	0	0	0	-2.5772	0	0	182	415.02368	211	345.92307	53	25.136749	1.917808	2.050724	0.199455	3,823	6.42521	31.95693	24	2.828445	0.210168	835.05865	146.80338	187.8501	74.666664	16,416	23,997.154	36.813061	11	17,147	36,411.23	218.45714	151	2,361	142	48.916576	6.433963	5.166603	847	396	11.314285	1.619592	20.618443	13.199266	10.276758	7.414306	5.358696	3.1206	0.589098	0.347349	0.193901	0.112338	0.064563	0.035063	3,339.6667	238.55608	4.844947	648	1.042047	8	4.055556	2.409722	2.012778	1.597222	0.987029	0.58677	0.534911	0.351265	0.241602	0.210526	0.081111	0.045466	0.037977	0.027538	0.01645	0.010294	0.010287	0.007474	0.005619	0.447124	17,549	81.948212	146.80338	113.3125	0	0	18.777779	36	92	22	0	0	0	41	17	0	0	0	0	0	0	0	0	3,075.5625	3,198.3015	3,076.0305	4,102.9033	4,231.2871	1.745835	1.681798	1.74557	1.316799	1.2751	14	7	1	1.407757	25.088287	17.67362	16.738323	13.290233	10.840553	7.38079	24.838287	16.852505	15.433637	11.612855	9.824072	6.669916	0.709665	0.443487	0.291201	0.184331	0.118362	0.075794	4.482203	329.28564	28.506578	15.181894	12.731462	12.365252	0.57932	0.331981	0.175752	0.100017	80.305557	1	0	0	3	0	0	0	35	38	21	21	4	4	1	1	38	-17	0.6	-1.619048	0.190476	632.85217	6.230293	626.62189	60.31773	85.508636	119.12807	4.449362	5.003803	9.368727	0	0	0	349.07587	18.41943	24.717337	6.779002	33.175568	0	53.205711	47.910667	246.84021	133.51651	27.744167	0	15.87979	0	24.663788	839
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(=O)CC1)c1cc(ccc1)C(C)(C)C	BACE_840	0	null	6.920819	487.60181	2.7152	3	3	9	35	0	2	3	83.010002	88.334999	130.64259	58.924	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	4	0	6	0	7	2	0	2	5	0	2	0	0	1	1	0	0	0	0	0	0	1	2	0	0	2	0	0	0	0	0	19.2414	0	16.0938	0	26.199699	2.2718	0	3.3152	9.4923	0	3.5281	0	0	5.5062	5.7357	0	0	0	0	0	0	17.895901	33.3811	0	0	34.671101	0	0	0	0	0	4.8103	0	2.6823	0	3.7428	1.1359	0	1.6576	1.8985	0	1.7641	0	0	5.5062	5.7357	0	0	0	0	0	0	17.895901	16.6905	0	0	17.3356	0	0	0	0	0	182	473	209	420	55	23.057306	1.75	1.932434	0.208255	3,818	6.416807	31.841587	24	2.825134	0.210802	29,099.699	147.62935	187.84995	77	15,778	26,428	35.366531	13	15,827	43,544	218.17143	153	2,281	132	55.110989	5.69558	2.368349	825	399	11.4	1.588571	21.035782	12.251025	10.82163	6.984577	4.918689	3.042877	0.601022	0.331109	0.200401	0.109134	0.061484	0.034976	3,368.6667	162.59665	5.399767	216	0.993326	11.5	4.666667	2.875	2.044444	1.958333	1.158367	0.887153	0.714538	0.356875	0.384144	0.310811	0.08642	0.052273	0.03786	0.03497	0.019633	0.01613	0.014011	0.007758	0.009369	0.579866	17,641	82.400314	147.62935	102.55312	0	0	20	4	28	0	28	0	0	24	0	56	0	0	0	0	4	0	0	3,330.1428	3,333.7522	3,328.1709	4,016.708	4,215.959	1.914459	1.912557	1.915197	1.600674	1.529965	14	7	1	1.681129	25.802753	16.375666	16.396139	11.62372	9.383378	6.508853	25.802753	16.375666	16.396139	11.62372	9.383378	6.508853	0.737222	0.442586	0.303632	0.181621	0.117292	0.074814	4.253456	326.8941	29.438499	12.618457	11.43428	10.613383	0.597438	0.319986	0.16216	0.095778	88.333336	0	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	650.31549	23.105251	627.21021	74.772453	52.395756	86.74482	21.32432	7.938765	11.360349	0	0	35.550434	360.22858	18.41943	42.655674	35.550434	0	0	56.657166	27.648426	291.10049	108.20742	29.244165	7.98017	8.188327	0	24.663788	840
O(C)c1ccc(cc1C1CCCC1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_841	0	null	6.920819	440.5368	4.452	4	0	5	33	0	1	5	80.809998	70.418999	127.9682	59.453999	1	0	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	2	0	4	0	11	1	0	2	6	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	7.8073	0	12.7513	0	39.701099	2.1607	0	2.5233	14.1355	0	-0.1831	0	9.767201	0	0	0	0	6.9063	5.8976	3.0482	0	0	17.408501	8.5897	0	0	0	0	0	0	0	3.9037	0	3.1878	0	3.6092	2.1607	0	1.2617	2.3559	0	-0.1831	0	9.767201	0	0	0	0	6.9063	5.8976	3.0482	0	0	17.408501	8.5897	0	0	0	0	0	0	0	182	426	224	462	60	24.849066	1.98995	2.123365	0.200606	2,891	5.475379	29.731892	28	2.729832	0.189616	256.98444	145.2281	169.77954	70	12,751	19,574	30.426079	12	13,537	31,392	175.21213	114	2,020	141	28.697243	6.76118	2.489407	730	333	10.090909	1.504132	18.992119	11.3718	8.805197	6.957739	4.479337	3.357794	0.575519	0.307346	0.163059	0.088073	0.044793	0.026649	2,225.4666	221.15701	3.43409	5,400	0.922038	6.5	5.111111	3.263889	1.944444	1.7125	1.29229	0.849029	0.488079	0.297824	0.1208	0.175676	0.09465	0.054398	0.031362	0.026758	0.021538	0.014638	0.009386	0.008509	0.00604	0.436916	11,469	83.341568	145.2281	99.729561	0	0	16.5	30	49	0	0	0	0	7	0	0	0	0	0	0	0	0	0	2,314.8333	2,315.7373	2,315.0229	2,612.8474	2,685.1965	1.75071	1.750071	1.750581	1.576644	1.540229	13	7	0.857143	1.405156	23.001425	16.040878	14.349967	13.338762	10.44798	8.051095	23.001425	16.040878	14.349967	13.338762	10.44798	7.359529	0.697013	0.433537	0.26574	0.168845	0.10448	0.063444	4.140978	338.43027	24.68371	10.545954	8	7.888281	0.586095	0.370837	0.209133	0.118047	70.416664	0	0	2	3	0	0	0	33	37	28	28	5	5	1	1	51	-23	0.848485	-1.642857	0.178571	531.30536	0	531.30536	54.417084	71.11351	76.956314	31.595757	21.558237	5.065188	0	0	0	270.59924	9.751966	40.23315	9.706819	0.447259	0	51.79871	51.421768	180.3008	156.32124	20.071724	3.271739	7.98017	0	0	841
O1CCc2cc(ccc12)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_842	0	null	6.920819	384.43051	2.7917	4	0	3	29	0	1	5	80.809998	64.085999	109.6868	52.113998	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	1	0	2	0	11	0	0	2	6	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	3.7272	0	4.3893	0	37.407299	0	0	2.2153	12.4751	0	-0.3103	0	9.4017	0	0	0	0	6.5168	5.7403	2.8665	0	0	16.568199	7.7643	0	0	0	0	0	0	0	3.7272	0	2.1946	0	3.4007	0	0	1.1076	2.0792	0	-0.3103	0	9.4017	0	0	0	0	6.5168	5.7403	2.8665	0	0	16.568199	7.7643	0	0	0	0	0	0	0	164	408	203	444	53	22.364161	2.035088	2.162312	0.211458	2,025	4.987685	26.674046	27	2.641406	0.197083	80.40522	121.30617	142.6375	62	9,147	14,810	23.457788	11	9,853	25,436	139.65517	91	1,411	113	27.275892	6.474311	2.463619	603	270	9.310345	1.307967	16.000555	9.500608	7.288051	5.622492	3.748932	2.462664	0.551743	0.287897	0.148736	0.07809	0.041197	0.021602	1,508.5747	169.31018	3.129271	5,220	0.863692	6	4.666667	3.055556	1.699444	1.365	1.008209	0.639845	0.305902	0.153434	0.064589	0.181818	0.095238	0.057652	0.033322	0.02625	0.020164	0.014542	0.00927	0.007306	0.005382	0.445563	7,415	72.403778	121.30617	87.83033	0	0	14.5	30	49	0	0	0	0	7	0	0	0	0	0	0	0	0	0	1,589.9048	1,590.6567	1,590.0406	1,800.1346	1,853.87	1.768082	1.767311	1.767946	1.584904	1.544996	12	6	1	1.396332	20.009861	14.092191	12.924311	12.050638	9.518525	7.161626	20.009861	14.092191	12.924311	12.050638	9.518525	6.575559	0.689995	0.427036	0.263761	0.16737	0.104599	0.063227	3.890578	285.74197	20.877869	8.501458	6.738341	6.120425	0.59366	0.372562	0.208118	0.117584	64.083336	0	0	2	3	0	0	0	29	33	26	28	5	3	0.6	1.666667	53	-25	0.896552	-1.923077	0.115385	425.84836	0	425.84836	36.619637	71.11351	76.956314	31.595757	21.558237	5.065188	0	0	0	182.93971	9.751966	40.23315	9.706819	0.447259	0	42.899986	48.379406	90.90506	152.20107	20.071724	3.271739	7.98017	0	0	842
OC(C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)C)CC(C)C)CC(C(=O)NCCCC)C	BACE_843	0	null	6.920819	484.67239	2.2124	5	5	16	34	0	5	0	136.63	84.999001	132.38969	53.034	1	0	1	0	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	8	0	6	0	0	7	0	4	0	0	0	0	0	0	4	0	0	0	0	0	0	1	4	0	0	0	0	0	0	0	0	38.4464	0	17.9531	0	0	11.7073	0	6.4674	0	0	0	0	0	0	24.217501	0	0	0	0	0	0	18.2656	71.653	0	0	0	0	0	0	0	0	4.8058	0	2.9922	0	0	1.6725	0	1.6169	0	0	0	0	0	0	6.0544	0	0	0	0	0	0	18.2656	17.9132	0	0	0	0	0	0	0	0	152	392	164	332	45	19.016207	1.569231	1.749448	0.229318	4,007	7.142602	31.861744	11	3.234706	0.245372	4,754,016.5	130.46138	184.97304	75	15,070	23,486	41.529411	11	13,817	33,073	235.70589	165	2,404	200	54.22525	5.832368	2.241439	891	471	13.852942	2.382353	22.3643	12.614331	10.206244	5.542785	3.651737	2.329868	0.657773	0.382252	0.237355	0.123173	0.073035	0.042361	4,007	-103.90133	6.741036	1	1.146757	9.5	4	2.375	2.4	1.388889	0.897959	0.71875	0.395062	0.32	0.330579	0.287879	0.093023	0.052778	0.048	0.025253	0.018326	0.015625	0.009406	0.008889	0.009183	0.559178	20,952	71.555916	130.46138	99.220848	226	2	21	39	121	0	0	0	0	80	0	0	0	0	0	0	0	0	0	3,691.6785	3,695.9055	3,692.3572	4,725.6709	5,002.457	5.444171	5.437731	5.443147	4.240188	4.003507	18	9	1	5.02234	26.421921	15.775871	14.475399	9.29944	6.671245	5.046794	26.421921	15.775871	14.475399	9.29944	6.671245	5.046794	0.777115	0.478057	0.336637	0.206654	0.133425	0.09176	4.156575	268.03479	34	18.275826	15.676049	18.275826	0.568417	0.292473	0.143549	0.085295	85	0	0	0	0	0	0	0	34	33	0	0	0	0	0	0	0	0	0	0	0	775.51904	0	775.51904	135.70477	16.638498	152.0058	0	0	0	0	0	0	471.17001	16.638498	85.311348	13.558003	0	0	66.283707	25.289171	453.69269	34.493179	40.143448	7.98017	32.128838	0	0	843
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)-c1ccoc1	BACE_844	0	null	6.920819	483.57001	3.1352	3	3	9	35	0	2	4	79.080002	85.084999	127.1155	60.130001	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	1	1	0	0	0	0	0	1	0	7	0	10	2	0	1	6	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	1	2	0	0	0	0	0	3.7756	0	21.965799	0	34.826199	2.3122	0	1.3051	11.0122	0	1.8072	0	0	5.5338	5.7142	0	0	0	0	0	0	17.7621	16.3011	0	7.3313	34.468498	0	0	0	0	0	3.7756	0	3.138	0	3.4826	1.1561	0	1.3051	1.8354	0	1.8072	0	0	5.5338	5.7142	0	0	0	0	0	0	17.7621	16.3011	0	7.3313	17.2342	0	0	0	0	0	182	485	211	445	53	25.136749	1.917808	2.050724	0.199455	3,873	6.509244	32.006508	24	2.905041	0.214794	1,506.793	147.39973	188.34482	77	16,610	28,019	35.808979	11	17,317	48,579	221.31429	156	2,286	137	48.020756	5.703687	2.346028	896	419	11.971429	1.689796	19.974939	12.221882	9.605641	7.018936	5.111057	3.12575	0.570713	0.321628	0.181239	0.10476	0.061579	0.033976	3,387.3333	241.96097	5.597481	1,080	0.964885	8.5	3.777778	2.340278	1.645556	1.506944	0.885624	0.641546	0.471175	0.316242	0.284971	0.223684	0.071279	0.044156	0.029919	0.02691	0.015537	0.011664	0.009239	0.007354	0.006951	0.439743	18,270	82.708282	147.39973	105.77962	0	0	19.5	4	32	0	28	0	0	28	0	60	0	0	0	0	4	0	0	3,322.0596	3,325.6794	3,320.0925	4,017.0464	4,217.9873	1.603242	1.601659	1.60385	1.339284	1.280078	15	8	0.875	1.386425	24.838287	16.842974	15.515944	12.085313	9.833055	7.009074	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92303	27.904806	13.100196	12.31552	10.444527	0.579376	0.326419	0.181718	0.100588	85.083336	0	0	1	3	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	604.88934	1.780932	603.1084	53.039043	79.742088	90.330795	31.372808	9.205164	11.360349	0	0	35.550434	294.28864	27.180967	24.717337	35.550434	0	0	30.189354	51.985619	208.02606	141.58084	44.826416	7.98017	8.188327	0	24.663788	844
Fc1ccc(cc1OCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_845	0	null	6.920819	411.35019	3.7608	4	0	7	29	1	1	3	77.150002	88.251999	94.683899	43.325001	1	0	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	1	0	2	0	7	1	0	2	5	0	1	0	1	0	0	0	0	1	0	1	0	0	1	2	0	4	0	0	0	0	0	3.4244	0	1.4749	0	18.5804	-2.3694	0	1.4026	4.3314	0	-0.869	0	9.0123	0	0	0	0	5.9636	0	2.4906	0	0	15.915	12.9853	0	62.294701	0	0	0	0	0	3.4244	0	0.7374	0	2.6543	-2.3694	0	0.7013	0.8663	0	-0.869	0	9.0123	0	0	0	0	5.9636	0	2.4906	0	0	15.915	6.4926	0	15.5737	0	0	0	0	0	152	572	183	474	51	19.591572	1.784615	1.965156	0.225926	2,160	5.320197	26.925997	21	2.808811	0.212509	2,480.0317	116.49495	144.326	68.5	8,921	18,992	28.858501	11	8,782	39,458	148.96552	96	1,536	129	61.833382	6.097068	4.337934	616	299	10.310345	1.626635	15.241396	8.469146	6.130108	4.421005	2.949237	1.829763	0.525565	0.273198	0.136225	0.071307	0.037332	0.01906	1,713.6666	99.268242	3.219178	180	0.819595	7.5	4.666667	3.298611	2.175556	1.514445	1.097098	0.731824	0.39155	0.320949	0.099072	0.241935	0.103704	0.064679	0.042658	0.029695	0.024934	0.019779	0.011865	0.011887	0.005828	0.551136	8,524	68.492577	116.49495	89.991013	0	0	18.75	6	48	0	102	0	0	22	0	88	0	0	0	0	60	0	0	1,662.8334	1,666.1564	1,659.3246	2,428.7363	2,632.5327	2.301188	2.297602	2.30455	1.669996	1.560359	14	7	1	1.784586	21.181435	13.789766	12.678339	10.672125	8.424276	6.272998	21.181435	13.789766	12.678339	10.672125	8.424276	6.073013	0.730394	0.444831	0.281741	0.172131	0.106636	0.066736	3.751015	263.32031	23.428288	9.925366	7.151872	8.018426	0.585696	0.34802	0.189114	0.110802	88.25	0	0	1	2	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	441.33136	0	441.33136	39.899593	53.953518	56.947674	19.503931	51.036274	15.810551	0	0	17.775217	186.40462	9.751966	40.543346	45.500507	36.484203	0	25.739992	39.612499	45.19006	131.06732	43.538635	8.951914	7.98017	0	6.970751	845
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cc(cc2)C#N)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_846	0	null	6.920819	618.69342	4.8009	5	3	13	45	0	2	4	124.2	114.503	164.0807	76.166	1	0	1	0	1	1	1	1	1	1	0	0	0	1	1	0	1	0	0	1	1	1	1	1	0	1	0	0	0	0	0	3	0	6	0	11	2	1	2	7	2	0	0	0	1	1	0	1	0	0	1	1	1	2	1	0	2	0	0	0	0	0	12.7038	0	15.4157	0	35.3955	1.6595	3.1484	1.9032	10.1133	3.3891	0	0	0	4.8376	5.6658	0	11.4639	0	0	3.7497	2.9696	17.5762	35.676701	7.9891	0	35.1362	0	0	0	0	0	4.2346	0	2.5693	0	3.2178	0.8297	3.1484	0.9516	1.4448	1.6945	0	0	0	4.8376	5.6658	0	11.4639	0	0	3.7497	2.9696	17.5762	17.8384	7.9891	0	17.5681	0	0	0	0	0	228	667	265	617	71	31.035275	1.836735	1.993063	0.179503	7,815	7.89394	39.318104	27	3.299738	0.201366	124,280.27	207.46759	262.24268	99.5	32,549	55,952	62.51852	15	33,271	97,428	347.33334	234	5,100	277	72.236504	6.798005	2.438669	1,433	685	15.222222	2.059259	25.595072	14.822194	11.023345	7.64033	5.077982	3.178721	0.568779	0.308796	0.16702	0.089886	0.047905	0.025843	6,881.2876	385.74741	5.732551	1,044	0.926387	10	4.666667	3.888889	2.863889	1.833889	1.505488	0.934099	0.811571	0.543449	0.559339	0.208333	0.070707	0.054773	0.040336	0.025829	0.020073	0.012131	0.010821	0.007344	0.007559	0.450349	43,649	108.33405	207.46759	136.78796	0	0	25.75	66	145	0	100	0	0	54	0	80	0	0	0	0	4	0	0	6,458.9287	6,467.9009	6,457.082	8,424.8984	8,968.7314	1.724307	1.722029	1.724598	1.336586	1.259048	20	10	1	1.429334	32.509495	21.624962	19.164412	15.734192	12.480772	8.908069	32.509495	21.624962	19.164412	15.734192	12.480772	8.671069	0.722433	0.45052	0.29037	0.185108	0.117743	0.073484	5.122586	460.74774	37.696796	18.591265	15.320601	15.574025	0.573545	0.335052	0.178198	0.100846	114.5	0	0	1	3	0	0	0	45	48	21	23	4	2	0.5	2	44	-21	0.466667	-2	0.095238	770.84076	1.780932	769.05981	77.625069	102.43847	114.6656	21.378819	28.797565	16.425537	4.298225	0	35.550434	369.66101	28.171394	35.318058	43.034393	18.28244	0	40.495079	75.057655	208.22612	236.67891	35.014828	0	15.87979	0	34.682064	846
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(F)(F)F	BACE_847	0	null	6.920819	433.3623	1.4975	5	0	5	31	0	1	4	102.29	92.668999	103.4942	46.231998	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	1	0	1	0	8	0	0	2	5	0	2	0	1	0	0	0	0	1	3	1	1	0	1	0	0	4	0	0	0	0	0	3.3451	0	-0.2496	0	19.6474	0	0	1.1576	4.5688	0	-5.0869	0	8.9358	0	0	0	0	5.8236	15.2305	2.387	1.7712	0	15.8182	0	0	61.598202	0	0	0	0	0	3.3451	0	-0.2496	0	2.4559	0	0	0.5788	0.9138	0	-2.5435	0	8.9358	0	0	0	0	5.8236	5.0768	2.387	1.7712	0	15.8182	0	0	15.3995	0	0	0	0	0	172	612	208	551	54	21.671013	1.823529	2.011871	0.214813	2,493	5.361291	28.27697	27	2.711429	0.198683	5,584.1245	131.30501	156.79369	72.5	10,652	22,033	29.167534	13	10,888	45,943	160.83871	105	1,731	121	65.488312	6.557019	5.758353	657	309	9.967742	1.454735	16.006647	8.902078	6.908128	4.888064	3.181064	2.076803	0.516343	0.261826	0.132849	0.069829	0.035742	0.018218	1,975.0667	158.46838	3.454551	900	0.785477	9	4.888889	3.736111	2.184444	1.688611	1.297324	0.9054	0.62037	0.224074	0.202224	0.264706	0.094017	0.069187	0.038324	0.029625	0.026476	0.018478	0.013486	0.007469	0.013482	0.561768	9,782	76.43837	131.30501	94.740532	0	0	19.25	123	35	0	212	0	0	0	0	31	0	0	0	0	39	0	0	1,940.6649	1,944.5277	1,936.7594	2,501.9407	2,684.4119	2.002216	1.999047	2.005032	1.613786	1.521827	13	7	0.857143	1.56853	22.38854	14.614846	14.631562	11.685349	9.257279	7.157307	22.38854	14.614846	14.631562	11.685349	9.257279	6.57124	0.722211	0.429848	0.281376	0.166934	0.104014	0.063185	3.898342	302.78326	23.907272	9.190814	7.937673	7.087977	0.60509	0.346752	0.191321	0.109756	92.666664	0	0	2	2	0	0	0	31	34	22	22	4	4	1	1	40	-18	0.709677	-1.636364	0.181818	435.2623	0	435.2623	32.079407	19.633526	132.00191	43.68758	72.9674	18.943968	0	0	17.775217	98.173279	0	32.578724	46.36557	66.0327	0	8.579997	19.80625	84.514656	108.17188	56.23922	3.271739	7.98017	0	1.721394	847
S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC(F)(F)F)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_848	0	null	6.920819	523.63068	3.4471	2	3	8	36	0	4	4	95.150002	95.417999	132.7832	60.852001	1	0	1	0	1	1	0	0	1	1	1	0	0	1	0	1	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	3	0	5	0	8	3	0	0	4	2	2	0	0	1	0	1	0	0	0	0	0	1	2	0	0	3	0	0	1	0	0	15.0434	0	9.2459	0	30.850201	3.9757	0	0	10.1783	3.6508	-1.8862	0	0	5.0106	0	4.8498	0	0	0	0	0	17.6308	35.420601	0	0	47.7085	0	0	-2.3911	0	0	5.0145	0	1.8492	0	3.8563	1.3252	0	0	2.5446	1.8254	-0.9431	0	0	5.0106	0	4.8498	0	0	0	0	0	17.6308	17.7103	0	0	15.9028	0	0	-2.3911	0	0	198	519.02368	229	407.46155	56	24.443602	1.777778	1.971883	0.202263	4,414	7.006349	33.022701	30	3.09761	0.228995	39,591.43	152.83977	197.37035	79.166664	18,720	31,259.539	41.759258	15	19,312	52,478.309	245.22223	174	2,564	154	65.359207	5.835918	5.570729	1,016	479	13.305555	2.305556	21.068447	12.836454	11.85991	7.675363	5.687267	3.764246	0.585235	0.32914	0.197665	0.109648	0.063902	0.03585	3,616.5115	251.43512	5.842342	1,044	0.98742	12.5	4.666667	3.416667	2.718889	1.625556	1.045669	0.776042	0.779282	0.543133	0.317419	0.320513	0.077778	0.061012	0.05035	0.030103	0.02134	0.015217	0.016235	0.011315	0.007935	0.603862	23,020	86.080666	152.83977	113.47257	0	0	20.527779	9	37	11	48	0	0	12	6	96	0	0	30	0	6	0	0	3,665.052	3,753.6135	3,661.6365	4,358.9116	4,482.1426	1.59443	1.552636	1.595436	1.358161	1.329131	17	9	0.888889	1.327375	26.552753	17.553793	19.351828	13.065819	10.976441	8.701022	26.302753	16.700239	18.065598	12.251044	9.946411	7.472729	0.730632	0.428211	0.301093	0.175015	0.111757	0.074727	4.445167	345.89401	29.30969	11.436008	12.375283	9.31072	0.613426	0.316455	0.162829	0.099078	94.972221	0	0	1	3	0	0	0	36	39	21	22	4	3	0.75	1.333333	41	-19	0.583333	-1.809524	0.142857	613.74408	1.780932	611.96313	53.350971	67.237328	93.218689	10.921895	66.596764	0	4.298225	0	0	318.12021	24.192556	0	33.795429	54.055416	0	65.23716	30.294682	193.73477	157.07796	10.746737	10.035862	8.188327	0	26.385181	848
S1(=O)(=O)CC(Cc2cc(O)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_849	0	null	6.920819	451.57458	1.663	3	4	6	31	0	4	3	125.61	80.167999	118.5903	54.143002	1	0	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	3	0	4	0	6	3	0	0	6	0	1	0	1	1	0	0	0	0	0	0	0	2	2	0	0	1	0	0	1	0	0	15.0014	0	8.5764	0	22.998199	3.7582	0	0	10.164	0	1.7822	0	8.7536	4.9493	0	0	0	0	0	0	0	31.131599	34.741699	0	0	17.542101	0	0	-2.4031	0	0	5.0005	0	2.1441	0	3.833	1.2527	0	0	1.694	0	1.7822	0	8.7536	4.9493	0	0	0	0	0	0	0	15.5658	17.370899	0	0	17.542101	0	0	-2.4031	0	0	166	401.02368	192	318.46155	50	20.284718	1.722222	1.923883	0.222032	2,882	6.197849	29.080379	24	2.927457	0.234488	18,626.842	123.32241	161.40506	67.166664	12,023	19,246.154	30.634756	13	12,107	30,514.615	185.93549	132	1,672	118	55.765648	5.880018	5.104885	755	363	11.709678	1.995838	18.475275	11.102981	10.38455	6.62012	4.892614	3.065968	0.595977	0.336454	0.207691	0.112205	0.067022	0.040342	2,380.6667	129.2809	5.179062	216	1.009362	10.5	4.444445	3.1875	2.4	1.215278	0.875918	0.777778	0.600151	0.3525	0.169268	0.318182	0.088889	0.06375	0.054545	0.029641	0.021364	0.018088	0.014638	0.011016	0.00651	0.620112	13,330	71.731262	123.32241	98.423012	0	0	17.527779	9	48	11	11	0	0	35	13	27	0	0	7	0	0	0	0	2,406.7351	2,468.7727	2,405.8943	2,902.4773	2,974.7461	1.868171	1.816135	1.868611	1.561104	1.528076	15	8	0.875	1.569284	23.224327	15.207546	16.297716	11.72618	9.500597	6.803556	22.974327	14.353992	15.011485	10.911406	8.470567	5.878012	0.741107	0.434969	0.30023	0.184939	0.116035	0.077342	3.996275	275.29041	26.053049	10.37054	9.678012	8.715618	0.612558	0.334767	0.15974	0.089745	79.722221	0	0	0	3	0	0	0	31	33	18	18	3	3	1	1	33	-15	0.580645	-1.666667	0.166667	556.85632	1.780932	555.07538	49.186646	71.510376	111.29382	0	7.938765	15.429726	0	0	17.775217	283.72177	34.805656	12.853045	51.570648	0	0	56.657166	27.648426	154.64345	141.13887	36.498634	0	16.376654	0	24.663788	849
Clc1ccc(nc1)C(=O)Nc1cc(C2(Oc3c(cccc3)C(=N2)N)C)c(F)cc1	BACE_850	0	null	6.920819	410.8287	3.5183	4	1	3	29	0	1	4	89.599998	73.363998	106.3279	51.097	1	0	0	0	1	0	0	1	1	0	1	0	1	0	1	0	0	1	1	0	0	0	1	1	0	1	0	0	0	1	0	1	0	0	0	10	0	0	2	7	0	1	0	1	0	1	0	0	1	1	0	0	0	1	1	0	1	0	0	0	1	0	3.6613	0	0	0	28.3892	0	0	1.5827	7.9731	0	-0.4878	0	9.1901	0	4.2779	0	0	6.0577	5.1049	0	0	0	14.6136	7.8867	0	17.511999	0	0	0	6.824	0	3.6613	0	0	0	2.8389	0	0	0.7914	1.139	0	-0.4878	0	9.1901	0	4.2779	0	0	6.0577	5.1049	0	0	0	14.6136	7.8867	0	17.511999	0	0	0	6.824	0	158	447.60495	188	459.11111	50	20.977865	1.901639	2.061378	0.218333	2,300	5.665025	27.355303	24	2.90525	0.229725	406.36929	115.31133	146.34763	63.833332	10,060	17,146.111	26.848989	11	10,570	30,138.777	158.6207	112	1,352	131	41.65744	6.677434	2.637123	724	333	11.482759	1.671819	15.317706	8.722775	6.588556	4.48951	3.073231	1.63074	0.528197	0.272587	0.140182	0.072411	0.037478	0.018962	1,757.5619	150.2785	4.441793	1,260	0.81776	7.5	4.444445	2.75	2.271111	1.229167	0.71102	0.538194	0.336105	0.21125	0.222834	0.234375	0.094563	0.055	0.049372	0.02998	0.018711	0.015377	0.011203	0.008125	0.010611	0.516706	9,849	68.713364	115.31133	90.036507	0	0	15.666667	35	40	0	23	33	0	7	0	11	17	0	0	0	0	11	0	1,733.6205	1,748.3772	1,732.6824	2,466.3916	2,642.3088	1.816955	1.805936	1.817604	1.288753	1.204737	15	8	0.875	1.378449	21.095648	14.142668	13.651995	11.274186	9.445204	6.323063	20.595648	13.853992	13.243747	10.985512	9.278537	6.108987	0.710195	0.432937	0.281782	0.177186	0.113153	0.071035	3.942327	263.93494	22.586006	9.488083	7.790657	7.389583	0.597003	0.350314	0.186827	0.104709	73.361115	0	0	0	4	0	0	0	29	32	22	23	4	3	0.75	1.333333	43	-20	0.758621	-1.818182	0.136364	418.58893	0	418.58893	29.680073	77.219978	82.992699	17.525383	14.710622	17.346695	4.699446	0	17.775217	156.63881	9.751966	30.791382	43.445107	0	0	44.06707	70.365707	53.482388	114.60372	47.538597	-3.148478	0	7.691464	0	850
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C([NH3+])C)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_851	0	null	6.910095	612.75018	2.4486	4	4	16	44	0	3	3	123.12	108.169	165.05611	76.348	1	0	1	0	1	1	0	1	1	0	0	1	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	4	0	7	0	10	3	0	2	8	0	0	1	0	1	1	0	0	0	0	1	0	1	2	1	0	2	0	0	0	0	0	18.325001	0	19.0597	0	35.2742	3.7075	0	2.824	14.6925	0	0	8.4015	0	4.9719	6.0137	0	0	0	0	4.3794	0	17.942699	37.641602	8.0907	0	35.728901	0	0	0	0	0	4.5813	0	2.7228	0	3.5274	1.2358	0	1.412	1.8366	0	0	8.4015	0	4.9719	6.0137	0	0	0	0	4.3794	0	17.942699	18.820801	8.0907	0	17.864401	0	0	0	0	0	216	594	246	541	67	29.243515	1.783784	1.943762	0.184921	7,443	7.867865	38.691471	23	3.243524	0.205067	441,546.91	198.22119	255.31679	97	30,402	49,811	59.227272	14	30,480	80,791	338.31818	227	4,898	268	67.297821	6.680586	2.409116	1,323	646	14.681818	2.07438	26.114859	15.198911	11.246099	7.389036	5.130211	3.094281	0.59352	0.330411	0.181389	0.097224	0.054577	0.031255	6,730.8335	259.87958	5.918348	216	0.991233	10.5	4.444445	3.375	2.528889	1.895833	1.222857	0.899306	0.921139	0.465	0.446587	0.228261	0.071685	0.050373	0.03719	0.026702	0.016751	0.01249	0.012618	0.006458	0.006766	0.462529	41,355	103.40071	198.22119	132.56517	0	0	25.5	42	112	0	76	0	0	54	0	80	0	0	0	0	4	0	0	6,316.9883	6,324.6333	6,315.0161	7,986.2832	8,448.1064	1.974791	1.972535	1.975184	1.578702	1.496326	19	10	0.9	1.679992	32.22504	21.035646	18.635246	14.502213	11.654691	7.96961	32.22504	21.035646	18.635246	14.502213	11.654691	7.96961	0.732387	0.457297	0.300568	0.190819	0.123986	0.080501	5.006026	431.76205	38.331493	19.642969	16.031528	17.112371	0.569589	0.327068	0.174097	0.097277	108.16666	0	0	0	3	0	0	0	44	46	18	18	3	3	1	1	33	-15	0.409091	-1.666667	0.166667	833.81738	8.842342	824.97504	100.4665	102.43847	131.14325	9.751966	12.653861	16.425537	0	0	35.550434	425.38739	35.232803	35.876671	43.034393	0	0	37.771442	86.075012	263.95782	200.34628	46.29224	0	23.571255	0	61.65947	851
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C)C	BACE_852	0	null	6.906579	590.65863	1.6679	5	3	13	41	1	3	3	138	112.753	149.4223	69.273003	1	0	1	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	1	0	0	4	0	3	0	10	2	0	2	8	0	0	0	0	1	1	0	0	0	0	1	0	1	4	1	0	2	0	0	1	0	0	13.9983	0	6.7844	0	31.864599	1.5534	0	1.6717	11.5015	0	0	0	0	4.7776	5.5331	0	0	0	0	2.7753	0	17.3603	65.3349	7.9266	0	34.736	0	0	-2.9428	0	0	3.4996	0	2.2615	0	3.1865	0.7767	0	0.8358	1.4377	0	0	0	0	4.7776	5.5331	0	0	0	0	2.7753	0	17.3603	16.3337	7.9266	0	17.368	0	0	-2.9428	0	0	208	637.02368	237	499.76923	63	26.75861	1.738516	1.920622	0.193316	6,106	7.446342	36.520195	25	3.095477	0.208212	1,510,008.6	180.61591	232.72372	91.166664	25,060	44,533.309	50.881618	15	25,177	79,070.617	297.85367	197	4,135	241	81.544403	6.384102	5.396417	1,136	553	13.487804	1.964307	23.525578	13.425866	10.501478	6.970161	4.399737	2.600373	0.573795	0.312229	0.172155	0.096808	0.050572	0.028576	5,488.3335	227.04794	5.563658	216	0.936688	12	4.666667	3.25	2.448889	2.020833	1.385306	0.65625	0.781557	0.525	0.463116	0.27907	0.076503	0.051587	0.040146	0.032077	0.020676	0.009943	0.013026	0.008203	0.007351	0.531231	32,203	96.431488	180.61591	131.59242	0	0	24.527779	18	116	17	50	0	0	136	38	132	0	0	24	0	4	0	0	4,958.4165	5,074.0347	4,956.4023	6,540.8198	6,831.8926	2.026808	1.986954	2.027337	1.562725	1.496868	17	9	0.888889	1.663992	30.569262	20.154615	20.004084	14.570137	10.965737	7.333492	30.319262	19.260279	18.593399	13.769274	10.544143	7.041971	0.739494	0.447913	0.30481	0.19124	0.121197	0.077384	4.75555	395.42618	35.856857	16.622942	14.80874	14.537718	0.591725	0.32671	0.158976	0.08819	112.30556	0	0	0	3	0	0	0	41	43	18	18	3	3	1	1	33	-15	0.439024	-1.666667	0.166667	701.96478	1.780932	700.18384	70.20092	102.66863	125.9049	9.751966	10.007607	21.1099	0	0	35.550434	326.77042	28.171394	35.876671	42.329433	33.175568	0	17.159994	76.891251	177.7314	209.18713	35.244987	5.653355	15.87979	0	24.663788	852
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccncc1	BACE_853	0	null	6.906579	381.405	2.6613	4	0	3	29	0	1	5	77.050003	66.585999	108.9461	53.800999	0	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	14	0	0	1	7	0	1	0	1	0	0	0	0	1	3	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	43.591702	0	0	1.1028	11.0874	0	-0.1361	0	9.1958	0	0	0	0	6.3958	16.392599	0	0	0	0	0	0	17.2129	0	0	0	0	0	0	0	0	0	3.1137	0	0	1.1028	1.5839	0	-0.1361	0	9.1958	0	0	0	0	6.3958	5.4642	0	0	0	0	0	0	17.2129	0	0	0	0	0	162	428	200	456	54	22.651842	2.083832	2.183869	0.210111	1,972	4.857143	26.508307	26	2.481684	0.190915	31.874754	122.38821	141.8672	62	8,873	15,232	23.034483	10	9,512	27,629	136	88	1,392	113	28.154566	6.670529	2.212198	572	257	8.862069	1.205708	15.327073	9.110816	6.813697	5.220046	3.842823	2.320436	0.52852	0.276085	0.141952	0.073522	0.038816	0.019665	1,453.6897	163.15033	2.898226	6,264	0.828256	5	4	3.201389	1.656111	1.188056	0.833605	0.486147	0.202586	0.112816	0.061626	0.151515	0.083333	0.059285	0.029055	0.021215	0.016345	0.011857	0.006535	0.005372	0.005602	0.384513	6,994	72.899422	122.38821	88.225662	0	0	14.5	68	0	0	36	0	0	0	0	0	0	0	0	0	0	0	0	1,518.5714	1,519.6611	1,517.6864	1,688.0951	1,741.4073	1.851637	1.850544	1.8524	1.693049	1.650992	11	6	0.833333	1.43956	19.846724	14.198344	12.742444	11.475807	10.260305	7.129981	19.846724	14.198344	12.742444	11.475807	10.260305	6.929997	0.68437	0.430253	0.265468	0.161631	0.103639	0.061327	3.863761	288.44424	20.822235	8.823897	6.462242	6.33563	0.58196	0.362503	0.219738	0.128143	66.583336	0	0	1	4	0	0	0	29	33	27	28	5	4	0.8	1.25	52	-24	0.931035	-1.777778	0.148148	394.40771	0	394.40771	12.853045	71.11351	109.2592	43.68758	23.915787	18.943968	0	0	17.775217	96.859406	0	32.001633	36.658752	0	0	42.899986	41.568829	48.290165	142.26558	50.722771	0	0	0	0	853
Oc1ccc(cc1-c1nccc(c1)C#CC)C1(N=C(C)C(=N1)N)C1CC1	BACE_855	0	null	6.886057	344.4097	4.2823	4	1	3	26	0	1	4	83.860001	55.751999	91.072304	44.701	1	0	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	2	0	1	0	6	1	2	2	5	0	1	0	1	0	0	0	0	2	1	0	0	1	0	0	0	0	0	0	0	0	0	7.6697	0	3.0561	0	19.6584	2.076	8.5605	3.787	8.8316	0	0.522	0	9.4183	0	0	0	0	13.6722	5.9746	0	0	14.053	0	0	0	0	0	0	0	0	0	3.8349	0	3.0561	0	3.2764	2.076	4.2802	1.8935	1.7663	0	0.522	0	9.4183	0	0	0	0	6.8361	5.9746	0	0	14.053	0	0	0	0	0	0	0	0	0	144	342	176	381	45	19.186106	1.937888	2.091595	0.2283	1,601	4.926154	24.508711	23	2.687413	0.219488	150.09331	100.03792	124.63169	55	7,016	11,131	20.384615	10	7,269	17,968	123.15385	88	914	102	24.573547	4.421786	1.919195	531	244	9.384615	1.461538	14.82187	8.681079	6.73136	5.014921	3.484505	2.267204	0.570072	0.299348	0.156543	0.083582	0.045849	0.024119	1,250.9	118.64699	3.45616	540	0.898043	6.5	3.722222	2.298611	1.695556	1.264445	0.659501	0.550453	0.214427	0.165008	0.097749	0.224138	0.093056	0.05108	0.039432	0.03084	0.018843	0.017757	0.008577	0.009706	0.008886	0.493428	5,889	61.029247	100.03792	77.267006	0	0	13	27	24	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,240.6548	1,241.2933	1,240.7623	1,405.5596	1,448.8628	1.902364	1.901417	1.902208	1.694742	1.648234	12	6	1	1.473585	18.31119	12.530843	11.602754	10.10464	8.030062	6.095985	18.31119	12.530843	11.602754	9.529725	8.030062	5.798576	0.704277	0.432098	0.269831	0.167188	0.105659	0.065893	3.680039	232.98839	19.322235	9	6.542222	6.688466	0.590064	0.36122	0.201214	0.117932	57.25	1	0	1	2	0	0	0	26	29	20	20	4	4	1	1	36	-16	0.769231	-1.6	0.2	404.285	32.825138	371.45987	35.057861	47.913269	71.901596	11.846875	25.483572	5.065188	4.298225	28.375778	0	174.34264	16.386227	32.001633	9.706819	0	14.038015	8.579997	62.381168	136.11668	93.287399	27.123116	-3.524382	8.188327	0	0	855
Fc1ncccc1-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_856	0	null	6.886057	354.3782	2.1865	4	0	1	26	0	1	4	80.809998	64.168999	94.948303	42.769001	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	3	0	1	0	6	0	0	2	5	0	2	0	1	0	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	12.456	0	2.053	0	18.270599	0	0	2.2739	6.5763	0	0.6865	0	9.3089	0	0	0	0	6.5054	4.9135	2.8599	0	0	16.354	8.7107	0	16.529499	0	0	0	0	0	4.152	0	2.053	0	3.0451	0	0	1.1369	1.3153	0	0.3432	0	9.3089	0	0	0	0	6.5054	4.9135	2.8599	0	0	16.354	8.7107	0	16.529499	0	0	0	0	0	150	410	185	423	50	18.492958	1.835294	2.036571	0.23254	1,470	4.523077	24.056427	26	2.410986	0.199645	944.4173	104.67778	122.44058	57.5	6,441	11,179	18.775148	12	6,624	19,538	113.07692	78	912	82	37.781055	6.134926	2.412092	458	212	8.153846	1.165681	14.78466	8.313959	7.285688	4.870532	3.646593	2.326848	0.568641	0.286688	0.158385	0.076102	0.041439	0.021746	1,031.0571	97.795052	2.593489	1,050	0.860065	8	4.666667	3.798611	2.365	1.518056	0.860499	0.493091	0.430359	0.129066	0.049383	0.275862	0.101449	0.075972	0.049271	0.033735	0.024586	0.01761	0.017932	0.008067	0.012346	0.604483	4,945	64.228279	104.67778	77.352592	0	0	14.25	30	39	0	26	0	0	5	0	15	0	0	0	0	0	0	0	1,158.7202	1,159.927	1,158.0208	1,459.0122	1,537.6162	2.039033	2.037248	2.039864	1.65712	1.583036	10	5	1	1.611809	18.689871	12.233618	12.472778	10.473298	8.890039	6.596656	18.689871	12.233618	12.472778	10.473298	8.890039	6.396672	0.718841	0.421849	0.271147	0.163645	0.101023	0.062712	3.481538	245.60454	19.265984	6.773353	5.272167	5.01905	0.614469	0.36831	0.204409	0.119521	64.166664	0	0	1	3	0	0	0	26	29	20	22	4	2	0.5	2	42	-20	0.769231	-2	0.1	400.59903	0	400.59903	50.678848	32.20311	66.194153	20.673861	16.265728	22.840405	0	0	8.022072	183.72086	9.751966	30.791382	19.148586	18.222477	0	8.579997	56.887764	152.82343	64.76268	20.071724	3.556777	16.002243	0	0	856
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCCCC2)N)c1ccc(OC(F)(F)F)cc1	BACE_857	0	null	6.886056	498.4953	4.9381	3	0	5	36	1	1	5	77.709999	92.835999	125.9147	58.549999	0	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	0	0	5	0	11	0	0	2	6	0	2	0	1	0	0	0	0	1	1	1	0	0	0	1	0	4	0	0	0	0	0	0	0	14.361	0	35.782299	0	0	4.9753	8.972	0	-3.6945	0	10.6394	0	0	0	0	7.6722	5.1221	4.1285	0	0	0	5.4834	0	61.033001	0	0	0	0	0	0	0	2.8722	0	3.2529	0	0	2.4876	1.4953	0	-1.8472	0	10.6394	0	0	0	0	7.6722	5.1221	4.1285	0	0	0	5.4834	0	15.2583	0	0	0	0	0	198	611	238	577	66	26.523043	1.945946	2.089137	0.194173	3,719	5.903174	32.030918	30	2.866797	0.187836	909.88953	163.77446	191.03577	81.5	16,127	30,165	38.546295	13	16,911	57,910	206.61111	131	2,722	162	54.698059	6.523326	6.050038	827	383	10.638889	1.674383	19.225485	11.58601	8.672624	6.385437	4.691131	3.087004	0.534041	0.28965	0.146994	0.079818	0.042647	0.022867	2,781.1155	254.51372	3.289021	8,424	0.868951	8.5	4.888889	3.986111	2.514444	1.434722	1.046576	0.88981	0.691122	0.48564	0.288848	0.2125	0.082863	0.060396	0.035415	0.020207	0.016612	0.015082	0.011714	0.009163	0.007601	0.463951	15,863	91.796303	163.77446	109.65296	0	0	20.75	47	39	0	181	0	0	0	0	17	0	0	0	0	45	0	0	2,916.488	2,921	2,912.0654	3,798.8474	4,049.2173	1.781647	1.77943	1.783492	1.421413	1.347518	14	7	1	1.40489	25.338287	17.276642	16.58733	13.182236	11.641848	8.731592	25.338287	17.276642	16.58733	13.182236	11.641848	8.531608	0.703841	0.431916	0.281141	0.164778	0.105835	0.065628	4.318844	379.09778	27.336079	11.477079	8.636673	8.714954	0.590362	0.337552	0.197203	0.114263	95.333336	0	0	1	3	0	1	0	36	40	29	31	5	3	0.6	1.666667	59	-28	0.805556	-1.931034	0.103448	539.6441	5.244615	534.39954	44.815746	79.693512	59.947639	20.673861	18.911983	76.895821	0	0	8.022072	230.6835	0	19.458784	27.539427	18.222477	54.055416	30.189354	70.915031	118.75301	145.3638	20.071724	7.340097	8.022072	-6.106466	25.819407	857
O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(cc1)C	BACE_858	0	null	6.886056	400.47299	3.6894	4	0	4	30	0	1	4	80.809998	66.752998	116.46	54.723	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	4	0	0	0	10	0	0	2	7	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	15.9443	0	0	0	35.268002	0	0	2.3383	15.6421	0	-0.2621	0	9.5521	0	0	0	0	6.6756	5.9043	2.9399	0	0	16.9151	7.942	0	0	0	0	0	0	0	3.9861	0	0	0	3.5268	0	0	1.1691	2.2346	0	-0.2621	0	9.5521	0	0	0	0	6.6756	5.9043	2.9399	0	0	16.9151	7.942	0	0	0	0	0	0	0	164	410	202	441	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	64	9,564	15,493	25.639999	12	9,818	25,395	148.2	97	1,536	122	27.071892	6.524825	2.499481	629	294	9.8	1.346667	17.508991	9.683295	7.500383	5.680557	3.867727	2.342308	0.583633	0.293433	0.153069	0.080008	0.042502	0.021688	1,698.8667	140.64131	3.113633	1,080	0.8803	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	89.758789	0	0	15.5	30	49	0	0	0	0	7	0	0	0	0	0	0	0	0	0	1,733.2916	1,734.1436	1,733.4683	2,010.5254	2,078.0874	2.038081	2.037164	2.037901	1.796631	1.7469	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	23.168043	9.469388	6.515235	7.312906	0.594387	0.37662	0.20334	0.11271	66.75	0	0	1	3	0	0	0	30	33	23	23	4	4	1	1	42	-19	0.766667	-1.652174	0.173913	485.67307	0	485.67307	58.353046	62.533512	76.956314	31.595757	24.204493	5.065188	0	0	0	226.96477	9.751966	40.23315	9.706819	0.447259	0	42.899986	58.322712	147.42847	145.55908	20.071724	3.271739	7.98017	0	0	858
O=C1N(C)C(=NC1(c1cc(ccc1)-c1ccccc1)c1ccncc1)N	BACE_859	0	null	6.886056	342.3938	2.7334	3	0	3	26	0	1	4	71.580002	58.251999	99.914398	48.581001	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	13	0	0	2	4	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	3.6725	0	0	0	43.904099	0	0	2.1126	8.2905	0	-0.3355	0	9.2247	0	0	0	0	6.3242	5.5618	2.7967	0	0	16.112499	0	0	0	0	0	0	0	0	3.6725	0	0	0	3.3772	0	0	1.0563	2.0726	0	-0.3355	0	9.2247	0	0	0	0	6.3242	5.5618	2.7967	0	0	16.112499	0	0	0	0	0	0	0	0	142	350	174	383	47	19.473787	1.987261	2.114867	0.226608	1,507	4.636923	24.273067	22	2.440021	0.204251	72.629196	102.58495	123.05405	55	6,658	10,875	19.142012	9	6,954	18,195	115.92308	77	1,012	92	21.954678	6.197316	2.437933	490	225	8.653846	1.168639	14.332793	8.326905	6.227301	4.725612	3.231634	1.881362	0.551261	0.287135	0.148269	0.077469	0.040907	0.020674	1,151.9	109.25691	2.996968	1,080	0.861404	5	4	2.861111	1.46	1.111667	0.755238	0.439272	0.157486	0.091566	0.041016	0.172414	0.095238	0.060875	0.031739	0.023652	0.019365	0.014642	0.006847	0.006104	0.006836	0.430877	5,160	62.591702	102.58495	78.124123	0	0	13	24	15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,178.0416	1,178.5931	1,178.13	1,312.582	1,348.6315	1.987689	1.986819	1.987551	1.803719	1.761494	11	6	0.833333	1.566236	18.148054	12.625864	11.298205	10.366127	8.439294	5.718478	18.148054	12.625864	11.298205	10.366127	8.439294	5.518494	0.698002	0.435375	0.269005	0.169937	0.106827	0.064169	3.613284	237.87793	19.322235	8.163265	5.997284	6.066636	0.584869	0.366876	0.209181	0.119671	58.25	0	0	1	3	0	0	0	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	392.23788	0	392.23788	25.618038	88.273506	76.956314	21.84379	18.911983	0	0	0	0	160.63425	0	40.23315	9.706819	0.447259	0	68.639977	34.945156	67.033852	139.90804	20.071724	3.271739	7.98017	0	0	859
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(CC)(C)C	BACE_860	0	null	6.886056	487.64481	4.7342	2	3	10	35	0	2	3	65.940002	82.667999	134.6022	60.673	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	4	0	8	0	7	2	0	1	5	0	2	0	0	1	1	0	0	0	0	0	0	1	1	0	0	2	0	0	0	0	0	19.944201	0	26.6175	0	27.452299	2.5464	0	1.3968	10.2974	0	4.1418	0	0	5.8159	5.8673	0	0	0	0	0	0	18.172501	16.5952	0	0	34.981098	0	0	0	0	0	4.9861	0	3.3272	0	3.9218	1.2732	0	1.3968	2.0595	0	2.0709	0	0	5.8159	5.8673	0	0	0	0	0	0	18.172501	16.5952	0	0	17.490499	0	0	0	0	0	180	429	208	394	56	23.34499	1.779661	1.948383	0.206968	3,846	6.463866	31.887686	23	2.905041	0.213041	13,936.188	147.32565	188.11209	76	15,899	24,999	35.25061	12	15,959	38,282	219.77142	155	2,267	141	47.100666	5.717124	2.334564	864	418	11.942857	1.665306	21.541748	12.900455	10.831053	7.829785	5.284992	3.140682	0.615479	0.348661	0.204359	0.120458	0.066062	0.03784	3,425.3333	165.3318	5.581308	216	1.045983	10.5	4.666667	2.8125	1.773333	1.819444	1.079184	0.784722	0.583018	0.37	0.318029	0.283784	0.08805	0.050223	0.032242	0.03249	0.018607	0.014268	0.01166	0.008605	0.007757	0.539929	17,991	82.216316	147.32565	102.97665	0	0	19.5	4	14	0	28	0	0	5	0	30	0	0	0	0	4	0	0	3,366.0596	3,369.6433	3,364.0752	4,032.1719	4,227.3188	1.896492	1.894636	1.897222	1.59399	1.524952	15	8	0.875	1.667468	25.639618	16.54248	15.750385	11.994658	9.514109	6.208331	25.639618	16.54248	15.750385	11.994658	9.514109	6.208331	0.732561	0.447094	0.297177	0.184533	0.118926	0.074799	4.270539	325.82721	29.438499	13.100196	11.028715	11.018575	0.588254	0.331453	0.168929	0.092277	82.666664	0	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	679.73364	23.105251	656.62842	84.241257	46.453693	68.80648	21.32432	7.938765	11.360349	0	0	35.550434	404.05835	18.41943	24.717337	35.550434	0	0	61.106525	40.996513	326.60159	108.20742	23.302103	7.98017	8.188327	0	24.663788	860
S1(=O)(=O)CC(Cc2cc(OC(F)(F)F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_861	0	null	6.886056	501.58209	3.8448	3	3	8	34	0	4	3	114.61	95.250999	124.254	55.796001	1	0	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	3	0	4	0	7	3	0	0	5	0	2	0	1	1	0	0	0	0	0	0	0	1	2	1	0	3	0	0	1	0	0	14.9348	0	8.393601	0	26.1765	3.579	0	0	9.8177	0	-2.7066	0	8.9895	4.9125	0	0	0	0	0	0	0	17.3594	34.916	5.6082	0	44.6022	0	0	-2.4737	0	0	4.9783	0	2.0984	0	3.7395	1.193	0	0	1.9635	0	-1.3533	0	8.9895	4.9125	0	0	0	0	0	0	0	17.3594	17.458	5.6082	0	14.8674	0	0	-2.4737	0	0	182	519.02368	207	395.46155	52	21.958694	1.707113	1.907596	0.213401	3,772	6.723708	31.486404	26	3.035274	0.232181	77,522.805	139.67946	183.00464	76.166664	15,589	27,445.461	37.868511	14	15,634	46,781.23	221.88235	158	2,172	136	65.69857	5.699303	6.142545	880	426	12.529411	2.262976	19.769588	11.74892	10.794087	6.756291	5.035682	3.204634	0.581459	0.326359	0.196256	0.110759	0.06456	0.037702	3,161.8333	156.97607	5.632285	216	0.979077	12.5	4.444445	3.25	2.808889	1.458333	0.995918	0.786458	0.715545	0.586875	0.206305	0.347222	0.080808	0.0625	0.056178	0.028595	0.02165	0.017477	0.015555	0.013338	0.005429	0.643323	18,852	79.254684	139.67946	107.63405	0	0	20.527779	9	48	11	45	0	0	35	13	93	0	0	27	0	6	0	0	3,106.5847	3,191.1633	3,103.5535	4,076.4609	4,255.1689	1.894473	1.838066	1.895735	1.479281	1.429591	16	8	1	1.569029	25.56119	16.481314	18.327827	11.866446	9.967981	7.63224	25.31119	15.62776	17.041595	11.05167	8.937952	6.706697	0.744447	0.434104	0.309847	0.181175	0.114589	0.078902	4.22005	310.48477	28.888025	11.375455	11.954025	9.665131	0.61334	0.310296	0.153693	0.094579	94.805557	0	0	0	3	0	0	0	34	36	18	18	3	3	1	1	33	-15	0.529412	-1.666667	0.166667	596.08521	1.780932	594.30432	49.186646	80.09037	86.719269	9.751966	7.938765	63.804966	0	0	0	298.59323	31.272474	9.751966	33.795429	0	54.055416	65.23716	27.648426	159.3278	142.15147	35.883648	0	8.188327	0	28.773094	861
S1(=O)(=O)CC(Cc2cc(CCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_862	0	null	6.886056	477.65491	3.329	2	3	8	33	0	4	3	105.38	79.167999	131.1394	59.011002	1	0	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	4	0	6	0	6	3	0	0	6	0	1	0	1	1	0	0	0	0	0	0	0	1	2	0	0	1	0	0	1	0	0	19.8972	0	14.9107	0	24.7432	4.3001	0	0	13.9961	0	1.8295	0	9.8175	5.1046	0	0	0	0	0	0	0	17.786301	35.7085	0	0	18.9489	0	0	-2.2984	0	0	4.9743	0	2.4851	0	4.1239	1.4334	0	0	2.3327	0	1.8295	0	9.8175	5.1046	0	0	0	0	0	0	0	17.786301	17.8543	0	0	18.9489	0	0	-2.2984	0	0	174	385.02368	201	312.46155	53	21.671013	1.736842	1.928413	0.214813	3,434	6.503788	30.650995	24	3.048203	0.230991	24,833.273	134.31648	175.51378	70.166664	14,226	21,017.77	34.920109	13	14,277	30,909.23	208.12122	149	1,951	143	51.368774	6.363022	5.062539	845	408	12.363636	2.170799	20.442276	12.440034	11.274548	7.246969	5.448007	3.460732	0.619463	0.35543	0.216818	0.116887	0.069846	0.041696	2,858.3333	146.0843	5.393559	216	1.066289	10.5	4.444445	3.3125	2.6	1.361111	0.915918	0.809028	0.686571	0.418125	0.181614	0.3	0.08547	0.0625	0.053061	0.02896	0.020354	0.017588	0.014925	0.010721	0.005859	0.593579	16,592	76.695442	134.31648	104.07369	0	0	18.027779	9	37	11	11	0	0	12	6	23	0	0	7	0	0	0	0	2,898.6072	2,968.2439	2,897.6909	3,401.6975	3,471.699	1.86831	1.818962	1.86873	1.596615	1.568509	16	8	1	1.580992	24.63854	16.24555	16.869186	12.162612	10.058274	7.435853	24.38854	15.391997	15.582956	11.347837	9.028245	6.510309	0.739047	0.439771	0.299672	0.18303	0.115747	0.078437	4.154768	298.83441	28.019377	11.661364	10.526099	9.901338	0.60083	0.331213	0.166789	0.096479	78.722221	0	0	0	3	0	0	0	33	35	18	18	3	3	1	1	33	-15	0.545455	-1.666667	0.166667	625.48431	1.780932	623.70343	68.106056	71.510376	86.719269	0	10.58502	10.364537	0	0	17.775217	360.42386	18.41943	12.853045	51.570648	0	0	79.992249	25.879009	231.34554	136.07368	36.498634	0	8.188327	0	24.663788	862
S1(=O)(=O)CC(Cc2cc(CCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_863	0	null	6.886056	531.62628	3.5845	2	3	9	36	0	4	3	105.38	102.418	131.9227	58.737999	1	0	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	3	0	6	0	6	3	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	1	2	0	0	4	0	0	1	0	0	14.9733	0	10.1272	0	23.370701	3.594	0	0	11.2999	0	-1.9089	0	9.3486	4.9441	0	0	0	0	0	0	0	17.595501	35.3876	0	0	66.554497	0	0	-2.4892	0	0	4.9911	0	1.6879	0	3.8951	1.198	0	0	1.8833	0	-0.9544	0	9.3486	4.9441	0	0	0	0	0	0	0	17.595501	17.6938	0	0	16.638599	0	0	-2.4892	0	0	192	547.02368	219	402.46155	56	23.057306	1.694118	1.897393	0.208255	4,415	7.007937	33.009712	27	3.09761	0.22837	278,507.81	151.29852	197.35229	80.666664	18,159	31,834.385	42.546295	15	18,168	54,423.691	245.27777	173	2,602	156	78.097214	6.378328	5.66022	984	478	13.277778	2.277778	21.076168	12.653428	11.639726	7.405442	5.455075	3.510013	0.585449	0.332985	0.200685	0.11393	0.067347	0.039438	3,727.8333	175.06723	5.833211	216	0.998955	13	4.888889	3.4375	2.84	1.638889	1.223674	0.923611	0.760645	0.498125	0.363534	0.342105	0.084291	0.061384	0.054615	0.030922	0.022661	0.016793	0.015523	0.011069	0.009088	0.639365	22,907	84.489075	151.29852	113.20237	0	0	21.777779	9	37	11	62	0	0	12	6	119	0	0	37	0	27	0	0	3,733.7903	3,825.2803	3,729.1702	4,496.3301	4,644.7622	1.870052	1.81971	1.871685	1.576099	1.537107	17	9	0.888889	1.584562	27.13854	17.391996	19.179848	12.768274	10.305892	7.801667	26.88854	16.538445	17.893616	11.9535	9.275862	6.876124	0.746904	0.435222	0.308511	0.1839	0.114517	0.07726	4.355087	335.62927	30.801222	12.196161	12.336887	10.434907	0.614187	0.314669	0.149439	0.089618	101.97222	0	0	0	3	0	0	0	36	38	18	18	3	3	1	1	33	-15	0.5	-1.666667	0.166667	638.08313	1.780932	636.30219	57.800331	71.510376	86.719269	0	64.640434	10.364537	0	0	17.775217	329.27295	18.41943	12.853045	51.570648	54.055416	0	65.23716	25.879009	202.92258	136.07368	36.498634	0	8.188327	0	26.385181	863
Clc1cc(ccc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1	BACE_864	0	null	6.886056	392.83499	4.8387	4	0	2	28	0	1	5	66.07	61.363998	106.4463	51.504002	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	1	0	1	0	1	0	10	0	0	1	8	0	1	0	1	0	0	0	0	1	0	0	0	0	0	3	0	0	0	0	0	1	0	3.56	0	1.585	0	32.915298	0	0	1.0875	14.5374	0	0.084	0	8.9001	0	0	0	0	6.2808	0	0	0	0	0	22.9914	0	0	0	0	0	7.4945	0	3.56	0	1.585	0	3.2915	0	0	1.0875	1.8172	0	0.084	0	8.9001	0	0	0	0	6.2808	0	0	0	0	0	7.6638	0	0	0	0	0	7.4945	0	160	397.60495	197	437.11111	52	21.671013	2.036364	2.168346	0.214813	1,848	4.888889	25.83979	27	2.659535	0.201458	70.270905	115.74149	136.11716	60.333332	8,309	13,238.556	23.214285	11	8,867	22,023	132	91	1,148	96	24.964586	2.666241	2.031622	575	259	9.25	1.357143	15.107882	8.839279	6.784428	5.165295	3.679509	2.35552	0.539567	0.276227	0.141342	0.074859	0.038328	0.019151	1,236.4637	143.40988	2.62228	6,120	0.828682	7	4	2.222222	2.281111	1.305833	0.803311	0.573838	0.273376	0.192816	0.078461	0.21875	0.083333	0.042735	0.044728	0.026117	0.018682	0.016878	0.009763	0.009641	0.006538	0.470626	6,723	69.918861	115.74149	88.204018	0	0	13.916667	2	26	0	0	18	0	16	0	0	28	0	0	0	0	0	0	1,403.2556	1,415.6827	1,403.0676	1,734.7627	1,799.0178	1.831955	1.820642	1.832051	1.499793	1.449494	12	6	1	1.397916	19.802753	13.87516	13.150546	11.532635	9.817385	7.877674	19.302753	13.586485	12.742298	11.270446	9.563948	7.337135	0.689384	0.424578	0.265465	0.16334	0.099624	0.062179	3.801929	274.76019	20.363668	8.184401	6.475067	5.952301	0.592857	0.358245	0.205637	0.12752	61.361111	0	0	1	4	0	0	0	28	32	24	28	5	1	0.2	5	55	-27	0.857143	-2.25	0.041667	396.53726	0	396.53726	32.383957	79.978546	20.071724	29.003626	18.911983	17.112534	0	0	0	199.07487	29.003626	12.853045	9.706819	0	0	52.647068	63.972637	19.903116	184.44162	14.250296	0	9.75903	0	0	864
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)CC(C)(C)C	BACE_865	0	null	6.882729	493.67261	4.4601	2	3	10	34	0	2	3	94.18	80.500999	131.3175	59.106998	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	1	0	0	0	0	4	0	8	0	5	2	0	1	5	0	2	0	0	1	1	0	0	0	0	0	0	1	1	0	0	2	1	0	0	0	0	19.7045	0	26.072701	0	17.6196	2.4857	0	1.369	9.8136	0	4.1619	0	0	5.6835	5.8029	0	0	0	0	0	0	17.931601	16.438299	0	0	34.717499	3.6762	0	0	0	0	4.9261	0	3.2591	0	3.5239	1.2429	0	1.369	1.9627	0	2.0809	0	0	5.6835	5.8029	0	0	0	0	0	0	17.931601	16.438299	0	0	17.358801	3.6762	0	0	0	0	176	411.44446	200	362.66666	49	22.651842	1.773913	1.946885	0.210111	3,653	6.511587	31.309898	23	2.893246	0.221805	15,193.084	139.62148	181.92307	74	15,122	23,216.666	35.692043	12	15,193	34,509.332	214.88235	152	2,138	136	46.233372	5.681046	2.330979	842	407	11.970589	1.738754	20.795296	12.281385	11.069453	6.605873	4.977144	2.97876	0.611626	0.34115	0.212874	0.110098	0.066362	0.035461	3,262.3333	161.96561	5.608635	180	1.023449	11	3.555556	2.8125	1.925556	1.48	0.980408	0.877622	0.539194	0.37	0.356604	0.305556	0.068376	0.057398	0.036331	0.028462	0.019608	0.016559	0.010784	0.009024	0.009144	0.552098	17,310	78.620872	139.62148	103.99269	0	0	18.944445	4	14	10	28	0	0	5	15	30	0	0	22	0	4	0	0	3,183.3511	3,217.4189	3,181.3962	3,849.7686	4,019.0891	1.851773	1.829507	1.852532	1.537976	1.478316	15	8	0.875	1.618311	25.286064	16.409071	16.523659	11.507852	9.5565	7.22394	24.93251	15.954946	15.988584	10.746324	8.98084	5.971432	0.733309	0.443193	0.307473	0.179105	0.119745	0.075588	4.259603	309.07214	28.945957	12.757446	13.49456	10.861073	0.591165	0.30426	0.167517	0.093727	80.5	0	0	1	2	0	0	0	34	36	17	17	3	3	1	1	31	-14	0.5	-1.647059	0.176471	654.58179	1.780932	652.80084	88.120544	38.158733	79.568642	7.378686	5.29251	11.360349	1.444944	0	35.550434	387.70694	18.41943	24.717337	35.550434	0	15.935058	35.366535	48.375198	323.95535	88.128052	23.302103	7.98017	8.188327	0	24.663788	865
FC(F)(F)c1nccc(c1)C1(N=C(N)c2c1cccc2)c1cc(ccc1)-c1cncnc1	BACE_866	0	null	6.872895	431.41251	3.8266	4	0	4	32	0	1	5	77.050003	83.835999	114.3314	55.453999	0	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	14	0	0	1	7	0	2	0	1	0	0	0	0	1	3	0	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	41.895901	0	0	1.2527	9.9072	0	-4.6665	0	9.3342	0	0	0	0	6.3675	15.3962	0	0	0	0	0	0	45.567101	0	0	0	0	0	0	0	0	0	2.9926	0	0	1.2527	1.4153	0	-2.3333	0	9.3342	0	0	0	0	6.3675	5.1321	0	0	0	0	0	0	15.189	0	0	0	0	0	180	542	220	529	59	24.038136	1.979381	2.119525	0.203962	2,588	5.217742	28.793743	29	2.647589	0.185429	301.66537	140.6777	162.0768	71	11,421	21,328	27.796875	12	12,077	41,342	161.75	103	1,880	134	46.336678	5.503163	5.839478	663	303	9.46875	1.34375	16.583002	9.742863	7.388512	5.523366	4.000651	2.485023	0.518219	0.270635	0.136824	0.072676	0.038841	0.019722	1,969.0057	201.43922	3.083231	6,264	0.811905	7.5	4.888889	3.423611	1.748889	1.542222	1.227029	0.921095	0.367867	0.286566	0.127742	0.208333	0.090535	0.058027	0.02867	0.02448	0.020115	0.01616	0.007997	0.009552	0.007514	0.46387	9,753	81.502167	140.6777	96.73069	0	0	17.5	68	0	0	117	0	0	0	0	0	0	0	0	0	6	0	0	2,010.8096	2,013.29	2,007.7006	2,318.3496	2,424.7932	1.847291	1.845546	1.849289	1.647511	1.59126	12	6	1	1.446384	22.346724	15.392832	14.796762	12.366559	10.582335	7.689711	22.346724	15.392832	14.796762	12.366559	10.582335	7.489727	0.698335	0.427579	0.274014	0.162718	0.102741	0.061899	4.018325	329.56027	23.560057	9.463594	7.40906	6.967588	0.59511	0.354566	0.200615	0.118938	83.833336	0	0	1	4	0	0	0	32	36	27	28	5	4	0.8	1.25	52	-24	0.84375	-1.777778	0.148148	429.09036	0	429.09036	12.853045	79.693512	98.49704	32.765686	77.971199	13.263793	4.988153	0	0	109.05792	0	32.001633	18.883535	54.055416	0	60.059982	35.635086	37.079559	139.90804	50.03075	0	0	0	1.436357	866
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1	BACE_867	0	null	6.869666	410.44299	3.7955	4	0	4	31	0	1	5	73.389999	70.752998	117.5662	57.526001	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	0	0	14	0	0	1	8	0	1	0	1	0	0	0	0	1	2	0	0	0	0	1	0	1	0	0	0	0	0	3.5751	0	0	0	45.328201	0	0	1.1472	13.2983	0	-0.1019	0	9.342	0	0	0	0	6.5494	10.9247	0	0	0	0	7.6007	0	17.490601	0	0	0	0	0	3.5751	0	0	0	3.2377	0	0	1.1472	1.6623	0	-0.1019	0	9.342	0	0	0	0	6.5494	5.4623	0	0	0	0	7.6007	0	17.490601	0	0	0	0	0	172	456	212	480	58	23.750454	2.032787	2.151454	0.205194	2,408	5.178495	28.141911	27	2.654934	0.190866	96.067688	133.72162	155.69739	66.5	10,677	18,170	27.334026	11	11,334	32,421	155.35484	99	1,747	134	30.004555	6.781577	2.236671	669	304	9.806452	1.309053	16.788107	9.784141	7.30631	5.629744	4.081927	2.482525	0.541552	0.279547	0.143261	0.075063	0.03963	0.02002	1,775.9656	187.20932	2.909461	6,264	0.838641	6	4.444445	3.263889	1.869444	1.417222	1.004943	0.669324	0.373417	0.224066	0.119376	0.171429	0.087146	0.056274	0.031157	0.024435	0.018272	0.01366	0.009108	0.007469	0.007022	0.418949	9,081	78.172539	133.72162	94.432129	0	0	15.75	36	36	0	28	0	0	0	0	9	0	0	0	0	0	0	0	1,851.619	1,852.8618	1,850.7261	2,126.2935	2,201.1108	1.839167	1.838148	1.839803	1.644233	1.599492	13	7	0.857143	1.427119	21.424074	15.130196	13.533408	12.294739	10.728414	7.535247	21.424074	15.130196	13.533408	12.294739	10.728414	7.335263	0.691099	0.432291	0.265361	0.16393	0.104159	0.061641	4.002	313.75894	22.719538	9.664142	6.962795	7.082737	0.583124	0.364703	0.21217	0.122132	70.75	0	0	1	4	0	0	0	31	35	27	29	5	3	0.6	1.666667	55	-26	0.870968	-1.925926	0.111111	440.66528	0	440.66528	25.546682	88.273506	78.293121	31.595757	23.915787	24.009155	0	0	17.775217	151.25604	9.751966	22.559864	36.658752	0	0	60.059982	41.568829	39.140011	180.20309	50.722771	0	0	0	0	867
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(F)cnc1)c1ccncc1	BACE_868	0	null	6.863279	398.40741	3.4949	3	0	3	30	0	1	5	64.160004	73.252998	110.3093	54.963001	0	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	14	0	0	1	8	0	1	0	1	0	0	0	0	1	2	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	42.119499	0	0	1.0559	10.6787	0	-0.2143	0	9.1761	0	0	0	0	6.3549	10.8015	0	0	0	0	0	0	33.257599	0	0	0	0	0	0	0	0	0	3.0085	0	0	1.0559	1.3348	0	-0.2143	0	9.1761	0	0	0	0	6.3549	5.4008	0	0	0	0	0	0	16.628799	0	0	0	0	0	168	468	207	478	56	23.057306	2.033898	2.156695	0.208255	2,179	5.009195	27.294592	27	2.489482	0.190645	73.518707	128.27721	148.74925	65	9,730	17,299	24.551111	11	10,375	32,380	145.26666	95	1,508	112	36.894001	6.681549	2.290456	593	268	8.933333	1.217778	15.757824	9.36075	7.078378	5.364348	3.964392	2.396129	0.525261	0.275316	0.141568	0.073484	0.038867	0.01964	1,615.6609	175.64709	3.10041	6,264	0.825949	6	4.222222	3.388889	1.927222	1.243611	0.855646	0.545174	0.27666	0.217508	0.111417	0.176471	0.084444	0.060516	0.032665	0.021442	0.016144	0.012678	0.008137	0.008366	0.006964	0.420863	7,967	75.730232	128.27721	90.954773	0	0	15.5	40	0	0	58	0	0	0	0	0	0	0	0	0	11	0	0	1,677.1904	1,678.8397	1,675.2667	1,891.9397	1,964.6675	1.84198	1.840574	1.843445	1.669961	1.621703	11	6	0.833333	1.430703	20.716969	14.592191	13.376211	11.802934	10.563915	7.450459	20.716969	14.592191	13.376211	11.802934	10.563915	7.250475	0.690566	0.429182	0.267524	0.161684	0.103568	0.06197	3.912661	301.83142	21.713648	9.023968	6.692321	6.531443	0.587006	0.361487	0.21705	0.127096	73.25	0	0	1	4	0	0	0	30	34	27	28	5	4	0.8	1.25	52	-24	0.9	-1.777778	0.148148	403.73755	0	403.73755	12.853045	79.693512	89.055275	43.68758	23.915787	11.360349	0	0	35.550434	107.62157	0	41.443398	35.550434	0	0	42.899986	50.148827	37.368267	163.94963	32.376995	0	0	0	0	868
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCC2)N)C)c(F)cc1	BACE_869	0	null	6.863279	362.78589	2.7023	4	1	3	25	0	1	3	89.599998	65.029999	90.6073	41.842999	1	0	1	0	1	0	0	1	1	0	1	0	1	0	1	0	0	1	1	0	0	0	1	1	0	1	0	0	0	1	0	1	0	2	0	6	0	0	2	5	0	1	0	1	0	1	0	0	1	1	0	0	0	1	1	0	1	0	0	0	1	0	4.0622	0	4.0029	0	16.3274	0	0	1.4896	5.778	0	0.333	0	8.8147	0	4.3618	0	0	6.1836	5.126	0	0	0	14.5775	7.336	0	17.5436	0	0	0	6.8177	0	4.0622	0	2.0015	0	2.7212	0	0	0.7448	1.1556	0	0.333	0	8.8147	0	4.3618	0	0	6.1836	5.126	0	0	0	14.5775	7.336	0	17.5436	0	0	0	6.8177	0	132	387.60495	154	376.11111	40	17.394346	1.840491	2.00526	0.239771	1,558	5.193333	24.152281	19	2.732879	0.244268	288.13885	91.406586	120.16141	55.833332	6,667	11,665.556	20.0256	9	6,789	20,347.445	124.64	90	866	97	37.692966	6.340626	2.10548	540	255	10.2	1.488	13.422518	7.583529	5.832764	3.960262	2.601642	1.319613	0.536901	0.280871	0.149558	0.080822	0.041962	0.021633	1,240.3334	82.913193	4.235058	216	0.842614	7	3.777778	2.25	1.626667	0.888889	0.527347	0.432292	0.271101	0.134375	0.152535	0.259259	0.096866	0.05625	0.045185	0.027778	0.018184	0.017292	0.012323	0.006719	0.010895	0.539856	6,149	56.208687	91.406586	78.283974	0	0	14.166667	35	42	0	23	33	0	9	0	13	19	0	0	0	0	11	0	1,203.1848	1,215.5011	1,202.2388	1,596.9521	1,699.7915	2.015853	2.00105	2.016985	1.542711	1.453172	13	7	0.857143	1.563693	18.526733	12.159504	11.759596	9.318213	7.525636	4.803903	18.026733	11.87083	11.351348	9.029537	7.35897	4.589827	0.721069	0.43966	0.29106	0.184276	0.118693	0.075243	3.597837	205.46854	20.139584	8.604634	7.499287	6.93175	0.594762	0.340217	0.175736	0.096418	65.027779	0	0	0	3	0	0	0	25	27	18	18	3	3	1	1	33	-15	0.72	-1.666667	0.166667	389.2337	0	389.2337	40.966709	37.363598	75.941307	20.673861	12.353073	12.281507	4.699446	0	17.775217	167.17899	9.751966	30.791382	43.445107	0	0	26.907076	53.205711	77.489082	89.705673	40.487206	0	9.75903	7.691464	0	869
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1onc(c1)CC(C)(C)C	BACE_870	0	null	6.856985	478.595	3.4416	4	3	10	34	0	2	3	91.970001	83.167999	123.1689	55.127998	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	4	0	8	0	4	2	0	1	5	0	2	0	0	1	1	0	0	0	1	0	0	1	1	0	1	2	0	0	0	0	0	19.240101	0	24.873199	0	12.5933	2.3321	0	1.3246	8.4556	0	3.685	0	0	5.4837	5.7395	0	0	0	6.9141	0	0	17.8078	16.3647	0	9.0002	34.600899	0	0	0	0	0	4.81	0	3.1091	0	3.1483	1.166	0	1.3246	1.6911	0	1.8425	0	0	5.4837	5.7395	0	0	0	6.9141	0	0	17.8078	16.3647	0	9.0002	17.300501	0	0	0	0	0	176	463	200	420	49	22.651842	1.773913	1.946885	0.210111	3,653	6.511587	31.309898	23	2.893246	0.221805	15,193.084	139.62148	181.92307	75.5	15,122	24,720	35.692043	12	15,193	39,604	214.88235	152	2,138	136	51.265209	5.663555	2.351698	842	407	11.970589	1.738754	20.665159	12.163189	10.932748	6.488063	4.839192	2.858218	0.607799	0.337866	0.210245	0.108134	0.064523	0.034026	3,262.3333	161.96561	5.608635	180	1.013599	11	3.555556	2.8125	1.925556	1.48	0.980408	0.877622	0.539194	0.37	0.356604	0.305556	0.068376	0.057398	0.036331	0.028462	0.019608	0.016559	0.010784	0.009024	0.009144	0.552098	17,310	78.620872	139.62148	100.81383	0	0	19.75	16	42	0	52	0	0	20	0	52	0	0	0	0	4	0	0	3,200.5774	3,204.1531	3,198.6921	3,929.0947	4,140.2271	1.839841	1.837925	1.840545	1.505519	1.432874	15	8	0.875	1.618311	24.93251	15.954946	15.988584	10.746324	8.98084	6.357515	24.93251	15.954946	15.988584	10.746324	8.98084	5.971432	0.733309	0.443193	0.307473	0.179105	0.119745	0.075588	4.259603	309.07214	28.453619	12.417217	13.137324	10.391611	0.591165	0.30426	0.167517	0.093727	83.166664	0	0	1	2	0	0	0	34	36	17	17	3	3	1	1	31	-14	0.5	-1.647059	0.176471	649.45197	12.586343	636.8656	88.120544	38.158733	80.678291	10.805411	2.646255	11.360349	10.360045	0	35.550434	371.77188	29.22484	24.717337	35.550434	0	0	47.238342	29.77026	332.53534	80.909103	28.838495	7.815672	8.188327	0	24.663788	870
O=C1N(C)C(=N[C@]1(c1cc(nc(c1)C)C)c1cc(ccc1)-c1cncnc1)N	BACE_873	0	null	6.853872	372.4231	1.5199	5	0	3	28	1	1	4	97.360001	63.585999	106.4099	49.744999	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	3	0	0	0	9	0	0	2	6	0	1	0	1	0	0	0	0	1	3	1	0	0	1	0	0	0	0	0	0	0	0	11.7658	0	0	0	29.378401	0	0	2.195	12.1166	0	-0.3254	0	9.386	0	0	0	0	6.5017	17.259001	2.8564	0	0	16.540899	0	0	0	0	0	0	0	0	3.9219	0	0	0	3.2643	0	0	1.0975	2.0194	0	-0.3254	0	9.386	0	0	0	0	6.5017	5.753	2.8564	0	0	16.540899	0	0	0	0	0	0	0	0	154	398	188	431	51	20.284718	1.898305	2.063605	0.222032	1,825	4.828043	25.781469	24	2.494108	0.196828	619.75562	114.70408	135.80122	60	7,948	13,269	21.668367	11	8,220	22,505	130.35715	85	1,270	106	27.431082	6.395225	2.497083	532	247	8.821428	1.216837	15.917819	8.867868	6.891123	4.913563	3.499442	2.095812	0.568494	0.28606	0.149807	0.075593	0.040691	0.020751	1,407.9667	124.47456	3.059598	1,080	0.858181	7	4.222222	3.361111	1.842222	1.445	1.111247	0.48441	0.297068	0.171566	0.074278	0.225806	0.091787	0.065904	0.036122	0.027264	0.022679	0.012748	0.011003	0.00903	0.007428	0.502343	6,448	68.556641	114.70408	83.75853	0	0	14.5	94	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,425.5536	1,426.359	1,425.6802	1,617.9438	1,669.8926	2.031626	2.030572	2.031461	1.81405	1.764295	11	6	0.833333	1.597572	19.88854	13.413558	12.577645	10.939466	9.185046	6.277219	19.88854	13.413558	12.577645	10.939466	9.185046	6.077235	0.710305	0.432695	0.273427	0.168299	0.106803	0.063305	3.6959	265.45325	21.240376	8.625709	6.497501	6.543332	0.594283	0.362475	0.205844	0.118367	63.583332	0	0	1	3	0	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	434.19891	0	434.19891	45.659409	45.37352	106.60201	21.84379	18.911983	13.263793	9.976306	0	0	172.56812	0	40.23315	28.590353	0.447259	0	25.739992	53.030201	144.71114	86.097252	44.097675	3.271739	7.98017	0	0	873
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)(C)C	BACE_874	0	null	6.853872	431.53851	3.9214	2	3	9	31	0	2	3	65.940002	75.167999	113.2866	53.333	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	4	0	3	0	7	2	0	1	5	0	2	0	0	1	1	0	0	0	0	0	0	1	1	0	0	2	0	0	0	0	0	19.1021	0	8.4058	0	25.871799	2.368	0	1.303	9.5092	0	3.9535	0	0	5.4159	5.6463	0	0	0	0	0	0	17.3235	16.0436	0	0	34.051498	0	0	0	0	0	4.7755	0	2.8019	0	3.696	1.184	0	1.303	1.9018	0	1.9767	0	0	5.4159	5.6463	0	0	0	0	0	0	17.3235	16.0436	0	0	17.0257	0	0	0	0	0	164	413	190	376	46	20.572401	1.754717	1.94182	0.220474	2,907	6.251613	29.11026	23	2.845033	0.234916	8,602.6289	121.38744	161.7188	68	12,120	19,819	29.49844	12	12,198	31,756	187.54839	134	1,660	106	44.354008	5.562725	2.339546	732	352	11.354838	1.698231	18.71332	10.839794	9.782956	6.032561	4.133782	2.709877	0.603656	0.328479	0.199652	0.105834	0.059054	0.034742	2,622.6667	142.42258	5.726643	108	0.985436	10.5	3.888889	2.854167	1.626111	1.5275	0.889206	0.621492	0.470175	0.276242	0.255588	0.318182	0.084541	0.062047	0.036136	0.033944	0.01976	0.016355	0.012373	0.008911	0.008245	0.59225	13,386	70.171349	121.38744	90.612694	0	0	17.5	4	14	0	28	0	0	5	0	30	0	0	0	0	4	0	0	2,510.5596	2,513.5398	2,508.7817	3,057.498	3,218.4067	1.785956	1.784028	1.786798	1.479731	1.410768	14	7	1	1.552603	22.81119	14.481819	14.713616	10.153333	8.179536	5.625599	22.81119	14.481819	14.713616	9.674779	8.179536	5.521433	0.735845	0.438843	0.300278	0.179163	0.116851	0.07265	4.069781	270.79303	25.504347	11.841005	11.035253	9.741841	0.601408	0.322406	0.163737	0.093749	76.666664	1	0	0	2	0	0	0	31	33	15	15	3	3	1	1	27	-12	0.483871	-1.6	0.2	574.27667	6.230293	568.04639	66.158768	63.613689	68.80648	4.449362	7.938765	11.360349	0	0	35.550434	316.3988	18.41943	24.717337	35.550434	0	0	56.657166	27.648426	238.94206	108.20742	23.302103	7.98017	8.188327	0	24.663788	874
s1cc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1	BACE_875	0	null	6.853872	363.43619	1.6853	4	0	3	26	0	1	4	112.71	58.751999	100.7545	47.597	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	1	0	0	0	0	2	0	0	0	9	0	0	2	5	0	1	0	1	0	0	0	0	1	2	1	0	0	1	0	0	0	1	0	0	0	0	7.6471	0	0	0	28.723499	0	0	2.0838	9.8867	0	-0.34	0	9.1876	0	0	0	0	6.2836	10.7636	2.7784	0	0	16.0245	0	0	0	2.5684	0	0	0	0	3.8235	0	0	0	3.1915	0	0	1.0419	1.9773	0	-0.34	0	9.1876	0	0	0	0	6.2836	5.3818	2.7784	0	0	16.0245	0	0	0	2.5684	0	0	0	0	144	356.44446	177	379.66666	46	19.186106	1.937888	2.091595	0.2283	1,506	4.633846	24.243998	23	2.440021	0.204193	203.80627	102.75163	123.03511	55.5	6,633	10,679.333	19.130178	10	6,895	17,482.666	115.84615	77	1,010	92	23.989714	6.206922	2.407499	489	225	8.653846	1.168639	14.378854	8.071805	6.198572	4.562628	2.953173	1.935852	0.553033	0.278338	0.144153	0.073591	0.038353	0.019554	1,160.7333	110.09474	3.002276	900	0.835014	6	4.222222	2.923611	1.576111	1.254167	0.881905	0.39066	0.236111	0.129699	0.049485	0.206897	0.098191	0.063557	0.034263	0.026684	0.022613	0.013022	0.010266	0.008647	0.008247	0.484139	5,157	62.758369	102.75163	82.528442	0	0	13.194445	56	25	33	0	0	0	0	5	0	0	0	0	0	0	0	0	1,167.244	1,178.6152	1,167.3419	1,338.2961	1,375.498	2.010695	1.99291	2.010542	1.779799	1.738475	11	6	0.833333	1.570869	18.664743	12.973835	12.215556	11.043066	8.383052	6.906247	18.31119	12.519711	11.578419	10.45577	8.023095	5.625322	0.704277	0.431714	0.269266	0.168641	0.104196	0.063206	3.589904	239.13669	19.800776	8.088982	6.523702	6.160312	0.593844	0.368443	0.206474	0.120664	58.75	0	0	2	2	0	0	0	26	29	22	22	4	4	1	1	40	-18	0.846154	-1.636364	0.181818	388.06653	0	388.06653	35.638725	36.793522	107.92239	29.222477	18.911983	13.263793	1.444944	0	0	144.8687	0	30.791382	28.590353	0.447259	15.935058	25.739992	39.161949	105.9537	86.097252	44.097675	3.271739	7.98017	0	0	875
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)[C@H](O)[C@H]1[NH2+]Cc2c(C1)cccc2OC	BACE_876	0	null	6.853872	691.82703	3.6992	5	4	14	50	1	6	5	124.58	122.085	185.0435	83.674004	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	4	0	8	0	11	5	0	3	7	0	1	0	0	1	2	0	0	0	0	1	0	1	3	1	0	2	0	0	0	0	0	18.023399	0	21.415001	0	40.131901	7.0969	0	4.8956	14.0192	0	0.7326	0	0	5.1205	12.7533	0	0	0	0	4.3326	0	19.1199	58.778599	8.599	0	36.972599	0	0	0	0	0	4.5059	0	2.6769	0	3.6484	1.4194	0	1.6319	2.0027	0	0.7326	0	0	5.1205	6.3766	0	0	0	0	4.3326	0	19.1199	19.592899	8.599	0	18.4863	0	0	0	0	0	262	689	311	638	86	34.906475	1.846154	2.00999	0.169257	9,457	7.72	42.024632	34	3.067336	0.174336	453,066.47	251.45871	295.80356	110	39,989	65,187	62.902401	18	41,541	109,618	378.28	253	6,264	284	83.55307	7.494974	2.451605	1,438	679	13.58	1.8536	29.255157	17.505184	13.743703	10.557254	7.4799	4.715653	0.585103	0.32417	0.17849	0.102498	0.057098	0.032977	8,176.2954	546.565	5.093101	6,300	0.97251	12	6.666667	4.819445	3.486111	2.438333	1.48898	1.375921	0.98919	0.960015	0.75921	0.222222	0.08658	0.05604	0.039615	0.028027	0.01692	0.013759	0.009421	0.009231	0.00703	0.481815	50,337	127.5451	251.45871	150.63013	0	0	28	33	121	0	70	0	0	88	0	104	0	0	0	0	4	0	0	8,367.292	8,376.8652	8,365.1855	10,484.26	11,067.625	1.542131	1.540405	1.542351	1.236749	1.173611	17	9	0.888889	1.37359	36.00106	23.948765	21.824533	18.223528	15.180408	10.297892	36.00106	23.948765	21.824533	18.223528	15.180408	10.042149	0.720021	0.443496	0.283436	0.176927	0.115881	0.072769	5.275065	564.90479	41.054241	18.960499	14.573118	15.568177	0.583857	0.349259	0.193391	0.103176	122.08334	0	0	1	4	0	0	0	50	54	27	29	5	3	0.6	1.666667	55	-26	0.54	-1.925926	0.111111	887.40601	1.780932	885.62506	98.952324	105.48208	130.67935	9.751966	10.58502	16.425537	0	0	35.550434	479.97931	28.171394	60.594009	43.034393	0	0	85.120789	49.49913	318.50232	212.03343	33.657936	7.98017	24.148668	0	24.663788	876
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C(C)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C	BACE_878	0	null	6.841638	538.69818	3.5928	6	3	10	39	0	3	5	106.52	82.500999	147.1221	65.470001	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	5	0	8	0	5	4	0	1	6	0	2	0	0	1	1	0	0	0	1	0	0	1	1	3	0	0	0	0	0	0	0	25.2418	0	23.144899	0	20.379999	6.9462	0	1.8398	15.424	0	3.6482	0	0	5.6216	6.4095	0	0	0	7.4526	0	0	18.544901	18.138201	25.3866	0	0	0	0	0	0	0	5.0484	0	2.8931	0	4.076	1.7366	0	1.8398	2.5707	0	1.8241	0	0	5.6216	6.4095	0	0	0	7.4526	0	0	18.544901	18.138201	8.4622	0	0	0	0	0	0	0	214	481	251	487	60	28.027121	1.887097	2.05165	0.188891	5,217	7.040486	34.952568	32	2.95438	0.20761	12,261.278	172.52724	217.26601	84.5	22,664	33,455	43.013805	15	24,010	51,596	267.53845	188	3,102	166	43.135944	5.685889	2.076412	1,086	500	12.820513	1.656805	23.957777	14.383741	13.1249	7.580141	5.813921	4.026028	0.614302	0.334506	0.205077	0.098443	0.057564	0.032468	4,418.4233	374.71628	5.670842	4,060	1.003517	11.5	4.444445	3.131944	2.599444	1.371667	1.364036	0.883681	0.758133	0.617191	0.478525	0.267442	0.071685	0.052199	0.044058	0.022486	0.022734	0.014027	0.012636	0.010287	0.008111	0.517553	26,275	94.710869	172.52724	116.05281	0	0	20.75	16	100	0	0	0	0	81	0	0	0	0	0	0	0	0	0	4,589.4404	4,592.8535	4,590.082	5,586.1636	5,837.335	1.387178	1.386115	1.386983	1.142384	1.093769	16	8	1	1.222725	27.785881	18.500553	18.527239	13.582047	11.019917	8.835177	27.785881	18.500553	18.527239	13.582047	10.556529	8.449095	0.712458	0.430245	0.289488	0.17639	0.10883	0.071001	4.761451	394.15671	30.457544	13.533298	13.68	10.569001	0.601068	0.327682	0.16796	0.099107	82.5	0	1	1	3	0	0	0	39	43	22	26	5	1	0.2	5	51	-25	0.564103	-2.272727	0.045455	722.15826	1.780932	720.37732	102.11506	38.819675	89.010406	40.177792	7.938765	10.130377	0	0	7.407086	426.55908	47.675323	24.717337	9.441768	0	0	60.108616	45.445873	332.05005	106.3688	38.885937	16.632275	16.168497	0	24.663788	878
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C	BACE_880	0	null	6.823909	501.66141	2.14	3	4	10	35	0	3	4	123.73	79.417999	134.6617	61.116001	1	0	1	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	0	1	0	0	2	0	7	0	7	3	0	1	5	0	0	0	0	1	2	0	0	0	0	1	0	1	3	0	0	0	0	0	1	0	0	8.7059	0	18.7798	0	27.196301	5.5453	0	1.3194	12.4874	0	0	0	0	5.316	12.3691	0	0	0	0	3.3309	0	17.558201	52.450199	0	0	0	0	0	-2.5913	0	0	4.3529	0	2.6828	0	3.8852	1.8484	0	1.3194	2.4975	0	0	0	0	5.316	6.1845	0	0	0	0	3.3309	0	17.558201	17.4834	0	0	0	0	0	-2.5913	0	0	184	419.02368	216	352.92307	59	24.849066	1.883408	2.033937	0.200606	3,745	6.294118	31.821772	25	2.685689	0.206172	2,713.4575	149.13252	187.1427	74.666664	16,063	23,569.154	35.257141	12	16,736	35,817.383	214	149	2,275	142	49.166393	6.477362	5.201325	807	378	10.8	1.554286	20.833986	13.106456	10.360636	7.645188	5.346939	3.615479	0.595257	0.344907	0.191864	0.1108	0.062174	0.035446	3,172.5042	226.61546	4.635458	738	1.03472	8	4.722222	2.659722	2.490556	1.725833	1.026213	0.6554	0.532636	0.391265	0.278029	0.210526	0.092593	0.04508	0.043694	0.029251	0.017693	0.012137	0.01087	0.008151	0.006319	0.469996	16,921	83.44136	149.13252	112.96217	0	0	18.777779	36	92	22	0	0	0	41	17	0	0	0	0	0	0	0	0	3,042.6101	3,132.1519	3,043.0649	3,971.624	4,107.7266	1.767526	1.719109	1.767265	1.364348	1.318095	13	7	0.857143	1.43801	25.251425	17.601139	16.835209	13.816839	10.563062	8.090496	25.001425	16.780025	15.488247	12.108	9.784805	7.316268	0.714326	0.44158	0.286819	0.183455	0.113777	0.072438	4.398874	335.62991	28.506578	14.59803	10.293235	11.88971	0.585272	0.342125	0.176526	0.103788	80.472221	1	0	0	2	1	0	0	35	38	20	21	4	3	0.75	1.333333	39	-18	0.571429	-1.8	0.15	632.68506	6.230293	626.45477	65.889053	76.928642	119.12807	4.449362	7.650058	9.368727	0	0	0	349.27115	18.41943	24.717337	6.779002	33.175568	0	53.205711	41.691887	263.65402	122.75436	27.744167	0	15.87979	0	24.663788	880
O=C1N(C)C(=N[C@]1(c1cc(nc(c1)C)CC)c1cc(ccc1)-c1cncnc1)N	BACE_882	0	null	6.823909	386.44971	2.1868	5	0	4	29	1	1	4	97.360001	65.085999	110.9341	51.580002	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	3	0	1	0	9	0	0	2	6	0	1	0	1	0	0	0	0	1	3	1	0	0	1	0	0	0	0	0	0	0	0	12.32	0	2.4762	0	29.903299	0	0	2.2869	12.6242	0	-0.2845	0	9.489101	0	0	0	0	6.6154	17.6366	2.9094	0	0	16.7791	0	0	0	0	0	0	0	0	4.1067	0	2.4762	0	3.3226	0	0	1.1434	2.104	0	-0.2845	0	9.489101	0	0	0	0	6.6154	5.8789	2.9094	0	0	16.7791	0	0	0	0	0	0	0	0	158	402	193	437	53	20.977865	1.901639	2.061378	0.218333	2,014	4.960591	26.575918	24	2.611932	0.195173	654.78394	120.37241	142.47289	62	8,716	14,313	23.334126	11	8,983	23,780	138.89655	90	1,418	113	28.094131	6.483554	2.497916	577	269	9.275862	1.269917	16.624926	9.428528	7.094632	5.200779	3.583363	2.278221	0.573273	0.294641	0.15095	0.077624	0.04072	0.021697	1,565.6666	133.8707	3.117101	1,080	0.883924	7	4.222222	3.361111	1.962222	1.5075	1.152064	0.587727	0.309414	0.187191	0.074278	0.21875	0.089835	0.063417	0.037023	0.02692	0.022155	0.013668	0.009981	0.008914	0.00619	0.490662	7,286	71.179779	120.37241	86.986557	0	0	15	94	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,584.5	1,585.3322	1,584.6309	1,783.3116	1,836.9899	2.025452	2.024463	2.025297	1.820224	1.772999	12	6	1	1.601007	20.595648	13.951563	12.746747	11.378745	9.317195	6.642288	20.595648	13.951563	12.746747	11.378745	9.317195	6.442304	0.710195	0.435986	0.271207	0.169832	0.105877	0.064423	3.767822	277.87039	22.203125	9.24038	6.738341	7.074666	0.588733	0.365494	0.205264	0.120033	65.083336	0	0	1	3	0	0	0	29	32	23	23	4	4	1	1	42	-19	0.793103	-1.652174	0.173913	460.56317	0	460.56317	50.108772	45.37352	106.60201	21.84379	18.911983	13.263793	9.976306	0	0	194.483	0	40.23315	28.590353	0.447259	0	36.045715	47.17384	166.62602	86.097252	44.097675	3.271739	7.98017	0	0	882
OC(C(NC(=O)C1CC(CCC1)C(N(C(=O)CC)C)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C	BACE_883	0	null	6.823909	550.79498	4.3534	3	3	13	40	0	4	3	86.25	84.75	161.4733	71.467003	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	6	0	8	0	9	5	0	2	3	0	1	0	0	1	1	0	0	0	0	1	0	1	2	0	0	0	0	0	0	0	0	30.868999	0	25.7414	0	38.365101	10.5619	0	4.4983	9.7753	0	1.9004	0	0	5.479	6.9837	0	0	0	0	4.8227	0	18.7262	38.6633	0	0	0	0	0	0	0	0	5.1448	0	3.2177	0	4.2628	2.1124	0	2.2491	3.2584	0	1.9004	0	0	5.479	6.9837	0	0	0	0	4.8227	0	18.7262	19.3316	0	0	0	0	0	0	0	0	200	407	230	403	63	26.640825	1.784387	1.946476	0.193743	5,995	7.685897	36.128868	23	3.27322	0.223075	120,214.81	171.88362	227.29543	84.5	24,690	34,692	51.587502	13	24,900	48,842	299.75	203	3,870	216	39.222366	6.619176	2.01243	1,205	585	14.625	2.225	25.528032	15.219413	12.520815	9.081553	6.018088	3.597854	0.638201	0.362367	0.215876	0.126133	0.073391	0.043876	5,431.5	230.17935	6.441511	216	1.087101	9.5	5.555556	3.0625	2.213333	1.5625	0.938775	0.633681	0.579743	0.465	0.347107	0.22619	0.095785	0.048611	0.037514	0.026042	0.016186	0.011316	0.010541	0.008304	0.006311	0.480489	33,273	92.732079	171.88362	117.37266	0	0	21.25	20	51	0	0	0	0	24	0	0	0	0	0	0	0	0	0	5,396.3569	5,401.126	5,397.106	6,533.7036	6,840.9722	1.739926	1.738369	1.739683	1.437393	1.373015	19	10	0.9	1.573223	29.285881	19.022114	17.276903	14.120901	10.125098	6.476936	29.285881	19.022114	17.276903	14.120901	10.125098	6.476936	0.732147	0.452907	0.297878	0.196124	0.123477	0.078987	4.779382	375.44696	34.489796	16.740786	13.461326	14.434656	0.583274	0.341671	0.162854	0.086031	84.75	0	0	0	3	0	0	0	40	42	18	18	3	3	1	1	33	-15	0.45	-1.666667	0.166667	824.14038	1.780932	822.3595	108.66989	88.607124	94.724991	0	7.938765	0	0	0	0	524.19965	18.41943	42.655674	0.704958	0	0	104.00652	61.215061	373.02521	151.64662	23.654478	0	24.148668	0	24.663788	883
S1(=O)(=O)CC(Cc2cc(CCCC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1	BACE_884	0	null	6.823909	460.6492	3.8527	3	3	9	32	0	4	3	99.589996	73.084	128.0426	58.388	1	0	1	0	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	1	0	0	3	0	7	0	7	4	0	0	5	0	0	0	0	1	0	0	0	0	0	0	0	2	2	0	0	0	0	0	1	0	0	14.7168	0	19.005501	0	29.0173	6.8985	0	0	13.8095	0	0	0	0	5.1321	0	0	0	0	0	0	0	32.846001	35.708698	0	0	0	0	0	-2.2102	0	0	4.9056	0	2.7151	0	4.1453	1.7246	0	0	2.7619	0	0	0	0	5.1321	0	0	0	0	0	0	0	16.423	17.854401	0	0	0	0	0	-2.2102	0	0	164	341.02368	188	279.46155	49	21.671013	1.802817	1.968396	0.214813	3,233	6.518145	30.055418	21	3.117537	0.239381	4,040.7251	126.65955	169.17551	67.166664	13,436	19,103.846	35.761719	11	13,532	27,237.539	202.0625	143	1,890	158	43.156933	5.764309	4.969789	858	413	12.90625	2.162109	19.79598	12.462693	10.390083	7.220904	5.364551	3.449169	0.618624	0.36655	0.21646	0.124498	0.073487	0.04422	2,697.8333	142.06218	5.326795	216	1.099649	8.5	3.777778	2.625	2.271111	1.1875	0.854694	0.657986	0.592089	0.348125	0.161004	0.25	0.078704	0.053571	0.050469	0.026389	0.019425	0.014954	0.014441	0.009409	0.005552	0.517362	15,714	72.758942	126.65955	102.22839	0	0	17.027779	0	20	3	0	0	0	38	14	0	0	0	0	0	0	0	0	2,728.3318	2,807.2871	2,728.5032	3,175.9631	3,212.6206	1.825652	1.765986	1.825547	1.56678	1.55203	17	9	0.888889	1.54097	23.552753	16.034225	15.64642	11.678977	9.626084	7.24038	23.302753	15.180673	14.360188	10.864202	8.596055	6.314837	0.728211	0.44649	0.299171	0.187314	0.117754	0.080959	4.191269	280.79681	27.093573	12.457381	11.199826	10.547342	0.58497	0.32487	0.165658	0.099145	72.638885	0	0	0	3	0	0	0	32	34	18	18	3	3	1	1	33	-15	0.5625	-1.666667	0.166667	613.40173	1.780932	611.62079	60.557655	74.785728	91.222099	0	10.58502	5.065188	0	0	0	371.18604	34.805656	0	33.795429	0	0	78.266518	36.184734	231.34554	147.21666	10.746737	0	16.376654	0	24.663788	884
S1(=O)(=O)CC(Cc2cc(-c3ccoc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_885	0	null	6.823909	501.6333	2.188	3	3	7	35	0	4	4	118.52	85.334999	132.67641	62.138	1	0	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	0	1	1	0	0	1	0	0	3	0	4	0	9	3	0	0	7	0	1	0	1	1	0	0	0	0	0	0	0	1	2	0	1	1	0	0	1	0	0	15.0802	0	8.8625	0	32.768799	3.9401	0	0	13.9408	0	1.7945	0	9.3977	5.0174	0	0	0	0	0	0	0	17.604601	35.3778	0	6.9992	18.492399	0	0	-2.3842	0	0	5.0267	0	2.2156	0	3.641	1.3134	0	0	1.9915	0	1.7945	0	9.3977	5.0174	0	0	0	0	0	0	0	17.604601	17.6889	0	6.9992	18.492399	0	0	-2.3842	0	0	190	455.02368	222	383.46155	56	24.15592	1.810345	1.994053	0.203464	3,993	6.710924	32.162163	28	3.040895	0.224654	19,332.355	147.81056	189.39522	75.166664	17,059	26,640.385	38.014694	14	17,709	42,528.383	228.17143	162	2,316	145	55.459015	6.60097	5.120455	937	439	12.542857	2.210612	20.66836	12.511462	11.42501	7.474136	5.408127	3.563529	0.590525	0.329249	0.200439	0.106773	0.062885	0.035635	3,278	234.15115	5.583289	1,080	0.987747	10.5	4.666667	3.215278	2.72	1.426945	0.970658	0.799461	0.756866	0.479059	0.200902	0.276316	0.081871	0.057416	0.05037	0.026923	0.019809	0.016316	0.014841	0.010414	0.005581	0.554276	19,864	83.659622	147.81056	111.28054	0	0	19.027779	9	52	11	11	0	0	41	15	29	0	0	7	0	0	0	0	3,317.7292	3,396.1533	3,316.7756	3,894.2234	3,974.3696	1.616355	1.57423	1.61669	1.385579	1.362294	16	8	1	1.349191	25.630104	17.280025	18.028824	13.409667	10.650802	8.54673	25.380104	16.426472	16.742592	12.594893	9.620772	7.129605	0.725146	0.432276	0.29373	0.179927	0.111869	0.075048	4.374997	334.21735	28.449245	11.673321	11.378344	9.48849	0.606259	0.337048	0.171223	0.099158	84.888885	0	0	1	3	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	603.36853	1.780932	601.58759	49.186646	80.09037	108.24358	31.372808	11.851419	10.364537	0	0	17.775217	294.48395	27.180967	12.853045	51.570648	0	0	56.657166	36.228424	158.55609	169.44711	58.022949	0	8.188327	0	24.663788	885
O1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_887	0	null	6.821023	337.37579	0.9689	5	0	1	25	0	1	4	93.699997	57.501999	92.570396	41.606998	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	3	0	1	0	6	0	0	2	4	0	2	0	1	0	0	0	0	1	2	1	0	0	1	1	0	0	0	0	0	0	0	12.6041	0	2.1371	0	18.787001	0	0	2.4204	7.637	0	0.8692	0	9.3417	0	0	0	0	6.5709	10.841	2.9211	0	0	16.3652	8.770001	0	0	0	0	0	0	0	4.2014	0	2.1371	0	3.1312	0	0	1.2102	1.9092	0	0.4346	0	9.3417	0	0	0	0	6.5709	5.4205	2.9211	0	0	16.3652	8.770001	0	0	0	0	0	0	0	144	370	177	398	47	18.087494	1.875	2.061636	0.235131	1,326	4.42	23.305948	25	2.428493	0.203279	539.61841	98.678574	116.10381	54.5	5,858	9,807	18.016001	11	6,057	16,613	106.08	73	827	84	28.600359	6.041965	2.304004	441	203	8.12	1.1744	14.353909	8.047975	7.071069	4.694346	3.505416	2.249666	0.574156	0.287428	0.160706	0.076956	0.041731	0.021841	919.41907	90.503975	2.454909	1,050	0.862283	7.5	4.222222	3.361111	2.173889	1.490278	0.69805	0.446216	0.279935	0.129066	0.049383	0.267857	0.09596	0.071513	0.048309	0.034658	0.021153	0.018592	0.013997	0.010756	0.012346	0.582794	4,382	61.190189	98.678574	74.568344	0	0	13.25	56	54	0	0	0	0	5	0	0	0	0	0	0	0	0	0	1,044.0952	1,044.8795	1,044.264	1,310.0593	1,374.0961	2.02806	2.026669	2.027752	1.644012	1.574047	10	5	1	1.602908	17.819626	11.822934	11.945272	10.006471	8.489629	6.283567	17.819626	11.822934	11.945272	10.006471	8.489629	6.083582	0.712785	0.422248	0.271483	0.16404	0.101067	0.062077	3.445447	231.81586	18.367348	6.557851	5.258488	4.818013	0.610238	0.362469	0.202928	0.121891	57.5	0	0	1	3	0	0	0	25	28	20	22	4	2	0.5	2	42	-20	0.8	-2	0.1	391.2692	0	391.2692	50.678848	15.043115	97.160233	31.595757	16.265728	18.328981	0	0	0	162.19653	9.751966	30.791382	28.590353	0.447259	0	8.579997	39.727772	163.74533	54.000523	44.097675	3.556777	7.98017	0	0	887
Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C	BACE_888	0	null	6.821023	401.77081	2.4614	4	1	3	27	0	1	3	94.529999	80.779999	91.6269	40.347	1	0	1	0	1	0	0	1	1	0	1	0	1	0	1	0	0	1	1	0	1	0	1	1	0	1	0	0	0	1	0	2	0	1	0	4	0	0	2	5	0	2	0	1	0	1	0	0	1	1	0	1	0	1	1	0	3	0	0	0	1	0	6.4894	0	0.1629	0	9.745	0	0	0.5267	2.9763	0	-4.1596	0	8.3906	0	4.0058	0	0	5.217	5.1269	0	2.4743	0	14.4062	6.372	0	52.2523	0	0	0	7.0113	0	3.2447	0	0.1629	0	2.4363	0	0	0.2634	0.5953	0	-2.0798	0	8.3906	0	4.0058	0	0	5.217	5.1269	0	2.4743	0	14.4062	6.372	0	17.4174	0	0	0	7.0113	0	148	505.60495	178	457.11111	48	17.799812	1.723404	1.933346	0.237024	1,809	5.153846	25.41144	23	2.628002	0.222268	3,668.1548	105.21465	131.77669	63.333332	7,638	14,800.111	21.037037	12	7,664	28,182.889	134	96	1,026	95	60.708942	6.435176	4.77417	544	260	9.62963	1.40192	14.263853	7.698023	6.163441	4.19524	2.561132	1.463492	0.528291	0.265449	0.136965	0.071106	0.036072	0.018068	1,482.8667	92.039261	4.222309	180	0.796347	9	5.333334	3.569444	2.436667	1	0.760091	0.495677	0.410415	0.325008	0.167438	0.310345	0.118519	0.074363	0.055379	0.025	0.023033	0.017703	0.015785	0.0125	0.008372	0.652627	6,991	63.478889	105.21465	84.399124	0	0	16.916666	60	57	0	98	30	0	9	0	35	15	0	0	0	12	29	0	1,415.9435	1,430.4081	1,413.1466	1,975.2751	2,137.8855	2.142337	2.126072	2.145507	1.584147	1.474684	12	6	1	1.685645	20.482763	12.820188	13.213668	10.651027	8.304428	6.060344	19.982763	12.531513	12.842877	10.319099	7.870936	5.602157	0.740102	0.432121	0.285397	0.1749	0.110858	0.073713	3.577936	238.28557	21.975643	8.191209	6.646118	6.666929	0.615653	0.365334	0.187241	0.104688	80.777779	0	0	1	2	0	0	0	27	29	17	17	3	3	1	1	31	-14	0.62963	-1.647059	0.176471	408.01422	0	408.01422	48.835079	20.203602	79.81691	19.400335	12.353073	12.281507	40.736389	0	17.775217	156.61211	9.751966	32.578724	70.040283	11.530024	0	26.907076	36.045715	96.314896	66.880478	42.625034	-0.836945	9.75903	7.691464	-1.273525	888
Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc2OCOc2cc1	BACE_889	0	null	6.79588	430.45419	1.5501	4	0	3	32	0	1	6	86.940002	69.252998	114.8626	55.015999	0	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	0	0	4	0	10	0	0	2	7	0	1	0	1	0	0	0	0	1	1	1	0	0	0	2	0	1	0	0	0	0	0	0	0	9.2304	0	34.311501	0	0	4.9263	12.1108	0	0.8446	0	10.3653	0	0	0	0	7.2755	5.1086	3.9719	0	0	0	14.991	0	17.031401	0	0	0	0	0	0	0	2.3076	0	3.4312	0	0	2.4632	1.7301	0	0.8446	0	10.3653	0	0	0	0	7.2755	5.1086	3.9719	0	0	0	7.4955	0	17.031401	0	0	0	0	0	184	487	229	516	60	25.542213	2.121547	2.221526	0.197866	2,580	5.201613	28.820782	31	2.62712	0.185144	32.35738	141.89755	162.01004	70	11,815	19,765	27.15625	12	12,979	35,784	161.25	104	1,832	124	33.609741	6.47019	2.176972	685	302	9.4375	1.3125	17.215382	10.513081	7.961377	6.170111	4.466796	2.881327	0.537981	0.284137	0.144752	0.075245	0.040607	0.020729	1,882.7069	237.41591	3.124955	30,276	0.852412	6	4.888889	3.493056	1.850556	1.246944	1.044943	0.695401	0.393093	0.189992	0.119376	0.162162	0.088889	0.058218	0.030337	0.020442	0.017416	0.012644	0.008546	0.005937	0.006632	0.404589	9,723	82.799591	141.89755	98.785828	0	0	16.5	47	73	0	34	0	0	2	0	21	0	0	0	0	0	0	0	2,025.0952	2,026.8151	2,024.252	2,431.8018	2,540.4282	1.647772	1.646565	1.648216	1.40408	1.352477	12	6	1	1.300335	21.708532	15.66467	14.358829	13.224117	11.237515	8.616973	21.708532	15.66467	14.358829	13.224117	11.237515	8.030906	0.678392	0.423369	0.26107	0.16127	0.102159	0.062255	4.128357	338.50974	22.408001	9.18922	7.2211	6.434752	0.590571	0.36987	0.217691	0.124732	71.75	0	0	2	4	0	0	0	32	37	30	34	6	2	0.333333	3	66	-32	0.9375	-2.133333	0.066667	455.366	5.244615	450.12137	45.142212	71.11351	59.947639	30.425825	18.911983	27.905594	0	0	8.022072	193.89716	19.503931	9.706819	27.539427	18.222477	0	25.739992	57.885674	74.923241	151.45134	30.202101	16.565285	8.022072	-6.106466	21.710098	889
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(c1)C(=O)C)C(C)(C)C	BACE_890	0	null	6.79588	515.65491	4.0179	3	3	10	37	0	2	3	83.010002	91.501999	140.40401	62.594002	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	5	0	7	0	6	2	0	2	6	0	2	0	0	1	1	0	0	0	0	0	0	1	2	0	0	2	0	0	0	0	0	23.5441	0	22.5373	0	22.070999	2.4078	0	3.05	12.2689	0	3.6732	0	0	5.7216	5.8392	0	0	0	0	0	0	18.222401	33.8885	0	0	35.062801	0	0	0	0	0	4.7088	0	3.2196	0	3.6785	1.2039	0	1.525	2.0448	0	1.8366	0	0	5.7216	5.8392	0	0	0	0	0	0	18.222401	16.9443	0	0	17.531401	0	0	0	0	0	192	485	221	438	59	24.15592	1.734375	1.921032	0.203464	4,360	6.546547	33.194504	25	2.800388	0.203214	107,184.33	161.20465	201.45865	81	17,916	29,430	37.900658	14	17,901	47,350	235.67567	164	2,652	149	55.966808	5.756861	2.36223	879	427	11.540541	1.631848	22.665539	13.204602	11.618035	7.50742	5.382335	3.443849	0.612582	0.33858	0.203825	0.110403	0.062585	0.035504	3,877.6667	177.30928	5.563322	216	1.015739	12	4.666667	3	2.444444	2.583333	1.183674	0.881944	0.710254	0.374375	0.384144	0.307692	0.081871	0.050847	0.040741	0.039141	0.016671	0.014699	0.013401	0.007965	0.008537	0.57303	20,497	88.498421	161.20465	108.01723	0	0	21	4	30	0	28	0	0	26	0	58	0	0	0	0	4	0	0	3,787.8096	3,791.7222	3,785.7351	4,535.1646	4,751.7764	1.982506	1.980629	1.983204	1.6693	1.598187	14	7	1	1.730904	27.380104	17.28635	17.318874	12.215172	9.884137	7.016944	27.380104	17.28635	17.318874	12.215172	9.884137	7.016944	0.740003	0.44324	0.30384	0.179635	0.114932	0.07234	4.335411	356.73999	31.410538	13.493896	11.881129	11.45542	0.596804	0.320236	0.163637	0.099195	91.5	0	0	0	3	0	0	0	37	39	18	18	3	3	1	1	33	-15	0.486486	-1.666667	0.166667	702.86951	1.780932	701.08856	93.976906	55.033691	92.39817	0	10.296313	11.360349	0	0	35.550434	404.25363	18.41943	42.655674	35.550434	0	0	35.366535	63.727833	339.9166	97.445267	23.302103	13.633526	8.188327	0	24.663788	890
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1	BACE_892	0	null	6.79588	496.61029	1.4354	4	3	11	35	0	6	3	95.480003	88.166	127.1847	54.554001	1	0	1	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	4	0	7	0	3	7	0	2	3	0	0	0	0	1	1	0	0	0	0	1	0	1	2	1	0	2	0	0	0	0	0	19.207199	0	19.4986	0	8.3168	11.327	0	3.3414	2.9162	0	0	0	0	5.1393	6.2184	0	0	0	0	4.0422	0	18.208	36.917999	9.9783	0	35.395302	0	0	0	0	0	4.8018	0	2.7855	0	2.7723	1.6181	0	1.6707	0.9721	0	0	0	0	5.1393	6.2184	0	0	0	0	4.0422	0	18.208	18.459	9.9783	0	17.697599	0	0	0	0	0	178	483	207	417	53	23.292873	1.764706	1.945484	0.207199	3,895	6.546218	31.996635	22	3.01388	0.21488	45,994.984	145.5761	188.4073	78.5	16,066	26,000	38.506123	13	16,097	41,428	222.57143	145	2,715	194	63.338833	6.212482	2.378904	877	425	12.142858	1.706122	21.175701	12.790433	10.298046	7.283965	4.58991	3.34949	0.60502	0.345687	0.198039	0.110363	0.061199	0.037635	3,475.6001	167.75804	4.604169	150	1.037062	8.5	4.222222	3.506944	2.038333	1.406944	0.933107	0.822988	0.572452	0.46284	0.362924	0.22973	0.081197	0.066169	0.037747	0.028139	0.01728	0.014438	0.010408	0.009075	0.00844	0.494183	18,294	81.102036	145.5761	105.36896	0	0	20.75	14	57	0	46	0	0	42	0	72	0	0	0	0	4	0	0	3,473.3809	3,478.0737	3,471.6804	4,593.4058	4,892.4185	1.855652	1.853264	1.856257	1.420827	1.337893	16	8	1	1.661249	25.697941	16.599463	15.300056	12.234859	9.159061	6.594293	25.697941	16.599463	15.300056	12.234859	9.159061	5.905461	0.734227	0.448634	0.294232	0.185377	0.122121	0.074753	4.336803	321.97531	29.438499	13.610059	12.31552	11.44742	0.584966	0.339071	0.177491	0.093356	88.166664	0	0	2	1	0	0	0	35	37	16	16	3	3	1	1	29	-13	0.457143	-1.625	0.1875	678.69977	1.780932	676.91888	88.152992	42.37849	104.72923	0	2.646255	11.360349	0	0	35.550434	393.88205	28.423664	42.655674	36.25539	0	0	30.917171	41.768021	299.17703	120.26598	30.424416	0	24.148668	0	24.663788	892
Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1	BACE_894	0	null	6.769551	505.0509	6.8042	3	3	12	36	0	0	4	85.330002	76.613998	146.69839	68.694	1	0	1	0	1	0	0	0	1	0	0	0	1	0	1	0	0	0	1	0	1	1	0	1	0	0	0	0	0	1	0	1	0	7	0	12	0	0	0	9	0	0	0	1	0	1	0	0	0	1	0	1	1	0	1	0	0	0	0	0	1	0	4.8687	0	18.255699	0	44.434101	0	0	0	19.391199	0	0	0	9.8418	0	5.5264	0	0	0	6.7397	0	3.9465	13.8845	0	8.9847	0	0	0	0	0	8.3294	0	4.8687	0	2.608	0	3.7028	0	0	0	2.1546	0	0	0	9.8418	0	5.5264	0	0	0	6.7397	0	3.9465	13.8845	0	8.9847	0	0	0	0	0	8.3294	0	182	417.60495	212	448.11111	55	26.235361	1.963636	2.072509	0.195234	4,422	7.019048	33.123035	22	3.295371	0.22845	366.5242	150.33859	197.07286	76.333336	18,602	27,827.111	50.296295	10	19,044	42,053.555	245.66667	160	3,084	247	26.32136	3.079833	1.47452	1,112	527	14.638889	2.138889	20.583155	12.381638	8.635525	6.026939	4.016261	2.412955	0.571754	0.317478	0.166068	0.087347	0.046701	0.023891	3,540.5334	246.15279	4.415225	1,080	0.952434	5.5	3.777778	2.034722	1.787778	1.275278	0.876689	0.566858	0.537683	0.392508	0.196923	0.141026	0.07265	0.036995	0.033107	0.022773	0.01594	0.010122	0.010543	0.009128	0.005322	0.352283	22,925	83.809372	150.33859	112.08461	0	0	18.416666	22	62	0	0	30	0	15	0	0	23	0	0	0	0	0	0	3,383.2815	3,401.9741	3,383.4758	4,485.0469	4,744.3604	1.785077	1.776862	1.784941	1.364964	1.292241	20	10	1	1.357973	25.829851	17.889563	15.289814	12.971767	10.331496	7.603797	25.329851	17.600887	14.919023	12.613354	10.022504	7.050481	0.703607	0.451305	0.286904	0.182802	0.116541	0.073443	4.637176	338.18274	29.438839	15.297718	12.915285	12.509641	0.56045	0.326905	0.177396	0.101439	76.611115	0	0	1	3	0	0	0	36	39	23	23	4	4	1	1	42	-19	0.638889	-1.652174	0.173913	624.90479	0	624.90479	49.966064	132.45151	54.516682	9.751966	3.611739	11.666521	13.584602	0	7.026261	342.32947	26.089548	19.632048	9.441768	0	0	89.011513	66.465668	135.16475	233.77734	37.133846	0	8.188327	0	0	894
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(O)c1)C(C)(C)C	BACE_895	0	null	6.769551	489.61771	4.0106	3	4	9	35	0	2	3	86.169998	86.834999	131.6953	59.474998	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	4	0	7	0	6	2	0	1	6	0	2	0	0	1	1	0	0	0	0	0	0	2	1	0	0	2	0	0	0	0	0	19.216801	0	22.349001	0	21.348801	2.3849	0	1.3449	11.4197	0	3.6041	0	0	5.6503	5.7975	0	0	0	0	0	0	34.064999	16.5116	0	0	34.84	0	0	0	0	0	4.8042	0	3.1927	0	3.5581	1.1924	0	1.3449	1.9033	0	1.802	0	0	5.6503	5.7975	0	0	0	0	0	0	17.032499	16.5116	0	0	17.42	0	0	0	0	0	182	457	209	414	55	23.057306	1.75	1.932434	0.208255	3,796	6.379832	31.801378	24	2.825134	0.209835	33,596.066	148.20316	187.67288	77	15,688	25,717	34.36898	13	15,735	41,362	216.91429	153	2,237	132	53.440052	5.703641	2.35896	825	399	11.4	1.588571	21.204504	12.474085	11.031373	7.085656	5.162655	3.201449	0.605843	0.337137	0.204285	0.110713	0.062959	0.035971	3,372.6667	162.78972	5.495874	216	1.011412	11.5	4.222222	3	2.364445	1.958333	1.061225	0.84375	0.620055	0.334375	0.384144	0.310811	0.078189	0.054545	0.042222	0.032639	0.017987	0.015625	0.012654	0.007776	0.009369	0.572449	17,486	82.709038	148.20316	102.55312	0	0	20	4	28	0	28	0	0	24	0	56	0	0	0	0	4	0	0	3,304.8928	3,308.5278	3,302.9333	4,011.9106	4,215.2656	1.929122	1.927183	1.929862	1.604974	1.532851	14	7	1	1.688858	25.802753	16.375666	16.419949	11.471601	9.580309	6.696309	25.802753	16.375666	16.419949	11.471601	9.580309	6.696309	0.737222	0.442586	0.304073	0.179244	0.116833	0.075239	4.234999	328.28583	29.438499	12.618457	11.43428	10.613383	0.595533	0.318918	0.168267	0.100012	86.833336	0	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	663.66699	1.780932	661.88605	83.956215	55.033691	93.381035	0	7.938765	16.425537	0	0	35.550434	371.38132	34.805656	24.717337	35.550434	0	0	35.366535	53.707146	304.68671	102.51045	23.302103	7.98017	16.376654	0	24.663788	895
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1	BACE_896	0	null	6.769551	331.31671	3.1711	3	0	4	24	1	1	3	67.919998	66.417999	83.404099	39.200001	1	0	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	1	0	0	0	9	1	0	2	3	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	2	0	0	0	0	0	3.5312	0	0	0	27.602501	-2.2842	0	1.784	4.2978	0	-0.5134	0	8.9848	0	0	0	0	6.0414	0	2.6276	0	0	15.6387	5.8171	0	29.067699	0	0	0	0	0	3.5312	0	0	0	3.0669	-2.2842	0	0.892	1.4326	0	-0.5134	0	8.9848	0	0	0	0	6.0414	0	2.6276	0	0	15.6387	5.8171	0	14.5338	0	0	0	0	0	128	416	155	379	42	16.701199	1.834395	2.00548	0.244696	1,265	4.583334	22.807283	19	2.527293	0.221859	343.97675	89.48658	111.19222	54.5	5,363	10,547	19.604166	9	5,327	20,149	105.41666	69	874	90	37.167221	5.881364	4.243662	437	208	8.666667	1.305556	12.817706	7.192753	5.313489	3.928873	2.641038	1.560794	0.534071	0.276644	0.139829	0.07413	0.038839	0.019757	975	67.78611	2.809845	180	0.829933	6	3.777778	2.923611	1.691111	1.035278	0.605714	0.388039	0.216435	0.195008	0.037241	0.230769	0.099415	0.06961	0.040265	0.025882	0.021633	0.021558	0.013527	0.013001	0.004138	0.535659	4,382	55.481239	89.48658	73.100868	0	0	14.25	6	30	0	54	0	0	7	0	22	0	0	0	0	2	0	0	974.25598	975.84186	972.849	1,340.6155	1,438.4025	2.265255	2.262335	2.267434	1.731349	1.633028	11	6	0.833333	1.762076	17.319626	11.447231	10.623705	8.986353	7.292108	5.065625	17.319626	11.447231	10.623705	8.986353	7.292108	4.865641	0.721651	0.440278	0.279571	0.169554	0.107237	0.065752	3.390556	204.0432	18.666847	7.635102	5.7004	5.93847	0.589462	0.35298	0.199608	0.113544	66.416664	0	0	1	2	0	0	0	24	26	17	17	3	3	1	1	31	-14	0.708333	-1.647059	0.176471	365.61334	0	365.61334	25.618038	71.11351	56.947674	9.751966	51.036274	5.065188	0	0	0	146.08069	0	40.543346	9.706819	36.484203	0	60.059982	22.452505	45.19006	101.9246	31.029167	3.271739	7.98017	0	6.970751	896
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)c1ccncc1	BACE_898	0	null	6.769551	356.42041	2.9089	4	0	4	27	0	1	4	72.860001	57.418999	105.3855	50.549999	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	2	0	0	0	12	0	0	2	5	0	1	0	1	0	0	0	0	2	1	0	0	0	0	1	0	0	0	0	0	0	0	7.5723	0	0	0	41.436901	0	0	3.4797	10.7524	0	-0.0125	0	9.3577	0	0	0	0	13.1836	5.6434	0	0	0	0	7.6665	0	0	0	0	0	0	0	3.7862	0	0	0	3.4531	0	0	1.7398	2.1505	0	-0.0125	0	9.3577	0	0	0	0	6.5918	5.6434	0	0	0	0	7.6665	0	0	0	0	0	0	0	146	358	176	394	46	20.166935	1.98773	2.110497	0.222679	1,748	4.980057	25.274431	22	2.629551	0.212762	72.201111	106.33355	130.77827	57	7,653	12,358	21.38546	9	7,969	20,437	129.48148	89	1,093	103	17.926022	2.102635	2.132953	551	254	9.407408	1.355281	15.255443	8.698624	6.41512	4.73349	3.207617	1.9443	0.565016	0.289954	0.149189	0.078892	0.041657	0.021134	1,344.1333	123.00834	3.440778	1,080	0.869862	6	3.777778	2.201389	1.531111	1.174167	0.615646	0.482674	0.206365	0.180633	0.110705	0.2	0.087855	0.047856	0.034025	0.024982	0.015391	0.015084	0.007937	0.008602	0.007908	0.441732	6,451	64.228119	106.33355	81.386787	0	0	13.5	24	37	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,341.0952	1,341.7769	1,341.2347	1,559.7926	1,613.3164	1.943727	1.942796	1.943548	1.705155	1.655612	12	6	1	1.49751	18.85516	13.120159	11.755482	10.388866	8.338207	6.094127	18.85516	13.120159	11.755482	10.388866	8.338207	5.838385	0.698339	0.437339	0.273383	0.173148	0.108288	0.067108	3.740443	245.43245	20.280001	8.788534	7.077505	6.601166	0.581041	0.35651	0.199456	0.119054	57.416668	0	0	1	3	0	0	0	27	30	23	23	4	4	1	1	42	-19	0.851852	-1.652174	0.173913	419.30637	0	419.30637	35.567368	90.813255	58.089195	27.786337	28.618801	5.065188	0	0	0	173.36621	9.751966	22.294813	19.413637	0	0	42.899986	56.833328	72.702263	172.09668	27.123116	0	-3.80942	0	0	898
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C	BACE_899	0	null	6.769551	457.95471	4.4309	4	1	5	33	0	1	5	83.029999	71.696999	128.45151	61.040001	1	0	1	0	1	1	0	1	1	1	1	0	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	2	0	2	0	11	1	0	2	5	2	1	0	0	0	1	1	0	1	2	0	0	0	1	0	0	0	0	0	0	1	0	9.3448	0	4.9346	0	37.883701	1.1706	0	2.9218	11.2474	2.897	1.1913	0	0	0	6.1213	4.829	0	7.6263	12.0579	0	0	0	15.4762	0	0	0	0	0	0	8.0002	0	4.6724	0	2.4673	0	3.444	1.1706	0	1.4609	2.2495	1.4485	1.1913	0	0	0	6.1213	4.829	0	7.6263	6.029	0	0	0	15.4762	0	0	0	0	0	0	8.0002	0	182	421.60495	215	461.11111	55	24.849066	1.98995	2.123365	0.200606	3,006	5.693182	29.939423	28	2.582719	0.195975	266.7677	141.72267	171.16949	69.833336	13,328	20,429.223	28.589531	12	14,275	32,836.555	182.18182	120	2,052	127	29.440022	5.779352	1.874022	742	337	10.212121	1.248852	18.47027	10.909591	8.981729	5.808796	4.314939	2.52449	0.559705	0.294854	0.166328	0.082983	0.044484	0.024043	2,323.2856	230.87784	3.501808	7,350	0.884561	8	3.555556	2.5625	2.546667	1.291667	0.893878	0.809028	0.645755	0.424375	0.218345	0.216216	0.065844	0.046591	0.048974	0.02484	0.015682	0.013712	0.010763	0.008161	0.007043	0.450783	12,210	81.31501	141.72267	101.12008	0	0	16.166666	44	22	0	0	43	0	0	0	0	11	0	0	0	0	0	0	2,324.9131	2,341.5034	2,324.855	2,941.1274	3,099.4805	1.710517	1.701479	1.710443	1.344012	1.272983	13	7	0.857143	1.332345	23.501425	16.165619	15.735628	12.412453	11.045976	7.566099	23.001425	15.876944	15.327379	12.150264	10.811267	7.340811	0.697013	0.429107	0.28384	0.173575	0.111456	0.069912	4.246108	327.77133	25.119978	10.829479	9.78905	8.243524	0.591991	0.333388	0.187544	0.110856	71.694443	0	0	0	5	0	0	0	33	37	26	29	5	2	0.4	2.5	56	-27	0.787879	-2.076923	0.076923	505.15482	7.330051	497.82477	29.260067	85.651733	91.242424	29.173841	19.313204	1.91697	4.298225	0	0	244.29834	5.773128	43.865925	9.441768	0	0	78.387062	59.972599	135.69273	130.66434	24.417303	10.035862	0	6.904104	0	899
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C	BACE_900	0	null	6.761954	661.77948	2.9661	6	3	16	46	1	3	3	142.52	119.086	171.7392	78.098	1	0	1	0	1	1	0	1	1	0	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	1	0	0	1	0	0	6	0	4	0	10	3	0	2	8	0	0	0	0	1	1	0	0	1	0	1	0	1	3	2	0	2	0	0	1	0	0	24.598499	0	9.3279	0	33.640701	3.8099	0	3.0714	13.0375	0	0	0	0	4.8828	5.8062	0	0	6.6919	0	3.0404	0	17.782301	51.7411	16.6234	0	35.498798	0	0	-2.8666	0	0	4.0997	0	2.332	0	3.3641	1.27	0	1.5357	1.6297	0	0	0	0	4.8828	5.8062	0	0	6.6919	0	3.0404	0	17.782301	17.247	8.3117	0	17.749399	0	0	-2.8666	0	0	230	677.02368	260	549.76923	69	29.936663	1.741325	1.917068	0.182767	8,398	8.11401	40.093956	26	3.295225	0.201912	7,344,479.5	210.93904	270.37701	101.66666	34,210	58,018.078	65.04348	16	34,238	97,773.844	365.13043	246	5,480	286	80.280991	6.727635	5.408646	1,444	706	15.347826	2.086957	27.257248	15.479548	12.311603	7.590758	4.74123	2.800341	0.592549	0.322491	0.183755	0.097317	0.050439	0.028286	7,612.8335	281.42218	5.911666	216	0.967472	13	5.111111	3.5	2.528889	2.159722	1.60898	0.855903	0.95868	0.73625	0.578818	0.270833	0.076285	0.050725	0.03719	0.030419	0.020628	0.010834	0.012782	0.009203	0.007235	0.518899	47,871	108.81721	210.93904	146.83228	0	0	27.277779	39	164	23	74	0	0	141	39	134	0	0	24	0	4	0	0	6,769.168	6,901.5542	6,767.3008	9,331.4238	9,881.5693	2.093303	2.056818	2.093646	1.550256	1.468461	20	10	1	1.69945	34.267933	22.548462	22.062101	15.873006	11.969799	7.955445	34.017933	21.654125	20.651417	15.072143	11.548203	7.663925	0.73952	0.451128	0.30823	0.193233	0.122853	0.077413	5.124521	459.33371	40.808704	19.688622	17.751526	17.466677	0.586465	0.317384	0.153945	0.083952	118.63889	0	0	0	3	0	0	0	46	48	18	18	3	3	1	1	33	-15	0.391304	-1.666667	0.166667	831.69202	1.780932	829.91113	96.242645	102.66863	119.10977	9.751966	21.871319	21.1099	0	0	35.550434	425.38739	28.171394	29.721617	42.329433	33.175568	11.863713	37.771442	75.484245	254.43349	242.95258	35.244987	0	15.87979	0	24.663788	900
Brc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1	BACE_901	0	null	6.759451	552.51428	5.0264	2	3	9	35	0	2	3	65.940002	83.584999	137.62399	61.464001	1	0	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	1	4	0	7	0	6	2	0	1	6	0	2	0	0	1	1	0	0	0	0	0	0	1	1	0	0	2	0	0	0	0	1	19.3759	0	22.649401	0	21.924601	2.446	0	1.3602	12.3566	0	3.7946	0	0	5.6998	5.8093	0	0	0	0	0	0	18.030199	16.4928	0	0	34.801998	0	0	0	0	5	4.844	0	3.2356	0	3.6541	1.223	0	1.3602	2.0594	0	1.8973	0	0	5.6998	5.8093	0	0	0	0	0	0	18.030199	16.4928	0	0	17.400999	0	0	0	0	5	182	432.06723	209	395.03705	55	23.057306	1.75	1.932434	0.208255	3,796	6.379832	31.801378	24	2.825134	0.209835	33,596.066	148.20316	187.67288	75.75	15,688	24,531.814	34.36898	13	15,735	37,270.742	216.91429	153	2,237	132	48.280251	5.720222	2.339729	825	399	11.4	1.588571	21.135256	12.43946	10.991392	7.065665	5.141119	3.170732	0.603864	0.336202	0.203544	0.110401	0.062697	0.035626	3,372.6667	162.78972	5.495874	216	1.008605	11.5	4.222222	3	2.364445	1.958333	1.061225	0.84375	0.620055	0.334375	0.384144	0.310811	0.078189	0.054545	0.042222	0.032639	0.017987	0.015625	0.012654	0.007776	0.009369	0.572449	17,486	82.709038	148.20316	110.34735	0	0	19.125	4	14	0	28	0	14	5	0	30	0	19	0	0	4	0	26	3,285.2214	3,311.9807	3,282.519	3,970.0798	4,160.272	1.938073	1.925658	1.939166	1.617778	1.548286	14	7	1	1.688858	26.802753	16.953016	17.236446	11.943007	10.149344	7.492312	25.802753	16.375666	16.419949	11.471601	9.580309	6.696309	0.737222	0.442586	0.304073	0.179244	0.116833	0.075239	4.234999	328.28583	30.206669	13.144896	11.934824	11.344671	0.595533	0.318918	0.168267	0.100012	83.583336	0	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	665.04083	1.780932	663.25995	83.956215	55.033691	68.80648	0	7.938765	11.743354	0	0	35.550434	402.0119	18.41943	24.717337	35.550434	0	0	65.997139	53.707146	305.06973	97.445267	23.302103	7.98017	8.188327	0	24.663788	901