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#	smiles	CID	Class	Model	pIC50	MW	AlogP	HBA	HBD	RB	HeavyAtomCount	ChiralCenterCount	ChiralCenterCountAllPossible	RingCount	PSA	Estate	MR	Polar	sCH3_Key	ssCH2_Key	dsCH_Key	aaCH_Key	sssCH_Key	tsC_Key	dssC_Key	aasC_Key	aaaC_Key	ssssC_Key	sNH3_Key	sNH2_Key	ssNH2_Key	dNH_Key	ssNH_Key	aaNH_Key	tN_Key	sssNH_Key	dsN_Key	aaN_Key	sssN_Key	aasN_Key	sOH_Key	dO_Key	ssO_Key	aaO_Key	aOm_Key	sOm_Key	sF_Key	ssS_Key	aaS_Key	dssS_Key	ddssS_Key	sCl_Key	sI_Key	sCH3_Cnt	ssCH2_Cnt	dsCH_Cnt	aaCH_Cnt	sssCH_Cnt	tsC_Cnt	dssC_Cnt	aasC_Cnt	aaaC_Cnt	ssssC_Cnt	sNH3_Cnt	sNH2_Cnt	ssNH2_Cnt	dNH_Cnt	ssNH_Cnt	aaNH_Cnt	tN_Cnt	sssNH_Cnt	dsN_Cnt	aaN_Cnt	sssN_Cnt	aasN_Cnt	sOH_Cnt	dO_Cnt	ssO_Cnt	aaO_Cnt	aOm_Cnt	sOm_Cnt	sF_Cnt	ssS_Cnt	aaS_Cnt	dssS_Cnt	ddssS_Cnt	sCl_Cnt	sI_Cnt	sCH3_Sum	ssCH2_Sum	dsCH_Sum	aaCH_Sum	sssCH_Sum	tsC_Sum	dssC_Sum	aasC_Sum	aaaC_Sum	ssssC_Sum	sNH3_Sum	sNH2_Sum	ssNH2_Sum	dNH_Sum	ssNH_Sum	aaNH_Sum	tN_Sum	sssNH_Sum	dsN_Sum	aaN_Sum	sssN_Sum	aasN_Sum	sOH_Sum	dO_Sum	ssO_Sum	aaO_Sum	aOm_Sum	sOm_Sum	sF_Sum	ssS_Sum	aaS_Sum	dssS_Sum	ddssS_Sum	sCl_Sum	sI_Sum	sCH3_Avg	ssCH2_Avg	dsCH_Avg	aaCH_Avg	sssCH_Avg	tsC_Avg	dssC_Avg	aasC_Avg	aaaC_Avg	ssssC_Avg	sNH3_Avg	sNH2_Avg	ssNH2_Avg	dNH_Avg	ssNH_Avg	aaNH_Avg	tN_Avg	sssNH_Avg	dsN_Avg	aaN_Avg	sssN_Avg	aasN_Avg	sOH_Avg	dO_Avg	ssO_Avg	aaO_Avg	aOm_Avg	sOm_Avg	sF_Avg	ssS_Avg	aaS_Avg	dssS_Avg	ddssS_Avg	sCl_Avg	sI_Avg	First Zagreb (ZM1)	First Zagreb index by valence vertex degrees (ZM1V)	Second Zagreb (ZM2)	Second Zagreb index by valence vertex degrees (ZM2V)	Polarity (Pol)	Narumi Simple Topological (NST)	Narumi Harmonic Topological (NHT)	Narumi Geometric Topological (NGT)	Total structure connectivity (TSC)	Wiener (W)	Mean Wiener (MW)	Xu (Xu)	Quadratic (QIndex)	Radial centric (RC)	Mean Square Distance Balaban (MSDB)	Superpendentic (SP)	Harary (Har)	Log of product of row sums (LPRS)	Pogliani (Pog)	Schultz Molecular Topological (SMT)	Schultz Molecular Topological by valence vertex degrees (SMTV)	Mean Distance Degree Deviation (MDDD)	Ramification (Ram)	Gutman Molecular Topological (GMT)	Gutman MTI by valence vertex degrees (GMTV)	Average vertex distance degree (AVDD)	Unipolarity (UP)	Centralization (CENT)	Variation (VAR)	Molecular electrotopological variation (MEV)	Maximal electrotopological positive variation (MEPV)	Maximal electrotopological negative variation (MENV)	Eccentric connectivity (ECCc)	Eccentricity (ECC)	Average eccentricity (AECC)	Eccentric (DECC)	Valence connectivity index chi-0 (vX0)	Valence connectivity index chi-1 (vX1)	Valence connectivity index chi-2 (vX2)	Valence connectivity index chi-3 (vX3)	Valence connectivity index chi-4 (vX4)	Valence connectivity index chi-5 (vX5)	Average valence connectivity index chi-0 (AvX0)	Average valence connectivity index chi-1 (AvX1)	Average valence connectivity index chi-2 (AvX2)	Average valence connectivity index chi-3 (AvX3)	Average valence connectivity index chi-4 (AvX4)	Average valence connectivity index chi-5 (AvX5)	Quasi Wiener (QW)	First Mohar (FM)	Second Mohar (SM)	Spanning tree number (STN)	Kier benzene-likeliness index (KBLI)	Topological charge index of order 1 (TCI1)	Topological charge index of order 2 (TCI2)	Topological charge index of order 3 (TCI3)	Topological charge index of order 4 (TCI4)	Topological charge index of order 5 (TCI5)	Topological charge index of order 6 (TCI6)	Topological charge index of order 7 (TCI7)	Topological charge index of order 8 (TCI8)	Topological charge index of order 9 (TCI9)	Topological charge index of order 10 (TCI10)	Mean topological charge index of order 1 (MTCI1)	Mean topological charge index of order 2 (MTCI2)	Mean topological charge index of order 3 (MTCI3)	Mean topological charge index of order 4 (MTCI4)	Mean topological charge index of order 5 (MTCI5)	Mean topological charge index of order 6 (MTCI6)	Mean topological charge index of order 7 (MTCI7)	Mean topological charge index of order 8 (MTCI8)	Mean topological charge index of order 9 (MTCI9)	Mean topological charge index of order 10 (MTCI10)	Global topological charge (GTC)	Hyper-distance-path index (HDPI)	Reciprocal hyper-distance-path index (RHDPI)	Square reciprocal distance sum (SRDS)	Modified Randic connectivity (MRC)	Balaban centric (BC)	Lopping centric (LC)	Kier Hall electronegativity (KHE)	Sum of topological distances between N..N (STD(N N))	Sum of topological distances between N..O (STD(N O))	Sum of topological distances between N..S (STD(N S))	Sum of topological distances between N..F (STD(N F))	Sum of topological distances between N..Cl (STD(N Cl))	Sum of topological distances between N..I (STD(N I))	Sum of topological distances between O..O (STD(O O))	Sum of topological distances between O..S (STD(O S))	Sum of topological distances between O..F (STD(O F))	Sum of topological distances between O..Cl (STD(O Cl))	Sum of topological distances between O..I (STD(O I))	Sum of topological distances between S..S (STD(S S))	Sum of topological distances between S..F (STD(S F))	Sum of topological distances between S..Cl (STD(S Cl))	Sum of topological distances between F..F (STD(F F))	Sum of topological distances between F..Cl (STD(F Cl))	Sum of topological distances between F..I (STD(F I))	Sum of topological distances between Cl..Cl (STD(Cl Cl))	Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ)	Wiener-type index from electronegativity weighted distance matrix (Whete)	Wiener-type index from mass weighted distance matrix (Whetm)	Wiener-type index from van der waals weighted distance matrix (Whetv)	Wiener-type index from polarizability weighted distance matrix (Whetp)	Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ)	Balaban-type index from electronegativity weighted distance matrix (Jhete)	Balaban-type index from mass weighted distance matrix (Jhetm)	Balaban-type index from van der waals weighted distance matrix (Jhetv)	Balaban-type index from polarizability weighted distance matrix (Jhetp)	Topological diameter (TD)	Topological radius (TR)	Petitjean 2D shape (PJ2DS)	Balaban distance connectivity index (J)	Solvation connectivity index chi-0 (SCIX0)	Solvation connectivity index chi-1 (SCIX1)	Solvation connectivity index chi-2 (SCIX2)	Solvation connectivity index chi-3 (SCIX3)	Solvation connectivity index chi-4 (SCIX4)	Solvation connectivity index chi-5 (SCIX5)	Connectivity index chi-0 (CIX0)	Connectivity chi-1 [Randic connectivity] (CIX1)	Connectivity index chi-2 (CIX2)	Connectivity index chi-3 (CIX3)	Connectivity index chi-4 (CIX4)	Connectivity index chi-5 (CIX5)	Average connectivity index chi-0 (ACIX0)	Average connectivity index chi-1 (ACIX1)	Average connectivity index chi-2 (ACIX2)	Average connectivity index chi-3 (ACIX3)	Average connectivity index chi-4 (ACIX4)	Average connectivity index chi-5 (ACIX5)	reciprocal distance Randic-type index (RDR)	reciprocal distance square Randic-type index (RDSR)	1-path Kier alpha-modified shape index (KAMS1)	2-path Kier alpha-modified shape index (KAMS2)	3-path Kier alpha-modified shape index (KAMS3)	Kier flexibility (KF)	path/walk 2 - Randic shape index (RSIpw2)	path/walk 3 - Randic shape index (RSIpw3)	path/walk 4 - Randic shape index (RSIpw4)	path/walk 5 - Randic shape index (RSIpw5)	E-state topological parameter (ETP)	Ring Count 3 (RNGCNT3)	Ring Count 4 (RNGCNT4)	Ring Count 5 (RNGCNT5)	Ring Count 6 (RNGCNT6)	Ring Count 7 (RNGCNT7)	Ring Count 13 (RNGCNT13)	Ring Count 14 (RNGCNT14)	Ring Count 15 (RNGCNT15)	Ring Count 16 (RNGCNT16)	Atom Count (ATMCNT)	Bond Count (BNDCNT)	Atoms in Ring System (ATMRNGCNT)	Bonds in Ring System (BNDRNGCNT)	Cyclomatic number (CYCLONUM)	Number of ring systems (NRS)	Normalized number of ring systems (NNRS)	Ring Fusion degree (RFD)	Ring perimeter (RNGPERM)	Ring bridge count (RNGBDGE)	Molecule cyclized degree (MCD)	Ring Fusion density (RFDELTA)	Ring complexity index (RCI)	Van der Waals surface area (VSA)	MR1 (MR1)	MR8 (MR8)	ALOGP1 (ALOGP1)	ALOGP2 (ALOGP2)	ALOGP3 (ALOGP3)	ALOGP4 (ALOGP4)	ALOGP5 (ALOGP5)	ALOGP6 (ALOGP6)	ALOGP7 (ALOGP7)	ALOGP8 (ALOGP8)	ALOGP9 (ALOGP9)	ALOGP10 (ALOGP10)	PEOE1 (PEOE1)	PEOE2 (PEOE2)	PEOE3 (PEOE3)	PEOE4 (PEOE4)	PEOE5 (PEOE5)	PEOE6 (PEOE6)	PEOE7 (PEOE7)	PEOE8 (PEOE8)	PEOE9 (PEOE9)	PEOE10 (PEOE10)	PEOE11 (PEOE11)	PEOE12 (PEOE12)	PEOE13 (PEOE13)	PEOE14 (PEOE14)	canvasUID
1	O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2ccccc2C)C)CC1(C)C	BACE_1	1	Train	9.1549015	431.56979	4.4014001	3	2	5	32	2	2	4	77.239998	67.251999	129.9039	58.397999	1	1	0	1	1	0	1	1	1	1	0	1	0	0	1	0	0	0	0	1	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	4	4	0	8	2	0	1	5	2	1	0	1	0	0	1	0	0	0	0	1	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	18.8929	11.1851	0	30.503099	3.6973	0	1.8755	12.3511	4.4671001	1.5151	0	10.1168	0	0	6.3182001	0	0	0	0	6.6792998	0	0	0	18.007	9.4525995	0	0	0	0	0	0	0	0	0	0	4.7231998	2.7962999	0	3.8129001	1.8486	0	1.8755	2.4702001	2.2335999	1.5151	0	10.1168	0	0	6.3182001	0	0	0	0	6.6792998	0	0	0	18.007	9.4525995	0	0	0	0	0	0	0	0	0	0	172	376	201	401	52	22.769625	1.8731707	2.037148	0.20956659	3233	6.5181451	30.092714	25	3.0900183	0.24071854	2098.6797	128.80836	169.27316	67.5	13991	20553	34.261719	12	14673	31278	202.0625	145	1826	126	27.327909	5.8649764	1.6103166	863	401	12.53125	2.09375	19.442989	11.412099	9.6667728	6.4004006	4.5840564	2.6025376	0.60759342	0.32605997	0.18954457	0.10000626	0.055903129	0.030618088	2567.1096	199.81387	5.5509839	1260	0.97817987	8.5	4.2222223	2.5	2.2933333	1.1527778	0.89142853	0.52604169	0.41924918	0.358125	0.22314049	0.24285714	0.082788669	0.048076924	0.049855072	0.026199495	0.021224489	0.013843202	0.011978548	0.010533088	0.0071980804	0.50735664	15872	74.889656	128.80836	93.826958	0	0	16.25	14	38	0	0	0	0	6	0	0	0	0	0	0	0	0	0	0	0	2667.2083	2668.6462	2667.4497	3036.9634	3134.2009	1.5701214	1.5692827	1.5699841	1.3874013	1.3463563	16	8	1	1.2874241	22.880104	15.215147	14.780219	11.706753	9.5398502	6.3882761	22.880104	15.215147	14.780219	11.706753	9.5398502	6.3882761	0.71500325	0.43471849	0.28980821	0.18291801	0.11633963	0.07515619	4.2477522	291.77194	25.103674	10.726644	9.6523666	8.4149427	0.59765625	0.3385354	0.17316103	0.096178666	67.25	0	0	0	4	0	0	0	0	0	32	35	22	23	4	3	0.75	1.3333334	43	-20	0.6875	-1.8181819	0.13636364	568.26678	0	568.26678	66.530151	76.617577	75.472099	0	11.161491	0	4.2982249	0	7.0262613	327.16098	10.004236	37.570381	9.4417677	0	0	53.205711	78.640335	226.85541	107.43491	37.133846	0	7.9801702	0	0	1
2	Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]C[C@H](OCCC)C1	BACE_2	1	Train	8.8538723	657.81073	2.6412001	5	4	16	47	6	6	4	124.58	115.417	173.6176	76.254997	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	4	10	0	8	6	0	3	4	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	3	1	0	0	0	2	0	0	0	0	0	0	19.028799	27.9114	0	28.475	9.7496004	0	4.9438	6.0380001	0	0.75019997	0	0	5.2501001	0	12.7458	0	0	0	0	0	4.3393998	0	19.0576	58.460999	10.2278	0	0	0	36.895401	0	0	0	0	0	0	4.7571998	2.7911	0	3.5594001	1.6249	0	1.6479	1.5095	0	0.75019997	0	0	5.2501001	0	6.3729	0	0	0	0	0	4.3393998	0	19.0576	19.487	10.2278	0	0	0	18.447701	0	0	0	0	0	0	240	631	278	563	72	32.016106	1.8135048	1.9762354	0.17673223	8159	7.5476413	40.145126	29	3.0810816	0.18146574	416636.19	226.17218	273.93723	104	33820	54396	60.16116	16	34396	88170	347.1915	230	5508	298	82.341782	7.3255	2.4139912	1321	635	13.510638	1.904029	28.014671	16.924789	13.601138	9.2008858	6.5895729	4.6249275	0.59605682	0.33849579	0.19430196	0.10455552	0.060454797	0.036132246	7308.6665	392.79913	4.9574466	900	1.0154874	12	5.1111112	4.5138888	2.8994443	2.3972223	1.3012698	1.4115646	0.82391661	0.89753085	0.61483723	0.23999999	0.073015876	0.062692903	0.036701828	0.028882196	0.015309056	0.015178114	0.0084073124	0.0097557697	0.006611153	0.48994306	42560	115.87031	226.17218	141.13477	0	0	27	33	114	0	70	0	0	80	0	100	0	0	0	0	0	4	0	0	0	7290.4883	7299.2524	7288.5615	9373.0674	9931.7344	1.7290756	1.727035	1.7293367	1.3536531	1.2797443	17	9	0.8888889	1.5519238	34.139252	22.400724	20.727507	15.748717	12.919102	9.410635	34.139252	22.400724	20.727507	15.748717	12.919102	8.7688093	0.72636706	0.44801447	0.29610723	0.17896271	0.11852387	0.074311942	5.1092515	501.9111	39.664948	18.926132	17.099401	15.972427	0.57815772	0.32254267	0.18260725	0.10275243	115.41666	0	0	2	2	0	0	0	0	0	47	50	22	22	4	4	1	1	40	-18	0.46808511	-1.6363636	0.18181819	884.51105	1.7809315	882.7301	109.40204	79.742088	140.68359	0	5.29251	11.360349	0	0	35.550434	502.48004	28.423664	60.594009	43.034393	0	0	73.817162	47.1716	365.67694	174.07675	34.923889	7.9801702	24.148668	0	24.663788	2
3	S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C	BACE_3	1	Train	8.6989698	591.74091	2.5499001	4	3	11	42	2	3	5	125.86	96.585999	160.12421	75.639	1	1	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	1	0	0	3	6	0	12	2	0	1	6	2	0	0	0	1	0	1	0	0	0	0	0	1	1	1	3	1	0	0	0	0	0	0	0	1	0	0	12.4124	14.5122	0	46.134499	2.4791	0	1.2175	14.5296	4.6883001	0	0	0	5.0513	0	6.0764999	0	0	0	0	0	3.1760001	3.8778999	17.8769	52.500198	8.0764999	0	0	0	0	0	0	0	-2.7441001	0	0	4.1374998	2.4187	0	3.8445001	1.2395	0	1.2175	2.4216001	2.3441	0	0	0	5.0513	0	6.0764999	0	0	0	0	0	3.1760001	3.8778999	17.8769	17.500099	8.0764999	0	0	0	0	0	0	0	-2.7441001	0	0	224	541.02368	266	482.92307	74	30.224344	1.9018868	2.0536675	0.18189533	6374	7.4030199	37.126125	31	3.0981576	0.20367965	11475.836	193.23238	239.21085	89.666664	27494	42267.309	50.022675	15	29026	68352.234	303.5238	210	3928	250	53.309444	6.793797	5.3173695	1245	575	13.690476	2.1009071	24.584635	14.885323	11.569287	8.6592312	5.8933845	4.0212169	0.58534849	0.32359397	0.17529224	0.098400354	0.053093553	0.028929617	5362.1826	423.70401	5.8261523	6840	0.97078192	9.5	5.1111112	3.4791667	3.0877779	1.9619445	1.3755555	0.66496599	0.64953387	0.5943827	0.41068053	0.20652173	0.077441081	0.047015768	0.04411111	0.028852124	0.020841751	0.010555016	0.010825565	0.009144349	0.006222432	0.4553085	33941	104.11436	193.23238	134.73428	0	0	22.277779	37	133	20	0	0	0	92	32	0	0	0	0	0	0	0	0	0	0	5154.1504	5264.9639	5154.9492	6668.4922	6928.9951	1.523296	1.4930581	1.5230637	1.1874185	1.1418856	17	9	0.8888889	1.2367543	30.104795	21.016155	19.891443	16.955809	13.039178	10.296515	29.854795	20.19504	18.544481	15.838103	12.267301	9.2626305	0.71082848	0.43902263	0.28097698	0.17997845	0.11051623	0.069124103	4.9222651	438.77701	33.851601	15.392702	11.673326	12.406371	0.58625281	0.34848022	0.18139328	0.10648389	96.138885	0	0	1	3	1	0	0	0	0	42	46	25	30	5	0	0	0	60	-30	0.59523809	-2.4000001	0	716.65753	1.7809315	714.87659	75.255295	111.24863	113.07536	20.673861	11.951725	9.7495518	4.2982249	0	0	370.40488	27.87048	17.938335	6.7790017	33.175568	0	70.365707	47.941147	192.40652	255.75255	23.654478	0.23015898	15.87979	0	24.663788	3
4	S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_4	1	Train	8.6989698	591.67828	3.168	4	3	12	40	4	5	3	123.84	112.751	144.27119	63.681999	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	1	0	0	4	6	0	6	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	0	0	1	2	2	0	0	0	4	0	0	0	1	0	0	18.970301	10.8905	0	22.990801	2.3202	0	0	9.8708	0	-2.2936001	0	9.3246002	4.9361	0	0	0	0	0	0	0	0	0	17.7407	35.725498	15.8011	0	0	0	69.776001	0	0	0	-2.5478001	0	0	4.7426	1.8151	0	3.8318	0.57999998	0	0	1.6451	0	-1.1468	0	9.3246002	4.9361	0	0	0	0	0	0	0	0	0	17.7407	17.8627	7.9004998	0	0	0	17.444	0	0	0	-2.5478001	0	0	210	629.02368	241	468.46155	64	25.542213	1.6961131	1.893743	0.1978658	5853	7.5038462	35.916187	28	3.2495818	0.21969698	1237609.5	175.90556	226.35368	90.666664	23905	41588.848	50.814999	16	23844	70518.461	292.64999	207	3426	210	89.67289	6.6461706	6.0400119	1205	588	14.7	2.3499999	23.470015	13.867528	12.171132	7.7116628	5.5517197	3.5567298	0.58675039	0.33017924	0.19319257	0.10563921	0.061685774	0.035567299	5017.1665	212.62048	6.2913547	216	0.9905377	13.5	5.5555558	3.9375	3.1599998	2	1.3657143	1.0607638	0.84278154	0.61250001	0.45026016	0.32142857	0.088183425	0.061523438	0.05180328	0.03125	0.020692641	0.016574435	0.014530716	0.011342593	0.0090052029	0.61732912	32292	95.27433	175.90556	126.77122	0	0	24.777779	9	65	11	62	0	0	70	23	151	0	0	0	37	0	27	0	0	0	4843.5342	4949.4893	4838.9502	6633.6318	6986.8267	1.955237	1.9093968	1.956579	1.4621494	1.3986275	19	10	0.89999998	1.6221991	30.130104	19.350721	20.521391	14.221297	11.338008	8.6110601	29.880104	18.497169	19.235161	13.406523	10.307978	7.6855164	0.7470026	0.4404088	0.30531999	0.183651	0.11453309	0.076855168	4.6115956	388.44757	34.751499	14.364024	13.211417	12.479283	0.6050595	0.32397032	0.15532055	0.093154415	112.30556	0	0	0	3	0	0	0	0	0	40	42	18	18	3	3	1	1	33	-15	0.44999999	-1.6666666	0.16666667	720.43549	1.7809315	718.6546	74.147835	71.510376	96.723503	9.7519655	61.994183	15.429726	0	0	17.775217	373.10269	38.175629	12.853045	51.570648	54.055416	0	56.657166	37.954151	194.35304	202.76335	36.498634	0.98091304	8.1883268	0	26.385181	4
5	S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)C	BACE_5	1	Train	8.6989698	629.71283	3.5086	3	3	11	44	2	3	5	116.63	116.336	159.6347	74.728996	1	1	0	1	1	0	1	1	1	1	0	0	1	0	1	0	0	0	0	0	1	1	1	1	0	0	0	0	1	0	0	0	1	0	0	2	6	0	12	2	0	1	6	2	1	0	0	1	0	1	0	0	0	0	0	1	1	1	3	0	0	0	0	3	0	0	0	1	0	0	8.4596004	13.3129	0	41.798302	2.0369	0	1.0768	11.5285	4.5170002	-3.8731	0	0	4.6526999	0	5.9064999	0	0	0	0	0	3.0948999	3.8059001	17.655899	52.211201	0	0	0	0	47.596401	0	0	0	-2.8136001	0	0	4.2298002	2.2188001	0	3.4832001	1.0185	0	1.0768	1.9214	2.2585001	-3.8731	0	0	4.6526999	0	5.9064999	0	0	0	0	0	3.0948999	3.8059001	17.655899	17.4037	0	0	0	0	15.8655	0	0	0	-2.8136001	0	0	238	667.02368	282	552.9231	78	30.917492	1.8461539	2.0191371	0.1798448	7300	7.716702	38.558411	34	3.0765922	0.20294331	104868.39	206.26669	254.57079	97.166664	31306	53828.23	53.636364	17	32896	96338.844	331.81818	228	4568	236	79.771835	6.762085	5.691998	1311	609	13.840909	2.1353307	24.81028	15.089897	11.915895	8.7793913	5.9685798	4.0801449	0.56387001	0.31437284	0.16782951	0.095428161	0.051900692	0.02813893	6184.9824	467.44318	6.3019409	6840	0.94311857	11.5	6	3.8541667	3.3455555	2.1980555	1.4571881	0.69621599	0.72360796	0.67438269	0.44373837	0.23958333	0.084507041	0.049412392	0.045210209	0.030528549	0.021429239	0.010711015	0.011671096	0.0097736623	0.0063391197	0.50282651	40508	109.99532	206.26669	139.90884	0	0	25.027779	37	90	20	141	0	0	41	17	165	0	0	0	48	0	6	0	0	0	5937.2485	6056.7974	5933.6045	7684.6641	8042.3667	1.5053699	1.4776646	1.5059146	1.1755385	1.1250174	17	9	0.8888889	1.2298545	31.89769	21.689474	21.680119	17.4946	13.343642	10.649438	31.64769	20.868361	20.333157	16.376896	12.571765	9.6155529	0.71926564	0.4347575	0.2863825	0.17800973	0.10931969	0.068682522	5.0053082	467.85724	35.625805	15.255342	12.066371	12.351906	0.59843075	0.34487602	0.17427354	0.10387622	115.88889	0	0	1	3	1	0	0	0	0	44	48	25	30	5	0	0	0	60	-30	0.56818181	-2.4000001	0	714.41241	1.7809315	712.63153	62.561653	111.24863	113.07536	10.921895	68.653397	4.6843634	4.2982249	0	0	338.9689	18.118513	17.938335	6.7790017	87.23098	0	78.945702	39.361153	179.71288	220.4613	23.654478	0.23015898	15.87979	0	26.100143	5
6	S1(=O)C[C@@H](Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_6	1	Train	8.6989698	585.59772	3.8615	2	3	10	39	4	4	3	108.37	122.806	134.4534	58.533001	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	0	0	3	4	0	6	4	0	0	6	0	3	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	7	0	0	1	0	0	0	14.8369	8.7073002	0	21.8522	0.097499996	0	0	7.5258002	0	-9.0024004	0	8.6568003	4.9267001	0	0	0	0	0	0	0	0	0	17.371599	17.423401	6.0281	0	0	0	108.9531	0	0	-0.072800003	0	0	0	4.9456	2.1768	0	3.642	0.0244	0	0	1.2543	0	-3.0007999	0	8.6568003	4.9267001	0	0	0	0	0	0	0	0	0	17.371599	17.423401	6.0281	0	0	0	15.5647	0	0	-0.072800003	0	0	0	208	711.1322	240	533.63635	64	24.561384	1.6654804	1.8771958	0.20177789	5466	7.3765182	35.174217	29	3.0480077	0.2221275	5396156.5	170.67888	219.08217	91.833336	22377	43078.547	46.844181	17	22343	78503.094	280.30768	201	3093	183	98.56295	6.4212785	7.063417	1093	534	13.692307	2.3471401	21.666092	12.364325	11.026348	6.8128629	4.7079763	2.8489583	0.5555408	0.3015689	0.1750214	0.093326889	0.051736005	0.030966938	4673.3335	203.00259	6.3888927	216	0.90470672	14	5.5555558	4.375	2.8088889	1.888889	1.4081632	0.921875	0.75258249	0.58125001	0.47515556	0.34146342	0.088183425	0.068359375	0.044585537	0.032015067	0.022351798	0.015112705	0.015358827	0.011624999	0.0098990742	0.63905513	29825	93.368645	170.67888	122.19263	0	0	25.611111	9	35	11	113	0	0	20	12	163	0	0	0	67	0	90	0	0	0	4549.5459	4628.4912	4541.0288	6221.2271	6620.6465	1.92539	1.8903896	1.9280101	1.4452264	1.3708155	17	9	0.8888889	1.6077943	29.624809	18.554152	20.107021	13.8034	11.496301	7.6779876	29.336134	17.857229	19.318733	13.098281	10.609674	6.9309502	0.75220859	0.43554217	0.30664659	0.1794285	0.11658982	0.075336412	4.4964433	377.85287	33.588669	13.16335	12.077179	11.336907	0.61706346	0.32949769	0.16116752	0.08361496	122.50926	0	0	0	3	0	0	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.46153846	-1.6666666	0.16666667	658.26862	1.7809315	656.48773	57.895443	73.423126	69.821556	9.7519655	116.0496	15.429726	0	0	17.775217	298.12201	28.171394	12.853045	34.672932	108.11083	0	56.657166	35.376312	179.5428	132.09418	33.514153	0	8.1883268	0.98091304	28.106575	6
7	S(=O)(=O)(CCCCC)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)CC)Cc1cc(F)cc(F)c1	BACE_7	1	Train	8.6989698	645.78009	3.1973	5	4	18	45	3	4	3	150.45	117.752	167.17931	76.557999	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	2	9	0	11	3	0	2	6	0	0	0	0	1	0	2	0	0	0	0	1	0	0	1	4	0	0	0	0	2	0	0	0	1	0	0	9.4452	22.1091	0	36.474602	2.0050001	0	1.7029999	9.9013996	0	0	0	0	4.9933	0	11.1528	0	0	0	0	5.7480001	0	0	17.9865	72.992599	0	0	0	0	35.698002	0	0	0	-2.6970999	0	0	4.7226	2.4566	0	3.3159001	0.66829997	0	0.85149997	1.6502	0	0	0	0	4.9933	0	5.5763998	0	0	0	0	5.7480001	0	0	17.9865	18.248199	0	0	0	0	17.849001	0	0	0	-2.6970999	0	0	220	625.02368	246	494.46155	64	30.106562	1.80602	1.9523518	0.18225078	7848	7.9272728	39.389729	23	3.1955771	0.20032369	112241.89	203.27359	262.44897	98.666664	32201	53233.152	61.084446	13	32477	87812	348.79999	230	5346	277	86.635063	6.6648984	5.5643153	1352	658	14.622222	1.9753087	26.014671	15.901069	11.97124	8.0241852	5.5101876	3.3019798	0.57810378	0.33832061	0.19001968	0.10992035	0.061912224	0.037100896	7349.6665	277.60196	5.6659875	216	1.0149618	11	4.2222223	3.375	2.5466666	1.701389	1.3061224	1	0.91735953	0.549375	0.5208652	0.23404256	0.067019403	0.052734375	0.039179485	0.02465781	0.017650302	0.012658228	0.011187311	0.0067824074	0.0066777589	0.46591187	43255	104.97761	203.27359	143.75334	0	0	26.277779	36	112	22	72	0	0	58	18	96	0	0	0	20	0	4	0	0	0	6549.1367	6850.1382	6546.8896	8534.8574	8827.8662	2.0191419	1.9338932	2.0195899	1.5521772	1.5010073	19	10	0.89999998	1.6972704	33.071415	22.343088	20.713106	15.171983	12.369921	8.2019167	32.821415	21.489534	19.403936	14.337819	11.519968	7.3937016	0.72936481	0.45722413	0.30799899	0.19640848	0.12943783	0.0830753	5.1369295	439.99893	39.817539	20.79217	19.232988	18.397623	0.57026458	0.31298622	0.16201976	0.088391386	117.30556	0	0	0	3	0	0	0	0	0	45	47	18	18	3	3	1	1	33	-15	0.40000001	-1.6666666	0.16666667	811.08026	1.7809315	809.29938	78.139679	91.945724	169.23366	21.84379	10.296313	11.360349	0	0	35.550434	392.71033	18.41943	52.097443	76.124863	0	0	63.830162	52.390511	263.78134	190.54213	45.370659	0	23.859961	0	24.663788	7
8	Fc1c2c(ccc1)[C@@]([NH+]=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#CC	BACE_8	1	Train	8.6126099	477.552	3.7096	2	0	4	36	1	1	5	74.879997	80.086998	131.22	65.753998	1	1	0	1	0	1	1	1	0	1	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	1	0	0	0	0	0	0	3	1	0	12	0	2	2	9	0	1	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	1	0	0	0	0	0	0	12.2602	2.3480999	0	42.761002	0	8.7489996	3.3659999	18.359699	0	0.7723	0	10.2159	0	0	0	0	0	0	0	6.0197001	0	3.5671999	0	16.304199	0	0	0	0	18.4209	0	0	0	0	0	0	4.0867	2.3480999	0	3.5634	0	4.3744998	1.683	2.04	0	0.7723	0	10.2159	0	0	0	0	0	0	0	6.0197001	0	3.5671999	0	16.304199	0	0	0	0	18.4209	0	0	0	0	0	0	198	499	244	533	69	26.353144	1.92	2.0793009	0.19479768	3626	5.7555556	31.822317	30	2.8384762	0.18278795	2128.7334	165.64568	190.19382	76.5	15653	25782	35.024693	14	16305	43824	201.44444	130	2572	192	36.954987	7.0488901	2.2488396	861	398	11.055555	1.5061729	20.393301	11.78943	8.8721266	6.6844568	4.9070029	3.1276553	0.56648058	0.29473573	0.15037502	0.077726245	0.041584771	0.021570036	2774.3218	253.89201	3.5599267	6264	0.88420725	8	5.3333335	4.0763888	2.6427777	1.8963889	1.4229932	0.96882087	0.6540848	0.3756327	0.23895724	0.2	0.09039548	0.059078101	0.036705248	0.026338734	0.019493056	0.014460013	0.011680085	0.0087356446	0.0074674138	0.46688637	15074	92.767738	165.64568	107.48835	0	0	18.25	37	27	0	25	0	0	0	0	9	0	0	0	0	0	0	0	0	0	2784.5059	2786.3152	2783.4751	3111.8438	3208.7964	1.8649064	1.863848	1.8653928	1.6902089	1.646578	14	7	1	1.4408373	25.449018	17.383415	15.763863	14.150185	12.227507	8.9325438	25.449018	17.383415	15.763863	14.150185	12.227507	8.7325602	0.70691717	0.43458536	0.26718411	0.16453703	0.10362294	0.062375426	4.2531629	385.45325	27.505886	11.586538	7.9842753	8.8527222	0.58573234	0.3675392	0.21204139	0.12142918	82.583336	0	0	1	4	0	0	0	0	0	36	40	27	29	5	3	0.60000002	1.6666666	55	-26	0.75	-1.925926	0.11111111	551.17621	33.620392	517.55579	54.02721	78.017616	99.121582	32.765686	18.02166	5.6801744	0	28.375778	17.775217	217.39127	-0.30091545	27.380104	35.872875	0	14.038015	42.899986	65.744499	171.12137	146.1299	28.109447	0	-6.1064663	13.955495	12.331894	8
9	O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2	BACE_9	1	Train	8.6020603	556.71503	4.7010002	4	3	5	41	3	3	6	97.169998	87.084999	148.33389	72.183998	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	0	0	0	1	11	0	10	3	0	2	6	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	4.8663998	33.204399	0	40.714001	5.1139998	0	2.503	17.357401	0	1.5774	0	0	5.5840998	0	6.1918001	0	0	0	0	0	0	3.6038001	18.574699	34.3941	9.9033003	0	0	0	0	0	0	0	0	0	0	4.8663998	3.0186	0	4.0714002	1.7047	0	1.2515	2.8929	0	1.5774	0	0	5.5840998	0	6.1918001	0	0	0	0	0	0	3.6038001	18.574699	17.1971	9.9033003	0	0	0	0	0	0	0	0	0	0	224	489	266	508	70	31.205173	2.0246913	2.1406336	0.17901388	5704	6.9560976	36.09338	33	2.9619443	0.19493513	332.2514	190.32112	230.18575	87.5	25424	37163	37.713264	14	27710	58618	278.2439	194	3454	191	44.904354	6.4058328	2.0977681	1166	525	12.804878	1.7013682	23.980251	15.336926	12.224273	8.7849369	6.7839394	4.6723099	0.58488417	0.33341143	0.18521625	0.1033522	0.059508238	0.035130151	4234.728	423.25238	5.3423038	63840	1.0002342	9.5	4.4444447	3.0625	2.8666666	1.5416666	1.2171428	0.9392361	0.58730161	0.42374998	0.32639524	0.20652173	0.069444448	0.043749999	0.041545894	0.020833334	0.016015038	0.012866248	0.0090354094	0.0077045453	0.0060443566	0.42771664	28403	103.23085	190.32112	123.38963	0	0	20.75	16	67	0	0	0	0	51	0	0	0	0	0	0	0	0	0	0	0	4927.8569	4932.1318	4928.5854	6046.0718	6338.3906	1.3066533	1.305486	1.3064586	1.0666429	1.0179516	16	8	1	1.1348734	28.398766	19.909748	18.290154	15.258466	12.806149	9.730279	28.398766	19.909748	18.290154	15.258466	12.34276	9.730279	0.69265282	0.43282062	0.27712354	0.17951137	0.11220691	0.073159993	4.890214	437.67526	31.00189	14.853516	11.787755	11.231392	0.58725321	0.34684971	0.18389681	0.10753377	87.083336	0	1	0	4	0	0	1	0	0	41	46	33	37	6	2	0.33333334	3	72	-35	0.80487806	-2.121212	0.060606062	708.03729	1.7809315	706.25641	72.883438	95.887131	97.218269	20.673861	12.641653	5.0651884	0	0	0	403.66779	27.87048	35.876671	6.7790017	0	0	53.205711	68.418541	299.00003	140.68362	28.755558	0	15.87979	6.9041042	24.663788	9
10	O=C1N(CCCC1)C(C)(C)[C@@H]1C[C@@H](CCC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)Cc1ccccc1	BACE_10	1	Train	8.6020603	562.80573	4.3980999	3	3	12	41	4	4	4	86.25	85.25	164.3423	72.528	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	4	11	0	9	5	0	2	3	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	2	0	0	0	0	0	0	0	0	0	0	0	21.252399	35.657001	0	38.425098	10.6275	0	4.5622001	9.7923002	0	1.9475	0	0	5.4877	0	7.0072999	0	0	0	0	0	4.9822998	0	18.763201	38.851101	0	0	0	0	0	0	0	0	0	0	0	5.3130999	3.2414999	0	4.2694998	2.1255	0	2.2811	3.2641001	0	1.9475	0	0	5.4877	0	7.0072999	0	0	0	0	0	4.9822998	0	18.763201	19.4256	0	0	0	0	0	0	0	0	0	0	0	210	417	243	418	65	28.720268	1.8707224	2.0147483	0.18659747	6370	7.7682929	36.85368	26	3.270772	0.2200907	9273.2148	179.7639	234.47314	86.5	26995	37313	52.785248	13	28056	53242	310.73172	212	4048	225	40.625687	6.6998897	2.0053358	1277	603	14.707317	2.2510409	25.649353	15.88132	13.21699	9.559617	6.8214011	4.033514	0.62559396	0.36093909	0.21667196	0.12415087	0.073348396	0.043842547	5652.3335	346.70078	6.5341187	1296	1.0828173	9	5.3333335	3.3125	2.2533333	1.5833334	0.9167347	0.63020831	0.53892666	0.46625	0.33476174	0.20454545	0.087431692	0.050961539	0.036344085	0.025537634	0.015278911	0.010865661	0.0094548538	0.0081798248	0.0058730133	0.44859967	35756	96.971626	179.7639	121.03085	0	0	21.25	20	51	0	0	0	0	24	0	0	0	0	0	0	0	0	0	0	0	5742.5713	5747.6934	5743.3735	6960.8926	7290.3613	1.4610783	1.4597555	1.4608725	1.2050918	1.1506546	19	10	0.89999998	1.323535	29.407202	19.645905	17.97093	14.516961	11.390784	7.2011518	29.407202	19.645905	17.97093	14.516961	11.390784	7.2011518	0.71724886	0.44649783	0.2946054	0.18853197	0.12248155	0.078273393	4.9386497	398.61331	33.884296	16.350443	13.671006	13.512763	0.58307201	0.33857423	0.17236687	0.092468873	85.25	0	0	0	4	0	0	0	0	0	41	44	24	24	4	4	1	1	44	-20	0.58536583	-1.6666666	0.16666667	816.87701	1.7809315	815.09613	101.40652	88.607124	94.724991	0	7.938765	0	0	0	0	524.19965	18.41943	42.655674	0.7049579	0	0	93.70079	57.796051	379.4866	151.64662	23.654478	0	24.148668	0	24.663788	10
11	Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]C[C@H](Oc2ccccc2)C1	BACE_11	1	Train	8.5228786	594.71179	4.4597001	4	3	13	43	4	4	4	95.480003	104.835	160.741	73.835999	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	3	7	0	11	4	0	2	7	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	0	14.0109	19.1553	0	37.572498	5.3298998	0	2.6775	11.4639	0	0	0	0	4.9770002	0	5.9556999	0	0	0	0	0	4.2887998	0	18.180099	36.7883	9.4007998	0	0	0	35.5835	0	0	0	0	0	0	4.6703	2.7365	0	3.4157	1.3325	0	1.3388	1.6377	0	0	0	0	4.9770002	0	5.9556999	0	0	0	0	0	4.2887998	0	18.180099	18.3941	9.4007998	0	0	0	17.7918	0	0	0	0	0	0	218	591	251	546	65	29.936663	1.8561151	2.0061178	0.18276723	6931	7.6755261	37.964508	26	3.227536	0.20549276	74194.063	194.42979	247.41191	94.5	29058	47167	57.171444	14	29861	77718	322.3721	214	4660	253	67.134933	6.6221719	2.399193	1312	625	14.534883	2.0822065	25.062452	15.062769	11.356155	7.6888561	5.3692365	3.4650843	0.58284771	0.3274515	0.18025644	0.097327292	0.054788128	0.032084115	6063.0669	355.16687	5.6402907	1080	0.98235452	10	4	3.6597223	2.4227777	1.6116667	1.1902947	0.99397677	0.72060031	0.49313271	0.4539353	0.2173913	0.063492067	0.056303419	0.035629086	0.022699531	0.016531872	0.01361612	0.010008337	0.0074717076	0.0074415621	0.44314343	37898	102.8015	194.42979	129.67451	0	0	24.25	20	68	0	52	0	0	45	0	74	0	0	0	0	0	4	0	0	0	5913.3096	5919.7168	5911.4009	7608.8545	8046.0273	1.6439309	1.6422607	1.6442634	1.2928107	1.2259697	19	10	0.89999998	1.4088498	30.932146	20.659437	18.55924	14.673645	11.94446	8.4125528	30.932146	20.659437	18.55924	14.673645	11.94446	8.0264702	0.71935225	0.4491182	0.29459113	0.18574235	0.12188224	0.077926897	5.0111027	431.42969	35.731346	17.702934	15.824844	14.710459	0.57286823	0.32851774	0.1827614	0.10113288	104.83334	0	0	1	3	0	0	0	0	0	43	46	23	23	4	4	1	1	42	-19	0.53488374	-1.6521739	0.17391305	771.10162	1.7809315	769.32068	79.965393	111.01847	94.147575	9.7519655	10.007607	16.425537	0	0	35.550434	414.23465	28.171394	35.876671	43.034393	0	0	46.35144	88.436226	271.73093	178.84113	30.424416	0	23.571255	0	24.663788	11
12	Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(Cc2ccccc2)C1=O	BACE_12	1	Train	8.5228786	621.73712	3.6923001	4	3	13	45	3	3	4	106.56	112.169	168.04111	76.471001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	3	8	0	11	3	0	3	7	0	0	0	0	1	0	1	0	0	0	0	0	2	0	1	3	0	0	0	0	2	0	0	0	0	0	0	13.9518	20.937901	0	37.788601	2.2392001	0	4.0337	11.491	0	0	0	0	4.6862998	0	5.8330998	0	0	0	0	0	8.2655001	0	18.126699	55.662201	0	0	0	0	35.7188	0	0	0	0	0	0	4.6506	2.6171999	0	3.4353001	0.7464	0	1.3446	1.6416	0	0	0	0	4.6862998	0	5.8330998	0	0	0	0	0	4.1327	0	18.126699	18.5541	0	0	0	0	17.8594	0	0	0	0	0	0	228	627	264	574	72	31.035275	1.8367347	1.9930632	0.1795032	7604	7.6808081	39.137543	27	3.2021739	0.19578509	181980.69	210.2218	261.07846	99	31748	51890	58.174816	15	32516	85822	337.95557	223	5173	259	75.660065	6.7009463	2.7204969	1369	654	14.533334	2.0118518	26.139423	15.600613	11.727835	7.9680929	5.894897	3.4043815	0.58087605	0.32501277	0.17769445	0.094858252	0.05458238	0.030670105	6671.6665	373.99661	5.6382585	1296	0.97503829	10	4.6666665	4	2.9111111	1.701389	1.3836734	1.0868056	0.8185941	0.55812502	0.51239669	0.20833333	0.070707068	0.055555556	0.039339337	0.021812677	0.017295917	0.013253726	0.0101061	0.0074416664	0.0074260389	0.44384539	41371	109.55843	210.2218	135.57539	0	0	25.5	39	90	0	70	0	0	42	0	72	0	0	0	0	0	4	0	0	0	6533.8335	6541.5552	6531.7466	8125.8208	8576.124	1.6944194	1.6925325	1.6947623	1.3725585	1.3035445	19	10	0.89999998	1.4626185	32.509495	21.586958	19.334038	15.524338	13.097372	8.6100397	32.509495	21.586958	19.334038	15.524338	13.097372	8.6100397	0.72243327	0.44972828	0.29293996	0.18481354	0.12127196	0.07756792	5.0532756	465.96933	37.696796	18.591265	14.897297	15.574025	0.5739947	0.33452576	0.18597762	0.10126798	112.16666	0	0	0	4	0	0	0	0	0	45	48	24	24	4	4	1	1	44	-20	0.53333336	-1.6666666	0.16666667	803.43402	1.7809315	801.65308	87.592743	111.01847	120.06608	0	12.653861	11.360349	0	0	35.550434	425.19211	18.41943	53.815006	43.739349	0	0	63.511436	73.922485	295.37277	164.7838	33.334564	0.31997105	23.571255	7.9801702	24.663788	12
13	S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1	BACE_13	1	Train	8.5228786	619.71802	3.0941999	3	4	13	43	2	3	4	123.73	114.502	160.57919	72.706001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	1	8	0	12	2	0	1	6	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	3	0	0	0	0	3	0	0	0	1	0	0	4.5309	18.9228	0	41.882198	2.0987	0	1.1309	11.4516	0	-3.8631999	0	0	4.6738	0	11.9281	0	0	0	0	0	3.3578999	0	17.6896	52.563599	0	0	0	0	47.6553	0	0	0	-2.6814001	0	0	4.5309	2.3652999	0	3.4902	1.0494	0	1.1309	1.9086	0	-3.8631999	0	0	4.6738	0	5.9640999	0	0	0	0	0	3.3578999	0	17.6896	17.5212	0	0	0	0	15.8851	0	0	0	-2.6814001	0	0	222	633.02368	255	500.92307	67	29.701097	1.8428571	1.9951578	0.18349057	7064	7.822813	38.066448	28	3.2205687	0.20994003	33437.805	193.75096	248.33498	95.166664	29713	51064.617	55.222282	14	30666	89494.461	328.55814	223	4539	227	79.971184	6.6037011	5.6901422	1284	610	14.186047	2.2368848	24.277281	14.949553	11.394562	8.004324	5.7280931	3.2114301	0.56458789	0.32499027	0.17530096	0.10132055	0.058449931	0.031484608	6251	366.17578	6.4274793	1296	0.97497082	11	5.1111112	3.1875	2.5377777	1.9305556	1.2628571	0.640625	0.69463342	0.565	0.338945	0.23913044	0.078632481	0.047574628	0.039042734	0.028390523	0.018302277	0.0094209556	0.011025927	0.0086923074	0.0051355301	0.48021227	39471	102.91247	193.75096	137.23941	0	0	25.027779	36	92	22	138	0	0	41	17	165	0	0	0	48	0	6	0	0	0	5807.1636	5930.9429	5803.6821	7648.2646	8026.5366	1.6575615	1.6250391	1.658152	1.2724719	1.2147014	18	9	1	1.3708621	31.286959	21.278791	20.74408	15.760329	12.767984	8.4959021	31.036959	20.457676	19.439394	14.657866	11.751502	7.868361	0.72178972	0.4447321	0.29906762	0.18554261	0.11991329	0.077140793	5.0043192	429.7944	36.164654	16.937037	15.183266	14.244699	0.58491141	0.32642987	0.1677573	0.094512843	114.05556	0	0	0	4	0	0	0	0	0	43	46	24	24	4	4	1	1	44	-20	0.55813956	-1.6666666	0.16666667	734.80536	1.7809315	733.02441	61.439693	119.82863	119.12807	0	64.35173	9.3687267	0	0	0	360.68851	18.41943	24.717337	6.7790017	87.23098	0	78.945702	56.490665	196.75798	189.56383	33.920502	0	15.87979	0	26.100143	13
14	S(=O)(=O)(N(c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C	BACE_14	1	Train	8.5228786	650.85107	3.7235	4	5	15	46	3	4	4	152.83	107.418	180.83611	81.755997	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	3	8	0	13	4	0	2	5	0	0	0	0	1	0	3	0	0	0	0	0	1	0	1	4	0	0	0	0	0	0	0	0	1	0	0	12.9625	24.5553	0	48.374599	6.3943	0	3.2469001	10.9618	0	0	0	0	5.1389999	0	18.7792	0	0	0	0	0	3.0323999	0	18.440901	72.112	0	0	0	0	0	0	0	0	-2.9614999	0	0	4.3207998	3.0694001	0	3.7211001	1.5986	0	1.6234	2.1924	0	0	0	0	5.1389999	0	6.2596998	0	0	0	0	0	3.0323999	0	18.440901	18.028	0	0	0	0	0	0	0	0	-2.9614999	0	0	232	551.02368	265	482.76923	70	31.898321	1.8585858	2.0005894	0.17705822	8335	8.0531397	40.109024	27	3.3237042	0.20175083	44291.391	213.97841	270.12289	98.166664	35011	52461.461	61.277882	14	36173	80647.539	362.3913	249	5216	296	64.268784	6.851758	5.5570569	1491	709	15.413043	2.326087	27.283686	16.833261	12.772727	8.6904707	6.2220111	3.3559959	0.59312361	0.34353593	0.19063772	0.10598135	0.05982703	0.031364448	7525.6665	412.98221	6.6190252	1296	1.0306078	10	4.6666665	3.5	2.7866666	2.0902777	1.6040816	0.81770831	0.77727389	0.60374999	0.45046422	0.20408164	0.069651745	0.050000001	0.037657656	0.025491193	0.019326285	0.010619589	0.010647587	0.0082705477	0.0062564476	0.43574622	47770	110.98436	213.97841	146.14822	0	0	25.027779	70	171	35	0	0	0	84	30	0	0	0	0	0	0	0	0	0	0	6938.5073	7070.749	6939.7573	9172.8232	9616.2168	1.6922541	1.6626903	1.6919497	1.2856252	1.2254252	20	10	1	1.411371	33.355873	22.939402	21.48329	16.099312	13.395274	8.7265787	33.105873	22.045063	20.13361	15.363609	12.536793	8.1217184	0.71969289	0.44989926	0.30050164	0.18736109	0.12054609	0.075903915	5.2053494	471.66537	39.28849	19.775335	17.331297	16.890068	0.57541406	0.32238308	0.17244177	0.097457252	106.97222	0	0	0	4	0	0	0	0	0	46	49	24	24	4	4	1	1	44	-20	0.52173913	-1.6666666	0.16666667	845.98022	1.7809315	844.19934	86.636002	128.40863	155.08244	0	4.1262426	14.05309	0	0	0	457.67386	18.41943	49.434673	6.7790017	33.795429	-0.87756032	92.293793	75.376389	291.5567	181.6212	48.507313	0.55013001	15.87979	7.9801702	24.663788	14
15	S1(=O)C[C@@H](Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_15	1	Train	8.3979397	561.65228	2.7232001	3	3	11	38	5	5	3	117.6	104.556	140.0468	61.278	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	0	0	4	5	0	6	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	0	0	1	1	2	0	0	0	4	0	0	1	0	0	0	18.3498	10.3862	0	23.2859	3.1168001	0	0	10.2041	0	-2.2416999	0	9.2476997	5.0976	0	0	0	0	0	0	0	0	0	17.6728	17.700399	15.1235	0	0	0	68.501701	0	0	0.1104	0	0	0	4.5874	2.0771999	0	3.881	0.77920002	0	0	1.7007	0	-1.1209	0	9.2476997	5.0976	0	0	0	0	0	0	0	0	0	17.6728	17.700399	7.5618	0	0	0	17.125401	0	0	0.1104	0	0	0	198	589.1322	228	461.63635	61	24.561384	1.7142857	1.9085661	0.20177789	5168	7.3513513	34.545589	26	3.23137	0.22726683	401402.97	162.66774	212.28659	86.333336	21190	36869.273	46.63158	15	21190	62158	272	194	2964	174	76.405563	6.5605631	5.9961948	1100	536	14.105263	2.3213296	22.147554	12.613874	11.048679	6.9258099	4.7617664	2.9623327	0.58283037	0.31534687	0.18726575	0.098940141	0.056020781	0.032199267	4411.1665	196.52979	6.3093061	216	0.94604063	12	5.1111112	3.5	2.8088889	1.6666666	1.202449	0.88194442	0.69891661	0.50124997	0.38414446	0.30000001	0.086629003	0.057377048	0.049278751	0.028248588	0.020380491	0.015205938	0.013978332	0.010664893	0.0087305559	0.58176303	28110	89.41391	162.66774	120.10982	0	0	23.361111	9	52	11	62	0	0	44	22	110	0	0	0	37	0	27	0	0	0	4309.084	4383.2778	4304.6597	5813.6445	6137.4961	1.8879216	1.8532348	1.8893143	1.4342008	1.3688505	18	9	1	1.5789694	28.539022	18.380833	18.674009	13.623326	10.805736	7.9904861	28.250347	17.683908	17.885721	12.918208	9.9191093	7.2434487	0.7434302	0.44209772	0.30314782	0.18454583	0.1166954	0.078733139	4.5104642	359.38205	32.77515	13.953197	12.356284	12.034689	0.60106516	0.33084399	0.16142753	0.093314849	104.25926	0	0	0	3	0	0	0	0	0	38	40	18	18	3	3	1	1	33	-15	0.47368422	-1.6666666	0.16666667	686.81421	1.7809315	685.03326	77.426353	73.423126	79.82579	9.7519655	61.994183	15.429726	0	0	17.775217	351.18784	38.175629	12.853045	34.672932	54.055416	0	56.657166	35.376312	192.23645	193.71867	33.514153	0.98091304	8.1883268	0	26.385181	15
16	Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1	BACE_16	1	Train	8.3979397	582.70111	4.4562001	4	3	15	42	2	2	3	95.480003	103.836	159.0278	72.775002	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	4	7	0	10	2	0	2	8	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	0	17.7579	18.793699	0	34.4081	1.9362	0	2.6401999	14.07	0	0	0	0	4.9232001	0	5.8628998	0	0	0	0	0	4.2754002	0	17.687	36.496101	8.0346003	0	0	0	35.289001	0	0	0	0	0	0	4.4394999	2.6847999	0	3.4408	0.96810001	0	1.3200999	1.7587	0	0	0	0	4.9232001	0	5.8628998	0	0	0	0	0	4.2754002	0	17.687	18.2481	8.0346003	0	0	0	17.644501	0	0	0	0	0	0	206	581	234	524	63	28.144903	1.8	1.9544655	0.18849513	6711	7.794425	37.43996	22	3.2496941	0.21376337	114064.24	184.08908	241.30664	92.5	27510	45529	56	13	27658	74782	319.57144	213	4476	250	63.845158	6.478394	2.4030511	1261	614	14.619047	2.1133788	24.830402	14.424637	10.589067	6.9420085	4.9771395	2.8767736	0.59120005	0.32783267	0.17947572	0.096416786	0.055301547	0.031612895	6069.8335	245.26237	5.9839277	216	0.98349798	10	4	3.375	2.4488888	1.4930556	1.1412245	0.80555558	0.7482993	0.405	0.43005812	0.22727273	0.06779661	0.053571429	0.038263887	0.022970086	0.017557299	0.012205387	0.011512297	0.0065322579	0.0071676355	0.45768198	37230	97.461708	184.08908	126.81239	0	0	24.25	20	76	0	52	0	0	54	0	80	0	0	0	0	0	4	0	0	0	5689.5356	5696.5649	5687.6167	7222.7295	7646.9219	1.9114227	1.9091953	1.9118391	1.5221611	1.4415861	19	10	0.89999998	1.6256851	30.64769	20.124962	17.73632	13.758643	11.366273	7.5406857	30.64769	20.124962	17.73632	13.758643	11.366273	7.5406857	0.72970688	0.45738551	0.30061561	0.19109227	0.12629193	0.082864679	4.925508	401.07263	36.351559	18.755434	15.640712	16.233078	0.56723356	0.3256678	0.17792611	0.096990936	103.83334	0	0	0	3	0	0	0	0	0	42	44	18	18	3	3	1	1	33	-15	0.42857143	-1.6666666	0.16666667	778.19788	1.7809315	776.41693	92.800079	102.43847	94.147575	9.7519655	12.653861	16.425537	0	0	35.550434	414.42993	28.171394	35.876671	43.034393	0	0	37.771442	88.436226	261.31158	200.34628	35.014828	0	23.571255	0	24.663788	16
17	Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]C[C@H](OCc2ccccc2)C1	BACE_17	1	Train	8.3010302	608.7384	4.2800999	4	3	14	44	4	4	4	95.480003	106.335	165.84489	75.670998	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	3	8	0	11	4	0	2	7	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	0	14.0524	21.7342	0	38.436298	5.6350999	0	2.7211001	12.0733	0	0	0	0	5.0671	0	6.0078001	0	0	0	0	0	4.3049998	0	18.329901	36.953098	9.9235001	0	0	0	35.762901	0	0	0	0	0	0	4.6841002	2.7168	0	3.4942	1.4088	0	1.3606	1.7248	0	0	0	0	5.0671	0	6.0078001	0	0	0	0	0	4.3049998	0	18.329901	18.476601	9.9235001	0	0	0	17.8815	0	0	0	0	0	0	222	595	255	542	66	30.62981	1.8591549	2.0059786	0.1806874	7515	7.9439745	38.814991	26	3.3504775	0.20847718	99954.82	199.32413	255.66859	96.5	31481	50567	62.026859	14	32368	82568	341.59091	226	5086	282	67.3564	6.640367	2.3963683	1396	666	15.136364	2.2975206	25.76956	15.500874	11.721855	7.9714284	5.5058932	3.5804608	0.58567178	0.32980582	0.18315399	0.099642858	0.056182582	0.033152416	6602.7666	378.2749	5.8858824	1080	0.98941743	10	4.2222223	3.4097223	2.5477777	1.6461111	1.111111	0.99053997	0.80273682	0.4575077	0.46230179	0.21276596	0.065972224	0.051662456	0.03746732	0.023184663	0.015015014	0.013207199	0.010996395	0.0068284734	0.007578718	0.4370997	42653	104.79169	199.32413	132.76627	0	0	24.75	20	68	0	52	0	0	45	0	74	0	0	0	0	0	4	0	0	0	6452.6069	6459.2993	6450.7041	8271.6123	8736.5352	1.6119336	1.6103551	1.6122317	1.2709882	1.2063395	20	10	1	1.389567	31.639254	21.159437	18.900888	14.990142	12.045546	8.5083723	31.639254	21.159437	18.900888	14.990142	12.045546	8.1222897	0.71907395	0.4502008	0.29532638	0.18737677	0.12291373	0.078857183	5.1189785	441.26126	36.713715	18.432276	16.521894	15.379938	0.57196969	0.32786554	0.18032683	0.099804461	106.33334	0	0	1	3	0	0	0	0	0	44	47	23	23	4	4	1	1	42	-19	0.52272725	-1.6521739	0.17391305	797.4021	1.7809315	795.62115	86.517632	111.01847	104.15181	0	12.653861	11.360349	0	0	35.550434	436.14954	28.423664	35.876671	43.034393	0	0	63.511436	73.922485	271.73093	202.24306	30.424416	0	23.571255	0	24.663788	17
18	Ic1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1	BACE_18	1	Train	8.3010302	678.57159	5.0507998	3	3	14	41	2	2	3	86.25	100.456	164.9727	75.331001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	1	3	7	0	10	2	0	2	8	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	1	13.9443	18.7146	0	33.977001	1.9167	0	2.6143999	14.0235	0	0	0	0	4.8678002	0	5.8204999	0	0	0	0	0	4.2623	0	17.515301	36.292301	0	0	0	0	35.062302	0	0	0	0	0	3.2126	4.6480999	2.6735001	0	3.3977001	0.95829999	0	1.3072	1.7529	0	0	0	0	4.8678002	0	5.8204999	0	0	0	0	0	4.2623	0	17.515301	18.146099	0	0	0	0	17.531099	0	0	0	0	0	3.2126	202	544.02417	229	494.62222	61	27.451756	1.7956204	1.9533679	0.19086	6248	7.6195121	36.695354	22	3.2053854	0.21389145	91231.914	178.32666	233.623	88.900002	25670	41011.266	53.628792	13	25845	64941.422	304.78049	204	4132	218	60.510242	6.4583917	2.3931847	1185	576	14.04878	2.0059488	23.800117	14.001247	10.367459	6.696888	4.8416438	2.7571039	0.58049071	0.3256104	0.17874929	0.095669828	0.055018678	0.031330727	5647	233.61186	5.8071942	216	0.9768312	10	4	3.375	2.4088888	1.4305556	1.1412245	0.80555558	0.72360796	0.405	0.43005812	0.23255815	0.068965517	0.05532787	0.038853046	0.022707231	0.017831633	0.012393163	0.011306374	0.0067499997	0.0074147955	0.46669298	33886	95.021629	178.32666	136.03674	0	0	22.74	20	47	0	52	0	29	20	0	54	0	34	0	0	0	4	0	26	0	5279.5757	5321.0933	5276.8501	6612.9336	6977.5029	1.9179926	1.9069875	1.9186522	1.5426692	1.4646646	18	9	1	1.6273634	31.440582	20.452984	18.791964	14.121446	11.959086	7.7945294	29.940582	19.586958	17.567219	13.334879	11.152901	7.2641993	0.73025811	0.45551065	0.30288309	0.19049828	0.12673751	0.082547717	4.8505669	388.81418	36.409767	18.800285	16.181528	16.695463	0.57049942	0.32204753	0.17655729	0.095784873	100.45333	0	0	0	3	0	0	0	0	0	41	43	18	18	3	3	1	1	33	-15	0.43902439	-1.6666666	0.16666667	751.88898	1.7809315	750.10803	80.106438	102.43847	94.147575	0	12.653861	9.5980625	0	0	35.550434	417.3941	18.41943	35.876671	43.034393	0	0	37.771442	124.27273	246.85565	162.40877	35.014828	0	23.571255	0	24.663788	18
19	Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CN(Cc2ccccc2)C1=O	BACE_19	1	Train	8.3010302	607.71051	3.6745999	4	3	13	44	3	3	4	106.56	110.669	162.8506	74.636002	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	3	7	0	11	3	0	3	7	0	0	0	0	1	0	1	0	0	0	0	0	2	0	1	3	0	0	0	0	2	0	0	0	0	0	0	13.8931	17.771	0	37.241299	2.0258	0	3.8253	11.2255	0	0	0	0	4.4819002	0	5.7346001	0	0	0	0	0	8.0265999	0	17.7568	54.741501	0	0	0	0	35.389099	0	0	0	0	0	0	4.631	2.5387001	0	3.3856001	0.6753	0	1.2751	1.6036	0	0	0	0	4.4819002	0	5.7346001	0	0	0	0	0	4.0132999	0	17.7568	18.2472	0	0	0	0	17.694599	0	0	0	0	0	0	224	623	260	570	69	30.342129	1.8333334	1.9929059	0.18154195	7246	7.6596193	38.534847	27	3.2165442	0.20010434	180863.69	202.69482	254.12271	97	30296	49958	57.851238	15	31052	83388	329.36365	218	4900	256	74.513481	6.6330452	2.7138302	1339	639	14.522727	2.0464876	25.432316	15.100613	11.398127	7.7282057	5.4802227	3.3553994	0.57800716	0.32128963	0.17535579	0.093110912	0.053206045	0.029693799	6350.9668	363.84918	5.6182499	1080	0.96386892	10	4.6666665	4.0069447	2.7427778	1.7227777	1.3347845	1.0842545	0.79089504	0.5475077	0.4828099	0.21276596	0.071794875	0.058071658	0.038630672	0.022970371	0.017562956	0.013900699	0.010406514	0.0077113761	0.0075439047	0.45381507	39457	106.44428	202.69482	132.57539	0	0	25	38	90	0	70	0	0	42	0	72	0	0	0	0	0	4	0	0	0	6214.7681	6222.0986	6212.6963	7722.2158	8148.9185	1.6721015	1.6702451	1.6724583	1.3557814	1.2878473	19	10	0.89999998	1.4405098	31.802389	21.086958	18.980484	15.282756	12.503256	8.5725327	31.802389	21.086958	18.980484	15.282756	12.503256	8.269784	0.7227816	0.44865867	0.29200745	0.1841296	0.12139083	0.076572068	5.0155745	450.1713	36.713715	17.868479	15.114093	14.909505	0.57567638	0.33526275	0.18558067	0.10142233	110.66666	0	0	1	3	0	0	0	0	0	44	47	23	23	4	4	1	1	42	-19	0.52272725	-1.6521739	0.17391305	777.06976	1.7809315	775.28888	83.143379	111.01847	120.06608	0	12.653861	11.360349	0	0	35.550434	403.27722	18.41943	53.815006	43.034393	0.7049579	0	63.511436	73.922485	273.45789	129.94617	63.722828	0.31997105	23.571255	7.9801702	24.663788	19
20	S(=O)(=O)(N1C[C@@H]([NH2+]CC1)[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1)c1ccccc1	BACE_20	1	Train	8.3010302	657.79077	3.5020001	4	3	13	46	3	4	4	132.00999	118.419	171.6935	78.388	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	8	0	11	3	0	2	7	0	0	0	0	1	0	1	0	0	0	0	0	2	0	1	4	0	0	0	0	2	0	0	0	1	0	0	13.9384	20.3606	0	35.816601	2.9312999	0	2.5488999	10.4542	0	0	0	0	4.9018002	0	5.8968	0	0	0	0	0	7.8933001	0	18.3876	72.5718	0	0	0	0	35.8381	0	0	0	-3.0221	0	0	4.6461	2.5451	0	3.2560999	0.97710001	0	1.2745	1.4935	0	0	0	0	4.9018002	0	5.8968	0	0	0	0	0	3.9467001	0	18.3876	18.143	0	0	0	0	17.919001	0	0	0	-3.0221	0	0	236	647.02368	275	519.23077	76	31.322958	1.809836	1.975722	0.17867699	8033	7.7613525	39.76643	29	3.2246792	0.19346967	320039.88	218.01958	268.44229	100.66666	33453	54689.152	58.706993	16	34181	90629.844	349.26086	231	5440	260	88.5327	6.7170362	5.7082314	1404	672	14.608696	2.0170133	26.754778	16.186033	12.505953	8.7373686	6.4597225	3.7687945	0.58162558	0.33032721	0.1812457	0.099288277	0.058195699	0.032772128	7045	386.60492	5.7631531	1296	0.99098164	11.5	5.7777777	4.5625	2.7555556	2.0069444	1.4024489	1.0590278	0.92113882	0.62374997	0.62411994	0.23469388	0.083735913	0.060032893	0.035327636	0.025086805	0.017530613	0.013074417	0.011372085	0.0079967948	0.0084340535	0.48885104	44113	113.15655	218.01958	145.86247	0	0	26.277779	39	123	23	70	0	0	78	27	98	0	0	0	20	0	4	0	0	0	6540.0015	6857.7817	6537.6074	8553.2744	8762.4961	1.7945085	1.7152004	1.7949364	1.385313	1.3533078	19	10	0.89999998	1.4729506	33.682148	22.708965	21.479187	17.452414	14.382524	9.7081699	33.432148	21.920292	20.160255	16.124783	13.277192	8.7088766	0.72678578	0.44735289	0.29217762	0.18323617	0.11961435	0.075729363	5.0637927	483.83066	39.172676	18.569902	14.646966	15.813755	0.58079708	0.33948353	0.18363735	0.099838927	117.97222	0	0	0	4	0	0	0	0	0	46	49	24	24	4	4	1	1	44	-20	0.52173913	-1.6666666	0.16666667	809.25696	1.7809315	807.47601	87.095695	110.94519	127.94301	0	10.007607	12.522928	0	0	35.550434	425.19211	18.41943	35.876671	43.034393	33.433266	0	46.35144	88.436226	245.36667	227.19496	22.982132	-0.073279694	23.571255	0	24.663788	20
21	Fc1ccc(cc1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_21	1	Train	8.3010302	484.62601	2.9008	4	3	9	35	3	3	4	88.059998	79.000999	132.37019	59.374001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	4	7	0	6	3	0	1	5	0	2	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	19.5924	21.0903	0	22.0592	4.9310002	0	1.4493001	11.9865	0	3.5778999	0	0	5.4773002	0	5.8999	0	0	0	0	7.3295002	0	0	17.862301	16.4564	9.6754999	0	0	0	16.8885	0	0	0	0	0	0	4.8980999	3.0129001	0	3.6765001	1.6437	0	1.4493001	2.3973	0	1.7889	0	0	5.4773002	0	5.8999	0	0	0	0	7.3295002	0	0	17.862301	16.4564	9.6754999	0	0	0	16.8885	0	0	0	0	0	0	188	437	217	422	52	24.443602	1.8421053	2.0105104	0.20226344	3942	6.6252103	32.064663	27	2.9434688	0.21889426	7183.3545	146.48782	188.91255	76	16771	25823	37.693062	13	17318	40490	225.25714	157	2389	172	42.536251	5.3171821	2.0987911	940	441	12.6	1.6571429	21.312138	12.727082	11.600987	6.5930438	5.3960319	3.5725648	0.60891825	0.33492321	0.20716049	0.10301631	0.060629569	0.034685098	3337.0525	238.36934	5.4455009	840	1.0047697	11	3.5555556	2.875	2.5333333	1.1805556	1.2155101	0.78993058	0.65280926	0.48124999	0.36751351	0.28947368	0.065843619	0.05528846	0.047798742	0.021464646	0.023833534	0.015190972	0.013600193	0.010026041	0.0079894243	0.54251987	18934	82.385796	146.48782	103.20336	0	0	19	16	45	0	29	0	0	22	0	30	0	0	0	0	0	0	0	0	0	3465.6072	3468.6816	3464.8477	4158.6895	4348.168	1.5568413	1.5555052	1.557008	1.2988091	1.243827	16	8	1	1.3726093	25.216969	16.517389	16.695541	11.280739	9.8980989	7.5203061	25.216969	16.517389	16.695541	11.280739	9.4347105	7.5203061	0.72048479	0.43466812	0.29813465	0.17626154	0.1109966	0.07301268	4.4333014	331.13284	27.962095	12.657976	12.835274	10.112673	0.59663266	0.30971241	0.16606672	0.10117889	79	0	1	0	3	0	0	0	0	0	35	38	19	21	4	2	0.5	2	40	-19	0.54285717	-2	0.10526316	651.45294	1.7809315	649.672	83.99115	47.399673	89.010406	20.673861	7.938765	5.6801744	0	0	25.182302	371.5766	28.171394	24.717337	27.216984	0	0	48.077168	45.445873	299.93298	95.216072	34.435734	15.387257	8.1883268	0	24.663788	21
22	O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)([C@H](CC)C)C1=O)CCc1ccccc1)Cc1ccccc1	BACE_22	1	Train	8.3010302	643.83533	3.1847999	5	4	17	47	5	5	4	124.58	105.751	181.6313	82.794998	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	4	8	0	14	4	0	3	4	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	0	0	0	0	18.163601	22.893999	0	56.169601	6.3070002	0	5.2846999	11.2632	0	0.83579999	0	0	5.2483001	0	13.0185	0	0	0	0	0	4.4556999	0	18.7598	58.679401	8.2609997	0	0	0	0	0	0	0	0	0	0	4.5409002	2.8617001	0	4.0121002	1.5768	0	1.7616	2.8158	0	0.83579999	0	0	5.2483001	0	6.5093002	0	0	0	0	0	4.4556999	0	18.7598	19.559799	8.2609997	0	0	0	0	0	0	0	0	0	0	236	561	274	542	74	32.591469	1.8613862	2.0005767	0.17516528	8540	7.9000926	40.531857	27	3.2170467	0.19149606	51796.035	222.15707	276.06052	101	35667	54774	64.174736	14	36617	85930	363.40427	242	5706	303	56.759327	7.3130221	2.301693	1407	673	14.319149	2.1846991	28.153931	16.771231	12.702636	9.4833126	6.3854446	4.0183029	0.59901977	0.3354246	0.18680346	0.10776491	0.060240041	0.034941766	7761.6001	417.14169	5.7912641	1080	1.0062739	10	5.5555558	3.5694444	2.8994443	2.0077777	1.2653061	1.0200185	0.86523682	0.68094909	0.54770529	0.2	0.081699349	0.048235737	0.03865926	0.025414908	0.016221873	0.011860679	0.0098322369	0.0077380575	0.0060856147	0.4396621	47122	114.1088	222.15707	141.21779	0	0	25.5	33	125	0	0	0	0	92	0	0	0	0	0	0	0	0	0	0	0	7528.8213	7537.0337	7530.1694	9588.4043	10134.823	1.6626077	1.6607414	1.6623076	1.3069947	1.2368187	18	9	1	1.4750037	33.812981	22.661072	19.804771	16.368834	12.830084	8.775095	33.812981	22.661072	19.804771	16.368834	12.830084	8.519352	0.71942508	0.45322144	0.29124665	0.18600947	0.12103853	0.077448659	5.2297282	490.17526	39.7808	20.144896	16.262966	17.05064	0.57125127	0.3371641	0.18142229	0.099327058	105.75	0	0	1	3	0	0	0	0	0	47	50	23	23	4	4	1	1	42	-19	0.4893617	-1.6521739	0.17391305	886.61005	1.7809315	884.8291	100.64436	131.22208	130.67935	9.7519655	7.938765	5.0651884	0	0	0	501.30832	28.171394	60.594009	7.4839597	0	0	128.02078	38.272877	284.44812	254.67233	28.15395	7.9801702	24.148668	0	24.663788	22
23	s1ccnc1-c1cc(ccc1)C[C@H](NC(=O)[C@H](OC)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_23	1	Train	8.2596369	593.7998	3.1143	6	3	12	42	4	4	5	138.42	88.334	163.9319	73.876999	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	5	7	0	8	4	0	1	6	0	2	0	0	1	0	1	0	0	0	0	2	0	0	1	1	2	0	0	0	0	0	1	0	0	0	0	24.2596	21.564699	0	31.186199	6.1966	0	1.5734	16.0616	0	3.6293001	0	0	5.619	0	6.3169999	0	0	0	0	13.6029	0	0	18.6765	18.142099	18.631599	0	0	0	0	0	2.6241	0	0	0	0	4.8519001	3.0806999	0	3.8982999	1.5491	0	1.5734	2.6768999	0	1.8146	0	0	5.619	0	6.3169999	0	0	0	0	6.8014998	0	0	18.6765	18.142099	9.3157997	0	0	0	0	0	2.6241	0	0	0	0	226	493.44446	264	493.66666	64	30.106562	1.8947369	2.0479164	0.18225078	6402	7.4355402	37.120396	32	3.0217249	0.20312257	16831.451	190.57248	239.44707	90	27574	39701.668	48.714287	15	29055	59729.332	304.85715	211	3942	198	42.584404	5.894969	2.1149282	1228	569	13.547619	1.7811792	25.429935	15.053041	13.198152	7.9478149	5.9972034	4.0583754	0.60547465	0.32724002	0.19698733	0.098121174	0.057116222	0.031955712	5521.6523	436.30487	5.8968511	4200	0.98172009	11.5	4.6666665	3.1527777	2.6233332	1.4166666	1.4195918	0.88105869	0.76014107	0.65594137	0.51576573	0.25	0.071794875	0.049262151	0.039747473	0.020833334	0.021508968	0.012956745	0.011345389	0.009506396	0.0074748653	0.48695534	33787	102.22503	190.57248	129.57506	0	0	21.944445	45	106	31	0	0	0	42	40	0	0	0	0	0	0	0	0	0	0	5547.1606	5594.4653	5547.8667	6728.1357	6995.9468	1.4118485	1.4013648	1.4116687	1.1693879	1.1252245	17	9	0.8888889	1.2294667	30.260756	20.492682	19.959164	15.232099	12.022227	9.7663765	29.907202	20.038557	19.37586	14.550912	11.202855	8.6420622	0.71207625	0.43562081	0.28919193	0.17964089	0.11091936	0.070836581	4.9770632	432.42389	33.851601	15.866296	15.573553	12.788084	0.59226191	0.32929382	0.17104192	0.0966416	88.333336	0	1	1	3	0	0	0	0	0	42	46	24	26	5	3	0.60000002	1.6666666	49	-23	0.5714286	-1.9166666	0.125	765.76105	1.7809315	763.9801	97.665703	47.399673	133.07764	38.974442	9.895092	0	0	0	7.4070859	431.34143	38.175629	17.938335	25.662537	0	15.935058	56.657166	47.1716	322.86285	160.57014	32.548347	7.4070859	16.168497	0	24.663788	23
24	S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C	BACE_24	1	Train	8.1804562	849.98212	4.7680001	7	5	20	60	5	6	4	191.62	158.41901	223.4537	101.199	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	6	4	0	16	6	0	4	8	0	0	0	0	0	0	4	0	0	0	0	0	1	0	1	6	1	0	0	0	2	0	0	0	1	0	0	25.7749	7.6240001	0	54.2911	6.5388999	0	4.7263999	11.8437	0	0	0	0	0	0	23.2617	0	0	0	0	0	2.9393001	0	18.566	108.9949	9.5459003	0	0	0	34.945702	0	0	0	-3.0197001	0	0	4.2958002	1.906	0	3.3931999	1.0898	0	1.1816	1.4805	0	0	0	0	0	0	5.8154001	0	0	0	0	0	2.9393001	0	18.566	18.1658	9.5459003	0	0	0	17.472799	0	0	0	-3.0197001	0	0	302	876.02368	344	722.76923	93	39.588608	1.7603912	1.934425	0.1589333	17594	9.9401131	49.574348	34	3.5459979	0.18966566	9.6416851e+008	305.1955	381.14456	132.16667	72872	123312	102.14889	21	74687	212827.92	586.46667	386	12028	486	116.58249	7.0128212	5.6039672	2378	1144	19.066668	2.5355556	34.745335	20.080507	15.852528	10.260265	6.3881183	3.556848	0.57908893	0.31873822	0.18014236	0.097716808	0.051517081	0.028006677	16338.667	692.40979	7.6227875	1296	0.95621467	15.5	7.5555558	4.375	3.6888888	2.9444444	1.6530612	1.4253472	1.4268078	0.95124996	0.85970813	0.24603175	0.085858583	0.047043011	0.040096618	0.030355098	0.016366942	0.013705262	0.013089979	0.0083442982	0.0078155287	0.50089157	121497	147.1062	305.1955	187.72771	0	0	35.027779	86	311	40	124	0	0	247	59	190	0	0	0	28	0	4	0	0	0	14913.195	15094.62	14911.861	19816.25	20875.186	1.692059	1.6733038	1.6920842	1.2801265	1.2158039	25	13	0.92307693	1.4416037	44.397324	29.208836	28.198334	21.141941	15.941545	10.361712	44.147324	28.314497	26.787649	20.341078	15.519949	10.070191	0.73578876	0.44943646	0.30440509	0.19372454	0.12516089	0.079292849	6.1054292	664.15662	53.001495	25.911316	22.429104	22.888975	0.58928573	0.33015159	0.16135368	0.085409746	157.97223	0	0	0	4	0	0	0	0	0	60	63	24	24	4	4	1	1	44	-20	0.40000001	-1.6666666	0.16666667	1048.478	0	1048.478	112.01965	154.14862	195.22806	0	12.653861	16.044712	0	0	35.550434	522.83264	26.642733	78.532349	55.88744	33.175568	0	116.71715	64.186836	298.08005	283.9903	51.733955	0	39.531593	0	0	24
25	Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[C@H](OCC)C1	BACE_25	1	Train	8.1549015	560.69562	3.1078	4	3	13	40	4	4	3	95.480003	98.167999	150.8457	66.417	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	4	9	0	6	4	0	2	6	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	0	18.7668	25.719	0	19.6994	6.1543002	0	2.7821	9.5531998	0	0	0	0	5.2459998	0	6.0646	0	0	0	0	0	4.3186002	0	18.444099	36.949001	9.9334002	0	0	0	35.735001	0	0	0	0	0	0	4.6917	2.8577001	0	3.2832	1.5386	0	1.391	1.5922	0	0	0	0	5.2459998	0	6.0646	0	0	0	0	0	4.3186002	0	18.444099	18.474501	9.9334002	0	0	0	17.8675	0	0	0	0	0	0	198	539	227	480	62	26.75861	1.7910448	1.9522161	0.19331619	5547	7.1115384	35.578003	22	3.0547519	0.20376752	54386.531	176.25685	224.19066	88.5	22663	36477	46.950001	13	22620	57682	277.35001	187	3614	204	66.001671	6.5513873	2.3881888	1089	531	13.275	1.7887501	24.089914	14.443744	10.722241	7.3016047	5.5447226	3.17342	0.60224789	0.34389865	0.1881095	0.1028395	0.060931016	0.033759788	4924.1665	208.67928	5.3107042	216	1.031696	9.5	4	3.5	2.4088888	1.6666666	1.16	0.86284721	0.74401611	0.46375	0.44230178	0.22619048	0.070175439	0.056451611	0.037059829	0.024875622	0.017058823	0.012505032	0.010782843	0.0074798386	0.0078982459	0.46257952	28035	94.294739	176.25685	120.66043	0	0	23.25	20	69	0	52	0	0	45	0	74	0	0	0	0	0	4	0	0	0	4787.4165	4792.9399	4785.4541	6047.0674	6389.0762	1.9824579	1.9803318	1.982996	1.5916657	1.5115178	17	9	0.8888889	1.7129229	29.233475	19.1418	16.961731	13.220738	11.196916	7.4423003	29.233475	19.1418	16.961731	13.220738	11.196916	7.4423003	0.73083687	0.45575714	0.29757422	0.18620759	0.12304302	0.079173408	4.6621323	386.57574	34.373497	17.245323	13.821618	14.819551	0.5675	0.3276687	0.18427946	0.10102309	98.166664	0	0	0	3	0	0	0	0	0	40	42	18	18	3	3	1	1	33	-15	0.44999999	-1.6666666	0.16666667	767.87238	1.7809315	766.09149	101.55775	68.118484	104.15181	0	10.007607	11.360349	0	0	35.550434	437.12598	28.423664	35.876671	43.034393	0	0	20.611448	81.581955	337.80475	149.32233	22.982132	0	23.571255	0	24.663788	25
26	S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C[NH2+][C@H](C(=O)NCC(C)C)C)C(=O)N[C@H](C)c1ccc(F)cc1)C	BACE_26	1	Train	8.0969095	654.815	2.5710001	4	4	15	46	3	4	3	149.67	116.252	175.31371	80.053001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	6	3	0	12	4	0	3	6	0	0	0	0	1	0	3	0	0	0	0	0	1	0	0	5	0	0	0	0	1	0	0	0	1	0	0	26.204201	8.3285999	0	42.184502	6.7121	0	3.9439001	10.8609	0	0	0	0	5.1409998	0	17.7952	0	0	0	0	0	2.9926	0	0	87.950302	0	0	0	0	16.745501	0	0	0	-2.9043	0	0	4.3674002	2.7762001	0	3.5153999	1.678	0	1.3146	1.8102	0	0	0	0	5.1409998	0	5.9317002	0	0	0	0	0	2.9926	0	0	17.590099	0	0	0	0	16.745501	0	0	0	-2.9043	0	0	230	617.02368	260	514.76923	69	29.936663	1.7413249	1.9170681	0.18276723	8463	8.1768112	40.163048	26	3.3462799	0.20423873	4919889	210.58932	270.72806	99.666664	34514	56256.078	65.175804	16	34586	91158.922	367.95651	249	5472	286	73.042282	6.7458196	5.4497042	1501	733	15.934783	2.1606805	27.509802	15.924497	12.742025	7.9945745	4.8419209	2.9084806	0.59803915	0.33176035	0.19017948	0.10249455	0.053799119	0.029678375	7684	284.05298	6.2040582	216	0.99528104	12.5	6	2.875	2.6266665	2.1597223	1.4253061	1.0329862	0.93776768	0.68937498	0.67748189	0.26041666	0.089552239	0.041666668	0.03979798	0.029585237	0.018273154	0.013243412	0.012022663	0.0085108019	0.0087984661	0.5130688	48916	108.69377	210.58932	144.66362	0	0	26.277779	68	172	34	62	0	0	82	26	64	0	0	0	12	0	0	0	0	0	6966.585	7099.353	6966.2188	9179.1055	9628.8975	2.0445371	2.0083303	2.0445044	1.5627704	1.4904186	21	11	0.90909094	1.6855098	34.267933	22.527294	22.084816	16.206339	11.355958	7.9248986	34.017933	21.632957	20.674133	15.405476	10.934363	7.6333785	0.73952025	0.4506866	0.30856916	0.1975061	0.12149292	0.077891618	5.1381226	458.18835	40.86702	19.731968	17.792564	17.530146	0.59008801	0.31992367	0.14604104	0.084568769	115.80556	0	0	0	3	0	0	0	0	0	46	48	18	18	3	3	1	1	33	-15	0.39130434	-1.6666666	0.16666667	843.84119	1.7809315	842.0603	100.80457	103.19013	165.7449	0	10.007607	10.364537	0	0	17.775217	435.95425	1.7809315	60.594009	31.33322	33.175568	0	80.671432	71.561272	280.51968	188.88287	46.975361	0.31997105	15.382927	7.9801702	24.663788	26
27	Clc1cc2CC([NH+]=C(N[C@@H](C[C@H]3[C@H](SC=C3c3cn[nH]c3)CCC)C(=O)[O-])c2cc1)(C)C	BACE_27	1	Train	8.0969095	473.0307	1.6334	2	2	8	32	3	3	4	120.11	70.862	126.9552	55.389	1	1	1	1	1	0	1	1	0	1	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	1	0	1	0	0	0	1	0	3	4	1	5	3	0	3	4	0	1	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	1	0	1	0	0	0	1	0	15.0366	11.6751	3.9849999	17.836901	4.5367999	0	5.4415002	9.6576996	0	1.9987	0	0	0	0	6.2034998	4.6929998	0	0	0	5.8534999	0	0	0	0	0	0	15.7977	21.3039	0	3.4037001	0	0	0	8.1040001	0	5.0121999	2.9188001	3.9849999	3.5674	1.5123	0	1.8138	2.4144001	0	1.9987	0	0	0	0	6.2034998	4.6929998	0	0	0	5.8534999	0	0	0	0	0	0	15.7977	21.3039	0	3.4037001	0	0	0	8.1040001	0	172	374.04938	203	384.11111	50	22.769625	1.8731707	2.037148	0.20956659	2832	5.7096772	29.264101	25	2.6717658	0.20419715	1879.6489	133.71092	165.09378	68.333336	12167	17775	26.0625	12	12599	26397.814	177	122	1760	120	32.771416	5.2654934	2.766773	712	332	10.375	1.4140625	18.574503	11.031492	9.2436638	6.1479363	4.3949237	3.1152339	0.58045322	0.31518549	0.18124831	0.093150549	0.052950889	0.028580127	2386.5144	185.75703	4.5359101	875	0.94555646	8	4	2.5972223	2.258889	1.6183333	1.1339229	0.67102468	0.57017666	0.32657406	0.22823793	0.22857143	0.078431375	0.051944446	0.042620543	0.029424243	0.020248624	0.013157346	0.012958561	0.0081643518	0.0076079308	0.48552093	11674	76.887886	133.71092	102.28045	0	0	16.361111	35	48	22	0	38	0	2	12	0	18	0	0	0	11	0	0	0	0	2434.3867	2471.2996	2434.2185	2911.5293	3011.1948	1.7101123	1.6872518	1.7101341	1.4281281	1.3794179	13	7	0.85714287	1.4781637	23.733658	16.012789	15.607664	12.303736	9.8453169	8.6362343	22.880104	15.269989	14.648552	11.352715	8.9581289	6.8337641	0.71500325	0.43628541	0.2872265	0.17201084	0.10792926	0.069027916	4.0881062	304.8205	26.031229	11.34404	11.055537	9.2281027	0.58835566	0.33320466	0.1877441	0.1161953	71.361115	0	0	2	2	0	0	0	0	0	32	35	20	22	4	2	0.5	2	42	-20	0.625	-2	0.1	553.42596	30.381344	523.04462	81.960594	27.267641	104.25113	24.498634	7.361351	1.9169697	0	0	0	306.16962	43.075066	7.8613849	12.023616	11.530024	17.065081	41.662163	38.247776	263.44748	84.3097	10.035862	4.7845087	0	7.0513902	12.331894	27
28	O1C[C@]2(N=C1N)c1cc(ccc1Oc1c2cc(OCC(C)C)cc1)-c1cncnc1	BACE_28	1	Train	8.0969095	402.4458	3.5874	6	0	4	30	1	1	5	91.849998	64.418999	112.0818	52.533001	1	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	2	2	0	9	1	0	1	7	0	1	0	1	0	0	0	0	0	0	1	2	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	9.4266996	4.0682001	0	29.2848	2.1510999	0	1.1505001	13.4627	0	0.13699999	0	9.0703001	0	0	0	0	0	0	6.4520998	10.9396	0	0	0	0	24.554899	0	0	0	0	0	0	0	0	0	0	4.7133999	2.0341001	0	3.2539001	2.1510999	0	1.1505001	1.9232	0	0.13699999	0	9.0703001	0	0	0	0	0	0	6.4520998	5.4698	0	0	0	0	8.1850004	0	0	0	0	0	0	0	0	0	0	168	436	204	470	53	23.057306	2.0338984	2.1566949	0.20825513	2325	5.3448277	27.668488	27	2.8737667	0.20694125	116.64047	125.48418	150.53841	65	10312	16689	29.666666	11	10933	28023	155	104	1530	128	27.121511	2.7184224	2.0457854	687	312	10.4	1.72	16.831451	9.8824511	7.9019608	5.2488837	3.6853333	2.4473772	0.56104839	0.29066032	0.15803921	0.074984051	0.037993126	0.019579018	1621.5206	176.28413	2.8885858	6120	0.87198102	7	4	2.0347223	2.1700001	1.3336111	0.86371881	0.61724067	0.36207169	0.26313272	0.082542598	0.20588236	0.079999998	0.038390987	0.040943395	0.024696503	0.018376997	0.015431016	0.010057547	0.0097456565	0.004855447	0.44352445	9266	74.291008	125.48418	91.593452	0	0	15.5	36	76	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	1802.4166	1803.4897	1802.7532	2348.6516	2467.4634	1.7480891	1.7471111	1.74778	1.3669728	1.3065032	14	7	1	1.3551002	20.716969	14.54848	13.671479	11.518234	9.7207708	7.8787899	20.716969	14.54848	13.671479	11.518234	9.7207708	7.5523272	0.69056559	0.4278965	0.27342957	0.16454619	0.10021413	0.06293606	4.0109496	295.43787	21.82526	9.0944004	7.535778	6.6162548	0.58833331	0.33918661	0.19367476	0.12234026	64.416664	0	0	1	4	0	0	0	0	0	30	34	24	28	5	1	0.2	5	55	-27	0.80000001	-2.25	0.041666668	455.7149	0	455.7149	45.732044	45.658558	71.24173	50.847416	18.911983	28.459358	0	0	0	194.86383	29.003626	12.853045	28.590353	0	0	29.191444	43.449314	105.79472	158.79713	38.276245	0	9.7590303	0	0	28
29	Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]Cc2c(C1)cccc2	BACE_29	1	Train	8.0969095	661.80103	3.6480999	4	4	13	48	5	5	5	115.35	116.918	178.6571	81.202003	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	3	8	0	12	5	0	3	6	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	3	0	0	0	0	2	0	0	0	0	0	0	14.0948	21.307199	0	44.1889	7.4159999	0	4.8418002	11.8349	0	0.72689998	0	0	5.1141	0	12.6436	0	0	0	0	0	4.3000998	0	18.9223	58.228699	0	0	0	0	36.7113	0	0	0	0	0	0	4.6982999	2.6633999	0	3.6824	1.4832	0	1.6138999	1.9725	0	0.72689998	0	0	5.1141	0	6.3218002	0	0	0	0	0	4.3000998	0	18.9223	19.409599	0	0	0	0	18.3557	0	0	0	0	0	0	252	645	295	598	78	33.807865	1.8640777	2.0224922	0.17198522	8475	7.513298	40.721008	33	2.9847541	0.17644627	172094.14	236.51308	280.66782	105	36047	57989	58.963543	17	37635	96626	353.125	235	5670	248	78.666397	7.410799	2.4114933	1321	621	12.9375	1.7005209	27.924259	16.911266	13.813892	9.620944	7.2839842	4.5593786	0.5817554	0.32521665	0.18667422	0.1012731	0.059219383	0.034025215	7385.5713	513.47601	4.9464421	6300	0.97565001	12	5.5555558	4.4791665	3.125	2.4211111	1.3265306	1.3759212	0.91511559	0.90001541	0.69299251	0.23076923	0.075075075	0.057425212	0.038580246	0.028822752	0.015247478	0.014332512	0.0089717219	0.0091838306	0.0068613123	0.47840807	43851	121.22062	236.51308	143.43338	0	0	26.5	33	84	0	70	0	0	42	0	80	0	0	0	0	0	4	0	0	0	7525.7441	7534.3174	7523.563	9299.1836	9800.3418	1.525456	1.5237542	1.5257142	1.2359649	1.1744047	16	8	1	1.3626742	34.42371	22.935198	21.523869	16.781246	14.431556	9.6996059	34.42371	22.935198	21.523869	16.781246	14.431556	9.4438639	0.71716064	0.4410615	0.2908631	0.1766447	0.11732972	0.073208243	5.1999874	531.43921	39.098038	18.08087	15.577181	14.727636	0.58506119	0.33048964	0.18738343	0.10354388	116.91666	0	0	1	4	0	0	0	0	0	48	52	27	29	5	3	0.60000002	1.6666666	55	-26	0.5625	-1.925926	0.11111111	846.36505	1.7809315	844.58411	86.25869	114.06207	130.67935	0	10.58502	11.360349	0	0	35.550434	457.86914	18.41943	60.594009	43.034393	0	0	97.831429	45.368492	305.80869	184.85806	33.657936	7.9801702	24.148668	0	24.663788	29
30	s1c2OC(C[C@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc3ccccc3)c2cc1CC(C)(C)C)(C)C	BACE_30	1	Train	8.0705814	459.66449	2.9308	3	3	9	32	3	3	3	103.41	67.667	128.53439	58.091	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	6	4	0	6	3	0	1	4	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	29.8151	12.1563	0	24.285	5.3199	0	1.5387	12.0226	0	3.6601	0	0	5.5345998	0	5.9931998	0	0	0	0	0	0	0	17.821699	16.433701	9.7903996	0	0	0	0	0	3.4391	0	0	0	0	4.9692001	3.0390999	0	4.0475001	1.7733001	0	1.5387	3.0057001	0	1.8301001	0	0	5.5345998	0	5.9931998	0	0	0	0	0	0	0	17.821699	16.433701	9.7903996	0	0	0	0	0	3.4391	0	0	0	0	168	337.44446	190	330.33334	45	21.265547	1.7614679	1.9436125	0.21685115	3124	6.2983871	29.836584	23	2.8866982	0.22860627	22971.514	127.91745	168.16145	68	12992	18230.334	33.140625	12	13073	25342.666	195.25	139	1800	130	29.291988	5.0113206	1.985005	790	380	11.875	1.5859375	20.273888	11.558077	10.900812	5.7741561	4.2927513	2.789515	0.63355899	0.33994344	0.21801625	0.10310993	0.05880481	0.032436222	2716.2012	143.02939	5.3353877	174	1.0198303	10.5	3.1111112	2.9444444	2.1416667	1.5461111	0.837551	0.89416808	0.39910871	0.41312498	0.30293643	0.30882353	0.062222224	0.065432101	0.044618055	0.032210648	0.018612245	0.019438436	0.0097343586	0.012150735	0.0079720113	0.57324231	14419	73.390976	127.91745	96.35997	0	0	16.944445	4	26	12	0	0	0	22	19	0	0	0	0	0	0	0	0	0	0	2715.4465	2751.071	2715.79	3317.4595	3444.0078	1.824878	1.8000184	1.8246409	1.4901838	1.4352354	15	8	0.875	1.5885935	23.871851	15.324683	16.211407	10.612782	9.3296719	7.1871734	23.518297	14.916435	15.542691	9.9156952	8.4367666	5.9970441	0.73494679	0.43871868	0.31085381	0.17706598	0.11557214	0.074037582	4.1310983	284.42145	27.093573	11.490197	13.255585	9.7284527	0.59631699	0.29413337	0.16186947	0.098627806	67.666664	0	0	1	2	0	0	0	0	0	32	34	15	16	3	2	0.66666669	1.5	30	-14	0.46875	-1.8666667	0.13333334	634.66779	1.7809315	632.88684	91.254509	55.979671	68.80648	9.7519655	5.29251	0	1.4449441	0	3.8638773	398.2738	28.171394	24.717337	0	0	15.935058	73.817162	32.902988	290.45605	95.216072	32.619434	7.9801702	8.1883268	0	24.663788	30
31	S(CC[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)C(=O)N[C@H]([C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)[NH2+]CCCC)CC(C)C)C	BACE_31	1	Train	8	684.95038	0.7317	8	6	21	47	7	7	1	212.67999	116.665	182.2298	73.684998	1	1	0	0	1	0	1	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	9	9	0	0	10	0	6	0	0	0	0	0	1	0	4	0	0	0	0	0	0	0	1	6	0	0	0	0	0	1	0	0	0	0	0	44.257198	25.717899	0	0	16.1304	0	10.5644	0	0	0	0	0	4.8014998	0	25.5851	0	0	0	0	0	0	0	19.684299	115.0529	0	0	0	0	0	3.6259	0	0	0	0	0	4.9175	2.8575001	0	0	1.613	0	1.7607	0	0	0	0	0	4.8014998	0	6.3962998	0	0	0	0	0	0	0	19.684299	19.175501	0	0	0	0	0	3.6259	0	0	0	0	0	220	545.44446	246	469	68	27.975004	1.6300578	1.813417	0.18906665	8893	8.2266417	40.697124	19	3.411967	0.20218745	4.2032365e+008	216.38461	277.97815	103.5	34338	52064	65.778183	16	32570	74241.336	378.42554	259	5613	328	85.943161	6.725287	2.5575566	1477	759	16.148935	2.5414214	30.019766	17.255579	14.156799	8.4873409	5.6981492	3.9385924	0.63871843	0.36713997	0.22471111	0.11626494	0.065495968	0.037156533	8695.5996	0	7.2956076	5	1.1014199	12	5.3333335	3.9722223	3.575	2.1044445	1.4693878	1.6919643	0.83449072	0.66938269	0.63851237	0.25531915	0.084656082	0.058415033	0.044687498	0.023914142	0.017085904	0.019226868	0.0095918477	0.009169626	0.0087467451	0.52206618	52217	109.27301	216.38461	144.23763	0	0	28.194445	78	257	41	0	0	0	186	64	0	0	0	0	0	0	0	0	0	0	8139.7144	8224.0811	8141.1021	10408.002	10955.328	3.4456463	3.4158161	3.4450612	2.7073159	2.5725508	21	11	0.90909094	3.1697428	36.197758	22.615807	20.521189	14.031321	10.871595	8.9678736	35.844208	22.012253	20.094414	13.752481	10.638439	8.3917713	0.76264268	0.46834582	0.31895894	0.18839015	0.1222809	0.083086841	4.9567943	457.48544	45.521053	23.87417	19.624195	23.122923	0.5690223	0.30612731	0.1653363	0.099352039	116.66666	0	0	1	0	0	0	0	0	0	47	47	5	5	1	1	1	1	9	-4	0.10638298	-1.6	0.2	1018.0228	1.5232329	1016.4995	154.88794	22.580559	220.52643	0	0	0	0	0	0	620.02783	16.638498	97.993912	38.275341	17.368519	0	76.589432	25.401773	552.76996	73.826874	46.405483	7.9801702	32.128838	0	32.643959	31
32	s1cc(cc1)C[C@H](NC(=O)c1cc(nc(NC[C@H]2C[C@@H]2C)c1)N(S(=O)(=O)C)C)[C@@H]([NH3+])CCCC	BACE_32	1	Train	7.9586072	508.72021	2.1794	3	3	13	34	4	5	3	155.66	77.417	137.0377	60.269001	1	1	0	1	1	0	1	1	0	0	1	0	0	0	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	1	0	1	0	0	4	6	0	5	4	0	1	4	0	0	1	0	0	0	2	0	0	0	0	1	1	0	0	3	0	0	0	0	0	0	1	0	1	0	0	17.174801	18.887501	0	18.7715	8.8670998	0	1.3874	8.7525997	0	0	9.0339003	0	0	0	12.4262	0	0	0	0	6.8713002	3.0141001	0	0	50.708099	0	0	0	0	0	0	2.8877001	0	-2.7316999	0	0	4.2937002	3.1479001	0	3.7543001	2.2168	0	1.3874	2.1881001	0	0	9.0339003	0	0	0	6.2131	0	0	0	0	6.8713002	3.0141001	0	0	16.9027	0	0	0	0	0	0	2.8877001	0	-2.7316999	0	0	174	383.46811	200	319.76923	47	22.769625	1.7816594	1.9536411	0.20956659	3603	6.4224601	31.277122	22	2.8775973	0.21617554	19878.117	138.37219	181.38417	72.166664	14952	20914.385	37.35294	12	15054	29017.77	211.94118	144	2310	154	43.607662	6.3903418	5.21311	829	400	11.764706	1.6297578	20.880426	12.606027	10.238789	6.7987328	4.0946774	3.0423539	0.6141302	0.35016742	0.20076056	0.11331221	0.060215846	0.035376206	3258.1667	161.75874	4.6694221	90	1.0505023	9	4.5555558	2.2569444	1.9283333	1.5419445	1.0343311	0.66581631	0.6785478	0.50625771	0.27670646	0.25	0.09490741	0.048020095	0.039353739	0.027534721	0.018146159	0.012329932	0.013304859	0.010547035	0.0069176611	0.51414394	16509	77.311478	138.37219	114.15212	0	0	18.472221	50	80	65	0	0	0	16	39	0	0	0	11	0	0	0	0	0	0	2931.4004	3036.678	2931.8232	3842.9819	3962.9397	2.0267808	1.9621911	2.0264754	1.5477098	1.4957306	15	8	0.875	1.6466396	25.483658	17.473074	17.185745	12.715375	8.5403376	7.5194306	24.880104	16.078737	15.277171	10.94243	7.8433113	5.9954009	0.73176777	0.44663158	0.29955238	0.19197246	0.11534281	0.075891152	4.3344517	305.62646	29.554419	15.421075	15.125	13.404733	0.5880602	0.32892898	0.15941502	0.092957869	76.972221	1	0	1	1	0	0	0	0	0	34	36	14	14	3	3	1	1	25	-11	0.41176471	-1.5714285	0.21428572	650.86121	7.0614104	643.7998	81.809731	25.970152	154.23772	14.757373	5.0038033	0	0	0	14.052523	355.02991	7.0614104	24.717337	16.22077	49.730488	-0.61986178	25.06081	53.39267	310.47949	85.171516	34.959415	0	7.6914635	0	36.995682	32
33	Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1	BACE_33	1	Train	7.9586072	611.69922	2.9408	5	4	16	44	2	2	3	138.57001	114.503	162.6893	74.211998	1	1	0	1	1	0	1	1	0	0	0	1	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	3	7	0	10	2	0	3	8	0	0	0	1	1	0	1	0	0	0	0	0	1	0	1	3	1	0	0	0	2	0	0	0	0	0	0	13.2096	17.971001	0	32.535	1.6628	0	2.5051	11.8444	0	0	0	9.0971003	4.8469	0	5.6746998	0	0	0	0	0	4.0819001	0	17.6203	51.964298	8.0037003	0	0	0	35.231998	0	0	0	0	0	0	4.4032001	2.5673001	0	3.2535	0.83139998	0	0.83499998	1.4806	0	0	0	9.0971003	4.8469	0	5.6746998	0	0	0	0	0	4.0819001	0	17.6203	17.3214	8.0037003	0	0	0	17.615999	0	0	0	0	0	0	216	641	246	572	67	29.243515	1.7837838	1.9437622	0.18492056	7443	7.8678646	38.691471	23	3.2435236	0.20506719	441546.91	198.22119	255.31679	98	30402	52369	59.227272	14	30480	89500	338.31818	227	4898	268	77.298378	6.5488777	2.4812999	1323	646	14.681818	2.0743802	25.316	14.667437	10.664643	7.0821891	4.9638963	2.9247272	0.57536364	0.31885731	0.17201038	0.093186699	0.052807406	0.029542699	6730.8335	259.87958	5.9183478	216	0.95657194	10.5	4.4444447	3.375	2.5288889	1.8958334	1.2228571	0.89930558	0.92113882	0.465	0.44658706	0.22826087	0.071684591	0.050373133	0.037189543	0.026701879	0.016751468	0.012490354	0.012618341	0.0064583332	0.0067664706	0.4625285	41355	103.40071	198.22119	133.14252	0	0	26	42	136	0	76	0	0	90	0	104	0	0	0	0	0	4	0	0	0	6290.1133	6297.7905	6288.1567	7985.2749	8452.2881	1.9813128	1.9790351	1.981704	1.5788597	1.4957352	19	10	0.89999998	1.6799921	32.22504	21.035646	18.635246	14.502213	11.654691	7.9696097	32.22504	21.035646	18.635246	14.502213	11.654691	7.9696097	0.73238724	0.45729667	0.30056849	0.19081859	0.12398607	0.080501109	5.0060258	431.76205	38.331493	19.642969	16.031528	17.112371	0.56958872	0.32706812	0.17409675	0.097276904	114.5	0	0	0	3	0	0	0	0	0	44	46	18	18	3	3	1	1	33	-15	0.40909091	-1.6666666	0.16666667	793.57068	1.7809315	791.78979	95.632439	102.43847	139.84911	9.7519655	12.365154	16.425537	0	0	35.550434	381.55762	28.171394	66.668053	43.034393	0	0	37.771442	75.769287	230.7968	200.34628	55.086552	0	31.262718	0	24.663788	33
34	O=C(NCC1CCCCC1)[C@@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CCC	BACE_34	1	Train	7.9586072	443.6236	7.0788999	2	2	8	33	1	1	4	68.010002	66.001999	137.3194	61.431	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	9	0	8	2	0	1	5	2	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	9.4671001	29.965799	0	31.143499	4.6332998	0	2.1306	12.8445	4.6592999	0	0	10.3793	0	0	6.5254002	0	0	0	0	6.8747001	0	0	0	18.6752	0	0	0	0	0	0	0	0	0	0	0	4.7335	3.3295	0	3.8929	2.3167	0	2.1306	2.5689001	2.3297	0	0	10.3793	0	0	6.5254002	0	0	0	0	6.8747001	0	0	0	18.6752	0	0	0	0	0	0	0	0	0	0	0	170	342	198	372	52	24.15592	1.9603961	2.0792298	0.2034643	3492	6.6136365	30.877045	22	3.0947366	0.23509274	270.19992	133.36546	176.02164	68.5	15090	20769	37.338844	10	15846	29461	211.63637	149	2067	159	23.968607	6.0593381	1.5040913	929	431	13.060606	2.0091827	20.070276	12.576878	9.694046	7.1471939	5.1832948	2.8360591	0.60819018	0.34935769	0.19783768	0.1116749	0.063991293	0.033365402	2829.9524	213.87965	5.3120508	1260	1.0480732	6	3.7777779	1.875	1.9111111	1.1805556	0.79020405	0.5295139	0.42680776	0.30812499	0.22701764	0.16666667	0.077097505	0.036057692	0.040661938	0.024594907	0.016812852	0.012034407	0.010409946	0.0081085525	0.0068793227	0.39244446	17154	76.401611	133.36546	98.004669	0	0	16.25	14	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2912.762	2914.1643	2912.9785	3241.2412	3330.5789	1.5771687	1.5764135	1.5770526	1.4208959	1.3840805	17	9	0.8888889	1.3047651	23.208532	16.046045	14.070782	11.873214	9.6202822	6.5469074	23.208532	16.046045	14.070782	11.873214	9.6202822	6.5469074	0.70328885	0.44572347	0.28715882	0.18551897	0.11876892	0.077022441	4.4040327	299.83826	26.074074	12.807997	10.650887	10.119899	0.57218617	0.33620104	0.18031526	0.1018083	66	0	0	0	4	0	0	0	0	0	33	36	22	23	4	3	0.75	1.3333334	43	-20	0.66666669	-1.8181819	0.13636364	606.21521	0	606.21521	65.777603	81.493027	65.467857	0	11.161491	0	4.2982249	0	7.0262613	370.99075	0	37.570381	9.4417677	0	0	71.003159	61.071251	291.61914	90.395477	37.133846	0	7.9801702	0	0	34
35	S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)-c1oc(nn1)[C@]([NH3+])(Cc1ccccc1)C)C	BACE_35	1	Train	7.9208188	552.6402	2.2669001	5	2	9	39	2	3	4	141.42	98.002998	146.07629	68.625	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	1	1	0	0	1	0	1	0	0	1	0	0	0	1	0	0	4	1	0	12	1	0	1	8	0	1	1	0	0	0	1	0	0	0	0	2	1	0	0	3	0	1	0	0	1	0	0	0	1	0	0	15.7022	2.4267001	0	40.369701	1.0541	0	0.81470001	13.1366	0	0.79360002	8.2020998	0	0	0	5.2687998	0	0	0	0	11.9222	2.8522	0	0	48.996201	0	8.3732004	0	0	16.3549	0	0	0	-2.8941	0	0	3.9256001	2.4267001	0	3.3641	1.0541	0	0.81470001	1.6421	0	0.79360002	8.2020998	0	0	0	5.2687998	0	0	0	0	5.9611001	2.8522	0	0	16.3321	0	8.3732004	0	0	16.3549	0	0	0	-2.8941	0	0	208	573.02368	242	509.76923	62	26.640825	1.8	1.9800025	0.19374306	5311	7.1673412	35.130203	29	3.2380054	0.21352623	107067.23	171.71271	217.79297	84.666664	22463	37577.23	49.086128	15	23197	64443.383	272.35898	187	3329	216	57.896862	6.2503371	5.3448219	1175	555	14.230769	2.106509	22.479473	12.899536	10.618241	6.8253622	4.1566801	2.3681364	0.5763967	0.3071318	0.17126197	0.089807399	0.04670427	0.022770543	4428	285.02756	5.1813092	1080	0.92139542	11.5	5.7777777	2.6527777	2.7716665	2.0347223	1.1894784	0.98097366	0.82919973	0.51594132	0.40333027	0.27380952	0.093189962	0.04278674	0.046194445	0.033356104	0.018299669	0.016349562	0.014807139	0.009213238	0.0076100049	0.54800636	27690	93.98336	171.71271	124.35155	0	0	21.777779	54	115	29	57	0	0	36	14	46	0	0	0	12	0	0	0	0	0	4042.7861	4150.2046	4042.0884	5370.0107	5572.1138	1.8315732	1.7878482	1.8316902	1.384555	1.3329148	19	10	0.89999998	1.3942734	28.621668	19.224693	19.729748	14.888597	10.652863	7.6785951	28.371668	18.330355	18.319065	14.087732	10.231268	7.0009918	0.72747868	0.43643704	0.29546878	0.1853649	0.11495806	0.070717089	4.6670485	385.25241	32.35701	13.821446	13.093004	11.467196	0.60341883	0.33542818	0.15916216	0.09073671	97.555557	0	0	1	3	0	0	0	0	0	39	42	23	23	4	4	1	1	42	-19	0.58974361	-1.6521739	0.17391305	641.39825	7.0614104	634.33685	59.474869	97.65374	144.25447	8.7615385	9.6063852	10.364537	0	0	17.775217	293.50751	15.822949	17.938335	24.554218	33.175568	23.060047	60.059982	58.498222	189.51018	148.94417	15.946196	-5.5363908	14.715326	7.7137904	36.995682	35
36	O(C)c1c(cc(cc1C)[C@@]1([NH+]=C(N)C(=N1)C)c1cc(ccc1)-c1cncnc1)C	BACE_36	1	Train	7.9208188	386.4696	1.5707999	4	0	4	29	1	1	4	87.360001	58.752998	112.4211	53.414001	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	4	0	0	9	0	0	2	7	0	1	0	1	0	0	0	0	0	0	1	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	17.052999	0	0	32.590401	0	0	5.0093999	17.617599	0	0.94019997	0	10.1892	0	0	0	0	0	0	7.4797001	11.2603	0	0	0	0	8.3352003	0	0	0	0	0	0	0	0	0	0	4.2632999	0	0	3.6212001	0	0	2.5046999	2.5167999	0	0.94019997	0	10.1892	0	0	0	0	0	0	7.4797001	5.6301999	0	0	0	0	8.3352003	0	0	0	0	0	0	0	0	0	0	158	381	192	420	52	20.977865	1.9016393	2.061378	0.21833299	2076	5.1133003	26.741201	24	2.6857839	0.20249541	768.75354	119.08115	143.34073	61.5	8985	14355	24.879906	11	9275	23298	143.17241	94	1426	113	20.01223	2.2399478	2.0539627	612	285	9.8275862	1.3626635	17.023392	9.4344749	7.2975473	5.2972522	3.8064842	2.21808	0.58701348	0.29482734	0.15526697	0.080261402	0.044782169	0.021961188	1588.9333	135.86009	3.2696791	1080	0.88448203	7	4.6666665	2.8263888	1.9755555	1.5075001	1.0801361	0.58078229	0.40995055	0.22156635	0.11968166	0.21875	0.099290781	0.054353632	0.038736384	0.029558824	0.022502834	0.013506565	0.012422744	0.0092319315	0.00854869	0.49835369	7797	70.514816	119.08115	86.814987	0	0	14.75	55	42	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1596.5476	1597.4268	1596.7195	1864.7548	1931.4167	2.0095966	2.0085444	2.0094011	1.7520095	1.6983147	13	7	0.85714287	1.5508627	20.595648	13.941526	12.812677	11.278618	9.3131351	6.4501076	20.595648	13.941526	12.812677	11.278618	9.3131351	6.1943645	0.71019471	0.4356727	0.27261016	0.17088816	0.1095663	0.064524636	3.8081846	274.56403	22.203125	9.2403803	7	7.074666	0.59010673	0.36596537	0.20203325	0.11207357	61.25	0	0	1	3	0	0	0	0	0	29	32	23	23	4	4	1	1	42	-19	0.79310346	-1.6521739	0.17391305	474.3537	5.2446146	469.10907	60.853355	56.493267	90.625015	27.786337	24.204493	18.328981	0	0	0	196.06224	9.7519655	0	41.443398	5.2446146	0	17.159994	71.630882	135.11073	129.32727	49.110954	0	0	7.0513902	8.5224733	36
37	Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@]1(CCc2n[nH]cc2C1)c1cc(ccc1)C(C)(C)C	BACE_37	1	Train	7.9208188	511.6265	2.8645	3	4	9	37	3	3	4	94.620003	89.001999	139.8804	63.689999	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	1	0	0	0	1	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	4	5	0	8	2	0	1	7	0	2	0	0	1	0	1	1	0	0	0	1	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	19.3153	13.8567	0	30.2582	2.29	0	1.3191	15.1809	0	3.5088999	0	0	5.5293999	0	5.7631001	5.1536999	0	0	0	6.6423001	0	0	17.994101	16.4835	0	0	0	0	34.800098	0	0	0	0	0	0	4.8288002	2.7713001	0	3.7823	1.145	0	1.3191	2.1687	0	1.7544	0	0	5.5293999	0	5.7631001	5.1536999	0	0	0	6.6423001	0	0	17.994101	16.4835	0	0	0	0	17.400101	0	0	0	0	0	0	198	499	231	472	59	25.542213	1.8196721	1.9943738	0.1978658	4333	6.5060062	33.193756	28	2.8069167	0.2014	21356.088	162.40836	201.20509	81	18363	30251	38.102264	14	18911	50455	234.21622	161	2709	149	50.466694	5.7783947	2.3533034	899	424	11.459459	1.5573411	21.944992	12.821465	11.316905	7.4074469	5.224905	3.4256296	0.59310788	0.32053661	0.19181195	0.10147187	0.057416536	0.032015231	3750.0229	253.93857	5.2746882	1044	0.96160984	11.5	4.8888888	3.1319444	2.2705555	1.9027778	1.1429932	1.0147393	0.74651992	0.48033178	0.3772023	0.28749999	0.082862526	0.053083804	0.038483992	0.031193078	0.01758451	0.016366761	0.012441998	0.0090628639	0.008025581	0.54857951	20158	89.805313	162.40836	109.36478	0	0	20.5	33	52	0	80	0	0	5	0	30	0	0	0	0	0	4	0	0	0	3758.7585	3762.78	3756.6912	4516.0718	4737.4751	1.6721532	1.6705215	1.672738	1.4036006	1.3424311	14	7	1	1.4602127	26.794317	17.448147	17.407478	12.851895	10.374008	7.6354256	26.794317	17.448147	17.407478	12.851895	10.374008	7.2493429	0.72417074	0.43620366	0.29504201	0.17605336	0.1140001	0.07107199	4.4416614	366.10059	29.855125	12.592795	11.881129	10.161067	0.59821963	0.32694969	0.17106703	0.098156497	89	0	0	1	3	0	0	0	0	0	37	40	21	22	4	3	0.75	1.3333334	41	-19	0.56756759	-1.8095238	0.14285715	658.81659	23.105251	635.7113	70.323097	46.453693	108.99591	32.246216	10.58502	11.360349	4.988153	0	35.550434	338.31369	18.41943	32.578724	35.550434	11.530024	0	56.657166	34.459007	271.4938	123.95773	23.302103	18.016033	8.1883268	0	24.663788	37
38	Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)C	BACE_38	1	Train	7.9208188	421.3483	2.9528999	5	1	4	30	2	2	3	113.39	94.501999	96.6605	43.286999	1	1	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	1	0	6	1	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	4	0	0	0	0	0	0	3.5102	0.79210001	0	14.7718	-1.2191	2.4969001	0.41100001	4.0071001	0	-4.7049999	0	8.4412003	0	0	4.1201	0	9.8577003	0	5.7207999	4.9938998	0	0	0	14.5908	6.3922	0	0	0	64.414803	0	0	0	0	0	0	3.5102	0.79210001	0	2.4619999	-1.2191	2.4969001	0.20550001	0.80140001	0	-2.3525	0	8.4412003	0	0	4.1201	0	9.8577003	0	5.7207999	4.9938998	0	0	0	14.5908	6.3922	0	0	0	16.103701	0	0	0	0	0	0	160	596	187	513	50	19.879253	1.7475728	1.9399104	0.22428486	2561	5.8873563	28.159336	23	2.9395723	0.23087718	13177.748	119.45737	153.58246	70.5	10689	22589	28.666666	12	10730	47276	170.73334	121	1492	150	68.538376	6.5060334	5.9668841	737	354	11.8	1.76	15.495904	8.5790501	6.7687926	4.4976034	3.0215616	1.6894652	0.51653016	0.26809531	0.14101651	0.076230571	0.040287487	0.020603234	2066	115.81469	4.7302198	216	0.80428594	10	4.6666665	2.8125	2.5555556	1.4166666	0.87591833	0.6076389	0.38170823	0.25437498	0.25997347	0.3125	0.097222224	0.056249999	0.053240739	0.030141843	0.022459446	0.015990498	0.012723608	0.0094212964	0.010832228	0.60994965	11367	70.016045	119.45737	90.479408	0	0	19.25	72	63	0	167	0	0	9	0	52	0	0	0	0	0	27	0	0	0	2045.5536	2049.6763	2041.8636	2720.0725	2926.9204	2.0182512	2.0147467	2.0208681	1.5511762	1.4518782	15	8	0.875	1.6172062	22.104084	14.014006	14.130996	10.617315	8.5354109	5.9914107	22.104084	14.014006	14.130996	10.617315	8.5354109	5.9914107	0.73680276	0.43793768	0.29439574	0.1799545	0.11380547	0.073065981	3.8884883	267.6839	24.407978	9.7192307	8.3311653	7.9075584	0.60416669	0.34070653	0.17037241	0.10003816	94.5	0	0	0	3	0	0	0	0	0	30	32	18	18	3	3	1	1	33	-15	0.60000002	-1.6666666	0.16666667	436.56979	0	436.56979	35.110348	37.363598	93.388649	20.673861	86.158287	10.364537	4.6994457	0	17.775217	131.03586	9.7519655	30.791382	43.445107	72.33786	0	0	53.205711	77.489082	71.461342	57.934544	0.98091304	9.7590303	7.6914635	1.7213943	38
39	O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1	BACE_39	1	Train	7.8860564	564.73871	1.9744	4	5	13	41	3	3	4	127.38	92.000999	159.68539	69.810997	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	2	11	0	8	4	0	3	4	0	0	0	0	1	0	3	0	0	0	0	0	1	0	1	3	0	0	0	0	0	0	0	0	0	0	0	9.5742998	32.226299	0	31.366899	6.6216002	0	4.8641	9.8209	0	0	0	0	5.1623998	0	18.846001	0	0	0	0	0	3.6572001	0	18.2952	53.837502	0	0	0	0	0	0	0	0	0	0	0	4.7872	2.9296999	0	3.9209001	1.6554	0	1.6214	2.4552	0	0	0	0	5.1623998	0	6.2820001	0	0	0	0	0	3.6572001	0	18.2952	17.945801	0	0	0	0	0	0	0	0	0	0	0	206	481	236	470	60	29.125732	1.9069767	2.0347719	0.18529409	6266	7.6414633	36.780182	24	3.2084513	0.21513592	3029.5188	179.20833	233.77266	88.5	26599	39436	52.040451	12	27699	60202	305.65854	205	4127	246	50.071468	6.5948262	2.2216051	1243	585	14.268292	2.1415825	24.402901	15.195798	11.388449	8.1215935	5.4066291	3.2592137	0.59519267	0.34535903	0.19302456	0.10975125	0.062145162	0.03360014	5653	346.74167	6.3167725	1080	1.0360771	8	4.2222223	2.3125	2.2055554	1.5830556	1.0236281	0.69015729	0.66616279	0.43687499	0.32170388	0.18181819	0.071563087	0.038541667	0.037382297	0.023985691	0.015053354	0.010954878	0.011102713	0.0070463708	0.0053617316	0.39744824	34254	96.08802	179.20833	123.57404	0	0	22.25	70	131	0	0	0	0	51	0	0	0	0	0	0	0	0	0	0	0	5423	5429.7241	5424.0508	7018.0679	7449.8516	1.5543792	1.5524625	1.5540814	1.2060376	1.1371976	18	9	1	1.346508	29.19166	19.833738	17.415752	14.231368	10.703799	7.5515318	29.19166	19.833738	17.415752	14.231368	10.703799	7.1654491	0.71199167	0.4507668	0.29518226	0.19231579	0.12303218	0.077885315	4.9832234	396.33676	33.884296	17.477736	16.044445	14.44441	0.5708769	0.32886979	0.17145823	0.096887887	92	0	0	1	3	0	0	0	0	0	41	44	23	23	4	4	1	1	42	-19	0.56097561	-1.6521739	0.17391305	776.90936	1.7809315	775.12848	93.317474	85.278481	147.20552	0	5.0038033	9.3687267	0	0	0	436.73538	18.41943	67.373009	7.2262611	0	0	66.553795	62.665752	330.37036	118.96958	48.507313	0.31997105	23.859961	7.9801702	24.663788	39
40	Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C(F)(F)F)[C@@H]1F)N)C	BACE_40	1	Train	7.8860564	439.33881	3.3197999	5	1	4	31	3	3	3	113.39	102.335	96.065498	43.195999	1	0	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	0	6	2	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	5	0	0	0	0	0	0	3.0287001	0	0	13.8812	-3.9008	2.4507999	-0.020099999	2.8501999	0	-6.0335002	0	8.2256002	0	0	3.9614999	0	9.8178997	0	5.2392998	4.9159999	0	0	0	14.4947	5.9108	0	0	0	81.6231	0	0	0	0	0	0	3.0287001	0	0	2.3134999	-1.9504	2.4507999	-0.0101	0.56999999	0	-3.0167999	0	8.2256002	0	0	3.9614999	0	9.8178997	0	5.2392998	4.9159999	0	0	0	14.4947	5.9108	0	0	0	16.3246	0	0	0	0	0	0	166	650	197	541	55	20.284718	1.7222222	1.9238834	0.22203197	2734	5.87957	28.806864	24	2.9456589	0.2228065	43373.656	126.82362	159.70694	74	11370	24700	29.3923	13	11375	52981	176.3871	124	1624	160	80.886749	6.864327	6.3702407	762	367	11.83871	1.735692	15.744112	8.6574745	6.772059	4.610312	3.0233731	1.6638153	0.50787461	0.26234773	0.13544118	0.072036125	0.036870401	0.018694554	2213.6667	120.21204	4.7021937	216	0.78704315	10	5.3333335	3.375	2.9066665	1.5	0.91591835	0.6388889	0.43109095	0.294375	0.26823792	0.30303031	0.10666667	0.061363637	0.053827159	0.029411765	0.022339473	0.016381767	0.013471592	0.010150862	0.010316843	0.61664325	12101	73.688988	126.82362	93.970779	0	0	20.5	72	63	0	203	0	0	9	0	63	0	0	0	0	0	44	0	0	0	2185.9644	2190.825	2181.1152	2939.7859	3175.8896	2.0778491	2.0739014	2.0812671	1.5843438	1.4786209	15	8	0.875	1.6685064	22.974327	14.451563	14.476905	11.33081	9.1359453	6.3595786	22.974327	14.451563	14.476905	11.33081	9.1359453	6.3595786	0.74110734	0.43792614	0.28953812	0.1770439	0.11141397	0.071455941	3.896194	284.58865	25.331141	9.9076052	7.6193581	8.0958366	0.60643882	0.35313374	0.18019962	0.10187115	102.33334	0	0	0	3	0	0	0	0	0	31	33	18	18	3	3	1	1	33	-15	0.58064514	-1.6666666	0.16666667	440.76938	0	440.76938	32.248905	37.363598	93.388649	20.673861	86.158287	10.364537	4.6994457	0	17.775217	138.09689	9.7519655	30.791382	61.463577	72.33786	0	0	53.205711	51.12484	87.955177	52.398151	2.5688317	9.7590303	7.6914635	1.7213943	40
41	Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[C@@H](C1)C\C=C\C=C/C	BACE_41	1	Train	7.8538718	596.77069	5.4786	3	3	14	43	4	4	3	86.25	102.668	169.5502	72.153999	1	1	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	4	9	4	6	4	0	2	6	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	0	18.636	27.300501	17.567101	20.021299	7.1245999	0	2.8750999	9.8227997	0	0	0	0	5.4141998	0	6.1898999	0	0	0	0	0	4.3534999	0	18.849501	37.365101	0	0	0	0	36.186501	0	0	0	0	0	0	4.6589999	3.0334001	4.3917999	3.3369	1.7812001	0	1.4376	1.6371	0	0	0	0	5.4141998	0	6.1898999	0	0	0	0	0	4.3534999	0	18.849501	18.682501	0	0	0	0	18.093201	0	0	0	0	0	0	210	539	239	490	65	28.838051	1.8041958	1.9555125	0.18621603	6964	7.7120709	37.951736	22	3.3228817	0.20655382	114780.94	192.5327	247.5463	93.5	28310	44278	57.997837	13	28207	67954	323.90698	214	4726	300	63.028984	6.6608968	2.3774755	1315	644	14.976745	2.1644132	25.991068	15.606106	11.700555	7.9650102	5.9635663	3.5323381	0.60444343	0.34680235	0.19500925	0.10763527	0.0634422	0.036044266	6226.6665	245.87933	5.6295772	216	1.0404071	9.5	4	3.5	2.4088888	1.6666666	1.1804081	0.9375	0.80146134	0.49937499	0.45883071	0.21111111	0.06666667	0.053846154	0.035424836	0.023474179	0.016169975	0.0125	0.010686151	0.00734375	0.0074004955	0.43722281	38271	100.96912	192.5327	128.75218	0	0	24.25	20	47	0	52	0	0	20	0	54	0	0	0	0	0	4	0	0	0	6061.8096	6067.5762	6059.5684	7203.3779	7530.6279	1.9407808	1.9390161	1.9412707	1.6383795	1.5699515	20	10	1	1.6926574	31.354795	20.6418	18.02239	13.989741	11.648457	7.8484702	31.354795	20.6418	18.02239	13.989741	11.648457	7.8484702	0.72918129	0.45870665	0.3003732	0.18905056	0.12391975	0.080086432	4.9423633	420.42755	37.341309	19.521137	15.824844	16.952206	0.56279069	0.32073647	0.17685208	0.097291231	102.66666	0	0	0	3	0	0	0	0	0	43	45	18	18	3	3	1	1	33	-15	0.41860464	-1.6666666	0.16666667	830.50262	1.7809315	828.72168	96.211853	103.05024	94.147575	0	10.007607	11.360349	0	0	35.550434	480.17459	18.41943	35.876671	43.034393	0	0	48.098011	91.499435	385.36414	136.99339	22.982132	0	23.571255	0	24.663788	41
42	Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_42	1	Train	7.8538718	433.3988	5.0798998	3	0	7	31	1	1	3	67.919998	91.251999	99.470001	46.867001	1	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	3	0	7	1	2	2	5	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	4	0	0	0	0	0	0	3.4607999	4.4589	0	19.0278	-2.3552001	8.1715002	1.4851	4.8297	0	-0.82090002	0	9.0859003	0	0	0	0	0	0	6.0407	0	2.5343001	0	0	16.0634	5.8657999	0	0	0	62.912102	0	0	0	0	0	0	3.4607999	1.4863	0	2.7183001	-2.3552001	4.0858002	0.74260002	0.9659	0	-0.82090002	0	9.0859003	0	0	0	0	0	0	6.0407	0	2.5343001	0	0	16.0634	5.8657999	0	0	0	15.728	0	0	0	0	0	0	160	572	191	482	53	20.977865	1.7971015	1.9673852	0.21833299	2698	5.8021507	28.752415	21	2.9451423	0.21826632	3886.1509	126.11301	159.03659	71.5	11085	22664	35.494278	11	10932	45304	174.06451	113	1893	171	60.284447	6.2978601	4.3302331	754	366	11.806452	1.735692	16.540255	9.3298998	6.7364011	4.7799096	3.120728	1.9312445	0.53355658	0.28272426	0.14332768	0.074686088	0.038527507	0.019706577	2195.0667	119.20198	3.7956431	180	0.84817272	7.5	4.6666665	3.2986112	2.1755555	1.5144445	1.1379138	0.77869898	0.42430398	0.35657406	0.1686583	0.22727273	0.099290781	0.062237944	0.041048218	0.028574424	0.024210932	0.018540451	0.011165895	0.011142939	0.0067463317	0.52348429	11650	72.82399	126.11301	95.082771	0	0	19.25	6	30	0	108	0	0	7	0	64	0	0	0	0	0	66	0	0	0	2102.2976	2105.5754	2098.4011	2695.5874	2868.3718	2.2171926	2.2144794	2.2201023	1.8021537	1.7132782	16	8	1	1.7340511	22.595648	14.789766	13.385446	11.172125	8.7912664	6.4750433	22.595648	14.789766	13.385446	11.172125	8.7912664	6.2750587	0.72889185	0.44817474	0.28479671	0.17456445	0.10853416	0.067473754	3.9651842	283.4093	25.388872	11.26121	8.241395	9.2228842	0.58016688	0.34092823	0.18280067	0.10419337	91.25	0	0	1	2	0	0	0	0	0	31	33	17	17	3	3	1	1	31	-14	0.54838711	-1.6470588	0.17647059	479.16974	28.375778	450.79395	40.797089	53.953518	56.947674	9.7519655	52.503624	10.745362	0	28.375778	17.775217	208.3195	0	58.561817	27.482035	36.484203	14.038015	25.739992	47.347267	90.487183	124.09721	36.709339	3.2717392	7.9801702	0	6.9707508	42
43	S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C	BACE_43	1	Train	7.8239088	579.73022	2.6206999	4	4	13	41	3	4	4	140.8	97.417999	154.31779	73.065002	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	3	3	0	13	4	0	2	5	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	4	0	0	0	0	0	0	0	0	1	0	0	11.6272	8.8056002	0	47.8783	6.5251002	0	2.0780001	10.4918	0	0	0	0	5.2607002	0	11.5207	0	0	0	0	0	2.9934001	0	17.598101	68.833801	0	0	0	0	0	0	0	0	-2.8608999	0	0	3.8757	2.9352	0	3.6829	1.6313	0	1.039	2.0984001	0	0	0	0	5.2607002	0	5.7603998	0	0	0	0	0	2.9934001	0	17.598101	17.208401	0	0	0	0	0	0	0	0	-2.8608999	0	0	212	519.02368	244	445.76923	62	28.432585	1.8426967	2.0006611	0.1875391	5951	7.2573171	36.454372	27	3.1244307	0.20252165	36003.605	182.52948	231.63663	87.666664	25231	38825.152	50.899464	14	26193	61661.539	290.29269	196	3866	215	59.801815	6.6202035	5.388813	1153	544	13.268292	1.9952409	23.955259	14.496207	11.487831	7.9236207	5.0236826	2.9962735	0.58427459	0.32945925	0.18528759	0.10564827	0.056445874	0.030889418	5315.6665	326.05045	5.3231883	648	0.98837781	10	5.1666665	2.5347223	2.3105555	2.1041667	1.1927438	0.82114512	0.85161567	0.61126542	0.45657992	0.22727273	0.087570623	0.040882617	0.037877958	0.030495169	0.016565885	0.011565425	0.012342256	0.0087323636	0.0071340613	0.47330502	30554	97.460014	182.52948	130.58807	0	0	22.277779	39	119	23	0	0	0	70	23	0	0	0	0	0	0	0	0	0	0	4841.9644	4956.2954	4842.6914	6247.6753	6482.2236	1.745883	1.7084271	1.7456216	1.3607516	1.3098013	17	9	0.8888889	1.4246408	29.820339	20.401396	19.851904	15.147502	11.054352	7.6051774	29.570339	19.507059	18.441219	13.771723	10.632757	7.2303233	0.72122777	0.44334224	0.29743904	0.19127393	0.11946918	0.07531587	4.8865705	405.27478	34.374638	17.849058	15.367968	14.964753	0.59021485	0.33229911	0.16106556	0.091577187	98.472221	1	0	0	3	0	0	0	0	0	41	44	21	21	4	4	1	1	38	-17	0.51219511	-1.6190476	0.19047619	719.31244	27.554613	691.75787	59.605007	111.24863	137.97887	25.773682	10.007607	4.6843634	0	0	0	370.01431	18.41943	35.876671	13.558003	33.175568	0	85.799973	45.502552	206.85997	204.1411	27.744167	0	23.571255	0	24.663788	43
44	S(=O)(=O)(N(c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C	BACE_44	1	Train	7.8239088	607.78333	3.566	4	4	13	43	3	4	4	140.8	101.751	165.8943	76.735001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	2	7	0	14	4	0	2	4	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	4	0	0	0	0	0	0	0	0	1	0	0	8.2151003	21.8307	0	50.387402	6.2789998	0	3.1019001	8.2216997	0	0	0	0	5.0759001	0	12.453	0	0	0	0	0	2.8666999	0	18.104401	69.942902	0	0	0	0	0	0	0	0	-2.9579	0	0	4.1075001	3.1187	0	3.5991001	1.5697	0	1.551	2.0553999	0	0	0	0	5.0759001	0	6.2265	0	0	0	0	0	2.8666999	0	18.104401	17.485701	0	0	0	0	0	0	0	0	-2.9579	0	0	218	523.02368	249	450.76923	65	30.106562	1.8763636	2.01406	0.18225078	7182	7.9534883	38.255585	26	3.3334699	0.21449664	11449.402	192.44147	249.01813	91.666664	30401	46003.691	56.37534	13	31618	71842.922	334.04651	228	4560	266	60.686695	6.5230546	5.4692168	1392	658	15.302325	2.3699298	25.153931	15.611917	12.024163	8.2379494	5.8327613	3.0838327	0.58497512	0.3393895	0.19085974	0.10698636	0.060757928	0.032461397	6484.6665	379.86368	6.7710657	1296	1.0181686	9	4.6666665	3.3125	2.4755554	1.6666666	1.2783673	0.6388889	0.64575458	0.518125	0.40495867	0.19565217	0.074074075	0.050961539	0.036948591	0.022831051	0.01826239	0.010141093	0.010944993	0.0083568543	0.0065315915	0.42817277	41107	102.12713	192.44147	137.103	0	0	23.277779	40	134	30	0	0	0	84	30	0	0	0	0	0	0	0	0	0	0	5980.0386	6102.2954	5981.0884	7888.0635	8253.3809	1.6080889	1.5786926	1.6078054	1.2245044	1.1688142	20	10	1	1.3445381	31.071415	21.507549	20.288088	15.280052	12.577081	7.9971838	30.821415	20.613213	18.938408	14.54435	11.710953	7.3880353	0.71677709	0.44811329	0.30060965	0.18888767	0.12198909	0.077768788	5.0789061	424.75787	36.338017	18.152552	16.248615	15.340179	0.57912517	0.32515472	0.17101879	0.094737813	101.30556	0	0	0	4	0	0	0	0	0	43	46	24	24	4	4	1	1	44	-20	0.55813956	-1.6666666	0.16666667	772.26886	1.7809315	770.48792	69.868912	136.98862	138.26758	0	4.1262426	9.3687267	0	0	0	413.6488	18.41943	42.655674	6.7790017	33.795429	-0.87756032	90.568062	68.915016	232.08513	192.38336	38.471451	0.55013001	15.87979	7.9801702	24.663788	44
45	O1c2ncc(cc2[C@@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)[C@H](OC)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C	BACE_45	1	Train	7.7746906	554.69757	2.6840999	7	3	11	40	4	4	5	115.75	86.000999	148.8674	66.107002	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	5	8	0	5	4	0	1	6	0	2	0	0	1	0	1	0	0	0	0	1	0	0	1	1	4	0	0	0	0	0	0	0	0	0	0	24.170401	22.909901	0	20.244699	6.0882001	0	1.5398	15.2563	0	3.6136999	0	0	5.5840998	0	6.2441001	0	0	0	0	7.4408002	0	0	18.5177	17.987801	34.0695	0	0	0	0	0	0	0	0	0	0	4.8340998	2.8636999	0	4.0489001	1.522	0	1.5398	2.5427001	0	1.8069	0	0	5.5840998	0	6.2441001	0	0	0	0	7.4408002	0	0	18.5177	17.987801	8.5173998	0	0	0	0	0	0	0	0	0	0	218	517	256	508	62	28.720268	1.8897638	2.0503421	0.18659747	5576	7.1487179	35.654621	32	2.9680536	0.2050681	12906.001	178.63754	224.47942	87.5	24141	36575	44.849998	15	25509	57786	278.79999	195	3352	170	46.583729	5.7921391	2.1316838	1115	515	12.875	1.65625	24.366026	14.450341	12.84813	7.778543	5.8716464	3.9967086	0.60915065	0.32841685	0.19766355	0.098462574	0.057006277	0.031973667	4753.2256	393.49753	5.6548738	4060	0.98525053	11.5	4.6666665	3.2569444	2.5994444	1.3716667	1.4048526	0.88368058	0.75813335	0.62719136	0.4908703	0.26136363	0.074074075	0.052531362	0.042613842	0.022123655	0.022658912	0.013389099	0.012033863	0.0099554183	0.0077915923	0.51074386	28373	97.276657	178.63754	120.39619	0	0	21.75	16	121	0	0	0	0	120	0	0	0	0	0	0	0	0	0	0	0	4890.9463	4894.8135	4891.7168	6094.7617	6392.1021	1.3976402	1.3965137	1.3974246	1.1304622	1.0793601	16	8	1	1.229512	28.492989	19.038557	18.668753	14.059331	11.382429	8.8802071	28.492989	19.038557	18.668753	14.059331	10.919041	8.4941244	0.71232474	0.43269446	0.2872116	0.17796621	0.11029334	0.070784375	4.829381	407.25964	31.425619	14.188965	13.899063	11.147425	0.59687501	0.33200851	0.17091818	0.096898235	86	0	1	1	3	0	0	0	0	0	40	44	22	26	5	1	0.2	5	51	-25	0.55000001	-2.2727273	0.045454547	736.93829	1.7809315	735.15741	106.89089	38.819675	99.014641	40.177792	7.938765	10.130377	0	0	7.4070859	426.55908	57.679562	17.938335	16.22077	0	0	39.497169	55.751598	302.60596	150.19856	39.58181	16.632275	16.168497	0	24.663788	45
46	O1CCCCNc2cc(cc(c2)C(=O)N[C@@H](Cc2cc1ccc2)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)COC	BACE_46	1	Train	7.7695513	572.75739	5.9706998	4	4	8	42	2	2	5	96.43	85.584999	153.9189	75.629997	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	3	8	0	11	3	0	1	7	0	1	0	0	1	0	2	0	0	0	0	0	0	0	1	1	2	0	0	0	0	0	0	0	0	0	0	14.2061	23.5257	0	47.019901	5.3670998	0	1.5102	20.163601	0	2.1784999	0	0	5.6987	0	12.8985	0	0	0	0	0	0	0	18.666	18.798201	18.2645	0	0	0	0	0	0	0	0	0	0	4.7354002	2.9407001	0	4.2744999	1.789	0	1.5102	2.8805001	0	2.1784999	0	0	5.6987	0	6.4492002	0	0	0	0	0	0	0	18.666	18.798201	9.1322002	0	0	0	0	0	0	0	0	0	0	220	483	257	486	67	30.799709	1.9610895	2.0819948	0.18018834	6235	7.2415795	36.947399	29	3.0912411	0.19799234	1237.171	192.33328	238.40991	89.5	26939	38994	43.81406	13	28505	59176	296.90475	202	3986	218	39.953835	6.6770873	2.0806317	1216	564	13.428572	1.9047619	25.196173	15.373402	12.20893	8.4961548	5.8949113	3.8820016	0.59990889	0.33420441	0.19076453	0.10489079	0.05836546	0.033179503	4798.6816	379.17783	5.267065	9504	1.0026132	9.5	4.1111112	2.7291667	2.2305555	1.8330556	1.1585487	0.75517291	0.78610796	0.3818827	0.28639525	0.20652173	0.067395262	0.040733829	0.032802287	0.024440741	0.015046087	0.0098074405	0.010343526	0.0057861018	0.005114201	0.41287702	32178	102.57898	192.33328	126.64304	0	0	21.75	18	67	0	0	0	0	45	0	0	0	0	0	0	0	0	0	0	0	5327.2202	5331.9023	5328.124	6735.5156	7087.0981	1.4623752	1.4610575	1.4621288	1.1608952	1.1036875	17	9	0.8888889	1.2537787	29.528522	20.347305	18.332859	14.842845	11.85348	8.7985268	29.528522	20.347305	18.332859	14.364292	11.85348	8.6943598	0.70306003	0.44233271	0.28645092	0.1841576	0.11736119	0.075603135	4.9494491	433.56827	33.365784	17.629669	13.900646	14.005423	0.57765496	0.33357543	0.17656028	0.10341358	87.083336	1	0	0	3	0	0	0	0	1	42	46	31	33	5	3	0.60000002	1.6666666	63	-30	0.73809522	-1.9354838	0.096774191	770.40295	6.2302933	764.17267	85.583565	105.48208	95.336876	14.201327	12.942568	9.7495518	0	0	0	447.10696	38.175629	24.717337	6.7790017	0	0	63.511436	70.789757	257.49576	246.41284	21.977617	0	15.87979	0	24.663788	46
47	O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCc3cc(C2)ccc3)CC12CCC2	BACE_47	1	Train	7.7695513	491.68469	4.54	3	3	5	36	3	3	5	75.169998	71.750999	142.0414	63.613998	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	1	13	0	7	3	0	1	5	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	4.9022999	41.813099	0	30.9767	5.711	0	2.0390999	15.8424	0	1.6481	0	0	5.6900001	0	6.5836	0	0	0	0	0	0	0	18.584499	18.413099	9.9282999	0	0	0	0	0	0	0	0	0	0	4.9022999	3.2163999	0	4.4252	1.9037	0	2.0390999	3.1684999	0	1.6481	0	0	5.6900001	0	6.5836	0	0	0	0	0	0	0	18.584499	18.413099	9.9282999	0	0	0	0	0	0	0	0	0	0	192	377	225	394	58	27.21619	2.0281689	2.1297514	0.1916842	4115	6.5317459	32.645294	27	2.8525383	0.2093945	103.55192	155.52359	195.01901	76	18173	24811	32.598766	11	19537	36082	228.61111	163	2362	148	33.251774	5.7470517	1.9576597	954	434	12.055555	1.558642	21.806952	14.238963	11.326025	8.0739956	6.3277273	4.4161625	0.60574865	0.35597408	0.20225045	0.1153428	0.066607654	0.039785247	3145.9902	287.90524	5.2930346	10360	1.0679222	8	3.1111112	2.625	2.2533333	1.1875	0.9534694	0.66840279	0.38676304	0.33594134	0.2444628	0.2	0.057613168	0.045258619	0.03819209	0.018849207	0.015134434	0.0128539	0.0085947346	0.0079986034	0.0054325066	0.40449476	19460	87.041725	155.52359	107.9753	0	0	18	4	26	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	0	3657.7202	3660.4282	3658.1992	4396.3711	4586.7354	1.3717402	1.3706849	1.3715569	1.1405674	1.0933278	15	8	0.875	1.2223892	24.959608	17.532738	15.814652	12.703284	10.839767	8.2423429	24.959608	17.532738	15.814652	12.703284	10.376379	8.2423429	0.69332248	0.43831846	0.28240451	0.18147549	0.11402614	0.074255347	4.5751405	354.39206	27.5625	13.875172	11.340072	10.623178	0.57781082	0.33369347	0.18001147	0.10535252	71.75	0	1	0	3	0	1	0	0	0	36	40	29	32	5	2	0.40000001	2.5	62	-30	0.80555558	-2.0689654	0.068965517	671.49005	1.7809315	669.70911	79.485115	71.823029	68.80648	9.7519655	10.58502	5.0651884	0	0	0	425.97324	28.171394	24.717337	0	0	0	62.104435	59.838543	318.67331	108.39716	28.755558	0	16.168497	0	24.663788	47
48	Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C#N)[C@H](O)C[NH2+]Cc1cc(OC)ccc1	BACE_48	1	Train	7.7447276	618.69342	4.8009	5	3	13	45	2	2	4	124.2	114.503	164.0807	76.166	1	1	0	1	1	1	1	1	1	0	0	0	1	0	1	0	1	0	0	0	1	1	1	1	1	0	0	0	1	0	0	0	0	0	0	3	6	0	11	2	1	2	7	2	0	0	0	1	0	1	0	1	0	0	0	1	1	1	2	1	0	0	0	2	0	0	0	0	0	0	12.7245	15.427	0	35.371201	1.6291	3.1524	1.9032	10.0165	3.3891001	0	0	0	4.8308001	0	5.6448998	0	11.5199	0	0	0	3.7723999	3.0222001	17.572599	35.676701	7.9872999	0	0	0	35.135399	0	0	0	0	0	0	4.2414999	2.5711999	0	3.2156	0.81449997	3.1524	0.95160002	1.4309	1.6945	0	0	0	4.8308001	0	5.6448998	0	11.5199	0	0	0	3.7723999	3.0222001	17.572599	17.8384	7.9872999	0	0	0	17.567699	0	0	0	0	0	0	228	667	265	617	71	31.035275	1.8367347	1.9930632	0.1795032	7779	7.8575759	39.286755	27	3.2752173	0.20015681	120697.83	207.68517	262.03476	99.5	32397	55628	61.949631	15	33111	96708	345.73334	232	5118	277	72.342827	6.8252645	2.4484122	1429	683	15.177778	2.0118518	25.595072	14.822194	11.023345	7.6391511	5.081111	3.1802609	0.56877941	0.30879569	0.16702038	0.089872368	0.047935005	0.02585578	6878.8047	385.60822	5.7246232	1044	0.92638713	10	4.6666665	3.8888888	2.8638887	1.8894445	1.4222223	0.94104308	0.84482867	0.57219905	0.50975204	0.20833333	0.070707068	0.054773085	0.040336464	0.026611894	0.018962963	0.012382146	0.011116167	0.0074311565	0.0067966939	0.45065427	43155	108.39544	207.68517	136.78796	0	0	25.75	66	143	0	98	0	0	54	0	80	0	0	0	0	0	4	0	0	0	6435.3096	6444.2749	6433.4619	8399.7275	8943.1318	1.7308244	1.7285343	1.7311181	1.3411026	1.2631867	20	10	1	1.436174	32.509495	21.624962	19.164412	15.734192	12.480772	8.9057779	32.509495	21.624962	19.164412	15.734192	12.480772	8.6687784	0.72243327	0.45052004	0.2903699	0.18510814	0.11774313	0.073464222	5.1172843	461.23651	37.696796	18.591265	15.320601	15.574025	0.57354498	0.33505228	0.17818348	0.10083088	114.5	0	0	1	3	0	0	0	0	0	45	48	21	22	4	3	0.75	1.3333334	41	-19	0.46666667	-1.8095238	0.14285715	770.84076	36.388264	734.45245	77.625069	85.278481	97.218269	55.986153	28.797565	16.425537	4.2982249	0	35.550434	369.66101	28.171394	35.318058	43.034393	18.28244	0	31.915081	83.637657	208.22612	236.67891	35.014828	0	15.87979	0	34.682064	48
49	Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)CF	BACE_49	1	Train	7.7212462	439.33881	3.0046999	5	1	5	31	2	2	3	113.39	102.002	96.512703	43.195999	0	1	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	2	0	6	1	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	5	0	0	0	0	0	0	0	0.1402	0	13.9353	-1.5078	2.4531	0.0074999998	2.9293001	0	-5.6711001	0	8.2389002	0	0	3.9707	0	9.8198996	0	5.2763	4.9201002	0	0	0	14.4999	6.1900001	0	0	0	81.532799	0	0	0	0	0	0	0	0.070100002	0	2.3225999	-1.5078	2.4531	0.0037	0.58590001	0	-2.8355	0	8.2389002	0	0	3.9707	0	9.8198996	0	5.2763	4.9201002	0	0	0	14.4999	6.1900001	0	0	0	16.306601	0	0	0	0	0	0	164	648	193	531	53	20.572401	1.754717	1.9418203	0.22047406	2746	5.9053764	28.830564	23	2.9456589	0.22334552	13891.513	126.05695	159.83772	74	11416	24856	29.843912	12	11427	53541	177.16129	124	1648	160	79.62281	6.5260334	6.1343842	762	367	11.83871	1.735692	15.580976	8.6998644	6.6601534	4.5472512	3.035291	1.7308726	0.50261211	0.26363227	0.13592149	0.073342763	0.038421404	0.019448007	2227.6667	120.97231	4.6669345	216	0.79089677	10	4.6666665	2.8125	2.7555556	1.6736112	0.91591835	0.6388889	0.38170823	0.25437498	0.26823792	0.30303031	0.095238097	0.053066038	0.052991454	0.031577569	0.020816326	0.016381767	0.011928382	0.0087715518	0.010316843	0.5938015	12159	73.098511	126.05695	94.90403	0	0	20.5	72	63	0	203	0	0	9	0	65	0	0	0	0	0	50	0	0	0	2193.8215	2198.6907	2188.9758	2953.0376	3190.2676	2.0711451	2.0672271	2.0745051	1.5781018	1.4727988	15	8	0.875	1.661374	22.81119	14.574666	14.192892	11.093265	8.7941923	6.4848399	22.81119	14.574666	14.192892	11.093265	8.7941923	6.4848399	0.73584485	0.44165653	0.28965086	0.17892362	0.11131889	0.07286337	3.928129	282.27893	25.331141	10.318616	8.2085838	8.4316874	0.59775984	0.34818795	0.1771628	0.1051491	102	0	0	0	3	0	0	0	0	0	31	33	18	18	3	3	1	1	33	-15	0.58064514	-1.6666666	0.16666667	440.76938	0	440.76938	32.248905	37.363598	93.388649	20.673861	86.158287	10.364537	4.6994457	0	17.775217	138.09689	9.7519655	30.791382	61.463577	72.33786	0	0	42.899986	44.61676	98.912621	59.842434	0.98091304	9.7590303	7.6914635	1.7213943	49
50	S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C	BACE_50	1	Train	7.7212462	581.74597	2.2054	4	4	12	41	2	3	4	132.96001	94.918999	161.43871	73.615997	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	3	7	0	11	2	0	1	7	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	0	1	0	0	12.5416	17.776199	0	42.6353	2.5488	0	1.2876	17.481899	0	0	0	0	5.0774999	0	12.4185	0	0	0	0	0	3.3339	0	17.9412	53.0765	8.0946999	0	0	0	0	0	0	0	-2.6261001	0	0	4.1805	2.5395	0	3.8759	1.2744	0	1.2876	2.4974	0	0	0	0	5.0774999	0	6.2093	0	0	0	0	0	3.3339	0	17.9412	17.6922	8.0946999	0	0	0	0	0	0	0	-2.6261001	0	0	210	511.02368	244	437.92307	69	28.720268	1.8707224	2.0147483	0.18659747	6076	7.4097562	36.530075	26	3.1084545	0.20855442	11466.613	183.23378	232.53113	87.666664	25664	39437.691	49.960739	13	26549	62454	296.39026	203	3829	241	53.875206	6.678812	5.2481565	1182	559	13.634147	2.0999405	24.267178	14.652167	11.131832	8.1150465	5.6411414	3.6473811	0.59188241	0.33300379	0.18248905	0.10403906	0.058156095	0.033462211	5234.0649	321.0452	5.8227925	1476	0.9990114	9	4.8888888	3.0625	2.7577777	1.8230555	1.2204081	0.6780045	0.61828387	0.52499998	0.35068053	0.20454545	0.080145717	0.044384059	0.04242735	0.028047008	0.01877551	0.010761977	0.010660067	0.0084677422	0.0055663576	0.44821489	32284	98.553841	183.23378	131.71451	0	0	22.277779	36	134	22	0	0	0	92	32	0	0	0	0	0	0	0	0	0	0	4968.7979	5077.5737	4969.6011	6485.0562	6748.7671	1.6935105	1.6591412	1.6932428	1.3101863	1.2587082	17	9	0.8888889	1.3927597	29.657202	20.532991	19.052292	15.748144	12.186028	8.852685	29.407202	19.711878	17.70533	14.614219	11.407772	8.1617908	0.71724886	0.44799721	0.29025131	0.18736178	0.11760589	0.074878812	4.8469129	407.59274	34.374638	16.70702	12.428161	14.007262	0.57685828	0.3378821	0.17539351	0.099946521	94.472221	0	0	0	3	1	0	0	0	0	41	44	23	24	4	3	0.75	1.3333334	45	-21	0.56097561	-1.826087	0.13043478	736.8833	1.7809315	735.10236	79.704651	111.24863	119.12807	9.7519655	10.296313	14.433915	0	0	0	392.31976	28.171394	24.717337	6.7790017	33.175568	0	70.365707	58.851883	226.26543	214.09293	33.920502	0	15.87979	0	24.663788	50
51	Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1	BACE_51	1	Train	7.6989698	445.36969	4.4306998	5	0	5	32	1	1	4	93.699997	95.335999	106.5582	49.436001	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	0	10	0	0	2	6	0	2	0	1	0	0	0	0	0	0	1	2	1	0	0	1	1	0	0	0	4	0	0	0	0	0	0	3.3870001	0	0	25.060101	0	0	1.2953	5.3099999	0	-5.5395002	0	9.0003996	0	0	0	0	0	0	5.9338002	10.1761	2.4468	0	0	15.9524	4.9807	0	0	0	58.683102	0	0	0	0	0	0	3.3870001	0	0	2.506	0	0	0.6476	0.88499999	0	-2.7697001	0	9.0003996	0	0	0	0	0	0	5.9338002	5.0881	2.4468	0	0	15.9524	4.9807	0	0	0	14.6708	0	0	0	0	0	0	176	628	212	568	57	22.364161	1.8285714	2.0114985	0.2114578	2788	5.6209679	29.210625	27	2.8540301	0.2032194	6316.0762	136.38454	164.36977	74.5	11888	24744	32.609375	13	12172	51903	174.25	114	1928	134	63.70459	6.5959783	6.1162763	718	338	10.5625	1.7578125	16.468061	9.1681643	6.9385409	5.0014334	3.3916416	2.0410659	0.51462692	0.26194754	0.13091587	0.070442721	0.036469266	0.018725375	2146.1001	167.04413	3.5501091	1080	0.78584266	9	5.1111112	3.7361112	2.3266666	1.6186111	1.2579138	0.92020977	0.51273149	0.44689041	0.15263748	0.25714287	0.096436061	0.065545812	0.040114943	0.027907088	0.025158277	0.020004559	0.011394033	0.012078119	0.0066364123	0.55578172	11554	78.788704	136.38454	97.435837	0	0	19.75	56	68	0	190	0	0	7	0	50	0	0	0	0	0	42	0	0	0	2130.4941	2134.1665	2126.5347	2849.6377	3053.0732	1.9890389	1.9863786	1.9916098	1.5627576	1.4772642	14	7	1	1.5337715	23.095648	15.114846	14.97321	11.990875	9.8842163	6.9716711	23.095648	15.114846	14.97321	11.990875	9.8842163	6.771687	0.72173899	0.43185276	0.28251341	0.16888557	0.10628189	0.065112375	3.995971	313.10736	24.875582	9.7896891	7.9087224	7.6101322	0.6028477	0.34613734	0.18976359	0.10738803	95.333336	0	0	1	3	0	0	0	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.6521739	0.17391305	444.77426	0	444.77426	25.618038	53.953518	97.160233	31.595757	18.911983	78.064568	0	0	17.775217	121.69493	0	40.543346	46.36557	0.44725937	54.055416	25.739992	39.612499	70.946503	101.9246	49.777847	3.2717392	7.9801702	0	4.1093078	51
52	Fc1ccc(F)cc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccncc1	BACE_52	1	Train	7.6989698	378.37469	3.1443999	3	0	3	28	1	1	4	71.580002	73.585999	100.3472	48.398998	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	1	0	0	11	0	0	2	6	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	2	0	0	0	0	0	0	3.5339	0	0	30.813101	0	0	1.7314	6.0966001	0	-0.60769999	0	9.0860996	0	0	0	0	0	0	6.1124001	5.4461999	2.6273	0	0	15.943	0	0	0	0	32.838799	0	0	0	0	0	0	3.5339	0	0	2.8011999	0	0	0.86570001	1.0161	0	-0.60769999	0	9.0860996	0	0	0	0	0	0	6.1124001	5.4461999	2.6273	0	0	15.943	0	0	0	0	16.419399	0	0	0	0	0	0	154	462	189	452	52	20.284718	1.8983051	2.0636046	0.22203197	1842	4.8730159	25.799316	24	2.4620872	0.19913448	366.53241	114.47349	136.11169	62	8019	14804	20.897959	11	8292	27865	131.57143	90	1164	90	45.092319	6.2857881	2.6650946	530	246	8.7857141	1.1887755	14.934021	8.5322199	6.4854436	4.8579011	3.3077209	1.9726964	0.53335792	0.27523291	0.1409879	0.073604561	0.038461871	0.019531647	1423.4667	125.84488	3.2920418	1080	0.82569873	6.5	4.6666665	3.3611112	2.0022223	1.1950001	0.85809523	0.5920493	0.36157566	0.21500771	0.069992855	0.20967741	0.10144927	0.064636752	0.039259259	0.022980768	0.019955702	0.016915696	0.01166373	0.0089586545	0.0063629872	0.49549726	6587	68.489037	114.47349	84.683357	0	0	15.5	24	15	0	72	0	0	0	0	17	0	0	0	0	0	5	0	0	0	1431.4584	1433.1307	1429.6945	1673.7885	1751.9877	2.0115888	2.0097399	2.0133288	1.7692752	1.7063665	11	6	0.83333331	1.5756015	19.88854	13.430395	12.459478	11.175373	9.0277653	6.5645761	19.88854	13.430395	12.459478	11.175373	9.0277653	6.3645916	0.71030504	0.43323854	0.27085823	0.16932383	0.10497401	0.066297829	3.695281	264.95575	21.127262	8.5542793	6.192409	6.4545894	0.59500617	0.37047324	0.20743494	0.12127782	73.583336	0	0	1	3	0	0	0	0	0	28	31	23	23	4	4	1	1	42	-19	0.8214286	-1.6521739	0.17391305	400.46436	0	400.46436	25.618038	71.11351	76.956314	21.84379	18.911983	11.360349	0	0	35.550434	139.10994	0	40.23315	45.257252	0.44725937	0	25.739992	58.728821	68.990173	118.38372	31.432074	3.2717392	7.9801702	0	0	52
53	O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)CC=1CCC=CC=1	BACE_53	1	Train	7.6382723	557.703	2.5806	4	3	12	41	2	2	5	100.41	89.168999	159.14349	70.068001	1	1	1	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	2	9	3	8	2	0	3	4	2	0	0	0	1	0	1	0	0	0	0	0	1	1	1	2	1	0	0	0	0	0	0	0	0	0	0	8.5138998	24.3659	12.7274	31.076799	2.8264	0	6.1757998	9.6032	4.8864999	0	0	0	5.1546001	0	6.2869	0	0	0	0	0	3.6673	4.0741	18.118799	35.3521	8.1311998	0	0	0	0	0	0	0	0	0	0	4.2568998	2.7072999	4.2424998	3.8845999	1.4132	0	2.0585999	2.4008	2.4433	0	0	0	5.1546001	0	6.2869	0	0	0	0	0	3.6673	4.0741	18.118799	17.6761	8.1311998	0	0	0	0	0	0	0	0	0	0	214	507	252	514	64	30.224344	1.9680001	2.0900316	0.18189533	6063	7.3939023	36.529278	28	3.1025624	0.20782757	986.94678	183.64738	232.437	88	26256	39848	50.042831	13	27837	63617	295.7561	202	3844	241	41.642235	6.7883821	2.0840478	1212	558	13.609756	2.0773349	24.01325	14.678283	10.902056	8.119544	5.3683109	3.6144211	0.58568901	0.32618406	0.1758396	0.097825833	0.05368311	0.029385539	5255.8159	424.97116	5.8340087	5220	0.97855216	7.5	4.4444447	2.5069444	2.2177777	1.6422223	1.1526984	0.6059382	0.60015118	0.50969136	0.31150699	0.16666667	0.071684591	0.039171007	0.03520282	0.02451078	0.016705774	0.0097731967	0.01000252	0.0080903387	0.004944555	0.38180768	32074	99.193001	183.64738	124.63438	0	0	21.5	36	108	0	0	0	0	57	0	0	0	0	0	0	0	0	0	0	0	5063.5952	5069.1333	5064.5186	6477.4258	6850.1802	1.4494114	1.4478222	1.4491529	1.1409928	1.0801145	17	9	0.8888889	1.2135776	28.769009	19.96106	17.468664	15.11359	11.55227	8.8304825	28.769009	19.96106	17.468664	15.11359	11.55227	8.1416502	0.70168316	0.44357911	0.28175265	0.18209144	0.1155227	0.072049998	4.9703765	415.75659	32.395061	15.827263	14.101563	12.505492	0.57433218	0.34427023	0.18593964	0.10535964	89.166664	0	0	2	3	0	0	0	0	0	41	45	26	28	5	3	0.60000002	1.6666666	53	-25	0.63414633	-1.9230769	0.11538462	725.05042	1.7809315	723.26947	80.259583	102.75294	105.19844	23.617411	6.659215	9.7495518	4.2982249	0	0	392.51505	27.87048	35.876671	7.2262611	0	0	28.692131	79.025337	280.29895	193.88235	23.654478	0	23.859961	0	24.663788	53
54	Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)C	BACE_54	1	Train	7.6382723	389.3313	2.346	5	1	4	28	1	1	3	113.39	85.168999	91.342796	41.542999	1	1	0	1	0	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	1	0	6	0	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	3	0	0	0	0	0	0	3.0775001	0.1507	0	14.2741	0	2.4827001	0.56410003	3.2449	0	-4.1852002	0	8.3795996	0	0	4.0204	0	9.8057003	0	5.2048001	4.9498	0	0	0	14.4324	6.3608999	0	0	0	52.2201	0	0	0	0	0	0	3.0775001	0.1507	0	2.3789999	0	2.4827001	0.28200001	0.64899999	0	-2.0926001	0	8.3795996	0	0	4.0204	0	9.8057003	0	5.2048001	4.9498	0	0	0	14.4324	6.3608999	0	0	0	17.4067	0	0	0	0	0	0	150	538	179	477	50	18.780642	1.7684211	1.9556785	0.23075163	2088	5.5238094	26.493401	22	2.8797061	0.2322022	3133.4402	109.15054	139.5795	65	8791	18001	23.857143	11	8852	36658	149.14285	108	1152	130	62.479355	6.4447665	4.7837071	650	310	11.071428	1.6479592	14.540589	7.9961171	6.208046	4.3212476	2.6623366	1.4246771	0.51930678	0.26653725	0.13795657	0.073241487	0.036976896	0.018502301	1677	100.49665	4.5098815	216	0.79961175	8.5	5.3333335	2.875	2.4488888	1.1597222	0.68897957	0.52604169	0.36986646	0.21437499	0.18569534	0.28333333	0.11851852	0.057500001	0.055656563	0.028285908	0.020264106	0.018139368	0.013698758	0.0082451925	0.0092847664	0.60364175	8748	65.238152	109.15054	84.690132	0	0	17.5	72	63	0	107	0	0	9	0	35	0	0	0	0	0	12	0	0	0	1630.494	1633.6633	1627.9657	2175.3203	2339.2549	2.0715044	2.0679078	2.0739257	1.5816697	1.4796448	14	7	1	1.6233177	20.526733	13.158834	12.814217	10.682107	8.0432434	5.6665802	20.526733	13.158834	12.814217	10.682107	8.0432434	5.6665802	0.73309761	0.43862781	0.28476036	0.18105265	0.11171172	0.073591948	3.7286499	245.61736	22.507435	8.9029722	6.6684632	7.156538	0.60365647	0.36144727	0.17670761	0.099771395	85.166664	0	0	0	3	0	0	0	0	0	28	30	18	18	3	3	1	1	33	-15	0.64285713	-1.6666666	0.16666667	406.00595	0	406.00595	36.517349	37.363598	93.388649	19.400335	32.102867	10.364537	40.736389	0	17.775217	118.35703	9.7519655	30.791382	79.482048	18.28244	0	0	53.205711	51.12484	87.955177	64.77182	-5.5363908	9.7590303	7.6914635	-1.2735245	54
55	Clc1cc(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1	BACE_55	1	Train	7.6197886	369.8447	3.4119999	3	0	1	26	1	1	4	67.919998	59.279999	100.6789	46.083	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	1	0	3	1	0	7	0	0	2	5	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	1	0	12.6713	2.1598001	0	23.6206	0	0	2.4683001	9.5668001	0	0.90439999	0	9.3971996	0	0	0	0	0	0	6.6307001	0	2.9488001	0	0	16.492901	8.8421001	0	0	0	0	0	0	0	0	7.5541	0	4.2238002	2.1598001	0	3.3743999	0	0	1.2341	1.9134001	0	0.4522	0	9.3971996	0	0	0	0	0	0	6.6307001	0	2.9488001	0	0	16.492901	8.8421001	0	0	0	0	0	0	0	0	7.5541	0	150	345.60495	184	383.11111	49	18.492958	1.8352941	2.0365713	0.23253953	1489	4.5815387	24.12837	26	2.4202776	0.20290202	911.41211	104.20873	122.75436	55.833332	6522	10064.889	19.27219	12	6712	15621.556	114.53846	79	924	84	28.672173	6.0996599	2.3010895	460	213	8.1923075	1.2071006	14.914797	8.4481783	7.4542632	4.9583888	3.725296	2.3748689	0.57364607	0.29131651	0.1620492	0.078704581	0.042819493	0.022195036	1040.5571	98.696114	2.6481833	1050	0.87394947	8.5	4.4444447	3.5486112	2.4449999	1.5458333	0.71845806	0.56774378	0.31697217	0.2493827	0.049382716	0.29310346	0.096618362	0.072420634	0.052021276	0.034351852	0.020527372	0.021836299	0.013207173	0.01558642	0.0061728396	0.61967283	5093	63.962914	104.20873	79.10685	0	0	13.166667	6	24	0	0	27	0	5	0	0	17	0	0	0	0	0	0	0	0	1164.3771	1175.9684	1164.1803	1429.3298	1483.6388	2.0286338	2.014323	2.0288067	1.676385	1.6188649	10	5	1	1.5924368	19.189871	12.505456	12.987288	10.595786	9.0466757	6.818121	18.689871	12.216782	12.57904	10.333597	8.7932396	6.4040604	0.71884114	0.42126831	0.27345738	0.16402535	0.10107172	0.06278491	3.4989407	244.37987	19.758524	7.0546165	5.7356486	5.3611078	0.61497253	0.36129752	0.20041029	0.12072754	59.277779	0	0	1	3	0	0	0	0	0	26	29	20	22	4	2	0.5	2	42	-20	0.76923078	-2	0.1	411.18427	0	411.18427	50.678848	49.363106	45.990231	9.7519655	16.265728	6.9821577	0	0	0	232.15224	9.7519655	30.791382	9.7068186	0.44725937	0	52.647068	58.844093	141.86218	75.524834	20.071724	3.556777	7.9801702	0	0	55
56	S1(=O)(=O)N(c2cc(cc3N(CCN(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C	BACE_56	1	Train	7.5850267	608.77142	1.8274	4	3	11	43	2	3	5	127.41	97.918999	168.25391	76.028	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	3	8	0	11	2	0	1	7	0	0	0	0	1	0	1	0	0	0	0	0	3	0	1	3	1	0	0	0	0	0	0	0	1	0	0	12.7168	20.684	0	42.8064	2.5558	0	1.3075	17.346701	0	0	0	0	5.0931001	0	6.1939001	0	0	0	0	0	12.3123	0	18.047899	53.8312	8.1176004	0	0	0	0	0	0	0	-2.6867001	0	0	4.2389002	2.5855	0	3.8915	1.2779	0	1.3075	2.4781001	0	0	0	0	5.0931001	0	6.1939001	0	0	0	0	0	4.1041002	0	18.047899	17.943701	8.1176004	0	0	0	0	0	0	0	-2.6867001	0	0	228	549.02368	270	485.92307	77	30.917492	1.9040591	2.0524032	0.1798448	6732	7.4551497	37.773232	31	3.0891387	0.20016745	11516.861	200.52809	246.24411	92.166664	28972	44142.078	51.369389	15	30542	70640.922	313.11627	217	4133	260	54.751785	6.8806796	5.3351784	1279	592	13.767442	2.120065	25.368711	15.407186	11.906284	9.0208569	6.2918997	4.1336894	0.58997005	0.32781246	0.17770573	0.10135794	0.054712169	0.030394774	5633.0479	435.20251	5.8336434	8316	0.98343736	9.5	5.3333335	3.1875	3.2872221	2.1388888	1.4131519	0.71793509	0.64725846	0.59499997	0.42087746	0.20212767	0.079601988	0.041396104	0.045030441	0.029299848	0.019903548	0.010877805	0.010610794	0.0088805966	0.006099673	0.44772878	36037	107.21589	200.52809	138.3092	0	0	23.027779	58	172	25	0	0	0	92	32	0	0	0	0	0	0	0	0	0	0	5504.7412	5618.7441	5505.7061	7275.5693	7604.2896	1.5250037	1.4953895	1.5247419	1.1637381	1.1132323	17	9	0.8888889	1.251807	30.811903	21.516155	20.233091	17.258558	13.531275	10.247932	30.561903	20.69504	18.886129	16.140852	12.759398	9.4444256	0.71074194	0.44032001	0.28188252	0.18135789	0.11095128	0.069444306	4.9659605	454.23709	34.8241	16.064884	11.606347	13.010351	0.58502215	0.3480055	0.18045349	0.10492228	97.472221	0	0	0	4	1	0	0	0	0	43	47	26	29	5	2	0.40000001	2.5	56	-27	0.60465115	-2.0769231	0.07692308	756.20178	1.7809315	754.42084	90.475082	111.24863	102.3132	9.7519655	9.0599737	19.118279	0	0	0	414.23465	28.171394	19.348251	6.7790017	33.175568	0	70.365707	41.130569	269.34143	223.46165	23.654478	0.23015898	15.87979	0	24.663788	56
57	O=C1N(Cc2ccc(cc2)CN2C[C@@H](NC2=O)CCC)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N	BACE_57	1	Train	7.5686364	535.76379	7.6174002	3	2	11	39	2	2	5	88.529999	78.584	156.1284	64.821999	1	1	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	18	0	4	3	0	3	2	0	1	0	0	0	1	2	0	0	0	0	0	2	0	0	2	0	0	0	0	0	0	0	0	0	0	0	4.9088998	61.7976	0	17.123301	7.9643998	0	5.6852002	5.7943001	0	1.3679	0	0	0	13	12.5239	0	0	0	0	0	8.0471001	0	0	36.736698	0	0	0	0	0	0	0	0	0	0	0	4.9088998	3.4331999	0	4.2807999	2.6547999	0	1.8951	2.8972001	0	1.3679	0	0	0	13	6.2620001	0	0	0	0	0	4.0236001	0	0	18.368401	0	0	0	0	0	0	0	0	0	0	0	206	402	242	418	60	29.00795	1.9914894	2.1039016	0.1856699	5635	7.6045885	35.521809	28	3.3431304	0.23000441	421.59933	169.1118	220.05946	82.5	24491	32745	54.896778	12	26051	45817	288.97437	203	3353	251	36.21254	7.077323	1.8664459	1315	605	15.51282	2.3708086	23.980297	15.775101	12.82999	9.7779379	7.2460032	4.505156	0.61487943	0.3668628	0.21383317	0.12377136	0.075479195	0.039175272	4495	381.2106	5.6981001	5400	1.1005884	8.5	4	3.4027777	2.2594445	1.5983334	1.0942403	0.6545493	0.38147992	0.255	0.24681358	0.19767442	0.06666667	0.056712963	0.040347222	0.024973959	0.016834468	0.011483321	0.0074799983	0.0055434783	0.0057398509	0.42771649	31865	93.271049	169.1118	117.06565	0	0	19.75	64	64	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	0	5022.3569	5026.1938	5022.9473	5916.0313	6159.5913	1.2861319	1.2850991	1.285974	1.0865097	1.0427737	20	10	1	1.1425695	27.244066	18.953459	16.968805	14.313497	11.302731	8.2002783	27.244066	18.953459	16.968805	14.313497	11.302731	7.6975446	0.69856578	0.44077811	0.28281343	0.1811835	0.11773678	0.073309943	4.9216256	384.3812	30.457544	14.450556	13.68	11.285345	0.5762108	0.33666331	0.18526171	0.10816259	78.583336	0	0	2	3	0	0	0	0	0	39	43	28	28	5	5	1	1	51	-23	0.71794873	-1.6428572	0.17857143	754.84052	0	754.84052	100.87746	35.562599	73.964432	0.7049579	21.073372	0	0	0	0	522.65765	0	51.657536	14.262961	0.44725937	0	93.568695	20.275957	479.63159	37.512234	20.071724	19.414068	7.9801702	10.018279	0	57
58	O1Cc2cc(cc(c2)C(=O)N[C@H](CCc2cc(C[C@]([NH3+])(C)C1=O)ccc2)c1ccccc1)-c1ccccc1C#N	BACE_58	1	Train	7.5686364	530.63623	4.7385001	4	2	3	40	2	2	5	106.83	90.752998	153.9324	73.960999	1	1	0	1	1	1	1	1	0	1	1	0	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	1	4	0	16	1	1	2	8	0	1	1	0	0	0	1	0	1	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	4.5545998	9.7456999	0	59.861099	1.4791	3.3111	2.2938001	18.0875	0	0.66420001	8.3268003	0	0	0	5.8807998	0	11.6749	0	0	0	0	0	0	35.4748	8.7910995	0	0	0	0	0	0	0	0	0	0	4.5545998	2.4363999	0	3.7413001	1.4791	3.3111	1.1469001	2.2609	0	0.66420001	8.3268003	0	0	0	5.8807998	0	11.6749	0	0	0	0	0	0	17.7374	8.7910995	0	0	0	0	0	0	0	0	0	0	212	515	248	527	68	29.413414	1.9591837	2.0861814	0.18438572	4949	6.344872	34.870167	29	2.6230469	0.17914574	913.27979	187.20915	219.94035	84.5	21534	34260	34.072498	13	22860	57258	247.45	187	2418	144	41.920311	6.7426057	2.2286818	982	453	11.325	1.375	22.522448	13.419472	10.684925	7.290875	5.1952963	3.0222256	0.56306118	0.304988	0.1723375	0.091135941	0.051438577	0.02772684	3350.4546	277.36862	2.8388216	19008	0.91496396	9	4.6666665	2.625	2.3288889	1.9305556	1.1436734	1.0711806	0.82464099	0.57375002	0.31394756	0.20454545	0.07526882	0.038602941	0.033752013	0.02507215	0.013779198	0.012312421	0.010056597	0.0084374994	0.0056062061	0.42182708	22000	101.04852	187.20915	118.98774	0	0	20.25	28	57	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	4065.0476	4066.9502	4065.5332	4841.5142	5019.3169	1.6535954	1.6527835	1.65339	1.3827556	1.3330352	14	8	0.75	1.365028	28.114309	19.318832	17.728197	14.76506	11.89045	8.1862564	28.114309	19.318832	17.728197	14.76506	11.89045	8.1862564	0.70285773	0.43906435	0.28593865	0.18456326	0.11772723	0.075103268	4.628386	423.74106	31.425619	14.650364	11.554499	11.509919	0.58407736	0.34183282	0.17848162	0.099083297	90.75	0	0	0	4	0	0	0	0	1	40	44	34	40	5	-1	-0.2	-5	81	-41	0.85000002	-2.4117646	-0.029411765	641.98871	19.065088	622.92365	43.796356	123.16357	116.40801	21.755644	33.181335	0	0	0	0	303.68381	16.813375	35.876671	6.7790017	18.28244	0	102.95997	57.431351	115.76454	230.53375	10.035862	-5.5363908	7.6914635	0	45.356674	58
59	S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)[C@]([NH3+])(Cc1ccccc1)C)C(=O)N[C@H](C)c1ccc(F)cc1)C	BACE_59	1	Train	7.5686364	542.64209	2.4816	4	2	11	38	2	3	3	128.8	98.835999	142.064	66.891998	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	1	1	0	0	0	1	0	0	0	1	0	0	4	2	0	12	1	0	2	6	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	4	1	0	0	0	1	0	0	0	1	0	0	15.7475	3.8819001	0	40.928101	1.0891	0	1.9476	10.9122	0	0.56900001	8.1253996	0	0	0	5.3379998	0	0	0	0	0	2.9400001	0	0	66.806	8.6927004	0	0	0	16.400101	0	0	0	-2.8520999	0	0	3.9368999	1.941	0	3.4107001	1.0891	0	0.9738	1.8187	0	0.56900001	8.1253996	0	0	0	5.3379998	0	0	0	0	0	2.9400001	0	0	16.7015	8.6927004	0	0	0	16.400101	0	0	0	-2.8520999	0	0	196	547.02368	224	448.76923	59	24.849066	1.740458	1.9230698	0.20060648	5116	7.2773829	34.609627	25	3.2416425	0.22246164	276009.34	161.65157	211.81717	82.666664	21204	35734.461	46.592796	14	21474	60623.23	269.26315	186	3164	206	62.545044	6.1108341	5.3296986	1128	544	14.315789	2.0858727	22.200399	12.64455	10.40158	6.5596118	3.996896	2.1699128	0.58422107	0.31611377	0.17933759	0.09646488	0.051242255	0.026789045	4521	201.42316	5.8367844	216	0.94834131	11.5	5.5555558	2.75	2.5066667	1.9444444	1.0587755	0.8923611	0.75585788	0.49124998	0.4211815	0.28749999	0.095785439	0.046610169	0.046419751	0.034113061	0.018254749	0.016837003	0.01426147	0.008772321	0.008258461	0.56855398	27016	88.574699	161.65157	120.67754	0	0	21.777779	22	86	16	32	0	0	64	22	60	0	0	0	12	0	0	0	0	0	4041.8765	4146.4854	4041.3591	5600.2935	5843.0083	2.0088768	1.9614512	2.0089238	1.4541186	1.392853	19	10	0.89999998	1.5921079	28.337212	18.652214	19.044037	14.046727	9.8102551	6.4767776	28.087212	17.757875	17.633352	13.245863	9.3886604	6.1808429	0.73913711	0.4439469	0.30402333	0.19479211	0.12036744	0.076306701	4.5880141	354.84567	32.949444	14.55782	13.320426	12.62295	0.60097116	0.33091471	0.14880693	0.082993694	98.388885	0	0	0	3	0	0	0	0	0	38	40	18	18	3	3	1	1	33	-15	0.47368422	-1.6666666	0.16666667	660.04736	7.0614104	652.98596	66.027107	97.65374	132.7561	9.7519655	10.296313	10.364537	0	0	17.775217	315.42239	16.813375	35.876671	24.554218	33.175568	0	60.059982	61.144478	187.55385	177.41129	15.946196	-5.5363908	7.6914635	0	45.356674	59
60	O=C1N[C@@H](C[C@@H](CCCCCCCCC(=O)N(C)[C@H]1C)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C	BACE_60	1	Train	7.5686364	488.72559	3.9482999	3	3	6	35	4	4	2	86.25	74.333	141.2681	60.377998	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	5	11	0	4	5	0	2	2	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	0	0	0	0	0	0	0	0	0	0	0	25.349199	38.9571	0	17.812599	10.4994	0	4.0542998	6.6982002	0	0	0	0	5.5464001	0	6.8899999	0	0	0	0	0	4.2851	0	18.8619	37.937901	0	0	0	0	0	0	0	0	0	0	0	5.0697999	3.5416	0	4.4531002	2.0999	0	2.0272	3.3491001	0	0	0	0	5.5464001	0	6.8899999	0	0	0	0	0	4.2851	0	18.8619	18.968901	0	0	0	0	0	0	0	0	0	0	0	166	341	185	322	52	22.769625	1.7647059	1.9166152	0.20956659	4114	6.9142857	32.372528	16	3.119606	0.2296748	14639.618	141.28717	190.48897	74.5	16735	23026	36.264488	10	16622	31024	235.08571	162	2558	171	37.300941	6.0545454	1.9844698	939	463	13.228572	2.0065305	22.762602	13.83219	10.992154	7.5456724	4.8754587	3.2094436	0.65036005	0.38422751	0.23387562	0.13719404	0.081257641	0.051765218	3320.2917	81.243927	5.5275121	96	1.1526825	7	4	2.375	1.7822222	1.2708334	0.95836735	0.65972221	0.56790125	0.31375	0.19008264	0.19444445	0.08510638	0.045673076	0.034273505	0.023533951	0.017747544	0.011574074	0.011135318	0.0078437496	0.0059400825	0.43133205	20732	78.035553	141.28717	103.369	0	0	19.25	14	39	0	0	0	0	18	0	0	0	0	0	0	0	0	0	0	0	3729.8572	3733.3215	3730.4067	4565.9248	4790.8271	2.137208	2.135133	2.1368821	1.7407957	1.6590388	17	9	0.8888889	1.9440188	25.794317	16.684448	14.653043	11.453279	8.017704	5.5288925	25.794317	16.684448	14.653043	11.453279	8.017704	5.5288925	0.7369805	0.4634569	0.31176686	0.20824143	0.1336284	0.089175686	4.3617997	300.77502	31.219135	16.761431	12.87574	14.950782	0.57197279	0.32303876	0.15163088	0.079119153	74.333336	0	0	0	1	0	0	0	0	1	35	36	22	22	2	2	1	1	42	-20	0.62857145	-1.8181819	0.090909094	768.24646	1.7809315	766.46552	114.0093	50.958488	94.724991	0	5.29251	0	0	0	0	503.26117	18.41943	42.655674	0.7049579	0	0	83.353333	39.649395	401.88348	109.11325	23.654478	0	24.148668	0	24.663788	60
61	Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)C	BACE_61	1	Train	7.5528421	371.34079	2.2837	5	1	4	27	2	2	3	113.39	77.251999	90.945198	41.633999	1	1	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	1	0	6	1	1	2	5	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	2	0	0	0	0	0	0	3.5683	1.0189	0	15.1783	-0.4874	2.5295	1.0022	4.4217	0	-0.53380001	0	8.5985003	0	0	4.1813002	0	9.8459997	0	5.6956	5.0288	0	0	0	14.5299	6.8516998	0	0	0	35.763199	0	0	0	0	0	0	3.5683	1.0189	0	2.5297	-0.4874	2.5295	0.5011	0.88429999	0	-0.53380001	0	8.5985003	0	0	4.1813002	0	9.8459997	0	5.6956	5.0288	0	0	0	14.5299	6.8516998	0	0	0	17.881599	0	0	0	0	0	0	142	482	168	436	46	18.492958	1.8100559	1.9836218	0.23253953	1928	5.4928775	25.796024	20	2.8895347	0.23977368	1002.6405	102.36762	133.42465	61.5	8155	16061	22.993141	10	8247	31599	142.81482	103	1075	122	51.169426	6.4239335	2.9532924	625	297	11	1.6296296	14.239975	7.9297409	6.0687714	4.2246642	2.6613431	1.3961985	0.52740651	0.27343935	0.14449456	0.076812081	0.039137397	0.019945694	1541.6666	95.688889	4.4887648	216	0.82031804	7.5	4.4444447	2.4375	2.0177777	1.0347222	0.60816324	0.46354166	0.32048374	0.174375	0.16906437	0.25862068	0.1058201	0.052989129	0.049214091	0.027965466	0.019005101	0.01655506	0.01281935	0.0072656246	0.0093924655	0.55025464	8047	61.69854	102.36762	82.080475	0	0	16.25	72	63	0	71	0	0	9	0	24	0	0	0	0	0	5	0	0	0	1499.25	1501.8866	1497.7191	1988.765	2132.1396	2.0242615	2.021024	2.0257902	1.550715	1.4534614	14	7	1	1.5805374	19.604084	12.829555	11.958407	10.13663	7.861228	5.2444797	19.604084	12.829555	11.958407	10.13663	7.861228	5.2444797	0.72607714	0.44239843	0.28472397	0.18430236	0.11560629	0.074921139	3.7193093	229.84657	21.587862	9.1353359	7.0123992	7.304162	0.5936802	0.35619119	0.1796993	0.098521829	77.25	0	0	0	3	0	0	0	0	0	27	29	18	18	3	3	1	1	33	-15	0.66666669	-1.6666666	0.16666667	401.80637	36.94923	364.85715	38.105267	28.7836	75.941307	46.701195	32.102867	10.364537	4.6994457	0	17.775217	147.33293	9.7519655	30.791382	61.463577	18.28244	0	0	53.205711	51.12484	105.74989	52.398151	1.5879186	9.7590303	7.6914635	0	61
62	O=C1N(C)C(=N[C@]1(c1cc(nc(c1)CC)CC)c1cc(ccc1)-c1cncnc1)N	BACE_62	1	Train	7.5228786	400.47629	2.8536999	5	0	5	30	1	1	4	97.360001	66.585999	115.4583	53.415001	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	2	0	9	0	0	2	6	0	1	0	1	0	0	0	0	0	0	1	3	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	12.834	5.0650001	0	30.4282	0	0	2.3787999	13.1317	0	-0.24349999	0	9.5923004	0	0	0	0	0	0	6.7291002	18.014099	2.9624	0	0	17.0173	0	0	0	0	0	0	0	0	0	0	0	4.2779999	2.5325	0	3.3808999	0	0	1.1894	2.1886001	0	-0.24349999	0	9.5923004	0	0	0	0	0	0	6.7291002	6.0047002	2.9624	0	0	17.0173	0	0	0	0	0	0	0	0	0	0	0	162	406	198	443	55	21.671013	1.9047619	2.0593021	0.21481292	2209	5.0781608	27.345858	24	2.6438801	0.19289124	692.50128	126.2074	149.13086	64	9506	15379	25.302221	11	9766	25075	147.26666	95	1568	120	28.812737	6.5718832	2.4987493	600	281	9.3666668	1.3244444	17.332033	9.9891872	7.298142	5.4879947	3.6768749	2.41432	0.57773441	0.30270267	0.15204462	0.079536155	0.040854163	0.022149725	1728.7	143.11107	3.1621072	1080	0.90810794	7	4.2222223	3.3611112	2.0022223	1.6255555	1.1928798	0.69104308	0.32175925	0.20281635	0.074278131	0.21212122	0.087962963	0.061111111	0.03640404	0.027551789	0.021301424	0.014396731	0.0091931215	0.0088181021	0.0053055808	0.4788605	8145	73.850533	126.2074	90.214584	0	0	15.5	94	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1748.0178	1748.8905	1748.155	1956.3549	2012.6205	2.026073	2.0251241	2.0259247	1.8285774	1.7828897	12	6	1	1.6083196	21.302753	14.489568	12.915849	11.818025	9.4695644	6.9097266	21.302753	14.489568	12.915849	11.818025	9.4695644	6.7097425	0.71009183	0.43907779	0.26908019	0.17127572	0.10521738	0.064516753	3.8356044	290.65274	23.168043	9.8680553	6.9976859	7.6207848	0.58355337	0.36790746	0.20449154	0.12110659	66.583336	0	0	1	3	0	0	0	0	0	30	33	23	23	4	4	1	1	42	-19	0.76666665	-1.6521739	0.17391305	486.92743	0	486.92743	54.558132	45.37352	106.60201	21.84379	18.911983	13.263793	9.976306	0	0	216.39789	0	40.23315	28.590353	0.44725937	0	46.35144	41.317478	188.54089	86.097252	44.097675	3.2717392	7.9801702	0	0	62
63	O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CCCC(C)C)(C)C)Cc1ccccc1	BACE_63	1	Train	7.4814858	537.75647	3.6475	3	4	15	39	2	2	3	98.279999	83.750999	158.05479	69.148003	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	5	9	0	8	3	0	2	4	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	2	0	0	0	0	0	0	0	0	0	0	0	26.961201	27.839199	0	32.178699	6.0693998	0	3.0332	10.2372	0	2.3764	0	0	5.9615998	0	12.6404	0	0	0	0	0	3.7290001	0	18.8011	35.558899	0	0	0	0	0	0	0	0	0	0	0	5.3922	3.0932	0	4.0222998	2.0230999	0	1.5166	2.5592999	0	2.3764	0	0	5.9615998	0	6.3202	0	0	0	0	0	3.7290001	0	18.8011	17.7794	0	0	0	0	0	0	0	0	0	0	0	194	415	219	414	55	26.235361	1.8069499	1.9595239	0.19523446	5408	7.2982454	35.189976	22	3.0924332	0.21551074	28001.846	166.60919	218.52815	83	22243	31537	48.239315	12	22352	43902	277.33334	186	3562	227	39.918079	6.5975213	2.0600836	1083	524	13.435898	2.0591717	24.503088	14.642321	11.99933	7.5398645	4.8842545	3.1900778	0.62828434	0.35712978	0.21427375	0.11424037	0.063431874	0.035445306	4944.3999	214.77731	5.7645574	180	1.0713893	9.5	4.2222223	2.375	2.1344445	1.7427778	1.0236281	0.77522677	0.65810031	0.46249998	0.34221199	0.23170732	0.075396828	0.043181818	0.03811508	0.02766314	0.015278031	0.012920446	0.011154242	0.0078389831	0.0062220367	0.46325588	28206	89.931572	166.60919	115.00578	0	0	21	36	66	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	0	4712.4287	4717.3838	4713.2041	5889.854	6208.3828	1.8744862	1.8724707	1.8741726	1.4973761	1.4203433	17	9	0.8888889	1.6289653	28.415638	18.57452	17.13306	12.664233	9.4448366	6.9704528	28.415638	18.57452	17.13306	12.664233	9.4448366	6.5843701	0.7286061	0.45303705	0.30594751	0.19188233	0.12266021	0.07746318	4.7132249	364.4646	33.501488	16.588648	16.280331	14.249856	0.57579362	0.31128326	0.15777117	0.09107016	83.75	0	0	1	2	0	0	0	0	0	39	41	17	17	3	3	1	1	31	-14	0.43589744	-1.6470588	0.17647059	792.44092	1.7809315	790.65997	106.22495	80.027122	111.25114	0	5.0038033	9.3687267	0	0	0	480.56516	18.41943	42.655674	7.2262611	0	0	78.266518	67.115112	389.00192	113.71822	27.514008	0	23.859961	0	24.663788	63
64	O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCCc3cc(C2)ccc3)CC12CCC2	BACE_64	1	Train	7.4436975	505.7113	4.9962001	3	3	5	37	3	3	5	75.169998	73.250999	146.6424	65.448997	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	1	14	0	7	3	0	1	5	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	4.9164	45.98	0	31.2264	5.7804999	0	2.0827999	15.9773	0	1.6579	0	0	5.7220001	0	6.6609998	0	0	0	0	0	0	0	18.728701	18.621	9.9645004	0	0	0	0	0	0	0	0	0	0	4.9164	3.2843001	0	4.4608998	1.9268	0	2.0827999	3.1954999	0	1.6579	0	0	5.7220001	0	6.6609998	0	0	0	0	0	0	0	18.728701	18.621	9.9645004	0	0	0	0	0	0	0	0	0	0	196	381	229	398	59	27.909338	2.0273972	2.1261363	0.18928894	4458	6.6936936	33.422039	27	2.969079	0.20872492	108.65082	161.02879	202.37589	78	19628	26555	34.622353	11	21067	38190	240.97298	171	2589	156	33.604443	5.8149529	1.9597174	1025	467	12.621622	1.7268078	22.514057	14.738963	11.679579	8.3239956	6.5045042	4.5411625	0.60848808	0.35948691	0.20490488	0.11723938	0.067755252	0.040546093	3389.957	302.26303	5.3399591	11200	1.0784607	8	3.1111112	2.625	2.2533333	1.1875	0.9534694	0.73090279	0.39833713	0.35249999	0.25201508	0.19512194	0.056565657	0.044491526	0.037555557	0.018554688	0.014897959	0.012388183	0.0079667419	0.0080113634	0.0054785889	0.39555362	21553	89.361259	161.02879	110.9753	0	0	18.5	4	26	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	0	3974.8333	3977.6438	3975.3286	4738.6074	4935.6885	1.3641179	1.3631091	1.3639432	1.1425848	1.0968847	16	8	1	1.2186579	25.666716	18.032738	16.168205	12.953284	11.016544	8.3673429	25.666716	18.032738	16.168205	12.953284	10.553156	8.3673429	0.69369501	0.43982288	0.28365272	0.18244062	0.11470821	0.074708425	4.6585226	365.83777	28.525877	14.578512	11.955185	11.239591	0.57570785	0.33143151	0.17852466	0.104234	73.25	0	1	0	3	0	0	1	0	0	37	41	30	33	5	2	0.40000001	2.5	64	-31	0.8108108	-2.0666666	0.06666667	697.85431	1.7809315	696.07336	83.934471	71.823029	68.80648	9.7519655	10.58502	5.0651884	0	0	0	447.88812	28.171394	24.717337	0	0	0	66.553795	59.838543	340.5882	108.39716	28.755558	0	16.168497	0	24.663788	64
65	S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])COc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C	BACE_65	1	Train	7.4317985	879.87891	2.0102	7	5	19	62	4	5	4	271.88	186.754	213.1469	97.474998	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	1	1	1	0	0	0	1	0	0	5	2	0	14	5	0	6	10	0	0	0	0	0	0	4	0	0	0	0	0	1	0	1	6	1	0	2	2	2	0	0	0	1	0	0	19.7423	2.3222001	0	39.661098	2.6457	0	-0.80879998	8.0039997	0	0	0	0	0	0	20.451099	0	0	0	0	0	2.7532001	0	17.5021	105.5227	8.4830999	0	26.471201	36.288898	34.407799	0	0	0	-3.1454999	0	0	3.9484999	1.1611	0	2.8329	0.5291	0	-0.1348	0.80040002	0	0	0	0	0	0	5.1128001	0	0	0	0	0	2.7532001	0	17.5021	17.587099	8.4830999	0	13.2356	18.1444	17.203899	0	0	0	-3.1454999	0	0	316	1048.0237	362	853.76923	99	40.111855	1.7182448	1.9097368	0.15789327	18909	9.9994707	50.612453	37	3.5880153	0.1848775	4.4243124e+010	323.77893	396.41901	140.16667	77824	146328.39	100.64516	24	79245	278510.38	609.96771	407	12584	442	149.83617	6.9468231	5.6859121	2379	1151	18.564516	2.6935484	34.232063	19.402441	15.261959	9.7704315	6.0839467	3.3981411	0.55213004	0.29849908	0.16410708	0.088021904	0.045066271	0.023598203	17397	714.03088	8.1641512	1296	0.89549726	18	7.7777777	5.125	4.3911109	3.0555556	2.0416327	1.640625	1.4058957	1.154375	0.80553001	0.27692309	0.083632022	0.051767677	0.043476347	0.028825996	0.018904006	0.014266305	0.01222518	0.0097006299	0.0069442242	0.53972125	131677	154.79579	323.77893	194.08975	0	0	38.027779	80	545	38	110	0	0	731	133	314	0	0	0	26	0	4	0	0	0	15727.662	15917.565	15726.651	21363.066	22604.975	1.7587366	1.7397813	1.7587283	1.3030868	1.2319546	24	12	1	1.47346	46.300949	29.907211	29.731026	21.703522	16.764826	11.399821	46.050949	29.012875	28.320341	20.902658	16.343231	11.108301	0.74275726	0.44635192	0.3045198	0.18831223	0.12106097	0.077140979	6.0827417	706.97272	54.98291	25.664568	21.920927	22.759882	0.59623659	0.33114183	0.16328292	0.089925922	182.30556	0	0	0	4	0	0	0	0	0	62	65	24	24	4	4	1	1	44	-20	0.38709676	-1.6666666	0.16666667	1006.6259	50.27346	956.35236	140.40811	136.98862	232.4072	9.7519655	12.076447	25.794264	0	0	35.550434	413.6488	112.5406	71.753342	62.408741	33.175568	0	63.511436	67.740059	253.8598	250.37076	51.733955	0	39.531593	0	0	65
66	O=C(N[C@H](C(=O)[O-])C)[C@@H]1CCC[C@H]1[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C	BACE_66	1	Train	7.4089355	641.73358	-3.5999999	6	7	19	45	8	8	1	287.62	135.49899	151.9334	62.721001	1	1	0	0	1	0	1	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	1	0	0	0	0	0	0	0	5	7	0	0	10	0	7	0	0	0	1	1	0	0	4	0	0	0	0	0	0	0	1	5	0	0	2	2	0	0	0	0	0	0	0	23.146799	15.7141	0	0	10.9676	0	4.2114	0	0	0	7.8404002	9.6538	0	0	22.939301	0	0	0	0	0	0	0	18.9139	91.920601	0	0	28.5021	38.608601	0	0	0	0	0	0	0	4.6293998	2.2449	0	0	1.0968	0	0.60159999	0	0	0	7.8404002	9.6538	0	0	5.7347999	0	0	0	0	0	0	0	18.9139	18.3841	0	0	14.251	19.3043	0	0	0	0	0	0	0	214	661	240	536	66	26.301027	1.5976331	1.7940351	0.19499059	8001	8.0818186	39.421257	20	3.3609571	0.20813106	4.8967859e+008	203.06421	263.35599	103	30992	57361	60.124443	17	29460	100382	355.60001	246	4932	279	104.57421	6.478116	3.1184072	1407	719	15.977777	2.291358	26.629156	15.266997	12.555281	7.8753142	4.905499	3.5589125	0.59175903	0.3392666	0.20250453	0.11091992	0.062094927	0.037072007	7864.7998	0	7.3290534	5	1.0177999	12.5	6.2222223	3.4305556	3.21	2.0799999	1.4807256	1.3507653	0.9513889	0.5906173	0.60198343	0.27777779	0.10035843	0.051978115	0.043378379	0.025679013	0.018280562	0.017098295	0.012518275	0.0080906479	0.0094059911	0.55515951	46457	104.10809	203.06421	133.06541	0	0	29	109	512	0	0	0	0	491	0	0	0	0	0	0	0	0	0	0	0	7326.9287	7335.5049	7328.3481	9498.459	10072.631	3.3529003	3.3488994	3.3522525	2.5928793	2.4455767	21	11	0.90909094	3.0825317	34.593128	20.846928	19.826586	13.760352	9.6118689	7.8431587	34.593128	20.846928	19.826586	13.760352	9.6118689	7.4570761	0.76873618	0.46326506	0.31978363	0.19380778	0.12166923	0.081945889	4.8174529	429.45563	43.022221	21.164412	17.818182	20.234222	0.5860582	0.31608877	0.15217224	0.088668771	131.5	0	0	1	0	0	0	0	0	0	45	45	5	5	1	1	1	1	9	-4	0.11111111	-1.6	0.2	903.09198	57.334869	845.75714	176.36076	16.638498	282.7525	0	0	0	0	0	0	427.34024	109.85004	116.10273	13.558003	0	0	45.672256	23.597134	386.02173	51.712654	71.172615	8.3001413	32.128838	7.9801702	36.995682	66
67	FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(NCC)c1)Cc1ccccc1	BACE_67	1	Train	7.3979402	569.6377	3.0978999	3	4	13	41	2	2	4	98.279999	106.752	151.9615	68.954002	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	1	7	0	12	2	0	2	6	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	2	0	0	0	0	3	0	0	0	0	0	0	4.5429001	16.797001	0	42.052101	2.1668999	0	2.5504	11.7589	0	-3.8524001	0	0	4.6789999	0	11.9145	0	0	0	0	0	3.5346999	0	17.5881	34.467701	0	0	0	0	47.464298	0	0	0	0	0	0	4.5429001	2.3996	0	3.5043001	1.0834	0	1.2752	1.9598	0	-3.8524001	0	0	4.6789999	0	5.9572001	0	0	0	0	0	3.5346999	0	17.5881	17.233801	0	0	0	0	15.8214	0	0	0	0	0	0	210	609	241	546	61	28.720268	1.8707224	2.0147483	0.18659747	6276	7.6536584	36.722366	26	3.1025624	0.21549164	10629.041	179.7478	233.88165	91.5	26520	46365	51.613327	13	27467	82822	306.14633	206	4106	209	66.887024	6.5114236	5.67414	1184	560	13.658537	2.1225462	22.954819	13.837259	10.211485	7.0678544	4.6718736	2.9767051	0.55987364	0.31448317	0.1674014	0.094238058	0.052492961	0.029767051	5580.3335	342.28448	6.2949462	1080	0.94344944	9.5	4.4444447	2.625	2.2144444	1.6316667	1.0840362	0.59119898	0.60871756	0.48499998	0.28456482	0.21590909	0.072859749	0.043032788	0.036907408	0.025494792	0.016938066	0.0095354673	0.01049513	0.0079508191	0.0046649971	0.4391233	34362	96.667557	179.7478	123.68816	0	0	23.75	36	66	0	138	0	0	22	0	114	0	0	0	0	0	6	0	0	0	5285.3335	5293.2451	5282.063	6808.3262	7249.6685	1.5890107	1.5868407	1.5896004	1.2466781	1.1749845	17	9	0.8888889	1.3449254	29.407202	19.63438	18.17058	14.032143	10.780818	7.7182775	29.407202	19.63438	18.17058	14.032143	10.780818	7.3321948	0.71724886	0.44623592	0.29787835	0.18709522	0.12113279	0.077180997	4.9302382	399.01132	33.711288	16.225069	15.399996	13.340682	0.58002323	0.32646927	0.1696692	0.096341088	106.75	0	0	1	3	0	0	0	0	0	41	44	23	23	4	4	1	1	42	-19	0.56097561	-1.6521739	0.17391305	702.58099	1.7809315	700.80005	59.237293	119.59846	111.25114	0	64.35173	9.3687267	0	0	0	338.77362	18.41943	42.655674	7.2262611	54.055416	0	78.945702	52.041302	179.00742	186.57935	33.690342	0	23.859961	0	26.100143	67
68	O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_68	1	Train	7.3979402	386.44641	3.2032001	4	0	4	29	1	1	4	80.809998	65.085999	111.4188	52.888	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	0	0	11	0	0	2	6	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	11.5851	0	0	37.761398	0	0	2.2544	12.6636	0	-0.29640001	0	9.4516001	0	0	0	0	0	0	6.5665002	5.7628999	2.8903	0	0	16.6803	7.8822999	0	0	0	0	0	0	0	0	0	0	3.8617001	0	0	3.4329	0	0	1.1272	2.1106	0	-0.29640001	0	9.4516001	0	0	0	0	0	0	6.5665002	5.7628999	2.8903	0	0	16.6803	7.8822999	0	0	0	0	0	0	0	0	0	0	158	402	194	430	54	20.977865	1.9016393	2.061378	0.21833299	2052	5.0541873	26.690245	24	2.6674366	0.20002365	684.94012	119.77793	142.97787	62	8881	14574	24.606421	11	9159	24308	141.51724	92	1436	116	26.54434	6.4398975	2.4919806	608	283	9.7586203	1.353151	16.58634	9.2666283	7.0514874	5.3278861	3.6449158	2.1522849	0.57194281	0.28958213	0.15003164	0.078351267	0.041895583	0.021100832	1571.3334	134.35522	3.1461463	1080	0.8687464	6.5	4.8888888	3.2361112	1.8644444	1.5075001	1.1045805	0.65196288	0.36107174	0.19719136	0.10305071	0.203125	0.10401891	0.059927985	0.035854701	0.028990384	0.023012094	0.015522925	0.010619757	0.0085735368	0.0085875588	0.4896453	7621	70.933144	119.77793	87.294685	0	0	15	30	49	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	1596.5714	1597.3956	1596.7422	1864.5504	1929.8733	2.0072947	2.0063472	2.0071077	1.7593466	1.7086184	13	7	0.85714287	1.5732152	20.595648	13.968399	12.618859	11.632292	9.3527498	6.387557	20.595648	13.968399	12.618859	11.632292	9.3527498	6.1875725	0.71019471	0.43651247	0.26848638	0.17106313	0.10750287	0.063789412	3.7884891	276.46378	22.203125	9.2403803	6.4910836	7.074666	0.590047	0.37388012	0.20380645	0.11227528	65.083336	0	0	1	3	0	0	0	0	0	29	32	23	23	4	4	1	1	42	-19	0.79310346	-1.6521739	0.17391305	459.47595	0	459.47595	48.332359	71.11351	76.956314	31.595757	21.558237	5.0651884	0	0	0	204.85458	9.7519655	40.23315	9.7068186	0.44725937	0	51.479984	45.655769	114.55614	156.32124	20.071724	3.2717392	7.9801702	0	0	68
69	Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C(F)(F)F)[C@@H]1F)N)C	BACE_69	1	Train	7.3979402	439.33881	3.3197999	5	1	5	31	3	3	3	113.39	102.335	96.065498	43.195999	1	0	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	0	6	2	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	5	0	0	0	0	0	0	3.0287001	0	0	13.8812	-3.9008	2.4507999	-0.020099999	2.8501999	0	-6.0335002	0	8.2256002	0	0	3.9614999	0	9.8178997	0	5.2392998	4.9159999	0	0	0	14.4947	5.9108	0	0	0	81.6231	0	0	0	0	0	0	3.0287001	0	0	2.3134999	-1.9504	2.4507999	-0.0101	0.56999999	0	-3.0167999	0	8.2256002	0	0	3.9614999	0	9.8178997	0	5.2392998	4.9159999	0	0	0	14.4947	5.9108	0	0	0	16.3246	0	0	0	0	0	0	166	650	197	541	55	20.284718	1.7222222	1.9238834	0.22203197	2734	5.87957	28.806864	24	2.9456589	0.2228065	43373.656	126.82362	159.70694	74	11370	24700	29.3923	13	11375	52981	176.3871	124	1624	160	80.886749	6.864327	6.3702407	762	367	11.83871	1.735692	15.744112	8.6574745	6.772059	4.610312	3.0233731	1.6638153	0.50787461	0.26234773	0.13544118	0.072036125	0.036870401	0.018694554	2213.6667	120.21204	4.7021937	216	0.78704315	10	5.3333335	3.375	2.9066665	1.5	0.91591835	0.6388889	0.43109095	0.294375	0.26823792	0.30303031	0.10666667	0.061363637	0.053827159	0.029411765	0.022339473	0.016381767	0.013471592	0.010150862	0.010316843	0.61664325	12101	73.688988	126.82362	93.970779	0	0	20.5	72	63	0	203	0	0	9	0	63	0	0	0	0	0	44	0	0	0	2194.7261	2199.4126	2189.8494	2906.0032	3130.7114	2.0703433	2.0665705	2.0737655	1.6014054	1.4987097	15	8	0.875	1.6685064	22.974327	14.451563	14.476905	11.33081	9.1359453	6.3595786	22.974327	14.451563	14.476905	11.33081	9.1359453	6.3595786	0.74110734	0.43792614	0.28953812	0.1770439	0.11141397	0.071455941	3.896194	284.58865	25.331141	9.9076052	7.6193581	8.0958366	0.60643882	0.35313374	0.18019962	0.10187115	102.33334	0	0	0	3	0	0	0	0	0	31	33	18	18	3	3	1	1	33	-15	0.58064514	-1.6666666	0.16666667	440.76938	0	440.76938	32.248905	37.363598	93.388649	20.673861	86.158287	10.364537	4.6994457	0	17.775217	138.09689	9.7519655	30.791382	61.463577	72.33786	0	0	53.205711	51.12484	87.955177	52.398151	2.5688317	9.7590303	7.6914635	1.7213943	69
70	Fc1c(cccc1OC)-c1cc(ccc1)[C@]1([NH+]=C(N2CC(F)(F)CN=C12)N)c1ccncc1	BACE_70	1	Train	7.3899999	452.4516	1.8108	3	0	4	33	1	1	5	77.709999	82.335999	114.3468	54.971001	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	1	2	0	11	0	0	2	6	0	2	0	1	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	3	0	0	0	0	0	0	3.3539	1.7357	0	36.624802	0	0	3.7925	9.5149002	0	-1.5474	0	9.9432001	0	0	0	0	0	0	6.3306999	5.7452998	3.0441	0	0	0	7.3010001	0	0	0	53.453499	0	0	0	0	0	0	3.3539	0.86790001	0	3.3295	0	0	1.8961999	1.5858001	0	-0.7737	0	9.9432001	0	0	0	0	0	0	6.3306999	5.7452998	3.0441	0	0	0	7.3010001	0	0	0	17.817801	0	0	0	0	0	0	186	551	229	530	63	24.443602	1.9411764	2.097435	0.20226344	2857	5.410985	29.593468	30	2.6802726	0.18776286	584.78802	146.86827	169.4184	74	12522	22772	29.195593	13	13176	43116	173.15152	115	1919	140	52.42001	7.0137224	4.2542734	734	336	10.181818	1.3498622	17.7262	10.304175	7.98068	5.9501615	4.3385763	2.7070239	0.53715754	0.27849123	0.14251214	0.074377015	0.0394416	0.020052029	2129.7012	211.64026	3.4269304	6264	0.83547372	8	5.3333335	3.9861112	2.5616667	1.4938889	1.1405442	0.85246599	0.55054015	0.36875772	0.23028466	0.21621622	0.095238097	0.063271604	0.039410256	0.022634679	0.020009547	0.016393576	0.011968263	0.0097041503	0.0092113866	0.4948464	11257	84.541039	146.86827	100.76737	0	0	18.5	39	47	0	92	0	0	0	0	27	0	0	0	0	0	24	0	0	0	2234.8333	2237.9866	2231.7593	2766.6082	2927.157	1.8096858	1.8076135	1.8114159	1.511444	1.4425297	13	7	0.85714287	1.4249578	23.216969	15.854139	15.051887	13.035268	11.244865	8.3472214	23.216969	15.854139	15.051887	13.035268	11.244865	8.1472378	0.7035445	0.42849025	0.26878369	0.16294084	0.10222605	0.062671058	4.0608726	344.03726	24.514957	9.7023849	7.1716943	7.2076831	0.59532994	0.36423528	0.20887889	0.12333837	84.833336	0	0	1	4	0	0	0	0	0	33	37	27	29	5	3	0.60000002	1.6666666	55	-26	0.81818181	-1.925926	0.11111111	482.71606	5.2446146	477.47144	44.161297	71.11351	70.709793	30.322231	18.911983	10.745362	36.036945	0	17.775217	182.93971	9.7519655	19.148586	71.909821	0.44725937	0	42.899986	36.276318	41.786266	201.54718	31.598284	13.020271	0	-7.3799906	21.710098	70
71	O=C(N[C@H]([C@H](O)C[NH2+][C@H]1CC(Cc2nn(cc12)CC(C)(C)C)(C)C)Cc1ccccc1)C	BACE_71	1	Train	7.3565474	441.6293	1.8778	3	3	9	32	3	3	3	83.760002	67.167	128.1886	56.452999	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	6	5	0	6	3	0	1	3	0	2	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	30.7871	15.7904	0	24.498501	5.5503998	0	1.5712	9.6301003	0	4.3483	0	0	5.6657	0	6.0493999	0	0	0	0	8.0457001	0	4.5153999	17.9776	16.535101	0	0	0	0	0	0	0	0	0	0	0	5.1311998	3.1580999	0	4.0830998	1.8501	0	1.5712	3.21	0	2.1740999	0	0	5.6657	0	6.0493999	0	0	0	0	8.0457001	0	4.5153999	17.9776	16.535101	0	0	0	0	0	0	0	0	0	0	0	168	339	190	343	45	21.265547	1.7614679	1.9436125	0.21685115	3124	6.2983871	29.836584	23	2.8866982	0.22860627	22971.514	127.91745	168.16145	68	12992	18462	33.140625	12	13073	26021	195.25	139	1800	130	28.120033	5.0191331	1.9748009	790	380	11.875	1.5859375	20.558926	11.804492	11.476474	6.1384501	4.6967707	3.0682554	0.64246643	0.34719095	0.22952949	0.10961518	0.064339325	0.035677388	2716.2012	143.02939	5.3353877	174	1.0415728	10.5	3.1111112	2.9444444	2.1416667	1.5461111	0.837551	0.89416808	0.39910871	0.41312498	0.30293643	0.30882353	0.062222224	0.065432101	0.044618055	0.032210648	0.018612245	0.019438436	0.0097343586	0.012150735	0.0079720113	0.57324231	14419	73.390976	127.91745	92.536308	0	0	17	29	48	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	2729.6165	2732.291	2730.0378	3378.2039	3556.1917	1.8132008	1.8113954	1.8129191	1.4665537	1.3937881	15	8	0.875	1.5885935	23.518297	14.916435	15.542691	9.9156952	8.4367666	6.2997932	23.518297	14.916435	15.542691	9.9156952	8.4367666	5.9970441	0.73494679	0.43871868	0.31085381	0.17706598	0.11557214	0.074037582	4.1310983	284.42145	26.602076	11.16	12.888889	9.2774744	0.59631699	0.29413337	0.16186947	0.098627806	67.166664	0	0	1	2	0	0	0	0	0	32	34	15	16	3	2	0.66666669	1.5	30	-14	0.46875	-1.8666667	0.13333334	650.30768	1.7809315	648.52673	97.715881	45.011761	92.886002	10.921895	5.29251	0	4.988153	0	0	393.49149	18.41943	26.504679	0	11.530024	0	94.428604	-3.551821	306.39438	126.99455	28.755558	7.9801702	8.1883268	0	24.663788	71
72	Clc1cc(cc(Cl)c1NC(=O)C)CNC(NC(=O)Cn1c2cc(ccc2cc1)C#N)=N	BACE_72	1	Train	7.3565474	457.31259	2.9079001	4	2	7	31	0	0	3	122.8	80.891998	116.0676	53.792	1	1	0	1	0	1	1	1	1	0	0	0	0	1	1	0	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	1	2	0	7	0	1	3	5	2	0	0	0	0	1	3	0	1	0	0	0	0	1	0	2	0	0	0	0	0	0	0	0	0	2	0	3.2097001	2.9702001	0	21.2384	0	2.8552999	2.3887	6.4503999	3.6170001	0	0	0	0	11	13.3398	0	10.41	0	0	0	0	3.0620999	0	29.094299	0	0	0	0	0	0	0	0	0	15.0463	0	3.2097001	1.4851	0	3.0341001	0	2.8552999	0.79619998	1.2901	1.8085001	0	0	0	0	11	4.4466	0	10.41	0	0	0	0	3.0620999	0	14.5472	0	0	0	0	0	0	0	0	0	7.5232	0	158	435.20987	182	433.22223	46	21.095648	1.8058252	1.9748744	0.21772262	3251	6.9913979	29.78808	20	3.2109995	0.26957741	7618.2773	117.86346	165.18129	67.666664	13657	23372.889	33.023933	11	13924	40301.086	209.74193	156	1666	135	39.922485	5.3256869	2.0607114	914	435	14.032258	2.0978148	16.422518	9.133256	6.7214189	4.3535895	2.8337088	1.7278069	0.52975863	0.27676535	0.14611781	0.076378763	0.040481556	0.021870973	2797.2415	151.90277	6.9169459	174	0.83029598	8	3.3333333	2.4791667	2.1727777	0.87888891	0.78861678	0.41149378	0.30285493	0.24249999	0.1225426	0.24242425	0.072463766	0.053894926	0.049381312	0.021972222	0.024644274	0.012859181	0.01121685	0.0089814812	0.0047131767	0.49783826	17339	68.815086	117.86346	98.560875	0	0	16.833334	101	92	0	0	94	0	12	0	0	28	0	0	0	0	0	0	0	4	2532.2478	2562.5081	2532.0127	3497.7278	3742.1423	1.7453437	1.7289686	1.745364	1.2626368	1.1784562	18	9	1	1.3727531	23.543242	15.33861	14.434772	11.104836	9.3025188	6.837153	22.543242	14.761259	13.69319	10.440982	8.4564581	5.969594	0.72720134	0.44731089	0.29767805	0.18317512	0.12080654	0.080670193	4.2207613	260.94186	26.515368	12.567368	11.741118	10.749302	0.58202767	0.3269335	0.1788954	0.10284168	80.888885	0	0	1	2	0	0	0	0	0	31	33	15	17	3	1	0.33333334	3	33	-16	0.48387095	-2.1333334	0.06666667	481.90305	0	481.90305	42.194962	51.479984	120.18996	10.921895	39.832325	8.5183029	4.2982249	0	0	204.46739	-0.30091545	58.436535	13.042606	18.28244	0	62.39415	47.502571	81.90612	135.15753	30.107586	19.414068	15.96034	0	0	72
73	Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)(C)C	BACE_73	1	Train	7.3279023	473.61829	4.2779999	2	3	9	34	2	2	3	65.940002	81.167999	130.00121	58.838001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	4	7	0	7	2	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	19.581499	22.9757	0	27.008699	2.5109	0	1.3796	10.0568	0	3.973	0	0	5.7628999	0	5.8326998	0	0	0	0	0	0	0	18.059	16.5091	0	0	0	0	34.826099	0	0	0	0	0	0	4.8954	3.2822001	0	3.8584001	1.2555	0	1.3796	2.0114	0	1.9865	0	0	5.7628999	0	5.8326998	0	0	0	0	0	0	0	18.059	16.5091	0	0	0	0	17.413099	0	0	0	0	0	0	176	425	202	388	53	22.651842	1.773913	1.946885	0.21011074	3550	6.3279858	31.131395	23	2.8217111	0.21455634	12882.381	141.36749	181.01149	74	14720	23386	32.941177	12	14802	36294	208.82353	148	2068	124	46.418785	5.6914639	2.3356333	800	386	11.352942	1.5882353	20.834641	12.339794	10.843616	7.0304523	5.1264138	3.0675898	0.61278355	0.34277207	0.20853107	0.11339439	0.065723255	0.037871476	3156.1667	156.69473	5.4692469	216	1.0283161	10.5	4.2222223	2.8125	1.7733333	1.7916666	1.0391836	0.78472221	0.57067269	0.33437499	0.31802875	0.29166666	0.081196584	0.053066038	0.033459119	0.033179011	0.01855685	0.015090812	0.012141973	0.0081554875	0.0081545832	0.54651254	16263	79.539177	141.36749	99.612694	0	0	19	4	14	0	28	0	0	5	0	30	0	0	0	0	0	4	0	0	0	3100.9346	3104.3674	3099.002	3737.2534	3923.8408	1.8887717	1.8868564	1.8895413	1.5790167	1.5087301	14	7	1	1.6591537	24.93251	15.981819	15.774277	11.203	9.302227	6.0944953	24.93251	15.981819	15.774277	11.203	9.302227	6.0944953	0.73330915	0.44393942	0.30335146	0.18069355	0.11925933	0.075240679	4.2040677	312.96967	28.453619	12.417217	11.225083	10.391611	0.59246033	0.32001439	0.1671875	0.093857393	81.166664	0	0	0	3	0	0	0	0	0	34	36	18	18	3	3	1	1	33	-15	0.52941179	-1.6666666	0.16666667	653.36938	23.105251	630.26416	79.791893	46.453693	68.80648	21.32432	7.938765	11.360349	0	0	35.550434	382.14346	18.41943	24.717337	35.550434	0	0	61.106525	36.54715	304.68671	108.20742	23.302103	7.9801702	8.1883268	0	24.663788	73
74	O=C1N(C)C(=N[C@@]12CC(Cc1c2cc(cc1)-c1cncnc1)(C)C)N	BACE_74	1	Train	7.318759	335.40289	1.9669	4	0	1	25	1	1	4	84.470001	55.501999	95.689903	42.805	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	2	0	6	0	0	2	4	0	2	0	1	0	0	0	0	0	0	1	2	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	13.6519	5.3442998	0	20.1005	0	0	2.7165999	9.2341995	0	1.872	0	9.5075998	0	0	0	0	0	0	6.8175998	11.0516	3.0583	0	0	16.706499	0	0	0	0	0	0	0	0	0	0	0	4.5506001	2.6721001	0	3.3501	0	0	1.3583	2.3085999	0	0.93599999	0	9.5075998	0	0	0	0	0	0	6.8175998	5.5258002	3.0583	0	0	16.706499	0	0	0	0	0	0	0	0	0	0	0	144	338	177	366	47	18.087494	1.875	2.0616357	0.23513149	1326	4.4200001	23.305948	25	2.428493	0.20327868	539.61841	98.678574	116.10381	53.5	5858	9379	18.016001	11	6057	15169	106.08	73	827	84	24.980934	6.0975204	2.1790037	441	203	8.1199999	1.1744	14.652768	8.3468332	7.7112923	5.1602354	3.9996212	2.6313021	0.58611071	0.29810119	0.17525664	0.084594019	0.047614537	0.025546622	919.41907	90.503975	2.4549086	1050	0.89430356	7.5	4.2222223	3.3611112	2.1738889	1.4902778	0.6980499	0.44621599	0.27993512	0.12906635	0.049382716	0.26785713	0.095959596	0.071513005	0.048308641	0.034657624	0.021153027	0.018592333	0.013996756	0.01075553	0.012345679	0.58279365	4382	61.190189	98.678574	73.806541	0	0	12.75	56	25	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1070.619	1071.2615	1070.7207	1225.1213	1266.7341	1.98133	1.9802573	1.9811615	1.7596411	1.7093188	10	5	1	1.6029077	17.819626	11.822934	11.945272	10.006471	8.4896288	6.283567	17.819626	11.822934	11.945272	10.006471	8.4896288	6.0835824	0.71278507	0.42224765	0.27148348	0.16404049	0.10106701	0.062077373	3.4454474	231.81586	18.367348	6.5578513	5.2584882	4.8180132	0.61023808	0.36246854	0.20292832	0.12189111	55.5	0	0	1	3	0	0	0	0	0	25	28	20	22	4	2	0.5	2	42	-20	0.80000001	-2	0.1	402.78958	0	402.78958	54.84317	12.655202	97.160233	21.84379	18.911983	13.263793	0	0	0	184.11142	0	30.791382	28.590353	0.44725937	0	37.771442	17.179159	178.56459	53.810783	44.097675	3.556777	7.9801702	0	0	74
75	O(C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N([C@@H](CCC(=O)N)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(OC)=O)C)C)Cc1ccccc1)C	BACE_75	1	Train	7.3115802	1007.2221	3.1884	12	6	28	72	8	8	3	276.17999	184.41701	266.63	112.741	1	1	0	1	1	0	1	1	0	1	0	1	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	11	9	0	10	10	0	9	2	0	1	0	1	0	0	4	0	0	0	0	0	3	0	1	9	2	0	0	0	0	0	0	0	0	0	0	51.1702	21.3008	0	39.379299	11.2043	0	12.2627	5.5300002	0	0.91670001	0	9.9729004	0	0	25.1689	0	0	0	0	0	12.0638	0	19.3997	176.6801	17.294201	0	0	0	0	0	0	0	0	0	0	4.6518002	2.3668001	0	3.9379001	1.1204	0	1.3625	2.7650001	0	0.91670001	0	9.9729004	0	0	6.2922001	0	0	0	0	0	4.0212998	0	19.3997	19.6311	8.6471004	0	0	0	0	0	0	0	0	0	0	354	988	402	881	111	45.081669	1.6842105	1.8703663	0.14893611	29019	11.353287	56.88237	36	3.7939863	0.18267573	2.0220507e+013	396.57492	480.59113	160	117090	193549	127.08796	26	117151	319286	806.08331	574	16710	524	140.16463	7.2759304	2.8939016	3213	1582	21.972221	3.1419754	43.767902	24.594172	20.261528	12.341227	8.1190996	5.1364522	0.60788751	0.33235368	0.19671386	0.10115759	0.055993792	0.032102827	28392.6	675.69977	11.077543	180	0.99706101	18.5	8.8888893	6.1805553	5.1122222	3.4272223	2.9868934	2.0625355	1.5490363	1.2987423	0.98755223	0.25	0.086299896	0.055680681	0.040573191	0.02501622	0.020599265	0.013480624	0.010757197	0.00927673	0.0072614136	0.51168382	232523	180.86923	396.57492	213.75833	0	0	43	273	990	0	0	0	0	830	0	0	0	0	0	0	0	0	0	0	0	26078.803	26115.207	26084.826	35291.82	37728.27	1.9892882	1.9865148	1.9888376	1.4807336	1.3866627	28	14	1	1.7957487	54.034077	33.734089	31.838467	23.204702	17.872278	12.41819	54.034077	33.734089	31.838467	23.204702	17.872278	12.032107	0.75047326	0.45586604	0.30911133	0.19020247	0.12325709	0.077626504	6.5617914	850.59363	66.280495	32.792912	27.440954	30.187923	0.5850364	0.3229486	0.16719219	0.090328254	184.41667	0	0	1	2	0	0	0	0	0	72	74	17	17	3	3	1	1	31	-14	0.2361111	-1.6470588	0.17647059	1406.3215	0	1406.3215	196.68768	104.34203	294.07071	19.503931	5.29251	0	0	0	0	786.42462	26.390463	172.8907	40.390213	0	0	127.02287	94.462967	586.91821	214.90131	60.535145	7.9801702	56.069351	8.3609953	10.399104	75
76	S1(=O)(=O)C[C@@H](Cc2cc(C[C@H](O)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_76	1	Train	7.309804	547.62567	2.6831999	3	4	9	37	4	5	3	125.61	108.251	133.58701	59.375	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	5	0	6	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	4	0	0	0	1	0	0	14.9315	8.9487	0	23.0348	1.9049	0	0	10.5298	0	-2.474	0	9.2701998	4.9101	0	0	0	0	0	0	0	0	0	31.452101	35.389	0	0	0	0	66.452301	0	0	0	-2.5395999	0	0	4.9772	1.7897	0	3.8390999	0.47620001	0	0	1.755	0	-1.237	0	9.2701998	4.9101	0	0	0	0	0	0	0	0	0	15.726	17.6945	0	0	0	0	16.6131	0	0	0	-2.5395999	0	0	198	577.02368	228	423.46155	60	23.462772	1.6754717	1.8853792	0.20644784	4718	7.084084	33.692253	28	3.1054406	0.22445314	989975.94	158.14983	204.30313	83.666664	19367	34585.77	43.813004	16	19349	59987.848	255.02702	180	2776	163	85.657036	6.4237742	6.1463313	1015	494	13.351352	2.2878013	21.393625	12.754996	11.786082	7.518734	5.464746	3.5105736	0.57820612	0.32705119	0.19643471	0.10896716	0.065840311	0.038158409	3993.6667	182.61346	5.9343772	216	0.98115361	13.5	5.5555558	3.5625	2.9200001	1.7777778	1.2636734	0.9548611	0.78533638	0.57687497	0.39240894	0.34615386	0.092592597	0.059374999	0.054074075	0.031746034	0.022169709	0.017051091	0.015398752	0.012018229	0.008918385	0.65057933	24705	87.703651	158.14983	116.30405	0	0	22.777779	9	52	11	62	0	0	41	15	134	0	0	0	37	0	27	0	0	0	3994.8511	4088.6162	3990.1284	4826.1094	4988.8179	1.8914002	1.8416495	1.892998	1.5916606	1.5519603	17	9	0.8888889	1.6038365	28.008783	17.812717	19.583286	13.637847	10.425294	7.9148192	27.758783	16.959164	18.297056	12.823072	9.3952637	6.9892759	0.75023741	0.43485036	0.30495092	0.18584163	0.11319595	0.075970389	4.3840017	350.88205	31.787863	12.417627	11.72336	10.668373	0.61843628	0.33067498	0.14803597	0.087569043	107.80556	0	0	0	3	0	0	0	0	0	37	39	18	18	3	3	1	1	33	-15	0.48648649	-1.6666666	0.16666667	648.48401	1.7809315	646.70313	54.331882	88.148872	94.907593	0	64.640434	10.364537	0	0	17.775217	318.31549	35.057926	12.853045	51.570648	54.055416	0	65.23716	21.714685	180.72266	147.03113	36.498634	0.98091304	16.376654	0	26.385181	76
77	Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)CF	BACE_77	1	Train	7.309804	407.32169	2.3978	5	1	5	29	1	1	3	113.39	92.668999	91.195	41.452	0	1	0	1	0	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	2	0	6	0	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	4	0	0	0	0	0	0	0	-0.73650002	0	13.4377	0	2.4388001	0.1605	2.1671	0	-5.3936	0	8.1773996	0	0	3.8710001	0	9.7679005	0	4.7603002	4.8759999	0	0	0	14.3415	6.1587	0	0	0	68.612396	0	0	0	0	0	0	0	-0.36829999	0	2.2395999	0	2.4388001	0.080300003	0.43340001	0	-2.6968	0	8.1773996	0	0	3.8710001	0	9.7679005	0	4.7603002	4.8759999	0	0	0	14.3415	6.1587	0	0	0	17.153099	0	0	0	0	0	0	154	590	185	495	53	19.473787	1.7755102	1.9571903	0.22660775	2258	5.5615764	27.193424	22	2.8623154	0.22511022	3312.8435	115.55012	145.80721	68.5	9462	20062	24.925089	11	9497	42229	155.72414	111	1297	140	73.248367	6.4760165	5.1500263	675	323	11.137931	1.6599287	14.625661	8.1169319	6.1297369	4.2958779	2.7524281	1.4696195	0.50433314	0.26183653	0.13325515	0.069288351	0.03528754	0.01770626	1826	105.77542	4.4883013	216	0.78550953	8.5	5.3333335	3.125	2.6488888	1.25	0.72897959	0.55729169	0.36986646	0.21437499	0.19395979	0.27419356	0.11594203	0.058962263	0.052977778	0.027173914	0.020249432	0.018576389	0.012754016	0.0076562497	0.008816354	0.5884856	9482	68.311096	115.55012	89.114754	0	0	18.75	72	63	0	143	0	0	9	0	48	0	0	0	0	0	25	0	0	0	1753	1756.9854	1749.4285	2388.8386	2586.0325	2.1309736	2.1267574	2.1342661	1.6034156	1.4927462	14	7	1	1.6643161	21.233841	13.719494	12.906442	10.946396	8.6717987	6.1616316	21.233841	13.719494	12.906442	10.946396	8.6717987	6.1616316	0.7322014	0.44256434	0.28057483	0.17655477	0.1111769	0.074236527	3.7703922	259.82208	23.428288	9.4963493	6.619976	7.6718345	0.59616363	0.36810866	0.19013271	0.10440888	92.666664	0	0	0	3	0	0	0	0	0	29	31	18	18	3	3	1	1	33	-15	0.62068963	-1.6666666	0.16666667	410.20554	36.94923	373.25632	33.655903	28.7836	75.941307	45.42767	32.102867	10.364537	40.736389	0	17.775217	125.41805	9.7519655	30.791382	97.500519	18.28244	0	0	42.899986	18.252514	109.87006	72.216103	-5.5363908	9.7590303	7.6914635	-1.2735245	77
78	Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C	BACE_78	1	Train	7.2923999	353.35031	1.9168	5	1	4	26	1	1	3	113.39	69.418999	91.540199	41.724998	1	1	0	1	0	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	2	0	6	0	1	2	5	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	4.0496998	3.974	0	16.068899	0	2.5757	1.4334	5.5785999	0	0.31330001	0	8.8140001	0	0	4.3399	0	9.8858995	0	6.177	5.1066999	0	0	0	14.626	7.3330998	0	0	0	17.566601	0	0	0	0	0	0	4.0496998	1.987	0	2.6781001	0	2.5757	0.71670002	1.1157	0	0.31330001	0	8.8140001	0	0	4.3399	0	9.8858995	0	6.177	5.1066999	0	0	0	14.626	7.3330998	0	0	0	17.566601	0	0	0	0	0	0	136	428	159	409	42	18.087494	1.8461539	2.0050578	0.23513149	1770	5.4461536	25.079435	19	2.8881545	0.24738155	345.19705	96.084709	127.24004	58	7527	14165	22.035503	9	7646	26652	136.15384	98	992	114	39.979576	6.3636484	2.1322281	600	284	10.923077	1.627219	13.991767	7.8681531	6.0150242	4.1254549	2.6858239	1.3708004	0.53814489	0.28100547	0.1503756	0.080891274	0.041965999	0.021758735	1408.3334	90.653526	4.4600763	216	0.84301639	7	3.7777779	2.25	1.6666666	0.9513889	0.56816328	0.43229166	0.27110103	0.13437499	0.16079992	0.25	0.094444446	0.053571429	0.043859649	0.028829966	0.018938774	0.016010802	0.011787001	0.0061079543	0.010049995	0.52355003	7349	58.492264	96.084709	78.690132	0	0	15	72	63	0	35	0	0	9	0	13	0	0	0	0	0	0	0	0	0	1371.4822	1373.5109	1370.8708	1797.3446	1916.856	1.9843303	1.9815425	1.9849652	1.5304288	1.4392736	14	7	1	1.5420567	18.733841	12.408834	11.52045	9.4377861	7.6695867	4.7001257	18.733841	12.408834	11.52045	9.4377861	7.6695867	4.7001257	0.7205323	0.44317263	0.28801122	0.18505463	0.11983729	0.074605167	3.6951518	215.49577	20.669699	8.9612007	7.475245	7.1240511	0.58855313	0.34506541	0.17796956	0.094620168	69.416664	0	0	0	3	0	0	0	0	0	26	28	18	18	3	3	1	1	33	-15	0.69230771	-1.6666666	0.16666667	397.60678	0	397.60678	40.966709	37.363598	93.388649	20.673861	32.102867	10.364537	4.6994457	0	17.775217	140.27191	9.7519655	30.791382	43.445107	18.28244	0	0	53.205711	77.489082	89.256058	57.934544	0	9.7590303	7.6914635	0	78
79	S(CC[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)CC(C)C)C	BACE_79	1	Train	7.2757239	544.79059	2.5397999	6	5	19	37	5	5	0	161.92999	89.832001	149.72501	59.703999	1	1	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	8	8	0	0	7	0	4	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	1	4	0	0	0	0	0	1	0	0	0	0	0	38.8741	23.8687	0	0	12.1703	0	6.8878999	0	0	0	0	0	0	0	25.055201	0	0	0	0	0	0	0	18.6408	73.924301	0	0	0	0	0	3.6176	0	0	0	0	0	4.8593001	2.9835999	0	0	1.7386	0	1.722	0	0	0	0	0	0	0	6.2638001	0	0	0	0	0	0	0	18.6408	18.4811	0	0	0	0	0	3.6176	0	0	0	0	0	164	400.44446	177	341	49	21.095648	1.5971223	1.768537	0.21772262	4830	7.2522521	33.856522	11	3.2438033	0.22630373	5422720	148.85999	205.06223	81	18165	27014.334	46.141708	11	16692	36405.332	261.08109	179	3037	231	57.530827	6.3291779	2.2469947	978	516	13.945946	2.274653	24.186762	13.642153	10.818616	6.0343661	4.0246277	2.5826833	0.65369624	0.37894869	0.23518731	0.12315033	0.071868353	0.040994972	4830	-114.9465	6.3278503	1	1.1368461	9.5	4	2.5	2.5599999	1.5	0.97959179	0.9375	0.5925926	0.47999999	0.36363634	0.2638889	0.086956523	0.05102041	0.045714285	0.023809524	0.016603252	0.016163792	0.010217113	0.0095999995	0.0077369437	0.52397376	25131	79.428825	148.85999	114.48441	249	2	22.444445	39	121	27	0	0	0	80	39	0	0	0	0	0	0	0	0	0	0	4408.4644	4471.9668	4409.1929	5640.1445	5921.7383	5.9105558	5.8376613	5.9095459	4.6103086	4.3854947	18	9	1	5.4098969	28.896795	17.917429	15.8272	10.271046	7.6243315	6.0132246	28.543242	17.313875	15.400423	9.9922066	7.3911753	5.7398715	0.77143896	0.480941	0.33479181	0.20392258	0.13198528	0.091109075	4.3436003	306.21872	37.5	21.273731	17.730486	21.561214	0.55849421	0.28903458	0.14788713	0.089973912	89.833336	0	0	0	0	0	0	0	0	0	37	36	0	0	0	0	0	0	0	0	0	0	0	842.68634	0	842.68634	141.67374	16.638498	152.0058	0	0	0	0	0	0	532.36829	16.638498	85.311348	13.558003	17.368519	0	66.283707	31.258135	497.52246	34.493179	40.143448	7.9801702	32.128838	0	0	79
80	Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C(F)F	BACE_80	1	Train	7.2676063	389.3313	2.0811	5	1	5	28	1	1	3	113.39	84.751999	91.3526	41.542999	0	1	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	2	0	6	1	1	2	5	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	3	0	0	0	0	0	0	0	2.4498	0	14.3419	-2.1861	2.4856	0.59869999	3.3439	0	-1.2977	0	8.3963003	0	0	4.0318999	0	9.8081999	0	5.2511001	4.9549999	0	0	0	14.4389	6.9152999	0	0	0	51.047501	0	0	0	0	0	0	0	1.2249	0	2.3903	-2.1861	2.4856	0.29929999	0.6688	0	-1.2977	0	8.3963003	0	0	4.0318999	0	9.8081999	0	5.2511001	4.9549999	0	0	0	14.4389	6.9152999	0	0	0	17.0158	0	0	0	0	0	0	146	534	173	459	48	19.186106	1.8162162	1.9842045	0.22830035	2096	5.5449734	26.516922	20	2.8797061	0.23262379	1081.6155	108.38387	139.67809	65	8821	18083	24.428572	10	8892	36946	149.71428	108	1168	130	60.85741	6.3903151	4.3790793	650	310	11.071428	1.6479592	14.325047	8.0932636	5.9661217	4.2197056	2.7905943	1.4613688	0.51160878	0.26977545	0.13874702	0.074029922	0.038758256	0.019484917	1693	101.45547	4.469563	216	0.80932635	7.5	4.2222223	2.5	2.1466665	1.1875	0.64816326	0.49479166	0.32048374	0.174375	0.17732884	0.25	0.098191217	0.052083332	0.046666667	0.027616279	0.019063625	0.017061781	0.011869769	0.0067067305	0.0088664424	0.52925938	8780	64.571487	108.38387	86.082436	0	0	17.5	72	63	0	107	0	0	9	0	39	0	0	0	0	0	12	0	0	0	1640.994	1644.1514	1638.4569	2171.0137	2332.1318	2.0575979	2.0540767	2.0599885	1.5842153	1.483785	14	7	1	1.6175193	20.31119	13.35221	12.254283	10.238966	8.2300634	5.579299	20.31119	13.35221	12.254283	10.238966	8.2300634	5.579299	0.72539967	0.44507366	0.28498334	0.17963098	0.11430644	0.07439065	3.7705228	243.02065	22.507435	9.7539873	7.2378817	7.8406157	0.58877552	0.35574803	0.18653493	0.10313515	84.75	0	0	0	3	0	0	0	0	0	28	30	18	18	3	3	1	1	33	-15	0.64285713	-1.6666666	0.16666667	406.00595	0	406.00595	30.660986	41.946434	93.388649	20.673861	32.102867	10.364537	40.736389	0	17.775217	118.35703	9.7519655	30.791382	79.482048	18.28244	0	0	42.899986	44.61676	94.79245	68.891983	-5.5363908	9.7590303	12.274301	0	80
81	O=C1N(CC[C@]12[N@H+](CCC2)CCC)[C@H](C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)Cc1ccccc1)C	BACE_81	1	Train	7.2596374	550.77509	1.4543999	3	3	13	40	5	5	4	90.690002	84.084	157.13361	70.596001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	1	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	4	10	0	9	4	0	2	3	0	1	0	0	1	0	1	0	0	1	0	0	1	0	1	2	0	0	0	0	0	0	0	0	0	0	0	20.1215	32.103901	0	37.901501	6.8674998	0	4.1008	9.6127996	0	1.5921	0	0	5.4029999	0	6.6771998	0	0	4	0	0	4.4885001	0	18.514601	39.490101	0	0	0	0	0	0	0	0	0	0	0	5.0303998	3.2104001	0	4.2112999	1.7169	0	2.0504	3.2042999	0	1.5921	0	0	5.4029999	0	6.6771998	0	0	4	0	0	4.4885001	0	18.514601	19.7451	0	0	0	0	0	0	0	0	0	0	0	206	420	243	426	64	28.027121	1.8677043	2.0151186	0.18889078	5927	7.5987182	36.085239	26	3.2641065	0.22070467	8186.4751	174.15746	226.83917	85	25111	34739	50.785	13	26045	49365	296.35001	201	3814	216	40.8885	6.6841168	2.0652022	1236	583	14.575	2.175	24.864895	15.339361	12.214124	9.1038027	6.0930367	4.3693681	0.62162238	0.35672933	0.20356873	0.11379753	0.066228658	0.040457111	5303.4668	333.14749	6.4015546	900	1.070188	8.5	5.5555558	3.2291667	2.3533332	1.5733334	1.0343311	0.66932398	0.60721374	0.43094906	0.33221915	0.19767442	0.092592597	0.05045573	0.038579233	0.026666667	0.018146159	0.011952214	0.01104025	0.0075605102	0.0059324848	0.45466778	32599	94.638985	174.15746	119.20668	0	0	21	33	57	0	0	0	0	18	0	0	0	0	0	0	0	0	0	0	0	5239.0713	5245.4614	5240.0615	6740.1602	7147.9722	1.4978253	1.4959455	1.4975353	1.1600695	1.0933526	19	10	0.89999998	1.3287266	28.700096	19.246056	17.119032	14.588229	10.884543	7.9838643	28.700096	19.246056	17.119032	14.588229	10.884543	7.4016585	0.71750236	0.44758272	0.28531718	0.18235287	0.11831025	0.075527124	4.8515344	388.41028	32.904274	15.643333	13.043945	12.868313	0.57889879	0.34829372	0.18331245	0.10064531	84.083336	0	0	2	2	0	0	0	0	0	40	43	21	22	4	3	0.75	1.3333334	41	-19	0.52499998	-1.8095238	0.14285715	795.83075	-1.718616	797.54932	101.18568	88.322083	107.05688	0	7.938765	0	0	0	0	491.3273	14.919882	42.655674	0.7049579	0	0	99.557152	31.09988	307.95419	219.67654	23.654478	-5.5363908	16.168497	7.9801702	36.995682	81
82	S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_82	1	Train	7.2596374	505.6402	2.7595999	2	3	8	35	3	4	4	95.150002	87.500999	132.3071	60.943001	1	1	0	1	1	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	5	0	8	4	0	0	4	2	1	0	0	1	0	0	1	0	0	0	0	0	0	1	2	0	0	0	0	2	0	0	0	1	0	0	15.1166	10.418	0	31.7967	2.8118	0	0	10.9012	4.1845002	1.8069	0	0	5.0654998	0	0	5.0686998	0	0	0	0	0	0	17.6961	35.5303	0	0	0	0	33.541901	0	0	0	-2.3259001	0	0	5.0388999	2.0836	0	3.9746001	0.70289999	0	0	2.7253001	2.0922	1.8069	0	0	5.0654998	0	0	5.0686998	0	0	0	0	0	0	17.6961	17.7652	0	0	0	0	16.771	0	0	0	-2.3259001	0	0	190	463.02368	221	363.46155	55	24.15592	1.8103448	1.9940528	0.2034643	4089	6.8722687	32.285847	28	3.1091909	0.23100227	16388.393	146.5386	190.18742	75.666664	17407	27677	39.742043	14	18009	44806.152	233.65715	166	2368	157	56.0047	5.8421731	5.0724263	983	462	13.2	2.2628572	20.767834	12.760638	11.663165	7.6586828	5.6601815	3.7413299	0.59336668	0.33580625	0.20461693	0.1109954	0.065059558	0.036679704	3339.5632	238.54869	5.7051816	1044	1.0074188	11	4.4444447	3.1666667	2.5238888	1.4344444	0.94362807	0.7170139	0.72989893	0.5031327	0.24303846	0.28947368	0.07797271	0.057575759	0.048536323	0.028126361	0.020077193	0.014632937	0.015529764	0.010937667	0.0065686069	0.5628624	20936	83.066124	146.5386	111.211	0	0	19.277779	9	37	11	32	0	0	12	6	64	0	0	0	20	0	2	0	0	0	3393.2769	3478.9639	3391.127	4003.426	4097.3501	1.5890418	1.5450745	1.5897039	1.3585858	1.3340297	17	9	0.8888889	1.3219283	25.630104	17.263189	18.216593	12.965411	10.83458	8.5574436	25.380104	16.409636	16.930363	12.150637	9.8045511	7.3291507	0.72514582	0.43183252	0.29702389	0.17609619	0.11269599	0.075558253	4.4088187	331.64401	28.391916	11.636243	11.754647	9.4392929	0.60482991	0.3240656	0.16902985	0.10201173	87.055557	0	0	1	3	0	0	0	0	0	35	38	21	22	4	3	0.75	1.3333334	41	-19	0.60000002	-1.8095238	0.14285715	609.54449	1.7809315	607.76355	53.350971	71.820168	93.218689	10.921895	12.541348	0	40.335167	0	0	327.35626	24.192556	0	69.832375	0	0	65.23716	30.294682	197.89909	152.91364	21.704178	10.035862	12.771164	0	24.663788	82
83	S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(OC)=O)C)C)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C	BACE_83	1	Train	7.2426038	1024.231	4.1897998	10	5	24	73	7	8	5	249.31	184.252	274.61349	121.917	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	8	7	0	18	8	0	7	6	0	0	0	0	0	0	4	0	0	0	0	0	3	0	1	9	1	0	0	0	0	0	0	0	1	0	0	34.477699	16.6751	0	67.462402	8.3746004	0	8.7955999	12.8751	0	0	0	0	0	0	24.1285	0	0	0	0	0	10.9238	0	18.838301	170.5016	8.0323	0	0	0	0	0	0	0	-2.9962001	0	0	4.3097	2.3822	0	3.7479	1.0468	0	1.2565	2.1458001	0	0	0	0	0	0	6.0321002	0	0	0	0	0	3.6413	0	18.838301	18.944599	8.0323	0	0	0	0	0	0	0	-2.9962001	0	0	370	1002.0237	427	870.76923	117	48.547405	1.769697	1.9445546	0.1435215	30233	11.504186	57.562382	42	3.8140421	0.18276075	7.5505721e+010	406.76129	489.2515	159.16667	125879	204413.31	130.95215	26	130060	342205.16	828.30139	590	17396	580	135.29427	7.2270827	5.6121655	3451	1649	22.589041	3.2497654	43.039299	25.01306	19.730528	13.334883	8.5216541	5.3213415	0.5895794	0.32484493	0.18269007	0.099514052	0.053595308	0.029895177	28543.467	1322.5824	11.033244	6480	0.97453481	17.5	9.333333	5.4305553	5.0766664	3.6911111	2.7419953	1.9531604	1.5646573	1.3156172	1.0578512	0.22727273	0.086419754	0.046415005	0.040940858	0.026942417	0.019041635	0.013108459	0.010865676	0.0092001203	0.0075024907	0.48020664	245800	186.65068	406.76129	226.47597	0	0	41.527779	204	774	75	0	0	0	676	131	0	0	0	0	0	0	0	0	0	0	26274.654	26509.02	26279.729	34537.398	36502.176	1.4353472	1.4241818	1.4350716	1.0972461	1.0378867	29	15	0.93333334	1.2554175	53.819611	35.462055	33.61274	26.222847	19.427437	13.717551	53.569611	34.567715	32.202057	25.421982	19.005842	13.039948	0.73383027	0.44893137	0.2981672	0.18971629	0.1195336	0.075375423	6.7930007	889.57483	64.32206	31.484051	26.1	27.741358	0.58688843	0.33671278	0.16993567	0.094204478	183.80556	0	0	1	4	0	0	0	0	0	73	77	29	29	5	5	1	1	53	-24	0.39726028	-1.6551725	0.1724138	1308.9003	41.122921	1267.7773	135.8221	159.12662	247.97723	50.874886	12.653861	4.6843634	0	0	0	697.76117	26.390463	125.56835	28.525923	33.175568	0	149.31142	86.87767	451.38684	303.11746	40.693581	0	55.491936	8.3609953	0	83
84	Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(-n2nccc2)ccc1	BACE_84	1	Train	7.2291479	483.5733	2.6335001	3	3	9	35	2	2	4	83.760002	84.917999	130.173	60.02	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	1	7	0	10	2	0	1	5	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	2	0	0	0	0	0	0	3.7737	21.913401	0	34.881802	2.3039	0	1.3029	8.4681997	0	1.7907	0	0	5.5209999	0	5.7104998	0	0	0	0	6.2322001	0	3.3548999	17.752501	16.2959	0	0	0	0	34.460701	0	0	0	0	0	0	3.7737	3.1305001	0	3.4881999	1.1519001	0	1.3029	1.6936001	0	1.7907	0	0	5.5209999	0	5.7104998	0	0	0	0	6.2322001	0	3.3548999	17.752501	16.2959	0	0	0	0	17.2304	0	0	0	0	0	0	182	483	211	453	53	25.136749	1.9178082	2.0507238	0.19945525	3873	6.5092435	32.006508	24	2.905041	0.21479425	1506.793	147.39973	188.34482	77	16610	27907	35.808979	11	17317	48169	221.31429	156	2286	137	46.958523	5.7034016	2.3464355	896	419	11.971429	1.689796	19.961119	12.196465	9.513772	6.9169545	5.0567107	3.0834658	0.57031769	0.32095963	0.17950512	0.10323813	0.060924228	0.033515934	3387.3333	241.96097	5.5974808	1080	0.96287882	8.5	3.7777779	2.3402777	1.6455555	1.5069444	0.88562357	0.64154619	0.47117504	0.31624228	0.28497091	0.22368421	0.071278825	0.044156186	0.029919192	0.026909722	0.015537255	0.011664476	0.0092387265	0.0073544714	0.0069505102	0.43974307	18270	82.708282	147.39973	105.80866	0	0	19.5	35	54	0	82	0	0	5	0	30	0	0	0	0	0	4	0	0	0	3286.3452	3290.6711	3284.4714	4133.1318	4383.2388	1.6193434	1.6174102	1.6199191	1.3043735	1.2353238	15	8	0.875	1.386425	24.838287	16.842974	15.515944	12.085313	9.8330545	7.0090737	24.838287	16.842974	15.515944	12.085313	9.8330545	6.5174918	0.70966536	0.44323617	0.29275367	0.1803778	0.11847053	0.074913703	4.4387965	330.92303	27.904806	13.100196	12.31552	10.444527	0.5793764	0.32641903	0.18171804	0.10058828	84.916664	0	0	1	3	0	0	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.65714288	-1.6521739	0.17391305	608.43146	1.7809315	606.65051	53.039043	79.742088	103.01637	21.84379	5.29251	15.658573	0	0	35.550434	294.28864	18.41943	24.717337	36.70599	11.530024	0	21.609356	58.609291	227.91353	144.79211	23.302103	7.9801702	8.1883268	0	24.663788	84
85	O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1ccncc1)N	BACE_85	1	Train	7.221849	343.3819	1.5828	4	0	3	26	1	1	4	84.470001	59.251999	97.7575	47.327999	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	12	0	0	2	4	0	1	0	1	0	0	0	0	0	0	1	2	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3.6459999	0	0	38.672298	0	0	2.0474	7.848	0	-0.37549999	0	9.1816998	0	0	0	0	0	0	6.2715001	11.1869	2.7644	0	0	16.0301	0	0	0	0	0	0	0	0	0	0	0	3.6459999	0	0	3.2227001	0	0	1.0237	1.962	0	-0.37549999	0	9.1816998	0	0	0	0	0	0	6.2715001	5.5934	2.7644	0	0	16.0301	0	0	0	0	0	0	0	0	0	0	0	142	366	174	395	47	19.473787	1.9872612	2.1148667	0.22660775	1507	4.6369233	24.273067	22	2.4400206	0.20425069	72.629196	102.58495	123.05405	55.5	6658	11185	19.142012	9	6954	19277	115.92308	77	1012	92	23.991957	6.1849709	2.4583411	490	225	8.6538458	1.1686391	14.202656	8.1766367	6.1029758	4.6133599	3.1345508	1.8374043	0.54625601	0.28195298	0.14530894	0.075628847	0.039677858	0.020191256	1151.9	109.25691	2.996968	1080	0.84585899	5	4	2.8611112	1.46	1.1116667	0.75523806	0.43927154	0.15748614	0.091566361	0.041016225	0.1724138	0.095238097	0.060874704	0.031739131	0.023652483	0.01936508	0.014642385	0.0068472237	0.0061044237	0.0068360376	0.43087733	5160	62.591702	102.58495	78.624123	0	0	13.25	58	23	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1174.8988	1175.5073	1174.9956	1322.2429	1361.8314	1.9919659	1.9910141	1.9918156	1.7927046	1.7470877	11	6	0.83333331	1.5662357	18.148054	12.625864	11.298205	10.366127	8.4392939	5.7184782	18.148054	12.625864	11.298205	10.366127	8.4392939	5.5184937	0.69800204	0.43537462	0.26900488	0.16993651	0.10682651	0.064168535	3.6132843	237.87793	19.322235	8.1632652	5.9972839	6.0666361	0.58486933	0.36687604	0.20918074	0.11967128	59.25	0	0	1	3	0	0	0	0	0	26	29	23	23	4	4	1	1	42	-19	0.88461536	-1.6521739	0.17391305	387.0213	0	387.0213	25.618038	62.533512	107.92239	43.68758	18.911983	0	0	0	0	128.34778	0	49.674915	9.7068186	0.44725937	0	34.319988	41.568829	90.833969	129.14587	20.071724	3.2717392	7.9801702	0	0	85
86	s1cc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_86	1	Train	7.221849	348.42151	2.0308001	3	0	3	25	1	1	4	99.82	56.084999	97.001701	47.014999	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	1	0	0	0	0	1	0	0	11	0	0	2	4	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	1	0	0	0	0	3.6338	0	0	35.884399	0	0	2.0425999	7.8397999	0	-0.345	0	9.1070004	0	0	0	0	0	0	6.1949	5.6311002	2.7486	0	0	15.8103	0	0	0	0	0	0	2.3887999	0	0	0	0	3.6338	0	0	3.2622001	0	0	1.0213	1.96	0	-0.345	0	9.1070004	0	0	0	0	0	0	6.1949	5.6311002	2.7486	0	0	15.8103	0	0	0	0	0	0	2.3887999	0	0	0	0	138	332.44446	170	360	44	18.780642	1.986755	2.1195962	0.23075163	1353	4.5100002	23.443857	22	2.4188302	0.20686819	70.576202	97.067062	116.62546	53	6010	9541.333	17.247999	9	6282	15505.667	108.24	73	881	85	21.716358	6.1079679	2.3779244	446	204	8.1599998	1.2064	13.586341	7.7983103	5.8791122	4.4542146	2.8546386	1.8535005	0.54345363	0.27851108	0.14339298	0.074236915	0.038576197	0.01971809	1039.8667	102.36036	2.9795761	900	0.8355332	5	4	2.7013888	1.4061111	1.0875	0.689161	0.34895834	0.16632023	0.089699075	0.029382717	0.17857143	0.097560979	0.061395202	0.031246914	0.02471591	0.02026944	0.013421474	0.0079200109	0.0068999287	0.0073456792	0.44200128	4528	59.925903	97.067062	80.124123	0	0	12.444445	30	17	24	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	1047.2142	1057.3909	1047.2997	1197.1774	1229.5204	1.9997624	1.9826607	1.999614	1.7754434	1.7352769	10	5	1	1.5618497	17.7945	12.625864	11.442543	10.619482	7.9937625	6.7383819	17.440947	12.125864	10.944652	10.116127	7.6851668	5.3442631	0.69763786	0.43306658	0.26694274	0.16860211	0.10385361	0.063622177	3.5388489	226.16287	18.844414	7.8560748	6.2634139	5.9217248	0.58826405	0.3715511	0.21151623	0.11975142	56.083332	0	0	2	2	0	0	0	0	0	25	28	22	22	4	4	1	1	40	-18	0.88	-1.6363636	0.18181819	367.086	0	367.086	25.618038	53.953518	98.480621	36.601162	18.911983	0	0	0	0	133.52069	0	40.23315	9.7068186	16.382317	0	34.319988	45.099949	71.636429	118.38372	20.071724	3.2717392	7.9801702	0	0	86
87	S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)[C@@H]1[NH2+]C(N(C)C1=O)(C)C)Cc1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1)C	BACE_87	1	Train	7.1487417	654.77191	0.64359999	5	4	11	46	4	5	4	161.11	120.002	170.3855	78.081001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	6	1	0	12	4	0	3	6	0	1	0	0	1	0	2	0	0	0	0	0	2	0	1	5	0	0	0	0	1	0	0	0	1	0	0	25.2812	2.3166001	0	41.029099	3.654	0	3.2493999	10.1779	0	1.2004	0	0	4.7891002	0	11.2579	0	0	0	0	0	6.8688002	0	18.0933	87.720001	0	0	0	0	16.6998	0	0	0	-2.9705	0	0	4.2135	2.3166001	0	3.4191	0.91350001	0	1.0831	1.6963	0	1.2004	0	0	4.7891002	0	5.6290002	0	0	0	0	0	3.4344001	0	18.0933	17.544001	0	0	0	0	16.6998	0	0	0	-2.9705	0	0	244	659.02368	286	561.76923	77	30.342129	1.735849	1.9340408	0.18154195	7900	7.6328502	39.667553	33	3.2252407	0.18974133	10758076	219.93341	267.69073	100.66666	32960	54989.77	57	19	33726	93444.156	343.47827	234	5036	286	84.195404	6.8588843	5.5095658	1362	650	14.130435	2.2665405	26.990015	15.472116	12.986477	8.924922	5.3930578	3.2996039	0.58673948	0.31575745	0.17789695	0.098076068	0.050877903	0.027045934	6935.6001	380.60144	5.6906476	1080	0.94727236	13.5	7.3333335	4.3611112	3.0366666	2.5419445	1.6400907	1.2691681	1.1368418	0.86344904	0.7540108	0.27551019	0.10045663	0.056637805	0.042769954	0.032589033	0.019524889	0.014757768	0.01321909	0.010158224	0.0095444405	0.56562358	42516	114.36945	219.93341	144.3541	0	0	26.277779	67	196	34	62	0	0	116	34	78	0	0	0	12	0	0	0	0	0	6484.9063	6616.061	6484.3228	8374.4385	8730.8506	1.81382	1.7807639	1.8138411	1.4168537	1.3590289	18	9	1	1.4965565	34.223961	22.367428	22.839224	17.82155	12.598082	8.9276114	33.973961	21.473089	21.428541	17.020687	12.176486	8.4361067	0.73856443	0.43822631	0.29354164	0.18704051	0.11487252	0.072103471	4.9920559	489.72858	39.230583	16.639544	14.306348	14.190847	0.60727227	0.34680986	0.16285029	0.093181215	119.55556	0	0	1	3	0	0	0	0	0	46	49	23	23	4	4	1	1	42	-19	0.5	-1.6521739	0.17391305	796.96619	1.7809315	795.18524	86.207703	119.82863	163.89737	-3.2393446	10.007607	10.364537	0	0	17.775217	392.12448	18.41943	53.815006	31.33322	33.880527	0	60.059982	62.662544	285.07263	160.50662	37.920414	-2.9193735	23.571255	7.9801702	24.663788	87
88	O=C(N)CC[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](CC1CCCCC1)C(=O)[O-])C)C)CC1CCCCC1	BACE_88	1	Train	7.1366773	879.1145	1.7862999	9	7	25	62	8	8	2	280.70001	164.332	227.4763	91.272003	1	1	0	0	1	0	1	0	0	0	0	1	0	0	1	0	0	0	0	0	1	0	1	1	0	0	1	1	0	0	0	0	0	0	0	8	16	0	0	12	0	8	0	0	0	0	1	0	0	4	0	0	0	0	0	2	0	2	7	0	0	1	1	0	0	0	0	0	0	0	37.435699	49.007599	0	0	15.9471	0	9.7809	0	0	0	0	9.9946003	0	0	25.4216	0	0	0	0	0	7.8575001	0	35.521099	137.7473	0	0	16.826401	22.7155	0	0	0	0	0	0	0	4.6795001	3.063	0	0	1.3289	0	1.2226	0	0	0	0	9.9946003	0	0	6.3554001	0	0	0	0	0	3.9288001	0	17.7605	19.6782	0	0	16.826401	22.7155	0	0	0	0	0	0	0	298	805	336	682	95	38.032413	1.6607143	1.8467476	0.16215228	19419	10.26917	50.824314	28	3.6940489	0.19172396	9.1103966e+011	318.7088	398.10938	138.5	77386	124887	101.52966	22	76331	197886	626.41937	437	11744	482	131.22493	7.1238389	3.0353539	2511	1253	20.209677	2.8616025	38.282352	22.623835	18.506109	12.347105	8.5872574	4.9840207	0.61745727	0.35910848	0.21518731	0.12224856	0.073395364	0.039872166	19045.334	264.68671	9.723875	36	1.0773255	15.5	7.7777777	5	4.3822222	3.0138888	2.1853061	1.6302084	1.2882339	1.0124999	0.90500963	0.24603175	0.090439275	0.052631579	0.042545848	0.025759734	0.018210884	0.014175724	0.011400299	0.0088043474	0.0081532402	0.50999945	141152	150.69633	318.7088	183.68735	0	0	37.75	184	722	0	0	0	0	640	0	0	0	0	0	0	0	0	0	0	0	17858.393	17881.006	17861.973	23300.975	24766.457	2.436615	2.4335082	2.4361284	1.8721466	1.7622458	26	13	1	2.2465782	46.843842	29.028467	26.930567	19.857258	14.640656	10.028415	46.843842	29.028467	26.930567	19.857258	14.640656	10.028415	0.75554585	0.46076933	0.31314611	0.1966065	0.12513381	0.080227315	5.9835205	676.86176	58.125977	29.691725	23.534626	27.83646	0.58339095	0.32431421	0.15900581	0.08929392	162.33333	0	0	0	2	0	0	0	0	0	62	63	12	12	2	2	1	1	22	-10	0.19354838	-1.6666666	0.16666667	1282.1437	25.13673	1257.007	221.85887	33.276997	281.90176	0	0	0	0	0	0	745.10602	76.352058	145.20039	21.746922	0	0	85.716515	57.416359	677.33759	85.224922	60.911049	7.9801702	64.257675	0	0	88
89	O=C(NC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C	BACE_89	1	Train	7.1307683	387.5173	5.3734999	2	2	5	29	0	0	4	68.010002	59.668999	118.8115	54.091	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	7	0	8	1	0	1	5	2	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	4.3544998	21.2034	0	30.1042	2.1759	0	1.7640001	12.1068	4.3729	0	0	9.8568001	0	0	6.0713	0	0	0	0	6.5082002	0	0	0	16.951401	0	0	0	0	0	0	0	0	0	0	0	4.3544998	3.0290999	0	3.763	2.1759	0	1.7640001	2.4214001	2.1863999	0	0	9.8568001	0	0	6.0713	0	0	0	0	6.5082002	0	0	0	16.951401	0	0	0	0	0	0	0	0	0	0	0	152	324	177	352	45	21.671013	2	2.1112418	0.21481292	2526	6.2216749	27.900398	21	3.069212	0.25450632	79.555016	110.51874	149.05087	60.5	11091	15863	30.848989	9	11770	23625	174.20689	126	1398	128	21.333101	5.3637481	1.5508722	780	358	12.344828	2.0118906	17.078712	10.645026	8.1575842	5.9749236	4.2946997	2.2198539	0.58892113	0.33265707	0.18539964	0.10482322	0.058831502	0.029998027	1976.5809	169.00549	5.206389	1260	0.99797118	5.5	3.1111112	1.75	1.6711111	0.79166669	0.62530613	0.44444445	0.30007559	0.198125	0.14855626	0.171875	0.070707068	0.03888889	0.042849004	0.021396397	0.018391356	0.014336918	0.0096798576	0.0070758928	0.0067525576	0.39520037	11940	65.910156	110.51874	86.266663	0	0	14.25	14	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2056.2144	2057.2212	2056.3711	2294.2131	2358.7231	1.5478944	1.5471561	1.5477802	1.3940786	1.3578978	16	8	1	1.2485031	20.216969	14.097357	12.649915	10.539213	8.6979942	5.6845207	20.216969	14.097357	12.649915	10.539213	8.6979942	5.6845207	0.69713682	0.4405424	0.28749809	0.18489847	0.1191506	0.076817848	4.1541958	250.40805	22.203125	10.543388	9.3471603	8.0722818	0.57853037	0.33433256	0.17913382	0.099421538	59.666668	0	0	0	4	0	0	0	0	0	29	32	22	23	4	3	0.75	1.3333334	43	-20	0.75862068	-1.8181819	0.13636364	500.75821	40.327595	460.43063	33.795143	64.333031	65.467857	40.327595	9.205164	0	4.2982249	0	0	283.33121	0	37.570381	9.4417677	0	0	56.248074	58.028893	203.95961	90.395477	37.133846	0	7.9801702	0	0	89
90	FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1C=C(N2CCCC2=O)C(=O)N(C=1)C1CCCC1)Cc1ccccc1	BACE_90	1	Train	7.1191864	611.67438	3.3829	4	3	12	44	2	2	5	108.25	115.085	158.1582	71.650002	0	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	10	0	11	3	0	3	5	0	1	0	0	1	0	1	0	0	0	0	0	1	1	1	3	0	0	0	0	3	0	0	0	0	0	0	0	25.648899	0	37.978901	3.8099	0	3.4684	8.8002005	0	-3.8624001	0	0	4.6827002	0	5.9811001	0	0	0	0	0	3.3073001	3.6773	17.7586	52.815899	0	0	0	0	47.751701	0	0	0	0	0	0	0	2.5648999	0	3.4526	1.27	0	1.1561	1.76	0	-3.8624001	0	0	4.6827002	0	5.9811001	0	0	0	0	0	3.3073001	3.6773	17.7586	17.605301	0	0	0	0	15.9172	0	0	0	0	0	0	232	665	271	598	68	31.61064	1.9061372	2.0511973	0.17786208	7363	7.783298	38.646107	31	3.0765922	0.20379908	11444.999	202.97385	254.9288	98.5	31669	54764	55.68182	15	33420	98804	334.68182	228	4694	236	79.714279	6.7457519	5.6917467	1313	609	13.840909	2.1353307	24.431601	15.171199	11.677316	8.4904079	5.2301884	3.9501948	0.55526364	0.31606662	0.17172523	0.097590894	0.051276356	0.031601559	6457.7334	488.05688	6.3240781	5400	0.94819993	9.5	5.3333335	2.8402777	2.5955555	1.9997222	1.1303401	0.70670348	0.69235796	0.58499998	0.37068054	0.19791667	0.078431375	0.041768789	0.037616748	0.026662963	0.015484111	0.0099535706	0.010490272	0.0084782606	0.0052954359	0.42680275	40851	107.59215	202.97385	133.12082	0	0	25.25	33	84	0	135	0	0	42	0	162	0	0	0	0	0	6	0	0	0	6173.3867	6182.5581	6169.981	7978.6021	8497.5225	1.4470757	1.4450845	1.4475324	1.1284511	1.0625961	17	9	0.8888889	1.2175756	31.269009	21.096375	19.751461	15.90785	11.72603	9.2842283	31.269009	21.096375	19.751461	15.90785	11.72603	8.4065638	0.71065933	0.43950781	0.29046264	0.18284886	0.11496108	0.073100552	5.1236043	457.36642	35.138969	16.284073	15.523553	13.004671	0.58793288	0.33792245	0.1756469	0.10023122	115.08334	0	0	2	3	0	0	0	0	0	44	48	28	28	5	5	1	1	51	-23	0.63636363	-1.6428572	0.17857143	734.08813	1.7809315	732.30725	60.872654	109.34258	123.13677	10.921895	64.050812	4.6843634	0	0	0	361.07907	18.118513	53.815006	7.2262611	54.055416	0	77.538704	37.318661	211.68037	193.81654	23.654478	0	23.859961	6.9041042	26.100143	90
91	Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)CF	BACE_91	1	Train	7.1135092	389.3313	2.3355	5	1	5	28	2	2	3	113.39	84.751999	90.797401	41.542999	0	1	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	2	0	6	1	1	2	5	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	3	0	0	0	0	0	0	0	0.62239999	0	14.3419	-0.93180001	2.4856	0.59869999	3.3439	0	-1.2977	0	8.3963003	0	0	4.0318999	0	9.8081999	0	5.2511001	4.9549999	0	0	0	14.4389	6.6494002	0	0	0	52.759102	0	0	0	0	0	0	0	0.31119999	0	2.3903	-0.93180001	2.4856	0.29929999	0.6688	0	-1.2977	0	8.3963003	0	0	4.0318999	0	9.8081999	0	5.2511001	4.9549999	0	0	0	14.4389	6.6494002	0	0	0	17.586399	0	0	0	0	0	0	146	534	174	454	49	19.186106	1.8162162	1.9842045	0.22830035	2094	5.5396824	26.509998	20	2.8797061	0.23250341	1071.1284	108.5172	139.6537	65	8812	18060	24.285715	10	8880	36930	149.57143	108	1164	130	61.743057	6.4551835	3.4584842	650	310	11.071428	1.6479592	14.325047	8.0505552	5.979135	4.2250152	2.7341263	1.4424899	0.51160878	0.26835185	0.13904965	0.072845094	0.037453786	0.018980131	1686.8334	101.08593	4.4794354	216	0.80505556	7.5	4.4444447	2.5625	2.2177777	1.125	0.64816326	0.49479166	0.32048374	0.174375	0.17732884	0.25	0.10335917	0.05229592	0.048212558	0.026785715	0.019063625	0.017061781	0.011869769	0.0067067305	0.0088664424	0.53535527	8771	64.671486	108.5172	86.505096	0	0	17.5	72	63	0	107	0	0	9	0	37	0	0	0	0	0	14	0	0	0	1642.7084	1645.8134	1640.1654	2164.4456	2322.9099	2.0560589	2.0526052	2.0584474	1.5892042	1.4898124	14	7	1	1.6190413	20.31119	13.390214	12.039306	10.482152	8.3540268	5.7499352	20.31119	13.390214	12.039306	10.482152	8.3540268	5.7499352	0.72539967	0.44634047	0.27998385	0.18072675	0.11443873	0.07565704	3.7638469	243.47282	22.507435	9.7539873	6.9444265	7.8406157	0.5865646	0.36386234	0.19122434	0.1036772	84.75	0	0	0	3	0	0	0	0	0	28	30	18	18	3	3	1	1	33	-15	0.64285713	-1.6666666	0.16666667	406.00595	0	406.00595	35.243824	37.363598	93.388649	20.673861	32.102867	10.364537	4.6994457	0	17.775217	154.39397	9.7519655	30.791382	79.482048	18.28244	0	0	42.899986	18.252514	127.66478	65.378822	-3.9484723	9.7590303	7.6914635	0	91
92	FC1(F)CN2C(=NC1)[C@]([NH+]=C2N)(c1cc(ccc1)C#CCOC)c1ccc(OC(F)F)cc1	BACE_92	1	Train	7.1100001	461.4321	2.4538	3	0	6	33	1	1	4	74.050003	89.334999	104.0813	49.860001	1	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	1	3	0	8	1	2	2	4	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	0	2	0	0	0	4	0	0	0	0	0	0	3.5648	3.2411001	0	26.4013	-2.2602	8.8685999	3.6547999	7.2428002	0	-1.6819	0	9.8863001	0	0	0	0	0	0	6.2646999	0	2.9809999	0	0	0	13.5831	0	0	0	65.4599	0	0	0	0	0	0	3.5648	1.0804	0	3.3002	-2.2602	4.4342999	1.8274	1.8107001	0	-0.84100002	0	9.8863001	0	0	0	0	0	0	6.2646999	0	2.9809999	0	0	0	6.7915001	0	0	0	16.365	0	0	0	0	0	0	178	597	213	518	57	23.34499	1.8679246	2.0287583	0.20696798	3045	5.7670455	29.993847	26	2.8497765	0.20182233	1913.2985	141.71976	171.22314	76	12819	25335	37.294765	12	12971	50128	184.54546	116	2262	180	57.37764	6.1210675	4.3044515	778	369	11.181818	1.6253444	17.617605	9.9964962	7.5606465	5.3043513	3.8521831	2.4772625	0.53386682	0.27768043	0.1426537	0.07470917	0.039307989	0.019818099	2345.7012	177.28134	3.1007183	1044	0.83304131	9	4.4444447	3.4861112	2.5216665	1.5286111	1.2082086	0.8264243	0.54347759	0.45907408	0.24303846	0.25	0.083857439	0.061159845	0.041338798	0.024263669	0.022374233	0.016865803	0.012351763	0.01177113	0.0081012817	0.5239827	12878	80.975334	141.71976	101.40472	0	0	20	15	64	0	104	0	0	12	0	76	0	0	0	0	0	52	0	0	0	2384.0952	2388.1853	2380.0671	3218.6887	3451.5398	1.9769397	1.9741809	1.979262	1.5303407	1.4425182	15	8	0.875	1.5568347	23.639618	15.747986	15.043676	11.70439	10.094809	7.8853197	23.639618	15.747986	15.043676	11.70439	10.094809	7.6853356	0.71635205	0.43744406	0.28384295	0.16485056	0.10300826	0.064044461	4.107141	325.36429	25.8456	10.798497	8.7335587	8.4573832	0.58555359	0.3282409	0.18653879	0.11584771	91.833336	0	0	1	3	0	0	0	0	0	33	36	21	23	4	2	0.5	2	44	-21	0.63636363	-2	0.095238097	504.59668	33.620392	470.97629	49.834618	62.533512	60.705395	8.4784403	52.503624	5.0651884	36.036945	28.375778	0	201.06319	10.004236	19.458784	54.134605	36.484203	14.337763	25.739992	44.36734	17.986147	215.95212	37.490536	7.3400974	0	-7.3799906	28.680849	92
93	O1C[C@H](NC(=O)c2cc(cc(c2)[C@@H](O)[NH2+][C@H](C\C=C\C1)c1ccccc1)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C	BACE_93	1	Train	7.1079054	559.73877	2.2483001	4	5	7	41	4	4	4	112.01	88.834	161.04539	74.473	1	1	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	3	5	2	12	5	0	1	6	0	0	0	0	2	0	1	0	0	0	0	0	0	0	2	1	1	0	0	0	0	0	0	0	0	0	0	14.43	13.5984	9.2041998	49.3591	7.8108001	0	1.3738	16.8839	0	0	0	0	10.1621	0	6.1237998	0	0	0	0	0	0	0	35.380299	18.418699	10.0214	0	0	0	0	0	0	0	0	0	0	4.8099999	2.7197001	4.6020999	4.1132998	1.5622	0	1.3738	2.8139999	0	0	0	0	5.0811	0	6.1237998	0	0	0	0	0	0	0	17.6901	18.418699	10.0214	0	0	0	0	0	0	0	0	0	0	206	462	235	452	64	29.125732	1.9069767	2.0347719	0.18529409	6216	7.5804877	36.726414	24	3.3885508	0.21655528	3947.8455	181.99269	233.4836	87.5	26434	38941	52.5116	12	27577	59291	303.21951	221	3371	225	41.354515	6.3780565	2.1744263	1321	621	15.146341	2.4568708	24.370813	14.615999	11.30694	7.6007385	5.210547	3.2081418	0.59441006	0.33218181	0.19164306	0.1041197	0.058545474	0.033769913	4716.1006	289.27448	5.535635	3096	0.99654543	8	4.2222223	2.375	2.3066666	1.5902778	0.85795915	0.796875	0.63467658	0.40595677	0.24171615	0.18181819	0.071563087	0.037109375	0.035487179	0.022398278	0.012083932	0.010485197	0.0096163116	0.0075177182	0.0054935487	0.38807926	34641	97.674965	181.99269	122.82295	0	0	21.75	20	61	0	0	0	0	37	0	0	0	0	0	0	0	0	0	0	0	5292.1904	5296.5649	5293.106	6730.5737	7080.0366	1.5806398	1.5792745	1.5803598	1.2385703	1.1764498	20	10	1	1.3480283	29.19166	19.795734	17.613138	14.033362	11.097729	7.8863902	29.19166	19.795734	17.613138	14.033362	11.097729	7.8863902	0.71199167	0.44990304	0.29852778	0.19223784	0.12469358	0.08301463	4.8910184	401.39545	33.884296	17.477736	14.101563	14.44441	0.57386762	0.32713497	0.17064203	0.096808635	88.833336	0	0	0	3	0	0	0	1	0	41	44	30	33	4	1	0.25	4	65	-32	0.73170733	-2.1333334	0.033333335	768.68958	33.786152	734.90344	66.894096	130.95944	111.37412	30.224287	15.588823	0	0	0	0	413.6488	46.843094	17.938335	6.7790017	0	0	98.128723	47.941147	165.58939	263.47699	45.889336	0	26.776001	0	49.327576	93
94	[NH+]=1[C@](N=C(C)C=1N)(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC	BACE_94	1	Train	7.1023731	329.41821	2.4388001	2	0	3	25	1	1	4	65.239998	47.084999	87.850197	44.511002	1	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	7	1	2	2	4	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.0626001	3.3787999	0	25.776501	2.5941999	8.7196999	5.3069	9.6766005	0	1.552	0	10.0398	0	0	0	0	0	0	7.5201998	5.9464998	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.0313001	3.3787999	0	3.6824	2.5941999	4.3599	2.6533999	2.4191999	0	1.552	0	10.0398	0	0	0	0	0	0	7.5201998	5.9464998	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	138	301	168	344	42	18.780642	1.986755	2.1195962	0.23075163	1471	4.9033332	23.814072	22	2.694694	0.22853397	69.282036	93.765297	118.70451	52	6492	9836	19.4272	9	6764	15260	117.68	84	842	98	15.766025	2.1086707	1.6682146	516	236	9.4399996	1.4624	14.504793	8.5835257	6.6946397	5.012753	3.5210319	2.282928	0.58019173	0.3065545	0.1632839	0.08794304	0.048903219	0.025942363	1150	113.20145	3.5928698	540	0.91966349	6	3.2777779	1.9861112	1.4422222	1.0144445	0.44816324	0.37507087	0.21442744	0.16500771	0.097749203	0.21428572	0.086257309	0.047288358	0.036055554	0.026695907	0.014938775	0.014425802	0.0097467015	0.0097063361	0.0088862916	0.45940048	5436	57.862583	93.765297	74.271431	0	0	12	30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1145.6666	1146.1873	1145.7441	1262.4523	1294.7333	1.8405033	1.8396959	1.8403832	1.6787457	1.6398335	12	6	1	1.4338381	17.440947	12.120159	11.075248	9.6225204	7.7111807	5.7715259	17.440947	12.120159	11.075248	9.0476055	7.7111807	5.4741163	0.69763786	0.43286282	0.27012801	0.16754825	0.10709973	0.066757515	3.6559384	218.517	18.367348	8.792244	6.5850339	6.4596076	0.58485717	0.35760495	0.2021687	0.11822191	51.083332	1	0	1	2	0	0	0	0	0	25	28	20	20	4	4	1	1	36	-16	0.80000001	-1.6	0.2	401.85712	38.069756	363.78735	40.302475	47.913269	70.421089	22.76877	17.733082	0	0	28.375778	0	174.34264	0	9.4417677	27.804478	0	14.038015	17.159994	55.7575	148.44559	88.265862	25.085007	0	0	3.5270081	12.331894	94
95	O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC)N	BACE_95	1	Train	7.09691	361.40051	0.63340002	5	0	4	27	1	1	4	102.29	61.751999	102.5757	46.596001	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	2	1	0	9	0	0	2	4	0	1	0	1	0	0	0	0	0	0	1	3	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	7.9590998	2.3055	0	28.5509	0	0	2.0741	7.5583	0	-0.3928	0	9.2601004	0	0	0	0	0	0	6.3372998	16.9286	2.7897999	3.2814	0	16.221001	0	0	0	0	0	0	0	0	0	0	0	3.9795001	2.3055	0	3.1723001	0	0	1.0369999	1.8896	0	-0.3928	0	9.2601004	0	0	0	0	0	0	6.3372998	5.6429	2.7897999	3.2814	0	16.221001	0	0	0	0	0	0	0	0	0	0	0	148	394	182	426	48	19.879253	1.9401197	2.0881293	0.22428486	1685	4.80057	25.09445	23	2.596344	0.20390782	216.7164	108.01995	129.74266	58.5	7364	12416	21.336077	10	7624	21251	124.81481	82	1156	99	26.661777	6.2535844	2.5020826	534	247	9.1481485	1.21262	15.07214	8.5830355	6.337244	4.7893171	3.0460906	2.0103967	0.55822736	0.28610119	0.14402828	0.07483308	0.038558107	0.019709771	1307.6	119.66499	3.0613382	900	0.85830355	6	4.2222223	2.9236112	1.7011111	1.2541666	0.92272109	0.49397674	0.24845679	0.14532407	0.049484745	0.2	0.095959596	0.060908563	0.035439815	0.026128473	0.021969549	0.014113622	0.0092021031	0.0085484749	0.0061855931	0.47227019	5965	65.248177	108.01995	82.281723	0	0	14.25	123	35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1312.7024	1313.7078	1312.8585	1551.0787	1616.342	1.9964782	1.9950929	1.9962639	1.7205927	1.6590925	12	6	1	1.5661124	19.018297	13.057715	11.747521	10.879533	8.2617369	6.4072332	19.018297	13.057715	11.747521	10.879533	8.2617369	5.8211665	0.70438135	0.4352572	0.26698911	0.1699927	0.10457895	0.063273549	3.6720424	250.68675	20.280001	8.3935947	6.5	6.3045225	0.58789885	0.37121579	0.20568611	0.1189346	61.75	0	0	2	2	0	0	0	0	0	27	30	22	22	4	4	1	1	40	-18	0.81481481	-1.6363636	0.18181819	418.55029	0	418.55029	42.385132	28.213524	132.00191	43.68758	18.911983	13.263793	0	0	0	140.08636	0	32.578724	28.590353	11.977283	0	25.739992	23.488304	121.89202	118.93403	44.097675	3.2717392	7.9801702	0	0	95
96	O1c2c(cc(cc2)-c2cc(ccc2)C#N)[C@]2(N=C(N)N(C)C2=O)CC1(C)C	BACE_97	1	Train	7.0268722	360.40909	2.6264999	4	0	2	27	1	1	4	91.709999	63.668999	101.6118	45.965	1	1	0	1	0	1	1	1	0	1	0	1	0	0	0	0	1	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	1	0	7	0	1	2	5	0	2	0	1	0	0	0	0	1	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	12.6279	2.1347001	0	23.269199	0	3.0174999	2.4252	9.2964001	0	0.84780002	0	9.3965998	0	0	0	0	10.6876	0	6.6206002	0	2.9319	0	0	16.5173	8.8369999	0	0	0	0	0	0	0	0	0	0	4.2093	2.1347001	0	3.3241999	0	3.0174999	1.2126	1.8593	0	0.42390001	0	9.3965998	0	0	0	0	10.6876	0	6.6206002	0	2.9319	0	0	16.5173	8.8369999	0	0	0	0	0	0	0	0	0	0	154	386	189	416	51	19.186106	1.8409091	2.0352049	0.22830035	1678	4.7806268	25.004404	26	2.509362	0.2045338	1126.1749	109.35252	129.66862	58	7294	12219	20.773663	12	7483	20681	124.2963	86	1034	103	30.978874	6.1240358	2.334558	519	241	8.9259262	1.2784636	15.484046	8.7328033	7.6365237	5.1254416	3.8255582	2.4530692	0.57348317	0.29109344	0.16247924	0.078852952	0.0429838	0.022300629	1187.6952	108.69191	2.8661904	1050	0.87328029	8.5	4.4444447	3.5486112	2.4849999	1.6083333	0.71845806	0.58336878	0.33738032	0.27938271	0.14784409	0.28333333	0.09456265	0.069580607	0.050714284	0.034219857	0.019417785	0.020834599	0.012976166	0.013969135	0.012320342	0.59960842	5993	66.407356	109.35252	79.513008	0	0	14	36	43	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	1326.131	1326.8147	1326.2853	1570.4066	1628.3573	1.9911155	1.9901371	1.990883	1.6887065	1.6324131	11	6	0.83333331	1.5720644	19.396976	12.754786	12.748141	10.75736	9.0155697	6.8370557	19.396976	12.754786	12.748141	10.75736	9.0155697	6.6370716	0.71840656	0.42515954	0.27123705	0.16549785	0.10129854	0.063210204	3.5851152	255.61693	20.280001	7.3562698	5.7577853	5.5253758	0.60824513	0.36512998	0.20103738	0.12044136	63.666668	0	0	1	3	0	0	0	0	0	27	30	20	22	4	2	0.5	2	42	-20	0.74074072	-2	0.1	419.55734	0	419.55734	50.678848	49.363106	63.437569	9.7519655	36.015522	5.0651884	0	0	0	205.24516	9.7519655	30.791382	9.7068186	18.7297	0	25.739992	58.844093	139.94521	94.439529	20.071724	3.556777	7.9801702	0	0	97
97	O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1c2c(n(c1)C(=O)N(CCCC)CCCC)cccc2)Cc1ccccc1	BACE_98	1	Train	7.0268722	599.78278	5.8397002	4	3	16	44	2	2	4	100.41	95.501999	171.7834	80.000999	1	1	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	3	9	0	14	2	0	2	4	2	0	0	0	1	0	1	0	0	0	0	0	1	1	1	2	1	0	0	0	0	0	0	0	0	0	0	13.8541	27.1092	0	54.0303	2.6087	0	2.8878	10.0287	4.4419999	0	0	0	5.1217999	0	6.1961999	0	0	0	0	0	4.5103002	3.5571001	18.082899	37.7159	8.1490002	0	0	0	0	0	0	0	0	0	0	4.618	3.0121	0	3.8592999	1.3043	0	1.4439	2.5072	2.221	0	0	0	5.1217999	0	6.1961999	0	0	0	0	0	4.5103002	3.5571001	18.082899	18.858	8.1490002	0	0	0	0	0	0	0	0	0	0	218	519	252	522	67	31.205173	1.9130435	2.032382	0.17901388	7516	7.9450316	38.79055	24	3.345938	0.2086098	4059.1841	198.96344	255.67815	94	31409	47096	61.73967	12	32220	71706	341.63635	235	4692	270	43.517056	6.8948541	2.1404397	1414	675	15.340909	2.2355373	26.245302	15.814692	11.32371	7.9980955	5.3250384	3.4076233	0.59648412	0.33648282	0.18264049	0.098741919	0.053250384	0.029376062	6721.7124	385.08936	6.2720857	1044	1.0094484	7	4.2222223	3.2013888	2.4105556	1.5802778	1.1789569	0.80998439	0.73599303	0.47782406	0.3333374	0.14893617	0.068100356	0.047781926	0.035449345	0.021948302	0.015719425	0.010945735	0.010082096	0.006826058	0.0051282677	0.36578941	42703	104.40316	198.96344	133.52856	0	0	23.5	34	102	0	0	0	0	54	0	0	0	0	0	0	0	0	0	0	0	6301.9883	6309.7798	6303.2544	8234.375	8749.0977	1.6607109	1.6586403	1.6603801	1.2764711	1.2022848	20	10	1	1.391598	31.312979	21.443422	18.007128	15.106531	11.875837	8.665967	31.312979	21.443422	18.007128	15.106531	11.875837	8.4289675	0.7116586	0.45624301	0.29043755	0.18650039	0.11875837	0.075936645	5.1485152	440.46301	36.829334	19.732571	16.111383	16.51676	0.55790043	0.328475	0.18042189	0.10595044	95.5	0	0	1	3	0	0	0	0	0	44	47	21	23	4	2	0.5	2	44	-21	0.47727272	-2	0.095238097	823.85199	1.7809315	822.07111	90.97316	128.17847	97.218269	21.378819	9.0477715	5.0651884	4.2982249	0	0	467.69214	28.171394	35.318058	7.4839597	0	0	115.31015	41.449295	271.85214	250.05069	23.654478	0	15.87979	0	34.682064	98
98	Clc1ccc(nc1)C(=O)Nc1cc([C@]2([NH+]=C(N)[C@@H]3[C@H](C2)C3)C)c(F)cc1	BACE_99	1	Train	7.0177288	373.83179	1.0624	2	1	3	26	3	3	4	81.980003	61.195999	94.5252	44.549	1	1	0	1	1	0	1	1	0	1	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	1	0	0	0	0	1	0	1	2	0	6	2	0	2	5	0	1	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	1	0	0	0	0	1	0	4.7242999	5.8494	0	17.524099	4.2775002	0	3.4412	7.2202001	0	1.4322	0	10.2155	0	0	4.6025	0	0	0	0	5.2628002	0	0	0	14.8931	0	0	0	0	18.2791	0	0	0	0	6.9221001	0	4.7242999	2.9247	0	2.9207001	2.1387	0	1.7206	1.444	0	1.4322	0	10.2155	0	0	4.6025	0	0	0	0	5.2628002	0	0	0	14.8931	0	0	0	0	18.2791	0	0	0	0	6.9221001	0	146	360.60495	176	367.11111	43	18.898424	1.8909091	2.0685802	0.23003145	1716	5.2800002	24.952364	24	2.7381494	0.23879382	302.40372	97.981598	126.46438	56.833332	7631	12094.667	21.307692	11	8072	19899.111	132	96	936	104	35.332767	6.5421262	2.046931	591	268	10.307693	1.5384616	14.221757	8.4902687	7.2292547	5.1100488	3.8099141	2.4186788	0.54699063	0.29276788	0.16430125	0.089649975	0.050798856	0.028793797	1349.7451	128.02238	4.2881551	612	0.87830365	7.5	4.3333335	2.5972223	1.8316667	1.0244445	0.65886623	0.46963578	0.28722599	0.19031635	0.19253545	0.25862068	0.10569106	0.060400516	0.048201755	0.03013072	0.02058957	0.017393917	0.012488087	0.0086507434	0.012033466	0.56216705	6881	60.08567	97.981598	80.274704	0	0	13.666667	35	21	0	23	33	0	0	0	7	6	0	0	0	0	0	11	0	0	1337.3414	1350.1957	1336.345	1727.8599	1832.2095	1.729051	1.7172292	1.7299668	1.3562043	1.2823569	13	7	0.85714287	1.3542646	18.974327	12.642668	12.60324	10.18398	8.3643141	5.9024186	18.474327	12.353992	12.194992	9.4564724	8.1976471	5.5749402	0.71055102	0.42599973	0.27715892	0.17511986	0.10930196	0.067987077	3.7574306	226.77008	19.702196	8.8210316	7.3946161	6.6843729	0.60691392	0.35579616	0.18721555	0.10663169	63.694443	1	0	0	3	0	0	0	0	0	26	29	19	21	4	2	0.5	2	40	-19	0.73076922	-2	0.10526316	401.36041	5.2446146	396.11581	40.724373	37.363598	95.613304	10.921895	2.646255	12.281507	4.6994457	0	17.775217	179.33484	0	30.791382	38.982903	0	0	26.907076	45.942348	128.97832	67.444122	40.487206	-5.5363908	7.3400974	7.6914635	12.331894	99
99	S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)c1ccccc1)C	BACE_100	1	Train	7.0087738	536.66241	2.8557999	4	3	12	38	2	3	4	128.77	91.584999	142.38519	68.043999	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	2	3	0	13	3	0	2	5	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	4	0	0	0	0	0	0	0	0	1	0	0	7.0286999	8.7174997	0	45.4245	5.1588001	0	1.8315001	9.2437	0	0	0	0	5.2172999	0	5.8697	0	0	0	0	0	2.8966	0	17.3986	66.949303	0	0	0	0	0	0	0	0	-2.8770001	0	0	3.5143001	2.9058001	0	3.4942	1.7196	0	0.91579998	1.8487	0	0	0	0	5.2172999	0	5.8697	0	0	0	0	0	2.8966	0	17.3986	16.737301	0	0	0	0	0	0	0	0	-2.8770001	0	0	198	493.02368	229	418.76923	58	26.640825	1.8612245	2.0159173	0.19374306	4726	6.7226171	34.113949	26	2.8893578	0.20169574	9578.3135	165.54378	208.85706	81.166664	20139	31454.076	42.263157	13	20936	50725.539	248.73685	169	3030	165	58.198471	6.5334368	5.3590698	967	455	11.973684	1.6121883	21.877909	13.341507	10.577147	7.3124251	4.6748548	2.7975006	0.57573444	0.32540262	0.18236461	0.1029919	0.05499829	0.03008065	4169.1665	275.16718	4.8435254	648	0.97620785	9	4.7222223	2.5347223	1.9905555	1.826389	1.3102947	0.78989512	0.72916669	0.5425154	0.37373123	0.21951219	0.085858583	0.043702107	0.034922026	0.028098291	0.01926904	0.011789479	0.011393229	0.009041924	0.0071871392	0.46358687	22468	90.223511	165.54378	121.81675	0	0	20.527779	18	88	17	0	0	0	70	23	0	0	0	0	0	0	0	0	0	0	3809.7813	3913.6868	3810.2424	4790.2627	4919.3882	1.7802372	1.7374299	1.7800211	1.4275025	1.3874363	15	8	0.875	1.4426795	27.535881	19.007549	18.52075	14.281596	10.389349	7.1693039	27.285881	18.113213	17.110067	12.905817	9.9677544	6.7944503	0.71804953	0.44178566	0.29500115	0.18979143	0.1172677	0.073852718	4.6503339	369.63202	31.435986	16.219259	13.819818	13.417589	0.59044486	0.33377522	0.16244531	0.092914194	92.638885	1	0	0	3	0	0	0	0	0	38	41	21	21	4	4	1	1	38	-17	0.55263156	-1.6190476	0.19047619	645.42664	44.714607	600.71204	42.20031	94.088631	125.61619	42.933678	9.7188988	4.6843634	0	0	0	326.18454	18.41943	35.876671	6.7790017	33.175568	0	85.799973	32.550571	176.02522	193.18365	17.708305	5.3646483	15.87979	0	24.663788	100
100	S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)c(O)cc2)C)CN1C)c1cc(F)ccc1	BACE_101	1	Train	7	478.59991	1.3719	3	1	5	33	3	4	4	82.900002	79.834999	124.0504	56.555	1	1	0	1	1	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	4	5	0	7	2	0	0	5	0	1	0	0	0	0	0	0	0	1	0	0	2	0	1	2	1	0	0	0	1	0	0	0	1	0	0	18.403	14.6129	0	24.197599	3.9528999	0	0	9.0516005	0	1.1684999	0	0	0	0	0	0	0	4	0	0	7.0654001	0	14.61	34.959499	8.9408998	0	0	0	17.680099	0	0	0	-2.9224	0	0	4.6008	2.9226	0	3.4568	1.9764	0	0	1.8103	0	1.1684999	0	0	0	0	0	0	0	4	0	0	3.5327001	0	14.61	17.4797	8.9408998	0	0	0	17.680099	0	0	0	-2.9224	0	0	182	449.02368	219	366.38461	59	22.769625	1.8	1.9936929	0.20956659	3237	6.130682	30.322018	28	2.9226968	0.21851416	8630.1064	140.15825	173.50848	71.666664	13786	21987	33.823692	14	14163	35872.152	196.18182	142	1788	142	50.141163	6.3107443	5.563839	833	391	11.848485	1.8200184	19.883142	11.882572	10.33097	7.4511237	5.7293296	3.9424026	0.60251951	0.33007145	0.18783581	0.10207018	0.058462545	0.033986229	2440.8	184.46864	4.3686419	1080	0.99021435	10.5	5.1111112	4.4236112	2.9400001	1.6461111	1.2417233	0.59116358	0.50644052	0.2675077	0.26783183	0.29166666	0.092929296	0.074976459	0.050689656	0.028381227	0.024347516	0.01642121	0.015346683	0.0083596157	0.0095654232	0.6031183	14930	80.723747	140.15825	105.90108	0	0	18.277779	11	71	7	18	0	0	51	23	39	0	0	0	5	0	0	0	0	0	2607.4285	2682.5266	2606.8582	3700.7153	3883.7593	1.7535747	1.7034824	1.7537593	1.2544686	1.1977654	15	8	0.875	1.4271082	24.215891	16.303186	16.872881	13.677886	11.462852	8.7722845	23.965891	15.514511	15.560295	12.320069	10.32527	7.4655485	0.72623914	0.43095866	0.28291446	0.16876808	0.10535989	0.067257188	4.1131697	321.19873	26.502689	10.433482	8.508337	8.3792534	0.60546809	0.34853351	0.19001396	0.11354328	79.388885	0	0	1	3	0	0	0	0	0	33	36	22	23	4	3	0.75	1.3333334	43	-20	0.66666669	-1.8181819	0.13636364	585.2027	-3.4995475	588.70221	68.337051	57.181698	70.701874	9.7519655	2.646255	20.494913	0	0	17.775217	338.31369	22.638645	0	17.775217	33.433266	-0.61986178	17.159994	73.817162	232.2424	143.87569	21.986883	0	10.561397	0	12.331894	101